For BMRB entry 25640: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 120.899 4.428 RESID 2 (D): HA 4.746 4.746 5.090 -0.344 RESID 2 (D): C 176.061 176.061 175.620 0.441 RESID 2 (D): CA 53.144 53.144 53.546 -0.402 RESID 2 (D): CB 42.761 42.761 42.717 0.044 RESID 2 (D): H 9.430 9.430 7.872 1.558 RESID 3 (V): N 124.442 124.442 125.735 -1.293 RESID 3 (V): HA 3.447 3.447 3.882 -0.435 RESID 3 (V): C 177.705 177.705 177.026 0.679 RESID 3 (V): CA 66.460 66.460 65.565 0.895 RESID 3 (V): CB 32.669 32.669 32.383 0.286 RESID 3 (V): H 8.549 8.549 8.721 -0.172 RESID 4 (E): N 120.767 120.767 120.668 0.099 RESID 4 (E): HA 4.008 4.008 4.158 -0.150 RESID 4 (E): C 180.435 180.435 178.438 1.997 RESID 4 (E): CA 59.058 59.058 60.148 -1.090 RESID 4 (E): CB 29.700 29.700 28.849 0.851 RESID 4 (E): H 8.068 8.068 8.533 -0.465 RESID 5 (K): N 121.422 121.422 119.783 1.639 RESID 5 (K): HA 3.856 3.856 4.157 -0.301 RESID 5 (K): C 180.659 180.659 178.783 1.876 RESID 5 (K): CA 59.831 59.831 58.566 1.265 RESID 5 (K): CB 33.106 33.106 31.768 1.338 RESID 5 (K): H 8.022 8.022 8.283 -0.261 RESID 6 (G): N 107.678 107.678 108.327 -0.649 RESID 6 (G): C 174.426 174.426 175.550 -1.124 RESID 6 (G): CA 46.997 46.997 47.086 -0.089 RESID 6 (G): H 8.587 8.587 8.633 -0.046 RESID 7 (K): N 124.439 124.439 121.429 3.010 RESID 7 (K): HA 2.232 2.232 2.607 -0.375 RESID 7 (K): C 177.774 177.774 177.763 0.011 RESID 7 (K): CA 59.470 59.470 58.539 0.931 RESID 7 (K): CB 32.288 32.288 31.920 0.368 RESID 7 (K): H 7.978 7.978 7.495 0.483 RESID 8 (K): N 117.447 117.447 120.011 -2.564 RESID 8 (K): HA 3.850 3.850 4.030 -0.180 RESID 8 (K): C 179.607 179.607 178.948 0.659 RESID 8 (K): CA 59.706 59.706 59.347 0.359 RESID 8 (K): CB 32.498 32.498 32.343 0.155 RESID 8 (K): H 6.903 6.903 7.313 -0.410 RESID 9 (I): N 119.415 119.415 118.333 1.082 RESID 9 (I): HA 3.480 3.480 3.920 -0.440 RESID 9 (I): C 177.247 177.247 178.388 -1.141 RESID 9 (I): CA 64.988 64.988 64.669 0.319 RESID 9 (I): CB 37.682 37.682 37.624 0.058 RESID 9 (I): H 7.492 7.492 8.264 -0.772 RESID 10 (F): N 121.305 121.305 121.126 0.179 RESID 10 (F): HA 3.416 3.416 4.328 -0.912 RESID 10 (F): C 178.987 178.987 177.275 1.712 RESID 10 (F): CA 63.111 63.111 60.844 2.267 RESID 10 (F): CB 39.903 39.903 39.739 0.165 RESID 10 (F): H 8.371 8.371 7.585 0.786 RESID 11 (V): N 121.877 121.877 116.269 5.608 RESID 11 (V): HA 3.818 3.818 3.152 0.666 RESID 11 (V): C 177.919 177.919 176.523 1.396 RESID 11 (V): CA 66.838 66.838 65.219 1.619 RESID 11 (V): CB 32.371 32.371 31.478 0.893 RESID 11 (V): H 8.840 8.840 8.178 0.662 RESID 12 (Q): N 117.713 117.713 115.522 2.191 RESID 12 (Q): HA 4.107 4.107 4.231 -0.124 RESID 12 (Q): C 178.518 178.518 177.161 1.357 RESID 12 (Q): CA 58.951 58.951 56.790 2.161 RESID 12 (Q): CB 29.917 29.917 29.633 0.284 RESID 12 (Q): H 7.801 7.801 7.505 0.296 RESID 13 (K): N 112.840 112.840 118.427 -5.587 RESID 13 (K): HA 4.286 4.286 4.431 -0.145 RESID 13 (K): C 176.952 176.952 177.220 -0.268 RESID 13 (K): CA 56.950 56.950 57.355 -0.405 RESID 13 (K): CB 35.089 35.089 33.781 1.308 RESID 13 (K): H 8.435 8.435 7.907 0.528 RESID 14 (C): N 115.465 115.465 116.843 -1.378 RESID 14 (C): HA 4.420 4.420 4.649 -0.229 RESID 14 (C): C 178.611 178.611 176.631 1.980 RESID 14 (C): CA 55.043 55.043 59.055 -4.012 RESID 14 (C): CB 37.820 37.820 28.051 9.769 RESID 14 (C): H 8.059 8.059 7.569 0.490 RESID 15 (A): N 123.801 123.801 123.037 0.764 RESID 15 (A): HA 5.926 5.926 3.656 2.270 RESID 15 (A): C 178.892 178.892 179.857 -0.965 RESID 15 (A): CA 55.549 55.549 54.412 1.137 RESID 15 (A): CB 20.741 20.741 17.482 3.259 RESID 15 (A): H 8.081 8.081 7.631 0.450 RESID 16 (Q): N 117.766 117.766 117.656 0.110 RESID 16 (Q): HA 4.677 4.677 3.931 0.746 RESID 16 (Q): C 178.004 178.004 176.620 1.384 RESID 16 (Q): CA 59.499 59.499 58.169 1.331 RESID 16 (Q): CB 29.153 29.153 28.739 0.414 RESID 16 (Q): H 9.882 9.882 8.385 1.497 RESID 17 (C): N 114.749 114.749 115.292 -0.543 RESID 17 (C): HA 5.968 5.968 4.965 1.003 RESID 17 (C): C 175.926 175.926 173.085 2.841 RESID 17 (C): CA 58.348 58.348 56.911 1.437 RESID 17 (C): CB 36.453 36.453 27.804 8.649 RESID 17 (C): H 9.567 9.567 7.782 1.785 RESID 18 (X): N 119.043 119.043 9998.210 -9879.170 RESID 18 (X): C 177.337 177.337 9997.770 -9820.430 RESID 18 (X): CA 77.285 77.285 9998.970 -9921.680 RESID 18 (X): H 10.857 10.857 9998.100 -9987.240 RESID 19 (T): N 114.199 114.199 114.083 0.116 RESID 19 (T): HA 6.203 6.203 4.671 1.532 RESID 19 (T): C 176.450 176.450 175.119 1.331 RESID 19 (T): CA 61.172 61.172 62.721 -1.549 RESID 19 (T): CB 73.084 73.084 70.890 2.194 RESID 19 (T): H 10.573 10.573 8.896 1.677 RESID 20 (V): N 112.153 112.153 116.979 -4.826 RESID 20 (V): HA 4.974 4.974 3.638 1.336 RESID 20 (V): CA 62.595 62.595 63.642 -1.047 RESID 20 (V): CB 33.146 33.146 29.873 3.273 RESID 20 (V): H 8.850 8.850 8.370 0.480 RESID 21 (E): HA 4.623 4.623 5.104 -0.481 RESID 21 (E): C 178.385 178.385 176.224 2.161 RESID 21 (E): CA 57.443 57.443 52.898 4.545 RESID 21 (E): CB 30.716 30.716 32.894 -2.178 RESID 21 (E): H 9.468 9.468 7.811 1.657 RESID 22 (K): N 127.291 127.291 125.948 1.343 RESID 22 (K): HA 3.362 3.362 3.460 -0.098 RESID 22 (K): C 178.455 178.455 177.282 1.173 RESID 22 (K): CA 58.772 58.772 57.852 0.920 RESID 22 (K): CB 31.922 31.922 31.890 0.032 RESID 22 (K): H 9.046 9.046 8.437 0.609 RESID 23 (G): N 118.212 118.212 110.397 7.815 RESID 23 (G): C 175.300 175.300 174.062 1.238 RESID 23 (G): CA 45.495 45.495 45.014 0.481 RESID 23 (G): H 9.382 9.382 7.706 1.676 RESID 24 (G): N 108.270 108.270 108.107 0.163 RESID 24 (G): C 173.098 173.098 173.346 -0.248 RESID 24 (G): CA 45.296 45.296 44.323 0.973 RESID 24 (G): H 8.248 8.248 8.275 -0.027 RESID 25 (K): N 119.305 119.305 120.943 -1.638 RESID 25 (K): HA 4.226 4.226 4.381 -0.155 RESID 25 (K): C 179.741 179.741 175.065 4.676 RESID 25 (K): CA 56.405 56.405 54.956 1.450 RESID 25 (K): CB 34.069 34.069 33.808 0.261 RESID 25 (K): H 8.771 8.771 8.222 0.549 RESID 26 (H): N 122.542 122.542 123.493 -0.951 RESID 26 (H): HA 5.015 5.015 4.535 0.480 RESID 26 (H): C 176.472 176.472 174.863 1.609 RESID 26 (H): CA 56.321 56.321 55.550 0.771 RESID 26 (H): CB 31.291 31.291 29.485 1.806 RESID 26 (H): H 8.819 8.819 8.176 0.643 RESID 27 (K): N 126.438 126.438 124.103 2.335 RESID 27 (K): HA 4.640 4.640 4.653 -0.013 RESID 27 (K): CA 55.438 55.438 54.937 0.501 RESID 27 (K): H 8.140 8.140 7.934 0.206 RESID 28 (T): HA 3.037 3.037 4.012 -0.975 RESID 28 (T): C 172.334 172.334 173.011 -0.677 RESID 28 (T): CA 66.405 66.405 63.319 3.086 RESID 28 (T): CB 69.165 69.165 68.090 1.075 RESID 28 (T): H 7.895 7.895 9.074 -1.179 RESID 29 (G): N 100.174 100.174 104.253 -4.079 RESID 29 (G): CA 37.770 37.770 43.330 -5.560 RESID 29 (G): H 6.934 6.934 7.575 -0.641 RESID 30 (P): HA 3.711 3.711 4.588 -0.877 RESID 30 (P): C 178.203 178.203 175.948 2.255 RESID 30 (P): CA 60.233 60.233 61.577 -1.344 RESID 30 (P): CB 29.826 29.826 32.992 -3.166 RESID 31 (N): N 127.641 127.641 119.619 8.022 RESID 31 (N): HA 5.911 5.911 4.524 1.387 RESID 31 (N): C 177.382 177.382 175.529 1.853 RESID 31 (N): CA 56.396 56.396 53.159 3.237 RESID 31 (N): CB 41.700 41.700 38.582 3.118 RESID 31 (N): H 11.549 11.549 8.450 3.099 RESID 32 (L): N 122.593 122.593 120.872 1.721 RESID 32 (L): HA 4.966 4.966 4.298 0.668 RESID 32 (L): C 175.707 175.707 176.477 -0.770 RESID 32 (L): CA 54.644 54.644 53.396 1.248 RESID 32 (L): CB 44.788 44.788 40.529 4.259 RESID 32 (L): H 9.534 9.534 8.292 1.242 RESID 33 (H): N 120.713 120.713 119.108 1.605 RESID 33 (H): C 178.262 178.262 176.638 1.624 RESID 33 (H): CA 61.802 61.802 56.826 4.976 RESID 33 (H): H 8.070 8.070 7.572 0.498 RESID 34 (G): N 115.406 115.406 113.637 1.769 RESID 34 (G): C 174.580 174.580 174.740 -0.160 RESID 34 (G): CA 46.358 46.358 45.951 0.407 RESID 34 (G): H 8.969 8.969 8.526 0.443 RESID 35 (L): N 117.613 117.613 120.727 -3.114 RESID 35 (L): HA 3.593 3.593 4.355 -0.762 RESID 35 (L): C 177.238 177.238 177.360 -0.122 RESID 35 (L): CA 58.403 58.403 57.720 0.683 RESID 35 (L): CB 44.635 44.635 42.254 2.381 RESID 35 (L): H 7.114 7.114 7.798 -0.684 RESID 36 (F): N 112.666 112.666 116.300 -3.634 RESID 36 (F): HA 3.751 3.751 4.485 -0.734 RESID 36 (F): C 177.954 177.954 176.622 1.332 RESID 36 (F): CA 60.461 60.461 59.835 0.626 RESID 36 (F): CB 37.505 37.505 37.096 0.409 RESID 36 (F): H 8.604 8.604 8.270 0.334 RESID 37 (G): N 111.885 111.885 112.249 -0.364 RESID 37 (G): C 173.567 173.567 174.066 -0.499 RESID 37 (G): CA 45.263 45.263 44.622 0.641 RESID 37 (G): H 9.282 9.282 8.713 0.569 RESID 38 (R): N 124.259 124.259 121.976 2.283 RESID 38 (R): HA 4.618 4.618 4.273 0.345 RESID 38 (R): C 175.127 175.127 174.686 0.441 RESID 38 (R): CA 55.524 55.524 55.620 -0.096 RESID 38 (R): CB 33.658 33.658 31.722 1.936 RESID 38 (R): H 8.166 8.166 8.151 0.015 RESID 39 (K): N 121.624 121.624 121.776 -0.152 RESID 39 (K): HA 4.875 4.875 3.880 0.995 RESID 39 (K): C 177.594 177.594 176.208 1.386 RESID 39 (K): CA 55.876 55.876 55.261 0.615 RESID 39 (K): CB 33.873 33.873 32.976 0.897 RESID 39 (K): H 8.066 8.066 8.093 -0.027 RESID 40 (T): N 109.499 109.499 115.254 -5.755 RESID 40 (T): HA 4.139 4.139 4.163 -0.024 RESID 40 (T): C 176.908 176.908 175.255 1.653 RESID 40 (T): CA 61.858 61.858 62.994 -1.136 RESID 40 (T): CB 69.194 69.194 68.974 0.220 RESID 40 (T): H 7.543 7.543 7.784 -0.241 RESID 41 (G): N 109.984 109.984 110.943 -0.959 RESID 41 (G): C 174.930 174.930 174.240 0.690 RESID 41 (G): CA 46.206 46.206 45.422 0.784 RESID 41 (G): H 9.139 9.139 8.773 0.366 RESID 42 (Q): N 113.478 113.478 116.587 -3.109 RESID 42 (Q): HA 4.401 4.401 4.362 0.039 RESID 42 (Q): C 175.969 175.969 175.417 0.552 RESID 42 (Q): CA 54.940 54.940 55.386 -0.446 RESID 42 (Q): CB 30.233 30.233 30.888 -0.655 RESID 42 (Q): H 7.683 7.683 8.214 -0.531 RESID 43 (A): N 125.988 125.988 126.271 -0.283 RESID 43 (A): HA 4.756 4.756 4.636 0.120 RESID 43 (A): CA 51.910 51.910 51.005 0.905 RESID 43 (A): CB 19.032 19.032 18.838 0.194 RESID 43 (A): H 8.037 8.037 8.227 -0.190 RESID 45 (G): C 172.874 172.874 172.823 0.051 RESID 45 (G): CA 46.173 46.173 44.828 1.345 RESID 45 (G): H 8.898 8.898 8.148 0.750 RESID 46 (F): N 120.026 120.026 119.968 0.058 RESID 46 (F): HA 3.640 3.640 4.763 -1.123 RESID 46 (F): C 173.430 173.430 173.841 -0.411 RESID 46 (F): CA 56.857 56.857 56.613 0.244 RESID 46 (F): CB 40.298 40.298 42.662 -2.364 RESID 46 (F): H 6.831 6.831 7.386 -0.555 RESID 47 (T): N 124.028 124.028 122.108 1.920 RESID 47 (T): HA 3.745 3.745 4.149 -0.404 RESID 47 (T): C 171.710 171.710 173.403 -1.693 RESID 47 (T): CA 61.398 61.398 62.008 -0.610 RESID 47 (T): CB 67.744 67.744 67.635 0.109 RESID 47 (T): H 6.703 6.703 7.242 -0.539 RESID 48 (Y): N 127.004 127.004 126.706 0.298 RESID 48 (Y): HA 4.079 4.079 4.543 -0.464 RESID 48 (Y): C 178.877 178.877 176.804 2.073 RESID 48 (Y): CA 57.975 57.975 59.648 -1.673 RESID 48 (Y): CB 41.924 41.924 39.284 2.640 RESID 48 (Y): H 7.958 7.958 7.843 0.115 RESID 49 (T): N 112.939 112.939 111.542 1.397 RESID 49 (T): HA 4.134 4.134 4.526 -0.392 RESID 49 (T): C 176.431 176.431 175.367 1.064 RESID 49 (T): CA 62.520 62.520 60.551 1.969 RESID 49 (T): CB 71.711 71.711 71.797 -0.086 RESID 49 (T): H 9.604 9.604 8.513 1.091 RESID 50 (D): N 123.168 123.168 122.356 0.812 RESID 50 (D): HA 4.220 4.220 4.303 -0.083 RESID 50 (D): C 178.458 178.458 177.545 0.913 RESID 50 (D): CA 57.728 57.728 58.373 -0.645 RESID 50 (D): CB 39.986 39.986 40.657 -0.671 RESID 50 (D): H 8.830 8.830 9.010 -0.180 RESID 51 (A): N 120.162 120.162 121.032 -0.870 RESID 51 (A): HA 4.155 4.155 4.119 0.036 RESID 51 (A): C 180.119 180.119 178.882 1.237 RESID 51 (A): CA 55.626 55.626 54.630 0.996 RESID 51 (A): CB 19.406 19.406 18.632 0.774 RESID 51 (A): H 8.043 8.043 8.381 -0.338 RESID 52 (N): N 117.588 117.588 115.481 2.107 RESID 52 (N): HA 4.661 4.661 4.676 -0.015 RESID 52 (N): C 179.386 179.386 177.811 1.575 RESID 52 (N): CA 55.377 55.377 55.054 0.323 RESID 52 (N): CB 40.692 40.692 38.829 1.863 RESID 52 (N): H 8.548 8.548 7.659 0.889 RESID 53 (K): N 121.697 121.697 120.325 1.372 RESID 53 (K): HA 3.723 3.723 4.198 -0.475 RESID 53 (K): C 177.884 177.884 177.229 0.655 RESID 53 (K): CA 59.869 59.869 58.185 1.684 RESID 53 (K): CB 32.737 32.737 32.203 0.534 RESID 53 (K): H 8.617 8.617 8.267 0.350 RESID 54 (N): N 113.128 113.128 117.249 -4.121 RESID 54 (N): HA 4.715 4.715 4.539 0.176 RESID 54 (N): C 176.487 176.487 175.012 1.475 RESID 54 (N): CA 53.587 53.587 53.808 -0.221 RESID 54 (N): CB 39.383 39.383 38.523 0.860 RESID 54 (N): H 8.155 8.155 7.792 0.363 RESID 55 (K): N 121.902 121.902 117.186 4.716 RESID 55 (K): HA 4.247 4.247 3.818 0.429 RESID 55 (K): C 178.095 178.095 177.036 1.059 RESID 55 (K): CA 58.631 58.631 56.651 1.980 RESID 55 (K): CB 30.548 30.548 29.868 0.680 RESID 55 (K): H 6.992 6.992 7.423 -0.431 RESID 56 (G): N 103.464 103.464 108.002 -4.538 RESID 56 (G): C 174.871 174.871 173.945 0.926 RESID 56 (G): CA 47.054 47.054 46.211 0.843 RESID 56 (G): H 7.814 7.814 8.388 -0.574 RESID 57 (I): N 111.554 111.554 114.225 -2.671 RESID 57 (I): HA 4.463 4.463 4.416 0.047 RESID 57 (I): C 174.390 174.390 173.824 0.566 RESID 57 (I): CA 58.054 58.054 58.954 -0.900 RESID 57 (I): CB 41.305 41.305 40.908 0.397 RESID 57 (I): H 6.520 6.520 7.280 -0.760 RESID 58 (T): N 116.798 116.798 116.417 0.381 RESID 58 (T): HA 4.123 4.123 4.312 -0.189 RESID 58 (T): C 175.074 175.074 174.441 0.633 RESID 58 (T): CA 62.197 62.197 61.509 0.688 RESID 58 (T): CB 70.074 70.074 69.828 0.246 RESID 58 (T): H 8.234 8.234 8.255 -0.021 RESID 59 (W): N 129.587 129.587 127.140 2.447 RESID 59 (W): HA 4.654 4.654 4.435 0.219 RESID 59 (W): C 174.014 174.014 175.895 -1.881 RESID 59 (W): CA 57.586 57.586 56.495 1.091 RESID 59 (W): CB 30.013 30.013 28.629 1.384 RESID 59 (W): H 8.719 8.719 8.102 0.617 RESID 60 (K): N 120.541 120.541 122.082 -1.541 RESID 60 (K): HA 4.267 4.267 4.698 -0.431 RESID 60 (K): C 174.984 174.984 176.959 -1.975 RESID 60 (K): CA 55.062 55.062 54.973 0.089 RESID 60 (K): CB 34.414 34.414 35.446 -1.032 RESID 60 (K): H 7.963 7.963 8.818 -0.855 RESID 61 (E): N 123.394 123.394 121.257 2.137 RESID 61 (E): HA 3.605 3.605 4.290 -0.685 RESID 61 (E): C 178.295 178.295 178.089 0.206 RESID 61 (E): CA 63.716 63.716 60.133 3.583 RESID 61 (E): CB 28.912 28.912 29.763 -0.851 RESID 61 (E): H 10.495 10.495 8.980 1.515 RESID 62 (E): N 114.897 114.897 116.919 -2.022 RESID 62 (E): HA 3.923 3.923 4.216 -0.293 RESID 62 (E): C 179.891 179.891 178.852 1.039 RESID 62 (E): CA 61.030 61.030 59.565 1.465 RESID 62 (E): CB 29.784 29.784 29.040 0.744 RESID 62 (E): H 9.539 9.539 8.588 0.951 RESID 63 (T): N 108.917 108.917 111.949 -3.032 RESID 63 (T): HA 4.334 4.334 4.128 0.206 RESID 63 (T): C 177.676 177.676 176.382 1.294 RESID 63 (T): CA 63.270 63.270 65.479 -2.209 RESID 63 (T): CB 69.394 69.394 68.475 0.919 RESID 63 (T): H 7.020 7.020 8.345 -1.325 RESID 64 (L): N 122.453 122.453 120.734 1.719 RESID 64 (L): HA 3.795 3.795 3.999 -0.204 RESID 64 (L): C 178.677 178.677 178.609 0.068 RESID 64 (L): CA 58.403 58.403 57.368 1.035 RESID 64 (L): CB 42.505 42.505 41.677 0.828 RESID 64 (L): H 8.486 8.486 7.408 1.078 RESID 65 (M): N 118.821 118.821 118.463 0.358 RESID 65 (M): HA 3.612 3.612 3.902 -0.290 RESID 65 (M): C 177.829 177.829 178.328 -0.499 RESID 65 (M): CA 58.337 58.337 59.725 -1.388 RESID 65 (M): CB 32.070 32.070 32.087 -0.017 RESID 65 (M): H 8.201 8.201 7.380 0.821 RESID 66 (E): N 118.013 118.013 117.253 0.760 RESID 66 (E): HA 4.329 4.329 4.104 0.225 RESID 66 (E): C 177.843 177.843 178.784 -0.941 RESID 66 (E): CA 58.500 58.500 58.709 -0.209 RESID 66 (E): CB 31.176 31.176 28.656 2.520 RESID 66 (E): H 6.614 6.614 7.780 -1.166 RESID 67 (Y): N 121.476 121.476 119.376 2.100 RESID 67 (Y): HA 3.958 3.958 4.202 -0.244 RESID 67 (Y): C 177.174 177.174 176.828 0.346 RESID 67 (Y): CA 60.431 60.431 60.346 0.085 RESID 67 (Y): CB 40.597 40.597 38.736 1.861 RESID 67 (Y): H 8.055 8.055 7.097 0.958 RESID 68 (L): N 111.349 111.349 117.045 -5.696 RESID 68 (L): HA 2.573 2.573 3.997 -1.424 RESID 68 (L): C 176.974 176.974 178.203 -1.229 RESID 68 (L): CA 55.952 55.952 56.527 -0.575 RESID 68 (L): CB 29.589 29.589 42.334 -12.745 RESID 68 (L): H 8.057 8.057 8.196 -0.139 RESID 69 (E): N 119.386 119.386 116.469 2.917 RESID 69 (E): HA 3.823 3.823 4.527 -0.704 RESID 69 (E): C 176.671 176.671 176.393 0.278 RESID 69 (E): CA 58.972 58.972 56.755 2.217 RESID 69 (E): CB 29.991 29.991 30.374 -0.383 RESID 69 (E): H 6.780 6.780 8.111 -1.331 RESID 70 (N): N 105.939 105.939 116.892 -10.953 RESID 70 (N): HA 4.335 4.335 4.897 -0.562 RESID 70 (N): CA 52.079 52.079 52.005 0.074 RESID 70 (N): CB 38.200 38.200 39.133 -0.933 RESID 70 (N): H 6.648 6.648 7.220 -0.572 RESID 71 (P): HA 5.411 5.411 3.339 2.072 RESID 71 (P): C 178.905 178.905 178.058 0.847 RESID 71 (P): CA 68.134 68.134 64.566 3.568 RESID 71 (P): CB 34.099 34.099 31.587 2.512 RESID 72 (K): N 115.879 115.879 118.123 -2.244 RESID 72 (K): HA 5.203 5.203 4.093 1.110 RESID 72 (K): C 178.668 178.668 178.093 0.575 RESID 72 (K): CA 59.533 59.533 59.205 0.328 RESID 72 (K): CB 33.194 33.194 32.165 1.029 RESID 72 (K): H 9.396 9.396 8.067 1.329 RESID 73 (K): N 119.836 119.836 118.299 1.537 RESID 73 (K): HA 4.453 4.453 4.111 0.342 RESID 73 (K): C 179.369 179.369 178.692 0.677 RESID 73 (K): CA 58.516 58.516 58.645 -0.129 RESID 73 (K): CB 33.855 33.855 31.952 1.903 RESID 73 (K): H 7.781 7.781 7.888 -0.107 RESID 74 (Y): N 120.782 120.782 118.934 1.848 RESID 74 (Y): HA 4.732 4.732 4.354 0.378 RESID 74 (Y): C 176.660 176.660 176.062 0.598 RESID 74 (Y): CA 62.128 62.128 61.199 0.929 RESID 74 (Y): CB 40.920 40.920 39.847 1.073 RESID 74 (Y): H 8.096 8.096 7.791 0.305 RESID 75 (I): N 115.452 115.452 117.322 -1.870 RESID 75 (I): CA 60.018 60.018 58.867 1.151 RESID 75 (I): H 9.422 9.422 7.558 1.864 RESID 76 (P): HA 5.179 5.179 4.380 0.799 RESID 76 (P): C 179.422 179.422 177.521 1.901 RESID 76 (P): CA 64.964 64.964 64.227 0.737 RESID 76 (P): CB 31.841 31.841 31.924 -0.083 RESID 77 (G): N 111.897 111.897 112.993 -1.096 RESID 77 (G): C 176.491 176.491 175.049 1.442 RESID 77 (G): CA 45.161 45.161 44.752 0.409 RESID 77 (G): H 9.324 9.324 8.351 0.973 RESID 78 (T): N 115.453 115.453 117.348 -1.895 RESID 78 (T): HA 5.253 5.253 4.329 0.924 RESID 78 (T): C 173.519 173.519 174.814 -1.295 RESID 78 (T): CA 62.269 62.269 62.356 -0.087 RESID 78 (T): CB 71.000 71.000 70.003 0.997 RESID 78 (T): H 8.977 8.977 7.889 1.088 RESID 79 (K): N 124.047 124.047 128.813 -4.766 RESID 79 (K): HA 4.906 4.906 4.449 0.457 RESID 79 (K): C 175.167 175.167 175.266 -0.099 RESID 79 (K): CA 55.692 55.692 55.616 0.076 RESID 79 (K): CB 32.367 32.367 31.484 0.883 RESID 79 (K): H 8.233 8.233 8.791 -0.558 RESID 80 (M): N 123.146 123.146 122.859 0.287 RESID 80 (M): HA 2.801 2.801 4.654 -1.853 RESID 80 (M): C 175.469 175.469 173.687 1.782 RESID 80 (M): CA 64.697 64.697 55.705 8.992 RESID 80 (M): CB 33.818 33.818 34.167 -0.349 RESID 80 (M): H 9.208 9.208 7.921 1.287 RESID 81 (I): N 135.607 135.607 126.813 8.794 RESID 81 (I): HA 5.050 5.050 4.422 0.628 RESID 81 (I): C 175.576 175.576 174.844 0.732 RESID 81 (I): CA 61.361 61.361 61.653 -0.291 RESID 81 (I): CB 35.892 35.892 38.230 -2.338 RESID 81 (I): H 8.516 8.516 8.438 0.078 RESID 82 (F): N 126.603 126.603 127.162 -0.559 RESID 82 (F): HA 3.520 3.520 4.862 -1.342 RESID 82 (F): CA 59.849 59.849 57.922 1.927 RESID 82 (F): CB 44.420 44.420 39.779 4.641 RESID 82 (F): H 8.928 8.928 8.320 0.608 RESID 83 (A): CB 40.141 40.141 19.504 20.637 RESID 84 (G): N 100.443 100.443 110.060 -9.617 RESID 84 (G): C 172.206 172.206 173.933 -1.727 RESID 84 (G): CA 43.506 43.506 44.739 -1.234 RESID 84 (G): H 4.719 4.719 8.179 -3.460 RESID 85 (I): N 121.145 121.145 120.687 0.458 RESID 85 (I): HA 3.841 3.841 3.975 -0.134 RESID 85 (I): C 175.135 175.135 176.028 -0.893 RESID 85 (I): CA 59.341 59.341 62.062 -2.721 RESID 85 (I): CB 39.221 39.221 39.320 -0.099 RESID 85 (I): H 7.972 7.972 8.401 -0.429 RESID 86 (K): N 127.686 127.686 123.760 3.926 RESID 86 (K): HA 3.935 3.935 4.486 -0.551 RESID 86 (K): C 178.878 178.878 176.925 1.953 RESID 86 (K): CA 58.742 58.742 56.885 1.857 RESID 86 (K): CB 32.805 32.805 33.837 -1.032 RESID 86 (K): H 8.407 8.407 8.421 -0.014 RESID 87 (K): N 120.624 120.624 120.588 0.036 RESID 87 (K): HA 4.125 4.125 4.479 -0.354 RESID 87 (K): CA 57.666 57.666 55.608 2.058 RESID 87 (K): H 8.192 8.192 8.220 -0.028 RESID 88 (K): N 129.496 129.496 123.956 5.540 RESID 88 (K): HA 3.470 3.470 4.033 -0.563 RESID 88 (K): C 178.422 178.422 178.067 0.355 RESID 88 (K): CA 60.893 60.893 60.534 0.359 RESID 88 (K): CB 32.773 32.773 32.060 0.713 RESID 88 (K): H 8.953 8.953 8.915 0.038 RESID 89 (T): N 110.431 110.431 110.240 0.191 RESID 89 (T): HA 3.886 3.886 4.142 -0.256 RESID 89 (T): C 176.160 176.160 176.934 -0.774 RESID 89 (T): CA 65.219 65.219 64.989 0.230 RESID 89 (T): CB 68.202 68.202 68.382 -0.180 RESID 89 (T): H 8.168 8.168 8.248 -0.080 RESID 90 (E): N 119.164 119.164 122.407 -3.243 RESID 90 (E): HA 3.942 3.942 4.017 -0.075 RESID 90 (E): C 178.756 178.756 178.879 -0.123 RESID 90 (E): CA 58.680 58.680 60.172 -1.492 RESID 90 (E): CB 30.317 30.317 29.504 0.813 RESID 90 (E): H 6.051 6.051 8.463 -2.412 RESID 91 (R): N 117.465 117.465 117.083 0.382 RESID 91 (R): HA 3.179 3.179 4.114 -0.935 RESID 91 (R): C 177.637 177.637 178.395 -0.758 RESID 91 (R): CA 61.720 61.720 59.191 2.529 RESID 91 (R): CB 31.311 31.311 29.931 1.380 RESID 91 (R): H 7.096 7.096 7.508 -0.412 RESID 92 (E): N 118.048 118.048 121.011 -2.963 RESID 92 (E): HA 3.533 3.533 4.016 -0.483 RESID 92 (E): C 180.174 180.174 178.289 1.885 RESID 92 (E): CA 59.783 59.783 59.959 -0.176 RESID 92 (E): CB 29.837 29.837 29.624 0.213 RESID 92 (E): H 8.252 8.252 8.771 -0.519 RESID 93 (D): N 123.093 123.093 120.087 3.006 RESID 93 (D): HA 4.454 4.454 4.585 -0.131 RESID 93 (D): C 177.791 177.791 178.779 -0.988 RESID 93 (D): CA 58.371 58.371 57.240 1.131 RESID 93 (D): CB 39.567 39.567 40.429 -0.862 RESID 93 (D): H 8.177 8.177 8.414 -0.237 RESID 94 (L): N 121.052 121.052 121.405 -0.353 RESID 94 (L): HA 3.772 3.772 4.223 -0.451 RESID 94 (L): C 178.413 178.413 178.735 -0.322 RESID 94 (L): CA 58.472 58.472 57.838 0.634 RESID 94 (L): CB 41.515 41.515 42.016 -0.501 RESID 94 (L): H 7.942 7.942 7.821 0.121 RESID 95 (I): N 119.807 119.807 119.379 0.428 RESID 95 (I): HA 3.070 3.070 3.791 -0.721 RESID 95 (I): C 176.377 176.377 177.504 -1.127 RESID 95 (I): CA 66.087 66.087 65.597 0.490 RESID 95 (I): CB 37.798 37.798 37.654 0.144 RESID 95 (I): H 8.388 8.388 8.386 0.002 RESID 96 (A): N 123.152 123.152 123.070 0.082 RESID 96 (A): HA 3.891 3.891 3.900 -0.009 RESID 96 (A): C 180.944 180.944 179.070 1.874 RESID 96 (A): CA 55.411 55.411 55.013 0.398 RESID 96 (A): CB 17.600 17.600 18.348 -0.748 RESID 96 (A): H 7.768 7.768 8.241 -0.473 RESID 97 (Y): N 118.271 118.271 119.170 -0.899 RESID 97 (Y): HA 4.124 4.124 4.145 -0.021 RESID 97 (Y): C 176.502 176.502 177.283 -0.781 RESID 97 (Y): CA 62.043 62.043 61.036 1.006 RESID 97 (Y): CB 37.649 37.649 38.736 -1.087 RESID 97 (Y): H 7.909 7.909 7.844 0.065 RESID 98 (L): N 119.198 119.198 120.361 -1.163 RESID 98 (L): HA 3.317 3.317 3.511 -0.194 RESID 98 (L): C 179.347 179.347 179.134 0.213 RESID 98 (L): CA 57.975 57.975 58.326 -0.351 RESID 98 (L): CB 42.100 42.100 41.685 0.415 RESID 98 (L): H 8.706 8.706 8.522 0.184 RESID 99 (K): N 124.160 124.160 117.942 6.218 RESID 99 (K): HA 2.469 2.469 3.532 -1.063 RESID 99 (K): C 177.135 177.135 177.995 -0.860 RESID 99 (K): CA 59.569 59.569 58.902 0.667 RESID 99 (K): CB 32.273 32.273 32.050 0.223 RESID 99 (K): H 8.801 8.801 7.973 0.828 RESID 100 (K): N 117.416 117.416 116.606 0.810 RESID 100 (K): HA 4.058 4.058 4.123 -0.065 RESID 100 (K): C 178.925 178.925 177.880 1.045 RESID 100 (K): CA 58.206 58.206 58.109 0.097 RESID 100 (K): CB 33.716 33.716 32.676 1.040 RESID 100 (K): H 6.728 6.728 7.281 -0.553 RESID 101 (A): N 119.942 119.942 121.207 -1.265 RESID 101 (A): HA 4.017 4.017 4.172 -0.155 RESID 101 (A): C 180.023 180.023 178.837 1.186 RESID 101 (A): CA 55.191 55.191 54.210 0.981 RESID 101 (A): CB 19.281 19.281 18.002 1.279 RESID 101 (A): H 8.600 8.600 7.743 0.857 RESID 102 (T): N 102.435 102.435 110.022 -7.587 RESID 102 (T): HA 4.580 4.580 4.310 0.270 RESID 102 (T): C 173.419 173.419 175.028 -1.609 RESID 102 (T): CA 62.434 62.434 63.391 -0.957 RESID 102 (T): CB 69.700 69.700 68.800 0.900 RESID 102 (T): H 7.874 7.874 8.082 -0.208 RESID 103 (N): N 119.206 119.206 116.494 2.712 RESID 103 (N): HA 4.922 4.922 4.763 0.159 RESID 103 (N): C 174.247 174.247 174.963 -0.716 RESID 103 (N): CA 53.053 53.053 53.482 -0.429 RESID 103 (N): CB 42.095 42.095 39.785 2.310 RESID 103 (N): H 7.110 7.110 7.978 -0.868 N HA C CA CB H RESID 3 (V): -1.293 -0.435 0.679 0.895 0.286 -0.172 RESID 4 (E): 0.099 -0.150 1.997 -1.090 0.851 -0.465 RESID 5 (K): 1.639 -0.301 1.876 1.265 1.338 -0.261 RESID 6 (G): -0.649 ----- -1.124 -0.089 ----- -0.046 RESID 7 (K): 3.010 -0.375 0.011 0.931 0.368 0.483 RESID 8 (K): -2.564 -0.180 0.659 0.359 0.155 -0.410 RESID 9 (I): 1.082 -0.440 -1.141 0.319 0.058 -0.772 RESID 10 (F): 0.179 -0.912 1.712 2.267 0.165 0.786 RESID 11 (V): 5.608 0.666 1.396 1.619 0.893 0.662 RESID 12 (Q): 2.191 -0.124 1.357 2.161 0.284 0.296 RESID 13 (K): -5.587 -0.145 -0.268 -0.405 1.308 0.528 RESID 14 (C): -1.378 -0.229 1.980 -4.012 9.769 0.490 RESID 15 (A): 0.764 2.270 -0.965 1.137 3.259 0.450 RESID 16 (Q): 0.110 0.746 1.384 1.331 0.414 1.497 RESID 17 (C): -0.543 1.003 2.841 1.437 8.649 1.785 RESID 18 (X): -9879.170 ----- -9820.430 -9921.680 ----- -9987.240 RESID 19 (T): 0.116 1.532 1.331 -1.549 2.194 1.677 RESID 20 (V): -4.826 1.336 ----- -1.047 3.273 0.480 RESID 21 (E): ----- -0.481 2.161 4.545 -2.178 1.657 RESID 22 (K): 1.343 -0.098 1.173 0.920 0.032 0.609 RESID 23 (G): 7.815 ----- 1.238 0.481 ----- 1.676 RESID 24 (G): 0.163 ----- -0.248 0.973 ----- -0.027 RESID 25 (K): -1.638 -0.155 4.676 1.450 0.261 0.549 RESID 26 (H): -0.951 0.480 1.609 0.771 1.806 0.643 RESID 27 (K): 2.335 -0.013 ----- 0.501 ----- 0.206 RESID 28 (T): ----- -0.975 -0.677 3.086 1.075 -1.179 RESID 29 (G): -4.079 ----- ----- -5.560 ----- -0.641 RESID 30 (P): ----- -0.877 2.255 -1.344 -3.166 ----- RESID 31 (N): 8.022 1.387 1.853 3.237 3.118 3.099 RESID 32 (L): 1.721 0.668 -0.770 1.248 4.259 1.242 RESID 33 (H): 1.605 ----- 1.624 4.976 ----- 0.498 RESID 34 (G): 1.769 ----- -0.160 0.407 ----- 0.443 RESID 35 (L): -3.114 -0.762 -0.122 0.683 2.381 -0.684 RESID 36 (F): -3.634 -0.734 1.332 0.626 0.409 0.334 RESID 37 (G): -0.364 ----- -0.499 0.641 ----- 0.569 RESID 38 (R): 2.283 0.345 0.441 -0.096 1.936 0.015 RESID 39 (K): -0.152 0.995 1.386 0.615 0.897 -0.027 RESID 40 (T): -5.755 -0.024 1.653 -1.136 0.220 -0.241 RESID 41 (G): -0.959 ----- 0.690 0.784 ----- 0.366 RESID 42 (Q): -3.109 0.039 0.552 -0.446 -0.655 -0.531 RESID 43 (A): -0.283 0.120 ----- 0.905 0.194 -0.190 RESID 45 (G): ----- ----- 0.051 1.345 ----- 0.750 RESID 46 (F): 0.058 -1.123 -0.411 0.244 -2.364 -0.555 RESID 47 (T): 1.920 -0.404 -1.693 -0.610 0.109 -0.539 RESID 48 (Y): 0.298 -0.464 2.073 -1.673 2.640 0.115 RESID 49 (T): 1.397 -0.392 1.064 1.969 -0.086 1.091 RESID 50 (D): 0.812 -0.083 0.913 -0.645 -0.671 -0.180 RESID 51 (A): -0.870 0.036 1.237 0.996 0.774 -0.338 RESID 52 (N): 2.107 -0.015 1.575 0.323 1.863 0.889 RESID 53 (K): 1.372 -0.475 0.655 1.684 0.534 0.350 RESID 54 (N): -4.121 0.176 1.475 -0.221 0.860 0.363 RESID 55 (K): 4.716 0.429 1.059 1.980 0.680 -0.431 RESID 56 (G): -4.538 ----- 0.926 0.843 ----- -0.574 RESID 57 (I): -2.671 0.047 0.566 -0.900 0.397 -0.760 RESID 58 (T): 0.381 -0.189 0.633 0.688 0.246 -0.021 RESID 59 (W): 2.447 0.219 -1.881 1.091 1.384 0.617 RESID 60 (K): -1.541 -0.431 -1.975 0.089 -1.032 -0.855 RESID 61 (E): 2.137 -0.685 0.206 3.583 -0.851 1.515 RESID 62 (E): -2.022 -0.293 1.039 1.465 0.744 0.951 RESID 63 (T): -3.032 0.206 1.294 -2.209 0.919 -1.325 RESID 64 (L): 1.719 -0.204 0.068 1.035 0.828 1.078 RESID 65 (M): 0.358 -0.290 -0.499 -1.388 -0.017 0.821 RESID 66 (E): 0.760 0.225 -0.941 -0.209 2.520 -1.166 RESID 67 (Y): 2.100 -0.244 0.346 0.085 1.861 0.958 RESID 68 (L): -5.696 -1.424 -1.229 -0.575 -12.745 -0.139 RESID 69 (E): 2.917 -0.704 0.278 2.217 -0.383 -1.331 RESID 70 (N): -10.953 -0.562 ----- 0.074 -0.933 -0.572 RESID 71 (P): ----- 2.072 0.847 3.568 2.512 ----- RESID 72 (K): -2.244 1.110 0.575 0.328 1.029 1.329 RESID 73 (K): 1.537 0.342 0.677 -0.129 1.903 -0.107 RESID 74 (Y): 1.848 0.378 0.598 0.929 1.073 0.305 RESID 75 (I): -1.870 ----- ----- 1.151 ----- 1.864 RESID 76 (P): ----- 0.799 1.901 0.737 -0.083 ----- RESID 77 (G): -1.096 ----- 1.442 0.409 ----- 0.973 RESID 78 (T): -1.895 0.924 -1.295 -0.087 0.997 1.088 RESID 79 (K): -4.766 0.457 -0.099 0.076 0.883 -0.558 RESID 80 (M): 0.287 -1.853 1.782 8.992 -0.349 1.287 RESID 81 (I): 8.794 0.628 0.732 -0.291 -2.338 0.078 RESID 82 (F): -0.559 -1.342 ----- 1.927 4.641 0.608 RESID 83 (A): ----- ----- ----- ----- 20.637 ----- RESID 84 (G): -9.617 ----- -1.727 -1.234 ----- -3.460 RESID 85 (I): 0.458 -0.134 -0.893 -2.721 -0.099 -0.429 RESID 86 (K): 3.926 -0.551 1.953 1.857 -1.032 -0.014 RESID 87 (K): 0.036 -0.354 ----- 2.058 ----- -0.028 RESID 88 (K): 5.540 -0.563 0.355 0.359 0.713 0.038 RESID 89 (T): 0.191 -0.256 -0.774 0.230 -0.180 -0.080 RESID 90 (E): -3.243 -0.075 -0.123 -1.492 0.813 -2.412 RESID 91 (R): 0.382 -0.935 -0.758 2.529 1.380 -0.412 RESID 92 (E): -2.963 -0.483 1.885 -0.176 0.213 -0.519 RESID 93 (D): 3.006 -0.131 -0.988 1.131 -0.862 -0.237 RESID 94 (L): -0.353 -0.451 -0.322 0.634 -0.501 0.121 RESID 95 (I): 0.428 -0.721 -1.127 0.490 0.144 0.002 RESID 96 (A): 0.082 -0.009 1.874 0.398 -0.748 -0.473 RESID 97 (Y): -0.899 -0.021 -0.781 1.006 -1.087 0.065 RESID 98 (L): -1.163 -0.194 0.213 -0.351 0.415 0.184 RESID 99 (K): 6.218 -1.063 -0.860 0.667 0.223 0.828 RESID 100 (K): 0.810 -0.065 1.045 0.097 1.040 -0.553 RESID 101 (A): -1.265 -0.155 1.186 0.981 1.279 0.857 RESID 102 (T): -7.587 0.270 -1.609 -0.957 0.900 -0.208 RESID 103 (N): 2.712 0.159 -0.716 -0.429 2.310 -0.868 DATA CS_STAT_INFO N RMS: 1018.964 ppm Count: 94 Average Difference: 105.181 +/- 1018.955 ppm DATA CS_STAT_INFO HA RMS: 0.694 ppm Count: 108 Average Difference: 0.062 +/- 0.694 ppm DATA CS_STAT_INFO C RMS: 1023.852 ppm Count: 92 Average Difference: 106.242 +/- 1023.904 ppm DATA CS_STAT_INFO CA RMS: 992.170 ppm Count: 100 Average Difference: 98.643 +/- 992.228 ppm DATA CS_STAT_INFO CB RMS: 3.327 ppm Count: 85 Average Difference: -0.906 +/- 3.220 ppm DATA CS_STAT_INFO HN RMS: 1014.051 ppm Count: 97 Average Difference: 102.787 +/- 1014.069 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 124.909 0.418 RESID 2 (D): HA 4.746 4.746 4.963 -0.217 RESID 2 (D): C 176.061 176.061 175.479 0.582 RESID 2 (D): CA 53.144 53.144 53.773 -0.629 RESID 2 (D): CB 42.761 42.761 44.101 -1.340 RESID 2 (D): H 9.430 9.430 8.340 1.090 RESID 3 (V): N 124.442 124.442 125.775 -1.333 RESID 3 (V): HA 3.447 3.447 3.861 -0.414 RESID 3 (V): C 177.705 177.705 176.797 0.908 RESID 3 (V): CA 66.460 66.460 65.024 1.436 RESID 3 (V): CB 32.669 32.669 32.340 0.329 RESID 3 (V): H 8.549 8.549 8.719 -0.170 RESID 4 (E): N 120.767 120.767 119.689 1.078 RESID 4 (E): HA 4.008 4.008 4.134 -0.126 RESID 4 (E): C 180.435 180.435 178.836 1.599 RESID 4 (E): CA 59.058 59.058 60.403 -1.345 RESID 4 (E): CB 29.700 29.700 28.943 0.757 RESID 4 (E): H 8.068 8.068 8.681 -0.613 RESID 5 (K): N 121.422 121.422 120.295 1.127 RESID 5 (K): HA 3.856 3.856 4.132 -0.276 RESID 5 (K): C 180.659 180.659 178.951 1.708 RESID 5 (K): CA 59.831 59.831 58.580 1.251 RESID 5 (K): CB 33.106 33.106 31.979 1.127 RESID 5 (K): H 8.022 8.022 8.282 -0.260 RESID 6 (G): N 107.678 107.678 108.255 -0.577 RESID 6 (G): C 174.426 174.426 175.478 -1.052 RESID 6 (G): CA 46.997 46.997 47.007 -0.010 RESID 6 (G): H 8.587 8.587 8.709 -0.122 RESID 7 (K): N 124.439 124.439 121.562 2.877 RESID 7 (K): HA 2.232 2.232 2.551 -0.319 RESID 7 (K): C 177.774 177.774 177.740 0.034 RESID 7 (K): CA 59.470 59.470 58.582 0.888 RESID 7 (K): CB 32.288 32.288 31.890 0.398 RESID 7 (K): H 7.978 7.978 7.423 0.555 RESID 8 (K): N 117.447 117.447 119.900 -2.453 RESID 8 (K): HA 3.850 3.850 4.029 -0.179 RESID 8 (K): C 179.607 179.607 178.970 0.637 RESID 8 (K): CA 59.706 59.706 59.353 0.353 RESID 8 (K): CB 32.498 32.498 32.320 0.178 RESID 8 (K): H 6.903 6.903 7.303 -0.400 RESID 9 (I): N 119.415 119.415 118.335 1.080 RESID 9 (I): HA 3.480 3.480 3.909 -0.429 RESID 9 (I): C 177.247 177.247 178.328 -1.081 RESID 9 (I): CA 64.988 64.988 64.675 0.312 RESID 9 (I): CB 37.682 37.682 37.653 0.029 RESID 9 (I): H 7.492 7.492 8.212 -0.720 RESID 10 (F): N 121.305 121.305 121.624 -0.319 RESID 10 (F): HA 3.416 3.416 4.353 -0.937 RESID 10 (F): C 178.987 178.987 177.157 1.830 RESID 10 (F): CA 63.111 63.111 61.018 2.093 RESID 10 (F): CB 39.903 39.903 39.562 0.341 RESID 10 (F): H 8.371 8.371 7.601 0.770 RESID 11 (V): N 121.877 121.877 117.709 4.168 RESID 11 (V): HA 3.818 3.818 3.238 0.580 RESID 11 (V): C 177.919 177.919 176.607 1.312 RESID 11 (V): CA 66.838 66.838 65.263 1.575 RESID 11 (V): CB 32.371 32.371 31.131 1.240 RESID 11 (V): H 8.840 8.840 8.255 0.585 RESID 12 (Q): N 117.713 117.713 115.859 1.854 RESID 12 (Q): HA 4.107 4.107 4.209 -0.102 RESID 12 (Q): C 178.518 178.518 177.160 1.358 RESID 12 (Q): CA 58.951 58.951 56.790 2.161 RESID 12 (Q): CB 29.917 29.917 29.195 0.722 RESID 12 (Q): H 7.801 7.801 7.552 0.249 RESID 13 (K): N 112.840 112.840 119.282 -6.442 RESID 13 (K): HA 4.286 4.286 4.473 -0.187 RESID 13 (K): C 176.952 176.952 176.982 -0.030 RESID 13 (K): CA 56.950 56.950 58.511 -1.561 RESID 13 (K): CB 35.089 35.089 34.090 0.999 RESID 13 (K): H 8.435 8.435 7.775 0.660 RESID 14 (C): N 115.465 115.465 116.841 -1.376 RESID 14 (C): HA 4.420 4.420 4.651 -0.231 RESID 14 (C): C 178.611 178.611 176.420 2.191 RESID 14 (C): CA 55.043 55.043 58.824 -3.781 RESID 14 (C): CB 37.820 37.820 28.503 9.317 RESID 14 (C): H 8.059 8.059 7.562 0.497 RESID 15 (A): N 123.801 123.801 123.082 0.719 RESID 15 (A): HA 5.926 5.926 3.619 2.307 RESID 15 (A): C 178.892 178.892 179.742 -0.850 RESID 15 (A): CA 55.549 55.549 54.482 1.067 RESID 15 (A): CB 20.741 20.741 17.376 3.365 RESID 15 (A): H 8.081 8.081 7.668 0.413 RESID 16 (Q): N 117.766 117.766 117.704 0.062 RESID 16 (Q): HA 4.677 4.677 3.906 0.771 RESID 16 (Q): C 178.004 178.004 176.608 1.396 RESID 16 (Q): CA 59.499 59.499 58.145 1.354 RESID 16 (Q): CB 29.153 29.153 28.732 0.421 RESID 16 (Q): H 9.882 9.882 8.393 1.489 RESID 17 (C): N 114.749 114.749 115.350 -0.601 RESID 17 (C): HA 5.968 5.968 4.830 1.138 RESID 17 (C): C 175.926 175.926 173.036 2.890 RESID 17 (C): CA 58.348 58.348 56.948 1.400 RESID 17 (C): CB 36.453 36.453 27.733 8.720 RESID 17 (C): H 9.567 9.567 7.764 1.803 RESID 18 (X): N 119.043 119.043 9998.750 -9879.710 RESID 18 (X): C 177.337 177.337 9998.660 -9821.320 RESID 18 (X): CA 77.285 77.285 9998.760 -9921.470 RESID 18 (X): H 10.857 10.857 9998.150 -9987.290 RESID 19 (T): N 114.199 114.199 111.158 3.041 RESID 19 (T): HA 6.203 6.203 4.688 1.515 RESID 19 (T): C 176.450 176.450 175.289 1.161 RESID 19 (T): CA 61.172 61.172 61.906 -0.734 RESID 19 (T): CB 73.084 73.084 71.271 1.813 RESID 19 (T): H 10.573 10.573 8.758 1.815 RESID 20 (V): N 112.153 112.153 117.351 -5.198 RESID 20 (V): HA 4.974 4.974 3.698 1.276 RESID 20 (V): CA 62.595 62.595 63.652 -1.057 RESID 20 (V): CB 33.146 33.146 30.128 3.018 RESID 20 (V): H 8.850 8.850 8.296 0.554 RESID 21 (E): HA 4.623 4.623 4.807 -0.184 RESID 21 (E): C 178.385 178.385 175.978 2.407 RESID 21 (E): CA 57.443 57.443 52.963 4.480 RESID 21 (E): CB 30.716 30.716 31.635 -0.919 RESID 21 (E): H 9.468 9.468 7.843 1.625 RESID 22 (K): N 127.291 127.291 127.007 0.284 RESID 22 (K): HA 3.362 3.362 3.444 -0.082 RESID 22 (K): C 178.455 178.455 177.088 1.367 RESID 22 (K): CA 58.772 58.772 58.313 0.459 RESID 22 (K): CB 31.922 31.922 32.170 -0.249 RESID 22 (K): H 9.046 9.046 8.372 0.674 RESID 23 (G): N 118.212 118.212 112.800 5.412 RESID 23 (G): C 175.300 175.300 174.246 1.054 RESID 23 (G): CA 45.495 45.495 44.806 0.689 RESID 23 (G): H 9.382 9.382 7.821 1.561 RESID 24 (G): N 108.270 108.270 109.035 -0.765 RESID 24 (G): C 173.098 173.098 173.108 -0.010 RESID 24 (G): CA 45.296 45.296 44.893 0.403 RESID 24 (G): H 8.248 8.248 7.865 0.383 RESID 25 (K): N 119.305 119.305 119.244 0.061 RESID 25 (K): HA 4.226 4.226 4.584 -0.358 RESID 25 (K): C 179.741 179.741 174.784 4.957 RESID 25 (K): CA 56.405 56.405 54.924 1.481 RESID 25 (K): CB 34.069 34.069 34.907 -0.838 RESID 25 (K): H 8.771 8.771 8.070 0.701 RESID 26 (H): N 122.542 122.542 121.809 0.733 RESID 26 (H): HA 5.015 5.015 4.561 0.454 RESID 26 (H): C 176.472 176.472 175.000 1.472 RESID 26 (H): CA 56.321 56.321 56.128 0.193 RESID 26 (H): CB 31.291 31.291 30.115 1.176 RESID 26 (H): H 8.819 8.819 8.431 0.388 RESID 27 (K): N 126.438 126.438 126.937 -0.499 RESID 27 (K): HA 4.640 4.640 4.548 0.092 RESID 27 (K): CA 55.438 55.438 55.741 -0.303 RESID 27 (K): H 8.140 8.140 8.107 0.033 RESID 28 (T): HA 3.037 3.037 4.056 -1.019 RESID 28 (T): C 172.334 172.334 173.175 -0.841 RESID 28 (T): CA 66.405 66.405 63.217 3.188 RESID 28 (T): CB 69.165 69.165 68.233 0.932 RESID 28 (T): H 7.895 7.895 8.940 -1.045 RESID 29 (G): N 100.174 100.174 104.562 -4.388 RESID 29 (G): CA 37.770 37.770 43.762 -5.992 RESID 29 (G): H 6.934 6.934 7.664 -0.730 RESID 30 (P): HA 3.711 3.711 4.583 -0.872 RESID 30 (P): C 178.203 178.203 175.862 2.341 RESID 30 (P): CA 60.233 60.233 61.738 -1.505 RESID 30 (P): CB 29.826 29.826 32.817 -2.991 RESID 31 (N): N 127.641 127.641 119.450 8.191 RESID 31 (N): HA 5.911 5.911 4.531 1.380 RESID 31 (N): C 177.382 177.382 176.338 1.044 RESID 31 (N): CA 56.396 56.396 52.852 3.544 RESID 31 (N): CB 41.700 41.700 38.534 3.166 RESID 31 (N): H 11.549 11.549 8.473 3.076 RESID 32 (L): N 122.593 122.593 120.701 1.892 RESID 32 (L): HA 4.966 4.966 4.281 0.685 RESID 32 (L): C 175.707 175.707 176.724 -1.017 RESID 32 (L): CA 54.644 54.644 53.381 1.263 RESID 32 (L): CB 44.788 44.788 39.833 4.955 RESID 32 (L): H 9.534 9.534 8.488 1.046 RESID 33 (H): N 120.713 120.713 120.726 -0.013 RESID 33 (H): C 178.262 178.262 176.617 1.645 RESID 33 (H): CA 61.802 61.802 56.977 4.825 RESID 33 (H): H 8.070 8.070 7.327 0.743 RESID 34 (G): N 115.406 115.406 113.729 1.677 RESID 34 (G): C 174.580 174.580 174.791 -0.211 RESID 34 (G): CA 46.358 46.358 45.901 0.457 RESID 34 (G): H 8.969 8.969 8.524 0.445 RESID 35 (L): N 117.613 117.613 120.769 -3.156 RESID 35 (L): HA 3.593 3.593 4.339 -0.746 RESID 35 (L): C 177.238 177.238 177.312 -0.074 RESID 35 (L): CA 58.403 58.403 57.664 0.739 RESID 35 (L): CB 44.635 44.635 42.232 2.403 RESID 35 (L): H 7.114 7.114 7.824 -0.710 RESID 36 (F): N 112.666 112.666 116.239 -3.573 RESID 36 (F): HA 3.751 3.751 4.441 -0.690 RESID 36 (F): C 177.954 177.954 176.584 1.370 RESID 36 (F): CA 60.461 60.461 59.914 0.547 RESID 36 (F): CB 37.505 37.505 37.140 0.365 RESID 36 (F): H 8.604 8.604 8.250 0.354 RESID 37 (G): N 111.885 111.885 112.332 -0.447 RESID 37 (G): C 173.567 173.567 174.076 -0.509 RESID 37 (G): CA 45.263 45.263 44.636 0.627 RESID 37 (G): H 9.282 9.282 8.807 0.475 RESID 38 (R): N 124.259 124.259 122.945 1.314 RESID 38 (R): HA 4.618 4.618 4.257 0.361 RESID 38 (R): C 175.127 175.127 175.447 -0.320 RESID 38 (R): CA 55.524 55.524 55.442 0.082 RESID 38 (R): CB 33.658 33.658 31.330 2.328 RESID 38 (R): H 8.166 8.166 8.303 -0.137 RESID 39 (K): N 121.624 121.624 121.769 -0.145 RESID 39 (K): HA 4.875 4.875 3.765 1.110 RESID 39 (K): C 177.594 177.594 175.963 1.631 RESID 39 (K): CA 55.876 55.876 55.762 0.114 RESID 39 (K): CB 33.873 33.873 33.163 0.710 RESID 39 (K): H 8.066 8.066 7.808 0.258 RESID 40 (T): N 109.499 109.499 112.032 -2.533 RESID 40 (T): HA 4.139 4.139 4.048 0.091 RESID 40 (T): C 176.908 176.908 174.744 2.164 RESID 40 (T): CA 61.858 61.858 62.781 -0.923 RESID 40 (T): CB 69.194 69.194 68.992 0.202 RESID 40 (T): H 7.543 7.543 7.748 -0.205 RESID 41 (G): N 109.984 109.984 109.778 0.206 RESID 41 (G): C 174.930 174.930 173.488 1.442 RESID 41 (G): CA 46.206 46.206 45.564 0.642 RESID 41 (G): H 9.139 9.139 8.742 0.397 RESID 42 (Q): N 113.478 113.478 117.281 -3.803 RESID 42 (Q): HA 4.401 4.401 4.321 0.080 RESID 42 (Q): C 175.969 175.969 175.343 0.626 RESID 42 (Q): CA 54.940 54.940 55.104 -0.164 RESID 42 (Q): CB 30.233 30.233 30.263 -0.030 RESID 42 (Q): H 7.683 7.683 8.022 -0.339 RESID 43 (A): N 125.988 125.988 124.946 1.042 RESID 43 (A): HA 4.756 4.756 4.638 0.118 RESID 43 (A): CA 51.910 51.910 51.075 0.835 RESID 43 (A): CB 19.032 19.032 18.823 0.209 RESID 43 (A): H 8.037 8.037 8.256 -0.219 RESID 45 (G): C 172.874 172.874 172.645 0.229 RESID 45 (G): CA 46.173 46.173 44.883 1.290 RESID 45 (G): H 8.898 8.898 8.272 0.626 RESID 46 (F): N 120.026 120.026 121.977 -1.951 RESID 46 (F): HA 3.640 3.640 4.590 -0.950 RESID 46 (F): C 173.430 173.430 174.804 -1.374 RESID 46 (F): CA 56.857 56.857 55.974 0.882 RESID 46 (F): CB 40.298 40.298 41.397 -1.099 RESID 46 (F): H 6.831 6.831 7.621 -0.790 RESID 47 (T): N 124.028 124.028 122.425 1.603 RESID 47 (T): HA 3.745 3.745 4.116 -0.371 RESID 47 (T): C 171.710 171.710 173.928 -2.218 RESID 47 (T): CA 61.398 61.398 62.219 -0.821 RESID 47 (T): CB 67.744 67.744 67.448 0.296 RESID 47 (T): H 6.703 6.703 7.206 -0.503 RESID 48 (Y): N 127.004 127.004 126.898 0.106 RESID 48 (Y): HA 4.079 4.079 4.466 -0.387 RESID 48 (Y): C 178.877 178.877 176.403 2.474 RESID 48 (Y): CA 57.975 57.975 59.695 -1.720 RESID 48 (Y): CB 41.924 41.924 39.195 2.729 RESID 48 (Y): H 7.958 7.958 7.908 0.050 RESID 49 (T): N 112.939 112.939 112.059 0.880 RESID 49 (T): HA 4.134 4.134 4.452 -0.318 RESID 49 (T): C 176.431 176.431 175.249 1.182 RESID 49 (T): CA 62.520 62.520 61.057 1.463 RESID 49 (T): CB 71.711 71.711 71.548 0.163 RESID 49 (T): H 9.604 9.604 8.539 1.065 RESID 50 (D): N 123.168 123.168 123.387 -0.219 RESID 50 (D): HA 4.220 4.220 4.264 -0.044 RESID 50 (D): C 178.458 178.458 177.351 1.107 RESID 50 (D): CA 57.728 57.728 57.984 -0.256 RESID 50 (D): CB 39.986 39.986 40.906 -0.919 RESID 50 (D): H 8.830 8.830 8.972 -0.142 RESID 51 (A): N 120.162 120.162 120.201 -0.039 RESID 51 (A): HA 4.155 4.155 4.088 0.067 RESID 51 (A): C 180.119 180.119 179.053 1.066 RESID 51 (A): CA 55.626 55.626 54.730 0.896 RESID 51 (A): CB 19.406 19.406 18.623 0.783 RESID 51 (A): H 8.043 8.043 8.390 -0.347 RESID 52 (N): N 117.588 117.588 115.568 2.020 RESID 52 (N): HA 4.661 4.661 4.688 -0.027 RESID 52 (N): C 179.386 179.386 177.911 1.475 RESID 52 (N): CA 55.377 55.377 54.994 0.383 RESID 52 (N): CB 40.692 40.692 38.656 2.036 RESID 52 (N): H 8.548 8.548 7.661 0.887 RESID 53 (K): N 121.697 121.697 120.622 1.075 RESID 53 (K): HA 3.723 3.723 4.084 -0.361 RESID 53 (K): C 177.884 177.884 177.406 0.478 RESID 53 (K): CA 59.869 59.869 58.037 1.832 RESID 53 (K): CB 32.737 32.737 32.452 0.285 RESID 53 (K): H 8.617 8.617 8.211 0.406 RESID 54 (N): N 113.128 113.128 115.827 -2.699 RESID 54 (N): HA 4.715 4.715 4.564 0.151 RESID 54 (N): C 176.487 176.487 175.482 1.005 RESID 54 (N): CA 53.587 53.587 54.276 -0.688 RESID 54 (N): CB 39.383 39.383 38.675 0.708 RESID 54 (N): H 8.155 8.155 7.704 0.451 RESID 55 (K): N 121.902 121.902 117.160 4.742 RESID 55 (K): HA 4.247 4.247 3.799 0.448 RESID 55 (K): C 178.095 178.095 176.202 1.893 RESID 55 (K): CA 58.631 58.631 56.726 1.905 RESID 55 (K): CB 30.548 30.548 30.099 0.449 RESID 55 (K): H 6.992 6.992 7.394 -0.402 RESID 56 (G): N 103.464 103.464 106.160 -2.696 RESID 56 (G): C 174.871 174.871 173.861 1.010 RESID 56 (G): CA 47.054 47.054 45.731 1.323 RESID 56 (G): H 7.814 7.814 8.230 -0.416 RESID 57 (I): N 111.554 111.554 114.719 -3.165 RESID 57 (I): HA 4.463 4.463 4.488 -0.025 RESID 57 (I): C 174.390 174.390 173.611 0.779 RESID 57 (I): CA 58.054 58.054 59.119 -1.065 RESID 57 (I): CB 41.305 41.305 40.541 0.764 RESID 57 (I): H 6.520 6.520 7.189 -0.669 RESID 58 (T): N 116.798 116.798 116.634 0.164 RESID 58 (T): HA 4.123 4.123 4.218 -0.095 RESID 58 (T): C 175.074 175.074 174.270 0.804 RESID 58 (T): CA 62.197 62.197 61.063 1.134 RESID 58 (T): CB 70.074 70.074 69.975 0.099 RESID 58 (T): H 8.234 8.234 8.200 0.034 RESID 59 (W): N 129.587 129.587 126.748 2.839 RESID 59 (W): HA 4.654 4.654 4.478 0.176 RESID 59 (W): C 174.014 174.014 175.915 -1.901 RESID 59 (W): CA 57.586 57.586 56.350 1.236 RESID 59 (W): CB 30.013 30.013 28.589 1.424 RESID 59 (W): H 8.719 8.719 8.095 0.624 RESID 60 (K): N 120.541 120.541 122.048 -1.507 RESID 60 (K): HA 4.267 4.267 4.689 -0.422 RESID 60 (K): C 174.984 174.984 176.998 -2.014 RESID 60 (K): CA 55.062 55.062 55.028 0.034 RESID 60 (K): CB 34.414 34.414 35.333 -0.918 RESID 60 (K): H 7.963 7.963 8.852 -0.889 RESID 61 (E): N 123.394 123.394 120.975 2.419 RESID 61 (E): HA 3.605 3.605 4.277 -0.672 RESID 61 (E): C 178.295 178.295 178.350 -0.055 RESID 61 (E): CA 63.716 63.716 60.242 3.474 RESID 61 (E): CB 28.912 28.912 29.830 -0.918 RESID 61 (E): H 10.495 10.495 8.978 1.517 RESID 62 (E): N 114.897 114.897 117.078 -2.181 RESID 62 (E): HA 3.923 3.923 4.156 -0.233 RESID 62 (E): C 179.891 179.891 178.666 1.225 RESID 62 (E): CA 61.030 61.030 59.212 1.818 RESID 62 (E): CB 29.784 29.784 29.129 0.655 RESID 62 (E): H 9.539 9.539 8.486 1.053 RESID 63 (T): N 108.917 108.917 113.218 -4.301 RESID 63 (T): HA 4.334 4.334 4.122 0.212 RESID 63 (T): C 177.676 177.676 175.952 1.724 RESID 63 (T): CA 63.270 63.270 65.027 -1.757 RESID 63 (T): CB 69.394 69.394 68.276 1.117 RESID 63 (T): H 7.020 7.020 8.274 -1.254 RESID 64 (L): N 122.453 122.453 121.854 0.599 RESID 64 (L): HA 3.795 3.795 4.009 -0.214 RESID 64 (L): C 178.677 178.677 178.732 -0.055 RESID 64 (L): CA 58.403 58.403 57.121 1.282 RESID 64 (L): CB 42.505 42.505 41.683 0.822 RESID 64 (L): H 8.486 8.486 7.389 1.097 RESID 65 (M): N 118.821 118.821 118.820 0.001 RESID 65 (M): HA 3.612 3.612 3.901 -0.289 RESID 65 (M): C 177.829 177.829 178.405 -0.576 RESID 65 (M): CA 58.337 58.337 59.910 -1.573 RESID 65 (M): CB 32.070 32.070 32.228 -0.158 RESID 65 (M): H 8.201 8.201 7.608 0.593 RESID 66 (E): N 118.013 118.013 117.006 1.007 RESID 66 (E): HA 4.329 4.329 4.126 0.203 RESID 66 (E): C 177.843 177.843 178.714 -0.871 RESID 66 (E): CA 58.500 58.500 58.511 -0.011 RESID 66 (E): CB 31.176 31.176 28.754 2.422 RESID 66 (E): H 6.614 6.614 7.776 -1.162 RESID 67 (Y): N 121.476 121.476 119.306 2.170 RESID 67 (Y): HA 3.958 3.958 4.229 -0.271 RESID 67 (Y): C 177.174 177.174 176.996 0.178 RESID 67 (Y): CA 60.431 60.431 60.268 0.163 RESID 67 (Y): CB 40.597 40.597 38.733 1.864 RESID 67 (Y): H 8.055 8.055 7.054 1.001 RESID 68 (L): N 111.349 111.349 117.702 -6.353 RESID 68 (L): HA 2.573 2.573 3.934 -1.361 RESID 68 (L): C 176.974 176.974 178.247 -1.273 RESID 68 (L): CA 55.952 55.952 56.658 -0.706 RESID 68 (L): CB 29.589 29.589 42.039 -12.450 RESID 68 (L): H 8.057 8.057 8.373 -0.316 RESID 69 (E): N 119.386 119.386 116.395 2.991 RESID 69 (E): HA 3.823 3.823 4.429 -0.606 RESID 69 (E): C 176.671 176.671 176.438 0.233 RESID 69 (E): CA 58.972 58.972 56.822 2.150 RESID 69 (E): CB 29.991 29.991 30.316 -0.325 RESID 69 (E): H 6.780 6.780 8.013 -1.233 RESID 70 (N): N 105.939 105.939 116.831 -10.892 RESID 70 (N): HA 4.335 4.335 4.896 -0.561 RESID 70 (N): CA 52.079 52.079 52.048 0.030 RESID 70 (N): CB 38.200 38.200 39.105 -0.905 RESID 70 (N): H 6.648 6.648 7.220 -0.572 RESID 71 (P): HA 5.411 5.411 3.290 2.121 RESID 71 (P): C 178.905 178.905 178.084 0.821 RESID 71 (P): CA 68.134 68.134 64.573 3.561 RESID 71 (P): CB 34.099 34.099 31.619 2.479 RESID 72 (K): N 115.879 115.879 118.019 -2.140 RESID 72 (K): HA 5.203 5.203 4.095 1.108 RESID 72 (K): C 178.668 178.668 178.268 0.400 RESID 72 (K): CA 59.533 59.533 59.259 0.274 RESID 72 (K): CB 33.194 33.194 32.179 1.014 RESID 72 (K): H 9.396 9.396 8.142 1.254 RESID 73 (K): N 119.836 119.836 117.836 2.000 RESID 73 (K): HA 4.453 4.453 4.113 0.340 RESID 73 (K): C 179.369 179.369 178.829 0.540 RESID 73 (K): CA 58.516 58.516 58.806 -0.291 RESID 73 (K): CB 33.855 33.855 32.253 1.602 RESID 73 (K): H 7.781 7.781 7.858 -0.077 RESID 74 (Y): N 120.782 120.782 118.510 2.272 RESID 74 (Y): HA 4.732 4.732 4.363 0.369 RESID 74 (Y): C 176.660 176.660 175.965 0.695 RESID 74 (Y): CA 62.128 62.128 61.154 0.974 RESID 74 (Y): CB 40.920 40.920 39.960 0.960 RESID 74 (Y): H 8.096 8.096 7.810 0.286 RESID 75 (I): N 115.452 115.452 117.268 -1.816 RESID 75 (I): CA 60.018 60.018 58.868 1.150 RESID 75 (I): H 9.422 9.422 7.563 1.859 RESID 76 (P): HA 5.179 5.179 4.383 0.796 RESID 76 (P): C 179.422 179.422 177.515 1.907 RESID 76 (P): CA 64.964 64.964 64.221 0.743 RESID 76 (P): CB 31.841 31.841 31.924 -0.083 RESID 77 (G): N 111.897 111.897 113.028 -1.131 RESID 77 (G): C 176.491 176.491 175.052 1.439 RESID 77 (G): CA 45.161 45.161 44.749 0.412 RESID 77 (G): H 9.324 9.324 8.346 0.978 RESID 78 (T): N 115.453 115.453 117.817 -2.364 RESID 78 (T): HA 5.253 5.253 4.347 0.906 RESID 78 (T): C 173.519 173.519 174.721 -1.202 RESID 78 (T): CA 62.269 62.269 62.684 -0.415 RESID 78 (T): CB 71.000 71.000 70.251 0.749 RESID 78 (T): H 8.977 8.977 7.850 1.127 RESID 79 (K): N 124.047 124.047 129.272 -5.225 RESID 79 (K): HA 4.906 4.906 4.448 0.458 RESID 79 (K): C 175.167 175.167 175.106 0.061 RESID 79 (K): CA 55.692 55.692 56.154 -0.462 RESID 79 (K): CB 32.367 32.367 32.236 0.131 RESID 79 (K): H 8.233 8.233 8.838 -0.605 RESID 80 (M): N 123.146 123.146 123.119 0.027 RESID 80 (M): HA 2.801 2.801 4.648 -1.847 RESID 80 (M): C 175.469 175.469 173.534 1.935 RESID 80 (M): CA 64.697 64.697 55.527 9.170 RESID 80 (M): CB 33.818 33.818 34.308 -0.490 RESID 80 (M): H 9.208 9.208 7.938 1.270 RESID 81 (I): N 135.607 135.607 126.957 8.650 RESID 81 (I): HA 5.050 5.050 4.423 0.627 RESID 81 (I): C 175.576 175.576 174.604 0.972 RESID 81 (I): CA 61.361 61.361 61.633 -0.272 RESID 81 (I): CB 35.892 35.892 38.449 -2.557 RESID 81 (I): H 8.516 8.516 8.438 0.078 RESID 82 (F): N 126.603 126.603 128.223 -1.620 RESID 82 (F): HA 3.520 3.520 4.911 -1.391 RESID 82 (F): CA 59.849 59.849 57.847 2.002 RESID 82 (F): CB 44.420 44.420 40.040 4.380 RESID 82 (F): H 8.928 8.928 8.379 0.549 RESID 83 (A): CB 40.141 40.141 19.428 20.713 RESID 84 (G): N 100.443 100.443 109.887 -9.444 RESID 84 (G): C 172.206 172.206 173.841 -1.635 RESID 84 (G): CA 43.506 43.506 44.654 -1.149 RESID 84 (G): H 4.719 4.719 8.142 -3.423 RESID 85 (I): N 121.145 121.145 119.669 1.476 RESID 85 (I): HA 3.841 3.841 3.998 -0.157 RESID 85 (I): C 175.135 175.135 175.637 -0.502 RESID 85 (I): CA 59.341 59.341 61.653 -2.312 RESID 85 (I): CB 39.221 39.221 39.486 -0.265 RESID 85 (I): H 7.972 7.972 8.389 -0.417 RESID 86 (K): N 127.686 127.686 125.406 2.280 RESID 86 (K): HA 3.935 3.935 4.433 -0.498 RESID 86 (K): C 178.878 178.878 176.863 2.015 RESID 86 (K): CA 58.742 58.742 56.317 2.425 RESID 86 (K): CB 32.805 32.805 34.235 -1.430 RESID 86 (K): H 8.407 8.407 8.517 -0.110 RESID 87 (K): N 120.624 120.624 120.217 0.407 RESID 87 (K): HA 4.125 4.125 4.458 -0.333 RESID 87 (K): CA 57.666 57.666 55.696 1.970 RESID 87 (K): H 8.192 8.192 8.270 -0.078 RESID 88 (K): N 129.496 129.496 122.352 7.144 RESID 88 (K): HA 3.470 3.470 4.038 -0.568 RESID 88 (K): C 178.422 178.422 178.042 0.380 RESID 88 (K): CA 60.893 60.893 60.582 0.311 RESID 88 (K): CB 32.773 32.773 31.962 0.811 RESID 88 (K): H 8.953 8.953 8.814 0.139 RESID 89 (T): N 110.431 110.431 112.446 -2.015 RESID 89 (T): HA 3.886 3.886 4.148 -0.262 RESID 89 (T): C 176.160 176.160 176.990 -0.830 RESID 89 (T): CA 65.219 65.219 65.388 -0.169 RESID 89 (T): CB 68.202 68.202 67.969 0.233 RESID 89 (T): H 8.168 8.168 8.297 -0.129 RESID 90 (E): N 119.164 119.164 122.224 -3.060 RESID 90 (E): HA 3.942 3.942 4.073 -0.131 RESID 90 (E): C 178.756 178.756 178.852 -0.096 RESID 90 (E): CA 58.680 58.680 60.429 -1.749 RESID 90 (E): CB 30.317 30.317 29.422 0.895 RESID 90 (E): H 6.051 6.051 8.602 -2.551 RESID 91 (R): N 117.465 117.465 117.020 0.445 RESID 91 (R): HA 3.179 3.179 4.129 -0.950 RESID 91 (R): C 177.637 177.637 178.422 -0.785 RESID 91 (R): CA 61.720 61.720 59.157 2.563 RESID 91 (R): CB 31.311 31.311 29.939 1.372 RESID 91 (R): H 7.096 7.096 7.513 -0.417 RESID 92 (E): N 118.048 118.048 121.060 -3.012 RESID 92 (E): HA 3.533 3.533 4.019 -0.486 RESID 92 (E): C 180.174 180.174 178.434 1.740 RESID 92 (E): CA 59.783 59.783 59.805 -0.022 RESID 92 (E): CB 29.837 29.837 29.641 0.196 RESID 92 (E): H 8.252 8.252 8.758 -0.506 RESID 93 (D): N 123.093 123.093 120.142 2.951 RESID 93 (D): HA 4.454 4.454 4.462 -0.008 RESID 93 (D): C 177.791 177.791 178.731 -0.940 RESID 93 (D): CA 58.371 58.371 57.670 0.701 RESID 93 (D): CB 39.567 39.567 40.519 -0.952 RESID 93 (D): H 8.177 8.177 8.381 -0.204 RESID 94 (L): N 121.052 121.052 121.429 -0.377 RESID 94 (L): HA 3.772 3.772 4.374 -0.602 RESID 94 (L): C 178.413 178.413 178.539 -0.126 RESID 94 (L): CA 58.472 58.472 57.884 0.588 RESID 94 (L): CB 41.515 41.515 42.026 -0.511 RESID 94 (L): H 7.942 7.942 7.812 0.130 RESID 95 (I): N 119.807 119.807 119.315 0.492 RESID 95 (I): HA 3.070 3.070 3.789 -0.719 RESID 95 (I): C 176.377 176.377 177.543 -1.166 RESID 95 (I): CA 66.087 66.087 65.571 0.516 RESID 95 (I): CB 37.798 37.798 37.633 0.165 RESID 95 (I): H 8.388 8.388 8.389 -0.001 RESID 96 (A): N 123.152 123.152 123.283 -0.131 RESID 96 (A): HA 3.891 3.891 3.961 -0.070 RESID 96 (A): C 180.944 180.944 179.296 1.648 RESID 96 (A): CA 55.411 55.411 55.201 0.210 RESID 96 (A): CB 17.600 17.600 17.880 -0.280 RESID 96 (A): H 7.768 7.768 8.162 -0.394 RESID 97 (Y): N 118.271 118.271 119.732 -1.461 RESID 97 (Y): HA 4.124 4.124 4.168 -0.043 RESID 97 (Y): C 176.502 176.502 177.341 -0.839 RESID 97 (Y): CA 62.043 62.043 61.040 1.003 RESID 97 (Y): CB 37.649 37.649 38.776 -1.127 RESID 97 (Y): H 7.909 7.909 7.851 0.058 RESID 98 (L): N 119.198 119.198 120.160 -0.962 RESID 98 (L): HA 3.317 3.317 3.539 -0.222 RESID 98 (L): C 179.347 179.347 179.110 0.237 RESID 98 (L): CA 57.975 57.975 58.372 -0.397 RESID 98 (L): CB 42.100 42.100 41.672 0.428 RESID 98 (L): H 8.706 8.706 8.662 0.044 RESID 99 (K): N 124.160 124.160 117.847 6.313 RESID 99 (K): HA 2.469 2.469 3.511 -1.042 RESID 99 (K): C 177.135 177.135 177.915 -0.780 RESID 99 (K): CA 59.569 59.569 58.931 0.638 RESID 99 (K): CB 32.273 32.273 32.144 0.129 RESID 99 (K): H 8.801 8.801 8.000 0.801 RESID 100 (K): N 117.416 117.416 116.214 1.202 RESID 100 (K): HA 4.058 4.058 4.117 -0.059 RESID 100 (K): C 178.925 178.925 177.890 1.035 RESID 100 (K): CA 58.206 58.206 57.846 0.360 RESID 100 (K): CB 33.716 33.716 32.579 1.137 RESID 100 (K): H 6.728 6.728 7.223 -0.495 RESID 101 (A): N 119.942 119.942 122.001 -2.059 RESID 101 (A): HA 4.017 4.017 4.102 -0.085 RESID 101 (A): C 180.023 180.023 178.759 1.264 RESID 101 (A): CA 55.191 55.191 54.358 0.833 RESID 101 (A): CB 19.281 19.281 17.866 1.415 RESID 101 (A): H 8.600 8.600 7.837 0.763 RESID 102 (T): N 102.435 102.435 109.948 -7.513 RESID 102 (T): HA 4.580 4.580 4.326 0.254 RESID 102 (T): C 173.419 173.419 175.078 -1.659 RESID 102 (T): CA 62.434 62.434 64.047 -1.613 RESID 102 (T): CB 69.700 69.700 69.040 0.660 RESID 102 (T): H 7.874 7.874 8.129 -0.255 RESID 103 (N): N 119.206 119.206 117.492 1.714 RESID 103 (N): HA 4.922 4.922 4.788 0.134 RESID 103 (N): C 174.247 174.247 174.984 -0.737 RESID 103 (N): CA 53.053 53.053 53.729 -0.676 RESID 103 (N): CB 42.095 42.095 39.532 2.563 RESID 103 (N): H 7.110 7.110 8.239 -1.129 N HA C CA CB H RESID 3 (V): -1.333 -0.414 0.908 1.436 0.329 -0.170 RESID 4 (E): 1.078 -0.126 1.599 -1.345 0.757 -0.613 RESID 5 (K): 1.127 -0.276 1.708 1.251 1.127 -0.260 RESID 6 (G): -0.577 ----- -1.052 -0.010 ----- -0.122 RESID 7 (K): 2.877 -0.319 0.034 0.888 0.398 0.555 RESID 8 (K): -2.453 -0.179 0.637 0.353 0.178 -0.400 RESID 9 (I): 1.080 -0.429 -1.081 0.312 0.029 -0.720 RESID 10 (F): -0.319 -0.937 1.830 2.093 0.341 0.770 RESID 11 (V): 4.168 0.580 1.312 1.575 1.240 0.585 RESID 12 (Q): 1.854 -0.102 1.358 2.161 0.722 0.249 RESID 13 (K): -6.442 -0.187 -0.030 -1.561 0.999 0.660 RESID 14 (C): -1.376 -0.231 2.191 -3.781 9.317 0.497 RESID 15 (A): 0.719 2.307 -0.850 1.067 3.365 0.413 RESID 16 (Q): 0.062 0.771 1.396 1.354 0.421 1.489 RESID 17 (C): -0.601 1.138 2.890 1.400 8.720 1.803 RESID 18 (X): -9879.710 ----- -9821.320 -9921.470 ----- -9987.290 RESID 19 (T): 3.041 1.515 1.161 -0.734 1.813 1.815 RESID 20 (V): -5.198 1.276 ----- -1.057 3.018 0.554 RESID 21 (E): ----- -0.184 2.407 4.480 -0.919 1.625 RESID 22 (K): 0.284 -0.082 1.367 0.459 -0.249 0.674 RESID 23 (G): 5.412 ----- 1.054 0.689 ----- 1.561 RESID 24 (G): -0.765 ----- -0.010 0.403 ----- 0.383 RESID 25 (K): 0.061 -0.358 4.957 1.481 -0.838 0.701 RESID 26 (H): 0.733 0.454 1.472 0.193 1.176 0.388 RESID 27 (K): -0.499 0.092 ----- -0.303 ----- 0.033 RESID 28 (T): ----- -1.019 -0.841 3.188 0.932 -1.045 RESID 29 (G): -4.388 ----- ----- -5.992 ----- -0.730 RESID 30 (P): ----- -0.872 2.341 -1.505 -2.991 ----- RESID 31 (N): 8.191 1.380 1.044 3.544 3.166 3.076 RESID 32 (L): 1.892 0.685 -1.017 1.263 4.955 1.046 RESID 33 (H): -0.013 ----- 1.645 4.825 ----- 0.743 RESID 34 (G): 1.677 ----- -0.211 0.457 ----- 0.445 RESID 35 (L): -3.156 -0.746 -0.074 0.739 2.403 -0.710 RESID 36 (F): -3.573 -0.690 1.370 0.547 0.365 0.354 RESID 37 (G): -0.447 ----- -0.509 0.627 ----- 0.475 RESID 38 (R): 1.314 0.361 -0.320 0.082 2.328 -0.137 RESID 39 (K): -0.145 1.110 1.631 0.114 0.710 0.258 RESID 40 (T): -2.533 0.091 2.164 -0.923 0.202 -0.205 RESID 41 (G): 0.206 ----- 1.442 0.642 ----- 0.397 RESID 42 (Q): -3.803 0.080 0.626 -0.164 -0.030 -0.339 RESID 43 (A): 1.042 0.118 ----- 0.835 0.209 -0.219 RESID 45 (G): ----- ----- 0.229 1.290 ----- 0.626 RESID 46 (F): -1.951 -0.950 -1.374 0.882 -1.099 -0.790 RESID 47 (T): 1.603 -0.371 -2.218 -0.821 0.296 -0.503 RESID 48 (Y): 0.106 -0.387 2.474 -1.720 2.729 0.050 RESID 49 (T): 0.880 -0.318 1.182 1.463 0.163 1.065 RESID 50 (D): -0.219 -0.044 1.107 -0.256 -0.919 -0.142 RESID 51 (A): -0.039 0.067 1.066 0.896 0.783 -0.347 RESID 52 (N): 2.020 -0.027 1.475 0.383 2.036 0.887 RESID 53 (K): 1.075 -0.361 0.478 1.832 0.285 0.406 RESID 54 (N): -2.699 0.151 1.005 -0.688 0.708 0.451 RESID 55 (K): 4.742 0.448 1.893 1.905 0.449 -0.402 RESID 56 (G): -2.696 ----- 1.010 1.323 ----- -0.416 RESID 57 (I): -3.165 -0.025 0.779 -1.065 0.764 -0.669 RESID 58 (T): 0.164 -0.095 0.804 1.134 0.099 0.034 RESID 59 (W): 2.839 0.176 -1.901 1.236 1.424 0.624 RESID 60 (K): -1.507 -0.422 -2.014 0.034 -0.918 -0.889 RESID 61 (E): 2.419 -0.672 -0.055 3.474 -0.918 1.517 RESID 62 (E): -2.181 -0.233 1.225 1.818 0.655 1.053 RESID 63 (T): -4.301 0.212 1.724 -1.757 1.117 -1.254 RESID 64 (L): 0.599 -0.214 -0.055 1.282 0.822 1.097 RESID 65 (M): 0.001 -0.289 -0.576 -1.573 -0.158 0.593 RESID 66 (E): 1.007 0.203 -0.871 -0.011 2.422 -1.162 RESID 67 (Y): 2.170 -0.271 0.178 0.163 1.864 1.001 RESID 68 (L): -6.353 -1.361 -1.273 -0.706 -12.450 -0.316 RESID 69 (E): 2.991 -0.606 0.233 2.150 -0.325 -1.233 RESID 70 (N): -10.892 -0.561 ----- 0.030 -0.905 -0.572 RESID 71 (P): ----- 2.121 0.821 3.561 2.479 ----- RESID 72 (K): -2.140 1.108 0.400 0.274 1.014 1.254 RESID 73 (K): 2.000 0.340 0.540 -0.291 1.602 -0.077 RESID 74 (Y): 2.272 0.369 0.695 0.974 0.960 0.286 RESID 75 (I): -1.816 ----- ----- 1.150 ----- 1.859 RESID 76 (P): ----- 0.796 1.907 0.743 -0.083 ----- RESID 77 (G): -1.131 ----- 1.439 0.412 ----- 0.978 RESID 78 (T): -2.364 0.906 -1.202 -0.415 0.749 1.127 RESID 79 (K): -5.225 0.458 0.061 -0.462 0.131 -0.605 RESID 80 (M): 0.027 -1.847 1.935 9.170 -0.490 1.270 RESID 81 (I): 8.650 0.627 0.972 -0.272 -2.557 0.078 RESID 82 (F): -1.620 -1.391 ----- 2.002 4.380 0.549 RESID 83 (A): ----- ----- ----- ----- 20.713 ----- RESID 84 (G): -9.444 ----- -1.635 -1.149 ----- -3.423 RESID 85 (I): 1.476 -0.157 -0.502 -2.312 -0.265 -0.417 RESID 86 (K): 2.280 -0.498 2.015 2.425 -1.430 -0.110 RESID 87 (K): 0.407 -0.333 ----- 1.970 ----- -0.078 RESID 88 (K): 7.144 -0.568 0.380 0.311 0.811 0.139 RESID 89 (T): -2.015 -0.262 -0.830 -0.169 0.233 -0.129 RESID 90 (E): -3.060 -0.131 -0.096 -1.749 0.895 -2.551 RESID 91 (R): 0.445 -0.950 -0.785 2.563 1.372 -0.417 RESID 92 (E): -3.012 -0.486 1.740 -0.022 0.196 -0.506 RESID 93 (D): 2.951 -0.008 -0.940 0.701 -0.952 -0.204 RESID 94 (L): -0.377 -0.602 -0.126 0.588 -0.511 0.130 RESID 95 (I): 0.492 -0.719 -1.166 0.516 0.165 -0.001 RESID 96 (A): -0.131 -0.070 1.648 0.210 -0.280 -0.394 RESID 97 (Y): -1.461 -0.043 -0.839 1.003 -1.127 0.058 RESID 98 (L): -0.962 -0.222 0.237 -0.397 0.428 0.044 RESID 99 (K): 6.313 -1.042 -0.780 0.638 0.129 0.801 RESID 100 (K): 1.202 -0.059 1.035 0.360 1.137 -0.495 RESID 101 (A): -2.059 -0.085 1.264 0.833 1.415 0.763 RESID 102 (T): -7.513 0.254 -1.659 -1.613 0.660 -0.255 RESID 103 (N): 1.714 0.134 -0.737 -0.676 2.563 -1.129 DATA CS_STAT_INFO N RMS: 1019.019 ppm Count: 94 Average Difference: 105.324 +/- 1018.996 ppm DATA CS_STAT_INFO HA RMS: 0.684 ppm Count: 108 Average Difference: 0.052 +/- 0.685 ppm DATA CS_STAT_INFO C RMS: 1023.945 ppm Count: 92 Average Difference: 106.238 +/- 1023.999 ppm DATA CS_STAT_INFO CA RMS: 992.149 ppm Count: 100 Average Difference: 98.674 +/- 992.204 ppm DATA CS_STAT_INFO CB RMS: 3.299 ppm Count: 85 Average Difference: -0.895 +/- 3.194 ppm DATA CS_STAT_INFO HN RMS: 1014.056 ppm Count: 97 Average Difference: 102.795 +/- 1014.074 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 120.876 4.451 RESID 2 (D): HA 4.746 4.746 5.042 -0.296 RESID 2 (D): C 176.061 176.061 175.473 0.588 RESID 2 (D): CA 53.144 53.144 53.716 -0.572 RESID 2 (D): CB 42.761 42.761 42.694 0.067 RESID 2 (D): H 9.430 9.430 7.902 1.528 RESID 3 (V): N 124.442 124.442 125.068 -0.626 RESID 3 (V): HA 3.447 3.447 3.822 -0.375 RESID 3 (V): C 177.705 177.705 176.899 0.806 RESID 3 (V): CA 66.460 66.460 65.300 1.160 RESID 3 (V): CB 32.669 32.669 32.462 0.207 RESID 3 (V): H 8.549 8.549 8.668 -0.119 RESID 4 (E): N 120.767 120.767 119.209 1.558 RESID 4 (E): HA 4.008 4.008 4.130 -0.122 RESID 4 (E): C 180.435 180.435 178.637 1.798 RESID 4 (E): CA 59.058 59.058 59.958 -0.900 RESID 4 (E): CB 29.700 29.700 28.317 1.383 RESID 4 (E): H 8.068 8.068 8.723 -0.655 RESID 5 (K): N 121.422 121.422 120.295 1.127 RESID 5 (K): HA 3.856 3.856 4.152 -0.296 RESID 5 (K): C 180.659 180.659 178.842 1.817 RESID 5 (K): CA 59.831 59.831 58.566 1.265 RESID 5 (K): CB 33.106 33.106 31.847 1.259 RESID 5 (K): H 8.022 8.022 8.301 -0.279 RESID 6 (G): N 107.678 107.678 108.182 -0.504 RESID 6 (G): C 174.426 174.426 175.542 -1.116 RESID 6 (G): CA 46.997 46.997 47.059 -0.062 RESID 6 (G): H 8.587 8.587 8.649 -0.062 RESID 7 (K): N 124.439 124.439 121.444 2.995 RESID 7 (K): HA 2.232 2.232 2.641 -0.409 RESID 7 (K): C 177.774 177.774 177.770 0.004 RESID 7 (K): CA 59.470 59.470 58.535 0.935 RESID 7 (K): CB 32.288 32.288 31.890 0.398 RESID 7 (K): H 7.978 7.978 7.401 0.577 RESID 8 (K): N 117.447 117.447 120.033 -2.586 RESID 8 (K): HA 3.850 3.850 4.037 -0.187 RESID 8 (K): C 179.607 179.607 178.946 0.661 RESID 8 (K): CA 59.706 59.706 59.368 0.338 RESID 8 (K): CB 32.498 32.498 32.343 0.155 RESID 8 (K): H 6.903 6.903 7.320 -0.417 RESID 9 (I): N 119.415 119.415 118.375 1.040 RESID 9 (I): HA 3.480 3.480 3.914 -0.434 RESID 9 (I): C 177.247 177.247 178.372 -1.125 RESID 9 (I): CA 64.988 64.988 64.705 0.283 RESID 9 (I): CB 37.682 37.682 37.640 0.042 RESID 9 (I): H 7.492 7.492 8.239 -0.747 RESID 10 (F): N 121.305 121.305 121.527 -0.222 RESID 10 (F): HA 3.416 3.416 4.379 -0.963 RESID 10 (F): C 178.987 178.987 177.047 1.940 RESID 10 (F): CA 63.111 63.111 61.022 2.090 RESID 10 (F): CB 39.903 39.903 39.465 0.438 RESID 10 (F): H 8.371 8.371 7.586 0.785 RESID 11 (V): N 121.877 121.877 116.154 5.723 RESID 11 (V): HA 3.818 3.818 3.216 0.602 RESID 11 (V): C 177.919 177.919 176.671 1.248 RESID 11 (V): CA 66.838 66.838 65.462 1.377 RESID 11 (V): CB 32.371 32.371 31.878 0.493 RESID 11 (V): H 8.840 8.840 8.187 0.653 RESID 12 (Q): N 117.713 117.713 115.462 2.251 RESID 12 (Q): HA 4.107 4.107 4.193 -0.086 RESID 12 (Q): C 178.518 178.518 177.041 1.477 RESID 12 (Q): CA 58.951 58.951 56.947 2.003 RESID 12 (Q): CB 29.917 29.917 29.117 0.800 RESID 12 (Q): H 7.801 7.801 7.603 0.198 RESID 13 (K): N 112.840 112.840 119.423 -6.583 RESID 13 (K): HA 4.286 4.286 4.397 -0.111 RESID 13 (K): C 176.952 176.952 177.168 -0.216 RESID 13 (K): CA 56.950 56.950 58.030 -1.080 RESID 13 (K): CB 35.089 35.089 33.960 1.129 RESID 13 (K): H 8.435 8.435 7.755 0.680 RESID 14 (C): N 115.465 115.465 116.829 -1.364 RESID 14 (C): HA 4.420 4.420 4.626 -0.206 RESID 14 (C): C 178.611 178.611 176.354 2.257 RESID 14 (C): CA 55.043 55.043 58.851 -3.808 RESID 14 (C): CB 37.820 37.820 28.420 9.400 RESID 14 (C): H 8.059 8.059 7.557 0.502 RESID 15 (A): N 123.801 123.801 123.167 0.634 RESID 15 (A): HA 5.926 5.926 3.618 2.308 RESID 15 (A): C 178.892 178.892 179.831 -0.939 RESID 15 (A): CA 55.549 55.549 54.468 1.081 RESID 15 (A): CB 20.741 20.741 17.539 3.202 RESID 15 (A): H 8.081 8.081 7.754 0.327 RESID 16 (Q): N 117.766 117.766 116.925 0.841 RESID 16 (Q): HA 4.677 4.677 3.886 0.791 RESID 16 (Q): C 178.004 178.004 175.933 2.071 RESID 16 (Q): CA 59.499 59.499 58.403 1.097 RESID 16 (Q): CB 29.153 29.153 28.759 0.394 RESID 16 (Q): H 9.882 9.882 8.417 1.465 RESID 17 (C): N 114.749 114.749 114.911 -0.162 RESID 17 (C): HA 5.968 5.968 4.898 1.070 RESID 17 (C): C 175.926 175.926 173.265 2.661 RESID 17 (C): CA 58.348 58.348 56.927 1.421 RESID 17 (C): CB 36.453 36.453 26.898 9.556 RESID 17 (C): H 9.567 9.567 7.632 1.935 RESID 18 (X): N 119.043 119.043 9998.320 -9879.280 RESID 18 (X): C 177.337 177.337 9998.550 -9821.210 RESID 18 (X): CA 77.285 77.285 9998.940 -9921.660 RESID 18 (X): H 10.857 10.857 9998.130 -9987.270 RESID 19 (T): N 114.199 114.199 112.987 1.212 RESID 19 (T): HA 6.203 6.203 4.658 1.545 RESID 19 (T): C 176.450 176.450 174.735 1.715 RESID 19 (T): CA 61.172 61.172 62.295 -1.123 RESID 19 (T): CB 73.084 73.084 70.915 2.169 RESID 19 (T): H 10.573 10.573 8.807 1.766 RESID 20 (V): N 112.153 112.153 116.908 -4.755 RESID 20 (V): HA 4.974 4.974 3.728 1.246 RESID 20 (V): CA 62.595 62.595 63.850 -1.255 RESID 20 (V): CB 33.146 33.146 29.655 3.491 RESID 20 (V): H 8.850 8.850 8.223 0.627 RESID 21 (E): HA 4.623 4.623 4.929 -0.306 RESID 21 (E): C 178.385 178.385 175.778 2.607 RESID 21 (E): CA 57.443 57.443 53.468 3.975 RESID 21 (E): CB 30.716 30.716 32.508 -1.792 RESID 21 (E): H 9.468 9.468 7.774 1.694 RESID 22 (K): N 127.291 127.291 127.407 -0.116 RESID 22 (K): HA 3.362 3.362 3.344 0.018 RESID 22 (K): C 178.455 178.455 177.712 0.743 RESID 22 (K): CA 58.772 58.772 57.228 1.544 RESID 22 (K): CB 31.922 31.922 32.173 -0.251 RESID 22 (K): H 9.046 9.046 8.274 0.772 RESID 23 (G): N 118.212 118.212 112.761 5.451 RESID 23 (G): C 175.300 175.300 174.261 1.039 RESID 23 (G): CA 45.495 45.495 45.224 0.271 RESID 23 (G): H 9.382 9.382 8.041 1.341 RESID 24 (G): N 108.270 108.270 108.646 -0.376 RESID 24 (G): C 173.098 173.098 173.142 -0.044 RESID 24 (G): CA 45.296 45.296 44.510 0.786 RESID 24 (G): H 8.248 8.248 8.055 0.193 RESID 25 (K): N 119.305 119.305 120.482 -1.177 RESID 25 (K): HA 4.226 4.226 4.375 -0.149 RESID 25 (K): C 179.741 179.741 175.335 4.406 RESID 25 (K): CA 56.405 56.405 54.735 1.670 RESID 25 (K): CB 34.069 34.069 32.905 1.164 RESID 25 (K): H 8.771 8.771 8.212 0.559 RESID 26 (H): N 122.542 122.542 123.062 -0.520 RESID 26 (H): HA 5.015 5.015 4.545 0.470 RESID 26 (H): C 176.472 176.472 174.845 1.627 RESID 26 (H): CA 56.321 56.321 56.026 0.295 RESID 26 (H): CB 31.291 31.291 29.852 1.439 RESID 26 (H): H 8.819 8.819 8.326 0.493 RESID 27 (K): N 126.438 126.438 123.148 3.290 RESID 27 (K): HA 4.640 4.640 4.586 0.054 RESID 27 (K): CA 55.438 55.438 55.068 0.370 RESID 27 (K): H 8.140 8.140 7.943 0.197 RESID 28 (T): HA 3.037 3.037 3.929 -0.892 RESID 28 (T): C 172.334 172.334 173.237 -0.903 RESID 28 (T): CA 66.405 66.405 63.354 3.051 RESID 28 (T): CB 69.165 69.165 68.017 1.148 RESID 28 (T): H 7.895 7.895 9.046 -1.151 RESID 29 (G): N 100.174 100.174 104.758 -4.584 RESID 29 (G): CA 37.770 37.770 43.713 -5.943 RESID 29 (G): H 6.934 6.934 7.602 -0.668 RESID 30 (P): HA 3.711 3.711 4.557 -0.846 RESID 30 (P): C 178.203 178.203 175.598 2.605 RESID 30 (P): CA 60.233 60.233 61.624 -1.391 RESID 30 (P): CB 29.826 29.826 33.142 -3.316 RESID 31 (N): N 127.641 127.641 119.587 8.054 RESID 31 (N): HA 5.911 5.911 4.566 1.345 RESID 31 (N): C 177.382 177.382 176.300 1.082 RESID 31 (N): CA 56.396 56.396 52.745 3.651 RESID 31 (N): CB 41.700 41.700 38.406 3.295 RESID 31 (N): H 11.549 11.549 8.109 3.440 RESID 32 (L): N 122.593 122.593 121.071 1.522 RESID 32 (L): HA 4.966 4.966 4.325 0.641 RESID 32 (L): C 175.707 175.707 176.709 -1.002 RESID 32 (L): CA 54.644 54.644 53.325 1.319 RESID 32 (L): CB 44.788 44.788 39.965 4.823 RESID 32 (L): H 9.534 9.534 8.518 1.016 RESID 33 (H): N 120.713 120.713 120.416 0.297 RESID 33 (H): C 178.262 178.262 176.440 1.822 RESID 33 (H): CA 61.802 61.802 57.319 4.483 RESID 33 (H): H 8.070 8.070 7.416 0.654 RESID 34 (G): N 115.406 115.406 113.676 1.730 RESID 34 (G): C 174.580 174.580 174.859 -0.279 RESID 34 (G): CA 46.358 46.358 46.010 0.348 RESID 34 (G): H 8.969 8.969 8.943 0.026 RESID 35 (L): N 117.613 117.613 120.713 -3.100 RESID 35 (L): HA 3.593 3.593 4.348 -0.755 RESID 35 (L): C 177.238 177.238 177.344 -0.106 RESID 35 (L): CA 58.403 58.403 57.959 0.444 RESID 35 (L): CB 44.635 44.635 42.258 2.377 RESID 35 (L): H 7.114 7.114 8.022 -0.908 RESID 36 (F): N 112.666 112.666 116.587 -3.921 RESID 36 (F): HA 3.751 3.751 4.530 -0.779 RESID 36 (F): C 177.954 177.954 176.654 1.300 RESID 36 (F): CA 60.461 60.461 59.794 0.667 RESID 36 (F): CB 37.505 37.505 37.087 0.419 RESID 36 (F): H 8.604 8.604 8.308 0.296 RESID 37 (G): N 111.885 111.885 112.218 -0.333 RESID 37 (G): C 173.567 173.567 173.975 -0.408 RESID 37 (G): CA 45.263 45.263 44.652 0.611 RESID 37 (G): H 9.282 9.282 8.830 0.452 RESID 38 (R): N 124.259 124.259 122.243 2.016 RESID 38 (R): HA 4.618 4.618 4.302 0.316 RESID 38 (R): C 175.127 175.127 175.397 -0.270 RESID 38 (R): CA 55.524 55.524 55.467 0.057 RESID 38 (R): CB 33.658 33.658 31.235 2.423 RESID 38 (R): H 8.166 8.166 8.279 -0.113 RESID 39 (K): N 121.624 121.624 121.691 -0.067 RESID 39 (K): HA 4.875 4.875 3.721 1.154 RESID 39 (K): C 177.594 177.594 176.098 1.496 RESID 39 (K): CA 55.876 55.876 55.534 0.342 RESID 39 (K): CB 33.873 33.873 33.226 0.647 RESID 39 (K): H 8.066 8.066 8.141 -0.075 RESID 40 (T): N 109.499 109.499 111.139 -1.640 RESID 40 (T): HA 4.139 4.139 4.193 -0.054 RESID 40 (T): C 176.908 176.908 174.864 2.044 RESID 40 (T): CA 61.858 61.858 62.367 -0.509 RESID 40 (T): CB 69.194 69.194 69.108 0.086 RESID 40 (T): H 7.543 7.543 7.696 -0.153 RESID 41 (G): N 109.984 109.984 110.110 -0.126 RESID 41 (G): C 174.930 174.930 173.814 1.116 RESID 41 (G): CA 46.206 46.206 45.764 0.443 RESID 41 (G): H 9.139 9.139 8.686 0.453 RESID 42 (Q): N 113.478 113.478 116.654 -3.176 RESID 42 (Q): HA 4.401 4.401 4.366 0.035 RESID 42 (Q): C 175.969 175.969 175.300 0.669 RESID 42 (Q): CA 54.940 54.940 55.368 -0.429 RESID 42 (Q): CB 30.233 30.233 30.355 -0.122 RESID 42 (Q): H 7.683 7.683 8.358 -0.675 RESID 43 (A): N 125.988 125.988 125.237 0.751 RESID 43 (A): HA 4.756 4.756 4.646 0.110 RESID 43 (A): CA 51.910 51.910 51.030 0.880 RESID 43 (A): CB 19.032 19.032 18.855 0.177 RESID 43 (A): H 8.037 8.037 8.249 -0.212 RESID 45 (G): C 172.874 172.874 172.847 0.027 RESID 45 (G): CA 46.173 46.173 44.997 1.176 RESID 45 (G): H 8.898 8.898 8.238 0.660 RESID 46 (F): N 120.026 120.026 119.658 0.368 RESID 46 (F): HA 3.640 3.640 4.786 -1.146 RESID 46 (F): C 173.430 173.430 174.119 -0.689 RESID 46 (F): CA 56.857 56.857 56.383 0.474 RESID 46 (F): CB 40.298 40.298 42.352 -2.054 RESID 46 (F): H 6.831 6.831 7.427 -0.596 RESID 47 (T): N 124.028 124.028 121.497 2.531 RESID 47 (T): HA 3.745 3.745 4.083 -0.338 RESID 47 (T): C 171.710 171.710 173.562 -1.852 RESID 47 (T): CA 61.398 61.398 62.296 -0.898 RESID 47 (T): CB 67.744 67.744 67.539 0.205 RESID 47 (T): H 6.703 6.703 7.079 -0.376 RESID 48 (Y): N 127.004 127.004 127.121 -0.117 RESID 48 (Y): HA 4.079 4.079 4.490 -0.411 RESID 48 (Y): C 178.877 178.877 176.380 2.497 RESID 48 (Y): CA 57.975 57.975 59.698 -1.723 RESID 48 (Y): CB 41.924 41.924 39.242 2.682 RESID 48 (Y): H 7.958 7.958 7.889 0.069 RESID 49 (T): N 112.939 112.939 111.556 1.383 RESID 49 (T): HA 4.134 4.134 4.467 -0.333 RESID 49 (T): C 176.431 176.431 175.207 1.224 RESID 49 (T): CA 62.520 62.520 60.824 1.696 RESID 49 (T): CB 71.711 71.711 71.576 0.135 RESID 49 (T): H 9.604 9.604 8.491 1.113 RESID 50 (D): N 123.168 123.168 123.755 -0.587 RESID 50 (D): HA 4.220 4.220 4.256 -0.036 RESID 50 (D): C 178.458 178.458 177.508 0.950 RESID 50 (D): CA 57.728 57.728 58.128 -0.400 RESID 50 (D): CB 39.986 39.986 40.892 -0.906 RESID 50 (D): H 8.830 8.830 8.990 -0.160 RESID 51 (A): N 120.162 120.162 120.201 -0.039 RESID 51 (A): HA 4.155 4.155 4.075 0.080 RESID 51 (A): C 180.119 180.119 179.128 0.991 RESID 51 (A): CA 55.626 55.626 54.792 0.834 RESID 51 (A): CB 19.406 19.406 18.633 0.773 RESID 51 (A): H 8.043 8.043 8.417 -0.374 RESID 52 (N): N 117.588 117.588 115.478 2.110 RESID 52 (N): HA 4.661 4.661 4.691 -0.030 RESID 52 (N): C 179.386 179.386 177.879 1.507 RESID 52 (N): CA 55.377 55.377 55.252 0.125 RESID 52 (N): CB 40.692 40.692 38.818 1.874 RESID 52 (N): H 8.548 8.548 7.660 0.888 RESID 53 (K): N 121.697 121.697 120.789 0.908 RESID 53 (K): HA 3.723 3.723 4.117 -0.394 RESID 53 (K): C 177.884 177.884 177.306 0.578 RESID 53 (K): CA 59.869 59.869 58.318 1.551 RESID 53 (K): CB 32.737 32.737 32.198 0.539 RESID 53 (K): H 8.617 8.617 8.351 0.266 RESID 54 (N): N 113.128 113.128 116.390 -3.262 RESID 54 (N): HA 4.715 4.715 4.554 0.161 RESID 54 (N): C 176.487 176.487 175.185 1.302 RESID 54 (N): CA 53.587 53.587 54.171 -0.584 RESID 54 (N): CB 39.383 39.383 38.791 0.592 RESID 54 (N): H 8.155 8.155 7.797 0.358 RESID 55 (K): N 121.902 121.902 116.092 5.810 RESID 55 (K): HA 4.247 4.247 3.852 0.395 RESID 55 (K): C 178.095 178.095 175.612 2.483 RESID 55 (K): CA 58.631 58.631 57.021 1.610 RESID 55 (K): CB 30.548 30.548 29.709 0.839 RESID 55 (K): H 6.992 6.992 7.505 -0.513 RESID 56 (G): N 103.464 103.464 105.853 -2.389 RESID 56 (G): C 174.871 174.871 173.947 0.924 RESID 56 (G): CA 47.054 47.054 45.647 1.407 RESID 56 (G): H 7.814 7.814 8.158 -0.344 RESID 57 (I): N 111.554 111.554 114.941 -3.387 RESID 57 (I): HA 4.463 4.463 4.471 -0.008 RESID 57 (I): C 174.390 174.390 173.618 0.772 RESID 57 (I): CA 58.054 58.054 58.881 -0.827 RESID 57 (I): CB 41.305 41.305 40.666 0.639 RESID 57 (I): H 6.520 6.520 7.187 -0.667 RESID 58 (T): N 116.798 116.798 115.890 0.908 RESID 58 (T): HA 4.123 4.123 4.188 -0.065 RESID 58 (T): C 175.074 175.074 173.993 1.081 RESID 58 (T): CA 62.197 62.197 61.621 0.576 RESID 58 (T): CB 70.074 70.074 70.058 0.016 RESID 58 (T): H 8.234 8.234 8.100 0.134 RESID 59 (W): N 129.587 129.587 126.706 2.881 RESID 59 (W): HA 4.654 4.654 4.395 0.259 RESID 59 (W): C 174.014 174.014 175.592 -1.578 RESID 59 (W): CA 57.586 57.586 56.353 1.232 RESID 59 (W): CB 30.013 30.013 28.746 1.267 RESID 59 (W): H 8.719 8.719 7.995 0.724 RESID 60 (K): N 120.541 120.541 122.427 -1.886 RESID 60 (K): HA 4.267 4.267 4.704 -0.437 RESID 60 (K): C 174.984 174.984 177.020 -2.036 RESID 60 (K): CA 55.062 55.062 54.900 0.162 RESID 60 (K): CB 34.414 34.414 35.415 -1.001 RESID 60 (K): H 7.963 7.963 8.801 -0.838 RESID 61 (E): N 123.394 123.394 121.201 2.193 RESID 61 (E): HA 3.605 3.605 4.317 -0.712 RESID 61 (E): C 178.295 178.295 178.120 0.175 RESID 61 (E): CA 63.716 63.716 60.156 3.560 RESID 61 (E): CB 28.912 28.912 29.769 -0.857 RESID 61 (E): H 10.495 10.495 8.984 1.511 RESID 62 (E): N 114.897 114.897 116.896 -1.999 RESID 62 (E): HA 3.923 3.923 4.238 -0.315 RESID 62 (E): C 179.891 179.891 178.869 1.022 RESID 62 (E): CA 61.030 61.030 59.537 1.493 RESID 62 (E): CB 29.784 29.784 29.058 0.726 RESID 62 (E): H 9.539 9.539 8.591 0.948 RESID 63 (T): N 108.917 108.917 111.953 -3.036 RESID 63 (T): HA 4.334 4.334 4.170 0.164 RESID 63 (T): C 177.676 177.676 176.379 1.297 RESID 63 (T): CA 63.270 63.270 65.455 -2.185 RESID 63 (T): CB 69.394 69.394 68.499 0.895 RESID 63 (T): H 7.020 7.020 8.349 -1.329 RESID 64 (L): N 122.453 122.453 120.753 1.700 RESID 64 (L): HA 3.795 3.795 3.977 -0.182 RESID 64 (L): C 178.677 178.677 178.672 0.005 RESID 64 (L): CA 58.403 58.403 57.413 0.990 RESID 64 (L): CB 42.505 42.505 41.671 0.834 RESID 64 (L): H 8.486 8.486 7.390 1.096 RESID 65 (M): N 118.821 118.821 118.376 0.445 RESID 65 (M): HA 3.612 3.612 3.917 -0.305 RESID 65 (M): C 177.829 177.829 178.373 -0.544 RESID 65 (M): CA 58.337 58.337 59.758 -1.421 RESID 65 (M): CB 32.070 32.070 32.117 -0.048 RESID 65 (M): H 8.201 8.201 7.359 0.842 RESID 66 (E): N 118.013 118.013 117.054 0.959 RESID 66 (E): HA 4.329 4.329 4.179 0.150 RESID 66 (E): C 177.843 177.843 178.486 -0.643 RESID 66 (E): CA 58.500 58.500 58.656 -0.156 RESID 66 (E): CB 31.176 31.176 28.888 2.288 RESID 66 (E): H 6.614 6.614 7.804 -1.190 RESID 67 (Y): N 121.476 121.476 118.978 2.498 RESID 67 (Y): HA 3.958 3.958 4.277 -0.319 RESID 67 (Y): C 177.174 177.174 177.042 0.132 RESID 67 (Y): CA 60.431 60.431 60.160 0.272 RESID 67 (Y): CB 40.597 40.597 38.736 1.861 RESID 67 (Y): H 8.055 8.055 7.140 0.915 RESID 68 (L): N 111.349 111.349 118.017 -6.668 RESID 68 (L): HA 2.573 2.573 3.972 -1.399 RESID 68 (L): C 176.974 176.974 178.294 -1.320 RESID 68 (L): CA 55.952 55.952 56.671 -0.719 RESID 68 (L): CB 29.589 29.589 42.125 -12.536 RESID 68 (L): H 8.057 8.057 8.364 -0.307 RESID 69 (E): N 119.386 119.386 116.197 3.189 RESID 69 (E): HA 3.823 3.823 4.494 -0.671 RESID 69 (E): C 176.671 176.671 176.372 0.299 RESID 69 (E): CA 58.972 58.972 56.910 2.062 RESID 69 (E): CB 29.991 29.991 30.239 -0.248 RESID 69 (E): H 6.780 6.780 7.860 -1.080 RESID 70 (N): N 105.939 105.939 116.565 -10.626 RESID 70 (N): HA 4.335 4.335 4.947 -0.612 RESID 70 (N): CA 52.079 52.079 52.087 -0.008 RESID 70 (N): CB 38.200 38.200 39.378 -1.178 RESID 70 (N): H 6.648 6.648 7.151 -0.503 RESID 71 (P): HA 5.411 5.411 3.270 2.141 RESID 71 (P): C 178.905 178.905 178.014 0.891 RESID 71 (P): CA 68.134 68.134 64.375 3.759 RESID 71 (P): CB 34.099 34.099 31.570 2.529 RESID 72 (K): N 115.879 115.879 118.254 -2.375 RESID 72 (K): HA 5.203 5.203 4.073 1.130 RESID 72 (K): C 178.668 178.668 178.207 0.461 RESID 72 (K): CA 59.533 59.533 59.293 0.240 RESID 72 (K): CB 33.194 33.194 32.167 1.027 RESID 72 (K): H 9.396 9.396 8.126 1.270 RESID 73 (K): N 119.836 119.836 117.752 2.084 RESID 73 (K): HA 4.453 4.453 4.108 0.345 RESID 73 (K): C 179.369 179.369 178.807 0.562 RESID 73 (K): CA 58.516 58.516 58.760 -0.244 RESID 73 (K): CB 33.855 33.855 32.208 1.647 RESID 73 (K): H 7.781 7.781 7.860 -0.079 RESID 74 (Y): N 120.782 120.782 118.338 2.444 RESID 74 (Y): HA 4.732 4.732 4.354 0.378 RESID 74 (Y): C 176.660 176.660 176.050 0.610 RESID 74 (Y): CA 62.128 62.128 61.293 0.835 RESID 74 (Y): CB 40.920 40.920 39.903 1.017 RESID 74 (Y): H 8.096 8.096 7.728 0.368 RESID 75 (I): N 115.452 115.452 117.089 -1.637 RESID 75 (I): CA 60.018 60.018 58.917 1.101 RESID 75 (I): H 9.422 9.422 7.561 1.861 RESID 76 (P): HA 5.179 5.179 4.369 0.810 RESID 76 (P): C 179.422 179.422 177.525 1.897 RESID 76 (P): CA 64.964 64.964 64.247 0.717 RESID 76 (P): CB 31.841 31.841 31.939 -0.098 RESID 77 (G): N 111.897 111.897 112.815 -0.918 RESID 77 (G): C 176.491 176.491 174.658 1.833 RESID 77 (G): CA 45.161 45.161 44.896 0.265 RESID 77 (G): H 9.324 9.324 8.367 0.957 RESID 78 (T): N 115.453 115.453 117.886 -2.433 RESID 78 (T): HA 5.253 5.253 4.374 0.879 RESID 78 (T): C 173.519 173.519 174.683 -1.164 RESID 78 (T): CA 62.269 62.269 62.998 -0.729 RESID 78 (T): CB 71.000 71.000 69.727 1.273 RESID 78 (T): H 8.977 8.977 7.892 1.085 RESID 79 (K): N 124.047 124.047 128.996 -4.949 RESID 79 (K): HA 4.906 4.906 4.405 0.501 RESID 79 (K): C 175.167 175.167 175.320 -0.153 RESID 79 (K): CA 55.692 55.692 55.767 -0.075 RESID 79 (K): CB 32.367 32.367 31.454 0.913 RESID 79 (K): H 8.233 8.233 8.787 -0.554 RESID 80 (M): N 123.146 123.146 122.948 0.198 RESID 80 (M): HA 2.801 2.801 4.626 -1.825 RESID 80 (M): C 175.469 175.469 173.664 1.805 RESID 80 (M): CA 64.697 64.697 55.579 9.118 RESID 80 (M): CB 33.818 33.818 34.191 -0.373 RESID 80 (M): H 9.208 9.208 7.917 1.291 RESID 81 (I): N 135.607 135.607 127.024 8.583 RESID 81 (I): HA 5.050 5.050 4.418 0.632 RESID 81 (I): C 175.576 175.576 174.607 0.969 RESID 81 (I): CA 61.361 61.361 61.685 -0.324 RESID 81 (I): CB 35.892 35.892 38.411 -2.519 RESID 81 (I): H 8.516 8.516 8.418 0.098 RESID 82 (F): N 126.603 126.603 128.636 -2.033 RESID 82 (F): HA 3.520 3.520 4.674 -1.154 RESID 82 (F): CA 59.849 59.849 57.973 1.876 RESID 82 (F): CB 44.420 44.420 40.213 4.207 RESID 82 (F): H 8.928 8.928 8.666 0.262 RESID 83 (A): CB 40.141 40.141 19.756 20.385 RESID 84 (G): N 100.443 100.443 109.868 -9.425 RESID 84 (G): C 172.206 172.206 174.042 -1.836 RESID 84 (G): CA 43.506 43.506 43.904 -0.398 RESID 84 (G): H 4.719 4.719 8.292 -3.573 RESID 85 (I): N 121.145 121.145 119.057 2.088 RESID 85 (I): HA 3.841 3.841 4.159 -0.318 RESID 85 (I): C 175.135 175.135 176.295 -1.160 RESID 85 (I): CA 59.341 59.341 60.219 -0.878 RESID 85 (I): CB 39.221 39.221 38.370 0.851 RESID 85 (I): H 7.972 7.972 8.356 -0.384 RESID 86 (K): N 127.686 127.686 124.049 3.637 RESID 86 (K): HA 3.935 3.935 4.416 -0.481 RESID 86 (K): C 178.878 178.878 177.129 1.749 RESID 86 (K): CA 58.742 58.742 57.146 1.596 RESID 86 (K): CB 32.805 32.805 33.941 -1.136 RESID 86 (K): H 8.407 8.407 8.448 -0.041 RESID 87 (K): N 120.624 120.624 120.286 0.338 RESID 87 (K): HA 4.125 4.125 4.549 -0.424 RESID 87 (K): CA 57.666 57.666 55.201 2.465 RESID 87 (K): H 8.192 8.192 8.377 -0.185 RESID 88 (K): N 129.496 129.496 123.252 6.244 RESID 88 (K): HA 3.470 3.470 4.040 -0.570 RESID 88 (K): C 178.422 178.422 177.882 0.540 RESID 88 (K): CA 60.893 60.893 60.579 0.314 RESID 88 (K): CB 32.773 32.773 31.915 0.858 RESID 88 (K): H 8.953 8.953 8.925 0.028 RESID 89 (T): N 110.431 110.431 111.571 -1.140 RESID 89 (T): HA 3.886 3.886 4.138 -0.252 RESID 89 (T): C 176.160 176.160 176.972 -0.812 RESID 89 (T): CA 65.219 65.219 65.517 -0.298 RESID 89 (T): CB 68.202 68.202 68.028 0.174 RESID 89 (T): H 8.168 8.168 8.217 -0.049 RESID 90 (E): N 119.164 119.164 122.319 -3.155 RESID 90 (E): HA 3.942 3.942 4.004 -0.062 RESID 90 (E): C 178.756 178.756 178.799 -0.043 RESID 90 (E): CA 58.680 58.680 60.232 -1.552 RESID 90 (E): CB 30.317 30.317 29.393 0.924 RESID 90 (E): H 6.051 6.051 8.490 -2.439 RESID 91 (R): N 117.465 117.465 117.120 0.345 RESID 91 (R): HA 3.179 3.179 4.122 -0.943 RESID 91 (R): C 177.637 177.637 178.441 -0.804 RESID 91 (R): CA 61.720 61.720 59.154 2.566 RESID 91 (R): CB 31.311 31.311 29.957 1.354 RESID 91 (R): H 7.096 7.096 7.564 -0.468 RESID 92 (E): N 118.048 118.048 120.995 -2.947 RESID 92 (E): HA 3.533 3.533 4.015 -0.482 RESID 92 (E): C 180.174 180.174 178.292 1.882 RESID 92 (E): CA 59.783 59.783 59.957 -0.174 RESID 92 (E): CB 29.837 29.837 29.614 0.223 RESID 92 (E): H 8.252 8.252 8.731 -0.479 RESID 93 (D): N 123.093 123.093 120.074 3.019 RESID 93 (D): HA 4.454 4.454 4.574 -0.120 RESID 93 (D): C 177.791 177.791 178.734 -0.943 RESID 93 (D): CA 58.371 58.371 57.241 1.130 RESID 93 (D): CB 39.567 39.567 40.434 -0.867 RESID 93 (D): H 8.177 8.177 8.455 -0.278 RESID 94 (L): N 121.052 121.052 121.308 -0.256 RESID 94 (L): HA 3.772 3.772 4.236 -0.464 RESID 94 (L): C 178.413 178.413 178.700 -0.287 RESID 94 (L): CA 58.472 58.472 57.763 0.709 RESID 94 (L): CB 41.515 41.515 42.007 -0.492 RESID 94 (L): H 7.942 7.942 7.883 0.059 RESID 95 (I): N 119.807 119.807 119.470 0.337 RESID 95 (I): HA 3.070 3.070 3.825 -0.755 RESID 95 (I): C 176.377 176.377 177.397 -1.020 RESID 95 (I): CA 66.087 66.087 65.496 0.591 RESID 95 (I): CB 37.798 37.798 37.691 0.107 RESID 95 (I): H 8.388 8.388 8.352 0.036 RESID 96 (A): N 123.152 123.152 123.640 -0.488 RESID 96 (A): HA 3.891 3.891 3.901 -0.010 RESID 96 (A): C 180.944 180.944 179.087 1.857 RESID 96 (A): CA 55.411 55.411 55.179 0.232 RESID 96 (A): CB 17.600 17.600 18.093 -0.493 RESID 96 (A): H 7.768 7.768 8.313 -0.545 RESID 97 (Y): N 118.271 118.271 119.446 -1.175 RESID 97 (Y): HA 4.124 4.124 4.165 -0.041 RESID 97 (Y): C 176.502 176.502 177.279 -0.777 RESID 97 (Y): CA 62.043 62.043 61.016 1.027 RESID 97 (Y): CB 37.649 37.649 38.725 -1.076 RESID 97 (Y): H 7.909 7.909 7.978 -0.069 RESID 98 (L): N 119.198 119.198 120.325 -1.127 RESID 98 (L): HA 3.317 3.317 3.514 -0.197 RESID 98 (L): C 179.347 179.347 179.151 0.196 RESID 98 (L): CA 57.975 57.975 58.369 -0.394 RESID 98 (L): CB 42.100 42.100 41.740 0.360 RESID 98 (L): H 8.706 8.706 8.368 0.338 RESID 99 (K): N 124.160 124.160 118.801 5.359 RESID 99 (K): HA 2.469 2.469 3.415 -0.946 RESID 99 (K): C 177.135 177.135 179.003 -1.868 RESID 99 (K): CA 59.569 59.569 58.953 0.616 RESID 99 (K): CB 32.273 32.273 31.695 0.578 RESID 99 (K): H 8.801 8.801 8.195 0.606 RESID 100 (K): N 117.416 117.416 118.461 -1.045 RESID 100 (K): HA 4.058 4.058 4.013 0.045 RESID 100 (K): C 178.925 178.925 178.194 0.731 RESID 100 (K): CA 58.206 58.206 58.413 -0.207 RESID 100 (K): CB 33.716 33.716 32.677 1.039 RESID 100 (K): H 6.728 6.728 7.336 -0.608 RESID 101 (A): N 119.942 119.942 120.242 -0.300 RESID 101 (A): HA 4.017 4.017 4.138 -0.121 RESID 101 (A): C 180.023 180.023 178.656 1.367 RESID 101 (A): CA 55.191 55.191 54.593 0.598 RESID 101 (A): CB 19.281 19.281 18.325 0.956 RESID 101 (A): H 8.600 8.600 8.003 0.597 RESID 102 (T): N 102.435 102.435 109.207 -6.772 RESID 102 (T): HA 4.580 4.580 4.284 0.296 RESID 102 (T): C 173.419 173.419 174.174 -0.755 RESID 102 (T): CA 62.434 62.434 63.494 -1.060 RESID 102 (T): CB 69.700 69.700 68.468 1.232 RESID 102 (T): H 7.874 7.874 8.389 -0.515 RESID 103 (N): N 119.206 119.206 117.634 1.572 RESID 103 (N): HA 4.922 4.922 4.854 0.068 RESID 103 (N): C 174.247 174.247 174.355 -0.108 RESID 103 (N): CA 53.053 53.053 53.692 -0.639 RESID 103 (N): CB 42.095 42.095 40.839 1.256 RESID 103 (N): H 7.110 7.110 7.743 -0.633 N HA C CA CB H RESID 3 (V): -0.626 -0.375 0.806 1.160 0.207 -0.119 RESID 4 (E): 1.558 -0.122 1.798 -0.900 1.383 -0.655 RESID 5 (K): 1.127 -0.296 1.817 1.265 1.259 -0.279 RESID 6 (G): -0.504 ----- -1.116 -0.062 ----- -0.062 RESID 7 (K): 2.995 -0.409 0.004 0.935 0.398 0.577 RESID 8 (K): -2.586 -0.187 0.661 0.338 0.155 -0.417 RESID 9 (I): 1.040 -0.434 -1.125 0.283 0.042 -0.747 RESID 10 (F): -0.222 -0.963 1.940 2.090 0.438 0.785 RESID 11 (V): 5.723 0.602 1.248 1.377 0.493 0.653 RESID 12 (Q): 2.251 -0.086 1.477 2.003 0.800 0.198 RESID 13 (K): -6.583 -0.111 -0.216 -1.080 1.129 0.680 RESID 14 (C): -1.364 -0.206 2.257 -3.808 9.400 0.502 RESID 15 (A): 0.634 2.308 -0.939 1.081 3.202 0.327 RESID 16 (Q): 0.841 0.791 2.071 1.097 0.394 1.465 RESID 17 (C): -0.162 1.070 2.661 1.421 9.556 1.935 RESID 18 (X): -9879.280 ----- -9821.210 -9921.660 ----- -9987.270 RESID 19 (T): 1.212 1.545 1.715 -1.123 2.169 1.766 RESID 20 (V): -4.755 1.246 ----- -1.255 3.491 0.627 RESID 21 (E): ----- -0.306 2.607 3.975 -1.792 1.694 RESID 22 (K): -0.116 0.018 0.743 1.544 -0.251 0.772 RESID 23 (G): 5.451 ----- 1.039 0.271 ----- 1.341 RESID 24 (G): -0.376 ----- -0.044 0.786 ----- 0.193 RESID 25 (K): -1.177 -0.149 4.406 1.670 1.164 0.559 RESID 26 (H): -0.520 0.470 1.627 0.295 1.439 0.493 RESID 27 (K): 3.290 0.054 ----- 0.370 ----- 0.197 RESID 28 (T): ----- -0.892 -0.903 3.051 1.148 -1.151 RESID 29 (G): -4.584 ----- ----- -5.943 ----- -0.668 RESID 30 (P): ----- -0.846 2.605 -1.391 -3.316 ----- RESID 31 (N): 8.054 1.345 1.082 3.651 3.295 3.440 RESID 32 (L): 1.522 0.641 -1.002 1.319 4.823 1.016 RESID 33 (H): 0.297 ----- 1.822 4.483 ----- 0.654 RESID 34 (G): 1.730 ----- -0.279 0.348 ----- 0.026 RESID 35 (L): -3.100 -0.755 -0.106 0.444 2.377 -0.908 RESID 36 (F): -3.921 -0.779 1.300 0.667 0.419 0.296 RESID 37 (G): -0.333 ----- -0.408 0.611 ----- 0.452 RESID 38 (R): 2.016 0.316 -0.270 0.057 2.423 -0.113 RESID 39 (K): -0.067 1.154 1.496 0.342 0.647 -0.075 RESID 40 (T): -1.640 -0.054 2.044 -0.509 0.086 -0.153 RESID 41 (G): -0.126 ----- 1.116 0.443 ----- 0.453 RESID 42 (Q): -3.176 0.035 0.669 -0.429 -0.122 -0.675 RESID 43 (A): 0.751 0.110 ----- 0.880 0.177 -0.212 RESID 45 (G): ----- ----- 0.027 1.176 ----- 0.660 RESID 46 (F): 0.368 -1.146 -0.689 0.474 -2.054 -0.596 RESID 47 (T): 2.531 -0.338 -1.852 -0.898 0.205 -0.376 RESID 48 (Y): -0.117 -0.411 2.497 -1.723 2.682 0.069 RESID 49 (T): 1.383 -0.333 1.224 1.696 0.135 1.113 RESID 50 (D): -0.587 -0.036 0.950 -0.400 -0.906 -0.160 RESID 51 (A): -0.039 0.080 0.991 0.834 0.773 -0.374 RESID 52 (N): 2.110 -0.030 1.507 0.125 1.874 0.888 RESID 53 (K): 0.908 -0.394 0.578 1.551 0.539 0.266 RESID 54 (N): -3.262 0.161 1.302 -0.584 0.592 0.358 RESID 55 (K): 5.810 0.395 2.483 1.610 0.839 -0.513 RESID 56 (G): -2.389 ----- 0.924 1.407 ----- -0.344 RESID 57 (I): -3.387 -0.008 0.772 -0.827 0.639 -0.667 RESID 58 (T): 0.908 -0.065 1.081 0.576 0.016 0.134 RESID 59 (W): 2.881 0.259 -1.578 1.232 1.267 0.724 RESID 60 (K): -1.886 -0.437 -2.036 0.162 -1.001 -0.838 RESID 61 (E): 2.193 -0.712 0.175 3.560 -0.857 1.511 RESID 62 (E): -1.999 -0.315 1.022 1.493 0.726 0.948 RESID 63 (T): -3.036 0.164 1.297 -2.185 0.895 -1.329 RESID 64 (L): 1.700 -0.182 0.005 0.990 0.834 1.096 RESID 65 (M): 0.445 -0.305 -0.544 -1.421 -0.048 0.842 RESID 66 (E): 0.959 0.150 -0.643 -0.156 2.288 -1.190 RESID 67 (Y): 2.498 -0.319 0.132 0.272 1.861 0.915 RESID 68 (L): -6.668 -1.399 -1.320 -0.719 -12.536 -0.307 RESID 69 (E): 3.189 -0.671 0.299 2.062 -0.248 -1.080 RESID 70 (N): -10.626 -0.612 ----- -0.008 -1.178 -0.503 RESID 71 (P): ----- 2.141 0.891 3.759 2.529 ----- RESID 72 (K): -2.375 1.130 0.461 0.240 1.027 1.270 RESID 73 (K): 2.084 0.345 0.562 -0.244 1.647 -0.079 RESID 74 (Y): 2.444 0.378 0.610 0.835 1.017 0.368 RESID 75 (I): -1.637 ----- ----- 1.101 ----- 1.861 RESID 76 (P): ----- 0.810 1.897 0.717 -0.098 ----- RESID 77 (G): -0.918 ----- 1.833 0.265 ----- 0.957 RESID 78 (T): -2.433 0.879 -1.164 -0.729 1.273 1.085 RESID 79 (K): -4.949 0.501 -0.153 -0.075 0.913 -0.554 RESID 80 (M): 0.198 -1.825 1.805 9.118 -0.373 1.291 RESID 81 (I): 8.583 0.632 0.969 -0.324 -2.519 0.098 RESID 82 (F): -2.033 -1.154 ----- 1.876 4.207 0.262 RESID 83 (A): ----- ----- ----- ----- 20.385 ----- RESID 84 (G): -9.425 ----- -1.836 -0.398 ----- -3.573 RESID 85 (I): 2.088 -0.318 -1.160 -0.878 0.851 -0.384 RESID 86 (K): 3.637 -0.481 1.749 1.596 -1.136 -0.041 RESID 87 (K): 0.338 -0.424 ----- 2.465 ----- -0.185 RESID 88 (K): 6.244 -0.570 0.540 0.314 0.858 0.028 RESID 89 (T): -1.140 -0.252 -0.812 -0.298 0.174 -0.049 RESID 90 (E): -3.155 -0.062 -0.043 -1.552 0.924 -2.439 RESID 91 (R): 0.345 -0.943 -0.804 2.566 1.354 -0.468 RESID 92 (E): -2.947 -0.482 1.882 -0.174 0.223 -0.479 RESID 93 (D): 3.019 -0.120 -0.943 1.130 -0.867 -0.278 RESID 94 (L): -0.256 -0.464 -0.287 0.709 -0.492 0.059 RESID 95 (I): 0.337 -0.755 -1.020 0.591 0.107 0.036 RESID 96 (A): -0.488 -0.010 1.857 0.232 -0.493 -0.545 RESID 97 (Y): -1.175 -0.041 -0.777 1.027 -1.076 -0.069 RESID 98 (L): -1.127 -0.197 0.196 -0.394 0.360 0.338 RESID 99 (K): 5.359 -0.946 -1.868 0.616 0.578 0.606 RESID 100 (K): -1.045 0.045 0.731 -0.207 1.039 -0.608 RESID 101 (A): -0.300 -0.121 1.367 0.598 0.956 0.597 RESID 102 (T): -6.772 0.296 -0.755 -1.060 1.232 -0.515 RESID 103 (N): 1.572 0.068 -0.108 -0.639 1.256 -0.633 DATA CS_STAT_INFO N RMS: 1018.975 ppm Count: 94 Average Difference: 105.131 +/- 1018.972 ppm DATA CS_STAT_INFO HA RMS: 0.700 ppm Count: 108 Average Difference: 0.066 +/- 0.700 ppm DATA CS_STAT_INFO C RMS: 1023.933 ppm Count: 92 Average Difference: 106.215 +/- 1023.990 ppm DATA CS_STAT_INFO CA RMS: 992.167 ppm Count: 100 Average Difference: 98.674 +/- 992.222 ppm DATA CS_STAT_INFO CB RMS: 3.318 ppm Count: 85 Average Difference: -0.945 +/- 3.200 ppm DATA CS_STAT_INFO HN RMS: 1014.054 ppm Count: 97 Average Difference: 102.801 +/- 1014.071 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 123.457 1.870 RESID 2 (D): HA 4.746 4.746 5.023 -0.277 RESID 2 (D): C 176.061 176.061 176.486 -0.425 RESID 2 (D): CA 53.144 53.144 53.794 -0.650 RESID 2 (D): CB 42.761 42.761 40.419 2.342 RESID 2 (D): H 9.430 9.430 8.657 0.773 RESID 3 (V): N 124.442 124.442 123.756 0.686 RESID 3 (V): HA 3.447 3.447 3.794 -0.347 RESID 3 (V): C 177.705 177.705 176.776 0.929 RESID 3 (V): CA 66.460 66.460 65.606 0.854 RESID 3 (V): CB 32.669 32.669 32.255 0.414 RESID 3 (V): H 8.549 8.549 7.814 0.735 RESID 4 (E): N 120.767 120.767 119.024 1.743 RESID 4 (E): HA 4.008 4.008 4.095 -0.087 RESID 4 (E): C 180.435 180.435 178.401 2.034 RESID 4 (E): CA 59.058 59.058 59.418 -0.360 RESID 4 (E): CB 29.700 29.700 28.534 1.166 RESID 4 (E): H 8.068 8.068 8.817 -0.749 RESID 5 (K): N 121.422 121.422 120.370 1.052 RESID 5 (K): HA 3.856 3.856 4.211 -0.355 RESID 5 (K): C 180.659 180.659 178.925 1.734 RESID 5 (K): CA 59.831 59.831 58.227 1.604 RESID 5 (K): CB 33.106 33.106 32.014 1.091 RESID 5 (K): H 8.022 8.022 7.488 0.534 RESID 6 (G): N 107.678 107.678 108.387 -0.709 RESID 6 (G): C 174.426 174.426 175.491 -1.065 RESID 6 (G): CA 46.997 46.997 46.939 0.058 RESID 6 (G): H 8.587 8.587 8.719 -0.132 RESID 7 (K): N 124.439 124.439 121.340 3.099 RESID 7 (K): HA 2.232 2.232 2.679 -0.447 RESID 7 (K): C 177.774 177.774 177.740 0.034 RESID 7 (K): CA 59.470 59.470 58.525 0.945 RESID 7 (K): CB 32.288 32.288 31.905 0.383 RESID 7 (K): H 7.978 7.978 7.531 0.447 RESID 8 (K): N 117.447 117.447 120.049 -2.602 RESID 8 (K): HA 3.850 3.850 4.044 -0.194 RESID 8 (K): C 179.607 179.607 178.906 0.701 RESID 8 (K): CA 59.706 59.706 59.342 0.364 RESID 8 (K): CB 32.498 32.498 32.358 0.140 RESID 8 (K): H 6.903 6.903 7.320 -0.417 RESID 9 (I): N 119.415 119.415 118.471 0.944 RESID 9 (I): HA 3.480 3.480 3.905 -0.425 RESID 9 (I): C 177.247 177.247 178.398 -1.151 RESID 9 (I): CA 64.988 64.988 64.690 0.298 RESID 9 (I): CB 37.682 37.682 37.629 0.053 RESID 9 (I): H 7.492 7.492 8.238 -0.746 RESID 10 (F): N 121.305 121.305 121.620 -0.315 RESID 10 (F): HA 3.416 3.416 4.375 -0.959 RESID 10 (F): C 178.987 178.987 177.048 1.939 RESID 10 (F): CA 63.111 63.111 61.070 2.041 RESID 10 (F): CB 39.903 39.903 39.621 0.282 RESID 10 (F): H 8.371 8.371 7.614 0.757 RESID 11 (V): N 121.877 121.877 117.456 4.421 RESID 11 (V): HA 3.818 3.818 3.309 0.509 RESID 11 (V): C 177.919 177.919 176.684 1.235 RESID 11 (V): CA 66.838 66.838 65.241 1.597 RESID 11 (V): CB 32.371 32.371 31.169 1.202 RESID 11 (V): H 8.840 8.840 8.229 0.611 RESID 12 (Q): N 117.713 117.713 115.881 1.832 RESID 12 (Q): HA 4.107 4.107 4.212 -0.105 RESID 12 (Q): C 178.518 178.518 177.130 1.388 RESID 12 (Q): CA 58.951 58.951 56.830 2.121 RESID 12 (Q): CB 29.917 29.917 29.168 0.749 RESID 12 (Q): H 7.801 7.801 7.572 0.230 RESID 13 (K): N 112.840 112.840 119.050 -6.210 RESID 13 (K): HA 4.286 4.286 4.346 -0.060 RESID 13 (K): C 176.952 176.952 177.182 -0.230 RESID 13 (K): CA 56.950 56.950 58.262 -1.312 RESID 13 (K): CB 35.089 35.089 34.173 0.916 RESID 13 (K): H 8.435 8.435 7.734 0.701 RESID 14 (C): N 115.465 115.465 117.045 -1.580 RESID 14 (C): HA 4.420 4.420 4.618 -0.198 RESID 14 (C): C 178.611 178.611 176.362 2.249 RESID 14 (C): CA 55.043 55.043 58.900 -3.857 RESID 14 (C): CB 37.820 37.820 28.509 9.311 RESID 14 (C): H 8.059 8.059 7.516 0.543 RESID 15 (A): N 123.801 123.801 123.431 0.370 RESID 15 (A): HA 5.926 5.926 3.546 2.380 RESID 15 (A): C 178.892 178.892 178.920 -0.028 RESID 15 (A): CA 55.549 55.549 54.506 1.043 RESID 15 (A): CB 20.741 20.741 17.633 3.108 RESID 15 (A): H 8.081 8.081 7.777 0.304 RESID 16 (Q): N 117.766 117.766 115.895 1.871 RESID 16 (Q): HA 4.677 4.677 3.873 0.804 RESID 16 (Q): C 178.004 178.004 177.330 0.674 RESID 16 (Q): CA 59.499 59.499 58.474 1.026 RESID 16 (Q): CB 29.153 29.153 28.673 0.480 RESID 16 (Q): H 9.882 9.882 8.319 1.563 RESID 17 (C): N 114.749 114.749 115.127 -0.378 RESID 17 (C): HA 5.968 5.968 4.976 0.992 RESID 17 (C): C 175.926 175.926 173.141 2.785 RESID 17 (C): CA 58.348 58.348 56.774 1.574 RESID 17 (C): CB 36.453 36.453 27.208 9.245 RESID 17 (C): H 9.567 9.567 7.880 1.687 RESID 18 (X): N 119.043 119.043 9998.360 -9879.320 RESID 18 (X): C 177.337 177.337 9998.730 -9821.390 RESID 18 (X): CA 77.285 77.285 9999.010 -9921.720 RESID 18 (X): H 10.857 10.857 9998.130 -9987.270 RESID 19 (T): N 114.199 114.199 112.934 1.265 RESID 19 (T): HA 6.203 6.203 4.690 1.513 RESID 19 (T): C 176.450 176.450 175.038 1.412 RESID 19 (T): CA 61.172 61.172 62.353 -1.181 RESID 19 (T): CB 73.084 73.084 71.178 1.906 RESID 19 (T): H 10.573 10.573 8.918 1.655 RESID 20 (V): N 112.153 112.153 115.570 -3.417 RESID 20 (V): HA 4.974 4.974 3.674 1.300 RESID 20 (V): CA 62.595 62.595 63.446 -0.851 RESID 20 (V): CB 33.146 33.146 29.647 3.499 RESID 20 (V): H 8.850 8.850 8.296 0.554 RESID 21 (E): HA 4.623 4.623 5.149 -0.526 RESID 21 (E): C 178.385 178.385 176.706 1.679 RESID 21 (E): CA 57.443 57.443 53.104 4.339 RESID 21 (E): CB 30.716 30.716 32.662 -1.946 RESID 21 (E): H 9.468 9.468 7.782 1.686 RESID 22 (K): N 127.291 127.291 126.103 1.188 RESID 22 (K): HA 3.362 3.362 3.699 -0.337 RESID 22 (K): C 178.455 178.455 177.393 1.062 RESID 22 (K): CA 58.772 58.772 57.834 0.938 RESID 22 (K): CB 31.922 31.922 31.785 0.137 RESID 22 (K): H 9.046 9.046 8.627 0.419 RESID 23 (G): N 118.212 118.212 111.870 6.342 RESID 23 (G): C 175.300 175.300 174.418 0.882 RESID 23 (G): CA 45.495 45.495 45.293 0.202 RESID 23 (G): H 9.382 9.382 7.496 1.886 RESID 24 (G): N 108.270 108.270 108.392 -0.122 RESID 24 (G): C 173.098 173.098 173.265 -0.167 RESID 24 (G): CA 45.296 45.296 44.740 0.556 RESID 24 (G): H 8.248 8.248 8.334 -0.086 RESID 25 (K): N 119.305 119.305 120.660 -1.355 RESID 25 (K): HA 4.226 4.226 4.396 -0.170 RESID 25 (K): C 179.741 179.741 175.104 4.637 RESID 25 (K): CA 56.405 56.405 55.042 1.363 RESID 25 (K): CB 34.069 34.069 33.592 0.477 RESID 25 (K): H 8.771 8.771 8.325 0.446 RESID 26 (H): N 122.542 122.542 120.406 2.136 RESID 26 (H): HA 5.015 5.015 4.576 0.439 RESID 26 (H): C 176.472 176.472 174.947 1.525 RESID 26 (H): CA 56.321 56.321 55.960 0.361 RESID 26 (H): CB 31.291 31.291 30.062 1.229 RESID 26 (H): H 8.819 8.819 8.201 0.618 RESID 27 (K): N 126.438 126.438 123.875 2.563 RESID 27 (K): HA 4.640 4.640 4.648 -0.008 RESID 27 (K): CA 55.438 55.438 55.728 -0.290 RESID 27 (K): H 8.140 8.140 7.989 0.151 RESID 28 (T): HA 3.037 3.037 4.109 -1.072 RESID 28 (T): C 172.334 172.334 173.471 -1.137 RESID 28 (T): CA 66.405 66.405 63.512 2.893 RESID 28 (T): CB 69.165 69.165 67.865 1.300 RESID 28 (T): H 7.895 7.895 9.036 -1.141 RESID 29 (G): N 100.174 100.174 104.207 -4.033 RESID 29 (G): CA 37.770 37.770 43.837 -6.067 RESID 29 (G): H 6.934 6.934 7.719 -0.785 RESID 30 (P): HA 3.711 3.711 4.577 -0.866 RESID 30 (P): C 178.203 178.203 175.184 3.019 RESID 30 (P): CA 60.233 60.233 61.379 -1.146 RESID 30 (P): CB 29.826 29.826 33.579 -3.753 RESID 31 (N): N 127.641 127.641 118.405 9.236 RESID 31 (N): HA 5.911 5.911 4.594 1.317 RESID 31 (N): C 177.382 177.382 176.188 1.194 RESID 31 (N): CA 56.396 56.396 52.605 3.791 RESID 31 (N): CB 41.700 41.700 39.217 2.483 RESID 31 (N): H 11.549 11.549 8.094 3.455 RESID 32 (L): N 122.593 122.593 123.448 -0.855 RESID 32 (L): HA 4.966 4.966 4.213 0.753 RESID 32 (L): C 175.707 175.707 176.240 -0.533 RESID 32 (L): CA 54.644 54.644 53.357 1.287 RESID 32 (L): CB 44.788 44.788 39.933 4.855 RESID 32 (L): H 9.534 9.534 8.528 1.006 RESID 33 (H): N 120.713 120.713 120.193 0.520 RESID 33 (H): C 178.262 178.262 176.594 1.668 RESID 33 (H): CA 61.802 61.802 57.077 4.725 RESID 33 (H): H 8.070 8.070 7.188 0.882 RESID 34 (G): N 115.406 115.406 113.507 1.899 RESID 34 (G): C 174.580 174.580 174.720 -0.140 RESID 34 (G): CA 46.358 46.358 45.973 0.385 RESID 34 (G): H 8.969 8.969 8.511 0.458 RESID 35 (L): N 117.613 117.613 120.778 -3.165 RESID 35 (L): HA 3.593 3.593 4.325 -0.732 RESID 35 (L): C 177.238 177.238 177.331 -0.093 RESID 35 (L): CA 58.403 58.403 57.584 0.819 RESID 35 (L): CB 44.635 44.635 42.276 2.359 RESID 35 (L): H 7.114 7.114 7.850 -0.736 RESID 36 (F): N 112.666 112.666 116.165 -3.499 RESID 36 (F): HA 3.751 3.751 4.469 -0.718 RESID 36 (F): C 177.954 177.954 176.631 1.323 RESID 36 (F): CA 60.461 60.461 59.944 0.517 RESID 36 (F): CB 37.505 37.505 37.069 0.436 RESID 36 (F): H 8.604 8.604 8.265 0.339 RESID 37 (G): N 111.885 111.885 112.300 -0.415 RESID 37 (G): C 173.567 173.567 173.990 -0.423 RESID 37 (G): CA 45.263 45.263 44.667 0.596 RESID 37 (G): H 9.282 9.282 8.713 0.569 RESID 38 (R): N 124.259 124.259 122.071 2.188 RESID 38 (R): HA 4.618 4.618 4.319 0.299 RESID 38 (R): C 175.127 175.127 175.517 -0.390 RESID 38 (R): CA 55.524 55.524 55.563 -0.039 RESID 38 (R): CB 33.658 33.658 31.358 2.300 RESID 38 (R): H 8.166 8.166 8.308 -0.142 RESID 39 (K): N 121.624 121.624 120.926 0.698 RESID 39 (K): HA 4.875 4.875 3.746 1.129 RESID 39 (K): C 177.594 177.594 176.117 1.477 RESID 39 (K): CA 55.876 55.876 55.451 0.425 RESID 39 (K): CB 33.873 33.873 33.240 0.632 RESID 39 (K): H 8.066 8.066 8.099 -0.033 RESID 40 (T): N 109.499 109.499 111.541 -2.042 RESID 40 (T): HA 4.139 4.139 4.132 0.007 RESID 40 (T): C 176.908 176.908 175.010 1.898 RESID 40 (T): CA 61.858 61.858 62.808 -0.950 RESID 40 (T): CB 69.194 69.194 69.162 0.032 RESID 40 (T): H 7.543 7.543 7.570 -0.027 RESID 41 (G): N 109.984 109.984 111.279 -1.295 RESID 41 (G): C 174.930 174.930 174.406 0.524 RESID 41 (G): CA 46.206 46.206 45.177 1.029 RESID 41 (G): H 9.139 9.139 8.882 0.257 RESID 42 (Q): N 113.478 113.478 116.503 -3.025 RESID 42 (Q): HA 4.401 4.401 4.366 0.035 RESID 42 (Q): C 175.969 175.969 175.462 0.507 RESID 42 (Q): CA 54.940 54.940 55.338 -0.398 RESID 42 (Q): CB 30.233 30.233 29.876 0.357 RESID 42 (Q): H 7.683 7.683 8.263 -0.580 RESID 43 (A): N 125.988 125.988 125.773 0.215 RESID 43 (A): HA 4.756 4.756 4.705 0.051 RESID 43 (A): CA 51.910 51.910 50.704 1.206 RESID 43 (A): CB 19.032 19.032 19.042 -0.010 RESID 43 (A): H 8.037 8.037 8.433 -0.396 RESID 45 (G): C 172.874 172.874 172.733 0.141 RESID 45 (G): CA 46.173 46.173 45.015 1.158 RESID 45 (G): H 8.898 8.898 8.189 0.709 RESID 46 (F): N 120.026 120.026 119.100 0.926 RESID 46 (F): HA 3.640 3.640 4.733 -1.093 RESID 46 (F): C 173.430 173.430 173.929 -0.499 RESID 46 (F): CA 56.857 56.857 56.846 0.011 RESID 46 (F): CB 40.298 40.298 42.493 -2.195 RESID 46 (F): H 6.831 6.831 7.377 -0.545 RESID 47 (T): N 124.028 124.028 121.475 2.553 RESID 47 (T): HA 3.745 3.745 4.228 -0.483 RESID 47 (T): C 171.710 171.710 173.759 -2.049 RESID 47 (T): CA 61.398 61.398 62.248 -0.850 RESID 47 (T): CB 67.744 67.744 67.702 0.042 RESID 47 (T): H 6.703 6.703 7.333 -0.630 RESID 48 (Y): N 127.004 127.004 126.723 0.281 RESID 48 (Y): HA 4.079 4.079 4.477 -0.398 RESID 48 (Y): C 178.877 178.877 176.621 2.256 RESID 48 (Y): CA 57.975 57.975 59.797 -1.822 RESID 48 (Y): CB 41.924 41.924 39.216 2.708 RESID 48 (Y): H 7.958 7.958 7.903 0.055 RESID 49 (T): N 112.939 112.939 111.072 1.867 RESID 49 (T): HA 4.134 4.134 4.464 -0.330 RESID 49 (T): C 176.431 176.431 175.257 1.174 RESID 49 (T): CA 62.520 62.520 60.768 1.752 RESID 49 (T): CB 71.711 71.711 71.758 -0.047 RESID 49 (T): H 9.604 9.604 8.551 1.053 RESID 50 (D): N 123.168 123.168 122.598 0.570 RESID 50 (D): HA 4.220 4.220 4.298 -0.078 RESID 50 (D): C 178.458 178.458 177.462 0.996 RESID 50 (D): CA 57.728 57.728 58.026 -0.298 RESID 50 (D): CB 39.986 39.986 40.769 -0.783 RESID 50 (D): H 8.830 8.830 9.013 -0.183 RESID 51 (A): N 120.162 120.162 120.655 -0.493 RESID 51 (A): HA 4.155 4.155 4.104 0.051 RESID 51 (A): C 180.119 180.119 179.149 0.970 RESID 51 (A): CA 55.626 55.626 54.706 0.920 RESID 51 (A): CB 19.406 19.406 18.664 0.742 RESID 51 (A): H 8.043 8.043 8.376 -0.333 RESID 52 (N): N 117.588 117.588 115.498 2.090 RESID 52 (N): HA 4.661 4.661 4.697 -0.036 RESID 52 (N): C 179.386 179.386 177.825 1.561 RESID 52 (N): CA 55.377 55.377 55.020 0.357 RESID 52 (N): CB 40.692 40.692 38.939 1.753 RESID 52 (N): H 8.548 8.548 7.696 0.852 RESID 53 (K): N 121.697 121.697 120.505 1.192 RESID 53 (K): HA 3.723 3.723 4.145 -0.422 RESID 53 (K): C 177.884 177.884 177.152 0.732 RESID 53 (K): CA 59.869 59.869 58.532 1.337 RESID 53 (K): CB 32.737 32.737 32.212 0.524 RESID 53 (K): H 8.617 8.617 8.311 0.306 RESID 54 (N): N 113.128 113.128 117.383 -4.255 RESID 54 (N): HA 4.715 4.715 4.501 0.214 RESID 54 (N): C 176.487 176.487 175.414 1.073 RESID 54 (N): CA 53.587 53.587 54.220 -0.633 RESID 54 (N): CB 39.383 39.383 38.573 0.810 RESID 54 (N): H 8.155 8.155 7.810 0.345 RESID 55 (K): N 121.902 121.902 117.205 4.697 RESID 55 (K): HA 4.247 4.247 3.814 0.433 RESID 55 (K): C 178.095 178.095 177.011 1.084 RESID 55 (K): CA 58.631 58.631 56.634 1.997 RESID 55 (K): CB 30.548 30.548 29.893 0.655 RESID 55 (K): H 6.992 6.992 7.393 -0.401 RESID 56 (G): N 103.464 103.464 107.009 -3.545 RESID 56 (G): C 174.871 174.871 173.746 1.125 RESID 56 (G): CA 47.054 47.054 46.075 0.979 RESID 56 (G): H 7.814 7.814 8.369 -0.555 RESID 57 (I): N 111.554 111.554 114.812 -3.258 RESID 57 (I): HA 4.463 4.463 4.448 0.015 RESID 57 (I): C 174.390 174.390 173.701 0.689 RESID 57 (I): CA 58.054 58.054 59.317 -1.263 RESID 57 (I): CB 41.305 41.305 40.682 0.623 RESID 57 (I): H 6.520 6.520 7.184 -0.664 RESID 58 (T): N 116.798 116.798 116.507 0.291 RESID 58 (T): HA 4.123 4.123 4.217 -0.094 RESID 58 (T): C 175.074 175.074 174.340 0.734 RESID 58 (T): CA 62.197 62.197 61.544 0.653 RESID 58 (T): CB 70.074 70.074 69.685 0.389 RESID 58 (T): H 8.234 8.234 8.201 0.033 RESID 59 (W): N 129.587 129.587 126.369 3.218 RESID 59 (W): HA 4.654 4.654 4.350 0.304 RESID 59 (W): C 174.014 174.014 176.041 -2.027 RESID 59 (W): CA 57.586 57.586 56.669 0.917 RESID 59 (W): CB 30.013 30.013 28.652 1.361 RESID 59 (W): H 8.719 8.719 8.073 0.646 RESID 60 (K): N 120.541 120.541 122.058 -1.517 RESID 60 (K): HA 4.267 4.267 4.666 -0.399 RESID 60 (K): C 174.984 174.984 176.819 -1.835 RESID 60 (K): CA 55.062 55.062 55.151 -0.089 RESID 60 (K): CB 34.414 34.414 35.436 -1.022 RESID 60 (K): H 7.963 7.963 8.710 -0.747 RESID 61 (E): N 123.394 123.394 121.238 2.156 RESID 61 (E): HA 3.605 3.605 4.259 -0.654 RESID 61 (E): C 178.295 178.295 178.111 0.184 RESID 61 (E): CA 63.716 63.716 60.449 3.268 RESID 61 (E): CB 28.912 28.912 29.636 -0.724 RESID 61 (E): H 10.495 10.495 8.982 1.513 RESID 62 (E): N 114.897 114.897 117.190 -2.293 RESID 62 (E): HA 3.923 3.923 4.190 -0.267 RESID 62 (E): C 179.891 179.891 178.611 1.280 RESID 62 (E): CA 61.030 61.030 59.450 1.580 RESID 62 (E): CB 29.784 29.784 28.758 1.026 RESID 62 (E): H 9.539 9.539 8.619 0.920 RESID 63 (T): N 108.917 108.917 113.045 -4.128 RESID 63 (T): HA 4.334 4.334 4.192 0.142 RESID 63 (T): C 177.676 177.676 176.216 1.460 RESID 63 (T): CA 63.270 63.270 65.249 -1.980 RESID 63 (T): CB 69.394 69.394 68.104 1.290 RESID 63 (T): H 7.020 7.020 8.271 -1.251 RESID 64 (L): N 122.453 122.453 121.818 0.635 RESID 64 (L): HA 3.795 3.795 3.958 -0.163 RESID 64 (L): C 178.677 178.677 178.729 -0.052 RESID 64 (L): CA 58.403 58.403 57.084 1.319 RESID 64 (L): CB 42.505 42.505 41.675 0.830 RESID 64 (L): H 8.486 8.486 7.460 1.026 RESID 65 (M): N 118.821 118.821 118.859 -0.038 RESID 65 (M): HA 3.612 3.612 3.965 -0.353 RESID 65 (M): C 177.829 177.829 178.994 -1.165 RESID 65 (M): CA 58.337 58.337 59.687 -1.350 RESID 65 (M): CB 32.070 32.070 32.176 -0.106 RESID 65 (M): H 8.201 8.201 7.596 0.605 RESID 66 (E): N 118.013 118.013 118.465 -0.452 RESID 66 (E): HA 4.329 4.329 4.155 0.174 RESID 66 (E): C 177.843 177.843 178.748 -0.905 RESID 66 (E): CA 58.500 58.500 59.108 -0.608 RESID 66 (E): CB 31.176 31.176 29.046 2.130 RESID 66 (E): H 6.614 6.614 7.956 -1.342 RESID 67 (Y): N 121.476 121.476 120.304 1.172 RESID 67 (Y): HA 3.958 3.958 4.098 -0.140 RESID 67 (Y): C 177.174 177.174 177.384 -0.210 RESID 67 (Y): CA 60.431 60.431 60.541 -0.110 RESID 67 (Y): CB 40.597 40.597 38.343 2.255 RESID 67 (Y): H 8.055 8.055 7.138 0.917 RESID 68 (L): N 111.349 111.349 118.668 -7.319 RESID 68 (L): HA 2.573 2.573 3.870 -1.297 RESID 68 (L): C 176.974 176.974 178.443 -1.469 RESID 68 (L): CA 55.952 55.952 56.742 -0.790 RESID 68 (L): CB 29.589 29.589 41.903 -12.314 RESID 68 (L): H 8.057 8.057 8.434 -0.377 RESID 69 (E): N 119.386 119.386 117.821 1.565 RESID 69 (E): HA 3.823 3.823 4.353 -0.530 RESID 69 (E): C 176.671 176.671 176.684 -0.013 RESID 69 (E): CA 58.972 58.972 58.109 0.863 RESID 69 (E): CB 29.991 29.991 30.276 -0.285 RESID 69 (E): H 6.780 6.780 7.949 -1.169 RESID 70 (N): N 105.939 105.939 116.320 -10.381 RESID 70 (N): HA 4.335 4.335 4.902 -0.567 RESID 70 (N): CA 52.079 52.079 52.000 0.079 RESID 70 (N): CB 38.200 38.200 38.876 -0.676 RESID 70 (N): H 6.648 6.648 7.284 -0.636 RESID 71 (P): HA 5.411 5.411 3.219 2.192 RESID 71 (P): C 178.905 178.905 178.111 0.794 RESID 71 (P): CA 68.134 68.134 64.972 3.162 RESID 71 (P): CB 34.099 34.099 31.624 2.475 RESID 72 (K): N 115.879 115.879 116.908 -1.029 RESID 72 (K): HA 5.203 5.203 3.994 1.209 RESID 72 (K): C 178.668 178.668 178.442 0.226 RESID 72 (K): CA 59.533 59.533 59.858 -0.326 RESID 72 (K): CB 33.194 33.194 32.113 1.081 RESID 72 (K): H 9.396 9.396 8.390 1.006 RESID 73 (K): N 119.836 119.836 118.126 1.710 RESID 73 (K): HA 4.453 4.453 4.076 0.377 RESID 73 (K): C 179.369 179.369 178.899 0.470 RESID 73 (K): CA 58.516 58.516 58.760 -0.244 RESID 73 (K): CB 33.855 33.855 32.075 1.780 RESID 73 (K): H 7.781 7.781 7.618 0.163 RESID 74 (Y): N 120.782 120.782 119.300 1.482 RESID 74 (Y): HA 4.732 4.732 4.316 0.416 RESID 74 (Y): C 176.660 176.660 176.324 0.336 RESID 74 (Y): CA 62.128 62.128 61.326 0.802 RESID 74 (Y): CB 40.920 40.920 39.775 1.145 RESID 74 (Y): H 8.096 8.096 7.730 0.366 RESID 75 (I): N 115.452 115.452 117.598 -2.146 RESID 75 (I): CA 60.018 60.018 58.876 1.143 RESID 75 (I): H 9.422 9.422 7.666 1.756 RESID 76 (P): HA 5.179 5.179 4.351 0.828 RESID 76 (P): C 179.422 179.422 177.740 1.682 RESID 76 (P): CA 64.964 64.964 64.311 0.653 RESID 76 (P): CB 31.841 31.841 32.066 -0.225 RESID 77 (G): N 111.897 111.897 112.375 -0.478 RESID 77 (G): C 176.491 176.491 174.663 1.828 RESID 77 (G): CA 45.161 45.161 44.979 0.182 RESID 77 (G): H 9.324 9.324 8.405 0.919 RESID 78 (T): N 115.453 115.453 116.359 -0.906 RESID 78 (T): HA 5.253 5.253 4.326 0.927 RESID 78 (T): C 173.519 173.519 174.703 -1.184 RESID 78 (T): CA 62.269 62.269 61.846 0.423 RESID 78 (T): CB 71.000 71.000 69.814 1.185 RESID 78 (T): H 8.977 8.977 7.852 1.125 RESID 79 (K): N 124.047 124.047 127.665 -3.618 RESID 79 (K): HA 4.906 4.906 4.440 0.466 RESID 79 (K): C 175.167 175.167 175.258 -0.091 RESID 79 (K): CA 55.692 55.692 55.772 -0.080 RESID 79 (K): CB 32.367 32.367 31.724 0.643 RESID 79 (K): H 8.233 8.233 8.814 -0.581 RESID 80 (M): N 123.146 123.146 122.439 0.707 RESID 80 (M): HA 2.801 2.801 4.570 -1.769 RESID 80 (M): C 175.469 175.469 173.946 1.523 RESID 80 (M): CA 64.697 64.697 54.986 9.711 RESID 80 (M): CB 33.818 33.818 34.275 -0.457 RESID 80 (M): H 9.208 9.208 8.008 1.200 RESID 81 (I): N 135.607 135.607 123.587 12.020 RESID 81 (I): HA 5.050 5.050 4.447 0.603 RESID 81 (I): C 175.576 175.576 174.722 0.854 RESID 81 (I): CA 61.361 61.361 61.800 -0.438 RESID 81 (I): CB 35.892 35.892 38.992 -3.100 RESID 81 (I): H 8.516 8.516 8.393 0.123 RESID 82 (F): N 126.603 126.603 128.685 -2.082 RESID 82 (F): HA 3.520 3.520 4.615 -1.095 RESID 82 (F): CA 59.849 59.849 58.785 1.064 RESID 82 (F): CB 44.420 44.420 40.178 4.242 RESID 82 (F): H 8.928 8.928 8.824 0.104 RESID 83 (A): CB 40.141 40.141 19.783 20.358 RESID 84 (G): N 100.443 100.443 109.608 -9.165 RESID 84 (G): C 172.206 172.206 173.419 -1.213 RESID 84 (G): CA 43.506 43.506 44.312 -0.806 RESID 84 (G): H 4.719 4.719 8.332 -3.613 RESID 85 (I): N 121.145 121.145 118.895 2.250 RESID 85 (I): HA 3.841 3.841 4.211 -0.370 RESID 85 (I): C 175.135 175.135 175.804 -0.669 RESID 85 (I): CA 59.341 59.341 60.862 -1.521 RESID 85 (I): CB 39.221 39.221 41.320 -2.099 RESID 85 (I): H 7.972 7.972 7.585 0.387 RESID 86 (K): N 127.686 127.686 124.883 2.803 RESID 86 (K): HA 3.935 3.935 4.445 -0.510 RESID 86 (K): C 178.878 178.878 176.897 1.981 RESID 86 (K): CA 58.742 58.742 56.712 2.030 RESID 86 (K): CB 32.805 32.805 33.556 -0.751 RESID 86 (K): H 8.407 8.407 8.485 -0.078 RESID 87 (K): N 120.624 120.624 120.444 0.180 RESID 87 (K): HA 4.125 4.125 4.507 -0.382 RESID 87 (K): CA 57.666 57.666 54.891 2.776 RESID 87 (K): H 8.192 8.192 8.218 -0.026 RESID 88 (K): N 129.496 129.496 123.664 5.832 RESID 88 (K): HA 3.470 3.470 4.001 -0.531 RESID 88 (K): C 178.422 178.422 178.103 0.319 RESID 88 (K): CA 60.893 60.893 60.806 0.087 RESID 88 (K): CB 32.773 32.773 32.166 0.607 RESID 88 (K): H 8.953 8.953 8.932 0.021 RESID 89 (T): N 110.431 110.431 110.755 -0.324 RESID 89 (T): HA 3.886 3.886 4.103 -0.217 RESID 89 (T): C 176.160 176.160 176.762 -0.602 RESID 89 (T): CA 65.219 65.219 65.141 0.078 RESID 89 (T): CB 68.202 68.202 68.315 -0.113 RESID 89 (T): H 8.168 8.168 8.257 -0.089 RESID 90 (E): N 119.164 119.164 122.414 -3.250 RESID 90 (E): HA 3.942 3.942 4.012 -0.070 RESID 90 (E): C 178.756 178.756 178.897 -0.141 RESID 90 (E): CA 58.680 58.680 60.188 -1.508 RESID 90 (E): CB 30.317 30.317 29.503 0.814 RESID 90 (E): H 6.051 6.051 8.481 -2.430 RESID 91 (R): N 117.465 117.465 116.973 0.492 RESID 91 (R): HA 3.179 3.179 4.103 -0.924 RESID 91 (R): C 177.637 177.637 178.436 -0.799 RESID 91 (R): CA 61.720 61.720 59.206 2.514 RESID 91 (R): CB 31.311 31.311 29.894 1.417 RESID 91 (R): H 7.096 7.096 7.482 -0.386 RESID 92 (E): N 118.048 118.048 120.880 -2.832 RESID 92 (E): HA 3.533 3.533 4.083 -0.550 RESID 92 (E): C 180.174 180.174 178.388 1.786 RESID 92 (E): CA 59.783 59.783 59.838 -0.055 RESID 92 (E): CB 29.837 29.837 29.481 0.356 RESID 92 (E): H 8.252 8.252 8.687 -0.435 RESID 93 (D): N 123.093 123.093 120.169 2.924 RESID 93 (D): HA 4.454 4.454 4.468 -0.014 RESID 93 (D): C 177.791 177.791 178.697 -0.906 RESID 93 (D): CA 58.371 58.371 57.218 1.153 RESID 93 (D): CB 39.567 39.567 40.404 -0.837 RESID 93 (D): H 8.177 8.177 8.478 -0.301 RESID 94 (L): N 121.052 121.052 121.342 -0.290 RESID 94 (L): HA 3.772 3.772 4.206 -0.434 RESID 94 (L): C 178.413 178.413 178.596 -0.183 RESID 94 (L): CA 58.472 58.472 57.945 0.527 RESID 94 (L): CB 41.515 41.515 41.988 -0.473 RESID 94 (L): H 7.942 7.942 7.833 0.109 RESID 95 (I): N 119.807 119.807 119.261 0.546 RESID 95 (I): HA 3.070 3.070 3.781 -0.711 RESID 95 (I): C 176.377 176.377 177.542 -1.165 RESID 95 (I): CA 66.087 66.087 65.557 0.530 RESID 95 (I): CB 37.798 37.798 37.635 0.163 RESID 95 (I): H 8.388 8.388 8.380 0.008 RESID 96 (A): N 123.152 123.152 123.794 -0.642 RESID 96 (A): HA 3.891 3.891 3.945 -0.054 RESID 96 (A): C 180.944 180.944 179.079 1.865 RESID 96 (A): CA 55.411 55.411 55.041 0.370 RESID 96 (A): CB 17.600 17.600 18.322 -0.722 RESID 96 (A): H 7.768 7.768 8.297 -0.529 RESID 97 (Y): N 118.271 118.271 119.779 -1.508 RESID 97 (Y): HA 4.124 4.124 4.148 -0.024 RESID 97 (Y): C 176.502 176.502 177.379 -0.877 RESID 97 (Y): CA 62.043 62.043 61.269 0.774 RESID 97 (Y): CB 37.649 37.649 38.800 -1.151 RESID 97 (Y): H 7.909 7.909 7.922 -0.013 RESID 98 (L): N 119.198 119.198 120.205 -1.007 RESID 98 (L): HA 3.317 3.317 3.519 -0.202 RESID 98 (L): C 179.347 179.347 179.080 0.267 RESID 98 (L): CA 57.975 57.975 58.264 -0.289 RESID 98 (L): CB 42.100 42.100 41.624 0.476 RESID 98 (L): H 8.706 8.706 8.517 0.189 RESID 99 (K): N 124.160 124.160 118.990 5.170 RESID 99 (K): HA 2.469 2.469 3.504 -1.035 RESID 99 (K): C 177.135 177.135 178.793 -1.658 RESID 99 (K): CA 59.569 59.569 59.265 0.304 RESID 99 (K): CB 32.273 32.273 32.072 0.201 RESID 99 (K): H 8.801 8.801 8.192 0.609 RESID 100 (K): N 117.416 117.416 117.097 0.319 RESID 100 (K): HA 4.058 4.058 4.091 -0.033 RESID 100 (K): C 178.925 178.925 178.229 0.696 RESID 100 (K): CA 58.206 58.206 58.240 -0.034 RESID 100 (K): CB 33.716 33.716 32.025 1.691 RESID 100 (K): H 6.728 6.728 7.415 -0.687 RESID 101 (A): N 119.942 119.942 121.715 -1.773 RESID 101 (A): HA 4.017 4.017 4.271 -0.254 RESID 101 (A): C 180.023 180.023 179.012 1.011 RESID 101 (A): CA 55.191 55.191 54.287 0.904 RESID 101 (A): CB 19.281 19.281 17.700 1.581 RESID 101 (A): H 8.600 8.600 7.970 0.630 RESID 102 (T): N 102.435 102.435 110.126 -7.691 RESID 102 (T): HA 4.580 4.580 4.338 0.242 RESID 102 (T): C 173.419 173.419 175.449 -2.030 RESID 102 (T): CA 62.434 62.434 63.693 -1.259 RESID 102 (T): CB 69.700 69.700 68.957 0.743 RESID 102 (T): H 7.874 7.874 8.027 -0.153 RESID 103 (N): N 119.206 119.206 117.050 2.156 RESID 103 (N): HA 4.922 4.922 4.764 0.158 RESID 103 (N): C 174.247 174.247 174.685 -0.438 RESID 103 (N): CA 53.053 53.053 53.983 -0.930 RESID 103 (N): CB 42.095 42.095 39.729 2.366 RESID 103 (N): H 7.110 7.110 8.297 -1.187 N HA C CA CB H RESID 3 (V): 0.686 -0.347 0.929 0.854 0.414 0.735 RESID 4 (E): 1.743 -0.087 2.034 -0.360 1.166 -0.749 RESID 5 (K): 1.052 -0.355 1.734 1.604 1.091 0.534 RESID 6 (G): -0.709 ----- -1.065 0.058 ----- -0.132 RESID 7 (K): 3.099 -0.447 0.034 0.945 0.383 0.447 RESID 8 (K): -2.602 -0.194 0.701 0.364 0.140 -0.417 RESID 9 (I): 0.944 -0.425 -1.151 0.298 0.053 -0.746 RESID 10 (F): -0.315 -0.959 1.939 2.041 0.282 0.757 RESID 11 (V): 4.421 0.509 1.235 1.597 1.202 0.611 RESID 12 (Q): 1.832 -0.105 1.388 2.121 0.749 0.230 RESID 13 (K): -6.210 -0.060 -0.230 -1.312 0.916 0.701 RESID 14 (C): -1.580 -0.198 2.249 -3.857 9.311 0.543 RESID 15 (A): 0.370 2.380 -0.028 1.043 3.108 0.304 RESID 16 (Q): 1.871 0.804 0.674 1.026 0.480 1.563 RESID 17 (C): -0.378 0.992 2.785 1.574 9.245 1.687 RESID 18 (X): -9879.320 ----- -9821.390 -9921.720 ----- -9987.270 RESID 19 (T): 1.265 1.513 1.412 -1.181 1.906 1.655 RESID 20 (V): -3.417 1.300 ----- -0.851 3.499 0.554 RESID 21 (E): ----- -0.526 1.679 4.339 -1.946 1.686 RESID 22 (K): 1.188 -0.337 1.062 0.938 0.137 0.419 RESID 23 (G): 6.342 ----- 0.882 0.202 ----- 1.886 RESID 24 (G): -0.122 ----- -0.167 0.556 ----- -0.086 RESID 25 (K): -1.355 -0.170 4.637 1.363 0.477 0.446 RESID 26 (H): 2.136 0.439 1.525 0.361 1.229 0.618 RESID 27 (K): 2.563 -0.008 ----- -0.290 ----- 0.151 RESID 28 (T): ----- -1.072 -1.137 2.893 1.300 -1.141 RESID 29 (G): -4.033 ----- ----- -6.067 ----- -0.785 RESID 30 (P): ----- -0.866 3.019 -1.146 -3.753 ----- RESID 31 (N): 9.236 1.317 1.194 3.791 2.483 3.455 RESID 32 (L): -0.855 0.753 -0.533 1.287 4.855 1.006 RESID 33 (H): 0.520 ----- 1.668 4.725 ----- 0.882 RESID 34 (G): 1.899 ----- -0.140 0.385 ----- 0.458 RESID 35 (L): -3.165 -0.732 -0.093 0.819 2.359 -0.736 RESID 36 (F): -3.499 -0.718 1.323 0.517 0.436 0.339 RESID 37 (G): -0.415 ----- -0.423 0.596 ----- 0.569 RESID 38 (R): 2.188 0.299 -0.390 -0.039 2.300 -0.142 RESID 39 (K): 0.698 1.129 1.477 0.425 0.632 -0.033 RESID 40 (T): -2.042 0.007 1.898 -0.950 0.032 -0.027 RESID 41 (G): -1.295 ----- 0.524 1.029 ----- 0.257 RESID 42 (Q): -3.025 0.035 0.507 -0.398 0.357 -0.580 RESID 43 (A): 0.215 0.051 ----- 1.206 -0.010 -0.396 RESID 45 (G): ----- ----- 0.141 1.158 ----- 0.709 RESID 46 (F): 0.926 -1.093 -0.499 0.011 -2.195 -0.545 RESID 47 (T): 2.553 -0.483 -2.049 -0.850 0.042 -0.630 RESID 48 (Y): 0.281 -0.398 2.256 -1.822 2.708 0.055 RESID 49 (T): 1.867 -0.330 1.174 1.752 -0.047 1.053 RESID 50 (D): 0.570 -0.078 0.996 -0.298 -0.783 -0.183 RESID 51 (A): -0.493 0.051 0.970 0.920 0.742 -0.333 RESID 52 (N): 2.090 -0.036 1.561 0.357 1.753 0.852 RESID 53 (K): 1.192 -0.422 0.732 1.337 0.524 0.306 RESID 54 (N): -4.255 0.214 1.073 -0.633 0.810 0.345 RESID 55 (K): 4.697 0.433 1.084 1.997 0.655 -0.401 RESID 56 (G): -3.545 ----- 1.125 0.979 ----- -0.555 RESID 57 (I): -3.258 0.015 0.689 -1.263 0.623 -0.664 RESID 58 (T): 0.291 -0.094 0.734 0.653 0.389 0.033 RESID 59 (W): 3.218 0.304 -2.027 0.917 1.361 0.646 RESID 60 (K): -1.517 -0.399 -1.835 -0.089 -1.022 -0.747 RESID 61 (E): 2.156 -0.654 0.184 3.268 -0.724 1.513 RESID 62 (E): -2.293 -0.267 1.280 1.580 1.026 0.920 RESID 63 (T): -4.128 0.142 1.460 -1.980 1.290 -1.251 RESID 64 (L): 0.635 -0.163 -0.052 1.319 0.830 1.026 RESID 65 (M): -0.038 -0.353 -1.165 -1.350 -0.106 0.605 RESID 66 (E): -0.452 0.174 -0.905 -0.608 2.130 -1.342 RESID 67 (Y): 1.172 -0.140 -0.210 -0.110 2.255 0.917 RESID 68 (L): -7.319 -1.297 -1.469 -0.790 -12.314 -0.377 RESID 69 (E): 1.565 -0.530 -0.013 0.863 -0.285 -1.169 RESID 70 (N): -10.381 -0.567 ----- 0.079 -0.676 -0.636 RESID 71 (P): ----- 2.192 0.794 3.162 2.475 ----- RESID 72 (K): -1.029 1.209 0.226 -0.326 1.081 1.006 RESID 73 (K): 1.710 0.377 0.470 -0.244 1.780 0.163 RESID 74 (Y): 1.482 0.416 0.336 0.802 1.145 0.366 RESID 75 (I): -2.146 ----- ----- 1.143 ----- 1.756 RESID 76 (P): ----- 0.828 1.682 0.653 -0.225 ----- RESID 77 (G): -0.478 ----- 1.828 0.182 ----- 0.919 RESID 78 (T): -0.906 0.927 -1.184 0.423 1.185 1.125 RESID 79 (K): -3.618 0.466 -0.091 -0.080 0.643 -0.581 RESID 80 (M): 0.707 -1.769 1.523 9.711 -0.457 1.200 RESID 81 (I): 12.020 0.603 0.854 -0.438 -3.100 0.123 RESID 82 (F): -2.082 -1.095 ----- 1.064 4.242 0.104 RESID 83 (A): ----- ----- ----- ----- 20.358 ----- RESID 84 (G): -9.165 ----- -1.213 -0.806 ----- -3.613 RESID 85 (I): 2.250 -0.370 -0.669 -1.521 -2.099 0.387 RESID 86 (K): 2.803 -0.510 1.981 2.030 -0.751 -0.078 RESID 87 (K): 0.180 -0.382 ----- 2.776 ----- -0.026 RESID 88 (K): 5.832 -0.531 0.319 0.087 0.607 0.021 RESID 89 (T): -0.324 -0.217 -0.602 0.078 -0.113 -0.089 RESID 90 (E): -3.250 -0.070 -0.141 -1.508 0.814 -2.430 RESID 91 (R): 0.492 -0.924 -0.799 2.514 1.417 -0.386 RESID 92 (E): -2.832 -0.550 1.786 -0.055 0.356 -0.435 RESID 93 (D): 2.924 -0.014 -0.906 1.153 -0.837 -0.301 RESID 94 (L): -0.290 -0.434 -0.183 0.527 -0.473 0.109 RESID 95 (I): 0.546 -0.711 -1.165 0.530 0.163 0.008 RESID 96 (A): -0.642 -0.054 1.865 0.370 -0.722 -0.529 RESID 97 (Y): -1.508 -0.024 -0.877 0.774 -1.151 -0.013 RESID 98 (L): -1.007 -0.202 0.267 -0.289 0.476 0.189 RESID 99 (K): 5.170 -1.035 -1.658 0.304 0.201 0.609 RESID 100 (K): 0.319 -0.033 0.696 -0.034 1.691 -0.687 RESID 101 (A): -1.773 -0.254 1.011 0.904 1.581 0.630 RESID 102 (T): -7.691 0.242 -2.030 -1.259 0.743 -0.153 RESID 103 (N): 2.156 0.158 -0.438 -0.930 2.366 -1.187 DATA CS_STAT_INFO N RMS: 1018.979 ppm Count: 94 Average Difference: 105.136 +/- 1018.975 ppm DATA CS_STAT_INFO HA RMS: 0.695 ppm Count: 108 Average Difference: 0.064 +/- 0.695 ppm DATA CS_STAT_INFO C RMS: 1023.952 ppm Count: 92 Average Difference: 106.302 +/- 1024.000 ppm DATA CS_STAT_INFO CA RMS: 992.174 ppm Count: 100 Average Difference: 98.708 +/- 992.225 ppm DATA CS_STAT_INFO CB RMS: 3.321 ppm Count: 85 Average Difference: -0.936 +/- 3.205 ppm DATA CS_STAT_INFO HN RMS: 1014.054 ppm Count: 97 Average Difference: 102.800 +/- 1014.071 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 120.733 4.594 RESID 2 (D): HA 4.746 4.746 4.886 -0.140 RESID 2 (D): C 176.061 176.061 175.746 0.315 RESID 2 (D): CA 53.144 53.144 53.790 -0.646 RESID 2 (D): CB 42.761 42.761 42.907 -0.146 RESID 2 (D): H 9.430 9.430 7.670 1.760 RESID 3 (V): N 124.442 124.442 124.641 -0.199 RESID 3 (V): HA 3.447 3.447 3.866 -0.419 RESID 3 (V): C 177.705 177.705 176.800 0.905 RESID 3 (V): CA 66.460 66.460 64.987 1.473 RESID 3 (V): CB 32.669 32.669 32.310 0.359 RESID 3 (V): H 8.549 8.549 8.650 -0.101 RESID 4 (E): N 120.767 120.767 120.001 0.766 RESID 4 (E): HA 4.008 4.008 4.194 -0.186 RESID 4 (E): C 180.435 180.435 179.096 1.339 RESID 4 (E): CA 59.058 59.058 60.016 -0.958 RESID 4 (E): CB 29.700 29.700 28.750 0.950 RESID 4 (E): H 8.068 8.068 8.732 -0.664 RESID 5 (K): N 121.422 121.422 119.756 1.666 RESID 5 (K): HA 3.856 3.856 4.138 -0.282 RESID 5 (K): C 180.659 180.659 178.781 1.878 RESID 5 (K): CA 59.831 59.831 58.475 1.356 RESID 5 (K): CB 33.106 33.106 32.102 1.004 RESID 5 (K): H 8.022 8.022 8.338 -0.316 RESID 6 (G): N 107.678 107.678 108.115 -0.437 RESID 6 (G): C 174.426 174.426 175.499 -1.073 RESID 6 (G): CA 46.997 46.997 46.998 -0.001 RESID 6 (G): H 8.587 8.587 8.677 -0.090 RESID 7 (K): N 124.439 124.439 121.521 2.918 RESID 7 (K): HA 2.232 2.232 2.581 -0.349 RESID 7 (K): C 177.774 177.774 177.757 0.017 RESID 7 (K): CA 59.470 59.470 58.531 0.939 RESID 7 (K): CB 32.288 32.288 31.901 0.387 RESID 7 (K): H 7.978 7.978 7.451 0.527 RESID 8 (K): N 117.447 117.447 119.974 -2.527 RESID 8 (K): HA 3.850 3.850 4.037 -0.187 RESID 8 (K): C 179.607 179.607 178.948 0.659 RESID 8 (K): CA 59.706 59.706 59.363 0.343 RESID 8 (K): CB 32.498 32.498 32.322 0.176 RESID 8 (K): H 6.903 6.903 7.329 -0.426 RESID 9 (I): N 119.415 119.415 118.332 1.083 RESID 9 (I): HA 3.480 3.480 3.940 -0.460 RESID 9 (I): C 177.247 177.247 178.420 -1.173 RESID 9 (I): CA 64.988 64.988 64.716 0.272 RESID 9 (I): CB 37.682 37.682 37.623 0.059 RESID 9 (I): H 7.492 7.492 8.208 -0.716 RESID 10 (F): N 121.305 121.305 121.459 -0.154 RESID 10 (F): HA 3.416 3.416 4.380 -0.964 RESID 10 (F): C 178.987 178.987 176.998 1.989 RESID 10 (F): CA 63.111 63.111 61.089 2.022 RESID 10 (F): CB 39.903 39.903 39.540 0.363 RESID 10 (F): H 8.371 8.371 7.589 0.782 RESID 11 (V): N 121.877 121.877 116.034 5.843 RESID 11 (V): HA 3.818 3.818 3.317 0.501 RESID 11 (V): C 177.919 177.919 176.678 1.241 RESID 11 (V): CA 66.838 66.838 65.463 1.375 RESID 11 (V): CB 32.371 32.371 31.910 0.461 RESID 11 (V): H 8.840 8.840 8.189 0.651 RESID 12 (Q): N 117.713 117.713 115.350 2.363 RESID 12 (Q): HA 4.107 4.107 4.213 -0.106 RESID 12 (Q): C 178.518 178.518 177.058 1.460 RESID 12 (Q): CA 58.951 58.951 57.100 1.851 RESID 12 (Q): CB 29.917 29.917 29.224 0.693 RESID 12 (Q): H 7.801 7.801 7.577 0.224 RESID 13 (K): N 112.840 112.840 118.269 -5.429 RESID 13 (K): HA 4.286 4.286 4.569 -0.283 RESID 13 (K): C 176.952 176.952 177.163 -0.211 RESID 13 (K): CA 56.950 56.950 58.342 -1.392 RESID 13 (K): CB 35.089 35.089 34.067 1.022 RESID 13 (K): H 8.435 8.435 7.895 0.540 RESID 14 (C): N 115.465 115.465 117.156 -1.691 RESID 14 (C): HA 4.420 4.420 4.584 -0.164 RESID 14 (C): C 178.611 178.611 176.471 2.140 RESID 14 (C): CA 55.043 55.043 59.204 -4.161 RESID 14 (C): CB 37.820 37.820 27.881 9.939 RESID 14 (C): H 8.059 8.059 7.481 0.578 RESID 15 (A): N 123.801 123.801 123.395 0.406 RESID 15 (A): HA 5.926 5.926 3.538 2.388 RESID 15 (A): C 178.892 178.892 179.082 -0.190 RESID 15 (A): CA 55.549 55.549 54.638 0.911 RESID 15 (A): CB 20.741 20.741 17.525 3.216 RESID 15 (A): H 8.081 8.081 7.811 0.270 RESID 16 (Q): N 117.766 117.766 116.467 1.299 RESID 16 (Q): HA 4.677 4.677 3.827 0.850 RESID 16 (Q): C 178.004 178.004 176.289 1.715 RESID 16 (Q): CA 59.499 59.499 58.706 0.793 RESID 16 (Q): CB 29.153 29.153 28.707 0.446 RESID 16 (Q): H 9.882 9.882 8.369 1.513 RESID 17 (C): N 114.749 114.749 113.851 0.898 RESID 17 (C): HA 5.968 5.968 5.002 0.966 RESID 17 (C): C 175.926 175.926 173.412 2.514 RESID 17 (C): CA 58.348 58.348 56.726 1.622 RESID 17 (C): CB 36.453 36.453 26.962 9.491 RESID 17 (C): H 9.567 9.567 7.665 1.902 RESID 18 (X): N 119.043 119.043 9998.590 -9879.550 RESID 18 (X): C 177.337 177.337 9998.620 -9821.280 RESID 18 (X): CA 77.285 77.285 9998.710 -9921.420 RESID 18 (X): H 10.857 10.857 9998.140 -9987.280 RESID 19 (T): N 114.199 114.199 111.729 2.470 RESID 19 (T): HA 6.203 6.203 4.655 1.548 RESID 19 (T): C 176.450 176.450 174.827 1.623 RESID 19 (T): CA 61.172 61.172 62.002 -0.830 RESID 19 (T): CB 73.084 73.084 71.118 1.966 RESID 19 (T): H 10.573 10.573 8.810 1.763 RESID 20 (V): N 112.153 112.153 117.106 -4.953 RESID 20 (V): HA 4.974 4.974 3.720 1.254 RESID 20 (V): CA 62.595 62.595 63.748 -1.153 RESID 20 (V): CB 33.146 33.146 29.631 3.515 RESID 20 (V): H 8.850 8.850 8.294 0.556 RESID 21 (E): HA 4.623 4.623 4.928 -0.305 RESID 21 (E): C 178.385 178.385 176.267 2.118 RESID 21 (E): CA 57.443 57.443 53.150 4.293 RESID 21 (E): CB 30.716 30.716 31.756 -1.040 RESID 21 (E): H 9.468 9.468 7.846 1.622 RESID 22 (K): N 127.291 127.291 126.555 0.736 RESID 22 (K): HA 3.362 3.362 3.422 -0.060 RESID 22 (K): C 178.455 178.455 177.171 1.284 RESID 22 (K): CA 58.772 58.772 58.036 0.736 RESID 22 (K): CB 31.922 31.922 31.716 0.206 RESID 22 (K): H 9.046 9.046 8.670 0.376 RESID 23 (G): N 118.212 118.212 111.051 7.161 RESID 23 (G): C 175.300 175.300 174.422 0.878 RESID 23 (G): CA 45.495 45.495 44.723 0.772 RESID 23 (G): H 9.382 9.382 7.677 1.705 RESID 24 (G): N 108.270 108.270 109.034 -0.764 RESID 24 (G): C 173.098 173.098 172.965 0.133 RESID 24 (G): CA 45.296 45.296 44.669 0.627 RESID 24 (G): H 8.248 8.248 8.205 0.043 RESID 25 (K): N 119.305 119.305 120.293 -0.988 RESID 25 (K): HA 4.226 4.226 4.370 -0.144 RESID 25 (K): C 179.741 179.741 175.022 4.719 RESID 25 (K): CA 56.405 56.405 54.646 1.759 RESID 25 (K): CB 34.069 34.069 34.425 -0.356 RESID 25 (K): H 8.771 8.771 8.106 0.665 RESID 26 (H): N 122.542 122.542 119.710 2.832 RESID 26 (H): HA 5.015 5.015 4.510 0.505 RESID 26 (H): C 176.472 176.472 174.752 1.720 RESID 26 (H): CA 56.321 56.321 55.948 0.373 RESID 26 (H): CB 31.291 31.291 29.858 1.433 RESID 26 (H): H 8.819 8.819 7.952 0.867 RESID 27 (K): N 126.438 126.438 123.590 2.848 RESID 27 (K): HA 4.640 4.640 4.662 -0.022 RESID 27 (K): CA 55.438 55.438 55.423 0.015 RESID 27 (K): H 8.140 8.140 7.998 0.142 RESID 28 (T): HA 3.037 3.037 4.018 -0.981 RESID 28 (T): C 172.334 172.334 173.494 -1.160 RESID 28 (T): CA 66.405 66.405 63.184 3.221 RESID 28 (T): CB 69.165 69.165 67.867 1.298 RESID 28 (T): H 7.895 7.895 8.969 -1.074 RESID 29 (G): N 100.174 100.174 105.297 -5.123 RESID 29 (G): CA 37.770 37.770 44.023 -6.253 RESID 29 (G): H 6.934 6.934 7.537 -0.603 RESID 30 (P): HA 3.711 3.711 4.602 -0.891 RESID 30 (P): C 178.203 178.203 175.527 2.676 RESID 30 (P): CA 60.233 60.233 61.610 -1.377 RESID 30 (P): CB 29.826 29.826 33.352 -3.526 RESID 31 (N): N 127.641 127.641 118.587 9.054 RESID 31 (N): HA 5.911 5.911 4.552 1.359 RESID 31 (N): C 177.382 177.382 175.569 1.813 RESID 31 (N): CA 56.396 56.396 52.844 3.552 RESID 31 (N): CB 41.700 41.700 38.432 3.268 RESID 31 (N): H 11.549 11.549 8.028 3.521 RESID 32 (L): N 122.593 122.593 119.853 2.740 RESID 32 (L): HA 4.966 4.966 4.300 0.666 RESID 32 (L): C 175.707 175.707 176.796 -1.089 RESID 32 (L): CA 54.644 54.644 53.284 1.360 RESID 32 (L): CB 44.788 44.788 39.934 4.854 RESID 32 (L): H 9.534 9.534 8.408 1.126 RESID 33 (H): N 120.713 120.713 120.276 0.437 RESID 33 (H): C 178.262 178.262 176.399 1.863 RESID 33 (H): CA 61.802 61.802 57.036 4.766 RESID 33 (H): H 8.070 8.070 7.269 0.801 RESID 34 (G): N 115.406 115.406 113.590 1.816 RESID 34 (G): C 174.580 174.580 174.674 -0.094 RESID 34 (G): CA 46.358 46.358 45.908 0.450 RESID 34 (G): H 8.969 8.969 8.598 0.371 RESID 35 (L): N 117.613 117.613 120.739 -3.126 RESID 35 (L): HA 3.593 3.593 4.365 -0.772 RESID 35 (L): C 177.238 177.238 177.282 -0.044 RESID 35 (L): CA 58.403 58.403 57.773 0.630 RESID 35 (L): CB 44.635 44.635 42.300 2.336 RESID 35 (L): H 7.114 7.114 7.865 -0.751 RESID 36 (F): N 112.666 112.666 116.609 -3.943 RESID 36 (F): HA 3.751 3.751 4.543 -0.792 RESID 36 (F): C 177.954 177.954 176.711 1.243 RESID 36 (F): CA 60.461 60.461 59.844 0.617 RESID 36 (F): CB 37.505 37.505 37.178 0.327 RESID 36 (F): H 8.604 8.604 8.253 0.351 RESID 37 (G): N 111.885 111.885 112.460 -0.575 RESID 37 (G): C 173.567 173.567 173.959 -0.392 RESID 37 (G): CA 45.263 45.263 44.645 0.618 RESID 37 (G): H 9.282 9.282 8.746 0.536 RESID 38 (R): N 124.259 124.259 122.779 1.480 RESID 38 (R): HA 4.618 4.618 4.315 0.303 RESID 38 (R): C 175.127 175.127 174.787 0.340 RESID 38 (R): CA 55.524 55.524 55.307 0.217 RESID 38 (R): CB 33.658 33.658 31.720 1.938 RESID 38 (R): H 8.166 8.166 8.256 -0.090 RESID 39 (K): N 121.624 121.624 122.839 -1.215 RESID 39 (K): HA 4.875 4.875 3.690 1.185 RESID 39 (K): C 177.594 177.594 176.313 1.281 RESID 39 (K): CA 55.876 55.876 55.238 0.638 RESID 39 (K): CB 33.873 33.873 32.878 0.995 RESID 39 (K): H 8.066 8.066 8.214 -0.148 RESID 40 (T): N 109.499 109.499 114.643 -5.144 RESID 40 (T): HA 4.139 4.139 4.143 -0.004 RESID 40 (T): C 176.908 176.908 174.896 2.012 RESID 40 (T): CA 61.858 61.858 63.662 -1.804 RESID 40 (T): CB 69.194 69.194 69.344 -0.150 RESID 40 (T): H 7.543 7.543 7.692 -0.149 RESID 41 (G): N 109.984 109.984 111.673 -1.689 RESID 41 (G): C 174.930 174.930 173.919 1.011 RESID 41 (G): CA 46.206 46.206 44.844 1.362 RESID 41 (G): H 9.139 9.139 8.945 0.194 RESID 42 (Q): N 113.478 113.478 116.453 -2.975 RESID 42 (Q): HA 4.401 4.401 4.294 0.107 RESID 42 (Q): C 175.969 175.969 175.295 0.674 RESID 42 (Q): CA 54.940 54.940 55.254 -0.314 RESID 42 (Q): CB 30.233 30.233 30.642 -0.409 RESID 42 (Q): H 7.683 7.683 8.020 -0.337 RESID 43 (A): N 125.988 125.988 125.418 0.570 RESID 43 (A): HA 4.756 4.756 4.610 0.146 RESID 43 (A): CA 51.910 51.910 50.980 0.930 RESID 43 (A): CB 19.032 19.032 18.992 0.040 RESID 43 (A): H 8.037 8.037 7.913 0.124 RESID 45 (G): C 172.874 172.874 172.535 0.339 RESID 45 (G): CA 46.173 46.173 44.891 1.282 RESID 45 (G): H 8.898 8.898 7.968 0.930 RESID 46 (F): N 120.026 120.026 122.476 -2.450 RESID 46 (F): HA 3.640 3.640 4.370 -0.730 RESID 46 (F): C 173.430 173.430 175.420 -1.990 RESID 46 (F): CA 56.857 56.857 57.738 -0.881 RESID 46 (F): CB 40.298 40.298 40.319 -0.021 RESID 46 (F): H 6.831 6.831 8.024 -1.193 RESID 47 (T): N 124.028 124.028 122.313 1.715 RESID 47 (T): HA 3.745 3.745 4.124 -0.379 RESID 47 (T): C 171.710 171.710 173.426 -1.716 RESID 47 (T): CA 61.398 61.398 62.556 -1.158 RESID 47 (T): CB 67.744 67.744 67.433 0.311 RESID 47 (T): H 6.703 6.703 7.064 -0.361 RESID 48 (Y): N 127.004 127.004 126.291 0.713 RESID 48 (Y): HA 4.079 4.079 4.434 -0.355 RESID 48 (Y): C 178.877 178.877 176.559 2.318 RESID 48 (Y): CA 57.975 57.975 60.131 -2.156 RESID 48 (Y): CB 41.924 41.924 39.384 2.540 RESID 48 (Y): H 7.958 7.958 7.985 -0.027 RESID 49 (T): N 112.939 112.939 111.354 1.585 RESID 49 (T): HA 4.134 4.134 4.493 -0.359 RESID 49 (T): C 176.431 176.431 175.220 1.211 RESID 49 (T): CA 62.520 62.520 60.572 1.948 RESID 49 (T): CB 71.711 71.711 71.918 -0.207 RESID 49 (T): H 9.604 9.604 8.516 1.088 RESID 50 (D): N 123.168 123.168 123.350 -0.182 RESID 50 (D): HA 4.220 4.220 4.349 -0.129 RESID 50 (D): C 178.458 178.458 177.266 1.192 RESID 50 (D): CA 57.728 57.728 58.001 -0.273 RESID 50 (D): CB 39.986 39.986 40.766 -0.780 RESID 50 (D): H 8.830 8.830 8.980 -0.150 RESID 51 (A): N 120.162 120.162 120.724 -0.562 RESID 51 (A): HA 4.155 4.155 4.117 0.038 RESID 51 (A): C 180.119 180.119 179.081 1.038 RESID 51 (A): CA 55.626 55.626 54.726 0.900 RESID 51 (A): CB 19.406 19.406 18.728 0.678 RESID 51 (A): H 8.043 8.043 8.355 -0.312 RESID 52 (N): N 117.588 117.588 115.680 1.908 RESID 52 (N): HA 4.661 4.661 4.739 -0.078 RESID 52 (N): C 179.386 179.386 177.947 1.439 RESID 52 (N): CA 55.377 55.377 55.077 0.300 RESID 52 (N): CB 40.692 40.692 39.003 1.689 RESID 52 (N): H 8.548 8.548 7.679 0.869 RESID 53 (K): N 121.697 121.697 120.769 0.928 RESID 53 (K): HA 3.723 3.723 4.111 -0.388 RESID 53 (K): C 177.884 177.884 177.257 0.627 RESID 53 (K): CA 59.869 59.869 58.420 1.449 RESID 53 (K): CB 32.737 32.737 32.112 0.625 RESID 53 (K): H 8.617 8.617 8.435 0.182 RESID 54 (N): N 113.128 113.128 116.679 -3.551 RESID 54 (N): HA 4.715 4.715 4.547 0.168 RESID 54 (N): C 176.487 176.487 175.141 1.346 RESID 54 (N): CA 53.587 53.587 54.106 -0.519 RESID 54 (N): CB 39.383 39.383 38.738 0.645 RESID 54 (N): H 8.155 8.155 7.701 0.454 RESID 55 (K): N 121.902 121.902 116.734 5.168 RESID 55 (K): HA 4.247 4.247 3.834 0.413 RESID 55 (K): C 178.095 178.095 176.249 1.846 RESID 55 (K): CA 58.631 58.631 56.742 1.889 RESID 55 (K): CB 30.548 30.548 29.946 0.602 RESID 55 (K): H 6.992 6.992 7.464 -0.472 RESID 56 (G): N 103.464 103.464 106.905 -3.441 RESID 56 (G): C 174.871 174.871 174.054 0.817 RESID 56 (G): CA 47.054 47.054 45.865 1.189 RESID 56 (G): H 7.814 7.814 8.240 -0.426 RESID 57 (I): N 111.554 111.554 114.892 -3.338 RESID 57 (I): HA 4.463 4.463 4.440 0.023 RESID 57 (I): C 174.390 174.390 173.571 0.819 RESID 57 (I): CA 58.054 58.054 59.618 -1.564 RESID 57 (I): CB 41.305 41.305 40.609 0.696 RESID 57 (I): H 6.520 6.520 7.193 -0.673 RESID 58 (T): N 116.798 116.798 116.516 0.282 RESID 58 (T): HA 4.123 4.123 4.195 -0.072 RESID 58 (T): C 175.074 175.074 174.328 0.746 RESID 58 (T): CA 62.197 62.197 61.573 0.624 RESID 58 (T): CB 70.074 70.074 69.617 0.457 RESID 58 (T): H 8.234 8.234 8.223 0.011 RESID 59 (W): N 129.587 129.587 126.675 2.912 RESID 59 (W): HA 4.654 4.654 4.374 0.280 RESID 59 (W): C 174.014 174.014 175.927 -1.913 RESID 59 (W): CA 57.586 57.586 56.654 0.932 RESID 59 (W): CB 30.013 30.013 28.598 1.415 RESID 59 (W): H 8.719 8.719 7.901 0.818 RESID 60 (K): N 120.541 120.541 122.410 -1.869 RESID 60 (K): HA 4.267 4.267 4.736 -0.469 RESID 60 (K): C 174.984 174.984 177.011 -2.027 RESID 60 (K): CA 55.062 55.062 55.011 0.051 RESID 60 (K): CB 34.414 34.414 35.442 -1.028 RESID 60 (K): H 7.963 7.963 8.825 -0.862 RESID 61 (E): N 123.394 123.394 121.170 2.224 RESID 61 (E): HA 3.605 3.605 4.305 -0.700 RESID 61 (E): C 178.295 178.295 178.134 0.161 RESID 61 (E): CA 63.716 63.716 60.204 3.512 RESID 61 (E): CB 28.912 28.912 29.860 -0.948 RESID 61 (E): H 10.495 10.495 8.959 1.536 RESID 62 (E): N 114.897 114.897 117.389 -2.492 RESID 62 (E): HA 3.923 3.923 4.198 -0.275 RESID 62 (E): C 179.891 179.891 179.002 0.889 RESID 62 (E): CA 61.030 61.030 59.493 1.537 RESID 62 (E): CB 29.784 29.784 28.994 0.790 RESID 62 (E): H 9.539 9.539 8.604 0.935 RESID 63 (T): N 108.917 108.917 111.729 -2.812 RESID 63 (T): HA 4.334 4.334 4.114 0.220 RESID 63 (T): C 177.676 177.676 176.390 1.286 RESID 63 (T): CA 63.270 63.270 65.278 -2.008 RESID 63 (T): CB 69.394 69.394 68.645 0.749 RESID 63 (T): H 7.020 7.020 8.258 -1.238 RESID 64 (L): N 122.453 122.453 121.256 1.197 RESID 64 (L): HA 3.795 3.795 4.013 -0.218 RESID 64 (L): C 178.677 178.677 178.804 -0.127 RESID 64 (L): CA 58.403 58.403 57.401 1.002 RESID 64 (L): CB 42.505 42.505 41.808 0.697 RESID 64 (L): H 8.486 8.486 7.524 0.962 RESID 65 (M): N 118.821 118.821 118.353 0.468 RESID 65 (M): HA 3.612 3.612 3.893 -0.281 RESID 65 (M): C 177.829 177.829 178.354 -0.525 RESID 65 (M): CA 58.337 58.337 59.712 -1.375 RESID 65 (M): CB 32.070 32.070 32.035 0.035 RESID 65 (M): H 8.201 8.201 7.368 0.833 RESID 66 (E): N 118.013 118.013 117.220 0.793 RESID 66 (E): HA 4.329 4.329 4.109 0.220 RESID 66 (E): C 177.843 177.843 178.672 -0.829 RESID 66 (E): CA 58.500 58.500 58.689 -0.189 RESID 66 (E): CB 31.176 31.176 28.655 2.521 RESID 66 (E): H 6.614 6.614 7.767 -1.153 RESID 67 (Y): N 121.476 121.476 119.297 2.179 RESID 67 (Y): HA 3.958 3.958 4.393 -0.435 RESID 67 (Y): C 177.174 177.174 177.275 -0.101 RESID 67 (Y): CA 60.431 60.431 60.425 0.006 RESID 67 (Y): CB 40.597 40.597 38.869 1.728 RESID 67 (Y): H 8.055 8.055 7.068 0.987 RESID 68 (L): N 111.349 111.349 117.740 -6.391 RESID 68 (L): HA 2.573 2.573 3.995 -1.422 RESID 68 (L): C 176.974 176.974 178.334 -1.360 RESID 68 (L): CA 55.952 55.952 56.721 -0.769 RESID 68 (L): CB 29.589 29.589 42.025 -12.436 RESID 68 (L): H 8.057 8.057 8.413 -0.356 RESID 69 (E): N 119.386 119.386 116.247 3.139 RESID 69 (E): HA 3.823 3.823 4.526 -0.703 RESID 69 (E): C 176.671 176.671 176.391 0.280 RESID 69 (E): CA 58.972 58.972 56.767 2.204 RESID 69 (E): CB 29.991 29.991 30.316 -0.325 RESID 69 (E): H 6.780 6.780 8.081 -1.301 RESID 70 (N): N 105.939 105.939 116.647 -10.708 RESID 70 (N): HA 4.335 4.335 4.885 -0.550 RESID 70 (N): CA 52.079 52.079 52.204 -0.125 RESID 70 (N): CB 38.200 38.200 39.177 -0.977 RESID 70 (N): H 6.648 6.648 7.187 -0.539 RESID 71 (P): HA 5.411 5.411 3.181 2.230 RESID 71 (P): C 178.905 178.905 177.975 0.930 RESID 71 (P): CA 68.134 68.134 64.559 3.575 RESID 71 (P): CB 34.099 34.099 31.572 2.527 RESID 72 (K): N 115.879 115.879 117.829 -1.950 RESID 72 (K): HA 5.203 5.203 4.160 1.043 RESID 72 (K): C 178.668 178.668 178.631 0.037 RESID 72 (K): CA 59.533 59.533 58.840 0.693 RESID 72 (K): CB 33.194 33.194 31.992 1.202 RESID 72 (K): H 9.396 9.396 8.058 1.338 RESID 73 (K): N 119.836 119.836 118.010 1.826 RESID 73 (K): HA 4.453 4.453 4.062 0.391 RESID 73 (K): C 179.369 179.369 178.600 0.769 RESID 73 (K): CA 58.516 58.516 58.822 -0.306 RESID 73 (K): CB 33.855 33.855 32.185 1.670 RESID 73 (K): H 7.781 7.781 8.028 -0.247 RESID 74 (Y): N 120.782 120.782 118.712 2.070 RESID 74 (Y): HA 4.732 4.732 4.362 0.370 RESID 74 (Y): C 176.660 176.660 175.930 0.730 RESID 74 (Y): CA 62.128 62.128 61.087 1.042 RESID 74 (Y): CB 40.920 40.920 39.902 1.018 RESID 74 (Y): H 8.096 8.096 7.798 0.298 RESID 75 (I): N 115.452 115.452 117.271 -1.819 RESID 75 (I): CA 60.018 60.018 58.843 1.175 RESID 75 (I): H 9.422 9.422 7.545 1.877 RESID 76 (P): HA 5.179 5.179 4.330 0.849 RESID 76 (P): C 179.422 179.422 177.307 2.115 RESID 76 (P): CA 64.964 64.964 65.117 -0.153 RESID 76 (P): CB 31.841 31.841 31.744 0.097 RESID 77 (G): N 111.897 111.897 111.984 -0.087 RESID 77 (G): C 176.491 176.491 174.835 1.656 RESID 77 (G): CA 45.161 45.161 44.884 0.277 RESID 77 (G): H 9.324 9.324 8.524 0.800 RESID 78 (T): N 115.453 115.453 117.750 -2.297 RESID 78 (T): HA 5.253 5.253 4.300 0.953 RESID 78 (T): C 173.519 173.519 174.785 -1.266 RESID 78 (T): CA 62.269 62.269 62.536 -0.267 RESID 78 (T): CB 71.000 71.000 69.988 1.012 RESID 78 (T): H 8.977 8.977 7.908 1.069 RESID 79 (K): N 124.047 124.047 128.932 -4.885 RESID 79 (K): HA 4.906 4.906 4.360 0.546 RESID 79 (K): C 175.167 175.167 175.264 -0.097 RESID 79 (K): CA 55.692 55.692 55.930 -0.238 RESID 79 (K): CB 32.367 32.367 32.009 0.358 RESID 79 (K): H 8.233 8.233 8.717 -0.484 RESID 80 (M): N 123.146 123.146 122.798 0.348 RESID 80 (M): HA 2.801 2.801 4.607 -1.806 RESID 80 (M): C 175.469 175.469 173.559 1.910 RESID 80 (M): CA 64.697 64.697 55.528 9.169 RESID 80 (M): CB 33.818 33.818 34.369 -0.551 RESID 80 (M): H 9.208 9.208 7.877 1.331 RESID 81 (I): N 135.607 135.607 127.079 8.528 RESID 81 (I): HA 5.050 5.050 4.400 0.650 RESID 81 (I): C 175.576 175.576 174.784 0.792 RESID 81 (I): CA 61.361 61.361 61.600 -0.239 RESID 81 (I): CB 35.892 35.892 38.189 -2.297 RESID 81 (I): H 8.516 8.516 8.400 0.116 RESID 82 (F): N 126.603 126.603 127.468 -0.865 RESID 82 (F): HA 3.520 3.520 4.894 -1.374 RESID 82 (F): CA 59.849 59.849 57.753 2.096 RESID 82 (F): CB 44.420 44.420 39.829 4.591 RESID 82 (F): H 8.928 8.928 8.275 0.653 RESID 83 (A): CB 40.141 40.141 20.316 19.825 RESID 84 (G): N 100.443 100.443 108.903 -8.460 RESID 84 (G): C 172.206 172.206 174.083 -1.877 RESID 84 (G): CA 43.506 43.506 43.891 -0.385 RESID 84 (G): H 4.719 4.719 8.115 -3.396 RESID 85 (I): N 121.145 121.145 119.361 1.784 RESID 85 (I): HA 3.841 3.841 4.074 -0.233 RESID 85 (I): C 175.135 175.135 176.097 -0.962 RESID 85 (I): CA 59.341 59.341 61.553 -2.212 RESID 85 (I): CB 39.221 39.221 39.570 -0.349 RESID 85 (I): H 7.972 7.972 8.463 -0.491 RESID 86 (K): N 127.686 127.686 124.034 3.652 RESID 86 (K): HA 3.935 3.935 4.425 -0.490 RESID 86 (K): C 178.878 178.878 177.063 1.815 RESID 86 (K): CA 58.742 58.742 57.052 1.690 RESID 86 (K): CB 32.805 32.805 33.751 -0.946 RESID 86 (K): H 8.407 8.407 8.424 -0.017 RESID 87 (K): N 120.624 120.624 120.816 -0.192 RESID 87 (K): HA 4.125 4.125 4.479 -0.354 RESID 87 (K): CA 57.666 57.666 55.190 2.476 RESID 87 (K): H 8.192 8.192 8.242 -0.050 RESID 88 (K): N 129.496 129.496 123.020 6.476 RESID 88 (K): HA 3.470 3.470 4.074 -0.604 RESID 88 (K): C 178.422 178.422 177.878 0.544 RESID 88 (K): CA 60.893 60.893 60.600 0.293 RESID 88 (K): CB 32.773 32.773 31.911 0.862 RESID 88 (K): H 8.953 8.953 8.911 0.042 RESID 89 (T): N 110.431 110.431 111.974 -1.543 RESID 89 (T): HA 3.886 3.886 4.130 -0.244 RESID 89 (T): C 176.160 176.160 177.037 -0.877 RESID 89 (T): CA 65.219 65.219 65.480 -0.261 RESID 89 (T): CB 68.202 68.202 67.737 0.465 RESID 89 (T): H 8.168 8.168 8.280 -0.112 RESID 90 (E): N 119.164 119.164 122.050 -2.886 RESID 90 (E): HA 3.942 3.942 4.019 -0.077 RESID 90 (E): C 178.756 178.756 178.860 -0.104 RESID 90 (E): CA 58.680 58.680 60.426 -1.746 RESID 90 (E): CB 30.317 30.317 29.365 0.952 RESID 90 (E): H 6.051 6.051 8.680 -2.629 RESID 91 (R): N 117.465 117.465 117.096 0.369 RESID 91 (R): HA 3.179 3.179 4.122 -0.943 RESID 91 (R): C 177.637 177.637 178.527 -0.890 RESID 91 (R): CA 61.720 61.720 59.067 2.653 RESID 91 (R): CB 31.311 31.311 29.642 1.669 RESID 91 (R): H 7.096 7.096 7.638 -0.542 RESID 92 (E): N 118.048 118.048 120.548 -2.500 RESID 92 (E): HA 3.533 3.533 4.102 -0.569 RESID 92 (E): C 180.174 180.174 178.579 1.595 RESID 92 (E): CA 59.783 59.783 59.637 0.146 RESID 92 (E): CB 29.837 29.837 29.406 0.431 RESID 92 (E): H 8.252 8.252 8.778 -0.526 RESID 93 (D): N 123.093 123.093 120.317 2.776 RESID 93 (D): HA 4.454 4.454 4.578 -0.124 RESID 93 (D): C 177.791 177.791 178.900 -1.109 RESID 93 (D): CA 58.371 58.371 57.103 1.268 RESID 93 (D): CB 39.567 39.567 40.453 -0.886 RESID 93 (D): H 8.177 8.177 8.402 -0.225 RESID 94 (L): N 121.052 121.052 121.391 -0.339 RESID 94 (L): HA 3.772 3.772 4.362 -0.590 RESID 94 (L): C 178.413 178.413 178.703 -0.290 RESID 94 (L): CA 58.472 58.472 57.866 0.606 RESID 94 (L): CB 41.515 41.515 41.974 -0.459 RESID 94 (L): H 7.942 7.942 7.901 0.041 RESID 95 (I): N 119.807 119.807 119.297 0.510 RESID 95 (I): HA 3.070 3.070 3.799 -0.729 RESID 95 (I): C 176.377 176.377 177.507 -1.130 RESID 95 (I): CA 66.087 66.087 65.615 0.472 RESID 95 (I): CB 37.798 37.798 37.638 0.160 RESID 95 (I): H 8.388 8.388 8.362 0.026 RESID 96 (A): N 123.152 123.152 123.324 -0.172 RESID 96 (A): HA 3.891 3.891 3.904 -0.013 RESID 96 (A): C 180.944 180.944 179.083 1.861 RESID 96 (A): CA 55.411 55.411 55.219 0.192 RESID 96 (A): CB 17.600 17.600 18.122 -0.522 RESID 96 (A): H 7.768 7.768 8.240 -0.472 RESID 97 (Y): N 118.271 118.271 119.877 -1.606 RESID 97 (Y): HA 4.124 4.124 4.121 0.003 RESID 97 (Y): C 176.502 176.502 177.493 -0.991 RESID 97 (Y): CA 62.043 62.043 61.430 0.613 RESID 97 (Y): CB 37.649 37.649 38.772 -1.123 RESID 97 (Y): H 7.909 7.909 7.980 -0.071 RESID 98 (L): N 119.198 119.198 120.186 -0.988 RESID 98 (L): HA 3.317 3.317 3.534 -0.217 RESID 98 (L): C 179.347 179.347 179.102 0.245 RESID 98 (L): CA 57.975 57.975 58.396 -0.421 RESID 98 (L): CB 42.100 42.100 41.724 0.376 RESID 98 (L): H 8.706 8.706 8.571 0.135 RESID 99 (K): N 124.160 124.160 117.777 6.383 RESID 99 (K): HA 2.469 2.469 3.324 -0.855 RESID 99 (K): C 177.135 177.135 177.930 -0.795 RESID 99 (K): CA 59.569 59.569 58.858 0.712 RESID 99 (K): CB 32.273 32.273 32.033 0.240 RESID 99 (K): H 8.801 8.801 7.977 0.824 RESID 100 (K): N 117.416 117.416 116.548 0.868 RESID 100 (K): HA 4.058 4.058 4.154 -0.096 RESID 100 (K): C 178.925 178.925 178.029 0.896 RESID 100 (K): CA 58.206 58.206 57.979 0.227 RESID 100 (K): CB 33.716 33.716 32.744 0.972 RESID 100 (K): H 6.728 6.728 7.200 -0.472 RESID 101 (A): N 119.942 119.942 121.465 -1.523 RESID 101 (A): HA 4.017 4.017 4.351 -0.334 RESID 101 (A): C 180.023 180.023 178.637 1.386 RESID 101 (A): CA 55.191 55.191 53.639 1.552 RESID 101 (A): CB 19.281 19.281 18.342 0.939 RESID 101 (A): H 8.600 8.600 7.788 0.812 RESID 102 (T): N 102.435 102.435 109.419 -6.984 RESID 102 (T): HA 4.580 4.580 4.241 0.339 RESID 102 (T): C 173.419 173.419 175.672 -2.253 RESID 102 (T): CA 62.434 62.434 63.984 -1.550 RESID 102 (T): CB 69.700 69.700 69.163 0.537 RESID 102 (T): H 7.874 7.874 8.131 -0.257 RESID 103 (N): N 119.206 119.206 117.118 2.088 RESID 103 (N): HA 4.922 4.922 4.762 0.160 RESID 103 (N): C 174.247 174.247 174.696 -0.449 RESID 103 (N): CA 53.053 53.053 53.765 -0.712 RESID 103 (N): CB 42.095 42.095 39.787 2.308 RESID 103 (N): H 7.110 7.110 8.323 -1.213 N HA C CA CB H RESID 3 (V): -0.199 -0.419 0.905 1.473 0.359 -0.101 RESID 4 (E): 0.766 -0.186 1.339 -0.958 0.950 -0.664 RESID 5 (K): 1.666 -0.282 1.878 1.356 1.004 -0.316 RESID 6 (G): -0.437 ----- -1.073 -0.001 ----- -0.090 RESID 7 (K): 2.918 -0.349 0.017 0.939 0.387 0.527 RESID 8 (K): -2.527 -0.187 0.659 0.343 0.176 -0.426 RESID 9 (I): 1.083 -0.460 -1.173 0.272 0.059 -0.716 RESID 10 (F): -0.154 -0.964 1.989 2.022 0.363 0.782 RESID 11 (V): 5.843 0.501 1.241 1.375 0.461 0.651 RESID 12 (Q): 2.363 -0.106 1.460 1.851 0.693 0.224 RESID 13 (K): -5.429 -0.283 -0.211 -1.392 1.022 0.540 RESID 14 (C): -1.691 -0.164 2.140 -4.161 9.939 0.578 RESID 15 (A): 0.406 2.388 -0.190 0.911 3.216 0.270 RESID 16 (Q): 1.299 0.850 1.715 0.793 0.446 1.513 RESID 17 (C): 0.898 0.966 2.514 1.622 9.491 1.902 RESID 18 (X): -9879.550 ----- -9821.280 -9921.420 ----- -9987.280 RESID 19 (T): 2.470 1.548 1.623 -0.830 1.966 1.763 RESID 20 (V): -4.953 1.254 ----- -1.153 3.515 0.556 RESID 21 (E): ----- -0.305 2.118 4.293 -1.040 1.622 RESID 22 (K): 0.736 -0.060 1.284 0.736 0.206 0.376 RESID 23 (G): 7.161 ----- 0.878 0.772 ----- 1.705 RESID 24 (G): -0.764 ----- 0.133 0.627 ----- 0.043 RESID 25 (K): -0.988 -0.144 4.719 1.759 -0.356 0.665 RESID 26 (H): 2.832 0.505 1.720 0.373 1.433 0.867 RESID 27 (K): 2.848 -0.022 ----- 0.015 ----- 0.142 RESID 28 (T): ----- -0.981 -1.160 3.221 1.298 -1.074 RESID 29 (G): -5.123 ----- ----- -6.253 ----- -0.603 RESID 30 (P): ----- -0.891 2.676 -1.377 -3.526 ----- RESID 31 (N): 9.054 1.359 1.813 3.552 3.268 3.521 RESID 32 (L): 2.740 0.666 -1.089 1.360 4.854 1.126 RESID 33 (H): 0.437 ----- 1.863 4.766 ----- 0.801 RESID 34 (G): 1.816 ----- -0.094 0.450 ----- 0.371 RESID 35 (L): -3.126 -0.772 -0.044 0.630 2.336 -0.751 RESID 36 (F): -3.943 -0.792 1.243 0.617 0.327 0.351 RESID 37 (G): -0.575 ----- -0.392 0.618 ----- 0.536 RESID 38 (R): 1.480 0.303 0.340 0.217 1.938 -0.090 RESID 39 (K): -1.215 1.185 1.281 0.638 0.995 -0.148 RESID 40 (T): -5.144 -0.004 2.012 -1.804 -0.150 -0.149 RESID 41 (G): -1.689 ----- 1.011 1.362 ----- 0.194 RESID 42 (Q): -2.975 0.107 0.674 -0.314 -0.409 -0.337 RESID 43 (A): 0.570 0.146 ----- 0.930 0.040 0.124 RESID 45 (G): ----- ----- 0.339 1.282 ----- 0.930 RESID 46 (F): -2.450 -0.730 -1.990 -0.881 -0.021 -1.193 RESID 47 (T): 1.715 -0.379 -1.716 -1.158 0.311 -0.361 RESID 48 (Y): 0.713 -0.355 2.318 -2.156 2.540 -0.027 RESID 49 (T): 1.585 -0.359 1.211 1.948 -0.207 1.088 RESID 50 (D): -0.182 -0.129 1.192 -0.273 -0.780 -0.150 RESID 51 (A): -0.562 0.038 1.038 0.900 0.678 -0.312 RESID 52 (N): 1.908 -0.078 1.439 0.300 1.689 0.869 RESID 53 (K): 0.928 -0.388 0.627 1.449 0.625 0.182 RESID 54 (N): -3.551 0.168 1.346 -0.519 0.645 0.454 RESID 55 (K): 5.168 0.413 1.846 1.889 0.602 -0.472 RESID 56 (G): -3.441 ----- 0.817 1.189 ----- -0.426 RESID 57 (I): -3.338 0.023 0.819 -1.564 0.696 -0.673 RESID 58 (T): 0.282 -0.072 0.746 0.624 0.457 0.011 RESID 59 (W): 2.912 0.280 -1.913 0.932 1.415 0.818 RESID 60 (K): -1.869 -0.469 -2.027 0.051 -1.028 -0.862 RESID 61 (E): 2.224 -0.700 0.161 3.512 -0.948 1.536 RESID 62 (E): -2.492 -0.275 0.889 1.537 0.790 0.935 RESID 63 (T): -2.812 0.220 1.286 -2.008 0.749 -1.238 RESID 64 (L): 1.197 -0.218 -0.127 1.002 0.697 0.962 RESID 65 (M): 0.468 -0.281 -0.525 -1.375 0.035 0.833 RESID 66 (E): 0.793 0.220 -0.829 -0.189 2.521 -1.153 RESID 67 (Y): 2.179 -0.435 -0.101 0.006 1.728 0.987 RESID 68 (L): -6.391 -1.422 -1.360 -0.769 -12.436 -0.356 RESID 69 (E): 3.139 -0.703 0.280 2.204 -0.325 -1.301 RESID 70 (N): -10.708 -0.550 ----- -0.125 -0.977 -0.539 RESID 71 (P): ----- 2.230 0.930 3.575 2.527 ----- RESID 72 (K): -1.950 1.043 0.037 0.693 1.202 1.338 RESID 73 (K): 1.826 0.391 0.769 -0.306 1.670 -0.247 RESID 74 (Y): 2.070 0.370 0.730 1.042 1.018 0.298 RESID 75 (I): -1.819 ----- ----- 1.175 ----- 1.877 RESID 76 (P): ----- 0.849 2.115 -0.153 0.097 ----- RESID 77 (G): -0.087 ----- 1.656 0.277 ----- 0.800 RESID 78 (T): -2.297 0.953 -1.266 -0.267 1.012 1.069 RESID 79 (K): -4.885 0.546 -0.097 -0.238 0.358 -0.484 RESID 80 (M): 0.348 -1.806 1.910 9.169 -0.551 1.331 RESID 81 (I): 8.528 0.650 0.792 -0.239 -2.297 0.116 RESID 82 (F): -0.865 -1.374 ----- 2.096 4.591 0.653 RESID 83 (A): ----- ----- ----- ----- 19.825 ----- RESID 84 (G): -8.460 ----- -1.877 -0.385 ----- -3.396 RESID 85 (I): 1.784 -0.233 -0.962 -2.212 -0.349 -0.491 RESID 86 (K): 3.652 -0.490 1.815 1.690 -0.946 -0.017 RESID 87 (K): -0.192 -0.354 ----- 2.476 ----- -0.050 RESID 88 (K): 6.476 -0.604 0.544 0.293 0.862 0.042 RESID 89 (T): -1.543 -0.244 -0.877 -0.261 0.465 -0.112 RESID 90 (E): -2.886 -0.077 -0.104 -1.746 0.952 -2.629 RESID 91 (R): 0.369 -0.943 -0.890 2.653 1.669 -0.542 RESID 92 (E): -2.500 -0.569 1.595 0.146 0.431 -0.526 RESID 93 (D): 2.776 -0.124 -1.109 1.268 -0.886 -0.225 RESID 94 (L): -0.339 -0.590 -0.290 0.606 -0.459 0.041 RESID 95 (I): 0.510 -0.729 -1.130 0.472 0.160 0.026 RESID 96 (A): -0.172 -0.013 1.861 0.192 -0.522 -0.472 RESID 97 (Y): -1.606 0.003 -0.991 0.613 -1.123 -0.071 RESID 98 (L): -0.988 -0.217 0.245 -0.421 0.376 0.135 RESID 99 (K): 6.383 -0.855 -0.795 0.712 0.240 0.824 RESID 100 (K): 0.868 -0.096 0.896 0.227 0.972 -0.472 RESID 101 (A): -1.523 -0.334 1.386 1.552 0.939 0.812 RESID 102 (T): -6.984 0.339 -2.253 -1.550 0.537 -0.257 RESID 103 (N): 2.088 0.160 -0.449 -0.712 2.308 -1.213 DATA CS_STAT_INFO N RMS: 1019.003 ppm Count: 94 Average Difference: 105.112 +/- 1019.002 ppm DATA CS_STAT_INFO HA RMS: 0.711 ppm Count: 108 Average Difference: 0.067 +/- 0.711 ppm DATA CS_STAT_INFO C RMS: 1023.940 ppm Count: 92 Average Difference: 106.252 +/- 1023.993 ppm DATA CS_STAT_INFO CA RMS: 992.144 ppm Count: 100 Average Difference: 98.702 +/- 992.196 ppm DATA CS_STAT_INFO CB RMS: 3.278 ppm Count: 85 Average Difference: -0.937 +/- 3.160 ppm DATA CS_STAT_INFO HN RMS: 1014.055 ppm Count: 97 Average Difference: 102.789 +/- 1014.073 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 122.195 3.132 RESID 2 (D): HA 4.746 4.746 5.092 -0.346 RESID 2 (D): C 176.061 176.061 175.773 0.288 RESID 2 (D): CA 53.144 53.144 53.449 -0.305 RESID 2 (D): CB 42.761 42.761 42.804 -0.043 RESID 2 (D): H 9.430 9.430 7.991 1.439 RESID 3 (V): N 124.442 124.442 125.684 -1.242 RESID 3 (V): HA 3.447 3.447 3.869 -0.422 RESID 3 (V): C 177.705 177.705 176.961 0.744 RESID 3 (V): CA 66.460 66.460 65.674 0.785 RESID 3 (V): CB 32.669 32.669 32.514 0.154 RESID 3 (V): H 8.549 8.549 8.788 -0.239 RESID 4 (E): N 120.767 120.767 119.479 1.288 RESID 4 (E): HA 4.008 4.008 4.180 -0.172 RESID 4 (E): C 180.435 180.435 178.380 2.055 RESID 4 (E): CA 59.058 59.058 59.748 -0.690 RESID 4 (E): CB 29.700 29.700 28.359 1.341 RESID 4 (E): H 8.068 8.068 8.787 -0.719 RESID 5 (K): N 121.422 121.422 120.048 1.374 RESID 5 (K): HA 3.856 3.856 4.204 -0.348 RESID 5 (K): C 180.659 180.659 178.856 1.803 RESID 5 (K): CA 59.831 59.831 58.312 1.519 RESID 5 (K): CB 33.106 33.106 32.030 1.076 RESID 5 (K): H 8.022 8.022 8.282 -0.260 RESID 6 (G): N 107.678 107.678 108.238 -0.560 RESID 6 (G): C 174.426 174.426 175.444 -1.018 RESID 6 (G): CA 46.997 46.997 46.891 0.106 RESID 6 (G): H 8.587 8.587 8.695 -0.108 RESID 7 (K): N 124.439 124.439 121.435 3.004 RESID 7 (K): HA 2.232 2.232 2.669 -0.437 RESID 7 (K): C 177.774 177.774 177.686 0.088 RESID 7 (K): CA 59.470 59.470 58.528 0.942 RESID 7 (K): CB 32.288 32.288 31.887 0.400 RESID 7 (K): H 7.978 7.978 7.402 0.576 RESID 8 (K): N 117.447 117.447 119.961 -2.514 RESID 8 (K): HA 3.850 3.850 4.047 -0.197 RESID 8 (K): C 179.607 179.607 178.911 0.696 RESID 8 (K): CA 59.706 59.706 59.361 0.345 RESID 8 (K): CB 32.498 32.498 32.346 0.152 RESID 8 (K): H 6.903 6.903 7.340 -0.437 RESID 9 (I): N 119.415 119.415 118.451 0.964 RESID 9 (I): HA 3.480 3.480 3.922 -0.442 RESID 9 (I): C 177.247 177.247 178.405 -1.158 RESID 9 (I): CA 64.988 64.988 64.636 0.352 RESID 9 (I): CB 37.682 37.682 37.625 0.057 RESID 9 (I): H 7.492 7.492 8.062 -0.570 RESID 10 (F): N 121.305 121.305 121.485 -0.180 RESID 10 (F): HA 3.416 3.416 4.372 -0.956 RESID 10 (F): C 178.987 178.987 177.043 1.944 RESID 10 (F): CA 63.111 63.111 61.005 2.106 RESID 10 (F): CB 39.903 39.903 39.469 0.434 RESID 10 (F): H 8.371 8.371 7.589 0.782 RESID 11 (V): N 121.877 121.877 116.133 5.744 RESID 11 (V): HA 3.818 3.818 3.209 0.609 RESID 11 (V): C 177.919 177.919 176.701 1.218 RESID 11 (V): CA 66.838 66.838 65.486 1.352 RESID 11 (V): CB 32.371 32.371 31.855 0.516 RESID 11 (V): H 8.840 8.840 8.146 0.694 RESID 12 (Q): N 117.713 117.713 115.403 2.310 RESID 12 (Q): HA 4.107 4.107 4.192 -0.085 RESID 12 (Q): C 178.518 178.518 177.028 1.490 RESID 12 (Q): CA 58.951 58.951 56.969 1.982 RESID 12 (Q): CB 29.917 29.917 29.144 0.773 RESID 12 (Q): H 7.801 7.801 7.597 0.204 RESID 13 (K): N 112.840 112.840 119.708 -6.868 RESID 13 (K): HA 4.286 4.286 4.473 -0.187 RESID 13 (K): C 176.952 176.952 176.998 -0.046 RESID 13 (K): CA 56.950 56.950 58.075 -1.125 RESID 13 (K): CB 35.089 35.089 33.866 1.223 RESID 13 (K): H 8.435 8.435 7.713 0.722 RESID 14 (C): N 115.465 115.465 116.941 -1.476 RESID 14 (C): HA 4.420 4.420 4.604 -0.184 RESID 14 (C): C 178.611 178.611 176.454 2.157 RESID 14 (C): CA 55.043 55.043 59.080 -4.037 RESID 14 (C): CB 37.820 37.820 28.222 9.598 RESID 14 (C): H 8.059 8.059 7.500 0.559 RESID 15 (A): N 123.801 123.801 123.474 0.327 RESID 15 (A): HA 5.926 5.926 3.566 2.360 RESID 15 (A): C 178.892 178.892 179.071 -0.179 RESID 15 (A): CA 55.549 55.549 54.575 0.974 RESID 15 (A): CB 20.741 20.741 17.435 3.306 RESID 15 (A): H 8.081 8.081 7.755 0.327 RESID 16 (Q): N 117.766 117.766 116.433 1.333 RESID 16 (Q): HA 4.677 4.677 3.814 0.863 RESID 16 (Q): C 178.004 178.004 176.462 1.542 RESID 16 (Q): CA 59.499 59.499 58.629 0.870 RESID 16 (Q): CB 29.153 29.153 28.663 0.490 RESID 16 (Q): H 9.882 9.882 8.343 1.539 RESID 17 (C): N 114.749 114.749 113.711 1.038 RESID 17 (C): HA 5.968 5.968 4.900 1.068 RESID 17 (C): C 175.926 175.926 173.316 2.610 RESID 17 (C): CA 58.348 58.348 56.831 1.518 RESID 17 (C): CB 36.453 36.453 26.862 9.591 RESID 17 (C): H 9.567 9.567 7.649 1.918 RESID 18 (X): N 119.043 119.043 9998.260 -9879.220 RESID 18 (X): C 177.337 177.337 9998.710 -9821.370 RESID 18 (X): CA 77.285 77.285 9998.670 -9921.380 RESID 18 (X): H 10.857 10.857 9998.160 -9987.300 RESID 19 (T): N 114.199 114.199 112.134 2.065 RESID 19 (T): HA 6.203 6.203 4.628 1.575 RESID 19 (T): C 176.450 176.450 174.698 1.752 RESID 19 (T): CA 61.172 61.172 62.376 -1.204 RESID 19 (T): CB 73.084 73.084 70.793 2.291 RESID 19 (T): H 10.573 10.573 8.865 1.708 RESID 20 (V): N 112.153 112.153 117.588 -5.435 RESID 20 (V): HA 4.974 4.974 3.668 1.306 RESID 20 (V): CA 62.595 62.595 63.964 -1.369 RESID 20 (V): CB 33.146 33.146 29.765 3.381 RESID 20 (V): H 8.850 8.850 8.407 0.443 RESID 21 (E): HA 4.623 4.623 4.895 -0.272 RESID 21 (E): C 178.385 178.385 175.794 2.591 RESID 21 (E): CA 57.443 57.443 52.887 4.556 RESID 21 (E): CB 30.716 30.716 32.077 -1.361 RESID 21 (E): H 9.468 9.468 7.791 1.677 RESID 22 (K): N 127.291 127.291 127.089 0.202 RESID 22 (K): HA 3.362 3.362 3.043 0.319 RESID 22 (K): C 178.455 178.455 177.480 0.975 RESID 22 (K): CA 58.772 58.772 57.505 1.267 RESID 22 (K): CB 31.922 31.922 32.239 -0.317 RESID 22 (K): H 9.046 9.046 8.698 0.348 RESID 23 (G): N 118.212 118.212 111.027 7.185 RESID 23 (G): C 175.300 175.300 174.294 1.006 RESID 23 (G): CA 45.495 45.495 45.310 0.185 RESID 23 (G): H 9.382 9.382 8.084 1.298 RESID 24 (G): N 108.270 108.270 109.232 -0.962 RESID 24 (G): C 173.098 173.098 172.948 0.150 RESID 24 (G): CA 45.296 45.296 44.721 0.575 RESID 24 (G): H 8.248 8.248 8.282 -0.034 RESID 25 (K): N 119.305 119.305 120.342 -1.037 RESID 25 (K): HA 4.226 4.226 4.333 -0.107 RESID 25 (K): C 179.741 179.741 174.957 4.784 RESID 25 (K): CA 56.405 56.405 54.604 1.801 RESID 25 (K): CB 34.069 34.069 33.727 0.342 RESID 25 (K): H 8.771 8.771 8.052 0.719 RESID 26 (H): N 122.542 122.542 120.878 1.664 RESID 26 (H): HA 5.015 5.015 4.550 0.465 RESID 26 (H): C 176.472 176.472 174.530 1.942 RESID 26 (H): CA 56.321 56.321 55.862 0.459 RESID 26 (H): CB 31.291 31.291 29.852 1.439 RESID 26 (H): H 8.819 8.819 7.881 0.938 RESID 27 (K): N 126.438 126.438 123.799 2.639 RESID 27 (K): HA 4.640 4.640 4.694 -0.054 RESID 27 (K): CA 55.438 55.438 55.515 -0.077 RESID 27 (K): H 8.140 8.140 7.914 0.226 RESID 28 (T): HA 3.037 3.037 4.064 -1.027 RESID 28 (T): C 172.334 172.334 173.236 -0.902 RESID 28 (T): CA 66.405 66.405 63.480 2.925 RESID 28 (T): CB 69.165 69.165 68.055 1.110 RESID 28 (T): H 7.895 7.895 9.069 -1.174 RESID 29 (G): N 100.174 100.174 104.263 -4.089 RESID 29 (G): CA 37.770 37.770 43.651 -5.881 RESID 29 (G): H 6.934 6.934 7.721 -0.787 RESID 30 (P): HA 3.711 3.711 4.601 -0.890 RESID 30 (P): C 178.203 178.203 175.727 2.476 RESID 30 (P): CA 60.233 60.233 61.401 -1.167 RESID 30 (P): CB 29.826 29.826 33.571 -3.745 RESID 31 (N): N 127.641 127.641 117.918 9.723 RESID 31 (N): HA 5.911 5.911 4.629 1.282 RESID 31 (N): C 177.382 177.382 176.282 1.100 RESID 31 (N): CA 56.396 56.396 52.718 3.678 RESID 31 (N): CB 41.700 41.700 38.529 3.171 RESID 31 (N): H 11.549 11.549 8.206 3.343 RESID 32 (L): N 122.593 122.593 121.316 1.277 RESID 32 (L): HA 4.966 4.966 4.290 0.676 RESID 32 (L): C 175.707 175.707 176.691 -0.984 RESID 32 (L): CA 54.644 54.644 53.375 1.269 RESID 32 (L): CB 44.788 44.788 39.894 4.894 RESID 32 (L): H 9.534 9.534 8.629 0.905 RESID 33 (H): N 120.713 120.713 120.401 0.312 RESID 33 (H): C 178.262 178.262 176.495 1.767 RESID 33 (H): CA 61.802 61.802 56.979 4.823 RESID 33 (H): H 8.070 8.070 7.388 0.682 RESID 34 (G): N 115.406 115.406 113.622 1.784 RESID 34 (G): C 174.580 174.580 174.824 -0.244 RESID 34 (G): CA 46.358 46.358 45.920 0.438 RESID 34 (G): H 8.969 8.969 8.569 0.400 RESID 35 (L): N 117.613 117.613 120.758 -3.145 RESID 35 (L): HA 3.593 3.593 4.336 -0.743 RESID 35 (L): C 177.238 177.238 177.333 -0.095 RESID 35 (L): CA 58.403 58.403 57.769 0.634 RESID 35 (L): CB 44.635 44.635 42.263 2.372 RESID 35 (L): H 7.114 7.114 7.908 -0.794 RESID 36 (F): N 112.666 112.666 116.231 -3.565 RESID 36 (F): HA 3.751 3.751 4.502 -0.751 RESID 36 (F): C 177.954 177.954 176.639 1.315 RESID 36 (F): CA 60.461 60.461 59.894 0.567 RESID 36 (F): CB 37.505 37.505 37.053 0.452 RESID 36 (F): H 8.604 8.604 8.309 0.295 RESID 37 (G): N 111.885 111.885 112.175 -0.290 RESID 37 (G): C 173.567 173.567 174.019 -0.452 RESID 37 (G): CA 45.263 45.263 44.649 0.614 RESID 37 (G): H 9.282 9.282 8.775 0.507 RESID 38 (R): N 124.259 124.259 122.385 1.874 RESID 38 (R): HA 4.618 4.618 4.256 0.362 RESID 38 (R): C 175.127 175.127 174.874 0.253 RESID 38 (R): CA 55.524 55.524 55.631 -0.107 RESID 38 (R): CB 33.658 33.658 31.610 2.048 RESID 38 (R): H 8.166 8.166 8.148 0.018 RESID 39 (K): N 121.624 121.624 121.296 0.328 RESID 39 (K): HA 4.875 4.875 3.858 1.017 RESID 39 (K): C 177.594 177.594 176.551 1.043 RESID 39 (K): CA 55.876 55.876 55.358 0.518 RESID 39 (K): CB 33.873 33.873 33.023 0.850 RESID 39 (K): H 8.066 8.066 7.989 0.077 RESID 40 (T): N 109.499 109.499 115.042 -5.543 RESID 40 (T): HA 4.139 4.139 4.273 -0.134 RESID 40 (T): C 176.908 176.908 175.127 1.781 RESID 40 (T): CA 61.858 61.858 63.445 -1.587 RESID 40 (T): CB 69.194 69.194 69.250 -0.056 RESID 40 (T): H 7.543 7.543 8.066 -0.523 RESID 41 (G): N 109.984 109.984 110.701 -0.717 RESID 41 (G): C 174.930 174.930 173.778 1.152 RESID 41 (G): CA 46.206 46.206 45.390 0.816 RESID 41 (G): H 9.139 9.139 8.948 0.191 RESID 42 (Q): N 113.478 113.478 117.316 -3.838 RESID 42 (Q): HA 4.401 4.401 4.429 -0.028 RESID 42 (Q): C 175.969 175.969 175.008 0.961 RESID 42 (Q): CA 54.940 54.940 55.003 -0.063 RESID 42 (Q): CB 30.233 30.233 30.401 -0.168 RESID 42 (Q): H 7.683 7.683 8.334 -0.651 RESID 43 (A): N 125.988 125.988 125.212 0.776 RESID 43 (A): HA 4.756 4.756 4.629 0.127 RESID 43 (A): CA 51.910 51.910 51.101 0.809 RESID 43 (A): CB 19.032 19.032 18.777 0.255 RESID 43 (A): H 8.037 8.037 8.224 -0.187 RESID 45 (G): C 172.874 172.874 172.721 0.153 RESID 45 (G): CA 46.173 46.173 44.942 1.231 RESID 45 (G): H 8.898 8.898 8.076 0.822 RESID 46 (F): N 120.026 120.026 119.087 0.939 RESID 46 (F): HA 3.640 3.640 4.729 -1.089 RESID 46 (F): C 173.430 173.430 173.939 -0.509 RESID 46 (F): CA 56.857 56.857 56.769 0.088 RESID 46 (F): CB 40.298 40.298 42.509 -2.211 RESID 46 (F): H 6.831 6.831 7.333 -0.502 RESID 47 (T): N 124.028 124.028 121.449 2.579 RESID 47 (T): HA 3.745 3.745 4.233 -0.488 RESID 47 (T): C 171.710 171.710 173.967 -2.257 RESID 47 (T): CA 61.398 61.398 62.146 -0.748 RESID 47 (T): CB 67.744 67.744 67.620 0.124 RESID 47 (T): H 6.703 6.703 7.319 -0.616 RESID 48 (Y): N 127.004 127.004 126.650 0.354 RESID 48 (Y): HA 4.079 4.079 4.507 -0.428 RESID 48 (Y): C 178.877 178.877 176.682 2.195 RESID 48 (Y): CA 57.975 57.975 59.358 -1.383 RESID 48 (Y): CB 41.924 41.924 39.188 2.736 RESID 48 (Y): H 7.958 7.958 7.901 0.057 RESID 49 (T): N 112.939 112.939 111.703 1.236 RESID 49 (T): HA 4.134 4.134 4.517 -0.383 RESID 49 (T): C 176.431 176.431 175.080 1.351 RESID 49 (T): CA 62.520 62.520 60.526 1.994 RESID 49 (T): CB 71.711 71.711 71.930 -0.219 RESID 49 (T): H 9.604 9.604 8.477 1.127 RESID 50 (D): N 123.168 123.168 122.605 0.563 RESID 50 (D): HA 4.220 4.220 4.289 -0.069 RESID 50 (D): C 178.458 178.458 177.394 1.064 RESID 50 (D): CA 57.728 57.728 57.906 -0.178 RESID 50 (D): CB 39.986 39.986 40.843 -0.857 RESID 50 (D): H 8.830 8.830 8.993 -0.163 RESID 51 (A): N 120.162 120.162 120.719 -0.557 RESID 51 (A): HA 4.155 4.155 4.100 0.055 RESID 51 (A): C 180.119 180.119 179.112 1.007 RESID 51 (A): CA 55.626 55.626 54.736 0.890 RESID 51 (A): CB 19.406 19.406 18.663 0.743 RESID 51 (A): H 8.043 8.043 8.405 -0.362 RESID 52 (N): N 117.588 117.588 115.455 2.133 RESID 52 (N): HA 4.661 4.661 4.685 -0.024 RESID 52 (N): C 179.386 179.386 177.823 1.563 RESID 52 (N): CA 55.377 55.377 55.039 0.338 RESID 52 (N): CB 40.692 40.692 38.839 1.853 RESID 52 (N): H 8.548 8.548 7.661 0.887 RESID 53 (K): N 121.697 121.697 120.397 1.300 RESID 53 (K): HA 3.723 3.723 4.207 -0.484 RESID 53 (K): C 177.884 177.884 177.232 0.652 RESID 53 (K): CA 59.869 59.869 58.184 1.685 RESID 53 (K): CB 32.737 32.737 32.224 0.513 RESID 53 (K): H 8.617 8.617 8.284 0.333 RESID 54 (N): N 113.128 113.128 116.355 -3.227 RESID 54 (N): HA 4.715 4.715 4.581 0.134 RESID 54 (N): C 176.487 176.487 175.198 1.289 RESID 54 (N): CA 53.587 53.587 54.139 -0.551 RESID 54 (N): CB 39.383 39.383 38.669 0.714 RESID 54 (N): H 8.155 8.155 7.777 0.378 RESID 55 (K): N 121.902 121.902 116.482 5.420 RESID 55 (K): HA 4.247 4.247 3.838 0.409 RESID 55 (K): C 178.095 178.095 175.548 2.547 RESID 55 (K): CA 58.631 58.631 56.775 1.856 RESID 55 (K): CB 30.548 30.548 30.027 0.521 RESID 55 (K): H 6.992 6.992 7.509 -0.517 RESID 56 (G): N 103.464 103.464 106.170 -2.706 RESID 56 (G): C 174.871 174.871 174.060 0.811 RESID 56 (G): CA 47.054 47.054 45.909 1.145 RESID 56 (G): H 7.814 7.814 8.147 -0.333 RESID 57 (I): N 111.554 111.554 113.828 -2.274 RESID 57 (I): HA 4.463 4.463 4.418 0.045 RESID 57 (I): C 174.390 174.390 173.890 0.500 RESID 57 (I): CA 58.054 58.054 58.744 -0.690 RESID 57 (I): CB 41.305 41.305 40.828 0.477 RESID 57 (I): H 6.520 6.520 7.308 -0.788 RESID 58 (T): N 116.798 116.798 116.900 -0.102 RESID 58 (T): HA 4.123 4.123 4.292 -0.169 RESID 58 (T): C 175.074 175.074 174.340 0.734 RESID 58 (T): CA 62.197 62.197 61.987 0.210 RESID 58 (T): CB 70.074 70.074 69.962 0.112 RESID 58 (T): H 8.234 8.234 8.224 0.010 RESID 59 (W): N 129.587 129.587 127.352 2.235 RESID 59 (W): HA 4.654 4.654 4.450 0.204 RESID 59 (W): C 174.014 174.014 175.996 -1.982 RESID 59 (W): CA 57.586 57.586 56.578 1.008 RESID 59 (W): CB 30.013 30.013 28.578 1.435 RESID 59 (W): H 8.719 8.719 8.287 0.432 RESID 60 (K): N 120.541 120.541 121.897 -1.356 RESID 60 (K): HA 4.267 4.267 4.674 -0.407 RESID 60 (K): C 174.984 174.984 176.912 -1.928 RESID 60 (K): CA 55.062 55.062 55.138 -0.076 RESID 60 (K): CB 34.414 34.414 35.357 -0.943 RESID 60 (K): H 7.963 7.963 8.714 -0.751 RESID 61 (E): N 123.394 123.394 121.265 2.129 RESID 61 (E): HA 3.605 3.605 4.330 -0.725 RESID 61 (E): C 178.295 178.295 178.338 -0.043 RESID 61 (E): CA 63.716 63.716 60.102 3.614 RESID 61 (E): CB 28.912 28.912 29.765 -0.853 RESID 61 (E): H 10.495 10.495 8.950 1.545 RESID 62 (E): N 114.897 114.897 117.470 -2.573 RESID 62 (E): HA 3.923 3.923 4.121 -0.198 RESID 62 (E): C 179.891 179.891 178.931 0.960 RESID 62 (E): CA 61.030 61.030 59.700 1.330 RESID 62 (E): CB 29.784 29.784 29.539 0.245 RESID 62 (E): H 9.539 9.539 8.474 1.065 RESID 63 (T): N 108.917 108.917 111.545 -2.628 RESID 63 (T): HA 4.334 4.334 4.146 0.188 RESID 63 (T): C 177.676 177.676 176.248 1.428 RESID 63 (T): CA 63.270 63.270 65.039 -1.769 RESID 63 (T): CB 69.394 69.394 68.743 0.651 RESID 63 (T): H 7.020 7.020 8.307 -1.287 RESID 64 (L): N 122.453 122.453 121.104 1.349 RESID 64 (L): HA 3.795 3.795 4.015 -0.220 RESID 64 (L): C 178.677 178.677 178.766 -0.089 RESID 64 (L): CA 58.403 58.403 57.219 1.184 RESID 64 (L): CB 42.505 42.505 41.816 0.689 RESID 64 (L): H 8.486 8.486 7.457 1.029 RESID 65 (M): N 118.821 118.821 118.736 0.085 RESID 65 (M): HA 3.612 3.612 3.910 -0.298 RESID 65 (M): C 177.829 177.829 178.368 -0.539 RESID 65 (M): CA 58.337 58.337 59.792 -1.455 RESID 65 (M): CB 32.070 32.070 32.144 -0.074 RESID 65 (M): H 8.201 8.201 7.390 0.811 RESID 66 (E): N 118.013 118.013 116.943 1.070 RESID 66 (E): HA 4.329 4.329 4.085 0.244 RESID 66 (E): C 177.843 177.843 178.806 -0.963 RESID 66 (E): CA 58.500 58.500 58.927 -0.427 RESID 66 (E): CB 31.176 31.176 29.086 2.090 RESID 66 (E): H 6.614 6.614 7.853 -1.239 RESID 67 (Y): N 121.476 121.476 120.542 0.934 RESID 67 (Y): HA 3.958 3.958 4.139 -0.181 RESID 67 (Y): C 177.174 177.174 177.524 -0.350 RESID 67 (Y): CA 60.431 60.431 60.668 -0.237 RESID 67 (Y): CB 40.597 40.597 38.457 2.140 RESID 67 (Y): H 8.055 8.055 7.152 0.903 RESID 68 (L): N 111.349 111.349 118.690 -7.341 RESID 68 (L): HA 2.573 2.573 3.917 -1.344 RESID 68 (L): C 176.974 176.974 178.519 -1.545 RESID 68 (L): CA 55.952 55.952 56.846 -0.894 RESID 68 (L): CB 29.589 29.589 41.851 -12.262 RESID 68 (L): H 8.057 8.057 8.455 -0.398 RESID 69 (E): N 119.386 119.386 118.120 1.266 RESID 69 (E): HA 3.823 3.823 4.364 -0.541 RESID 69 (E): C 176.671 176.671 176.664 0.007 RESID 69 (E): CA 58.972 58.972 58.121 0.851 RESID 69 (E): CB 29.991 29.991 30.301 -0.310 RESID 69 (E): H 6.780 6.780 8.019 -1.239 RESID 70 (N): N 105.939 105.939 116.324 -10.385 RESID 70 (N): HA 4.335 4.335 4.913 -0.578 RESID 70 (N): CA 52.079 52.079 51.927 0.152 RESID 70 (N): CB 38.200 38.200 38.948 -0.748 RESID 70 (N): H 6.648 6.648 7.308 -0.660 RESID 71 (P): HA 5.411 5.411 3.146 2.265 RESID 71 (P): C 178.905 178.905 177.964 0.941 RESID 71 (P): CA 68.134 68.134 64.871 3.263 RESID 71 (P): CB 34.099 34.099 31.567 2.532 RESID 72 (K): N 115.879 115.879 117.356 -1.477 RESID 72 (K): HA 5.203 5.203 4.063 1.140 RESID 72 (K): C 178.668 178.668 178.751 -0.083 RESID 72 (K): CA 59.533 59.533 58.856 0.677 RESID 72 (K): CB 33.194 33.194 31.817 1.377 RESID 72 (K): H 9.396 9.396 8.344 1.052 RESID 73 (K): N 119.836 119.836 118.259 1.577 RESID 73 (K): HA 4.453 4.453 4.077 0.376 RESID 73 (K): C 179.369 179.369 178.217 1.152 RESID 73 (K): CA 58.516 58.516 58.840 -0.324 RESID 73 (K): CB 33.855 33.855 32.172 1.683 RESID 73 (K): H 7.781 7.781 7.860 -0.079 RESID 74 (Y): N 120.782 120.782 118.163 2.619 RESID 74 (Y): HA 4.732 4.732 4.355 0.377 RESID 74 (Y): C 176.660 176.660 176.185 0.475 RESID 74 (Y): CA 62.128 62.128 61.416 0.712 RESID 74 (Y): CB 40.920 40.920 40.150 0.770 RESID 74 (Y): H 8.096 8.096 7.783 0.313 RESID 75 (I): N 115.452 115.452 117.878 -2.426 RESID 75 (I): CA 60.018 60.018 58.822 1.196 RESID 75 (I): H 9.422 9.422 7.666 1.756 RESID 76 (P): HA 5.179 5.179 4.349 0.830 RESID 76 (P): C 179.422 179.422 177.566 1.856 RESID 76 (P): CA 64.964 64.964 64.328 0.636 RESID 76 (P): CB 31.841 31.841 31.886 -0.045 RESID 77 (G): N 111.897 111.897 112.924 -1.027 RESID 77 (G): C 176.491 176.491 175.093 1.398 RESID 77 (G): CA 45.161 45.161 44.767 0.395 RESID 77 (G): H 9.324 9.324 8.344 0.980 RESID 78 (T): N 115.453 115.453 118.268 -2.815 RESID 78 (T): HA 5.253 5.253 4.289 0.964 RESID 78 (T): C 173.519 173.519 174.646 -1.127 RESID 78 (T): CA 62.269 62.269 62.652 -0.383 RESID 78 (T): CB 71.000 71.000 70.015 0.985 RESID 78 (T): H 8.977 8.977 7.928 1.049 RESID 79 (K): N 124.047 124.047 130.041 -5.994 RESID 79 (K): HA 4.906 4.906 4.368 0.538 RESID 79 (K): C 175.167 175.167 175.250 -0.083 RESID 79 (K): CA 55.692 55.692 56.442 -0.750 RESID 79 (K): CB 32.367 32.367 32.048 0.319 RESID 79 (K): H 8.233 8.233 8.736 -0.503 RESID 80 (M): N 123.146 123.146 123.351 -0.205 RESID 80 (M): HA 2.801 2.801 4.621 -1.820 RESID 80 (M): C 175.469 175.469 173.462 2.007 RESID 80 (M): CA 64.697 64.697 55.674 9.023 RESID 80 (M): CB 33.818 33.818 34.104 -0.286 RESID 80 (M): H 9.208 9.208 7.883 1.325 RESID 81 (I): N 135.607 135.607 126.668 8.939 RESID 81 (I): HA 5.050 5.050 4.421 0.629 RESID 81 (I): C 175.576 175.576 174.794 0.782 RESID 81 (I): CA 61.361 61.361 61.647 -0.286 RESID 81 (I): CB 35.892 35.892 38.252 -2.360 RESID 81 (I): H 8.516 8.516 8.418 0.098 RESID 82 (F): N 126.603 126.603 127.531 -0.928 RESID 82 (F): HA 3.520 3.520 4.891 -1.371 RESID 82 (F): CA 59.849 59.849 57.819 2.030 RESID 82 (F): CB 44.420 44.420 39.865 4.555 RESID 82 (F): H 8.928 8.928 8.319 0.609 RESID 83 (A): CB 40.141 40.141 20.163 19.978 RESID 84 (G): N 100.443 100.443 109.782 -9.339 RESID 84 (G): C 172.206 172.206 173.301 -1.095 RESID 84 (G): CA 43.506 43.506 44.070 -0.564 RESID 84 (G): H 4.719 4.719 8.375 -3.656 RESID 85 (I): N 121.145 121.145 118.613 2.532 RESID 85 (I): HA 3.841 3.841 4.279 -0.438 RESID 85 (I): C 175.135 175.135 176.011 -0.876 RESID 85 (I): CA 59.341 59.341 60.556 -1.215 RESID 85 (I): CB 39.221 39.221 41.291 -2.070 RESID 85 (I): H 7.972 7.972 7.612 0.360 RESID 86 (K): N 127.686 127.686 124.925 2.761 RESID 86 (K): HA 3.935 3.935 4.512 -0.577 RESID 86 (K): C 178.878 178.878 177.152 1.726 RESID 86 (K): CA 58.742 58.742 56.697 2.045 RESID 86 (K): CB 32.805 32.805 33.312 -0.507 RESID 86 (K): H 8.407 8.407 8.354 0.053 RESID 87 (K): N 120.624 120.624 121.564 -0.940 RESID 87 (K): HA 4.125 4.125 4.462 -0.337 RESID 87 (K): CA 57.666 57.666 55.406 2.260 RESID 87 (K): H 8.192 8.192 8.159 0.033 RESID 88 (K): N 129.496 129.496 123.732 5.764 RESID 88 (K): HA 3.470 3.470 3.987 -0.517 RESID 88 (K): C 178.422 178.422 178.229 0.193 RESID 88 (K): CA 60.893 60.893 60.880 0.013 RESID 88 (K): CB 32.773 32.773 32.150 0.623 RESID 88 (K): H 8.953 8.953 8.917 0.036 RESID 89 (T): N 110.431 110.431 110.700 -0.269 RESID 89 (T): HA 3.886 3.886 4.094 -0.208 RESID 89 (T): C 176.160 176.160 176.771 -0.611 RESID 89 (T): CA 65.219 65.219 65.160 0.059 RESID 89 (T): CB 68.202 68.202 68.292 -0.090 RESID 89 (T): H 8.168 8.168 8.265 -0.097 RESID 90 (E): N 119.164 119.164 122.392 -3.228 RESID 90 (E): HA 3.942 3.942 4.014 -0.072 RESID 90 (E): C 178.756 178.756 178.898 -0.142 RESID 90 (E): CA 58.680 58.680 60.183 -1.503 RESID 90 (E): CB 30.317 30.317 29.501 0.816 RESID 90 (E): H 6.051 6.051 8.470 -2.419 RESID 91 (R): N 117.465 117.465 117.028 0.437 RESID 91 (R): HA 3.179 3.179 4.135 -0.956 RESID 91 (R): C 177.637 177.637 178.505 -0.868 RESID 91 (R): CA 61.720 61.720 59.105 2.615 RESID 91 (R): CB 31.311 31.311 29.934 1.377 RESID 91 (R): H 7.096 7.096 7.469 -0.373 RESID 92 (E): N 118.048 118.048 121.093 -3.045 RESID 92 (E): HA 3.533 3.533 4.089 -0.556 RESID 92 (E): C 180.174 180.174 178.563 1.611 RESID 92 (E): CA 59.783 59.783 59.413 0.370 RESID 92 (E): CB 29.837 29.837 29.191 0.646 RESID 92 (E): H 8.252 8.252 8.804 -0.552 RESID 93 (D): N 123.093 123.093 120.194 2.899 RESID 93 (D): HA 4.454 4.454 4.478 -0.024 RESID 93 (D): C 177.791 177.791 178.642 -0.851 RESID 93 (D): CA 58.371 58.371 57.394 0.977 RESID 93 (D): CB 39.567 39.567 40.463 -0.896 RESID 93 (D): H 8.177 8.177 8.410 -0.233 RESID 94 (L): N 121.052 121.052 121.402 -0.350 RESID 94 (L): HA 3.772 3.772 4.204 -0.432 RESID 94 (L): C 178.413 178.413 178.729 -0.316 RESID 94 (L): CA 58.472 58.472 57.910 0.562 RESID 94 (L): CB 41.515 41.515 42.001 -0.486 RESID 94 (L): H 7.942 7.942 7.838 0.104 RESID 95 (I): N 119.807 119.807 119.230 0.577 RESID 95 (I): HA 3.070 3.070 3.803 -0.733 RESID 95 (I): C 176.377 176.377 177.523 -1.146 RESID 95 (I): CA 66.087 66.087 65.567 0.520 RESID 95 (I): CB 37.798 37.798 37.645 0.153 RESID 95 (I): H 8.388 8.388 8.355 0.033 RESID 96 (A): N 123.152 123.152 123.326 -0.174 RESID 96 (A): HA 3.891 3.891 4.000 -0.109 RESID 96 (A): C 180.944 180.944 179.049 1.895 RESID 96 (A): CA 55.411 55.411 54.819 0.592 RESID 96 (A): CB 17.600 17.600 18.462 -0.862 RESID 96 (A): H 7.768 7.768 8.169 -0.401 RESID 97 (Y): N 118.271 118.271 119.335 -1.064 RESID 97 (Y): HA 4.124 4.124 4.268 -0.144 RESID 97 (Y): C 176.502 176.502 176.923 -0.421 RESID 97 (Y): CA 62.043 62.043 60.641 1.402 RESID 97 (Y): CB 37.649 37.649 39.233 -1.584 RESID 97 (Y): H 7.909 7.909 7.838 0.071 RESID 98 (L): N 119.198 119.198 120.276 -1.078 RESID 98 (L): HA 3.317 3.317 3.552 -0.235 RESID 98 (L): C 179.347 179.347 179.145 0.202 RESID 98 (L): CA 57.975 57.975 58.434 -0.460 RESID 98 (L): CB 42.100 42.100 41.701 0.399 RESID 98 (L): H 8.706 8.706 8.558 0.148 RESID 99 (K): N 124.160 124.160 118.771 5.389 RESID 99 (K): HA 2.469 2.469 3.527 -1.058 RESID 99 (K): C 177.135 177.135 178.017 -0.882 RESID 99 (K): CA 59.569 59.569 58.958 0.611 RESID 99 (K): CB 32.273 32.273 31.978 0.295 RESID 99 (K): H 8.801 8.801 8.034 0.767 RESID 100 (K): N 117.416 117.416 116.535 0.881 RESID 100 (K): HA 4.058 4.058 4.053 0.005 RESID 100 (K): C 178.925 178.925 178.397 0.528 RESID 100 (K): CA 58.206 58.206 58.498 -0.292 RESID 100 (K): CB 33.716 33.716 32.555 1.161 RESID 100 (K): H 6.728 6.728 7.307 -0.579 RESID 101 (A): N 119.942 119.942 121.399 -1.457 RESID 101 (A): HA 4.017 4.017 4.132 -0.115 RESID 101 (A): C 180.023 180.023 178.869 1.154 RESID 101 (A): CA 55.191 55.191 54.353 0.838 RESID 101 (A): CB 19.281 19.281 17.898 1.383 RESID 101 (A): H 8.600 8.600 7.907 0.693 RESID 102 (T): N 102.435 102.435 110.297 -7.862 RESID 102 (T): HA 4.580 4.580 4.334 0.246 RESID 102 (T): C 173.419 173.419 175.345 -1.926 RESID 102 (T): CA 62.434 62.434 64.108 -1.674 RESID 102 (T): CB 69.700 69.700 68.943 0.757 RESID 102 (T): H 7.874 7.874 8.162 -0.288 RESID 103 (N): N 119.206 119.206 118.117 1.089 RESID 103 (N): HA 4.922 4.922 4.754 0.168 RESID 103 (N): C 174.247 174.247 174.701 -0.454 RESID 103 (N): CA 53.053 53.053 53.820 -0.767 RESID 103 (N): CB 42.095 42.095 39.813 2.281 RESID 103 (N): H 7.110 7.110 8.085 -0.975 N HA C CA CB H RESID 3 (V): -1.242 -0.422 0.744 0.785 0.154 -0.239 RESID 4 (E): 1.288 -0.172 2.055 -0.690 1.341 -0.719 RESID 5 (K): 1.374 -0.348 1.803 1.519 1.076 -0.260 RESID 6 (G): -0.560 ----- -1.018 0.106 ----- -0.108 RESID 7 (K): 3.004 -0.437 0.088 0.942 0.400 0.576 RESID 8 (K): -2.514 -0.197 0.696 0.345 0.152 -0.437 RESID 9 (I): 0.964 -0.442 -1.158 0.352 0.057 -0.570 RESID 10 (F): -0.180 -0.956 1.944 2.106 0.434 0.782 RESID 11 (V): 5.744 0.609 1.218 1.352 0.516 0.694 RESID 12 (Q): 2.310 -0.085 1.490 1.982 0.773 0.204 RESID 13 (K): -6.868 -0.187 -0.046 -1.125 1.223 0.722 RESID 14 (C): -1.476 -0.184 2.157 -4.037 9.598 0.559 RESID 15 (A): 0.327 2.360 -0.179 0.974 3.306 0.327 RESID 16 (Q): 1.333 0.863 1.542 0.870 0.490 1.539 RESID 17 (C): 1.038 1.068 2.610 1.518 9.591 1.918 RESID 18 (X): -9879.220 ----- -9821.370 -9921.380 ----- -9987.300 RESID 19 (T): 2.065 1.575 1.752 -1.204 2.291 1.708 RESID 20 (V): -5.435 1.306 ----- -1.369 3.381 0.443 RESID 21 (E): ----- -0.272 2.591 4.556 -1.361 1.677 RESID 22 (K): 0.202 0.319 0.975 1.267 -0.317 0.348 RESID 23 (G): 7.185 ----- 1.006 0.185 ----- 1.298 RESID 24 (G): -0.962 ----- 0.150 0.575 ----- -0.034 RESID 25 (K): -1.037 -0.107 4.784 1.801 0.342 0.719 RESID 26 (H): 1.664 0.465 1.942 0.459 1.439 0.938 RESID 27 (K): 2.639 -0.054 ----- -0.077 ----- 0.226 RESID 28 (T): ----- -1.027 -0.902 2.925 1.110 -1.174 RESID 29 (G): -4.089 ----- ----- -5.881 ----- -0.787 RESID 30 (P): ----- -0.890 2.476 -1.167 -3.745 ----- RESID 31 (N): 9.723 1.282 1.100 3.678 3.171 3.343 RESID 32 (L): 1.277 0.676 -0.984 1.269 4.894 0.905 RESID 33 (H): 0.312 ----- 1.767 4.823 ----- 0.682 RESID 34 (G): 1.784 ----- -0.244 0.438 ----- 0.400 RESID 35 (L): -3.145 -0.743 -0.095 0.634 2.372 -0.794 RESID 36 (F): -3.565 -0.751 1.315 0.567 0.452 0.295 RESID 37 (G): -0.290 ----- -0.452 0.614 ----- 0.507 RESID 38 (R): 1.874 0.362 0.253 -0.107 2.048 0.018 RESID 39 (K): 0.328 1.017 1.043 0.518 0.850 0.077 RESID 40 (T): -5.543 -0.134 1.781 -1.587 -0.056 -0.523 RESID 41 (G): -0.717 ----- 1.152 0.816 ----- 0.191 RESID 42 (Q): -3.838 -0.028 0.961 -0.063 -0.168 -0.651 RESID 43 (A): 0.776 0.127 ----- 0.809 0.255 -0.187 RESID 45 (G): ----- ----- 0.153 1.231 ----- 0.822 RESID 46 (F): 0.939 -1.089 -0.509 0.088 -2.211 -0.502 RESID 47 (T): 2.579 -0.488 -2.257 -0.748 0.124 -0.616 RESID 48 (Y): 0.354 -0.428 2.195 -1.383 2.736 0.057 RESID 49 (T): 1.236 -0.383 1.351 1.994 -0.219 1.127 RESID 50 (D): 0.563 -0.069 1.064 -0.178 -0.857 -0.163 RESID 51 (A): -0.557 0.055 1.007 0.890 0.743 -0.362 RESID 52 (N): 2.133 -0.024 1.563 0.338 1.853 0.887 RESID 53 (K): 1.300 -0.484 0.652 1.685 0.513 0.333 RESID 54 (N): -3.227 0.134 1.289 -0.551 0.714 0.378 RESID 55 (K): 5.420 0.409 2.547 1.856 0.521 -0.517 RESID 56 (G): -2.706 ----- 0.811 1.145 ----- -0.333 RESID 57 (I): -2.274 0.045 0.500 -0.690 0.477 -0.788 RESID 58 (T): -0.102 -0.169 0.734 0.210 0.112 0.010 RESID 59 (W): 2.235 0.204 -1.982 1.008 1.435 0.432 RESID 60 (K): -1.356 -0.407 -1.928 -0.076 -0.943 -0.751 RESID 61 (E): 2.129 -0.725 -0.043 3.614 -0.853 1.545 RESID 62 (E): -2.573 -0.198 0.960 1.330 0.245 1.065 RESID 63 (T): -2.628 0.188 1.428 -1.769 0.651 -1.287 RESID 64 (L): 1.349 -0.220 -0.089 1.184 0.689 1.029 RESID 65 (M): 0.085 -0.298 -0.539 -1.455 -0.074 0.811 RESID 66 (E): 1.070 0.244 -0.963 -0.427 2.090 -1.239 RESID 67 (Y): 0.934 -0.181 -0.350 -0.237 2.140 0.903 RESID 68 (L): -7.341 -1.344 -1.545 -0.894 -12.262 -0.398 RESID 69 (E): 1.266 -0.541 0.007 0.851 -0.310 -1.239 RESID 70 (N): -10.385 -0.578 ----- 0.152 -0.748 -0.660 RESID 71 (P): ----- 2.265 0.941 3.263 2.532 ----- RESID 72 (K): -1.477 1.140 -0.083 0.677 1.377 1.052 RESID 73 (K): 1.577 0.376 1.152 -0.324 1.683 -0.079 RESID 74 (Y): 2.619 0.377 0.475 0.712 0.770 0.313 RESID 75 (I): -2.426 ----- ----- 1.196 ----- 1.756 RESID 76 (P): ----- 0.830 1.856 0.636 -0.045 ----- RESID 77 (G): -1.027 ----- 1.398 0.395 ----- 0.980 RESID 78 (T): -2.815 0.964 -1.127 -0.383 0.985 1.049 RESID 79 (K): -5.994 0.538 -0.083 -0.750 0.319 -0.503 RESID 80 (M): -0.205 -1.820 2.007 9.023 -0.286 1.325 RESID 81 (I): 8.939 0.629 0.782 -0.286 -2.360 0.098 RESID 82 (F): -0.928 -1.371 ----- 2.030 4.555 0.609 RESID 83 (A): ----- ----- ----- ----- 19.978 ----- RESID 84 (G): -9.339 ----- -1.095 -0.564 ----- -3.656 RESID 85 (I): 2.532 -0.438 -0.876 -1.215 -2.070 0.360 RESID 86 (K): 2.761 -0.577 1.726 2.045 -0.507 0.053 RESID 87 (K): -0.940 -0.337 ----- 2.260 ----- 0.033 RESID 88 (K): 5.764 -0.517 0.193 0.013 0.623 0.036 RESID 89 (T): -0.269 -0.208 -0.611 0.059 -0.090 -0.097 RESID 90 (E): -3.228 -0.072 -0.142 -1.503 0.816 -2.419 RESID 91 (R): 0.437 -0.956 -0.868 2.615 1.377 -0.373 RESID 92 (E): -3.045 -0.556 1.611 0.370 0.646 -0.552 RESID 93 (D): 2.899 -0.024 -0.851 0.977 -0.896 -0.233 RESID 94 (L): -0.350 -0.432 -0.316 0.562 -0.486 0.104 RESID 95 (I): 0.577 -0.733 -1.146 0.520 0.153 0.033 RESID 96 (A): -0.174 -0.109 1.895 0.592 -0.862 -0.401 RESID 97 (Y): -1.064 -0.144 -0.421 1.402 -1.584 0.071 RESID 98 (L): -1.078 -0.235 0.202 -0.460 0.399 0.148 RESID 99 (K): 5.389 -1.058 -0.882 0.611 0.295 0.767 RESID 100 (K): 0.881 0.005 0.528 -0.292 1.161 -0.579 RESID 101 (A): -1.457 -0.115 1.154 0.838 1.383 0.693 RESID 102 (T): -7.862 0.246 -1.926 -1.674 0.757 -0.288 RESID 103 (N): 1.089 0.168 -0.454 -0.767 2.281 -0.975 DATA CS_STAT_INFO N RMS: 1018.969 ppm Count: 94 Average Difference: 105.193 +/- 1018.959 ppm DATA CS_STAT_INFO HA RMS: 0.708 ppm Count: 108 Average Difference: 0.063 +/- 0.709 ppm DATA CS_STAT_INFO C RMS: 1023.950 ppm Count: 92 Average Difference: 106.236 +/- 1024.004 ppm DATA CS_STAT_INFO CA RMS: 992.140 ppm Count: 100 Average Difference: 98.685 +/- 992.193 ppm DATA CS_STAT_INFO CB RMS: 3.298 ppm Count: 85 Average Difference: -0.888 +/- 3.195 ppm DATA CS_STAT_INFO HN RMS: 1014.057 ppm Count: 97 Average Difference: 102.798 +/- 1014.074 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 125.071 0.256 RESID 2 (D): HA 4.746 4.746 4.962 -0.216 RESID 2 (D): C 176.061 176.061 175.724 0.337 RESID 2 (D): CA 53.144 53.144 53.955 -0.811 RESID 2 (D): CB 42.761 42.761 43.534 -0.773 RESID 2 (D): H 9.430 9.430 7.791 1.639 RESID 3 (V): N 124.442 124.442 125.100 -0.658 RESID 3 (V): HA 3.447 3.447 3.833 -0.386 RESID 3 (V): C 177.705 177.705 176.935 0.770 RESID 3 (V): CA 66.460 66.460 65.549 0.911 RESID 3 (V): CB 32.669 32.669 32.440 0.230 RESID 3 (V): H 8.549 8.549 8.657 -0.108 RESID 4 (E): N 120.767 120.767 120.670 0.097 RESID 4 (E): HA 4.008 4.008 4.173 -0.165 RESID 4 (E): C 180.435 180.435 178.329 2.106 RESID 4 (E): CA 59.058 59.058 59.916 -0.858 RESID 4 (E): CB 29.700 29.700 28.947 0.753 RESID 4 (E): H 8.068 8.068 8.520 -0.452 RESID 5 (K): N 121.422 121.422 119.828 1.594 RESID 5 (K): HA 3.856 3.856 4.161 -0.305 RESID 5 (K): C 180.659 180.659 178.782 1.877 RESID 5 (K): CA 59.831 59.831 58.526 1.304 RESID 5 (K): CB 33.106 33.106 31.743 1.363 RESID 5 (K): H 8.022 8.022 8.289 -0.267 RESID 6 (G): N 107.678 107.678 108.283 -0.605 RESID 6 (G): C 174.426 174.426 175.561 -1.135 RESID 6 (G): CA 46.997 46.997 47.131 -0.134 RESID 6 (G): H 8.587 8.587 8.670 -0.083 RESID 7 (K): N 124.439 124.439 121.517 2.922 RESID 7 (K): HA 2.232 2.232 2.531 -0.299 RESID 7 (K): C 177.774 177.774 177.762 0.012 RESID 7 (K): CA 59.470 59.470 58.564 0.906 RESID 7 (K): CB 32.288 32.288 31.894 0.394 RESID 7 (K): H 7.978 7.978 7.415 0.563 RESID 8 (K): N 117.447 117.447 119.939 -2.492 RESID 8 (K): HA 3.850 3.850 4.035 -0.185 RESID 8 (K): C 179.607 179.607 178.971 0.636 RESID 8 (K): CA 59.706 59.706 59.369 0.337 RESID 8 (K): CB 32.498 32.498 32.348 0.150 RESID 8 (K): H 6.903 6.903 7.307 -0.404 RESID 9 (I): N 119.415 119.415 118.362 1.053 RESID 9 (I): HA 3.480 3.480 3.911 -0.431 RESID 9 (I): C 177.247 177.247 178.360 -1.113 RESID 9 (I): CA 64.988 64.988 64.687 0.301 RESID 9 (I): CB 37.682 37.682 37.656 0.026 RESID 9 (I): H 7.492 7.492 8.249 -0.757 RESID 10 (F): N 121.305 121.305 121.668 -0.363 RESID 10 (F): HA 3.416 3.416 4.368 -0.952 RESID 10 (F): C 178.987 178.987 177.115 1.872 RESID 10 (F): CA 63.111 63.111 61.109 2.002 RESID 10 (F): CB 39.903 39.903 39.587 0.316 RESID 10 (F): H 8.371 8.371 7.624 0.747 RESID 11 (V): N 121.877 121.877 117.528 4.349 RESID 11 (V): HA 3.818 3.818 3.314 0.504 RESID 11 (V): C 177.919 177.919 176.672 1.247 RESID 11 (V): CA 66.838 66.838 65.280 1.558 RESID 11 (V): CB 32.371 32.371 31.154 1.217 RESID 11 (V): H 8.840 8.840 8.273 0.567 RESID 12 (Q): N 117.713 117.713 115.868 1.845 RESID 12 (Q): HA 4.107 4.107 4.220 -0.113 RESID 12 (Q): C 178.518 178.518 177.164 1.354 RESID 12 (Q): CA 58.951 58.951 56.838 2.113 RESID 12 (Q): CB 29.917 29.917 29.199 0.718 RESID 12 (Q): H 7.801 7.801 7.574 0.227 RESID 13 (K): N 112.840 112.840 119.334 -6.494 RESID 13 (K): HA 4.286 4.286 4.613 -0.327 RESID 13 (K): C 176.952 176.952 177.078 -0.126 RESID 13 (K): CA 56.950 56.950 58.544 -1.594 RESID 13 (K): CB 35.089 35.089 34.088 1.001 RESID 13 (K): H 8.435 8.435 7.813 0.622 RESID 14 (C): N 115.465 115.465 117.161 -1.696 RESID 14 (C): HA 4.420 4.420 4.648 -0.228 RESID 14 (C): C 178.611 178.611 176.478 2.133 RESID 14 (C): CA 55.043 55.043 59.093 -4.050 RESID 14 (C): CB 37.820 37.820 28.334 9.486 RESID 14 (C): H 8.059 8.059 7.546 0.513 RESID 15 (A): N 123.801 123.801 122.892 0.909 RESID 15 (A): HA 5.926 5.926 3.618 2.308 RESID 15 (A): C 178.892 178.892 179.819 -0.927 RESID 15 (A): CA 55.549 55.549 54.489 1.060 RESID 15 (A): CB 20.741 20.741 17.433 3.308 RESID 15 (A): H 8.081 8.081 7.688 0.393 RESID 16 (Q): N 117.766 117.766 117.644 0.122 RESID 16 (Q): HA 4.677 4.677 3.896 0.781 RESID 16 (Q): C 178.004 178.004 176.590 1.414 RESID 16 (Q): CA 59.499 59.499 58.161 1.338 RESID 16 (Q): CB 29.153 29.153 28.727 0.426 RESID 16 (Q): H 9.882 9.882 8.410 1.472 RESID 17 (C): N 114.749 114.749 115.150 -0.401 RESID 17 (C): HA 5.968 5.968 4.988 0.980 RESID 17 (C): C 175.926 175.926 173.096 2.830 RESID 17 (C): CA 58.348 58.348 56.935 1.413 RESID 17 (C): CB 36.453 36.453 27.957 8.496 RESID 17 (C): H 9.567 9.567 7.815 1.752 RESID 18 (X): N 119.043 119.043 9998.860 -9879.820 RESID 18 (X): C 177.337 177.337 9998.440 -9821.100 RESID 18 (X): CA 77.285 77.285 9998.830 -9921.540 RESID 18 (X): H 10.857 10.857 9998.220 -9987.360 RESID 19 (T): N 114.199 114.199 111.635 2.564 RESID 19 (T): HA 6.203 6.203 4.580 1.623 RESID 19 (T): C 176.450 176.450 174.871 1.579 RESID 19 (T): CA 61.172 61.172 62.551 -1.379 RESID 19 (T): CB 73.084 73.084 71.042 2.042 RESID 19 (T): H 10.573 10.573 8.766 1.807 RESID 20 (V): N 112.153 112.153 118.061 -5.908 RESID 20 (V): HA 4.974 4.974 3.715 1.259 RESID 20 (V): CA 62.595 62.595 64.092 -1.497 RESID 20 (V): CB 33.146 33.146 29.531 3.615 RESID 20 (V): H 8.850 8.850 8.429 0.421 RESID 21 (E): HA 4.623 4.623 4.932 -0.309 RESID 21 (E): C 178.385 178.385 176.341 2.044 RESID 21 (E): CA 57.443 57.443 53.172 4.271 RESID 21 (E): CB 30.716 30.716 31.390 -0.674 RESID 21 (E): H 9.468 9.468 7.800 1.668 RESID 22 (K): N 127.291 127.291 126.802 0.489 RESID 22 (K): HA 3.362 3.362 3.027 0.335 RESID 22 (K): C 178.455 178.455 177.190 1.265 RESID 22 (K): CA 58.772 58.772 57.508 1.264 RESID 22 (K): CB 31.922 31.922 31.945 -0.023 RESID 22 (K): H 9.046 9.046 8.662 0.384 RESID 23 (G): N 118.212 118.212 111.718 6.494 RESID 23 (G): C 175.300 175.300 174.013 1.287 RESID 23 (G): CA 45.495 45.495 45.043 0.452 RESID 23 (G): H 9.382 9.382 8.046 1.336 RESID 24 (G): N 108.270 108.270 107.842 0.428 RESID 24 (G): C 173.098 173.098 173.030 0.068 RESID 24 (G): CA 45.296 45.296 44.640 0.656 RESID 24 (G): H 8.248 8.248 8.108 0.140 RESID 25 (K): N 119.305 119.305 120.816 -1.511 RESID 25 (K): HA 4.226 4.226 4.501 -0.275 RESID 25 (K): C 179.741 179.741 174.640 5.101 RESID 25 (K): CA 56.405 56.405 54.338 2.067 RESID 25 (K): CB 34.069 34.069 34.112 -0.043 RESID 25 (K): H 8.771 8.771 8.026 0.745 RESID 26 (H): N 122.542 122.542 121.200 1.342 RESID 26 (H): HA 5.015 5.015 4.565 0.450 RESID 26 (H): C 176.472 176.472 174.647 1.825 RESID 26 (H): CA 56.321 56.321 55.785 0.536 RESID 26 (H): CB 31.291 31.291 29.858 1.433 RESID 26 (H): H 8.819 8.819 8.234 0.585 RESID 27 (K): N 126.438 126.438 126.762 -0.324 RESID 27 (K): HA 4.640 4.640 4.494 0.146 RESID 27 (K): CA 55.438 55.438 55.226 0.212 RESID 27 (K): H 8.140 8.140 8.134 0.006 RESID 28 (T): HA 3.037 3.037 4.116 -1.079 RESID 28 (T): C 172.334 172.334 173.128 -0.794 RESID 28 (T): CA 66.405 66.405 63.496 2.909 RESID 28 (T): CB 69.165 69.165 68.117 1.048 RESID 28 (T): H 7.895 7.895 9.038 -1.143 RESID 29 (G): N 100.174 100.174 105.358 -5.184 RESID 29 (G): CA 37.770 37.770 43.955 -6.185 RESID 29 (G): H 6.934 6.934 7.543 -0.609 RESID 30 (P): HA 3.711 3.711 4.587 -0.876 RESID 30 (P): C 178.203 178.203 176.055 2.148 RESID 30 (P): CA 60.233 60.233 61.634 -1.401 RESID 30 (P): CB 29.826 29.826 32.808 -2.982 RESID 31 (N): N 127.641 127.641 120.019 7.622 RESID 31 (N): HA 5.911 5.911 4.524 1.387 RESID 31 (N): C 177.382 177.382 176.190 1.192 RESID 31 (N): CA 56.396 56.396 53.176 3.220 RESID 31 (N): CB 41.700 41.700 38.420 3.280 RESID 31 (N): H 11.549 11.549 8.513 3.036 RESID 32 (L): N 122.593 122.593 121.023 1.570 RESID 32 (L): HA 4.966 4.966 4.300 0.666 RESID 32 (L): C 175.707 175.707 176.566 -0.859 RESID 32 (L): CA 54.644 54.644 53.087 1.557 RESID 32 (L): CB 44.788 44.788 39.944 4.844 RESID 32 (L): H 9.534 9.534 8.720 0.814 RESID 33 (H): N 120.713 120.713 120.272 0.441 RESID 33 (H): C 178.262 178.262 176.434 1.828 RESID 33 (H): CA 61.802 61.802 56.947 4.855 RESID 33 (H): H 8.070 8.070 7.320 0.750 RESID 34 (G): N 115.406 115.406 113.651 1.755 RESID 34 (G): C 174.580 174.580 174.683 -0.103 RESID 34 (G): CA 46.358 46.358 45.965 0.393 RESID 34 (G): H 8.969 8.969 8.773 0.196 RESID 35 (L): N 117.613 117.613 120.712 -3.099 RESID 35 (L): HA 3.593 3.593 4.346 -0.753 RESID 35 (L): C 177.238 177.238 177.350 -0.112 RESID 35 (L): CA 58.403 58.403 57.659 0.744 RESID 35 (L): CB 44.635 44.635 42.285 2.350 RESID 35 (L): H 7.114 7.114 7.804 -0.690 RESID 36 (F): N 112.666 112.666 116.505 -3.839 RESID 36 (F): HA 3.751 3.751 4.499 -0.748 RESID 36 (F): C 177.954 177.954 176.690 1.264 RESID 36 (F): CA 60.461 60.461 59.856 0.605 RESID 36 (F): CB 37.505 37.505 37.109 0.396 RESID 36 (F): H 8.604 8.604 8.231 0.373 RESID 37 (G): N 111.885 111.885 112.383 -0.498 RESID 37 (G): C 173.567 173.567 174.009 -0.442 RESID 37 (G): CA 45.263 45.263 44.635 0.628 RESID 37 (G): H 9.282 9.282 8.762 0.520 RESID 38 (R): N 124.259 124.259 122.613 1.646 RESID 38 (R): HA 4.618 4.618 4.339 0.279 RESID 38 (R): C 175.127 175.127 174.901 0.226 RESID 38 (R): CA 55.524 55.524 55.351 0.173 RESID 38 (R): CB 33.658 33.658 31.821 1.837 RESID 38 (R): H 8.166 8.166 8.267 -0.101 RESID 39 (K): N 121.624 121.624 121.711 -0.087 RESID 39 (K): HA 4.875 4.875 3.771 1.104 RESID 39 (K): C 177.594 177.594 176.077 1.517 RESID 39 (K): CA 55.876 55.876 55.341 0.535 RESID 39 (K): CB 33.873 33.873 32.922 0.951 RESID 39 (K): H 8.066 8.066 8.106 -0.040 RESID 40 (T): N 109.499 109.499 114.991 -5.492 RESID 40 (T): HA 4.139 4.139 4.148 -0.009 RESID 40 (T): C 176.908 176.908 175.223 1.685 RESID 40 (T): CA 61.858 61.858 62.874 -1.016 RESID 40 (T): CB 69.194 69.194 68.991 0.203 RESID 40 (T): H 7.543 7.543 7.668 -0.125 RESID 41 (G): N 109.984 109.984 110.787 -0.803 RESID 41 (G): C 174.930 174.930 174.174 0.756 RESID 41 (G): CA 46.206 46.206 45.341 0.865 RESID 41 (G): H 9.139 9.139 8.754 0.385 RESID 42 (Q): N 113.478 113.478 116.827 -3.349 RESID 42 (Q): HA 4.401 4.401 4.370 0.031 RESID 42 (Q): C 175.969 175.969 175.547 0.422 RESID 42 (Q): CA 54.940 54.940 55.211 -0.271 RESID 42 (Q): CB 30.233 30.233 30.795 -0.562 RESID 42 (Q): H 7.683 7.683 8.391 -0.708 RESID 43 (A): N 125.988 125.988 126.006 -0.018 RESID 43 (A): HA 4.756 4.756 4.573 0.183 RESID 43 (A): CA 51.910 51.910 51.209 0.701 RESID 43 (A): CB 19.032 19.032 18.819 0.213 RESID 43 (A): H 8.037 8.037 8.256 -0.219 RESID 45 (G): C 172.874 172.874 172.666 0.208 RESID 45 (G): CA 46.173 46.173 44.902 1.271 RESID 45 (G): H 8.898 8.898 8.028 0.870 RESID 46 (F): N 120.026 120.026 121.865 -1.839 RESID 46 (F): HA 3.640 3.640 4.659 -1.019 RESID 46 (F): C 173.430 173.430 174.932 -1.502 RESID 46 (F): CA 56.857 56.857 56.284 0.573 RESID 46 (F): CB 40.298 40.298 41.569 -1.271 RESID 46 (F): H 6.831 6.831 7.674 -0.843 RESID 47 (T): N 124.028 124.028 122.652 1.376 RESID 47 (T): HA 3.745 3.745 4.082 -0.337 RESID 47 (T): C 171.710 171.710 173.931 -2.221 RESID 47 (T): CA 61.398 61.398 61.956 -0.558 RESID 47 (T): CB 67.744 67.744 68.175 -0.431 RESID 47 (T): H 6.703 6.703 7.087 -0.384 RESID 48 (Y): N 127.004 127.004 127.285 -0.281 RESID 48 (Y): HA 4.079 4.079 4.527 -0.448 RESID 48 (Y): C 178.877 178.877 176.745 2.132 RESID 48 (Y): CA 57.975 57.975 59.591 -1.616 RESID 48 (Y): CB 41.924 41.924 39.258 2.666 RESID 48 (Y): H 7.958 7.958 7.866 0.092 RESID 49 (T): N 112.939 112.939 111.228 1.711 RESID 49 (T): HA 4.134 4.134 4.462 -0.328 RESID 49 (T): C 176.431 176.431 175.159 1.272 RESID 49 (T): CA 62.520 62.520 60.614 1.905 RESID 49 (T): CB 71.711 71.711 71.445 0.266 RESID 49 (T): H 9.604 9.604 8.545 1.059 RESID 50 (D): N 123.168 123.168 122.492 0.676 RESID 50 (D): HA 4.220 4.220 4.293 -0.073 RESID 50 (D): C 178.458 178.458 177.499 0.959 RESID 50 (D): CA 57.728 57.728 58.027 -0.299 RESID 50 (D): CB 39.986 39.986 40.793 -0.807 RESID 50 (D): H 8.830 8.830 9.000 -0.170 RESID 51 (A): N 120.162 120.162 120.463 -0.301 RESID 51 (A): HA 4.155 4.155 4.102 0.053 RESID 51 (A): C 180.119 180.119 179.043 1.076 RESID 51 (A): CA 55.626 55.626 54.721 0.904 RESID 51 (A): CB 19.406 19.406 18.719 0.687 RESID 51 (A): H 8.043 8.043 8.392 -0.349 RESID 52 (N): N 117.588 117.588 115.476 2.112 RESID 52 (N): HA 4.661 4.661 4.668 -0.007 RESID 52 (N): C 179.386 179.386 177.832 1.554 RESID 52 (N): CA 55.377 55.377 55.042 0.335 RESID 52 (N): CB 40.692 40.692 38.789 1.903 RESID 52 (N): H 8.548 8.548 7.657 0.891 RESID 53 (K): N 121.697 121.697 120.398 1.299 RESID 53 (K): HA 3.723 3.723 4.165 -0.442 RESID 53 (K): C 177.884 177.884 177.263 0.621 RESID 53 (K): CA 59.869 59.869 58.242 1.627 RESID 53 (K): CB 32.737 32.737 32.184 0.554 RESID 53 (K): H 8.617 8.617 8.306 0.311 RESID 54 (N): N 113.128 113.128 116.913 -3.785 RESID 54 (N): HA 4.715 4.715 4.537 0.178 RESID 54 (N): C 176.487 176.487 175.103 1.384 RESID 54 (N): CA 53.587 53.587 54.124 -0.537 RESID 54 (N): CB 39.383 39.383 38.747 0.636 RESID 54 (N): H 8.155 8.155 7.760 0.395 RESID 55 (K): N 121.902 121.902 116.447 5.455 RESID 55 (K): HA 4.247 4.247 3.820 0.427 RESID 55 (K): C 178.095 178.095 175.637 2.458 RESID 55 (K): CA 58.631 58.631 56.758 1.873 RESID 55 (K): CB 30.548 30.548 29.997 0.551 RESID 55 (K): H 6.992 6.992 7.499 -0.507 RESID 56 (G): N 103.464 103.464 105.674 -2.210 RESID 56 (G): C 174.871 174.871 173.986 0.885 RESID 56 (G): CA 47.054 47.054 45.697 1.357 RESID 56 (G): H 7.814 7.814 8.152 -0.338 RESID 57 (I): N 111.554 111.554 114.698 -3.144 RESID 57 (I): HA 4.463 4.463 4.417 0.046 RESID 57 (I): C 174.390 174.390 173.675 0.715 RESID 57 (I): CA 58.054 58.054 58.934 -0.880 RESID 57 (I): CB 41.305 41.305 40.383 0.922 RESID 57 (I): H 6.520 6.520 7.174 -0.654 RESID 58 (T): N 116.798 116.798 116.343 0.455 RESID 58 (T): HA 4.123 4.123 4.208 -0.085 RESID 58 (T): C 175.074 175.074 174.526 0.548 RESID 58 (T): CA 62.197 62.197 61.508 0.689 RESID 58 (T): CB 70.074 70.074 69.734 0.340 RESID 58 (T): H 8.234 8.234 8.234 0.000 RESID 59 (W): N 129.587 129.587 127.191 2.396 RESID 59 (W): HA 4.654 4.654 4.435 0.219 RESID 59 (W): C 174.014 174.014 175.896 -1.882 RESID 59 (W): CA 57.586 57.586 56.641 0.945 RESID 59 (W): CB 30.013 30.013 28.576 1.437 RESID 59 (W): H 8.719 8.719 8.026 0.693 RESID 60 (K): N 120.541 120.541 122.008 -1.467 RESID 60 (K): HA 4.267 4.267 4.687 -0.420 RESID 60 (K): C 174.984 174.984 177.087 -2.103 RESID 60 (K): CA 55.062 55.062 54.989 0.073 RESID 60 (K): CB 34.414 34.414 35.318 -0.904 RESID 60 (K): H 7.963 7.963 8.818 -0.855 RESID 61 (E): N 123.394 123.394 120.903 2.491 RESID 61 (E): HA 3.605 3.605 4.307 -0.702 RESID 61 (E): C 178.295 178.295 178.297 -0.002 RESID 61 (E): CA 63.716 63.716 60.278 3.438 RESID 61 (E): CB 28.912 28.912 29.787 -0.875 RESID 61 (E): H 10.495 10.495 9.004 1.491 RESID 62 (E): N 114.897 114.897 117.048 -2.151 RESID 62 (E): HA 3.923 3.923 4.170 -0.247 RESID 62 (E): C 179.891 179.891 178.854 1.037 RESID 62 (E): CA 61.030 61.030 59.369 1.661 RESID 62 (E): CB 29.784 29.784 28.946 0.838 RESID 62 (E): H 9.539 9.539 8.538 1.001 RESID 63 (T): N 108.917 108.917 112.394 -3.477 RESID 63 (T): HA 4.334 4.334 4.091 0.243 RESID 63 (T): C 177.676 177.676 176.093 1.583 RESID 63 (T): CA 63.270 63.270 64.885 -1.615 RESID 63 (T): CB 69.394 69.394 68.708 0.686 RESID 63 (T): H 7.020 7.020 8.154 -1.134 RESID 64 (L): N 122.453 122.453 121.274 1.179 RESID 64 (L): HA 3.795 3.795 3.973 -0.178 RESID 64 (L): C 178.677 178.677 178.481 0.196 RESID 64 (L): CA 58.403 58.403 57.506 0.897 RESID 64 (L): CB 42.505 42.505 41.696 0.809 RESID 64 (L): H 8.486 8.486 7.452 1.034 RESID 65 (M): N 118.821 118.821 117.644 1.177 RESID 65 (M): HA 3.612 3.612 3.979 -0.367 RESID 65 (M): C 177.829 177.829 178.205 -0.376 RESID 65 (M): CA 58.337 58.337 59.518 -1.181 RESID 65 (M): CB 32.070 32.070 31.741 0.329 RESID 65 (M): H 8.201 8.201 7.761 0.440 RESID 66 (E): N 118.013 118.013 117.217 0.796 RESID 66 (E): HA 4.329 4.329 4.107 0.222 RESID 66 (E): C 177.843 177.843 178.623 -0.780 RESID 66 (E): CA 58.500 58.500 58.659 -0.159 RESID 66 (E): CB 31.176 31.176 28.647 2.529 RESID 66 (E): H 6.614 6.614 7.776 -1.162 RESID 67 (Y): N 121.476 121.476 119.243 2.233 RESID 67 (Y): HA 3.958 3.958 4.371 -0.413 RESID 67 (Y): C 177.174 177.174 177.221 -0.047 RESID 67 (Y): CA 60.431 60.431 60.413 0.018 RESID 67 (Y): CB 40.597 40.597 38.869 1.728 RESID 67 (Y): H 8.055 8.055 7.079 0.976 RESID 68 (L): N 111.349 111.349 117.616 -6.267 RESID 68 (L): HA 2.573 2.573 3.949 -1.376 RESID 68 (L): C 176.974 176.974 178.037 -1.063 RESID 68 (L): CA 55.952 55.952 56.560 -0.608 RESID 68 (L): CB 29.589 29.589 42.201 -12.612 RESID 68 (L): H 8.057 8.057 8.346 -0.289 RESID 69 (E): N 119.386 119.386 115.457 3.929 RESID 69 (E): HA 3.823 3.823 4.456 -0.633 RESID 69 (E): C 176.671 176.671 176.266 0.405 RESID 69 (E): CA 58.972 58.972 56.691 2.281 RESID 69 (E): CB 29.991 29.991 30.515 -0.524 RESID 69 (E): H 6.780 6.780 7.894 -1.114 RESID 70 (N): N 105.939 105.939 116.633 -10.694 RESID 70 (N): HA 4.335 4.335 4.950 -0.615 RESID 70 (N): CA 52.079 52.079 52.150 -0.071 RESID 70 (N): CB 38.200 38.200 39.629 -1.429 RESID 70 (N): H 6.648 6.648 7.140 -0.492 RESID 71 (P): HA 5.411 5.411 3.245 2.166 RESID 71 (P): C 178.905 178.905 177.861 1.044 RESID 71 (P): CA 68.134 68.134 64.717 3.417 RESID 71 (P): CB 34.099 34.099 31.519 2.580 RESID 72 (K): N 115.879 115.879 118.126 -2.247 RESID 72 (K): HA 5.203 5.203 4.092 1.111 RESID 72 (K): C 178.668 178.668 178.166 0.502 RESID 72 (K): CA 59.533 59.533 58.823 0.710 RESID 72 (K): CB 33.194 33.194 31.604 1.590 RESID 72 (K): H 9.396 9.396 8.360 1.036 RESID 73 (K): N 119.836 119.836 118.584 1.252 RESID 73 (K): HA 4.453 4.453 4.106 0.347 RESID 73 (K): C 179.369 179.369 178.701 0.668 RESID 73 (K): CA 58.516 58.516 58.670 -0.154 RESID 73 (K): CB 33.855 33.855 31.936 1.919 RESID 73 (K): H 7.781 7.781 7.894 -0.113 RESID 74 (Y): N 120.782 120.782 118.840 1.942 RESID 74 (Y): HA 4.732 4.732 4.355 0.377 RESID 74 (Y): C 176.660 176.660 176.036 0.624 RESID 74 (Y): CA 62.128 62.128 61.147 0.981 RESID 74 (Y): CB 40.920 40.920 39.852 1.068 RESID 74 (Y): H 8.096 8.096 7.797 0.299 RESID 75 (I): N 115.452 115.452 117.246 -1.794 RESID 75 (I): CA 60.018 60.018 58.860 1.158 RESID 75 (I): H 9.422 9.422 7.552 1.870 RESID 76 (P): HA 5.179 5.179 4.366 0.813 RESID 76 (P): C 179.422 179.422 177.551 1.871 RESID 76 (P): CA 64.964 64.964 64.245 0.719 RESID 76 (P): CB 31.841 31.841 31.918 -0.077 RESID 77 (G): N 111.897 111.897 113.125 -1.228 RESID 77 (G): C 176.491 176.491 175.074 1.417 RESID 77 (G): CA 45.161 45.161 44.745 0.416 RESID 77 (G): H 9.324 9.324 8.357 0.967 RESID 78 (T): N 115.453 115.453 117.234 -1.781 RESID 78 (T): HA 5.253 5.253 4.325 0.928 RESID 78 (T): C 173.519 173.519 174.840 -1.321 RESID 78 (T): CA 62.269 62.269 62.280 -0.011 RESID 78 (T): CB 71.000 71.000 69.927 1.073 RESID 78 (T): H 8.977 8.977 7.876 1.101 RESID 79 (K): N 124.047 124.047 128.602 -4.555 RESID 79 (K): HA 4.906 4.906 4.386 0.520 RESID 79 (K): C 175.167 175.167 175.374 -0.207 RESID 79 (K): CA 55.692 55.692 55.694 -0.001 RESID 79 (K): CB 32.367 32.367 31.537 0.830 RESID 79 (K): H 8.233 8.233 8.723 -0.490 RESID 80 (M): N 123.146 123.146 123.097 0.049 RESID 80 (M): HA 2.801 2.801 4.655 -1.854 RESID 80 (M): C 175.469 175.469 173.657 1.812 RESID 80 (M): CA 64.697 64.697 55.553 9.143 RESID 80 (M): CB 33.818 33.818 34.317 -0.499 RESID 80 (M): H 9.208 9.208 7.926 1.282 RESID 81 (I): N 135.607 135.607 127.110 8.497 RESID 81 (I): HA 5.050 5.050 4.425 0.625 RESID 81 (I): C 175.576 175.576 174.526 1.050 RESID 81 (I): CA 61.361 61.361 61.661 -0.300 RESID 81 (I): CB 35.892 35.892 38.642 -2.750 RESID 81 (I): H 8.516 8.516 8.420 0.096 RESID 82 (F): N 126.603 126.603 129.002 -2.399 RESID 82 (F): HA 3.520 3.520 4.670 -1.150 RESID 82 (F): CA 59.849 59.849 58.260 1.589 RESID 82 (F): CB 44.420 44.420 40.257 4.163 RESID 82 (F): H 8.928 8.928 8.766 0.162 RESID 83 (A): CB 40.141 40.141 19.053 21.088 RESID 84 (G): N 100.443 100.443 110.110 -9.667 RESID 84 (G): C 172.206 172.206 173.230 -1.024 RESID 84 (G): CA 43.506 43.506 44.331 -0.825 RESID 84 (G): H 4.719 4.719 8.115 -3.396 RESID 85 (I): N 121.145 121.145 118.644 2.501 RESID 85 (I): HA 3.841 3.841 4.200 -0.359 RESID 85 (I): C 175.135 175.135 175.334 -0.199 RESID 85 (I): CA 59.341 59.341 60.765 -1.424 RESID 85 (I): CB 39.221 39.221 41.150 -1.929 RESID 85 (I): H 7.972 7.972 7.801 0.171 RESID 86 (K): N 127.686 127.686 124.412 3.274 RESID 86 (K): HA 3.935 3.935 4.393 -0.458 RESID 86 (K): C 178.878 178.878 176.765 2.113 RESID 86 (K): CA 58.742 58.742 56.522 2.220 RESID 86 (K): CB 32.805 32.805 34.084 -1.279 RESID 86 (K): H 8.407 8.407 8.474 -0.067 RESID 87 (K): N 120.624 120.624 120.810 -0.186 RESID 87 (K): HA 4.125 4.125 4.482 -0.357 RESID 87 (K): CA 57.666 57.666 55.012 2.654 RESID 87 (K): H 8.192 8.192 8.037 0.155 RESID 88 (K): N 129.496 129.496 122.809 6.687 RESID 88 (K): HA 3.470 3.470 4.057 -0.587 RESID 88 (K): C 178.422 178.422 177.913 0.509 RESID 88 (K): CA 60.893 60.893 60.907 -0.014 RESID 88 (K): CB 32.773 32.773 32.002 0.771 RESID 88 (K): H 8.953 8.953 8.890 0.063 RESID 89 (T): N 110.431 110.431 111.996 -1.565 RESID 89 (T): HA 3.886 3.886 4.123 -0.237 RESID 89 (T): C 176.160 176.160 176.994 -0.834 RESID 89 (T): CA 65.219 65.219 65.443 -0.224 RESID 89 (T): CB 68.202 68.202 68.015 0.187 RESID 89 (T): H 8.168 8.168 8.235 -0.067 RESID 90 (E): N 119.164 119.164 122.003 -2.839 RESID 90 (E): HA 3.942 3.942 3.989 -0.047 RESID 90 (E): C 178.756 178.756 178.685 0.071 RESID 90 (E): CA 58.680 58.680 60.432 -1.752 RESID 90 (E): CB 30.317 30.317 29.326 0.991 RESID 90 (E): H 6.051 6.051 8.649 -2.598 RESID 91 (R): N 117.465 117.465 117.124 0.341 RESID 91 (R): HA 3.179 3.179 4.125 -0.946 RESID 91 (R): C 177.637 177.637 178.518 -0.881 RESID 91 (R): CA 61.720 61.720 59.046 2.674 RESID 91 (R): CB 31.311 31.311 29.646 1.665 RESID 91 (R): H 7.096 7.096 7.661 -0.565 RESID 92 (E): N 118.048 118.048 120.663 -2.615 RESID 92 (E): HA 3.533 3.533 4.085 -0.552 RESID 92 (E): C 180.174 180.174 178.456 1.718 RESID 92 (E): CA 59.783 59.783 60.051 -0.268 RESID 92 (E): CB 29.837 29.837 29.565 0.272 RESID 92 (E): H 8.252 8.252 8.714 -0.462 RESID 93 (D): N 123.093 123.093 120.225 2.868 RESID 93 (D): HA 4.454 4.454 4.494 -0.040 RESID 93 (D): C 177.791 177.791 178.715 -0.924 RESID 93 (D): CA 58.371 58.371 57.259 1.112 RESID 93 (D): CB 39.567 39.567 40.387 -0.820 RESID 93 (D): H 8.177 8.177 8.451 -0.274 RESID 94 (L): N 121.052 121.052 121.462 -0.410 RESID 94 (L): HA 3.772 3.772 4.375 -0.603 RESID 94 (L): C 178.413 178.413 178.765 -0.352 RESID 94 (L): CA 58.472 58.472 57.871 0.601 RESID 94 (L): CB 41.515 41.515 42.017 -0.503 RESID 94 (L): H 7.942 7.942 7.875 0.067 RESID 95 (I): N 119.807 119.807 119.282 0.525 RESID 95 (I): HA 3.070 3.070 3.816 -0.746 RESID 95 (I): C 176.377 176.377 177.548 -1.171 RESID 95 (I): CA 66.087 66.087 65.558 0.528 RESID 95 (I): CB 37.798 37.798 37.669 0.129 RESID 95 (I): H 8.388 8.388 8.378 0.010 RESID 96 (A): N 123.152 123.152 123.327 -0.175 RESID 96 (A): HA 3.891 3.891 3.945 -0.054 RESID 96 (A): C 180.944 180.944 179.309 1.635 RESID 96 (A): CA 55.411 55.411 55.210 0.201 RESID 96 (A): CB 17.600 17.600 17.885 -0.285 RESID 96 (A): H 7.768 7.768 8.181 -0.413 RESID 97 (Y): N 118.271 118.271 119.633 -1.362 RESID 97 (Y): HA 4.124 4.124 4.172 -0.048 RESID 97 (Y): C 176.502 176.502 177.339 -0.837 RESID 97 (Y): CA 62.043 62.043 61.053 0.990 RESID 97 (Y): CB 37.649 37.649 38.785 -1.136 RESID 97 (Y): H 7.909 7.909 8.001 -0.092 RESID 98 (L): N 119.198 119.198 120.089 -0.891 RESID 98 (L): HA 3.317 3.317 3.567 -0.250 RESID 98 (L): C 179.347 179.347 179.073 0.274 RESID 98 (L): CA 57.975 57.975 58.257 -0.282 RESID 98 (L): CB 42.100 42.100 41.656 0.444 RESID 98 (L): H 8.706 8.706 8.594 0.112 RESID 99 (K): N 124.160 124.160 119.094 5.066 RESID 99 (K): HA 2.469 2.469 3.522 -1.053 RESID 99 (K): C 177.135 177.135 178.553 -1.418 RESID 99 (K): CA 59.569 59.569 58.937 0.632 RESID 99 (K): CB 32.273 32.273 31.908 0.365 RESID 99 (K): H 8.801 8.801 7.977 0.824 RESID 100 (K): N 117.416 117.416 117.071 0.345 RESID 100 (K): HA 4.058 4.058 4.116 -0.058 RESID 100 (K): C 178.925 178.925 177.852 1.073 RESID 100 (K): CA 58.206 58.206 58.262 -0.056 RESID 100 (K): CB 33.716 33.716 32.593 1.123 RESID 100 (K): H 6.728 6.728 7.343 -0.615 RESID 101 (A): N 119.942 119.942 121.406 -1.464 RESID 101 (A): HA 4.017 4.017 4.151 -0.134 RESID 101 (A): C 180.023 180.023 178.911 1.112 RESID 101 (A): CA 55.191 55.191 54.441 0.750 RESID 101 (A): CB 19.281 19.281 17.876 1.405 RESID 101 (A): H 8.600 8.600 7.803 0.797 RESID 102 (T): N 102.435 102.435 110.592 -8.157 RESID 102 (T): HA 4.580 4.580 4.226 0.354 RESID 102 (T): C 173.419 173.419 175.399 -1.980 RESID 102 (T): CA 62.434 62.434 64.336 -1.902 RESID 102 (T): CB 69.700 69.700 68.842 0.858 RESID 102 (T): H 7.874 7.874 8.206 -0.332 RESID 103 (N): N 119.206 119.206 118.312 0.894 RESID 103 (N): HA 4.922 4.922 4.757 0.165 RESID 103 (N): C 174.247 174.247 174.280 -0.033 RESID 103 (N): CA 53.053 53.053 54.246 -1.193 RESID 103 (N): CB 42.095 42.095 39.874 2.220 RESID 103 (N): H 7.110 7.110 8.312 -1.202 N HA C CA CB H RESID 3 (V): -0.658 -0.386 0.770 0.911 0.230 -0.108 RESID 4 (E): 0.097 -0.165 2.106 -0.858 0.753 -0.452 RESID 5 (K): 1.594 -0.305 1.877 1.304 1.363 -0.267 RESID 6 (G): -0.605 ----- -1.135 -0.134 ----- -0.083 RESID 7 (K): 2.922 -0.299 0.012 0.906 0.394 0.563 RESID 8 (K): -2.492 -0.185 0.636 0.337 0.150 -0.404 RESID 9 (I): 1.053 -0.431 -1.113 0.301 0.026 -0.757 RESID 10 (F): -0.363 -0.952 1.872 2.002 0.316 0.747 RESID 11 (V): 4.349 0.504 1.247 1.558 1.217 0.567 RESID 12 (Q): 1.845 -0.113 1.354 2.113 0.718 0.227 RESID 13 (K): -6.494 -0.327 -0.126 -1.594 1.001 0.622 RESID 14 (C): -1.696 -0.228 2.133 -4.050 9.486 0.513 RESID 15 (A): 0.909 2.308 -0.927 1.060 3.308 0.393 RESID 16 (Q): 0.122 0.781 1.414 1.338 0.426 1.472 RESID 17 (C): -0.401 0.980 2.830 1.413 8.496 1.752 RESID 18 (X): -9879.820 ----- -9821.100 -9921.540 ----- -9987.360 RESID 19 (T): 2.564 1.623 1.579 -1.379 2.042 1.807 RESID 20 (V): -5.908 1.259 ----- -1.497 3.615 0.421 RESID 21 (E): ----- -0.309 2.044 4.271 -0.674 1.668 RESID 22 (K): 0.489 0.335 1.265 1.264 -0.023 0.384 RESID 23 (G): 6.494 ----- 1.287 0.452 ----- 1.336 RESID 24 (G): 0.428 ----- 0.068 0.656 ----- 0.140 RESID 25 (K): -1.511 -0.275 5.101 2.067 -0.043 0.745 RESID 26 (H): 1.342 0.450 1.825 0.536 1.433 0.585 RESID 27 (K): -0.324 0.146 ----- 0.212 ----- 0.006 RESID 28 (T): ----- -1.079 -0.794 2.909 1.048 -1.143 RESID 29 (G): -5.184 ----- ----- -6.185 ----- -0.609 RESID 30 (P): ----- -0.876 2.148 -1.401 -2.982 ----- RESID 31 (N): 7.622 1.387 1.192 3.220 3.280 3.036 RESID 32 (L): 1.570 0.666 -0.859 1.557 4.844 0.814 RESID 33 (H): 0.441 ----- 1.828 4.855 ----- 0.750 RESID 34 (G): 1.755 ----- -0.103 0.393 ----- 0.196 RESID 35 (L): -3.099 -0.753 -0.112 0.744 2.350 -0.690 RESID 36 (F): -3.839 -0.748 1.264 0.605 0.396 0.373 RESID 37 (G): -0.498 ----- -0.442 0.628 ----- 0.520 RESID 38 (R): 1.646 0.279 0.226 0.173 1.837 -0.101 RESID 39 (K): -0.087 1.104 1.517 0.535 0.951 -0.040 RESID 40 (T): -5.492 -0.009 1.685 -1.016 0.203 -0.125 RESID 41 (G): -0.803 ----- 0.756 0.865 ----- 0.385 RESID 42 (Q): -3.349 0.031 0.422 -0.271 -0.562 -0.708 RESID 43 (A): -0.018 0.183 ----- 0.701 0.213 -0.219 RESID 45 (G): ----- ----- 0.208 1.271 ----- 0.870 RESID 46 (F): -1.839 -1.019 -1.502 0.573 -1.271 -0.843 RESID 47 (T): 1.376 -0.337 -2.221 -0.558 -0.431 -0.384 RESID 48 (Y): -0.281 -0.448 2.132 -1.616 2.666 0.092 RESID 49 (T): 1.711 -0.328 1.272 1.905 0.266 1.059 RESID 50 (D): 0.676 -0.073 0.959 -0.299 -0.807 -0.170 RESID 51 (A): -0.301 0.053 1.076 0.904 0.687 -0.349 RESID 52 (N): 2.112 -0.007 1.554 0.335 1.903 0.891 RESID 53 (K): 1.299 -0.442 0.621 1.627 0.554 0.311 RESID 54 (N): -3.785 0.178 1.384 -0.537 0.636 0.395 RESID 55 (K): 5.455 0.427 2.458 1.873 0.551 -0.507 RESID 56 (G): -2.210 ----- 0.885 1.357 ----- -0.338 RESID 57 (I): -3.144 0.046 0.715 -0.880 0.922 -0.654 RESID 58 (T): 0.455 -0.085 0.548 0.689 0.340 0.000 RESID 59 (W): 2.396 0.219 -1.882 0.945 1.437 0.693 RESID 60 (K): -1.467 -0.420 -2.103 0.073 -0.904 -0.855 RESID 61 (E): 2.491 -0.702 -0.002 3.438 -0.875 1.491 RESID 62 (E): -2.151 -0.247 1.037 1.661 0.838 1.001 RESID 63 (T): -3.477 0.243 1.583 -1.615 0.686 -1.134 RESID 64 (L): 1.179 -0.178 0.196 0.897 0.809 1.034 RESID 65 (M): 1.177 -0.367 -0.376 -1.181 0.329 0.440 RESID 66 (E): 0.796 0.222 -0.780 -0.159 2.529 -1.162 RESID 67 (Y): 2.233 -0.413 -0.047 0.018 1.728 0.976 RESID 68 (L): -6.267 -1.376 -1.063 -0.608 -12.612 -0.289 RESID 69 (E): 3.929 -0.633 0.405 2.281 -0.524 -1.114 RESID 70 (N): -10.694 -0.615 ----- -0.071 -1.429 -0.492 RESID 71 (P): ----- 2.166 1.044 3.417 2.580 ----- RESID 72 (K): -2.247 1.111 0.502 0.710 1.590 1.036 RESID 73 (K): 1.252 0.347 0.668 -0.154 1.919 -0.113 RESID 74 (Y): 1.942 0.377 0.624 0.981 1.068 0.299 RESID 75 (I): -1.794 ----- ----- 1.158 ----- 1.870 RESID 76 (P): ----- 0.813 1.871 0.719 -0.077 ----- RESID 77 (G): -1.228 ----- 1.417 0.416 ----- 0.967 RESID 78 (T): -1.781 0.928 -1.321 -0.011 1.073 1.101 RESID 79 (K): -4.555 0.520 -0.207 -0.001 0.830 -0.490 RESID 80 (M): 0.049 -1.854 1.812 9.143 -0.499 1.282 RESID 81 (I): 8.497 0.625 1.050 -0.300 -2.750 0.096 RESID 82 (F): -2.399 -1.150 ----- 1.589 4.163 0.162 RESID 83 (A): ----- ----- ----- ----- 21.088 ----- RESID 84 (G): -9.667 ----- -1.024 -0.825 ----- -3.396 RESID 85 (I): 2.501 -0.359 -0.199 -1.424 -1.929 0.171 RESID 86 (K): 3.274 -0.458 2.113 2.220 -1.279 -0.067 RESID 87 (K): -0.186 -0.357 ----- 2.654 ----- 0.155 RESID 88 (K): 6.687 -0.587 0.509 -0.014 0.771 0.063 RESID 89 (T): -1.565 -0.237 -0.834 -0.224 0.187 -0.067 RESID 90 (E): -2.839 -0.047 0.071 -1.752 0.991 -2.598 RESID 91 (R): 0.341 -0.946 -0.881 2.674 1.665 -0.565 RESID 92 (E): -2.615 -0.552 1.718 -0.268 0.272 -0.462 RESID 93 (D): 2.868 -0.040 -0.924 1.112 -0.820 -0.274 RESID 94 (L): -0.410 -0.603 -0.352 0.601 -0.503 0.067 RESID 95 (I): 0.525 -0.746 -1.171 0.528 0.129 0.010 RESID 96 (A): -0.175 -0.054 1.635 0.201 -0.285 -0.413 RESID 97 (Y): -1.362 -0.048 -0.837 0.990 -1.136 -0.092 RESID 98 (L): -0.891 -0.250 0.274 -0.282 0.444 0.112 RESID 99 (K): 5.066 -1.053 -1.418 0.632 0.365 0.824 RESID 100 (K): 0.345 -0.058 1.073 -0.056 1.123 -0.615 RESID 101 (A): -1.464 -0.134 1.112 0.750 1.405 0.797 RESID 102 (T): -8.157 0.354 -1.980 -1.902 0.858 -0.332 RESID 103 (N): 0.894 0.165 -0.033 -1.193 2.220 -1.202 DATA CS_STAT_INFO N RMS: 1019.031 ppm Count: 94 Average Difference: 105.346 +/- 1019.005 ppm DATA CS_STAT_INFO HA RMS: 0.693 ppm Count: 108 Average Difference: 0.062 +/- 0.693 ppm DATA CS_STAT_INFO C RMS: 1023.922 ppm Count: 92 Average Difference: 106.223 +/- 1023.977 ppm DATA CS_STAT_INFO CA RMS: 992.156 ppm Count: 100 Average Difference: 98.664 +/- 992.212 ppm DATA CS_STAT_INFO CB RMS: 3.348 ppm Count: 85 Average Difference: -0.924 +/- 3.238 ppm DATA CS_STAT_INFO HN RMS: 1014.063 ppm Count: 97 Average Difference: 102.805 +/- 1014.080 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 121.848 3.479 RESID 2 (D): HA 4.746 4.746 5.102 -0.356 RESID 2 (D): C 176.061 176.061 175.739 0.322 RESID 2 (D): CA 53.144 53.144 53.438 -0.294 RESID 2 (D): CB 42.761 42.761 42.560 0.201 RESID 2 (D): H 9.430 9.430 8.251 1.179 RESID 3 (V): N 124.442 124.442 124.767 -0.325 RESID 3 (V): HA 3.447 3.447 3.867 -0.420 RESID 3 (V): C 177.705 177.705 176.752 0.953 RESID 3 (V): CA 66.460 66.460 65.057 1.403 RESID 3 (V): CB 32.669 32.669 32.395 0.274 RESID 3 (V): H 8.549 8.549 8.700 -0.151 RESID 4 (E): N 120.767 120.767 120.394 0.373 RESID 4 (E): HA 4.008 4.008 4.202 -0.194 RESID 4 (E): C 180.435 180.435 178.692 1.743 RESID 4 (E): CA 59.058 59.058 60.169 -1.111 RESID 4 (E): CB 29.700 29.700 28.986 0.714 RESID 4 (E): H 8.068 8.068 8.589 -0.521 RESID 5 (K): N 121.422 121.422 119.658 1.764 RESID 5 (K): HA 3.856 3.856 4.144 -0.288 RESID 5 (K): C 180.659 180.659 178.806 1.853 RESID 5 (K): CA 59.831 59.831 58.476 1.355 RESID 5 (K): CB 33.106 33.106 32.035 1.071 RESID 5 (K): H 8.022 8.022 8.299 -0.277 RESID 6 (G): N 107.678 107.678 108.162 -0.484 RESID 6 (G): C 174.426 174.426 175.416 -0.990 RESID 6 (G): CA 46.997 46.997 46.917 0.080 RESID 6 (G): H 8.587 8.587 8.657 -0.070 RESID 7 (K): N 124.439 124.439 121.475 2.964 RESID 7 (K): HA 2.232 2.232 2.616 -0.384 RESID 7 (K): C 177.774 177.774 177.724 0.050 RESID 7 (K): CA 59.470 59.470 58.542 0.928 RESID 7 (K): CB 32.288 32.288 31.902 0.386 RESID 7 (K): H 7.978 7.978 7.479 0.499 RESID 8 (K): N 117.447 117.447 119.948 -2.501 RESID 8 (K): HA 3.850 3.850 4.035 -0.185 RESID 8 (K): C 179.607 179.607 178.910 0.697 RESID 8 (K): CA 59.706 59.706 59.360 0.346 RESID 8 (K): CB 32.498 32.498 32.320 0.178 RESID 8 (K): H 6.903 6.903 7.334 -0.431 RESID 9 (I): N 119.415 119.415 118.310 1.105 RESID 9 (I): HA 3.480 3.480 3.919 -0.439 RESID 9 (I): C 177.247 177.247 178.410 -1.163 RESID 9 (I): CA 64.988 64.988 64.646 0.342 RESID 9 (I): CB 37.682 37.682 37.641 0.041 RESID 9 (I): H 7.492 7.492 8.021 -0.529 RESID 10 (F): N 121.305 121.305 121.146 0.159 RESID 10 (F): HA 3.416 3.416 4.351 -0.935 RESID 10 (F): C 178.987 178.987 177.246 1.741 RESID 10 (F): CA 63.111 63.111 60.839 2.272 RESID 10 (F): CB 39.903 39.903 39.847 0.056 RESID 10 (F): H 8.371 8.371 7.578 0.793 RESID 11 (V): N 121.877 121.877 116.487 5.390 RESID 11 (V): HA 3.818 3.818 3.186 0.632 RESID 11 (V): C 177.919 177.919 176.568 1.351 RESID 11 (V): CA 66.838 66.838 65.316 1.522 RESID 11 (V): CB 32.371 32.371 31.509 0.862 RESID 11 (V): H 8.840 8.840 8.232 0.608 RESID 12 (Q): N 117.713 117.713 115.749 1.964 RESID 12 (Q): HA 4.107 4.107 4.246 -0.139 RESID 12 (Q): C 178.518 178.518 177.115 1.403 RESID 12 (Q): CA 58.951 58.951 56.826 2.125 RESID 12 (Q): CB 29.917 29.917 29.415 0.502 RESID 12 (Q): H 7.801 7.801 7.551 0.249 RESID 13 (K): N 112.840 112.840 119.250 -6.410 RESID 13 (K): HA 4.286 4.286 4.502 -0.216 RESID 13 (K): C 176.952 176.952 176.943 0.009 RESID 13 (K): CA 56.950 56.950 58.458 -1.508 RESID 13 (K): CB 35.089 35.089 34.087 1.002 RESID 13 (K): H 8.435 8.435 7.777 0.658 RESID 14 (C): N 115.465 115.465 116.837 -1.372 RESID 14 (C): HA 4.420 4.420 4.619 -0.199 RESID 14 (C): C 178.611 178.611 176.382 2.229 RESID 14 (C): CA 55.043 55.043 58.809 -3.766 RESID 14 (C): CB 37.820 37.820 28.557 9.263 RESID 14 (C): H 8.059 8.059 7.583 0.476 RESID 15 (A): N 123.801 123.801 123.479 0.322 RESID 15 (A): HA 5.926 5.926 3.608 2.318 RESID 15 (A): C 178.892 178.892 179.297 -0.405 RESID 15 (A): CA 55.549 55.549 54.556 0.993 RESID 15 (A): CB 20.741 20.741 17.503 3.238 RESID 15 (A): H 8.081 8.081 7.770 0.311 RESID 16 (Q): N 117.766 117.766 116.795 0.971 RESID 16 (Q): HA 4.677 4.677 3.883 0.794 RESID 16 (Q): C 178.004 178.004 177.139 0.865 RESID 16 (Q): CA 59.499 59.499 58.719 0.780 RESID 16 (Q): CB 29.153 29.153 28.685 0.468 RESID 16 (Q): H 9.882 9.882 8.432 1.450 RESID 17 (C): N 114.749 114.749 114.526 0.223 RESID 17 (C): HA 5.968 5.968 5.042 0.926 RESID 17 (C): C 175.926 175.926 173.138 2.788 RESID 17 (C): CA 58.348 58.348 57.352 0.996 RESID 17 (C): CB 36.453 36.453 27.268 9.185 RESID 17 (C): H 9.567 9.567 7.830 1.737 RESID 18 (X): N 119.043 119.043 9997.870 -9878.830 RESID 18 (X): C 177.337 177.337 9998.180 -9820.840 RESID 18 (X): CA 77.285 77.285 9998.530 -9921.250 RESID 18 (X): H 10.857 10.857 9998.390 -9987.530 RESID 19 (T): N 114.199 114.199 111.392 2.807 RESID 19 (T): HA 6.203 6.203 4.720 1.483 RESID 19 (T): C 176.450 176.450 175.173 1.277 RESID 19 (T): CA 61.172 61.172 62.354 -1.182 RESID 19 (T): CB 73.084 73.084 71.370 1.714 RESID 19 (T): H 10.573 10.573 8.826 1.747 RESID 20 (V): N 112.153 112.153 117.360 -5.207 RESID 20 (V): HA 4.974 4.974 3.671 1.303 RESID 20 (V): CA 62.595 62.595 63.675 -1.080 RESID 20 (V): CB 33.146 33.146 30.068 3.078 RESID 20 (V): H 8.850 8.850 8.346 0.504 RESID 21 (E): HA 4.623 4.623 4.984 -0.361 RESID 21 (E): C 178.385 178.385 176.431 1.954 RESID 21 (E): CA 57.443 57.443 52.951 4.492 RESID 21 (E): CB 30.716 30.716 32.077 -1.361 RESID 21 (E): H 9.468 9.468 7.888 1.580 RESID 22 (K): N 127.291 127.291 126.040 1.251 RESID 22 (K): HA 3.362 3.362 3.135 0.227 RESID 22 (K): C 178.455 178.455 177.171 1.284 RESID 22 (K): CA 58.772 58.772 57.647 1.125 RESID 22 (K): CB 31.922 31.922 31.810 0.112 RESID 22 (K): H 9.046 9.046 8.778 0.268 RESID 23 (G): N 118.212 118.212 111.388 6.824 RESID 23 (G): C 175.300 175.300 174.270 1.030 RESID 23 (G): CA 45.495 45.495 44.973 0.522 RESID 23 (G): H 9.382 9.382 7.931 1.451 RESID 24 (G): N 108.270 108.270 108.287 -0.017 RESID 24 (G): C 173.098 173.098 173.031 0.067 RESID 24 (G): CA 45.296 45.296 44.521 0.775 RESID 24 (G): H 8.248 8.248 8.179 0.069 RESID 25 (K): N 119.305 119.305 120.491 -1.186 RESID 25 (K): HA 4.226 4.226 4.458 -0.232 RESID 25 (K): C 179.741 179.741 175.111 4.630 RESID 25 (K): CA 56.405 56.405 54.944 1.461 RESID 25 (K): CB 34.069 34.069 32.996 1.073 RESID 25 (K): H 8.771 8.771 8.142 0.629 RESID 26 (H): N 122.542 122.542 122.604 -0.062 RESID 26 (H): HA 5.015 5.015 4.749 0.266 RESID 26 (H): C 176.472 176.472 174.896 1.576 RESID 26 (H): CA 56.321 56.321 55.235 1.086 RESID 26 (H): CB 31.291 31.291 30.011 1.280 RESID 26 (H): H 8.819 8.819 8.336 0.483 RESID 27 (K): N 126.438 126.438 124.407 2.031 RESID 27 (K): HA 4.640 4.640 4.629 0.011 RESID 27 (K): CA 55.438 55.438 55.552 -0.114 RESID 27 (K): H 8.140 8.140 8.042 0.098 RESID 28 (T): HA 3.037 3.037 4.072 -1.035 RESID 28 (T): C 172.334 172.334 173.630 -1.296 RESID 28 (T): CA 66.405 66.405 63.450 2.955 RESID 28 (T): CB 69.165 69.165 67.963 1.202 RESID 28 (T): H 7.895 7.895 9.058 -1.163 RESID 29 (G): N 100.174 100.174 104.856 -4.682 RESID 29 (G): CA 37.770 37.770 43.867 -6.097 RESID 29 (G): H 6.934 6.934 7.782 -0.848 RESID 30 (P): HA 3.711 3.711 4.611 -0.900 RESID 30 (P): C 178.203 178.203 175.509 2.694 RESID 30 (P): CA 60.233 60.233 61.510 -1.277 RESID 30 (P): CB 29.826 29.826 33.353 -3.527 RESID 31 (N): N 127.641 127.641 118.260 9.381 RESID 31 (N): HA 5.911 5.911 4.595 1.316 RESID 31 (N): C 177.382 177.382 175.481 1.901 RESID 31 (N): CA 56.396 56.396 52.859 3.537 RESID 31 (N): CB 41.700 41.700 38.852 2.848 RESID 31 (N): H 11.549 11.549 8.172 3.377 RESID 32 (L): N 122.593 122.593 121.189 1.404 RESID 32 (L): HA 4.966 4.966 4.315 0.651 RESID 32 (L): C 175.707 175.707 176.398 -0.691 RESID 32 (L): CA 54.644 54.644 53.349 1.296 RESID 32 (L): CB 44.788 44.788 40.654 4.134 RESID 32 (L): H 9.534 9.534 8.406 1.128 RESID 33 (H): N 120.713 120.713 119.013 1.700 RESID 33 (H): C 178.262 178.262 176.569 1.693 RESID 33 (H): CA 61.802 61.802 56.825 4.977 RESID 33 (H): H 8.070 8.070 7.611 0.459 RESID 34 (G): N 115.406 115.406 113.635 1.771 RESID 34 (G): C 174.580 174.580 174.721 -0.141 RESID 34 (G): CA 46.358 46.358 45.905 0.453 RESID 34 (G): H 8.969 8.969 8.625 0.344 RESID 35 (L): N 117.613 117.613 120.774 -3.161 RESID 35 (L): HA 3.593 3.593 4.340 -0.747 RESID 35 (L): C 177.238 177.238 177.319 -0.081 RESID 35 (L): CA 58.403 58.403 57.743 0.660 RESID 35 (L): CB 44.635 44.635 42.278 2.357 RESID 35 (L): H 7.114 7.114 7.830 -0.716 RESID 36 (F): N 112.666 112.666 116.460 -3.794 RESID 36 (F): HA 3.751 3.751 4.566 -0.815 RESID 36 (F): C 177.954 177.954 176.702 1.252 RESID 36 (F): CA 60.461 60.461 59.804 0.657 RESID 36 (F): CB 37.505 37.505 37.086 0.419 RESID 36 (F): H 8.604 8.604 8.274 0.330 RESID 37 (G): N 111.885 111.885 112.183 -0.298 RESID 37 (G): C 173.567 173.567 173.917 -0.350 RESID 37 (G): CA 45.263 45.263 44.697 0.566 RESID 37 (G): H 9.282 9.282 8.596 0.686 RESID 38 (R): N 124.259 124.259 122.205 2.054 RESID 38 (R): HA 4.618 4.618 4.310 0.308 RESID 38 (R): C 175.127 175.127 175.399 -0.272 RESID 38 (R): CA 55.524 55.524 55.407 0.116 RESID 38 (R): CB 33.658 33.658 31.318 2.340 RESID 38 (R): H 8.166 8.166 8.206 -0.040 RESID 39 (K): N 121.624 121.624 121.414 0.210 RESID 39 (K): HA 4.875 4.875 3.704 1.171 RESID 39 (K): C 177.594 177.594 176.237 1.357 RESID 39 (K): CA 55.876 55.876 55.841 0.035 RESID 39 (K): CB 33.873 33.873 33.112 0.761 RESID 39 (K): H 8.066 8.066 8.131 -0.065 RESID 40 (T): N 109.499 109.499 111.678 -2.179 RESID 40 (T): HA 4.139 4.139 4.171 -0.032 RESID 40 (T): C 176.908 176.908 174.947 1.961 RESID 40 (T): CA 61.858 61.858 62.676 -0.818 RESID 40 (T): CB 69.194 69.194 69.039 0.155 RESID 40 (T): H 7.543 7.543 7.734 -0.191 RESID 41 (G): N 109.984 109.984 109.728 0.256 RESID 41 (G): C 174.930 174.930 174.005 0.925 RESID 41 (G): CA 46.206 46.206 45.693 0.513 RESID 41 (G): H 9.139 9.139 8.809 0.330 RESID 42 (Q): N 113.478 113.478 117.796 -4.318 RESID 42 (Q): HA 4.401 4.401 4.405 -0.004 RESID 42 (Q): C 175.969 175.969 175.070 0.899 RESID 42 (Q): CA 54.940 54.940 55.149 -0.209 RESID 42 (Q): CB 30.233 30.233 30.430 -0.197 RESID 42 (Q): H 7.683 7.683 8.510 -0.827 RESID 43 (A): N 125.988 125.988 125.229 0.759 RESID 43 (A): HA 4.756 4.756 4.647 0.109 RESID 43 (A): CA 51.910 51.910 51.011 0.899 RESID 43 (A): CB 19.032 19.032 18.820 0.212 RESID 43 (A): H 8.037 8.037 8.189 -0.152 RESID 45 (G): C 172.874 172.874 172.707 0.167 RESID 45 (G): CA 46.173 46.173 45.053 1.120 RESID 45 (G): H 8.898 8.898 8.138 0.760 RESID 46 (F): N 120.026 120.026 119.262 0.764 RESID 46 (F): HA 3.640 3.640 4.735 -1.095 RESID 46 (F): C 173.430 173.430 173.630 -0.200 RESID 46 (F): CA 56.857 56.857 57.008 -0.151 RESID 46 (F): CB 40.298 40.298 42.648 -2.349 RESID 46 (F): H 6.831 6.831 7.383 -0.552 RESID 47 (T): N 124.028 124.028 122.241 1.787 RESID 47 (T): HA 3.745 3.745 4.252 -0.507 RESID 47 (T): C 171.710 171.710 173.566 -1.856 RESID 47 (T): CA 61.398 61.398 62.253 -0.855 RESID 47 (T): CB 67.744 67.744 67.478 0.266 RESID 47 (T): H 6.703 6.703 7.442 -0.739 RESID 48 (Y): N 127.004 127.004 126.847 0.157 RESID 48 (Y): HA 4.079 4.079 4.489 -0.410 RESID 48 (Y): C 178.877 178.877 176.384 2.493 RESID 48 (Y): CA 57.975 57.975 59.853 -1.878 RESID 48 (Y): CB 41.924 41.924 39.237 2.687 RESID 48 (Y): H 7.958 7.958 7.886 0.072 RESID 49 (T): N 112.939 112.939 110.886 2.053 RESID 49 (T): HA 4.134 4.134 4.498 -0.364 RESID 49 (T): C 176.431 176.431 175.064 1.367 RESID 49 (T): CA 62.520 62.520 60.966 1.554 RESID 49 (T): CB 71.711 71.711 71.804 -0.093 RESID 49 (T): H 9.604 9.604 8.581 1.023 RESID 50 (D): N 123.168 123.168 123.575 -0.407 RESID 50 (D): HA 4.220 4.220 4.284 -0.064 RESID 50 (D): C 178.458 178.458 177.509 0.949 RESID 50 (D): CA 57.728 57.728 59.101 -1.373 RESID 50 (D): CB 39.986 39.986 40.548 -0.562 RESID 50 (D): H 8.830 8.830 8.983 -0.153 RESID 51 (A): N 120.162 120.162 120.511 -0.349 RESID 51 (A): HA 4.155 4.155 4.098 0.057 RESID 51 (A): C 180.119 180.119 178.925 1.194 RESID 51 (A): CA 55.626 55.626 54.639 0.987 RESID 51 (A): CB 19.406 19.406 18.596 0.810 RESID 51 (A): H 8.043 8.043 8.344 -0.301 RESID 52 (N): N 117.588 117.588 115.475 2.113 RESID 52 (N): HA 4.661 4.661 4.665 -0.004 RESID 52 (N): C 179.386 179.386 177.821 1.565 RESID 52 (N): CA 55.377 55.377 55.055 0.322 RESID 52 (N): CB 40.692 40.692 38.804 1.888 RESID 52 (N): H 8.548 8.548 7.676 0.873 RESID 53 (K): N 121.697 121.697 120.286 1.411 RESID 53 (K): HA 3.723 3.723 4.201 -0.478 RESID 53 (K): C 177.884 177.884 177.224 0.660 RESID 53 (K): CA 59.869 59.869 58.191 1.678 RESID 53 (K): CB 32.737 32.737 32.233 0.505 RESID 53 (K): H 8.617 8.617 8.257 0.360 RESID 54 (N): N 113.128 113.128 117.218 -4.090 RESID 54 (N): HA 4.715 4.715 4.533 0.182 RESID 54 (N): C 176.487 176.487 175.080 1.407 RESID 54 (N): CA 53.587 53.587 53.793 -0.206 RESID 54 (N): CB 39.383 39.383 38.563 0.820 RESID 54 (N): H 8.155 8.155 7.806 0.349 RESID 55 (K): N 121.902 121.902 116.479 5.423 RESID 55 (K): HA 4.247 4.247 3.802 0.445 RESID 55 (K): C 178.095 178.095 175.560 2.535 RESID 55 (K): CA 58.631 58.631 56.872 1.759 RESID 55 (K): CB 30.548 30.548 29.979 0.569 RESID 55 (K): H 6.992 6.992 7.481 -0.489 RESID 56 (G): N 103.464 103.464 106.020 -2.556 RESID 56 (G): C 174.871 174.871 174.187 0.684 RESID 56 (G): CA 47.054 47.054 45.737 1.317 RESID 56 (G): H 7.814 7.814 8.174 -0.360 RESID 57 (I): N 111.554 111.554 114.914 -3.360 RESID 57 (I): HA 4.463 4.463 4.420 0.043 RESID 57 (I): C 174.390 174.390 173.704 0.686 RESID 57 (I): CA 58.054 58.054 58.772 -0.718 RESID 57 (I): CB 41.305 41.305 40.675 0.630 RESID 57 (I): H 6.520 6.520 7.193 -0.673 RESID 58 (T): N 116.798 116.798 116.059 0.739 RESID 58 (T): HA 4.123 4.123 4.208 -0.085 RESID 58 (T): C 175.074 175.074 174.152 0.922 RESID 58 (T): CA 62.197 62.197 61.419 0.778 RESID 58 (T): CB 70.074 70.074 69.953 0.121 RESID 58 (T): H 8.234 8.234 8.195 0.039 RESID 59 (W): N 129.587 129.587 126.448 3.139 RESID 59 (W): HA 4.654 4.654 4.377 0.277 RESID 59 (W): C 174.014 174.014 175.943 -1.929 RESID 59 (W): CA 57.586 57.586 56.624 0.962 RESID 59 (W): CB 30.013 30.013 28.614 1.399 RESID 59 (W): H 8.719 8.719 7.733 0.986 RESID 60 (K): N 120.541 120.541 122.276 -1.735 RESID 60 (K): HA 4.267 4.267 4.731 -0.464 RESID 60 (K): C 174.984 174.984 176.996 -2.012 RESID 60 (K): CA 55.062 55.062 55.065 -0.003 RESID 60 (K): CB 34.414 34.414 35.325 -0.911 RESID 60 (K): H 7.963 7.963 8.844 -0.881 RESID 61 (E): N 123.394 123.394 121.249 2.145 RESID 61 (E): HA 3.605 3.605 4.276 -0.671 RESID 61 (E): C 178.295 178.295 178.100 0.195 RESID 61 (E): CA 63.716 63.716 60.175 3.542 RESID 61 (E): CB 28.912 28.912 29.770 -0.858 RESID 61 (E): H 10.495 10.495 8.961 1.534 RESID 62 (E): N 114.897 114.897 116.948 -2.051 RESID 62 (E): HA 3.923 3.923 4.218 -0.295 RESID 62 (E): C 179.891 179.891 178.875 1.016 RESID 62 (E): CA 61.030 61.030 59.613 1.417 RESID 62 (E): CB 29.784 29.784 29.095 0.690 RESID 62 (E): H 9.539 9.539 8.581 0.958 RESID 63 (T): N 108.917 108.917 111.909 -2.992 RESID 63 (T): HA 4.334 4.334 4.126 0.208 RESID 63 (T): C 177.676 177.676 176.385 1.291 RESID 63 (T): CA 63.270 63.270 65.525 -2.255 RESID 63 (T): CB 69.394 69.394 68.522 0.872 RESID 63 (T): H 7.020 7.020 8.366 -1.346 RESID 64 (L): N 122.453 122.453 120.727 1.726 RESID 64 (L): HA 3.795 3.795 4.028 -0.233 RESID 64 (L): C 178.677 178.677 178.647 0.030 RESID 64 (L): CA 58.403 58.403 57.380 1.023 RESID 64 (L): CB 42.505 42.505 41.695 0.810 RESID 64 (L): H 8.486 8.486 7.398 1.088 RESID 65 (M): N 118.821 118.821 118.532 0.289 RESID 65 (M): HA 3.612 3.612 3.901 -0.289 RESID 65 (M): C 177.829 177.829 178.321 -0.492 RESID 65 (M): CA 58.337 58.337 59.755 -1.418 RESID 65 (M): CB 32.070 32.070 32.081 -0.011 RESID 65 (M): H 8.201 8.201 7.358 0.843 RESID 66 (E): N 118.013 118.013 117.121 0.892 RESID 66 (E): HA 4.329 4.329 4.090 0.239 RESID 66 (E): C 177.843 177.843 178.565 -0.722 RESID 66 (E): CA 58.500 58.500 58.707 -0.207 RESID 66 (E): CB 31.176 31.176 28.669 2.507 RESID 66 (E): H 6.614 6.614 7.746 -1.132 RESID 67 (Y): N 121.476 121.476 118.788 2.688 RESID 67 (Y): HA 3.958 3.958 4.362 -0.404 RESID 67 (Y): C 177.174 177.174 176.806 0.368 RESID 67 (Y): CA 60.431 60.431 60.349 0.082 RESID 67 (Y): CB 40.597 40.597 38.871 1.726 RESID 67 (Y): H 8.055 8.055 7.078 0.977 RESID 68 (L): N 111.349 111.349 116.837 -5.488 RESID 68 (L): HA 2.573 2.573 4.049 -1.476 RESID 68 (L): C 176.974 176.974 177.730 -0.756 RESID 68 (L): CA 55.952 55.952 56.370 -0.418 RESID 68 (L): CB 29.589 29.589 42.520 -12.931 RESID 68 (L): H 8.057 8.057 8.080 -0.023 RESID 69 (E): N 119.386 119.386 114.784 4.602 RESID 69 (E): HA 3.823 3.823 4.487 -0.664 RESID 69 (E): C 176.671 176.671 176.216 0.455 RESID 69 (E): CA 58.972 58.972 56.485 2.487 RESID 69 (E): CB 29.991 29.991 30.779 -0.788 RESID 69 (E): H 6.780 6.780 7.785 -1.005 RESID 70 (N): N 105.939 105.939 116.526 -10.587 RESID 70 (N): HA 4.335 4.335 4.852 -0.517 RESID 70 (N): CA 52.079 52.079 52.246 -0.167 RESID 70 (N): CB 38.200 38.200 39.483 -1.283 RESID 70 (N): H 6.648 6.648 7.145 -0.497 RESID 71 (P): HA 5.411 5.411 3.277 2.134 RESID 71 (P): C 178.905 178.905 177.485 1.420 RESID 71 (P): CA 68.134 68.134 64.562 3.572 RESID 71 (P): CB 34.099 34.099 31.541 2.558 RESID 72 (K): N 115.879 115.879 118.893 -3.014 RESID 72 (K): HA 5.203 5.203 4.041 1.162 RESID 72 (K): C 178.668 178.668 178.010 0.658 RESID 72 (K): CA 59.533 59.533 59.312 0.221 RESID 72 (K): CB 33.194 33.194 31.930 1.264 RESID 72 (K): H 9.396 9.396 8.492 0.904 RESID 73 (K): N 119.836 119.836 117.682 2.154 RESID 73 (K): HA 4.453 4.453 4.116 0.337 RESID 73 (K): C 179.369 179.369 178.143 1.226 RESID 73 (K): CA 58.516 58.516 58.899 -0.383 RESID 73 (K): CB 33.855 33.855 32.257 1.598 RESID 73 (K): H 7.781 7.781 7.767 0.014 RESID 74 (Y): N 120.782 120.782 118.385 2.397 RESID 74 (Y): HA 4.732 4.732 4.410 0.322 RESID 74 (Y): C 176.660 176.660 175.778 0.882 RESID 74 (Y): CA 62.128 62.128 60.896 1.232 RESID 74 (Y): CB 40.920 40.920 40.132 0.788 RESID 74 (Y): H 8.096 8.096 7.718 0.378 RESID 75 (I): N 115.452 115.452 117.908 -2.456 RESID 75 (I): CA 60.018 60.018 58.800 1.218 RESID 75 (I): H 9.422 9.422 7.571 1.851 RESID 76 (P): HA 5.179 5.179 4.371 0.808 RESID 76 (P): C 179.422 179.422 177.615 1.807 RESID 76 (P): CA 64.964 64.964 64.276 0.688 RESID 76 (P): CB 31.841 31.841 31.909 -0.068 RESID 77 (G): N 111.897 111.897 112.583 -0.686 RESID 77 (G): C 176.491 176.491 174.901 1.590 RESID 77 (G): CA 45.161 45.161 44.717 0.444 RESID 77 (G): H 9.324 9.324 8.343 0.981 RESID 78 (T): N 115.453 115.453 117.211 -1.758 RESID 78 (T): HA 5.253 5.253 4.292 0.961 RESID 78 (T): C 173.519 173.519 174.813 -1.294 RESID 78 (T): CA 62.269 62.269 62.665 -0.396 RESID 78 (T): CB 71.000 71.000 69.996 1.004 RESID 78 (T): H 8.977 8.977 7.962 1.015 RESID 79 (K): N 124.047 124.047 128.726 -4.679 RESID 79 (K): HA 4.906 4.906 4.455 0.451 RESID 79 (K): C 175.167 175.167 175.096 0.071 RESID 79 (K): CA 55.692 55.692 55.875 -0.183 RESID 79 (K): CB 32.367 32.367 32.222 0.145 RESID 79 (K): H 8.233 8.233 8.874 -0.641 RESID 80 (M): N 123.146 123.146 122.943 0.203 RESID 80 (M): HA 2.801 2.801 4.642 -1.841 RESID 80 (M): C 175.469 175.469 173.515 1.954 RESID 80 (M): CA 64.697 64.697 55.583 9.114 RESID 80 (M): CB 33.818 33.818 34.482 -0.664 RESID 80 (M): H 9.208 9.208 7.971 1.237 RESID 81 (I): N 135.607 135.607 127.460 8.147 RESID 81 (I): HA 5.050 5.050 4.493 0.557 RESID 81 (I): C 175.576 175.576 174.639 0.937 RESID 81 (I): CA 61.361 61.361 61.249 0.112 RESID 81 (I): CB 35.892 35.892 38.125 -2.233 RESID 81 (I): H 8.516 8.516 8.449 0.067 RESID 82 (F): N 126.603 126.603 127.842 -1.239 RESID 82 (F): HA 3.520 3.520 4.752 -1.232 RESID 82 (F): CA 59.849 59.849 56.749 3.100 RESID 82 (F): CB 44.420 44.420 41.808 2.612 RESID 82 (F): H 8.928 8.928 8.092 0.836 RESID 83 (A): CB 40.141 40.141 18.489 21.652 RESID 84 (G): N 100.443 100.443 110.987 -10.544 RESID 84 (G): C 172.206 172.206 173.323 -1.117 RESID 84 (G): CA 43.506 43.506 44.452 -0.946 RESID 84 (G): H 4.719 4.719 8.363 -3.644 RESID 85 (I): N 121.145 121.145 118.547 2.598 RESID 85 (I): HA 3.841 3.841 4.242 -0.401 RESID 85 (I): C 175.135 175.135 175.721 -0.586 RESID 85 (I): CA 59.341 59.341 60.550 -1.209 RESID 85 (I): CB 39.221 39.221 41.674 -2.453 RESID 85 (I): H 7.972 7.972 7.408 0.564 RESID 86 (K): N 127.686 127.686 124.367 3.319 RESID 86 (K): HA 3.935 3.935 4.495 -0.560 RESID 86 (K): C 178.878 178.878 177.417 1.461 RESID 86 (K): CA 58.742 58.742 56.659 2.083 RESID 86 (K): CB 32.805 32.805 33.238 -0.433 RESID 86 (K): H 8.407 8.407 8.444 -0.037 RESID 87 (K): N 120.624 120.624 122.413 -1.789 RESID 87 (K): HA 4.125 4.125 4.439 -0.314 RESID 87 (K): CA 57.666 57.666 55.451 2.215 RESID 87 (K): H 8.192 8.192 8.252 -0.060 RESID 88 (K): N 129.496 129.496 123.173 6.323 RESID 88 (K): HA 3.470 3.470 4.047 -0.577 RESID 88 (K): C 178.422 178.422 178.033 0.389 RESID 88 (K): CA 60.893 60.893 60.785 0.108 RESID 88 (K): CB 32.773 32.773 32.079 0.694 RESID 88 (K): H 8.953 8.953 8.913 0.040 RESID 89 (T): N 110.431 110.431 111.772 -1.341 RESID 89 (T): HA 3.886 3.886 4.133 -0.247 RESID 89 (T): C 176.160 176.160 176.930 -0.770 RESID 89 (T): CA 65.219 65.219 65.507 -0.288 RESID 89 (T): CB 68.202 68.202 67.825 0.377 RESID 89 (T): H 8.168 8.168 8.299 -0.131 RESID 90 (E): N 119.164 119.164 122.448 -3.284 RESID 90 (E): HA 3.942 3.942 4.020 -0.078 RESID 90 (E): C 178.756 178.756 178.936 -0.180 RESID 90 (E): CA 58.680 58.680 60.238 -1.558 RESID 90 (E): CB 30.317 30.317 29.420 0.897 RESID 90 (E): H 6.051 6.051 8.534 -2.483 RESID 91 (R): N 117.465 117.465 116.935 0.530 RESID 91 (R): HA 3.179 3.179 4.111 -0.932 RESID 91 (R): C 177.637 177.637 178.433 -0.796 RESID 91 (R): CA 61.720 61.720 59.193 2.527 RESID 91 (R): CB 31.311 31.311 29.893 1.417 RESID 91 (R): H 7.096 7.096 7.486 -0.390 RESID 92 (E): N 118.048 118.048 121.008 -2.960 RESID 92 (E): HA 3.533 3.533 4.084 -0.551 RESID 92 (E): C 180.174 180.174 178.352 1.822 RESID 92 (E): CA 59.783 59.783 59.819 -0.036 RESID 92 (E): CB 29.837 29.837 29.461 0.376 RESID 92 (E): H 8.252 8.252 8.696 -0.444 RESID 93 (D): N 123.093 123.093 120.138 2.955 RESID 93 (D): HA 4.454 4.454 4.404 0.050 RESID 93 (D): C 177.791 177.791 178.922 -1.131 RESID 93 (D): CA 58.371 58.371 57.205 1.166 RESID 93 (D): CB 39.567 39.567 40.531 -0.964 RESID 93 (D): H 8.177 8.177 8.420 -0.243 RESID 94 (L): N 121.052 121.052 121.536 -0.484 RESID 94 (L): HA 3.772 3.772 4.373 -0.601 RESID 94 (L): C 178.413 178.413 178.715 -0.302 RESID 94 (L): CA 58.472 58.472 57.828 0.644 RESID 94 (L): CB 41.515 41.515 42.012 -0.497 RESID 94 (L): H 7.942 7.942 7.834 0.108 RESID 95 (I): N 119.807 119.807 119.333 0.474 RESID 95 (I): HA 3.070 3.070 3.801 -0.731 RESID 95 (I): C 176.377 176.377 177.543 -1.166 RESID 95 (I): CA 66.087 66.087 65.580 0.507 RESID 95 (I): CB 37.798 37.798 37.637 0.161 RESID 95 (I): H 8.388 8.388 8.379 0.009 RESID 96 (A): N 123.152 123.152 123.287 -0.135 RESID 96 (A): HA 3.891 3.891 3.950 -0.059 RESID 96 (A): C 180.944 180.944 179.293 1.651 RESID 96 (A): CA 55.411 55.411 55.205 0.206 RESID 96 (A): CB 17.600 17.600 17.883 -0.283 RESID 96 (A): H 7.768 7.768 8.217 -0.449 RESID 97 (Y): N 118.271 118.271 119.691 -1.420 RESID 97 (Y): HA 4.124 4.124 4.169 -0.045 RESID 97 (Y): C 176.502 176.502 177.309 -0.807 RESID 97 (Y): CA 62.043 62.043 60.997 1.046 RESID 97 (Y): CB 37.649 37.649 38.748 -1.099 RESID 97 (Y): H 7.909 7.909 7.913 -0.004 RESID 98 (L): N 119.198 119.198 120.267 -1.069 RESID 98 (L): HA 3.317 3.317 3.496 -0.179 RESID 98 (L): C 179.347 179.347 179.149 0.198 RESID 98 (L): CA 57.975 57.975 58.373 -0.398 RESID 98 (L): CB 42.100 42.100 41.705 0.395 RESID 98 (L): H 8.706 8.706 8.642 0.064 RESID 99 (K): N 124.160 124.160 117.845 6.315 RESID 99 (K): HA 2.469 2.469 3.505 -1.036 RESID 99 (K): C 177.135 177.135 178.000 -0.865 RESID 99 (K): CA 59.569 59.569 58.870 0.699 RESID 99 (K): CB 32.273 32.273 32.086 0.187 RESID 99 (K): H 8.801 8.801 7.976 0.825 RESID 100 (K): N 117.416 117.416 116.612 0.804 RESID 100 (K): HA 4.058 4.058 4.143 -0.085 RESID 100 (K): C 178.925 178.925 178.118 0.807 RESID 100 (K): CA 58.206 58.206 58.131 0.075 RESID 100 (K): CB 33.716 33.716 32.716 1.000 RESID 100 (K): H 6.728 6.728 7.207 -0.479 RESID 101 (A): N 119.942 119.942 121.518 -1.576 RESID 101 (A): HA 4.017 4.017 4.135 -0.118 RESID 101 (A): C 180.023 180.023 178.679 1.344 RESID 101 (A): CA 55.191 55.191 54.234 0.957 RESID 101 (A): CB 19.281 19.281 17.872 1.409 RESID 101 (A): H 8.600 8.600 7.781 0.819 RESID 102 (T): N 102.435 102.435 109.648 -7.213 RESID 102 (T): HA 4.580 4.580 4.302 0.278 RESID 102 (T): C 173.419 173.419 175.791 -2.372 RESID 102 (T): CA 62.434 62.434 64.102 -1.668 RESID 102 (T): CB 69.700 69.700 69.080 0.620 RESID 102 (T): H 7.874 7.874 8.139 -0.265 RESID 103 (N): N 119.206 119.206 117.186 2.020 RESID 103 (N): HA 4.922 4.922 4.723 0.199 RESID 103 (N): C 174.247 174.247 174.504 -0.257 RESID 103 (N): CA 53.053 53.053 53.852 -0.799 RESID 103 (N): CB 42.095 42.095 39.718 2.377 RESID 103 (N): H 7.110 7.110 8.388 -1.278 N HA C CA CB H RESID 3 (V): -0.325 -0.420 0.953 1.403 0.274 -0.151 RESID 4 (E): 0.373 -0.194 1.743 -1.111 0.714 -0.521 RESID 5 (K): 1.764 -0.288 1.853 1.355 1.071 -0.277 RESID 6 (G): -0.484 ----- -0.990 0.080 ----- -0.070 RESID 7 (K): 2.964 -0.384 0.050 0.928 0.386 0.499 RESID 8 (K): -2.501 -0.185 0.697 0.346 0.178 -0.431 RESID 9 (I): 1.105 -0.439 -1.163 0.342 0.041 -0.529 RESID 10 (F): 0.159 -0.935 1.741 2.272 0.056 0.793 RESID 11 (V): 5.390 0.632 1.351 1.522 0.862 0.608 RESID 12 (Q): 1.964 -0.139 1.403 2.125 0.502 0.249 RESID 13 (K): -6.410 -0.216 0.009 -1.508 1.002 0.658 RESID 14 (C): -1.372 -0.199 2.229 -3.766 9.263 0.476 RESID 15 (A): 0.322 2.318 -0.405 0.993 3.238 0.311 RESID 16 (Q): 0.971 0.794 0.865 0.780 0.468 1.450 RESID 17 (C): 0.223 0.926 2.788 0.996 9.185 1.737 RESID 18 (X): -9878.830 ----- -9820.840 -9921.250 ----- -9987.530 RESID 19 (T): 2.807 1.483 1.277 -1.182 1.714 1.747 RESID 20 (V): -5.207 1.303 ----- -1.080 3.078 0.504 RESID 21 (E): ----- -0.361 1.954 4.492 -1.361 1.580 RESID 22 (K): 1.251 0.227 1.284 1.125 0.112 0.268 RESID 23 (G): 6.824 ----- 1.030 0.522 ----- 1.451 RESID 24 (G): -0.017 ----- 0.067 0.775 ----- 0.069 RESID 25 (K): -1.186 -0.232 4.630 1.461 1.073 0.629 RESID 26 (H): -0.062 0.266 1.576 1.086 1.280 0.483 RESID 27 (K): 2.031 0.011 ----- -0.114 ----- 0.098 RESID 28 (T): ----- -1.035 -1.296 2.955 1.202 -1.163 RESID 29 (G): -4.682 ----- ----- -6.097 ----- -0.848 RESID 30 (P): ----- -0.900 2.694 -1.277 -3.527 ----- RESID 31 (N): 9.381 1.316 1.901 3.537 2.848 3.377 RESID 32 (L): 1.404 0.651 -0.691 1.296 4.134 1.128 RESID 33 (H): 1.700 ----- 1.693 4.977 ----- 0.459 RESID 34 (G): 1.771 ----- -0.141 0.453 ----- 0.344 RESID 35 (L): -3.161 -0.747 -0.081 0.660 2.357 -0.716 RESID 36 (F): -3.794 -0.815 1.252 0.657 0.419 0.330 RESID 37 (G): -0.298 ----- -0.350 0.566 ----- 0.686 RESID 38 (R): 2.054 0.308 -0.272 0.116 2.340 -0.040 RESID 39 (K): 0.210 1.171 1.357 0.035 0.761 -0.065 RESID 40 (T): -2.179 -0.032 1.961 -0.818 0.155 -0.191 RESID 41 (G): 0.256 ----- 0.925 0.513 ----- 0.330 RESID 42 (Q): -4.318 -0.004 0.899 -0.209 -0.197 -0.827 RESID 43 (A): 0.759 0.109 ----- 0.899 0.212 -0.152 RESID 45 (G): ----- ----- 0.167 1.120 ----- 0.760 RESID 46 (F): 0.764 -1.095 -0.200 -0.151 -2.349 -0.552 RESID 47 (T): 1.787 -0.507 -1.856 -0.855 0.266 -0.739 RESID 48 (Y): 0.157 -0.410 2.493 -1.878 2.687 0.072 RESID 49 (T): 2.053 -0.364 1.367 1.554 -0.093 1.023 RESID 50 (D): -0.407 -0.064 0.949 -1.373 -0.562 -0.153 RESID 51 (A): -0.349 0.057 1.194 0.987 0.810 -0.301 RESID 52 (N): 2.113 -0.004 1.565 0.322 1.888 0.873 RESID 53 (K): 1.411 -0.478 0.660 1.678 0.505 0.360 RESID 54 (N): -4.090 0.182 1.407 -0.206 0.820 0.349 RESID 55 (K): 5.423 0.445 2.535 1.759 0.569 -0.489 RESID 56 (G): -2.556 ----- 0.684 1.317 ----- -0.360 RESID 57 (I): -3.360 0.043 0.686 -0.718 0.630 -0.673 RESID 58 (T): 0.739 -0.085 0.922 0.778 0.121 0.039 RESID 59 (W): 3.139 0.277 -1.929 0.962 1.399 0.986 RESID 60 (K): -1.735 -0.464 -2.012 -0.003 -0.911 -0.881 RESID 61 (E): 2.145 -0.671 0.195 3.542 -0.858 1.534 RESID 62 (E): -2.051 -0.295 1.016 1.417 0.690 0.958 RESID 63 (T): -2.992 0.208 1.291 -2.255 0.872 -1.346 RESID 64 (L): 1.726 -0.233 0.030 1.023 0.810 1.088 RESID 65 (M): 0.289 -0.289 -0.492 -1.418 -0.011 0.843 RESID 66 (E): 0.892 0.239 -0.722 -0.207 2.507 -1.132 RESID 67 (Y): 2.688 -0.404 0.368 0.082 1.726 0.977 RESID 68 (L): -5.488 -1.476 -0.756 -0.418 -12.931 -0.023 RESID 69 (E): 4.602 -0.664 0.455 2.487 -0.788 -1.005 RESID 70 (N): -10.587 -0.517 ----- -0.167 -1.283 -0.497 RESID 71 (P): ----- 2.134 1.420 3.572 2.558 ----- RESID 72 (K): -3.014 1.162 0.658 0.221 1.264 0.904 RESID 73 (K): 2.154 0.337 1.226 -0.383 1.598 0.014 RESID 74 (Y): 2.397 0.322 0.882 1.232 0.788 0.378 RESID 75 (I): -2.456 ----- ----- 1.218 ----- 1.851 RESID 76 (P): ----- 0.808 1.807 0.688 -0.068 ----- RESID 77 (G): -0.686 ----- 1.590 0.444 ----- 0.981 RESID 78 (T): -1.758 0.961 -1.294 -0.396 1.004 1.015 RESID 79 (K): -4.679 0.451 0.071 -0.183 0.145 -0.641 RESID 80 (M): 0.203 -1.841 1.954 9.114 -0.664 1.237 RESID 81 (I): 8.147 0.557 0.937 0.112 -2.233 0.067 RESID 82 (F): -1.239 -1.232 ----- 3.100 2.612 0.836 RESID 83 (A): ----- ----- ----- ----- 21.652 ----- RESID 84 (G): -10.544 ----- -1.117 -0.946 ----- -3.644 RESID 85 (I): 2.598 -0.401 -0.586 -1.209 -2.453 0.564 RESID 86 (K): 3.319 -0.560 1.461 2.083 -0.433 -0.037 RESID 87 (K): -1.789 -0.314 ----- 2.215 ----- -0.060 RESID 88 (K): 6.323 -0.577 0.389 0.108 0.694 0.040 RESID 89 (T): -1.341 -0.247 -0.770 -0.288 0.377 -0.131 RESID 90 (E): -3.284 -0.078 -0.180 -1.558 0.897 -2.483 RESID 91 (R): 0.530 -0.932 -0.796 2.527 1.417 -0.390 RESID 92 (E): -2.960 -0.551 1.822 -0.036 0.376 -0.444 RESID 93 (D): 2.955 0.050 -1.131 1.166 -0.964 -0.243 RESID 94 (L): -0.484 -0.601 -0.302 0.644 -0.497 0.108 RESID 95 (I): 0.474 -0.731 -1.166 0.507 0.161 0.009 RESID 96 (A): -0.135 -0.059 1.651 0.206 -0.283 -0.449 RESID 97 (Y): -1.420 -0.045 -0.807 1.046 -1.099 -0.004 RESID 98 (L): -1.069 -0.179 0.198 -0.398 0.395 0.064 RESID 99 (K): 6.315 -1.036 -0.865 0.699 0.187 0.825 RESID 100 (K): 0.804 -0.085 0.807 0.075 1.000 -0.479 RESID 101 (A): -1.576 -0.118 1.344 0.957 1.409 0.819 RESID 102 (T): -7.213 0.278 -2.372 -1.668 0.620 -0.265 RESID 103 (N): 2.020 0.199 -0.257 -0.799 2.377 -1.278 DATA CS_STAT_INFO N RMS: 1018.929 ppm Count: 94 Average Difference: 105.072 +/- 1018.931 ppm DATA CS_STAT_INFO HA RMS: 0.698 ppm Count: 108 Average Difference: 0.069 +/- 0.698 ppm DATA CS_STAT_INFO C RMS: 1023.895 ppm Count: 92 Average Difference: 106.186 +/- 1023.954 ppm DATA CS_STAT_INFO CA RMS: 992.126 ppm Count: 100 Average Difference: 98.660 +/- 992.182 ppm DATA CS_STAT_INFO CB RMS: 3.380 ppm Count: 85 Average Difference: -0.863 +/- 3.287 ppm DATA CS_STAT_INFO HN RMS: 1014.081 ppm Count: 97 Average Difference: 102.796 +/- 1014.098 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 120.400 4.927 RESID 2 (D): HA 4.746 4.746 5.065 -0.319 RESID 2 (D): C 176.061 176.061 175.601 0.460 RESID 2 (D): CA 53.144 53.144 53.795 -0.651 RESID 2 (D): CB 42.761 42.761 42.754 0.007 RESID 2 (D): H 9.430 9.430 7.750 1.680 RESID 3 (V): N 124.442 124.442 124.888 -0.446 RESID 3 (V): HA 3.447 3.447 3.844 -0.397 RESID 3 (V): C 177.705 177.705 176.948 0.757 RESID 3 (V): CA 66.460 66.460 65.522 0.938 RESID 3 (V): CB 32.669 32.669 32.457 0.212 RESID 3 (V): H 8.549 8.549 8.642 -0.093 RESID 4 (E): N 120.767 120.767 120.648 0.119 RESID 4 (E): HA 4.008 4.008 4.167 -0.159 RESID 4 (E): C 180.435 180.435 178.369 2.066 RESID 4 (E): CA 59.058 59.058 59.793 -0.735 RESID 4 (E): CB 29.700 29.700 28.895 0.805 RESID 4 (E): H 8.068 8.068 8.494 -0.426 RESID 5 (K): N 121.422 121.422 119.765 1.657 RESID 5 (K): HA 3.856 3.856 4.176 -0.320 RESID 5 (K): C 180.659 180.659 178.782 1.877 RESID 5 (K): CA 59.831 59.831 58.160 1.671 RESID 5 (K): CB 33.106 33.106 31.649 1.457 RESID 5 (K): H 8.022 8.022 8.289 -0.267 RESID 6 (G): N 107.678 107.678 108.213 -0.535 RESID 6 (G): C 174.426 174.426 175.573 -1.147 RESID 6 (G): CA 46.997 46.997 47.166 -0.169 RESID 6 (G): H 8.587 8.587 8.651 -0.064 RESID 7 (K): N 124.439 124.439 121.510 2.929 RESID 7 (K): HA 2.232 2.232 2.538 -0.306 RESID 7 (K): C 177.774 177.774 177.775 -0.001 RESID 7 (K): CA 59.470 59.470 58.554 0.916 RESID 7 (K): CB 32.288 32.288 31.887 0.401 RESID 7 (K): H 7.978 7.978 7.475 0.503 RESID 8 (K): N 117.447 117.447 119.934 -2.487 RESID 8 (K): HA 3.850 3.850 4.030 -0.180 RESID 8 (K): C 179.607 179.607 178.975 0.632 RESID 8 (K): CA 59.706 59.706 59.340 0.366 RESID 8 (K): CB 32.498 32.498 32.329 0.169 RESID 8 (K): H 6.903 6.903 7.308 -0.405 RESID 9 (I): N 119.415 119.415 118.314 1.101 RESID 9 (I): HA 3.480 3.480 3.925 -0.445 RESID 9 (I): C 177.247 177.247 178.385 -1.138 RESID 9 (I): CA 64.988 64.988 64.721 0.267 RESID 9 (I): CB 37.682 37.682 37.659 0.023 RESID 9 (I): H 7.492 7.492 8.250 -0.758 RESID 10 (F): N 121.305 121.305 121.103 0.202 RESID 10 (F): HA 3.416 3.416 4.361 -0.945 RESID 10 (F): C 178.987 178.987 177.201 1.786 RESID 10 (F): CA 63.111 63.111 60.898 2.213 RESID 10 (F): CB 39.903 39.903 39.821 0.082 RESID 10 (F): H 8.371 8.371 7.616 0.755 RESID 11 (V): N 121.877 121.877 116.162 5.715 RESID 11 (V): HA 3.818 3.818 3.223 0.595 RESID 11 (V): C 177.919 177.919 176.543 1.376 RESID 11 (V): CA 66.838 66.838 65.225 1.613 RESID 11 (V): CB 32.371 32.371 31.541 0.830 RESID 11 (V): H 8.840 8.840 8.155 0.685 RESID 12 (Q): N 117.713 117.713 115.659 2.054 RESID 12 (Q): HA 4.107 4.107 4.264 -0.157 RESID 12 (Q): C 178.518 178.518 177.247 1.271 RESID 12 (Q): CA 58.951 58.951 56.811 2.140 RESID 12 (Q): CB 29.917 29.917 29.644 0.273 RESID 12 (Q): H 7.801 7.801 7.543 0.258 RESID 13 (K): N 112.840 112.840 118.434 -5.594 RESID 13 (K): HA 4.286 4.286 4.784 -0.498 RESID 13 (K): C 176.952 176.952 177.338 -0.386 RESID 13 (K): CA 56.950 56.950 57.482 -0.532 RESID 13 (K): CB 35.089 35.089 33.915 1.174 RESID 13 (K): H 8.435 8.435 7.988 0.447 RESID 14 (C): N 115.465 115.465 116.906 -1.441 RESID 14 (C): HA 4.420 4.420 4.720 -0.300 RESID 14 (C): C 178.611 178.611 176.485 2.126 RESID 14 (C): CA 55.043 55.043 58.902 -3.859 RESID 14 (C): CB 37.820 37.820 28.326 9.494 RESID 14 (C): H 8.059 8.059 7.647 0.412 RESID 15 (A): N 123.801 123.801 123.184 0.617 RESID 15 (A): HA 5.926 5.926 3.637 2.289 RESID 15 (A): C 178.892 178.892 179.823 -0.931 RESID 15 (A): CA 55.549 55.549 54.507 1.042 RESID 15 (A): CB 20.741 20.741 17.589 3.152 RESID 15 (A): H 8.081 8.081 7.761 0.320 RESID 16 (Q): N 117.766 117.766 117.006 0.760 RESID 16 (Q): HA 4.677 4.677 3.893 0.784 RESID 16 (Q): C 178.004 178.004 176.045 1.959 RESID 16 (Q): CA 59.499 59.499 58.359 1.140 RESID 16 (Q): CB 29.153 29.153 28.715 0.438 RESID 16 (Q): H 9.882 9.882 8.466 1.416 RESID 17 (C): N 114.749 114.749 115.390 -0.641 RESID 17 (C): HA 5.968 5.968 4.938 1.030 RESID 17 (C): C 175.926 175.926 173.322 2.604 RESID 17 (C): CA 58.348 58.348 56.885 1.463 RESID 17 (C): CB 36.453 36.453 26.739 9.714 RESID 17 (C): H 9.567 9.567 7.654 1.913 RESID 18 (X): N 119.043 119.043 9998.610 -9879.570 RESID 18 (X): C 177.337 177.337 9997.810 -9820.470 RESID 18 (X): CA 77.285 77.285 9999.130 -9921.840 RESID 18 (X): H 10.857 10.857 9998.130 -9987.270 RESID 19 (T): N 114.199 114.199 112.225 1.974 RESID 19 (T): HA 6.203 6.203 4.679 1.524 RESID 19 (T): C 176.450 176.450 174.805 1.645 RESID 19 (T): CA 61.172 61.172 62.702 -1.530 RESID 19 (T): CB 73.084 73.084 70.005 3.079 RESID 19 (T): H 10.573 10.573 8.879 1.694 RESID 20 (V): N 112.153 112.153 117.955 -5.802 RESID 20 (V): HA 4.974 4.974 3.684 1.290 RESID 20 (V): CA 62.595 62.595 63.882 -1.287 RESID 20 (V): CB 33.146 33.146 30.121 3.025 RESID 20 (V): H 8.850 8.850 8.295 0.555 RESID 21 (E): HA 4.623 4.623 5.032 -0.409 RESID 21 (E): C 178.385 178.385 175.720 2.665 RESID 21 (E): CA 57.443 57.443 53.138 4.305 RESID 21 (E): CB 30.716 30.716 31.919 -1.203 RESID 21 (E): H 9.468 9.468 7.832 1.636 RESID 22 (K): N 127.291 127.291 127.154 0.137 RESID 22 (K): HA 3.362 3.362 3.389 -0.027 RESID 22 (K): C 178.455 178.455 177.149 1.306 RESID 22 (K): CA 58.772 58.772 58.186 0.586 RESID 22 (K): CB 31.922 31.922 32.146 -0.224 RESID 22 (K): H 9.046 9.046 8.017 1.029 RESID 23 (G): N 118.212 118.212 111.660 6.552 RESID 23 (G): C 175.300 175.300 174.183 1.117 RESID 23 (G): CA 45.495 45.495 44.813 0.682 RESID 23 (G): H 9.382 9.382 7.592 1.790 RESID 24 (G): N 108.270 108.270 108.737 -0.467 RESID 24 (G): C 173.098 173.098 173.090 0.008 RESID 24 (G): CA 45.296 45.296 44.535 0.761 RESID 24 (G): H 8.248 8.248 8.267 -0.019 RESID 25 (K): N 119.305 119.305 120.645 -1.340 RESID 25 (K): HA 4.226 4.226 4.498 -0.272 RESID 25 (K): C 179.741 179.741 174.788 4.953 RESID 25 (K): CA 56.405 56.405 54.706 1.699 RESID 25 (K): CB 34.069 34.069 34.091 -0.022 RESID 25 (K): H 8.771 8.771 8.280 0.491 RESID 26 (H): N 122.542 122.542 120.938 1.604 RESID 26 (H): HA 5.015 5.015 4.614 0.401 RESID 26 (H): C 176.472 176.472 174.763 1.709 RESID 26 (H): CA 56.321 56.321 55.722 0.599 RESID 26 (H): CB 31.291 31.291 29.757 1.534 RESID 26 (H): H 8.819 8.819 8.015 0.804 RESID 27 (K): N 126.438 126.438 127.059 -0.621 RESID 27 (K): HA 4.640 4.640 4.580 0.060 RESID 27 (K): CA 55.438 55.438 55.145 0.293 RESID 27 (K): H 8.140 8.140 8.183 -0.043 RESID 28 (T): HA 3.037 3.037 4.092 -1.055 RESID 28 (T): C 172.334 172.334 173.168 -0.834 RESID 28 (T): CA 66.405 66.405 63.346 3.059 RESID 28 (T): CB 69.165 69.165 68.147 1.018 RESID 28 (T): H 7.895 7.895 9.135 -1.240 RESID 29 (G): N 100.174 100.174 104.350 -4.176 RESID 29 (G): CA 37.770 37.770 43.566 -5.796 RESID 29 (G): H 6.934 6.934 7.619 -0.685 RESID 30 (P): HA 3.711 3.711 4.575 -0.865 RESID 30 (P): C 178.203 178.203 175.702 2.501 RESID 30 (P): CA 60.233 60.233 61.597 -1.364 RESID 30 (P): CB 29.826 29.826 33.212 -3.386 RESID 31 (N): N 127.641 127.641 118.993 8.648 RESID 31 (N): HA 5.911 5.911 4.580 1.331 RESID 31 (N): C 177.382 177.382 176.294 1.088 RESID 31 (N): CA 56.396 56.396 52.733 3.663 RESID 31 (N): CB 41.700 41.700 38.532 3.168 RESID 31 (N): H 11.549 11.549 8.274 3.275 RESID 32 (L): N 122.593 122.593 121.403 1.190 RESID 32 (L): HA 4.966 4.966 4.273 0.693 RESID 32 (L): C 175.707 175.707 176.631 -0.924 RESID 32 (L): CA 54.644 54.644 53.352 1.292 RESID 32 (L): CB 44.788 44.788 39.935 4.853 RESID 32 (L): H 9.534 9.534 8.601 0.933 RESID 33 (H): N 120.713 120.713 120.187 0.526 RESID 33 (H): C 178.262 178.262 176.499 1.763 RESID 33 (H): CA 61.802 61.802 56.957 4.845 RESID 33 (H): H 8.070 8.070 7.364 0.706 RESID 34 (G): N 115.406 115.406 113.731 1.675 RESID 34 (G): C 174.580 174.580 174.672 -0.092 RESID 34 (G): CA 46.358 46.358 45.899 0.459 RESID 34 (G): H 8.969 8.969 8.845 0.124 RESID 35 (L): N 117.613 117.613 120.799 -3.186 RESID 35 (L): HA 3.593 3.593 4.343 -0.750 RESID 35 (L): C 177.238 177.238 177.311 -0.073 RESID 35 (L): CA 58.403 58.403 57.708 0.695 RESID 35 (L): CB 44.635 44.635 42.300 2.335 RESID 35 (L): H 7.114 7.114 7.852 -0.738 RESID 36 (F): N 112.666 112.666 116.440 -3.774 RESID 36 (F): HA 3.751 3.751 4.531 -0.780 RESID 36 (F): C 177.954 177.954 176.680 1.274 RESID 36 (F): CA 60.461 60.461 59.919 0.542 RESID 36 (F): CB 37.505 37.505 37.100 0.405 RESID 36 (F): H 8.604 8.604 8.310 0.294 RESID 37 (G): N 111.885 111.885 112.188 -0.303 RESID 37 (G): C 173.567 173.567 173.939 -0.372 RESID 37 (G): CA 45.263 45.263 44.688 0.575 RESID 37 (G): H 9.282 9.282 8.586 0.696 RESID 38 (R): N 124.259 124.259 122.160 2.099 RESID 38 (R): HA 4.618 4.618 4.316 0.302 RESID 38 (R): C 175.127 175.127 175.430 -0.303 RESID 38 (R): CA 55.524 55.524 55.435 0.089 RESID 38 (R): CB 33.658 33.658 31.335 2.323 RESID 38 (R): H 8.166 8.166 8.281 -0.115 RESID 39 (K): N 121.624 121.624 121.516 0.108 RESID 39 (K): HA 4.875 4.875 3.708 1.167 RESID 39 (K): C 177.594 177.594 176.246 1.348 RESID 39 (K): CA 55.876 55.876 55.690 0.186 RESID 39 (K): CB 33.873 33.873 33.057 0.816 RESID 39 (K): H 8.066 8.066 8.159 -0.093 RESID 40 (T): N 109.499 109.499 112.230 -2.731 RESID 40 (T): HA 4.139 4.139 4.115 0.024 RESID 40 (T): C 176.908 176.908 174.844 2.064 RESID 40 (T): CA 61.858 61.858 63.346 -1.488 RESID 40 (T): CB 69.194 69.194 69.258 -0.064 RESID 40 (T): H 7.543 7.543 7.696 -0.153 RESID 41 (G): N 109.984 109.984 110.677 -0.693 RESID 41 (G): C 174.930 174.930 173.818 1.112 RESID 41 (G): CA 46.206 46.206 45.219 0.987 RESID 41 (G): H 9.139 9.139 8.833 0.306 RESID 42 (Q): N 113.478 113.478 117.851 -4.373 RESID 42 (Q): HA 4.401 4.401 4.402 -0.001 RESID 42 (Q): C 175.969 175.969 174.891 1.078 RESID 42 (Q): CA 54.940 54.940 55.080 -0.140 RESID 42 (Q): CB 30.233 30.233 30.171 0.062 RESID 42 (Q): H 7.683 7.683 8.156 -0.473 RESID 43 (A): N 125.988 125.988 124.787 1.201 RESID 43 (A): HA 4.756 4.756 4.686 0.070 RESID 43 (A): CA 51.910 51.910 50.754 1.156 RESID 43 (A): CB 19.032 19.032 18.947 0.085 RESID 43 (A): H 8.037 8.037 8.512 -0.475 RESID 45 (G): C 172.874 172.874 172.670 0.204 RESID 45 (G): CA 46.173 46.173 44.836 1.337 RESID 45 (G): H 8.898 8.898 8.103 0.795 RESID 46 (F): N 120.026 120.026 119.019 1.007 RESID 46 (F): HA 3.640 3.640 4.719 -1.079 RESID 46 (F): C 173.430 173.430 173.985 -0.555 RESID 46 (F): CA 56.857 56.857 56.753 0.104 RESID 46 (F): CB 40.298 40.298 42.487 -2.189 RESID 46 (F): H 6.831 6.831 7.335 -0.504 RESID 47 (T): N 124.028 124.028 121.508 2.520 RESID 47 (T): HA 3.745 3.745 4.210 -0.465 RESID 47 (T): C 171.710 171.710 173.757 -2.047 RESID 47 (T): CA 61.398 61.398 62.303 -0.905 RESID 47 (T): CB 67.744 67.744 67.681 0.063 RESID 47 (T): H 6.703 6.703 7.335 -0.632 RESID 48 (Y): N 127.004 127.004 127.144 -0.140 RESID 48 (Y): HA 4.079 4.079 4.489 -0.410 RESID 48 (Y): C 178.877 178.877 176.684 2.193 RESID 48 (Y): CA 57.975 57.975 59.522 -1.547 RESID 48 (Y): CB 41.924 41.924 39.147 2.777 RESID 48 (Y): H 7.958 7.958 7.950 0.008 RESID 49 (T): N 112.939 112.939 111.719 1.220 RESID 49 (T): HA 4.134 4.134 4.454 -0.320 RESID 49 (T): C 176.431 176.431 175.062 1.369 RESID 49 (T): CA 62.520 62.520 60.918 1.602 RESID 49 (T): CB 71.711 71.711 71.621 0.090 RESID 49 (T): H 9.604 9.604 8.592 1.012 RESID 50 (D): N 123.168 123.168 123.144 0.024 RESID 50 (D): HA 4.220 4.220 4.286 -0.066 RESID 50 (D): C 178.458 178.458 177.491 0.967 RESID 50 (D): CA 57.728 57.728 58.156 -0.428 RESID 50 (D): CB 39.986 39.986 40.872 -0.886 RESID 50 (D): H 8.830 8.830 8.952 -0.122 RESID 51 (A): N 120.162 120.162 120.441 -0.279 RESID 51 (A): HA 4.155 4.155 4.094 0.061 RESID 51 (A): C 180.119 180.119 179.118 1.001 RESID 51 (A): CA 55.626 55.626 54.706 0.920 RESID 51 (A): CB 19.406 19.406 18.666 0.740 RESID 51 (A): H 8.043 8.043 8.392 -0.349 RESID 52 (N): N 117.588 117.588 115.477 2.111 RESID 52 (N): HA 4.661 4.661 4.675 -0.014 RESID 52 (N): C 179.386 179.386 177.800 1.586 RESID 52 (N): CA 55.377 55.377 55.061 0.316 RESID 52 (N): CB 40.692 40.692 38.863 1.829 RESID 52 (N): H 8.548 8.548 7.670 0.878 RESID 53 (K): N 121.697 121.697 120.294 1.403 RESID 53 (K): HA 3.723 3.723 4.205 -0.482 RESID 53 (K): C 177.884 177.884 177.258 0.626 RESID 53 (K): CA 59.869 59.869 58.159 1.710 RESID 53 (K): CB 32.737 32.737 32.217 0.520 RESID 53 (K): H 8.617 8.617 8.249 0.368 RESID 54 (N): N 113.128 113.128 116.990 -3.862 RESID 54 (N): HA 4.715 4.715 4.539 0.176 RESID 54 (N): C 176.487 176.487 175.047 1.440 RESID 54 (N): CA 53.587 53.587 54.170 -0.584 RESID 54 (N): CB 39.383 39.383 38.699 0.684 RESID 54 (N): H 8.155 8.155 7.790 0.365 RESID 55 (K): N 121.902 121.902 116.675 5.227 RESID 55 (K): HA 4.247 4.247 3.799 0.448 RESID 55 (K): C 178.095 178.095 175.901 2.194 RESID 55 (K): CA 58.631 58.631 56.696 1.935 RESID 55 (K): CB 30.548 30.548 30.020 0.528 RESID 55 (K): H 6.992 6.992 7.434 -0.442 RESID 56 (G): N 103.464 103.464 105.959 -2.495 RESID 56 (G): C 174.871 174.871 173.935 0.936 RESID 56 (G): CA 47.054 47.054 45.839 1.215 RESID 56 (G): H 7.814 7.814 8.179 -0.365 RESID 57 (I): N 111.554 111.554 114.751 -3.197 RESID 57 (I): HA 4.463 4.463 4.484 -0.021 RESID 57 (I): C 174.390 174.390 173.662 0.728 RESID 57 (I): CA 58.054 58.054 59.115 -1.062 RESID 57 (I): CB 41.305 41.305 40.655 0.650 RESID 57 (I): H 6.520 6.520 7.200 -0.680 RESID 58 (T): N 116.798 116.798 116.661 0.137 RESID 58 (T): HA 4.123 4.123 4.175 -0.052 RESID 58 (T): C 175.074 175.074 174.109 0.965 RESID 58 (T): CA 62.197 62.197 61.184 1.013 RESID 58 (T): CB 70.074 70.074 69.789 0.285 RESID 58 (T): H 8.234 8.234 8.163 0.071 RESID 59 (W): N 129.587 129.587 126.467 3.120 RESID 59 (W): HA 4.654 4.654 4.364 0.290 RESID 59 (W): C 174.014 174.014 175.921 -1.907 RESID 59 (W): CA 57.586 57.586 56.603 0.983 RESID 59 (W): CB 30.013 30.013 28.550 1.463 RESID 59 (W): H 8.719 8.719 7.892 0.827 RESID 60 (K): N 120.541 120.541 122.316 -1.775 RESID 60 (K): HA 4.267 4.267 4.716 -0.449 RESID 60 (K): C 174.984 174.984 176.917 -1.933 RESID 60 (K): CA 55.062 55.062 55.084 -0.022 RESID 60 (K): CB 34.414 34.414 35.373 -0.959 RESID 60 (K): H 7.963 7.963 8.756 -0.793 RESID 61 (E): N 123.394 123.394 121.083 2.311 RESID 61 (E): HA 3.605 3.605 4.301 -0.696 RESID 61 (E): C 178.295 178.295 178.106 0.189 RESID 61 (E): CA 63.716 63.716 60.135 3.581 RESID 61 (E): CB 28.912 28.912 29.840 -0.928 RESID 61 (E): H 10.495 10.495 8.945 1.550 RESID 62 (E): N 114.897 114.897 117.377 -2.480 RESID 62 (E): HA 3.923 3.923 4.190 -0.267 RESID 62 (E): C 179.891 179.891 179.023 0.868 RESID 62 (E): CA 61.030 61.030 59.492 1.538 RESID 62 (E): CB 29.784 29.784 28.990 0.794 RESID 62 (E): H 9.539 9.539 8.609 0.930 RESID 63 (T): N 108.917 108.917 111.654 -2.737 RESID 63 (T): HA 4.334 4.334 4.102 0.232 RESID 63 (T): C 177.676 177.676 176.343 1.333 RESID 63 (T): CA 63.270 63.270 65.282 -2.012 RESID 63 (T): CB 69.394 69.394 68.595 0.799 RESID 63 (T): H 7.020 7.020 8.263 -1.243 RESID 64 (L): N 122.453 122.453 121.165 1.288 RESID 64 (L): HA 3.795 3.795 4.001 -0.206 RESID 64 (L): C 178.677 178.677 178.808 -0.131 RESID 64 (L): CA 58.403 58.403 57.325 1.078 RESID 64 (L): CB 42.505 42.505 41.812 0.693 RESID 64 (L): H 8.486 8.486 7.515 0.971 RESID 65 (M): N 118.821 118.821 118.516 0.305 RESID 65 (M): HA 3.612 3.612 3.899 -0.287 RESID 65 (M): C 177.829 177.829 178.330 -0.501 RESID 65 (M): CA 58.337 58.337 59.774 -1.437 RESID 65 (M): CB 32.070 32.070 32.088 -0.018 RESID 65 (M): H 8.201 8.201 7.354 0.847 RESID 66 (E): N 118.013 118.013 117.537 0.476 RESID 66 (E): HA 4.329 4.329 4.285 0.044 RESID 66 (E): C 177.843 177.843 178.982 -1.139 RESID 66 (E): CA 58.500 58.500 58.496 0.004 RESID 66 (E): CB 31.176 31.176 28.768 2.408 RESID 66 (E): H 6.614 6.614 7.783 -1.169 RESID 67 (Y): N 121.476 121.476 119.847 1.629 RESID 67 (Y): HA 3.958 3.958 4.225 -0.267 RESID 67 (Y): C 177.174 177.174 177.438 -0.264 RESID 67 (Y): CA 60.431 60.431 60.417 0.014 RESID 67 (Y): CB 40.597 40.597 38.669 1.928 RESID 67 (Y): H 8.055 8.055 7.102 0.953 RESID 68 (L): N 111.349 111.349 118.561 -7.212 RESID 68 (L): HA 2.573 2.573 3.910 -1.337 RESID 68 (L): C 176.974 176.974 178.244 -1.270 RESID 68 (L): CA 55.952 55.952 56.801 -0.849 RESID 68 (L): CB 29.589 29.589 41.955 -12.366 RESID 68 (L): H 8.057 8.057 8.457 -0.400 RESID 69 (E): N 119.386 119.386 116.737 2.649 RESID 69 (E): HA 3.823 3.823 4.458 -0.635 RESID 69 (E): C 176.671 176.671 176.453 0.218 RESID 69 (E): CA 58.972 58.972 57.117 1.855 RESID 69 (E): CB 29.991 29.991 30.320 -0.329 RESID 69 (E): H 6.780 6.780 8.164 -1.384 RESID 70 (N): N 105.939 105.939 116.396 -10.457 RESID 70 (N): HA 4.335 4.335 4.915 -0.580 RESID 70 (N): CA 52.079 52.079 52.097 -0.018 RESID 70 (N): CB 38.200 38.200 39.154 -0.954 RESID 70 (N): H 6.648 6.648 7.208 -0.560 RESID 71 (P): HA 5.411 5.411 3.259 2.152 RESID 71 (P): C 178.905 178.905 177.927 0.978 RESID 71 (P): CA 68.134 68.134 64.755 3.379 RESID 71 (P): CB 34.099 34.099 31.546 2.553 RESID 72 (K): N 115.879 115.879 117.578 -1.699 RESID 72 (K): HA 5.203 5.203 4.115 1.088 RESID 72 (K): C 178.668 178.668 178.583 0.085 RESID 72 (K): CA 59.533 59.533 58.752 0.781 RESID 72 (K): CB 33.194 33.194 31.877 1.317 RESID 72 (K): H 9.396 9.396 8.287 1.109 RESID 73 (K): N 119.836 119.836 118.475 1.361 RESID 73 (K): HA 4.453 4.453 4.089 0.364 RESID 73 (K): C 179.369 179.369 178.112 1.257 RESID 73 (K): CA 58.516 58.516 58.739 -0.223 RESID 73 (K): CB 33.855 33.855 32.218 1.637 RESID 73 (K): H 7.781 7.781 7.893 -0.112 RESID 74 (Y): N 120.782 120.782 118.563 2.219 RESID 74 (Y): HA 4.732 4.732 4.394 0.338 RESID 74 (Y): C 176.660 176.660 175.724 0.936 RESID 74 (Y): CA 62.128 62.128 61.060 1.068 RESID 74 (Y): CB 40.920 40.920 40.049 0.871 RESID 74 (Y): H 8.096 8.096 7.831 0.265 RESID 75 (I): N 115.452 115.452 118.211 -2.759 RESID 75 (I): CA 60.018 60.018 58.794 1.224 RESID 75 (I): H 9.422 9.422 7.585 1.837 RESID 76 (P): HA 5.179 5.179 4.367 0.812 RESID 76 (P): C 179.422 179.422 177.601 1.821 RESID 76 (P): CA 64.964 64.964 64.266 0.698 RESID 76 (P): CB 31.841 31.841 31.908 -0.067 RESID 77 (G): N 111.897 111.897 112.279 -0.382 RESID 77 (G): C 176.491 176.491 174.741 1.750 RESID 77 (G): CA 45.161 45.161 44.772 0.389 RESID 77 (G): H 9.324 9.324 8.374 0.950 RESID 78 (T): N 115.453 115.453 117.939 -2.486 RESID 78 (T): HA 5.253 5.253 4.262 0.991 RESID 78 (T): C 173.519 173.519 173.810 -0.291 RESID 78 (T): CA 62.269 62.269 63.208 -0.939 RESID 78 (T): CB 71.000 71.000 70.375 0.625 RESID 78 (T): H 8.977 8.977 7.862 1.115 RESID 79 (K): N 124.047 124.047 128.240 -4.193 RESID 79 (K): HA 4.906 4.906 4.511 0.395 RESID 79 (K): C 175.167 175.167 175.451 -0.284 RESID 79 (K): CA 55.692 55.692 56.086 -0.394 RESID 79 (K): CB 32.367 32.367 32.413 -0.045 RESID 79 (K): H 8.233 8.233 8.685 -0.452 RESID 80 (M): N 123.146 123.146 124.208 -1.062 RESID 80 (M): HA 2.801 2.801 4.580 -1.779 RESID 80 (M): C 175.469 175.469 173.595 1.874 RESID 80 (M): CA 64.697 64.697 55.476 9.221 RESID 80 (M): CB 33.818 33.818 33.767 0.051 RESID 80 (M): H 9.208 9.208 8.044 1.164 RESID 81 (I): N 135.607 135.607 126.616 8.991 RESID 81 (I): HA 5.050 5.050 4.450 0.600 RESID 81 (I): C 175.576 175.576 174.548 1.028 RESID 81 (I): CA 61.361 61.361 61.632 -0.271 RESID 81 (I): CB 35.892 35.892 38.858 -2.966 RESID 81 (I): H 8.516 8.516 8.402 0.114 RESID 82 (F): N 126.603 126.603 129.310 -2.707 RESID 82 (F): HA 3.520 3.520 4.662 -1.142 RESID 82 (F): CA 59.849 59.849 58.345 1.504 RESID 82 (F): CB 44.420 44.420 40.228 4.192 RESID 82 (F): H 8.928 8.928 8.801 0.127 RESID 83 (A): CB 40.141 40.141 19.424 20.716 RESID 84 (G): N 100.443 100.443 109.797 -9.354 RESID 84 (G): C 172.206 172.206 174.320 -2.114 RESID 84 (G): CA 43.506 43.506 44.003 -0.497 RESID 84 (G): H 4.719 4.719 8.136 -3.417 RESID 85 (I): N 121.145 121.145 120.030 1.115 RESID 85 (I): HA 3.841 3.841 4.129 -0.288 RESID 85 (I): C 175.135 175.135 176.279 -1.144 RESID 85 (I): CA 59.341 59.341 60.586 -1.245 RESID 85 (I): CB 39.221 39.221 37.947 1.274 RESID 85 (I): H 7.972 7.972 8.392 -0.420 RESID 86 (K): N 127.686 127.686 124.205 3.481 RESID 86 (K): HA 3.935 3.935 4.422 -0.487 RESID 86 (K): C 178.878 178.878 177.042 1.836 RESID 86 (K): CA 58.742 58.742 56.339 2.403 RESID 86 (K): CB 32.805 32.805 33.648 -0.842 RESID 86 (K): H 8.407 8.407 8.386 0.021 RESID 87 (K): N 120.624 120.624 120.471 0.153 RESID 87 (K): HA 4.125 4.125 4.558 -0.433 RESID 87 (K): CA 57.666 57.666 55.019 2.647 RESID 87 (K): H 8.192 8.192 8.410 -0.218 RESID 88 (K): N 129.496 129.496 122.888 6.608 RESID 88 (K): HA 3.470 3.470 3.940 -0.470 RESID 88 (K): C 178.422 178.422 178.135 0.287 RESID 88 (K): CA 60.893 60.893 60.950 -0.057 RESID 88 (K): CB 32.773 32.773 31.951 0.821 RESID 88 (K): H 8.953 8.953 8.958 -0.005 RESID 89 (T): N 110.431 110.431 111.583 -1.152 RESID 89 (T): HA 3.886 3.886 4.131 -0.245 RESID 89 (T): C 176.160 176.160 176.906 -0.746 RESID 89 (T): CA 65.219 65.219 65.454 -0.235 RESID 89 (T): CB 68.202 68.202 67.719 0.484 RESID 89 (T): H 8.168 8.168 8.269 -0.101 RESID 90 (E): N 119.164 119.164 122.304 -3.140 RESID 90 (E): HA 3.942 3.942 4.032 -0.089 RESID 90 (E): C 178.756 178.756 178.970 -0.214 RESID 90 (E): CA 58.680 58.680 60.201 -1.521 RESID 90 (E): CB 30.317 30.317 29.404 0.913 RESID 90 (E): H 6.051 6.051 8.545 -2.494 RESID 91 (R): N 117.465 117.465 117.344 0.121 RESID 91 (R): HA 3.179 3.179 4.111 -0.932 RESID 91 (R): C 177.637 177.637 178.452 -0.815 RESID 91 (R): CA 61.720 61.720 59.162 2.558 RESID 91 (R): CB 31.311 31.311 29.924 1.387 RESID 91 (R): H 7.096 7.096 7.566 -0.470 RESID 92 (E): N 118.048 118.048 121.020 -2.972 RESID 92 (E): HA 3.533 3.533 4.068 -0.535 RESID 92 (E): C 180.174 180.174 178.649 1.525 RESID 92 (E): CA 59.783 59.783 59.452 0.331 RESID 92 (E): CB 29.837 29.837 29.150 0.687 RESID 92 (E): H 8.252 8.252 8.773 -0.521 RESID 93 (D): N 123.093 123.093 119.811 3.282 RESID 93 (D): HA 4.454 4.454 4.561 -0.107 RESID 93 (D): C 177.791 177.791 178.702 -0.911 RESID 93 (D): CA 58.371 58.371 57.349 1.022 RESID 93 (D): CB 39.567 39.567 40.439 -0.872 RESID 93 (D): H 8.177 8.177 8.417 -0.240 RESID 94 (L): N 121.052 121.052 121.306 -0.254 RESID 94 (L): HA 3.772 3.772 4.384 -0.612 RESID 94 (L): C 178.413 178.413 178.667 -0.254 RESID 94 (L): CA 58.472 58.472 57.763 0.709 RESID 94 (L): CB 41.515 41.515 42.012 -0.497 RESID 94 (L): H 7.942 7.942 7.756 0.186 RESID 95 (I): N 119.807 119.807 119.557 0.250 RESID 95 (I): HA 3.070 3.070 3.820 -0.750 RESID 95 (I): C 176.377 176.377 177.479 -1.102 RESID 95 (I): CA 66.087 66.087 65.557 0.530 RESID 95 (I): CB 37.798 37.798 37.667 0.131 RESID 95 (I): H 8.388 8.388 8.425 -0.037 RESID 96 (A): N 123.152 123.152 123.427 -0.275 RESID 96 (A): HA 3.891 3.891 3.900 -0.009 RESID 96 (A): C 180.944 180.944 179.013 1.931 RESID 96 (A): CA 55.411 55.411 55.291 0.120 RESID 96 (A): CB 17.600 17.600 18.148 -0.548 RESID 96 (A): H 7.768 7.768 8.410 -0.642 RESID 97 (Y): N 118.271 118.271 119.614 -1.343 RESID 97 (Y): HA 4.124 4.124 4.165 -0.041 RESID 97 (Y): C 176.502 176.502 177.295 -0.793 RESID 97 (Y): CA 62.043 62.043 61.018 1.025 RESID 97 (Y): CB 37.649 37.649 38.715 -1.066 RESID 97 (Y): H 7.909 7.909 7.936 -0.027 RESID 98 (L): N 119.198 119.198 120.237 -1.039 RESID 98 (L): HA 3.317 3.317 3.522 -0.205 RESID 98 (L): C 179.347 179.347 179.196 0.151 RESID 98 (L): CA 57.975 57.975 58.322 -0.347 RESID 98 (L): CB 42.100 42.100 41.711 0.389 RESID 98 (L): H 8.706 8.706 8.375 0.331 RESID 99 (K): N 124.160 124.160 118.719 5.441 RESID 99 (K): HA 2.469 2.469 3.487 -1.018 RESID 99 (K): C 177.135 177.135 178.619 -1.484 RESID 99 (K): CA 59.569 59.569 58.940 0.629 RESID 99 (K): CB 32.273 32.273 31.783 0.490 RESID 99 (K): H 8.801 8.801 8.058 0.743 RESID 100 (K): N 117.416 117.416 117.221 0.195 RESID 100 (K): HA 4.058 4.058 4.060 -0.002 RESID 100 (K): C 178.925 178.925 177.382 1.543 RESID 100 (K): CA 58.206 58.206 58.313 -0.107 RESID 100 (K): CB 33.716 33.716 32.730 0.986 RESID 100 (K): H 6.728 6.728 7.346 -0.618 RESID 101 (A): N 119.942 119.942 120.187 -0.245 RESID 101 (A): HA 4.017 4.017 4.149 -0.132 RESID 101 (A): C 180.023 180.023 178.195 1.828 RESID 101 (A): CA 55.191 55.191 54.015 1.176 RESID 101 (A): CB 19.281 19.281 18.905 0.376 RESID 101 (A): H 8.600 8.600 7.801 0.799 RESID 102 (T): N 102.435 102.435 109.544 -7.109 RESID 102 (T): HA 4.580 4.580 4.223 0.357 RESID 102 (T): C 173.419 173.419 175.964 -2.545 RESID 102 (T): CA 62.434 62.434 64.593 -2.159 RESID 102 (T): CB 69.700 69.700 68.662 1.038 RESID 102 (T): H 7.874 7.874 8.366 -0.492 RESID 103 (N): N 119.206 119.206 117.223 1.983 RESID 103 (N): HA 4.922 4.922 4.781 0.141 RESID 103 (N): C 174.247 174.247 174.578 -0.331 RESID 103 (N): CA 53.053 53.053 54.046 -0.993 RESID 103 (N): CB 42.095 42.095 39.702 2.393 RESID 103 (N): H 7.110 7.110 8.480 -1.370 N HA C CA CB H RESID 3 (V): -0.446 -0.397 0.757 0.938 0.212 -0.093 RESID 4 (E): 0.119 -0.159 2.066 -0.735 0.805 -0.426 RESID 5 (K): 1.657 -0.320 1.877 1.671 1.457 -0.267 RESID 6 (G): -0.535 ----- -1.147 -0.169 ----- -0.064 RESID 7 (K): 2.929 -0.306 -0.001 0.916 0.401 0.503 RESID 8 (K): -2.487 -0.180 0.632 0.366 0.169 -0.405 RESID 9 (I): 1.101 -0.445 -1.138 0.267 0.023 -0.758 RESID 10 (F): 0.202 -0.945 1.786 2.213 0.082 0.755 RESID 11 (V): 5.715 0.595 1.376 1.613 0.830 0.685 RESID 12 (Q): 2.054 -0.157 1.271 2.140 0.273 0.258 RESID 13 (K): -5.594 -0.498 -0.386 -0.532 1.174 0.447 RESID 14 (C): -1.441 -0.300 2.126 -3.859 9.494 0.412 RESID 15 (A): 0.617 2.289 -0.931 1.042 3.152 0.320 RESID 16 (Q): 0.760 0.784 1.959 1.140 0.438 1.416 RESID 17 (C): -0.641 1.030 2.604 1.463 9.714 1.913 RESID 18 (X): -9879.570 ----- -9820.470 -9921.840 ----- -9987.270 RESID 19 (T): 1.974 1.524 1.645 -1.530 3.079 1.694 RESID 20 (V): -5.802 1.290 ----- -1.287 3.025 0.555 RESID 21 (E): ----- -0.409 2.665 4.305 -1.203 1.636 RESID 22 (K): 0.137 -0.027 1.306 0.586 -0.224 1.029 RESID 23 (G): 6.552 ----- 1.117 0.682 ----- 1.790 RESID 24 (G): -0.467 ----- 0.008 0.761 ----- -0.019 RESID 25 (K): -1.340 -0.272 4.953 1.699 -0.022 0.491 RESID 26 (H): 1.604 0.401 1.709 0.599 1.534 0.804 RESID 27 (K): -0.621 0.060 ----- 0.293 ----- -0.043 RESID 28 (T): ----- -1.055 -0.834 3.059 1.018 -1.240 RESID 29 (G): -4.176 ----- ----- -5.796 ----- -0.685 RESID 30 (P): ----- -0.865 2.501 -1.364 -3.386 ----- RESID 31 (N): 8.648 1.331 1.088 3.663 3.168 3.275 RESID 32 (L): 1.190 0.693 -0.924 1.292 4.853 0.933 RESID 33 (H): 0.526 ----- 1.763 4.845 ----- 0.706 RESID 34 (G): 1.675 ----- -0.092 0.459 ----- 0.124 RESID 35 (L): -3.186 -0.750 -0.073 0.695 2.335 -0.738 RESID 36 (F): -3.774 -0.780 1.274 0.542 0.405 0.294 RESID 37 (G): -0.303 ----- -0.372 0.575 ----- 0.696 RESID 38 (R): 2.099 0.302 -0.303 0.089 2.323 -0.115 RESID 39 (K): 0.108 1.167 1.348 0.186 0.816 -0.093 RESID 40 (T): -2.731 0.024 2.064 -1.488 -0.064 -0.153 RESID 41 (G): -0.693 ----- 1.112 0.987 ----- 0.306 RESID 42 (Q): -4.373 -0.001 1.078 -0.140 0.062 -0.473 RESID 43 (A): 1.201 0.070 ----- 1.156 0.085 -0.475 RESID 45 (G): ----- ----- 0.204 1.337 ----- 0.795 RESID 46 (F): 1.007 -1.079 -0.555 0.104 -2.189 -0.504 RESID 47 (T): 2.520 -0.465 -2.047 -0.905 0.063 -0.632 RESID 48 (Y): -0.140 -0.410 2.193 -1.547 2.777 0.008 RESID 49 (T): 1.220 -0.320 1.369 1.602 0.090 1.012 RESID 50 (D): 0.024 -0.066 0.967 -0.428 -0.886 -0.122 RESID 51 (A): -0.279 0.061 1.001 0.920 0.740 -0.349 RESID 52 (N): 2.111 -0.014 1.586 0.316 1.829 0.878 RESID 53 (K): 1.403 -0.482 0.626 1.710 0.520 0.368 RESID 54 (N): -3.862 0.176 1.440 -0.584 0.684 0.365 RESID 55 (K): 5.227 0.448 2.194 1.935 0.528 -0.442 RESID 56 (G): -2.495 ----- 0.936 1.215 ----- -0.365 RESID 57 (I): -3.197 -0.021 0.728 -1.062 0.650 -0.680 RESID 58 (T): 0.137 -0.052 0.965 1.013 0.285 0.071 RESID 59 (W): 3.120 0.290 -1.907 0.983 1.463 0.827 RESID 60 (K): -1.775 -0.449 -1.933 -0.022 -0.959 -0.793 RESID 61 (E): 2.311 -0.696 0.189 3.581 -0.928 1.550 RESID 62 (E): -2.480 -0.267 0.868 1.538 0.794 0.930 RESID 63 (T): -2.737 0.232 1.333 -2.012 0.799 -1.243 RESID 64 (L): 1.288 -0.206 -0.131 1.078 0.693 0.971 RESID 65 (M): 0.305 -0.287 -0.501 -1.437 -0.018 0.847 RESID 66 (E): 0.476 0.044 -1.139 0.004 2.408 -1.169 RESID 67 (Y): 1.629 -0.267 -0.264 0.014 1.928 0.953 RESID 68 (L): -7.212 -1.337 -1.270 -0.849 -12.366 -0.400 RESID 69 (E): 2.649 -0.635 0.218 1.855 -0.329 -1.384 RESID 70 (N): -10.457 -0.580 ----- -0.018 -0.954 -0.560 RESID 71 (P): ----- 2.152 0.978 3.379 2.553 ----- RESID 72 (K): -1.699 1.088 0.085 0.781 1.317 1.109 RESID 73 (K): 1.361 0.364 1.257 -0.223 1.637 -0.112 RESID 74 (Y): 2.219 0.338 0.936 1.068 0.871 0.265 RESID 75 (I): -2.759 ----- ----- 1.224 ----- 1.837 RESID 76 (P): ----- 0.812 1.821 0.698 -0.067 ----- RESID 77 (G): -0.382 ----- 1.750 0.389 ----- 0.950 RESID 78 (T): -2.486 0.991 -0.291 -0.939 0.625 1.115 RESID 79 (K): -4.193 0.395 -0.284 -0.394 -0.045 -0.452 RESID 80 (M): -1.062 -1.779 1.874 9.221 0.051 1.164 RESID 81 (I): 8.991 0.600 1.028 -0.271 -2.966 0.114 RESID 82 (F): -2.707 -1.142 ----- 1.504 4.192 0.127 RESID 83 (A): ----- ----- ----- ----- 20.716 ----- RESID 84 (G): -9.354 ----- -2.114 -0.497 ----- -3.417 RESID 85 (I): 1.115 -0.288 -1.144 -1.245 1.274 -0.420 RESID 86 (K): 3.481 -0.487 1.836 2.403 -0.842 0.021 RESID 87 (K): 0.153 -0.433 ----- 2.647 ----- -0.218 RESID 88 (K): 6.608 -0.470 0.287 -0.057 0.821 -0.005 RESID 89 (T): -1.152 -0.245 -0.746 -0.235 0.484 -0.101 RESID 90 (E): -3.140 -0.089 -0.214 -1.521 0.913 -2.494 RESID 91 (R): 0.121 -0.932 -0.815 2.558 1.387 -0.470 RESID 92 (E): -2.972 -0.535 1.525 0.331 0.687 -0.521 RESID 93 (D): 3.282 -0.107 -0.911 1.022 -0.872 -0.240 RESID 94 (L): -0.254 -0.612 -0.254 0.709 -0.497 0.186 RESID 95 (I): 0.250 -0.750 -1.102 0.530 0.131 -0.037 RESID 96 (A): -0.275 -0.009 1.931 0.120 -0.548 -0.642 RESID 97 (Y): -1.343 -0.041 -0.793 1.025 -1.066 -0.027 RESID 98 (L): -1.039 -0.205 0.151 -0.347 0.389 0.331 RESID 99 (K): 5.441 -1.018 -1.484 0.629 0.490 0.743 RESID 100 (K): 0.195 -0.002 1.543 -0.107 0.986 -0.618 RESID 101 (A): -0.245 -0.132 1.828 1.176 0.376 0.799 RESID 102 (T): -7.109 0.357 -2.545 -2.159 1.038 -0.492 RESID 103 (N): 1.983 0.141 -0.331 -0.993 2.393 -1.370 DATA CS_STAT_INFO N RMS: 1019.005 ppm Count: 94 Average Difference: 105.197 +/- 1018.995 ppm DATA CS_STAT_INFO HA RMS: 0.695 ppm Count: 108 Average Difference: 0.063 +/- 0.695 ppm DATA CS_STAT_INFO C RMS: 1023.856 ppm Count: 92 Average Difference: 106.209 +/- 1023.912 ppm DATA CS_STAT_INFO CA RMS: 992.186 ppm Count: 100 Average Difference: 98.664 +/- 992.242 ppm DATA CS_STAT_INFO CB RMS: 3.348 ppm Count: 85 Average Difference: -0.942 +/- 3.232 ppm DATA CS_STAT_INFO HN RMS: 1014.054 ppm Count: 97 Average Difference: 102.810 +/- 1014.070 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 125.763 -0.436 RESID 2 (D): HA 4.746 4.746 4.970 -0.224 RESID 2 (D): C 176.061 176.061 175.797 0.264 RESID 2 (D): CA 53.144 53.144 53.255 -0.111 RESID 2 (D): CB 42.761 42.761 43.183 -0.422 RESID 2 (D): H 9.430 9.430 7.857 1.573 RESID 3 (V): N 124.442 124.442 125.455 -1.013 RESID 3 (V): HA 3.447 3.447 3.873 -0.426 RESID 3 (V): C 177.705 177.705 176.886 0.819 RESID 3 (V): CA 66.460 66.460 65.366 1.094 RESID 3 (V): CB 32.669 32.669 32.326 0.343 RESID 3 (V): H 8.549 8.549 8.752 -0.203 RESID 4 (E): N 120.767 120.767 120.638 0.129 RESID 4 (E): HA 4.008 4.008 4.188 -0.180 RESID 4 (E): C 180.435 180.435 178.498 1.937 RESID 4 (E): CA 59.058 59.058 60.178 -1.120 RESID 4 (E): CB 29.700 29.700 28.947 0.753 RESID 4 (E): H 8.068 8.068 8.578 -0.510 RESID 5 (K): N 121.422 121.422 119.658 1.764 RESID 5 (K): HA 3.856 3.856 4.144 -0.288 RESID 5 (K): C 180.659 180.659 178.799 1.860 RESID 5 (K): CA 59.831 59.831 58.464 1.367 RESID 5 (K): CB 33.106 33.106 32.029 1.077 RESID 5 (K): H 8.022 8.022 8.298 -0.276 RESID 6 (G): N 107.678 107.678 108.388 -0.710 RESID 6 (G): C 174.426 174.426 175.507 -1.081 RESID 6 (G): CA 46.997 46.997 47.047 -0.050 RESID 6 (G): H 8.587 8.587 8.706 -0.119 RESID 7 (K): N 124.439 124.439 121.584 2.855 RESID 7 (K): HA 2.232 2.232 2.418 -0.186 RESID 7 (K): C 177.774 177.774 177.742 0.032 RESID 7 (K): CA 59.470 59.470 58.332 1.138 RESID 7 (K): CB 32.288 32.288 31.788 0.500 RESID 7 (K): H 7.978 7.978 7.413 0.565 RESID 8 (K): N 117.447 117.447 119.762 -2.315 RESID 8 (K): HA 3.850 3.850 4.034 -0.184 RESID 8 (K): C 179.607 179.607 178.952 0.655 RESID 8 (K): CA 59.706 59.706 59.343 0.363 RESID 8 (K): CB 32.498 32.498 32.321 0.177 RESID 8 (K): H 6.903 6.903 7.267 -0.364 RESID 9 (I): N 119.415 119.415 118.478 0.937 RESID 9 (I): HA 3.480 3.480 3.916 -0.436 RESID 9 (I): C 177.247 177.247 178.340 -1.093 RESID 9 (I): CA 64.988 64.988 64.689 0.299 RESID 9 (I): CB 37.682 37.682 37.623 0.059 RESID 9 (I): H 7.492 7.492 8.267 -0.775 RESID 10 (F): N 121.305 121.305 120.996 0.309 RESID 10 (F): HA 3.416 3.416 4.326 -0.910 RESID 10 (F): C 178.987 178.987 177.218 1.769 RESID 10 (F): CA 63.111 63.111 60.930 2.181 RESID 10 (F): CB 39.903 39.903 39.748 0.155 RESID 10 (F): H 8.371 8.371 7.593 0.778 RESID 11 (V): N 121.877 121.877 116.234 5.643 RESID 11 (V): HA 3.818 3.818 3.205 0.613 RESID 11 (V): C 177.919 177.919 176.527 1.392 RESID 11 (V): CA 66.838 66.838 65.193 1.645 RESID 11 (V): CB 32.371 32.371 31.562 0.809 RESID 11 (V): H 8.840 8.840 7.967 0.873 RESID 12 (Q): N 117.713 117.713 115.527 2.186 RESID 12 (Q): HA 4.107 4.107 4.239 -0.132 RESID 12 (Q): C 178.518 178.518 177.217 1.301 RESID 12 (Q): CA 58.951 58.951 56.800 2.151 RESID 12 (Q): CB 29.917 29.917 29.632 0.285 RESID 12 (Q): H 7.801 7.801 7.510 0.291 RESID 13 (K): N 112.840 112.840 118.638 -5.798 RESID 13 (K): HA 4.286 4.286 4.355 -0.069 RESID 13 (K): C 176.952 176.952 177.394 -0.442 RESID 13 (K): CA 56.950 56.950 57.959 -1.010 RESID 13 (K): CB 35.089 35.089 34.018 1.071 RESID 13 (K): H 8.435 8.435 7.964 0.471 RESID 14 (C): N 115.465 115.465 116.858 -1.393 RESID 14 (C): HA 4.420 4.420 4.644 -0.224 RESID 14 (C): C 178.611 178.611 176.537 2.074 RESID 14 (C): CA 55.043 55.043 59.024 -3.981 RESID 14 (C): CB 37.820 37.820 28.143 9.677 RESID 14 (C): H 8.059 8.059 7.554 0.505 RESID 15 (A): N 123.801 123.801 123.402 0.399 RESID 15 (A): HA 5.926 5.926 3.572 2.354 RESID 15 (A): C 178.892 178.892 179.165 -0.273 RESID 15 (A): CA 55.549 55.549 54.562 0.987 RESID 15 (A): CB 20.741 20.741 17.544 3.197 RESID 15 (A): H 8.081 8.081 7.704 0.377 RESID 16 (Q): N 117.766 117.766 116.570 1.196 RESID 16 (Q): HA 4.677 4.677 3.878 0.799 RESID 16 (Q): C 178.004 178.004 177.129 0.875 RESID 16 (Q): CA 59.499 59.499 58.665 0.834 RESID 16 (Q): CB 29.153 29.153 28.705 0.448 RESID 16 (Q): H 9.882 9.882 8.368 1.514 RESID 17 (C): N 114.749 114.749 115.309 -0.560 RESID 17 (C): HA 5.968 5.968 4.830 1.138 RESID 17 (C): C 175.926 175.926 173.122 2.804 RESID 17 (C): CA 58.348 58.348 56.660 1.688 RESID 17 (C): CB 36.453 36.453 26.715 9.738 RESID 17 (C): H 9.567 9.567 7.708 1.859 RESID 18 (X): N 119.043 119.043 9998.310 -9879.270 RESID 18 (X): C 177.337 177.337 9998.170 -9820.830 RESID 18 (X): CA 77.285 77.285 9999.100 -9921.810 RESID 18 (X): H 10.857 10.857 9998.100 -9987.240 RESID 19 (T): N 114.199 114.199 112.368 1.831 RESID 19 (T): HA 6.203 6.203 4.581 1.622 RESID 19 (T): C 176.450 176.450 174.592 1.858 RESID 19 (T): CA 61.172 61.172 62.566 -1.394 RESID 19 (T): CB 73.084 73.084 70.381 2.703 RESID 19 (T): H 10.573 10.573 8.844 1.729 RESID 20 (V): N 112.153 112.153 116.914 -4.761 RESID 20 (V): HA 4.974 4.974 3.664 1.310 RESID 20 (V): CA 62.595 62.595 63.541 -0.946 RESID 20 (V): CB 33.146 33.146 29.578 3.568 RESID 20 (V): H 8.850 8.850 8.391 0.459 RESID 21 (E): HA 4.623 4.623 4.953 -0.330 RESID 21 (E): C 178.385 178.385 176.369 2.016 RESID 21 (E): CA 57.443 57.443 52.948 4.495 RESID 21 (E): CB 30.716 30.716 31.461 -0.745 RESID 21 (E): H 9.468 9.468 7.643 1.825 RESID 22 (K): N 127.291 127.291 126.909 0.382 RESID 22 (K): HA 3.362 3.362 3.517 -0.155 RESID 22 (K): C 178.455 178.455 177.822 0.633 RESID 22 (K): CA 58.772 58.772 58.094 0.678 RESID 22 (K): CB 31.922 31.922 32.143 -0.221 RESID 22 (K): H 9.046 9.046 8.524 0.522 RESID 23 (G): N 118.212 118.212 111.737 6.475 RESID 23 (G): C 175.300 175.300 173.835 1.465 RESID 23 (G): CA 45.495 45.495 44.974 0.521 RESID 23 (G): H 9.382 9.382 7.874 1.508 RESID 24 (G): N 108.270 108.270 107.281 0.989 RESID 24 (G): C 173.098 173.098 173.227 -0.129 RESID 24 (G): CA 45.296 45.296 44.199 1.097 RESID 24 (G): H 8.248 8.248 8.177 0.071 RESID 25 (K): N 119.305 119.305 120.979 -1.674 RESID 25 (K): HA 4.226 4.226 4.554 -0.328 RESID 25 (K): C 179.741 179.741 175.093 4.648 RESID 25 (K): CA 56.405 56.405 54.788 1.617 RESID 25 (K): CB 34.069 34.069 34.743 -0.674 RESID 25 (K): H 8.771 8.771 8.338 0.433 RESID 26 (H): N 122.542 122.542 120.991 1.551 RESID 26 (H): HA 5.015 5.015 4.646 0.369 RESID 26 (H): C 176.472 176.472 175.079 1.393 RESID 26 (H): CA 56.321 56.321 55.309 1.012 RESID 26 (H): CB 31.291 31.291 30.208 1.083 RESID 26 (H): H 8.819 8.819 8.257 0.562 RESID 27 (K): N 126.438 126.438 123.602 2.836 RESID 27 (K): HA 4.640 4.640 4.556 0.084 RESID 27 (K): CA 55.438 55.438 55.729 -0.291 RESID 27 (K): H 8.140 8.140 7.915 0.225 RESID 28 (T): HA 3.037 3.037 4.033 -0.996 RESID 28 (T): C 172.334 172.334 172.916 -0.582 RESID 28 (T): CA 66.405 66.405 63.306 3.099 RESID 28 (T): CB 69.165 69.165 68.349 0.816 RESID 28 (T): H 7.895 7.895 8.787 -0.892 RESID 29 (G): N 100.174 100.174 104.111 -3.937 RESID 29 (G): CA 37.770 37.770 43.380 -5.610 RESID 29 (G): H 6.934 6.934 7.691 -0.757 RESID 30 (P): HA 3.711 3.711 4.536 -0.825 RESID 30 (P): C 178.203 178.203 175.848 2.355 RESID 30 (P): CA 60.233 60.233 61.456 -1.223 RESID 30 (P): CB 29.826 29.826 32.929 -3.103 RESID 31 (N): N 127.641 127.641 119.432 8.209 RESID 31 (N): HA 5.911 5.911 4.573 1.338 RESID 31 (N): C 177.382 177.382 176.650 0.732 RESID 31 (N): CA 56.396 56.396 52.808 3.588 RESID 31 (N): CB 41.700 41.700 38.790 2.910 RESID 31 (N): H 11.549 11.549 8.572 2.977 RESID 32 (L): N 122.593 122.593 125.791 -3.198 RESID 32 (L): HA 4.966 4.966 4.207 0.759 RESID 32 (L): C 175.707 175.707 176.396 -0.689 RESID 32 (L): CA 54.644 54.644 53.650 0.994 RESID 32 (L): CB 44.788 44.788 39.698 5.090 RESID 32 (L): H 9.534 9.534 8.664 0.870 RESID 33 (H): N 120.713 120.713 120.638 0.075 RESID 33 (H): C 178.262 178.262 176.544 1.718 RESID 33 (H): CA 61.802 61.802 56.960 4.842 RESID 33 (H): H 8.070 8.070 7.572 0.498 RESID 34 (G): N 115.406 115.406 113.525 1.881 RESID 34 (G): C 174.580 174.580 174.939 -0.359 RESID 34 (G): CA 46.358 46.358 46.041 0.317 RESID 34 (G): H 8.969 8.969 8.539 0.430 RESID 35 (L): N 117.613 117.613 120.657 -3.044 RESID 35 (L): HA 3.593 3.593 4.285 -0.692 RESID 35 (L): C 177.238 177.238 177.351 -0.113 RESID 35 (L): CA 58.403 58.403 57.682 0.721 RESID 35 (L): CB 44.635 44.635 42.170 2.465 RESID 35 (L): H 7.114 7.114 7.890 -0.776 RESID 36 (F): N 112.666 112.666 116.527 -3.861 RESID 36 (F): HA 3.751 3.751 4.427 -0.676 RESID 36 (F): C 177.954 177.954 176.369 1.585 RESID 36 (F): CA 60.461 60.461 59.905 0.556 RESID 36 (F): CB 37.505 37.505 37.162 0.343 RESID 36 (F): H 8.604 8.604 8.219 0.385 RESID 37 (G): N 111.885 111.885 112.668 -0.783 RESID 37 (G): C 173.567 173.567 173.976 -0.409 RESID 37 (G): CA 45.263 45.263 44.751 0.513 RESID 37 (G): H 9.282 9.282 8.681 0.601 RESID 38 (R): N 124.259 124.259 123.104 1.155 RESID 38 (R): HA 4.618 4.618 4.306 0.312 RESID 38 (R): C 175.127 175.127 175.615 -0.488 RESID 38 (R): CA 55.524 55.524 55.634 -0.110 RESID 38 (R): CB 33.658 33.658 31.355 2.303 RESID 38 (R): H 8.166 8.166 8.233 -0.067 RESID 39 (K): N 121.624 121.624 121.834 -0.210 RESID 39 (K): HA 4.875 4.875 3.978 0.897 RESID 39 (K): C 177.594 177.594 176.249 1.345 RESID 39 (K): CA 55.876 55.876 55.757 0.119 RESID 39 (K): CB 33.873 33.873 33.157 0.716 RESID 39 (K): H 8.066 8.066 7.790 0.276 RESID 40 (T): N 109.499 109.499 110.672 -1.173 RESID 40 (T): HA 4.139 4.139 4.034 0.105 RESID 40 (T): C 176.908 176.908 174.914 1.994 RESID 40 (T): CA 61.858 61.858 62.860 -1.002 RESID 40 (T): CB 69.194 69.194 69.186 0.008 RESID 40 (T): H 7.543 7.543 7.627 -0.084 RESID 41 (G): N 109.984 109.984 109.506 0.478 RESID 41 (G): C 174.930 174.930 173.667 1.263 RESID 41 (G): CA 46.206 46.206 45.478 0.728 RESID 41 (G): H 9.139 9.139 8.867 0.272 RESID 42 (Q): N 113.478 113.478 118.418 -4.940 RESID 42 (Q): HA 4.401 4.401 4.291 0.110 RESID 42 (Q): C 175.969 175.969 175.058 0.911 RESID 42 (Q): CA 54.940 54.940 55.351 -0.411 RESID 42 (Q): CB 30.233 30.233 30.114 0.119 RESID 42 (Q): H 7.683 7.683 8.005 -0.322 RESID 43 (A): N 125.988 125.988 124.268 1.720 RESID 43 (A): HA 4.756 4.756 4.686 0.070 RESID 43 (A): CA 51.910 51.910 50.500 1.410 RESID 43 (A): CB 19.032 19.032 19.062 -0.030 RESID 43 (A): H 8.037 8.037 8.468 -0.431 RESID 45 (G): C 172.874 172.874 172.678 0.196 RESID 45 (G): CA 46.173 46.173 44.564 1.609 RESID 45 (G): H 8.898 8.898 8.088 0.810 RESID 46 (F): N 120.026 120.026 121.635 -1.609 RESID 46 (F): HA 3.640 3.640 4.641 -1.001 RESID 46 (F): C 173.430 173.430 175.341 -1.911 RESID 46 (F): CA 56.857 56.857 57.536 -0.679 RESID 46 (F): CB 40.298 40.298 41.073 -0.775 RESID 46 (F): H 6.831 6.831 7.915 -1.084 RESID 47 (T): N 124.028 124.028 121.379 2.649 RESID 47 (T): HA 3.745 3.745 4.139 -0.394 RESID 47 (T): C 171.710 171.710 174.022 -2.312 RESID 47 (T): CA 61.398 61.398 61.031 0.367 RESID 47 (T): CB 67.744 67.744 68.211 -0.467 RESID 47 (T): H 6.703 6.703 7.109 -0.406 RESID 48 (Y): N 127.004 127.004 126.881 0.123 RESID 48 (Y): HA 4.079 4.079 4.554 -0.475 RESID 48 (Y): C 178.877 178.877 176.503 2.374 RESID 48 (Y): CA 57.975 57.975 59.407 -1.432 RESID 48 (Y): CB 41.924 41.924 39.467 2.457 RESID 48 (Y): H 7.958 7.958 7.823 0.135 RESID 49 (T): N 112.939 112.939 111.173 1.766 RESID 49 (T): HA 4.134 4.134 4.481 -0.347 RESID 49 (T): C 176.431 176.431 175.210 1.221 RESID 49 (T): CA 62.520 62.520 60.801 1.719 RESID 49 (T): CB 71.711 71.711 71.870 -0.159 RESID 49 (T): H 9.604 9.604 8.486 1.118 RESID 50 (D): N 123.168 123.168 122.436 0.732 RESID 50 (D): HA 4.220 4.220 4.305 -0.085 RESID 50 (D): C 178.458 178.458 177.636 0.822 RESID 50 (D): CA 57.728 57.728 58.035 -0.307 RESID 50 (D): CB 39.986 39.986 40.753 -0.767 RESID 50 (D): H 8.830 8.830 8.900 -0.070 RESID 51 (A): N 120.162 120.162 120.476 -0.314 RESID 51 (A): HA 4.155 4.155 4.113 0.042 RESID 51 (A): C 180.119 180.119 179.093 1.026 RESID 51 (A): CA 55.626 55.626 54.792 0.834 RESID 51 (A): CB 19.406 19.406 18.487 0.919 RESID 51 (A): H 8.043 8.043 8.291 -0.248 RESID 52 (N): N 117.588 117.588 115.509 2.079 RESID 52 (N): HA 4.661 4.661 4.660 0.001 RESID 52 (N): C 179.386 179.386 177.779 1.607 RESID 52 (N): CA 55.377 55.377 55.095 0.282 RESID 52 (N): CB 40.692 40.692 38.816 1.876 RESID 52 (N): H 8.548 8.548 7.640 0.908 RESID 53 (K): N 121.697 121.697 120.449 1.248 RESID 53 (K): HA 3.723 3.723 4.161 -0.438 RESID 53 (K): C 177.884 177.884 177.307 0.577 RESID 53 (K): CA 59.869 59.869 58.166 1.702 RESID 53 (K): CB 32.737 32.737 32.178 0.559 RESID 53 (K): H 8.617 8.617 8.252 0.365 RESID 54 (N): N 113.128 113.128 117.272 -4.144 RESID 54 (N): HA 4.715 4.715 4.524 0.191 RESID 54 (N): C 176.487 176.487 175.086 1.401 RESID 54 (N): CA 53.587 53.587 53.814 -0.227 RESID 54 (N): CB 39.383 39.383 38.505 0.878 RESID 54 (N): H 8.155 8.155 7.827 0.328 RESID 55 (K): N 121.902 121.902 116.962 4.940 RESID 55 (K): HA 4.247 4.247 3.784 0.463 RESID 55 (K): C 178.095 178.095 176.440 1.655 RESID 55 (K): CA 58.631 58.631 56.771 1.860 RESID 55 (K): CB 30.548 30.548 29.781 0.767 RESID 55 (K): H 6.992 6.992 7.416 -0.424 RESID 56 (G): N 103.464 103.464 106.882 -3.418 RESID 56 (G): C 174.871 174.871 174.257 0.614 RESID 56 (G): CA 47.054 47.054 45.764 1.290 RESID 56 (G): H 7.814 7.814 8.423 -0.609 RESID 57 (I): N 111.554 111.554 115.464 -3.910 RESID 57 (I): HA 4.463 4.463 4.524 -0.061 RESID 57 (I): C 174.390 174.390 173.863 0.527 RESID 57 (I): CA 58.054 58.054 57.958 0.096 RESID 57 (I): CB 41.305 41.305 40.397 0.908 RESID 57 (I): H 6.520 6.520 7.152 -0.632 RESID 58 (T): N 116.798 116.798 115.678 1.120 RESID 58 (T): HA 4.123 4.123 4.299 -0.176 RESID 58 (T): C 175.074 175.074 174.092 0.982 RESID 58 (T): CA 62.197 62.197 60.984 1.213 RESID 58 (T): CB 70.074 70.074 70.323 -0.249 RESID 58 (T): H 8.234 8.234 8.119 0.115 RESID 59 (W): N 129.587 129.587 126.276 3.311 RESID 59 (W): HA 4.654 4.654 4.548 0.106 RESID 59 (W): C 174.014 174.014 176.436 -2.422 RESID 59 (W): CA 57.586 57.586 56.642 0.944 RESID 59 (W): CB 30.013 30.013 28.939 1.074 RESID 59 (W): H 8.719 8.719 8.296 0.423 RESID 60 (K): N 120.541 120.541 120.356 0.185 RESID 60 (K): HA 4.267 4.267 4.780 -0.513 RESID 60 (K): C 174.984 174.984 175.954 -0.970 RESID 60 (K): CA 55.062 55.062 55.657 -0.595 RESID 60 (K): CB 34.414 34.414 33.226 1.188 RESID 60 (K): H 7.963 7.963 8.537 -0.574 RESID 61 (E): N 123.394 123.394 119.980 3.414 RESID 61 (E): HA 3.605 3.605 4.216 -0.611 RESID 61 (E): C 178.295 178.295 178.214 0.081 RESID 61 (E): CA 63.716 63.716 59.873 3.843 RESID 61 (E): CB 28.912 28.912 29.727 -0.815 RESID 61 (E): H 10.495 10.495 8.922 1.573 RESID 62 (E): N 114.897 114.897 117.336 -2.439 RESID 62 (E): HA 3.923 3.923 4.143 -0.220 RESID 62 (E): C 179.891 179.891 178.949 0.942 RESID 62 (E): CA 61.030 61.030 59.522 1.508 RESID 62 (E): CB 29.784 29.784 28.890 0.894 RESID 62 (E): H 9.539 9.539 8.610 0.929 RESID 63 (T): N 108.917 108.917 112.318 -3.401 RESID 63 (T): HA 4.334 4.334 4.052 0.282 RESID 63 (T): C 177.676 177.676 176.325 1.351 RESID 63 (T): CA 63.270 63.270 65.622 -2.352 RESID 63 (T): CB 69.394 69.394 68.169 1.225 RESID 63 (T): H 7.020 7.020 8.423 -1.403 RESID 64 (L): N 122.453 122.453 121.038 1.415 RESID 64 (L): HA 3.795 3.795 4.062 -0.267 RESID 64 (L): C 178.677 178.677 178.731 -0.054 RESID 64 (L): CA 58.403 58.403 56.795 1.608 RESID 64 (L): CB 42.505 42.505 41.674 0.831 RESID 64 (L): H 8.486 8.486 7.530 0.956 RESID 65 (M): N 118.821 118.821 119.168 -0.347 RESID 65 (M): HA 3.612 3.612 3.905 -0.293 RESID 65 (M): C 177.829 177.829 178.356 -0.527 RESID 65 (M): CA 58.337 58.337 59.797 -1.460 RESID 65 (M): CB 32.070 32.070 32.145 -0.075 RESID 65 (M): H 8.201 8.201 7.867 0.334 RESID 66 (E): N 118.013 118.013 117.877 0.136 RESID 66 (E): HA 4.329 4.329 3.963 0.366 RESID 66 (E): C 177.843 177.843 179.022 -1.179 RESID 66 (E): CA 58.500 58.500 59.092 -0.592 RESID 66 (E): CB 31.176 31.176 29.210 1.966 RESID 66 (E): H 6.614 6.614 7.681 -1.067 RESID 67 (Y): N 121.476 121.476 119.192 2.284 RESID 67 (Y): HA 3.958 3.958 4.461 -0.503 RESID 67 (Y): C 177.174 177.174 177.300 -0.126 RESID 67 (Y): CA 60.431 60.431 60.499 -0.068 RESID 67 (Y): CB 40.597 40.597 38.627 1.970 RESID 67 (Y): H 8.055 8.055 7.139 0.916 RESID 68 (L): N 111.349 111.349 117.357 -6.008 RESID 68 (L): HA 2.573 2.573 4.009 -1.436 RESID 68 (L): C 176.974 176.974 178.158 -1.184 RESID 68 (L): CA 55.952 55.952 56.605 -0.653 RESID 68 (L): CB 29.589 29.589 42.060 -12.471 RESID 68 (L): H 8.057 8.057 8.329 -0.272 RESID 69 (E): N 119.386 119.386 116.963 2.423 RESID 69 (E): HA 3.823 3.823 4.566 -0.743 RESID 69 (E): C 176.671 176.671 176.201 0.470 RESID 69 (E): CA 58.972 58.972 56.540 2.432 RESID 69 (E): CB 29.991 29.991 30.237 -0.246 RESID 69 (E): H 6.780 6.780 8.094 -1.314 RESID 70 (N): N 105.939 105.939 115.934 -9.995 RESID 70 (N): HA 4.335 4.335 4.878 -0.543 RESID 70 (N): CA 52.079 52.079 52.317 -0.238 RESID 70 (N): CB 38.200 38.200 39.030 -0.830 RESID 70 (N): H 6.648 6.648 7.176 -0.528 RESID 71 (P): HA 5.411 5.411 3.287 2.124 RESID 71 (P): C 178.905 178.905 178.036 0.869 RESID 71 (P): CA 68.134 68.134 64.599 3.535 RESID 71 (P): CB 34.099 34.099 31.674 2.425 RESID 72 (K): N 115.879 115.879 117.892 -2.013 RESID 72 (K): HA 5.203 5.203 4.159 1.044 RESID 72 (K): C 178.668 178.668 178.318 0.350 RESID 72 (K): CA 59.533 59.533 58.553 0.980 RESID 72 (K): CB 33.194 33.194 32.026 1.168 RESID 72 (K): H 9.396 9.396 8.144 1.252 RESID 73 (K): N 119.836 119.836 118.328 1.508 RESID 73 (K): HA 4.453 4.453 4.104 0.349 RESID 73 (K): C 179.369 179.369 178.077 1.292 RESID 73 (K): CA 58.516 58.516 58.935 -0.420 RESID 73 (K): CB 33.855 33.855 32.239 1.616 RESID 73 (K): H 7.781 7.781 7.788 -0.007 RESID 74 (Y): N 120.782 120.782 118.473 2.309 RESID 74 (Y): HA 4.732 4.732 4.429 0.303 RESID 74 (Y): C 176.660 176.660 176.416 0.244 RESID 74 (Y): CA 62.128 62.128 60.944 1.184 RESID 74 (Y): CB 40.920 40.920 39.956 0.963 RESID 74 (Y): H 8.096 8.096 7.834 0.262 RESID 75 (I): N 115.452 115.452 117.224 -1.772 RESID 75 (I): CA 60.018 60.018 58.437 1.581 RESID 75 (I): H 9.422 9.422 7.744 1.678 RESID 76 (P): HA 5.179 5.179 4.352 0.827 RESID 76 (P): C 179.422 179.422 177.497 1.925 RESID 76 (P): CA 64.964 64.964 64.269 0.695 RESID 76 (P): CB 31.841 31.841 31.911 -0.070 RESID 77 (G): N 111.897 111.897 113.148 -1.251 RESID 77 (G): C 176.491 176.491 174.611 1.880 RESID 77 (G): CA 45.161 45.161 44.786 0.375 RESID 77 (G): H 9.324 9.324 8.363 0.961 RESID 78 (T): N 115.453 115.453 117.265 -1.812 RESID 78 (T): HA 5.253 5.253 4.341 0.912 RESID 78 (T): C 173.519 173.519 174.987 -1.468 RESID 78 (T): CA 62.269 62.269 62.628 -0.359 RESID 78 (T): CB 71.000 71.000 70.142 0.858 RESID 78 (T): H 8.977 8.977 7.849 1.128 RESID 79 (K): N 124.047 124.047 128.810 -4.763 RESID 79 (K): HA 4.906 4.906 4.398 0.508 RESID 79 (K): C 175.167 175.167 175.420 -0.253 RESID 79 (K): CA 55.692 55.692 55.968 -0.276 RESID 79 (K): CB 32.367 32.367 31.941 0.426 RESID 79 (K): H 8.233 8.233 8.763 -0.530 RESID 80 (M): N 123.146 123.146 122.694 0.452 RESID 80 (M): HA 2.801 2.801 4.650 -1.849 RESID 80 (M): C 175.469 175.469 173.580 1.889 RESID 80 (M): CA 64.697 64.697 55.614 9.083 RESID 80 (M): CB 33.818 33.818 34.424 -0.606 RESID 80 (M): H 9.208 9.208 7.927 1.281 RESID 81 (I): N 135.607 135.607 126.729 8.878 RESID 81 (I): HA 5.050 5.050 4.423 0.627 RESID 81 (I): C 175.576 175.576 174.795 0.781 RESID 81 (I): CA 61.361 61.361 61.691 -0.330 RESID 81 (I): CB 35.892 35.892 38.259 -2.367 RESID 81 (I): H 8.516 8.516 8.431 0.085 RESID 82 (F): N 126.603 126.603 127.086 -0.483 RESID 82 (F): HA 3.520 3.520 4.898 -1.378 RESID 82 (F): CA 59.849 59.849 57.848 2.001 RESID 82 (F): CB 44.420 44.420 39.823 4.597 RESID 82 (F): H 8.928 8.928 8.291 0.637 RESID 83 (A): CB 40.141 40.141 20.348 19.793 RESID 84 (G): N 100.443 100.443 109.898 -9.455 RESID 84 (G): C 172.206 172.206 174.144 -1.938 RESID 84 (G): CA 43.506 43.506 44.040 -0.534 RESID 84 (G): H 4.719 4.719 8.310 -3.591 RESID 85 (I): N 121.145 121.145 120.073 1.072 RESID 85 (I): HA 3.841 3.841 4.009 -0.168 RESID 85 (I): C 175.135 175.135 176.078 -0.943 RESID 85 (I): CA 59.341 59.341 62.013 -2.672 RESID 85 (I): CB 39.221 39.221 39.255 -0.034 RESID 85 (I): H 7.972 7.972 8.459 -0.487 RESID 86 (K): N 127.686 127.686 124.008 3.678 RESID 86 (K): HA 3.935 3.935 4.415 -0.480 RESID 86 (K): C 178.878 178.878 176.743 2.135 RESID 86 (K): CA 58.742 58.742 56.910 1.831 RESID 86 (K): CB 32.805 32.805 33.913 -1.108 RESID 86 (K): H 8.407 8.407 8.328 0.079 RESID 87 (K): N 120.624 120.624 120.355 0.269 RESID 87 (K): HA 4.125 4.125 4.443 -0.318 RESID 87 (K): CA 57.666 57.666 55.521 2.145 RESID 87 (K): H 8.192 8.192 8.427 -0.235 RESID 88 (K): N 129.496 129.496 123.811 5.685 RESID 88 (K): HA 3.470 3.470 4.114 -0.644 RESID 88 (K): C 178.422 178.422 178.099 0.323 RESID 88 (K): CA 60.893 60.893 60.197 0.696 RESID 88 (K): CB 32.773 32.773 31.989 0.784 RESID 88 (K): H 8.953 8.953 9.034 -0.081 RESID 89 (T): N 110.431 110.431 111.890 -1.459 RESID 89 (T): HA 3.886 3.886 4.135 -0.249 RESID 89 (T): C 176.160 176.160 176.992 -0.832 RESID 89 (T): CA 65.219 65.219 65.450 -0.231 RESID 89 (T): CB 68.202 68.202 67.796 0.406 RESID 89 (T): H 8.168 8.168 8.279 -0.111 RESID 90 (E): N 119.164 119.164 122.429 -3.265 RESID 90 (E): HA 3.942 3.942 4.023 -0.081 RESID 90 (E): C 178.756 178.756 178.878 -0.122 RESID 90 (E): CA 58.680 58.680 60.259 -1.579 RESID 90 (E): CB 30.317 30.317 29.406 0.911 RESID 90 (E): H 6.051 6.051 8.516 -2.465 RESID 91 (R): N 117.465 117.465 117.050 0.415 RESID 91 (R): HA 3.179 3.179 4.131 -0.952 RESID 91 (R): C 177.637 177.637 178.462 -0.825 RESID 91 (R): CA 61.720 61.720 59.103 2.617 RESID 91 (R): CB 31.311 31.311 29.907 1.404 RESID 91 (R): H 7.096 7.096 7.486 -0.390 RESID 92 (E): N 118.048 118.048 121.137 -3.089 RESID 92 (E): HA 3.533 3.533 4.079 -0.546 RESID 92 (E): C 180.174 180.174 178.608 1.566 RESID 92 (E): CA 59.783 59.783 59.581 0.202 RESID 92 (E): CB 29.837 29.837 29.254 0.583 RESID 92 (E): H 8.252 8.252 8.782 -0.530 RESID 93 (D): N 123.093 123.093 120.143 2.950 RESID 93 (D): HA 4.454 4.454 4.480 -0.026 RESID 93 (D): C 177.791 177.791 178.687 -0.896 RESID 93 (D): CA 58.371 58.371 57.370 1.001 RESID 93 (D): CB 39.567 39.567 40.430 -0.863 RESID 93 (D): H 8.177 8.177 8.402 -0.225 RESID 94 (L): N 121.052 121.052 121.396 -0.344 RESID 94 (L): HA 3.772 3.772 4.364 -0.592 RESID 94 (L): C 178.413 178.413 178.783 -0.370 RESID 94 (L): CA 58.472 58.472 57.857 0.615 RESID 94 (L): CB 41.515 41.515 42.002 -0.487 RESID 94 (L): H 7.942 7.942 7.852 0.090 RESID 95 (I): N 119.807 119.807 119.220 0.587 RESID 95 (I): HA 3.070 3.070 3.792 -0.722 RESID 95 (I): C 176.377 176.377 177.539 -1.162 RESID 95 (I): CA 66.087 66.087 65.538 0.549 RESID 95 (I): CB 37.798 37.798 37.646 0.152 RESID 95 (I): H 8.388 8.388 8.395 -0.007 RESID 96 (A): N 123.152 123.152 123.363 -0.211 RESID 96 (A): HA 3.891 3.891 3.912 -0.021 RESID 96 (A): C 180.944 180.944 179.086 1.858 RESID 96 (A): CA 55.411 55.411 55.223 0.188 RESID 96 (A): CB 17.600 17.600 18.160 -0.560 RESID 96 (A): H 7.768 7.768 8.228 -0.460 RESID 97 (Y): N 118.271 118.271 119.671 -1.400 RESID 97 (Y): HA 4.124 4.124 4.175 -0.051 RESID 97 (Y): C 176.502 176.502 177.321 -0.819 RESID 97 (Y): CA 62.043 62.043 61.036 1.007 RESID 97 (Y): CB 37.649 37.649 38.783 -1.134 RESID 97 (Y): H 7.909 7.909 8.004 -0.095 RESID 98 (L): N 119.198 119.198 120.211 -1.013 RESID 98 (L): HA 3.317 3.317 3.571 -0.254 RESID 98 (L): C 179.347 179.347 179.098 0.249 RESID 98 (L): CA 57.975 57.975 58.261 -0.286 RESID 98 (L): CB 42.100 42.100 41.660 0.440 RESID 98 (L): H 8.706 8.706 8.559 0.147 RESID 99 (K): N 124.160 124.160 117.768 6.392 RESID 99 (K): HA 2.469 2.469 3.591 -1.122 RESID 99 (K): C 177.135 177.135 177.806 -0.671 RESID 99 (K): CA 59.569 59.569 58.926 0.643 RESID 99 (K): CB 32.273 32.273 32.015 0.258 RESID 99 (K): H 8.801 8.801 7.966 0.835 RESID 100 (K): N 117.416 117.416 117.155 0.261 RESID 100 (K): HA 4.058 4.058 4.147 -0.089 RESID 100 (K): C 178.925 178.925 178.059 0.866 RESID 100 (K): CA 58.206 58.206 57.814 0.392 RESID 100 (K): CB 33.716 33.716 33.060 0.655 RESID 100 (K): H 6.728 6.728 7.237 -0.509 RESID 101 (A): N 119.942 119.942 121.055 -1.113 RESID 101 (A): HA 4.017 4.017 4.084 -0.067 RESID 101 (A): C 180.023 180.023 178.922 1.101 RESID 101 (A): CA 55.191 55.191 54.325 0.866 RESID 101 (A): CB 19.281 19.281 18.069 1.212 RESID 101 (A): H 8.600 8.600 7.847 0.753 RESID 102 (T): N 102.435 102.435 110.248 -7.813 RESID 102 (T): HA 4.580 4.580 4.331 0.249 RESID 102 (T): C 173.419 173.419 175.261 -1.842 RESID 102 (T): CA 62.434 62.434 64.308 -1.875 RESID 102 (T): CB 69.700 69.700 68.964 0.736 RESID 102 (T): H 7.874 7.874 8.108 -0.234 RESID 103 (N): N 119.206 119.206 117.665 1.541 RESID 103 (N): HA 4.922 4.922 4.784 0.138 RESID 103 (N): C 174.247 174.247 175.041 -0.794 RESID 103 (N): CA 53.053 53.053 53.793 -0.740 RESID 103 (N): CB 42.095 42.095 39.441 2.654 RESID 103 (N): H 7.110 7.110 8.274 -1.164 N HA C CA CB H RESID 3 (V): -1.013 -0.426 0.819 1.094 0.343 -0.203 RESID 4 (E): 0.129 -0.180 1.937 -1.120 0.753 -0.510 RESID 5 (K): 1.764 -0.288 1.860 1.367 1.077 -0.276 RESID 6 (G): -0.710 ----- -1.081 -0.050 ----- -0.119 RESID 7 (K): 2.855 -0.186 0.032 1.138 0.500 0.565 RESID 8 (K): -2.315 -0.184 0.655 0.363 0.177 -0.364 RESID 9 (I): 0.937 -0.436 -1.093 0.299 0.059 -0.775 RESID 10 (F): 0.309 -0.910 1.769 2.181 0.155 0.778 RESID 11 (V): 5.643 0.613 1.392 1.645 0.809 0.873 RESID 12 (Q): 2.186 -0.132 1.301 2.151 0.285 0.291 RESID 13 (K): -5.798 -0.069 -0.442 -1.010 1.071 0.471 RESID 14 (C): -1.393 -0.224 2.074 -3.981 9.677 0.505 RESID 15 (A): 0.399 2.354 -0.273 0.987 3.197 0.377 RESID 16 (Q): 1.196 0.799 0.875 0.834 0.448 1.514 RESID 17 (C): -0.560 1.138 2.804 1.688 9.738 1.859 RESID 18 (X): -9879.270 ----- -9820.830 -9921.810 ----- -9987.240 RESID 19 (T): 1.831 1.622 1.858 -1.394 2.703 1.729 RESID 20 (V): -4.761 1.310 ----- -0.946 3.568 0.459 RESID 21 (E): ----- -0.330 2.016 4.495 -0.745 1.825 RESID 22 (K): 0.382 -0.155 0.633 0.678 -0.221 0.522 RESID 23 (G): 6.475 ----- 1.465 0.521 ----- 1.508 RESID 24 (G): 0.989 ----- -0.129 1.097 ----- 0.071 RESID 25 (K): -1.674 -0.328 4.648 1.617 -0.674 0.433 RESID 26 (H): 1.551 0.369 1.393 1.012 1.083 0.562 RESID 27 (K): 2.836 0.084 ----- -0.291 ----- 0.225 RESID 28 (T): ----- -0.996 -0.582 3.099 0.816 -0.892 RESID 29 (G): -3.937 ----- ----- -5.610 ----- -0.757 RESID 30 (P): ----- -0.825 2.355 -1.223 -3.103 ----- RESID 31 (N): 8.209 1.338 0.732 3.588 2.910 2.977 RESID 32 (L): -3.198 0.759 -0.689 0.994 5.090 0.870 RESID 33 (H): 0.075 ----- 1.718 4.842 ----- 0.498 RESID 34 (G): 1.881 ----- -0.359 0.317 ----- 0.430 RESID 35 (L): -3.044 -0.692 -0.113 0.721 2.465 -0.776 RESID 36 (F): -3.861 -0.676 1.585 0.556 0.343 0.385 RESID 37 (G): -0.783 ----- -0.409 0.513 ----- 0.601 RESID 38 (R): 1.155 0.312 -0.488 -0.110 2.303 -0.067 RESID 39 (K): -0.210 0.897 1.345 0.119 0.716 0.276 RESID 40 (T): -1.173 0.105 1.994 -1.002 0.008 -0.084 RESID 41 (G): 0.478 ----- 1.263 0.728 ----- 0.272 RESID 42 (Q): -4.940 0.110 0.911 -0.411 0.119 -0.322 RESID 43 (A): 1.720 0.070 ----- 1.410 -0.030 -0.431 RESID 45 (G): ----- ----- 0.196 1.609 ----- 0.810 RESID 46 (F): -1.609 -1.001 -1.911 -0.679 -0.775 -1.084 RESID 47 (T): 2.649 -0.394 -2.312 0.367 -0.467 -0.406 RESID 48 (Y): 0.123 -0.475 2.374 -1.432 2.457 0.135 RESID 49 (T): 1.766 -0.347 1.221 1.719 -0.159 1.118 RESID 50 (D): 0.732 -0.085 0.822 -0.307 -0.767 -0.070 RESID 51 (A): -0.314 0.042 1.026 0.834 0.919 -0.248 RESID 52 (N): 2.079 0.001 1.607 0.282 1.876 0.908 RESID 53 (K): 1.248 -0.438 0.577 1.702 0.559 0.365 RESID 54 (N): -4.144 0.191 1.401 -0.227 0.878 0.328 RESID 55 (K): 4.940 0.463 1.655 1.860 0.767 -0.424 RESID 56 (G): -3.418 ----- 0.614 1.290 ----- -0.609 RESID 57 (I): -3.910 -0.061 0.527 0.096 0.908 -0.632 RESID 58 (T): 1.120 -0.176 0.982 1.213 -0.249 0.115 RESID 59 (W): 3.311 0.106 -2.422 0.944 1.074 0.423 RESID 60 (K): 0.185 -0.513 -0.970 -0.595 1.188 -0.574 RESID 61 (E): 3.414 -0.611 0.081 3.843 -0.815 1.573 RESID 62 (E): -2.439 -0.220 0.942 1.508 0.894 0.929 RESID 63 (T): -3.401 0.282 1.351 -2.352 1.225 -1.403 RESID 64 (L): 1.415 -0.267 -0.054 1.608 0.831 0.956 RESID 65 (M): -0.347 -0.293 -0.527 -1.460 -0.075 0.334 RESID 66 (E): 0.136 0.366 -1.179 -0.592 1.966 -1.067 RESID 67 (Y): 2.284 -0.503 -0.126 -0.068 1.970 0.916 RESID 68 (L): -6.008 -1.436 -1.184 -0.653 -12.471 -0.272 RESID 69 (E): 2.423 -0.743 0.470 2.432 -0.246 -1.314 RESID 70 (N): -9.995 -0.543 ----- -0.238 -0.830 -0.528 RESID 71 (P): ----- 2.124 0.869 3.535 2.425 ----- RESID 72 (K): -2.013 1.044 0.350 0.980 1.168 1.252 RESID 73 (K): 1.508 0.349 1.292 -0.420 1.616 -0.007 RESID 74 (Y): 2.309 0.303 0.244 1.184 0.963 0.262 RESID 75 (I): -1.772 ----- ----- 1.581 ----- 1.678 RESID 76 (P): ----- 0.827 1.925 0.695 -0.070 ----- RESID 77 (G): -1.251 ----- 1.880 0.375 ----- 0.961 RESID 78 (T): -1.812 0.912 -1.468 -0.359 0.858 1.128 RESID 79 (K): -4.763 0.508 -0.253 -0.276 0.426 -0.530 RESID 80 (M): 0.452 -1.849 1.889 9.083 -0.606 1.281 RESID 81 (I): 8.878 0.627 0.781 -0.330 -2.367 0.085 RESID 82 (F): -0.483 -1.378 ----- 2.001 4.597 0.637 RESID 83 (A): ----- ----- ----- ----- 19.793 ----- RESID 84 (G): -9.455 ----- -1.938 -0.534 ----- -3.591 RESID 85 (I): 1.072 -0.168 -0.943 -2.672 -0.034 -0.487 RESID 86 (K): 3.678 -0.480 2.135 1.831 -1.108 0.079 RESID 87 (K): 0.269 -0.318 ----- 2.145 ----- -0.235 RESID 88 (K): 5.685 -0.644 0.323 0.696 0.784 -0.081 RESID 89 (T): -1.459 -0.249 -0.832 -0.231 0.406 -0.111 RESID 90 (E): -3.265 -0.081 -0.122 -1.579 0.911 -2.465 RESID 91 (R): 0.415 -0.952 -0.825 2.617 1.404 -0.390 RESID 92 (E): -3.089 -0.546 1.566 0.202 0.583 -0.530 RESID 93 (D): 2.950 -0.026 -0.896 1.001 -0.863 -0.225 RESID 94 (L): -0.344 -0.592 -0.370 0.615 -0.487 0.090 RESID 95 (I): 0.587 -0.722 -1.162 0.549 0.152 -0.007 RESID 96 (A): -0.211 -0.021 1.858 0.188 -0.560 -0.460 RESID 97 (Y): -1.400 -0.051 -0.819 1.007 -1.134 -0.095 RESID 98 (L): -1.013 -0.254 0.249 -0.286 0.440 0.147 RESID 99 (K): 6.392 -1.122 -0.671 0.643 0.258 0.835 RESID 100 (K): 0.261 -0.089 0.866 0.392 0.655 -0.509 RESID 101 (A): -1.113 -0.067 1.101 0.866 1.212 0.753 RESID 102 (T): -7.813 0.249 -1.842 -1.875 0.736 -0.234 RESID 103 (N): 1.541 0.138 -0.794 -0.740 2.654 -1.164 DATA CS_STAT_INFO N RMS: 1018.974 ppm Count: 94 Average Difference: 105.203 +/- 1018.963 ppm DATA CS_STAT_INFO HA RMS: 0.704 ppm Count: 108 Average Difference: 0.058 +/- 0.705 ppm DATA CS_STAT_INFO C RMS: 1023.893 ppm Count: 92 Average Difference: 106.274 +/- 1023.943 ppm DATA CS_STAT_INFO CA RMS: 992.183 ppm Count: 100 Average Difference: 98.634 +/- 992.242 ppm DATA CS_STAT_INFO CB RMS: 3.281 ppm Count: 85 Average Difference: -0.949 +/- 3.159 ppm DATA CS_STAT_INFO HN RMS: 1014.051 ppm Count: 97 Average Difference: 102.804 +/- 1014.067 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 126.039 -0.712 RESID 2 (D): HA 4.746 4.746 4.893 -0.147 RESID 2 (D): C 176.061 176.061 176.216 -0.155 RESID 2 (D): CA 53.144 53.144 53.660 -0.515 RESID 2 (D): CB 42.761 42.761 41.297 1.464 RESID 2 (D): H 9.430 9.430 8.717 0.713 RESID 3 (V): N 124.442 124.442 125.529 -1.087 RESID 3 (V): HA 3.447 3.447 3.781 -0.334 RESID 3 (V): C 177.705 177.705 176.822 0.883 RESID 3 (V): CA 66.460 66.460 65.405 1.055 RESID 3 (V): CB 32.669 32.669 32.327 0.342 RESID 3 (V): H 8.549 8.549 8.397 0.152 RESID 4 (E): N 120.767 120.767 119.716 1.051 RESID 4 (E): HA 4.008 4.008 4.095 -0.087 RESID 4 (E): C 180.435 180.435 179.022 1.413 RESID 4 (E): CA 59.058 59.058 60.521 -1.463 RESID 4 (E): CB 29.700 29.700 29.003 0.697 RESID 4 (E): H 8.068 8.068 8.717 -0.649 RESID 5 (K): N 121.422 121.422 120.134 1.288 RESID 5 (K): HA 3.856 3.856 4.158 -0.302 RESID 5 (K): C 180.659 180.659 178.987 1.672 RESID 5 (K): CA 59.831 59.831 58.748 1.083 RESID 5 (K): CB 33.106 33.106 32.000 1.106 RESID 5 (K): H 8.022 8.022 7.682 0.340 RESID 6 (G): N 107.678 107.678 108.509 -0.831 RESID 6 (G): C 174.426 174.426 175.526 -1.100 RESID 6 (G): CA 46.997 46.997 47.037 -0.040 RESID 6 (G): H 8.587 8.587 8.752 -0.165 RESID 7 (K): N 124.439 124.439 121.679 2.760 RESID 7 (K): HA 2.232 2.232 2.585 -0.353 RESID 7 (K): C 177.774 177.774 177.766 0.008 RESID 7 (K): CA 59.470 59.470 58.627 0.843 RESID 7 (K): CB 32.288 32.288 31.954 0.334 RESID 7 (K): H 7.978 7.978 7.735 0.243 RESID 8 (K): N 117.447 117.447 119.886 -2.439 RESID 8 (K): HA 3.850 3.850 4.030 -0.180 RESID 8 (K): C 179.607 179.607 178.968 0.639 RESID 8 (K): CA 59.706 59.706 59.328 0.378 RESID 8 (K): CB 32.498 32.498 32.319 0.179 RESID 8 (K): H 6.903 6.903 7.300 -0.397 RESID 9 (I): N 119.415 119.415 118.396 1.019 RESID 9 (I): HA 3.480 3.480 3.920 -0.440 RESID 9 (I): C 177.247 177.247 178.352 -1.105 RESID 9 (I): CA 64.988 64.988 64.669 0.319 RESID 9 (I): CB 37.682 37.682 37.650 0.032 RESID 9 (I): H 7.492 7.492 8.268 -0.776 RESID 10 (F): N 121.305 121.305 121.051 0.254 RESID 10 (F): HA 3.416 3.416 4.315 -0.899 RESID 10 (F): C 178.987 178.987 177.266 1.721 RESID 10 (F): CA 63.111 63.111 60.909 2.202 RESID 10 (F): CB 39.903 39.903 39.713 0.190 RESID 10 (F): H 8.371 8.371 7.585 0.786 RESID 11 (V): N 121.877 121.877 116.280 5.597 RESID 11 (V): HA 3.818 3.818 3.186 0.632 RESID 11 (V): C 177.919 177.919 176.515 1.404 RESID 11 (V): CA 66.838 66.838 65.240 1.598 RESID 11 (V): CB 32.371 32.371 31.546 0.825 RESID 11 (V): H 8.840 8.840 8.145 0.695 RESID 12 (Q): N 117.713 117.713 115.436 2.277 RESID 12 (Q): HA 4.107 4.107 4.255 -0.148 RESID 12 (Q): C 178.518 178.518 177.226 1.292 RESID 12 (Q): CA 58.951 58.951 56.792 2.159 RESID 12 (Q): CB 29.917 29.917 29.638 0.279 RESID 12 (Q): H 7.801 7.801 7.522 0.279 RESID 13 (K): N 112.840 112.840 118.728 -5.888 RESID 13 (K): HA 4.286 4.286 4.394 -0.108 RESID 13 (K): C 176.952 176.952 177.311 -0.359 RESID 13 (K): CA 56.950 56.950 57.817 -0.867 RESID 13 (K): CB 35.089 35.089 33.934 1.155 RESID 13 (K): H 8.435 8.435 7.945 0.490 RESID 14 (C): N 115.465 115.465 116.697 -1.232 RESID 14 (C): HA 4.420 4.420 4.628 -0.208 RESID 14 (C): C 178.611 178.611 176.489 2.122 RESID 14 (C): CA 55.043 55.043 58.976 -3.933 RESID 14 (C): CB 37.820 37.820 28.360 9.460 RESID 14 (C): H 8.059 8.059 7.595 0.464 RESID 15 (A): N 123.801 123.801 123.074 0.727 RESID 15 (A): HA 5.926 5.926 3.636 2.290 RESID 15 (A): C 178.892 178.892 179.824 -0.932 RESID 15 (A): CA 55.549 55.549 54.469 1.080 RESID 15 (A): CB 20.741 20.741 17.447 3.294 RESID 15 (A): H 8.081 8.081 7.606 0.475 RESID 16 (Q): N 117.766 117.766 116.881 0.885 RESID 16 (Q): HA 4.677 4.677 3.931 0.746 RESID 16 (Q): C 178.004 178.004 176.051 1.953 RESID 16 (Q): CA 59.499 59.499 58.365 1.134 RESID 16 (Q): CB 29.153 29.153 28.811 0.342 RESID 16 (Q): H 9.882 9.882 8.430 1.452 RESID 17 (C): N 114.749 114.749 115.560 -0.811 RESID 17 (C): HA 5.968 5.968 4.891 1.077 RESID 17 (C): C 175.926 175.926 173.210 2.716 RESID 17 (C): CA 58.348 58.348 56.931 1.417 RESID 17 (C): CB 36.453 36.453 26.785 9.668 RESID 17 (C): H 9.567 9.567 7.658 1.909 RESID 18 (X): N 119.043 119.043 9998.730 -9879.690 RESID 18 (X): C 177.337 177.337 9998.480 -9821.140 RESID 18 (X): CA 77.285 77.285 9998.880 -9921.590 RESID 18 (X): H 10.857 10.857 9998.170 -9987.310 RESID 19 (T): N 114.199 114.199 111.382 2.817 RESID 19 (T): HA 6.203 6.203 4.608 1.595 RESID 19 (T): C 176.450 176.450 175.133 1.317 RESID 19 (T): CA 61.172 61.172 62.521 -1.349 RESID 19 (T): CB 73.084 73.084 70.891 2.193 RESID 19 (T): H 10.573 10.573 8.778 1.795 RESID 20 (V): N 112.153 112.153 117.390 -5.237 RESID 20 (V): HA 4.974 4.974 3.694 1.280 RESID 20 (V): CA 62.595 62.595 64.190 -1.595 RESID 20 (V): CB 33.146 33.146 30.022 3.124 RESID 20 (V): H 8.850 8.850 8.348 0.502 RESID 21 (E): HA 4.623 4.623 5.158 -0.535 RESID 21 (E): C 178.385 178.385 175.911 2.474 RESID 21 (E): CA 57.443 57.443 52.835 4.608 RESID 21 (E): CB 30.716 30.716 31.636 -0.920 RESID 21 (E): H 9.468 9.468 7.841 1.627 RESID 22 (K): N 127.291 127.291 126.862 0.429 RESID 22 (K): HA 3.362 3.362 2.840 0.522 RESID 22 (K): C 178.455 178.455 177.421 1.034 RESID 22 (K): CA 58.772 58.772 57.243 1.529 RESID 22 (K): CB 31.922 31.922 32.079 -0.157 RESID 22 (K): H 9.046 9.046 8.525 0.521 RESID 23 (G): N 118.212 118.212 111.838 6.374 RESID 23 (G): C 175.300 175.300 173.847 1.453 RESID 23 (G): CA 45.495 45.495 44.965 0.530 RESID 23 (G): H 9.382 9.382 8.128 1.254 RESID 24 (G): N 108.270 108.270 107.959 0.311 RESID 24 (G): C 173.098 173.098 172.917 0.181 RESID 24 (G): CA 45.296 45.296 44.368 0.928 RESID 24 (G): H 8.248 8.248 8.060 0.188 RESID 25 (K): N 119.305 119.305 120.545 -1.240 RESID 25 (K): HA 4.226 4.226 4.479 -0.253 RESID 25 (K): C 179.741 179.741 174.745 4.996 RESID 25 (K): CA 56.405 56.405 55.014 1.391 RESID 25 (K): CB 34.069 34.069 34.528 -0.459 RESID 25 (K): H 8.771 8.771 8.087 0.684 RESID 26 (H): N 122.542 122.542 119.988 2.554 RESID 26 (H): HA 5.015 5.015 4.568 0.447 RESID 26 (H): C 176.472 176.472 174.537 1.935 RESID 26 (H): CA 56.321 56.321 56.085 0.236 RESID 26 (H): CB 31.291 31.291 30.548 0.743 RESID 26 (H): H 8.819 8.819 8.431 0.388 RESID 27 (K): N 126.438 126.438 126.028 0.410 RESID 27 (K): HA 4.640 4.640 4.450 0.190 RESID 27 (K): CA 55.438 55.438 55.776 -0.338 RESID 27 (K): H 8.140 8.140 8.163 -0.023 RESID 28 (T): HA 3.037 3.037 4.092 -1.055 RESID 28 (T): C 172.334 172.334 173.066 -0.732 RESID 28 (T): CA 66.405 66.405 63.354 3.051 RESID 28 (T): CB 69.165 69.165 68.070 1.095 RESID 28 (T): H 7.895 7.895 9.049 -1.154 RESID 29 (G): N 100.174 100.174 105.031 -4.857 RESID 29 (G): CA 37.770 37.770 43.738 -5.968 RESID 29 (G): H 6.934 6.934 7.791 -0.857 RESID 30 (P): HA 3.711 3.711 4.573 -0.862 RESID 30 (P): C 178.203 178.203 175.878 2.325 RESID 30 (P): CA 60.233 60.233 61.538 -1.305 RESID 30 (P): CB 29.826 29.826 32.808 -2.982 RESID 31 (N): N 127.641 127.641 119.330 8.311 RESID 31 (N): HA 5.911 5.911 4.531 1.380 RESID 31 (N): C 177.382 177.382 175.587 1.795 RESID 31 (N): CA 56.396 56.396 53.213 3.183 RESID 31 (N): CB 41.700 41.700 38.698 3.002 RESID 31 (N): H 11.549 11.549 8.517 3.032 RESID 32 (L): N 122.593 122.593 120.830 1.763 RESID 32 (L): HA 4.966 4.966 4.315 0.651 RESID 32 (L): C 175.707 175.707 176.498 -0.791 RESID 32 (L): CA 54.644 54.644 53.300 1.344 RESID 32 (L): CB 44.788 44.788 40.725 4.063 RESID 32 (L): H 9.534 9.534 8.321 1.213 RESID 33 (H): N 120.713 120.713 118.910 1.803 RESID 33 (H): C 178.262 178.262 176.695 1.567 RESID 33 (H): CA 61.802 61.802 56.568 5.234 RESID 33 (H): H 8.070 8.070 7.641 0.429 RESID 34 (G): N 115.406 115.406 113.566 1.840 RESID 34 (G): C 174.580 174.580 174.901 -0.321 RESID 34 (G): CA 46.358 46.358 46.023 0.335 RESID 34 (G): H 8.969 8.969 8.720 0.249 RESID 35 (L): N 117.613 117.613 120.652 -3.039 RESID 35 (L): HA 3.593 3.593 4.357 -0.764 RESID 35 (L): C 177.238 177.238 177.403 -0.165 RESID 35 (L): CA 58.403 58.403 57.898 0.505 RESID 35 (L): CB 44.635 44.635 42.238 2.397 RESID 35 (L): H 7.114 7.114 7.915 -0.801 RESID 36 (F): N 112.666 112.666 116.535 -3.869 RESID 36 (F): HA 3.751 3.751 4.533 -0.782 RESID 36 (F): C 177.954 177.954 176.686 1.268 RESID 36 (F): CA 60.461 60.461 59.735 0.726 RESID 36 (F): CB 37.505 37.505 37.091 0.414 RESID 36 (F): H 8.604 8.604 8.263 0.341 RESID 37 (G): N 111.885 111.885 112.475 -0.590 RESID 37 (G): C 173.567 173.567 173.851 -0.284 RESID 37 (G): CA 45.263 45.263 44.664 0.599 RESID 37 (G): H 9.282 9.282 8.789 0.493 RESID 38 (R): N 124.259 124.259 122.450 1.809 RESID 38 (R): HA 4.618 4.618 4.301 0.317 RESID 38 (R): C 175.127 175.127 174.906 0.221 RESID 38 (R): CA 55.524 55.524 55.484 0.040 RESID 38 (R): CB 33.658 33.658 31.686 1.972 RESID 38 (R): H 8.166 8.166 8.113 0.053 RESID 39 (K): N 121.624 121.624 121.864 -0.240 RESID 39 (K): HA 4.875 4.875 3.907 0.968 RESID 39 (K): C 177.594 177.594 176.325 1.269 RESID 39 (K): CA 55.876 55.876 55.283 0.593 RESID 39 (K): CB 33.873 33.873 32.986 0.887 RESID 39 (K): H 8.066 8.066 8.067 -0.001 RESID 40 (T): N 109.499 109.499 114.979 -5.480 RESID 40 (T): HA 4.139 4.139 4.225 -0.086 RESID 40 (T): C 176.908 176.908 175.023 1.885 RESID 40 (T): CA 61.858 61.858 63.029 -1.171 RESID 40 (T): CB 69.194 69.194 69.086 0.108 RESID 40 (T): H 7.543 7.543 7.867 -0.324 RESID 41 (G): N 109.984 109.984 110.043 -0.059 RESID 41 (G): C 174.930 174.930 173.796 1.134 RESID 41 (G): CA 46.206 46.206 45.554 0.652 RESID 41 (G): H 9.139 9.139 8.799 0.340 RESID 42 (Q): N 113.478 113.478 117.889 -4.411 RESID 42 (Q): HA 4.401 4.401 4.369 0.032 RESID 42 (Q): C 175.969 175.969 175.339 0.630 RESID 42 (Q): CA 54.940 54.940 55.118 -0.178 RESID 42 (Q): CB 30.233 30.233 30.409 -0.176 RESID 42 (Q): H 7.683 7.683 8.227 -0.544 RESID 43 (A): N 125.988 125.988 125.325 0.663 RESID 43 (A): HA 4.756 4.756 4.609 0.147 RESID 43 (A): CA 51.910 51.910 50.859 1.051 RESID 43 (A): CB 19.032 19.032 18.846 0.186 RESID 43 (A): H 8.037 8.037 8.290 -0.253 RESID 45 (G): C 172.874 172.874 172.597 0.277 RESID 45 (G): CA 46.173 46.173 44.941 1.232 RESID 45 (G): H 8.898 8.898 8.163 0.735 RESID 46 (F): N 120.026 120.026 122.384 -2.358 RESID 46 (F): HA 3.640 3.640 4.536 -0.896 RESID 46 (F): C 173.430 173.430 174.873 -1.443 RESID 46 (F): CA 56.857 56.857 56.757 0.100 RESID 46 (F): CB 40.298 40.298 41.190 -0.892 RESID 46 (F): H 6.831 6.831 7.968 -1.137 RESID 47 (T): N 124.028 124.028 122.696 1.332 RESID 47 (T): HA 3.745 3.745 4.105 -0.360 RESID 47 (T): C 171.710 171.710 173.822 -2.112 RESID 47 (T): CA 61.398 61.398 61.781 -0.383 RESID 47 (T): CB 67.744 67.744 67.600 0.144 RESID 47 (T): H 6.703 6.703 7.129 -0.426 RESID 48 (Y): N 127.004 127.004 126.434 0.570 RESID 48 (Y): HA 4.079 4.079 4.528 -0.449 RESID 48 (Y): C 178.877 178.877 176.979 1.898 RESID 48 (Y): CA 57.975 57.975 59.382 -1.407 RESID 48 (Y): CB 41.924 41.924 39.331 2.593 RESID 48 (Y): H 7.958 7.958 7.761 0.197 RESID 49 (T): N 112.939 112.939 111.238 1.701 RESID 49 (T): HA 4.134 4.134 4.544 -0.410 RESID 49 (T): C 176.431 176.431 174.929 1.502 RESID 49 (T): CA 62.520 62.520 60.298 2.222 RESID 49 (T): CB 71.711 71.711 72.214 -0.503 RESID 49 (T): H 9.604 9.604 8.539 1.065 RESID 50 (D): N 123.168 123.168 122.580 0.588 RESID 50 (D): HA 4.220 4.220 4.269 -0.049 RESID 50 (D): C 178.458 178.458 177.469 0.989 RESID 50 (D): CA 57.728 57.728 58.017 -0.289 RESID 50 (D): CB 39.986 39.986 40.846 -0.860 RESID 50 (D): H 8.830 8.830 9.017 -0.187 RESID 51 (A): N 120.162 120.162 120.081 0.081 RESID 51 (A): HA 4.155 4.155 4.078 0.077 RESID 51 (A): C 180.119 180.119 179.116 1.003 RESID 51 (A): CA 55.626 55.626 54.790 0.836 RESID 51 (A): CB 19.406 19.406 18.602 0.804 RESID 51 (A): H 8.043 8.043 8.421 -0.378 RESID 52 (N): N 117.588 117.588 115.400 2.188 RESID 52 (N): HA 4.661 4.661 4.681 -0.020 RESID 52 (N): C 179.386 179.386 177.843 1.543 RESID 52 (N): CA 55.377 55.377 55.040 0.337 RESID 52 (N): CB 40.692 40.692 38.795 1.897 RESID 52 (N): H 8.548 8.548 7.659 0.889 RESID 53 (K): N 121.697 121.697 120.790 0.907 RESID 53 (K): HA 3.723 3.723 4.156 -0.433 RESID 53 (K): C 177.884 177.884 177.825 0.059 RESID 53 (K): CA 59.869 59.869 58.590 1.279 RESID 53 (K): CB 32.737 32.737 32.147 0.590 RESID 53 (K): H 8.617 8.617 8.356 0.261 RESID 54 (N): N 113.128 113.128 117.378 -4.250 RESID 54 (N): HA 4.715 4.715 4.529 0.186 RESID 54 (N): C 176.487 176.487 175.257 1.230 RESID 54 (N): CA 53.587 53.587 54.316 -0.728 RESID 54 (N): CB 39.383 39.383 38.544 0.839 RESID 54 (N): H 8.155 8.155 7.985 0.170 RESID 55 (K): N 121.902 121.902 117.142 4.760 RESID 55 (K): HA 4.247 4.247 3.825 0.422 RESID 55 (K): C 178.095 178.095 176.868 1.227 RESID 55 (K): CA 58.631 58.631 56.777 1.854 RESID 55 (K): CB 30.548 30.548 29.850 0.698 RESID 55 (K): H 6.992 6.992 7.429 -0.437 RESID 56 (G): N 103.464 103.464 107.572 -4.108 RESID 56 (G): C 174.871 174.871 173.923 0.948 RESID 56 (G): CA 47.054 47.054 46.104 0.950 RESID 56 (G): H 7.814 7.814 8.344 -0.530 RESID 57 (I): N 111.554 111.554 114.140 -2.586 RESID 57 (I): HA 4.463 4.463 4.426 0.037 RESID 57 (I): C 174.390 174.390 173.788 0.602 RESID 57 (I): CA 58.054 58.054 58.937 -0.883 RESID 57 (I): CB 41.305 41.305 40.950 0.355 RESID 57 (I): H 6.520 6.520 7.286 -0.766 RESID 58 (T): N 116.798 116.798 116.348 0.450 RESID 58 (T): HA 4.123 4.123 4.299 -0.176 RESID 58 (T): C 175.074 175.074 174.298 0.776 RESID 58 (T): CA 62.197 62.197 61.488 0.709 RESID 58 (T): CB 70.074 70.074 69.955 0.119 RESID 58 (T): H 8.234 8.234 8.255 -0.021 RESID 59 (W): N 129.587 129.587 127.202 2.385 RESID 59 (W): HA 4.654 4.654 4.429 0.225 RESID 59 (W): C 174.014 174.014 175.756 -1.742 RESID 59 (W): CA 57.586 57.586 56.422 1.165 RESID 59 (W): CB 30.013 30.013 28.580 1.433 RESID 59 (W): H 8.719 8.719 7.846 0.873 RESID 60 (K): N 120.541 120.541 122.242 -1.701 RESID 60 (K): HA 4.267 4.267 4.718 -0.451 RESID 60 (K): C 174.984 174.984 176.990 -2.006 RESID 60 (K): CA 55.062 55.062 54.895 0.167 RESID 60 (K): CB 34.414 34.414 35.499 -1.085 RESID 60 (K): H 7.963 7.963 8.876 -0.913 RESID 61 (E): N 123.394 123.394 121.431 1.963 RESID 61 (E): HA 3.605 3.605 4.349 -0.744 RESID 61 (E): C 178.295 178.295 178.279 0.016 RESID 61 (E): CA 63.716 63.716 60.174 3.542 RESID 61 (E): CB 28.912 28.912 29.813 -0.901 RESID 61 (E): H 10.495 10.495 8.958 1.537 RESID 62 (E): N 114.897 114.897 117.542 -2.645 RESID 62 (E): HA 3.923 3.923 4.139 -0.216 RESID 62 (E): C 179.891 179.891 178.943 0.948 RESID 62 (E): CA 61.030 61.030 59.666 1.364 RESID 62 (E): CB 29.784 29.784 29.576 0.208 RESID 62 (E): H 9.539 9.539 8.472 1.067 RESID 63 (T): N 108.917 108.917 111.450 -2.533 RESID 63 (T): HA 4.334 4.334 4.114 0.220 RESID 63 (T): C 177.676 177.676 176.196 1.480 RESID 63 (T): CA 63.270 63.270 64.993 -1.722 RESID 63 (T): CB 69.394 69.394 68.753 0.641 RESID 63 (T): H 7.020 7.020 8.284 -1.264 RESID 64 (L): N 122.453 122.453 121.129 1.324 RESID 64 (L): HA 3.795 3.795 3.993 -0.198 RESID 64 (L): C 178.677 178.677 178.732 -0.055 RESID 64 (L): CA 58.403 58.403 57.221 1.182 RESID 64 (L): CB 42.505 42.505 41.804 0.701 RESID 64 (L): H 8.486 8.486 7.458 1.028 RESID 65 (M): N 118.821 118.821 118.518 0.303 RESID 65 (M): HA 3.612 3.612 3.915 -0.303 RESID 65 (M): C 177.829 177.829 178.381 -0.552 RESID 65 (M): CA 58.337 58.337 59.724 -1.387 RESID 65 (M): CB 32.070 32.070 32.126 -0.056 RESID 65 (M): H 8.201 8.201 7.423 0.778 RESID 66 (E): N 118.013 118.013 117.254 0.759 RESID 66 (E): HA 4.329 4.329 4.152 0.177 RESID 66 (E): C 177.843 177.843 178.984 -1.141 RESID 66 (E): CA 58.500 58.500 58.617 -0.117 RESID 66 (E): CB 31.176 31.176 28.733 2.443 RESID 66 (E): H 6.614 6.614 7.802 -1.188 RESID 67 (Y): N 121.476 121.476 120.287 1.189 RESID 67 (Y): HA 3.958 3.958 4.385 -0.427 RESID 67 (Y): C 177.174 177.174 177.414 -0.240 RESID 67 (Y): CA 60.431 60.431 60.486 -0.055 RESID 67 (Y): CB 40.597 40.597 38.613 1.984 RESID 67 (Y): H 8.055 8.055 7.150 0.905 RESID 68 (L): N 111.349 111.349 118.033 -6.684 RESID 68 (L): HA 2.573 2.573 3.967 -1.394 RESID 68 (L): C 176.974 176.974 178.165 -1.191 RESID 68 (L): CA 55.952 55.952 56.752 -0.800 RESID 68 (L): CB 29.589 29.589 42.000 -12.411 RESID 68 (L): H 8.057 8.057 8.451 -0.394 RESID 69 (E): N 119.386 119.386 116.366 3.020 RESID 69 (E): HA 3.823 3.823 4.539 -0.716 RESID 69 (E): C 176.671 176.671 176.387 0.284 RESID 69 (E): CA 58.972 58.972 56.784 2.188 RESID 69 (E): CB 29.991 29.991 30.341 -0.350 RESID 69 (E): H 6.780 6.780 7.945 -1.165 RESID 70 (N): N 105.939 105.939 116.712 -10.773 RESID 70 (N): HA 4.335 4.335 4.900 -0.565 RESID 70 (N): CA 52.079 52.079 51.750 0.329 RESID 70 (N): CB 38.200 38.200 39.267 -1.067 RESID 70 (N): H 6.648 6.648 7.170 -0.522 RESID 71 (P): HA 5.411 5.411 3.092 2.319 RESID 71 (P): C 178.905 178.905 177.491 1.414 RESID 71 (P): CA 68.134 68.134 64.584 3.550 RESID 71 (P): CB 34.099 34.099 31.495 2.604 RESID 72 (K): N 115.879 115.879 117.944 -2.065 RESID 72 (K): HA 5.203 5.203 4.067 1.136 RESID 72 (K): C 178.668 178.668 178.119 0.549 RESID 72 (K): CA 59.533 59.533 58.558 0.975 RESID 72 (K): CB 33.194 33.194 31.599 1.595 RESID 72 (K): H 9.396 9.396 8.376 1.020 RESID 73 (K): N 119.836 119.836 118.926 0.910 RESID 73 (K): HA 4.453 4.453 4.092 0.361 RESID 73 (K): C 179.369 179.369 178.685 0.684 RESID 73 (K): CA 58.516 58.516 58.715 -0.199 RESID 73 (K): CB 33.855 33.855 31.848 2.007 RESID 73 (K): H 7.781 7.781 7.897 -0.116 RESID 74 (Y): N 120.782 120.782 118.529 2.253 RESID 74 (Y): HA 4.732 4.732 4.357 0.375 RESID 74 (Y): C 176.660 176.660 176.105 0.555 RESID 74 (Y): CA 62.128 62.128 61.280 0.848 RESID 74 (Y): CB 40.920 40.920 39.864 1.056 RESID 74 (Y): H 8.096 8.096 7.736 0.360 RESID 75 (I): N 115.452 115.452 117.203 -1.751 RESID 75 (I): CA 60.018 60.018 58.903 1.115 RESID 75 (I): H 9.422 9.422 7.554 1.868 RESID 76 (P): HA 5.179 5.179 4.325 0.854 RESID 76 (P): C 179.422 179.422 177.283 2.139 RESID 76 (P): CA 64.964 64.964 65.102 -0.138 RESID 76 (P): CB 31.841 31.841 31.732 0.109 RESID 77 (G): N 111.897 111.897 111.760 0.137 RESID 77 (G): C 176.491 176.491 174.358 2.133 RESID 77 (G): CA 45.161 45.161 44.992 0.169 RESID 77 (G): H 9.324 9.324 8.430 0.894 RESID 78 (T): N 115.453 115.453 117.403 -1.950 RESID 78 (T): HA 5.253 5.253 4.277 0.976 RESID 78 (T): C 173.519 173.519 174.393 -0.874 RESID 78 (T): CA 62.269 62.269 62.517 -0.248 RESID 78 (T): CB 71.000 71.000 69.909 1.091 RESID 78 (T): H 8.977 8.977 7.770 1.207 RESID 79 (K): N 124.047 124.047 129.827 -5.780 RESID 79 (K): HA 4.906 4.906 4.314 0.592 RESID 79 (K): C 175.167 175.167 175.021 0.146 RESID 79 (K): CA 55.692 55.692 56.528 -0.836 RESID 79 (K): CB 32.367 32.367 31.527 0.840 RESID 79 (K): H 8.233 8.233 8.876 -0.643 RESID 80 (M): N 123.146 123.146 123.192 -0.046 RESID 80 (M): HA 2.801 2.801 4.641 -1.840 RESID 80 (M): C 175.469 175.469 173.642 1.827 RESID 80 (M): CA 64.697 64.697 55.682 9.014 RESID 80 (M): CB 33.818 33.818 34.162 -0.344 RESID 80 (M): H 9.208 9.208 7.897 1.311 RESID 81 (I): N 135.607 135.607 127.330 8.277 RESID 81 (I): HA 5.050 5.050 4.446 0.604 RESID 81 (I): C 175.576 175.576 174.616 0.960 RESID 81 (I): CA 61.361 61.361 61.165 0.196 RESID 81 (I): CB 35.892 35.892 37.971 -2.079 RESID 81 (I): H 8.516 8.516 8.495 0.021 RESID 82 (F): N 126.603 126.603 126.438 0.165 RESID 82 (F): HA 3.520 3.520 4.795 -1.275 RESID 82 (F): CA 59.849 59.849 56.281 3.568 RESID 82 (F): CB 44.420 44.420 42.019 2.401 RESID 82 (F): H 8.928 8.928 8.041 0.887 RESID 83 (A): CB 40.141 40.141 18.380 21.761 RESID 84 (G): N 100.443 100.443 109.607 -9.164 RESID 84 (G): C 172.206 172.206 173.806 -1.600 RESID 84 (G): CA 43.506 43.506 44.270 -0.764 RESID 84 (G): H 4.719 4.719 8.147 -3.428 RESID 85 (I): N 121.145 121.145 119.278 1.867 RESID 85 (I): HA 3.841 3.841 4.047 -0.206 RESID 85 (I): C 175.135 175.135 175.928 -0.793 RESID 85 (I): CA 59.341 59.341 61.590 -2.249 RESID 85 (I): CB 39.221 39.221 39.459 -0.238 RESID 85 (I): H 7.972 7.972 8.376 -0.404 RESID 86 (K): N 127.686 127.686 125.157 2.529 RESID 86 (K): HA 3.935 3.935 4.426 -0.491 RESID 86 (K): C 178.878 178.878 176.804 2.074 RESID 86 (K): CA 58.742 58.742 56.015 2.727 RESID 86 (K): CB 32.805 32.805 34.327 -1.522 RESID 86 (K): H 8.407 8.407 8.425 -0.018 RESID 87 (K): N 120.624 120.624 120.814 -0.190 RESID 87 (K): HA 4.125 4.125 4.435 -0.310 RESID 87 (K): CA 57.666 57.666 55.848 1.818 RESID 87 (K): H 8.192 8.192 8.445 -0.253 RESID 88 (K): N 129.496 129.496 122.755 6.741 RESID 88 (K): HA 3.470 3.470 4.032 -0.562 RESID 88 (K): C 178.422 178.422 178.178 0.244 RESID 88 (K): CA 60.893 60.893 60.584 0.309 RESID 88 (K): CB 32.773 32.773 32.069 0.704 RESID 88 (K): H 8.953 8.953 8.793 0.160 RESID 89 (T): N 110.431 110.431 111.030 -0.599 RESID 89 (T): HA 3.886 3.886 4.258 -0.372 RESID 89 (T): C 176.160 176.160 176.892 -0.732 RESID 89 (T): CA 65.219 65.219 65.104 0.115 RESID 89 (T): CB 68.202 68.202 68.436 -0.234 RESID 89 (T): H 8.168 8.168 8.262 -0.094 RESID 90 (E): N 119.164 119.164 122.395 -3.231 RESID 90 (E): HA 3.942 3.942 4.074 -0.132 RESID 90 (E): C 178.756 178.756 178.829 -0.073 RESID 90 (E): CA 58.680 58.680 60.279 -1.599 RESID 90 (E): CB 30.317 30.317 29.471 0.846 RESID 90 (E): H 6.051 6.051 8.532 -2.481 RESID 91 (R): N 117.465 117.465 117.078 0.387 RESID 91 (R): HA 3.179 3.179 4.124 -0.945 RESID 91 (R): C 177.637 177.637 178.423 -0.786 RESID 91 (R): CA 61.720 61.720 59.176 2.544 RESID 91 (R): CB 31.311 31.311 29.945 1.365 RESID 91 (R): H 7.096 7.096 7.508 -0.412 RESID 92 (E): N 118.048 118.048 121.024 -2.976 RESID 92 (E): HA 3.533 3.533 4.019 -0.486 RESID 92 (E): C 180.174 180.174 178.341 1.833 RESID 92 (E): CA 59.783 59.783 59.910 -0.127 RESID 92 (E): CB 29.837 29.837 29.607 0.230 RESID 92 (E): H 8.252 8.252 8.803 -0.551 RESID 93 (D): N 123.093 123.093 120.268 2.825 RESID 93 (D): HA 4.454 4.454 4.478 -0.024 RESID 93 (D): C 177.791 177.791 178.753 -0.962 RESID 93 (D): CA 58.371 58.371 57.471 0.900 RESID 93 (D): CB 39.567 39.567 40.457 -0.890 RESID 93 (D): H 8.177 8.177 8.355 -0.178 RESID 94 (L): N 121.052 121.052 121.454 -0.402 RESID 94 (L): HA 3.772 3.772 4.383 -0.611 RESID 94 (L): C 178.413 178.413 178.678 -0.265 RESID 94 (L): CA 58.472 58.472 57.855 0.617 RESID 94 (L): CB 41.515 41.515 42.043 -0.528 RESID 94 (L): H 7.942 7.942 7.836 0.106 RESID 95 (I): N 119.807 119.807 119.315 0.492 RESID 95 (I): HA 3.070 3.070 3.813 -0.743 RESID 95 (I): C 176.377 176.377 177.532 -1.155 RESID 95 (I): CA 66.087 66.087 65.547 0.540 RESID 95 (I): CB 37.798 37.798 37.641 0.157 RESID 95 (I): H 8.388 8.388 8.407 -0.019 RESID 96 (A): N 123.152 123.152 123.349 -0.197 RESID 96 (A): HA 3.891 3.891 3.951 -0.060 RESID 96 (A): C 180.944 180.944 179.306 1.638 RESID 96 (A): CA 55.411 55.411 55.195 0.216 RESID 96 (A): CB 17.600 17.600 17.888 -0.288 RESID 96 (A): H 7.768 7.768 8.223 -0.455 RESID 97 (Y): N 118.271 118.271 119.706 -1.435 RESID 97 (Y): HA 4.124 4.124 4.168 -0.044 RESID 97 (Y): C 176.502 176.502 177.321 -0.819 RESID 97 (Y): CA 62.043 62.043 61.038 1.005 RESID 97 (Y): CB 37.649 37.649 38.781 -1.132 RESID 97 (Y): H 7.909 7.909 7.926 -0.017 RESID 98 (L): N 119.198 119.198 120.213 -1.015 RESID 98 (L): HA 3.317 3.317 3.527 -0.210 RESID 98 (L): C 179.347 179.347 179.100 0.247 RESID 98 (L): CA 57.975 57.975 58.333 -0.358 RESID 98 (L): CB 42.100 42.100 41.722 0.378 RESID 98 (L): H 8.706 8.706 8.674 0.032 RESID 99 (K): N 124.160 124.160 117.738 6.422 RESID 99 (K): HA 2.469 2.469 3.460 -0.991 RESID 99 (K): C 177.135 177.135 177.975 -0.840 RESID 99 (K): CA 59.569 59.569 58.867 0.702 RESID 99 (K): CB 32.273 32.273 32.081 0.192 RESID 99 (K): H 8.801 8.801 7.974 0.827 RESID 100 (K): N 117.416 117.416 116.533 0.883 RESID 100 (K): HA 4.058 4.058 4.156 -0.098 RESID 100 (K): C 178.925 178.925 178.062 0.863 RESID 100 (K): CA 58.206 58.206 58.022 0.184 RESID 100 (K): CB 33.716 33.716 32.769 0.947 RESID 100 (K): H 6.728 6.728 7.194 -0.466 RESID 101 (A): N 119.942 119.942 121.636 -1.694 RESID 101 (A): HA 4.017 4.017 4.109 -0.092 RESID 101 (A): C 180.023 180.023 178.672 1.351 RESID 101 (A): CA 55.191 55.191 54.243 0.948 RESID 101 (A): CB 19.281 19.281 17.867 1.414 RESID 101 (A): H 8.600 8.600 7.787 0.813 RESID 102 (T): N 102.435 102.435 109.536 -7.101 RESID 102 (T): HA 4.580 4.580 4.213 0.367 RESID 102 (T): C 173.419 173.419 175.797 -2.378 RESID 102 (T): CA 62.434 62.434 64.093 -1.659 RESID 102 (T): CB 69.700 69.700 69.179 0.521 RESID 102 (T): H 7.874 7.874 8.137 -0.263 RESID 103 (N): N 119.206 119.206 117.831 1.375 RESID 103 (N): HA 4.922 4.922 4.722 0.200 RESID 103 (N): C 174.247 174.247 174.850 -0.603 RESID 103 (N): CA 53.053 53.053 54.051 -0.998 RESID 103 (N): CB 42.095 42.095 39.560 2.535 RESID 103 (N): H 7.110 7.110 8.555 -1.445 N HA C CA CB H RESID 3 (V): -1.087 -0.334 0.883 1.055 0.342 0.152 RESID 4 (E): 1.051 -0.087 1.413 -1.463 0.697 -0.649 RESID 5 (K): 1.288 -0.302 1.672 1.083 1.106 0.340 RESID 6 (G): -0.831 ----- -1.100 -0.040 ----- -0.165 RESID 7 (K): 2.760 -0.353 0.008 0.843 0.334 0.243 RESID 8 (K): -2.439 -0.180 0.639 0.378 0.179 -0.397 RESID 9 (I): 1.019 -0.440 -1.105 0.319 0.032 -0.776 RESID 10 (F): 0.254 -0.899 1.721 2.202 0.190 0.786 RESID 11 (V): 5.597 0.632 1.404 1.598 0.825 0.695 RESID 12 (Q): 2.277 -0.148 1.292 2.159 0.279 0.279 RESID 13 (K): -5.888 -0.108 -0.359 -0.867 1.155 0.490 RESID 14 (C): -1.232 -0.208 2.122 -3.933 9.460 0.464 RESID 15 (A): 0.727 2.290 -0.932 1.080 3.294 0.475 RESID 16 (Q): 0.885 0.746 1.953 1.134 0.342 1.452 RESID 17 (C): -0.811 1.077 2.716 1.417 9.668 1.909 RESID 18 (X): -9879.690 ----- -9821.140 -9921.590 ----- -9987.310 RESID 19 (T): 2.817 1.595 1.317 -1.349 2.193 1.795 RESID 20 (V): -5.237 1.280 ----- -1.595 3.124 0.502 RESID 21 (E): ----- -0.535 2.474 4.608 -0.920 1.627 RESID 22 (K): 0.429 0.522 1.034 1.529 -0.157 0.521 RESID 23 (G): 6.374 ----- 1.453 0.530 ----- 1.254 RESID 24 (G): 0.311 ----- 0.181 0.928 ----- 0.188 RESID 25 (K): -1.240 -0.253 4.996 1.391 -0.459 0.684 RESID 26 (H): 2.554 0.447 1.935 0.236 0.743 0.388 RESID 27 (K): 0.410 0.190 ----- -0.338 ----- -0.023 RESID 28 (T): ----- -1.055 -0.732 3.051 1.095 -1.154 RESID 29 (G): -4.857 ----- ----- -5.968 ----- -0.857 RESID 30 (P): ----- -0.862 2.325 -1.305 -2.982 ----- RESID 31 (N): 8.311 1.380 1.795 3.183 3.002 3.032 RESID 32 (L): 1.763 0.651 -0.791 1.344 4.063 1.213 RESID 33 (H): 1.803 ----- 1.567 5.234 ----- 0.429 RESID 34 (G): 1.840 ----- -0.321 0.335 ----- 0.249 RESID 35 (L): -3.039 -0.764 -0.165 0.505 2.397 -0.801 RESID 36 (F): -3.869 -0.782 1.268 0.726 0.414 0.341 RESID 37 (G): -0.590 ----- -0.284 0.599 ----- 0.493 RESID 38 (R): 1.809 0.317 0.221 0.040 1.972 0.053 RESID 39 (K): -0.240 0.968 1.269 0.593 0.887 -0.001 RESID 40 (T): -5.480 -0.086 1.885 -1.171 0.108 -0.324 RESID 41 (G): -0.059 ----- 1.134 0.652 ----- 0.340 RESID 42 (Q): -4.411 0.032 0.630 -0.178 -0.176 -0.544 RESID 43 (A): 0.663 0.147 ----- 1.051 0.186 -0.253 RESID 45 (G): ----- ----- 0.277 1.232 ----- 0.735 RESID 46 (F): -2.358 -0.896 -1.443 0.100 -0.892 -1.137 RESID 47 (T): 1.332 -0.360 -2.112 -0.383 0.144 -0.426 RESID 48 (Y): 0.570 -0.449 1.898 -1.407 2.593 0.197 RESID 49 (T): 1.701 -0.410 1.502 2.222 -0.503 1.065 RESID 50 (D): 0.588 -0.049 0.989 -0.289 -0.860 -0.187 RESID 51 (A): 0.081 0.077 1.003 0.836 0.804 -0.378 RESID 52 (N): 2.188 -0.020 1.543 0.337 1.897 0.889 RESID 53 (K): 0.907 -0.433 0.059 1.279 0.590 0.261 RESID 54 (N): -4.250 0.186 1.230 -0.728 0.839 0.170 RESID 55 (K): 4.760 0.422 1.227 1.854 0.698 -0.437 RESID 56 (G): -4.108 ----- 0.948 0.950 ----- -0.530 RESID 57 (I): -2.586 0.037 0.602 -0.883 0.355 -0.766 RESID 58 (T): 0.450 -0.176 0.776 0.709 0.119 -0.021 RESID 59 (W): 2.385 0.225 -1.742 1.165 1.433 0.873 RESID 60 (K): -1.701 -0.451 -2.006 0.167 -1.085 -0.913 RESID 61 (E): 1.963 -0.744 0.016 3.542 -0.901 1.537 RESID 62 (E): -2.645 -0.216 0.948 1.364 0.208 1.067 RESID 63 (T): -2.533 0.220 1.480 -1.722 0.641 -1.264 RESID 64 (L): 1.324 -0.198 -0.055 1.182 0.701 1.028 RESID 65 (M): 0.303 -0.303 -0.552 -1.387 -0.056 0.778 RESID 66 (E): 0.759 0.177 -1.141 -0.117 2.443 -1.188 RESID 67 (Y): 1.189 -0.427 -0.240 -0.055 1.984 0.905 RESID 68 (L): -6.684 -1.394 -1.191 -0.800 -12.411 -0.394 RESID 69 (E): 3.020 -0.716 0.284 2.188 -0.350 -1.165 RESID 70 (N): -10.773 -0.565 ----- 0.329 -1.067 -0.522 RESID 71 (P): ----- 2.319 1.414 3.550 2.604 ----- RESID 72 (K): -2.065 1.136 0.549 0.975 1.595 1.020 RESID 73 (K): 0.910 0.361 0.684 -0.199 2.007 -0.116 RESID 74 (Y): 2.253 0.375 0.555 0.848 1.056 0.360 RESID 75 (I): -1.751 ----- ----- 1.115 ----- 1.868 RESID 76 (P): ----- 0.854 2.139 -0.138 0.109 ----- RESID 77 (G): 0.137 ----- 2.133 0.169 ----- 0.894 RESID 78 (T): -1.950 0.976 -0.874 -0.248 1.091 1.207 RESID 79 (K): -5.780 0.592 0.146 -0.836 0.840 -0.643 RESID 80 (M): -0.046 -1.840 1.827 9.014 -0.344 1.311 RESID 81 (I): 8.277 0.604 0.960 0.196 -2.079 0.021 RESID 82 (F): 0.165 -1.275 ----- 3.568 2.401 0.887 RESID 83 (A): ----- ----- ----- ----- 21.761 ----- RESID 84 (G): -9.164 ----- -1.600 -0.764 ----- -3.428 RESID 85 (I): 1.867 -0.206 -0.793 -2.249 -0.238 -0.404 RESID 86 (K): 2.529 -0.491 2.074 2.727 -1.522 -0.018 RESID 87 (K): -0.190 -0.310 ----- 1.818 ----- -0.253 RESID 88 (K): 6.741 -0.562 0.244 0.309 0.704 0.160 RESID 89 (T): -0.599 -0.372 -0.732 0.115 -0.234 -0.094 RESID 90 (E): -3.231 -0.132 -0.073 -1.599 0.846 -2.481 RESID 91 (R): 0.387 -0.945 -0.786 2.544 1.365 -0.412 RESID 92 (E): -2.976 -0.486 1.833 -0.127 0.230 -0.551 RESID 93 (D): 2.825 -0.024 -0.962 0.900 -0.890 -0.178 RESID 94 (L): -0.402 -0.611 -0.265 0.617 -0.528 0.106 RESID 95 (I): 0.492 -0.743 -1.155 0.540 0.157 -0.019 RESID 96 (A): -0.197 -0.060 1.638 0.216 -0.288 -0.455 RESID 97 (Y): -1.435 -0.044 -0.819 1.005 -1.132 -0.017 RESID 98 (L): -1.015 -0.210 0.247 -0.358 0.378 0.032 RESID 99 (K): 6.422 -0.991 -0.840 0.702 0.192 0.827 RESID 100 (K): 0.883 -0.098 0.863 0.184 0.947 -0.466 RESID 101 (A): -1.694 -0.092 1.351 0.948 1.414 0.813 RESID 102 (T): -7.101 0.367 -2.378 -1.659 0.521 -0.263 RESID 103 (N): 1.375 0.200 -0.603 -0.998 2.535 -1.445 DATA CS_STAT_INFO N RMS: 1019.017 ppm Count: 94 Average Difference: 105.268 +/- 1019.000 ppm DATA CS_STAT_INFO HA RMS: 0.698 ppm Count: 108 Average Difference: 0.050 +/- 0.699 ppm DATA CS_STAT_INFO C RMS: 1023.926 ppm Count: 92 Average Difference: 106.247 +/- 1023.979 ppm DATA CS_STAT_INFO CA RMS: 992.161 ppm Count: 100 Average Difference: 98.659 +/- 992.217 ppm DATA CS_STAT_INFO CB RMS: 3.370 ppm Count: 85 Average Difference: -0.914 +/- 3.263 ppm DATA CS_STAT_INFO HN RMS: 1014.058 ppm Count: 97 Average Difference: 102.822 +/- 1014.073 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 125.054 0.273 RESID 2 (D): HA 4.746 4.746 4.953 -0.207 RESID 2 (D): C 176.061 176.061 175.787 0.274 RESID 2 (D): CA 53.144 53.144 53.969 -0.825 RESID 2 (D): CB 42.761 42.761 43.317 -0.556 RESID 2 (D): H 9.430 9.430 7.778 1.652 RESID 3 (V): N 124.442 124.442 125.000 -0.558 RESID 3 (V): HA 3.447 3.447 3.794 -0.347 RESID 3 (V): C 177.705 177.705 176.959 0.746 RESID 3 (V): CA 66.460 66.460 65.635 0.825 RESID 3 (V): CB 32.669 32.669 32.449 0.220 RESID 3 (V): H 8.549 8.549 8.635 -0.086 RESID 4 (E): N 120.767 120.767 120.567 0.200 RESID 4 (E): HA 4.008 4.008 4.164 -0.156 RESID 4 (E): C 180.435 180.435 178.315 2.120 RESID 4 (E): CA 59.058 59.058 59.948 -0.890 RESID 4 (E): CB 29.700 29.700 28.942 0.759 RESID 4 (E): H 8.068 8.068 8.535 -0.467 RESID 5 (K): N 121.422 121.422 119.762 1.660 RESID 5 (K): HA 3.856 3.856 4.162 -0.306 RESID 5 (K): C 180.659 180.659 178.786 1.873 RESID 5 (K): CA 59.831 59.831 58.505 1.326 RESID 5 (K): CB 33.106 33.106 31.746 1.360 RESID 5 (K): H 8.022 8.022 8.285 -0.263 RESID 6 (G): N 107.678 107.678 108.442 -0.764 RESID 6 (G): C 174.426 174.426 175.550 -1.124 RESID 6 (G): CA 46.997 46.997 47.109 -0.112 RESID 6 (G): H 8.587 8.587 8.659 -0.072 RESID 7 (K): N 124.439 124.439 121.545 2.894 RESID 7 (K): HA 2.232 2.232 2.527 -0.295 RESID 7 (K): C 177.774 177.774 177.772 0.002 RESID 7 (K): CA 59.470 59.470 58.575 0.895 RESID 7 (K): CB 32.288 32.288 31.907 0.381 RESID 7 (K): H 7.978 7.978 7.526 0.452 RESID 8 (K): N 117.447 117.447 119.867 -2.420 RESID 8 (K): HA 3.850 3.850 4.040 -0.190 RESID 8 (K): C 179.607 179.607 178.955 0.652 RESID 8 (K): CA 59.706 59.706 59.328 0.378 RESID 8 (K): CB 32.498 32.498 32.357 0.141 RESID 8 (K): H 6.903 6.903 7.276 -0.373 RESID 9 (I): N 119.415 119.415 118.498 0.917 RESID 9 (I): HA 3.480 3.480 3.922 -0.442 RESID 9 (I): C 177.247 177.247 178.364 -1.117 RESID 9 (I): CA 64.988 64.988 64.700 0.288 RESID 9 (I): CB 37.682 37.682 37.628 0.054 RESID 9 (I): H 7.492 7.492 8.214 -0.722 RESID 10 (F): N 121.305 121.305 121.104 0.201 RESID 10 (F): HA 3.416 3.416 4.350 -0.934 RESID 10 (F): C 178.987 178.987 177.186 1.801 RESID 10 (F): CA 63.111 63.111 60.886 2.224 RESID 10 (F): CB 39.903 39.903 39.745 0.158 RESID 10 (F): H 8.371 8.371 7.610 0.761 RESID 11 (V): N 121.877 121.877 116.221 5.656 RESID 11 (V): HA 3.818 3.818 3.192 0.626 RESID 11 (V): C 177.919 177.919 176.569 1.350 RESID 11 (V): CA 66.838 66.838 65.236 1.602 RESID 11 (V): CB 32.371 32.371 31.531 0.840 RESID 11 (V): H 8.840 8.840 8.000 0.840 RESID 12 (Q): N 117.713 117.713 115.642 2.071 RESID 12 (Q): HA 4.107 4.107 4.251 -0.144 RESID 12 (Q): C 178.518 178.518 177.246 1.272 RESID 12 (Q): CA 58.951 58.951 56.876 2.075 RESID 12 (Q): CB 29.917 29.917 29.636 0.281 RESID 12 (Q): H 7.801 7.801 7.536 0.265 RESID 13 (K): N 112.840 112.840 118.366 -5.526 RESID 13 (K): HA 4.286 4.286 4.688 -0.402 RESID 13 (K): C 176.952 176.952 177.316 -0.364 RESID 13 (K): CA 56.950 56.950 57.307 -0.357 RESID 13 (K): CB 35.089 35.089 33.726 1.363 RESID 13 (K): H 8.435 8.435 7.982 0.453 RESID 14 (C): N 115.465 115.465 117.059 -1.594 RESID 14 (C): HA 4.420 4.420 4.691 -0.271 RESID 14 (C): C 178.611 178.611 176.556 2.055 RESID 14 (C): CA 55.043 55.043 59.134 -4.091 RESID 14 (C): CB 37.820 37.820 28.206 9.614 RESID 14 (C): H 8.059 8.059 7.593 0.466 RESID 15 (A): N 123.801 123.801 123.045 0.756 RESID 15 (A): HA 5.926 5.926 3.618 2.308 RESID 15 (A): C 178.892 178.892 179.773 -0.881 RESID 15 (A): CA 55.549 55.549 54.480 1.069 RESID 15 (A): CB 20.741 20.741 17.426 3.315 RESID 15 (A): H 8.081 8.081 7.730 0.351 RESID 16 (Q): N 117.766 117.766 117.008 0.758 RESID 16 (Q): HA 4.677 4.677 3.889 0.788 RESID 16 (Q): C 178.004 178.004 176.025 1.979 RESID 16 (Q): CA 59.499 59.499 58.311 1.188 RESID 16 (Q): CB 29.153 29.153 28.719 0.434 RESID 16 (Q): H 9.882 9.882 8.439 1.443 RESID 17 (C): N 114.749 114.749 115.607 -0.858 RESID 17 (C): HA 5.968 5.968 4.813 1.155 RESID 17 (C): C 175.926 175.926 173.134 2.792 RESID 17 (C): CA 58.348 58.348 56.880 1.468 RESID 17 (C): CB 36.453 36.453 26.618 9.835 RESID 17 (C): H 9.567 9.567 7.624 1.943 RESID 18 (X): N 119.043 119.043 9998.980 -9879.940 RESID 18 (X): C 177.337 177.337 9998.530 -9821.190 RESID 18 (X): CA 77.285 77.285 9998.980 -9921.700 RESID 18 (X): H 10.857 10.857 9998.140 -9987.280 RESID 19 (T): N 114.199 114.199 112.203 1.996 RESID 19 (T): HA 6.203 6.203 4.642 1.561 RESID 19 (T): C 176.450 176.450 175.172 1.278 RESID 19 (T): CA 61.172 61.172 62.193 -1.020 RESID 19 (T): CB 73.084 73.084 70.947 2.138 RESID 19 (T): H 10.573 10.573 8.750 1.823 RESID 20 (V): N 112.153 112.153 117.754 -5.601 RESID 20 (V): HA 4.974 4.974 3.714 1.260 RESID 20 (V): CA 62.595 62.595 63.720 -1.125 RESID 20 (V): CB 33.146 33.146 29.988 3.158 RESID 20 (V): H 8.850 8.850 8.261 0.589 RESID 21 (E): HA 4.623 4.623 4.758 -0.135 RESID 21 (E): C 178.385 178.385 175.908 2.477 RESID 21 (E): CA 57.443 57.443 52.881 4.562 RESID 21 (E): CB 30.716 30.716 30.931 -0.215 RESID 21 (E): H 9.468 9.468 7.792 1.676 RESID 22 (K): N 127.291 127.291 126.331 0.960 RESID 22 (K): HA 3.362 3.362 3.287 0.075 RESID 22 (K): C 178.455 178.455 177.213 1.242 RESID 22 (K): CA 58.772 58.772 57.752 1.020 RESID 22 (K): CB 31.922 31.922 32.048 -0.126 RESID 22 (K): H 9.046 9.046 8.035 1.011 RESID 23 (G): N 118.212 118.212 112.105 6.107 RESID 23 (G): C 175.300 175.300 174.108 1.192 RESID 23 (G): CA 45.495 45.495 44.782 0.713 RESID 23 (G): H 9.382 9.382 7.852 1.530 RESID 24 (G): N 108.270 108.270 108.637 -0.367 RESID 24 (G): C 173.098 173.098 173.011 0.087 RESID 24 (G): CA 45.296 45.296 44.832 0.464 RESID 24 (G): H 8.248 8.248 7.630 0.618 RESID 25 (K): N 119.305 119.305 118.688 0.617 RESID 25 (K): HA 4.226 4.226 4.564 -0.338 RESID 25 (K): C 179.741 179.741 174.865 4.876 RESID 25 (K): CA 56.405 56.405 55.220 1.185 RESID 25 (K): CB 34.069 34.069 34.916 -0.847 RESID 25 (K): H 8.771 8.771 8.134 0.637 RESID 26 (H): N 122.542 122.542 121.052 1.490 RESID 26 (H): HA 5.015 5.015 4.642 0.373 RESID 26 (H): C 176.472 176.472 175.330 1.142 RESID 26 (H): CA 56.321 56.321 55.716 0.605 RESID 26 (H): CB 31.291 31.291 30.397 0.894 RESID 26 (H): H 8.819 8.819 8.509 0.310 RESID 27 (K): N 126.438 126.438 126.185 0.253 RESID 27 (K): HA 4.640 4.640 4.560 0.080 RESID 27 (K): CA 55.438 55.438 55.604 -0.166 RESID 27 (K): H 8.140 8.140 8.122 0.018 RESID 28 (T): HA 3.037 3.037 4.120 -1.083 RESID 28 (T): C 172.334 172.334 173.373 -1.039 RESID 28 (T): CA 66.405 66.405 63.323 3.082 RESID 28 (T): CB 69.165 69.165 68.289 0.876 RESID 28 (T): H 7.895 7.895 8.968 -1.073 RESID 29 (G): N 100.174 100.174 104.945 -4.771 RESID 29 (G): CA 37.770 37.770 43.647 -5.877 RESID 29 (G): H 6.934 6.934 7.769 -0.835 RESID 30 (P): HA 3.711 3.711 4.602 -0.891 RESID 30 (P): C 178.203 178.203 176.051 2.152 RESID 30 (P): CA 60.233 60.233 61.999 -1.766 RESID 30 (P): CB 29.826 29.826 32.628 -2.802 RESID 31 (N): N 127.641 127.641 120.990 6.651 RESID 31 (N): HA 5.911 5.911 4.487 1.424 RESID 31 (N): C 177.382 177.382 175.591 1.791 RESID 31 (N): CA 56.396 56.396 53.206 3.190 RESID 31 (N): CB 41.700 41.700 38.602 3.098 RESID 31 (N): H 11.549 11.549 8.503 3.046 RESID 32 (L): N 122.593 122.593 120.827 1.766 RESID 32 (L): HA 4.966 4.966 4.320 0.646 RESID 32 (L): C 175.707 175.707 176.337 -0.630 RESID 32 (L): CA 54.644 54.644 53.243 1.401 RESID 32 (L): CB 44.788 44.788 40.712 4.076 RESID 32 (L): H 9.534 9.534 8.507 1.027 RESID 33 (H): N 120.713 120.713 119.111 1.602 RESID 33 (H): C 178.262 178.262 176.741 1.521 RESID 33 (H): CA 61.802 61.802 56.631 5.171 RESID 33 (H): H 8.070 8.070 7.546 0.524 RESID 34 (G): N 115.406 115.406 113.696 1.710 RESID 34 (G): C 174.580 174.580 174.790 -0.210 RESID 34 (G): CA 46.358 46.358 45.959 0.400 RESID 34 (G): H 8.969 8.969 8.606 0.363 RESID 35 (L): N 117.613 117.613 120.772 -3.159 RESID 35 (L): HA 3.593 3.593 4.331 -0.738 RESID 35 (L): C 177.238 177.238 177.312 -0.074 RESID 35 (L): CA 58.403 58.403 57.677 0.726 RESID 35 (L): CB 44.635 44.635 42.225 2.410 RESID 35 (L): H 7.114 7.114 7.851 -0.737 RESID 36 (F): N 112.666 112.666 116.157 -3.491 RESID 36 (F): HA 3.751 3.751 4.499 -0.748 RESID 36 (F): C 177.954 177.954 176.679 1.275 RESID 36 (F): CA 60.461 60.461 59.904 0.557 RESID 36 (F): CB 37.505 37.505 37.026 0.479 RESID 36 (F): H 8.604 8.604 8.264 0.340 RESID 37 (G): N 111.885 111.885 112.266 -0.381 RESID 37 (G): C 173.567 173.567 173.964 -0.397 RESID 37 (G): CA 45.263 45.263 44.663 0.600 RESID 37 (G): H 9.282 9.282 8.828 0.454 RESID 38 (R): N 124.259 124.259 122.197 2.062 RESID 38 (R): HA 4.618 4.618 4.318 0.300 RESID 38 (R): C 175.127 175.127 175.467 -0.340 RESID 38 (R): CA 55.524 55.524 55.490 0.034 RESID 38 (R): CB 33.658 33.658 31.322 2.336 RESID 38 (R): H 8.166 8.166 8.311 -0.145 RESID 39 (K): N 121.624 121.624 121.668 -0.044 RESID 39 (K): HA 4.875 4.875 3.696 1.179 RESID 39 (K): C 177.594 177.594 176.425 1.169 RESID 39 (K): CA 55.876 55.876 55.929 -0.053 RESID 39 (K): CB 33.873 33.873 33.011 0.862 RESID 39 (K): H 8.066 8.066 8.169 -0.103 RESID 40 (T): N 109.499 109.499 111.935 -2.436 RESID 40 (T): HA 4.139 4.139 4.114 0.025 RESID 40 (T): C 176.908 176.908 175.165 1.743 RESID 40 (T): CA 61.858 61.858 63.177 -1.319 RESID 40 (T): CB 69.194 69.194 69.194 0.000 RESID 40 (T): H 7.543 7.543 7.792 -0.249 RESID 41 (G): N 109.984 109.984 110.345 -0.361 RESID 41 (G): C 174.930 174.930 173.859 1.071 RESID 41 (G): CA 46.206 46.206 45.575 0.631 RESID 41 (G): H 9.139 9.139 8.936 0.203 RESID 42 (Q): N 113.478 113.478 118.110 -4.632 RESID 42 (Q): HA 4.401 4.401 4.362 0.039 RESID 42 (Q): C 175.969 175.969 175.427 0.542 RESID 42 (Q): CA 54.940 54.940 55.293 -0.353 RESID 42 (Q): CB 30.233 30.233 30.405 -0.172 RESID 42 (Q): H 7.683 7.683 8.370 -0.687 RESID 43 (A): N 125.988 125.988 125.409 0.579 RESID 43 (A): HA 4.756 4.756 4.662 0.094 RESID 43 (A): CA 51.910 51.910 50.899 1.011 RESID 43 (A): CB 19.032 19.032 18.730 0.302 RESID 43 (A): H 8.037 8.037 8.319 -0.282 RESID 45 (G): C 172.874 172.874 172.740 0.134 RESID 45 (G): CA 46.173 46.173 44.972 1.201 RESID 45 (G): H 8.898 8.898 8.367 0.531 RESID 46 (F): N 120.026 120.026 120.503 -0.477 RESID 46 (F): HA 3.640 3.640 4.586 -0.946 RESID 46 (F): C 173.430 173.430 174.336 -0.906 RESID 46 (F): CA 56.857 56.857 56.567 0.290 RESID 46 (F): CB 40.298 40.298 42.246 -1.948 RESID 46 (F): H 6.831 6.831 7.369 -0.538 RESID 47 (T): N 124.028 124.028 122.755 1.273 RESID 47 (T): HA 3.745 3.745 4.156 -0.411 RESID 47 (T): C 171.710 171.710 174.104 -2.394 RESID 47 (T): CA 61.398 61.398 61.844 -0.446 RESID 47 (T): CB 67.744 67.744 68.173 -0.429 RESID 47 (T): H 6.703 6.703 7.312 -0.609 RESID 48 (Y): N 127.004 127.004 127.118 -0.114 RESID 48 (Y): HA 4.079 4.079 4.542 -0.463 RESID 48 (Y): C 178.877 178.877 176.789 2.088 RESID 48 (Y): CA 57.975 57.975 59.125 -1.150 RESID 48 (Y): CB 41.924 41.924 39.293 2.631 RESID 48 (Y): H 7.958 7.958 7.872 0.086 RESID 49 (T): N 112.939 112.939 111.329 1.610 RESID 49 (T): HA 4.134 4.134 4.481 -0.347 RESID 49 (T): C 176.431 176.431 175.140 1.291 RESID 49 (T): CA 62.520 62.520 60.932 1.588 RESID 49 (T): CB 71.711 71.711 71.477 0.234 RESID 49 (T): H 9.604 9.604 8.619 0.985 RESID 50 (D): N 123.168 123.168 123.412 -0.244 RESID 50 (D): HA 4.220 4.220 4.286 -0.066 RESID 50 (D): C 178.458 178.458 177.530 0.928 RESID 50 (D): CA 57.728 57.728 58.573 -0.845 RESID 50 (D): CB 39.986 39.986 40.685 -0.699 RESID 50 (D): H 8.830 8.830 8.954 -0.124 RESID 51 (A): N 120.162 120.162 121.007 -0.845 RESID 51 (A): HA 4.155 4.155 4.123 0.032 RESID 51 (A): C 180.119 180.119 178.884 1.235 RESID 51 (A): CA 55.626 55.626 54.609 1.017 RESID 51 (A): CB 19.406 19.406 18.638 0.768 RESID 51 (A): H 8.043 8.043 8.399 -0.356 RESID 52 (N): N 117.588 117.588 115.511 2.077 RESID 52 (N): HA 4.661 4.661 4.668 -0.007 RESID 52 (N): C 179.386 179.386 177.813 1.573 RESID 52 (N): CA 55.377 55.377 55.121 0.256 RESID 52 (N): CB 40.692 40.692 38.769 1.923 RESID 52 (N): H 8.548 8.548 7.666 0.882 RESID 53 (K): N 121.697 121.697 120.299 1.398 RESID 53 (K): HA 3.723 3.723 4.200 -0.477 RESID 53 (K): C 177.884 177.884 177.252 0.632 RESID 53 (K): CA 59.869 59.869 58.212 1.657 RESID 53 (K): CB 32.737 32.737 32.234 0.503 RESID 53 (K): H 8.617 8.617 8.262 0.355 RESID 54 (N): N 113.128 113.128 117.245 -4.117 RESID 54 (N): HA 4.715 4.715 4.537 0.178 RESID 54 (N): C 176.487 176.487 175.056 1.431 RESID 54 (N): CA 53.587 53.587 53.795 -0.208 RESID 54 (N): CB 39.383 39.383 38.580 0.803 RESID 54 (N): H 8.155 8.155 7.805 0.350 RESID 55 (K): N 121.902 121.902 116.868 5.034 RESID 55 (K): HA 4.247 4.247 3.822 0.425 RESID 55 (K): C 178.095 178.095 177.141 0.954 RESID 55 (K): CA 58.631 58.631 56.908 1.723 RESID 55 (K): CB 30.548 30.548 29.683 0.865 RESID 55 (K): H 6.992 6.992 7.449 -0.457 RESID 56 (G): N 103.464 103.464 107.106 -3.642 RESID 56 (G): C 174.871 174.871 173.645 1.226 RESID 56 (G): CA 47.054 47.054 45.944 1.110 RESID 56 (G): H 7.814 7.814 8.404 -0.590 RESID 57 (I): N 111.554 111.554 114.558 -3.004 RESID 57 (I): HA 4.463 4.463 4.500 -0.037 RESID 57 (I): C 174.390 174.390 173.637 0.753 RESID 57 (I): CA 58.054 58.054 58.922 -0.868 RESID 57 (I): CB 41.305 41.305 40.691 0.614 RESID 57 (I): H 6.520 6.520 7.196 -0.676 RESID 58 (T): N 116.798 116.798 116.519 0.279 RESID 58 (T): HA 4.123 4.123 4.184 -0.061 RESID 58 (T): C 175.074 175.074 174.149 0.925 RESID 58 (T): CA 62.197 62.197 61.012 1.185 RESID 58 (T): CB 70.074 70.074 70.138 -0.064 RESID 58 (T): H 8.234 8.234 8.203 0.031 RESID 59 (W): N 129.587 129.587 126.766 2.821 RESID 59 (W): HA 4.654 4.654 4.474 0.180 RESID 59 (W): C 174.014 174.014 175.828 -1.814 RESID 59 (W): CA 57.586 57.586 56.257 1.329 RESID 59 (W): CB 30.013 30.013 28.505 1.508 RESID 59 (W): H 8.719 8.719 7.825 0.894 RESID 60 (K): N 120.541 120.541 122.286 -1.745 RESID 60 (K): HA 4.267 4.267 4.705 -0.438 RESID 60 (K): C 174.984 174.984 176.957 -1.973 RESID 60 (K): CA 55.062 55.062 55.021 0.041 RESID 60 (K): CB 34.414 34.414 35.428 -1.014 RESID 60 (K): H 7.963 7.963 8.802 -0.839 RESID 61 (E): N 123.394 123.394 121.232 2.162 RESID 61 (E): HA 3.605 3.605 4.280 -0.675 RESID 61 (E): C 178.295 178.295 178.069 0.226 RESID 61 (E): CA 63.716 63.716 60.104 3.612 RESID 61 (E): CB 28.912 28.912 29.752 -0.840 RESID 61 (E): H 10.495 10.495 8.973 1.522 RESID 62 (E): N 114.897 114.897 116.911 -2.014 RESID 62 (E): HA 3.923 3.923 4.229 -0.306 RESID 62 (E): C 179.891 179.891 178.891 1.000 RESID 62 (E): CA 61.030 61.030 59.524 1.506 RESID 62 (E): CB 29.784 29.784 29.047 0.737 RESID 62 (E): H 9.539 9.539 8.593 0.946 RESID 63 (T): N 108.917 108.917 111.919 -3.002 RESID 63 (T): HA 4.334 4.334 4.161 0.173 RESID 63 (T): C 177.676 177.676 176.371 1.305 RESID 63 (T): CA 63.270 63.270 65.418 -2.148 RESID 63 (T): CB 69.394 69.394 68.500 0.894 RESID 63 (T): H 7.020 7.020 8.353 -1.333 RESID 64 (L): N 122.453 122.453 120.685 1.768 RESID 64 (L): HA 3.795 3.795 4.007 -0.212 RESID 64 (L): C 178.677 178.677 178.684 -0.007 RESID 64 (L): CA 58.403 58.403 57.340 1.063 RESID 64 (L): CB 42.505 42.505 41.690 0.815 RESID 64 (L): H 8.486 8.486 7.392 1.094 RESID 65 (M): N 118.821 118.821 118.611 0.210 RESID 65 (M): HA 3.612 3.612 3.920 -0.308 RESID 65 (M): C 177.829 177.829 178.381 -0.552 RESID 65 (M): CA 58.337 58.337 59.826 -1.489 RESID 65 (M): CB 32.070 32.070 32.106 -0.036 RESID 65 (M): H 8.201 8.201 7.313 0.888 RESID 66 (E): N 118.013 118.013 117.519 0.494 RESID 66 (E): HA 4.329 4.329 3.992 0.337 RESID 66 (E): C 177.843 177.843 178.719 -0.876 RESID 66 (E): CA 58.500 58.500 59.011 -0.511 RESID 66 (E): CB 31.176 31.176 29.196 1.980 RESID 66 (E): H 6.614 6.614 7.721 -1.107 RESID 67 (Y): N 121.476 121.476 119.268 2.208 RESID 67 (Y): HA 3.958 3.958 4.327 -0.369 RESID 67 (Y): C 177.174 177.174 177.418 -0.244 RESID 67 (Y): CA 60.431 60.431 60.405 0.026 RESID 67 (Y): CB 40.597 40.597 38.669 1.928 RESID 67 (Y): H 8.055 8.055 7.148 0.907 RESID 68 (L): N 111.349 111.349 118.379 -7.030 RESID 68 (L): HA 2.573 2.573 3.963 -1.390 RESID 68 (L): C 176.974 176.974 178.263 -1.289 RESID 68 (L): CA 55.952 55.952 56.877 -0.925 RESID 68 (L): CB 29.589 29.589 41.915 -12.326 RESID 68 (L): H 8.057 8.057 8.397 -0.340 RESID 69 (E): N 119.386 119.386 116.440 2.946 RESID 69 (E): HA 3.823 3.823 4.510 -0.687 RESID 69 (E): C 176.671 176.671 176.457 0.214 RESID 69 (E): CA 58.972 58.972 56.940 2.032 RESID 69 (E): CB 29.991 29.991 30.176 -0.185 RESID 69 (E): H 6.780 6.780 8.065 -1.285 RESID 70 (N): N 105.939 105.939 116.150 -10.211 RESID 70 (N): HA 4.335 4.335 4.906 -0.571 RESID 70 (N): CA 52.079 52.079 51.865 0.214 RESID 70 (N): CB 38.200 38.200 39.033 -0.833 RESID 70 (N): H 6.648 6.648 7.190 -0.542 RESID 71 (P): HA 5.411 5.411 3.226 2.185 RESID 71 (P): C 178.905 178.905 177.886 1.019 RESID 71 (P): CA 68.134 68.134 64.678 3.456 RESID 71 (P): CB 34.099 34.099 31.497 2.602 RESID 72 (K): N 115.879 115.879 118.296 -2.417 RESID 72 (K): HA 5.203 5.203 4.056 1.147 RESID 72 (K): C 178.668 178.668 178.310 0.358 RESID 72 (K): CA 59.533 59.533 58.822 0.711 RESID 72 (K): CB 33.194 33.194 31.607 1.587 RESID 72 (K): H 9.396 9.396 8.436 0.960 RESID 73 (K): N 119.836 119.836 118.376 1.460 RESID 73 (K): HA 4.453 4.453 4.096 0.357 RESID 73 (K): C 179.369 179.369 178.832 0.537 RESID 73 (K): CA 58.516 58.516 58.912 -0.396 RESID 73 (K): CB 33.855 33.855 32.152 1.703 RESID 73 (K): H 7.781 7.781 7.842 -0.061 RESID 74 (Y): N 120.782 120.782 118.246 2.536 RESID 74 (Y): HA 4.732 4.732 4.335 0.397 RESID 74 (Y): C 176.660 176.660 176.298 0.362 RESID 74 (Y): CA 62.128 62.128 61.214 0.914 RESID 74 (Y): CB 40.920 40.920 39.949 0.971 RESID 74 (Y): H 8.096 8.096 7.781 0.315 RESID 75 (I): N 115.452 115.452 117.311 -1.859 RESID 75 (I): CA 60.018 60.018 58.895 1.123 RESID 75 (I): H 9.422 9.422 7.600 1.822 RESID 76 (P): HA 5.179 5.179 4.352 0.827 RESID 76 (P): C 179.422 179.422 177.583 1.839 RESID 76 (P): CA 64.964 64.964 64.283 0.681 RESID 76 (P): CB 31.841 31.841 31.897 -0.056 RESID 77 (G): N 111.897 111.897 112.367 -0.470 RESID 77 (G): C 176.491 176.491 174.746 1.745 RESID 77 (G): CA 45.161 45.161 44.741 0.420 RESID 77 (G): H 9.324 9.324 8.357 0.967 RESID 78 (T): N 115.453 115.453 118.389 -2.936 RESID 78 (T): HA 5.253 5.253 4.237 1.016 RESID 78 (T): C 173.519 173.519 174.187 -0.668 RESID 78 (T): CA 62.269 62.269 63.041 -0.772 RESID 78 (T): CB 71.000 71.000 69.897 1.103 RESID 78 (T): H 8.977 8.977 7.968 1.009 RESID 79 (K): N 124.047 124.047 128.908 -4.861 RESID 79 (K): HA 4.906 4.906 4.339 0.567 RESID 79 (K): C 175.167 175.167 175.335 -0.168 RESID 79 (K): CA 55.692 55.692 56.941 -1.248 RESID 79 (K): CB 32.367 32.367 32.046 0.321 RESID 79 (K): H 8.233 8.233 8.850 -0.617 RESID 80 (M): N 123.146 123.146 123.450 -0.304 RESID 80 (M): HA 2.801 2.801 4.592 -1.791 RESID 80 (M): C 175.469 175.469 173.797 1.672 RESID 80 (M): CA 64.697 64.697 55.454 9.243 RESID 80 (M): CB 33.818 33.818 34.026 -0.208 RESID 80 (M): H 9.208 9.208 8.024 1.184 RESID 81 (I): N 135.607 135.607 126.706 8.901 RESID 81 (I): HA 5.050 5.050 4.425 0.625 RESID 81 (I): C 175.576 175.576 174.810 0.766 RESID 81 (I): CA 61.361 61.361 61.701 -0.340 RESID 81 (I): CB 35.892 35.892 38.301 -2.409 RESID 81 (I): H 8.516 8.516 8.414 0.102 RESID 82 (F): N 126.603 126.603 128.098 -1.495 RESID 82 (F): HA 3.520 3.520 4.673 -1.153 RESID 82 (F): CA 59.849 59.849 57.857 1.992 RESID 82 (F): CB 44.420 44.420 40.094 4.326 RESID 82 (F): H 8.928 8.928 8.569 0.359 RESID 83 (A): CB 40.141 40.141 19.496 20.645 RESID 84 (G): N 100.443 100.443 109.363 -8.920 RESID 84 (G): C 172.206 172.206 174.430 -2.224 RESID 84 (G): CA 43.506 43.506 44.366 -0.860 RESID 84 (G): H 4.719 4.719 8.165 -3.446 RESID 85 (I): N 121.145 121.145 119.113 2.032 RESID 85 (I): HA 3.841 3.841 3.985 -0.144 RESID 85 (I): C 175.135 175.135 175.966 -0.831 RESID 85 (I): CA 59.341 59.341 60.991 -1.650 RESID 85 (I): CB 39.221 39.221 38.227 0.994 RESID 85 (I): H 7.972 7.972 8.362 -0.390 RESID 86 (K): N 127.686 127.686 126.318 1.368 RESID 86 (K): HA 3.935 3.935 4.314 -0.379 RESID 86 (K): C 178.878 178.878 176.672 2.206 RESID 86 (K): CA 58.742 58.742 56.341 2.401 RESID 86 (K): CB 32.805 32.805 34.247 -1.442 RESID 86 (K): H 8.407 8.407 8.603 -0.196 RESID 87 (K): N 120.624 120.624 119.667 0.957 RESID 87 (K): HA 4.125 4.125 4.534 -0.409 RESID 87 (K): CA 57.666 57.666 55.149 2.517 RESID 87 (K): H 8.192 8.192 8.260 -0.068 RESID 88 (K): N 129.496 129.496 122.759 6.737 RESID 88 (K): HA 3.470 3.470 4.077 -0.607 RESID 88 (K): C 178.422 178.422 178.324 0.098 RESID 88 (K): CA 60.893 60.893 60.377 0.516 RESID 88 (K): CB 32.773 32.773 32.083 0.690 RESID 88 (K): H 8.953 8.953 9.067 -0.114 RESID 89 (T): N 110.431 110.431 111.522 -1.091 RESID 89 (T): HA 3.886 3.886 4.149 -0.263 RESID 89 (T): C 176.160 176.160 176.912 -0.752 RESID 89 (T): CA 65.219 65.219 65.471 -0.252 RESID 89 (T): CB 68.202 68.202 67.827 0.375 RESID 89 (T): H 8.168 8.168 8.269 -0.101 RESID 90 (E): N 119.164 119.164 122.439 -3.275 RESID 90 (E): HA 3.942 3.942 4.043 -0.101 RESID 90 (E): C 178.756 178.756 178.948 -0.192 RESID 90 (E): CA 58.680 58.680 60.301 -1.621 RESID 90 (E): CB 30.317 30.317 29.387 0.929 RESID 90 (E): H 6.051 6.051 8.548 -2.497 RESID 91 (R): N 117.465 117.465 117.419 0.046 RESID 91 (R): HA 3.179 3.179 4.184 -1.005 RESID 91 (R): C 177.637 177.637 178.398 -0.761 RESID 91 (R): CA 61.720 61.720 59.066 2.654 RESID 91 (R): CB 31.311 31.311 29.896 1.415 RESID 91 (R): H 7.096 7.096 7.601 -0.505 RESID 92 (E): N 118.048 118.048 121.030 -2.982 RESID 92 (E): HA 3.533 3.533 3.995 -0.462 RESID 92 (E): C 180.174 180.174 178.528 1.646 RESID 92 (E): CA 59.783 59.783 59.913 -0.130 RESID 92 (E): CB 29.837 29.837 29.620 0.216 RESID 92 (E): H 8.252 8.252 8.695 -0.443 RESID 93 (D): N 123.093 123.093 119.907 3.186 RESID 93 (D): HA 4.454 4.454 4.482 -0.028 RESID 93 (D): C 177.791 177.791 178.738 -0.947 RESID 93 (D): CA 58.371 58.371 57.348 1.023 RESID 93 (D): CB 39.567 39.567 40.433 -0.866 RESID 93 (D): H 8.177 8.177 8.457 -0.280 RESID 94 (L): N 121.052 121.052 121.264 -0.212 RESID 94 (L): HA 3.772 3.772 4.375 -0.603 RESID 94 (L): C 178.413 178.413 178.744 -0.331 RESID 94 (L): CA 58.472 58.472 57.786 0.686 RESID 94 (L): CB 41.515 41.515 42.019 -0.504 RESID 94 (L): H 7.942 7.942 7.805 0.137 RESID 95 (I): N 119.807 119.807 119.437 0.370 RESID 95 (I): HA 3.070 3.070 3.799 -0.729 RESID 95 (I): C 176.377 176.377 177.504 -1.127 RESID 95 (I): CA 66.087 66.087 65.569 0.518 RESID 95 (I): CB 37.798 37.798 37.668 0.130 RESID 95 (I): H 8.388 8.388 8.379 0.009 RESID 96 (A): N 123.152 123.152 123.507 -0.355 RESID 96 (A): HA 3.891 3.891 3.912 -0.021 RESID 96 (A): C 180.944 180.944 179.085 1.859 RESID 96 (A): CA 55.411 55.411 55.197 0.214 RESID 96 (A): CB 17.600 17.600 18.057 -0.457 RESID 96 (A): H 7.768 7.768 8.288 -0.520 RESID 97 (Y): N 118.271 118.271 119.506 -1.235 RESID 97 (Y): HA 4.124 4.124 4.190 -0.066 RESID 97 (Y): C 176.502 176.502 177.317 -0.815 RESID 97 (Y): CA 62.043 62.043 61.045 0.998 RESID 97 (Y): CB 37.649 37.649 38.803 -1.154 RESID 97 (Y): H 7.909 7.909 7.892 0.017 RESID 98 (L): N 119.198 119.198 120.271 -1.073 RESID 98 (L): HA 3.317 3.317 3.585 -0.268 RESID 98 (L): C 179.347 179.347 179.109 0.238 RESID 98 (L): CA 57.975 57.975 58.265 -0.290 RESID 98 (L): CB 42.100 42.100 41.669 0.431 RESID 98 (L): H 8.706 8.706 8.396 0.310 RESID 99 (K): N 124.160 124.160 118.684 5.476 RESID 99 (K): HA 2.469 2.469 3.584 -1.115 RESID 99 (K): C 177.135 177.135 178.587 -1.452 RESID 99 (K): CA 59.569 59.569 59.172 0.397 RESID 99 (K): CB 32.273 32.273 32.094 0.179 RESID 99 (K): H 8.801 8.801 8.096 0.705 RESID 100 (K): N 117.416 117.416 116.183 1.233 RESID 100 (K): HA 4.058 4.058 4.130 -0.072 RESID 100 (K): C 178.925 178.925 178.069 0.856 RESID 100 (K): CA 58.206 58.206 58.444 -0.238 RESID 100 (K): CB 33.716 33.716 32.212 1.504 RESID 100 (K): H 6.728 6.728 7.323 -0.595 RESID 101 (A): N 119.942 119.942 122.009 -2.067 RESID 101 (A): HA 4.017 4.017 4.133 -0.116 RESID 101 (A): C 180.023 180.023 179.018 1.005 RESID 101 (A): CA 55.191 55.191 54.187 1.004 RESID 101 (A): CB 19.281 19.281 17.856 1.425 RESID 101 (A): H 8.600 8.600 8.018 0.582 RESID 102 (T): N 102.435 102.435 110.076 -7.641 RESID 102 (T): HA 4.580 4.580 4.325 0.255 RESID 102 (T): C 173.419 173.419 175.096 -1.677 RESID 102 (T): CA 62.434 62.434 64.028 -1.594 RESID 102 (T): CB 69.700 69.700 68.911 0.789 RESID 102 (T): H 7.874 7.874 8.145 -0.271 RESID 103 (N): N 119.206 119.206 117.400 1.806 RESID 103 (N): HA 4.922 4.922 4.808 0.114 RESID 103 (N): C 174.247 174.247 174.741 -0.494 RESID 103 (N): CA 53.053 53.053 53.731 -0.678 RESID 103 (N): CB 42.095 42.095 39.687 2.408 RESID 103 (N): H 7.110 7.110 8.331 -1.221 N HA C CA CB H RESID 3 (V): -0.558 -0.347 0.746 0.825 0.220 -0.086 RESID 4 (E): 0.200 -0.156 2.120 -0.890 0.759 -0.467 RESID 5 (K): 1.660 -0.306 1.873 1.326 1.360 -0.263 RESID 6 (G): -0.764 ----- -1.124 -0.112 ----- -0.072 RESID 7 (K): 2.894 -0.295 0.002 0.895 0.381 0.452 RESID 8 (K): -2.420 -0.190 0.652 0.378 0.141 -0.373 RESID 9 (I): 0.917 -0.442 -1.117 0.288 0.054 -0.722 RESID 10 (F): 0.201 -0.934 1.801 2.224 0.158 0.761 RESID 11 (V): 5.656 0.626 1.350 1.602 0.840 0.840 RESID 12 (Q): 2.071 -0.144 1.272 2.075 0.281 0.265 RESID 13 (K): -5.526 -0.402 -0.364 -0.357 1.363 0.453 RESID 14 (C): -1.594 -0.271 2.055 -4.091 9.614 0.466 RESID 15 (A): 0.756 2.308 -0.881 1.069 3.315 0.351 RESID 16 (Q): 0.758 0.788 1.979 1.188 0.434 1.443 RESID 17 (C): -0.858 1.155 2.792 1.468 9.835 1.943 RESID 18 (X): -9879.940 ----- -9821.190 -9921.700 ----- -9987.280 RESID 19 (T): 1.996 1.561 1.278 -1.020 2.138 1.823 RESID 20 (V): -5.601 1.260 ----- -1.125 3.158 0.589 RESID 21 (E): ----- -0.135 2.477 4.562 -0.215 1.676 RESID 22 (K): 0.960 0.075 1.242 1.020 -0.126 1.011 RESID 23 (G): 6.107 ----- 1.192 0.713 ----- 1.530 RESID 24 (G): -0.367 ----- 0.087 0.464 ----- 0.618 RESID 25 (K): 0.617 -0.338 4.876 1.185 -0.847 0.637 RESID 26 (H): 1.490 0.373 1.142 0.605 0.894 0.310 RESID 27 (K): 0.253 0.080 ----- -0.166 ----- 0.018 RESID 28 (T): ----- -1.083 -1.039 3.082 0.876 -1.073 RESID 29 (G): -4.771 ----- ----- -5.877 ----- -0.835 RESID 30 (P): ----- -0.891 2.152 -1.766 -2.802 ----- RESID 31 (N): 6.651 1.424 1.791 3.190 3.098 3.046 RESID 32 (L): 1.766 0.646 -0.630 1.401 4.076 1.027 RESID 33 (H): 1.602 ----- 1.521 5.171 ----- 0.524 RESID 34 (G): 1.710 ----- -0.210 0.400 ----- 0.363 RESID 35 (L): -3.159 -0.738 -0.074 0.726 2.410 -0.737 RESID 36 (F): -3.491 -0.748 1.275 0.557 0.479 0.340 RESID 37 (G): -0.381 ----- -0.397 0.600 ----- 0.454 RESID 38 (R): 2.062 0.300 -0.340 0.034 2.336 -0.145 RESID 39 (K): -0.044 1.179 1.169 -0.053 0.862 -0.103 RESID 40 (T): -2.436 0.025 1.743 -1.319 0.000 -0.249 RESID 41 (G): -0.361 ----- 1.071 0.631 ----- 0.203 RESID 42 (Q): -4.632 0.039 0.542 -0.353 -0.172 -0.687 RESID 43 (A): 0.579 0.094 ----- 1.011 0.302 -0.282 RESID 45 (G): ----- ----- 0.134 1.201 ----- 0.531 RESID 46 (F): -0.477 -0.946 -0.906 0.290 -1.948 -0.538 RESID 47 (T): 1.273 -0.411 -2.394 -0.446 -0.429 -0.609 RESID 48 (Y): -0.114 -0.463 2.088 -1.150 2.631 0.086 RESID 49 (T): 1.610 -0.347 1.291 1.588 0.234 0.985 RESID 50 (D): -0.244 -0.066 0.928 -0.845 -0.699 -0.124 RESID 51 (A): -0.845 0.032 1.235 1.017 0.768 -0.356 RESID 52 (N): 2.077 -0.007 1.573 0.256 1.923 0.882 RESID 53 (K): 1.398 -0.477 0.632 1.657 0.503 0.355 RESID 54 (N): -4.117 0.178 1.431 -0.208 0.803 0.350 RESID 55 (K): 5.034 0.425 0.954 1.723 0.865 -0.457 RESID 56 (G): -3.642 ----- 1.226 1.110 ----- -0.590 RESID 57 (I): -3.004 -0.037 0.753 -0.868 0.614 -0.676 RESID 58 (T): 0.279 -0.061 0.925 1.185 -0.064 0.031 RESID 59 (W): 2.821 0.180 -1.814 1.329 1.508 0.894 RESID 60 (K): -1.745 -0.438 -1.973 0.041 -1.014 -0.839 RESID 61 (E): 2.162 -0.675 0.226 3.612 -0.840 1.522 RESID 62 (E): -2.014 -0.306 1.000 1.506 0.737 0.946 RESID 63 (T): -3.002 0.173 1.305 -2.148 0.894 -1.333 RESID 64 (L): 1.768 -0.212 -0.007 1.063 0.815 1.094 RESID 65 (M): 0.210 -0.308 -0.552 -1.489 -0.036 0.888 RESID 66 (E): 0.494 0.337 -0.876 -0.511 1.980 -1.107 RESID 67 (Y): 2.208 -0.369 -0.244 0.026 1.928 0.907 RESID 68 (L): -7.030 -1.390 -1.289 -0.925 -12.326 -0.340 RESID 69 (E): 2.946 -0.687 0.214 2.032 -0.185 -1.285 RESID 70 (N): -10.211 -0.571 ----- 0.214 -0.833 -0.542 RESID 71 (P): ----- 2.185 1.019 3.456 2.602 ----- RESID 72 (K): -2.417 1.147 0.358 0.711 1.587 0.960 RESID 73 (K): 1.460 0.357 0.537 -0.396 1.703 -0.061 RESID 74 (Y): 2.536 0.397 0.362 0.914 0.971 0.315 RESID 75 (I): -1.859 ----- ----- 1.123 ----- 1.822 RESID 76 (P): ----- 0.827 1.839 0.681 -0.056 ----- RESID 77 (G): -0.470 ----- 1.745 0.420 ----- 0.967 RESID 78 (T): -2.936 1.016 -0.668 -0.772 1.103 1.009 RESID 79 (K): -4.861 0.567 -0.168 -1.248 0.321 -0.617 RESID 80 (M): -0.304 -1.791 1.672 9.243 -0.208 1.184 RESID 81 (I): 8.901 0.625 0.766 -0.340 -2.409 0.102 RESID 82 (F): -1.495 -1.153 ----- 1.992 4.326 0.359 RESID 83 (A): ----- ----- ----- ----- 20.645 ----- RESID 84 (G): -8.920 ----- -2.224 -0.860 ----- -3.446 RESID 85 (I): 2.032 -0.144 -0.831 -1.650 0.994 -0.390 RESID 86 (K): 1.368 -0.379 2.206 2.401 -1.442 -0.196 RESID 87 (K): 0.957 -0.409 ----- 2.517 ----- -0.068 RESID 88 (K): 6.737 -0.607 0.098 0.516 0.690 -0.114 RESID 89 (T): -1.091 -0.263 -0.752 -0.252 0.375 -0.101 RESID 90 (E): -3.275 -0.101 -0.192 -1.621 0.929 -2.497 RESID 91 (R): 0.046 -1.005 -0.761 2.654 1.415 -0.505 RESID 92 (E): -2.982 -0.462 1.646 -0.130 0.216 -0.443 RESID 93 (D): 3.186 -0.028 -0.947 1.023 -0.866 -0.280 RESID 94 (L): -0.212 -0.603 -0.331 0.686 -0.504 0.137 RESID 95 (I): 0.370 -0.729 -1.127 0.518 0.130 0.009 RESID 96 (A): -0.355 -0.021 1.859 0.214 -0.457 -0.520 RESID 97 (Y): -1.235 -0.066 -0.815 0.998 -1.154 0.017 RESID 98 (L): -1.073 -0.268 0.238 -0.290 0.431 0.310 RESID 99 (K): 5.476 -1.115 -1.452 0.397 0.179 0.705 RESID 100 (K): 1.233 -0.072 0.856 -0.238 1.504 -0.595 RESID 101 (A): -2.067 -0.116 1.005 1.004 1.425 0.582 RESID 102 (T): -7.641 0.255 -1.677 -1.594 0.789 -0.271 RESID 103 (N): 1.806 0.114 -0.494 -0.678 2.408 -1.221 DATA CS_STAT_INFO N RMS: 1019.043 ppm Count: 94 Average Difference: 105.266 +/- 1019.026 ppm DATA CS_STAT_INFO HA RMS: 0.687 ppm Count: 108 Average Difference: 0.056 +/- 0.688 ppm DATA CS_STAT_INFO C RMS: 1023.931 ppm Count: 92 Average Difference: 106.275 +/- 1023.981 ppm DATA CS_STAT_INFO CA RMS: 992.171 ppm Count: 100 Average Difference: 98.683 +/- 992.225 ppm DATA CS_STAT_INFO CB RMS: 3.323 ppm Count: 85 Average Difference: -0.943 +/- 3.205 ppm DATA CS_STAT_INFO HN RMS: 1014.055 ppm Count: 97 Average Difference: 102.812 +/- 1014.071 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 120.632 4.695 RESID 2 (D): HA 4.746 4.746 5.042 -0.296 RESID 2 (D): C 176.061 176.061 175.517 0.544 RESID 2 (D): CA 53.144 53.144 53.616 -0.472 RESID 2 (D): CB 42.761 42.761 42.503 0.258 RESID 2 (D): H 9.430 9.430 7.857 1.573 RESID 3 (V): N 124.442 124.442 124.269 0.173 RESID 3 (V): HA 3.447 3.447 3.849 -0.402 RESID 3 (V): C 177.705 177.705 176.756 0.949 RESID 3 (V): CA 66.460 66.460 65.123 1.337 RESID 3 (V): CB 32.669 32.669 32.474 0.195 RESID 3 (V): H 8.549 8.549 8.591 -0.042 RESID 4 (E): N 120.767 120.767 119.025 1.742 RESID 4 (E): HA 4.008 4.008 4.123 -0.115 RESID 4 (E): C 180.435 180.435 178.789 1.646 RESID 4 (E): CA 59.058 59.058 59.848 -0.790 RESID 4 (E): CB 29.700 29.700 28.475 1.225 RESID 4 (E): H 8.068 8.068 8.716 -0.648 RESID 5 (K): N 121.422 121.422 120.441 0.981 RESID 5 (K): HA 3.856 3.856 4.206 -0.350 RESID 5 (K): C 180.659 180.659 178.962 1.697 RESID 5 (K): CA 59.831 59.831 58.199 1.632 RESID 5 (K): CB 33.106 33.106 31.794 1.312 RESID 5 (K): H 8.022 8.022 7.727 0.295 RESID 6 (G): N 107.678 107.678 107.991 -0.313 RESID 6 (G): C 174.426 174.426 175.505 -1.079 RESID 6 (G): CA 46.997 46.997 46.885 0.112 RESID 6 (G): H 8.587 8.587 8.666 -0.079 RESID 7 (K): N 124.439 124.439 121.964 2.475 RESID 7 (K): HA 2.232 2.232 2.571 -0.339 RESID 7 (K): C 177.774 177.774 177.990 -0.216 RESID 7 (K): CA 59.470 59.470 58.590 0.880 RESID 7 (K): CB 32.288 32.288 32.187 0.101 RESID 7 (K): H 7.978 7.978 7.560 0.418 RESID 8 (K): N 117.447 117.447 119.029 -1.582 RESID 8 (K): HA 3.850 3.850 4.096 -0.246 RESID 8 (K): C 179.607 179.607 178.975 0.632 RESID 8 (K): CA 59.706 59.706 58.981 0.725 RESID 8 (K): CB 32.498 32.498 31.733 0.765 RESID 8 (K): H 6.903 6.903 7.537 -0.634 RESID 9 (I): N 119.415 119.415 120.363 -0.948 RESID 9 (I): HA 3.480 3.480 3.924 -0.444 RESID 9 (I): C 177.247 177.247 177.824 -0.577 RESID 9 (I): CA 64.988 64.988 64.659 0.329 RESID 9 (I): CB 37.682 37.682 37.809 -0.127 RESID 9 (I): H 7.492 7.492 7.923 -0.431 RESID 10 (F): N 121.305 121.305 120.947 0.358 RESID 10 (F): HA 3.416 3.416 4.357 -0.941 RESID 10 (F): C 178.987 178.987 177.272 1.715 RESID 10 (F): CA 63.111 63.111 61.018 2.093 RESID 10 (F): CB 39.903 39.903 39.758 0.145 RESID 10 (F): H 8.371 8.371 7.563 0.808 RESID 11 (V): N 121.877 121.877 116.452 5.425 RESID 11 (V): HA 3.818 3.818 3.237 0.581 RESID 11 (V): C 177.919 177.919 176.522 1.397 RESID 11 (V): CA 66.838 66.838 65.249 1.589 RESID 11 (V): CB 32.371 32.371 31.648 0.723 RESID 11 (V): H 8.840 8.840 7.801 1.039 RESID 12 (Q): N 117.713 117.713 115.495 2.218 RESID 12 (Q): HA 4.107 4.107 4.261 -0.154 RESID 12 (Q): C 178.518 178.518 177.307 1.211 RESID 12 (Q): CA 58.951 58.951 56.829 2.122 RESID 12 (Q): CB 29.917 29.917 29.616 0.301 RESID 12 (Q): H 7.801 7.801 7.539 0.262 RESID 13 (K): N 112.840 112.840 118.597 -5.757 RESID 13 (K): HA 4.286 4.286 4.576 -0.290 RESID 13 (K): C 176.952 176.952 177.366 -0.414 RESID 13 (K): CA 56.950 56.950 58.059 -1.109 RESID 13 (K): CB 35.089 35.089 34.148 0.941 RESID 13 (K): H 8.435 8.435 8.000 0.435 RESID 14 (C): N 115.465 115.465 116.816 -1.351 RESID 14 (C): HA 4.420 4.420 4.626 -0.206 RESID 14 (C): C 178.611 178.611 176.405 2.206 RESID 14 (C): CA 55.043 55.043 59.016 -3.973 RESID 14 (C): CB 37.820 37.820 28.510 9.310 RESID 14 (C): H 8.059 8.059 7.662 0.397 RESID 15 (A): N 123.801 123.801 123.220 0.581 RESID 15 (A): HA 5.926 5.926 3.661 2.265 RESID 15 (A): C 178.892 178.892 179.600 -0.708 RESID 15 (A): CA 55.549 55.549 54.369 1.180 RESID 15 (A): CB 20.741 20.741 17.557 3.184 RESID 15 (A): H 8.081 8.081 7.619 0.462 RESID 16 (Q): N 117.766 117.766 116.366 1.400 RESID 16 (Q): HA 4.677 4.677 3.927 0.750 RESID 16 (Q): C 178.004 178.004 176.145 1.859 RESID 16 (Q): CA 59.499 59.499 58.466 1.033 RESID 16 (Q): CB 29.153 29.153 28.860 0.293 RESID 16 (Q): H 9.882 9.882 8.433 1.449 RESID 17 (C): N 114.749 114.749 114.271 0.478 RESID 17 (C): HA 5.968 5.968 5.040 0.928 RESID 17 (C): C 175.926 175.926 173.171 2.755 RESID 17 (C): CA 58.348 58.348 57.393 0.955 RESID 17 (C): CB 36.453 36.453 27.213 9.240 RESID 17 (C): H 9.567 9.567 7.708 1.859 RESID 18 (X): N 119.043 119.043 9998.310 -9879.270 RESID 18 (X): C 177.337 177.337 9998.780 -9821.440 RESID 18 (X): CA 77.285 77.285 9998.470 -9921.180 RESID 18 (X): H 10.857 10.857 9998.460 -9987.600 RESID 19 (T): N 114.199 114.199 112.210 1.989 RESID 19 (T): HA 6.203 6.203 4.636 1.567 RESID 19 (T): C 176.450 176.450 174.692 1.758 RESID 19 (T): CA 61.172 61.172 62.437 -1.265 RESID 19 (T): CB 73.084 73.084 70.788 2.296 RESID 19 (T): H 10.573 10.573 8.860 1.713 RESID 20 (V): N 112.153 112.153 117.671 -5.518 RESID 20 (V): HA 4.974 4.974 3.664 1.310 RESID 20 (V): CA 62.595 62.595 63.968 -1.373 RESID 20 (V): CB 33.146 33.146 29.795 3.351 RESID 20 (V): H 8.850 8.850 8.382 0.468 RESID 21 (E): HA 4.623 4.623 4.893 -0.270 RESID 21 (E): C 178.385 178.385 176.520 1.865 RESID 21 (E): CA 57.443 57.443 53.085 4.358 RESID 21 (E): CB 30.716 30.716 31.784 -1.068 RESID 21 (E): H 9.468 9.468 7.821 1.647 RESID 22 (K): N 127.291 127.291 126.564 0.727 RESID 22 (K): HA 3.362 3.362 3.086 0.276 RESID 22 (K): C 178.455 178.455 177.045 1.410 RESID 22 (K): CA 58.772 58.772 57.867 0.904 RESID 22 (K): CB 31.922 31.922 31.786 0.136 RESID 22 (K): H 9.046 9.046 8.895 0.151 RESID 23 (G): N 118.212 118.212 111.477 6.735 RESID 23 (G): C 175.300 175.300 174.084 1.216 RESID 23 (G): CA 45.495 45.495 44.986 0.509 RESID 23 (G): H 9.382 9.382 8.144 1.238 RESID 24 (G): N 108.270 108.270 108.354 -0.084 RESID 24 (G): C 173.098 173.098 173.100 -0.002 RESID 24 (G): CA 45.296 45.296 44.237 1.059 RESID 24 (G): H 8.248 8.248 8.203 0.045 RESID 25 (K): N 119.305 119.305 120.291 -0.986 RESID 25 (K): HA 4.226 4.226 4.331 -0.105 RESID 25 (K): C 179.741 179.741 174.956 4.785 RESID 25 (K): CA 56.405 56.405 54.670 1.734 RESID 25 (K): CB 34.069 34.069 33.365 0.704 RESID 25 (K): H 8.771 8.771 8.074 0.697 RESID 26 (H): N 122.542 122.542 120.715 1.827 RESID 26 (H): HA 5.015 5.015 4.541 0.474 RESID 26 (H): C 176.472 176.472 174.858 1.614 RESID 26 (H): CA 56.321 56.321 55.792 0.529 RESID 26 (H): CB 31.291 31.291 30.065 1.226 RESID 26 (H): H 8.819 8.819 7.921 0.898 RESID 27 (K): N 126.438 126.438 126.350 0.088 RESID 27 (K): HA 4.640 4.640 4.580 0.060 RESID 27 (K): CA 55.438 55.438 55.459 -0.021 RESID 27 (K): H 8.140 8.140 8.125 0.015 RESID 28 (T): HA 3.037 3.037 4.088 -1.052 RESID 28 (T): C 172.334 172.334 173.079 -0.745 RESID 28 (T): CA 66.405 66.405 63.097 3.308 RESID 28 (T): CB 69.165 69.165 68.231 0.935 RESID 28 (T): H 7.895 7.895 9.086 -1.191 RESID 29 (G): N 100.174 100.174 104.608 -4.434 RESID 29 (G): CA 37.770 37.770 43.724 -5.954 RESID 29 (G): H 6.934 6.934 7.767 -0.833 RESID 30 (P): HA 3.711 3.711 4.573 -0.862 RESID 30 (P): C 178.203 178.203 175.532 2.671 RESID 30 (P): CA 60.233 60.233 61.546 -1.313 RESID 30 (P): CB 29.826 29.826 33.538 -3.712 RESID 31 (N): N 127.641 127.641 118.586 9.055 RESID 31 (N): HA 5.911 5.911 4.606 1.305 RESID 31 (N): C 177.382 177.382 176.233 1.149 RESID 31 (N): CA 56.396 56.396 52.751 3.645 RESID 31 (N): CB 41.700 41.700 38.422 3.278 RESID 31 (N): H 11.549 11.549 8.062 3.487 RESID 32 (L): N 122.593 122.593 121.160 1.433 RESID 32 (L): HA 4.966 4.966 4.262 0.704 RESID 32 (L): C 175.707 175.707 176.608 -0.901 RESID 32 (L): CA 54.644 54.644 53.324 1.320 RESID 32 (L): CB 44.788 44.788 39.920 4.868 RESID 32 (L): H 9.534 9.534 8.548 0.986 RESID 33 (H): N 120.713 120.713 120.089 0.624 RESID 33 (H): C 178.262 178.262 176.465 1.797 RESID 33 (H): CA 61.802 61.802 56.942 4.860 RESID 33 (H): H 8.070 8.070 7.239 0.831 RESID 34 (G): N 115.406 115.406 113.660 1.746 RESID 34 (G): C 174.580 174.580 174.649 -0.069 RESID 34 (G): CA 46.358 46.358 45.883 0.475 RESID 34 (G): H 8.969 8.969 8.635 0.334 RESID 35 (L): N 117.613 117.613 120.817 -3.204 RESID 35 (L): HA 3.593 3.593 4.340 -0.747 RESID 35 (L): C 177.238 177.238 177.283 -0.045 RESID 35 (L): CA 58.403 58.403 57.616 0.787 RESID 35 (L): CB 44.635 44.635 42.293 2.342 RESID 35 (L): H 7.114 7.114 7.771 -0.657 RESID 36 (F): N 112.666 112.666 116.328 -3.662 RESID 36 (F): HA 3.751 3.751 4.537 -0.786 RESID 36 (F): C 177.954 177.954 176.710 1.244 RESID 36 (F): CA 60.461 60.461 59.889 0.572 RESID 36 (F): CB 37.505 37.505 37.056 0.450 RESID 36 (F): H 8.604 8.604 8.259 0.345 RESID 37 (G): N 111.885 111.885 112.453 -0.568 RESID 37 (G): C 173.567 173.567 173.995 -0.428 RESID 37 (G): CA 45.263 45.263 44.730 0.533 RESID 37 (G): H 9.282 9.282 8.602 0.680 RESID 38 (R): N 124.259 124.259 122.487 1.772 RESID 38 (R): HA 4.618 4.618 4.319 0.299 RESID 38 (R): C 175.127 175.127 175.113 0.014 RESID 38 (R): CA 55.524 55.524 55.550 -0.026 RESID 38 (R): CB 33.658 33.658 31.887 1.771 RESID 38 (R): H 8.166 8.166 8.139 0.027 RESID 39 (K): N 121.624 121.624 121.468 0.156 RESID 39 (K): HA 4.875 4.875 3.663 1.212 RESID 39 (K): C 177.594 177.594 176.109 1.485 RESID 39 (K): CA 55.876 55.876 55.807 0.069 RESID 39 (K): CB 33.873 33.873 33.144 0.729 RESID 39 (K): H 8.066 8.066 8.139 -0.073 RESID 40 (T): N 109.499 109.499 113.043 -3.544 RESID 40 (T): HA 4.139 4.139 4.287 -0.148 RESID 40 (T): C 176.908 176.908 174.940 1.968 RESID 40 (T): CA 61.858 61.858 63.617 -1.759 RESID 40 (T): CB 69.194 69.194 69.362 -0.168 RESID 40 (T): H 7.543 7.543 7.803 -0.260 RESID 41 (G): N 109.984 109.984 110.873 -0.889 RESID 41 (G): C 174.930 174.930 174.043 0.887 RESID 41 (G): CA 46.206 46.206 45.211 0.995 RESID 41 (G): H 9.139 9.139 8.886 0.253 RESID 42 (Q): N 113.478 113.478 117.032 -3.554 RESID 42 (Q): HA 4.401 4.401 4.404 -0.003 RESID 42 (Q): C 175.969 175.969 175.498 0.471 RESID 42 (Q): CA 54.940 54.940 55.168 -0.228 RESID 42 (Q): CB 30.233 30.233 30.782 -0.549 RESID 42 (Q): H 7.683 7.683 8.501 -0.818 RESID 43 (A): N 125.988 125.988 126.081 -0.093 RESID 43 (A): HA 4.756 4.756 4.611 0.145 RESID 43 (A): CA 51.910 51.910 51.192 0.718 RESID 43 (A): CB 19.032 19.032 18.849 0.183 RESID 43 (A): H 8.037 8.037 8.177 -0.140 RESID 45 (G): C 172.874 172.874 172.707 0.167 RESID 45 (G): CA 46.173 46.173 44.956 1.217 RESID 45 (G): H 8.898 8.898 8.121 0.777 RESID 46 (F): N 120.026 120.026 119.560 0.466 RESID 46 (F): HA 3.640 3.640 4.734 -1.094 RESID 46 (F): C 173.430 173.430 173.853 -0.423 RESID 46 (F): CA 56.857 56.857 57.130 -0.273 RESID 46 (F): CB 40.298 40.298 42.518 -2.220 RESID 46 (F): H 6.831 6.831 7.342 -0.511 RESID 47 (T): N 124.028 124.028 122.267 1.761 RESID 47 (T): HA 3.745 3.745 4.230 -0.485 RESID 47 (T): C 171.710 171.710 173.525 -1.815 RESID 47 (T): CA 61.398 61.398 61.993 -0.595 RESID 47 (T): CB 67.744 67.744 68.383 -0.639 RESID 47 (T): H 6.703 6.703 7.312 -0.609 RESID 48 (Y): N 127.004 127.004 126.493 0.511 RESID 48 (Y): HA 4.079 4.079 4.561 -0.482 RESID 48 (Y): C 178.877 178.877 176.817 2.060 RESID 48 (Y): CA 57.975 57.975 59.482 -1.507 RESID 48 (Y): CB 41.924 41.924 39.300 2.624 RESID 48 (Y): H 7.958 7.958 7.913 0.045 RESID 49 (T): N 112.939 112.939 111.557 1.382 RESID 49 (T): HA 4.134 4.134 4.508 -0.374 RESID 49 (T): C 176.431 176.431 175.173 1.258 RESID 49 (T): CA 62.520 62.520 60.550 1.970 RESID 49 (T): CB 71.711 71.711 71.913 -0.202 RESID 49 (T): H 9.604 9.604 8.496 1.108 RESID 50 (D): N 123.168 123.168 122.580 0.588 RESID 50 (D): HA 4.220 4.220 4.315 -0.095 RESID 50 (D): C 178.458 178.458 177.413 1.045 RESID 50 (D): CA 57.728 57.728 57.856 -0.128 RESID 50 (D): CB 39.986 39.986 40.811 -0.825 RESID 50 (D): H 8.830 8.830 8.997 -0.167 RESID 51 (A): N 120.162 120.162 120.647 -0.485 RESID 51 (A): HA 4.155 4.155 4.113 0.042 RESID 51 (A): C 180.119 180.119 179.097 1.022 RESID 51 (A): CA 55.626 55.626 54.700 0.926 RESID 51 (A): CB 19.406 19.406 18.689 0.717 RESID 51 (A): H 8.043 8.043 8.369 -0.326 RESID 52 (N): N 117.588 117.588 115.554 2.034 RESID 52 (N): HA 4.661 4.661 4.708 -0.047 RESID 52 (N): C 179.386 179.386 177.838 1.548 RESID 52 (N): CA 55.377 55.377 55.024 0.353 RESID 52 (N): CB 40.692 40.692 38.921 1.771 RESID 52 (N): H 8.548 8.548 7.681 0.867 RESID 53 (K): N 121.697 121.697 120.631 1.066 RESID 53 (K): HA 3.723 3.723 4.178 -0.455 RESID 53 (K): C 177.884 177.884 178.008 -0.124 RESID 53 (K): CA 59.869 59.869 58.551 1.317 RESID 53 (K): CB 32.737 32.737 32.110 0.627 RESID 53 (K): H 8.617 8.617 8.369 0.248 RESID 54 (N): N 113.128 113.128 118.183 -5.055 RESID 54 (N): HA 4.715 4.715 4.522 0.193 RESID 54 (N): C 176.487 176.487 175.256 1.231 RESID 54 (N): CA 53.587 53.587 54.256 -0.669 RESID 54 (N): CB 39.383 39.383 38.549 0.834 RESID 54 (N): H 8.155 8.155 7.876 0.279 RESID 55 (K): N 121.902 121.902 117.419 4.483 RESID 55 (K): HA 4.247 4.247 3.812 0.435 RESID 55 (K): C 178.095 178.095 176.601 1.494 RESID 55 (K): CA 58.631 58.631 56.820 1.811 RESID 55 (K): CB 30.548 30.548 29.966 0.582 RESID 55 (K): H 6.992 6.992 7.411 -0.419 RESID 56 (G): N 103.464 103.464 107.303 -3.839 RESID 56 (G): C 174.871 174.871 173.991 0.880 RESID 56 (G): CA 47.054 47.054 46.053 1.000 RESID 56 (G): H 7.814 7.814 8.279 -0.465 RESID 57 (I): N 111.554 111.554 114.288 -2.734 RESID 57 (I): HA 4.463 4.463 4.489 -0.026 RESID 57 (I): C 174.390 174.390 173.828 0.562 RESID 57 (I): CA 58.054 58.054 58.627 -0.573 RESID 57 (I): CB 41.305 41.305 40.866 0.439 RESID 57 (I): H 6.520 6.520 7.243 -0.723 RESID 58 (T): N 116.798 116.798 116.613 0.185 RESID 58 (T): HA 4.123 4.123 4.225 -0.102 RESID 58 (T): C 175.074 175.074 174.574 0.500 RESID 58 (T): CA 62.197 62.197 60.971 1.226 RESID 58 (T): CB 70.074 70.074 70.040 0.034 RESID 58 (T): H 8.234 8.234 8.157 0.077 RESID 59 (W): N 129.587 129.587 127.675 1.912 RESID 59 (W): HA 4.654 4.654 4.473 0.181 RESID 59 (W): C 174.014 174.014 175.938 -1.924 RESID 59 (W): CA 57.586 57.586 56.656 0.930 RESID 59 (W): CB 30.013 30.013 28.362 1.651 RESID 59 (W): H 8.719 8.719 8.166 0.553 RESID 60 (K): N 120.541 120.541 122.198 -1.657 RESID 60 (K): HA 4.267 4.267 4.734 -0.467 RESID 60 (K): C 174.984 174.984 176.901 -1.917 RESID 60 (K): CA 55.062 55.062 55.000 0.062 RESID 60 (K): CB 34.414 34.414 35.438 -1.024 RESID 60 (K): H 7.963 7.963 8.813 -0.850 RESID 61 (E): N 123.394 123.394 121.348 2.046 RESID 61 (E): HA 3.605 3.605 4.324 -0.719 RESID 61 (E): C 178.295 178.295 178.333 -0.038 RESID 61 (E): CA 63.716 63.716 60.163 3.553 RESID 61 (E): CB 28.912 28.912 29.904 -0.992 RESID 61 (E): H 10.495 10.495 8.922 1.573 RESID 62 (E): N 114.897 114.897 117.150 -2.253 RESID 62 (E): HA 3.923 3.923 4.143 -0.220 RESID 62 (E): C 179.891 179.891 178.800 1.091 RESID 62 (E): CA 61.030 61.030 59.796 1.234 RESID 62 (E): CB 29.784 29.784 29.617 0.167 RESID 62 (E): H 9.539 9.539 8.488 1.051 RESID 63 (T): N 108.917 108.917 111.784 -2.867 RESID 63 (T): HA 4.334 4.334 4.136 0.198 RESID 63 (T): C 177.676 177.676 176.161 1.515 RESID 63 (T): CA 63.270 63.270 65.323 -2.053 RESID 63 (T): CB 69.394 69.394 68.474 0.920 RESID 63 (T): H 7.020 7.020 8.381 -1.361 RESID 64 (L): N 122.453 122.453 120.466 1.987 RESID 64 (L): HA 3.795 3.795 4.015 -0.220 RESID 64 (L): C 178.677 178.677 178.575 0.102 RESID 64 (L): CA 58.403 58.403 57.054 1.349 RESID 64 (L): CB 42.505 42.505 41.721 0.784 RESID 64 (L): H 8.486 8.486 7.448 1.038 RESID 65 (M): N 118.821 118.821 118.982 -0.161 RESID 65 (M): HA 3.612 3.612 3.931 -0.319 RESID 65 (M): C 177.829 177.829 178.378 -0.549 RESID 65 (M): CA 58.337 58.337 59.806 -1.469 RESID 65 (M): CB 32.070 32.070 32.228 -0.158 RESID 65 (M): H 8.201 8.201 7.584 0.617 RESID 66 (E): N 118.013 118.013 117.452 0.561 RESID 66 (E): HA 4.329 4.329 4.188 0.141 RESID 66 (E): C 177.843 177.843 179.230 -1.387 RESID 66 (E): CA 58.500 58.500 59.161 -0.661 RESID 66 (E): CB 31.176 31.176 29.268 1.908 RESID 66 (E): H 6.614 6.614 7.874 -1.260 RESID 67 (Y): N 121.476 121.476 120.438 1.038 RESID 67 (Y): HA 3.958 3.958 4.098 -0.140 RESID 67 (Y): C 177.174 177.174 177.401 -0.227 RESID 67 (Y): CA 60.431 60.431 60.525 -0.094 RESID 67 (Y): CB 40.597 40.597 38.264 2.333 RESID 67 (Y): H 8.055 8.055 7.181 0.874 RESID 68 (L): N 111.349 111.349 118.867 -7.518 RESID 68 (L): HA 2.573 2.573 3.871 -1.298 RESID 68 (L): C 176.974 176.974 178.479 -1.505 RESID 68 (L): CA 55.952 55.952 56.915 -0.963 RESID 68 (L): CB 29.589 29.589 41.758 -12.169 RESID 68 (L): H 8.057 8.057 8.495 -0.438 RESID 69 (E): N 119.386 119.386 118.342 1.044 RESID 69 (E): HA 3.823 3.823 4.341 -0.518 RESID 69 (E): C 176.671 176.671 176.523 0.148 RESID 69 (E): CA 58.972 58.972 58.075 0.897 RESID 69 (E): CB 29.991 29.991 30.253 -0.262 RESID 69 (E): H 6.780 6.780 8.019 -1.239 RESID 70 (N): N 105.939 105.939 116.442 -10.503 RESID 70 (N): HA 4.335 4.335 4.873 -0.538 RESID 70 (N): CA 52.079 52.079 51.769 0.310 RESID 70 (N): CB 38.200 38.200 38.828 -0.628 RESID 70 (N): H 6.648 6.648 7.267 -0.619 RESID 71 (P): HA 5.411 5.411 3.360 2.051 RESID 71 (P): C 178.905 178.905 178.139 0.766 RESID 71 (P): CA 68.134 68.134 64.977 3.157 RESID 71 (P): CB 34.099 34.099 31.638 2.461 RESID 72 (K): N 115.879 115.879 116.972 -1.093 RESID 72 (K): HA 5.203 5.203 3.987 1.216 RESID 72 (K): C 178.668 178.668 178.437 0.231 RESID 72 (K): CA 59.533 59.533 59.940 -0.407 RESID 72 (K): CB 33.194 33.194 32.096 1.098 RESID 72 (K): H 9.396 9.396 8.389 1.007 RESID 73 (K): N 119.836 119.836 118.138 1.698 RESID 73 (K): HA 4.453 4.453 4.070 0.383 RESID 73 (K): C 179.369 179.369 178.901 0.468 RESID 73 (K): CA 58.516 58.516 58.748 -0.232 RESID 73 (K): CB 33.855 33.855 32.053 1.802 RESID 73 (K): H 7.781 7.781 7.597 0.184 RESID 74 (Y): N 120.782 120.782 119.393 1.389 RESID 74 (Y): HA 4.732 4.732 4.380 0.352 RESID 74 (Y): C 176.660 176.660 176.889 -0.229 RESID 74 (Y): CA 62.128 62.128 61.102 1.026 RESID 74 (Y): CB 40.920 40.920 39.843 1.077 RESID 74 (Y): H 8.096 8.096 7.818 0.278 RESID 75 (I): N 115.452 115.452 116.844 -1.392 RESID 75 (I): CA 60.018 60.018 58.522 1.496 RESID 75 (I): H 9.422 9.422 7.967 1.455 RESID 76 (P): HA 5.179 5.179 4.363 0.816 RESID 76 (P): C 179.422 179.422 177.641 1.781 RESID 76 (P): CA 64.964 64.964 64.304 0.660 RESID 76 (P): CB 31.841 31.841 31.953 -0.112 RESID 77 (G): N 111.897 111.897 112.413 -0.516 RESID 77 (G): C 176.491 176.491 174.957 1.534 RESID 77 (G): CA 45.161 45.161 44.793 0.368 RESID 77 (G): H 9.324 9.324 8.382 0.942 RESID 78 (T): N 115.453 115.453 117.040 -1.587 RESID 78 (T): HA 5.253 5.253 4.310 0.943 RESID 78 (T): C 173.519 173.519 174.910 -1.391 RESID 78 (T): CA 62.269 62.269 61.871 0.398 RESID 78 (T): CB 71.000 71.000 70.136 0.864 RESID 78 (T): H 8.977 8.977 7.914 1.063 RESID 79 (K): N 124.047 124.047 128.604 -4.557 RESID 79 (K): HA 4.906 4.906 4.493 0.413 RESID 79 (K): C 175.167 175.167 175.238 -0.071 RESID 79 (K): CA 55.692 55.692 55.672 0.020 RESID 79 (K): CB 32.367 32.367 31.790 0.578 RESID 79 (K): H 8.233 8.233 8.864 -0.631 RESID 80 (M): N 123.146 123.146 123.146 0.000 RESID 80 (M): HA 2.801 2.801 4.655 -1.854 RESID 80 (M): C 175.469 175.469 173.488 1.981 RESID 80 (M): CA 64.697 64.697 55.684 9.013 RESID 80 (M): CB 33.818 33.818 34.097 -0.279 RESID 80 (M): H 9.208 9.208 7.954 1.254 RESID 81 (I): N 135.607 135.607 126.660 8.947 RESID 81 (I): HA 5.050 5.050 4.421 0.629 RESID 81 (I): C 175.576 175.576 175.083 0.493 RESID 81 (I): CA 61.361 61.361 61.689 -0.328 RESID 81 (I): CB 35.892 35.892 39.185 -3.293 RESID 81 (I): H 8.516 8.516 8.377 0.139 RESID 82 (F): N 126.603 126.603 124.923 1.680 RESID 82 (F): HA 3.520 3.520 4.910 -1.390 RESID 82 (F): CA 59.849 59.849 57.968 1.881 RESID 82 (F): CB 44.420 44.420 39.876 4.544 RESID 82 (F): H 8.928 8.928 8.111 0.817 RESID 83 (A): CB 40.141 40.141 19.851 20.290 RESID 84 (G): N 100.443 100.443 109.101 -8.658 RESID 84 (G): C 172.206 172.206 173.247 -1.041 RESID 84 (G): CA 43.506 43.506 43.356 0.150 RESID 84 (G): H 4.719 4.719 8.119 -3.400 RESID 85 (I): N 121.145 121.145 118.592 2.553 RESID 85 (I): HA 3.841 3.841 4.055 -0.214 RESID 85 (I): C 175.135 175.135 176.926 -1.791 RESID 85 (I): CA 59.341 59.341 60.227 -0.886 RESID 85 (I): CB 39.221 39.221 38.491 0.730 RESID 85 (I): H 7.972 7.972 8.249 -0.277 RESID 86 (K): N 127.686 127.686 125.226 2.460 RESID 86 (K): HA 3.935 3.935 4.378 -0.443 RESID 86 (K): C 178.878 178.878 176.956 1.922 RESID 86 (K): CA 58.742 58.742 57.150 1.592 RESID 86 (K): CB 32.805 32.805 33.540 -0.735 RESID 86 (K): H 8.407 8.407 8.391 0.016 RESID 87 (K): N 120.624 120.624 120.022 0.602 RESID 87 (K): HA 4.125 4.125 4.547 -0.422 RESID 87 (K): CA 57.666 57.666 55.011 2.655 RESID 87 (K): H 8.192 8.192 8.404 -0.212 RESID 88 (K): N 129.496 129.496 123.109 6.387 RESID 88 (K): HA 3.470 3.470 3.978 -0.508 RESID 88 (K): C 178.422 178.422 177.942 0.480 RESID 88 (K): CA 60.893 60.893 60.919 -0.026 RESID 88 (K): CB 32.773 32.773 32.040 0.733 RESID 88 (K): H 8.953 8.953 8.946 0.007 RESID 89 (T): N 110.431 110.431 111.458 -1.027 RESID 89 (T): HA 3.886 3.886 4.137 -0.251 RESID 89 (T): C 176.160 176.160 176.903 -0.743 RESID 89 (T): CA 65.219 65.219 65.509 -0.290 RESID 89 (T): CB 68.202 68.202 68.031 0.171 RESID 89 (T): H 8.168 8.168 8.206 -0.038 RESID 90 (E): N 119.164 119.164 122.298 -3.134 RESID 90 (E): HA 3.942 3.942 3.999 -0.057 RESID 90 (E): C 178.756 178.756 178.836 -0.080 RESID 90 (E): CA 58.680 58.680 60.225 -1.546 RESID 90 (E): CB 30.317 30.317 29.377 0.941 RESID 90 (E): H 6.051 6.051 8.502 -2.451 RESID 91 (R): N 117.465 117.465 117.260 0.205 RESID 91 (R): HA 3.179 3.179 4.118 -0.939 RESID 91 (R): C 177.637 177.637 178.468 -0.831 RESID 91 (R): CA 61.720 61.720 59.140 2.580 RESID 91 (R): CB 31.311 31.311 29.932 1.379 RESID 91 (R): H 7.096 7.096 7.570 -0.474 RESID 92 (E): N 118.048 118.048 121.074 -3.026 RESID 92 (E): HA 3.533 3.533 4.069 -0.536 RESID 92 (E): C 180.174 180.174 178.640 1.534 RESID 92 (E): CA 59.783 59.783 59.504 0.279 RESID 92 (E): CB 29.837 29.837 29.190 0.647 RESID 92 (E): H 8.252 8.252 8.720 -0.468 RESID 93 (D): N 123.093 123.093 119.961 3.132 RESID 93 (D): HA 4.454 4.454 4.547 -0.093 RESID 93 (D): C 177.791 177.791 178.676 -0.885 RESID 93 (D): CA 58.371 58.371 57.373 0.998 RESID 93 (D): CB 39.567 39.567 40.440 -0.873 RESID 93 (D): H 8.177 8.177 8.451 -0.274 RESID 94 (L): N 121.052 121.052 121.297 -0.245 RESID 94 (L): HA 3.772 3.772 4.230 -0.458 RESID 94 (L): C 178.413 178.413 178.694 -0.281 RESID 94 (L): CA 58.472 58.472 57.865 0.607 RESID 94 (L): CB 41.515 41.515 42.012 -0.497 RESID 94 (L): H 7.942 7.942 7.849 0.093 RESID 95 (I): N 119.807 119.807 119.422 0.385 RESID 95 (I): HA 3.070 3.070 3.830 -0.760 RESID 95 (I): C 176.377 176.377 177.515 -1.138 RESID 95 (I): CA 66.087 66.087 65.491 0.596 RESID 95 (I): CB 37.798 37.798 37.677 0.121 RESID 95 (I): H 8.388 8.388 8.422 -0.034 RESID 96 (A): N 123.152 123.152 123.243 -0.091 RESID 96 (A): HA 3.891 3.891 3.982 -0.091 RESID 96 (A): C 180.944 180.944 179.126 1.818 RESID 96 (A): CA 55.411 55.411 55.028 0.383 RESID 96 (A): CB 17.600 17.600 18.291 -0.691 RESID 96 (A): H 7.768 7.768 8.165 -0.397 RESID 97 (Y): N 118.271 118.271 119.520 -1.249 RESID 97 (Y): HA 4.124 4.124 4.255 -0.131 RESID 97 (Y): C 176.502 176.502 176.965 -0.463 RESID 97 (Y): CA 62.043 62.043 60.722 1.321 RESID 97 (Y): CB 37.649 37.649 39.089 -1.440 RESID 97 (Y): H 7.909 7.909 7.867 0.042 RESID 98 (L): N 119.198 119.198 120.111 -0.913 RESID 98 (L): HA 3.317 3.317 3.560 -0.243 RESID 98 (L): C 179.347 179.347 179.113 0.234 RESID 98 (L): CA 57.975 57.975 58.264 -0.289 RESID 98 (L): CB 42.100 42.100 41.695 0.405 RESID 98 (L): H 8.706 8.706 8.408 0.298 RESID 99 (K): N 124.160 124.160 117.936 6.224 RESID 99 (K): HA 2.469 2.469 3.529 -1.060 RESID 99 (K): C 177.135 177.135 178.030 -0.895 RESID 99 (K): CA 59.569 59.569 58.967 0.602 RESID 99 (K): CB 32.273 32.273 32.149 0.124 RESID 99 (K): H 8.801 8.801 7.957 0.844 RESID 100 (K): N 117.416 117.416 116.357 1.059 RESID 100 (K): HA 4.058 4.058 4.180 -0.122 RESID 100 (K): C 178.925 178.925 177.828 1.097 RESID 100 (K): CA 58.206 58.206 58.030 0.176 RESID 100 (K): CB 33.716 33.716 32.761 0.955 RESID 100 (K): H 6.728 6.728 7.224 -0.496 RESID 101 (A): N 119.942 119.942 121.419 -1.477 RESID 101 (A): HA 4.017 4.017 4.134 -0.117 RESID 101 (A): C 180.023 180.023 178.854 1.169 RESID 101 (A): CA 55.191 55.191 54.294 0.897 RESID 101 (A): CB 19.281 19.281 17.976 1.305 RESID 101 (A): H 8.600 8.600 7.872 0.728 RESID 102 (T): N 102.435 102.435 110.026 -7.591 RESID 102 (T): HA 4.580 4.580 4.212 0.368 RESID 102 (T): C 173.419 173.419 175.772 -2.353 RESID 102 (T): CA 62.434 62.434 64.173 -1.739 RESID 102 (T): CB 69.700 69.700 68.903 0.797 RESID 102 (T): H 7.874 7.874 8.197 -0.323 RESID 103 (N): N 119.206 119.206 117.261 1.945 RESID 103 (N): HA 4.922 4.922 4.757 0.165 RESID 103 (N): C 174.247 174.247 174.480 -0.233 RESID 103 (N): CA 53.053 53.053 53.886 -0.834 RESID 103 (N): CB 42.095 42.095 39.834 2.261 RESID 103 (N): H 7.110 7.110 8.388 -1.278 N HA C CA CB H RESID 3 (V): 0.173 -0.402 0.949 1.337 0.195 -0.042 RESID 4 (E): 1.742 -0.115 1.646 -0.790 1.225 -0.648 RESID 5 (K): 0.981 -0.350 1.697 1.632 1.312 0.295 RESID 6 (G): -0.313 ----- -1.079 0.112 ----- -0.079 RESID 7 (K): 2.475 -0.339 -0.216 0.880 0.101 0.418 RESID 8 (K): -1.582 -0.246 0.632 0.725 0.765 -0.634 RESID 9 (I): -0.948 -0.444 -0.577 0.329 -0.127 -0.431 RESID 10 (F): 0.358 -0.941 1.715 2.093 0.145 0.808 RESID 11 (V): 5.425 0.581 1.397 1.589 0.723 1.039 RESID 12 (Q): 2.218 -0.154 1.211 2.122 0.301 0.262 RESID 13 (K): -5.757 -0.290 -0.414 -1.109 0.941 0.435 RESID 14 (C): -1.351 -0.206 2.206 -3.973 9.310 0.397 RESID 15 (A): 0.581 2.265 -0.708 1.180 3.184 0.462 RESID 16 (Q): 1.400 0.750 1.859 1.033 0.293 1.449 RESID 17 (C): 0.478 0.928 2.755 0.955 9.240 1.859 RESID 18 (X): -9879.270 ----- -9821.440 -9921.180 ----- -9987.600 RESID 19 (T): 1.989 1.567 1.758 -1.265 2.296 1.713 RESID 20 (V): -5.518 1.310 ----- -1.373 3.351 0.468 RESID 21 (E): ----- -0.270 1.865 4.358 -1.068 1.647 RESID 22 (K): 0.727 0.276 1.410 0.904 0.136 0.151 RESID 23 (G): 6.735 ----- 1.216 0.509 ----- 1.238 RESID 24 (G): -0.084 ----- -0.002 1.059 ----- 0.045 RESID 25 (K): -0.986 -0.105 4.785 1.734 0.704 0.697 RESID 26 (H): 1.827 0.474 1.614 0.529 1.226 0.898 RESID 27 (K): 0.088 0.060 ----- -0.021 ----- 0.015 RESID 28 (T): ----- -1.052 -0.745 3.308 0.935 -1.191 RESID 29 (G): -4.434 ----- ----- -5.954 ----- -0.833 RESID 30 (P): ----- -0.862 2.671 -1.313 -3.712 ----- RESID 31 (N): 9.055 1.305 1.149 3.645 3.278 3.487 RESID 32 (L): 1.433 0.704 -0.901 1.320 4.868 0.986 RESID 33 (H): 0.624 ----- 1.797 4.860 ----- 0.831 RESID 34 (G): 1.746 ----- -0.069 0.475 ----- 0.334 RESID 35 (L): -3.204 -0.747 -0.045 0.787 2.342 -0.657 RESID 36 (F): -3.662 -0.786 1.244 0.572 0.450 0.345 RESID 37 (G): -0.568 ----- -0.428 0.533 ----- 0.680 RESID 38 (R): 1.772 0.299 0.014 -0.026 1.771 0.027 RESID 39 (K): 0.156 1.212 1.485 0.069 0.729 -0.073 RESID 40 (T): -3.544 -0.148 1.968 -1.759 -0.168 -0.260 RESID 41 (G): -0.889 ----- 0.887 0.995 ----- 0.253 RESID 42 (Q): -3.554 -0.003 0.471 -0.228 -0.549 -0.818 RESID 43 (A): -0.093 0.145 ----- 0.718 0.183 -0.140 RESID 45 (G): ----- ----- 0.167 1.217 ----- 0.777 RESID 46 (F): 0.466 -1.094 -0.423 -0.273 -2.220 -0.511 RESID 47 (T): 1.761 -0.485 -1.815 -0.595 -0.639 -0.609 RESID 48 (Y): 0.511 -0.482 2.060 -1.507 2.624 0.045 RESID 49 (T): 1.382 -0.374 1.258 1.970 -0.202 1.108 RESID 50 (D): 0.588 -0.095 1.045 -0.128 -0.825 -0.167 RESID 51 (A): -0.485 0.042 1.022 0.926 0.717 -0.326 RESID 52 (N): 2.034 -0.047 1.548 0.353 1.771 0.867 RESID 53 (K): 1.066 -0.455 -0.124 1.317 0.627 0.248 RESID 54 (N): -5.055 0.193 1.231 -0.669 0.834 0.279 RESID 55 (K): 4.483 0.435 1.494 1.811 0.582 -0.419 RESID 56 (G): -3.839 ----- 0.880 1.000 ----- -0.465 RESID 57 (I): -2.734 -0.026 0.562 -0.573 0.439 -0.723 RESID 58 (T): 0.185 -0.102 0.500 1.226 0.034 0.077 RESID 59 (W): 1.912 0.181 -1.924 0.930 1.651 0.553 RESID 60 (K): -1.657 -0.467 -1.917 0.062 -1.024 -0.850 RESID 61 (E): 2.046 -0.719 -0.038 3.553 -0.992 1.573 RESID 62 (E): -2.253 -0.220 1.091 1.234 0.167 1.051 RESID 63 (T): -2.867 0.198 1.515 -2.053 0.920 -1.361 RESID 64 (L): 1.987 -0.220 0.102 1.349 0.784 1.038 RESID 65 (M): -0.161 -0.319 -0.549 -1.469 -0.158 0.617 RESID 66 (E): 0.561 0.141 -1.387 -0.661 1.908 -1.260 RESID 67 (Y): 1.038 -0.140 -0.227 -0.094 2.333 0.874 RESID 68 (L): -7.518 -1.298 -1.505 -0.963 -12.169 -0.438 RESID 69 (E): 1.044 -0.518 0.148 0.897 -0.262 -1.239 RESID 70 (N): -10.503 -0.538 ----- 0.310 -0.628 -0.619 RESID 71 (P): ----- 2.051 0.766 3.157 2.461 ----- RESID 72 (K): -1.093 1.216 0.231 -0.407 1.098 1.007 RESID 73 (K): 1.698 0.383 0.468 -0.232 1.802 0.184 RESID 74 (Y): 1.389 0.352 -0.229 1.026 1.077 0.278 RESID 75 (I): -1.392 ----- ----- 1.496 ----- 1.455 RESID 76 (P): ----- 0.816 1.781 0.660 -0.112 ----- RESID 77 (G): -0.516 ----- 1.534 0.368 ----- 0.942 RESID 78 (T): -1.587 0.943 -1.391 0.398 0.864 1.063 RESID 79 (K): -4.557 0.413 -0.071 0.020 0.578 -0.631 RESID 80 (M): 0.000 -1.854 1.981 9.013 -0.279 1.254 RESID 81 (I): 8.947 0.629 0.493 -0.328 -3.293 0.139 RESID 82 (F): 1.680 -1.390 ----- 1.881 4.544 0.817 RESID 83 (A): ----- ----- ----- ----- 20.290 ----- RESID 84 (G): -8.658 ----- -1.041 0.150 ----- -3.400 RESID 85 (I): 2.553 -0.214 -1.791 -0.886 0.730 -0.277 RESID 86 (K): 2.460 -0.443 1.922 1.592 -0.735 0.016 RESID 87 (K): 0.602 -0.422 ----- 2.655 ----- -0.212 RESID 88 (K): 6.387 -0.508 0.480 -0.026 0.733 0.007 RESID 89 (T): -1.027 -0.251 -0.743 -0.290 0.171 -0.038 RESID 90 (E): -3.134 -0.057 -0.080 -1.546 0.941 -2.451 RESID 91 (R): 0.205 -0.939 -0.831 2.580 1.379 -0.474 RESID 92 (E): -3.026 -0.536 1.534 0.279 0.647 -0.468 RESID 93 (D): 3.132 -0.093 -0.885 0.998 -0.873 -0.274 RESID 94 (L): -0.245 -0.458 -0.281 0.607 -0.497 0.093 RESID 95 (I): 0.385 -0.760 -1.138 0.596 0.121 -0.034 RESID 96 (A): -0.091 -0.091 1.818 0.383 -0.691 -0.397 RESID 97 (Y): -1.249 -0.131 -0.463 1.321 -1.440 0.042 RESID 98 (L): -0.913 -0.243 0.234 -0.289 0.405 0.298 RESID 99 (K): 6.224 -1.060 -0.895 0.602 0.124 0.844 RESID 100 (K): 1.059 -0.122 1.097 0.176 0.955 -0.496 RESID 101 (A): -1.477 -0.117 1.169 0.897 1.305 0.728 RESID 102 (T): -7.591 0.368 -2.353 -1.739 0.797 -0.323 RESID 103 (N): 1.945 0.165 -0.233 -0.834 2.261 -1.278 DATA CS_STAT_INFO N RMS: 1018.974 ppm Count: 94 Average Difference: 105.138 +/- 1018.970 ppm DATA CS_STAT_INFO HA RMS: 0.699 ppm Count: 108 Average Difference: 0.069 +/- 0.698 ppm DATA CS_STAT_INFO C RMS: 1023.957 ppm Count: 92 Average Difference: 106.281 +/- 1024.007 ppm DATA CS_STAT_INFO CA RMS: 992.120 ppm Count: 100 Average Difference: 98.657 +/- 992.176 ppm DATA CS_STAT_INFO CB RMS: 3.292 ppm Count: 85 Average Difference: -0.897 +/- 3.186 ppm DATA CS_STAT_INFO HN RMS: 1014.088 ppm Count: 97 Average Difference: 102.805 +/- 1014.104 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 121.610 3.717 RESID 2 (D): HA 4.746 4.746 4.939 -0.193 RESID 2 (D): C 176.061 176.061 175.662 0.399 RESID 2 (D): CA 53.144 53.144 53.815 -0.671 RESID 2 (D): CB 42.761 42.761 42.966 -0.205 RESID 2 (D): H 9.430 9.430 8.012 1.418 RESID 3 (V): N 124.442 124.442 124.941 -0.499 RESID 3 (V): HA 3.447 3.447 3.844 -0.397 RESID 3 (V): C 177.705 177.705 176.974 0.731 RESID 3 (V): CA 66.460 66.460 65.148 1.312 RESID 3 (V): CB 32.669 32.669 32.381 0.288 RESID 3 (V): H 8.549 8.549 8.689 -0.140 RESID 4 (E): N 120.767 120.767 119.972 0.795 RESID 4 (E): HA 4.008 4.008 4.202 -0.194 RESID 4 (E): C 180.435 180.435 179.070 1.365 RESID 4 (E): CA 59.058 59.058 59.933 -0.875 RESID 4 (E): CB 29.700 29.700 28.762 0.938 RESID 4 (E): H 8.068 8.068 8.716 -0.648 RESID 5 (K): N 121.422 121.422 119.855 1.567 RESID 5 (K): HA 3.856 3.856 4.106 -0.250 RESID 5 (K): C 180.659 180.659 178.785 1.874 RESID 5 (K): CA 59.831 59.831 58.655 1.176 RESID 5 (K): CB 33.106 33.106 32.086 1.020 RESID 5 (K): H 8.022 8.022 8.362 -0.340 RESID 6 (G): N 107.678 107.678 107.837 -0.159 RESID 6 (G): C 174.426 174.426 175.457 -1.031 RESID 6 (G): CA 46.997 46.997 46.954 0.043 RESID 6 (G): H 8.587 8.587 8.616 -0.029 RESID 7 (K): N 124.439 124.439 121.521 2.918 RESID 7 (K): HA 2.232 2.232 2.495 -0.263 RESID 7 (K): C 177.774 177.774 177.745 0.029 RESID 7 (K): CA 59.470 59.470 58.475 0.995 RESID 7 (K): CB 32.288 32.288 31.837 0.451 RESID 7 (K): H 7.978 7.978 7.358 0.620 RESID 8 (K): N 117.447 117.447 119.984 -2.537 RESID 8 (K): HA 3.850 3.850 4.036 -0.186 RESID 8 (K): C 179.607 179.607 178.936 0.671 RESID 8 (K): CA 59.706 59.706 59.365 0.341 RESID 8 (K): CB 32.498 32.498 32.332 0.166 RESID 8 (K): H 6.903 6.903 7.447 -0.544 RESID 9 (I): N 119.415 119.415 118.358 1.057 RESID 9 (I): HA 3.480 3.480 3.945 -0.465 RESID 9 (I): C 177.247 177.247 178.469 -1.222 RESID 9 (I): CA 64.988 64.988 64.754 0.234 RESID 9 (I): CB 37.682 37.682 37.615 0.066 RESID 9 (I): H 7.492 7.492 8.253 -0.761 RESID 10 (F): N 121.305 121.305 121.526 -0.221 RESID 10 (F): HA 3.416 3.416 4.395 -0.979 RESID 10 (F): C 178.987 178.987 177.172 1.815 RESID 10 (F): CA 63.111 63.111 61.062 2.049 RESID 10 (F): CB 39.903 39.903 39.705 0.198 RESID 10 (F): H 8.371 8.371 7.623 0.748 RESID 11 (V): N 121.877 121.877 117.653 4.224 RESID 11 (V): HA 3.818 3.818 3.356 0.462 RESID 11 (V): C 177.919 177.919 176.606 1.313 RESID 11 (V): CA 66.838 66.838 65.236 1.602 RESID 11 (V): CB 32.371 32.371 31.176 1.195 RESID 11 (V): H 8.840 8.840 8.321 0.519 RESID 12 (Q): N 117.713 117.713 115.729 1.984 RESID 12 (Q): HA 4.107 4.107 4.223 -0.116 RESID 12 (Q): C 178.518 178.518 177.302 1.216 RESID 12 (Q): CA 58.951 58.951 56.849 2.102 RESID 12 (Q): CB 29.917 29.917 29.448 0.469 RESID 12 (Q): H 7.801 7.801 7.563 0.238 RESID 13 (K): N 112.840 112.840 118.240 -5.400 RESID 13 (K): HA 4.286 4.286 4.597 -0.311 RESID 13 (K): C 176.952 176.952 177.165 -0.213 RESID 13 (K): CA 56.950 56.950 58.181 -1.231 RESID 13 (K): CB 35.089 35.089 34.204 0.885 RESID 13 (K): H 8.435 8.435 7.911 0.524 RESID 14 (C): N 115.465 115.465 116.799 -1.334 RESID 14 (C): HA 4.420 4.420 4.680 -0.260 RESID 14 (C): C 178.611 178.611 176.430 2.181 RESID 14 (C): CA 55.043 55.043 58.934 -3.890 RESID 14 (C): CB 37.820 37.820 28.293 9.527 RESID 14 (C): H 8.059 8.059 7.590 0.469 RESID 15 (A): N 123.801 123.801 123.072 0.729 RESID 15 (A): HA 5.926 5.926 3.595 2.331 RESID 15 (A): C 178.892 178.892 179.848 -0.956 RESID 15 (A): CA 55.549 55.549 54.432 1.117 RESID 15 (A): CB 20.741 20.741 17.549 3.192 RESID 15 (A): H 8.081 8.081 7.671 0.410 RESID 16 (Q): N 117.766 117.766 116.846 0.920 RESID 16 (Q): HA 4.677 4.677 3.888 0.789 RESID 16 (Q): C 178.004 178.004 175.959 2.045 RESID 16 (Q): CA 59.499 59.499 58.320 1.179 RESID 16 (Q): CB 29.153 29.153 28.751 0.402 RESID 16 (Q): H 9.882 9.882 8.413 1.469 RESID 17 (C): N 114.749 114.749 114.996 -0.247 RESID 17 (C): HA 5.968 5.968 4.967 1.001 RESID 17 (C): C 175.926 175.926 173.323 2.603 RESID 17 (C): CA 58.348 58.348 56.892 1.456 RESID 17 (C): CB 36.453 36.453 26.925 9.528 RESID 17 (C): H 9.567 9.567 7.660 1.907 RESID 18 (X): N 119.043 119.043 9998.810 -9879.770 RESID 18 (X): C 177.337 177.337 9998.590 -9821.250 RESID 18 (X): CA 77.285 77.285 9998.930 -9921.640 RESID 18 (X): H 10.857 10.857 9998.160 -9987.300 RESID 19 (T): N 114.199 114.199 112.706 1.493 RESID 19 (T): HA 6.203 6.203 4.665 1.538 RESID 19 (T): C 176.450 176.450 175.163 1.287 RESID 19 (T): CA 61.172 61.172 62.380 -1.208 RESID 19 (T): CB 73.084 73.084 71.180 1.904 RESID 19 (T): H 10.573 10.573 8.825 1.748 RESID 20 (V): N 112.153 112.153 117.326 -5.173 RESID 20 (V): HA 4.974 4.974 3.788 1.186 RESID 20 (V): CA 62.595 62.595 63.873 -1.278 RESID 20 (V): CB 33.146 33.146 29.662 3.484 RESID 20 (V): H 8.850 8.850 8.334 0.516 RESID 21 (E): HA 4.623 4.623 4.958 -0.335 RESID 21 (E): C 178.385 178.385 175.792 2.593 RESID 21 (E): CA 57.443 57.443 53.359 4.084 RESID 21 (E): CB 30.716 30.716 31.728 -1.012 RESID 21 (E): H 9.468 9.468 7.984 1.484 RESID 22 (K): N 127.291 127.291 126.355 0.936 RESID 22 (K): HA 3.362 3.362 3.422 -0.060 RESID 22 (K): C 178.455 178.455 177.271 1.184 RESID 22 (K): CA 58.772 58.772 58.062 0.709 RESID 22 (K): CB 31.922 31.922 31.975 -0.053 RESID 22 (K): H 9.046 9.046 8.311 0.735 RESID 23 (G): N 118.212 118.212 112.488 5.724 RESID 23 (G): C 175.300 175.300 173.995 1.305 RESID 23 (G): CA 45.495 45.495 44.895 0.599 RESID 23 (G): H 9.382 9.382 7.690 1.692 RESID 24 (G): N 108.270 108.270 107.400 0.870 RESID 24 (G): C 173.098 173.098 173.013 0.085 RESID 24 (G): CA 45.296 45.296 44.248 1.048 RESID 24 (G): H 8.248 8.248 8.088 0.160 RESID 25 (K): N 119.305 119.305 119.736 -0.431 RESID 25 (K): HA 4.226 4.226 4.386 -0.160 RESID 25 (K): C 179.741 179.741 174.593 5.148 RESID 25 (K): CA 56.405 56.405 54.560 1.845 RESID 25 (K): CB 34.069 34.069 34.710 -0.641 RESID 25 (K): H 8.771 8.771 7.977 0.794 RESID 26 (H): N 122.542 122.542 120.606 1.936 RESID 26 (H): HA 5.015 5.015 4.657 0.358 RESID 26 (H): C 176.472 176.472 175.509 0.963 RESID 26 (H): CA 56.321 56.321 55.442 0.879 RESID 26 (H): CB 31.291 31.291 30.491 0.801 RESID 26 (H): H 8.819 8.819 7.826 0.993 RESID 27 (K): N 126.438 126.438 124.496 1.942 RESID 27 (K): HA 4.640 4.640 4.614 0.026 RESID 27 (K): CA 55.438 55.438 56.398 -0.960 RESID 27 (K): H 8.140 8.140 8.191 -0.051 RESID 28 (T): HA 3.037 3.037 4.057 -1.020 RESID 28 (T): C 172.334 172.334 173.098 -0.764 RESID 28 (T): CA 66.405 66.405 63.153 3.252 RESID 28 (T): CB 69.165 69.165 68.259 0.906 RESID 28 (T): H 7.895 7.895 8.941 -1.046 RESID 29 (G): N 100.174 100.174 104.467 -4.293 RESID 29 (G): CA 37.770 37.770 43.789 -6.019 RESID 29 (G): H 6.934 6.934 7.758 -0.824 RESID 30 (P): HA 3.711 3.711 4.654 -0.943 RESID 30 (P): C 178.203 178.203 175.590 2.613 RESID 30 (P): CA 60.233 60.233 61.492 -1.259 RESID 30 (P): CB 29.826 29.826 33.232 -3.406 RESID 31 (N): N 127.641 127.641 119.278 8.363 RESID 31 (N): HA 5.911 5.911 4.546 1.365 RESID 31 (N): C 177.382 177.382 175.437 1.945 RESID 31 (N): CA 56.396 56.396 52.971 3.425 RESID 31 (N): CB 41.700 41.700 38.749 2.951 RESID 31 (N): H 11.549 11.549 8.332 3.217 RESID 32 (L): N 122.593 122.593 120.767 1.826 RESID 32 (L): HA 4.966 4.966 4.375 0.591 RESID 32 (L): C 175.707 175.707 176.464 -0.757 RESID 32 (L): CA 54.644 54.644 53.380 1.264 RESID 32 (L): CB 44.788 44.788 40.692 4.096 RESID 32 (L): H 9.534 9.534 8.345 1.189 RESID 33 (H): N 120.713 120.713 119.161 1.552 RESID 33 (H): C 178.262 178.262 176.625 1.637 RESID 33 (H): CA 61.802 61.802 56.878 4.924 RESID 33 (H): H 8.070 8.070 7.667 0.403 RESID 34 (G): N 115.406 115.406 113.632 1.774 RESID 34 (G): C 174.580 174.580 174.858 -0.278 RESID 34 (G): CA 46.358 46.358 45.910 0.448 RESID 34 (G): H 8.969 8.969 8.580 0.389 RESID 35 (L): N 117.613 117.613 120.766 -3.153 RESID 35 (L): HA 3.593 3.593 4.362 -0.769 RESID 35 (L): C 177.238 177.238 177.323 -0.085 RESID 35 (L): CA 58.403 58.403 57.866 0.537 RESID 35 (L): CB 44.635 44.635 42.251 2.384 RESID 35 (L): H 7.114 7.114 7.967 -0.853 RESID 36 (F): N 112.666 112.666 116.344 -3.678 RESID 36 (F): HA 3.751 3.751 4.531 -0.780 RESID 36 (F): C 177.954 177.954 176.632 1.322 RESID 36 (F): CA 60.461 60.461 59.814 0.647 RESID 36 (F): CB 37.505 37.505 37.070 0.435 RESID 36 (F): H 8.604 8.604 8.294 0.310 RESID 37 (G): N 111.885 111.885 112.217 -0.332 RESID 37 (G): C 173.567 173.567 173.924 -0.357 RESID 37 (G): CA 45.263 45.263 44.686 0.577 RESID 37 (G): H 9.282 9.282 8.691 0.591 RESID 38 (R): N 124.259 124.259 122.204 2.055 RESID 38 (R): HA 4.618 4.618 4.218 0.400 RESID 38 (R): C 175.127 175.127 174.719 0.408 RESID 38 (R): CA 55.524 55.524 55.697 -0.173 RESID 38 (R): CB 33.658 33.658 31.854 1.804 RESID 38 (R): H 8.166 8.166 8.105 0.061 RESID 39 (K): N 121.624 121.624 121.593 0.031 RESID 39 (K): HA 4.875 4.875 3.812 1.063 RESID 39 (K): C 177.594 177.594 176.144 1.450 RESID 39 (K): CA 55.876 55.876 54.851 1.025 RESID 39 (K): CB 33.873 33.873 33.329 0.544 RESID 39 (K): H 8.066 8.066 8.038 0.028 RESID 40 (T): N 109.499 109.499 114.674 -5.175 RESID 40 (T): HA 4.139 4.139 4.322 -0.183 RESID 40 (T): C 176.908 176.908 174.875 2.033 RESID 40 (T): CA 61.858 61.858 63.170 -1.312 RESID 40 (T): CB 69.194 69.194 69.182 0.012 RESID 40 (T): H 7.543 7.543 7.619 -0.076 RESID 41 (G): N 109.984 109.984 110.782 -0.798 RESID 41 (G): C 174.930 174.930 173.830 1.100 RESID 41 (G): CA 46.206 46.206 45.187 1.019 RESID 41 (G): H 9.139 9.139 8.720 0.419 RESID 42 (Q): N 113.478 113.478 116.785 -3.307 RESID 42 (Q): HA 4.401 4.401 4.367 0.034 RESID 42 (Q): C 175.969 175.969 174.800 1.169 RESID 42 (Q): CA 54.940 54.940 55.220 -0.280 RESID 42 (Q): CB 30.233 30.233 30.465 -0.232 RESID 42 (Q): H 7.683 7.683 8.195 -0.512 RESID 43 (A): N 125.988 125.988 126.280 -0.292 RESID 43 (A): HA 4.756 4.756 4.676 0.080 RESID 43 (A): CA 51.910 51.910 50.932 0.978 RESID 43 (A): CB 19.032 19.032 18.816 0.216 RESID 43 (A): H 8.037 8.037 8.214 -0.177 RESID 45 (G): C 172.874 172.874 172.679 0.195 RESID 45 (G): CA 46.173 46.173 45.333 0.841 RESID 45 (G): H 8.898 8.898 8.273 0.625 RESID 46 (F): N 120.026 120.026 119.226 0.800 RESID 46 (F): HA 3.640 3.640 4.691 -1.051 RESID 46 (F): C 173.430 173.430 173.790 -0.360 RESID 46 (F): CA 56.857 56.857 56.823 0.034 RESID 46 (F): CB 40.298 40.298 42.469 -2.171 RESID 46 (F): H 6.831 6.831 7.544 -0.713 RESID 47 (T): N 124.028 124.028 121.915 2.113 RESID 47 (T): HA 3.745 3.745 4.172 -0.427 RESID 47 (T): C 171.710 171.710 173.443 -1.733 RESID 47 (T): CA 61.398 61.398 62.057 -0.659 RESID 47 (T): CB 67.744 67.744 67.668 0.076 RESID 47 (T): H 6.703 6.703 7.291 -0.588 RESID 48 (Y): N 127.004 127.004 126.913 0.091 RESID 48 (Y): HA 4.079 4.079 4.493 -0.414 RESID 48 (Y): C 178.877 178.877 176.402 2.475 RESID 48 (Y): CA 57.975 57.975 59.805 -1.830 RESID 48 (Y): CB 41.924 41.924 39.272 2.652 RESID 48 (Y): H 7.958 7.958 7.941 0.017 RESID 49 (T): N 112.939 112.939 111.634 1.305 RESID 49 (T): HA 4.134 4.134 4.464 -0.330 RESID 49 (T): C 176.431 176.431 175.304 1.127 RESID 49 (T): CA 62.520 62.520 61.117 1.403 RESID 49 (T): CB 71.711 71.711 71.404 0.307 RESID 49 (T): H 9.604 9.604 8.495 1.109 RESID 50 (D): N 123.168 123.168 124.443 -1.275 RESID 50 (D): HA 4.220 4.220 4.351 -0.131 RESID 50 (D): C 178.458 178.458 177.297 1.161 RESID 50 (D): CA 57.728 57.728 58.047 -0.319 RESID 50 (D): CB 39.986 39.986 40.761 -0.776 RESID 50 (D): H 8.830 8.830 8.978 -0.148 RESID 51 (A): N 120.162 120.162 120.490 -0.328 RESID 51 (A): HA 4.155 4.155 4.108 0.047 RESID 51 (A): C 180.119 180.119 179.089 1.030 RESID 51 (A): CA 55.626 55.626 54.722 0.904 RESID 51 (A): CB 19.406 19.406 18.715 0.691 RESID 51 (A): H 8.043 8.043 8.401 -0.358 RESID 52 (N): N 117.588 117.588 115.651 1.937 RESID 52 (N): HA 4.661 4.661 4.726 -0.065 RESID 52 (N): C 179.386 179.386 177.896 1.490 RESID 52 (N): CA 55.377 55.377 55.300 0.077 RESID 52 (N): CB 40.692 40.692 38.921 1.771 RESID 52 (N): H 8.548 8.548 7.689 0.859 RESID 53 (K): N 121.697 121.697 120.768 0.929 RESID 53 (K): HA 3.723 3.723 4.114 -0.391 RESID 53 (K): C 177.884 177.884 177.312 0.572 RESID 53 (K): CA 59.869 59.869 58.404 1.465 RESID 53 (K): CB 32.737 32.737 32.145 0.592 RESID 53 (K): H 8.617 8.617 8.392 0.225 RESID 54 (N): N 113.128 113.128 116.855 -3.727 RESID 54 (N): HA 4.715 4.715 4.551 0.164 RESID 54 (N): C 176.487 176.487 175.106 1.381 RESID 54 (N): CA 53.587 53.587 54.151 -0.564 RESID 54 (N): CB 39.383 39.383 38.733 0.650 RESID 54 (N): H 8.155 8.155 7.733 0.422 RESID 55 (K): N 121.902 121.902 116.554 5.348 RESID 55 (K): HA 4.247 4.247 3.877 0.370 RESID 55 (K): C 178.095 178.095 176.284 1.811 RESID 55 (K): CA 58.631 58.631 56.799 1.832 RESID 55 (K): CB 30.548 30.548 29.847 0.701 RESID 55 (K): H 6.992 6.992 7.475 -0.483 RESID 56 (G): N 103.464 103.464 106.803 -3.339 RESID 56 (G): C 174.871 174.871 174.310 0.561 RESID 56 (G): CA 47.054 47.054 45.841 1.213 RESID 56 (G): H 7.814 7.814 8.303 -0.489 RESID 57 (I): N 111.554 111.554 113.955 -2.401 RESID 57 (I): HA 4.463 4.463 4.660 -0.197 RESID 57 (I): C 174.390 174.390 173.666 0.724 RESID 57 (I): CA 58.054 58.054 59.315 -1.261 RESID 57 (I): CB 41.305 41.305 40.344 0.961 RESID 57 (I): H 6.520 6.520 7.367 -0.847 RESID 58 (T): N 116.798 116.798 116.919 -0.121 RESID 58 (T): HA 4.123 4.123 4.221 -0.098 RESID 58 (T): C 175.074 175.074 173.853 1.221 RESID 58 (T): CA 62.197 62.197 62.300 -0.103 RESID 58 (T): CB 70.074 70.074 69.783 0.291 RESID 58 (T): H 8.234 8.234 8.091 0.143 RESID 59 (W): N 129.587 129.587 127.028 2.559 RESID 59 (W): HA 4.654 4.654 4.351 0.303 RESID 59 (W): C 174.014 174.014 175.671 -1.657 RESID 59 (W): CA 57.586 57.586 56.461 1.125 RESID 59 (W): CB 30.013 30.013 28.690 1.323 RESID 59 (W): H 8.719 8.719 8.237 0.482 RESID 60 (K): N 120.541 120.541 122.316 -1.775 RESID 60 (K): HA 4.267 4.267 4.729 -0.462 RESID 60 (K): C 174.984 174.984 176.967 -1.983 RESID 60 (K): CA 55.062 55.062 54.930 0.132 RESID 60 (K): CB 34.414 34.414 35.472 -1.058 RESID 60 (K): H 7.963 7.963 8.852 -0.889 RESID 61 (E): N 123.394 123.394 121.424 1.970 RESID 61 (E): HA 3.605 3.605 4.332 -0.727 RESID 61 (E): C 178.295 178.295 178.290 0.005 RESID 61 (E): CA 63.716 63.716 60.151 3.565 RESID 61 (E): CB 28.912 28.912 29.805 -0.893 RESID 61 (E): H 10.495 10.495 8.961 1.534 RESID 62 (E): N 114.897 114.897 117.726 -2.829 RESID 62 (E): HA 3.923 3.923 4.144 -0.221 RESID 62 (E): C 179.891 179.891 178.821 1.070 RESID 62 (E): CA 61.030 61.030 59.620 1.411 RESID 62 (E): CB 29.784 29.784 29.574 0.210 RESID 62 (E): H 9.539 9.539 8.508 1.031 RESID 63 (T): N 108.917 108.917 112.211 -3.294 RESID 63 (T): HA 4.334 4.334 4.159 0.175 RESID 63 (T): C 177.676 177.676 176.148 1.528 RESID 63 (T): CA 63.270 63.270 65.520 -2.251 RESID 63 (T): CB 69.394 69.394 68.256 1.138 RESID 63 (T): H 7.020 7.020 8.402 -1.382 RESID 64 (L): N 122.453 122.453 121.286 1.167 RESID 64 (L): HA 3.795 3.795 3.984 -0.189 RESID 64 (L): C 178.677 178.677 178.799 -0.122 RESID 64 (L): CA 58.403 58.403 57.201 1.202 RESID 64 (L): CB 42.505 42.505 41.674 0.831 RESID 64 (L): H 8.486 8.486 7.383 1.103 RESID 65 (M): N 118.821 118.821 118.547 0.274 RESID 65 (M): HA 3.612 3.612 3.915 -0.303 RESID 65 (M): C 177.829 177.829 178.434 -0.605 RESID 65 (M): CA 58.337 58.337 59.751 -1.414 RESID 65 (M): CB 32.070 32.070 32.113 -0.043 RESID 65 (M): H 8.201 8.201 7.379 0.822 RESID 66 (E): N 118.013 118.013 117.401 0.612 RESID 66 (E): HA 4.329 4.329 4.038 0.291 RESID 66 (E): C 177.843 177.843 178.850 -1.007 RESID 66 (E): CA 58.500 58.500 58.986 -0.486 RESID 66 (E): CB 31.176 31.176 29.261 1.915 RESID 66 (E): H 6.614 6.614 7.796 -1.182 RESID 67 (Y): N 121.476 121.476 119.527 1.949 RESID 67 (Y): HA 3.958 3.958 4.106 -0.148 RESID 67 (Y): C 177.174 177.174 177.272 -0.098 RESID 67 (Y): CA 60.431 60.431 60.330 0.101 RESID 67 (Y): CB 40.597 40.597 38.444 2.153 RESID 67 (Y): H 8.055 8.055 7.162 0.893 RESID 68 (L): N 111.349 111.349 118.196 -6.847 RESID 68 (L): HA 2.573 2.573 3.938 -1.365 RESID 68 (L): C 176.974 176.974 178.380 -1.406 RESID 68 (L): CA 55.952 55.952 56.784 -0.832 RESID 68 (L): CB 29.589 29.589 41.875 -12.286 RESID 68 (L): H 8.057 8.057 8.384 -0.327 RESID 69 (E): N 119.386 119.386 116.323 3.063 RESID 69 (E): HA 3.823 3.823 4.506 -0.683 RESID 69 (E): C 176.671 176.671 176.479 0.192 RESID 69 (E): CA 58.972 58.972 56.925 2.047 RESID 69 (E): CB 29.991 29.991 30.192 -0.201 RESID 69 (E): H 6.780 6.780 7.930 -1.150 RESID 70 (N): N 105.939 105.939 116.170 -10.231 RESID 70 (N): HA 4.335 4.335 4.901 -0.566 RESID 70 (N): CA 52.079 52.079 52.002 0.077 RESID 70 (N): CB 38.200 38.200 39.054 -0.854 RESID 70 (N): H 6.648 6.648 7.203 -0.555 RESID 71 (P): HA 5.411 5.411 3.315 2.096 RESID 71 (P): C 178.905 178.905 178.026 0.879 RESID 71 (P): CA 68.134 68.134 64.672 3.462 RESID 71 (P): CB 34.099 34.099 31.536 2.563 RESID 72 (K): N 115.879 115.879 117.690 -1.811 RESID 72 (K): HA 5.203 5.203 4.057 1.146 RESID 72 (K): C 178.668 178.668 178.428 0.240 RESID 72 (K): CA 59.533 59.533 59.534 -0.001 RESID 72 (K): CB 33.194 33.194 32.126 1.068 RESID 72 (K): H 9.396 9.396 8.270 1.126 RESID 73 (K): N 119.836 119.836 117.683 2.153 RESID 73 (K): HA 4.453 4.453 4.079 0.374 RESID 73 (K): C 179.369 179.369 178.595 0.774 RESID 73 (K): CA 58.516 58.516 58.673 -0.157 RESID 73 (K): CB 33.855 33.855 32.199 1.656 RESID 73 (K): H 7.781 7.781 7.987 -0.206 RESID 74 (Y): N 120.782 120.782 118.987 1.795 RESID 74 (Y): HA 4.732 4.732 4.348 0.384 RESID 74 (Y): C 176.660 176.660 175.992 0.668 RESID 74 (Y): CA 62.128 62.128 61.360 0.768 RESID 74 (Y): CB 40.920 40.920 39.863 1.057 RESID 74 (Y): H 8.096 8.096 7.748 0.348 RESID 75 (I): N 115.452 115.452 117.445 -1.993 RESID 75 (I): CA 60.018 60.018 58.891 1.127 RESID 75 (I): H 9.422 9.422 7.597 1.825 RESID 76 (P): HA 5.179 5.179 4.351 0.828 RESID 76 (P): C 179.422 179.422 177.393 2.029 RESID 76 (P): CA 64.964 64.964 65.112 -0.148 RESID 76 (P): CB 31.841 31.841 31.776 0.065 RESID 77 (G): N 111.897 111.897 111.515 0.382 RESID 77 (G): C 176.491 176.491 174.621 1.870 RESID 77 (G): CA 45.161 45.161 44.953 0.208 RESID 77 (G): H 9.324 9.324 8.484 0.840 RESID 78 (T): N 115.453 115.453 117.142 -1.689 RESID 78 (T): HA 5.253 5.253 4.349 0.904 RESID 78 (T): C 173.519 173.519 174.599 -1.080 RESID 78 (T): CA 62.269 62.269 62.856 -0.587 RESID 78 (T): CB 71.000 71.000 69.871 1.129 RESID 78 (T): H 8.977 8.977 7.890 1.087 RESID 79 (K): N 124.047 124.047 128.234 -4.187 RESID 79 (K): HA 4.906 4.906 4.427 0.479 RESID 79 (K): C 175.167 175.167 175.354 -0.187 RESID 79 (K): CA 55.692 55.692 55.759 -0.067 RESID 79 (K): CB 32.367 32.367 31.627 0.740 RESID 79 (K): H 8.233 8.233 8.686 -0.453 RESID 80 (M): N 123.146 123.146 123.538 -0.392 RESID 80 (M): HA 2.801 2.801 4.557 -1.756 RESID 80 (M): C 175.469 175.469 173.717 1.752 RESID 80 (M): CA 64.697 64.697 55.458 9.239 RESID 80 (M): CB 33.818 33.818 33.785 0.033 RESID 80 (M): H 9.208 9.208 8.019 1.189 RESID 81 (I): N 135.607 135.607 126.879 8.728 RESID 81 (I): HA 5.050 5.050 4.426 0.624 RESID 81 (I): C 175.576 175.576 174.536 1.040 RESID 81 (I): CA 61.361 61.361 61.676 -0.315 RESID 81 (I): CB 35.892 35.892 38.669 -2.777 RESID 81 (I): H 8.516 8.516 8.405 0.111 RESID 82 (F): N 126.603 126.603 128.968 -2.365 RESID 82 (F): HA 3.520 3.520 4.667 -1.147 RESID 82 (F): CA 59.849 59.849 58.264 1.585 RESID 82 (F): CB 44.420 44.420 40.235 4.185 RESID 82 (F): H 8.928 8.928 8.765 0.163 RESID 83 (A): CB 40.141 40.141 19.811 20.330 RESID 84 (G): N 100.443 100.443 109.401 -8.958 RESID 84 (G): C 172.206 172.206 173.899 -1.693 RESID 84 (G): CA 43.506 43.506 43.633 -0.127 RESID 84 (G): H 4.719 4.719 8.246 -3.527 RESID 85 (I): N 121.145 121.145 118.942 2.203 RESID 85 (I): HA 3.841 3.841 4.052 -0.211 RESID 85 (I): C 175.135 175.135 176.600 -1.465 RESID 85 (I): CA 59.341 59.341 60.565 -1.224 RESID 85 (I): CB 39.221 39.221 38.144 1.077 RESID 85 (I): H 7.972 7.972 8.467 -0.495 RESID 86 (K): N 127.686 127.686 124.631 3.055 RESID 86 (K): HA 3.935 3.935 4.398 -0.463 RESID 86 (K): C 178.878 178.878 176.789 2.089 RESID 86 (K): CA 58.742 58.742 56.290 2.452 RESID 86 (K): CB 32.805 32.805 33.835 -1.030 RESID 86 (K): H 8.407 8.407 8.612 -0.205 RESID 87 (K): N 120.624 120.624 120.445 0.179 RESID 87 (K): HA 4.125 4.125 4.508 -0.383 RESID 87 (K): CA 57.666 57.666 55.145 2.521 RESID 87 (K): H 8.192 8.192 8.210 -0.018 RESID 88 (K): N 129.496 129.496 123.299 6.197 RESID 88 (K): HA 3.470 3.470 4.054 -0.584 RESID 88 (K): C 178.422 178.422 178.218 0.204 RESID 88 (K): CA 60.893 60.893 60.483 0.409 RESID 88 (K): CB 32.773 32.773 32.125 0.648 RESID 88 (K): H 8.953 8.953 9.024 -0.071 RESID 89 (T): N 110.431 110.431 111.478 -1.047 RESID 89 (T): HA 3.886 3.886 4.125 -0.239 RESID 89 (T): C 176.160 176.160 176.849 -0.689 RESID 89 (T): CA 65.219 65.219 65.535 -0.316 RESID 89 (T): CB 68.202 68.202 67.851 0.351 RESID 89 (T): H 8.168 8.168 8.223 -0.055 RESID 90 (E): N 119.164 119.164 122.454 -3.290 RESID 90 (E): HA 3.942 3.942 4.005 -0.063 RESID 90 (E): C 178.756 178.756 178.838 -0.082 RESID 90 (E): CA 58.680 58.680 60.294 -1.614 RESID 90 (E): CB 30.317 30.317 29.386 0.931 RESID 90 (E): H 6.051 6.051 8.500 -2.449 RESID 91 (R): N 117.465 117.465 117.140 0.325 RESID 91 (R): HA 3.179 3.179 4.099 -0.920 RESID 91 (R): C 177.637 177.637 178.398 -0.761 RESID 91 (R): CA 61.720 61.720 59.203 2.517 RESID 91 (R): CB 31.311 31.311 29.912 1.399 RESID 91 (R): H 7.096 7.096 7.615 -0.519 RESID 92 (E): N 118.048 118.048 120.983 -2.935 RESID 92 (E): HA 3.533 3.533 4.077 -0.544 RESID 92 (E): C 180.174 180.174 178.395 1.779 RESID 92 (E): CA 59.783 59.783 59.804 -0.021 RESID 92 (E): CB 29.837 29.837 29.443 0.394 RESID 92 (E): H 8.252 8.252 8.637 -0.385 RESID 93 (D): N 123.093 123.093 120.027 3.066 RESID 93 (D): HA 4.454 4.454 4.486 -0.032 RESID 93 (D): C 177.791 177.791 178.939 -1.148 RESID 93 (D): CA 58.371 58.371 57.161 1.210 RESID 93 (D): CB 39.567 39.567 40.475 -0.908 RESID 93 (D): H 8.177 8.177 8.479 -0.302 RESID 94 (L): N 121.052 121.052 121.325 -0.273 RESID 94 (L): HA 3.772 3.772 4.235 -0.463 RESID 94 (L): C 178.413 178.413 178.612 -0.199 RESID 94 (L): CA 58.472 58.472 57.827 0.645 RESID 94 (L): CB 41.515 41.515 41.998 -0.483 RESID 94 (L): H 7.942 7.942 7.838 0.104 RESID 95 (I): N 119.807 119.807 119.466 0.341 RESID 95 (I): HA 3.070 3.070 3.815 -0.745 RESID 95 (I): C 176.377 176.377 177.504 -1.127 RESID 95 (I): CA 66.087 66.087 65.510 0.577 RESID 95 (I): CB 37.798 37.798 37.661 0.137 RESID 95 (I): H 8.388 8.388 8.385 0.003 RESID 96 (A): N 123.152 123.152 123.348 -0.196 RESID 96 (A): HA 3.891 3.891 3.918 -0.027 RESID 96 (A): C 180.944 180.944 179.035 1.909 RESID 96 (A): CA 55.411 55.411 55.269 0.142 RESID 96 (A): CB 17.600 17.600 18.158 -0.558 RESID 96 (A): H 7.768 7.768 8.323 -0.555 RESID 97 (Y): N 118.271 118.271 119.911 -1.640 RESID 97 (Y): HA 4.124 4.124 4.133 -0.009 RESID 97 (Y): C 176.502 176.502 177.340 -0.838 RESID 97 (Y): CA 62.043 62.043 61.291 0.751 RESID 97 (Y): CB 37.649 37.649 38.757 -1.108 RESID 97 (Y): H 7.909 7.909 7.918 -0.009 RESID 98 (L): N 119.198 119.198 120.232 -1.034 RESID 98 (L): HA 3.317 3.317 3.511 -0.194 RESID 98 (L): C 179.347 179.347 179.166 0.181 RESID 98 (L): CA 57.975 57.975 58.368 -0.393 RESID 98 (L): CB 42.100 42.100 41.706 0.394 RESID 98 (L): H 8.706 8.706 8.471 0.235 RESID 99 (K): N 124.160 124.160 118.262 5.898 RESID 99 (K): HA 2.469 2.469 3.524 -1.055 RESID 99 (K): C 177.135 177.135 177.767 -0.632 RESID 99 (K): CA 59.569 59.569 58.883 0.686 RESID 99 (K): CB 32.273 32.273 32.117 0.155 RESID 99 (K): H 8.801 8.801 7.838 0.963 RESID 100 (K): N 117.416 117.416 116.317 1.099 RESID 100 (K): HA 4.058 4.058 4.075 -0.017 RESID 100 (K): C 178.925 178.925 177.763 1.162 RESID 100 (K): CA 58.206 58.206 58.087 0.119 RESID 100 (K): CB 33.716 33.716 32.398 1.318 RESID 100 (K): H 6.728 6.728 7.330 -0.602 RESID 101 (A): N 119.942 119.942 120.622 -0.680 RESID 101 (A): HA 4.017 4.017 4.083 -0.066 RESID 101 (A): C 180.023 180.023 178.925 1.098 RESID 101 (A): CA 55.191 55.191 54.112 1.079 RESID 101 (A): CB 19.281 19.281 18.352 0.929 RESID 101 (A): H 8.600 8.600 7.832 0.768 RESID 102 (T): N 102.435 102.435 109.811 -7.376 RESID 102 (T): HA 4.580 4.580 4.288 0.292 RESID 102 (T): C 173.419 173.419 175.711 -2.292 RESID 102 (T): CA 62.434 62.434 64.092 -1.658 RESID 102 (T): CB 69.700 69.700 68.905 0.795 RESID 102 (T): H 7.874 7.874 8.171 -0.297 RESID 103 (N): N 119.206 119.206 117.011 2.195 RESID 103 (N): HA 4.922 4.922 4.805 0.117 RESID 103 (N): C 174.247 174.247 174.838 -0.591 RESID 103 (N): CA 53.053 53.053 53.681 -0.628 RESID 103 (N): CB 42.095 42.095 39.504 2.591 RESID 103 (N): H 7.110 7.110 8.375 -1.265 N HA C CA CB H RESID 3 (V): -0.499 -0.397 0.731 1.312 0.288 -0.140 RESID 4 (E): 0.795 -0.194 1.365 -0.875 0.938 -0.648 RESID 5 (K): 1.567 -0.250 1.874 1.176 1.020 -0.340 RESID 6 (G): -0.159 ----- -1.031 0.043 ----- -0.029 RESID 7 (K): 2.918 -0.263 0.029 0.995 0.451 0.620 RESID 8 (K): -2.537 -0.186 0.671 0.341 0.166 -0.544 RESID 9 (I): 1.057 -0.465 -1.222 0.234 0.066 -0.761 RESID 10 (F): -0.221 -0.979 1.815 2.049 0.198 0.748 RESID 11 (V): 4.224 0.462 1.313 1.602 1.195 0.519 RESID 12 (Q): 1.984 -0.116 1.216 2.102 0.469 0.238 RESID 13 (K): -5.400 -0.311 -0.213 -1.231 0.885 0.524 RESID 14 (C): -1.334 -0.260 2.181 -3.890 9.527 0.469 RESID 15 (A): 0.729 2.331 -0.956 1.117 3.192 0.410 RESID 16 (Q): 0.920 0.789 2.045 1.179 0.402 1.469 RESID 17 (C): -0.247 1.001 2.603 1.456 9.528 1.907 RESID 18 (X): -9879.770 ----- -9821.250 -9921.640 ----- -9987.300 RESID 19 (T): 1.493 1.538 1.287 -1.208 1.904 1.748 RESID 20 (V): -5.173 1.186 ----- -1.278 3.484 0.516 RESID 21 (E): ----- -0.335 2.593 4.084 -1.012 1.484 RESID 22 (K): 0.936 -0.060 1.184 0.709 -0.053 0.735 RESID 23 (G): 5.724 ----- 1.305 0.599 ----- 1.692 RESID 24 (G): 0.870 ----- 0.085 1.048 ----- 0.160 RESID 25 (K): -0.431 -0.160 5.148 1.845 -0.641 0.794 RESID 26 (H): 1.936 0.358 0.963 0.879 0.801 0.993 RESID 27 (K): 1.942 0.026 ----- -0.960 ----- -0.051 RESID 28 (T): ----- -1.020 -0.764 3.252 0.906 -1.046 RESID 29 (G): -4.293 ----- ----- -6.019 ----- -0.824 RESID 30 (P): ----- -0.943 2.613 -1.259 -3.406 ----- RESID 31 (N): 8.363 1.365 1.945 3.425 2.951 3.217 RESID 32 (L): 1.826 0.591 -0.757 1.264 4.096 1.189 RESID 33 (H): 1.552 ----- 1.637 4.924 ----- 0.403 RESID 34 (G): 1.774 ----- -0.278 0.448 ----- 0.389 RESID 35 (L): -3.153 -0.769 -0.085 0.537 2.384 -0.853 RESID 36 (F): -3.678 -0.780 1.322 0.647 0.435 0.310 RESID 37 (G): -0.332 ----- -0.357 0.577 ----- 0.591 RESID 38 (R): 2.055 0.400 0.408 -0.173 1.804 0.061 RESID 39 (K): 0.031 1.063 1.450 1.025 0.544 0.028 RESID 40 (T): -5.175 -0.183 2.033 -1.312 0.012 -0.076 RESID 41 (G): -0.798 ----- 1.100 1.019 ----- 0.419 RESID 42 (Q): -3.307 0.034 1.169 -0.280 -0.232 -0.512 RESID 43 (A): -0.292 0.080 ----- 0.978 0.216 -0.177 RESID 45 (G): ----- ----- 0.195 0.841 ----- 0.625 RESID 46 (F): 0.800 -1.051 -0.360 0.034 -2.171 -0.713 RESID 47 (T): 2.113 -0.427 -1.733 -0.659 0.076 -0.588 RESID 48 (Y): 0.091 -0.414 2.475 -1.830 2.652 0.017 RESID 49 (T): 1.305 -0.330 1.127 1.403 0.307 1.109 RESID 50 (D): -1.275 -0.131 1.161 -0.319 -0.776 -0.148 RESID 51 (A): -0.328 0.047 1.030 0.904 0.691 -0.358 RESID 52 (N): 1.937 -0.065 1.490 0.077 1.771 0.859 RESID 53 (K): 0.929 -0.391 0.572 1.465 0.592 0.225 RESID 54 (N): -3.727 0.164 1.381 -0.564 0.650 0.422 RESID 55 (K): 5.348 0.370 1.811 1.832 0.701 -0.483 RESID 56 (G): -3.339 ----- 0.561 1.213 ----- -0.489 RESID 57 (I): -2.401 -0.197 0.724 -1.261 0.961 -0.847 RESID 58 (T): -0.121 -0.098 1.221 -0.103 0.291 0.143 RESID 59 (W): 2.559 0.303 -1.657 1.125 1.323 0.482 RESID 60 (K): -1.775 -0.462 -1.983 0.132 -1.058 -0.889 RESID 61 (E): 1.970 -0.727 0.005 3.565 -0.893 1.534 RESID 62 (E): -2.829 -0.221 1.070 1.411 0.210 1.031 RESID 63 (T): -3.294 0.175 1.528 -2.251 1.138 -1.382 RESID 64 (L): 1.167 -0.189 -0.122 1.202 0.831 1.103 RESID 65 (M): 0.274 -0.303 -0.605 -1.414 -0.043 0.822 RESID 66 (E): 0.612 0.291 -1.007 -0.486 1.915 -1.182 RESID 67 (Y): 1.949 -0.148 -0.098 0.101 2.153 0.893 RESID 68 (L): -6.847 -1.365 -1.406 -0.832 -12.286 -0.327 RESID 69 (E): 3.063 -0.683 0.192 2.047 -0.201 -1.150 RESID 70 (N): -10.231 -0.566 ----- 0.077 -0.854 -0.555 RESID 71 (P): ----- 2.096 0.879 3.462 2.563 ----- RESID 72 (K): -1.811 1.146 0.240 -0.001 1.068 1.126 RESID 73 (K): 2.153 0.374 0.774 -0.157 1.656 -0.206 RESID 74 (Y): 1.795 0.384 0.668 0.768 1.057 0.348 RESID 75 (I): -1.993 ----- ----- 1.127 ----- 1.825 RESID 76 (P): ----- 0.828 2.029 -0.148 0.065 ----- RESID 77 (G): 0.382 ----- 1.870 0.208 ----- 0.840 RESID 78 (T): -1.689 0.904 -1.080 -0.587 1.129 1.087 RESID 79 (K): -4.187 0.479 -0.187 -0.067 0.740 -0.453 RESID 80 (M): -0.392 -1.756 1.752 9.239 0.033 1.189 RESID 81 (I): 8.728 0.624 1.040 -0.315 -2.777 0.111 RESID 82 (F): -2.365 -1.147 ----- 1.585 4.185 0.163 RESID 83 (A): ----- ----- ----- ----- 20.330 ----- RESID 84 (G): -8.958 ----- -1.693 -0.127 ----- -3.527 RESID 85 (I): 2.203 -0.211 -1.465 -1.224 1.077 -0.495 RESID 86 (K): 3.055 -0.463 2.089 2.452 -1.030 -0.205 RESID 87 (K): 0.179 -0.383 ----- 2.521 ----- -0.018 RESID 88 (K): 6.197 -0.584 0.204 0.409 0.648 -0.071 RESID 89 (T): -1.047 -0.239 -0.689 -0.316 0.351 -0.055 RESID 90 (E): -3.290 -0.063 -0.082 -1.614 0.931 -2.449 RESID 91 (R): 0.325 -0.920 -0.761 2.517 1.399 -0.519 RESID 92 (E): -2.935 -0.544 1.779 -0.021 0.394 -0.385 RESID 93 (D): 3.066 -0.032 -1.148 1.210 -0.908 -0.302 RESID 94 (L): -0.273 -0.463 -0.199 0.645 -0.483 0.104 RESID 95 (I): 0.341 -0.745 -1.127 0.577 0.137 0.003 RESID 96 (A): -0.196 -0.027 1.909 0.142 -0.558 -0.555 RESID 97 (Y): -1.640 -0.009 -0.838 0.751 -1.108 -0.009 RESID 98 (L): -1.034 -0.194 0.181 -0.393 0.394 0.235 RESID 99 (K): 5.898 -1.055 -0.632 0.686 0.155 0.963 RESID 100 (K): 1.099 -0.017 1.162 0.119 1.318 -0.602 RESID 101 (A): -0.680 -0.066 1.098 1.079 0.929 0.768 RESID 102 (T): -7.376 0.292 -2.292 -1.658 0.795 -0.297 RESID 103 (N): 2.195 0.117 -0.591 -0.628 2.591 -1.265 DATA CS_STAT_INFO N RMS: 1019.025 ppm Count: 94 Average Difference: 105.156 +/- 1019.020 ppm DATA CS_STAT_INFO HA RMS: 0.689 ppm Count: 108 Average Difference: 0.078 +/- 0.688 ppm DATA CS_STAT_INFO C RMS: 1023.937 ppm Count: 92 Average Difference: 106.217 +/- 1023.994 ppm DATA CS_STAT_INFO CA RMS: 992.166 ppm Count: 100 Average Difference: 98.700 +/- 992.218 ppm DATA CS_STAT_INFO CB RMS: 3.283 ppm Count: 85 Average Difference: -0.910 +/- 3.173 ppm DATA CS_STAT_INFO HN RMS: 1014.057 ppm Count: 97 Average Difference: 102.812 +/- 1014.073 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 120.419 4.908 RESID 2 (D): HA 4.746 4.746 5.078 -0.332 RESID 2 (D): C 176.061 176.061 175.535 0.526 RESID 2 (D): CA 53.144 53.144 53.803 -0.659 RESID 2 (D): CB 42.761 42.761 42.709 0.052 RESID 2 (D): H 9.430 9.430 7.777 1.653 RESID 3 (V): N 124.442 124.442 125.000 -0.558 RESID 3 (V): HA 3.447 3.447 3.848 -0.401 RESID 3 (V): C 177.705 177.705 176.950 0.755 RESID 3 (V): CA 66.460 66.460 65.558 0.902 RESID 3 (V): CB 32.669 32.669 32.445 0.224 RESID 3 (V): H 8.549 8.549 8.653 -0.104 RESID 4 (E): N 120.767 120.767 120.737 0.030 RESID 4 (E): HA 4.008 4.008 4.173 -0.165 RESID 4 (E): C 180.435 180.435 178.309 2.126 RESID 4 (E): CA 59.058 59.058 59.923 -0.866 RESID 4 (E): CB 29.700 29.700 28.944 0.756 RESID 4 (E): H 8.068 8.068 8.541 -0.473 RESID 5 (K): N 121.422 121.422 119.812 1.610 RESID 5 (K): HA 3.856 3.856 4.166 -0.310 RESID 5 (K): C 180.659 180.659 178.782 1.877 RESID 5 (K): CA 59.831 59.831 58.572 1.260 RESID 5 (K): CB 33.106 33.106 31.770 1.336 RESID 5 (K): H 8.022 8.022 8.293 -0.271 RESID 6 (G): N 107.678 107.678 108.340 -0.662 RESID 6 (G): C 174.426 174.426 175.535 -1.109 RESID 6 (G): CA 46.997 46.997 47.093 -0.096 RESID 6 (G): H 8.587 8.587 8.675 -0.088 RESID 7 (K): N 124.439 124.439 121.501 2.938 RESID 7 (K): HA 2.232 2.232 2.606 -0.374 RESID 7 (K): C 177.774 177.774 177.744 0.030 RESID 7 (K): CA 59.470 59.470 58.549 0.921 RESID 7 (K): CB 32.288 32.288 31.905 0.383 RESID 7 (K): H 7.978 7.978 7.521 0.457 RESID 8 (K): N 117.447 117.447 119.997 -2.550 RESID 8 (K): HA 3.850 3.850 4.035 -0.185 RESID 8 (K): C 179.607 179.607 178.939 0.668 RESID 8 (K): CA 59.706 59.706 59.370 0.336 RESID 8 (K): CB 32.498 32.498 32.340 0.158 RESID 8 (K): H 6.903 6.903 7.320 -0.417 RESID 9 (I): N 119.415 119.415 118.394 1.021 RESID 9 (I): HA 3.480 3.480 3.916 -0.436 RESID 9 (I): C 177.247 177.247 178.391 -1.144 RESID 9 (I): CA 64.988 64.988 64.661 0.327 RESID 9 (I): CB 37.682 37.682 37.633 0.049 RESID 9 (I): H 7.492 7.492 8.240 -0.748 RESID 10 (F): N 121.305 121.305 121.679 -0.374 RESID 10 (F): HA 3.416 3.416 4.369 -0.953 RESID 10 (F): C 178.987 178.987 177.107 1.880 RESID 10 (F): CA 63.111 63.111 61.069 2.042 RESID 10 (F): CB 39.903 39.903 39.576 0.327 RESID 10 (F): H 8.371 8.371 7.619 0.752 RESID 11 (V): N 121.877 121.877 117.492 4.385 RESID 11 (V): HA 3.818 3.818 3.298 0.520 RESID 11 (V): C 177.919 177.919 176.667 1.252 RESID 11 (V): CA 66.838 66.838 65.252 1.586 RESID 11 (V): CB 32.371 32.371 31.157 1.214 RESID 11 (V): H 8.840 8.840 8.278 0.562 RESID 12 (Q): N 117.713 117.713 115.877 1.836 RESID 12 (Q): HA 4.107 4.107 4.220 -0.113 RESID 12 (Q): C 178.518 178.518 177.164 1.354 RESID 12 (Q): CA 58.951 58.951 56.835 2.116 RESID 12 (Q): CB 29.917 29.917 29.200 0.717 RESID 12 (Q): H 7.801 7.801 7.574 0.227 RESID 13 (K): N 112.840 112.840 119.290 -6.450 RESID 13 (K): HA 4.286 4.286 4.600 -0.314 RESID 13 (K): C 176.952 176.952 177.043 -0.091 RESID 13 (K): CA 56.950 56.950 58.530 -1.580 RESID 13 (K): CB 35.089 35.089 34.097 0.992 RESID 13 (K): H 8.435 8.435 7.815 0.620 RESID 14 (C): N 115.465 115.465 117.099 -1.634 RESID 14 (C): HA 4.420 4.420 4.663 -0.243 RESID 14 (C): C 178.611 178.611 176.464 2.147 RESID 14 (C): CA 55.043 55.043 59.012 -3.969 RESID 14 (C): CB 37.820 37.820 28.419 9.401 RESID 14 (C): H 8.059 8.059 7.544 0.515 RESID 15 (A): N 123.801 123.801 123.480 0.321 RESID 15 (A): HA 5.926 5.926 3.561 2.365 RESID 15 (A): C 178.892 178.892 179.185 -0.293 RESID 15 (A): CA 55.549 55.549 54.632 0.917 RESID 15 (A): CB 20.741 20.741 17.407 3.334 RESID 15 (A): H 8.081 8.081 7.808 0.273 RESID 16 (Q): N 117.766 117.766 116.626 1.140 RESID 16 (Q): HA 4.677 4.677 3.856 0.821 RESID 16 (Q): C 178.004 178.004 176.758 1.246 RESID 16 (Q): CA 59.499 59.499 58.695 0.804 RESID 16 (Q): CB 29.153 29.153 28.739 0.414 RESID 16 (Q): H 9.882 9.882 8.400 1.482 RESID 17 (C): N 114.749 114.749 114.792 -0.043 RESID 17 (C): HA 5.968 5.968 4.918 1.050 RESID 17 (C): C 175.926 175.926 173.137 2.789 RESID 17 (C): CA 58.348 58.348 56.783 1.565 RESID 17 (C): CB 36.453 36.453 27.018 9.434 RESID 17 (C): H 9.567 9.567 7.824 1.743 RESID 18 (X): N 119.043 119.043 9998.370 -9879.330 RESID 18 (X): C 177.337 177.337 9997.950 -9820.610 RESID 18 (X): CA 77.285 77.285 9999.060 -9921.770 RESID 18 (X): H 10.857 10.857 9998.120 -9987.260 RESID 19 (T): N 114.199 114.199 111.653 2.546 RESID 19 (T): HA 6.203 6.203 4.583 1.620 RESID 19 (T): C 176.450 176.450 175.112 1.338 RESID 19 (T): CA 61.172 61.172 61.936 -0.764 RESID 19 (T): CB 73.084 73.084 70.885 2.200 RESID 19 (T): H 10.573 10.573 8.657 1.916 RESID 20 (V): N 112.153 112.153 116.706 -4.553 RESID 20 (V): HA 4.974 4.974 3.799 1.175 RESID 20 (V): CA 62.595 62.595 63.956 -1.361 RESID 20 (V): CB 33.146 33.146 29.868 3.278 RESID 20 (V): H 8.850 8.850 8.123 0.727 RESID 21 (E): HA 4.623 4.623 4.779 -0.156 RESID 21 (E): C 178.385 178.385 176.172 2.213 RESID 21 (E): CA 57.443 57.443 53.228 4.215 RESID 21 (E): CB 30.716 30.716 31.887 -1.171 RESID 21 (E): H 9.468 9.468 7.935 1.533 RESID 22 (K): N 127.291 127.291 125.780 1.511 RESID 22 (K): HA 3.362 3.362 3.568 -0.206 RESID 22 (K): C 178.455 178.455 177.018 1.437 RESID 22 (K): CA 58.772 58.772 57.847 0.925 RESID 22 (K): CB 31.922 31.922 31.887 0.035 RESID 22 (K): H 9.046 9.046 8.492 0.554 RESID 23 (G): N 118.212 118.212 111.021 7.191 RESID 23 (G): C 175.300 175.300 174.579 0.721 RESID 23 (G): CA 45.495 45.495 45.206 0.289 RESID 23 (G): H 9.382 9.382 7.905 1.477 RESID 24 (G): N 108.270 108.270 108.624 -0.354 RESID 24 (G): C 173.098 173.098 173.104 -0.006 RESID 24 (G): CA 45.296 45.296 44.986 0.310 RESID 24 (G): H 8.248 8.248 8.057 0.191 RESID 25 (K): N 119.305 119.305 120.044 -0.739 RESID 25 (K): HA 4.226 4.226 4.547 -0.321 RESID 25 (K): C 179.741 179.741 174.984 4.757 RESID 25 (K): CA 56.405 56.405 54.733 1.672 RESID 25 (K): CB 34.069 34.069 34.351 -0.282 RESID 25 (K): H 8.771 8.771 8.091 0.679 RESID 26 (H): N 122.542 122.542 120.493 2.049 RESID 26 (H): HA 5.015 5.015 4.606 0.409 RESID 26 (H): C 176.472 176.472 174.669 1.803 RESID 26 (H): CA 56.321 56.321 56.023 0.298 RESID 26 (H): CB 31.291 31.291 30.172 1.119 RESID 26 (H): H 8.819 8.819 8.567 0.252 RESID 27 (K): N 126.438 126.438 126.674 -0.236 RESID 27 (K): HA 4.640 4.640 4.481 0.159 RESID 27 (K): CA 55.438 55.438 55.429 0.009 RESID 27 (K): H 8.140 8.140 8.077 0.063 RESID 28 (T): HA 3.037 3.037 4.009 -0.972 RESID 28 (T): C 172.334 172.334 172.918 -0.584 RESID 28 (T): CA 66.405 66.405 63.124 3.281 RESID 28 (T): CB 69.165 69.165 68.075 1.090 RESID 28 (T): H 7.895 7.895 9.058 -1.163 RESID 29 (G): N 100.174 100.174 104.863 -4.689 RESID 29 (G): CA 37.770 37.770 43.728 -5.958 RESID 29 (G): H 6.934 6.934 7.781 -0.847 RESID 30 (P): HA 3.711 3.711 4.597 -0.886 RESID 30 (P): C 178.203 178.203 176.058 2.145 RESID 30 (P): CA 60.233 60.233 61.650 -1.417 RESID 30 (P): CB 29.826 29.826 32.513 -2.687 RESID 31 (N): N 127.641 127.641 120.646 6.995 RESID 31 (N): HA 5.911 5.911 4.491 1.420 RESID 31 (N): C 177.382 177.382 175.376 2.006 RESID 31 (N): CA 56.396 56.396 53.388 3.008 RESID 31 (N): CB 41.700 41.700 38.705 2.995 RESID 31 (N): H 11.549 11.549 8.573 2.976 RESID 32 (L): N 122.593 122.593 120.189 2.404 RESID 32 (L): HA 4.966 4.966 4.365 0.601 RESID 32 (L): C 175.707 175.707 176.295 -0.588 RESID 32 (L): CA 54.644 54.644 53.125 1.519 RESID 32 (L): CB 44.788 44.788 40.946 3.842 RESID 32 (L): H 9.534 9.534 8.520 1.014 RESID 33 (H): N 120.713 120.713 119.078 1.635 RESID 33 (H): C 178.262 178.262 176.595 1.667 RESID 33 (H): CA 61.802 61.802 56.438 5.364 RESID 33 (H): H 8.070 8.070 7.556 0.514 RESID 34 (G): N 115.406 115.406 113.622 1.784 RESID 34 (G): C 174.580 174.580 174.791 -0.211 RESID 34 (G): CA 46.358 46.358 45.990 0.368 RESID 34 (G): H 8.969 8.969 8.537 0.432 RESID 35 (L): N 117.613 117.613 120.705 -3.092 RESID 35 (L): HA 3.593 3.593 4.332 -0.739 RESID 35 (L): C 177.238 177.238 177.360 -0.122 RESID 35 (L): CA 58.403 58.403 57.650 0.753 RESID 35 (L): CB 44.635 44.635 42.240 2.395 RESID 35 (L): H 7.114 7.114 7.741 -0.627 RESID 36 (F): N 112.666 112.666 116.191 -3.525 RESID 36 (F): HA 3.751 3.751 4.469 -0.718 RESID 36 (F): C 177.954 177.954 176.672 1.282 RESID 36 (F): CA 60.461 60.461 59.926 0.534 RESID 36 (F): CB 37.505 37.505 37.076 0.429 RESID 36 (F): H 8.604 8.604 8.240 0.364 RESID 37 (G): N 111.885 111.885 112.491 -0.606 RESID 37 (G): C 173.567 173.567 173.981 -0.414 RESID 37 (G): CA 45.263 45.263 44.746 0.517 RESID 37 (G): H 9.282 9.282 8.913 0.369 RESID 38 (R): N 124.259 124.259 122.214 2.045 RESID 38 (R): HA 4.618 4.618 4.351 0.267 RESID 38 (R): C 175.127 175.127 175.448 -0.321 RESID 38 (R): CA 55.524 55.524 55.439 0.085 RESID 38 (R): CB 33.658 33.658 31.417 2.241 RESID 38 (R): H 8.166 8.166 8.294 -0.128 RESID 39 (K): N 121.624 121.624 121.746 -0.122 RESID 39 (K): HA 4.875 4.875 3.686 1.189 RESID 39 (K): C 177.594 177.594 176.314 1.280 RESID 39 (K): CA 55.876 55.876 55.907 -0.031 RESID 39 (K): CB 33.873 33.873 32.983 0.890 RESID 39 (K): H 8.066 8.066 8.176 -0.110 RESID 40 (T): N 109.499 109.499 111.946 -2.447 RESID 40 (T): HA 4.139 4.139 4.108 0.031 RESID 40 (T): C 176.908 176.908 175.210 1.698 RESID 40 (T): CA 61.858 61.858 63.142 -1.284 RESID 40 (T): CB 69.194 69.194 69.152 0.042 RESID 40 (T): H 7.543 7.543 7.753 -0.210 RESID 41 (G): N 109.984 109.984 111.112 -1.128 RESID 41 (G): C 174.930 174.930 174.067 0.863 RESID 41 (G): CA 46.206 46.206 45.274 0.932 RESID 41 (G): H 9.139 9.139 8.872 0.267 RESID 42 (Q): N 113.478 113.478 117.509 -4.031 RESID 42 (Q): HA 4.401 4.401 4.393 0.008 RESID 42 (Q): C 175.969 175.969 175.776 0.193 RESID 42 (Q): CA 54.940 54.940 55.453 -0.513 RESID 42 (Q): CB 30.233 30.233 30.753 -0.520 RESID 42 (Q): H 7.683 7.683 8.498 -0.815 RESID 43 (A): N 125.988 125.988 125.419 0.569 RESID 43 (A): HA 4.756 4.756 4.604 0.152 RESID 43 (A): CA 51.910 51.910 50.762 1.148 RESID 43 (A): CB 19.032 19.032 18.860 0.172 RESID 43 (A): H 8.037 8.037 8.241 -0.204 RESID 45 (G): C 172.874 172.874 172.691 0.183 RESID 45 (G): CA 46.173 46.173 44.938 1.236 RESID 45 (G): H 8.898 8.898 8.215 0.683 RESID 46 (F): N 120.026 120.026 122.967 -2.941 RESID 46 (F): HA 3.640 3.640 4.459 -0.819 RESID 46 (F): C 173.430 173.430 175.535 -2.105 RESID 46 (F): CA 56.857 56.857 56.873 -0.016 RESID 46 (F): CB 40.298 40.298 40.558 -0.260 RESID 46 (F): H 6.831 6.831 8.016 -1.185 RESID 47 (T): N 124.028 124.028 122.124 1.904 RESID 47 (T): HA 3.745 3.745 4.062 -0.317 RESID 47 (T): C 171.710 171.710 174.149 -2.439 RESID 47 (T): CA 61.398 61.398 62.007 -0.609 RESID 47 (T): CB 67.744 67.744 67.593 0.151 RESID 47 (T): H 6.703 6.703 7.018 -0.315 RESID 48 (Y): N 127.004 127.004 127.206 -0.202 RESID 48 (Y): HA 4.079 4.079 4.496 -0.417 RESID 48 (Y): C 178.877 178.877 176.699 2.178 RESID 48 (Y): CA 57.975 57.975 59.307 -1.333 RESID 48 (Y): CB 41.924 41.924 39.177 2.747 RESID 48 (Y): H 7.958 7.958 7.852 0.106 RESID 49 (T): N 112.939 112.939 111.987 0.952 RESID 49 (T): HA 4.134 4.134 4.462 -0.328 RESID 49 (T): C 176.431 176.431 175.044 1.387 RESID 49 (T): CA 62.520 62.520 61.069 1.451 RESID 49 (T): CB 71.711 71.711 71.635 0.076 RESID 49 (T): H 9.604 9.604 8.548 1.056 RESID 50 (D): N 123.168 123.168 123.149 0.019 RESID 50 (D): HA 4.220 4.220 4.287 -0.067 RESID 50 (D): C 178.458 178.458 177.473 0.985 RESID 50 (D): CA 57.728 57.728 58.099 -0.371 RESID 50 (D): CB 39.986 39.986 40.889 -0.903 RESID 50 (D): H 8.830 8.830 8.956 -0.126 RESID 51 (A): N 120.162 120.162 120.324 -0.162 RESID 51 (A): HA 4.155 4.155 4.106 0.049 RESID 51 (A): C 180.119 180.119 179.054 1.065 RESID 51 (A): CA 55.626 55.626 54.743 0.882 RESID 51 (A): CB 19.406 19.406 18.715 0.692 RESID 51 (A): H 8.043 8.043 8.423 -0.380 RESID 52 (N): N 117.588 117.588 115.450 2.138 RESID 52 (N): HA 4.661 4.661 4.674 -0.013 RESID 52 (N): C 179.386 179.386 177.810 1.576 RESID 52 (N): CA 55.377 55.377 55.091 0.286 RESID 52 (N): CB 40.692 40.692 38.780 1.912 RESID 52 (N): H 8.548 8.548 7.664 0.884 RESID 53 (K): N 121.697 121.697 120.583 1.114 RESID 53 (K): HA 3.723 3.723 4.144 -0.421 RESID 53 (K): C 177.884 177.884 177.881 0.003 RESID 53 (K): CA 59.869 59.869 58.511 1.358 RESID 53 (K): CB 32.737 32.737 32.214 0.523 RESID 53 (K): H 8.617 8.617 8.339 0.278 RESID 54 (N): N 113.128 113.128 117.658 -4.530 RESID 54 (N): HA 4.715 4.715 4.521 0.194 RESID 54 (N): C 176.487 176.487 175.265 1.222 RESID 54 (N): CA 53.587 53.587 54.189 -0.602 RESID 54 (N): CB 39.383 39.383 38.541 0.842 RESID 54 (N): H 8.155 8.155 7.948 0.207 RESID 55 (K): N 121.902 121.902 117.752 4.150 RESID 55 (K): HA 4.247 4.247 3.835 0.412 RESID 55 (K): C 178.095 178.095 177.038 1.057 RESID 55 (K): CA 58.631 58.631 57.011 1.620 RESID 55 (K): CB 30.548 30.548 29.974 0.574 RESID 55 (K): H 6.992 6.992 7.399 -0.407 RESID 56 (G): N 103.464 103.464 107.193 -3.729 RESID 56 (G): C 174.871 174.871 173.881 0.990 RESID 56 (G): CA 47.054 47.054 46.039 1.015 RESID 56 (G): H 7.814 7.814 8.290 -0.476 RESID 57 (I): N 111.554 111.554 114.066 -2.512 RESID 57 (I): HA 4.463 4.463 4.455 0.008 RESID 57 (I): C 174.390 174.390 173.595 0.795 RESID 57 (I): CA 58.054 58.054 58.625 -0.571 RESID 57 (I): CB 41.305 41.305 40.792 0.513 RESID 57 (I): H 6.520 6.520 7.251 -0.731 RESID 58 (T): N 116.798 116.798 115.934 0.864 RESID 58 (T): HA 4.123 4.123 4.242 -0.119 RESID 58 (T): C 175.074 175.074 174.435 0.639 RESID 58 (T): CA 62.197 62.197 61.779 0.417 RESID 58 (T): CB 70.074 70.074 70.432 -0.358 RESID 58 (T): H 8.234 8.234 8.183 0.051 RESID 59 (W): N 129.587 129.587 127.255 2.332 RESID 59 (W): HA 4.654 4.654 4.524 0.130 RESID 59 (W): C 174.014 174.014 175.931 -1.917 RESID 59 (W): CA 57.586 57.586 56.416 1.170 RESID 59 (W): CB 30.013 30.013 28.628 1.385 RESID 59 (W): H 8.719 8.719 8.160 0.559 RESID 60 (K): N 120.541 120.541 121.957 -1.416 RESID 60 (K): HA 4.267 4.267 4.674 -0.407 RESID 60 (K): C 174.984 174.984 176.845 -1.861 RESID 60 (K): CA 55.062 55.062 55.128 -0.066 RESID 60 (K): CB 34.414 34.414 35.477 -1.063 RESID 60 (K): H 7.963 7.963 8.751 -0.788 RESID 61 (E): N 123.394 123.394 121.258 2.136 RESID 61 (E): HA 3.605 3.605 4.275 -0.670 RESID 61 (E): C 178.295 178.295 178.112 0.183 RESID 61 (E): CA 63.716 63.716 60.445 3.271 RESID 61 (E): CB 28.912 28.912 29.634 -0.722 RESID 61 (E): H 10.495 10.495 8.989 1.506 RESID 62 (E): N 114.897 114.897 117.225 -2.328 RESID 62 (E): HA 3.923 3.923 4.176 -0.253 RESID 62 (E): C 179.891 179.891 178.755 1.136 RESID 62 (E): CA 61.030 61.030 59.464 1.566 RESID 62 (E): CB 29.784 29.784 28.747 1.036 RESID 62 (E): H 9.539 9.539 8.618 0.921 RESID 63 (T): N 108.917 108.917 111.642 -2.725 RESID 63 (T): HA 4.334 4.334 4.264 0.070 RESID 63 (T): C 177.676 177.676 176.382 1.294 RESID 63 (T): CA 63.270 63.270 64.899 -1.629 RESID 63 (T): CB 69.394 69.394 68.677 0.717 RESID 63 (T): H 7.020 7.020 8.079 -1.059 RESID 64 (L): N 122.453 122.453 121.701 0.752 RESID 64 (L): HA 3.795 3.795 3.994 -0.199 RESID 64 (L): C 178.677 178.677 178.700 -0.023 RESID 64 (L): CA 58.403 58.403 57.122 1.281 RESID 64 (L): CB 42.505 42.505 41.821 0.684 RESID 64 (L): H 8.486 8.486 7.458 1.028 RESID 65 (M): N 118.821 118.821 119.154 -0.333 RESID 65 (M): HA 3.612 3.612 3.916 -0.304 RESID 65 (M): C 177.829 177.829 178.371 -0.542 RESID 65 (M): CA 58.337 58.337 60.022 -1.685 RESID 65 (M): CB 32.070 32.070 32.222 -0.152 RESID 65 (M): H 8.201 8.201 7.601 0.600 RESID 66 (E): N 118.013 118.013 117.918 0.095 RESID 66 (E): HA 4.329 4.329 3.978 0.351 RESID 66 (E): C 177.843 177.843 178.950 -1.107 RESID 66 (E): CA 58.500 58.500 59.200 -0.700 RESID 66 (E): CB 31.176 31.176 29.262 1.914 RESID 66 (E): H 6.614 6.614 7.715 -1.101 RESID 67 (Y): N 121.476 121.476 119.129 2.347 RESID 67 (Y): HA 3.958 3.958 4.268 -0.310 RESID 67 (Y): C 177.174 177.174 176.840 0.334 RESID 67 (Y): CA 60.431 60.431 60.410 0.021 RESID 67 (Y): CB 40.597 40.597 38.588 2.009 RESID 67 (Y): H 8.055 8.055 7.158 0.897 RESID 68 (L): N 111.349 111.349 116.617 -5.268 RESID 68 (L): HA 2.573 2.573 4.012 -1.439 RESID 68 (L): C 176.974 176.974 177.819 -0.845 RESID 68 (L): CA 55.952 55.952 56.410 -0.458 RESID 68 (L): CB 29.589 29.589 42.508 -12.919 RESID 68 (L): H 8.057 8.057 8.143 -0.086 RESID 69 (E): N 119.386 119.386 114.927 4.459 RESID 69 (E): HA 3.823 3.823 4.356 -0.533 RESID 69 (E): C 176.671 176.671 176.586 0.085 RESID 69 (E): CA 58.972 58.972 56.686 2.286 RESID 69 (E): CB 29.991 29.991 30.392 -0.401 RESID 69 (E): H 6.780 6.780 8.018 -1.238 RESID 70 (N): N 105.939 105.939 116.095 -10.156 RESID 70 (N): HA 4.335 4.335 4.868 -0.533 RESID 70 (N): CA 52.079 52.079 52.168 -0.089 RESID 70 (N): CB 38.200 38.200 39.517 -1.317 RESID 70 (N): H 6.648 6.648 7.233 -0.585 RESID 71 (P): HA 5.411 5.411 3.618 1.793 RESID 71 (P): C 178.905 178.905 178.048 0.857 RESID 71 (P): CA 68.134 68.134 64.378 3.756 RESID 71 (P): CB 34.099 34.099 31.624 2.475 RESID 72 (K): N 115.879 115.879 119.673 -3.794 RESID 72 (K): HA 5.203 5.203 3.984 1.219 RESID 72 (K): C 178.668 178.668 177.851 0.817 RESID 72 (K): CA 59.533 59.533 59.718 -0.185 RESID 72 (K): CB 33.194 33.194 31.884 1.310 RESID 72 (K): H 9.396 9.396 8.468 0.928 RESID 73 (K): N 119.836 119.836 116.646 3.190 RESID 73 (K): HA 4.453 4.453 4.121 0.332 RESID 73 (K): C 179.369 179.369 178.625 0.744 RESID 73 (K): CA 58.516 58.516 58.239 0.277 RESID 73 (K): CB 33.855 33.855 31.371 2.484 RESID 73 (K): H 7.781 7.781 7.882 -0.101 RESID 74 (Y): N 120.782 120.782 120.081 0.701 RESID 74 (Y): HA 4.732 4.732 4.321 0.411 RESID 74 (Y): C 176.660 176.660 176.117 0.543 RESID 74 (Y): CA 62.128 62.128 61.226 0.902 RESID 74 (Y): CB 40.920 40.920 40.017 0.902 RESID 74 (Y): H 8.096 8.096 7.418 0.678 RESID 75 (I): N 115.452 115.452 117.038 -1.586 RESID 75 (I): CA 60.018 60.018 58.896 1.122 RESID 75 (I): H 9.422 9.422 7.621 1.801 RESID 76 (P): HA 5.179 5.179 4.382 0.797 RESID 76 (P): C 179.422 179.422 177.396 2.026 RESID 76 (P): CA 64.964 64.964 65.056 -0.092 RESID 76 (P): CB 31.841 31.841 31.782 0.059 RESID 77 (G): N 111.897 111.897 111.591 0.306 RESID 77 (G): C 176.491 176.491 174.839 1.652 RESID 77 (G): CA 45.161 45.161 44.869 0.292 RESID 77 (G): H 9.324 9.324 8.546 0.778 RESID 78 (T): N 115.453 115.453 117.467 -2.014 RESID 78 (T): HA 5.253 5.253 4.310 0.943 RESID 78 (T): C 173.519 173.519 174.864 -1.345 RESID 78 (T): CA 62.269 62.269 62.044 0.226 RESID 78 (T): CB 71.000 71.000 70.058 0.942 RESID 78 (T): H 8.977 8.977 7.877 1.100 RESID 79 (K): N 124.047 124.047 129.002 -4.955 RESID 79 (K): HA 4.906 4.906 4.428 0.478 RESID 79 (K): C 175.167 175.167 175.383 -0.216 RESID 79 (K): CA 55.692 55.692 55.916 -0.223 RESID 79 (K): CB 32.367 32.367 31.700 0.667 RESID 79 (K): H 8.233 8.233 8.863 -0.630 RESID 80 (M): N 123.146 123.146 123.035 0.111 RESID 80 (M): HA 2.801 2.801 4.646 -1.845 RESID 80 (M): C 175.469 175.469 173.774 1.695 RESID 80 (M): CA 64.697 64.697 55.649 9.048 RESID 80 (M): CB 33.818 33.818 34.193 -0.375 RESID 80 (M): H 9.208 9.208 7.920 1.288 RESID 81 (I): N 135.607 135.607 126.981 8.626 RESID 81 (I): HA 5.050 5.050 4.421 0.629 RESID 81 (I): C 175.576 175.576 174.758 0.818 RESID 81 (I): CA 61.361 61.361 61.726 -0.365 RESID 81 (I): CB 35.892 35.892 38.335 -2.443 RESID 81 (I): H 8.516 8.516 8.413 0.103 RESID 82 (F): N 126.603 126.603 127.954 -1.351 RESID 82 (F): HA 3.520 3.520 4.673 -1.153 RESID 82 (F): CA 59.849 59.849 57.914 1.935 RESID 82 (F): CB 44.420 44.420 40.145 4.275 RESID 82 (F): H 8.928 8.928 8.564 0.364 RESID 83 (A): CB 40.141 40.141 19.725 20.416 RESID 84 (G): N 100.443 100.443 109.540 -9.097 RESID 84 (G): C 172.206 172.206 172.704 -0.498 RESID 84 (G): CA 43.506 43.506 44.018 -0.512 RESID 84 (G): H 4.719 4.719 8.124 -3.405 RESID 85 (I): N 121.145 121.145 116.724 4.421 RESID 85 (I): HA 3.841 3.841 4.175 -0.334 RESID 85 (I): C 175.135 175.135 174.959 0.176 RESID 85 (I): CA 59.341 59.341 60.628 -1.287 RESID 85 (I): CB 39.221 39.221 41.810 -2.589 RESID 85 (I): H 7.972 7.972 7.836 0.136 RESID 86 (K): N 127.686 127.686 123.656 4.030 RESID 86 (K): HA 3.935 3.935 4.388 -0.453 RESID 86 (K): C 178.878 178.878 176.503 2.375 RESID 86 (K): CA 58.742 58.742 56.377 2.365 RESID 86 (K): CB 32.805 32.805 34.582 -1.777 RESID 86 (K): H 8.407 8.407 8.477 -0.070 RESID 87 (K): N 120.624 120.624 120.152 0.472 RESID 87 (K): HA 4.125 4.125 4.430 -0.305 RESID 87 (K): CA 57.666 57.666 55.441 2.225 RESID 87 (K): H 8.192 8.192 8.151 0.041 RESID 88 (K): N 129.496 129.496 124.184 5.312 RESID 88 (K): HA 3.470 3.470 4.107 -0.637 RESID 88 (K): C 178.422 178.422 177.963 0.459 RESID 88 (K): CA 60.893 60.893 60.429 0.464 RESID 88 (K): CB 32.773 32.773 32.062 0.711 RESID 88 (K): H 8.953 8.953 8.995 -0.042 RESID 89 (T): N 110.431 110.431 111.435 -1.004 RESID 89 (T): HA 3.886 3.886 4.166 -0.280 RESID 89 (T): C 176.160 176.160 177.077 -0.917 RESID 89 (T): CA 65.219 65.219 65.336 -0.117 RESID 89 (T): CB 68.202 68.202 68.102 0.100 RESID 89 (T): H 8.168 8.168 8.206 -0.038 RESID 90 (E): N 119.164 119.164 122.468 -3.304 RESID 90 (E): HA 3.942 3.942 3.989 -0.047 RESID 90 (E): C 178.756 178.756 178.765 -0.009 RESID 90 (E): CA 58.680 58.680 60.272 -1.592 RESID 90 (E): CB 30.317 30.317 29.381 0.936 RESID 90 (E): H 6.051 6.051 8.469 -2.418 RESID 91 (R): N 117.465 117.465 117.046 0.419 RESID 91 (R): HA 3.179 3.179 4.127 -0.948 RESID 91 (R): C 177.637 177.637 178.365 -0.728 RESID 91 (R): CA 61.720 61.720 59.180 2.540 RESID 91 (R): CB 31.311 31.311 29.894 1.417 RESID 91 (R): H 7.096 7.096 7.504 -0.408 RESID 92 (E): N 118.048 118.048 121.156 -3.108 RESID 92 (E): HA 3.533 3.533 4.025 -0.492 RESID 92 (E): C 180.174 180.174 178.329 1.845 RESID 92 (E): CA 59.783 59.783 59.999 -0.216 RESID 92 (E): CB 29.837 29.837 29.606 0.231 RESID 92 (E): H 8.252 8.252 8.739 -0.487 RESID 93 (D): N 123.093 123.093 120.096 2.997 RESID 93 (D): HA 4.454 4.454 4.590 -0.136 RESID 93 (D): C 177.791 177.791 178.773 -0.982 RESID 93 (D): CA 58.371 58.371 57.248 1.123 RESID 93 (D): CB 39.567 39.567 40.460 -0.893 RESID 93 (D): H 8.177 8.177 8.415 -0.238 RESID 94 (L): N 121.052 121.052 121.509 -0.457 RESID 94 (L): HA 3.772 3.772 4.376 -0.604 RESID 94 (L): C 178.413 178.413 178.799 -0.386 RESID 94 (L): CA 58.472 58.472 57.799 0.673 RESID 94 (L): CB 41.515 41.515 42.013 -0.498 RESID 94 (L): H 7.942 7.942 7.838 0.104 RESID 95 (I): N 119.807 119.807 119.298 0.509 RESID 95 (I): HA 3.070 3.070 3.807 -0.737 RESID 95 (I): C 176.377 176.377 177.528 -1.151 RESID 95 (I): CA 66.087 66.087 65.556 0.531 RESID 95 (I): CB 37.798 37.798 37.663 0.135 RESID 95 (I): H 8.388 8.388 8.422 -0.034 RESID 96 (A): N 123.152 123.152 123.818 -0.666 RESID 96 (A): HA 3.891 3.891 3.953 -0.062 RESID 96 (A): C 180.944 180.944 179.180 1.764 RESID 96 (A): CA 55.411 55.411 55.023 0.388 RESID 96 (A): CB 17.600 17.600 18.354 -0.754 RESID 96 (A): H 7.768 7.768 8.335 -0.567 RESID 97 (Y): N 118.271 118.271 119.635 -1.364 RESID 97 (Y): HA 4.124 4.124 4.177 -0.053 RESID 97 (Y): C 176.502 176.502 177.317 -0.815 RESID 97 (Y): CA 62.043 62.043 61.070 0.973 RESID 97 (Y): CB 37.649 37.649 38.806 -1.157 RESID 97 (Y): H 7.909 7.909 7.936 -0.027 RESID 98 (L): N 119.198 119.198 120.233 -1.035 RESID 98 (L): HA 3.317 3.317 3.568 -0.251 RESID 98 (L): C 179.347 179.347 179.085 0.262 RESID 98 (L): CA 57.975 57.975 58.302 -0.327 RESID 98 (L): CB 42.100 42.100 41.680 0.420 RESID 98 (L): H 8.706 8.706 8.553 0.153 RESID 99 (K): N 124.160 124.160 117.842 6.318 RESID 99 (K): HA 2.469 2.469 3.524 -1.055 RESID 99 (K): C 177.135 177.135 177.948 -0.813 RESID 99 (K): CA 59.569 59.569 58.885 0.684 RESID 99 (K): CB 32.273 32.273 32.094 0.179 RESID 99 (K): H 8.801 8.801 8.021 0.780 RESID 100 (K): N 117.416 117.416 116.391 1.025 RESID 100 (K): HA 4.058 4.058 4.107 -0.049 RESID 100 (K): C 178.925 178.925 177.842 1.083 RESID 100 (K): CA 58.206 58.206 58.042 0.164 RESID 100 (K): CB 33.716 33.716 32.573 1.143 RESID 100 (K): H 6.728 6.728 7.219 -0.491 RESID 101 (A): N 119.942 119.942 121.771 -1.829 RESID 101 (A): HA 4.017 4.017 4.119 -0.102 RESID 101 (A): C 180.023 180.023 178.816 1.207 RESID 101 (A): CA 55.191 55.191 54.366 0.825 RESID 101 (A): CB 19.281 19.281 17.897 1.384 RESID 101 (A): H 8.600 8.600 7.827 0.773 RESID 102 (T): N 102.435 102.435 109.855 -7.420 RESID 102 (T): HA 4.580 4.580 4.357 0.223 RESID 102 (T): C 173.419 173.419 175.373 -1.954 RESID 102 (T): CA 62.434 62.434 64.108 -1.674 RESID 102 (T): CB 69.700 69.700 68.926 0.774 RESID 102 (T): H 7.874 7.874 8.100 -0.226 RESID 103 (N): N 119.206 119.206 117.420 1.786 RESID 103 (N): HA 4.922 4.922 4.800 0.122 RESID 103 (N): C 174.247 174.247 174.810 -0.563 RESID 103 (N): CA 53.053 53.053 53.691 -0.638 RESID 103 (N): CB 42.095 42.095 39.617 2.478 RESID 103 (N): H 7.110 7.110 8.286 -1.176 N HA C CA CB H RESID 3 (V): -0.558 -0.401 0.755 0.902 0.224 -0.104 RESID 4 (E): 0.030 -0.165 2.126 -0.866 0.756 -0.473 RESID 5 (K): 1.610 -0.310 1.877 1.260 1.336 -0.271 RESID 6 (G): -0.662 ----- -1.109 -0.096 ----- -0.088 RESID 7 (K): 2.938 -0.374 0.030 0.921 0.383 0.457 RESID 8 (K): -2.550 -0.185 0.668 0.336 0.158 -0.417 RESID 9 (I): 1.021 -0.436 -1.144 0.327 0.049 -0.748 RESID 10 (F): -0.374 -0.953 1.880 2.042 0.327 0.752 RESID 11 (V): 4.385 0.520 1.252 1.586 1.214 0.562 RESID 12 (Q): 1.836 -0.113 1.354 2.116 0.717 0.227 RESID 13 (K): -6.450 -0.314 -0.091 -1.580 0.992 0.620 RESID 14 (C): -1.634 -0.243 2.147 -3.969 9.401 0.515 RESID 15 (A): 0.321 2.365 -0.293 0.917 3.334 0.273 RESID 16 (Q): 1.140 0.821 1.246 0.804 0.414 1.482 RESID 17 (C): -0.043 1.050 2.789 1.565 9.434 1.743 RESID 18 (X): -9879.330 ----- -9820.610 -9921.770 ----- -9987.260 RESID 19 (T): 2.546 1.620 1.338 -0.764 2.200 1.916 RESID 20 (V): -4.553 1.175 ----- -1.361 3.278 0.727 RESID 21 (E): ----- -0.156 2.213 4.215 -1.171 1.533 RESID 22 (K): 1.511 -0.206 1.437 0.925 0.035 0.554 RESID 23 (G): 7.191 ----- 0.721 0.289 ----- 1.477 RESID 24 (G): -0.354 ----- -0.006 0.310 ----- 0.191 RESID 25 (K): -0.739 -0.321 4.757 1.672 -0.282 0.679 RESID 26 (H): 2.049 0.409 1.803 0.298 1.119 0.252 RESID 27 (K): -0.236 0.159 ----- 0.009 ----- 0.063 RESID 28 (T): ----- -0.972 -0.584 3.281 1.090 -1.163 RESID 29 (G): -4.689 ----- ----- -5.958 ----- -0.847 RESID 30 (P): ----- -0.886 2.145 -1.417 -2.687 ----- RESID 31 (N): 6.995 1.420 2.006 3.008 2.995 2.976 RESID 32 (L): 2.404 0.601 -0.588 1.519 3.842 1.014 RESID 33 (H): 1.635 ----- 1.667 5.364 ----- 0.514 RESID 34 (G): 1.784 ----- -0.211 0.368 ----- 0.432 RESID 35 (L): -3.092 -0.739 -0.122 0.753 2.395 -0.627 RESID 36 (F): -3.525 -0.718 1.282 0.534 0.429 0.364 RESID 37 (G): -0.606 ----- -0.414 0.517 ----- 0.369 RESID 38 (R): 2.045 0.267 -0.321 0.085 2.241 -0.128 RESID 39 (K): -0.122 1.189 1.280 -0.031 0.890 -0.110 RESID 40 (T): -2.447 0.031 1.698 -1.284 0.042 -0.210 RESID 41 (G): -1.128 ----- 0.863 0.932 ----- 0.267 RESID 42 (Q): -4.031 0.008 0.193 -0.513 -0.520 -0.815 RESID 43 (A): 0.569 0.152 ----- 1.148 0.172 -0.204 RESID 45 (G): ----- ----- 0.183 1.236 ----- 0.683 RESID 46 (F): -2.941 -0.819 -2.105 -0.016 -0.260 -1.185 RESID 47 (T): 1.904 -0.317 -2.439 -0.609 0.151 -0.315 RESID 48 (Y): -0.202 -0.417 2.178 -1.333 2.747 0.106 RESID 49 (T): 0.952 -0.328 1.387 1.451 0.076 1.056 RESID 50 (D): 0.019 -0.067 0.985 -0.371 -0.903 -0.126 RESID 51 (A): -0.162 0.049 1.065 0.882 0.692 -0.380 RESID 52 (N): 2.138 -0.013 1.576 0.286 1.912 0.884 RESID 53 (K): 1.114 -0.421 0.003 1.358 0.523 0.278 RESID 54 (N): -4.530 0.194 1.222 -0.602 0.842 0.207 RESID 55 (K): 4.150 0.412 1.057 1.620 0.574 -0.407 RESID 56 (G): -3.729 ----- 0.990 1.015 ----- -0.476 RESID 57 (I): -2.512 0.008 0.795 -0.571 0.513 -0.731 RESID 58 (T): 0.864 -0.119 0.639 0.417 -0.358 0.051 RESID 59 (W): 2.332 0.130 -1.917 1.170 1.385 0.559 RESID 60 (K): -1.416 -0.407 -1.861 -0.066 -1.063 -0.788 RESID 61 (E): 2.136 -0.670 0.183 3.271 -0.722 1.506 RESID 62 (E): -2.328 -0.253 1.136 1.566 1.036 0.921 RESID 63 (T): -2.725 0.070 1.294 -1.629 0.717 -1.059 RESID 64 (L): 0.752 -0.199 -0.023 1.281 0.684 1.028 RESID 65 (M): -0.333 -0.304 -0.542 -1.685 -0.152 0.600 RESID 66 (E): 0.095 0.351 -1.107 -0.700 1.914 -1.101 RESID 67 (Y): 2.347 -0.310 0.334 0.021 2.009 0.897 RESID 68 (L): -5.268 -1.439 -0.845 -0.458 -12.919 -0.086 RESID 69 (E): 4.459 -0.533 0.085 2.286 -0.401 -1.238 RESID 70 (N): -10.156 -0.533 ----- -0.089 -1.317 -0.585 RESID 71 (P): ----- 1.793 0.857 3.756 2.475 ----- RESID 72 (K): -3.794 1.219 0.817 -0.185 1.310 0.928 RESID 73 (K): 3.190 0.332 0.744 0.277 2.484 -0.101 RESID 74 (Y): 0.701 0.411 0.543 0.902 0.902 0.678 RESID 75 (I): -1.586 ----- ----- 1.122 ----- 1.801 RESID 76 (P): ----- 0.797 2.026 -0.092 0.059 ----- RESID 77 (G): 0.306 ----- 1.652 0.292 ----- 0.778 RESID 78 (T): -2.014 0.943 -1.345 0.226 0.942 1.100 RESID 79 (K): -4.955 0.478 -0.216 -0.223 0.667 -0.630 RESID 80 (M): 0.111 -1.845 1.695 9.048 -0.375 1.288 RESID 81 (I): 8.626 0.629 0.818 -0.365 -2.443 0.103 RESID 82 (F): -1.351 -1.153 ----- 1.935 4.275 0.364 RESID 83 (A): ----- ----- ----- ----- 20.416 ----- RESID 84 (G): -9.097 ----- -0.498 -0.512 ----- -3.405 RESID 85 (I): 4.421 -0.334 0.176 -1.287 -2.589 0.136 RESID 86 (K): 4.030 -0.453 2.375 2.365 -1.777 -0.070 RESID 87 (K): 0.472 -0.305 ----- 2.225 ----- 0.041 RESID 88 (K): 5.312 -0.637 0.459 0.464 0.711 -0.042 RESID 89 (T): -1.004 -0.280 -0.917 -0.117 0.100 -0.038 RESID 90 (E): -3.304 -0.047 -0.009 -1.592 0.936 -2.418 RESID 91 (R): 0.419 -0.948 -0.728 2.540 1.417 -0.408 RESID 92 (E): -3.108 -0.492 1.845 -0.216 0.231 -0.487 RESID 93 (D): 2.997 -0.136 -0.982 1.123 -0.893 -0.238 RESID 94 (L): -0.457 -0.604 -0.386 0.673 -0.498 0.104 RESID 95 (I): 0.509 -0.737 -1.151 0.531 0.135 -0.034 RESID 96 (A): -0.666 -0.062 1.764 0.388 -0.754 -0.567 RESID 97 (Y): -1.364 -0.053 -0.815 0.973 -1.157 -0.027 RESID 98 (L): -1.035 -0.251 0.262 -0.327 0.420 0.153 RESID 99 (K): 6.318 -1.055 -0.813 0.684 0.179 0.780 RESID 100 (K): 1.025 -0.049 1.083 0.164 1.143 -0.491 RESID 101 (A): -1.829 -0.102 1.207 0.825 1.384 0.773 RESID 102 (T): -7.420 0.223 -1.954 -1.674 0.774 -0.226 RESID 103 (N): 1.786 0.122 -0.563 -0.638 2.478 -1.176 DATA CS_STAT_INFO N RMS: 1018.980 ppm Count: 94 Average Difference: 105.170 +/- 1018.973 ppm DATA CS_STAT_INFO HA RMS: 0.677 ppm Count: 108 Average Difference: 0.061 +/- 0.677 ppm DATA CS_STAT_INFO C RMS: 1023.871 ppm Count: 92 Average Difference: 106.231 +/- 1023.925 ppm DATA CS_STAT_INFO CA RMS: 992.179 ppm Count: 100 Average Difference: 98.692 +/- 992.232 ppm DATA CS_STAT_INFO CB RMS: 3.320 ppm Count: 85 Average Difference: -0.888 +/- 3.218 ppm DATA CS_STAT_INFO HN RMS: 1014.053 ppm Count: 97 Average Difference: 102.813 +/- 1014.068 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 122.181 3.146 RESID 2 (D): HA 4.746 4.746 5.008 -0.262 RESID 2 (D): C 176.061 176.061 176.668 -0.607 RESID 2 (D): CA 53.144 53.144 53.743 -0.599 RESID 2 (D): CB 42.761 42.761 40.469 2.292 RESID 2 (D): H 9.430 9.430 8.688 0.742 RESID 3 (V): N 124.442 124.442 124.816 -0.374 RESID 3 (V): HA 3.447 3.447 3.767 -0.320 RESID 3 (V): C 177.705 177.705 176.904 0.801 RESID 3 (V): CA 66.460 66.460 65.517 0.943 RESID 3 (V): CB 32.669 32.669 32.332 0.337 RESID 3 (V): H 8.549 8.549 8.153 0.396 RESID 4 (E): N 120.767 120.767 120.711 0.056 RESID 4 (E): HA 4.008 4.008 4.167 -0.159 RESID 4 (E): C 180.435 180.435 178.407 2.028 RESID 4 (E): CA 59.058 59.058 59.995 -0.937 RESID 4 (E): CB 29.700 29.700 28.961 0.739 RESID 4 (E): H 8.068 8.068 8.594 -0.526 RESID 5 (K): N 121.422 121.422 119.680 1.742 RESID 5 (K): HA 3.856 3.856 4.135 -0.279 RESID 5 (K): C 180.659 180.659 178.791 1.868 RESID 5 (K): CA 59.831 59.831 58.476 1.355 RESID 5 (K): CB 33.106 33.106 32.016 1.090 RESID 5 (K): H 8.022 8.022 8.294 -0.272 RESID 6 (G): N 107.678 107.678 108.314 -0.636 RESID 6 (G): C 174.426 174.426 175.474 -1.048 RESID 6 (G): CA 46.997 46.997 47.006 -0.009 RESID 6 (G): H 8.587 8.587 8.787 -0.200 RESID 7 (K): N 124.439 124.439 121.496 2.943 RESID 7 (K): HA 2.232 2.232 2.537 -0.305 RESID 7 (K): C 177.774 177.774 177.763 0.011 RESID 7 (K): CA 59.470 59.470 58.549 0.921 RESID 7 (K): CB 32.288 32.288 31.896 0.392 RESID 7 (K): H 7.978 7.978 7.503 0.475 RESID 8 (K): N 117.447 117.447 119.913 -2.466 RESID 8 (K): HA 3.850 3.850 4.041 -0.191 RESID 8 (K): C 179.607 179.607 178.933 0.674 RESID 8 (K): CA 59.706 59.706 59.337 0.369 RESID 8 (K): CB 32.498 32.498 32.349 0.149 RESID 8 (K): H 6.903 6.903 7.289 -0.386 RESID 9 (I): N 119.415 119.415 118.450 0.965 RESID 9 (I): HA 3.480 3.480 3.933 -0.453 RESID 9 (I): C 177.247 177.247 178.419 -1.172 RESID 9 (I): CA 64.988 64.988 64.688 0.300 RESID 9 (I): CB 37.682 37.682 37.600 0.082 RESID 9 (I): H 7.492 7.492 8.303 -0.811 RESID 10 (F): N 121.305 121.305 121.031 0.274 RESID 10 (F): HA 3.416 3.416 4.346 -0.930 RESID 10 (F): C 178.987 178.987 177.203 1.784 RESID 10 (F): CA 63.111 63.111 60.977 2.134 RESID 10 (F): CB 39.903 39.903 39.834 0.069 RESID 10 (F): H 8.371 8.371 7.613 0.758 RESID 11 (V): N 121.877 121.877 116.200 5.677 RESID 11 (V): HA 3.818 3.818 3.284 0.534 RESID 11 (V): C 177.919 177.919 176.565 1.354 RESID 11 (V): CA 66.838 66.838 65.231 1.607 RESID 11 (V): CB 32.371 32.371 31.580 0.791 RESID 11 (V): H 8.840 8.840 8.090 0.750 RESID 12 (Q): N 117.713 117.713 115.668 2.045 RESID 12 (Q): HA 4.107 4.107 4.249 -0.142 RESID 12 (Q): C 178.518 178.518 177.219 1.299 RESID 12 (Q): CA 58.951 58.951 56.836 2.115 RESID 12 (Q): CB 29.917 29.917 29.629 0.288 RESID 12 (Q): H 7.801 7.801 7.538 0.263 RESID 13 (K): N 112.840 112.840 118.317 -5.477 RESID 13 (K): HA 4.286 4.286 4.584 -0.298 RESID 13 (K): C 176.952 176.952 177.197 -0.245 RESID 13 (K): CA 56.950 56.950 57.417 -0.467 RESID 13 (K): CB 35.089 35.089 33.852 1.237 RESID 13 (K): H 8.435 8.435 7.948 0.487 RESID 14 (C): N 115.465 115.465 117.037 -1.572 RESID 14 (C): HA 4.420 4.420 4.638 -0.218 RESID 14 (C): C 178.611 178.611 176.466 2.145 RESID 14 (C): CA 55.043 55.043 59.025 -3.982 RESID 14 (C): CB 37.820 37.820 28.175 9.645 RESID 14 (C): H 8.059 8.059 7.557 0.502 RESID 15 (A): N 123.801 123.801 123.025 0.776 RESID 15 (A): HA 5.926 5.926 3.608 2.318 RESID 15 (A): C 178.892 178.892 179.873 -0.981 RESID 15 (A): CA 55.549 55.549 54.449 1.100 RESID 15 (A): CB 20.741 20.741 17.589 3.152 RESID 15 (A): H 8.081 8.081 7.728 0.353 RESID 16 (Q): N 117.766 117.766 116.847 0.919 RESID 16 (Q): HA 4.677 4.677 3.893 0.784 RESID 16 (Q): C 178.004 178.004 175.996 2.008 RESID 16 (Q): CA 59.499 59.499 58.331 1.168 RESID 16 (Q): CB 29.153 29.153 28.748 0.405 RESID 16 (Q): H 9.882 9.882 8.425 1.457 RESID 17 (C): N 114.749 114.749 114.977 -0.228 RESID 17 (C): HA 5.968 5.968 4.984 0.984 RESID 17 (C): C 175.926 175.926 173.329 2.597 RESID 17 (C): CA 58.348 58.348 56.939 1.409 RESID 17 (C): CB 36.453 36.453 26.982 9.471 RESID 17 (C): H 9.567 9.567 7.650 1.917 RESID 18 (X): N 119.043 119.043 9998.750 -9879.710 RESID 18 (X): C 177.337 177.337 9998.260 -9820.920 RESID 18 (X): CA 77.285 77.285 9998.980 -9921.700 RESID 18 (X): H 10.857 10.857 9998.110 -9987.250 RESID 19 (T): N 114.199 114.199 111.960 2.239 RESID 19 (T): HA 6.203 6.203 4.689 1.514 RESID 19 (T): C 176.450 176.450 174.829 1.621 RESID 19 (T): CA 61.172 61.172 62.233 -1.061 RESID 19 (T): CB 73.084 73.084 71.224 1.860 RESID 19 (T): H 10.573 10.573 8.784 1.789 RESID 20 (V): N 112.153 112.153 117.139 -4.986 RESID 20 (V): HA 4.974 4.974 3.741 1.233 RESID 20 (V): CA 62.595 62.595 63.844 -1.249 RESID 20 (V): CB 33.146 33.146 29.274 3.872 RESID 20 (V): H 8.850 8.850 8.417 0.433 RESID 21 (E): HA 4.623 4.623 5.011 -0.388 RESID 21 (E): C 178.385 178.385 175.822 2.563 RESID 21 (E): CA 57.443 57.443 52.963 4.480 RESID 21 (E): CB 30.716 30.716 32.004 -1.288 RESID 21 (E): H 9.468 9.468 7.802 1.666 RESID 22 (K): N 127.291 127.291 126.589 0.702 RESID 22 (K): HA 3.362 3.362 3.364 -0.002 RESID 22 (K): C 178.455 178.455 177.330 1.125 RESID 22 (K): CA 58.772 58.772 58.010 0.762 RESID 22 (K): CB 31.922 31.922 32.140 -0.218 RESID 22 (K): H 9.046 9.046 8.384 0.662 RESID 23 (G): N 118.212 118.212 111.240 6.972 RESID 23 (G): C 175.300 175.300 174.547 0.753 RESID 23 (G): CA 45.495 45.495 45.199 0.296 RESID 23 (G): H 9.382 9.382 7.588 1.794 RESID 24 (G): N 108.270 108.270 108.021 0.249 RESID 24 (G): C 173.098 173.098 173.385 -0.287 RESID 24 (G): CA 45.296 45.296 44.508 0.788 RESID 24 (G): H 8.248 8.248 8.096 0.152 RESID 25 (K): N 119.305 119.305 121.240 -1.935 RESID 25 (K): HA 4.226 4.226 4.469 -0.243 RESID 25 (K): C 179.741 179.741 175.360 4.381 RESID 25 (K): CA 56.405 56.405 54.623 1.782 RESID 25 (K): CB 34.069 34.069 34.971 -0.902 RESID 25 (K): H 8.771 8.771 8.332 0.439 RESID 26 (H): N 122.542 122.542 122.986 -0.444 RESID 26 (H): HA 5.015 5.015 4.576 0.439 RESID 26 (H): C 176.472 176.472 174.407 2.065 RESID 26 (H): CA 56.321 56.321 55.913 0.408 RESID 26 (H): CB 31.291 31.291 29.686 1.605 RESID 26 (H): H 8.819 8.819 8.090 0.729 RESID 27 (K): N 126.438 126.438 126.827 -0.389 RESID 27 (K): HA 4.640 4.640 4.593 0.047 RESID 27 (K): CA 55.438 55.438 55.220 0.218 RESID 27 (K): H 8.140 8.140 8.167 -0.027 RESID 28 (T): HA 3.037 3.037 4.026 -0.989 RESID 28 (T): C 172.334 172.334 173.155 -0.821 RESID 28 (T): CA 66.405 66.405 63.093 3.312 RESID 28 (T): CB 69.165 69.165 68.225 0.940 RESID 28 (T): H 7.895 7.895 9.124 -1.229 RESID 29 (G): N 100.174 100.174 104.869 -4.695 RESID 29 (G): CA 37.770 37.770 43.647 -5.877 RESID 29 (G): H 6.934 6.934 7.720 -0.786 RESID 30 (P): HA 3.711 3.711 4.580 -0.869 RESID 30 (P): C 178.203 178.203 175.656 2.547 RESID 30 (P): CA 60.233 60.233 61.548 -1.315 RESID 30 (P): CB 29.826 29.826 33.334 -3.507 RESID 31 (N): N 127.641 127.641 119.307 8.334 RESID 31 (N): HA 5.911 5.911 4.535 1.376 RESID 31 (N): C 177.382 177.382 176.318 1.064 RESID 31 (N): CA 56.396 56.396 52.827 3.569 RESID 31 (N): CB 41.700 41.700 38.494 3.206 RESID 31 (N): H 11.549 11.549 8.233 3.316 RESID 32 (L): N 122.593 122.593 120.989 1.604 RESID 32 (L): HA 4.966 4.966 4.330 0.635 RESID 32 (L): C 175.707 175.707 176.682 -0.975 RESID 32 (L): CA 54.644 54.644 53.337 1.307 RESID 32 (L): CB 44.788 44.788 39.928 4.861 RESID 32 (L): H 9.534 9.534 8.509 1.025 RESID 33 (H): N 120.713 120.713 120.364 0.349 RESID 33 (H): C 178.262 178.262 176.415 1.847 RESID 33 (H): CA 61.802 61.802 57.076 4.726 RESID 33 (H): H 8.070 8.070 7.379 0.691 RESID 34 (G): N 115.406 115.406 113.611 1.795 RESID 34 (G): C 174.580 174.580 174.777 -0.197 RESID 34 (G): CA 46.358 46.358 45.916 0.442 RESID 34 (G): H 8.969 8.969 8.615 0.354 RESID 35 (L): N 117.613 117.613 120.756 -3.143 RESID 35 (L): HA 3.593 3.593 4.367 -0.774 RESID 35 (L): C 177.238 177.238 177.315 -0.077 RESID 35 (L): CA 58.403 58.403 57.924 0.479 RESID 35 (L): CB 44.635 44.635 42.272 2.363 RESID 35 (L): H 7.114 7.114 7.944 -0.830 RESID 36 (F): N 112.666 112.666 116.631 -3.965 RESID 36 (F): HA 3.751 3.751 4.550 -0.799 RESID 36 (F): C 177.954 177.954 176.675 1.279 RESID 36 (F): CA 60.461 60.461 59.762 0.699 RESID 36 (F): CB 37.505 37.505 37.128 0.377 RESID 36 (F): H 8.604 8.604 8.281 0.323 RESID 37 (G): N 111.885 111.885 112.284 -0.399 RESID 37 (G): C 173.567 173.567 173.962 -0.395 RESID 37 (G): CA 45.263 45.263 44.657 0.606 RESID 37 (G): H 9.282 9.282 8.785 0.497 RESID 38 (R): N 124.259 124.259 122.254 2.005 RESID 38 (R): HA 4.618 4.618 4.308 0.310 RESID 38 (R): C 175.127 175.127 175.377 -0.250 RESID 38 (R): CA 55.524 55.524 55.382 0.142 RESID 38 (R): CB 33.658 33.658 31.249 2.409 RESID 38 (R): H 8.166 8.166 8.258 -0.092 RESID 39 (K): N 121.624 121.624 121.737 -0.113 RESID 39 (K): HA 4.875 4.875 3.718 1.157 RESID 39 (K): C 177.594 177.594 176.043 1.551 RESID 39 (K): CA 55.876 55.876 55.482 0.394 RESID 39 (K): CB 33.873 33.873 33.200 0.673 RESID 39 (K): H 8.066 8.066 8.153 -0.087 RESID 40 (T): N 109.499 109.499 111.158 -1.659 RESID 40 (T): HA 4.139 4.139 4.192 -0.053 RESID 40 (T): C 176.908 176.908 174.608 2.300 RESID 40 (T): CA 61.858 61.858 62.539 -0.681 RESID 40 (T): CB 69.194 69.194 69.171 0.023 RESID 40 (T): H 7.543 7.543 7.638 -0.095 RESID 41 (G): N 109.984 109.984 109.184 0.800 RESID 41 (G): C 174.930 174.930 173.591 1.339 RESID 41 (G): CA 46.206 46.206 45.590 0.616 RESID 41 (G): H 9.139 9.139 8.563 0.576 RESID 42 (Q): N 113.478 113.478 117.291 -3.813 RESID 42 (Q): HA 4.401 4.401 4.354 0.047 RESID 42 (Q): C 175.969 175.969 174.984 0.985 RESID 42 (Q): CA 54.940 54.940 55.116 -0.176 RESID 42 (Q): CB 30.233 30.233 30.474 -0.242 RESID 42 (Q): H 7.683 7.683 8.254 -0.571 RESID 43 (A): N 125.988 125.988 125.294 0.694 RESID 43 (A): HA 4.756 4.756 4.634 0.122 RESID 43 (A): CA 51.910 51.910 51.068 0.842 RESID 43 (A): CB 19.032 19.032 18.833 0.199 RESID 43 (A): H 8.037 8.037 8.261 -0.224 RESID 45 (G): C 172.874 172.874 172.684 0.190 RESID 45 (G): CA 46.173 46.173 44.926 1.247 RESID 45 (G): H 8.898 8.898 8.136 0.762 RESID 46 (F): N 120.026 120.026 119.568 0.458 RESID 46 (F): HA 3.640 3.640 4.752 -1.112 RESID 46 (F): C 173.430 173.430 173.921 -0.491 RESID 46 (F): CA 56.857 56.857 57.005 -0.148 RESID 46 (F): CB 40.298 40.298 42.487 -2.189 RESID 46 (F): H 6.831 6.831 7.393 -0.562 RESID 47 (T): N 124.028 124.028 122.842 1.186 RESID 47 (T): HA 3.745 3.745 4.172 -0.427 RESID 47 (T): C 171.710 171.710 173.247 -1.537 RESID 47 (T): CA 61.398 61.398 62.196 -0.798 RESID 47 (T): CB 67.744 67.744 68.085 -0.341 RESID 47 (T): H 6.703 6.703 7.349 -0.646 RESID 48 (Y): N 127.004 127.004 125.157 1.847 RESID 48 (Y): HA 4.079 4.079 4.496 -0.417 RESID 48 (Y): C 178.877 178.877 176.311 2.566 RESID 48 (Y): CA 57.975 57.975 59.737 -1.762 RESID 48 (Y): CB 41.924 41.924 39.431 2.493 RESID 48 (Y): H 7.958 7.958 7.836 0.122 RESID 49 (T): N 112.939 112.939 111.716 1.223 RESID 49 (T): HA 4.134 4.134 4.536 -0.402 RESID 49 (T): C 176.431 176.431 175.421 1.010 RESID 49 (T): CA 62.520 62.520 60.713 1.807 RESID 49 (T): CB 71.711 71.711 71.761 -0.050 RESID 49 (T): H 9.604 9.604 8.412 1.192 RESID 50 (D): N 123.168 123.168 123.220 -0.052 RESID 50 (D): HA 4.220 4.220 4.320 -0.100 RESID 50 (D): C 178.458 178.458 177.716 0.742 RESID 50 (D): CA 57.728 57.728 57.788 -0.060 RESID 50 (D): CB 39.986 39.986 40.766 -0.780 RESID 50 (D): H 8.830 8.830 8.960 -0.130 RESID 51 (A): N 120.162 120.162 120.572 -0.410 RESID 51 (A): HA 4.155 4.155 4.121 0.034 RESID 51 (A): C 180.119 180.119 179.096 1.023 RESID 51 (A): CA 55.626 55.626 54.840 0.786 RESID 51 (A): CB 19.406 19.406 18.538 0.868 RESID 51 (A): H 8.043 8.043 8.290 -0.247 RESID 52 (N): N 117.588 117.588 115.541 2.047 RESID 52 (N): HA 4.661 4.661 4.691 -0.030 RESID 52 (N): C 179.386 179.386 177.869 1.517 RESID 52 (N): CA 55.377 55.377 55.188 0.189 RESID 52 (N): CB 40.692 40.692 38.808 1.884 RESID 52 (N): H 8.548 8.548 7.646 0.902 RESID 53 (K): N 121.697 121.697 120.297 1.400 RESID 53 (K): HA 3.723 3.723 4.023 -0.300 RESID 53 (K): C 177.884 177.884 177.067 0.817 RESID 53 (K): CA 59.869 59.869 58.379 1.490 RESID 53 (K): CB 32.737 32.737 32.342 0.395 RESID 53 (K): H 8.617 8.617 8.239 0.378 RESID 54 (N): N 113.128 113.128 116.423 -3.295 RESID 54 (N): HA 4.715 4.715 4.526 0.189 RESID 54 (N): C 176.487 176.487 175.610 0.877 RESID 54 (N): CA 53.587 53.587 54.041 -0.454 RESID 54 (N): CB 39.383 39.383 38.575 0.808 RESID 54 (N): H 8.155 8.155 7.717 0.438 RESID 55 (K): N 121.902 121.902 116.428 5.474 RESID 55 (K): HA 4.247 4.247 3.806 0.441 RESID 55 (K): C 178.095 178.095 175.774 2.321 RESID 55 (K): CA 58.631 58.631 56.977 1.654 RESID 55 (K): CB 30.548 30.548 29.815 0.733 RESID 55 (K): H 6.992 6.992 7.505 -0.513 RESID 56 (G): N 103.464 103.464 105.952 -2.488 RESID 56 (G): C 174.871 174.871 173.930 0.941 RESID 56 (G): CA 47.054 47.054 45.751 1.303 RESID 56 (G): H 7.814 7.814 8.214 -0.400 RESID 57 (I): N 111.554 111.554 115.001 -3.447 RESID 57 (I): HA 4.463 4.463 4.447 0.016 RESID 57 (I): C 174.390 174.390 173.524 0.866 RESID 57 (I): CA 58.054 58.054 59.426 -1.372 RESID 57 (I): CB 41.305 41.305 40.729 0.576 RESID 57 (I): H 6.520 6.520 7.162 -0.642 RESID 58 (T): N 116.798 116.798 115.991 0.807 RESID 58 (T): HA 4.123 4.123 4.233 -0.110 RESID 58 (T): C 175.074 175.074 174.205 0.869 RESID 58 (T): CA 62.197 62.197 61.325 0.872 RESID 58 (T): CB 70.074 70.074 69.931 0.143 RESID 58 (T): H 8.234 8.234 8.111 0.122 RESID 59 (W): N 129.587 129.587 127.029 2.558 RESID 59 (W): HA 4.654 4.654 4.399 0.255 RESID 59 (W): C 174.014 174.014 175.777 -1.763 RESID 59 (W): CA 57.586 57.586 56.556 1.030 RESID 59 (W): CB 30.013 30.013 28.670 1.343 RESID 59 (W): H 8.719 8.719 7.983 0.736 RESID 60 (K): N 120.541 120.541 122.327 -1.786 RESID 60 (K): HA 4.267 4.267 4.693 -0.426 RESID 60 (K): C 174.984 174.984 176.915 -1.931 RESID 60 (K): CA 55.062 55.062 55.009 0.053 RESID 60 (K): CB 34.414 34.414 35.460 -1.046 RESID 60 (K): H 7.963 7.963 8.731 -0.768 RESID 61 (E): N 123.394 123.394 121.158 2.236 RESID 61 (E): HA 3.605 3.605 4.327 -0.722 RESID 61 (E): C 178.295 178.295 178.151 0.144 RESID 61 (E): CA 63.716 63.716 60.208 3.508 RESID 61 (E): CB 28.912 28.912 29.723 -0.811 RESID 61 (E): H 10.495 10.495 8.981 1.514 RESID 62 (E): N 114.897 114.897 117.620 -2.723 RESID 62 (E): HA 3.923 3.923 4.170 -0.247 RESID 62 (E): C 179.891 179.891 178.853 1.038 RESID 62 (E): CA 61.030 61.030 59.635 1.395 RESID 62 (E): CB 29.784 29.784 28.964 0.820 RESID 62 (E): H 9.539 9.539 8.650 0.889 RESID 63 (T): N 108.917 108.917 112.246 -3.329 RESID 63 (T): HA 4.334 4.334 4.182 0.152 RESID 63 (T): C 177.676 177.676 176.388 1.288 RESID 63 (T): CA 63.270 63.270 65.601 -2.331 RESID 63 (T): CB 69.394 69.394 68.211 1.183 RESID 63 (T): H 7.020 7.020 8.397 -1.377 RESID 64 (L): N 122.453 122.453 121.240 1.213 RESID 64 (L): HA 3.795 3.795 4.006 -0.211 RESID 64 (L): C 178.677 178.677 178.762 -0.085 RESID 64 (L): CA 58.403 58.403 57.111 1.292 RESID 64 (L): CB 42.505 42.505 41.663 0.842 RESID 64 (L): H 8.486 8.486 7.416 1.070 RESID 65 (M): N 118.821 118.821 118.529 0.292 RESID 65 (M): HA 3.612 3.612 3.977 -0.365 RESID 65 (M): C 177.829 177.829 178.881 -1.052 RESID 65 (M): CA 58.337 58.337 59.499 -1.162 RESID 65 (M): CB 32.070 32.070 32.081 -0.011 RESID 65 (M): H 8.201 8.201 7.440 0.761 RESID 66 (E): N 118.013 118.013 118.400 -0.387 RESID 66 (E): HA 4.329 4.329 4.145 0.184 RESID 66 (E): C 177.843 177.843 178.697 -0.854 RESID 66 (E): CA 58.500 58.500 59.041 -0.541 RESID 66 (E): CB 31.176 31.176 28.942 2.233 RESID 66 (E): H 6.614 6.614 7.932 -1.318 RESID 67 (Y): N 121.476 121.476 120.435 1.041 RESID 67 (Y): HA 3.958 3.958 4.101 -0.143 RESID 67 (Y): C 177.174 177.174 177.512 -0.338 RESID 67 (Y): CA 60.431 60.431 60.608 -0.177 RESID 67 (Y): CB 40.597 40.597 38.423 2.174 RESID 67 (Y): H 8.055 8.055 7.183 0.872 RESID 68 (L): N 111.349 111.349 118.730 -7.381 RESID 68 (L): HA 2.573 2.573 3.933 -1.360 RESID 68 (L): C 176.974 176.974 178.414 -1.440 RESID 68 (L): CA 55.952 55.952 56.821 -0.869 RESID 68 (L): CB 29.589 29.589 41.810 -12.221 RESID 68 (L): H 8.057 8.057 8.436 -0.379 RESID 69 (E): N 119.386 119.386 117.925 1.461 RESID 69 (E): HA 3.823 3.823 4.415 -0.592 RESID 69 (E): C 176.671 176.671 176.608 0.063 RESID 69 (E): CA 58.972 58.972 57.855 1.117 RESID 69 (E): CB 29.991 29.991 30.309 -0.318 RESID 69 (E): H 6.780 6.780 7.975 -1.195 RESID 70 (N): N 105.939 105.939 116.491 -10.552 RESID 70 (N): HA 4.335 4.335 4.893 -0.558 RESID 70 (N): CA 52.079 52.079 51.929 0.150 RESID 70 (N): CB 38.200 38.200 38.950 -0.750 RESID 70 (N): H 6.648 6.648 7.273 -0.625 RESID 71 (P): HA 5.411 5.411 3.045 2.366 RESID 71 (P): C 178.905 178.905 177.918 0.987 RESID 71 (P): CA 68.134 68.134 64.747 3.387 RESID 71 (P): CB 34.099 34.099 31.571 2.528 RESID 72 (K): N 115.879 115.879 117.315 -1.436 RESID 72 (K): HA 5.203 5.203 4.059 1.144 RESID 72 (K): C 178.668 178.668 178.721 -0.053 RESID 72 (K): CA 59.533 59.533 58.808 0.725 RESID 72 (K): CB 33.194 33.194 31.834 1.360 RESID 72 (K): H 9.396 9.396 8.325 1.071 RESID 73 (K): N 119.836 119.836 117.681 2.155 RESID 73 (K): HA 4.453 4.453 4.049 0.404 RESID 73 (K): C 179.369 179.369 178.668 0.701 RESID 73 (K): CA 58.516 58.516 58.850 -0.334 RESID 73 (K): CB 33.855 33.855 32.150 1.705 RESID 73 (K): H 7.781 7.781 7.993 -0.212 RESID 74 (Y): N 120.782 120.782 118.852 1.930 RESID 74 (Y): HA 4.732 4.732 4.403 0.329 RESID 74 (Y): C 176.660 176.660 176.863 -0.203 RESID 74 (Y): CA 62.128 62.128 61.019 1.109 RESID 74 (Y): CB 40.920 40.920 39.916 1.004 RESID 74 (Y): H 8.096 8.096 7.630 0.466 RESID 75 (I): N 115.452 115.452 116.543 -1.091 RESID 75 (I): CA 60.018 60.018 58.560 1.458 RESID 75 (I): H 9.422 9.422 7.821 1.601 RESID 76 (P): HA 5.179 5.179 4.339 0.840 RESID 76 (P): C 179.422 179.422 177.505 1.917 RESID 76 (P): CA 64.964 64.964 64.316 0.648 RESID 76 (P): CB 31.841 31.841 31.918 -0.077 RESID 77 (G): N 111.897 111.897 112.234 -0.337 RESID 77 (G): C 176.491 176.491 174.562 1.929 RESID 77 (G): CA 45.161 45.161 44.788 0.373 RESID 77 (G): H 9.324 9.324 8.378 0.946 RESID 78 (T): N 115.453 115.453 117.606 -2.153 RESID 78 (T): HA 5.253 5.253 4.272 0.981 RESID 78 (T): C 173.519 173.519 174.963 -1.444 RESID 78 (T): CA 62.269 62.269 62.964 -0.695 RESID 78 (T): CB 71.000 71.000 69.885 1.115 RESID 78 (T): H 8.977 8.977 7.831 1.146 RESID 79 (K): N 124.047 124.047 129.295 -5.248 RESID 79 (K): HA 4.906 4.906 4.314 0.592 RESID 79 (K): C 175.167 175.167 175.253 -0.086 RESID 79 (K): CA 55.692 55.692 56.805 -1.113 RESID 79 (K): CB 32.367 32.367 31.619 0.748 RESID 79 (K): H 8.233 8.233 8.878 -0.645 RESID 80 (M): N 123.146 123.146 122.721 0.425 RESID 80 (M): HA 2.801 2.801 4.619 -1.818 RESID 80 (M): C 175.469 175.469 173.548 1.921 RESID 80 (M): CA 64.697 64.697 55.558 9.139 RESID 80 (M): CB 33.818 33.818 34.308 -0.490 RESID 80 (M): H 9.208 9.208 7.902 1.306 RESID 81 (I): N 135.607 135.607 126.787 8.820 RESID 81 (I): HA 5.050 5.050 4.419 0.631 RESID 81 (I): C 175.576 175.576 174.807 0.769 RESID 81 (I): CA 61.361 61.361 61.700 -0.339 RESID 81 (I): CB 35.892 35.892 38.327 -2.435 RESID 81 (I): H 8.516 8.516 8.410 0.106 RESID 82 (F): N 126.603 126.603 127.196 -0.593 RESID 82 (F): HA 3.520 3.520 4.904 -1.384 RESID 82 (F): CA 59.849 59.849 57.804 2.045 RESID 82 (F): CB 44.420 44.420 39.825 4.595 RESID 82 (F): H 8.928 8.928 8.271 0.657 RESID 83 (A): CB 40.141 40.141 20.157 19.983 RESID 84 (G): N 100.443 100.443 109.044 -8.601 RESID 84 (G): C 172.206 172.206 173.613 -1.407 RESID 84 (G): CA 43.506 43.506 44.440 -0.934 RESID 84 (G): H 4.719 4.719 8.223 -3.504 RESID 85 (I): N 121.145 121.145 118.743 2.402 RESID 85 (I): HA 3.841 3.841 4.238 -0.397 RESID 85 (I): C 175.135 175.135 175.898 -0.763 RESID 85 (I): CA 59.341 59.341 60.465 -1.124 RESID 85 (I): CB 39.221 39.221 41.053 -1.832 RESID 85 (I): H 7.972 7.972 7.831 0.141 RESID 86 (K): N 127.686 127.686 124.597 3.089 RESID 86 (K): HA 3.935 3.935 4.465 -0.530 RESID 86 (K): C 178.878 178.878 176.921 1.957 RESID 86 (K): CA 58.742 58.742 56.775 1.967 RESID 86 (K): CB 32.805 32.805 33.574 -0.769 RESID 86 (K): H 8.407 8.407 8.482 -0.075 RESID 87 (K): N 120.624 120.624 120.568 0.056 RESID 87 (K): HA 4.125 4.125 4.467 -0.342 RESID 87 (K): CA 57.666 57.666 55.468 2.198 RESID 87 (K): H 8.192 8.192 8.294 -0.102 RESID 88 (K): N 129.496 129.496 122.916 6.580 RESID 88 (K): HA 3.470 3.470 3.996 -0.526 RESID 88 (K): C 178.422 178.422 178.051 0.371 RESID 88 (K): CA 60.893 60.893 60.761 0.132 RESID 88 (K): CB 32.773 32.773 31.996 0.777 RESID 88 (K): H 8.953 8.953 8.918 0.035 RESID 89 (T): N 110.431 110.431 111.934 -1.503 RESID 89 (T): HA 3.886 3.886 4.132 -0.246 RESID 89 (T): C 176.160 176.160 177.007 -0.847 RESID 89 (T): CA 65.219 65.219 65.444 -0.225 RESID 89 (T): CB 68.202 68.202 67.768 0.434 RESID 89 (T): H 8.168 8.168 8.278 -0.110 RESID 90 (E): N 119.164 119.164 122.390 -3.226 RESID 90 (E): HA 3.942 3.942 4.021 -0.079 RESID 90 (E): C 178.756 178.756 178.897 -0.141 RESID 90 (E): CA 58.680 58.680 60.251 -1.571 RESID 90 (E): CB 30.317 30.317 29.405 0.912 RESID 90 (E): H 6.051 6.051 8.542 -2.491 RESID 91 (R): N 117.465 117.465 117.086 0.379 RESID 91 (R): HA 3.179 3.179 4.127 -0.948 RESID 91 (R): C 177.637 177.637 178.488 -0.851 RESID 91 (R): CA 61.720 61.720 59.160 2.560 RESID 91 (R): CB 31.311 31.311 29.923 1.388 RESID 91 (R): H 7.096 7.096 7.474 -0.378 RESID 92 (E): N 118.048 118.048 121.061 -3.013 RESID 92 (E): HA 3.533 3.533 4.093 -0.560 RESID 92 (E): C 180.174 180.174 178.588 1.586 RESID 92 (E): CA 59.783 59.783 59.379 0.404 RESID 92 (E): CB 29.837 29.837 29.183 0.654 RESID 92 (E): H 8.252 8.252 8.783 -0.531 RESID 93 (D): N 123.093 123.093 120.091 3.002 RESID 93 (D): HA 4.454 4.454 4.490 -0.036 RESID 93 (D): C 177.791 177.791 178.694 -0.903 RESID 93 (D): CA 58.371 58.371 57.352 1.019 RESID 93 (D): CB 39.567 39.567 40.438 -0.871 RESID 93 (D): H 8.177 8.177 8.419 -0.242 RESID 94 (L): N 121.052 121.052 121.370 -0.318 RESID 94 (L): HA 3.772 3.772 4.216 -0.444 RESID 94 (L): C 178.413 178.413 178.692 -0.279 RESID 94 (L): CA 58.472 58.472 57.843 0.629 RESID 94 (L): CB 41.515 41.515 41.986 -0.471 RESID 94 (L): H 7.942 7.942 7.831 0.111 RESID 95 (I): N 119.807 119.807 119.265 0.542 RESID 95 (I): HA 3.070 3.070 3.796 -0.726 RESID 95 (I): C 176.377 176.377 177.522 -1.145 RESID 95 (I): CA 66.087 66.087 65.564 0.523 RESID 95 (I): CB 37.798 37.798 37.633 0.166 RESID 95 (I): H 8.388 8.388 8.410 -0.022 RESID 96 (A): N 123.152 123.152 123.876 -0.724 RESID 96 (A): HA 3.891 3.891 3.947 -0.056 RESID 96 (A): C 180.944 180.944 179.174 1.770 RESID 96 (A): CA 55.411 55.411 55.017 0.395 RESID 96 (A): CB 17.600 17.600 18.347 -0.747 RESID 96 (A): H 7.768 7.768 8.303 -0.535 RESID 97 (Y): N 118.271 118.271 119.614 -1.343 RESID 97 (Y): HA 4.124 4.124 4.165 -0.041 RESID 97 (Y): C 176.502 176.502 177.299 -0.797 RESID 97 (Y): CA 62.043 62.043 60.973 1.070 RESID 97 (Y): CB 37.649 37.649 38.751 -1.102 RESID 97 (Y): H 7.909 7.909 7.848 0.061 RESID 98 (L): N 119.198 119.198 120.227 -1.029 RESID 98 (L): HA 3.317 3.317 3.508 -0.191 RESID 98 (L): C 179.347 179.347 179.124 0.223 RESID 98 (L): CA 57.975 57.975 58.405 -0.430 RESID 98 (L): CB 42.100 42.100 41.707 0.393 RESID 98 (L): H 8.706 8.706 8.566 0.140 RESID 99 (K): N 124.160 124.160 118.450 5.710 RESID 99 (K): HA 2.469 2.469 3.343 -0.874 RESID 99 (K): C 177.135 177.135 177.766 -0.631 RESID 99 (K): CA 59.569 59.569 58.870 0.699 RESID 99 (K): CB 32.273 32.273 31.847 0.426 RESID 99 (K): H 8.801 8.801 8.010 0.791 RESID 100 (K): N 117.416 117.416 117.115 0.301 RESID 100 (K): HA 4.058 4.058 4.063 -0.005 RESID 100 (K): C 178.925 178.925 178.303 0.622 RESID 100 (K): CA 58.206 58.206 58.200 0.006 RESID 100 (K): CB 33.716 33.716 32.842 0.874 RESID 100 (K): H 6.728 6.728 7.304 -0.576 RESID 101 (A): N 119.942 119.942 120.657 -0.715 RESID 101 (A): HA 4.017 4.017 4.132 -0.115 RESID 101 (A): C 180.023 180.023 178.919 1.104 RESID 101 (A): CA 55.191 55.191 54.357 0.834 RESID 101 (A): CB 19.281 19.281 18.037 1.244 RESID 101 (A): H 8.600 8.600 7.865 0.735 RESID 102 (T): N 102.435 102.435 110.116 -7.681 RESID 102 (T): HA 4.580 4.580 4.337 0.243 RESID 102 (T): C 173.419 173.419 175.228 -1.809 RESID 102 (T): CA 62.434 62.434 63.562 -1.128 RESID 102 (T): CB 69.700 69.700 68.996 0.704 RESID 102 (T): H 7.874 7.874 8.122 -0.248 RESID 103 (N): N 119.206 119.206 117.303 1.903 RESID 103 (N): HA 4.922 4.922 4.734 0.188 RESID 103 (N): C 174.247 174.247 174.909 -0.662 RESID 103 (N): CA 53.053 53.053 53.989 -0.936 RESID 103 (N): CB 42.095 42.095 39.895 2.200 RESID 103 (N): H 7.110 7.110 7.994 -0.884 N HA C CA CB H RESID 3 (V): -0.374 -0.320 0.801 0.943 0.337 0.396 RESID 4 (E): 0.056 -0.159 2.028 -0.937 0.739 -0.526 RESID 5 (K): 1.742 -0.279 1.868 1.355 1.090 -0.272 RESID 6 (G): -0.636 ----- -1.048 -0.009 ----- -0.200 RESID 7 (K): 2.943 -0.305 0.011 0.921 0.392 0.475 RESID 8 (K): -2.466 -0.191 0.674 0.369 0.149 -0.386 RESID 9 (I): 0.965 -0.453 -1.172 0.300 0.082 -0.811 RESID 10 (F): 0.274 -0.930 1.784 2.134 0.069 0.758 RESID 11 (V): 5.677 0.534 1.354 1.607 0.791 0.750 RESID 12 (Q): 2.045 -0.142 1.299 2.115 0.288 0.263 RESID 13 (K): -5.477 -0.298 -0.245 -0.467 1.237 0.487 RESID 14 (C): -1.572 -0.218 2.145 -3.982 9.645 0.502 RESID 15 (A): 0.776 2.318 -0.981 1.100 3.152 0.353 RESID 16 (Q): 0.919 0.784 2.008 1.168 0.405 1.457 RESID 17 (C): -0.228 0.984 2.597 1.409 9.471 1.917 RESID 18 (X): -9879.710 ----- -9820.920 -9921.700 ----- -9987.250 RESID 19 (T): 2.239 1.514 1.621 -1.061 1.860 1.789 RESID 20 (V): -4.986 1.233 ----- -1.249 3.872 0.433 RESID 21 (E): ----- -0.388 2.563 4.480 -1.288 1.666 RESID 22 (K): 0.702 -0.002 1.125 0.762 -0.218 0.662 RESID 23 (G): 6.972 ----- 0.753 0.296 ----- 1.794 RESID 24 (G): 0.249 ----- -0.287 0.788 ----- 0.152 RESID 25 (K): -1.935 -0.243 4.381 1.782 -0.902 0.439 RESID 26 (H): -0.444 0.439 2.065 0.408 1.605 0.729 RESID 27 (K): -0.389 0.047 ----- 0.218 ----- -0.027 RESID 28 (T): ----- -0.989 -0.821 3.312 0.940 -1.229 RESID 29 (G): -4.695 ----- ----- -5.877 ----- -0.786 RESID 30 (P): ----- -0.869 2.547 -1.315 -3.507 ----- RESID 31 (N): 8.334 1.376 1.064 3.569 3.206 3.316 RESID 32 (L): 1.604 0.635 -0.975 1.307 4.861 1.025 RESID 33 (H): 0.349 ----- 1.847 4.726 ----- 0.691 RESID 34 (G): 1.795 ----- -0.197 0.442 ----- 0.354 RESID 35 (L): -3.143 -0.774 -0.077 0.479 2.363 -0.830 RESID 36 (F): -3.965 -0.799 1.279 0.699 0.377 0.323 RESID 37 (G): -0.399 ----- -0.395 0.606 ----- 0.497 RESID 38 (R): 2.005 0.310 -0.250 0.142 2.409 -0.092 RESID 39 (K): -0.113 1.157 1.551 0.394 0.673 -0.087 RESID 40 (T): -1.659 -0.053 2.300 -0.681 0.023 -0.095 RESID 41 (G): 0.800 ----- 1.339 0.616 ----- 0.576 RESID 42 (Q): -3.813 0.047 0.985 -0.176 -0.242 -0.571 RESID 43 (A): 0.694 0.122 ----- 0.842 0.199 -0.224 RESID 45 (G): ----- ----- 0.190 1.247 ----- 0.762 RESID 46 (F): 0.458 -1.112 -0.491 -0.148 -2.189 -0.562 RESID 47 (T): 1.186 -0.427 -1.537 -0.798 -0.341 -0.646 RESID 48 (Y): 1.847 -0.417 2.566 -1.762 2.493 0.122 RESID 49 (T): 1.223 -0.402 1.010 1.807 -0.050 1.192 RESID 50 (D): -0.052 -0.100 0.742 -0.060 -0.780 -0.130 RESID 51 (A): -0.410 0.034 1.023 0.786 0.868 -0.247 RESID 52 (N): 2.047 -0.030 1.517 0.189 1.884 0.902 RESID 53 (K): 1.400 -0.300 0.817 1.490 0.395 0.378 RESID 54 (N): -3.295 0.189 0.877 -0.454 0.808 0.438 RESID 55 (K): 5.474 0.441 2.321 1.654 0.733 -0.513 RESID 56 (G): -2.488 ----- 0.941 1.303 ----- -0.400 RESID 57 (I): -3.447 0.016 0.866 -1.372 0.576 -0.642 RESID 58 (T): 0.807 -0.110 0.869 0.872 0.143 0.122 RESID 59 (W): 2.558 0.255 -1.763 1.030 1.343 0.736 RESID 60 (K): -1.786 -0.426 -1.931 0.053 -1.046 -0.768 RESID 61 (E): 2.236 -0.722 0.144 3.508 -0.811 1.514 RESID 62 (E): -2.723 -0.247 1.038 1.395 0.820 0.889 RESID 63 (T): -3.329 0.152 1.288 -2.331 1.183 -1.377 RESID 64 (L): 1.213 -0.211 -0.085 1.292 0.842 1.070 RESID 65 (M): 0.292 -0.365 -1.052 -1.162 -0.011 0.761 RESID 66 (E): -0.387 0.184 -0.854 -0.541 2.233 -1.318 RESID 67 (Y): 1.041 -0.143 -0.338 -0.177 2.174 0.872 RESID 68 (L): -7.381 -1.360 -1.440 -0.869 -12.221 -0.379 RESID 69 (E): 1.461 -0.592 0.063 1.117 -0.318 -1.195 RESID 70 (N): -10.552 -0.558 ----- 0.150 -0.750 -0.625 RESID 71 (P): ----- 2.366 0.987 3.387 2.528 ----- RESID 72 (K): -1.436 1.144 -0.053 0.725 1.360 1.071 RESID 73 (K): 2.155 0.404 0.701 -0.334 1.705 -0.212 RESID 74 (Y): 1.930 0.329 -0.203 1.109 1.004 0.466 RESID 75 (I): -1.091 ----- ----- 1.458 ----- 1.601 RESID 76 (P): ----- 0.840 1.917 0.648 -0.077 ----- RESID 77 (G): -0.337 ----- 1.929 0.373 ----- 0.946 RESID 78 (T): -2.153 0.981 -1.444 -0.695 1.115 1.146 RESID 79 (K): -5.248 0.592 -0.086 -1.113 0.748 -0.645 RESID 80 (M): 0.425 -1.818 1.921 9.139 -0.490 1.306 RESID 81 (I): 8.820 0.631 0.769 -0.339 -2.435 0.106 RESID 82 (F): -0.593 -1.384 ----- 2.045 4.595 0.657 RESID 83 (A): ----- ----- ----- ----- 19.983 ----- RESID 84 (G): -8.601 ----- -1.407 -0.934 ----- -3.504 RESID 85 (I): 2.402 -0.397 -0.763 -1.124 -1.832 0.141 RESID 86 (K): 3.089 -0.530 1.957 1.967 -0.769 -0.075 RESID 87 (K): 0.056 -0.342 ----- 2.198 ----- -0.102 RESID 88 (K): 6.580 -0.526 0.371 0.132 0.777 0.035 RESID 89 (T): -1.503 -0.246 -0.847 -0.225 0.434 -0.110 RESID 90 (E): -3.226 -0.079 -0.141 -1.571 0.912 -2.491 RESID 91 (R): 0.379 -0.948 -0.851 2.560 1.388 -0.378 RESID 92 (E): -3.013 -0.560 1.586 0.404 0.654 -0.531 RESID 93 (D): 3.002 -0.036 -0.903 1.019 -0.871 -0.242 RESID 94 (L): -0.318 -0.444 -0.279 0.629 -0.471 0.111 RESID 95 (I): 0.542 -0.726 -1.145 0.523 0.166 -0.022 RESID 96 (A): -0.724 -0.056 1.770 0.395 -0.747 -0.535 RESID 97 (Y): -1.343 -0.041 -0.797 1.070 -1.102 0.061 RESID 98 (L): -1.029 -0.191 0.223 -0.430 0.393 0.140 RESID 99 (K): 5.710 -0.874 -0.631 0.699 0.426 0.791 RESID 100 (K): 0.301 -0.005 0.622 0.006 0.874 -0.576 RESID 101 (A): -0.715 -0.115 1.104 0.834 1.244 0.735 RESID 102 (T): -7.681 0.243 -1.809 -1.128 0.704 -0.248 RESID 103 (N): 1.903 0.188 -0.662 -0.936 2.200 -0.884 DATA CS_STAT_INFO N RMS: 1019.019 ppm Count: 94 Average Difference: 105.171 +/- 1019.012 ppm DATA CS_STAT_INFO HA RMS: 0.705 ppm Count: 108 Average Difference: 0.058 +/- 0.705 ppm DATA CS_STAT_INFO C RMS: 1023.903 ppm Count: 92 Average Difference: 106.254 +/- 1023.955 ppm DATA CS_STAT_INFO CA RMS: 992.171 ppm Count: 100 Average Difference: 98.680 +/- 992.225 ppm DATA CS_STAT_INFO CB RMS: 3.304 ppm Count: 85 Average Difference: -0.927 +/- 3.191 ppm DATA CS_STAT_INFO HN RMS: 1014.052 ppm Count: 97 Average Difference: 102.795 +/- 1014.069 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 125.654 -0.327 RESID 2 (D): HA 4.746 4.746 5.040 -0.294 RESID 2 (D): C 176.061 176.061 175.878 0.183 RESID 2 (D): CA 53.144 53.144 53.247 -0.103 RESID 2 (D): CB 42.761 42.761 42.808 -0.047 RESID 2 (D): H 9.430 9.430 8.163 1.267 RESID 3 (V): N 124.442 124.442 124.872 -0.430 RESID 3 (V): HA 3.447 3.447 3.808 -0.361 RESID 3 (V): C 177.705 177.705 176.826 0.879 RESID 3 (V): CA 66.460 66.460 65.386 1.073 RESID 3 (V): CB 32.669 32.669 32.370 0.299 RESID 3 (V): H 8.549 8.549 8.761 -0.212 RESID 4 (E): N 120.767 120.767 120.807 -0.040 RESID 4 (E): HA 4.008 4.008 4.176 -0.168 RESID 4 (E): C 180.435 180.435 178.360 2.075 RESID 4 (E): CA 59.058 59.058 60.023 -0.965 RESID 4 (E): CB 29.700 29.700 28.962 0.738 RESID 4 (E): H 8.068 8.068 8.623 -0.555 RESID 5 (K): N 121.422 121.422 119.605 1.817 RESID 5 (K): HA 3.856 3.856 4.148 -0.292 RESID 5 (K): C 180.659 180.659 178.807 1.852 RESID 5 (K): CA 59.831 59.831 58.428 1.403 RESID 5 (K): CB 33.106 33.106 32.012 1.094 RESID 5 (K): H 8.022 8.022 8.304 -0.282 RESID 6 (G): N 107.678 107.678 108.399 -0.721 RESID 6 (G): C 174.426 174.426 175.472 -1.046 RESID 6 (G): CA 46.997 46.997 47.001 -0.004 RESID 6 (G): H 8.587 8.587 8.809 -0.222 RESID 7 (K): N 124.439 124.439 121.489 2.950 RESID 7 (K): HA 2.232 2.232 2.549 -0.317 RESID 7 (K): C 177.774 177.774 177.722 0.052 RESID 7 (K): CA 59.470 59.470 58.538 0.931 RESID 7 (K): CB 32.288 32.288 31.908 0.380 RESID 7 (K): H 7.978 7.978 7.502 0.476 RESID 8 (K): N 117.447 117.447 119.932 -2.485 RESID 8 (K): HA 3.850 3.850 4.033 -0.183 RESID 8 (K): C 179.607 179.607 178.947 0.660 RESID 8 (K): CA 59.706 59.706 59.356 0.350 RESID 8 (K): CB 32.498 32.498 32.335 0.163 RESID 8 (K): H 6.903 6.903 7.301 -0.398 RESID 9 (I): N 119.415 119.415 118.339 1.076 RESID 9 (I): HA 3.480 3.480 3.938 -0.459 RESID 9 (I): C 177.247 177.247 178.447 -1.200 RESID 9 (I): CA 64.988 64.988 64.705 0.283 RESID 9 (I): CB 37.682 37.682 37.612 0.070 RESID 9 (I): H 7.492 7.492 8.271 -0.779 RESID 10 (F): N 121.305 121.305 121.074 0.231 RESID 10 (F): HA 3.416 3.416 4.322 -0.906 RESID 10 (F): C 178.987 178.987 177.265 1.722 RESID 10 (F): CA 63.111 63.111 60.955 2.156 RESID 10 (F): CB 39.903 39.903 39.797 0.106 RESID 10 (F): H 8.371 8.371 7.585 0.786 RESID 11 (V): N 121.877 121.877 116.331 5.546 RESID 11 (V): HA 3.818 3.818 3.254 0.564 RESID 11 (V): C 177.919 177.919 176.566 1.353 RESID 11 (V): CA 66.838 66.838 65.294 1.544 RESID 11 (V): CB 32.371 32.371 31.539 0.832 RESID 11 (V): H 8.840 8.840 8.206 0.634 RESID 12 (Q): N 117.713 117.713 115.542 2.171 RESID 12 (Q): HA 4.107 4.107 4.244 -0.137 RESID 12 (Q): C 178.518 178.518 177.224 1.294 RESID 12 (Q): CA 58.951 58.951 56.837 2.114 RESID 12 (Q): CB 29.917 29.917 29.651 0.266 RESID 12 (Q): H 7.801 7.801 7.534 0.267 RESID 13 (K): N 112.840 112.840 118.378 -5.538 RESID 13 (K): HA 4.286 4.286 4.550 -0.264 RESID 13 (K): C 176.952 176.952 177.246 -0.294 RESID 13 (K): CA 56.950 56.950 57.941 -0.991 RESID 13 (K): CB 35.089 35.089 34.021 1.068 RESID 13 (K): H 8.435 8.435 7.916 0.519 RESID 14 (C): N 115.465 115.465 117.129 -1.664 RESID 14 (C): HA 4.420 4.420 4.607 -0.187 RESID 14 (C): C 178.611 178.611 176.600 2.011 RESID 14 (C): CA 55.043 55.043 59.319 -4.276 RESID 14 (C): CB 37.820 37.820 27.841 9.979 RESID 14 (C): H 8.059 8.059 7.537 0.522 RESID 15 (A): N 123.801 123.801 123.060 0.741 RESID 15 (A): HA 5.926 5.926 3.558 2.368 RESID 15 (A): C 178.892 178.892 179.716 -0.824 RESID 15 (A): CA 55.549 55.549 54.537 1.012 RESID 15 (A): CB 20.741 20.741 17.413 3.328 RESID 15 (A): H 8.081 8.081 7.656 0.425 RESID 16 (Q): N 117.766 117.766 116.845 0.921 RESID 16 (Q): HA 4.677 4.677 3.890 0.787 RESID 16 (Q): C 178.004 178.004 176.020 1.984 RESID 16 (Q): CA 59.499 59.499 58.306 1.193 RESID 16 (Q): CB 29.153 29.153 28.737 0.416 RESID 16 (Q): H 9.882 9.882 8.403 1.479 RESID 17 (C): N 114.749 114.749 115.894 -1.145 RESID 17 (C): HA 5.968 5.968 4.883 1.085 RESID 17 (C): C 175.926 175.926 173.181 2.745 RESID 17 (C): CA 58.348 58.348 56.856 1.492 RESID 17 (C): CB 36.453 36.453 26.632 9.821 RESID 17 (C): H 9.567 9.567 7.631 1.936 RESID 18 (X): N 119.043 119.043 9998.800 -9879.760 RESID 18 (X): C 177.337 177.337 9998.080 -9820.740 RESID 18 (X): CA 77.285 77.285 9998.980 -9921.700 RESID 18 (X): H 10.857 10.857 9998.110 -9987.250 RESID 19 (T): N 114.199 114.199 110.926 3.273 RESID 19 (T): HA 6.203 6.203 4.603 1.600 RESID 19 (T): C 176.450 176.450 175.114 1.336 RESID 19 (T): CA 61.172 61.172 61.956 -0.784 RESID 19 (T): CB 73.084 73.084 71.299 1.785 RESID 19 (T): H 10.573 10.573 8.640 1.933 RESID 20 (V): N 112.153 112.153 115.621 -3.468 RESID 20 (V): HA 4.974 4.974 3.701 1.273 RESID 20 (V): CA 62.595 62.595 63.424 -0.829 RESID 20 (V): CB 33.146 33.146 29.666 3.480 RESID 20 (V): H 8.850 8.850 8.199 0.651 RESID 21 (E): HA 4.623 4.623 4.921 -0.298 RESID 21 (E): C 178.385 178.385 176.784 1.601 RESID 21 (E): CA 57.443 57.443 53.187 4.256 RESID 21 (E): CB 30.716 30.716 32.116 -1.400 RESID 21 (E): H 9.468 9.468 7.861 1.607 RESID 22 (K): N 127.291 127.291 126.653 0.638 RESID 22 (K): HA 3.362 3.362 3.745 -0.383 RESID 22 (K): C 178.455 178.455 177.650 0.805 RESID 22 (K): CA 58.772 58.772 57.785 0.987 RESID 22 (K): CB 31.922 31.922 31.576 0.346 RESID 22 (K): H 9.046 9.046 8.722 0.324 RESID 23 (G): N 118.212 118.212 111.455 6.757 RESID 23 (G): C 175.300 175.300 174.014 1.286 RESID 23 (G): CA 45.495 45.495 44.979 0.516 RESID 23 (G): H 9.382 9.382 8.017 1.365 RESID 24 (G): N 108.270 108.270 108.652 -0.382 RESID 24 (G): C 173.098 173.098 172.958 0.140 RESID 24 (G): CA 45.296 45.296 44.346 0.950 RESID 24 (G): H 8.248 8.248 8.218 0.030 RESID 25 (K): N 119.305 119.305 119.935 -0.630 RESID 25 (K): HA 4.226 4.226 4.702 -0.476 RESID 25 (K): C 179.741 179.741 175.118 4.623 RESID 25 (K): CA 56.405 56.405 54.645 1.760 RESID 25 (K): CB 34.069 34.069 34.460 -0.391 RESID 25 (K): H 8.771 8.771 8.384 0.387 RESID 26 (H): N 122.542 122.542 122.593 -0.051 RESID 26 (H): HA 5.015 5.015 4.683 0.332 RESID 26 (H): C 176.472 176.472 174.802 1.670 RESID 26 (H): CA 56.321 56.321 55.960 0.361 RESID 26 (H): CB 31.291 31.291 29.610 1.681 RESID 26 (H): H 8.819 8.819 8.749 0.070 RESID 27 (K): N 126.438 126.438 127.461 -1.023 RESID 27 (K): HA 4.640 4.640 4.438 0.202 RESID 27 (K): CA 55.438 55.438 55.210 0.228 RESID 27 (K): H 8.140 8.140 8.029 0.111 RESID 28 (T): HA 3.037 3.037 4.164 -1.127 RESID 28 (T): C 172.334 172.334 172.811 -0.477 RESID 28 (T): CA 66.405 66.405 63.340 3.065 RESID 28 (T): CB 69.165 69.165 68.002 1.163 RESID 28 (T): H 7.895 7.895 8.994 -1.099 RESID 29 (G): N 100.174 100.174 104.379 -4.205 RESID 29 (G): CA 37.770 37.770 43.769 -5.999 RESID 29 (G): H 6.934 6.934 7.510 -0.576 RESID 30 (P): HA 3.711 3.711 4.551 -0.840 RESID 30 (P): C 178.203 178.203 176.045 2.158 RESID 30 (P): CA 60.233 60.233 61.539 -1.306 RESID 30 (P): CB 29.826 29.826 32.768 -2.942 RESID 31 (N): N 127.641 127.641 120.511 7.130 RESID 31 (N): HA 5.911 5.911 4.513 1.398 RESID 31 (N): C 177.382 177.382 176.127 1.255 RESID 31 (N): CA 56.396 56.396 53.175 3.221 RESID 31 (N): CB 41.700 41.700 39.033 2.667 RESID 31 (N): H 11.549 11.549 8.627 2.922 RESID 32 (L): N 122.593 122.593 123.290 -0.697 RESID 32 (L): HA 4.966 4.966 4.234 0.732 RESID 32 (L): C 175.707 175.707 176.178 -0.471 RESID 32 (L): CA 54.644 54.644 53.037 1.607 RESID 32 (L): CB 44.788 44.788 40.051 4.737 RESID 32 (L): H 9.534 9.534 8.623 0.911 RESID 33 (H): N 120.713 120.713 120.017 0.696 RESID 33 (H): C 178.262 178.262 176.703 1.559 RESID 33 (H): CA 61.802 61.802 57.156 4.646 RESID 33 (H): H 8.070 8.070 7.061 1.009 RESID 34 (G): N 115.406 115.406 113.428 1.978 RESID 34 (G): C 174.580 174.580 174.955 -0.375 RESID 34 (G): CA 46.358 46.358 46.082 0.276 RESID 34 (G): H 8.969 8.969 8.545 0.424 RESID 35 (L): N 117.613 117.613 120.640 -3.027 RESID 35 (L): HA 3.593 3.593 4.257 -0.664 RESID 35 (L): C 177.238 177.238 177.370 -0.132 RESID 35 (L): CA 58.403 58.403 57.656 0.747 RESID 35 (L): CB 44.635 44.635 42.161 2.474 RESID 35 (L): H 7.114 7.114 7.893 -0.779 RESID 36 (F): N 112.666 112.666 116.022 -3.356 RESID 36 (F): HA 3.751 3.751 4.426 -0.675 RESID 36 (F): C 177.954 177.954 176.620 1.334 RESID 36 (F): CA 60.461 60.461 60.032 0.429 RESID 36 (F): CB 37.505 37.505 37.202 0.303 RESID 36 (F): H 8.604 8.604 8.165 0.439 RESID 37 (G): N 111.885 111.885 112.803 -0.918 RESID 37 (G): C 173.567 173.567 173.848 -0.281 RESID 37 (G): CA 45.263 45.263 44.730 0.533 RESID 37 (G): H 9.282 9.282 8.786 0.496 RESID 38 (R): N 124.259 124.259 122.012 2.247 RESID 38 (R): HA 4.618 4.618 4.368 0.250 RESID 38 (R): C 175.127 175.127 175.519 -0.392 RESID 38 (R): CA 55.524 55.524 55.374 0.150 RESID 38 (R): CB 33.658 33.658 31.710 1.948 RESID 38 (R): H 8.166 8.166 8.322 -0.156 RESID 39 (K): N 121.624 121.624 120.584 1.040 RESID 39 (K): HA 4.875 4.875 3.947 0.928 RESID 39 (K): C 177.594 177.594 176.292 1.302 RESID 39 (K): CA 55.876 55.876 55.902 -0.026 RESID 39 (K): CB 33.873 33.873 33.211 0.662 RESID 39 (K): H 8.066 8.066 8.059 0.007 RESID 40 (T): N 109.499 109.499 111.129 -1.630 RESID 40 (T): HA 4.139 4.139 4.110 0.029 RESID 40 (T): C 176.908 176.908 174.866 2.042 RESID 40 (T): CA 61.858 61.858 62.420 -0.562 RESID 40 (T): CB 69.194 69.194 69.117 0.077 RESID 40 (T): H 7.543 7.543 7.686 -0.143 RESID 41 (G): N 109.984 109.984 109.725 0.259 RESID 41 (G): C 174.930 174.930 173.861 1.069 RESID 41 (G): CA 46.206 46.206 45.563 0.643 RESID 41 (G): H 9.139 9.139 8.754 0.385 RESID 42 (Q): N 113.478 113.478 117.506 -4.028 RESID 42 (Q): HA 4.401 4.401 4.348 0.053 RESID 42 (Q): C 175.969 175.969 175.163 0.806 RESID 42 (Q): CA 54.940 54.940 55.136 -0.196 RESID 42 (Q): CB 30.233 30.233 30.555 -0.323 RESID 42 (Q): H 7.683 7.683 8.388 -0.705 RESID 43 (A): N 125.988 125.988 125.260 0.728 RESID 43 (A): HA 4.756 4.756 4.656 0.100 RESID 43 (A): CA 51.910 51.910 50.881 1.029 RESID 43 (A): CB 19.032 19.032 18.869 0.163 RESID 43 (A): H 8.037 8.037 8.191 -0.154 RESID 45 (G): C 172.874 172.874 172.169 0.705 RESID 45 (G): CA 46.173 46.173 44.748 1.425 RESID 45 (G): H 8.898 8.898 8.251 0.647 RESID 46 (F): N 120.026 120.026 121.870 -1.844 RESID 46 (F): HA 3.640 3.640 4.556 -0.916 RESID 46 (F): C 173.430 173.430 175.585 -2.155 RESID 46 (F): CA 56.857 56.857 57.159 -0.302 RESID 46 (F): CB 40.298 40.298 40.618 -0.320 RESID 46 (F): H 6.831 6.831 7.989 -1.158 RESID 47 (T): N 124.028 124.028 122.754 1.274 RESID 47 (T): HA 3.745 3.745 4.092 -0.347 RESID 47 (T): C 171.710 171.710 173.819 -2.109 RESID 47 (T): CA 61.398 61.398 61.578 -0.180 RESID 47 (T): CB 67.744 67.744 68.140 -0.396 RESID 47 (T): H 6.703 6.703 6.996 -0.293 RESID 48 (Y): N 127.004 127.004 127.283 -0.279 RESID 48 (Y): HA 4.079 4.079 4.533 -0.454 RESID 48 (Y): C 178.877 178.877 176.730 2.147 RESID 48 (Y): CA 57.975 57.975 59.327 -1.352 RESID 48 (Y): CB 41.924 41.924 39.297 2.627 RESID 48 (Y): H 7.958 7.958 7.809 0.149 RESID 49 (T): N 112.939 112.939 110.751 2.188 RESID 49 (T): HA 4.134 4.134 4.483 -0.349 RESID 49 (T): C 176.431 176.431 175.241 1.190 RESID 49 (T): CA 62.520 62.520 60.724 1.796 RESID 49 (T): CB 71.711 71.711 71.362 0.349 RESID 49 (T): H 9.604 9.604 8.573 1.031 RESID 50 (D): N 123.168 123.168 123.122 0.046 RESID 50 (D): HA 4.220 4.220 4.278 -0.058 RESID 50 (D): C 178.458 178.458 177.657 0.801 RESID 50 (D): CA 57.728 57.728 59.107 -1.379 RESID 50 (D): CB 39.986 39.986 40.733 -0.747 RESID 50 (D): H 8.830 8.830 9.014 -0.184 RESID 51 (A): N 120.162 120.162 120.045 0.117 RESID 51 (A): HA 4.155 4.155 4.087 0.068 RESID 51 (A): C 180.119 180.119 178.997 1.122 RESID 51 (A): CA 55.626 55.626 54.706 0.919 RESID 51 (A): CB 19.406 19.406 18.615 0.791 RESID 51 (A): H 8.043 8.043 8.396 -0.353 RESID 52 (N): N 117.588 117.588 115.518 2.070 RESID 52 (N): HA 4.661 4.661 4.667 -0.006 RESID 52 (N): C 179.386 179.386 177.835 1.551 RESID 52 (N): CA 55.377 55.377 55.090 0.287 RESID 52 (N): CB 40.692 40.692 38.843 1.849 RESID 52 (N): H 8.548 8.548 7.648 0.900 RESID 53 (K): N 121.697 121.697 120.729 0.968 RESID 53 (K): HA 3.723 3.723 4.103 -0.380 RESID 53 (K): C 177.884 177.884 177.826 0.058 RESID 53 (K): CA 59.869 59.869 58.615 1.254 RESID 53 (K): CB 32.737 32.737 32.170 0.567 RESID 53 (K): H 8.617 8.617 8.317 0.300 RESID 54 (N): N 113.128 113.128 117.263 -4.135 RESID 54 (N): HA 4.715 4.715 4.513 0.202 RESID 54 (N): C 176.487 176.487 175.387 1.100 RESID 54 (N): CA 53.587 53.587 54.249 -0.662 RESID 54 (N): CB 39.383 39.383 38.536 0.847 RESID 54 (N): H 8.155 8.155 7.886 0.269 RESID 55 (K): N 121.902 121.902 116.871 5.031 RESID 55 (K): HA 4.247 4.247 3.796 0.451 RESID 55 (K): C 178.095 178.095 176.511 1.584 RESID 55 (K): CA 58.631 58.631 56.760 1.871 RESID 55 (K): CB 30.548 30.548 29.836 0.712 RESID 55 (K): H 6.992 6.992 7.334 -0.342 RESID 56 (G): N 103.464 103.464 106.866 -3.402 RESID 56 (G): C 174.871 174.871 174.194 0.677 RESID 56 (G): CA 47.054 47.054 45.833 1.221 RESID 56 (G): H 7.814 7.814 8.419 -0.605 RESID 57 (I): N 111.554 111.554 115.225 -3.671 RESID 57 (I): HA 4.463 4.463 4.483 -0.020 RESID 57 (I): C 174.390 174.390 173.720 0.670 RESID 57 (I): CA 58.054 58.054 58.443 -0.389 RESID 57 (I): CB 41.305 41.305 40.457 0.848 RESID 57 (I): H 6.520 6.520 7.175 -0.655 RESID 58 (T): N 116.798 116.798 115.461 1.337 RESID 58 (T): HA 4.123 4.123 4.259 -0.136 RESID 58 (T): C 175.074 175.074 174.182 0.892 RESID 58 (T): CA 62.197 62.197 61.533 0.664 RESID 58 (T): CB 70.074 70.074 69.934 0.140 RESID 58 (T): H 8.234 8.234 8.151 0.083 RESID 59 (W): N 129.587 129.587 126.073 3.514 RESID 59 (W): HA 4.654 4.654 4.388 0.266 RESID 59 (W): C 174.014 174.014 176.132 -2.118 RESID 59 (W): CA 57.586 57.586 56.612 0.974 RESID 59 (W): CB 30.013 30.013 28.749 1.264 RESID 59 (W): H 8.719 8.719 8.307 0.412 RESID 60 (K): N 120.541 120.541 122.188 -1.647 RESID 60 (K): HA 4.267 4.267 4.699 -0.432 RESID 60 (K): C 174.984 174.984 176.724 -1.740 RESID 60 (K): CA 55.062 55.062 55.242 -0.180 RESID 60 (K): CB 34.414 34.414 35.442 -1.028 RESID 60 (K): H 7.963 7.963 8.787 -0.824 RESID 61 (E): N 123.394 123.394 121.285 2.109 RESID 61 (E): HA 3.605 3.605 4.273 -0.668 RESID 61 (E): C 178.295 178.295 178.122 0.173 RESID 61 (E): CA 63.716 63.716 60.249 3.467 RESID 61 (E): CB 28.912 28.912 29.740 -0.828 RESID 61 (E): H 10.495 10.495 8.985 1.510 RESID 62 (E): N 114.897 114.897 116.662 -1.765 RESID 62 (E): HA 3.923 3.923 4.160 -0.237 RESID 62 (E): C 179.891 179.891 178.574 1.317 RESID 62 (E): CA 61.030 61.030 59.261 1.769 RESID 62 (E): CB 29.784 29.784 29.109 0.675 RESID 62 (E): H 9.539 9.539 8.449 1.090 RESID 63 (T): N 108.917 108.917 112.609 -3.692 RESID 63 (T): HA 4.334 4.334 4.072 0.262 RESID 63 (T): C 177.676 177.676 176.073 1.603 RESID 63 (T): CA 63.270 63.270 65.015 -1.745 RESID 63 (T): CB 69.394 69.394 68.430 0.964 RESID 63 (T): H 7.020 7.020 8.233 -1.213 RESID 64 (L): N 122.453 122.453 121.223 1.230 RESID 64 (L): HA 3.795 3.795 3.968 -0.173 RESID 64 (L): C 178.677 178.677 178.558 0.119 RESID 64 (L): CA 58.403 58.403 57.241 1.162 RESID 64 (L): CB 42.505 42.505 41.675 0.830 RESID 64 (L): H 8.486 8.486 7.471 1.015 RESID 65 (M): N 118.821 118.821 119.002 -0.181 RESID 65 (M): HA 3.612 3.612 3.898 -0.286 RESID 65 (M): C 177.829 177.829 178.380 -0.551 RESID 65 (M): CA 58.337 58.337 59.962 -1.625 RESID 65 (M): CB 32.070 32.070 32.215 -0.145 RESID 65 (M): H 8.201 8.201 7.616 0.585 RESID 66 (E): N 118.013 118.013 117.291 0.722 RESID 66 (E): HA 4.329 4.329 4.129 0.200 RESID 66 (E): C 177.843 177.843 178.709 -0.866 RESID 66 (E): CA 58.500 58.500 58.790 -0.290 RESID 66 (E): CB 31.176 31.176 28.804 2.372 RESID 66 (E): H 6.614 6.614 7.802 -1.188 RESID 67 (Y): N 121.476 121.476 119.088 2.388 RESID 67 (Y): HA 3.958 3.958 4.218 -0.261 RESID 67 (Y): C 177.174 177.174 177.134 0.040 RESID 67 (Y): CA 60.431 60.431 60.319 0.112 RESID 67 (Y): CB 40.597 40.597 38.766 1.831 RESID 67 (Y): H 8.055 8.055 7.092 0.963 RESID 68 (L): N 111.349 111.349 117.669 -6.320 RESID 68 (L): HA 2.573 2.573 3.950 -1.377 RESID 68 (L): C 176.974 176.974 178.250 -1.276 RESID 68 (L): CA 55.952 55.952 56.571 -0.619 RESID 68 (L): CB 29.589 29.589 42.082 -12.493 RESID 68 (L): H 8.057 8.057 8.316 -0.259 RESID 69 (E): N 119.386 119.386 116.304 3.082 RESID 69 (E): HA 3.823 3.823 4.523 -0.700 RESID 69 (E): C 176.671 176.671 176.388 0.283 RESID 69 (E): CA 58.972 58.972 56.766 2.206 RESID 69 (E): CB 29.991 29.991 30.351 -0.360 RESID 69 (E): H 6.780 6.780 8.071 -1.291 RESID 70 (N): N 105.939 105.939 116.657 -10.718 RESID 70 (N): HA 4.335 4.335 4.926 -0.591 RESID 70 (N): CA 52.079 52.079 52.129 -0.050 RESID 70 (N): CB 38.200 38.200 39.255 -1.055 RESID 70 (N): H 6.648 6.648 7.179 -0.531 RESID 71 (P): HA 5.411 5.411 3.423 1.988 RESID 71 (P): C 178.905 178.905 178.119 0.786 RESID 71 (P): CA 68.134 68.134 64.615 3.518 RESID 71 (P): CB 34.099 34.099 31.642 2.457 RESID 72 (K): N 115.879 115.879 118.094 -2.215 RESID 72 (K): HA 5.203 5.203 4.113 1.090 RESID 72 (K): C 178.668 178.668 178.094 0.574 RESID 72 (K): CA 59.533 59.533 59.192 0.341 RESID 72 (K): CB 33.194 33.194 32.173 1.021 RESID 72 (K): H 9.396 9.396 8.089 1.307 RESID 73 (K): N 119.836 119.836 118.222 1.614 RESID 73 (K): HA 4.453 4.453 4.115 0.338 RESID 73 (K): C 179.369 179.369 178.691 0.678 RESID 73 (K): CA 58.516 58.516 58.619 -0.103 RESID 73 (K): CB 33.855 33.855 31.985 1.871 RESID 73 (K): H 7.781 7.781 7.888 -0.107 RESID 74 (Y): N 120.782 120.782 119.076 1.706 RESID 74 (Y): HA 4.732 4.732 4.355 0.377 RESID 74 (Y): C 176.660 176.660 175.977 0.683 RESID 74 (Y): CA 62.128 62.128 61.217 0.911 RESID 74 (Y): CB 40.920 40.920 39.849 1.071 RESID 74 (Y): H 8.096 8.096 7.827 0.269 RESID 75 (I): N 115.452 115.452 117.398 -1.946 RESID 75 (I): CA 60.018 60.018 58.853 1.165 RESID 75 (I): H 9.422 9.422 7.570 1.852 RESID 76 (P): HA 5.179 5.179 4.352 0.827 RESID 76 (P): C 179.422 179.422 177.340 2.082 RESID 76 (P): CA 64.964 64.964 65.085 -0.121 RESID 76 (P): CB 31.841 31.841 31.768 0.073 RESID 77 (G): N 111.897 111.897 111.672 0.225 RESID 77 (G): C 176.491 176.491 174.545 1.946 RESID 77 (G): CA 45.161 45.161 44.970 0.191 RESID 77 (G): H 9.324 9.324 8.486 0.838 RESID 78 (T): N 115.453 115.453 117.205 -1.752 RESID 78 (T): HA 5.253 5.253 4.332 0.921 RESID 78 (T): C 173.519 173.519 175.052 -1.533 RESID 78 (T): CA 62.269 62.269 62.573 -0.304 RESID 78 (T): CB 71.000 71.000 70.091 0.909 RESID 78 (T): H 8.977 8.977 7.882 1.095 RESID 79 (K): N 124.047 124.047 128.709 -4.662 RESID 79 (K): HA 4.906 4.906 4.452 0.454 RESID 79 (K): C 175.167 175.167 175.260 -0.093 RESID 79 (K): CA 55.692 55.692 55.718 -0.026 RESID 79 (K): CB 32.367 32.367 31.620 0.747 RESID 79 (K): H 8.233 8.233 8.821 -0.588 RESID 80 (M): N 123.146 123.146 122.836 0.310 RESID 80 (M): HA 2.801 2.801 4.654 -1.853 RESID 80 (M): C 175.469 175.469 173.694 1.775 RESID 80 (M): CA 64.697 64.697 55.700 8.997 RESID 80 (M): CB 33.818 33.818 34.314 -0.496 RESID 80 (M): H 9.208 9.208 7.930 1.278 RESID 81 (I): N 135.607 135.607 126.977 8.630 RESID 81 (I): HA 5.050 5.050 4.420 0.630 RESID 81 (I): C 175.576 175.576 174.777 0.799 RESID 81 (I): CA 61.361 61.361 61.687 -0.326 RESID 81 (I): CB 35.892 35.892 38.330 -2.438 RESID 81 (I): H 8.516 8.516 8.424 0.092 RESID 82 (F): N 126.603 126.603 127.381 -0.778 RESID 82 (F): HA 3.520 3.520 4.912 -1.392 RESID 82 (F): CA 59.849 59.849 57.785 2.064 RESID 82 (F): CB 44.420 44.420 39.856 4.564 RESID 82 (F): H 8.928 8.928 8.271 0.657 RESID 83 (A): CB 40.141 40.141 19.932 20.209 RESID 84 (G): N 100.443 100.443 110.202 -9.759 RESID 84 (G): C 172.206 172.206 174.084 -1.878 RESID 84 (G): CA 43.506 43.506 44.228 -0.722 RESID 84 (G): H 4.719 4.719 8.315 -3.596 RESID 85 (I): N 121.145 121.145 119.312 1.833 RESID 85 (I): HA 3.841 3.841 4.089 -0.248 RESID 85 (I): C 175.135 175.135 176.230 -1.095 RESID 85 (I): CA 59.341 59.341 61.157 -1.816 RESID 85 (I): CB 39.221 39.221 39.807 -0.586 RESID 85 (I): H 7.972 7.972 8.363 -0.391 RESID 86 (K): N 127.686 127.686 123.304 4.382 RESID 86 (K): HA 3.935 3.935 4.461 -0.526 RESID 86 (K): C 178.878 178.878 176.904 1.974 RESID 86 (K): CA 58.742 58.742 55.998 2.744 RESID 86 (K): CB 32.805 32.805 33.805 -1.000 RESID 86 (K): H 8.407 8.407 8.386 0.021 RESID 87 (K): N 120.624 120.624 120.979 -0.355 RESID 87 (K): HA 4.125 4.125 4.493 -0.368 RESID 87 (K): CA 57.666 57.666 55.028 2.638 RESID 87 (K): H 8.192 8.192 8.170 0.022 RESID 88 (K): N 129.496 129.496 122.924 6.572 RESID 88 (K): HA 3.470 3.470 4.061 -0.591 RESID 88 (K): C 178.422 178.422 177.952 0.470 RESID 88 (K): CA 60.893 60.893 60.907 -0.014 RESID 88 (K): CB 32.773 32.773 32.036 0.737 RESID 88 (K): H 8.953 8.953 8.898 0.055 RESID 89 (T): N 110.431 110.431 111.802 -1.371 RESID 89 (T): HA 3.886 3.886 4.129 -0.243 RESID 89 (T): C 176.160 176.160 176.941 -0.781 RESID 89 (T): CA 65.219 65.219 65.484 -0.265 RESID 89 (T): CB 68.202 68.202 68.103 0.099 RESID 89 (T): H 8.168 8.168 8.217 -0.049 RESID 90 (E): N 119.164 119.164 122.357 -3.193 RESID 90 (E): HA 3.942 3.942 3.983 -0.041 RESID 90 (E): C 178.756 178.756 178.757 -0.001 RESID 90 (E): CA 58.680 58.680 60.283 -1.603 RESID 90 (E): CB 30.317 30.317 29.381 0.936 RESID 90 (E): H 6.051 6.051 8.506 -2.455 RESID 91 (R): N 117.465 117.465 116.934 0.531 RESID 91 (R): HA 3.179 3.179 4.102 -0.923 RESID 91 (R): C 177.637 177.637 178.527 -0.890 RESID 91 (R): CA 61.720 61.720 59.193 2.527 RESID 91 (R): CB 31.311 31.311 29.878 1.433 RESID 91 (R): H 7.096 7.096 7.469 -0.373 RESID 92 (E): N 118.048 118.048 120.666 -2.618 RESID 92 (E): HA 3.533 3.533 4.113 -0.580 RESID 92 (E): C 180.174 180.174 178.645 1.529 RESID 92 (E): CA 59.783 59.783 59.401 0.382 RESID 92 (E): CB 29.837 29.837 29.298 0.539 RESID 92 (E): H 8.252 8.252 8.678 -0.426 RESID 93 (D): N 123.093 123.093 120.166 2.927 RESID 93 (D): HA 4.454 4.454 4.478 -0.024 RESID 93 (D): C 177.791 177.791 178.678 -0.887 RESID 93 (D): CA 58.371 58.371 57.225 1.146 RESID 93 (D): CB 39.567 39.567 40.373 -0.806 RESID 93 (D): H 8.177 8.177 8.488 -0.311 RESID 94 (L): N 121.052 121.052 121.472 -0.420 RESID 94 (L): HA 3.772 3.772 4.364 -0.592 RESID 94 (L): C 178.413 178.413 178.783 -0.370 RESID 94 (L): CA 58.472 58.472 57.832 0.640 RESID 94 (L): CB 41.515 41.515 42.007 -0.492 RESID 94 (L): H 7.942 7.942 7.853 0.089 RESID 95 (I): N 119.807 119.807 119.228 0.579 RESID 95 (I): HA 3.070 3.070 3.811 -0.741 RESID 95 (I): C 176.377 176.377 177.532 -1.155 RESID 95 (I): CA 66.087 66.087 65.496 0.591 RESID 95 (I): CB 37.798 37.798 37.661 0.137 RESID 95 (I): H 8.388 8.388 8.403 -0.015 RESID 96 (A): N 123.152 123.152 123.665 -0.513 RESID 96 (A): HA 3.891 3.891 3.927 -0.036 RESID 96 (A): C 180.944 180.944 179.064 1.880 RESID 96 (A): CA 55.411 55.411 55.106 0.305 RESID 96 (A): CB 17.600 17.600 18.221 -0.621 RESID 96 (A): H 7.768 7.768 8.276 -0.508 RESID 97 (Y): N 118.271 118.271 119.833 -1.562 RESID 97 (Y): HA 4.124 4.124 4.136 -0.012 RESID 97 (Y): C 176.502 176.502 177.441 -0.939 RESID 97 (Y): CA 62.043 62.043 61.429 0.614 RESID 97 (Y): CB 37.649 37.649 38.864 -1.215 RESID 97 (Y): H 7.909 7.909 8.070 -0.161 RESID 98 (L): N 119.198 119.198 120.087 -0.889 RESID 98 (L): HA 3.317 3.317 3.549 -0.232 RESID 98 (L): C 179.347 179.347 179.113 0.234 RESID 98 (L): CA 57.975 57.975 58.270 -0.295 RESID 98 (L): CB 42.100 42.100 41.619 0.481 RESID 98 (L): H 8.706 8.706 8.554 0.152 RESID 99 (K): N 124.160 124.160 119.205 4.955 RESID 99 (K): HA 2.469 2.469 3.697 -1.228 RESID 99 (K): C 177.135 177.135 178.048 -0.913 RESID 99 (K): CA 59.569 59.569 59.078 0.491 RESID 99 (K): CB 32.273 32.273 32.069 0.204 RESID 99 (K): H 8.801 8.801 8.092 0.709 RESID 100 (K): N 117.416 117.416 116.394 1.022 RESID 100 (K): HA 4.058 4.058 4.059 -0.001 RESID 100 (K): C 178.925 178.925 178.473 0.452 RESID 100 (K): CA 58.206 58.206 58.451 -0.245 RESID 100 (K): CB 33.716 33.716 32.578 1.138 RESID 100 (K): H 6.728 6.728 7.318 -0.590 RESID 101 (A): N 119.942 119.942 120.839 -0.897 RESID 101 (A): HA 4.017 4.017 4.325 -0.308 RESID 101 (A): C 180.023 180.023 178.503 1.520 RESID 101 (A): CA 55.191 55.191 53.552 1.639 RESID 101 (A): CB 19.281 19.281 18.285 0.996 RESID 101 (A): H 8.600 8.600 7.674 0.926 RESID 102 (T): N 102.435 102.435 109.210 -6.775 RESID 102 (T): HA 4.580 4.580 4.254 0.326 RESID 102 (T): C 173.419 173.419 175.666 -2.247 RESID 102 (T): CA 62.434 62.434 63.597 -1.163 RESID 102 (T): CB 69.700 69.700 69.215 0.485 RESID 102 (T): H 7.874 7.874 8.070 -0.196 RESID 103 (N): N 119.206 119.206 118.098 1.108 RESID 103 (N): HA 4.922 4.922 4.777 0.145 RESID 103 (N): C 174.247 174.247 175.014 -0.767 RESID 103 (N): CA 53.053 53.053 53.689 -0.636 RESID 103 (N): CB 42.095 42.095 39.604 2.491 RESID 103 (N): H 7.110 7.110 8.112 -1.002 N HA C CA CB H RESID 3 (V): -0.430 -0.361 0.879 1.073 0.299 -0.212 RESID 4 (E): -0.040 -0.168 2.075 -0.965 0.738 -0.555 RESID 5 (K): 1.817 -0.292 1.852 1.403 1.094 -0.282 RESID 6 (G): -0.721 ----- -1.046 -0.004 ----- -0.222 RESID 7 (K): 2.950 -0.317 0.052 0.931 0.380 0.476 RESID 8 (K): -2.485 -0.183 0.660 0.350 0.163 -0.398 RESID 9 (I): 1.076 -0.459 -1.200 0.283 0.070 -0.779 RESID 10 (F): 0.231 -0.906 1.722 2.156 0.106 0.786 RESID 11 (V): 5.546 0.564 1.353 1.544 0.832 0.634 RESID 12 (Q): 2.171 -0.137 1.294 2.114 0.266 0.267 RESID 13 (K): -5.538 -0.264 -0.294 -0.991 1.068 0.519 RESID 14 (C): -1.664 -0.187 2.011 -4.276 9.979 0.522 RESID 15 (A): 0.741 2.368 -0.824 1.012 3.328 0.425 RESID 16 (Q): 0.921 0.787 1.984 1.193 0.416 1.479 RESID 17 (C): -1.145 1.085 2.745 1.492 9.821 1.936 RESID 18 (X): -9879.760 ----- -9820.740 -9921.700 ----- -9987.250 RESID 19 (T): 3.273 1.600 1.336 -0.784 1.785 1.933 RESID 20 (V): -3.468 1.273 ----- -0.829 3.480 0.651 RESID 21 (E): ----- -0.298 1.601 4.256 -1.400 1.607 RESID 22 (K): 0.638 -0.383 0.805 0.987 0.346 0.324 RESID 23 (G): 6.757 ----- 1.286 0.516 ----- 1.365 RESID 24 (G): -0.382 ----- 0.140 0.950 ----- 0.030 RESID 25 (K): -0.630 -0.476 4.623 1.760 -0.391 0.387 RESID 26 (H): -0.051 0.332 1.670 0.361 1.681 0.070 RESID 27 (K): -1.023 0.202 ----- 0.228 ----- 0.111 RESID 28 (T): ----- -1.127 -0.477 3.065 1.163 -1.099 RESID 29 (G): -4.205 ----- ----- -5.999 ----- -0.576 RESID 30 (P): ----- -0.840 2.158 -1.306 -2.942 ----- RESID 31 (N): 7.130 1.398 1.255 3.221 2.667 2.922 RESID 32 (L): -0.697 0.732 -0.471 1.607 4.737 0.911 RESID 33 (H): 0.696 ----- 1.559 4.646 ----- 1.009 RESID 34 (G): 1.978 ----- -0.375 0.276 ----- 0.424 RESID 35 (L): -3.027 -0.664 -0.132 0.747 2.474 -0.779 RESID 36 (F): -3.356 -0.675 1.334 0.429 0.303 0.439 RESID 37 (G): -0.918 ----- -0.281 0.533 ----- 0.496 RESID 38 (R): 2.247 0.250 -0.392 0.150 1.948 -0.156 RESID 39 (K): 1.040 0.928 1.302 -0.026 0.662 0.007 RESID 40 (T): -1.630 0.029 2.042 -0.562 0.077 -0.143 RESID 41 (G): 0.259 ----- 1.069 0.643 ----- 0.385 RESID 42 (Q): -4.028 0.053 0.806 -0.196 -0.323 -0.705 RESID 43 (A): 0.728 0.100 ----- 1.029 0.163 -0.154 RESID 45 (G): ----- ----- 0.705 1.425 ----- 0.647 RESID 46 (F): -1.844 -0.916 -2.155 -0.302 -0.320 -1.158 RESID 47 (T): 1.274 -0.347 -2.109 -0.180 -0.396 -0.293 RESID 48 (Y): -0.279 -0.454 2.147 -1.352 2.627 0.149 RESID 49 (T): 2.188 -0.349 1.190 1.796 0.349 1.031 RESID 50 (D): 0.046 -0.058 0.801 -1.379 -0.747 -0.184 RESID 51 (A): 0.117 0.068 1.122 0.919 0.791 -0.353 RESID 52 (N): 2.070 -0.006 1.551 0.287 1.849 0.900 RESID 53 (K): 0.968 -0.380 0.058 1.254 0.567 0.300 RESID 54 (N): -4.135 0.202 1.100 -0.662 0.847 0.269 RESID 55 (K): 5.031 0.451 1.584 1.871 0.712 -0.342 RESID 56 (G): -3.402 ----- 0.677 1.221 ----- -0.605 RESID 57 (I): -3.671 -0.020 0.670 -0.389 0.848 -0.655 RESID 58 (T): 1.337 -0.136 0.892 0.664 0.140 0.083 RESID 59 (W): 3.514 0.266 -2.118 0.974 1.264 0.412 RESID 60 (K): -1.647 -0.432 -1.740 -0.180 -1.028 -0.824 RESID 61 (E): 2.109 -0.668 0.173 3.467 -0.828 1.510 RESID 62 (E): -1.765 -0.237 1.317 1.769 0.675 1.090 RESID 63 (T): -3.692 0.262 1.603 -1.745 0.964 -1.213 RESID 64 (L): 1.230 -0.173 0.119 1.162 0.830 1.015 RESID 65 (M): -0.181 -0.286 -0.551 -1.625 -0.145 0.585 RESID 66 (E): 0.722 0.200 -0.866 -0.290 2.372 -1.188 RESID 67 (Y): 2.388 -0.261 0.040 0.112 1.831 0.963 RESID 68 (L): -6.320 -1.377 -1.276 -0.619 -12.493 -0.259 RESID 69 (E): 3.082 -0.700 0.283 2.206 -0.360 -1.291 RESID 70 (N): -10.718 -0.591 ----- -0.050 -1.055 -0.531 RESID 71 (P): ----- 1.988 0.786 3.518 2.457 ----- RESID 72 (K): -2.215 1.090 0.574 0.341 1.021 1.307 RESID 73 (K): 1.614 0.338 0.678 -0.103 1.871 -0.107 RESID 74 (Y): 1.706 0.377 0.683 0.911 1.071 0.269 RESID 75 (I): -1.946 ----- ----- 1.165 ----- 1.852 RESID 76 (P): ----- 0.827 2.082 -0.121 0.073 ----- RESID 77 (G): 0.225 ----- 1.946 0.191 ----- 0.838 RESID 78 (T): -1.752 0.921 -1.533 -0.304 0.909 1.095 RESID 79 (K): -4.662 0.454 -0.093 -0.026 0.747 -0.588 RESID 80 (M): 0.310 -1.853 1.775 8.997 -0.496 1.278 RESID 81 (I): 8.630 0.630 0.799 -0.326 -2.438 0.092 RESID 82 (F): -0.778 -1.392 ----- 2.064 4.564 0.657 RESID 83 (A): ----- ----- ----- ----- 20.209 ----- RESID 84 (G): -9.759 ----- -1.878 -0.722 ----- -3.596 RESID 85 (I): 1.833 -0.248 -1.095 -1.816 -0.586 -0.391 RESID 86 (K): 4.382 -0.526 1.974 2.744 -1.000 0.021 RESID 87 (K): -0.355 -0.368 ----- 2.638 ----- 0.022 RESID 88 (K): 6.572 -0.591 0.470 -0.014 0.737 0.055 RESID 89 (T): -1.371 -0.243 -0.781 -0.265 0.099 -0.049 RESID 90 (E): -3.193 -0.041 -0.001 -1.603 0.936 -2.455 RESID 91 (R): 0.531 -0.923 -0.890 2.527 1.433 -0.373 RESID 92 (E): -2.618 -0.580 1.529 0.382 0.539 -0.426 RESID 93 (D): 2.927 -0.024 -0.887 1.146 -0.806 -0.311 RESID 94 (L): -0.420 -0.592 -0.370 0.640 -0.492 0.089 RESID 95 (I): 0.579 -0.741 -1.155 0.591 0.137 -0.015 RESID 96 (A): -0.513 -0.036 1.880 0.305 -0.621 -0.508 RESID 97 (Y): -1.562 -0.012 -0.939 0.614 -1.215 -0.161 RESID 98 (L): -0.889 -0.232 0.234 -0.295 0.481 0.152 RESID 99 (K): 4.955 -1.228 -0.913 0.491 0.204 0.709 RESID 100 (K): 1.022 -0.001 0.452 -0.245 1.138 -0.590 RESID 101 (A): -0.897 -0.308 1.520 1.639 0.996 0.926 RESID 102 (T): -6.775 0.326 -2.247 -1.163 0.485 -0.196 RESID 103 (N): 1.108 0.145 -0.767 -0.636 2.491 -1.002 DATA CS_STAT_INFO N RMS: 1019.024 ppm Count: 94 Average Difference: 105.215 +/- 1019.013 ppm DATA CS_STAT_INFO HA RMS: 0.697 ppm Count: 108 Average Difference: 0.074 +/- 0.696 ppm DATA CS_STAT_INFO C RMS: 1023.884 ppm Count: 92 Average Difference: 106.276 +/- 1023.934 ppm DATA CS_STAT_INFO CA RMS: 992.171 ppm Count: 100 Average Difference: 98.652 +/- 992.228 ppm DATA CS_STAT_INFO CB RMS: 3.313 ppm Count: 85 Average Difference: -0.932 +/- 3.198 ppm DATA CS_STAT_INFO HN RMS: 1014.052 ppm Count: 97 Average Difference: 102.817 +/- 1014.067 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 123.440 1.887 RESID 2 (D): HA 4.746 4.746 5.132 -0.386 RESID 2 (D): C 176.061 176.061 176.003 0.058 RESID 2 (D): CA 53.144 53.144 53.207 -0.063 RESID 2 (D): CB 42.761 42.761 41.815 0.946 RESID 2 (D): H 9.430 9.430 8.361 1.069 RESID 3 (V): N 124.442 124.442 125.712 -1.270 RESID 3 (V): HA 3.447 3.447 3.873 -0.426 RESID 3 (V): C 177.705 177.705 176.985 0.720 RESID 3 (V): CA 66.460 66.460 65.616 0.844 RESID 3 (V): CB 32.669 32.669 32.321 0.348 RESID 3 (V): H 8.549 8.549 8.716 -0.167 RESID 4 (E): N 120.767 120.767 120.542 0.225 RESID 4 (E): HA 4.008 4.008 4.182 -0.174 RESID 4 (E): C 180.435 180.435 178.403 2.032 RESID 4 (E): CA 59.058 59.058 60.165 -1.107 RESID 4 (E): CB 29.700 29.700 28.841 0.859 RESID 4 (E): H 8.068 8.068 8.612 -0.544 RESID 5 (K): N 121.422 121.422 119.829 1.593 RESID 5 (K): HA 3.856 3.856 4.118 -0.262 RESID 5 (K): C 180.659 180.659 178.851 1.808 RESID 5 (K): CA 59.831 59.831 58.724 1.107 RESID 5 (K): CB 33.106 33.106 31.951 1.155 RESID 5 (K): H 8.022 8.022 8.295 -0.273 RESID 6 (G): N 107.678 107.678 108.192 -0.514 RESID 6 (G): C 174.426 174.426 175.449 -1.023 RESID 6 (G): CA 46.997 46.997 46.939 0.058 RESID 6 (G): H 8.587 8.587 8.733 -0.146 RESID 7 (K): N 124.439 124.439 121.445 2.994 RESID 7 (K): HA 2.232 2.232 2.595 -0.363 RESID 7 (K): C 177.774 177.774 177.752 0.022 RESID 7 (K): CA 59.470 59.470 58.523 0.947 RESID 7 (K): CB 32.288 32.288 31.879 0.409 RESID 7 (K): H 7.978 7.978 7.390 0.588 RESID 8 (K): N 117.447 117.447 119.992 -2.545 RESID 8 (K): HA 3.850 3.850 4.040 -0.190 RESID 8 (K): C 179.607 179.607 178.924 0.683 RESID 8 (K): CA 59.706 59.706 59.365 0.341 RESID 8 (K): CB 32.498 32.498 32.354 0.144 RESID 8 (K): H 6.903 6.903 7.357 -0.454 RESID 9 (I): N 119.415 119.415 118.387 1.028 RESID 9 (I): HA 3.480 3.480 3.911 -0.431 RESID 9 (I): C 177.247 177.247 178.425 -1.178 RESID 9 (I): CA 64.988 64.988 64.725 0.263 RESID 9 (I): CB 37.682 37.682 37.637 0.045 RESID 9 (I): H 7.492 7.492 8.226 -0.734 RESID 10 (F): N 121.305 121.305 121.139 0.166 RESID 10 (F): HA 3.416 3.416 4.377 -0.961 RESID 10 (F): C 178.987 178.987 177.224 1.763 RESID 10 (F): CA 63.111 63.111 60.870 2.240 RESID 10 (F): CB 39.903 39.903 39.916 -0.014 RESID 10 (F): H 8.371 8.371 7.599 0.772 RESID 11 (V): N 121.877 121.877 116.470 5.407 RESID 11 (V): HA 3.818 3.818 3.216 0.602 RESID 11 (V): C 177.919 177.919 176.600 1.319 RESID 11 (V): CA 66.838 66.838 65.325 1.513 RESID 11 (V): CB 32.371 32.371 31.520 0.851 RESID 11 (V): H 8.840 8.840 8.213 0.627 RESID 12 (Q): N 117.713 117.713 115.818 1.895 RESID 12 (Q): HA 4.107 4.107 4.253 -0.146 RESID 12 (Q): C 178.518 178.518 177.131 1.387 RESID 12 (Q): CA 58.951 58.951 56.828 2.123 RESID 12 (Q): CB 29.917 29.917 29.430 0.487 RESID 12 (Q): H 7.801 7.801 7.569 0.232 RESID 13 (K): N 112.840 112.840 119.285 -6.445 RESID 13 (K): HA 4.286 4.286 4.638 -0.352 RESID 13 (K): C 176.952 176.952 177.064 -0.112 RESID 13 (K): CA 56.950 56.950 58.548 -1.598 RESID 13 (K): CB 35.089 35.089 34.110 0.979 RESID 13 (K): H 8.435 8.435 7.846 0.589 RESID 14 (C): N 115.465 115.465 117.015 -1.550 RESID 14 (C): HA 4.420 4.420 4.698 -0.278 RESID 14 (C): C 178.611 178.611 176.450 2.161 RESID 14 (C): CA 55.043 55.043 58.881 -3.838 RESID 14 (C): CB 37.820 37.820 28.516 9.304 RESID 14 (C): H 8.059 8.059 7.570 0.489 RESID 15 (A): N 123.801 123.801 123.123 0.678 RESID 15 (A): HA 5.926 5.926 3.620 2.306 RESID 15 (A): C 178.892 178.892 179.824 -0.932 RESID 15 (A): CA 55.549 55.549 54.482 1.067 RESID 15 (A): CB 20.741 20.741 17.444 3.297 RESID 15 (A): H 8.081 8.081 7.778 0.303 RESID 16 (Q): N 117.766 117.766 116.849 0.917 RESID 16 (Q): HA 4.677 4.677 3.892 0.785 RESID 16 (Q): C 178.004 178.004 175.999 2.005 RESID 16 (Q): CA 59.499 59.499 58.313 1.186 RESID 16 (Q): CB 29.153 29.153 28.752 0.401 RESID 16 (Q): H 9.882 9.882 8.448 1.434 RESID 17 (C): N 114.749 114.749 115.218 -0.469 RESID 17 (C): HA 5.968 5.968 4.867 1.101 RESID 17 (C): C 175.926 175.926 173.182 2.744 RESID 17 (C): CA 58.348 58.348 56.977 1.371 RESID 17 (C): CB 36.453 36.453 26.893 9.560 RESID 17 (C): H 9.567 9.567 7.688 1.879 RESID 18 (X): N 119.043 119.043 9998.840 -9879.800 RESID 18 (X): C 177.337 177.337 9998.610 -9821.270 RESID 18 (X): CA 77.285 77.285 9998.780 -9921.500 RESID 18 (X): H 10.857 10.857 9998.140 -9987.280 RESID 19 (T): N 114.199 114.199 111.645 2.554 RESID 19 (T): HA 6.203 6.203 4.621 1.582 RESID 19 (T): C 176.450 176.450 174.674 1.776 RESID 19 (T): CA 61.172 61.172 62.222 -1.050 RESID 19 (T): CB 73.084 73.084 70.761 2.323 RESID 19 (T): H 10.573 10.573 8.778 1.795 RESID 20 (V): N 112.153 112.153 117.487 -5.334 RESID 20 (V): HA 4.974 4.974 3.653 1.321 RESID 20 (V): CA 62.595 62.595 63.946 -1.351 RESID 20 (V): CB 33.146 33.146 29.741 3.405 RESID 20 (V): H 8.850 8.850 8.390 0.460 RESID 21 (E): HA 4.623 4.623 4.791 -0.168 RESID 21 (E): C 178.385 178.385 175.861 2.524 RESID 21 (E): CA 57.443 57.443 52.797 4.646 RESID 21 (E): CB 30.716 30.716 31.278 -0.562 RESID 21 (E): H 9.468 9.468 7.838 1.630 RESID 22 (K): N 127.291 127.291 126.141 1.150 RESID 22 (K): HA 3.362 3.362 3.409 -0.047 RESID 22 (K): C 178.455 178.455 177.147 1.308 RESID 22 (K): CA 58.772 58.772 58.001 0.771 RESID 22 (K): CB 31.922 31.922 31.990 -0.068 RESID 22 (K): H 9.046 9.046 8.448 0.598 RESID 23 (G): N 118.212 118.212 111.760 6.452 RESID 23 (G): C 175.300 175.300 174.258 1.042 RESID 23 (G): CA 45.495 45.495 44.786 0.709 RESID 23 (G): H 9.382 9.382 7.388 1.994 RESID 24 (G): N 108.270 108.270 108.317 -0.047 RESID 24 (G): C 173.098 173.098 173.169 -0.071 RESID 24 (G): CA 45.296 45.296 44.523 0.773 RESID 24 (G): H 8.248 8.248 7.899 0.349 RESID 25 (K): N 119.305 119.305 119.922 -0.617 RESID 25 (K): HA 4.226 4.226 4.515 -0.289 RESID 25 (K): C 179.741 179.741 175.504 4.237 RESID 25 (K): CA 56.405 56.405 55.047 1.358 RESID 25 (K): CB 34.069 34.069 34.299 -0.230 RESID 25 (K): H 8.771 8.771 8.260 0.511 RESID 26 (H): N 122.542 122.542 123.903 -1.361 RESID 26 (H): HA 5.015 5.015 4.687 0.328 RESID 26 (H): C 176.472 176.472 175.065 1.407 RESID 26 (H): CA 56.321 56.321 55.423 0.898 RESID 26 (H): CB 31.291 31.291 29.786 1.505 RESID 26 (H): H 8.819 8.819 8.376 0.443 RESID 27 (K): N 126.438 126.438 126.717 -0.279 RESID 27 (K): HA 4.640 4.640 4.567 0.073 RESID 27 (K): CA 55.438 55.438 55.256 0.182 RESID 27 (K): H 8.140 8.140 8.248 -0.108 RESID 28 (T): HA 3.037 3.037 4.014 -0.977 RESID 28 (T): C 172.334 172.334 173.025 -0.691 RESID 28 (T): CA 66.405 66.405 63.064 3.341 RESID 28 (T): CB 69.165 69.165 68.277 0.888 RESID 28 (T): H 7.895 7.895 9.038 -1.143 RESID 29 (G): N 100.174 100.174 104.717 -4.543 RESID 29 (G): CA 37.770 37.770 43.571 -5.801 RESID 29 (G): H 6.934 6.934 7.653 -0.719 RESID 30 (P): HA 3.711 3.711 4.588 -0.877 RESID 30 (P): C 178.203 178.203 175.976 2.227 RESID 30 (P): CA 60.233 60.233 61.713 -1.480 RESID 30 (P): CB 29.826 29.826 32.604 -2.778 RESID 31 (N): N 127.641 127.641 120.757 6.884 RESID 31 (N): HA 5.911 5.911 4.500 1.411 RESID 31 (N): C 177.382 177.382 175.552 1.830 RESID 31 (N): CA 56.396 56.396 53.323 3.073 RESID 31 (N): CB 41.700 41.700 38.632 3.068 RESID 31 (N): H 11.549 11.549 8.481 3.068 RESID 32 (L): N 122.593 122.593 120.752 1.841 RESID 32 (L): HA 4.966 4.966 4.323 0.643 RESID 32 (L): C 175.707 175.707 176.338 -0.631 RESID 32 (L): CA 54.644 54.644 53.328 1.316 RESID 32 (L): CB 44.788 44.788 40.623 4.165 RESID 32 (L): H 9.534 9.534 8.554 0.980 RESID 33 (H): N 120.713 120.713 119.173 1.540 RESID 33 (H): C 178.262 178.262 176.644 1.618 RESID 33 (H): CA 61.802 61.802 56.787 5.015 RESID 33 (H): H 8.070 8.070 7.579 0.491 RESID 34 (G): N 115.406 115.406 113.658 1.748 RESID 34 (G): C 174.580 174.580 174.755 -0.175 RESID 34 (G): CA 46.358 46.358 46.003 0.355 RESID 34 (G): H 8.969 8.969 8.561 0.408 RESID 35 (L): N 117.613 117.613 120.726 -3.113 RESID 35 (L): HA 3.593 3.593 4.326 -0.733 RESID 35 (L): C 177.238 177.238 177.354 -0.116 RESID 35 (L): CA 58.403 58.403 57.694 0.709 RESID 35 (L): CB 44.635 44.635 42.244 2.391 RESID 35 (L): H 7.114 7.114 7.811 -0.697 RESID 36 (F): N 112.666 112.666 116.381 -3.715 RESID 36 (F): HA 3.751 3.751 4.450 -0.699 RESID 36 (F): C 177.954 177.954 176.591 1.363 RESID 36 (F): CA 60.461 60.461 59.936 0.525 RESID 36 (F): CB 37.505 37.505 37.115 0.390 RESID 36 (F): H 8.604 8.604 8.305 0.299 RESID 37 (G): N 111.885 111.885 112.165 -0.280 RESID 37 (G): C 173.567 173.567 174.009 -0.442 RESID 37 (G): CA 45.263 45.263 44.675 0.588 RESID 37 (G): H 9.282 9.282 8.656 0.626 RESID 38 (R): N 124.259 124.259 122.249 2.010 RESID 38 (R): HA 4.618 4.618 4.327 0.291 RESID 38 (R): C 175.127 175.127 175.598 -0.471 RESID 38 (R): CA 55.524 55.524 55.557 -0.033 RESID 38 (R): CB 33.658 33.658 31.303 2.355 RESID 38 (R): H 8.166 8.166 8.312 -0.146 RESID 39 (K): N 121.624 121.624 121.219 0.405 RESID 39 (K): HA 4.875 4.875 3.733 1.141 RESID 39 (K): C 177.594 177.594 176.070 1.524 RESID 39 (K): CA 55.876 55.876 55.819 0.057 RESID 39 (K): CB 33.873 33.873 33.145 0.728 RESID 39 (K): H 8.066 8.066 8.147 -0.081 RESID 40 (T): N 109.499 109.499 111.464 -1.965 RESID 40 (T): HA 4.139 4.139 3.934 0.205 RESID 40 (T): C 176.908 176.908 174.822 2.086 RESID 40 (T): CA 61.858 61.858 62.642 -0.784 RESID 40 (T): CB 69.194 69.194 69.021 0.173 RESID 40 (T): H 7.543 7.543 7.704 -0.161 RESID 41 (G): N 109.984 109.984 109.659 0.325 RESID 41 (G): C 174.930 174.930 173.867 1.063 RESID 41 (G): CA 46.206 46.206 45.712 0.494 RESID 41 (G): H 9.139 9.139 8.818 0.321 RESID 42 (Q): N 113.478 113.478 117.955 -4.477 RESID 42 (Q): HA 4.401 4.401 4.323 0.078 RESID 42 (Q): C 175.969 175.969 174.882 1.087 RESID 42 (Q): CA 54.940 54.940 55.387 -0.447 RESID 42 (Q): CB 30.233 30.233 30.177 0.056 RESID 42 (Q): H 7.683 7.683 8.072 -0.389 RESID 43 (A): N 125.988 125.988 124.670 1.318 RESID 43 (A): HA 4.756 4.756 4.763 -0.007 RESID 43 (A): CA 51.910 51.910 50.361 1.549 RESID 43 (A): CB 19.032 19.032 19.047 -0.015 RESID 43 (A): H 8.037 8.037 8.488 -0.451 RESID 45 (G): C 172.874 172.874 172.745 0.129 RESID 45 (G): CA 46.173 46.173 44.723 1.450 RESID 45 (G): H 8.898 8.898 8.044 0.854 RESID 46 (F): N 120.026 120.026 119.527 0.499 RESID 46 (F): HA 3.640 3.640 4.753 -1.113 RESID 46 (F): C 173.430 173.430 174.100 -0.670 RESID 46 (F): CA 56.857 56.857 56.446 0.411 RESID 46 (F): CB 40.298 40.298 42.432 -2.134 RESID 46 (F): H 6.831 6.831 7.365 -0.534 RESID 47 (T): N 124.028 124.028 121.543 2.485 RESID 47 (T): HA 3.745 3.745 4.152 -0.407 RESID 47 (T): C 171.710 171.710 173.645 -1.935 RESID 47 (T): CA 61.398 61.398 62.277 -0.879 RESID 47 (T): CB 67.744 67.744 67.598 0.146 RESID 47 (T): H 6.703 6.703 7.193 -0.490 RESID 48 (Y): N 127.004 127.004 126.402 0.602 RESID 48 (Y): HA 4.079 4.079 4.527 -0.448 RESID 48 (Y): C 178.877 178.877 176.556 2.321 RESID 48 (Y): CA 57.975 57.975 59.613 -1.638 RESID 48 (Y): CB 41.924 41.924 39.304 2.620 RESID 48 (Y): H 7.958 7.958 7.867 0.091 RESID 49 (T): N 112.939 112.939 111.450 1.489 RESID 49 (T): HA 4.134 4.134 4.498 -0.364 RESID 49 (T): C 176.431 176.431 175.408 1.023 RESID 49 (T): CA 62.520 62.520 60.795 1.724 RESID 49 (T): CB 71.711 71.711 71.696 0.015 RESID 49 (T): H 9.604 9.604 8.504 1.100 RESID 50 (D): N 123.168 123.168 123.090 0.078 RESID 50 (D): HA 4.220 4.220 4.312 -0.092 RESID 50 (D): C 178.458 178.458 177.825 0.633 RESID 50 (D): CA 57.728 57.728 58.610 -0.882 RESID 50 (D): CB 39.986 39.986 40.522 -0.536 RESID 50 (D): H 8.830 8.830 8.886 -0.056 RESID 51 (A): N 120.162 120.162 120.849 -0.687 RESID 51 (A): HA 4.155 4.155 4.137 0.018 RESID 51 (A): C 180.119 180.119 178.897 1.222 RESID 51 (A): CA 55.626 55.626 54.828 0.798 RESID 51 (A): CB 19.406 19.406 18.491 0.915 RESID 51 (A): H 8.043 8.043 8.297 -0.254 RESID 52 (N): N 117.588 117.588 115.463 2.125 RESID 52 (N): HA 4.661 4.661 4.672 -0.011 RESID 52 (N): C 179.386 179.386 177.792 1.594 RESID 52 (N): CA 55.377 55.377 55.142 0.235 RESID 52 (N): CB 40.692 40.692 38.820 1.872 RESID 52 (N): H 8.548 8.548 7.666 0.882 RESID 53 (K): N 121.697 121.697 120.298 1.399 RESID 53 (K): HA 3.723 3.723 4.200 -0.477 RESID 53 (K): C 177.884 177.884 177.253 0.631 RESID 53 (K): CA 59.869 59.869 58.182 1.687 RESID 53 (K): CB 32.737 32.737 32.233 0.504 RESID 53 (K): H 8.617 8.617 8.247 0.370 RESID 54 (N): N 113.128 113.128 117.257 -4.129 RESID 54 (N): HA 4.715 4.715 4.535 0.180 RESID 54 (N): C 176.487 176.487 175.074 1.413 RESID 54 (N): CA 53.587 53.587 53.799 -0.212 RESID 54 (N): CB 39.383 39.383 38.546 0.837 RESID 54 (N): H 8.155 8.155 7.824 0.331 RESID 55 (K): N 121.902 121.902 117.288 4.614 RESID 55 (K): HA 4.247 4.247 3.794 0.453 RESID 55 (K): C 178.095 178.095 176.872 1.223 RESID 55 (K): CA 58.631 58.631 56.697 1.934 RESID 55 (K): CB 30.548 30.548 29.823 0.725 RESID 55 (K): H 6.992 6.992 7.393 -0.401 RESID 56 (G): N 103.464 103.464 108.101 -4.637 RESID 56 (G): C 174.871 174.871 174.037 0.834 RESID 56 (G): CA 47.054 47.054 46.251 0.803 RESID 56 (G): H 7.814 7.814 8.374 -0.560 RESID 57 (I): N 111.554 111.554 114.396 -2.842 RESID 57 (I): HA 4.463 4.463 4.679 -0.216 RESID 57 (I): C 174.390 174.390 173.595 0.795 RESID 57 (I): CA 58.054 58.054 58.844 -0.790 RESID 57 (I): CB 41.305 41.305 40.600 0.705 RESID 57 (I): H 6.520 6.520 7.391 -0.871 RESID 58 (T): N 116.798 116.798 116.164 0.634 RESID 58 (T): HA 4.123 4.123 4.237 -0.114 RESID 58 (T): C 175.074 175.074 173.959 1.115 RESID 58 (T): CA 62.197 62.197 61.790 0.407 RESID 58 (T): CB 70.074 70.074 69.750 0.324 RESID 58 (T): H 8.234 8.234 8.055 0.179 RESID 59 (W): N 129.587 129.587 126.816 2.771 RESID 59 (W): HA 4.654 4.654 4.396 0.258 RESID 59 (W): C 174.014 174.014 175.963 -1.949 RESID 59 (W): CA 57.586 57.586 56.658 0.928 RESID 59 (W): CB 30.013 30.013 28.633 1.380 RESID 59 (W): H 8.719 8.719 8.004 0.715 RESID 60 (K): N 120.541 120.541 121.962 -1.421 RESID 60 (K): HA 4.267 4.267 4.658 -0.391 RESID 60 (K): C 174.984 174.984 176.830 -1.846 RESID 60 (K): CA 55.062 55.062 55.197 -0.134 RESID 60 (K): CB 34.414 34.414 35.373 -0.959 RESID 60 (K): H 7.963 7.963 8.727 -0.764 RESID 61 (E): N 123.394 123.394 121.241 2.153 RESID 61 (E): HA 3.605 3.605 4.295 -0.691 RESID 61 (E): C 178.295 178.295 178.187 0.108 RESID 61 (E): CA 63.716 63.716 60.341 3.375 RESID 61 (E): CB 28.912 28.912 29.713 -0.801 RESID 61 (E): H 10.495 10.495 8.996 1.499 RESID 62 (E): N 114.897 114.897 117.067 -2.170 RESID 62 (E): HA 3.923 3.923 4.159 -0.236 RESID 62 (E): C 179.891 179.891 178.735 1.156 RESID 62 (E): CA 61.030 61.030 59.267 1.762 RESID 62 (E): CB 29.784 29.784 29.082 0.702 RESID 62 (E): H 9.539 9.539 8.478 1.061 RESID 63 (T): N 108.917 108.917 112.289 -3.372 RESID 63 (T): HA 4.334 4.334 4.183 0.151 RESID 63 (T): C 177.676 177.676 176.100 1.576 RESID 63 (T): CA 63.270 63.270 64.818 -1.548 RESID 63 (T): CB 69.394 69.394 68.738 0.656 RESID 63 (T): H 7.020 7.020 8.122 -1.102 RESID 64 (L): N 122.453 122.453 121.649 0.804 RESID 64 (L): HA 3.795 3.795 3.924 -0.129 RESID 64 (L): C 178.677 178.677 178.732 -0.055 RESID 64 (L): CA 58.403 58.403 57.153 1.250 RESID 64 (L): CB 42.505 42.505 41.823 0.682 RESID 64 (L): H 8.486 8.486 7.432 1.054 RESID 65 (M): N 118.821 118.821 118.854 -0.033 RESID 65 (M): HA 3.612 3.612 3.972 -0.360 RESID 65 (M): C 177.829 177.829 179.033 -1.204 RESID 65 (M): CA 58.337 58.337 59.691 -1.354 RESID 65 (M): CB 32.070 32.070 32.153 -0.083 RESID 65 (M): H 8.201 8.201 7.603 0.598 RESID 66 (E): N 118.013 118.013 118.796 -0.783 RESID 66 (E): HA 4.329 4.329 4.027 0.302 RESID 66 (E): C 177.843 177.843 178.732 -0.889 RESID 66 (E): CA 58.500 58.500 59.159 -0.659 RESID 66 (E): CB 31.176 31.176 29.119 2.057 RESID 66 (E): H 6.614 6.614 7.970 -1.356 RESID 67 (Y): N 121.476 121.476 119.359 2.117 RESID 67 (Y): HA 3.958 3.958 4.079 -0.121 RESID 67 (Y): C 177.174 177.174 176.644 0.530 RESID 67 (Y): CA 60.431 60.431 60.148 0.283 RESID 67 (Y): CB 40.597 40.597 38.325 2.272 RESID 67 (Y): H 8.055 8.055 7.124 0.931 RESID 68 (L): N 111.349 111.349 117.322 -5.973 RESID 68 (L): HA 2.573 2.573 3.954 -1.381 RESID 68 (L): C 176.974 176.974 178.147 -1.173 RESID 68 (L): CA 55.952 55.952 56.417 -0.465 RESID 68 (L): CB 29.589 29.589 42.427 -12.838 RESID 68 (L): H 8.057 8.057 8.097 -0.040 RESID 69 (E): N 119.386 119.386 115.505 3.881 RESID 69 (E): HA 3.823 3.823 4.461 -0.638 RESID 69 (E): C 176.671 176.671 176.667 0.004 RESID 69 (E): CA 58.972 58.972 56.977 1.995 RESID 69 (E): CB 29.991 29.991 30.470 -0.479 RESID 69 (E): H 6.780 6.780 8.031 -1.251 RESID 70 (N): N 105.939 105.939 116.485 -10.546 RESID 70 (N): HA 4.335 4.335 4.917 -0.582 RESID 70 (N): CA 52.079 52.079 52.137 -0.058 RESID 70 (N): CB 38.200 38.200 39.635 -1.435 RESID 70 (N): H 6.648 6.648 7.247 -0.599 RESID 71 (P): HA 5.411 5.411 3.594 1.817 RESID 71 (P): C 178.905 178.905 177.976 0.929 RESID 71 (P): CA 68.134 68.134 64.523 3.611 RESID 71 (P): CB 34.099 34.099 31.541 2.558 RESID 72 (K): N 115.879 115.879 119.378 -3.499 RESID 72 (K): HA 5.203 5.203 3.969 1.234 RESID 72 (K): C 178.668 178.668 177.910 0.758 RESID 72 (K): CA 59.533 59.533 59.816 -0.283 RESID 72 (K): CB 33.194 33.194 31.941 1.253 RESID 72 (K): H 9.396 9.396 8.534 0.862 RESID 73 (K): N 119.836 119.836 116.424 3.412 RESID 73 (K): HA 4.453 4.453 4.127 0.326 RESID 73 (K): C 179.369 179.369 178.626 0.743 RESID 73 (K): CA 58.516 58.516 58.140 0.376 RESID 73 (K): CB 33.855 33.855 31.335 2.519 RESID 73 (K): H 7.781 7.781 7.844 -0.063 RESID 74 (Y): N 120.782 120.782 120.532 0.250 RESID 74 (Y): HA 4.732 4.732 4.299 0.433 RESID 74 (Y): C 176.660 176.660 175.916 0.744 RESID 74 (Y): CA 62.128 62.128 61.265 0.863 RESID 74 (Y): CB 40.920 40.920 39.942 0.978 RESID 74 (Y): H 8.096 8.096 7.431 0.665 RESID 75 (I): N 115.452 115.452 117.159 -1.707 RESID 75 (I): CA 60.018 60.018 58.883 1.135 RESID 75 (I): H 9.422 9.422 7.624 1.798 RESID 76 (P): HA 5.179 5.179 4.459 0.720 RESID 76 (P): C 179.422 179.422 177.423 1.999 RESID 76 (P): CA 64.964 64.964 63.946 1.018 RESID 76 (P): CB 31.841 31.841 31.623 0.218 RESID 77 (G): N 111.897 111.897 112.401 -0.504 RESID 77 (G): C 176.491 176.491 174.832 1.659 RESID 77 (G): CA 45.161 45.161 44.762 0.399 RESID 77 (G): H 9.324 9.324 8.677 0.647 RESID 78 (T): N 115.453 115.453 117.636 -2.183 RESID 78 (T): HA 5.253 5.253 4.309 0.944 RESID 78 (T): C 173.519 173.519 174.675 -1.156 RESID 78 (T): CA 62.269 62.269 63.026 -0.757 RESID 78 (T): CB 71.000 71.000 69.757 1.243 RESID 78 (T): H 8.977 8.977 7.903 1.074 RESID 79 (K): N 124.047 124.047 128.709 -4.662 RESID 79 (K): HA 4.906 4.906 4.426 0.480 RESID 79 (K): C 175.167 175.167 175.368 -0.201 RESID 79 (K): CA 55.692 55.692 55.756 -0.064 RESID 79 (K): CB 32.367 32.367 31.626 0.741 RESID 79 (K): H 8.233 8.233 8.754 -0.521 RESID 80 (M): N 123.146 123.146 122.830 0.316 RESID 80 (M): HA 2.801 2.801 4.651 -1.850 RESID 80 (M): C 175.469 175.469 173.676 1.793 RESID 80 (M): CA 64.697 64.697 55.657 9.040 RESID 80 (M): CB 33.818 33.818 34.256 -0.438 RESID 80 (M): H 9.208 9.208 7.933 1.275 RESID 81 (I): N 135.607 135.607 127.161 8.446 RESID 81 (I): HA 5.050 5.050 4.422 0.628 RESID 81 (I): C 175.576 175.576 174.717 0.859 RESID 81 (I): CA 61.361 61.361 61.726 -0.365 RESID 81 (I): CB 35.892 35.892 38.320 -2.428 RESID 81 (I): H 8.516 8.516 8.420 0.096 RESID 82 (F): N 126.603 126.603 127.974 -1.371 RESID 82 (F): HA 3.520 3.520 4.688 -1.168 RESID 82 (F): CA 59.849 59.849 57.912 1.937 RESID 82 (F): CB 44.420 44.420 40.197 4.223 RESID 82 (F): H 8.928 8.928 8.556 0.372 RESID 83 (A): CB 40.141 40.141 19.567 20.574 RESID 84 (G): N 100.443 100.443 109.772 -9.329 RESID 84 (G): C 172.206 172.206 173.786 -1.580 RESID 84 (G): CA 43.506 43.506 44.263 -0.756 RESID 84 (G): H 4.719 4.719 8.281 -3.562 RESID 85 (I): N 121.145 121.145 119.393 1.752 RESID 85 (I): HA 3.841 3.841 4.275 -0.434 RESID 85 (I): C 175.135 175.135 176.292 -1.157 RESID 85 (I): CA 59.341 59.341 59.791 -0.450 RESID 85 (I): CB 39.221 39.221 39.778 -0.557 RESID 85 (I): H 7.972 7.972 7.951 0.021 RESID 86 (K): N 127.686 127.686 124.018 3.668 RESID 86 (K): HA 3.935 3.935 4.380 -0.445 RESID 86 (K): C 178.878 178.878 176.847 2.031 RESID 86 (K): CA 58.742 58.742 57.196 1.546 RESID 86 (K): CB 32.805 32.805 33.720 -0.915 RESID 86 (K): H 8.407 8.407 8.459 -0.052 RESID 87 (K): N 120.624 120.624 119.773 0.851 RESID 87 (K): HA 4.125 4.125 4.537 -0.412 RESID 87 (K): CA 57.666 57.666 55.045 2.621 RESID 87 (K): H 8.192 8.192 8.212 -0.020 RESID 88 (K): N 129.496 129.496 123.445 6.051 RESID 88 (K): HA 3.470 3.470 3.985 -0.515 RESID 88 (K): C 178.422 178.422 178.140 0.282 RESID 88 (K): CA 60.893 60.893 60.815 0.078 RESID 88 (K): CB 32.773 32.773 32.135 0.638 RESID 88 (K): H 8.953 8.953 8.951 0.002 RESID 89 (T): N 110.431 110.431 110.620 -0.189 RESID 89 (T): HA 3.886 3.886 4.112 -0.226 RESID 89 (T): C 176.160 176.160 176.700 -0.540 RESID 89 (T): CA 65.219 65.219 65.158 0.061 RESID 89 (T): CB 68.202 68.202 68.286 -0.084 RESID 89 (T): H 8.168 8.168 8.260 -0.092 RESID 90 (E): N 119.164 119.164 122.383 -3.219 RESID 90 (E): HA 3.942 3.942 4.031 -0.089 RESID 90 (E): C 178.756 178.756 178.913 -0.157 RESID 90 (E): CA 58.680 58.680 60.147 -1.466 RESID 90 (E): CB 30.317 30.317 29.515 0.802 RESID 90 (E): H 6.051 6.051 8.490 -2.439 RESID 91 (R): N 117.465 117.465 117.259 0.206 RESID 91 (R): HA 3.179 3.179 4.099 -0.920 RESID 91 (R): C 177.637 177.637 178.403 -0.766 RESID 91 (R): CA 61.720 61.720 59.238 2.482 RESID 91 (R): CB 31.311 31.311 29.895 1.416 RESID 91 (R): H 7.096 7.096 7.569 -0.473 RESID 92 (E): N 118.048 118.048 120.865 -2.817 RESID 92 (E): HA 3.533 3.533 4.073 -0.540 RESID 92 (E): C 180.174 180.174 178.435 1.739 RESID 92 (E): CA 59.783 59.783 59.843 -0.060 RESID 92 (E): CB 29.837 29.837 29.454 0.383 RESID 92 (E): H 8.252 8.252 8.627 -0.375 RESID 93 (D): N 123.093 123.093 119.981 3.112 RESID 93 (D): HA 4.454 4.454 4.474 -0.020 RESID 93 (D): C 177.791 177.791 178.917 -1.126 RESID 93 (D): CA 58.371 58.371 57.077 1.294 RESID 93 (D): CB 39.567 39.567 40.471 -0.904 RESID 93 (D): H 8.177 8.177 8.412 -0.235 RESID 94 (L): N 121.052 121.052 121.427 -0.375 RESID 94 (L): HA 3.772 3.772 4.223 -0.451 RESID 94 (L): C 178.413 178.413 178.591 -0.178 RESID 94 (L): CA 58.472 58.472 57.876 0.596 RESID 94 (L): CB 41.515 41.515 42.004 -0.489 RESID 94 (L): H 7.942 7.942 7.863 0.079 RESID 95 (I): N 119.807 119.807 119.341 0.466 RESID 95 (I): HA 3.070 3.070 3.815 -0.745 RESID 95 (I): C 176.377 176.377 177.494 -1.117 RESID 95 (I): CA 66.087 66.087 65.448 0.639 RESID 95 (I): CB 37.798 37.798 37.648 0.150 RESID 95 (I): H 8.388 8.388 8.426 -0.038 RESID 96 (A): N 123.152 123.152 123.925 -0.773 RESID 96 (A): HA 3.891 3.891 3.949 -0.058 RESID 96 (A): C 180.944 180.944 179.075 1.869 RESID 96 (A): CA 55.411 55.411 55.044 0.367 RESID 96 (A): CB 17.600 17.600 18.303 -0.703 RESID 96 (A): H 7.768 7.768 8.235 -0.467 RESID 97 (Y): N 118.271 118.271 119.534 -1.263 RESID 97 (Y): HA 4.124 4.124 4.194 -0.070 RESID 97 (Y): C 176.502 176.502 177.308 -0.806 RESID 97 (Y): CA 62.043 62.043 60.995 1.048 RESID 97 (Y): CB 37.649 37.649 38.810 -1.161 RESID 97 (Y): H 7.909 7.909 7.886 0.023 RESID 98 (L): N 119.198 119.198 120.180 -0.982 RESID 98 (L): HA 3.317 3.317 3.567 -0.250 RESID 98 (L): C 179.347 179.347 179.032 0.315 RESID 98 (L): CA 57.975 57.975 58.183 -0.208 RESID 98 (L): CB 42.100 42.100 41.669 0.431 RESID 98 (L): H 8.706 8.706 8.409 0.297 RESID 99 (K): N 124.160 124.160 118.817 5.343 RESID 99 (K): HA 2.469 2.469 3.376 -0.907 RESID 99 (K): C 177.135 177.135 178.882 -1.747 RESID 99 (K): CA 59.569 59.569 59.207 0.362 RESID 99 (K): CB 32.273 32.273 32.066 0.207 RESID 99 (K): H 8.801 8.801 8.089 0.712 RESID 100 (K): N 117.416 117.416 117.419 -0.003 RESID 100 (K): HA 4.058 4.058 4.090 -0.032 RESID 100 (K): C 178.925 178.925 178.186 0.739 RESID 100 (K): CA 58.206 58.206 58.190 0.016 RESID 100 (K): CB 33.716 33.716 31.963 1.753 RESID 100 (K): H 6.728 6.728 7.455 -0.727 RESID 101 (A): N 119.942 119.942 121.777 -1.835 RESID 101 (A): HA 4.017 4.017 4.172 -0.155 RESID 101 (A): C 180.023 180.023 178.834 1.189 RESID 101 (A): CA 55.191 55.191 54.530 0.661 RESID 101 (A): CB 19.281 19.281 17.872 1.409 RESID 101 (A): H 8.600 8.600 8.037 0.563 RESID 102 (T): N 102.435 102.435 109.188 -6.753 RESID 102 (T): HA 4.580 4.580 4.295 0.285 RESID 102 (T): C 173.419 173.419 175.617 -2.198 RESID 102 (T): CA 62.434 62.434 64.011 -1.577 RESID 102 (T): CB 69.700 69.700 68.607 1.093 RESID 102 (T): H 7.874 7.874 8.149 -0.275 RESID 103 (N): N 119.206 119.206 116.681 2.525 RESID 103 (N): HA 4.922 4.922 4.774 0.148 RESID 103 (N): C 174.247 174.247 174.932 -0.685 RESID 103 (N): CA 53.053 53.053 53.419 -0.366 RESID 103 (N): CB 42.095 42.095 40.250 1.845 RESID 103 (N): H 7.110 7.110 8.048 -0.938 N HA C CA CB H RESID 3 (V): -1.270 -0.426 0.720 0.844 0.348 -0.167 RESID 4 (E): 0.225 -0.174 2.032 -1.107 0.859 -0.544 RESID 5 (K): 1.593 -0.262 1.808 1.107 1.155 -0.273 RESID 6 (G): -0.514 ----- -1.023 0.058 ----- -0.146 RESID 7 (K): 2.994 -0.363 0.022 0.947 0.409 0.588 RESID 8 (K): -2.545 -0.190 0.683 0.341 0.144 -0.454 RESID 9 (I): 1.028 -0.431 -1.178 0.263 0.045 -0.734 RESID 10 (F): 0.166 -0.961 1.763 2.240 -0.014 0.772 RESID 11 (V): 5.407 0.602 1.319 1.513 0.851 0.627 RESID 12 (Q): 1.895 -0.146 1.387 2.123 0.487 0.232 RESID 13 (K): -6.445 -0.352 -0.112 -1.598 0.979 0.589 RESID 14 (C): -1.550 -0.278 2.161 -3.838 9.304 0.489 RESID 15 (A): 0.678 2.306 -0.932 1.067 3.297 0.303 RESID 16 (Q): 0.917 0.785 2.005 1.186 0.401 1.434 RESID 17 (C): -0.469 1.101 2.744 1.371 9.560 1.879 RESID 18 (X): -9879.800 ----- -9821.270 -9921.500 ----- -9987.280 RESID 19 (T): 2.554 1.582 1.776 -1.050 2.323 1.795 RESID 20 (V): -5.334 1.321 ----- -1.351 3.405 0.460 RESID 21 (E): ----- -0.168 2.524 4.646 -0.562 1.630 RESID 22 (K): 1.150 -0.047 1.308 0.771 -0.068 0.598 RESID 23 (G): 6.452 ----- 1.042 0.709 ----- 1.994 RESID 24 (G): -0.047 ----- -0.071 0.773 ----- 0.349 RESID 25 (K): -0.617 -0.289 4.237 1.358 -0.230 0.511 RESID 26 (H): -1.361 0.328 1.407 0.898 1.505 0.443 RESID 27 (K): -0.279 0.073 ----- 0.182 ----- -0.108 RESID 28 (T): ----- -0.977 -0.691 3.341 0.888 -1.143 RESID 29 (G): -4.543 ----- ----- -5.801 ----- -0.719 RESID 30 (P): ----- -0.877 2.227 -1.480 -2.778 ----- RESID 31 (N): 6.884 1.411 1.830 3.073 3.068 3.068 RESID 32 (L): 1.841 0.643 -0.631 1.316 4.165 0.980 RESID 33 (H): 1.540 ----- 1.618 5.015 ----- 0.491 RESID 34 (G): 1.748 ----- -0.175 0.355 ----- 0.408 RESID 35 (L): -3.113 -0.733 -0.116 0.709 2.391 -0.697 RESID 36 (F): -3.715 -0.699 1.363 0.525 0.390 0.299 RESID 37 (G): -0.280 ----- -0.442 0.588 ----- 0.626 RESID 38 (R): 2.010 0.291 -0.471 -0.033 2.355 -0.146 RESID 39 (K): 0.405 1.141 1.524 0.057 0.728 -0.081 RESID 40 (T): -1.965 0.205 2.086 -0.784 0.173 -0.161 RESID 41 (G): 0.325 ----- 1.063 0.494 ----- 0.321 RESID 42 (Q): -4.477 0.078 1.087 -0.447 0.056 -0.389 RESID 43 (A): 1.318 -0.007 ----- 1.549 -0.015 -0.451 RESID 45 (G): ----- ----- 0.129 1.450 ----- 0.854 RESID 46 (F): 0.499 -1.113 -0.670 0.411 -2.134 -0.534 RESID 47 (T): 2.485 -0.407 -1.935 -0.879 0.146 -0.490 RESID 48 (Y): 0.602 -0.448 2.321 -1.638 2.620 0.091 RESID 49 (T): 1.489 -0.364 1.023 1.724 0.015 1.100 RESID 50 (D): 0.078 -0.092 0.633 -0.882 -0.536 -0.056 RESID 51 (A): -0.687 0.018 1.222 0.798 0.915 -0.254 RESID 52 (N): 2.125 -0.011 1.594 0.235 1.872 0.882 RESID 53 (K): 1.399 -0.477 0.631 1.687 0.504 0.370 RESID 54 (N): -4.129 0.180 1.413 -0.212 0.837 0.331 RESID 55 (K): 4.614 0.453 1.223 1.934 0.725 -0.401 RESID 56 (G): -4.637 ----- 0.834 0.803 ----- -0.560 RESID 57 (I): -2.842 -0.216 0.795 -0.790 0.705 -0.871 RESID 58 (T): 0.634 -0.114 1.115 0.407 0.324 0.179 RESID 59 (W): 2.771 0.258 -1.949 0.928 1.380 0.715 RESID 60 (K): -1.421 -0.391 -1.846 -0.134 -0.959 -0.764 RESID 61 (E): 2.153 -0.691 0.108 3.375 -0.801 1.499 RESID 62 (E): -2.170 -0.236 1.156 1.762 0.702 1.061 RESID 63 (T): -3.372 0.151 1.576 -1.548 0.656 -1.102 RESID 64 (L): 0.804 -0.129 -0.055 1.250 0.682 1.054 RESID 65 (M): -0.033 -0.360 -1.204 -1.354 -0.083 0.598 RESID 66 (E): -0.783 0.302 -0.889 -0.659 2.057 -1.356 RESID 67 (Y): 2.117 -0.121 0.530 0.283 2.272 0.931 RESID 68 (L): -5.973 -1.381 -1.173 -0.465 -12.838 -0.040 RESID 69 (E): 3.881 -0.638 0.004 1.995 -0.479 -1.251 RESID 70 (N): -10.546 -0.582 ----- -0.058 -1.435 -0.599 RESID 71 (P): ----- 1.817 0.929 3.611 2.558 ----- RESID 72 (K): -3.499 1.234 0.758 -0.283 1.253 0.862 RESID 73 (K): 3.412 0.326 0.743 0.376 2.519 -0.063 RESID 74 (Y): 0.250 0.433 0.744 0.863 0.978 0.665 RESID 75 (I): -1.707 ----- ----- 1.135 ----- 1.798 RESID 76 (P): ----- 0.720 1.999 1.018 0.218 ----- RESID 77 (G): -0.504 ----- 1.659 0.399 ----- 0.647 RESID 78 (T): -2.183 0.944 -1.156 -0.757 1.243 1.074 RESID 79 (K): -4.662 0.480 -0.201 -0.064 0.741 -0.521 RESID 80 (M): 0.316 -1.850 1.793 9.040 -0.438 1.275 RESID 81 (I): 8.446 0.628 0.859 -0.365 -2.428 0.096 RESID 82 (F): -1.371 -1.168 ----- 1.937 4.223 0.372 RESID 83 (A): ----- ----- ----- ----- 20.574 ----- RESID 84 (G): -9.329 ----- -1.580 -0.756 ----- -3.562 RESID 85 (I): 1.752 -0.434 -1.157 -0.450 -0.557 0.021 RESID 86 (K): 3.668 -0.445 2.031 1.546 -0.915 -0.052 RESID 87 (K): 0.851 -0.412 ----- 2.621 ----- -0.020 RESID 88 (K): 6.051 -0.515 0.282 0.078 0.638 0.002 RESID 89 (T): -0.189 -0.226 -0.540 0.061 -0.084 -0.092 RESID 90 (E): -3.219 -0.089 -0.157 -1.466 0.802 -2.439 RESID 91 (R): 0.206 -0.920 -0.766 2.482 1.416 -0.473 RESID 92 (E): -2.817 -0.540 1.739 -0.060 0.383 -0.375 RESID 93 (D): 3.112 -0.020 -1.126 1.294 -0.904 -0.235 RESID 94 (L): -0.375 -0.451 -0.178 0.596 -0.489 0.079 RESID 95 (I): 0.466 -0.745 -1.117 0.639 0.150 -0.038 RESID 96 (A): -0.773 -0.058 1.869 0.367 -0.703 -0.467 RESID 97 (Y): -1.263 -0.070 -0.806 1.048 -1.161 0.023 RESID 98 (L): -0.982 -0.250 0.315 -0.208 0.431 0.297 RESID 99 (K): 5.343 -0.907 -1.747 0.362 0.207 0.712 RESID 100 (K): -0.003 -0.032 0.739 0.016 1.753 -0.727 RESID 101 (A): -1.835 -0.155 1.189 0.661 1.409 0.563 RESID 102 (T): -6.753 0.285 -2.198 -1.577 1.093 -0.275 RESID 103 (N): 2.525 0.148 -0.685 -0.366 1.845 -0.938 DATA CS_STAT_INFO N RMS: 1019.028 ppm Count: 94 Average Difference: 105.227 +/- 1019.016 ppm DATA CS_STAT_INFO HA RMS: 0.691 ppm Count: 108 Average Difference: 0.052 +/- 0.693 ppm DATA CS_STAT_INFO C RMS: 1023.939 ppm Count: 92 Average Difference: 106.245 +/- 1023.993 ppm DATA CS_STAT_INFO CA RMS: 992.151 ppm Count: 100 Average Difference: 98.654 +/- 992.208 ppm DATA CS_STAT_INFO CB RMS: 3.330 ppm Count: 85 Average Difference: -0.947 +/- 3.211 ppm DATA CS_STAT_INFO HN RMS: 1014.055 ppm Count: 97 Average Difference: 102.804 +/- 1014.071 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 123.285 2.042 RESID 2 (D): HA 4.746 4.746 4.879 -0.133 RESID 2 (D): C 176.061 176.061 176.632 -0.571 RESID 2 (D): CA 53.144 53.144 53.677 -0.533 RESID 2 (D): CB 42.761 42.761 40.609 2.152 RESID 2 (D): H 9.430 9.430 8.692 0.738 RESID 3 (V): N 124.442 124.442 125.586 -1.144 RESID 3 (V): HA 3.447 3.447 3.808 -0.361 RESID 3 (V): C 177.705 177.705 176.968 0.737 RESID 3 (V): CA 66.460 66.460 65.297 1.163 RESID 3 (V): CB 32.669 32.669 32.264 0.405 RESID 3 (V): H 8.549 8.549 8.208 0.341 RESID 4 (E): N 120.767 120.767 119.791 0.976 RESID 4 (E): HA 4.008 4.008 4.186 -0.178 RESID 4 (E): C 180.435 180.435 179.026 1.409 RESID 4 (E): CA 59.058 59.058 59.966 -0.908 RESID 4 (E): CB 29.700 29.700 28.679 1.021 RESID 4 (E): H 8.068 8.068 8.659 -0.591 RESID 5 (K): N 121.422 121.422 119.784 1.638 RESID 5 (K): HA 3.856 3.856 4.143 -0.287 RESID 5 (K): C 180.659 180.659 178.801 1.858 RESID 5 (K): CA 59.831 59.831 58.485 1.346 RESID 5 (K): CB 33.106 33.106 31.889 1.218 RESID 5 (K): H 8.022 8.022 8.324 -0.302 RESID 6 (G): N 107.678 107.678 108.118 -0.440 RESID 6 (G): C 174.426 174.426 175.592 -1.166 RESID 6 (G): CA 46.997 46.997 47.061 -0.064 RESID 6 (G): H 8.587 8.587 8.673 -0.086 RESID 7 (K): N 124.439 124.439 121.430 3.009 RESID 7 (K): HA 2.232 2.232 2.692 -0.460 RESID 7 (K): C 177.774 177.774 177.821 -0.047 RESID 7 (K): CA 59.470 59.470 58.572 0.898 RESID 7 (K): CB 32.288 32.288 31.970 0.318 RESID 7 (K): H 7.978 7.978 7.454 0.524 RESID 8 (K): N 117.447 117.447 120.026 -2.579 RESID 8 (K): HA 3.850 3.850 4.054 -0.204 RESID 8 (K): C 179.607 179.607 178.912 0.695 RESID 8 (K): CA 59.706 59.706 59.333 0.374 RESID 8 (K): CB 32.498 32.498 32.364 0.134 RESID 8 (K): H 6.903 6.903 7.330 -0.427 RESID 9 (I): N 119.415 119.415 118.630 0.785 RESID 9 (I): HA 3.480 3.480 3.918 -0.438 RESID 9 (I): C 177.247 177.247 178.342 -1.095 RESID 9 (I): CA 64.988 64.988 64.693 0.295 RESID 9 (I): CB 37.682 37.682 37.619 0.063 RESID 9 (I): H 7.492 7.492 8.243 -0.751 RESID 10 (F): N 121.305 121.305 121.588 -0.283 RESID 10 (F): HA 3.416 3.416 4.353 -0.937 RESID 10 (F): C 178.987 178.987 177.082 1.905 RESID 10 (F): CA 63.111 63.111 61.012 2.099 RESID 10 (F): CB 39.903 39.903 39.468 0.435 RESID 10 (F): H 8.371 8.371 7.619 0.752 RESID 11 (V): N 121.877 121.877 117.544 4.333 RESID 11 (V): HA 3.818 3.818 3.220 0.598 RESID 11 (V): C 177.919 177.919 176.624 1.295 RESID 11 (V): CA 66.838 66.838 65.187 1.651 RESID 11 (V): CB 32.371 32.371 31.128 1.243 RESID 11 (V): H 8.840 8.840 8.035 0.805 RESID 12 (Q): N 117.713 117.713 116.123 1.590 RESID 12 (Q): HA 4.107 4.107 4.194 -0.087 RESID 12 (Q): C 178.518 178.518 177.175 1.343 RESID 12 (Q): CA 58.951 58.951 56.788 2.163 RESID 12 (Q): CB 29.917 29.917 29.156 0.761 RESID 12 (Q): H 7.801 7.801 7.579 0.223 RESID 13 (K): N 112.840 112.840 119.296 -6.456 RESID 13 (K): HA 4.286 4.286 4.306 -0.020 RESID 13 (K): C 176.952 176.952 177.172 -0.220 RESID 13 (K): CA 56.950 56.950 58.281 -1.331 RESID 13 (K): CB 35.089 35.089 34.027 1.062 RESID 13 (K): H 8.435 8.435 7.781 0.654 RESID 14 (C): N 115.465 115.465 116.820 -1.355 RESID 14 (C): HA 4.420 4.420 4.619 -0.199 RESID 14 (C): C 178.611 178.611 176.414 2.197 RESID 14 (C): CA 55.043 55.043 58.885 -3.842 RESID 14 (C): CB 37.820 37.820 28.350 9.470 RESID 14 (C): H 8.059 8.059 7.510 0.549 RESID 15 (A): N 123.801 123.801 123.520 0.281 RESID 15 (A): HA 5.926 5.926 3.562 2.364 RESID 15 (A): C 178.892 178.892 178.820 0.072 RESID 15 (A): CA 55.549 55.549 54.522 1.027 RESID 15 (A): CB 20.741 20.741 17.530 3.211 RESID 15 (A): H 8.081 8.081 7.735 0.346 RESID 16 (Q): N 117.766 117.766 115.885 1.881 RESID 16 (Q): HA 4.677 4.677 3.885 0.792 RESID 16 (Q): C 178.004 178.004 176.416 1.588 RESID 16 (Q): CA 59.499 59.499 58.331 1.168 RESID 16 (Q): CB 29.153 29.153 28.674 0.479 RESID 16 (Q): H 9.882 9.882 8.333 1.549 RESID 17 (C): N 114.749 114.749 115.775 -1.026 RESID 17 (C): HA 5.968 5.968 4.982 0.986 RESID 17 (C): C 175.926 175.926 173.227 2.699 RESID 17 (C): CA 58.348 58.348 56.712 1.636 RESID 17 (C): CB 36.453 36.453 26.729 9.724 RESID 17 (C): H 9.567 9.567 7.671 1.896 RESID 18 (X): N 119.043 119.043 9998.490 -9879.450 RESID 18 (X): C 177.337 177.337 9998.010 -9820.670 RESID 18 (X): CA 77.285 77.285 9998.800 -9921.510 RESID 18 (X): H 10.857 10.857 9998.170 -9987.310 RESID 19 (T): N 114.199 114.199 114.024 0.175 RESID 19 (T): HA 6.203 6.203 4.660 1.543 RESID 19 (T): C 176.450 176.450 174.805 1.645 RESID 19 (T): CA 61.172 61.172 62.292 -1.120 RESID 19 (T): CB 73.084 73.084 70.485 2.599 RESID 19 (T): H 10.573 10.573 8.754 1.819 RESID 20 (V): N 112.153 112.153 115.819 -3.666 RESID 20 (V): HA 4.974 4.974 3.686 1.288 RESID 20 (V): CA 62.595 62.595 63.340 -0.744 RESID 20 (V): CB 33.146 33.146 29.335 3.811 RESID 20 (V): H 8.850 8.850 8.375 0.475 RESID 21 (E): HA 4.623 4.623 5.136 -0.513 RESID 21 (E): C 178.385 178.385 175.845 2.540 RESID 21 (E): CA 57.443 57.443 52.888 4.555 RESID 21 (E): CB 30.716 30.716 32.566 -1.850 RESID 21 (E): H 9.468 9.468 7.558 1.910 RESID 22 (K): N 127.291 127.291 127.350 -0.059 RESID 22 (K): HA 3.362 3.362 3.718 -0.356 RESID 22 (K): C 178.455 178.455 177.535 0.920 RESID 22 (K): CA 58.772 58.772 57.192 1.580 RESID 22 (K): CB 31.922 31.922 32.122 -0.200 RESID 22 (K): H 9.046 9.046 8.200 0.846 RESID 23 (G): N 118.212 118.212 113.108 5.104 RESID 23 (G): C 175.300 175.300 174.370 0.930 RESID 23 (G): CA 45.495 45.495 45.048 0.447 RESID 23 (G): H 9.382 9.382 7.245 2.137 RESID 24 (G): N 108.270 108.270 108.835 -0.565 RESID 24 (G): C 173.098 173.098 172.789 0.309 RESID 24 (G): CA 45.296 45.296 44.748 0.548 RESID 24 (G): H 8.248 8.248 8.283 -0.035 RESID 25 (K): N 119.305 119.305 120.173 -0.868 RESID 25 (K): HA 4.226 4.226 4.389 -0.163 RESID 25 (K): C 179.741 179.741 174.610 5.131 RESID 25 (K): CA 56.405 56.405 54.197 2.208 RESID 25 (K): CB 34.069 34.069 34.399 -0.330 RESID 25 (K): H 8.771 8.771 7.745 1.026 RESID 26 (H): N 122.542 122.542 119.989 2.553 RESID 26 (H): HA 5.015 5.015 4.466 0.549 RESID 26 (H): C 176.472 176.472 175.283 1.189 RESID 26 (H): CA 56.321 56.321 56.079 0.242 RESID 26 (H): CB 31.291 31.291 30.112 1.179 RESID 26 (H): H 8.819 8.819 8.050 0.769 RESID 27 (K): N 126.438 126.438 126.491 -0.053 RESID 27 (K): HA 4.640 4.640 4.567 0.073 RESID 27 (K): CA 55.438 55.438 55.548 -0.110 RESID 27 (K): H 8.140 8.140 8.134 0.006 RESID 28 (T): HA 3.037 3.037 4.138 -1.101 RESID 28 (T): C 172.334 172.334 173.076 -0.742 RESID 28 (T): CA 66.405 66.405 63.386 3.019 RESID 28 (T): CB 69.165 69.165 68.311 0.854 RESID 28 (T): H 7.895 7.895 8.948 -1.053 RESID 29 (G): N 100.174 100.174 104.488 -4.314 RESID 29 (G): CA 37.770 37.770 43.486 -5.716 RESID 29 (G): H 6.934 6.934 7.683 -0.749 RESID 30 (P): HA 3.711 3.711 4.583 -0.872 RESID 30 (P): C 178.203 178.203 175.478 2.725 RESID 30 (P): CA 60.233 60.233 61.401 -1.168 RESID 30 (P): CB 29.826 29.826 33.278 -3.452 RESID 31 (N): N 127.641 127.641 119.068 8.573 RESID 31 (N): HA 5.911 5.911 4.639 1.272 RESID 31 (N): C 177.382 177.382 176.035 1.347 RESID 31 (N): CA 56.396 56.396 52.634 3.762 RESID 31 (N): CB 41.700 41.700 39.357 2.343 RESID 31 (N): H 11.549 11.549 8.511 3.038 RESID 32 (L): N 122.593 122.593 124.038 -1.445 RESID 32 (L): HA 4.966 4.966 4.271 0.695 RESID 32 (L): C 175.707 175.707 176.242 -0.535 RESID 32 (L): CA 54.644 54.644 53.200 1.444 RESID 32 (L): CB 44.788 44.788 39.794 4.995 RESID 32 (L): H 9.534 9.534 8.517 1.017 RESID 33 (H): N 120.713 120.713 120.802 -0.089 RESID 33 (H): C 178.262 178.262 176.830 1.432 RESID 33 (H): CA 61.802 61.802 56.983 4.819 RESID 33 (H): H 8.070 8.070 7.235 0.835 RESID 34 (G): N 115.406 115.406 113.672 1.734 RESID 34 (G): C 174.580 174.580 174.866 -0.286 RESID 34 (G): CA 46.358 46.358 45.978 0.380 RESID 34 (G): H 8.969 8.969 8.510 0.459 RESID 35 (L): N 117.613 117.613 120.719 -3.106 RESID 35 (L): HA 3.593 3.593 4.297 -0.704 RESID 35 (L): C 177.238 177.238 177.328 -0.090 RESID 35 (L): CA 58.403 58.403 57.630 0.773 RESID 35 (L): CB 44.635 44.635 42.202 2.433 RESID 35 (L): H 7.114 7.114 7.888 -0.774 RESID 36 (F): N 112.666 112.666 115.889 -3.223 RESID 36 (F): HA 3.751 3.751 4.466 -0.715 RESID 36 (F): C 177.954 177.954 176.633 1.321 RESID 36 (F): CA 60.461 60.461 59.953 0.507 RESID 36 (F): CB 37.505 37.505 37.027 0.478 RESID 36 (F): H 8.604 8.604 8.193 0.411 RESID 37 (G): N 111.885 111.885 112.322 -0.437 RESID 37 (G): C 173.567 173.567 173.961 -0.394 RESID 37 (G): CA 45.263 45.263 44.659 0.604 RESID 37 (G): H 9.282 9.282 8.811 0.471 RESID 38 (R): N 124.259 124.259 122.056 2.203 RESID 38 (R): HA 4.618 4.618 4.322 0.296 RESID 38 (R): C 175.127 175.127 175.410 -0.283 RESID 38 (R): CA 55.524 55.524 55.474 0.050 RESID 38 (R): CB 33.658 33.658 31.403 2.255 RESID 38 (R): H 8.166 8.166 8.328 -0.162 RESID 39 (K): N 121.624 121.624 121.148 0.476 RESID 39 (K): HA 4.875 4.875 3.737 1.138 RESID 39 (K): C 177.594 177.594 176.183 1.411 RESID 39 (K): CA 55.876 55.876 55.456 0.420 RESID 39 (K): CB 33.873 33.873 33.251 0.622 RESID 39 (K): H 8.066 8.066 8.124 -0.058 RESID 40 (T): N 109.499 109.499 111.424 -1.925 RESID 40 (T): HA 4.139 4.139 4.192 -0.053 RESID 40 (T): C 176.908 176.908 175.063 1.845 RESID 40 (T): CA 61.858 61.858 62.894 -1.036 RESID 40 (T): CB 69.194 69.194 69.175 0.019 RESID 40 (T): H 7.543 7.543 7.717 -0.174 RESID 41 (G): N 109.984 109.984 110.004 -0.020 RESID 41 (G): C 174.930 174.930 173.595 1.335 RESID 41 (G): CA 46.206 46.206 45.470 0.736 RESID 41 (G): H 9.139 9.139 8.925 0.214 RESID 42 (Q): N 113.478 113.478 117.256 -3.778 RESID 42 (Q): HA 4.401 4.401 4.398 0.003 RESID 42 (Q): C 175.969 175.969 175.192 0.777 RESID 42 (Q): CA 54.940 54.940 55.169 -0.229 RESID 42 (Q): CB 30.233 30.233 30.404 -0.171 RESID 42 (Q): H 7.683 7.683 8.433 -0.750 RESID 43 (A): N 125.988 125.988 125.272 0.716 RESID 43 (A): HA 4.756 4.756 4.704 0.052 RESID 43 (A): CA 51.910 51.910 50.885 1.025 RESID 43 (A): CB 19.032 19.032 18.776 0.256 RESID 43 (A): H 8.037 8.037 8.254 -0.217 RESID 45 (G): C 172.874 172.874 172.829 0.045 RESID 45 (G): CA 46.173 46.173 45.317 0.856 RESID 45 (G): H 8.898 8.898 8.343 0.555 RESID 46 (F): N 120.026 120.026 119.660 0.366 RESID 46 (F): HA 3.640 3.640 4.637 -0.997 RESID 46 (F): C 173.430 173.430 174.038 -0.608 RESID 46 (F): CA 56.857 56.857 56.647 0.210 RESID 46 (F): CB 40.298 40.298 42.456 -2.158 RESID 46 (F): H 6.831 6.831 7.499 -0.668 RESID 47 (T): N 124.028 124.028 122.180 1.848 RESID 47 (T): HA 3.745 3.745 4.207 -0.462 RESID 47 (T): C 171.710 171.710 173.544 -1.834 RESID 47 (T): CA 61.398 61.398 62.049 -0.651 RESID 47 (T): CB 67.744 67.744 68.352 -0.608 RESID 47 (T): H 6.703 6.703 7.309 -0.606 RESID 48 (Y): N 127.004 127.004 126.996 0.008 RESID 48 (Y): HA 4.079 4.079 4.529 -0.450 RESID 48 (Y): C 178.877 178.877 176.665 2.212 RESID 48 (Y): CA 57.975 57.975 59.584 -1.609 RESID 48 (Y): CB 41.924 41.924 39.346 2.578 RESID 48 (Y): H 7.958 7.958 7.880 0.078 RESID 49 (T): N 112.939 112.939 110.949 1.990 RESID 49 (T): HA 4.134 4.134 4.471 -0.337 RESID 49 (T): C 176.431 176.431 175.196 1.235 RESID 49 (T): CA 62.520 62.520 60.735 1.785 RESID 49 (T): CB 71.711 71.711 71.744 -0.033 RESID 49 (T): H 9.604 9.604 8.515 1.089 RESID 50 (D): N 123.168 123.168 122.591 0.577 RESID 50 (D): HA 4.220 4.220 4.291 -0.071 RESID 50 (D): C 178.458 178.458 177.489 0.969 RESID 50 (D): CA 57.728 57.728 58.012 -0.284 RESID 50 (D): CB 39.986 39.986 40.762 -0.776 RESID 50 (D): H 8.830 8.830 9.007 -0.177 RESID 51 (A): N 120.162 120.162 120.469 -0.307 RESID 51 (A): HA 4.155 4.155 4.106 0.049 RESID 51 (A): C 180.119 180.119 179.100 1.019 RESID 51 (A): CA 55.626 55.626 54.711 0.915 RESID 51 (A): CB 19.406 19.406 18.689 0.716 RESID 51 (A): H 8.043 8.043 8.383 -0.340 RESID 52 (N): N 117.588 117.588 115.469 2.119 RESID 52 (N): HA 4.661 4.661 4.685 -0.024 RESID 52 (N): C 179.386 179.386 177.810 1.576 RESID 52 (N): CA 55.377 55.377 55.024 0.353 RESID 52 (N): CB 40.692 40.692 38.872 1.820 RESID 52 (N): H 8.548 8.548 7.662 0.886 RESID 53 (K): N 121.697 121.697 120.304 1.393 RESID 53 (K): HA 3.723 3.723 4.207 -0.484 RESID 53 (K): C 177.884 177.884 177.251 0.633 RESID 53 (K): CA 59.869 59.869 58.185 1.684 RESID 53 (K): CB 32.737 32.737 32.227 0.510 RESID 53 (K): H 8.617 8.617 8.259 0.358 RESID 54 (N): N 113.128 113.128 116.854 -3.726 RESID 54 (N): HA 4.715 4.715 4.540 0.175 RESID 54 (N): C 176.487 176.487 175.141 1.346 RESID 54 (N): CA 53.587 53.587 54.133 -0.546 RESID 54 (N): CB 39.383 39.383 38.760 0.623 RESID 54 (N): H 8.155 8.155 7.758 0.397 RESID 55 (K): N 121.902 121.902 116.622 5.280 RESID 55 (K): HA 4.247 4.247 3.854 0.393 RESID 55 (K): C 178.095 178.095 176.543 1.552 RESID 55 (K): CA 58.631 58.631 56.918 1.713 RESID 55 (K): CB 30.548 30.548 29.556 0.992 RESID 55 (K): H 6.992 6.992 7.446 -0.454 RESID 56 (G): N 103.464 103.464 106.369 -2.905 RESID 56 (G): C 174.871 174.871 174.005 0.866 RESID 56 (G): CA 47.054 47.054 45.793 1.261 RESID 56 (G): H 7.814 7.814 8.434 -0.620 RESID 57 (I): N 111.554 111.554 115.018 -3.464 RESID 57 (I): HA 4.463 4.463 4.483 -0.020 RESID 57 (I): C 174.390 174.390 173.809 0.581 RESID 57 (I): CA 58.054 58.054 58.559 -0.506 RESID 57 (I): CB 41.305 41.305 40.725 0.580 RESID 57 (I): H 6.520 6.520 7.207 -0.687 RESID 58 (T): N 116.798 116.798 116.826 -0.028 RESID 58 (T): HA 4.123 4.123 4.177 -0.054 RESID 58 (T): C 175.074 175.074 174.210 0.864 RESID 58 (T): CA 62.197 62.197 61.127 1.070 RESID 58 (T): CB 70.074 70.074 69.875 0.199 RESID 58 (T): H 8.234 8.234 8.196 0.038 RESID 59 (W): N 129.587 129.587 126.777 2.810 RESID 59 (W): HA 4.654 4.654 4.418 0.236 RESID 59 (W): C 174.014 174.014 175.828 -1.814 RESID 59 (W): CA 57.586 57.586 56.377 1.209 RESID 59 (W): CB 30.013 30.013 28.528 1.485 RESID 59 (W): H 8.719 8.719 8.101 0.618 RESID 60 (K): N 120.541 120.541 122.341 -1.800 RESID 60 (K): HA 4.267 4.267 4.709 -0.442 RESID 60 (K): C 174.984 174.984 176.950 -1.966 RESID 60 (K): CA 55.062 55.062 54.994 0.068 RESID 60 (K): CB 34.414 34.414 35.474 -1.060 RESID 60 (K): H 7.963 7.963 8.811 -0.848 RESID 61 (E): N 123.394 123.394 121.239 2.155 RESID 61 (E): HA 3.605 3.605 4.282 -0.677 RESID 61 (E): C 178.295 178.295 178.072 0.223 RESID 61 (E): CA 63.716 63.716 60.157 3.559 RESID 61 (E): CB 28.912 28.912 29.764 -0.852 RESID 61 (E): H 10.495 10.495 8.968 1.527 RESID 62 (E): N 114.897 114.897 117.367 -2.470 RESID 62 (E): HA 3.923 3.923 4.201 -0.278 RESID 62 (E): C 179.891 179.891 178.894 0.997 RESID 62 (E): CA 61.030 61.030 59.459 1.571 RESID 62 (E): CB 29.784 29.784 28.951 0.833 RESID 62 (E): H 9.539 9.539 8.634 0.905 RESID 63 (T): N 108.917 108.917 112.500 -3.583 RESID 63 (T): HA 4.334 4.334 4.154 0.180 RESID 63 (T): C 177.676 177.676 176.347 1.329 RESID 63 (T): CA 63.270 63.270 65.623 -2.353 RESID 63 (T): CB 69.394 69.394 68.185 1.209 RESID 63 (T): H 7.020 7.020 8.386 -1.366 RESID 64 (L): N 122.453 122.453 121.440 1.013 RESID 64 (L): HA 3.795 3.795 4.025 -0.230 RESID 64 (L): C 178.677 178.677 178.851 -0.174 RESID 64 (L): CA 58.403 58.403 57.400 1.003 RESID 64 (L): CB 42.505 42.505 41.658 0.847 RESID 64 (L): H 8.486 8.486 7.364 1.122 RESID 65 (M): N 118.821 118.821 118.335 0.486 RESID 65 (M): HA 3.612 3.612 3.900 -0.288 RESID 65 (M): C 177.829 177.829 178.357 -0.528 RESID 65 (M): CA 58.337 58.337 59.723 -1.386 RESID 65 (M): CB 32.070 32.070 32.077 -0.007 RESID 65 (M): H 8.201 8.201 7.343 0.858 RESID 66 (E): N 118.013 118.013 117.344 0.669 RESID 66 (E): HA 4.329 4.329 4.096 0.233 RESID 66 (E): C 177.843 177.843 179.026 -1.183 RESID 66 (E): CA 58.500 58.500 58.963 -0.463 RESID 66 (E): CB 31.176 31.176 28.940 2.236 RESID 66 (E): H 6.614 6.614 7.810 -1.196 RESID 67 (Y): N 121.476 121.476 120.484 0.992 RESID 67 (Y): HA 3.958 3.958 4.088 -0.130 RESID 67 (Y): C 177.174 177.174 177.466 -0.292 RESID 67 (Y): CA 60.431 60.431 60.573 -0.142 RESID 67 (Y): CB 40.597 40.597 38.446 2.151 RESID 67 (Y): H 8.055 8.055 7.177 0.878 RESID 68 (L): N 111.349 111.349 118.337 -6.988 RESID 68 (L): HA 2.573 2.573 3.942 -1.369 RESID 68 (L): C 176.974 176.974 178.201 -1.227 RESID 68 (L): CA 55.952 55.952 56.814 -0.862 RESID 68 (L): CB 29.589 29.589 41.894 -12.305 RESID 68 (L): H 8.057 8.057 8.335 -0.278 RESID 69 (E): N 119.386 119.386 117.333 2.053 RESID 69 (E): HA 3.823 3.823 4.360 -0.537 RESID 69 (E): C 176.671 176.671 176.627 0.044 RESID 69 (E): CA 58.972 58.972 57.860 1.112 RESID 69 (E): CB 29.991 29.991 30.475 -0.484 RESID 69 (E): H 6.780 6.780 7.866 -1.086 RESID 70 (N): N 105.939 105.939 116.440 -10.501 RESID 70 (N): HA 4.335 4.335 4.917 -0.582 RESID 70 (N): CA 52.079 52.079 51.937 0.142 RESID 70 (N): CB 38.200 38.200 38.941 -0.741 RESID 70 (N): H 6.648 6.648 7.298 -0.650 RESID 71 (P): HA 5.411 5.411 3.243 2.168 RESID 71 (P): C 178.905 178.905 177.972 0.933 RESID 71 (P): CA 68.134 68.134 64.866 3.268 RESID 71 (P): CB 34.099 34.099 31.564 2.535 RESID 72 (K): N 115.879 115.879 117.427 -1.548 RESID 72 (K): HA 5.203 5.203 4.080 1.123 RESID 72 (K): C 178.668 178.668 178.678 -0.010 RESID 72 (K): CA 59.533 59.533 58.830 0.703 RESID 72 (K): CB 33.194 33.194 31.816 1.378 RESID 72 (K): H 9.396 9.396 8.342 1.054 RESID 73 (K): N 119.836 119.836 118.240 1.596 RESID 73 (K): HA 4.453 4.453 4.087 0.366 RESID 73 (K): C 179.369 179.369 178.191 1.178 RESID 73 (K): CA 58.516 58.516 58.772 -0.256 RESID 73 (K): CB 33.855 33.855 32.193 1.662 RESID 73 (K): H 7.781 7.781 7.873 -0.092 RESID 74 (Y): N 120.782 120.782 118.261 2.521 RESID 74 (Y): HA 4.732 4.732 4.358 0.374 RESID 74 (Y): C 176.660 176.660 176.140 0.520 RESID 74 (Y): CA 62.128 62.128 61.438 0.690 RESID 74 (Y): CB 40.920 40.920 40.181 0.739 RESID 74 (Y): H 8.096 8.096 7.813 0.283 RESID 75 (I): N 115.452 115.452 117.938 -2.486 RESID 75 (I): CA 60.018 60.018 58.826 1.192 RESID 75 (I): H 9.422 9.422 7.667 1.755 RESID 76 (P): HA 5.179 5.179 4.332 0.847 RESID 76 (P): C 179.422 179.422 177.405 2.017 RESID 76 (P): CA 64.964 64.964 65.137 -0.173 RESID 76 (P): CB 31.841 31.841 31.766 0.075 RESID 77 (G): N 111.897 111.897 111.191 0.706 RESID 77 (G): C 176.491 176.491 174.521 1.970 RESID 77 (G): CA 45.161 45.161 44.832 0.329 RESID 77 (G): H 9.324 9.324 8.528 0.796 RESID 78 (T): N 115.453 115.453 119.036 -3.583 RESID 78 (T): HA 5.253 5.253 4.280 0.973 RESID 78 (T): C 173.519 173.519 174.185 -0.666 RESID 78 (T): CA 62.269 62.269 62.932 -0.663 RESID 78 (T): CB 71.000 71.000 69.731 1.269 RESID 78 (T): H 8.977 8.977 7.974 1.003 RESID 79 (K): N 124.047 124.047 129.938 -5.891 RESID 79 (K): HA 4.906 4.906 4.361 0.545 RESID 79 (K): C 175.167 175.167 175.467 -0.300 RESID 79 (K): CA 55.692 55.692 56.634 -0.942 RESID 79 (K): CB 32.367 32.367 31.954 0.413 RESID 79 (K): H 8.233 8.233 8.705 -0.472 RESID 80 (M): N 123.146 123.146 124.214 -1.068 RESID 80 (M): HA 2.801 2.801 4.567 -1.766 RESID 80 (M): C 175.469 175.469 173.485 1.984 RESID 80 (M): CA 64.697 64.697 55.411 9.286 RESID 80 (M): CB 33.818 33.818 33.786 0.032 RESID 80 (M): H 9.208 9.208 8.029 1.179 RESID 81 (I): N 135.607 135.607 125.908 9.699 RESID 81 (I): HA 5.050 5.050 4.362 0.688 RESID 81 (I): C 175.576 175.576 174.590 0.986 RESID 81 (I): CA 61.361 61.361 61.238 0.123 RESID 81 (I): CB 35.892 35.892 38.789 -2.897 RESID 81 (I): H 8.516 8.516 8.327 0.189 RESID 82 (F): N 126.603 126.603 127.191 -0.588 RESID 82 (F): HA 3.520 3.520 4.732 -1.212 RESID 82 (F): CA 59.849 59.849 58.390 1.459 RESID 82 (F): CB 44.420 44.420 41.129 3.291 RESID 82 (F): H 8.928 8.928 8.456 0.472 RESID 83 (A): CB 40.141 40.141 19.673 20.468 RESID 84 (G): N 100.443 100.443 109.733 -9.290 RESID 84 (G): C 172.206 172.206 173.050 -0.844 RESID 84 (G): CA 43.506 43.506 44.217 -0.711 RESID 84 (G): H 4.719 4.719 8.352 -3.633 RESID 85 (I): N 121.145 121.145 117.857 3.288 RESID 85 (I): HA 3.841 3.841 4.212 -0.371 RESID 85 (I): C 175.135 175.135 175.442 -0.307 RESID 85 (I): CA 59.341 59.341 60.493 -1.152 RESID 85 (I): CB 39.221 39.221 41.854 -2.633 RESID 85 (I): H 7.972 7.972 7.366 0.606 RESID 86 (K): N 127.686 127.686 123.495 4.191 RESID 86 (K): HA 3.935 3.935 4.444 -0.509 RESID 86 (K): C 178.878 178.878 176.620 2.258 RESID 86 (K): CA 58.742 58.742 55.903 2.839 RESID 86 (K): CB 32.805 32.805 34.461 -1.656 RESID 86 (K): H 8.407 8.407 8.479 -0.072 RESID 87 (K): N 120.624 120.624 121.123 -0.499 RESID 87 (K): HA 4.125 4.125 4.464 -0.339 RESID 87 (K): CA 57.666 57.666 55.749 1.917 RESID 87 (K): H 8.192 8.192 8.275 -0.083 RESID 88 (K): N 129.496 129.496 124.092 5.404 RESID 88 (K): HA 3.470 3.470 3.984 -0.514 RESID 88 (K): C 178.422 178.422 178.089 0.333 RESID 88 (K): CA 60.893 60.893 60.624 0.269 RESID 88 (K): CB 32.773 32.773 32.107 0.666 RESID 88 (K): H 8.953 8.953 8.928 0.025 RESID 89 (T): N 110.431 110.431 110.744 -0.313 RESID 89 (T): HA 3.886 3.886 4.113 -0.227 RESID 89 (T): C 176.160 176.160 176.687 -0.527 RESID 89 (T): CA 65.219 65.219 65.169 0.050 RESID 89 (T): CB 68.202 68.202 68.358 -0.156 RESID 89 (T): H 8.168 8.168 8.239 -0.071 RESID 90 (E): N 119.164 119.164 121.634 -2.470 RESID 90 (E): HA 3.942 3.942 4.021 -0.079 RESID 90 (E): C 178.756 178.756 179.102 -0.346 RESID 90 (E): CA 58.680 58.680 60.381 -1.701 RESID 90 (E): CB 30.317 30.317 29.400 0.917 RESID 90 (E): H 6.051 6.051 8.653 -2.602 RESID 91 (R): N 117.465 117.465 117.926 -0.461 RESID 91 (R): HA 3.179 3.179 4.120 -0.941 RESID 91 (R): C 177.637 177.637 178.550 -0.913 RESID 91 (R): CA 61.720 61.720 59.195 2.525 RESID 91 (R): CB 31.311 31.311 30.058 1.254 RESID 91 (R): H 7.096 7.096 7.617 -0.521 RESID 92 (E): N 118.048 118.048 120.556 -2.508 RESID 92 (E): HA 3.533 3.533 3.970 -0.437 RESID 92 (E): C 180.174 180.174 178.520 1.654 RESID 92 (E): CA 59.783 59.783 59.951 -0.168 RESID 92 (E): CB 29.837 29.837 29.570 0.267 RESID 92 (E): H 8.252 8.252 8.653 -0.401 RESID 93 (D): N 123.093 123.093 119.974 3.119 RESID 93 (D): HA 4.454 4.454 4.481 -0.027 RESID 93 (D): C 177.791 177.791 178.882 -1.091 RESID 93 (D): CA 58.371 58.371 57.124 1.247 RESID 93 (D): CB 39.567 39.567 40.358 -0.791 RESID 93 (D): H 8.177 8.177 8.492 -0.315 RESID 94 (L): N 121.052 121.052 121.460 -0.408 RESID 94 (L): HA 3.772 3.772 4.368 -0.596 RESID 94 (L): C 178.413 178.413 178.826 -0.413 RESID 94 (L): CA 58.472 58.472 57.863 0.609 RESID 94 (L): CB 41.515 41.515 42.014 -0.499 RESID 94 (L): H 7.942 7.942 7.716 0.226 RESID 95 (I): N 119.807 119.807 119.217 0.590 RESID 95 (I): HA 3.070 3.070 3.812 -0.742 RESID 95 (I): C 176.377 176.377 177.598 -1.221 RESID 95 (I): CA 66.087 66.087 65.537 0.549 RESID 95 (I): CB 37.798 37.798 37.636 0.162 RESID 95 (I): H 8.388 8.388 8.587 -0.199 RESID 96 (A): N 123.152 123.152 123.516 -0.364 RESID 96 (A): HA 3.891 3.891 3.993 -0.102 RESID 96 (A): C 180.944 180.944 179.294 1.650 RESID 96 (A): CA 55.411 55.411 55.190 0.221 RESID 96 (A): CB 17.600 17.600 17.919 -0.319 RESID 96 (A): H 7.768 7.768 8.251 -0.483 RESID 97 (Y): N 118.271 118.271 119.858 -1.587 RESID 97 (Y): HA 4.124 4.124 4.146 -0.022 RESID 97 (Y): C 176.502 176.502 177.343 -0.841 RESID 97 (Y): CA 62.043 62.043 61.254 0.789 RESID 97 (Y): CB 37.649 37.649 38.798 -1.149 RESID 97 (Y): H 7.909 7.909 8.142 -0.233 RESID 98 (L): N 119.198 119.198 120.377 -1.179 RESID 98 (L): HA 3.317 3.317 3.481 -0.164 RESID 98 (L): C 179.347 179.347 179.093 0.254 RESID 98 (L): CA 57.975 57.975 58.254 -0.279 RESID 98 (L): CB 42.100 42.100 41.688 0.412 RESID 98 (L): H 8.706 8.706 8.578 0.128 RESID 99 (K): N 124.160 124.160 117.694 6.466 RESID 99 (K): HA 2.469 2.469 3.582 -1.113 RESID 99 (K): C 177.135 177.135 177.980 -0.845 RESID 99 (K): CA 59.569 59.569 59.035 0.534 RESID 99 (K): CB 32.273 32.273 32.159 0.114 RESID 99 (K): H 8.801 8.801 8.050 0.751 RESID 100 (K): N 117.416 117.416 115.728 1.688 RESID 100 (K): HA 4.058 4.058 4.187 -0.129 RESID 100 (K): C 178.925 178.925 177.231 1.694 RESID 100 (K): CA 58.206 58.206 57.916 0.290 RESID 100 (K): CB 33.716 33.716 32.920 0.796 RESID 100 (K): H 6.728 6.728 7.223 -0.495 RESID 101 (A): N 119.942 119.942 121.389 -1.447 RESID 101 (A): HA 4.017 4.017 4.167 -0.150 RESID 101 (A): C 180.023 180.023 178.110 1.913 RESID 101 (A): CA 55.191 55.191 54.049 1.142 RESID 101 (A): CB 19.281 19.281 18.823 0.458 RESID 101 (A): H 8.600 8.600 7.731 0.869 RESID 102 (T): N 102.435 102.435 109.642 -7.207 RESID 102 (T): HA 4.580 4.580 4.255 0.325 RESID 102 (T): C 173.419 173.419 175.959 -2.540 RESID 102 (T): CA 62.434 62.434 64.472 -2.038 RESID 102 (T): CB 69.700 69.700 68.743 0.957 RESID 102 (T): H 7.874 7.874 8.280 -0.406 RESID 103 (N): N 119.206 119.206 117.058 2.148 RESID 103 (N): HA 4.922 4.922 4.769 0.153 RESID 103 (N): C 174.247 174.247 174.783 -0.536 RESID 103 (N): CA 53.053 53.053 53.636 -0.583 RESID 103 (N): CB 42.095 42.095 39.602 2.493 RESID 103 (N): H 7.110 7.110 8.493 -1.383 N HA C CA CB H RESID 3 (V): -1.144 -0.361 0.737 1.163 0.405 0.341 RESID 4 (E): 0.976 -0.178 1.409 -0.908 1.021 -0.591 RESID 5 (K): 1.638 -0.287 1.858 1.346 1.218 -0.302 RESID 6 (G): -0.440 ----- -1.166 -0.064 ----- -0.086 RESID 7 (K): 3.009 -0.460 -0.047 0.898 0.318 0.524 RESID 8 (K): -2.579 -0.204 0.695 0.374 0.134 -0.427 RESID 9 (I): 0.785 -0.438 -1.095 0.295 0.063 -0.751 RESID 10 (F): -0.283 -0.937 1.905 2.099 0.435 0.752 RESID 11 (V): 4.333 0.598 1.295 1.651 1.243 0.805 RESID 12 (Q): 1.590 -0.087 1.343 2.163 0.761 0.223 RESID 13 (K): -6.456 -0.020 -0.220 -1.331 1.062 0.654 RESID 14 (C): -1.355 -0.199 2.197 -3.842 9.470 0.549 RESID 15 (A): 0.281 2.364 0.072 1.027 3.211 0.346 RESID 16 (Q): 1.881 0.792 1.588 1.168 0.479 1.549 RESID 17 (C): -1.026 0.986 2.699 1.636 9.724 1.896 RESID 18 (X): -9879.450 ----- -9820.670 -9921.510 ----- -9987.310 RESID 19 (T): 0.175 1.543 1.645 -1.120 2.599 1.819 RESID 20 (V): -3.666 1.288 ----- -0.744 3.811 0.475 RESID 21 (E): ----- -0.513 2.540 4.555 -1.850 1.910 RESID 22 (K): -0.059 -0.356 0.920 1.580 -0.200 0.846 RESID 23 (G): 5.104 ----- 0.930 0.447 ----- 2.137 RESID 24 (G): -0.565 ----- 0.309 0.548 ----- -0.035 RESID 25 (K): -0.868 -0.163 5.131 2.208 -0.330 1.026 RESID 26 (H): 2.553 0.549 1.189 0.242 1.179 0.769 RESID 27 (K): -0.053 0.073 ----- -0.110 ----- 0.006 RESID 28 (T): ----- -1.101 -0.742 3.019 0.854 -1.053 RESID 29 (G): -4.314 ----- ----- -5.716 ----- -0.749 RESID 30 (P): ----- -0.872 2.725 -1.168 -3.452 ----- RESID 31 (N): 8.573 1.272 1.347 3.762 2.343 3.038 RESID 32 (L): -1.445 0.695 -0.535 1.444 4.995 1.017 RESID 33 (H): -0.089 ----- 1.432 4.819 ----- 0.835 RESID 34 (G): 1.734 ----- -0.286 0.380 ----- 0.459 RESID 35 (L): -3.106 -0.704 -0.090 0.773 2.433 -0.774 RESID 36 (F): -3.223 -0.715 1.321 0.507 0.478 0.411 RESID 37 (G): -0.437 ----- -0.394 0.604 ----- 0.471 RESID 38 (R): 2.203 0.296 -0.283 0.050 2.255 -0.162 RESID 39 (K): 0.476 1.138 1.411 0.420 0.622 -0.058 RESID 40 (T): -1.925 -0.053 1.845 -1.036 0.019 -0.174 RESID 41 (G): -0.020 ----- 1.335 0.736 ----- 0.214 RESID 42 (Q): -3.778 0.003 0.777 -0.229 -0.171 -0.750 RESID 43 (A): 0.716 0.052 ----- 1.025 0.256 -0.217 RESID 45 (G): ----- ----- 0.045 0.856 ----- 0.555 RESID 46 (F): 0.366 -0.997 -0.608 0.210 -2.158 -0.668 RESID 47 (T): 1.848 -0.462 -1.834 -0.651 -0.608 -0.606 RESID 48 (Y): 0.008 -0.450 2.212 -1.609 2.578 0.078 RESID 49 (T): 1.990 -0.337 1.235 1.785 -0.033 1.089 RESID 50 (D): 0.577 -0.071 0.969 -0.284 -0.776 -0.177 RESID 51 (A): -0.307 0.049 1.019 0.915 0.716 -0.340 RESID 52 (N): 2.119 -0.024 1.576 0.353 1.820 0.886 RESID 53 (K): 1.393 -0.484 0.633 1.684 0.510 0.358 RESID 54 (N): -3.726 0.175 1.346 -0.546 0.623 0.397 RESID 55 (K): 5.280 0.393 1.552 1.713 0.992 -0.454 RESID 56 (G): -2.905 ----- 0.866 1.261 ----- -0.620 RESID 57 (I): -3.464 -0.020 0.581 -0.506 0.580 -0.687 RESID 58 (T): -0.028 -0.054 0.864 1.070 0.199 0.038 RESID 59 (W): 2.810 0.236 -1.814 1.209 1.485 0.618 RESID 60 (K): -1.800 -0.442 -1.966 0.068 -1.060 -0.848 RESID 61 (E): 2.155 -0.677 0.223 3.559 -0.852 1.527 RESID 62 (E): -2.470 -0.278 0.997 1.571 0.833 0.905 RESID 63 (T): -3.583 0.180 1.329 -2.353 1.209 -1.366 RESID 64 (L): 1.013 -0.230 -0.174 1.003 0.847 1.122 RESID 65 (M): 0.486 -0.288 -0.528 -1.386 -0.007 0.858 RESID 66 (E): 0.669 0.233 -1.183 -0.463 2.236 -1.196 RESID 67 (Y): 0.992 -0.130 -0.292 -0.142 2.151 0.878 RESID 68 (L): -6.988 -1.369 -1.227 -0.862 -12.305 -0.278 RESID 69 (E): 2.053 -0.537 0.044 1.112 -0.484 -1.086 RESID 70 (N): -10.501 -0.582 ----- 0.142 -0.741 -0.650 RESID 71 (P): ----- 2.168 0.933 3.268 2.535 ----- RESID 72 (K): -1.548 1.123 -0.010 0.703 1.378 1.054 RESID 73 (K): 1.596 0.366 1.178 -0.256 1.662 -0.092 RESID 74 (Y): 2.521 0.374 0.520 0.690 0.739 0.283 RESID 75 (I): -2.486 ----- ----- 1.192 ----- 1.755 RESID 76 (P): ----- 0.847 2.017 -0.173 0.075 ----- RESID 77 (G): 0.706 ----- 1.970 0.329 ----- 0.796 RESID 78 (T): -3.583 0.973 -0.666 -0.663 1.269 1.003 RESID 79 (K): -5.891 0.545 -0.300 -0.942 0.413 -0.472 RESID 80 (M): -1.068 -1.766 1.984 9.286 0.032 1.179 RESID 81 (I): 9.699 0.688 0.986 0.123 -2.897 0.189 RESID 82 (F): -0.588 -1.212 ----- 1.459 3.291 0.472 RESID 83 (A): ----- ----- ----- ----- 20.468 ----- RESID 84 (G): -9.290 ----- -0.844 -0.711 ----- -3.633 RESID 85 (I): 3.288 -0.371 -0.307 -1.152 -2.633 0.606 RESID 86 (K): 4.191 -0.509 2.258 2.839 -1.656 -0.072 RESID 87 (K): -0.499 -0.339 ----- 1.917 ----- -0.083 RESID 88 (K): 5.404 -0.514 0.333 0.269 0.666 0.025 RESID 89 (T): -0.313 -0.227 -0.527 0.050 -0.156 -0.071 RESID 90 (E): -2.470 -0.079 -0.346 -1.701 0.917 -2.602 RESID 91 (R): -0.461 -0.941 -0.913 2.525 1.254 -0.521 RESID 92 (E): -2.508 -0.437 1.654 -0.168 0.267 -0.401 RESID 93 (D): 3.119 -0.027 -1.091 1.247 -0.791 -0.315 RESID 94 (L): -0.408 -0.596 -0.413 0.609 -0.499 0.226 RESID 95 (I): 0.590 -0.742 -1.221 0.549 0.162 -0.199 RESID 96 (A): -0.364 -0.102 1.650 0.221 -0.319 -0.483 RESID 97 (Y): -1.587 -0.022 -0.841 0.789 -1.149 -0.233 RESID 98 (L): -1.179 -0.164 0.254 -0.279 0.412 0.128 RESID 99 (K): 6.466 -1.113 -0.845 0.534 0.114 0.751 RESID 100 (K): 1.688 -0.129 1.694 0.290 0.796 -0.495 RESID 101 (A): -1.447 -0.150 1.913 1.142 0.458 0.869 RESID 102 (T): -7.207 0.325 -2.540 -2.038 0.957 -0.406 RESID 103 (N): 2.148 0.153 -0.536 -0.583 2.493 -1.383 DATA CS_STAT_INFO N RMS: 1018.992 ppm Count: 94 Average Difference: 105.231 +/- 1018.979 ppm DATA CS_STAT_INFO HA RMS: 0.689 ppm Count: 108 Average Difference: 0.070 +/- 0.689 ppm DATA CS_STAT_INFO C RMS: 1023.877 ppm Count: 92 Average Difference: 106.213 +/- 1023.933 ppm DATA CS_STAT_INFO CA RMS: 992.153 ppm Count: 100 Average Difference: 98.663 +/- 992.209 ppm DATA CS_STAT_INFO CB RMS: 3.340 ppm Count: 85 Average Difference: -0.889 +/- 3.239 ppm DATA CS_STAT_INFO HN RMS: 1014.058 ppm Count: 97 Average Difference: 102.798 +/- 1014.075 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 122.833 2.494 RESID 2 (D): HA 4.746 4.746 5.074 -0.328 RESID 2 (D): C 176.061 176.061 176.241 -0.180 RESID 2 (D): CA 53.144 53.144 53.524 -0.380 RESID 2 (D): CB 42.761 42.761 41.018 1.743 RESID 2 (D): H 9.430 9.430 8.587 0.843 RESID 3 (V): N 124.442 124.442 125.212 -0.770 RESID 3 (V): HA 3.447 3.447 3.793 -0.346 RESID 3 (V): C 177.705 177.705 177.022 0.683 RESID 3 (V): CA 66.460 66.460 65.723 0.737 RESID 3 (V): CB 32.669 32.669 32.348 0.321 RESID 3 (V): H 8.549 8.549 8.457 0.092 RESID 4 (E): N 120.767 120.767 120.668 0.099 RESID 4 (E): HA 4.008 4.008 4.162 -0.154 RESID 4 (E): C 180.435 180.435 178.303 2.132 RESID 4 (E): CA 59.058 59.058 59.934 -0.876 RESID 4 (E): CB 29.700 29.700 28.942 0.758 RESID 4 (E): H 8.068 8.068 8.536 -0.468 RESID 5 (K): N 121.422 121.422 119.777 1.645 RESID 5 (K): HA 3.856 3.856 4.166 -0.310 RESID 5 (K): C 180.659 180.659 178.784 1.875 RESID 5 (K): CA 59.831 59.831 58.533 1.298 RESID 5 (K): CB 33.106 33.106 31.766 1.340 RESID 5 (K): H 8.022 8.022 8.280 -0.258 RESID 6 (G): N 107.678 107.678 108.399 -0.721 RESID 6 (G): C 174.426 174.426 175.565 -1.139 RESID 6 (G): CA 46.997 46.997 47.076 -0.079 RESID 6 (G): H 8.587 8.587 8.682 -0.095 RESID 7 (K): N 124.439 124.439 121.437 3.002 RESID 7 (K): HA 2.232 2.232 2.627 -0.395 RESID 7 (K): C 177.774 177.774 177.800 -0.026 RESID 7 (K): CA 59.470 59.470 58.547 0.923 RESID 7 (K): CB 32.288 32.288 31.948 0.340 RESID 7 (K): H 7.978 7.978 7.566 0.412 RESID 8 (K): N 117.447 117.447 119.969 -2.522 RESID 8 (K): HA 3.850 3.850 4.056 -0.206 RESID 8 (K): C 179.607 179.607 178.918 0.689 RESID 8 (K): CA 59.706 59.706 59.319 0.387 RESID 8 (K): CB 32.498 32.498 32.368 0.130 RESID 8 (K): H 6.903 6.903 7.308 -0.405 RESID 9 (I): N 119.415 119.415 118.611 0.804 RESID 9 (I): HA 3.480 3.480 3.940 -0.460 RESID 9 (I): C 177.247 177.247 178.364 -1.117 RESID 9 (I): CA 64.988 64.988 64.695 0.293 RESID 9 (I): CB 37.682 37.682 37.619 0.063 RESID 9 (I): H 7.492 7.492 8.282 -0.790 RESID 10 (F): N 121.305 121.305 121.060 0.245 RESID 10 (F): HA 3.416 3.416 4.351 -0.935 RESID 10 (F): C 178.987 178.987 177.235 1.752 RESID 10 (F): CA 63.111 63.111 60.962 2.149 RESID 10 (F): CB 39.903 39.903 39.729 0.174 RESID 10 (F): H 8.371 8.371 7.618 0.753 RESID 11 (V): N 121.877 121.877 116.243 5.634 RESID 11 (V): HA 3.818 3.818 3.234 0.584 RESID 11 (V): C 177.919 177.919 176.568 1.351 RESID 11 (V): CA 66.838 66.838 65.206 1.632 RESID 11 (V): CB 32.371 32.371 31.558 0.813 RESID 11 (V): H 8.840 8.840 7.986 0.854 RESID 12 (Q): N 117.713 117.713 115.857 1.856 RESID 12 (Q): HA 4.107 4.107 4.254 -0.147 RESID 12 (Q): C 178.518 178.518 177.264 1.254 RESID 12 (Q): CA 58.951 58.951 56.873 2.079 RESID 12 (Q): CB 29.917 29.917 29.599 0.318 RESID 12 (Q): H 7.801 7.801 7.550 0.251 RESID 13 (K): N 112.840 112.840 118.326 -5.486 RESID 13 (K): HA 4.286 4.286 4.622 -0.336 RESID 13 (K): C 176.952 176.952 177.188 -0.236 RESID 13 (K): CA 56.950 56.950 58.358 -1.408 RESID 13 (K): CB 35.089 35.089 34.083 1.006 RESID 13 (K): H 8.435 8.435 7.962 0.473 RESID 14 (C): N 115.465 115.465 116.997 -1.532 RESID 14 (C): HA 4.420 4.420 4.665 -0.245 RESID 14 (C): C 178.611 178.611 176.514 2.097 RESID 14 (C): CA 55.043 55.043 59.105 -4.061 RESID 14 (C): CB 37.820 37.820 28.072 9.748 RESID 14 (C): H 8.059 8.059 7.532 0.527 RESID 15 (A): N 123.801 123.801 123.517 0.284 RESID 15 (A): HA 5.926 5.926 3.756 2.170 RESID 15 (A): C 178.892 178.892 178.660 0.232 RESID 15 (A): CA 55.549 55.549 54.386 1.163 RESID 15 (A): CB 20.741 20.741 17.702 3.039 RESID 15 (A): H 8.081 8.081 7.633 0.448 RESID 16 (Q): N 117.766 117.766 115.553 2.213 RESID 16 (Q): HA 4.677 4.677 3.888 0.789 RESID 16 (Q): C 178.004 178.004 176.186 1.818 RESID 16 (Q): CA 59.499 59.499 58.293 1.206 RESID 16 (Q): CB 29.153 29.153 28.666 0.487 RESID 16 (Q): H 9.882 9.882 8.323 1.559 RESID 17 (C): N 114.749 114.749 114.177 0.572 RESID 17 (C): HA 5.968 5.968 5.029 0.939 RESID 17 (C): C 175.926 175.926 173.161 2.765 RESID 17 (C): CA 58.348 58.348 57.416 0.932 RESID 17 (C): CB 36.453 36.453 27.265 9.188 RESID 17 (C): H 9.567 9.567 7.689 1.878 RESID 18 (X): N 119.043 119.043 9998.060 -9879.020 RESID 18 (X): C 177.337 177.337 9998.540 -9821.200 RESID 18 (X): CA 77.285 77.285 9998.710 -9921.420 RESID 18 (X): H 10.857 10.857 9998.500 -9987.640 RESID 19 (T): N 114.199 114.199 113.127 1.072 RESID 19 (T): HA 6.203 6.203 4.680 1.523 RESID 19 (T): C 176.450 176.450 175.312 1.138 RESID 19 (T): CA 61.172 61.172 62.410 -1.238 RESID 19 (T): CB 73.084 73.084 71.012 2.072 RESID 19 (T): H 10.573 10.573 8.869 1.704 RESID 20 (V): N 112.153 112.153 116.490 -4.337 RESID 20 (V): HA 4.974 4.974 3.783 1.191 RESID 20 (V): CA 62.595 62.595 63.813 -1.218 RESID 20 (V): CB 33.146 33.146 30.052 3.094 RESID 20 (V): H 8.850 8.850 8.218 0.632 RESID 21 (E): HA 4.623 4.623 5.006 -0.383 RESID 21 (E): C 178.385 178.385 176.189 2.196 RESID 21 (E): CA 57.443 57.443 53.487 3.956 RESID 21 (E): CB 30.716 30.716 32.891 -2.175 RESID 21 (E): H 9.468 9.468 7.851 1.617 RESID 22 (K): N 127.291 127.291 125.999 1.292 RESID 22 (K): HA 3.362 3.362 3.366 -0.004 RESID 22 (K): C 178.455 178.455 177.141 1.314 RESID 22 (K): CA 58.772 58.772 57.826 0.946 RESID 22 (K): CB 31.922 31.922 31.958 -0.036 RESID 22 (K): H 9.046 9.046 8.701 0.345 RESID 23 (G): N 118.212 118.212 111.621 6.591 RESID 23 (G): C 175.300 175.300 174.037 1.263 RESID 23 (G): CA 45.495 45.495 45.267 0.227 RESID 23 (G): H 9.382 9.382 7.920 1.462 RESID 24 (G): N 108.270 108.270 107.509 0.761 RESID 24 (G): C 173.098 173.098 173.132 -0.034 RESID 24 (G): CA 45.296 45.296 44.386 0.909 RESID 24 (G): H 8.248 8.248 8.101 0.147 RESID 25 (K): N 119.305 119.305 120.753 -1.448 RESID 25 (K): HA 4.226 4.226 4.498 -0.272 RESID 25 (K): C 179.741 179.741 175.167 4.574 RESID 25 (K): CA 56.405 56.405 54.541 1.865 RESID 25 (K): CB 34.069 34.069 34.222 -0.153 RESID 25 (K): H 8.771 8.771 8.223 0.548 RESID 26 (H): N 122.542 122.542 123.080 -0.538 RESID 26 (H): HA 5.015 5.015 4.669 0.346 RESID 26 (H): C 176.472 176.472 174.785 1.687 RESID 26 (H): CA 56.321 56.321 55.408 0.913 RESID 26 (H): CB 31.291 31.291 29.772 1.519 RESID 26 (H): H 8.819 8.819 8.086 0.733 RESID 27 (K): N 126.438 126.438 123.254 3.184 RESID 27 (K): HA 4.640 4.640 4.610 0.030 RESID 27 (K): CA 55.438 55.438 55.040 0.398 RESID 27 (K): H 8.140 8.140 7.881 0.259 RESID 28 (T): HA 3.037 3.037 4.039 -1.002 RESID 28 (T): C 172.334 172.334 173.266 -0.932 RESID 28 (T): CA 66.405 66.405 63.788 2.617 RESID 28 (T): CB 69.165 69.165 67.881 1.284 RESID 28 (T): H 7.895 7.895 9.107 -1.212 RESID 29 (G): N 100.174 100.174 104.602 -4.428 RESID 29 (G): CA 37.770 37.770 43.812 -6.043 RESID 29 (G): H 6.934 6.934 7.579 -0.645 RESID 30 (P): HA 3.711 3.711 4.583 -0.872 RESID 30 (P): C 178.203 178.203 175.505 2.698 RESID 30 (P): CA 60.233 60.233 61.656 -1.423 RESID 30 (P): CB 29.826 29.826 33.491 -3.665 RESID 31 (N): N 127.641 127.641 118.752 8.889 RESID 31 (N): HA 5.911 5.911 4.588 1.323 RESID 31 (N): C 177.382 177.382 176.325 1.057 RESID 31 (N): CA 56.396 56.396 52.806 3.590 RESID 31 (N): CB 41.700 41.700 38.446 3.254 RESID 31 (N): H 11.549 11.549 8.078 3.471 RESID 32 (L): N 122.593 122.593 121.223 1.370 RESID 32 (L): HA 4.966 4.966 4.347 0.619 RESID 32 (L): C 175.707 175.707 176.660 -0.953 RESID 32 (L): CA 54.644 54.644 53.350 1.294 RESID 32 (L): CB 44.788 44.788 39.983 4.804 RESID 32 (L): H 9.534 9.534 8.547 0.987 RESID 33 (H): N 120.713 120.713 120.255 0.458 RESID 33 (H): C 178.262 178.262 176.489 1.773 RESID 33 (H): CA 61.802 61.802 57.103 4.699 RESID 33 (H): H 8.070 8.070 7.302 0.768 RESID 34 (G): N 115.406 115.406 113.762 1.644 RESID 34 (G): C 174.580 174.580 174.726 -0.146 RESID 34 (G): CA 46.358 46.358 45.907 0.451 RESID 34 (G): H 8.969 8.969 8.877 0.092 RESID 35 (L): N 117.613 117.613 120.788 -3.175 RESID 35 (L): HA 3.593 3.593 4.381 -0.788 RESID 35 (L): C 177.238 177.238 177.333 -0.095 RESID 35 (L): CA 58.403 58.403 57.932 0.471 RESID 35 (L): CB 44.635 44.635 42.297 2.338 RESID 35 (L): H 7.114 7.114 7.961 -0.847 RESID 36 (F): N 112.666 112.666 116.673 -4.007 RESID 36 (F): HA 3.751 3.751 4.551 -0.800 RESID 36 (F): C 177.954 177.954 176.624 1.330 RESID 36 (F): CA 60.461 60.461 59.746 0.715 RESID 36 (F): CB 37.505 37.505 37.120 0.385 RESID 36 (F): H 8.604 8.604 8.281 0.323 RESID 37 (G): N 111.885 111.885 112.004 -0.119 RESID 37 (G): C 173.567 173.567 174.015 -0.448 RESID 37 (G): CA 45.263 45.263 44.645 0.618 RESID 37 (G): H 9.282 9.282 8.612 0.670 RESID 38 (R): N 124.259 124.259 122.426 1.833 RESID 38 (R): HA 4.618 4.618 4.276 0.342 RESID 38 (R): C 175.127 175.127 174.736 0.391 RESID 38 (R): CA 55.524 55.524 55.451 0.073 RESID 38 (R): CB 33.658 33.658 31.646 2.012 RESID 38 (R): H 8.166 8.166 8.160 0.006 RESID 39 (K): N 121.624 121.624 121.263 0.361 RESID 39 (K): HA 4.875 4.875 3.796 1.079 RESID 39 (K): C 177.594 177.594 176.411 1.183 RESID 39 (K): CA 55.876 55.876 54.797 1.079 RESID 39 (K): CB 33.873 33.873 33.111 0.763 RESID 39 (K): H 8.066 8.066 8.051 0.015 RESID 40 (T): N 109.499 109.499 114.857 -5.358 RESID 40 (T): HA 4.139 4.139 4.257 -0.118 RESID 40 (T): C 176.908 176.908 174.580 2.328 RESID 40 (T): CA 61.858 61.858 63.615 -1.757 RESID 40 (T): CB 69.194 69.194 69.259 -0.065 RESID 40 (T): H 7.543 7.543 7.808 -0.265 RESID 41 (G): N 109.984 109.984 110.218 -0.234 RESID 41 (G): C 174.930 174.930 173.745 1.185 RESID 41 (G): CA 46.206 46.206 45.263 0.943 RESID 41 (G): H 9.139 9.139 8.691 0.448 RESID 42 (Q): N 113.478 113.478 117.406 -3.928 RESID 42 (Q): HA 4.401 4.401 4.375 0.026 RESID 42 (Q): C 175.969 175.969 174.828 1.141 RESID 42 (Q): CA 54.940 54.940 55.133 -0.193 RESID 42 (Q): CB 30.233 30.233 30.478 -0.245 RESID 42 (Q): H 7.683 7.683 8.241 -0.558 RESID 43 (A): N 125.988 125.988 125.482 0.506 RESID 43 (A): HA 4.756 4.756 4.618 0.138 RESID 43 (A): CA 51.910 51.910 51.135 0.775 RESID 43 (A): CB 19.032 19.032 18.819 0.213 RESID 43 (A): H 8.037 8.037 8.207 -0.170 RESID 45 (G): C 172.874 172.874 172.688 0.186 RESID 45 (G): CA 46.173 46.173 45.061 1.112 RESID 45 (G): H 8.898 8.898 8.180 0.718 RESID 46 (F): N 120.026 120.026 119.391 0.635 RESID 46 (F): HA 3.640 3.640 4.751 -1.111 RESID 46 (F): C 173.430 173.430 173.876 -0.446 RESID 46 (F): CA 56.857 56.857 57.233 -0.376 RESID 46 (F): CB 40.298 40.298 42.515 -2.217 RESID 46 (F): H 6.831 6.831 7.438 -0.607 RESID 47 (T): N 124.028 124.028 122.172 1.856 RESID 47 (T): HA 3.745 3.745 4.191 -0.446 RESID 47 (T): C 171.710 171.710 173.516 -1.806 RESID 47 (T): CA 61.398 61.398 62.144 -0.746 RESID 47 (T): CB 67.744 67.744 68.353 -0.609 RESID 47 (T): H 6.703 6.703 7.280 -0.577 RESID 48 (Y): N 127.004 127.004 126.399 0.605 RESID 48 (Y): HA 4.079 4.079 4.550 -0.471 RESID 48 (Y): C 178.877 178.877 176.719 2.158 RESID 48 (Y): CA 57.975 57.975 59.449 -1.474 RESID 48 (Y): CB 41.924 41.924 39.463 2.461 RESID 48 (Y): H 7.958 7.958 7.940 0.018 RESID 49 (T): N 112.939 112.939 111.187 1.752 RESID 49 (T): HA 4.134 4.134 4.542 -0.408 RESID 49 (T): C 176.431 176.431 175.176 1.255 RESID 49 (T): CA 62.520 62.520 60.471 2.049 RESID 49 (T): CB 71.711 71.711 71.864 -0.153 RESID 49 (T): H 9.604 9.604 8.563 1.041 RESID 50 (D): N 123.168 123.168 123.772 -0.604 RESID 50 (D): HA 4.220 4.220 4.332 -0.112 RESID 50 (D): C 178.458 178.458 177.259 1.199 RESID 50 (D): CA 57.728 57.728 57.826 -0.098 RESID 50 (D): CB 39.986 39.986 40.767 -0.780 RESID 50 (D): H 8.830 8.830 9.024 -0.194 RESID 51 (A): N 120.162 120.162 120.757 -0.595 RESID 51 (A): HA 4.155 4.155 4.092 0.063 RESID 51 (A): C 180.119 180.119 179.123 0.996 RESID 51 (A): CA 55.626 55.626 54.769 0.857 RESID 51 (A): CB 19.406 19.406 18.680 0.726 RESID 51 (A): H 8.043 8.043 8.408 -0.365 RESID 52 (N): N 117.588 117.588 115.537 2.051 RESID 52 (N): HA 4.661 4.661 4.686 -0.025 RESID 52 (N): C 179.386 179.386 177.898 1.488 RESID 52 (N): CA 55.377 55.377 55.186 0.191 RESID 52 (N): CB 40.692 40.692 38.856 1.836 RESID 52 (N): H 8.548 8.548 7.674 0.874 RESID 53 (K): N 121.697 121.697 120.720 0.977 RESID 53 (K): HA 3.723 3.723 4.116 -0.393 RESID 53 (K): C 177.884 177.884 177.262 0.622 RESID 53 (K): CA 59.869 59.869 58.359 1.510 RESID 53 (K): CB 32.737 32.737 32.154 0.583 RESID 53 (K): H 8.617 8.617 8.386 0.231 RESID 54 (N): N 113.128 113.128 116.726 -3.598 RESID 54 (N): HA 4.715 4.715 4.551 0.164 RESID 54 (N): C 176.487 176.487 175.188 1.299 RESID 54 (N): CA 53.587 53.587 54.093 -0.506 RESID 54 (N): CB 39.383 39.383 38.731 0.652 RESID 54 (N): H 8.155 8.155 7.732 0.423 RESID 55 (K): N 121.902 121.902 116.658 5.244 RESID 55 (K): HA 4.247 4.247 3.847 0.400 RESID 55 (K): C 178.095 178.095 176.330 1.765 RESID 55 (K): CA 58.631 58.631 56.810 1.821 RESID 55 (K): CB 30.548 30.548 29.757 0.791 RESID 55 (K): H 6.992 6.992 7.430 -0.438 RESID 56 (G): N 103.464 103.464 106.867 -3.403 RESID 56 (G): C 174.871 174.871 173.877 0.994 RESID 56 (G): CA 47.054 47.054 46.052 1.002 RESID 56 (G): H 7.814 7.814 8.332 -0.518 RESID 57 (I): N 111.554 111.554 113.643 -2.089 RESID 57 (I): HA 4.463 4.463 4.641 -0.178 RESID 57 (I): C 174.390 174.390 173.903 0.487 RESID 57 (I): CA 58.054 58.054 58.892 -0.838 RESID 57 (I): CB 41.305 41.305 40.602 0.703 RESID 57 (I): H 6.520 6.520 7.406 -0.886 RESID 58 (T): N 116.798 116.798 116.744 0.054 RESID 58 (T): HA 4.123 4.123 4.168 -0.045 RESID 58 (T): C 175.074 175.074 174.011 1.063 RESID 58 (T): CA 62.197 62.197 62.169 0.028 RESID 58 (T): CB 70.074 70.074 69.804 0.270 RESID 58 (T): H 8.234 8.234 8.039 0.195 RESID 59 (W): N 129.587 129.587 126.854 2.733 RESID 59 (W): HA 4.654 4.654 4.375 0.279 RESID 59 (W): C 174.014 174.014 175.759 -1.745 RESID 59 (W): CA 57.586 57.586 56.304 1.282 RESID 59 (W): CB 30.013 30.013 28.682 1.331 RESID 59 (W): H 8.719 8.719 8.125 0.594 RESID 60 (K): N 120.541 120.541 122.224 -1.683 RESID 60 (K): HA 4.267 4.267 4.683 -0.416 RESID 60 (K): C 174.984 174.984 176.952 -1.968 RESID 60 (K): CA 55.062 55.062 54.967 0.095 RESID 60 (K): CB 34.414 34.414 35.444 -1.030 RESID 60 (K): H 7.963 7.963 8.773 -0.810 RESID 61 (E): N 123.394 123.394 121.260 2.134 RESID 61 (E): HA 3.605 3.605 4.307 -0.702 RESID 61 (E): C 178.295 178.295 178.124 0.171 RESID 61 (E): CA 63.716 63.716 60.485 3.231 RESID 61 (E): CB 28.912 28.912 29.625 -0.713 RESID 61 (E): H 10.495 10.495 8.998 1.497 RESID 62 (E): N 114.897 114.897 117.276 -2.379 RESID 62 (E): HA 3.923 3.923 4.167 -0.244 RESID 62 (E): C 179.891 179.891 178.719 1.172 RESID 62 (E): CA 61.030 61.030 59.454 1.576 RESID 62 (E): CB 29.784 29.784 28.739 1.044 RESID 62 (E): H 9.539 9.539 8.611 0.928 RESID 63 (T): N 108.917 108.917 111.591 -2.674 RESID 63 (T): HA 4.334 4.334 4.374 -0.040 RESID 63 (T): C 177.676 177.676 176.365 1.311 RESID 63 (T): CA 63.270 63.270 64.793 -1.524 RESID 63 (T): CB 69.394 69.394 68.685 0.709 RESID 63 (T): H 7.020 7.020 8.070 -1.050 RESID 64 (L): N 122.453 122.453 121.878 0.575 RESID 64 (L): HA 3.795 3.795 3.980 -0.185 RESID 64 (L): C 178.677 178.677 178.654 0.023 RESID 64 (L): CA 58.403 58.403 57.267 1.136 RESID 64 (L): CB 42.505 42.505 41.834 0.671 RESID 64 (L): H 8.486 8.486 7.427 1.059 RESID 65 (M): N 118.821 118.821 118.669 0.152 RESID 65 (M): HA 3.612 3.612 3.872 -0.260 RESID 65 (M): C 177.829 177.829 178.465 -0.636 RESID 65 (M): CA 58.337 58.337 59.962 -1.625 RESID 65 (M): CB 32.070 32.070 32.226 -0.156 RESID 65 (M): H 8.201 8.201 7.641 0.560 RESID 66 (E): N 118.013 118.013 117.891 0.122 RESID 66 (E): HA 4.329 4.329 3.865 0.464 RESID 66 (E): C 177.843 177.843 178.923 -1.080 RESID 66 (E): CA 58.500 58.500 58.835 -0.335 RESID 66 (E): CB 31.176 31.176 29.023 2.153 RESID 66 (E): H 6.614 6.614 7.713 -1.099 RESID 67 (Y): N 121.476 121.476 119.492 1.984 RESID 67 (Y): HA 3.958 3.958 4.222 -0.264 RESID 67 (Y): C 177.174 177.174 176.631 0.543 RESID 67 (Y): CA 60.431 60.431 60.542 -0.111 RESID 67 (Y): CB 40.597 40.597 38.858 1.739 RESID 67 (Y): H 8.055 8.055 7.111 0.944 RESID 68 (L): N 111.349 111.349 116.565 -5.216 RESID 68 (L): HA 2.573 2.573 4.037 -1.464 RESID 68 (L): C 176.974 176.974 178.196 -1.222 RESID 68 (L): CA 55.952 55.952 56.487 -0.535 RESID 68 (L): CB 29.589 29.589 42.314 -12.725 RESID 68 (L): H 8.057 8.057 8.253 -0.196 RESID 69 (E): N 119.386 119.386 115.914 3.472 RESID 69 (E): HA 3.823 3.823 4.494 -0.671 RESID 69 (E): C 176.671 176.671 176.552 0.119 RESID 69 (E): CA 58.972 58.972 56.529 2.443 RESID 69 (E): CB 29.991 29.991 30.308 -0.317 RESID 69 (E): H 6.780 6.780 8.108 -1.328 RESID 70 (N): N 105.939 105.939 116.008 -10.069 RESID 70 (N): HA 4.335 4.335 4.865 -0.530 RESID 70 (N): CA 52.079 52.079 52.244 -0.165 RESID 70 (N): CB 38.200 38.200 39.264 -1.063 RESID 70 (N): H 6.648 6.648 7.238 -0.590 RESID 71 (P): HA 5.411 5.411 3.347 2.064 RESID 71 (P): C 178.905 178.905 178.053 0.852 RESID 71 (P): CA 68.134 68.134 64.954 3.180 RESID 71 (P): CB 34.099 34.099 31.560 2.539 RESID 72 (K): N 115.879 115.879 118.725 -2.846 RESID 72 (K): HA 5.203 5.203 4.009 1.194 RESID 72 (K): C 178.668 178.668 178.298 0.370 RESID 72 (K): CA 59.533 59.533 59.606 -0.073 RESID 72 (K): CB 33.194 33.194 31.836 1.358 RESID 72 (K): H 9.396 9.396 8.463 0.933 RESID 73 (K): N 119.836 119.836 117.612 2.224 RESID 73 (K): HA 4.453 4.453 4.112 0.341 RESID 73 (K): C 179.369 179.369 178.176 1.193 RESID 73 (K): CA 58.516 58.516 58.942 -0.426 RESID 73 (K): CB 33.855 33.855 32.246 1.609 RESID 73 (K): H 7.781 7.781 7.715 0.066 RESID 74 (Y): N 120.782 120.782 117.938 2.844 RESID 74 (Y): HA 4.732 4.732 4.396 0.336 RESID 74 (Y): C 176.660 176.660 176.116 0.544 RESID 74 (Y): CA 62.128 62.128 61.129 0.999 RESID 74 (Y): CB 40.920 40.920 40.203 0.716 RESID 74 (Y): H 8.096 8.096 7.741 0.355 RESID 75 (I): N 115.452 115.452 117.817 -2.365 RESID 75 (I): CA 60.018 60.018 58.807 1.210 RESID 75 (I): H 9.422 9.422 7.649 1.773 RESID 76 (P): HA 5.179 5.179 4.370 0.809 RESID 76 (P): C 179.422 179.422 177.604 1.818 RESID 76 (P): CA 64.964 64.964 64.276 0.688 RESID 76 (P): CB 31.841 31.841 31.906 -0.065 RESID 77 (G): N 111.897 111.897 112.319 -0.422 RESID 77 (G): C 176.491 176.491 174.566 1.925 RESID 77 (G): CA 45.161 45.161 44.732 0.429 RESID 77 (G): H 9.324 9.324 8.381 0.943 RESID 78 (T): N 115.453 115.453 116.651 -1.198 RESID 78 (T): HA 5.253 5.253 4.322 0.931 RESID 78 (T): C 173.519 173.519 174.940 -1.421 RESID 78 (T): CA 62.269 62.269 62.742 -0.473 RESID 78 (T): CB 71.000 71.000 70.054 0.946 RESID 78 (T): H 8.977 8.977 7.926 1.051 RESID 79 (K): N 124.047 124.047 127.673 -3.626 RESID 79 (K): HA 4.906 4.906 4.443 0.463 RESID 79 (K): C 175.167 175.167 174.953 0.214 RESID 79 (K): CA 55.692 55.692 55.918 -0.226 RESID 79 (K): CB 32.367 32.367 31.110 1.257 RESID 79 (K): H 8.233 8.233 8.825 -0.592 RESID 80 (M): N 123.146 123.146 123.557 -0.411 RESID 80 (M): HA 2.801 2.801 4.555 -1.754 RESID 80 (M): C 175.469 175.469 173.859 1.610 RESID 80 (M): CA 64.697 64.697 55.681 9.016 RESID 80 (M): CB 33.818 33.818 33.670 0.148 RESID 80 (M): H 9.208 9.208 7.980 1.228 RESID 81 (I): N 135.607 135.607 126.736 8.871 RESID 81 (I): HA 5.050 5.050 4.410 0.640 RESID 81 (I): C 175.576 175.576 174.753 0.823 RESID 81 (I): CA 61.361 61.361 61.700 -0.339 RESID 81 (I): CB 35.892 35.892 38.260 -2.368 RESID 81 (I): H 8.516 8.516 8.406 0.110 RESID 82 (F): N 126.603 126.603 127.151 -0.548 RESID 82 (F): HA 3.520 3.520 4.919 -1.399 RESID 82 (F): CA 59.849 59.849 57.786 2.063 RESID 82 (F): CB 44.420 44.420 39.924 4.496 RESID 82 (F): H 8.928 8.928 8.261 0.667 RESID 83 (A): CB 40.141 40.141 20.053 20.088 RESID 84 (G): N 100.443 100.443 109.808 -9.365 RESID 84 (G): C 172.206 172.206 173.315 -1.109 RESID 84 (G): CA 43.506 43.506 44.152 -0.646 RESID 84 (G): H 4.719 4.719 8.196 -3.477 RESID 85 (I): N 121.145 121.145 118.637 2.508 RESID 85 (I): HA 3.841 3.841 4.261 -0.420 RESID 85 (I): C 175.135 175.135 175.709 -0.574 RESID 85 (I): CA 59.341 59.341 60.717 -1.376 RESID 85 (I): CB 39.221 39.221 41.614 -2.393 RESID 85 (I): H 7.972 7.972 7.585 0.387 RESID 86 (K): N 127.686 127.686 123.489 4.197 RESID 86 (K): HA 3.935 3.935 4.560 -0.625 RESID 86 (K): C 178.878 178.878 177.187 1.691 RESID 86 (K): CA 58.742 58.742 56.664 2.078 RESID 86 (K): CB 32.805 32.805 33.566 -0.761 RESID 86 (K): H 8.407 8.407 8.346 0.061 RESID 87 (K): N 120.624 120.624 121.831 -1.207 RESID 87 (K): HA 4.125 4.125 4.406 -0.281 RESID 87 (K): CA 57.666 57.666 55.885 1.782 RESID 87 (K): H 8.192 8.192 7.988 0.204 RESID 88 (K): N 129.496 129.496 123.489 6.007 RESID 88 (K): HA 3.470 3.470 4.099 -0.629 RESID 88 (K): C 178.422 178.422 178.266 0.156 RESID 88 (K): CA 60.893 60.893 60.308 0.585 RESID 88 (K): CB 32.773 32.773 32.142 0.630 RESID 88 (K): H 8.953 8.953 8.954 -0.001 RESID 89 (T): N 110.431 110.431 111.770 -1.339 RESID 89 (T): HA 3.886 3.886 4.127 -0.241 RESID 89 (T): C 176.160 176.160 176.992 -0.832 RESID 89 (T): CA 65.219 65.219 65.448 -0.229 RESID 89 (T): CB 68.202 68.202 68.047 0.155 RESID 89 (T): H 8.168 8.168 8.216 -0.048 RESID 90 (E): N 119.164 119.164 122.345 -3.181 RESID 90 (E): HA 3.942 3.942 3.997 -0.055 RESID 90 (E): C 178.756 178.756 178.749 0.007 RESID 90 (E): CA 58.680 58.680 60.264 -1.584 RESID 90 (E): CB 30.317 30.317 29.374 0.943 RESID 90 (E): H 6.051 6.051 8.479 -2.428 RESID 91 (R): N 117.465 117.465 117.041 0.424 RESID 91 (R): HA 3.179 3.179 4.119 -0.940 RESID 91 (R): C 177.637 177.637 178.420 -0.783 RESID 91 (R): CA 61.720 61.720 59.186 2.534 RESID 91 (R): CB 31.311 31.311 29.935 1.376 RESID 91 (R): H 7.096 7.096 7.507 -0.411 RESID 92 (E): N 118.048 118.048 120.991 -2.943 RESID 92 (E): HA 3.533 3.533 4.020 -0.487 RESID 92 (E): C 180.174 180.174 178.286 1.888 RESID 92 (E): CA 59.783 59.783 59.922 -0.139 RESID 92 (E): CB 29.837 29.837 29.627 0.210 RESID 92 (E): H 8.252 8.252 8.770 -0.518 RESID 93 (D): N 123.093 123.093 120.140 2.953 RESID 93 (D): HA 4.454 4.454 4.499 -0.045 RESID 93 (D): C 177.791 177.791 178.779 -0.988 RESID 93 (D): CA 58.371 58.371 57.253 1.118 RESID 93 (D): CB 39.567 39.567 40.404 -0.837 RESID 93 (D): H 8.177 8.177 8.427 -0.250 RESID 94 (L): N 121.052 121.052 121.259 -0.207 RESID 94 (L): HA 3.772 3.772 4.231 -0.459 RESID 94 (L): C 178.413 178.413 178.718 -0.305 RESID 94 (L): CA 58.472 58.472 57.834 0.638 RESID 94 (L): CB 41.515 41.515 41.990 -0.475 RESID 94 (L): H 7.942 7.942 7.809 0.133 RESID 95 (I): N 119.807 119.807 119.311 0.496 RESID 95 (I): HA 3.070 3.070 3.816 -0.746 RESID 95 (I): C 176.377 176.377 177.535 -1.158 RESID 95 (I): CA 66.087 66.087 65.535 0.552 RESID 95 (I): CB 37.798 37.798 37.633 0.165 RESID 95 (I): H 8.388 8.388 8.372 0.016 RESID 96 (A): N 123.152 123.152 123.894 -0.742 RESID 96 (A): HA 3.891 3.891 3.938 -0.047 RESID 96 (A): C 180.944 180.944 179.063 1.881 RESID 96 (A): CA 55.411 55.411 55.076 0.335 RESID 96 (A): CB 17.600 17.600 18.318 -0.718 RESID 96 (A): H 7.768 7.768 8.301 -0.533 RESID 97 (Y): N 118.271 118.271 119.532 -1.261 RESID 97 (Y): HA 4.124 4.124 4.190 -0.066 RESID 97 (Y): C 176.502 176.502 177.335 -0.833 RESID 97 (Y): CA 62.043 62.043 60.916 1.127 RESID 97 (Y): CB 37.649 37.649 38.758 -1.109 RESID 97 (Y): H 7.909 7.909 7.914 -0.005 RESID 98 (L): N 119.198 119.198 120.304 -1.106 RESID 98 (L): HA 3.317 3.317 3.522 -0.205 RESID 98 (L): C 179.347 179.347 179.090 0.257 RESID 98 (L): CA 57.975 57.975 58.273 -0.298 RESID 98 (L): CB 42.100 42.100 41.723 0.377 RESID 98 (L): H 8.706 8.706 8.493 0.213 RESID 99 (K): N 124.160 124.160 118.965 5.195 RESID 99 (K): HA 2.469 2.469 3.314 -0.845 RESID 99 (K): C 177.135 177.135 179.051 -1.916 RESID 99 (K): CA 59.569 59.569 59.245 0.325 RESID 99 (K): CB 32.273 32.273 32.021 0.252 RESID 99 (K): H 8.801 8.801 8.189 0.612 RESID 100 (K): N 117.416 117.416 117.246 0.170 RESID 100 (K): HA 4.058 4.058 4.057 0.001 RESID 100 (K): C 178.925 178.925 177.929 0.996 RESID 100 (K): CA 58.206 58.206 58.282 -0.076 RESID 100 (K): CB 33.716 33.716 31.901 1.815 RESID 100 (K): H 6.728 6.728 7.398 -0.670 RESID 101 (A): N 119.942 119.942 121.228 -1.286 RESID 101 (A): HA 4.017 4.017 4.615 -0.598 RESID 101 (A): C 180.023 180.023 179.362 0.661 RESID 101 (A): CA 55.191 55.191 53.441 1.750 RESID 101 (A): CB 19.281 19.281 18.463 0.818 RESID 101 (A): H 8.600 8.600 7.889 0.711 RESID 102 (T): N 102.435 102.435 111.288 -8.853 RESID 102 (T): HA 4.580 4.580 4.197 0.383 RESID 102 (T): C 173.419 173.419 175.380 -1.961 RESID 102 (T): CA 62.434 62.434 63.712 -1.278 RESID 102 (T): CB 69.700 69.700 68.532 1.168 RESID 102 (T): H 7.874 7.874 8.356 -0.482 RESID 103 (N): N 119.206 119.206 117.218 1.988 RESID 103 (N): HA 4.922 4.922 4.790 0.132 RESID 103 (N): C 174.247 174.247 174.252 -0.005 RESID 103 (N): CA 53.053 53.053 54.019 -0.966 RESID 103 (N): CB 42.095 42.095 40.025 2.070 RESID 103 (N): H 7.110 7.110 8.308 -1.198 N HA C CA CB H RESID 3 (V): -0.770 -0.346 0.683 0.737 0.321 0.092 RESID 4 (E): 0.099 -0.154 2.132 -0.876 0.758 -0.468 RESID 5 (K): 1.645 -0.310 1.875 1.298 1.340 -0.258 RESID 6 (G): -0.721 ----- -1.139 -0.079 ----- -0.095 RESID 7 (K): 3.002 -0.395 -0.026 0.923 0.340 0.412 RESID 8 (K): -2.522 -0.206 0.689 0.387 0.130 -0.405 RESID 9 (I): 0.804 -0.460 -1.117 0.293 0.063 -0.790 RESID 10 (F): 0.245 -0.935 1.752 2.149 0.174 0.753 RESID 11 (V): 5.634 0.584 1.351 1.632 0.813 0.854 RESID 12 (Q): 1.856 -0.147 1.254 2.079 0.318 0.251 RESID 13 (K): -5.486 -0.336 -0.236 -1.408 1.006 0.473 RESID 14 (C): -1.532 -0.245 2.097 -4.061 9.748 0.527 RESID 15 (A): 0.284 2.170 0.232 1.163 3.039 0.448 RESID 16 (Q): 2.213 0.789 1.818 1.206 0.487 1.559 RESID 17 (C): 0.572 0.939 2.765 0.932 9.188 1.878 RESID 18 (X): -9879.020 ----- -9821.200 -9921.420 ----- -9987.640 RESID 19 (T): 1.072 1.523 1.138 -1.238 2.072 1.704 RESID 20 (V): -4.337 1.191 ----- -1.218 3.094 0.632 RESID 21 (E): ----- -0.383 2.196 3.956 -2.175 1.617 RESID 22 (K): 1.292 -0.004 1.314 0.946 -0.036 0.345 RESID 23 (G): 6.591 ----- 1.263 0.227 ----- 1.462 RESID 24 (G): 0.761 ----- -0.034 0.909 ----- 0.147 RESID 25 (K): -1.448 -0.272 4.574 1.865 -0.153 0.548 RESID 26 (H): -0.538 0.346 1.687 0.913 1.519 0.733 RESID 27 (K): 3.184 0.030 ----- 0.398 ----- 0.259 RESID 28 (T): ----- -1.002 -0.932 2.617 1.284 -1.212 RESID 29 (G): -4.428 ----- ----- -6.043 ----- -0.645 RESID 30 (P): ----- -0.872 2.698 -1.423 -3.665 ----- RESID 31 (N): 8.889 1.323 1.057 3.590 3.254 3.471 RESID 32 (L): 1.370 0.619 -0.953 1.294 4.804 0.987 RESID 33 (H): 0.458 ----- 1.773 4.699 ----- 0.768 RESID 34 (G): 1.644 ----- -0.146 0.451 ----- 0.092 RESID 35 (L): -3.175 -0.788 -0.095 0.471 2.338 -0.847 RESID 36 (F): -4.007 -0.800 1.330 0.715 0.385 0.323 RESID 37 (G): -0.119 ----- -0.448 0.618 ----- 0.670 RESID 38 (R): 1.833 0.342 0.391 0.073 2.012 0.006 RESID 39 (K): 0.361 1.079 1.183 1.079 0.763 0.015 RESID 40 (T): -5.358 -0.118 2.328 -1.757 -0.065 -0.265 RESID 41 (G): -0.234 ----- 1.185 0.943 ----- 0.448 RESID 42 (Q): -3.928 0.026 1.141 -0.193 -0.245 -0.558 RESID 43 (A): 0.506 0.138 ----- 0.775 0.213 -0.170 RESID 45 (G): ----- ----- 0.186 1.112 ----- 0.718 RESID 46 (F): 0.635 -1.111 -0.446 -0.376 -2.217 -0.607 RESID 47 (T): 1.856 -0.446 -1.806 -0.746 -0.609 -0.577 RESID 48 (Y): 0.605 -0.471 2.158 -1.474 2.461 0.018 RESID 49 (T): 1.752 -0.408 1.255 2.049 -0.153 1.041 RESID 50 (D): -0.604 -0.112 1.199 -0.098 -0.780 -0.194 RESID 51 (A): -0.595 0.063 0.996 0.857 0.726 -0.365 RESID 52 (N): 2.051 -0.025 1.488 0.191 1.836 0.874 RESID 53 (K): 0.977 -0.393 0.622 1.510 0.583 0.231 RESID 54 (N): -3.598 0.164 1.299 -0.506 0.652 0.423 RESID 55 (K): 5.244 0.400 1.765 1.821 0.791 -0.438 RESID 56 (G): -3.403 ----- 0.994 1.002 ----- -0.518 RESID 57 (I): -2.089 -0.178 0.487 -0.838 0.703 -0.886 RESID 58 (T): 0.054 -0.045 1.063 0.028 0.270 0.195 RESID 59 (W): 2.733 0.279 -1.745 1.282 1.331 0.594 RESID 60 (K): -1.683 -0.416 -1.968 0.095 -1.030 -0.810 RESID 61 (E): 2.134 -0.702 0.171 3.231 -0.713 1.497 RESID 62 (E): -2.379 -0.244 1.172 1.576 1.044 0.928 RESID 63 (T): -2.674 -0.040 1.311 -1.524 0.709 -1.050 RESID 64 (L): 0.575 -0.185 0.023 1.136 0.671 1.059 RESID 65 (M): 0.152 -0.260 -0.636 -1.625 -0.156 0.560 RESID 66 (E): 0.122 0.464 -1.080 -0.335 2.153 -1.099 RESID 67 (Y): 1.984 -0.264 0.543 -0.111 1.739 0.944 RESID 68 (L): -5.216 -1.464 -1.222 -0.535 -12.725 -0.196 RESID 69 (E): 3.472 -0.671 0.119 2.443 -0.317 -1.328 RESID 70 (N): -10.069 -0.530 ----- -0.165 -1.063 -0.590 RESID 71 (P): ----- 2.064 0.852 3.180 2.539 ----- RESID 72 (K): -2.846 1.194 0.370 -0.073 1.358 0.933 RESID 73 (K): 2.224 0.341 1.193 -0.426 1.609 0.066 RESID 74 (Y): 2.844 0.336 0.544 0.999 0.716 0.355 RESID 75 (I): -2.365 ----- ----- 1.210 ----- 1.773 RESID 76 (P): ----- 0.809 1.818 0.688 -0.065 ----- RESID 77 (G): -0.422 ----- 1.925 0.429 ----- 0.943 RESID 78 (T): -1.198 0.931 -1.421 -0.473 0.946 1.051 RESID 79 (K): -3.626 0.463 0.214 -0.226 1.257 -0.592 RESID 80 (M): -0.411 -1.754 1.610 9.016 0.148 1.228 RESID 81 (I): 8.871 0.640 0.823 -0.339 -2.368 0.110 RESID 82 (F): -0.548 -1.399 ----- 2.063 4.496 0.667 RESID 83 (A): ----- ----- ----- ----- 20.088 ----- RESID 84 (G): -9.365 ----- -1.109 -0.646 ----- -3.477 RESID 85 (I): 2.508 -0.420 -0.574 -1.376 -2.393 0.387 RESID 86 (K): 4.197 -0.625 1.691 2.078 -0.761 0.061 RESID 87 (K): -1.207 -0.281 ----- 1.782 ----- 0.204 RESID 88 (K): 6.007 -0.629 0.156 0.585 0.630 -0.001 RESID 89 (T): -1.339 -0.241 -0.832 -0.229 0.155 -0.048 RESID 90 (E): -3.181 -0.055 0.007 -1.584 0.943 -2.428 RESID 91 (R): 0.424 -0.940 -0.783 2.534 1.376 -0.411 RESID 92 (E): -2.943 -0.487 1.888 -0.139 0.210 -0.518 RESID 93 (D): 2.953 -0.045 -0.988 1.118 -0.837 -0.250 RESID 94 (L): -0.207 -0.459 -0.305 0.638 -0.475 0.133 RESID 95 (I): 0.496 -0.746 -1.158 0.552 0.165 0.016 RESID 96 (A): -0.742 -0.047 1.881 0.335 -0.718 -0.533 RESID 97 (Y): -1.261 -0.066 -0.833 1.127 -1.109 -0.005 RESID 98 (L): -1.106 -0.205 0.257 -0.298 0.377 0.213 RESID 99 (K): 5.195 -0.845 -1.916 0.325 0.252 0.612 RESID 100 (K): 0.170 0.001 0.996 -0.076 1.815 -0.670 RESID 101 (A): -1.286 -0.598 0.661 1.750 0.818 0.711 RESID 102 (T): -8.853 0.383 -1.961 -1.278 1.168 -0.482 RESID 103 (N): 1.988 0.132 -0.005 -0.966 2.070 -1.198 DATA CS_STAT_INFO N RMS: 1018.948 ppm Count: 94 Average Difference: 105.147 +/- 1018.943 ppm DATA CS_STAT_INFO HA RMS: 0.690 ppm Count: 108 Average Difference: 0.082 +/- 0.689 ppm DATA CS_STAT_INFO C RMS: 1023.932 ppm Count: 92 Average Difference: 106.214 +/- 1023.989 ppm DATA CS_STAT_INFO CA RMS: 992.144 ppm Count: 100 Average Difference: 98.685 +/- 992.197 ppm DATA CS_STAT_INFO CB RMS: 3.318 ppm Count: 85 Average Difference: -0.884 +/- 3.217 ppm DATA CS_STAT_INFO HN RMS: 1014.092 ppm Count: 97 Average Difference: 102.802 +/- 1014.109 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 120.004 5.323 RESID 2 (D): HA 4.746 4.746 5.032 -0.286 RESID 2 (D): C 176.061 176.061 175.807 0.254 RESID 2 (D): CA 53.144 53.144 53.906 -0.762 RESID 2 (D): CB 42.761 42.761 43.106 -0.345 RESID 2 (D): H 9.430 9.430 8.245 1.185 RESID 3 (V): N 124.442 124.442 125.337 -0.895 RESID 3 (V): HA 3.447 3.447 3.867 -0.420 RESID 3 (V): C 177.705 177.705 176.788 0.917 RESID 3 (V): CA 66.460 66.460 65.133 1.327 RESID 3 (V): CB 32.669 32.669 32.368 0.301 RESID 3 (V): H 8.549 8.549 8.659 -0.110 RESID 4 (E): N 120.767 120.767 120.348 0.419 RESID 4 (E): HA 4.008 4.008 4.183 -0.175 RESID 4 (E): C 180.435 180.435 178.622 1.813 RESID 4 (E): CA 59.058 59.058 60.238 -1.180 RESID 4 (E): CB 29.700 29.700 28.849 0.851 RESID 4 (E): H 8.068 8.068 8.611 -0.543 RESID 5 (K): N 121.422 121.422 119.850 1.572 RESID 5 (K): HA 3.856 3.856 4.097 -0.241 RESID 5 (K): C 180.659 180.659 178.860 1.799 RESID 5 (K): CA 59.831 59.831 58.810 1.021 RESID 5 (K): CB 33.106 33.106 31.940 1.166 RESID 5 (K): H 8.022 8.022 8.303 -0.281 RESID 6 (G): N 107.678 107.678 108.056 -0.378 RESID 6 (G): C 174.426 174.426 175.478 -1.052 RESID 6 (G): CA 46.997 46.997 46.930 0.067 RESID 6 (G): H 8.587 8.587 8.715 -0.128 RESID 7 (K): N 124.439 124.439 121.409 3.030 RESID 7 (K): HA 2.232 2.232 2.628 -0.396 RESID 7 (K): C 177.774 177.774 177.760 0.014 RESID 7 (K): CA 59.470 59.470 58.467 1.003 RESID 7 (K): CB 32.288 32.288 31.888 0.400 RESID 7 (K): H 7.978 7.978 7.395 0.583 RESID 8 (K): N 117.447 117.447 120.051 -2.604 RESID 8 (K): HA 3.850 3.850 4.041 -0.191 RESID 8 (K): C 179.607 179.607 178.924 0.683 RESID 8 (K): CA 59.706 59.706 59.365 0.341 RESID 8 (K): CB 32.498 32.498 32.369 0.129 RESID 8 (K): H 6.903 6.903 7.394 -0.491 RESID 9 (I): N 119.415 119.415 118.464 0.951 RESID 9 (I): HA 3.480 3.480 3.906 -0.426 RESID 9 (I): C 177.247 177.247 178.346 -1.099 RESID 9 (I): CA 64.988 64.988 64.677 0.311 RESID 9 (I): CB 37.682 37.682 37.657 0.025 RESID 9 (I): H 7.492 7.492 8.187 -0.695 RESID 10 (F): N 121.305 121.305 121.153 0.152 RESID 10 (F): HA 3.416 3.416 4.344 -0.928 RESID 10 (F): C 178.987 178.987 177.177 1.810 RESID 10 (F): CA 63.111 63.111 60.875 2.236 RESID 10 (F): CB 39.903 39.903 39.798 0.105 RESID 10 (F): H 8.371 8.371 7.606 0.765 RESID 11 (V): N 121.877 121.877 116.158 5.719 RESID 11 (V): HA 3.818 3.818 3.222 0.596 RESID 11 (V): C 177.919 177.919 176.546 1.373 RESID 11 (V): CA 66.838 66.838 65.249 1.589 RESID 11 (V): CB 32.371 32.371 31.528 0.843 RESID 11 (V): H 8.840 8.840 8.108 0.732 RESID 12 (Q): N 117.713 117.713 115.900 1.813 RESID 12 (Q): HA 4.107 4.107 4.254 -0.147 RESID 12 (Q): C 178.518 178.518 177.101 1.417 RESID 12 (Q): CA 58.951 58.951 56.769 2.182 RESID 12 (Q): CB 29.917 29.917 29.451 0.466 RESID 12 (Q): H 7.801 7.801 7.549 0.252 RESID 13 (K): N 112.840 112.840 119.069 -6.229 RESID 13 (K): HA 4.286 4.286 4.482 -0.196 RESID 13 (K): C 176.952 176.952 177.186 -0.234 RESID 13 (K): CA 56.950 56.950 58.361 -1.411 RESID 13 (K): CB 35.089 35.089 34.323 0.766 RESID 13 (K): H 8.435 8.435 7.773 0.662 RESID 14 (C): N 115.465 115.465 116.687 -1.222 RESID 14 (C): HA 4.420 4.420 4.651 -0.231 RESID 14 (C): C 178.611 178.611 176.251 2.360 RESID 14 (C): CA 55.043 55.043 58.559 -3.516 RESID 14 (C): CB 37.820 37.820 28.728 9.092 RESID 14 (C): H 8.059 8.059 7.620 0.439 RESID 15 (A): N 123.801 123.801 123.281 0.520 RESID 15 (A): HA 5.926 5.926 3.612 2.314 RESID 15 (A): C 178.892 178.892 179.814 -0.922 RESID 15 (A): CA 55.549 55.549 54.538 1.012 RESID 15 (A): CB 20.741 20.741 17.734 3.007 RESID 15 (A): H 8.081 8.081 7.744 0.337 RESID 16 (Q): N 117.766 117.766 117.431 0.335 RESID 16 (Q): HA 4.677 4.677 3.894 0.783 RESID 16 (Q): C 178.004 178.004 176.225 1.779 RESID 16 (Q): CA 59.499 59.499 58.664 0.835 RESID 16 (Q): CB 29.153 29.153 28.497 0.656 RESID 16 (Q): H 9.882 9.882 8.451 1.431 RESID 17 (C): N 114.749 114.749 116.128 -1.379 RESID 17 (C): HA 5.968 5.968 4.875 1.093 RESID 17 (C): C 175.926 175.926 173.183 2.743 RESID 17 (C): CA 58.348 58.348 56.897 1.451 RESID 17 (C): CB 36.453 36.453 26.389 10.064 RESID 17 (C): H 9.567 9.567 7.536 2.031 RESID 18 (X): N 119.043 119.043 9998.120 -9879.080 RESID 18 (X): C 177.337 177.337 9998.260 -9820.920 RESID 18 (X): CA 77.285 77.285 9998.850 -9921.560 RESID 18 (X): H 10.857 10.857 9998.140 -9987.280 RESID 19 (T): N 114.199 114.199 112.949 1.250 RESID 19 (T): HA 6.203 6.203 4.625 1.578 RESID 19 (T): C 176.450 176.450 174.785 1.665 RESID 19 (T): CA 61.172 61.172 62.545 -1.373 RESID 19 (T): CB 73.084 73.084 70.522 2.562 RESID 19 (T): H 10.573 10.573 8.750 1.823 RESID 20 (V): N 112.153 112.153 116.853 -4.700 RESID 20 (V): HA 4.974 4.974 3.786 1.188 RESID 20 (V): CA 62.595 62.595 64.014 -1.419 RESID 20 (V): CB 33.146 33.146 29.943 3.203 RESID 20 (V): H 8.850 8.850 8.272 0.578 RESID 21 (E): HA 4.623 4.623 4.869 -0.246 RESID 21 (E): C 178.385 178.385 176.415 1.970 RESID 21 (E): CA 57.443 57.443 52.990 4.453 RESID 21 (E): CB 30.716 30.716 31.871 -1.155 RESID 21 (E): H 9.468 9.468 7.768 1.700 RESID 22 (K): N 127.291 127.291 126.664 0.627 RESID 22 (K): HA 3.362 3.362 3.290 0.072 RESID 22 (K): C 178.455 178.455 177.331 1.124 RESID 22 (K): CA 58.772 58.772 57.964 0.808 RESID 22 (K): CB 31.922 31.922 32.331 -0.409 RESID 22 (K): H 9.046 9.046 8.432 0.614 RESID 23 (G): N 118.212 118.212 110.222 7.990 RESID 23 (G): C 175.300 175.300 174.338 0.962 RESID 23 (G): CA 45.495 45.495 45.289 0.206 RESID 23 (G): H 9.382 9.382 7.857 1.525 RESID 24 (G): N 108.270 108.270 108.900 -0.630 RESID 24 (G): C 173.098 173.098 172.643 0.455 RESID 24 (G): CA 45.296 45.296 44.736 0.560 RESID 24 (G): H 8.248 8.248 8.193 0.055 RESID 25 (K): N 119.305 119.305 119.532 -0.227 RESID 25 (K): HA 4.226 4.226 4.293 -0.067 RESID 25 (K): C 179.741 179.741 175.373 4.368 RESID 25 (K): CA 56.405 56.405 54.913 1.492 RESID 25 (K): CB 34.069 34.069 33.834 0.235 RESID 25 (K): H 8.771 8.771 7.914 0.857 RESID 26 (H): N 122.542 122.542 123.559 -1.017 RESID 26 (H): HA 5.015 5.015 4.740 0.275 RESID 26 (H): C 176.472 176.472 175.300 1.172 RESID 26 (H): CA 56.321 56.321 55.436 0.885 RESID 26 (H): CB 31.291 31.291 29.946 1.345 RESID 26 (H): H 8.819 8.819 8.257 0.562 RESID 27 (K): N 126.438 126.438 126.848 -0.410 RESID 27 (K): HA 4.640 4.640 4.576 0.064 RESID 27 (K): CA 55.438 55.438 55.245 0.194 RESID 27 (K): H 8.140 8.140 8.085 0.055 RESID 28 (T): HA 3.037 3.037 4.113 -1.076 RESID 28 (T): C 172.334 172.334 173.067 -0.733 RESID 28 (T): CA 66.405 66.405 63.239 3.166 RESID 28 (T): CB 69.165 69.165 68.318 0.847 RESID 28 (T): H 7.895 7.895 9.183 -1.288 RESID 29 (G): N 100.174 100.174 104.815 -4.641 RESID 29 (G): CA 37.770 37.770 43.537 -5.767 RESID 29 (G): H 6.934 6.934 7.665 -0.731 RESID 30 (P): HA 3.711 3.711 4.549 -0.838 RESID 30 (P): C 178.203 178.203 176.545 1.658 RESID 30 (P): CA 60.233 60.233 62.033 -1.800 RESID 30 (P): CB 29.826 29.826 33.036 -3.211 RESID 31 (N): N 127.641 127.641 117.115 10.526 RESID 31 (N): HA 5.911 5.911 4.737 1.174 RESID 31 (N): C 177.382 177.382 175.170 2.212 RESID 31 (N): CA 56.396 56.396 52.477 3.919 RESID 31 (N): CB 41.700 41.700 37.809 3.890 RESID 31 (N): H 11.549 11.549 8.680 2.869 RESID 32 (L): N 122.593 122.593 115.990 6.603 RESID 32 (L): HA 4.966 4.966 3.787 1.179 RESID 32 (L): C 175.707 175.707 175.718 -0.011 RESID 32 (L): CA 54.644 54.644 54.933 -0.289 RESID 32 (L): CB 44.788 44.788 39.338 5.450 RESID 32 (L): H 9.534 9.534 7.927 1.607 RESID 33 (H): N 120.713 120.713 118.428 2.285 RESID 33 (H): C 178.262 178.262 176.818 1.444 RESID 33 (H): CA 61.802 61.802 56.811 4.991 RESID 33 (H): H 8.070 8.070 7.847 0.223 RESID 34 (G): N 115.406 115.406 114.020 1.386 RESID 34 (G): C 174.580 174.580 174.869 -0.289 RESID 34 (G): CA 46.358 46.358 46.046 0.312 RESID 34 (G): H 8.969 8.969 8.573 0.396 RESID 35 (L): N 117.613 117.613 120.619 -3.006 RESID 35 (L): HA 3.593 3.593 4.290 -0.697 RESID 35 (L): C 177.238 177.238 177.376 -0.138 RESID 35 (L): CA 58.403 58.403 57.718 0.685 RESID 35 (L): CB 44.635 44.635 42.202 2.433 RESID 35 (L): H 7.114 7.114 7.570 -0.456 RESID 36 (F): N 112.666 112.666 116.235 -3.569 RESID 36 (F): HA 3.751 3.751 4.423 -0.672 RESID 36 (F): C 177.954 177.954 176.570 1.384 RESID 36 (F): CA 60.461 60.461 60.000 0.461 RESID 36 (F): CB 37.505 37.505 37.234 0.271 RESID 36 (F): H 8.604 8.604 8.251 0.353 RESID 37 (G): N 111.885 111.885 112.528 -0.643 RESID 37 (G): C 173.567 173.567 174.072 -0.505 RESID 37 (G): CA 45.263 45.263 44.662 0.601 RESID 37 (G): H 9.282 9.282 8.791 0.491 RESID 38 (R): N 124.259 124.259 122.997 1.262 RESID 38 (R): HA 4.618 4.618 4.201 0.417 RESID 38 (R): C 175.127 175.127 175.418 -0.291 RESID 38 (R): CA 55.524 55.524 55.822 -0.298 RESID 38 (R): CB 33.658 33.658 31.298 2.360 RESID 38 (R): H 8.166 8.166 8.241 -0.075 RESID 39 (K): N 121.624 121.624 121.602 0.022 RESID 39 (K): HA 4.875 4.875 3.793 1.082 RESID 39 (K): C 177.594 177.594 176.024 1.570 RESID 39 (K): CA 55.876 55.876 55.614 0.262 RESID 39 (K): CB 33.873 33.873 33.118 0.755 RESID 39 (K): H 8.066 8.066 7.916 0.150 RESID 40 (T): N 109.499 109.499 112.966 -3.467 RESID 40 (T): HA 4.139 4.139 4.040 0.099 RESID 40 (T): C 176.908 176.908 175.102 1.806 RESID 40 (T): CA 61.858 61.858 62.813 -0.955 RESID 40 (T): CB 69.194 69.194 68.931 0.263 RESID 40 (T): H 7.543 7.543 7.849 -0.306 RESID 41 (G): N 109.984 109.984 110.690 -0.706 RESID 41 (G): C 174.930 174.930 174.138 0.792 RESID 41 (G): CA 46.206 46.206 45.678 0.528 RESID 41 (G): H 9.139 9.139 8.831 0.308 RESID 42 (Q): N 113.478 113.478 117.453 -3.975 RESID 42 (Q): HA 4.401 4.401 4.356 0.045 RESID 42 (Q): C 175.969 175.969 173.975 1.994 RESID 42 (Q): CA 54.940 54.940 55.012 -0.072 RESID 42 (Q): CB 30.233 30.233 30.113 0.120 RESID 42 (Q): H 7.683 7.683 7.515 0.168 RESID 43 (A): N 125.988 125.988 125.151 0.837 RESID 43 (A): HA 4.756 4.756 4.886 -0.130 RESID 43 (A): CA 51.910 51.910 50.382 1.528 RESID 43 (A): CB 19.032 19.032 19.154 -0.122 RESID 43 (A): H 8.037 8.037 8.316 -0.279 RESID 45 (G): C 172.874 172.874 172.687 0.187 RESID 45 (G): CA 46.173 46.173 44.829 1.344 RESID 45 (G): H 8.898 8.898 8.309 0.589 RESID 46 (F): N 120.026 120.026 120.343 -0.317 RESID 46 (F): HA 3.640 3.640 4.651 -1.011 RESID 46 (F): C 173.430 173.430 174.130 -0.700 RESID 46 (F): CA 56.857 56.857 56.213 0.644 RESID 46 (F): CB 40.298 40.298 42.478 -2.180 RESID 46 (F): H 6.831 6.831 7.460 -0.629 RESID 47 (T): N 124.028 124.028 122.098 1.930 RESID 47 (T): HA 3.745 3.745 4.153 -0.408 RESID 47 (T): C 171.710 171.710 173.451 -1.741 RESID 47 (T): CA 61.398 61.398 62.106 -0.709 RESID 47 (T): CB 67.744 67.744 68.377 -0.633 RESID 47 (T): H 6.703 6.703 7.144 -0.441 RESID 48 (Y): N 127.004 127.004 127.272 -0.268 RESID 48 (Y): HA 4.079 4.079 4.576 -0.497 RESID 48 (Y): C 178.877 178.877 176.761 2.116 RESID 48 (Y): CA 57.975 57.975 59.510 -1.535 RESID 48 (Y): CB 41.924 41.924 39.405 2.519 RESID 48 (Y): H 7.958 7.958 7.909 0.049 RESID 49 (T): N 112.939 112.939 111.448 1.491 RESID 49 (T): HA 4.134 4.134 4.461 -0.327 RESID 49 (T): C 176.431 176.431 175.128 1.303 RESID 49 (T): CA 62.520 62.520 60.792 1.728 RESID 49 (T): CB 71.711 71.711 71.506 0.205 RESID 49 (T): H 9.604 9.604 8.582 1.022 RESID 50 (D): N 123.168 123.168 122.207 0.961 RESID 50 (D): HA 4.220 4.220 4.299 -0.079 RESID 50 (D): C 178.458 178.458 177.586 0.872 RESID 50 (D): CA 57.728 57.728 58.137 -0.409 RESID 50 (D): CB 39.986 39.986 40.775 -0.789 RESID 50 (D): H 8.830 8.830 9.029 -0.199 RESID 51 (A): N 120.162 120.162 120.381 -0.219 RESID 51 (A): HA 4.155 4.155 4.089 0.066 RESID 51 (A): C 180.119 180.119 179.083 1.036 RESID 51 (A): CA 55.626 55.626 54.707 0.919 RESID 51 (A): CB 19.406 19.406 18.657 0.749 RESID 51 (A): H 8.043 8.043 8.444 -0.401 RESID 52 (N): N 117.588 117.588 115.569 2.019 RESID 52 (N): HA 4.661 4.661 4.667 -0.006 RESID 52 (N): C 179.386 179.386 177.819 1.567 RESID 52 (N): CA 55.377 55.377 55.204 0.173 RESID 52 (N): CB 40.692 40.692 38.834 1.858 RESID 52 (N): H 8.548 8.548 7.656 0.892 RESID 53 (K): N 121.697 121.697 120.437 1.260 RESID 53 (K): HA 3.723 3.723 4.230 -0.507 RESID 53 (K): C 177.884 177.884 177.129 0.755 RESID 53 (K): CA 59.869 59.869 58.560 1.309 RESID 53 (K): CB 32.737 32.737 32.313 0.424 RESID 53 (K): H 8.617 8.617 8.251 0.366 RESID 54 (N): N 113.128 113.128 116.867 -3.739 RESID 54 (N): HA 4.715 4.715 4.486 0.229 RESID 54 (N): C 176.487 176.487 175.508 0.979 RESID 54 (N): CA 53.587 53.587 54.118 -0.531 RESID 54 (N): CB 39.383 39.383 38.552 0.831 RESID 54 (N): H 8.155 8.155 7.744 0.411 RESID 55 (K): N 121.902 121.902 116.969 4.933 RESID 55 (K): HA 4.247 4.247 3.902 0.345 RESID 55 (K): C 178.095 178.095 176.072 2.023 RESID 55 (K): CA 58.631 58.631 56.772 1.859 RESID 55 (K): CB 30.548 30.548 30.005 0.544 RESID 55 (K): H 6.992 6.992 7.413 -0.421 RESID 56 (G): N 103.464 103.464 105.964 -2.500 RESID 56 (G): C 174.871 174.871 173.956 0.915 RESID 56 (G): CA 47.054 47.054 45.820 1.234 RESID 56 (G): H 7.814 7.814 8.191 -0.377 RESID 57 (I): N 111.554 111.554 114.909 -3.355 RESID 57 (I): HA 4.463 4.463 4.454 0.009 RESID 57 (I): C 174.390 174.390 173.554 0.836 RESID 57 (I): CA 58.054 58.054 59.169 -1.115 RESID 57 (I): CB 41.305 41.305 40.684 0.621 RESID 57 (I): H 6.520 6.520 7.308 -0.788 RESID 58 (T): N 116.798 116.798 116.048 0.750 RESID 58 (T): HA 4.123 4.123 4.221 -0.098 RESID 58 (T): C 175.074 175.074 174.247 0.827 RESID 58 (T): CA 62.197 62.197 61.537 0.660 RESID 58 (T): CB 70.074 70.074 69.727 0.347 RESID 58 (T): H 8.234 8.234 8.183 0.051 RESID 59 (W): N 129.587 129.587 126.262 3.325 RESID 59 (W): HA 4.654 4.654 4.417 0.237 RESID 59 (W): C 174.014 174.014 176.121 -2.107 RESID 59 (W): CA 57.586 57.586 56.495 1.091 RESID 59 (W): CB 30.013 30.013 28.785 1.228 RESID 59 (W): H 8.719 8.719 8.193 0.526 RESID 60 (K): N 120.541 120.541 122.055 -1.514 RESID 60 (K): HA 4.267 4.267 4.709 -0.442 RESID 60 (K): C 174.984 174.984 176.812 -1.828 RESID 60 (K): CA 55.062 55.062 55.222 -0.160 RESID 60 (K): CB 34.414 34.414 35.367 -0.953 RESID 60 (K): H 7.963 7.963 8.870 -0.907 RESID 61 (E): N 123.394 123.394 121.317 2.077 RESID 61 (E): HA 3.605 3.605 4.322 -0.717 RESID 61 (E): C 178.295 178.295 178.206 0.089 RESID 61 (E): CA 63.716 63.716 60.166 3.550 RESID 61 (E): CB 28.912 28.912 29.825 -0.913 RESID 61 (E): H 10.495 10.495 8.954 1.541 RESID 62 (E): N 114.897 114.897 117.423 -2.526 RESID 62 (E): HA 3.923 3.923 4.146 -0.223 RESID 62 (E): C 179.891 179.891 178.988 0.903 RESID 62 (E): CA 61.030 61.030 59.865 1.165 RESID 62 (E): CB 29.784 29.784 29.295 0.489 RESID 62 (E): H 9.539 9.539 8.513 1.026 RESID 63 (T): N 108.917 108.917 112.151 -3.234 RESID 63 (T): HA 4.334 4.334 4.038 0.296 RESID 63 (T): C 177.676 177.676 176.093 1.583 RESID 63 (T): CA 63.270 63.270 65.017 -1.747 RESID 63 (T): CB 69.394 69.394 68.679 0.715 RESID 63 (T): H 7.020 7.020 8.251 -1.231 RESID 64 (L): N 122.453 122.453 121.013 1.440 RESID 64 (L): HA 3.795 3.795 4.009 -0.214 RESID 64 (L): C 178.677 178.677 178.695 -0.018 RESID 64 (L): CA 58.403 58.403 57.108 1.295 RESID 64 (L): CB 42.505 42.505 41.819 0.686 RESID 64 (L): H 8.486 8.486 7.481 1.005 RESID 65 (M): N 118.821 118.821 118.733 0.088 RESID 65 (M): HA 3.612 3.612 3.905 -0.293 RESID 65 (M): C 177.829 177.829 178.332 -0.503 RESID 65 (M): CA 58.337 58.337 59.734 -1.397 RESID 65 (M): CB 32.070 32.070 32.114 -0.044 RESID 65 (M): H 8.201 8.201 7.560 0.641 RESID 66 (E): N 118.013 118.013 117.388 0.625 RESID 66 (E): HA 4.329 4.329 4.118 0.211 RESID 66 (E): C 177.843 177.843 178.804 -0.961 RESID 66 (E): CA 58.500 58.500 58.780 -0.280 RESID 66 (E): CB 31.176 31.176 28.712 2.464 RESID 66 (E): H 6.614 6.614 7.793 -1.179 RESID 67 (Y): N 121.476 121.476 119.302 2.174 RESID 67 (Y): HA 3.958 3.958 4.231 -0.273 RESID 67 (Y): C 177.174 177.174 176.873 0.301 RESID 67 (Y): CA 60.431 60.431 60.412 0.019 RESID 67 (Y): CB 40.597 40.597 38.767 1.830 RESID 67 (Y): H 8.055 8.055 7.106 0.949 RESID 68 (L): N 111.349 111.349 117.019 -5.670 RESID 68 (L): HA 2.573 2.573 4.005 -1.432 RESID 68 (L): C 176.974 176.974 178.191 -1.217 RESID 68 (L): CA 55.952 55.952 56.452 -0.500 RESID 68 (L): CB 29.589 29.589 42.467 -12.878 RESID 68 (L): H 8.057 8.057 8.130 -0.073 RESID 69 (E): N 119.386 119.386 115.439 3.947 RESID 69 (E): HA 3.823 3.823 4.468 -0.645 RESID 69 (E): C 176.671 176.671 176.554 0.117 RESID 69 (E): CA 58.972 58.972 56.825 2.147 RESID 69 (E): CB 29.991 29.991 30.446 -0.455 RESID 69 (E): H 6.780 6.780 8.113 -1.333 RESID 70 (N): N 105.939 105.939 116.709 -10.770 RESID 70 (N): HA 4.335 4.335 4.937 -0.602 RESID 70 (N): CA 52.079 52.079 52.288 -0.209 RESID 70 (N): CB 38.200 38.200 39.531 -1.331 RESID 70 (N): H 6.648 6.648 7.189 -0.541 RESID 71 (P): HA 5.411 5.411 3.307 2.104 RESID 71 (P): C 178.905 178.905 177.613 1.292 RESID 71 (P): CA 68.134 68.134 64.757 3.377 RESID 71 (P): CB 34.099 34.099 31.576 2.523 RESID 72 (K): N 115.879 115.879 117.423 -1.544 RESID 72 (K): HA 5.203 5.203 4.132 1.071 RESID 72 (K): C 178.668 178.668 178.427 0.241 RESID 72 (K): CA 59.533 59.533 58.692 0.841 RESID 72 (K): CB 33.194 33.194 31.746 1.448 RESID 72 (K): H 9.396 9.396 8.169 1.227 RESID 73 (K): N 119.836 119.836 117.973 1.863 RESID 73 (K): HA 4.453 4.453 4.073 0.380 RESID 73 (K): C 179.369 179.369 178.624 0.745 RESID 73 (K): CA 58.516 58.516 58.720 -0.204 RESID 73 (K): CB 33.855 33.855 32.100 1.754 RESID 73 (K): H 7.781 7.781 8.062 -0.281 RESID 74 (Y): N 120.782 120.782 119.029 1.753 RESID 74 (Y): HA 4.732 4.732 4.349 0.383 RESID 74 (Y): C 176.660 176.660 176.000 0.660 RESID 74 (Y): CA 62.128 62.128 61.130 0.998 RESID 74 (Y): CB 40.920 40.920 39.762 1.158 RESID 74 (Y): H 8.096 8.096 7.798 0.298 RESID 75 (I): N 115.452 115.452 117.683 -2.231 RESID 75 (I): CA 60.018 60.018 58.832 1.186 RESID 75 (I): H 9.422 9.422 7.564 1.858 RESID 76 (P): HA 5.179 5.179 4.340 0.839 RESID 76 (P): C 179.422 179.422 177.369 2.053 RESID 76 (P): CA 64.964 64.964 65.116 -0.152 RESID 76 (P): CB 31.841 31.841 31.747 0.094 RESID 77 (G): N 111.897 111.897 111.135 0.762 RESID 77 (G): C 176.491 176.491 174.632 1.859 RESID 77 (G): CA 45.161 45.161 44.815 0.346 RESID 77 (G): H 9.324 9.324 8.512 0.812 RESID 78 (T): N 115.453 115.453 118.134 -2.681 RESID 78 (T): HA 5.253 5.253 4.264 0.989 RESID 78 (T): C 173.519 173.519 173.870 -0.351 RESID 78 (T): CA 62.269 62.269 63.150 -0.881 RESID 78 (T): CB 71.000 71.000 70.297 0.703 RESID 78 (T): H 8.977 8.977 7.865 1.112 RESID 79 (K): N 124.047 124.047 128.768 -4.721 RESID 79 (K): HA 4.906 4.906 4.472 0.434 RESID 79 (K): C 175.167 175.167 175.344 -0.177 RESID 79 (K): CA 55.692 55.692 56.119 -0.427 RESID 79 (K): CB 32.367 32.367 32.286 0.081 RESID 79 (K): H 8.233 8.233 8.710 -0.477 RESID 80 (M): N 123.146 123.146 123.656 -0.510 RESID 80 (M): HA 2.801 2.801 4.661 -1.860 RESID 80 (M): C 175.469 175.469 173.500 1.969 RESID 80 (M): CA 64.697 64.697 55.655 9.042 RESID 80 (M): CB 33.818 33.818 34.131 -0.313 RESID 80 (M): H 9.208 9.208 7.931 1.277 RESID 81 (I): N 135.607 135.607 126.846 8.761 RESID 81 (I): HA 5.050 5.050 4.429 0.621 RESID 81 (I): C 175.576 175.576 174.632 0.944 RESID 81 (I): CA 61.361 61.361 61.650 -0.289 RESID 81 (I): CB 35.892 35.892 38.341 -2.449 RESID 81 (I): H 8.516 8.516 8.440 0.076 RESID 82 (F): N 126.603 126.603 128.917 -2.314 RESID 82 (F): HA 3.520 3.520 4.682 -1.162 RESID 82 (F): CA 59.849 59.849 57.917 1.931 RESID 82 (F): CB 44.420 44.420 40.238 4.182 RESID 82 (F): H 8.928 8.928 8.683 0.245 RESID 83 (A): CB 40.141 40.141 19.927 20.214 RESID 84 (G): N 100.443 100.443 109.738 -9.295 RESID 84 (G): C 172.206 172.206 173.383 -1.177 RESID 84 (G): CA 43.506 43.506 44.170 -0.664 RESID 84 (G): H 4.719 4.719 8.194 -3.475 RESID 85 (I): N 121.145 121.145 118.622 2.523 RESID 85 (I): HA 3.841 3.841 4.231 -0.390 RESID 85 (I): C 175.135 175.135 175.397 -0.262 RESID 85 (I): CA 59.341 59.341 60.633 -1.292 RESID 85 (I): CB 39.221 39.221 41.407 -2.186 RESID 85 (I): H 7.972 7.972 7.837 0.135 RESID 86 (K): N 127.686 127.686 124.424 3.262 RESID 86 (K): HA 3.935 3.935 4.413 -0.478 RESID 86 (K): C 178.878 178.878 176.661 2.217 RESID 86 (K): CA 58.742 58.742 56.483 2.259 RESID 86 (K): CB 32.805 32.805 34.257 -1.452 RESID 86 (K): H 8.407 8.407 8.470 -0.063 RESID 87 (K): N 120.624 120.624 120.695 -0.071 RESID 87 (K): HA 4.125 4.125 4.445 -0.320 RESID 87 (K): CA 57.666 57.666 55.753 1.913 RESID 87 (K): H 8.192 8.192 8.266 -0.074 RESID 88 (K): N 129.496 129.496 123.619 5.877 RESID 88 (K): HA 3.470 3.470 4.023 -0.553 RESID 88 (K): C 178.422 178.422 178.196 0.226 RESID 88 (K): CA 60.893 60.893 60.708 0.185 RESID 88 (K): CB 32.773 32.773 32.126 0.647 RESID 88 (K): H 8.953 8.953 8.908 0.045 RESID 89 (T): N 110.431 110.431 110.812 -0.381 RESID 89 (T): HA 3.886 3.886 4.099 -0.213 RESID 89 (T): C 176.160 176.160 176.739 -0.579 RESID 89 (T): CA 65.219 65.219 65.179 0.040 RESID 89 (T): CB 68.202 68.202 68.309 -0.107 RESID 89 (T): H 8.168 8.168 8.260 -0.092 RESID 90 (E): N 119.164 119.164 121.990 -2.826 RESID 90 (E): HA 3.942 3.942 4.002 -0.060 RESID 90 (E): C 178.756 178.756 178.901 -0.145 RESID 90 (E): CA 58.680 58.680 60.423 -1.743 RESID 90 (E): CB 30.317 30.317 29.448 0.869 RESID 90 (E): H 6.051 6.051 8.633 -2.582 RESID 91 (R): N 117.465 117.465 117.068 0.397 RESID 91 (R): HA 3.179 3.179 4.114 -0.935 RESID 91 (R): C 177.637 177.637 178.452 -0.815 RESID 91 (R): CA 61.720 61.720 59.047 2.674 RESID 91 (R): CB 31.311 31.311 29.605 1.706 RESID 91 (R): H 7.096 7.096 7.650 -0.554 RESID 92 (E): N 118.048 118.048 120.747 -2.699 RESID 92 (E): HA 3.533 3.533 4.115 -0.582 RESID 92 (E): C 180.174 180.174 178.575 1.599 RESID 92 (E): CA 59.783 59.783 59.420 0.363 RESID 92 (E): CB 29.837 29.837 29.327 0.510 RESID 92 (E): H 8.252 8.252 8.706 -0.454 RESID 93 (D): N 123.093 123.093 120.178 2.915 RESID 93 (D): HA 4.454 4.454 4.473 -0.019 RESID 93 (D): C 177.791 177.791 178.700 -0.909 RESID 93 (D): CA 58.371 58.371 57.277 1.094 RESID 93 (D): CB 39.567 39.567 40.391 -0.824 RESID 93 (D): H 8.177 8.177 8.462 -0.285 RESID 94 (L): N 121.052 121.052 121.313 -0.261 RESID 94 (L): HA 3.772 3.772 4.214 -0.442 RESID 94 (L): C 178.413 178.413 178.697 -0.284 RESID 94 (L): CA 58.472 58.472 57.895 0.577 RESID 94 (L): CB 41.515 41.515 41.997 -0.482 RESID 94 (L): H 7.942 7.942 7.847 0.095 RESID 95 (I): N 119.807 119.807 119.288 0.519 RESID 95 (I): HA 3.070 3.070 3.799 -0.729 RESID 95 (I): C 176.377 176.377 177.569 -1.192 RESID 95 (I): CA 66.087 66.087 65.557 0.530 RESID 95 (I): CB 37.798 37.798 37.641 0.157 RESID 95 (I): H 8.388 8.388 8.392 -0.004 RESID 96 (A): N 123.152 123.152 123.231 -0.079 RESID 96 (A): HA 3.891 3.891 3.935 -0.044 RESID 96 (A): C 180.944 180.944 179.136 1.808 RESID 96 (A): CA 55.411 55.411 55.071 0.340 RESID 96 (A): CB 17.600 17.600 18.213 -0.613 RESID 96 (A): H 7.768 7.768 8.271 -0.503 RESID 97 (Y): N 118.271 118.271 119.603 -1.332 RESID 97 (Y): HA 4.124 4.124 4.150 -0.026 RESID 97 (Y): C 176.502 176.502 177.304 -0.802 RESID 97 (Y): CA 62.043 62.043 61.143 0.900 RESID 97 (Y): CB 37.649 37.649 38.739 -1.091 RESID 97 (Y): H 7.909 7.909 7.933 -0.024 RESID 98 (L): N 119.198 119.198 120.237 -1.039 RESID 98 (L): HA 3.317 3.317 3.528 -0.211 RESID 98 (L): C 179.347 179.347 179.079 0.268 RESID 98 (L): CA 57.975 57.975 58.310 -0.335 RESID 98 (L): CB 42.100 42.100 41.693 0.407 RESID 98 (L): H 8.706 8.706 8.575 0.131 RESID 99 (K): N 124.160 124.160 117.559 6.601 RESID 99 (K): HA 2.469 2.469 3.428 -0.959 RESID 99 (K): C 177.135 177.135 177.892 -0.757 RESID 99 (K): CA 59.569 59.569 58.825 0.744 RESID 99 (K): CB 32.273 32.273 32.121 0.152 RESID 99 (K): H 8.801 8.801 7.932 0.869 RESID 100 (K): N 117.416 117.416 116.422 0.994 RESID 100 (K): HA 4.058 4.058 4.125 -0.067 RESID 100 (K): C 178.925 178.925 177.081 1.844 RESID 100 (K): CA 58.206 58.206 57.801 0.405 RESID 100 (K): CB 33.716 33.716 32.693 1.023 RESID 100 (K): H 6.728 6.728 7.214 -0.486 RESID 101 (A): N 119.942 119.942 120.999 -1.057 RESID 101 (A): HA 4.017 4.017 4.170 -0.153 RESID 101 (A): C 180.023 180.023 178.969 1.054 RESID 101 (A): CA 55.191 55.191 54.423 0.768 RESID 101 (A): CB 19.281 19.281 18.035 1.246 RESID 101 (A): H 8.600 8.600 7.818 0.782 RESID 102 (T): N 102.435 102.435 109.329 -6.894 RESID 102 (T): HA 4.580 4.580 4.309 0.271 RESID 102 (T): C 173.419 173.419 175.064 -1.645 RESID 102 (T): CA 62.434 62.434 63.628 -1.194 RESID 102 (T): CB 69.700 69.700 68.849 0.851 RESID 102 (T): H 7.874 7.874 8.196 -0.322 RESID 103 (N): N 119.206 119.206 116.384 2.822 RESID 103 (N): HA 4.922 4.922 4.768 0.154 RESID 103 (N): C 174.247 174.247 174.775 -0.528 RESID 103 (N): CA 53.053 53.053 53.123 -0.070 RESID 103 (N): CB 42.095 42.095 40.138 1.957 RESID 103 (N): H 7.110 7.110 7.977 -0.867 N HA C CA CB H RESID 3 (V): -0.895 -0.420 0.917 1.327 0.301 -0.110 RESID 4 (E): 0.419 -0.175 1.813 -1.180 0.851 -0.543 RESID 5 (K): 1.572 -0.241 1.799 1.021 1.166 -0.281 RESID 6 (G): -0.378 ----- -1.052 0.067 ----- -0.128 RESID 7 (K): 3.030 -0.396 0.014 1.003 0.400 0.583 RESID 8 (K): -2.604 -0.191 0.683 0.341 0.129 -0.491 RESID 9 (I): 0.951 -0.426 -1.099 0.311 0.025 -0.695 RESID 10 (F): 0.152 -0.928 1.810 2.236 0.105 0.765 RESID 11 (V): 5.719 0.596 1.373 1.589 0.843 0.732 RESID 12 (Q): 1.813 -0.147 1.417 2.182 0.466 0.252 RESID 13 (K): -6.229 -0.196 -0.234 -1.411 0.766 0.662 RESID 14 (C): -1.222 -0.231 2.360 -3.516 9.092 0.439 RESID 15 (A): 0.520 2.314 -0.922 1.012 3.007 0.337 RESID 16 (Q): 0.335 0.783 1.779 0.835 0.656 1.431 RESID 17 (C): -1.379 1.093 2.743 1.451 10.064 2.031 RESID 18 (X): -9879.080 ----- -9820.920 -9921.560 ----- -9987.280 RESID 19 (T): 1.250 1.578 1.665 -1.373 2.562 1.823 RESID 20 (V): -4.700 1.188 ----- -1.419 3.203 0.578 RESID 21 (E): ----- -0.246 1.970 4.453 -1.155 1.700 RESID 22 (K): 0.627 0.072 1.124 0.808 -0.409 0.614 RESID 23 (G): 7.990 ----- 0.962 0.206 ----- 1.525 RESID 24 (G): -0.630 ----- 0.455 0.560 ----- 0.055 RESID 25 (K): -0.227 -0.067 4.368 1.492 0.235 0.857 RESID 26 (H): -1.017 0.275 1.172 0.885 1.345 0.562 RESID 27 (K): -0.410 0.064 ----- 0.194 ----- 0.055 RESID 28 (T): ----- -1.076 -0.733 3.166 0.847 -1.288 RESID 29 (G): -4.641 ----- ----- -5.767 ----- -0.731 RESID 30 (P): ----- -0.838 1.658 -1.800 -3.211 ----- RESID 31 (N): 10.526 1.174 2.212 3.919 3.890 2.869 RESID 32 (L): 6.603 1.179 -0.011 -0.289 5.450 1.607 RESID 33 (H): 2.285 ----- 1.444 4.991 ----- 0.223 RESID 34 (G): 1.386 ----- -0.289 0.312 ----- 0.396 RESID 35 (L): -3.006 -0.697 -0.138 0.685 2.433 -0.456 RESID 36 (F): -3.569 -0.672 1.384 0.461 0.271 0.353 RESID 37 (G): -0.643 ----- -0.505 0.601 ----- 0.491 RESID 38 (R): 1.262 0.417 -0.291 -0.298 2.360 -0.075 RESID 39 (K): 0.022 1.082 1.570 0.262 0.755 0.150 RESID 40 (T): -3.467 0.099 1.806 -0.955 0.263 -0.306 RESID 41 (G): -0.706 ----- 0.792 0.528 ----- 0.308 RESID 42 (Q): -3.975 0.045 1.994 -0.072 0.120 0.168 RESID 43 (A): 0.837 -0.130 ----- 1.528 -0.122 -0.279 RESID 45 (G): ----- ----- 0.187 1.344 ----- 0.589 RESID 46 (F): -0.317 -1.011 -0.700 0.644 -2.180 -0.629 RESID 47 (T): 1.930 -0.408 -1.741 -0.709 -0.633 -0.441 RESID 48 (Y): -0.268 -0.497 2.116 -1.535 2.519 0.049 RESID 49 (T): 1.491 -0.327 1.303 1.728 0.205 1.022 RESID 50 (D): 0.961 -0.079 0.872 -0.409 -0.789 -0.199 RESID 51 (A): -0.219 0.066 1.036 0.919 0.749 -0.401 RESID 52 (N): 2.019 -0.006 1.567 0.173 1.858 0.892 RESID 53 (K): 1.260 -0.507 0.755 1.309 0.424 0.366 RESID 54 (N): -3.739 0.229 0.979 -0.531 0.831 0.411 RESID 55 (K): 4.933 0.345 2.023 1.859 0.544 -0.421 RESID 56 (G): -2.500 ----- 0.915 1.234 ----- -0.377 RESID 57 (I): -3.355 0.009 0.836 -1.115 0.621 -0.788 RESID 58 (T): 0.750 -0.098 0.827 0.660 0.347 0.051 RESID 59 (W): 3.325 0.237 -2.107 1.091 1.228 0.526 RESID 60 (K): -1.514 -0.442 -1.828 -0.160 -0.953 -0.907 RESID 61 (E): 2.077 -0.717 0.089 3.550 -0.913 1.541 RESID 62 (E): -2.526 -0.223 0.903 1.165 0.489 1.026 RESID 63 (T): -3.234 0.296 1.583 -1.747 0.715 -1.231 RESID 64 (L): 1.440 -0.214 -0.018 1.295 0.686 1.005 RESID 65 (M): 0.088 -0.293 -0.503 -1.397 -0.044 0.641 RESID 66 (E): 0.625 0.211 -0.961 -0.280 2.464 -1.179 RESID 67 (Y): 2.174 -0.273 0.301 0.019 1.830 0.949 RESID 68 (L): -5.670 -1.432 -1.217 -0.500 -12.878 -0.073 RESID 69 (E): 3.947 -0.645 0.117 2.147 -0.455 -1.333 RESID 70 (N): -10.770 -0.602 ----- -0.209 -1.331 -0.541 RESID 71 (P): ----- 2.104 1.292 3.377 2.523 ----- RESID 72 (K): -1.544 1.071 0.241 0.841 1.448 1.227 RESID 73 (K): 1.863 0.380 0.745 -0.204 1.754 -0.281 RESID 74 (Y): 1.753 0.383 0.660 0.998 1.158 0.298 RESID 75 (I): -2.231 ----- ----- 1.186 ----- 1.858 RESID 76 (P): ----- 0.839 2.053 -0.152 0.094 ----- RESID 77 (G): 0.762 ----- 1.859 0.346 ----- 0.812 RESID 78 (T): -2.681 0.989 -0.351 -0.881 0.703 1.112 RESID 79 (K): -4.721 0.434 -0.177 -0.427 0.081 -0.477 RESID 80 (M): -0.510 -1.860 1.969 9.042 -0.313 1.277 RESID 81 (I): 8.761 0.621 0.944 -0.289 -2.449 0.076 RESID 82 (F): -2.314 -1.162 ----- 1.931 4.182 0.245 RESID 83 (A): ----- ----- ----- ----- 20.214 ----- RESID 84 (G): -9.295 ----- -1.177 -0.664 ----- -3.475 RESID 85 (I): 2.523 -0.390 -0.262 -1.292 -2.186 0.135 RESID 86 (K): 3.262 -0.478 2.217 2.259 -1.452 -0.063 RESID 87 (K): -0.071 -0.320 ----- 1.913 ----- -0.074 RESID 88 (K): 5.877 -0.553 0.226 0.185 0.647 0.045 RESID 89 (T): -0.381 -0.213 -0.579 0.040 -0.107 -0.092 RESID 90 (E): -2.826 -0.060 -0.145 -1.743 0.869 -2.582 RESID 91 (R): 0.397 -0.935 -0.815 2.674 1.706 -0.554 RESID 92 (E): -2.699 -0.582 1.599 0.363 0.510 -0.454 RESID 93 (D): 2.915 -0.019 -0.909 1.094 -0.824 -0.285 RESID 94 (L): -0.261 -0.442 -0.284 0.577 -0.482 0.095 RESID 95 (I): 0.519 -0.729 -1.192 0.530 0.157 -0.004 RESID 96 (A): -0.079 -0.044 1.808 0.340 -0.613 -0.503 RESID 97 (Y): -1.332 -0.026 -0.802 0.900 -1.091 -0.024 RESID 98 (L): -1.039 -0.211 0.268 -0.335 0.407 0.131 RESID 99 (K): 6.601 -0.959 -0.757 0.744 0.152 0.869 RESID 100 (K): 0.994 -0.067 1.844 0.405 1.023 -0.486 RESID 101 (A): -1.057 -0.153 1.054 0.768 1.246 0.782 RESID 102 (T): -6.894 0.271 -1.645 -1.194 0.851 -0.322 RESID 103 (N): 2.822 0.154 -0.528 -0.070 1.957 -0.867 DATA CS_STAT_INFO N RMS: 1018.955 ppm Count: 94 Average Difference: 105.044 +/- 1018.960 ppm DATA CS_STAT_INFO HA RMS: 0.678 ppm Count: 108 Average Difference: 0.056 +/- 0.678 ppm DATA CS_STAT_INFO C RMS: 1023.903 ppm Count: 92 Average Difference: 106.176 +/- 1023.963 ppm DATA CS_STAT_INFO CA RMS: 992.158 ppm Count: 100 Average Difference: 98.682 +/- 992.212 ppm DATA CS_STAT_INFO CB RMS: 3.346 ppm Count: 85 Average Difference: -0.869 +/- 3.251 ppm DATA CS_STAT_INFO HN RMS: 1014.055 ppm Count: 97 Average Difference: 102.793 +/- 1014.073 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 121.176 4.151 RESID 2 (D): HA 4.746 4.746 5.064 -0.318 RESID 2 (D): C 176.061 176.061 175.515 0.546 RESID 2 (D): CA 53.144 53.144 53.658 -0.514 RESID 2 (D): CB 42.761 42.761 42.614 0.147 RESID 2 (D): H 9.430 9.430 8.005 1.425 RESID 3 (V): N 124.442 124.442 125.358 -0.916 RESID 3 (V): HA 3.447 3.447 3.848 -0.401 RESID 3 (V): C 177.705 177.705 176.846 0.859 RESID 3 (V): CA 66.460 66.460 65.179 1.281 RESID 3 (V): CB 32.669 32.669 32.335 0.334 RESID 3 (V): H 8.549 8.549 8.656 -0.107 RESID 4 (E): N 120.767 120.767 120.356 0.411 RESID 4 (E): HA 4.008 4.008 4.169 -0.161 RESID 4 (E): C 180.435 180.435 178.749 1.686 RESID 4 (E): CA 59.058 59.058 60.344 -1.286 RESID 4 (E): CB 29.700 29.700 28.898 0.802 RESID 4 (E): H 8.068 8.068 8.627 -0.559 RESID 5 (K): N 121.422 121.422 119.563 1.859 RESID 5 (K): HA 3.856 3.856 4.118 -0.262 RESID 5 (K): C 180.659 180.659 178.814 1.845 RESID 5 (K): CA 59.831 59.831 58.556 1.275 RESID 5 (K): CB 33.106 33.106 31.999 1.107 RESID 5 (K): H 8.022 8.022 8.303 -0.281 RESID 6 (G): N 107.678 107.678 108.271 -0.593 RESID 6 (G): C 174.426 174.426 175.524 -1.098 RESID 6 (G): CA 46.997 46.997 46.980 0.017 RESID 6 (G): H 8.587 8.587 8.694 -0.107 RESID 7 (K): N 124.439 124.439 121.525 2.914 RESID 7 (K): HA 2.232 2.232 2.586 -0.354 RESID 7 (K): C 177.774 177.774 177.754 0.020 RESID 7 (K): CA 59.470 59.470 58.560 0.910 RESID 7 (K): CB 32.288 32.288 31.903 0.385 RESID 7 (K): H 7.978 7.978 7.480 0.498 RESID 8 (K): N 117.447 117.447 119.976 -2.529 RESID 8 (K): HA 3.850 3.850 4.031 -0.181 RESID 8 (K): C 179.607 179.607 178.941 0.666 RESID 8 (K): CA 59.706 59.706 59.367 0.339 RESID 8 (K): CB 32.498 32.498 32.353 0.145 RESID 8 (K): H 6.903 6.903 7.332 -0.429 RESID 9 (I): N 119.415 119.415 118.296 1.119 RESID 9 (I): HA 3.480 3.480 3.897 -0.417 RESID 9 (I): C 177.247 177.247 178.371 -1.124 RESID 9 (I): CA 64.988 64.988 64.661 0.327 RESID 9 (I): CB 37.682 37.682 37.635 0.047 RESID 9 (I): H 7.492 7.492 8.248 -0.756 RESID 10 (F): N 121.305 121.305 121.626 -0.321 RESID 10 (F): HA 3.416 3.416 4.368 -0.952 RESID 10 (F): C 178.987 178.987 177.081 1.906 RESID 10 (F): CA 63.111 63.111 61.007 2.104 RESID 10 (F): CB 39.903 39.903 39.637 0.266 RESID 10 (F): H 8.371 8.371 7.586 0.785 RESID 11 (V): N 121.877 121.877 117.563 4.314 RESID 11 (V): HA 3.818 3.818 3.289 0.529 RESID 11 (V): C 177.919 177.919 176.668 1.251 RESID 11 (V): CA 66.838 66.838 65.259 1.579 RESID 11 (V): CB 32.371 32.371 31.162 1.209 RESID 11 (V): H 8.840 8.840 8.291 0.549 RESID 12 (Q): N 117.713 117.713 116.083 1.630 RESID 12 (Q): HA 4.107 4.107 4.206 -0.099 RESID 12 (Q): C 178.518 178.518 177.160 1.358 RESID 12 (Q): CA 58.951 58.951 56.754 2.197 RESID 12 (Q): CB 29.917 29.917 29.152 0.765 RESID 12 (Q): H 7.801 7.801 7.601 0.200 RESID 13 (K): N 112.840 112.840 119.601 -6.761 RESID 13 (K): HA 4.286 4.286 4.430 -0.144 RESID 13 (K): C 176.952 176.952 176.939 0.013 RESID 13 (K): CA 56.950 56.950 58.022 -1.072 RESID 13 (K): CB 35.089 35.089 33.816 1.273 RESID 13 (K): H 8.435 8.435 7.749 0.686 RESID 14 (C): N 115.465 115.465 116.916 -1.451 RESID 14 (C): HA 4.420 4.420 4.546 -0.126 RESID 14 (C): C 178.611 178.611 176.399 2.212 RESID 14 (C): CA 55.043 55.043 59.011 -3.968 RESID 14 (C): CB 37.820 37.820 28.201 9.619 RESID 14 (C): H 8.059 8.059 7.477 0.582 RESID 15 (A): N 123.801 123.801 123.390 0.411 RESID 15 (A): HA 5.926 5.926 3.594 2.332 RESID 15 (A): C 178.892 178.892 179.224 -0.332 RESID 15 (A): CA 55.549 55.549 54.523 1.026 RESID 15 (A): CB 20.741 20.741 17.548 3.193 RESID 15 (A): H 8.081 8.081 7.742 0.339 RESID 16 (Q): N 117.766 117.766 116.566 1.200 RESID 16 (Q): HA 4.677 4.677 3.886 0.791 RESID 16 (Q): C 178.004 178.004 177.116 0.888 RESID 16 (Q): CA 59.499 59.499 58.679 0.820 RESID 16 (Q): CB 29.153 29.153 28.709 0.444 RESID 16 (Q): H 9.882 9.882 8.409 1.473 RESID 17 (C): N 114.749 114.749 114.550 0.199 RESID 17 (C): HA 5.968 5.968 4.979 0.989 RESID 17 (C): C 175.926 175.926 173.079 2.847 RESID 17 (C): CA 58.348 58.348 57.382 0.966 RESID 17 (C): CB 36.453 36.453 27.233 9.220 RESID 17 (C): H 9.567 9.567 7.753 1.814 RESID 18 (X): N 119.043 119.043 9998.010 -9878.970 RESID 18 (X): C 177.337 177.337 9998.310 -9820.970 RESID 18 (X): CA 77.285 77.285 9998.630 -9921.340 RESID 18 (X): H 10.857 10.857 9998.380 -9987.520 RESID 19 (T): N 114.199 114.199 112.449 1.750 RESID 19 (T): HA 6.203 6.203 4.596 1.607 RESID 19 (T): C 176.450 176.450 174.895 1.555 RESID 19 (T): CA 61.172 61.172 62.642 -1.470 RESID 19 (T): CB 73.084 73.084 70.571 2.513 RESID 19 (T): H 10.573 10.573 8.886 1.687 RESID 20 (V): N 112.153 112.153 118.004 -5.851 RESID 20 (V): HA 4.974 4.974 3.715 1.259 RESID 20 (V): CA 62.595 62.595 64.023 -1.428 RESID 20 (V): CB 33.146 33.146 29.462 3.684 RESID 20 (V): H 8.850 8.850 8.422 0.428 RESID 21 (E): HA 4.623 4.623 4.962 -0.339 RESID 21 (E): C 178.385 178.385 175.338 3.047 RESID 21 (E): CA 57.443 57.443 52.997 4.446 RESID 21 (E): CB 30.716 30.716 31.535 -0.819 RESID 21 (E): H 9.468 9.468 7.692 1.776 RESID 22 (K): N 127.291 127.291 126.040 1.251 RESID 22 (K): HA 3.362 3.362 3.256 0.106 RESID 22 (K): C 178.455 178.455 177.454 1.001 RESID 22 (K): CA 58.772 58.772 57.943 0.829 RESID 22 (K): CB 31.922 31.922 32.088 -0.166 RESID 22 (K): H 9.046 9.046 8.503 0.543 RESID 23 (G): N 118.212 118.212 111.999 6.213 RESID 23 (G): C 175.300 175.300 174.174 1.126 RESID 23 (G): CA 45.495 45.495 44.786 0.709 RESID 23 (G): H 9.382 9.382 7.783 1.599 RESID 24 (G): N 108.270 108.270 108.577 -0.307 RESID 24 (G): C 173.098 173.098 172.984 0.114 RESID 24 (G): CA 45.296 45.296 44.782 0.513 RESID 24 (G): H 8.248 8.248 7.681 0.567 RESID 25 (K): N 119.305 119.305 119.781 -0.476 RESID 25 (K): HA 4.226 4.226 4.664 -0.438 RESID 25 (K): C 179.741 179.741 174.577 5.164 RESID 25 (K): CA 56.405 56.405 55.074 1.331 RESID 25 (K): CB 34.069 34.069 34.719 -0.650 RESID 25 (K): H 8.771 8.771 8.187 0.584 RESID 26 (H): N 122.542 122.542 118.245 4.297 RESID 26 (H): HA 5.015 5.015 4.722 0.293 RESID 26 (H): C 176.472 176.472 175.235 1.237 RESID 26 (H): CA 56.321 56.321 54.997 1.324 RESID 26 (H): CB 31.291 31.291 30.941 0.350 RESID 26 (H): H 8.819 8.819 8.506 0.313 RESID 27 (K): N 126.438 126.438 122.471 3.967 RESID 27 (K): HA 4.640 4.640 4.452 0.188 RESID 27 (K): CA 55.438 55.438 55.654 -0.216 RESID 27 (K): H 8.140 8.140 8.264 -0.124 RESID 28 (T): HA 3.037 3.037 4.074 -1.037 RESID 28 (T): C 172.334 172.334 173.249 -0.915 RESID 28 (T): CA 66.405 66.405 63.526 2.879 RESID 28 (T): CB 69.165 69.165 67.551 1.614 RESID 28 (T): H 7.895 7.895 8.852 -0.957 RESID 29 (G): N 100.174 100.174 105.637 -5.463 RESID 29 (G): CA 37.770 37.770 43.701 -5.931 RESID 29 (G): H 6.934 6.934 7.715 -0.781 RESID 30 (P): HA 3.711 3.711 4.508 -0.797 RESID 30 (P): C 178.203 178.203 175.578 2.625 RESID 30 (P): CA 60.233 60.233 61.663 -1.430 RESID 30 (P): CB 29.826 29.826 32.800 -2.974 RESID 31 (N): N 127.641 127.641 117.295 10.346 RESID 31 (N): HA 5.911 5.911 4.491 1.420 RESID 31 (N): C 177.382 177.382 176.139 1.243 RESID 31 (N): CA 56.396 56.396 52.596 3.800 RESID 31 (N): CB 41.700 41.700 38.705 2.995 RESID 31 (N): H 11.549 11.549 8.369 3.180 RESID 32 (L): N 122.593 122.593 120.176 2.417 RESID 32 (L): HA 4.966 4.966 4.309 0.657 RESID 32 (L): C 175.707 175.707 176.627 -0.920 RESID 32 (L): CA 54.644 54.644 53.145 1.498 RESID 32 (L): CB 44.788 44.788 40.188 4.601 RESID 32 (L): H 9.534 9.534 8.463 1.071 RESID 33 (H): N 120.713 120.713 120.548 0.165 RESID 33 (H): C 178.262 178.262 176.437 1.825 RESID 33 (H): CA 61.802 61.802 56.963 4.839 RESID 33 (H): H 8.070 8.070 7.346 0.724 RESID 34 (G): N 115.406 115.406 113.305 2.101 RESID 34 (G): C 174.580 174.580 175.008 -0.428 RESID 34 (G): CA 46.358 46.358 45.900 0.459 RESID 34 (G): H 8.969 8.969 8.770 0.199 RESID 35 (L): N 117.613 117.613 120.737 -3.124 RESID 35 (L): HA 3.593 3.593 4.354 -0.761 RESID 35 (L): C 177.238 177.238 177.269 -0.031 RESID 35 (L): CA 58.403 58.403 57.829 0.574 RESID 35 (L): CB 44.635 44.635 42.257 2.378 RESID 35 (L): H 7.114 7.114 7.963 -0.849 RESID 36 (F): N 112.666 112.666 116.352 -3.686 RESID 36 (F): HA 3.751 3.751 4.459 -0.708 RESID 36 (F): C 177.954 177.954 176.720 1.234 RESID 36 (F): CA 60.461 60.461 59.830 0.631 RESID 36 (F): CB 37.505 37.505 37.066 0.439 RESID 36 (F): H 8.604 8.604 8.337 0.267 RESID 37 (G): N 111.885 111.885 112.226 -0.341 RESID 37 (G): C 173.567 173.567 173.716 -0.149 RESID 37 (G): CA 45.263 45.263 44.667 0.596 RESID 37 (G): H 9.282 9.282 8.926 0.356 RESID 38 (R): N 124.259 124.259 121.794 2.465 RESID 38 (R): HA 4.618 4.618 4.310 0.308 RESID 38 (R): C 175.127 175.127 174.931 0.196 RESID 38 (R): CA 55.524 55.524 54.997 0.527 RESID 38 (R): CB 33.658 33.658 31.704 1.954 RESID 38 (R): H 8.166 8.166 8.240 -0.074 RESID 39 (K): N 121.624 121.624 121.191 0.433 RESID 39 (K): HA 4.875 4.875 3.776 1.099 RESID 39 (K): C 177.594 177.594 176.432 1.162 RESID 39 (K): CA 55.876 55.876 55.297 0.579 RESID 39 (K): CB 33.873 33.873 33.190 0.683 RESID 39 (K): H 8.066 8.066 8.090 -0.024 RESID 40 (T): N 109.499 109.499 111.822 -2.323 RESID 40 (T): HA 4.139 4.139 4.583 -0.444 RESID 40 (T): C 176.908 176.908 175.118 1.790 RESID 40 (T): CA 61.858 61.858 63.310 -1.452 RESID 40 (T): CB 69.194 69.194 69.342 -0.148 RESID 40 (T): H 7.543 7.543 7.801 -0.258 RESID 41 (G): N 109.984 109.984 109.783 0.201 RESID 41 (G): C 174.930 174.930 173.760 1.170 RESID 41 (G): CA 46.206 46.206 45.142 1.064 RESID 41 (G): H 9.139 9.139 8.684 0.455 RESID 42 (Q): N 113.478 113.478 117.390 -3.912 RESID 42 (Q): HA 4.401 4.401 4.345 0.056 RESID 42 (Q): C 175.969 175.969 175.497 0.472 RESID 42 (Q): CA 54.940 54.940 55.345 -0.405 RESID 42 (Q): CB 30.233 30.233 30.419 -0.186 RESID 42 (Q): H 7.683 7.683 8.353 -0.670 RESID 43 (A): N 125.988 125.988 125.055 0.933 RESID 43 (A): HA 4.756 4.756 4.505 0.251 RESID 43 (A): CA 51.910 51.910 50.868 1.042 RESID 43 (A): CB 19.032 19.032 18.847 0.185 RESID 43 (A): H 8.037 8.037 7.958 0.079 RESID 45 (G): C 172.874 172.874 172.716 0.158 RESID 45 (G): CA 46.173 46.173 44.645 1.528 RESID 45 (G): H 8.898 8.898 7.972 0.926 RESID 46 (F): N 120.026 120.026 123.103 -3.077 RESID 46 (F): HA 3.640 3.640 4.503 -0.863 RESID 46 (F): C 173.430 173.430 175.404 -1.974 RESID 46 (F): CA 56.857 56.857 57.438 -0.581 RESID 46 (F): CB 40.298 40.298 40.422 -0.124 RESID 46 (F): H 6.831 6.831 7.946 -1.115 RESID 47 (T): N 124.028 124.028 122.968 1.060 RESID 47 (T): HA 3.745 3.745 4.120 -0.375 RESID 47 (T): C 171.710 171.710 173.354 -1.644 RESID 47 (T): CA 61.398 61.398 62.052 -0.654 RESID 47 (T): CB 67.744 67.744 67.896 -0.152 RESID 47 (T): H 6.703 6.703 6.978 -0.275 RESID 48 (Y): N 127.004 127.004 127.014 -0.010 RESID 48 (Y): HA 4.079 4.079 4.545 -0.466 RESID 48 (Y): C 178.877 178.877 176.693 2.184 RESID 48 (Y): CA 57.975 57.975 59.530 -1.555 RESID 48 (Y): CB 41.924 41.924 39.175 2.749 RESID 48 (Y): H 7.958 7.958 7.884 0.074 RESID 49 (T): N 112.939 112.939 111.317 1.622 RESID 49 (T): HA 4.134 4.134 4.513 -0.379 RESID 49 (T): C 176.431 176.431 175.265 1.166 RESID 49 (T): CA 62.520 62.520 61.273 1.247 RESID 49 (T): CB 71.711 71.711 71.504 0.207 RESID 49 (T): H 9.604 9.604 8.470 1.134 RESID 50 (D): N 123.168 123.168 123.629 -0.461 RESID 50 (D): HA 4.220 4.220 4.280 -0.060 RESID 50 (D): C 178.458 178.458 177.500 0.958 RESID 50 (D): CA 57.728 57.728 58.706 -0.978 RESID 50 (D): CB 39.986 39.986 40.584 -0.598 RESID 50 (D): H 8.830 8.830 8.975 -0.145 RESID 51 (A): N 120.162 120.162 120.309 -0.147 RESID 51 (A): HA 4.155 4.155 4.118 0.037 RESID 51 (A): C 180.119 180.119 178.936 1.183 RESID 51 (A): CA 55.626 55.626 54.653 0.973 RESID 51 (A): CB 19.406 19.406 18.662 0.744 RESID 51 (A): H 8.043 8.043 8.345 -0.302 RESID 52 (N): N 117.588 117.588 115.478 2.110 RESID 52 (N): HA 4.661 4.661 4.712 -0.051 RESID 52 (N): C 179.386 179.386 177.832 1.554 RESID 52 (N): CA 55.377 55.377 55.170 0.207 RESID 52 (N): CB 40.692 40.692 38.954 1.738 RESID 52 (N): H 8.548 8.548 7.678 0.870 RESID 53 (K): N 121.697 121.697 120.192 1.505 RESID 53 (K): HA 3.723 3.723 4.164 -0.441 RESID 53 (K): C 177.884 177.884 177.143 0.741 RESID 53 (K): CA 59.869 59.869 58.388 1.481 RESID 53 (K): CB 32.737 32.737 32.422 0.315 RESID 53 (K): H 8.617 8.617 8.274 0.343 RESID 54 (N): N 113.128 113.128 116.925 -3.797 RESID 54 (N): HA 4.715 4.715 4.584 0.131 RESID 54 (N): C 176.487 176.487 175.400 1.087 RESID 54 (N): CA 53.587 53.587 54.072 -0.485 RESID 54 (N): CB 39.383 39.383 38.752 0.631 RESID 54 (N): H 8.155 8.155 7.775 0.380 RESID 55 (K): N 121.902 121.902 116.560 5.342 RESID 55 (K): HA 4.247 4.247 3.860 0.387 RESID 55 (K): C 178.095 178.095 177.064 1.031 RESID 55 (K): CA 58.631 58.631 56.901 1.730 RESID 55 (K): CB 30.548 30.548 29.532 1.016 RESID 55 (K): H 6.992 6.992 7.432 -0.440 RESID 56 (G): N 103.464 103.464 107.137 -3.673 RESID 56 (G): C 174.871 174.871 173.548 1.323 RESID 56 (G): CA 47.054 47.054 45.912 1.142 RESID 56 (G): H 7.814 7.814 8.422 -0.608 RESID 57 (I): N 111.554 111.554 114.509 -2.955 RESID 57 (I): HA 4.463 4.463 4.489 -0.026 RESID 57 (I): C 174.390 174.390 173.505 0.885 RESID 57 (I): CA 58.054 58.054 59.019 -0.965 RESID 57 (I): CB 41.305 41.305 40.631 0.674 RESID 57 (I): H 6.520 6.520 7.157 -0.637 RESID 58 (T): N 116.798 116.798 116.100 0.698 RESID 58 (T): HA 4.123 4.123 4.274 -0.151 RESID 58 (T): C 175.074 175.074 173.999 1.075 RESID 58 (T): CA 62.197 62.197 60.991 1.206 RESID 58 (T): CB 70.074 70.074 70.023 0.051 RESID 58 (T): H 8.234 8.234 8.092 0.142 RESID 59 (W): N 129.587 129.587 126.941 2.646 RESID 59 (W): HA 4.654 4.654 4.422 0.232 RESID 59 (W): C 174.014 174.014 175.564 -1.550 RESID 59 (W): CA 57.586 57.586 56.366 1.220 RESID 59 (W): CB 30.013 30.013 28.617 1.395 RESID 59 (W): H 8.719 8.719 7.870 0.849 RESID 60 (K): N 120.541 120.541 122.378 -1.837 RESID 60 (K): HA 4.267 4.267 4.730 -0.463 RESID 60 (K): C 174.984 174.984 176.834 -1.850 RESID 60 (K): CA 55.062 55.062 54.963 0.099 RESID 60 (K): CB 34.414 34.414 35.590 -1.176 RESID 60 (K): H 7.963 7.963 8.834 -0.871 RESID 61 (E): N 123.394 123.394 121.453 1.941 RESID 61 (E): HA 3.605 3.605 4.372 -0.766 RESID 61 (E): C 178.295 178.295 178.223 0.072 RESID 61 (E): CA 63.716 63.716 60.175 3.541 RESID 61 (E): CB 28.912 28.912 29.806 -0.894 RESID 61 (E): H 10.495 10.495 8.996 1.499 RESID 62 (E): N 114.897 114.897 117.586 -2.689 RESID 62 (E): HA 3.923 3.923 4.154 -0.231 RESID 62 (E): C 179.891 179.891 178.961 0.930 RESID 62 (E): CA 61.030 61.030 59.949 1.081 RESID 62 (E): CB 29.784 29.784 29.367 0.417 RESID 62 (E): H 9.539 9.539 8.528 1.011 RESID 63 (T): N 108.917 108.917 112.105 -3.188 RESID 63 (T): HA 4.334 4.334 4.097 0.237 RESID 63 (T): C 177.676 177.676 176.146 1.530 RESID 63 (T): CA 63.270 63.270 64.984 -1.714 RESID 63 (T): CB 69.394 69.394 68.763 0.631 RESID 63 (T): H 7.020 7.020 8.239 -1.219 RESID 64 (L): N 122.453 122.453 121.095 1.358 RESID 64 (L): HA 3.795 3.795 4.017 -0.222 RESID 64 (L): C 178.677 178.677 178.769 -0.092 RESID 64 (L): CA 58.403 58.403 57.225 1.177 RESID 64 (L): CB 42.505 42.505 41.829 0.676 RESID 64 (L): H 8.486 8.486 7.467 1.019 RESID 65 (M): N 118.821 118.821 118.619 0.202 RESID 65 (M): HA 3.612 3.612 3.919 -0.307 RESID 65 (M): C 177.829 177.829 178.353 -0.524 RESID 65 (M): CA 58.337 58.337 59.763 -1.426 RESID 65 (M): CB 32.070 32.070 32.136 -0.066 RESID 65 (M): H 8.201 8.201 7.398 0.803 RESID 66 (E): N 118.013 118.013 117.168 0.845 RESID 66 (E): HA 4.329 4.329 4.153 0.176 RESID 66 (E): C 177.843 177.843 178.647 -0.804 RESID 66 (E): CA 58.500 58.500 58.666 -0.166 RESID 66 (E): CB 31.176 31.176 28.770 2.406 RESID 66 (E): H 6.614 6.614 7.776 -1.162 RESID 67 (Y): N 121.476 121.476 119.556 1.920 RESID 67 (Y): HA 3.958 3.958 4.347 -0.389 RESID 67 (Y): C 177.174 177.174 177.425 -0.251 RESID 67 (Y): CA 60.431 60.431 60.403 0.028 RESID 67 (Y): CB 40.597 40.597 38.793 1.804 RESID 67 (Y): H 8.055 8.055 7.123 0.932 RESID 68 (L): N 111.349 111.349 118.346 -6.997 RESID 68 (L): HA 2.573 2.573 3.975 -1.402 RESID 68 (L): C 176.974 176.974 178.281 -1.307 RESID 68 (L): CA 55.952 55.952 56.809 -0.857 RESID 68 (L): CB 29.589 29.589 41.955 -12.366 RESID 68 (L): H 8.057 8.057 8.450 -0.393 RESID 69 (E): N 119.386 119.386 116.483 2.903 RESID 69 (E): HA 3.823 3.823 4.523 -0.700 RESID 69 (E): C 176.671 176.671 176.413 0.258 RESID 69 (E): CA 58.972 58.972 56.865 2.107 RESID 69 (E): CB 29.991 29.991 30.251 -0.260 RESID 69 (E): H 6.780 6.780 7.953 -1.173 RESID 70 (N): N 105.939 105.939 116.680 -10.741 RESID 70 (N): HA 4.335 4.335 4.913 -0.578 RESID 70 (N): CA 52.079 52.079 51.938 0.141 RESID 70 (N): CB 38.200 38.200 39.062 -0.862 RESID 70 (N): H 6.648 6.648 7.179 -0.531 RESID 71 (P): HA 5.411 5.411 3.034 2.377 RESID 71 (P): C 178.905 178.905 177.953 0.952 RESID 71 (P): CA 68.134 68.134 64.459 3.675 RESID 71 (P): CB 34.099 34.099 31.574 2.525 RESID 72 (K): N 115.879 115.879 117.785 -1.906 RESID 72 (K): HA 5.203 5.203 4.106 1.097 RESID 72 (K): C 178.668 178.668 178.165 0.503 RESID 72 (K): CA 59.533 59.533 58.663 0.870 RESID 72 (K): CB 33.194 33.194 31.961 1.233 RESID 72 (K): H 9.396 9.396 8.079 1.317 RESID 73 (K): N 119.836 119.836 118.706 1.130 RESID 73 (K): HA 4.453 4.453 4.102 0.351 RESID 73 (K): C 179.369 179.369 178.748 0.621 RESID 73 (K): CA 58.516 58.516 58.645 -0.129 RESID 73 (K): CB 33.855 33.855 31.891 1.964 RESID 73 (K): H 7.781 7.781 7.869 -0.088 RESID 74 (Y): N 120.782 120.782 118.826 1.956 RESID 74 (Y): HA 4.732 4.732 4.344 0.388 RESID 74 (Y): C 176.660 176.660 176.090 0.570 RESID 74 (Y): CA 62.128 62.128 61.301 0.827 RESID 74 (Y): CB 40.920 40.920 39.780 1.140 RESID 74 (Y): H 8.096 8.096 7.807 0.289 RESID 75 (I): N 115.452 115.452 117.346 -1.894 RESID 75 (I): CA 60.018 60.018 58.885 1.133 RESID 75 (I): H 9.422 9.422 7.553 1.869 RESID 76 (P): HA 5.179 5.179 4.369 0.810 RESID 76 (P): C 179.422 179.422 177.566 1.856 RESID 76 (P): CA 64.964 64.964 64.261 0.703 RESID 76 (P): CB 31.841 31.841 31.913 -0.072 RESID 77 (G): N 111.897 111.897 113.136 -1.239 RESID 77 (G): C 176.491 176.491 175.106 1.385 RESID 77 (G): CA 45.161 45.161 44.740 0.421 RESID 77 (G): H 9.324 9.324 8.346 0.978 RESID 78 (T): N 115.453 115.453 117.869 -2.416 RESID 78 (T): HA 5.253 5.253 4.264 0.989 RESID 78 (T): C 173.519 173.519 174.502 -0.983 RESID 78 (T): CA 62.269 62.269 62.550 -0.281 RESID 78 (T): CB 71.000 71.000 70.047 0.953 RESID 78 (T): H 8.977 8.977 7.920 1.057 RESID 79 (K): N 124.047 124.047 128.927 -4.880 RESID 79 (K): HA 4.906 4.906 4.479 0.427 RESID 79 (K): C 175.167 175.167 175.061 0.106 RESID 79 (K): CA 55.692 55.692 55.492 0.200 RESID 79 (K): CB 32.367 32.367 31.740 0.627 RESID 79 (K): H 8.233 8.233 8.826 -0.593 RESID 80 (M): N 123.146 123.146 123.485 -0.339 RESID 80 (M): HA 2.801 2.801 4.722 -1.921 RESID 80 (M): C 175.469 175.469 173.339 2.130 RESID 80 (M): CA 64.697 64.697 55.861 8.836 RESID 80 (M): CB 33.818 33.818 34.376 -0.558 RESID 80 (M): H 9.208 9.208 7.946 1.262 RESID 81 (I): N 135.607 135.607 127.800 7.807 RESID 81 (I): HA 5.050 5.050 4.411 0.639 RESID 81 (I): C 175.576 175.576 174.712 0.864 RESID 81 (I): CA 61.361 61.361 61.662 -0.301 RESID 81 (I): CB 35.892 35.892 37.575 -1.683 RESID 81 (I): H 8.516 8.516 8.519 -0.003 RESID 82 (F): N 126.603 126.603 127.283 -0.680 RESID 82 (F): HA 3.520 3.520 4.872 -1.352 RESID 82 (F): CA 59.849 59.849 57.847 2.002 RESID 82 (F): CB 44.420 44.420 39.958 4.462 RESID 82 (F): H 8.928 8.928 8.397 0.531 RESID 83 (A): CB 40.141 40.141 20.232 19.909 RESID 84 (G): N 100.443 100.443 109.391 -8.948 RESID 84 (G): C 172.206 172.206 174.221 -2.015 RESID 84 (G): CA 43.506 43.506 44.405 -0.899 RESID 84 (G): H 4.719 4.719 8.206 -3.486 RESID 85 (I): N 121.145 121.145 119.497 1.648 RESID 85 (I): HA 3.841 3.841 4.058 -0.217 RESID 85 (I): C 175.135 175.135 176.007 -0.872 RESID 85 (I): CA 59.341 59.341 61.606 -2.265 RESID 85 (I): CB 39.221 39.221 39.644 -0.423 RESID 85 (I): H 7.972 7.972 8.378 -0.406 RESID 86 (K): N 127.686 127.686 123.831 3.855 RESID 86 (K): HA 3.935 3.935 4.465 -0.530 RESID 86 (K): C 178.878 178.878 177.111 1.767 RESID 86 (K): CA 58.742 58.742 57.151 1.591 RESID 86 (K): CB 32.805 32.805 33.866 -1.061 RESID 86 (K): H 8.407 8.407 8.465 -0.058 RESID 87 (K): N 120.624 120.624 120.732 -0.108 RESID 87 (K): HA 4.125 4.125 4.501 -0.376 RESID 87 (K): CA 57.666 57.666 55.494 2.172 RESID 87 (K): H 8.192 8.192 8.301 -0.109 RESID 88 (K): N 129.496 129.496 123.595 5.901 RESID 88 (K): HA 3.470 3.470 4.038 -0.568 RESID 88 (K): C 178.422 178.422 178.240 0.182 RESID 88 (K): CA 60.893 60.893 60.745 0.148 RESID 88 (K): CB 32.773 32.773 32.117 0.656 RESID 88 (K): H 8.953 8.953 8.925 0.028 RESID 89 (T): N 110.431 110.431 110.372 0.059 RESID 89 (T): HA 3.886 3.886 4.272 -0.386 RESID 89 (T): C 176.160 176.160 176.959 -0.799 RESID 89 (T): CA 65.219 65.219 64.976 0.243 RESID 89 (T): CB 68.202 68.202 68.373 -0.171 RESID 89 (T): H 8.168 8.168 8.266 -0.098 RESID 90 (E): N 119.164 119.164 122.422 -3.258 RESID 90 (E): HA 3.942 3.942 4.013 -0.071 RESID 90 (E): C 178.756 178.756 178.872 -0.116 RESID 90 (E): CA 58.680 58.680 60.184 -1.504 RESID 90 (E): CB 30.317 30.317 29.511 0.806 RESID 90 (E): H 6.051 6.051 8.461 -2.410 RESID 91 (R): N 117.465 117.465 117.021 0.444 RESID 91 (R): HA 3.179 3.179 4.125 -0.946 RESID 91 (R): C 177.637 177.637 178.419 -0.782 RESID 91 (R): CA 61.720 61.720 59.172 2.548 RESID 91 (R): CB 31.311 31.311 29.941 1.370 RESID 91 (R): H 7.096 7.096 7.507 -0.411 RESID 92 (E): N 118.048 118.048 121.020 -2.972 RESID 92 (E): HA 3.533 3.533 4.022 -0.489 RESID 92 (E): C 180.174 180.174 178.296 1.878 RESID 92 (E): CA 59.783 59.783 59.935 -0.152 RESID 92 (E): CB 29.837 29.837 29.625 0.212 RESID 92 (E): H 8.252 8.252 8.785 -0.533 RESID 93 (D): N 123.093 123.093 120.081 3.012 RESID 93 (D): HA 4.454 4.454 4.579 -0.125 RESID 93 (D): C 177.791 177.791 178.768 -0.977 RESID 93 (D): CA 58.371 58.371 57.220 1.151 RESID 93 (D): CB 39.567 39.567 40.445 -0.878 RESID 93 (D): H 8.177 8.177 8.411 -0.234 RESID 94 (L): N 121.052 121.052 121.426 -0.374 RESID 94 (L): HA 3.772 3.772 4.215 -0.443 RESID 94 (L): C 178.413 178.413 178.736 -0.323 RESID 94 (L): CA 58.472 58.472 57.793 0.679 RESID 94 (L): CB 41.515 41.515 41.996 -0.481 RESID 94 (L): H 7.942 7.942 7.827 0.115 RESID 95 (I): N 119.807 119.807 119.297 0.510 RESID 95 (I): HA 3.070 3.070 3.800 -0.730 RESID 95 (I): C 176.377 176.377 177.516 -1.139 RESID 95 (I): CA 66.087 66.087 65.556 0.531 RESID 95 (I): CB 37.798 37.798 37.648 0.150 RESID 95 (I): H 8.388 8.388 8.413 -0.025 RESID 96 (A): N 123.152 123.152 123.477 -0.325 RESID 96 (A): HA 3.891 3.891 3.902 -0.011 RESID 96 (A): C 180.944 180.944 179.028 1.916 RESID 96 (A): CA 55.411 55.411 55.203 0.208 RESID 96 (A): CB 17.600 17.600 18.045 -0.445 RESID 96 (A): H 7.768 7.768 8.246 -0.478 RESID 97 (Y): N 118.271 118.271 119.558 -1.287 RESID 97 (Y): HA 4.124 4.124 4.186 -0.062 RESID 97 (Y): C 176.502 176.502 177.324 -0.822 RESID 97 (Y): CA 62.043 62.043 61.044 0.999 RESID 97 (Y): CB 37.649 37.649 38.835 -1.186 RESID 97 (Y): H 7.909 7.909 7.865 0.044 RESID 98 (L): N 119.198 119.198 120.301 -1.103 RESID 98 (L): HA 3.317 3.317 3.587 -0.270 RESID 98 (L): C 179.347 179.347 179.126 0.221 RESID 98 (L): CA 57.975 57.975 58.396 -0.421 RESID 98 (L): CB 42.100 42.100 41.710 0.390 RESID 98 (L): H 8.706 8.706 8.538 0.168 RESID 99 (K): N 124.160 124.160 118.964 5.196 RESID 99 (K): HA 2.469 2.469 3.442 -0.973 RESID 99 (K): C 177.135 177.135 178.793 -1.658 RESID 99 (K): CA 59.569 59.569 59.128 0.441 RESID 99 (K): CB 32.273 32.273 32.066 0.207 RESID 99 (K): H 8.801 8.801 8.154 0.647 RESID 100 (K): N 117.416 117.416 117.151 0.265 RESID 100 (K): HA 4.058 4.058 4.058 0.000 RESID 100 (K): C 178.925 178.925 178.262 0.663 RESID 100 (K): CA 58.206 58.206 58.300 -0.094 RESID 100 (K): CB 33.716 33.716 31.976 1.740 RESID 100 (K): H 6.728 6.728 7.409 -0.681 RESID 101 (A): N 119.942 119.942 121.997 -2.055 RESID 101 (A): HA 4.017 4.017 4.087 -0.070 RESID 101 (A): C 180.023 180.023 178.735 1.288 RESID 101 (A): CA 55.191 55.191 54.086 1.105 RESID 101 (A): CB 19.281 19.281 17.725 1.556 RESID 101 (A): H 8.600 8.600 7.923 0.677 RESID 102 (T): N 102.435 102.435 109.058 -6.623 RESID 102 (T): HA 4.580 4.580 4.353 0.227 RESID 102 (T): C 173.419 173.419 176.041 -2.622 RESID 102 (T): CA 62.434 62.434 63.756 -1.322 RESID 102 (T): CB 69.700 69.700 69.140 0.560 RESID 102 (T): H 7.874 7.874 8.045 -0.171 RESID 103 (N): N 119.206 119.206 118.145 1.061 RESID 103 (N): HA 4.922 4.922 4.715 0.207 RESID 103 (N): C 174.247 174.247 174.772 -0.525 RESID 103 (N): CA 53.053 53.053 54.110 -1.057 RESID 103 (N): CB 42.095 42.095 39.534 2.561 RESID 103 (N): H 7.110 7.110 7.978 -0.868 N HA C CA CB H RESID 3 (V): -0.916 -0.401 0.859 1.281 0.334 -0.107 RESID 4 (E): 0.411 -0.161 1.686 -1.286 0.802 -0.559 RESID 5 (K): 1.859 -0.262 1.845 1.275 1.107 -0.281 RESID 6 (G): -0.593 ----- -1.098 0.017 ----- -0.107 RESID 7 (K): 2.914 -0.354 0.020 0.910 0.385 0.498 RESID 8 (K): -2.529 -0.181 0.666 0.339 0.145 -0.429 RESID 9 (I): 1.119 -0.417 -1.124 0.327 0.047 -0.756 RESID 10 (F): -0.321 -0.952 1.906 2.104 0.266 0.785 RESID 11 (V): 4.314 0.529 1.251 1.579 1.209 0.549 RESID 12 (Q): 1.630 -0.099 1.358 2.197 0.765 0.200 RESID 13 (K): -6.761 -0.144 0.013 -1.072 1.273 0.686 RESID 14 (C): -1.451 -0.126 2.212 -3.968 9.619 0.582 RESID 15 (A): 0.411 2.332 -0.332 1.026 3.193 0.339 RESID 16 (Q): 1.200 0.791 0.888 0.820 0.444 1.473 RESID 17 (C): 0.199 0.989 2.847 0.966 9.220 1.814 RESID 18 (X): -9878.970 ----- -9820.970 -9921.340 ----- -9987.520 RESID 19 (T): 1.750 1.607 1.555 -1.470 2.513 1.687 RESID 20 (V): -5.851 1.259 ----- -1.428 3.684 0.428 RESID 21 (E): ----- -0.339 3.047 4.446 -0.819 1.776 RESID 22 (K): 1.251 0.106 1.001 0.829 -0.166 0.543 RESID 23 (G): 6.213 ----- 1.126 0.709 ----- 1.599 RESID 24 (G): -0.307 ----- 0.114 0.513 ----- 0.567 RESID 25 (K): -0.476 -0.438 5.164 1.331 -0.650 0.584 RESID 26 (H): 4.297 0.293 1.237 1.324 0.350 0.313 RESID 27 (K): 3.967 0.188 ----- -0.216 ----- -0.124 RESID 28 (T): ----- -1.037 -0.915 2.879 1.614 -0.957 RESID 29 (G): -5.463 ----- ----- -5.931 ----- -0.781 RESID 30 (P): ----- -0.797 2.625 -1.430 -2.974 ----- RESID 31 (N): 10.346 1.420 1.243 3.800 2.995 3.180 RESID 32 (L): 2.417 0.657 -0.920 1.498 4.601 1.071 RESID 33 (H): 0.165 ----- 1.825 4.839 ----- 0.724 RESID 34 (G): 2.101 ----- -0.428 0.459 ----- 0.199 RESID 35 (L): -3.124 -0.761 -0.031 0.574 2.378 -0.849 RESID 36 (F): -3.686 -0.708 1.234 0.631 0.439 0.267 RESID 37 (G): -0.341 ----- -0.149 0.596 ----- 0.356 RESID 38 (R): 2.465 0.308 0.196 0.527 1.954 -0.074 RESID 39 (K): 0.433 1.099 1.162 0.579 0.683 -0.024 RESID 40 (T): -2.323 -0.444 1.790 -1.452 -0.148 -0.258 RESID 41 (G): 0.201 ----- 1.170 1.064 ----- 0.455 RESID 42 (Q): -3.912 0.056 0.472 -0.405 -0.186 -0.670 RESID 43 (A): 0.933 0.251 ----- 1.042 0.185 0.079 RESID 45 (G): ----- ----- 0.158 1.528 ----- 0.926 RESID 46 (F): -3.077 -0.863 -1.974 -0.581 -0.124 -1.115 RESID 47 (T): 1.060 -0.375 -1.644 -0.654 -0.152 -0.275 RESID 48 (Y): -0.010 -0.466 2.184 -1.555 2.749 0.074 RESID 49 (T): 1.622 -0.379 1.166 1.247 0.207 1.134 RESID 50 (D): -0.461 -0.060 0.958 -0.978 -0.598 -0.145 RESID 51 (A): -0.147 0.037 1.183 0.973 0.744 -0.302 RESID 52 (N): 2.110 -0.051 1.554 0.207 1.738 0.870 RESID 53 (K): 1.505 -0.441 0.741 1.481 0.315 0.343 RESID 54 (N): -3.797 0.131 1.087 -0.485 0.631 0.380 RESID 55 (K): 5.342 0.387 1.031 1.730 1.016 -0.440 RESID 56 (G): -3.673 ----- 1.323 1.142 ----- -0.608 RESID 57 (I): -2.955 -0.026 0.885 -0.965 0.674 -0.637 RESID 58 (T): 0.698 -0.151 1.075 1.206 0.051 0.142 RESID 59 (W): 2.646 0.232 -1.550 1.220 1.395 0.849 RESID 60 (K): -1.837 -0.463 -1.850 0.099 -1.176 -0.871 RESID 61 (E): 1.941 -0.766 0.072 3.541 -0.894 1.499 RESID 62 (E): -2.689 -0.231 0.930 1.081 0.417 1.011 RESID 63 (T): -3.188 0.237 1.530 -1.714 0.631 -1.219 RESID 64 (L): 1.358 -0.222 -0.092 1.177 0.676 1.019 RESID 65 (M): 0.202 -0.307 -0.524 -1.426 -0.066 0.803 RESID 66 (E): 0.845 0.176 -0.804 -0.166 2.406 -1.162 RESID 67 (Y): 1.920 -0.389 -0.251 0.028 1.804 0.932 RESID 68 (L): -6.997 -1.402 -1.307 -0.857 -12.366 -0.393 RESID 69 (E): 2.903 -0.700 0.258 2.107 -0.260 -1.173 RESID 70 (N): -10.741 -0.578 ----- 0.141 -0.862 -0.531 RESID 71 (P): ----- 2.377 0.952 3.675 2.525 ----- RESID 72 (K): -1.906 1.097 0.503 0.870 1.233 1.317 RESID 73 (K): 1.130 0.351 0.621 -0.129 1.964 -0.088 RESID 74 (Y): 1.956 0.388 0.570 0.827 1.140 0.289 RESID 75 (I): -1.894 ----- ----- 1.133 ----- 1.869 RESID 76 (P): ----- 0.810 1.856 0.703 -0.072 ----- RESID 77 (G): -1.239 ----- 1.385 0.421 ----- 0.978 RESID 78 (T): -2.416 0.989 -0.983 -0.281 0.953 1.057 RESID 79 (K): -4.880 0.427 0.106 0.200 0.627 -0.593 RESID 80 (M): -0.339 -1.921 2.130 8.836 -0.558 1.262 RESID 81 (I): 7.807 0.639 0.864 -0.301 -1.683 -0.003 RESID 82 (F): -0.680 -1.352 ----- 2.002 4.462 0.531 RESID 83 (A): ----- ----- ----- ----- 19.909 ----- RESID 84 (G): -8.948 ----- -2.015 -0.899 ----- -3.486 RESID 85 (I): 1.648 -0.217 -0.872 -2.265 -0.423 -0.406 RESID 86 (K): 3.855 -0.530 1.767 1.591 -1.061 -0.058 RESID 87 (K): -0.108 -0.376 ----- 2.172 ----- -0.109 RESID 88 (K): 5.901 -0.568 0.182 0.148 0.656 0.028 RESID 89 (T): 0.059 -0.386 -0.799 0.243 -0.171 -0.098 RESID 90 (E): -3.258 -0.071 -0.116 -1.504 0.806 -2.410 RESID 91 (R): 0.444 -0.946 -0.782 2.548 1.370 -0.411 RESID 92 (E): -2.972 -0.489 1.878 -0.152 0.212 -0.533 RESID 93 (D): 3.012 -0.125 -0.977 1.151 -0.878 -0.234 RESID 94 (L): -0.374 -0.443 -0.323 0.679 -0.481 0.115 RESID 95 (I): 0.510 -0.730 -1.139 0.531 0.150 -0.025 RESID 96 (A): -0.325 -0.011 1.916 0.208 -0.445 -0.478 RESID 97 (Y): -1.287 -0.062 -0.822 0.999 -1.186 0.044 RESID 98 (L): -1.103 -0.270 0.221 -0.421 0.390 0.168 RESID 99 (K): 5.196 -0.973 -1.658 0.441 0.207 0.647 RESID 100 (K): 0.265 0.000 0.663 -0.094 1.740 -0.681 RESID 101 (A): -2.055 -0.070 1.288 1.105 1.556 0.677 RESID 102 (T): -6.623 0.227 -2.622 -1.322 0.560 -0.171 RESID 103 (N): 1.061 0.207 -0.525 -1.057 2.561 -0.868 DATA CS_STAT_INFO N RMS: 1018.943 ppm Count: 94 Average Difference: 105.162 +/- 1018.936 ppm DATA CS_STAT_INFO HA RMS: 0.709 ppm Count: 108 Average Difference: 0.062 +/- 0.710 ppm DATA CS_STAT_INFO C RMS: 1023.908 ppm Count: 92 Average Difference: 106.255 +/- 1023.960 ppm DATA CS_STAT_INFO CA RMS: 992.136 ppm Count: 100 Average Difference: 98.685 +/- 992.189 ppm DATA CS_STAT_INFO CB RMS: 3.257 ppm Count: 85 Average Difference: -0.946 +/- 3.135 ppm DATA CS_STAT_INFO HN RMS: 1014.080 ppm Count: 97 Average Difference: 102.803 +/- 1014.096 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 119.933 5.394 RESID 2 (D): HA 4.746 4.746 4.973 -0.227 RESID 2 (D): C 176.061 176.061 175.524 0.537 RESID 2 (D): CA 53.144 53.144 53.663 -0.519 RESID 2 (D): CB 42.761 42.761 42.990 -0.230 RESID 2 (D): H 9.430 9.430 7.523 1.907 RESID 3 (V): N 124.442 124.442 124.719 -0.277 RESID 3 (V): HA 3.447 3.447 3.874 -0.427 RESID 3 (V): C 177.705 177.705 176.754 0.951 RESID 3 (V): CA 66.460 66.460 64.958 1.502 RESID 3 (V): CB 32.669 32.669 32.398 0.271 RESID 3 (V): H 8.549 8.549 8.642 -0.093 RESID 4 (E): N 120.767 120.767 120.403 0.364 RESID 4 (E): HA 4.008 4.008 4.186 -0.178 RESID 4 (E): C 180.435 180.435 178.746 1.689 RESID 4 (E): CA 59.058 59.058 60.235 -1.177 RESID 4 (E): CB 29.700 29.700 28.969 0.731 RESID 4 (E): H 8.068 8.068 8.581 -0.513 RESID 5 (K): N 121.422 121.422 119.714 1.708 RESID 5 (K): HA 3.856 3.856 4.122 -0.266 RESID 5 (K): C 180.659 180.659 178.796 1.863 RESID 5 (K): CA 59.831 59.831 58.621 1.210 RESID 5 (K): CB 33.106 33.106 32.027 1.079 RESID 5 (K): H 8.022 8.022 8.296 -0.274 RESID 6 (G): N 107.678 107.678 108.044 -0.366 RESID 6 (G): C 174.426 174.426 175.495 -1.069 RESID 6 (G): CA 46.997 46.997 46.977 0.020 RESID 6 (G): H 8.587 8.587 8.637 -0.050 RESID 7 (K): N 124.439 124.439 121.502 2.937 RESID 7 (K): HA 2.232 2.232 2.646 -0.414 RESID 7 (K): C 177.774 177.774 177.728 0.046 RESID 7 (K): CA 59.470 59.470 58.549 0.921 RESID 7 (K): CB 32.288 32.288 31.913 0.375 RESID 7 (K): H 7.978 7.978 7.422 0.556 RESID 8 (K): N 117.447 117.447 120.007 -2.560 RESID 8 (K): HA 3.850 3.850 4.037 -0.187 RESID 8 (K): C 179.607 179.607 178.926 0.681 RESID 8 (K): CA 59.706 59.706 59.389 0.317 RESID 8 (K): CB 32.498 32.498 32.337 0.161 RESID 8 (K): H 6.903 6.903 7.337 -0.434 RESID 9 (I): N 119.415 119.415 118.298 1.117 RESID 9 (I): HA 3.480 3.480 3.767 -0.287 RESID 9 (I): C 177.247 177.247 178.387 -1.140 RESID 9 (I): CA 64.988 64.988 64.647 0.341 RESID 9 (I): CB 37.682 37.682 37.607 0.075 RESID 9 (I): H 7.492 7.492 8.158 -0.666 RESID 10 (F): N 121.305 121.305 121.174 0.131 RESID 10 (F): HA 3.416 3.416 4.351 -0.935 RESID 10 (F): C 178.987 178.987 177.194 1.793 RESID 10 (F): CA 63.111 63.111 60.919 2.192 RESID 10 (F): CB 39.903 39.903 39.964 -0.061 RESID 10 (F): H 8.371 8.371 7.573 0.798 RESID 11 (V): N 121.877 121.877 116.502 5.375 RESID 11 (V): HA 3.818 3.818 3.303 0.515 RESID 11 (V): C 177.919 177.919 176.620 1.299 RESID 11 (V): CA 66.838 66.838 65.412 1.426 RESID 11 (V): CB 32.371 32.371 31.537 0.834 RESID 11 (V): H 8.840 8.840 8.269 0.571 RESID 12 (Q): N 117.713 117.713 116.143 1.570 RESID 12 (Q): HA 4.107 4.107 4.249 -0.142 RESID 12 (Q): C 178.518 178.518 177.194 1.324 RESID 12 (Q): CA 58.951 58.951 56.863 2.088 RESID 12 (Q): CB 29.917 29.917 29.316 0.602 RESID 12 (Q): H 7.801 7.801 7.609 0.192 RESID 13 (K): N 112.840 112.840 119.367 -6.527 RESID 13 (K): HA 4.286 4.286 4.474 -0.188 RESID 13 (K): C 176.952 176.952 176.943 0.009 RESID 13 (K): CA 56.950 56.950 58.268 -1.318 RESID 13 (K): CB 35.089 35.089 33.866 1.223 RESID 13 (K): H 8.435 8.435 7.740 0.695 RESID 14 (C): N 115.465 115.465 117.014 -1.549 RESID 14 (C): HA 4.420 4.420 4.539 -0.119 RESID 14 (C): C 178.611 178.611 176.322 2.289 RESID 14 (C): CA 55.043 55.043 59.000 -3.957 RESID 14 (C): CB 37.820 37.820 28.281 9.539 RESID 14 (C): H 8.059 8.059 7.479 0.580 RESID 15 (A): N 123.801 123.801 122.971 0.830 RESID 15 (A): HA 5.926 5.926 3.590 2.336 RESID 15 (A): C 178.892 178.892 179.847 -0.955 RESID 15 (A): CA 55.549 55.549 54.461 1.088 RESID 15 (A): CB 20.741 20.741 17.539 3.202 RESID 15 (A): H 8.081 8.081 7.729 0.352 RESID 16 (Q): N 117.766 117.766 116.858 0.908 RESID 16 (Q): HA 4.677 4.677 3.928 0.749 RESID 16 (Q): C 178.004 178.004 176.154 1.850 RESID 16 (Q): CA 59.499 59.499 58.440 1.059 RESID 16 (Q): CB 29.153 29.153 28.736 0.417 RESID 16 (Q): H 9.882 9.882 8.463 1.419 RESID 17 (C): N 114.749 114.749 115.512 -0.763 RESID 17 (C): HA 5.968 5.968 4.918 1.050 RESID 17 (C): C 175.926 175.926 173.169 2.757 RESID 17 (C): CA 58.348 58.348 56.944 1.405 RESID 17 (C): CB 36.453 36.453 26.686 9.767 RESID 17 (C): H 9.567 9.567 7.601 1.966 RESID 18 (X): N 119.043 119.043 9998.380 -9879.340 RESID 18 (X): C 177.337 177.337 9998.740 -9821.400 RESID 18 (X): CA 77.285 77.285 9998.730 -9921.450 RESID 18 (X): H 10.857 10.857 9998.160 -9987.300 RESID 19 (T): N 114.199 114.199 112.506 1.693 RESID 19 (T): HA 6.203 6.203 4.660 1.543 RESID 19 (T): C 176.450 176.450 174.993 1.457 RESID 19 (T): CA 61.172 61.172 61.745 -0.573 RESID 19 (T): CB 73.084 73.084 71.163 1.921 RESID 19 (T): H 10.573 10.573 8.747 1.826 RESID 20 (V): N 112.153 112.153 116.820 -4.667 RESID 20 (V): HA 4.974 4.974 3.826 1.148 RESID 20 (V): CA 62.595 62.595 63.798 -1.203 RESID 20 (V): CB 33.146 33.146 29.853 3.293 RESID 20 (V): H 8.850 8.850 8.111 0.739 RESID 21 (E): HA 4.623 4.623 4.910 -0.287 RESID 21 (E): C 178.385 178.385 175.429 2.956 RESID 21 (E): CA 57.443 57.443 53.268 4.175 RESID 21 (E): CB 30.716 30.716 31.451 -0.736 RESID 21 (E): H 9.468 9.468 7.779 1.689 RESID 22 (K): N 127.291 127.291 126.266 1.025 RESID 22 (K): HA 3.362 3.362 3.295 0.067 RESID 22 (K): C 178.455 178.455 177.427 1.028 RESID 22 (K): CA 58.772 58.772 57.773 0.999 RESID 22 (K): CB 31.922 31.922 31.955 -0.033 RESID 22 (K): H 9.046 9.046 8.264 0.782 RESID 23 (G): N 118.212 118.212 112.970 5.242 RESID 23 (G): C 175.300 175.300 174.350 0.950 RESID 23 (G): CA 45.495 45.495 44.936 0.559 RESID 23 (G): H 9.382 9.382 7.527 1.855 RESID 24 (G): N 108.270 108.270 107.757 0.513 RESID 24 (G): C 173.098 173.098 173.145 -0.047 RESID 24 (G): CA 45.296 45.296 44.739 0.557 RESID 24 (G): H 8.248 8.248 7.791 0.457 RESID 25 (K): N 119.305 119.305 120.330 -1.025 RESID 25 (K): HA 4.226 4.226 4.406 -0.180 RESID 25 (K): C 179.741 179.741 174.925 4.816 RESID 25 (K): CA 56.405 56.405 54.713 1.692 RESID 25 (K): CB 34.069 34.069 34.130 -0.061 RESID 25 (K): H 8.771 8.771 8.168 0.603 RESID 26 (H): N 122.542 122.542 121.233 1.309 RESID 26 (H): HA 5.015 5.015 4.628 0.387 RESID 26 (H): C 176.472 176.472 175.062 1.410 RESID 26 (H): CA 56.321 56.321 55.628 0.693 RESID 26 (H): CB 31.291 31.291 30.520 0.771 RESID 26 (H): H 8.819 8.819 7.986 0.833 RESID 27 (K): N 126.438 126.438 125.160 1.278 RESID 27 (K): HA 4.640 4.640 4.533 0.107 RESID 27 (K): CA 55.438 55.438 56.225 -0.787 RESID 27 (K): H 8.140 8.140 8.203 -0.063 RESID 28 (T): HA 3.037 3.037 4.030 -0.993 RESID 28 (T): C 172.334 172.334 172.978 -0.644 RESID 28 (T): CA 66.405 66.405 63.283 3.122 RESID 28 (T): CB 69.165 69.165 68.045 1.120 RESID 28 (T): H 7.895 7.895 8.880 -0.985 RESID 29 (G): N 100.174 100.174 103.937 -3.763 RESID 29 (G): CA 37.770 37.770 43.691 -5.921 RESID 29 (G): H 6.934 6.934 7.526 -0.592 RESID 30 (P): HA 3.711 3.711 4.632 -0.921 RESID 30 (P): C 178.203 178.203 175.525 2.678 RESID 30 (P): CA 60.233 60.233 61.534 -1.301 RESID 30 (P): CB 29.826 29.826 33.078 -3.252 RESID 31 (N): N 127.641 127.641 119.186 8.455 RESID 31 (N): HA 5.911 5.911 4.533 1.378 RESID 31 (N): C 177.382 177.382 175.633 1.749 RESID 31 (N): CA 56.396 56.396 52.912 3.484 RESID 31 (N): CB 41.700 41.700 38.760 2.940 RESID 31 (N): H 11.549 11.549 8.364 3.185 RESID 32 (L): N 122.593 122.593 120.839 1.754 RESID 32 (L): HA 4.966 4.966 4.358 0.608 RESID 32 (L): C 175.707 175.707 176.501 -0.794 RESID 32 (L): CA 54.644 54.644 53.371 1.273 RESID 32 (L): CB 44.788 44.788 40.790 3.998 RESID 32 (L): H 9.534 9.534 8.394 1.140 RESID 33 (H): N 120.713 120.713 118.967 1.746 RESID 33 (H): C 178.262 178.262 176.548 1.714 RESID 33 (H): CA 61.802 61.802 56.708 5.094 RESID 33 (H): H 8.070 8.070 7.605 0.465 RESID 34 (G): N 115.406 115.406 113.653 1.753 RESID 34 (G): C 174.580 174.580 174.820 -0.240 RESID 34 (G): CA 46.358 46.358 45.910 0.448 RESID 34 (G): H 8.969 8.969 8.653 0.316 RESID 35 (L): N 117.613 117.613 120.778 -3.165 RESID 35 (L): HA 3.593 3.593 4.367 -0.774 RESID 35 (L): C 177.238 177.238 177.302 -0.064 RESID 35 (L): CA 58.403 58.403 57.957 0.446 RESID 35 (L): CB 44.635 44.635 42.261 2.374 RESID 35 (L): H 7.114 7.114 7.997 -0.883 RESID 36 (F): N 112.666 112.666 116.643 -3.977 RESID 36 (F): HA 3.751 3.751 4.552 -0.801 RESID 36 (F): C 177.954 177.954 176.654 1.300 RESID 36 (F): CA 60.461 60.461 59.743 0.718 RESID 36 (F): CB 37.505 37.505 37.135 0.370 RESID 36 (F): H 8.604 8.604 8.278 0.326 RESID 37 (G): N 111.885 111.885 112.228 -0.343 RESID 37 (G): C 173.567 173.567 173.989 -0.422 RESID 37 (G): CA 45.263 45.263 44.660 0.603 RESID 37 (G): H 9.282 9.282 8.728 0.554 RESID 38 (R): N 124.259 124.259 122.251 2.008 RESID 38 (R): HA 4.618 4.618 4.309 0.309 RESID 38 (R): C 175.127 175.127 175.365 -0.238 RESID 38 (R): CA 55.524 55.524 55.343 0.180 RESID 38 (R): CB 33.658 33.658 31.232 2.426 RESID 38 (R): H 8.166 8.166 8.257 -0.091 RESID 39 (K): N 121.624 121.624 121.826 -0.202 RESID 39 (K): HA 4.875 4.875 3.743 1.132 RESID 39 (K): C 177.594 177.594 176.587 1.007 RESID 39 (K): CA 55.876 55.876 55.358 0.518 RESID 39 (K): CB 33.873 33.873 33.198 0.675 RESID 39 (K): H 8.066 8.066 8.207 -0.141 RESID 40 (T): N 109.499 109.499 112.271 -2.772 RESID 40 (T): HA 4.139 4.139 4.203 -0.064 RESID 40 (T): C 176.908 176.908 174.948 1.960 RESID 40 (T): CA 61.858 61.858 62.928 -1.070 RESID 40 (T): CB 69.194 69.194 69.085 0.109 RESID 40 (T): H 7.543 7.543 7.738 -0.195 RESID 41 (G): N 109.984 109.984 109.220 0.764 RESID 41 (G): C 174.930 174.930 173.308 1.622 RESID 41 (G): CA 46.206 46.206 45.366 0.840 RESID 41 (G): H 9.139 9.139 8.718 0.421 RESID 42 (Q): N 113.478 113.478 117.186 -3.708 RESID 42 (Q): HA 4.401 4.401 4.342 0.059 RESID 42 (Q): C 175.969 175.969 175.023 0.946 RESID 42 (Q): CA 54.940 54.940 55.166 -0.226 RESID 42 (Q): CB 30.233 30.233 30.434 -0.201 RESID 42 (Q): H 7.683 7.683 8.174 -0.491 RESID 43 (A): N 125.988 125.988 125.412 0.576 RESID 43 (A): HA 4.756 4.756 4.678 0.078 RESID 43 (A): CA 51.910 51.910 50.911 0.999 RESID 43 (A): CB 19.032 19.032 18.787 0.245 RESID 43 (A): H 8.037 8.037 8.290 -0.253 RESID 45 (G): C 172.874 172.874 172.859 0.015 RESID 45 (G): CA 46.173 46.173 45.309 0.864 RESID 45 (G): H 8.898 8.898 8.302 0.596 RESID 46 (F): N 120.026 120.026 120.271 -0.245 RESID 46 (F): HA 3.640 3.640 4.726 -1.086 RESID 46 (F): C 173.430 173.430 174.112 -0.682 RESID 46 (F): CA 56.857 56.857 56.180 0.677 RESID 46 (F): CB 40.298 40.298 42.341 -2.043 RESID 46 (F): H 6.831 6.831 7.501 -0.670 RESID 47 (T): N 124.028 124.028 122.235 1.793 RESID 47 (T): HA 3.745 3.745 4.077 -0.332 RESID 47 (T): C 171.710 171.710 173.418 -1.708 RESID 47 (T): CA 61.398 61.398 61.755 -0.357 RESID 47 (T): CB 67.744 67.744 67.995 -0.251 RESID 47 (T): H 6.703 6.703 7.033 -0.330 RESID 48 (Y): N 127.004 127.004 126.281 0.723 RESID 48 (Y): HA 4.079 4.079 4.558 -0.479 RESID 48 (Y): C 178.877 178.877 176.876 2.001 RESID 48 (Y): CA 57.975 57.975 59.086 -1.111 RESID 48 (Y): CB 41.924 41.924 39.564 2.360 RESID 48 (Y): H 7.958 7.958 7.879 0.079 RESID 49 (T): N 112.939 112.939 111.250 1.689 RESID 49 (T): HA 4.134 4.134 4.481 -0.347 RESID 49 (T): C 176.431 176.431 175.664 0.767 RESID 49 (T): CA 62.520 62.520 60.833 1.687 RESID 49 (T): CB 71.711 71.711 71.608 0.103 RESID 49 (T): H 9.604 9.604 8.569 1.035 RESID 50 (D): N 123.168 123.168 124.361 -1.193 RESID 50 (D): HA 4.220 4.220 4.309 -0.089 RESID 50 (D): C 178.458 178.458 177.262 1.196 RESID 50 (D): CA 57.728 57.728 57.691 0.037 RESID 50 (D): CB 39.986 39.986 40.701 -0.715 RESID 50 (D): H 8.830 8.830 9.025 -0.195 RESID 51 (A): N 120.162 120.162 120.375 -0.213 RESID 51 (A): HA 4.155 4.155 4.073 0.082 RESID 51 (A): C 180.119 180.119 179.066 1.053 RESID 51 (A): CA 55.626 55.626 54.795 0.831 RESID 51 (A): CB 19.406 19.406 18.621 0.785 RESID 51 (A): H 8.043 8.043 8.377 -0.334 RESID 52 (N): N 117.588 117.588 115.549 2.039 RESID 52 (N): HA 4.661 4.661 4.698 -0.037 RESID 52 (N): C 179.386 179.386 177.956 1.430 RESID 52 (N): CA 55.377 55.377 55.020 0.357 RESID 52 (N): CB 40.692 40.692 38.656 2.037 RESID 52 (N): H 8.548 8.548 7.681 0.867 RESID 53 (K): N 121.697 121.697 120.498 1.199 RESID 53 (K): HA 3.723 3.723 4.105 -0.382 RESID 53 (K): C 177.884 177.884 177.393 0.491 RESID 53 (K): CA 59.869 59.869 57.947 1.922 RESID 53 (K): CB 32.737 32.737 32.414 0.323 RESID 53 (K): H 8.617 8.617 8.355 0.262 RESID 54 (N): N 113.128 113.128 115.163 -2.035 RESID 54 (N): HA 4.715 4.715 4.539 0.176 RESID 54 (N): C 176.487 176.487 175.255 1.232 RESID 54 (N): CA 53.587 53.587 54.308 -0.721 RESID 54 (N): CB 39.383 39.383 38.696 0.687 RESID 54 (N): H 8.155 8.155 7.738 0.417 RESID 55 (K): N 121.902 121.902 116.001 5.901 RESID 55 (K): HA 4.247 4.247 3.830 0.417 RESID 55 (K): C 178.095 178.095 175.765 2.330 RESID 55 (K): CA 58.631 58.631 57.051 1.580 RESID 55 (K): CB 30.548 30.548 29.493 1.055 RESID 55 (K): H 6.992 6.992 7.567 -0.575 RESID 56 (G): N 103.464 103.464 106.101 -2.637 RESID 56 (G): C 174.871 174.871 174.000 0.871 RESID 56 (G): CA 47.054 47.054 45.657 1.397 RESID 56 (G): H 7.814 7.814 8.222 -0.408 RESID 57 (I): N 111.554 111.554 114.997 -3.443 RESID 57 (I): HA 4.463 4.463 4.470 -0.007 RESID 57 (I): C 174.390 174.390 173.507 0.883 RESID 57 (I): CA 58.054 58.054 59.194 -1.140 RESID 57 (I): CB 41.305 41.305 40.669 0.636 RESID 57 (I): H 6.520 6.520 7.167 -0.647 RESID 58 (T): N 116.798 116.798 116.551 0.247 RESID 58 (T): HA 4.123 4.123 4.212 -0.089 RESID 58 (T): C 175.074 175.074 174.291 0.783 RESID 58 (T): CA 62.197 62.197 61.042 1.155 RESID 58 (T): CB 70.074 70.074 69.934 0.140 RESID 58 (T): H 8.234 8.234 8.183 0.051 RESID 59 (W): N 129.587 129.587 126.992 2.595 RESID 59 (W): HA 4.654 4.654 4.478 0.176 RESID 59 (W): C 174.014 174.014 175.754 -1.740 RESID 59 (W): CA 57.586 57.586 56.243 1.343 RESID 59 (W): CB 30.013 30.013 28.434 1.579 RESID 59 (W): H 8.719 8.719 7.868 0.851 RESID 60 (K): N 120.541 120.541 122.121 -1.580 RESID 60 (K): HA 4.267 4.267 4.711 -0.444 RESID 60 (K): C 174.984 174.984 177.114 -2.130 RESID 60 (K): CA 55.062 55.062 55.114 -0.052 RESID 60 (K): CB 34.414 34.414 35.305 -0.891 RESID 60 (K): H 7.963 7.963 8.910 -0.947 RESID 61 (E): N 123.394 123.394 121.402 1.992 RESID 61 (E): HA 3.605 3.605 4.375 -0.770 RESID 61 (E): C 178.295 178.295 178.444 -0.149 RESID 61 (E): CA 63.716 63.716 60.138 3.578 RESID 61 (E): CB 28.912 28.912 29.878 -0.966 RESID 61 (E): H 10.495 10.495 8.937 1.558 RESID 62 (E): N 114.897 114.897 117.493 -2.596 RESID 62 (E): HA 3.923 3.923 4.149 -0.226 RESID 62 (E): C 179.891 179.891 178.940 0.951 RESID 62 (E): CA 61.030 61.030 59.700 1.330 RESID 62 (E): CB 29.784 29.784 29.611 0.173 RESID 62 (E): H 9.539 9.539 8.467 1.072 RESID 63 (T): N 108.917 108.917 111.589 -2.672 RESID 63 (T): HA 4.334 4.334 4.282 0.052 RESID 63 (T): C 177.676 177.676 176.221 1.455 RESID 63 (T): CA 63.270 63.270 65.053 -1.783 RESID 63 (T): CB 69.394 69.394 68.753 0.641 RESID 63 (T): H 7.020 7.020 8.295 -1.275 RESID 64 (L): N 122.453 122.453 121.374 1.079 RESID 64 (L): HA 3.795 3.795 4.007 -0.212 RESID 64 (L): C 178.677 178.677 178.809 -0.132 RESID 64 (L): CA 58.403 58.403 57.483 0.920 RESID 64 (L): CB 42.505 42.505 41.789 0.716 RESID 64 (L): H 8.486 8.486 7.424 1.062 RESID 65 (M): N 118.821 118.821 118.284 0.537 RESID 65 (M): HA 3.612 3.612 3.868 -0.256 RESID 65 (M): C 177.829 177.829 178.393 -0.564 RESID 65 (M): CA 58.337 58.337 59.736 -1.399 RESID 65 (M): CB 32.070 32.070 32.132 -0.062 RESID 65 (M): H 8.201 8.201 7.376 0.825 RESID 66 (E): N 118.013 118.013 117.573 0.440 RESID 66 (E): HA 4.329 4.329 4.015 0.314 RESID 66 (E): C 177.843 177.843 178.701 -0.858 RESID 66 (E): CA 58.500 58.500 58.796 -0.296 RESID 66 (E): CB 31.176 31.176 29.116 2.060 RESID 66 (E): H 6.614 6.614 7.703 -1.089 RESID 67 (Y): N 121.476 121.476 118.888 2.588 RESID 67 (Y): HA 3.958 3.958 4.371 -0.413 RESID 67 (Y): C 177.174 177.174 176.487 0.687 RESID 67 (Y): CA 60.431 60.431 60.341 0.090 RESID 67 (Y): CB 40.597 40.597 38.872 1.725 RESID 67 (Y): H 8.055 8.055 7.075 0.980 RESID 68 (L): N 111.349 111.349 116.815 -5.466 RESID 68 (L): HA 2.573 2.573 4.024 -1.451 RESID 68 (L): C 176.974 176.974 177.907 -0.933 RESID 68 (L): CA 55.952 55.952 56.445 -0.493 RESID 68 (L): CB 29.589 29.589 42.457 -12.868 RESID 68 (L): H 8.057 8.057 8.136 -0.079 RESID 69 (E): N 119.386 119.386 115.303 4.083 RESID 69 (E): HA 3.823 3.823 4.478 -0.655 RESID 69 (E): C 176.671 176.671 176.110 0.561 RESID 69 (E): CA 58.972 58.972 56.501 2.471 RESID 69 (E): CB 29.991 29.991 30.508 -0.517 RESID 69 (E): H 6.780 6.780 7.826 -1.046 RESID 70 (N): N 105.939 105.939 116.467 -10.528 RESID 70 (N): HA 4.335 4.335 4.842 -0.507 RESID 70 (N): CA 52.079 52.079 52.257 -0.178 RESID 70 (N): CB 38.200 38.200 39.414 -1.214 RESID 70 (N): H 6.648 6.648 7.127 -0.479 RESID 71 (P): HA 5.411 5.411 3.149 2.262 RESID 71 (P): C 178.905 178.905 177.442 1.463 RESID 71 (P): CA 68.134 68.134 64.522 3.612 RESID 71 (P): CB 34.099 34.099 31.513 2.586 RESID 72 (K): N 115.879 115.879 118.752 -2.873 RESID 72 (K): HA 5.203 5.203 4.046 1.157 RESID 72 (K): C 178.668 178.668 178.056 0.612 RESID 72 (K): CA 59.533 59.533 59.213 0.320 RESID 72 (K): CB 33.194 33.194 31.913 1.281 RESID 72 (K): H 9.396 9.396 8.467 0.929 RESID 73 (K): N 119.836 119.836 117.833 2.003 RESID 73 (K): HA 4.453 4.453 4.107 0.346 RESID 73 (K): C 179.369 179.369 178.123 1.246 RESID 73 (K): CA 58.516 58.516 58.918 -0.402 RESID 73 (K): CB 33.855 33.855 32.254 1.601 RESID 73 (K): H 7.781 7.781 7.761 0.020 RESID 74 (Y): N 120.782 120.782 117.795 2.987 RESID 74 (Y): HA 4.732 4.732 4.398 0.334 RESID 74 (Y): C 176.660 176.660 176.082 0.578 RESID 74 (Y): CA 62.128 62.128 61.100 1.028 RESID 74 (Y): CB 40.920 40.920 40.198 0.722 RESID 74 (Y): H 8.096 8.096 7.680 0.416 RESID 75 (I): N 115.452 115.452 117.580 -2.128 RESID 75 (I): CA 60.018 60.018 58.816 1.202 RESID 75 (I): H 9.422 9.422 7.568 1.854 RESID 76 (P): HA 5.179 5.179 4.341 0.838 RESID 76 (P): C 179.422 179.422 177.343 2.079 RESID 76 (P): CA 64.964 64.964 65.123 -0.159 RESID 76 (P): CB 31.841 31.841 31.750 0.091 RESID 77 (G): N 111.897 111.897 111.464 0.433 RESID 77 (G): C 176.491 176.491 174.547 1.944 RESID 77 (G): CA 45.161 45.161 44.892 0.269 RESID 77 (G): H 9.324 9.324 8.470 0.854 RESID 78 (T): N 115.453 115.453 117.502 -2.049 RESID 78 (T): HA 5.253 5.253 4.301 0.952 RESID 78 (T): C 173.519 173.519 174.809 -1.290 RESID 78 (T): CA 62.269 62.269 62.976 -0.707 RESID 78 (T): CB 71.000 71.000 70.212 0.788 RESID 78 (T): H 8.977 8.977 7.843 1.134 RESID 79 (K): N 124.047 124.047 129.270 -5.223 RESID 79 (K): HA 4.906 4.906 4.399 0.507 RESID 79 (K): C 175.167 175.167 175.009 0.158 RESID 79 (K): CA 55.692 55.692 56.370 -0.678 RESID 79 (K): CB 32.367 32.367 31.667 0.700 RESID 79 (K): H 8.233 8.233 8.922 -0.689 RESID 80 (M): N 123.146 123.146 123.237 -0.091 RESID 80 (M): HA 2.801 2.801 4.676 -1.875 RESID 80 (M): C 175.469 175.469 173.773 1.696 RESID 80 (M): CA 64.697 64.697 55.562 9.135 RESID 80 (M): CB 33.818 33.818 34.516 -0.698 RESID 80 (M): H 9.208 9.208 7.925 1.283 RESID 81 (I): N 135.607 135.607 127.359 8.248 RESID 81 (I): HA 5.050 5.050 4.563 0.487 RESID 81 (I): C 175.576 175.576 174.810 0.766 RESID 81 (I): CA 61.361 61.361 60.977 0.384 RESID 81 (I): CB 35.892 35.892 36.854 -0.962 RESID 81 (I): H 8.516 8.516 8.554 -0.038 RESID 82 (F): N 126.603 126.603 126.783 -0.180 RESID 82 (F): HA 3.520 3.520 4.663 -1.143 RESID 82 (F): CA 59.849 59.849 57.050 2.799 RESID 82 (F): CB 44.420 44.420 42.402 2.018 RESID 82 (F): H 8.928 8.928 8.113 0.815 RESID 83 (A): CB 40.141 40.141 18.642 21.499 RESID 84 (G): N 100.443 100.443 110.562 -10.119 RESID 84 (G): C 172.206 172.206 173.567 -1.361 RESID 84 (G): CA 43.506 43.506 44.827 -1.321 RESID 84 (G): H 4.719 4.719 8.528 -3.809 RESID 85 (I): N 121.145 121.145 119.090 2.055 RESID 85 (I): HA 3.841 3.841 4.188 -0.347 RESID 85 (I): C 175.135 175.135 175.080 0.055 RESID 85 (I): CA 59.341 59.341 60.605 -1.264 RESID 85 (I): CB 39.221 39.221 41.422 -2.200 RESID 85 (I): H 7.972 7.972 7.686 0.286 RESID 86 (K): N 127.686 127.686 124.388 3.298 RESID 86 (K): HA 3.935 3.935 4.417 -0.482 RESID 86 (K): C 178.878 178.878 176.669 2.209 RESID 86 (K): CA 58.742 58.742 56.391 2.351 RESID 86 (K): CB 32.805 32.805 34.257 -1.452 RESID 86 (K): H 8.407 8.407 8.513 -0.106 RESID 87 (K): N 120.624 120.624 120.575 0.049 RESID 87 (K): HA 4.125 4.125 4.441 -0.316 RESID 87 (K): CA 57.666 57.666 55.756 1.910 RESID 87 (K): H 8.192 8.192 8.244 -0.052 RESID 88 (K): N 129.496 129.496 122.924 6.572 RESID 88 (K): HA 3.470 3.470 4.027 -0.557 RESID 88 (K): C 178.422 178.422 178.050 0.372 RESID 88 (K): CA 60.893 60.893 60.694 0.199 RESID 88 (K): CB 32.773 32.773 31.963 0.810 RESID 88 (K): H 8.953 8.953 8.913 0.040 RESID 89 (T): N 110.431 110.431 112.022 -1.591 RESID 89 (T): HA 3.886 3.886 4.124 -0.238 RESID 89 (T): C 176.160 176.160 176.979 -0.819 RESID 89 (T): CA 65.219 65.219 65.462 -0.242 RESID 89 (T): CB 68.202 68.202 67.772 0.430 RESID 89 (T): H 8.168 8.168 8.286 -0.118 RESID 90 (E): N 119.164 119.164 121.939 -2.775 RESID 90 (E): HA 3.942 3.942 4.021 -0.079 RESID 90 (E): C 178.756 178.756 178.849 -0.093 RESID 90 (E): CA 58.680 58.680 60.452 -1.772 RESID 90 (E): CB 30.317 30.317 29.369 0.948 RESID 90 (E): H 6.051 6.051 8.675 -2.624 RESID 91 (R): N 117.465 117.465 117.024 0.441 RESID 91 (R): HA 3.179 3.179 4.115 -0.936 RESID 91 (R): C 177.637 177.637 178.486 -0.849 RESID 91 (R): CA 61.720 61.720 59.049 2.671 RESID 91 (R): CB 31.311 31.311 29.625 1.685 RESID 91 (R): H 7.096 7.096 7.651 -0.555 RESID 92 (E): N 118.048 118.048 121.167 -3.119 RESID 92 (E): HA 3.533 3.533 4.154 -0.621 RESID 92 (E): C 180.174 180.174 178.607 1.567 RESID 92 (E): CA 59.783 59.783 59.539 0.244 RESID 92 (E): CB 29.837 29.837 29.378 0.459 RESID 92 (E): H 8.252 8.252 8.695 -0.443 RESID 93 (D): N 123.093 123.093 120.243 2.850 RESID 93 (D): HA 4.454 4.454 4.563 -0.109 RESID 93 (D): C 177.791 177.791 178.706 -0.915 RESID 93 (D): CA 58.371 58.371 57.277 1.094 RESID 93 (D): CB 39.567 39.567 40.371 -0.804 RESID 93 (D): H 8.177 8.177 8.469 -0.292 RESID 94 (L): N 121.052 121.052 121.285 -0.233 RESID 94 (L): HA 3.772 3.772 4.203 -0.431 RESID 94 (L): C 178.413 178.413 178.696 -0.283 RESID 94 (L): CA 58.472 58.472 57.821 0.651 RESID 94 (L): CB 41.515 41.515 41.975 -0.460 RESID 94 (L): H 7.942 7.942 7.841 0.101 RESID 95 (I): N 119.807 119.807 119.211 0.596 RESID 95 (I): HA 3.070 3.070 3.808 -0.738 RESID 95 (I): C 176.377 176.377 177.570 -1.193 RESID 95 (I): CA 66.087 66.087 65.501 0.586 RESID 95 (I): CB 37.798 37.798 37.603 0.195 RESID 95 (I): H 8.388 8.388 8.406 -0.018 RESID 96 (A): N 123.152 123.152 123.484 -0.332 RESID 96 (A): HA 3.891 3.891 3.920 -0.029 RESID 96 (A): C 180.944 180.944 178.983 1.961 RESID 96 (A): CA 55.411 55.411 55.228 0.183 RESID 96 (A): CB 17.600 17.600 18.114 -0.514 RESID 96 (A): H 7.768 7.768 8.270 -0.502 RESID 97 (Y): N 118.271 118.271 119.652 -1.381 RESID 97 (Y): HA 4.124 4.124 4.178 -0.054 RESID 97 (Y): C 176.502 176.502 177.336 -0.834 RESID 97 (Y): CA 62.043 62.043 61.155 0.888 RESID 97 (Y): CB 37.649 37.649 38.848 -1.199 RESID 97 (Y): H 7.909 7.909 7.860 0.049 RESID 98 (L): N 119.198 119.198 120.209 -1.011 RESID 98 (L): HA 3.317 3.317 3.612 -0.295 RESID 98 (L): C 179.347 179.347 179.109 0.238 RESID 98 (L): CA 57.975 57.975 58.354 -0.379 RESID 98 (L): CB 42.100 42.100 41.734 0.366 RESID 98 (L): H 8.706 8.706 8.528 0.178 RESID 99 (K): N 124.160 124.160 118.800 5.360 RESID 99 (K): HA 2.469 2.469 3.316 -0.847 RESID 99 (K): C 177.135 177.135 178.685 -1.550 RESID 99 (K): CA 59.569 59.569 59.121 0.448 RESID 99 (K): CB 32.273 32.273 32.058 0.215 RESID 99 (K): H 8.801 8.801 8.190 0.611 RESID 100 (K): N 117.416 117.416 117.003 0.413 RESID 100 (K): HA 4.058 4.058 4.087 -0.029 RESID 100 (K): C 178.925 178.925 178.169 0.756 RESID 100 (K): CA 58.206 58.206 58.247 -0.041 RESID 100 (K): CB 33.716 33.716 32.191 1.525 RESID 100 (K): H 6.728 6.728 7.405 -0.677 RESID 101 (A): N 119.942 119.942 121.865 -1.923 RESID 101 (A): HA 4.017 4.017 4.138 -0.121 RESID 101 (A): C 180.023 180.023 178.960 1.063 RESID 101 (A): CA 55.191 55.191 54.244 0.947 RESID 101 (A): CB 19.281 19.281 17.815 1.466 RESID 101 (A): H 8.600 8.600 7.900 0.700 RESID 102 (T): N 102.435 102.435 110.057 -7.622 RESID 102 (T): HA 4.580 4.580 4.329 0.251 RESID 102 (T): C 173.419 173.419 175.543 -2.124 RESID 102 (T): CA 62.434 62.434 63.695 -1.261 RESID 102 (T): CB 69.700 69.700 68.958 0.742 RESID 102 (T): H 7.874 7.874 8.070 -0.196 RESID 103 (N): N 119.206 119.206 117.549 1.657 RESID 103 (N): HA 4.922 4.922 4.722 0.200 RESID 103 (N): C 174.247 174.247 174.419 -0.172 RESID 103 (N): CA 53.053 53.053 54.095 -1.042 RESID 103 (N): CB 42.095 42.095 39.822 2.273 RESID 103 (N): H 7.110 7.110 8.292 -1.182 N HA C CA CB H RESID 3 (V): -0.277 -0.427 0.951 1.502 0.271 -0.093 RESID 4 (E): 0.364 -0.178 1.689 -1.177 0.731 -0.513 RESID 5 (K): 1.708 -0.266 1.863 1.210 1.079 -0.274 RESID 6 (G): -0.366 ----- -1.069 0.020 ----- -0.050 RESID 7 (K): 2.937 -0.414 0.046 0.921 0.375 0.556 RESID 8 (K): -2.560 -0.187 0.681 0.317 0.161 -0.434 RESID 9 (I): 1.117 -0.287 -1.140 0.341 0.075 -0.666 RESID 10 (F): 0.131 -0.935 1.793 2.192 -0.061 0.798 RESID 11 (V): 5.375 0.515 1.299 1.426 0.834 0.571 RESID 12 (Q): 1.570 -0.142 1.324 2.088 0.602 0.192 RESID 13 (K): -6.527 -0.188 0.009 -1.318 1.223 0.695 RESID 14 (C): -1.549 -0.119 2.289 -3.957 9.539 0.580 RESID 15 (A): 0.830 2.336 -0.955 1.088 3.202 0.352 RESID 16 (Q): 0.908 0.749 1.850 1.059 0.417 1.419 RESID 17 (C): -0.763 1.050 2.757 1.405 9.767 1.966 RESID 18 (X): -9879.340 ----- -9821.400 -9921.450 ----- -9987.300 RESID 19 (T): 1.693 1.543 1.457 -0.573 1.921 1.826 RESID 20 (V): -4.667 1.148 ----- -1.203 3.293 0.739 RESID 21 (E): ----- -0.287 2.956 4.175 -0.736 1.689 RESID 22 (K): 1.025 0.067 1.028 0.999 -0.033 0.782 RESID 23 (G): 5.242 ----- 0.950 0.559 ----- 1.855 RESID 24 (G): 0.513 ----- -0.047 0.557 ----- 0.457 RESID 25 (K): -1.025 -0.180 4.816 1.692 -0.061 0.603 RESID 26 (H): 1.309 0.387 1.410 0.693 0.771 0.833 RESID 27 (K): 1.278 0.107 ----- -0.787 ----- -0.063 RESID 28 (T): ----- -0.993 -0.644 3.122 1.120 -0.985 RESID 29 (G): -3.763 ----- ----- -5.921 ----- -0.592 RESID 30 (P): ----- -0.921 2.678 -1.301 -3.252 ----- RESID 31 (N): 8.455 1.378 1.749 3.484 2.940 3.185 RESID 32 (L): 1.754 0.608 -0.794 1.273 3.998 1.140 RESID 33 (H): 1.746 ----- 1.714 5.094 ----- 0.465 RESID 34 (G): 1.753 ----- -0.240 0.448 ----- 0.316 RESID 35 (L): -3.165 -0.774 -0.064 0.446 2.374 -0.883 RESID 36 (F): -3.977 -0.801 1.300 0.718 0.370 0.326 RESID 37 (G): -0.343 ----- -0.422 0.603 ----- 0.554 RESID 38 (R): 2.008 0.309 -0.238 0.180 2.426 -0.091 RESID 39 (K): -0.202 1.132 1.007 0.518 0.675 -0.141 RESID 40 (T): -2.772 -0.064 1.960 -1.070 0.109 -0.195 RESID 41 (G): 0.764 ----- 1.622 0.840 ----- 0.421 RESID 42 (Q): -3.708 0.059 0.946 -0.226 -0.201 -0.491 RESID 43 (A): 0.576 0.078 ----- 0.999 0.245 -0.253 RESID 45 (G): ----- ----- 0.015 0.864 ----- 0.596 RESID 46 (F): -0.245 -1.086 -0.682 0.677 -2.043 -0.670 RESID 47 (T): 1.793 -0.332 -1.708 -0.357 -0.251 -0.330 RESID 48 (Y): 0.723 -0.479 2.001 -1.111 2.360 0.079 RESID 49 (T): 1.689 -0.347 0.767 1.687 0.103 1.035 RESID 50 (D): -1.193 -0.089 1.196 0.037 -0.715 -0.195 RESID 51 (A): -0.213 0.082 1.053 0.831 0.785 -0.334 RESID 52 (N): 2.039 -0.037 1.430 0.357 2.037 0.867 RESID 53 (K): 1.199 -0.382 0.491 1.922 0.323 0.262 RESID 54 (N): -2.035 0.176 1.232 -0.721 0.687 0.417 RESID 55 (K): 5.901 0.417 2.330 1.580 1.055 -0.575 RESID 56 (G): -2.637 ----- 0.871 1.397 ----- -0.408 RESID 57 (I): -3.443 -0.007 0.883 -1.140 0.636 -0.647 RESID 58 (T): 0.247 -0.089 0.783 1.155 0.140 0.051 RESID 59 (W): 2.595 0.176 -1.740 1.343 1.579 0.851 RESID 60 (K): -1.580 -0.444 -2.130 -0.052 -0.891 -0.947 RESID 61 (E): 1.992 -0.770 -0.149 3.578 -0.966 1.558 RESID 62 (E): -2.596 -0.226 0.951 1.330 0.173 1.072 RESID 63 (T): -2.672 0.052 1.455 -1.783 0.641 -1.275 RESID 64 (L): 1.079 -0.212 -0.132 0.920 0.716 1.062 RESID 65 (M): 0.537 -0.256 -0.564 -1.399 -0.062 0.825 RESID 66 (E): 0.440 0.314 -0.858 -0.296 2.060 -1.089 RESID 67 (Y): 2.588 -0.413 0.687 0.090 1.725 0.980 RESID 68 (L): -5.466 -1.451 -0.933 -0.493 -12.868 -0.079 RESID 69 (E): 4.083 -0.655 0.561 2.471 -0.517 -1.046 RESID 70 (N): -10.528 -0.507 ----- -0.178 -1.214 -0.479 RESID 71 (P): ----- 2.262 1.463 3.612 2.586 ----- RESID 72 (K): -2.873 1.157 0.612 0.320 1.281 0.929 RESID 73 (K): 2.003 0.346 1.246 -0.402 1.601 0.020 RESID 74 (Y): 2.987 0.334 0.578 1.028 0.722 0.416 RESID 75 (I): -2.128 ----- ----- 1.202 ----- 1.854 RESID 76 (P): ----- 0.838 2.079 -0.159 0.091 ----- RESID 77 (G): 0.433 ----- 1.944 0.269 ----- 0.854 RESID 78 (T): -2.049 0.952 -1.290 -0.707 0.788 1.134 RESID 79 (K): -5.223 0.507 0.158 -0.678 0.700 -0.689 RESID 80 (M): -0.091 -1.875 1.696 9.135 -0.698 1.283 RESID 81 (I): 8.248 0.487 0.766 0.384 -0.962 -0.038 RESID 82 (F): -0.180 -1.143 ----- 2.799 2.018 0.815 RESID 83 (A): ----- ----- ----- ----- 21.499 ----- RESID 84 (G): -10.119 ----- -1.361 -1.321 ----- -3.809 RESID 85 (I): 2.055 -0.347 0.055 -1.264 -2.200 0.286 RESID 86 (K): 3.298 -0.482 2.209 2.351 -1.452 -0.106 RESID 87 (K): 0.049 -0.316 ----- 1.910 ----- -0.052 RESID 88 (K): 6.572 -0.557 0.372 0.199 0.810 0.040 RESID 89 (T): -1.591 -0.238 -0.819 -0.242 0.430 -0.118 RESID 90 (E): -2.775 -0.079 -0.093 -1.772 0.948 -2.624 RESID 91 (R): 0.441 -0.936 -0.849 2.671 1.685 -0.555 RESID 92 (E): -3.119 -0.621 1.567 0.244 0.459 -0.443 RESID 93 (D): 2.850 -0.109 -0.915 1.094 -0.804 -0.292 RESID 94 (L): -0.233 -0.431 -0.283 0.651 -0.460 0.101 RESID 95 (I): 0.596 -0.738 -1.193 0.586 0.195 -0.018 RESID 96 (A): -0.332 -0.029 1.961 0.183 -0.514 -0.502 RESID 97 (Y): -1.381 -0.054 -0.834 0.888 -1.199 0.049 RESID 98 (L): -1.011 -0.295 0.238 -0.379 0.366 0.178 RESID 99 (K): 5.360 -0.847 -1.550 0.448 0.215 0.611 RESID 100 (K): 0.413 -0.029 0.756 -0.041 1.525 -0.677 RESID 101 (A): -1.923 -0.121 1.063 0.947 1.466 0.700 RESID 102 (T): -7.622 0.251 -2.124 -1.261 0.742 -0.196 RESID 103 (N): 1.657 0.200 -0.172 -1.042 2.273 -1.182 DATA CS_STAT_INFO N RMS: 1018.981 ppm Count: 94 Average Difference: 105.084 +/- 1018.983 ppm DATA CS_STAT_INFO HA RMS: 0.685 ppm Count: 108 Average Difference: 0.067 +/- 0.685 ppm DATA CS_STAT_INFO C RMS: 1023.953 ppm Count: 92 Average Difference: 106.187 +/- 1024.013 ppm DATA CS_STAT_INFO CA RMS: 992.146 ppm Count: 100 Average Difference: 98.652 +/- 992.203 ppm DATA CS_STAT_INFO CB RMS: 3.374 ppm Count: 85 Average Difference: -0.865 +/- 3.280 ppm DATA CS_STAT_INFO HN RMS: 1014.057 ppm Count: 97 Average Difference: 102.776 +/- 1014.076 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 123.185 2.142 RESID 2 (D): HA 4.746 4.746 4.935 -0.189 RESID 2 (D): C 176.061 176.061 176.429 -0.368 RESID 2 (D): CA 53.144 53.144 54.128 -0.984 RESID 2 (D): CB 42.761 42.761 40.347 2.413 RESID 2 (D): H 9.430 9.430 8.753 0.677 RESID 3 (V): N 124.442 124.442 123.574 0.868 RESID 3 (V): HA 3.447 3.447 3.782 -0.335 RESID 3 (V): C 177.705 177.705 176.556 1.149 RESID 3 (V): CA 66.460 66.460 65.101 1.359 RESID 3 (V): CB 32.669 32.669 32.390 0.279 RESID 3 (V): H 8.549 8.549 7.704 0.845 RESID 4 (E): N 120.767 120.767 118.875 1.892 RESID 4 (E): HA 4.008 4.008 4.099 -0.091 RESID 4 (E): C 180.435 180.435 178.264 2.171 RESID 4 (E): CA 59.058 59.058 59.702 -0.644 RESID 4 (E): CB 29.700 29.700 28.449 1.251 RESID 4 (E): H 8.068 8.068 8.755 -0.687 RESID 5 (K): N 121.422 121.422 120.086 1.336 RESID 5 (K): HA 3.856 3.856 4.161 -0.305 RESID 5 (K): C 180.659 180.659 178.880 1.779 RESID 5 (K): CA 59.831 59.831 58.412 1.419 RESID 5 (K): CB 33.106 33.106 31.968 1.137 RESID 5 (K): H 8.022 8.022 8.288 -0.266 RESID 6 (G): N 107.678 107.678 108.209 -0.531 RESID 6 (G): C 174.426 174.426 175.503 -1.077 RESID 6 (G): CA 46.997 46.997 46.964 0.034 RESID 6 (G): H 8.587 8.587 8.719 -0.132 RESID 7 (K): N 124.439 124.439 121.478 2.961 RESID 7 (K): HA 2.232 2.232 2.541 -0.309 RESID 7 (K): C 177.774 177.774 177.744 0.030 RESID 7 (K): CA 59.470 59.470 58.531 0.939 RESID 7 (K): CB 32.288 32.288 31.886 0.402 RESID 7 (K): H 7.978 7.978 7.408 0.570 RESID 8 (K): N 117.447 117.447 119.958 -2.511 RESID 8 (K): HA 3.850 3.850 4.036 -0.186 RESID 8 (K): C 179.607 179.607 178.975 0.632 RESID 8 (K): CA 59.706 59.706 59.347 0.359 RESID 8 (K): CB 32.498 32.498 32.325 0.173 RESID 8 (K): H 6.903 6.903 7.307 -0.404 RESID 9 (I): N 119.415 119.415 118.271 1.144 RESID 9 (I): HA 3.480 3.480 3.930 -0.450 RESID 9 (I): C 177.247 177.247 178.405 -1.158 RESID 9 (I): CA 64.988 64.988 64.743 0.245 RESID 9 (I): CB 37.682 37.682 37.640 0.042 RESID 9 (I): H 7.492 7.492 8.229 -0.737 RESID 10 (F): N 121.305 121.305 121.094 0.211 RESID 10 (F): HA 3.416 3.416 4.367 -0.951 RESID 10 (F): C 178.987 178.987 177.197 1.790 RESID 10 (F): CA 63.111 63.111 60.967 2.144 RESID 10 (F): CB 39.903 39.903 39.955 -0.052 RESID 10 (F): H 8.371 8.371 7.613 0.758 RESID 11 (V): N 121.877 121.877 116.331 5.546 RESID 11 (V): HA 3.818 3.818 3.343 0.475 RESID 11 (V): C 177.919 177.919 176.584 1.335 RESID 11 (V): CA 66.838 66.838 65.320 1.517 RESID 11 (V): CB 32.371 32.371 31.579 0.792 RESID 11 (V): H 8.840 8.840 8.240 0.600 RESID 12 (Q): N 117.713 117.713 115.731 1.982 RESID 12 (Q): HA 4.107 4.107 4.260 -0.153 RESID 12 (Q): C 178.518 178.518 177.271 1.247 RESID 12 (Q): CA 58.951 58.951 56.832 2.119 RESID 12 (Q): CB 29.917 29.917 29.648 0.269 RESID 12 (Q): H 7.801 7.801 7.550 0.251 RESID 13 (K): N 112.840 112.840 118.551 -5.711 RESID 13 (K): HA 4.286 4.286 4.521 -0.235 RESID 13 (K): C 176.952 176.952 177.429 -0.477 RESID 13 (K): CA 56.950 56.950 58.205 -1.254 RESID 13 (K): CB 35.089 35.089 34.138 0.951 RESID 13 (K): H 8.435 8.435 7.956 0.479 RESID 14 (C): N 115.465 115.465 117.120 -1.655 RESID 14 (C): HA 4.420 4.420 4.637 -0.217 RESID 14 (C): C 178.611 178.611 176.470 2.141 RESID 14 (C): CA 55.043 55.043 59.102 -4.059 RESID 14 (C): CB 37.820 37.820 28.028 9.792 RESID 14 (C): H 8.059 8.059 7.528 0.531 RESID 15 (A): N 123.801 123.801 123.454 0.347 RESID 15 (A): HA 5.926 5.926 3.531 2.395 RESID 15 (A): C 178.892 178.892 179.095 -0.203 RESID 15 (A): CA 55.549 55.549 54.658 0.891 RESID 15 (A): CB 20.741 20.741 17.539 3.202 RESID 15 (A): H 8.081 8.081 7.823 0.258 RESID 16 (Q): N 117.766 117.766 116.728 1.038 RESID 16 (Q): HA 4.677 4.677 3.847 0.830 RESID 16 (Q): C 178.004 178.004 176.596 1.408 RESID 16 (Q): CA 59.499 59.499 58.746 0.753 RESID 16 (Q): CB 29.153 29.153 28.733 0.420 RESID 16 (Q): H 9.882 9.882 8.416 1.466 RESID 17 (C): N 114.749 114.749 114.561 0.188 RESID 17 (C): HA 5.968 5.968 5.015 0.953 RESID 17 (C): C 175.926 175.926 173.347 2.579 RESID 17 (C): CA 58.348 58.348 56.604 1.744 RESID 17 (C): CB 36.453 36.453 26.907 9.546 RESID 17 (C): H 9.567 9.567 7.695 1.872 RESID 18 (X): N 119.043 119.043 9998.650 -9879.610 RESID 18 (X): C 177.337 177.337 9997.940 -9820.600 RESID 18 (X): CA 77.285 77.285 9998.810 -9921.520 RESID 18 (X): H 10.857 10.857 9998.230 -9987.370 RESID 19 (T): N 114.199 114.199 110.941 3.258 RESID 19 (T): HA 6.203 6.203 4.603 1.600 RESID 19 (T): C 176.450 176.450 174.656 1.794 RESID 19 (T): CA 61.172 61.172 62.087 -0.914 RESID 19 (T): CB 73.084 73.084 70.935 2.149 RESID 19 (T): H 10.573 10.573 8.784 1.789 RESID 20 (V): N 112.153 112.153 118.066 -5.913 RESID 20 (V): HA 4.974 4.974 3.725 1.249 RESID 20 (V): CA 62.595 62.595 64.147 -1.552 RESID 20 (V): CB 33.146 33.146 29.595 3.551 RESID 20 (V): H 8.850 8.850 8.396 0.454 RESID 21 (E): HA 4.623 4.623 4.820 -0.197 RESID 21 (E): C 178.385 178.385 175.715 2.670 RESID 21 (E): CA 57.443 57.443 53.474 3.969 RESID 21 (E): CB 30.716 30.716 32.257 -1.541 RESID 21 (E): H 9.468 9.468 7.851 1.617 RESID 22 (K): N 127.291 127.291 127.472 -0.181 RESID 22 (K): HA 3.362 3.362 3.374 -0.012 RESID 22 (K): C 178.455 178.455 177.527 0.928 RESID 22 (K): CA 58.772 58.772 57.535 1.237 RESID 22 (K): CB 31.922 31.922 32.300 -0.378 RESID 22 (K): H 9.046 9.046 8.027 1.019 RESID 23 (G): N 118.212 118.212 112.981 5.231 RESID 23 (G): C 175.300 175.300 174.469 0.831 RESID 23 (G): CA 45.495 45.495 45.048 0.447 RESID 23 (G): H 9.382 9.382 7.668 1.714 RESID 24 (G): N 108.270 108.270 107.880 0.390 RESID 24 (G): C 173.098 173.098 173.067 0.031 RESID 24 (G): CA 45.296 45.296 44.737 0.559 RESID 24 (G): H 8.248 8.248 8.181 0.067 RESID 25 (K): N 119.305 119.305 120.897 -1.592 RESID 25 (K): HA 4.226 4.226 4.365 -0.139 RESID 25 (K): C 179.741 179.741 174.792 4.949 RESID 25 (K): CA 56.405 56.405 54.500 1.905 RESID 25 (K): CB 34.069 34.069 34.469 -0.400 RESID 25 (K): H 8.771 8.771 8.099 0.672 RESID 26 (H): N 122.542 122.542 119.314 3.228 RESID 26 (H): HA 5.015 5.015 4.571 0.444 RESID 26 (H): C 176.472 176.472 174.321 2.151 RESID 26 (H): CA 56.321 56.321 55.785 0.536 RESID 26 (H): CB 31.291 31.291 29.544 1.747 RESID 26 (H): H 8.819 8.819 7.935 0.884 RESID 27 (K): N 126.438 126.438 126.854 -0.416 RESID 27 (K): HA 4.640 4.640 4.451 0.189 RESID 27 (K): CA 55.438 55.438 55.347 0.091 RESID 27 (K): H 8.140 8.140 8.121 0.019 RESID 28 (T): HA 3.037 3.037 4.083 -1.046 RESID 28 (T): C 172.334 172.334 173.095 -0.761 RESID 28 (T): CA 66.405 66.405 63.508 2.897 RESID 28 (T): CB 69.165 69.165 67.901 1.264 RESID 28 (T): H 7.895 7.895 9.049 -1.154 RESID 29 (G): N 100.174 100.174 104.362 -4.188 RESID 29 (G): CA 37.770 37.770 43.949 -6.179 RESID 29 (G): H 6.934 6.934 7.552 -0.618 RESID 30 (P): HA 3.711 3.711 4.613 -0.902 RESID 30 (P): C 178.203 178.203 175.608 2.595 RESID 30 (P): CA 60.233 60.233 61.646 -1.413 RESID 30 (P): CB 29.826 29.826 33.264 -3.438 RESID 31 (N): N 127.641 127.641 119.533 8.108 RESID 31 (N): HA 5.911 5.911 4.577 1.334 RESID 31 (N): C 177.382 177.382 176.321 1.061 RESID 31 (N): CA 56.396 56.396 52.793 3.603 RESID 31 (N): CB 41.700 41.700 38.569 3.131 RESID 31 (N): H 11.549 11.549 8.212 3.337 RESID 32 (L): N 122.593 122.593 121.243 1.350 RESID 32 (L): HA 4.966 4.966 4.337 0.629 RESID 32 (L): C 175.707 175.707 176.694 -0.987 RESID 32 (L): CA 54.644 54.644 53.425 1.219 RESID 32 (L): CB 44.788 44.788 39.944 4.845 RESID 32 (L): H 9.534 9.534 8.575 0.959 RESID 33 (H): N 120.713 120.713 120.437 0.276 RESID 33 (H): C 178.262 178.262 176.528 1.734 RESID 33 (H): CA 61.802 61.802 57.054 4.748 RESID 33 (H): H 8.070 8.070 7.365 0.705 RESID 34 (G): N 115.406 115.406 113.634 1.772 RESID 34 (G): C 174.580 174.580 174.837 -0.257 RESID 34 (G): CA 46.358 46.358 45.926 0.432 RESID 34 (G): H 8.969 8.969 8.539 0.430 RESID 35 (L): N 117.613 117.613 120.767 -3.154 RESID 35 (L): HA 3.593 3.593 4.376 -0.783 RESID 35 (L): C 177.238 177.238 177.350 -0.112 RESID 35 (L): CA 58.403 58.403 57.778 0.625 RESID 35 (L): CB 44.635 44.635 42.289 2.346 RESID 35 (L): H 7.114 7.114 7.875 -0.761 RESID 36 (F): N 112.666 112.666 116.304 -3.638 RESID 36 (F): HA 3.751 3.751 4.520 -0.769 RESID 36 (F): C 177.954 177.954 176.658 1.296 RESID 36 (F): CA 60.461 60.461 59.885 0.576 RESID 36 (F): CB 37.505 37.505 37.103 0.402 RESID 36 (F): H 8.604 8.604 8.280 0.324 RESID 37 (G): N 111.885 111.885 112.410 -0.525 RESID 37 (G): C 173.567 173.567 174.082 -0.515 RESID 37 (G): CA 45.263 45.263 44.663 0.600 RESID 37 (G): H 9.282 9.282 8.702 0.580 RESID 38 (R): N 124.259 124.259 122.179 2.080 RESID 38 (R): HA 4.618 4.618 4.254 0.364 RESID 38 (R): C 175.127 175.127 175.417 -0.290 RESID 38 (R): CA 55.524 55.524 55.823 -0.299 RESID 38 (R): CB 33.658 33.658 31.212 2.446 RESID 38 (R): H 8.166 8.166 8.232 -0.066 RESID 39 (K): N 121.624 121.624 120.781 0.843 RESID 39 (K): HA 4.875 4.875 3.991 0.884 RESID 39 (K): C 177.594 177.594 176.125 1.469 RESID 39 (K): CA 55.876 55.876 55.422 0.454 RESID 39 (K): CB 33.873 33.873 33.609 0.264 RESID 39 (K): H 8.066 8.066 7.949 0.117 RESID 40 (T): N 109.499 109.499 111.012 -1.513 RESID 40 (T): HA 4.139 4.139 4.370 -0.231 RESID 40 (T): C 176.908 176.908 175.149 1.759 RESID 40 (T): CA 61.858 61.858 62.921 -1.063 RESID 40 (T): CB 69.194 69.194 69.054 0.140 RESID 40 (T): H 7.543 7.543 7.647 -0.104 RESID 41 (G): N 109.984 109.984 112.382 -2.398 RESID 41 (G): C 174.930 174.930 174.377 0.553 RESID 41 (G): CA 46.206 46.206 45.112 1.094 RESID 41 (G): H 9.139 9.139 8.655 0.484 RESID 42 (Q): N 113.478 113.478 116.237 -2.759 RESID 42 (Q): HA 4.401 4.401 4.332 0.069 RESID 42 (Q): C 175.969 175.969 175.580 0.389 RESID 42 (Q): CA 54.940 54.940 55.464 -0.524 RESID 42 (Q): CB 30.233 30.233 30.377 -0.143 RESID 42 (Q): H 7.683 7.683 8.174 -0.491 RESID 43 (A): N 125.988 125.988 125.986 0.002 RESID 43 (A): HA 4.756 4.756 4.600 0.156 RESID 43 (A): CA 51.910 51.910 50.931 0.979 RESID 43 (A): CB 19.032 19.032 19.120 -0.088 RESID 43 (A): H 8.037 8.037 8.085 -0.048 RESID 45 (G): C 172.874 172.874 172.800 0.074 RESID 45 (G): CA 46.173 46.173 44.850 1.323 RESID 45 (G): H 8.898 8.898 8.045 0.853 RESID 46 (F): N 120.026 120.026 122.715 -2.689 RESID 46 (F): HA 3.640 3.640 4.375 -0.735 RESID 46 (F): C 173.430 173.430 175.596 -2.166 RESID 46 (F): CA 56.857 56.857 57.575 -0.718 RESID 46 (F): CB 40.298 40.298 40.251 0.047 RESID 46 (F): H 6.831 6.831 7.932 -1.101 RESID 47 (T): N 124.028 124.028 122.492 1.536 RESID 47 (T): HA 3.745 3.745 4.053 -0.308 RESID 47 (T): C 171.710 171.710 173.570 -1.860 RESID 47 (T): CA 61.398 61.398 62.371 -0.973 RESID 47 (T): CB 67.744 67.744 67.254 0.490 RESID 47 (T): H 6.703 6.703 6.926 -0.223 RESID 48 (Y): N 127.004 127.004 127.205 -0.201 RESID 48 (Y): HA 4.079 4.079 4.477 -0.398 RESID 48 (Y): C 178.877 178.877 176.324 2.553 RESID 48 (Y): CA 57.975 57.975 59.789 -1.814 RESID 48 (Y): CB 41.924 41.924 39.191 2.733 RESID 48 (Y): H 7.958 7.958 7.941 0.017 RESID 49 (T): N 112.939 112.939 111.098 1.841 RESID 49 (T): HA 4.134 4.134 4.515 -0.381 RESID 49 (T): C 176.431 176.431 175.343 1.088 RESID 49 (T): CA 62.520 62.520 61.108 1.412 RESID 49 (T): CB 71.711 71.711 71.501 0.210 RESID 49 (T): H 9.604 9.604 8.514 1.090 RESID 50 (D): N 123.168 123.168 124.816 -1.648 RESID 50 (D): HA 4.220 4.220 4.374 -0.154 RESID 50 (D): C 178.458 178.458 177.391 1.067 RESID 50 (D): CA 57.728 57.728 58.751 -1.023 RESID 50 (D): CB 39.986 39.986 40.566 -0.580 RESID 50 (D): H 8.830 8.830 8.961 -0.131 RESID 51 (A): N 120.162 120.162 120.484 -0.322 RESID 51 (A): HA 4.155 4.155 4.090 0.065 RESID 51 (A): C 180.119 180.119 178.946 1.173 RESID 51 (A): CA 55.626 55.626 54.665 0.961 RESID 51 (A): CB 19.406 19.406 18.621 0.785 RESID 51 (A): H 8.043 8.043 8.353 -0.310 RESID 52 (N): N 117.588 117.588 115.680 1.908 RESID 52 (N): HA 4.661 4.661 4.704 -0.043 RESID 52 (N): C 179.386 179.386 177.873 1.513 RESID 52 (N): CA 55.377 55.377 55.287 0.090 RESID 52 (N): CB 40.692 40.692 38.885 1.807 RESID 52 (N): H 8.548 8.548 7.659 0.889 RESID 53 (K): N 121.697 121.697 120.825 0.872 RESID 53 (K): HA 3.723 3.723 3.976 -0.253 RESID 53 (K): C 177.884 177.884 177.077 0.807 RESID 53 (K): CA 59.869 59.869 58.775 1.094 RESID 53 (K): CB 32.737 32.737 32.078 0.659 RESID 53 (K): H 8.617 8.617 8.458 0.159 RESID 54 (N): N 113.128 113.128 116.912 -3.784 RESID 54 (N): HA 4.715 4.715 4.446 0.269 RESID 54 (N): C 176.487 176.487 175.182 1.305 RESID 54 (N): CA 53.587 53.587 54.109 -0.522 RESID 54 (N): CB 39.383 39.383 38.505 0.878 RESID 54 (N): H 8.155 8.155 7.751 0.404 RESID 55 (K): N 121.902 121.902 115.365 6.537 RESID 55 (K): HA 4.247 4.247 3.901 0.346 RESID 55 (K): C 178.095 178.095 175.809 2.286 RESID 55 (K): CA 58.631 58.631 56.989 1.642 RESID 55 (K): CB 30.548 30.548 29.322 1.226 RESID 55 (K): H 6.992 6.992 7.535 -0.543 RESID 56 (G): N 103.464 103.464 107.242 -3.778 RESID 56 (G): C 174.871 174.871 174.033 0.838 RESID 56 (G): CA 47.054 47.054 45.834 1.220 RESID 56 (G): H 7.814 7.814 8.253 -0.439 RESID 57 (I): N 111.554 111.554 114.654 -3.100 RESID 57 (I): HA 4.463 4.463 4.500 -0.037 RESID 57 (I): C 174.390 174.390 173.863 0.527 RESID 57 (I): CA 58.054 58.054 58.452 -0.398 RESID 57 (I): CB 41.305 41.305 40.608 0.697 RESID 57 (I): H 6.520 6.520 7.221 -0.701 RESID 58 (T): N 116.798 116.798 114.897 1.901 RESID 58 (T): HA 4.123 4.123 4.267 -0.144 RESID 58 (T): C 175.074 175.074 173.927 1.147 RESID 58 (T): CA 62.197 62.197 61.654 0.542 RESID 58 (T): CB 70.074 70.074 70.316 -0.242 RESID 58 (T): H 8.234 8.234 8.121 0.113 RESID 59 (W): N 129.587 129.587 126.555 3.032 RESID 59 (W): HA 4.654 4.654 4.441 0.213 RESID 59 (W): C 174.014 174.014 175.722 -1.708 RESID 59 (W): CA 57.586 57.586 56.246 1.340 RESID 59 (W): CB 30.013 30.013 28.852 1.161 RESID 59 (W): H 8.719 8.719 8.367 0.352 RESID 60 (K): N 120.541 120.541 122.352 -1.811 RESID 60 (K): HA 4.267 4.267 4.738 -0.471 RESID 60 (K): C 174.984 174.984 176.870 -1.886 RESID 60 (K): CA 55.062 55.062 55.045 0.017 RESID 60 (K): CB 34.414 34.414 35.391 -0.977 RESID 60 (K): H 7.963 7.963 8.897 -0.934 RESID 61 (E): N 123.394 123.394 121.192 2.202 RESID 61 (E): HA 3.605 3.605 4.310 -0.705 RESID 61 (E): C 178.295 178.295 178.198 0.097 RESID 61 (E): CA 63.716 63.716 60.441 3.275 RESID 61 (E): CB 28.912 28.912 29.912 -1.000 RESID 61 (E): H 10.495 10.495 8.947 1.548 RESID 62 (E): N 114.897 114.897 117.179 -2.282 RESID 62 (E): HA 3.923 3.923 4.145 -0.222 RESID 62 (E): C 179.891 179.891 178.784 1.107 RESID 62 (E): CA 61.030 61.030 59.295 1.735 RESID 62 (E): CB 29.784 29.784 29.085 0.699 RESID 62 (E): H 9.539 9.539 8.459 1.080 RESID 63 (T): N 108.917 108.917 112.126 -3.209 RESID 63 (T): HA 4.334 4.334 4.061 0.273 RESID 63 (T): C 177.676 177.676 176.055 1.621 RESID 63 (T): CA 63.270 63.270 64.738 -1.468 RESID 63 (T): CB 69.394 69.394 68.680 0.714 RESID 63 (T): H 7.020 7.020 8.108 -1.088 RESID 64 (L): N 122.453 122.453 121.327 1.126 RESID 64 (L): HA 3.795 3.795 3.998 -0.203 RESID 64 (L): C 178.677 178.677 178.820 -0.143 RESID 64 (L): CA 58.403 58.403 57.447 0.956 RESID 64 (L): CB 42.505 42.505 41.816 0.688 RESID 64 (L): H 8.486 8.486 7.437 1.049 RESID 65 (M): N 118.821 118.821 118.482 0.339 RESID 65 (M): HA 3.612 3.612 3.887 -0.275 RESID 65 (M): C 177.829 177.829 178.324 -0.495 RESID 65 (M): CA 58.337 58.337 59.818 -1.480 RESID 65 (M): CB 32.070 32.070 31.998 0.071 RESID 65 (M): H 8.201 8.201 7.295 0.906 RESID 66 (E): N 118.013 118.013 117.885 0.128 RESID 66 (E): HA 4.329 4.329 3.954 0.375 RESID 66 (E): C 177.843 177.843 178.835 -0.992 RESID 66 (E): CA 58.500 58.500 59.184 -0.684 RESID 66 (E): CB 31.176 31.176 29.183 1.993 RESID 66 (E): H 6.614 6.614 7.656 -1.042 RESID 67 (Y): N 121.476 121.476 118.985 2.491 RESID 67 (Y): HA 3.958 3.958 4.244 -0.286 RESID 67 (Y): C 177.174 177.174 177.394 -0.220 RESID 67 (Y): CA 60.431 60.431 60.522 -0.091 RESID 67 (Y): CB 40.597 40.597 38.723 1.874 RESID 67 (Y): H 8.055 8.055 7.143 0.912 RESID 68 (L): N 111.349 111.349 117.933 -6.584 RESID 68 (L): HA 2.573 2.573 3.952 -1.379 RESID 68 (L): C 176.974 176.974 178.260 -1.286 RESID 68 (L): CA 55.952 55.952 56.783 -0.832 RESID 68 (L): CB 29.589 29.589 41.936 -12.347 RESID 68 (L): H 8.057 8.057 8.405 -0.348 RESID 69 (E): N 119.386 119.386 116.313 3.073 RESID 69 (E): HA 3.823 3.823 4.485 -0.662 RESID 69 (E): C 176.671 176.671 176.465 0.206 RESID 69 (E): CA 58.972 58.972 56.807 2.164 RESID 69 (E): CB 29.991 29.991 30.190 -0.199 RESID 69 (E): H 6.780 6.780 8.219 -1.439 RESID 70 (N): N 105.939 105.939 116.012 -10.073 RESID 70 (N): HA 4.335 4.335 4.893 -0.558 RESID 70 (N): CA 52.079 52.079 52.029 0.050 RESID 70 (N): CB 38.200 38.200 39.150 -0.950 RESID 70 (N): H 6.648 6.648 7.191 -0.543 RESID 71 (P): HA 5.411 5.411 3.279 2.132 RESID 71 (P): C 178.905 178.905 177.921 0.984 RESID 71 (P): CA 68.134 68.134 64.817 3.317 RESID 71 (P): CB 34.099 34.099 31.488 2.611 RESID 72 (K): N 115.879 115.879 117.716 -1.837 RESID 72 (K): HA 5.203 5.203 4.098 1.105 RESID 72 (K): C 178.668 178.668 178.650 0.018 RESID 72 (K): CA 59.533 59.533 58.755 0.778 RESID 72 (K): CB 33.194 33.194 31.889 1.305 RESID 72 (K): H 9.396 9.396 8.270 1.126 RESID 73 (K): N 119.836 119.836 118.001 1.835 RESID 73 (K): HA 4.453 4.453 4.056 0.397 RESID 73 (K): C 179.369 179.369 178.669 0.700 RESID 73 (K): CA 58.516 58.516 58.896 -0.380 RESID 73 (K): CB 33.855 33.855 32.146 1.709 RESID 73 (K): H 7.781 7.781 7.969 -0.188 RESID 74 (Y): N 120.782 120.782 118.672 2.110 RESID 74 (Y): HA 4.732 4.732 4.400 0.332 RESID 74 (Y): C 176.660 176.660 176.783 -0.123 RESID 74 (Y): CA 62.128 62.128 60.941 1.187 RESID 74 (Y): CB 40.920 40.920 39.862 1.058 RESID 74 (Y): H 8.096 8.096 7.805 0.291 RESID 75 (I): N 115.452 115.452 116.627 -1.175 RESID 75 (I): CA 60.018 60.018 58.491 1.527 RESID 75 (I): H 9.422 9.422 7.814 1.608 RESID 76 (P): HA 5.179 5.179 4.326 0.853 RESID 76 (P): C 179.422 179.422 177.366 2.056 RESID 76 (P): CA 64.964 64.964 65.160 -0.196 RESID 76 (P): CB 31.841 31.841 31.730 0.111 RESID 77 (G): N 111.897 111.897 111.534 0.363 RESID 77 (G): C 176.491 176.491 174.798 1.693 RESID 77 (G): CA 45.161 45.161 44.919 0.242 RESID 77 (G): H 9.324 9.324 8.504 0.820 RESID 78 (T): N 115.453 115.453 117.498 -2.045 RESID 78 (T): HA 5.253 5.253 4.324 0.929 RESID 78 (T): C 173.519 173.519 174.157 -0.638 RESID 78 (T): CA 62.269 62.269 62.804 -0.535 RESID 78 (T): CB 71.000 71.000 69.911 1.089 RESID 78 (T): H 8.977 8.977 8.002 0.975 RESID 79 (K): N 124.047 124.047 127.716 -3.669 RESID 79 (K): HA 4.906 4.906 4.370 0.536 RESID 79 (K): C 175.167 175.167 175.176 -0.009 RESID 79 (K): CA 55.692 55.692 56.027 -0.335 RESID 79 (K): CB 32.367 32.367 31.123 1.244 RESID 79 (K): H 8.233 8.233 8.740 -0.507 RESID 80 (M): N 123.146 123.146 123.467 -0.321 RESID 80 (M): HA 2.801 2.801 4.541 -1.740 RESID 80 (M): C 175.469 175.469 173.797 1.672 RESID 80 (M): CA 64.697 64.697 55.538 9.159 RESID 80 (M): CB 33.818 33.818 33.713 0.105 RESID 80 (M): H 9.208 9.208 7.956 1.252 RESID 81 (I): N 135.607 135.607 126.631 8.976 RESID 81 (I): HA 5.050 5.050 4.403 0.647 RESID 81 (I): C 175.576 175.576 174.726 0.850 RESID 81 (I): CA 61.361 61.361 61.693 -0.332 RESID 81 (I): CB 35.892 35.892 38.393 -2.501 RESID 81 (I): H 8.516 8.516 8.377 0.139 RESID 82 (F): N 126.603 126.603 128.330 -1.727 RESID 82 (F): HA 3.520 3.520 4.681 -1.161 RESID 82 (F): CA 59.849 59.849 57.888 1.961 RESID 82 (F): CB 44.420 44.420 40.159 4.261 RESID 82 (F): H 8.928 8.928 8.575 0.353 RESID 83 (A): CB 40.141 40.141 19.373 20.768 RESID 84 (G): N 100.443 100.443 109.925 -9.482 RESID 84 (G): C 172.206 172.206 173.931 -1.725 RESID 84 (G): CA 43.506 43.506 44.084 -0.578 RESID 84 (G): H 4.719 4.719 8.240 -3.521 RESID 85 (I): N 121.145 121.145 118.709 2.436 RESID 85 (I): HA 3.841 3.841 4.136 -0.295 RESID 85 (I): C 175.135 175.135 176.255 -1.120 RESID 85 (I): CA 59.341 59.341 60.304 -0.963 RESID 85 (I): CB 39.221 39.221 38.534 0.687 RESID 85 (I): H 7.972 7.972 8.252 -0.280 RESID 86 (K): N 127.686 127.686 123.778 3.908 RESID 86 (K): HA 3.935 3.935 4.413 -0.478 RESID 86 (K): C 178.878 178.878 177.052 1.826 RESID 86 (K): CA 58.742 58.742 57.086 1.657 RESID 86 (K): CB 32.805 32.805 33.857 -1.052 RESID 86 (K): H 8.407 8.407 8.509 -0.102 RESID 87 (K): N 120.624 120.624 120.229 0.395 RESID 87 (K): HA 4.125 4.125 4.579 -0.454 RESID 87 (K): CA 57.666 57.666 55.157 2.509 RESID 87 (K): H 8.192 8.192 8.439 -0.247 RESID 88 (K): N 129.496 129.496 123.028 6.468 RESID 88 (K): HA 3.470 3.470 4.067 -0.597 RESID 88 (K): C 178.422 178.422 178.227 0.195 RESID 88 (K): CA 60.893 60.893 60.316 0.577 RESID 88 (K): CB 32.773 32.773 32.052 0.721 RESID 88 (K): H 8.953 8.953 9.064 -0.111 RESID 89 (T): N 110.431 110.431 111.458 -1.027 RESID 89 (T): HA 3.886 3.886 4.139 -0.253 RESID 89 (T): C 176.160 176.160 176.958 -0.798 RESID 89 (T): CA 65.219 65.219 65.477 -0.258 RESID 89 (T): CB 68.202 68.202 67.729 0.473 RESID 89 (T): H 8.168 8.168 8.266 -0.098 RESID 90 (E): N 119.164 119.164 122.331 -3.167 RESID 90 (E): HA 3.942 3.942 4.031 -0.089 RESID 90 (E): C 178.756 178.756 178.976 -0.220 RESID 90 (E): CA 58.680 58.680 60.185 -1.505 RESID 90 (E): CB 30.317 30.317 29.413 0.904 RESID 90 (E): H 6.051 6.051 8.535 -2.484 RESID 91 (R): N 117.465 117.465 117.318 0.147 RESID 91 (R): HA 3.179 3.179 4.111 -0.932 RESID 91 (R): C 177.637 177.637 178.455 -0.818 RESID 91 (R): CA 61.720 61.720 59.144 2.576 RESID 91 (R): CB 31.311 31.311 29.937 1.374 RESID 91 (R): H 7.096 7.096 7.595 -0.499 RESID 92 (E): N 118.048 118.048 120.980 -2.932 RESID 92 (E): HA 3.533 3.533 4.069 -0.536 RESID 92 (E): C 180.174 180.174 178.622 1.552 RESID 92 (E): CA 59.783 59.783 59.482 0.301 RESID 92 (E): CB 29.837 29.837 29.178 0.659 RESID 92 (E): H 8.252 8.252 8.706 -0.454 RESID 93 (D): N 123.093 123.093 119.876 3.217 RESID 93 (D): HA 4.454 4.454 4.467 -0.013 RESID 93 (D): C 177.791 177.791 178.672 -0.881 RESID 93 (D): CA 58.371 58.371 57.366 1.005 RESID 93 (D): CB 39.567 39.567 40.444 -0.877 RESID 93 (D): H 8.177 8.177 8.457 -0.280 RESID 94 (L): N 121.052 121.052 121.159 -0.107 RESID 94 (L): HA 3.772 3.772 4.242 -0.470 RESID 94 (L): C 178.413 178.413 178.606 -0.193 RESID 94 (L): CA 58.472 58.472 57.778 0.694 RESID 94 (L): CB 41.515 41.515 41.994 -0.479 RESID 94 (L): H 7.942 7.942 7.826 0.116 RESID 95 (I): N 119.807 119.807 119.547 0.260 RESID 95 (I): HA 3.070 3.070 3.830 -0.760 RESID 95 (I): C 176.377 176.377 177.510 -1.133 RESID 95 (I): CA 66.087 66.087 65.457 0.630 RESID 95 (I): CB 37.798 37.798 37.676 0.122 RESID 95 (I): H 8.388 8.388 8.379 0.009 RESID 96 (A): N 123.152 123.152 123.402 -0.250 RESID 96 (A): HA 3.891 3.891 3.919 -0.028 RESID 96 (A): C 180.944 180.944 179.036 1.908 RESID 96 (A): CA 55.411 55.411 55.255 0.156 RESID 96 (A): CB 17.600 17.600 18.168 -0.568 RESID 96 (A): H 7.768 7.768 8.341 -0.573 RESID 97 (Y): N 118.271 118.271 119.652 -1.381 RESID 97 (Y): HA 4.124 4.124 4.163 -0.039 RESID 97 (Y): C 176.502 176.502 177.310 -0.808 RESID 97 (Y): CA 62.043 62.043 61.096 0.947 RESID 97 (Y): CB 37.649 37.649 38.735 -1.086 RESID 97 (Y): H 7.909 7.909 7.882 0.027 RESID 98 (L): N 119.198 119.198 120.009 -0.811 RESID 98 (L): HA 3.317 3.317 3.574 -0.257 RESID 98 (L): C 179.347 179.347 179.122 0.225 RESID 98 (L): CA 57.975 57.975 58.306 -0.332 RESID 98 (L): CB 42.100 42.100 41.680 0.420 RESID 98 (L): H 8.706 8.706 8.425 0.281 RESID 99 (K): N 124.160 124.160 117.953 6.207 RESID 99 (K): HA 2.469 2.469 3.515 -1.046 RESID 99 (K): C 177.135 177.135 177.952 -0.817 RESID 99 (K): CA 59.569 59.569 58.928 0.641 RESID 99 (K): CB 32.273 32.273 32.150 0.123 RESID 99 (K): H 8.801 8.801 7.916 0.885 RESID 100 (K): N 117.416 117.416 116.417 0.999 RESID 100 (K): HA 4.058 4.058 4.180 -0.122 RESID 100 (K): C 178.925 178.925 178.015 0.910 RESID 100 (K): CA 58.206 58.206 57.935 0.271 RESID 100 (K): CB 33.716 33.716 32.797 0.919 RESID 100 (K): H 6.728 6.728 7.241 -0.513 RESID 101 (A): N 119.942 119.942 121.970 -2.028 RESID 101 (A): HA 4.017 4.017 4.096 -0.079 RESID 101 (A): C 180.023 180.023 178.449 1.574 RESID 101 (A): CA 55.191 55.191 54.658 0.533 RESID 101 (A): CB 19.281 19.281 18.026 1.255 RESID 101 (A): H 8.600 8.600 7.896 0.704 RESID 102 (T): N 102.435 102.435 109.380 -6.945 RESID 102 (T): HA 4.580 4.580 4.241 0.339 RESID 102 (T): C 173.419 173.419 175.795 -2.376 RESID 102 (T): CA 62.434 62.434 64.572 -2.138 RESID 102 (T): CB 69.700 69.700 68.774 0.926 RESID 102 (T): H 7.874 7.874 8.232 -0.358 RESID 103 (N): N 119.206 119.206 116.661 2.545 RESID 103 (N): HA 4.922 4.922 4.763 0.159 RESID 103 (N): C 174.247 174.247 175.421 -1.174 RESID 103 (N): CA 53.053 53.053 53.639 -0.586 RESID 103 (N): CB 42.095 42.095 39.298 2.797 RESID 103 (N): H 7.110 7.110 8.115 -1.005 N HA C CA CB H RESID 3 (V): 0.868 -0.335 1.149 1.359 0.279 0.845 RESID 4 (E): 1.892 -0.091 2.171 -0.644 1.251 -0.687 RESID 5 (K): 1.336 -0.305 1.779 1.419 1.137 -0.266 RESID 6 (G): -0.531 ----- -1.077 0.034 ----- -0.132 RESID 7 (K): 2.961 -0.309 0.030 0.939 0.402 0.570 RESID 8 (K): -2.511 -0.186 0.632 0.359 0.173 -0.404 RESID 9 (I): 1.144 -0.450 -1.158 0.245 0.042 -0.737 RESID 10 (F): 0.211 -0.951 1.790 2.144 -0.052 0.758 RESID 11 (V): 5.546 0.475 1.335 1.517 0.792 0.600 RESID 12 (Q): 1.982 -0.153 1.247 2.119 0.269 0.251 RESID 13 (K): -5.711 -0.235 -0.477 -1.254 0.951 0.479 RESID 14 (C): -1.655 -0.217 2.141 -4.059 9.792 0.531 RESID 15 (A): 0.347 2.395 -0.203 0.891 3.202 0.258 RESID 16 (Q): 1.038 0.830 1.408 0.753 0.420 1.466 RESID 17 (C): 0.188 0.953 2.579 1.744 9.546 1.872 RESID 18 (X): -9879.610 ----- -9820.600 -9921.520 ----- -9987.370 RESID 19 (T): 3.258 1.600 1.794 -0.914 2.149 1.789 RESID 20 (V): -5.913 1.249 ----- -1.552 3.551 0.454 RESID 21 (E): ----- -0.197 2.670 3.969 -1.541 1.617 RESID 22 (K): -0.181 -0.012 0.928 1.237 -0.378 1.019 RESID 23 (G): 5.231 ----- 0.831 0.447 ----- 1.714 RESID 24 (G): 0.390 ----- 0.031 0.559 ----- 0.067 RESID 25 (K): -1.592 -0.139 4.949 1.905 -0.400 0.672 RESID 26 (H): 3.228 0.444 2.151 0.536 1.747 0.884 RESID 27 (K): -0.416 0.189 ----- 0.091 ----- 0.019 RESID 28 (T): ----- -1.046 -0.761 2.897 1.264 -1.154 RESID 29 (G): -4.188 ----- ----- -6.179 ----- -0.618 RESID 30 (P): ----- -0.902 2.595 -1.413 -3.438 ----- RESID 31 (N): 8.108 1.334 1.061 3.603 3.131 3.337 RESID 32 (L): 1.350 0.629 -0.987 1.219 4.845 0.959 RESID 33 (H): 0.276 ----- 1.734 4.748 ----- 0.705 RESID 34 (G): 1.772 ----- -0.257 0.432 ----- 0.430 RESID 35 (L): -3.154 -0.783 -0.112 0.625 2.346 -0.761 RESID 36 (F): -3.638 -0.769 1.296 0.576 0.402 0.324 RESID 37 (G): -0.525 ----- -0.515 0.600 ----- 0.580 RESID 38 (R): 2.080 0.364 -0.290 -0.299 2.446 -0.066 RESID 39 (K): 0.843 0.884 1.469 0.454 0.264 0.117 RESID 40 (T): -1.513 -0.231 1.759 -1.063 0.140 -0.104 RESID 41 (G): -2.398 ----- 0.553 1.094 ----- 0.484 RESID 42 (Q): -2.759 0.069 0.389 -0.524 -0.143 -0.491 RESID 43 (A): 0.002 0.156 ----- 0.979 -0.088 -0.048 RESID 45 (G): ----- ----- 0.074 1.323 ----- 0.853 RESID 46 (F): -2.689 -0.735 -2.166 -0.718 0.047 -1.101 RESID 47 (T): 1.536 -0.308 -1.860 -0.973 0.490 -0.223 RESID 48 (Y): -0.201 -0.398 2.553 -1.814 2.733 0.017 RESID 49 (T): 1.841 -0.381 1.088 1.412 0.210 1.090 RESID 50 (D): -1.648 -0.154 1.067 -1.023 -0.580 -0.131 RESID 51 (A): -0.322 0.065 1.173 0.961 0.785 -0.310 RESID 52 (N): 1.908 -0.043 1.513 0.090 1.807 0.889 RESID 53 (K): 0.872 -0.253 0.807 1.094 0.659 0.159 RESID 54 (N): -3.784 0.269 1.305 -0.522 0.878 0.404 RESID 55 (K): 6.537 0.346 2.286 1.642 1.226 -0.543 RESID 56 (G): -3.778 ----- 0.838 1.220 ----- -0.439 RESID 57 (I): -3.100 -0.037 0.527 -0.398 0.697 -0.701 RESID 58 (T): 1.901 -0.144 1.147 0.542 -0.242 0.113 RESID 59 (W): 3.032 0.213 -1.708 1.340 1.161 0.352 RESID 60 (K): -1.811 -0.471 -1.886 0.017 -0.977 -0.934 RESID 61 (E): 2.202 -0.705 0.097 3.275 -1.000 1.548 RESID 62 (E): -2.282 -0.222 1.107 1.735 0.699 1.080 RESID 63 (T): -3.209 0.273 1.621 -1.468 0.714 -1.088 RESID 64 (L): 1.126 -0.203 -0.143 0.956 0.688 1.049 RESID 65 (M): 0.339 -0.275 -0.495 -1.480 0.071 0.906 RESID 66 (E): 0.128 0.375 -0.992 -0.684 1.993 -1.042 RESID 67 (Y): 2.491 -0.286 -0.220 -0.091 1.874 0.912 RESID 68 (L): -6.584 -1.379 -1.286 -0.832 -12.347 -0.348 RESID 69 (E): 3.073 -0.662 0.206 2.164 -0.199 -1.439 RESID 70 (N): -10.073 -0.558 ----- 0.050 -0.950 -0.543 RESID 71 (P): ----- 2.132 0.984 3.317 2.611 ----- RESID 72 (K): -1.837 1.105 0.018 0.778 1.305 1.126 RESID 73 (K): 1.835 0.397 0.700 -0.380 1.709 -0.188 RESID 74 (Y): 2.110 0.332 -0.123 1.187 1.058 0.291 RESID 75 (I): -1.175 ----- ----- 1.527 ----- 1.608 RESID 76 (P): ----- 0.853 2.056 -0.196 0.111 ----- RESID 77 (G): 0.363 ----- 1.693 0.242 ----- 0.820 RESID 78 (T): -2.045 0.929 -0.638 -0.535 1.089 0.975 RESID 79 (K): -3.669 0.536 -0.009 -0.335 1.244 -0.507 RESID 80 (M): -0.321 -1.740 1.672 9.159 0.105 1.252 RESID 81 (I): 8.976 0.647 0.850 -0.332 -2.501 0.139 RESID 82 (F): -1.727 -1.161 ----- 1.961 4.261 0.353 RESID 83 (A): ----- ----- ----- ----- 20.768 ----- RESID 84 (G): -9.482 ----- -1.725 -0.578 ----- -3.521 RESID 85 (I): 2.436 -0.295 -1.120 -0.963 0.687 -0.280 RESID 86 (K): 3.908 -0.478 1.826 1.657 -1.052 -0.102 RESID 87 (K): 0.395 -0.454 ----- 2.509 ----- -0.247 RESID 88 (K): 6.468 -0.597 0.195 0.577 0.721 -0.111 RESID 89 (T): -1.027 -0.253 -0.798 -0.258 0.473 -0.098 RESID 90 (E): -3.167 -0.089 -0.220 -1.505 0.904 -2.484 RESID 91 (R): 0.147 -0.932 -0.818 2.576 1.374 -0.499 RESID 92 (E): -2.932 -0.536 1.552 0.301 0.659 -0.454 RESID 93 (D): 3.217 -0.013 -0.881 1.005 -0.877 -0.280 RESID 94 (L): -0.107 -0.470 -0.193 0.694 -0.479 0.116 RESID 95 (I): 0.260 -0.760 -1.133 0.630 0.122 0.009 RESID 96 (A): -0.250 -0.028 1.908 0.156 -0.568 -0.573 RESID 97 (Y): -1.381 -0.039 -0.808 0.947 -1.086 0.027 RESID 98 (L): -0.811 -0.257 0.225 -0.332 0.420 0.281 RESID 99 (K): 6.207 -1.046 -0.817 0.641 0.123 0.885 RESID 100 (K): 0.999 -0.122 0.910 0.271 0.919 -0.513 RESID 101 (A): -2.028 -0.079 1.574 0.533 1.255 0.704 RESID 102 (T): -6.945 0.339 -2.376 -2.138 0.926 -0.358 RESID 103 (N): 2.545 0.159 -1.174 -0.586 2.797 -1.005 DATA CS_STAT_INFO N RMS: 1019.009 ppm Count: 94 Average Difference: 105.124 +/- 1019.007 ppm DATA CS_STAT_INFO HA RMS: 0.695 ppm Count: 108 Average Difference: 0.060 +/- 0.695 ppm DATA CS_STAT_INFO C RMS: 1023.870 ppm Count: 92 Average Difference: 106.265 +/- 1023.920 ppm DATA CS_STAT_INFO CA RMS: 992.154 ppm Count: 100 Average Difference: 98.706 +/- 992.205 ppm DATA CS_STAT_INFO CB RMS: 3.362 ppm Count: 85 Average Difference: -1.017 +/- 3.223 ppm DATA CS_STAT_INFO HN RMS: 1014.065 ppm Count: 97 Average Difference: 102.799 +/- 1014.081 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 120.812 4.515 RESID 2 (D): HA 4.746 4.746 5.089 -0.343 RESID 2 (D): C 176.061 176.061 175.570 0.491 RESID 2 (D): CA 53.144 53.144 53.715 -0.571 RESID 2 (D): CB 42.761 42.761 42.519 0.242 RESID 2 (D): H 9.430 9.430 7.918 1.512 RESID 3 (V): N 124.442 124.442 124.933 -0.491 RESID 3 (V): HA 3.447 3.447 3.806 -0.359 RESID 3 (V): C 177.705 177.705 177.139 0.566 RESID 3 (V): CA 66.460 66.460 65.555 0.906 RESID 3 (V): CB 32.669 32.669 32.505 0.164 RESID 3 (V): H 8.549 8.549 8.705 -0.156 RESID 4 (E): N 120.767 120.767 119.423 1.344 RESID 4 (E): HA 4.008 4.008 4.153 -0.145 RESID 4 (E): C 180.435 180.435 178.437 1.998 RESID 4 (E): CA 59.058 59.058 59.597 -0.539 RESID 4 (E): CB 29.700 29.700 28.437 1.263 RESID 4 (E): H 8.068 8.068 8.783 -0.715 RESID 5 (K): N 121.422 121.422 119.943 1.479 RESID 5 (K): HA 3.856 3.856 4.170 -0.314 RESID 5 (K): C 180.659 180.659 178.842 1.817 RESID 5 (K): CA 59.831 59.831 58.346 1.485 RESID 5 (K): CB 33.106 33.106 32.032 1.075 RESID 5 (K): H 8.022 8.022 8.298 -0.276 RESID 6 (G): N 107.678 107.678 108.152 -0.474 RESID 6 (G): C 174.426 174.426 175.533 -1.107 RESID 6 (G): CA 46.997 46.997 46.963 0.034 RESID 6 (G): H 8.587 8.587 8.711 -0.124 RESID 7 (K): N 124.439 124.439 121.516 2.923 RESID 7 (K): HA 2.232 2.232 2.631 -0.399 RESID 7 (K): C 177.774 177.774 177.759 0.015 RESID 7 (K): CA 59.470 59.470 58.562 0.908 RESID 7 (K): CB 32.288 32.288 31.898 0.390 RESID 7 (K): H 7.978 7.978 7.454 0.524 RESID 8 (K): N 117.447 117.447 119.962 -2.515 RESID 8 (K): HA 3.850 3.850 4.035 -0.184 RESID 8 (K): C 179.607 179.607 178.970 0.637 RESID 8 (K): CA 59.706 59.706 59.338 0.368 RESID 8 (K): CB 32.498 32.498 32.316 0.182 RESID 8 (K): H 6.903 6.903 7.324 -0.421 RESID 9 (I): N 119.415 119.415 118.263 1.152 RESID 9 (I): HA 3.480 3.480 3.937 -0.457 RESID 9 (I): C 177.247 177.247 178.402 -1.155 RESID 9 (I): CA 64.988 64.988 64.724 0.264 RESID 9 (I): CB 37.682 37.682 37.652 0.030 RESID 9 (I): H 7.492 7.492 8.152 -0.660 RESID 10 (F): N 121.305 121.305 121.122 0.183 RESID 10 (F): HA 3.416 3.416 4.385 -0.969 RESID 10 (F): C 178.987 178.987 177.187 1.800 RESID 10 (F): CA 63.111 63.111 60.912 2.199 RESID 10 (F): CB 39.903 39.903 39.905 -0.002 RESID 10 (F): H 8.371 8.371 7.618 0.753 RESID 11 (V): N 121.877 121.877 116.231 5.646 RESID 11 (V): HA 3.818 3.818 3.285 0.533 RESID 11 (V): C 177.919 177.919 176.583 1.336 RESID 11 (V): CA 66.838 66.838 65.275 1.563 RESID 11 (V): CB 32.371 32.371 31.571 0.800 RESID 11 (V): H 8.840 8.840 8.212 0.628 RESID 12 (Q): N 117.713 117.713 115.913 1.800 RESID 12 (Q): HA 4.107 4.107 4.262 -0.155 RESID 12 (Q): C 178.518 178.518 177.287 1.231 RESID 12 (Q): CA 58.951 58.951 56.878 2.073 RESID 12 (Q): CB 29.917 29.917 29.574 0.343 RESID 12 (Q): H 7.801 7.801 7.570 0.231 RESID 13 (K): N 112.840 112.840 118.286 -5.446 RESID 13 (K): HA 4.286 4.286 4.694 -0.408 RESID 13 (K): C 176.952 176.952 177.261 -0.309 RESID 13 (K): CA 56.950 56.950 58.457 -1.507 RESID 13 (K): CB 35.089 35.089 34.189 0.900 RESID 13 (K): H 8.435 8.435 7.905 0.530 RESID 14 (C): N 115.465 115.465 117.028 -1.563 RESID 14 (C): HA 4.420 4.420 4.598 -0.178 RESID 14 (C): C 178.611 178.611 176.466 2.145 RESID 14 (C): CA 55.043 55.043 59.062 -4.019 RESID 14 (C): CB 37.820 37.820 28.053 9.767 RESID 14 (C): H 8.059 8.059 7.544 0.515 RESID 15 (A): N 123.801 123.801 123.000 0.801 RESID 15 (A): HA 5.926 5.926 3.609 2.317 RESID 15 (A): C 178.892 178.892 179.843 -0.951 RESID 15 (A): CA 55.549 55.549 54.488 1.061 RESID 15 (A): CB 20.741 20.741 17.543 3.198 RESID 15 (A): H 8.081 8.081 7.758 0.323 RESID 16 (Q): N 117.766 117.766 116.992 0.774 RESID 16 (Q): HA 4.677 4.677 3.919 0.758 RESID 16 (Q): C 178.004 178.004 176.028 1.976 RESID 16 (Q): CA 59.499 59.499 58.380 1.119 RESID 16 (Q): CB 29.153 29.153 28.806 0.347 RESID 16 (Q): H 9.882 9.882 8.458 1.424 RESID 17 (C): N 114.749 114.749 115.321 -0.572 RESID 17 (C): HA 5.968 5.968 4.954 1.014 RESID 17 (C): C 175.926 175.926 173.349 2.577 RESID 17 (C): CA 58.348 58.348 56.859 1.489 RESID 17 (C): CB 36.453 36.453 26.677 9.776 RESID 17 (C): H 9.567 9.567 7.589 1.978 RESID 18 (X): N 119.043 119.043 9998.990 -9879.950 RESID 18 (X): C 177.337 177.337 9998.280 -9820.940 RESID 18 (X): CA 77.285 77.285 9998.720 -9921.430 RESID 18 (X): H 10.857 10.857 9998.130 -9987.270 RESID 19 (T): N 114.199 114.199 110.865 3.334 RESID 19 (T): HA 6.203 6.203 4.691 1.512 RESID 19 (T): C 176.450 176.450 175.194 1.256 RESID 19 (T): CA 61.172 61.172 61.843 -0.671 RESID 19 (T): CB 73.084 73.084 71.451 1.633 RESID 19 (T): H 10.573 10.573 8.718 1.855 RESID 20 (V): N 112.153 112.153 116.860 -4.707 RESID 20 (V): HA 4.974 4.974 3.772 1.202 RESID 20 (V): CA 62.595 62.595 63.835 -1.240 RESID 20 (V): CB 33.146 33.146 30.067 3.079 RESID 20 (V): H 8.850 8.850 8.284 0.566 RESID 21 (E): HA 4.623 4.623 4.868 -0.245 RESID 21 (E): C 178.385 178.385 175.532 2.853 RESID 21 (E): CA 57.443 57.443 52.995 4.448 RESID 21 (E): CB 30.716 30.716 32.109 -1.393 RESID 21 (E): H 9.468 9.468 7.868 1.600 RESID 22 (K): N 127.291 127.291 126.395 0.896 RESID 22 (K): HA 3.362 3.362 3.371 -0.009 RESID 22 (K): C 178.455 178.455 177.204 1.251 RESID 22 (K): CA 58.772 58.772 58.029 0.743 RESID 22 (K): CB 31.922 31.922 32.065 -0.142 RESID 22 (K): H 9.046 9.046 8.551 0.495 RESID 23 (G): N 118.212 118.212 112.514 5.698 RESID 23 (G): C 175.300 175.300 174.411 0.889 RESID 23 (G): CA 45.495 45.495 45.109 0.386 RESID 23 (G): H 9.382 9.382 7.347 2.035 RESID 24 (G): N 108.270 108.270 107.768 0.502 RESID 24 (G): C 173.098 173.098 173.146 -0.048 RESID 24 (G): CA 45.296 45.296 44.610 0.686 RESID 24 (G): H 8.248 8.248 7.914 0.334 RESID 25 (K): N 119.305 119.305 120.025 -0.720 RESID 25 (K): HA 4.226 4.226 4.537 -0.311 RESID 25 (K): C 179.741 179.741 174.930 4.811 RESID 25 (K): CA 56.405 56.405 54.365 2.040 RESID 25 (K): CB 34.069 34.069 34.377 -0.308 RESID 25 (K): H 8.771 8.771 8.085 0.686 RESID 26 (H): N 122.542 122.542 120.548 1.994 RESID 26 (H): HA 5.015 5.015 4.605 0.410 RESID 26 (H): C 176.472 176.472 174.808 1.664 RESID 26 (H): CA 56.321 56.321 56.024 0.297 RESID 26 (H): CB 31.291 31.291 30.385 0.906 RESID 26 (H): H 8.819 8.819 8.309 0.510 RESID 27 (K): N 126.438 126.438 125.915 0.523 RESID 27 (K): HA 4.640 4.640 4.567 0.073 RESID 27 (K): CA 55.438 55.438 56.044 -0.606 RESID 27 (K): H 8.140 8.140 8.147 -0.007 RESID 28 (T): HA 3.037 3.037 3.994 -0.957 RESID 28 (T): C 172.334 172.334 173.130 -0.796 RESID 28 (T): CA 66.405 66.405 63.183 3.222 RESID 28 (T): CB 69.165 69.165 68.246 0.919 RESID 28 (T): H 7.895 7.895 9.016 -1.121 RESID 29 (G): N 100.174 100.174 104.843 -4.669 RESID 29 (G): CA 37.770 37.770 43.949 -6.179 RESID 29 (G): H 6.934 6.934 7.794 -0.860 RESID 30 (P): HA 3.711 3.711 4.622 -0.911 RESID 30 (P): C 178.203 178.203 175.818 2.385 RESID 30 (P): CA 60.233 60.233 61.679 -1.446 RESID 30 (P): CB 29.826 29.826 33.212 -3.386 RESID 31 (N): N 127.641 127.641 119.921 7.720 RESID 31 (N): HA 5.911 5.911 4.480 1.431 RESID 31 (N): C 177.382 177.382 175.686 1.696 RESID 31 (N): CA 56.396 56.396 52.899 3.497 RESID 31 (N): CB 41.700 41.700 38.851 2.849 RESID 31 (N): H 11.549 11.549 8.228 3.321 RESID 32 (L): N 122.593 122.593 118.361 4.232 RESID 32 (L): HA 4.966 4.966 4.472 0.494 RESID 32 (L): C 175.707 175.707 176.293 -0.586 RESID 32 (L): CA 54.644 54.644 53.071 1.573 RESID 32 (L): CB 44.788 44.788 40.456 4.332 RESID 32 (L): H 9.534 9.534 8.276 1.258 RESID 33 (H): N 120.713 120.713 121.256 -0.543 RESID 33 (H): C 178.262 178.262 176.630 1.632 RESID 33 (H): CA 61.802 61.802 57.294 4.508 RESID 33 (H): H 8.070 8.070 7.723 0.347 RESID 34 (G): N 115.406 115.406 113.645 1.761 RESID 34 (G): C 174.580 174.580 174.775 -0.195 RESID 34 (G): CA 46.358 46.358 45.941 0.416 RESID 34 (G): H 8.969 8.969 8.539 0.430 RESID 35 (L): N 117.613 117.613 120.725 -3.112 RESID 35 (L): HA 3.593 3.593 4.375 -0.782 RESID 35 (L): C 177.238 177.238 177.325 -0.087 RESID 35 (L): CA 58.403 58.403 57.828 0.575 RESID 35 (L): CB 44.635 44.635 42.273 2.362 RESID 35 (L): H 7.114 7.114 7.824 -0.711 RESID 36 (F): N 112.666 112.666 116.413 -3.747 RESID 36 (F): HA 3.751 3.751 4.528 -0.777 RESID 36 (F): C 177.954 177.954 176.680 1.274 RESID 36 (F): CA 60.461 60.461 59.791 0.670 RESID 36 (F): CB 37.505 37.505 37.104 0.401 RESID 36 (F): H 8.604 8.604 8.292 0.312 RESID 37 (G): N 111.885 111.885 112.410 -0.525 RESID 37 (G): C 173.567 173.567 173.966 -0.399 RESID 37 (G): CA 45.263 45.263 44.633 0.630 RESID 37 (G): H 9.282 9.282 9.003 0.279 RESID 38 (R): N 124.259 124.259 122.274 1.985 RESID 38 (R): HA 4.618 4.618 4.338 0.280 RESID 38 (R): C 175.127 175.127 175.353 -0.226 RESID 38 (R): CA 55.524 55.524 55.209 0.315 RESID 38 (R): CB 33.658 33.658 31.310 2.348 RESID 38 (R): H 8.166 8.166 8.293 -0.127 RESID 39 (K): N 121.624 121.624 121.901 -0.277 RESID 39 (K): HA 4.875 4.875 3.712 1.163 RESID 39 (K): C 177.594 177.594 176.084 1.510 RESID 39 (K): CA 55.876 55.876 55.588 0.288 RESID 39 (K): CB 33.873 33.873 33.152 0.721 RESID 39 (K): H 8.066 8.066 8.174 -0.108 RESID 40 (T): N 109.499 109.499 111.668 -2.169 RESID 40 (T): HA 4.139 4.139 4.238 -0.099 RESID 40 (T): C 176.908 176.908 175.074 1.834 RESID 40 (T): CA 61.858 61.858 62.365 -0.507 RESID 40 (T): CB 69.194 69.194 69.156 0.038 RESID 40 (T): H 7.543 7.543 7.583 -0.040 RESID 41 (G): N 109.984 109.984 111.549 -1.565 RESID 41 (G): C 174.930 174.930 174.347 0.583 RESID 41 (G): CA 46.206 46.206 45.003 1.203 RESID 41 (G): H 9.139 9.139 8.662 0.477 RESID 42 (Q): N 113.478 113.478 116.843 -3.365 RESID 42 (Q): HA 4.401 4.401 4.341 0.060 RESID 42 (Q): C 175.969 175.969 175.478 0.491 RESID 42 (Q): CA 54.940 54.940 55.401 -0.461 RESID 42 (Q): CB 30.233 30.233 30.540 -0.307 RESID 42 (Q): H 7.683 7.683 8.268 -0.585 RESID 43 (A): N 125.988 125.988 125.263 0.725 RESID 43 (A): HA 4.756 4.756 4.551 0.205 RESID 43 (A): CA 51.910 51.910 50.950 0.960 RESID 43 (A): CB 19.032 19.032 18.959 0.073 RESID 43 (A): H 8.037 8.037 8.161 -0.124 RESID 45 (G): C 172.874 172.874 172.700 0.174 RESID 45 (G): CA 46.173 46.173 44.953 1.220 RESID 45 (G): H 8.898 8.898 8.126 0.772 RESID 46 (F): N 120.026 120.026 122.700 -2.674 RESID 46 (F): HA 3.640 3.640 4.535 -0.895 RESID 46 (F): C 173.430 173.430 175.503 -2.073 RESID 46 (F): CA 56.857 56.857 56.989 -0.132 RESID 46 (F): CB 40.298 40.298 40.625 -0.327 RESID 46 (F): H 6.831 6.831 8.057 -1.226 RESID 47 (T): N 124.028 124.028 122.424 1.604 RESID 47 (T): HA 3.745 3.745 3.989 -0.244 RESID 47 (T): C 171.710 171.710 173.434 -1.724 RESID 47 (T): CA 61.398 61.398 62.344 -0.946 RESID 47 (T): CB 67.744 67.744 67.641 0.103 RESID 47 (T): H 6.703 6.703 6.928 -0.225 RESID 48 (Y): N 127.004 127.004 126.628 0.376 RESID 48 (Y): HA 4.079 4.079 4.510 -0.431 RESID 48 (Y): C 178.877 178.877 176.394 2.483 RESID 48 (Y): CA 57.975 57.975 59.565 -1.590 RESID 48 (Y): CB 41.924 41.924 39.195 2.729 RESID 48 (Y): H 7.958 7.958 7.882 0.076 RESID 49 (T): N 112.939 112.939 111.817 1.122 RESID 49 (T): HA 4.134 4.134 4.500 -0.366 RESID 49 (T): C 176.431 176.431 175.226 1.205 RESID 49 (T): CA 62.520 62.520 61.056 1.464 RESID 49 (T): CB 71.711 71.711 71.555 0.156 RESID 49 (T): H 9.604 9.604 8.438 1.166 RESID 50 (D): N 123.168 123.168 123.987 -0.819 RESID 50 (D): HA 4.220 4.220 4.386 -0.166 RESID 50 (D): C 178.458 178.458 177.678 0.780 RESID 50 (D): CA 57.728 57.728 57.692 0.036 RESID 50 (D): CB 39.986 39.986 40.972 -0.987 RESID 50 (D): H 8.830 8.830 9.058 -0.228 RESID 51 (A): N 120.162 120.162 120.500 -0.338 RESID 51 (A): HA 4.155 4.155 4.130 0.025 RESID 51 (A): C 180.119 180.119 179.136 0.983 RESID 51 (A): CA 55.626 55.626 54.879 0.747 RESID 51 (A): CB 19.406 19.406 18.573 0.834 RESID 51 (A): H 8.043 8.043 8.297 -0.254 RESID 52 (N): N 117.588 117.588 115.562 2.026 RESID 52 (N): HA 4.661 4.661 4.704 -0.043 RESID 52 (N): C 179.386 179.386 177.930 1.456 RESID 52 (N): CA 55.377 55.377 55.217 0.160 RESID 52 (N): CB 40.692 40.692 38.841 1.851 RESID 52 (N): H 8.548 8.548 7.664 0.884 RESID 53 (K): N 121.697 121.697 120.788 0.909 RESID 53 (K): HA 3.723 3.723 4.106 -0.383 RESID 53 (K): C 177.884 177.884 177.347 0.537 RESID 53 (K): CA 59.869 59.869 58.428 1.442 RESID 53 (K): CB 32.737 32.737 32.168 0.569 RESID 53 (K): H 8.617 8.617 8.443 0.174 RESID 54 (N): N 113.128 113.128 116.729 -3.601 RESID 54 (N): HA 4.715 4.715 4.557 0.158 RESID 54 (N): C 176.487 176.487 175.192 1.295 RESID 54 (N): CA 53.587 53.587 54.110 -0.523 RESID 54 (N): CB 39.383 39.383 38.785 0.598 RESID 54 (N): H 8.155 8.155 7.784 0.371 RESID 55 (K): N 121.902 121.902 116.718 5.184 RESID 55 (K): HA 4.247 4.247 3.830 0.417 RESID 55 (K): C 178.095 178.095 175.872 2.223 RESID 55 (K): CA 58.631 58.631 56.794 1.837 RESID 55 (K): CB 30.548 30.548 30.033 0.515 RESID 55 (K): H 6.992 6.992 7.489 -0.497 RESID 56 (G): N 103.464 103.464 106.114 -2.650 RESID 56 (G): C 174.871 174.871 173.984 0.887 RESID 56 (G): CA 47.054 47.054 45.765 1.289 RESID 56 (G): H 7.814 7.814 8.239 -0.425 RESID 57 (I): N 111.554 111.554 114.942 -3.388 RESID 57 (I): HA 4.463 4.463 4.444 0.019 RESID 57 (I): C 174.390 174.390 173.649 0.741 RESID 57 (I): CA 58.054 58.054 59.427 -1.373 RESID 57 (I): CB 41.305 41.305 40.722 0.583 RESID 57 (I): H 6.520 6.520 7.192 -0.672 RESID 58 (T): N 116.798 116.798 116.844 -0.046 RESID 58 (T): HA 4.123 4.123 4.257 -0.134 RESID 58 (T): C 175.074 175.074 174.545 0.529 RESID 58 (T): CA 62.197 62.197 61.964 0.233 RESID 58 (T): CB 70.074 70.074 70.241 -0.167 RESID 58 (T): H 8.234 8.234 8.249 -0.015 RESID 59 (W): N 129.587 129.587 127.648 1.939 RESID 59 (W): HA 4.654 4.654 4.547 0.107 RESID 59 (W): C 174.014 174.014 175.846 -1.832 RESID 59 (W): CA 57.586 57.586 56.221 1.365 RESID 59 (W): CB 30.013 30.013 28.308 1.705 RESID 59 (W): H 8.719 8.719 8.164 0.555 RESID 60 (K): N 120.541 120.541 122.604 -2.063 RESID 60 (K): HA 4.267 4.267 4.731 -0.464 RESID 60 (K): C 174.984 174.984 176.980 -1.996 RESID 60 (K): CA 55.062 55.062 54.916 0.146 RESID 60 (K): CB 34.414 34.414 35.481 -1.067 RESID 60 (K): H 7.963 7.963 8.870 -0.907 RESID 61 (E): N 123.394 123.394 121.174 2.220 RESID 61 (E): HA 3.605 3.605 4.308 -0.703 RESID 61 (E): C 178.295 178.295 178.211 0.084 RESID 61 (E): CA 63.716 63.716 60.337 3.379 RESID 61 (E): CB 28.912 28.912 29.828 -0.916 RESID 61 (E): H 10.495 10.495 8.977 1.518 RESID 62 (E): N 114.897 114.897 117.143 -2.246 RESID 62 (E): HA 3.923 3.923 4.180 -0.257 RESID 62 (E): C 179.891 179.891 178.773 1.118 RESID 62 (E): CA 61.030 61.030 59.240 1.790 RESID 62 (E): CB 29.784 29.784 29.147 0.637 RESID 62 (E): H 9.539 9.539 8.468 1.071 RESID 63 (T): N 108.917 108.917 111.969 -3.052 RESID 63 (T): HA 4.334 4.334 4.187 0.147 RESID 63 (T): C 177.676 177.676 176.060 1.616 RESID 63 (T): CA 63.270 63.270 64.675 -1.405 RESID 63 (T): CB 69.394 69.394 68.756 0.638 RESID 63 (T): H 7.020 7.020 8.127 -1.107 RESID 64 (L): N 122.453 122.453 121.694 0.759 RESID 64 (L): HA 3.795 3.795 3.970 -0.175 RESID 64 (L): C 178.677 178.677 178.700 -0.023 RESID 64 (L): CA 58.403 58.403 57.154 1.249 RESID 64 (L): CB 42.505 42.505 41.836 0.669 RESID 64 (L): H 8.486 8.486 7.449 1.037 RESID 65 (M): N 118.821 118.821 118.826 -0.005 RESID 65 (M): HA 3.612 3.612 3.983 -0.371 RESID 65 (M): C 177.829 177.829 179.066 -1.237 RESID 65 (M): CA 58.337 58.337 59.684 -1.347 RESID 65 (M): CB 32.070 32.070 32.177 -0.107 RESID 65 (M): H 8.201 8.201 7.590 0.611 RESID 66 (E): N 118.013 118.013 118.321 -0.308 RESID 66 (E): HA 4.329 4.329 4.073 0.256 RESID 66 (E): C 177.843 177.843 178.352 -0.509 RESID 66 (E): CA 58.500 58.500 58.742 -0.242 RESID 66 (E): CB 31.176 31.176 28.943 2.233 RESID 66 (E): H 6.614 6.614 7.884 -1.270 RESID 67 (Y): N 121.476 121.476 120.429 1.047 RESID 67 (Y): HA 3.958 3.958 4.044 -0.086 RESID 67 (Y): C 177.174 177.174 177.497 -0.323 RESID 67 (Y): CA 60.431 60.431 60.512 -0.081 RESID 67 (Y): CB 40.597 40.597 38.277 2.320 RESID 67 (Y): H 8.055 8.055 7.234 0.821 RESID 68 (L): N 111.349 111.349 118.936 -7.587 RESID 68 (L): HA 2.573 2.573 3.910 -1.337 RESID 68 (L): C 176.974 176.974 178.329 -1.355 RESID 68 (L): CA 55.952 55.952 56.978 -1.026 RESID 68 (L): CB 29.589 29.589 41.898 -12.309 RESID 68 (L): H 8.057 8.057 8.502 -0.445 RESID 69 (E): N 119.386 119.386 118.227 1.159 RESID 69 (E): HA 3.823 3.823 4.431 -0.608 RESID 69 (E): C 176.671 176.671 175.707 0.964 RESID 69 (E): CA 58.972 58.972 57.548 1.423 RESID 69 (E): CB 29.991 29.991 30.756 -0.765 RESID 69 (E): H 6.780 6.780 8.004 -1.224 RESID 70 (N): N 105.939 105.939 115.358 -9.419 RESID 70 (N): HA 4.335 4.335 4.864 -0.529 RESID 70 (N): CA 52.079 52.079 51.734 0.345 RESID 70 (N): CB 38.200 38.200 36.904 1.296 RESID 70 (N): H 6.648 6.648 7.423 -0.775 RESID 71 (P): HA 5.411 5.411 3.063 2.348 RESID 71 (P): C 178.905 178.905 178.192 0.713 RESID 71 (P): CA 68.134 68.134 65.448 2.686 RESID 71 (P): CB 34.099 34.099 31.594 2.505 RESID 72 (K): N 115.879 115.879 117.430 -1.551 RESID 72 (K): HA 5.203 5.203 4.071 1.132 RESID 72 (K): C 178.668 178.668 178.748 -0.080 RESID 72 (K): CA 59.533 59.533 58.809 0.723 RESID 72 (K): CB 33.194 33.194 31.802 1.393 RESID 72 (K): H 9.396 9.396 8.363 1.033 RESID 73 (K): N 119.836 119.836 118.114 1.722 RESID 73 (K): HA 4.453 4.453 4.084 0.369 RESID 73 (K): C 179.369 179.369 178.071 1.298 RESID 73 (K): CA 58.516 58.516 58.606 -0.090 RESID 73 (K): CB 33.855 33.855 32.232 1.623 RESID 73 (K): H 7.781 7.781 7.937 -0.156 RESID 74 (Y): N 120.782 120.782 118.510 2.272 RESID 74 (Y): HA 4.732 4.732 4.424 0.308 RESID 74 (Y): C 176.660 176.660 176.020 0.640 RESID 74 (Y): CA 62.128 62.128 60.913 1.216 RESID 74 (Y): CB 40.920 40.920 40.010 0.910 RESID 74 (Y): H 8.096 8.096 7.657 0.439 RESID 75 (I): N 115.452 115.452 117.258 -1.806 RESID 75 (I): CA 60.018 60.018 58.565 1.453 RESID 75 (I): H 9.422 9.422 7.879 1.543 RESID 76 (P): HA 5.179 5.179 4.318 0.861 RESID 76 (P): C 179.422 179.422 177.322 2.100 RESID 76 (P): CA 64.964 64.964 65.176 -0.212 RESID 76 (P): CB 31.841 31.841 31.757 0.084 RESID 77 (G): N 111.897 111.897 111.631 0.266 RESID 77 (G): C 176.491 176.491 174.542 1.949 RESID 77 (G): CA 45.161 45.161 45.013 0.148 RESID 77 (G): H 9.324 9.324 8.520 0.804 RESID 78 (T): N 115.453 115.453 118.147 -2.694 RESID 78 (T): HA 5.253 5.253 4.287 0.966 RESID 78 (T): C 173.519 173.519 174.558 -1.039 RESID 78 (T): CA 62.269 62.269 63.079 -0.810 RESID 78 (T): CB 71.000 71.000 69.540 1.460 RESID 78 (T): H 8.977 8.977 7.971 1.006 RESID 79 (K): N 124.047 124.047 129.018 -4.971 RESID 79 (K): HA 4.906 4.906 4.253 0.653 RESID 79 (K): C 175.167 175.167 175.329 -0.162 RESID 79 (K): CA 55.692 55.692 56.403 -0.711 RESID 79 (K): CB 32.367 32.367 30.850 1.517 RESID 79 (K): H 8.233 8.233 8.783 -0.550 RESID 80 (M): N 123.146 123.146 122.698 0.448 RESID 80 (M): HA 2.801 2.801 4.646 -1.845 RESID 80 (M): C 175.469 175.469 173.593 1.876 RESID 80 (M): CA 64.697 64.697 55.508 9.189 RESID 80 (M): CB 33.818 33.818 34.363 -0.545 RESID 80 (M): H 9.208 9.208 7.959 1.249 RESID 81 (I): N 135.607 135.607 126.668 8.939 RESID 81 (I): HA 5.050 5.050 4.375 0.675 RESID 81 (I): C 175.576 175.576 175.144 0.432 RESID 81 (I): CA 61.361 61.361 61.736 -0.375 RESID 81 (I): CB 35.892 35.892 38.793 -2.901 RESID 81 (I): H 8.516 8.516 8.398 0.118 RESID 82 (F): N 126.603 126.603 124.745 1.858 RESID 82 (F): HA 3.520 3.520 4.957 -1.437 RESID 82 (F): CA 59.849 59.849 57.746 2.103 RESID 82 (F): CB 44.420 44.420 39.860 4.560 RESID 82 (F): H 8.928 8.928 8.068 0.860 RESID 83 (A): CB 40.141 40.141 20.116 20.025 RESID 84 (G): N 100.443 100.443 108.440 -7.997 RESID 84 (G): C 172.206 172.206 173.816 -1.610 RESID 84 (G): CA 43.506 43.506 43.489 0.017 RESID 84 (G): H 4.719 4.719 8.058 -3.339 RESID 85 (I): N 121.145 121.145 119.237 1.908 RESID 85 (I): HA 3.841 3.841 4.172 -0.331 RESID 85 (I): C 175.135 175.135 176.347 -1.212 RESID 85 (I): CA 59.341 59.341 59.866 -0.525 RESID 85 (I): CB 39.221 39.221 38.533 0.688 RESID 85 (I): H 7.972 7.972 8.217 -0.245 RESID 86 (K): N 127.686 127.686 125.132 2.554 RESID 86 (K): HA 3.935 3.935 4.382 -0.447 RESID 86 (K): C 178.878 178.878 176.965 1.913 RESID 86 (K): CA 58.742 58.742 57.021 1.721 RESID 86 (K): CB 32.805 32.805 33.741 -0.936 RESID 86 (K): H 8.407 8.407 8.361 0.046 RESID 87 (K): N 120.624 120.624 120.859 -0.235 RESID 87 (K): HA 4.125 4.125 4.456 -0.331 RESID 87 (K): CA 57.666 57.666 55.081 2.584 RESID 87 (K): H 8.192 8.192 8.274 -0.082 RESID 88 (K): N 129.496 129.496 123.576 5.920 RESID 88 (K): HA 3.470 3.470 4.097 -0.627 RESID 88 (K): C 178.422 178.422 178.330 0.092 RESID 88 (K): CA 60.893 60.893 60.382 0.511 RESID 88 (K): CB 32.773 32.773 32.156 0.617 RESID 88 (K): H 8.953 8.953 9.045 -0.092 RESID 89 (T): N 110.431 110.431 110.569 -0.138 RESID 89 (T): HA 3.886 3.886 4.106 -0.220 RESID 89 (T): C 176.160 176.160 176.768 -0.608 RESID 89 (T): CA 65.219 65.219 65.176 0.043 RESID 89 (T): CB 68.202 68.202 68.317 -0.115 RESID 89 (T): H 8.168 8.168 8.253 -0.085 RESID 90 (E): N 119.164 119.164 122.441 -3.277 RESID 90 (E): HA 3.942 3.942 4.023 -0.081 RESID 90 (E): C 178.756 178.756 178.930 -0.174 RESID 90 (E): CA 58.680 58.680 60.165 -1.485 RESID 90 (E): CB 30.317 30.317 29.515 0.802 RESID 90 (E): H 6.051 6.051 8.468 -2.417 RESID 91 (R): N 117.465 117.465 117.097 0.368 RESID 91 (R): HA 3.179 3.179 4.115 -0.936 RESID 91 (R): C 177.637 177.637 178.422 -0.785 RESID 91 (R): CA 61.720 61.720 59.167 2.553 RESID 91 (R): CB 31.311 31.311 29.944 1.367 RESID 91 (R): H 7.096 7.096 7.578 -0.482 RESID 92 (E): N 118.048 118.048 121.036 -2.988 RESID 92 (E): HA 3.533 3.533 4.016 -0.483 RESID 92 (E): C 180.174 180.174 178.303 1.871 RESID 92 (E): CA 59.783 59.783 59.931 -0.147 RESID 92 (E): CB 29.837 29.837 29.606 0.231 RESID 92 (E): H 8.252 8.252 8.713 -0.461 RESID 93 (D): N 123.093 123.093 120.094 2.999 RESID 93 (D): HA 4.454 4.454 4.566 -0.112 RESID 93 (D): C 177.791 177.791 178.738 -0.947 RESID 93 (D): CA 58.371 58.371 57.265 1.106 RESID 93 (D): CB 39.567 39.567 40.433 -0.866 RESID 93 (D): H 8.177 8.177 8.470 -0.293 RESID 94 (L): N 121.052 121.052 121.259 -0.207 RESID 94 (L): HA 3.772 3.772 4.239 -0.467 RESID 94 (L): C 178.413 178.413 178.673 -0.260 RESID 94 (L): CA 58.472 58.472 57.792 0.680 RESID 94 (L): CB 41.515 41.515 42.019 -0.504 RESID 94 (L): H 7.942 7.942 7.858 0.084 RESID 95 (I): N 119.807 119.807 119.417 0.390 RESID 95 (I): HA 3.070 3.070 3.837 -0.767 RESID 95 (I): C 176.377 176.377 177.489 -1.112 RESID 95 (I): CA 66.087 66.087 65.401 0.686 RESID 95 (I): CB 37.798 37.798 37.685 0.113 RESID 95 (I): H 8.388 8.388 8.377 0.011 RESID 96 (A): N 123.152 123.152 123.453 -0.301 RESID 96 (A): HA 3.891 3.891 3.965 -0.074 RESID 96 (A): C 180.944 180.944 179.310 1.634 RESID 96 (A): CA 55.411 55.411 55.215 0.196 RESID 96 (A): CB 17.600 17.600 17.894 -0.294 RESID 96 (A): H 7.768 7.768 8.236 -0.468 RESID 97 (Y): N 118.271 118.271 119.659 -1.388 RESID 97 (Y): HA 4.124 4.124 4.163 -0.039 RESID 97 (Y): C 176.502 176.502 177.312 -0.810 RESID 97 (Y): CA 62.043 62.043 61.132 0.911 RESID 97 (Y): CB 37.649 37.649 38.760 -1.111 RESID 97 (Y): H 7.909 7.909 7.907 0.002 RESID 98 (L): N 119.198 119.198 120.091 -0.893 RESID 98 (L): HA 3.317 3.317 3.583 -0.266 RESID 98 (L): C 179.347 179.347 179.100 0.247 RESID 98 (L): CA 57.975 57.975 58.353 -0.378 RESID 98 (L): CB 42.100 42.100 41.711 0.389 RESID 98 (L): H 8.706 8.706 8.474 0.232 RESID 99 (K): N 124.160 124.160 118.043 6.117 RESID 99 (K): HA 2.469 2.469 3.484 -1.015 RESID 99 (K): C 177.135 177.135 177.395 -0.260 RESID 99 (K): CA 59.569 59.569 58.984 0.585 RESID 99 (K): CB 32.273 32.273 32.233 0.041 RESID 99 (K): H 8.801 8.801 7.811 0.990 RESID 100 (K): N 117.416 117.416 115.916 1.500 RESID 100 (K): HA 4.058 4.058 4.167 -0.109 RESID 100 (K): C 178.925 178.925 176.998 1.927 RESID 100 (K): CA 58.206 58.206 57.705 0.501 RESID 100 (K): CB 33.716 33.716 32.504 1.212 RESID 100 (K): H 6.728 6.728 7.178 -0.450 RESID 101 (A): N 119.942 119.942 121.082 -1.140 RESID 101 (A): HA 4.017 4.017 4.126 -0.109 RESID 101 (A): C 180.023 180.023 178.950 1.073 RESID 101 (A): CA 55.191 55.191 54.546 0.645 RESID 101 (A): CB 19.281 19.281 18.056 1.225 RESID 101 (A): H 8.600 8.600 7.891 0.709 RESID 102 (T): N 102.435 102.435 109.520 -7.085 RESID 102 (T): HA 4.580 4.580 4.308 0.272 RESID 102 (T): C 173.419 173.419 175.392 -1.973 RESID 102 (T): CA 62.434 62.434 64.532 -2.098 RESID 102 (T): CB 69.700 69.700 68.626 1.074 RESID 102 (T): H 7.874 7.874 8.225 -0.351 RESID 103 (N): N 119.206 119.206 117.173 2.033 RESID 103 (N): HA 4.922 4.922 4.799 0.123 RESID 103 (N): C 174.247 174.247 174.717 -0.470 RESID 103 (N): CA 53.053 53.053 53.174 -0.121 RESID 103 (N): CB 42.095 42.095 40.175 1.920 RESID 103 (N): H 7.110 7.110 8.062 -0.952 N HA C CA CB H RESID 3 (V): -0.491 -0.359 0.566 0.906 0.164 -0.156 RESID 4 (E): 1.344 -0.145 1.998 -0.539 1.263 -0.715 RESID 5 (K): 1.479 -0.314 1.817 1.485 1.075 -0.276 RESID 6 (G): -0.474 ----- -1.107 0.034 ----- -0.124 RESID 7 (K): 2.923 -0.399 0.015 0.908 0.390 0.524 RESID 8 (K): -2.515 -0.184 0.637 0.368 0.182 -0.421 RESID 9 (I): 1.152 -0.457 -1.155 0.264 0.030 -0.660 RESID 10 (F): 0.183 -0.969 1.800 2.199 -0.002 0.753 RESID 11 (V): 5.646 0.533 1.336 1.563 0.800 0.628 RESID 12 (Q): 1.800 -0.155 1.231 2.073 0.343 0.231 RESID 13 (K): -5.446 -0.408 -0.309 -1.507 0.900 0.530 RESID 14 (C): -1.563 -0.178 2.145 -4.019 9.767 0.515 RESID 15 (A): 0.801 2.317 -0.951 1.061 3.198 0.323 RESID 16 (Q): 0.774 0.758 1.976 1.119 0.347 1.424 RESID 17 (C): -0.572 1.014 2.577 1.489 9.776 1.978 RESID 18 (X): -9879.950 ----- -9820.940 -9921.430 ----- -9987.270 RESID 19 (T): 3.334 1.512 1.256 -0.671 1.633 1.855 RESID 20 (V): -4.707 1.202 ----- -1.240 3.079 0.566 RESID 21 (E): ----- -0.245 2.853 4.448 -1.393 1.600 RESID 22 (K): 0.896 -0.009 1.251 0.743 -0.142 0.495 RESID 23 (G): 5.698 ----- 0.889 0.386 ----- 2.035 RESID 24 (G): 0.502 ----- -0.048 0.686 ----- 0.334 RESID 25 (K): -0.720 -0.311 4.811 2.040 -0.308 0.686 RESID 26 (H): 1.994 0.410 1.664 0.297 0.906 0.510 RESID 27 (K): 0.523 0.073 ----- -0.606 ----- -0.007 RESID 28 (T): ----- -0.957 -0.796 3.222 0.919 -1.121 RESID 29 (G): -4.669 ----- ----- -6.179 ----- -0.860 RESID 30 (P): ----- -0.911 2.385 -1.446 -3.386 ----- RESID 31 (N): 7.720 1.431 1.696 3.497 2.849 3.321 RESID 32 (L): 4.232 0.494 -0.586 1.573 4.332 1.258 RESID 33 (H): -0.543 ----- 1.632 4.508 ----- 0.347 RESID 34 (G): 1.761 ----- -0.195 0.416 ----- 0.430 RESID 35 (L): -3.112 -0.782 -0.087 0.575 2.362 -0.711 RESID 36 (F): -3.747 -0.777 1.274 0.670 0.401 0.312 RESID 37 (G): -0.525 ----- -0.399 0.630 ----- 0.279 RESID 38 (R): 1.985 0.280 -0.226 0.315 2.348 -0.127 RESID 39 (K): -0.277 1.163 1.510 0.288 0.721 -0.108 RESID 40 (T): -2.169 -0.099 1.834 -0.507 0.038 -0.040 RESID 41 (G): -1.565 ----- 0.583 1.203 ----- 0.477 RESID 42 (Q): -3.365 0.060 0.491 -0.461 -0.307 -0.585 RESID 43 (A): 0.725 0.205 ----- 0.960 0.073 -0.124 RESID 45 (G): ----- ----- 0.174 1.220 ----- 0.772 RESID 46 (F): -2.674 -0.895 -2.073 -0.132 -0.327 -1.226 RESID 47 (T): 1.604 -0.244 -1.724 -0.946 0.103 -0.225 RESID 48 (Y): 0.376 -0.431 2.483 -1.590 2.729 0.076 RESID 49 (T): 1.122 -0.366 1.205 1.464 0.156 1.166 RESID 50 (D): -0.819 -0.166 0.780 0.036 -0.987 -0.228 RESID 51 (A): -0.338 0.025 0.983 0.747 0.834 -0.254 RESID 52 (N): 2.026 -0.043 1.456 0.160 1.851 0.884 RESID 53 (K): 0.909 -0.383 0.537 1.442 0.569 0.174 RESID 54 (N): -3.601 0.158 1.295 -0.523 0.598 0.371 RESID 55 (K): 5.184 0.417 2.223 1.837 0.515 -0.497 RESID 56 (G): -2.650 ----- 0.887 1.289 ----- -0.425 RESID 57 (I): -3.388 0.019 0.741 -1.373 0.583 -0.672 RESID 58 (T): -0.046 -0.134 0.529 0.233 -0.167 -0.015 RESID 59 (W): 1.939 0.107 -1.832 1.365 1.705 0.555 RESID 60 (K): -2.063 -0.464 -1.996 0.146 -1.067 -0.907 RESID 61 (E): 2.220 -0.703 0.084 3.379 -0.916 1.518 RESID 62 (E): -2.246 -0.257 1.118 1.790 0.637 1.071 RESID 63 (T): -3.052 0.147 1.616 -1.405 0.638 -1.107 RESID 64 (L): 0.759 -0.175 -0.023 1.249 0.669 1.037 RESID 65 (M): -0.005 -0.371 -1.237 -1.347 -0.107 0.611 RESID 66 (E): -0.308 0.256 -0.509 -0.242 2.233 -1.270 RESID 67 (Y): 1.047 -0.086 -0.323 -0.081 2.320 0.821 RESID 68 (L): -7.587 -1.337 -1.355 -1.026 -12.309 -0.445 RESID 69 (E): 1.159 -0.608 0.964 1.423 -0.765 -1.224 RESID 70 (N): -9.419 -0.529 ----- 0.345 1.296 -0.775 RESID 71 (P): ----- 2.348 0.713 2.686 2.505 ----- RESID 72 (K): -1.551 1.132 -0.080 0.723 1.393 1.033 RESID 73 (K): 1.722 0.369 1.298 -0.090 1.623 -0.156 RESID 74 (Y): 2.272 0.308 0.640 1.216 0.910 0.439 RESID 75 (I): -1.806 ----- ----- 1.453 ----- 1.543 RESID 76 (P): ----- 0.861 2.100 -0.212 0.084 ----- RESID 77 (G): 0.266 ----- 1.949 0.148 ----- 0.804 RESID 78 (T): -2.694 0.966 -1.039 -0.810 1.460 1.006 RESID 79 (K): -4.971 0.653 -0.162 -0.711 1.517 -0.550 RESID 80 (M): 0.448 -1.845 1.876 9.189 -0.545 1.249 RESID 81 (I): 8.939 0.675 0.432 -0.375 -2.901 0.118 RESID 82 (F): 1.858 -1.437 ----- 2.103 4.560 0.860 RESID 83 (A): ----- ----- ----- ----- 20.025 ----- RESID 84 (G): -7.997 ----- -1.610 0.017 ----- -3.339 RESID 85 (I): 1.908 -0.331 -1.212 -0.525 0.688 -0.245 RESID 86 (K): 2.554 -0.447 1.913 1.721 -0.936 0.046 RESID 87 (K): -0.235 -0.331 ----- 2.584 ----- -0.082 RESID 88 (K): 5.920 -0.627 0.092 0.511 0.617 -0.092 RESID 89 (T): -0.138 -0.220 -0.608 0.043 -0.115 -0.085 RESID 90 (E): -3.277 -0.081 -0.174 -1.485 0.802 -2.417 RESID 91 (R): 0.368 -0.936 -0.785 2.553 1.367 -0.482 RESID 92 (E): -2.988 -0.483 1.871 -0.147 0.231 -0.461 RESID 93 (D): 2.999 -0.112 -0.947 1.106 -0.866 -0.293 RESID 94 (L): -0.207 -0.467 -0.260 0.680 -0.504 0.084 RESID 95 (I): 0.390 -0.767 -1.112 0.686 0.113 0.011 RESID 96 (A): -0.301 -0.074 1.634 0.196 -0.294 -0.468 RESID 97 (Y): -1.388 -0.039 -0.810 0.911 -1.111 0.002 RESID 98 (L): -0.893 -0.266 0.247 -0.378 0.389 0.232 RESID 99 (K): 6.117 -1.015 -0.260 0.585 0.041 0.990 RESID 100 (K): 1.500 -0.109 1.927 0.501 1.212 -0.450 RESID 101 (A): -1.140 -0.109 1.073 0.645 1.225 0.709 RESID 102 (T): -7.085 0.272 -1.973 -2.098 1.074 -0.351 RESID 103 (N): 2.033 0.123 -0.470 -0.121 1.920 -0.952 DATA CS_STAT_INFO N RMS: 1019.044 ppm Count: 94 Average Difference: 105.145 +/- 1019.040 ppm DATA CS_STAT_INFO HA RMS: 0.707 ppm Count: 108 Average Difference: 0.068 +/- 0.707 ppm DATA CS_STAT_INFO C RMS: 1023.905 ppm Count: 92 Average Difference: 106.237 +/- 1023.959 ppm DATA CS_STAT_INFO CA RMS: 992.145 ppm Count: 100 Average Difference: 98.665 +/- 992.200 ppm DATA CS_STAT_INFO CB RMS: 3.285 ppm Count: 85 Average Difference: -0.940 +/- 3.167 ppm DATA CS_STAT_INFO HN RMS: 1014.054 ppm Count: 97 Average Difference: 102.803 +/- 1014.071 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 123.002 2.325 RESID 2 (D): HA 4.746 4.746 4.888 -0.142 RESID 2 (D): C 176.061 176.061 176.962 -0.901 RESID 2 (D): CA 53.144 53.144 53.310 -0.166 RESID 2 (D): CB 42.761 42.761 40.568 2.193 RESID 2 (D): H 9.430 9.430 8.581 0.849 RESID 3 (V): N 124.442 124.442 125.036 -0.594 RESID 3 (V): HA 3.447 3.447 3.876 -0.429 RESID 3 (V): C 177.705 177.705 176.684 1.021 RESID 3 (V): CA 66.460 66.460 65.779 0.681 RESID 3 (V): CB 32.669 32.669 32.248 0.421 RESID 3 (V): H 8.549 8.549 8.192 0.357 RESID 4 (E): N 120.767 120.767 119.675 1.092 RESID 4 (E): HA 4.008 4.008 4.173 -0.165 RESID 4 (E): C 180.435 180.435 179.088 1.347 RESID 4 (E): CA 59.058 59.058 59.929 -0.871 RESID 4 (E): CB 29.700 29.700 28.759 0.941 RESID 4 (E): H 8.068 8.068 8.689 -0.621 RESID 5 (K): N 121.422 121.422 119.745 1.677 RESID 5 (K): HA 3.856 3.856 4.183 -0.327 RESID 5 (K): C 180.659 180.659 178.995 1.664 RESID 5 (K): CA 59.831 59.831 58.311 1.520 RESID 5 (K): CB 33.106 33.106 32.068 1.038 RESID 5 (K): H 8.022 8.022 7.813 0.209 RESID 6 (G): N 107.678 107.678 107.284 0.394 RESID 6 (G): C 174.426 174.426 175.424 -0.998 RESID 6 (G): CA 46.997 46.997 46.617 0.380 RESID 6 (G): H 8.587 8.587 8.624 -0.037 RESID 7 (K): N 124.439 124.439 121.921 2.518 RESID 7 (K): HA 2.232 2.232 2.826 -0.594 RESID 7 (K): C 177.774 177.774 178.108 -0.334 RESID 7 (K): CA 59.470 59.470 58.749 0.721 RESID 7 (K): CB 32.288 32.288 32.416 -0.128 RESID 7 (K): H 7.978 7.978 7.562 0.416 RESID 8 (K): N 117.447 117.447 118.837 -1.390 RESID 8 (K): HA 3.850 3.850 4.102 -0.252 RESID 8 (K): C 179.607 179.607 178.955 0.652 RESID 8 (K): CA 59.706 59.706 59.055 0.651 RESID 8 (K): CB 32.498 32.498 31.854 0.644 RESID 8 (K): H 6.903 6.903 7.554 -0.651 RESID 9 (I): N 119.415 119.415 120.484 -1.069 RESID 9 (I): HA 3.480 3.480 3.938 -0.458 RESID 9 (I): C 177.247 177.247 177.813 -0.566 RESID 9 (I): CA 64.988 64.988 64.590 0.398 RESID 9 (I): CB 37.682 37.682 37.817 -0.135 RESID 9 (I): H 7.492 7.492 7.899 -0.407 RESID 10 (F): N 121.305 121.305 121.269 0.036 RESID 10 (F): HA 3.416 3.416 4.321 -0.905 RESID 10 (F): C 178.987 178.987 177.131 1.856 RESID 10 (F): CA 63.111 63.111 61.027 2.084 RESID 10 (F): CB 39.903 39.903 39.292 0.611 RESID 10 (F): H 8.371 8.371 7.550 0.821 RESID 11 (V): N 121.877 121.877 117.494 4.383 RESID 11 (V): HA 3.818 3.818 3.214 0.604 RESID 11 (V): C 177.919 177.919 176.530 1.389 RESID 11 (V): CA 66.838 66.838 65.149 1.689 RESID 11 (V): CB 32.371 32.371 31.165 1.206 RESID 11 (V): H 8.840 8.840 7.660 1.180 RESID 12 (Q): N 117.713 117.713 115.824 1.889 RESID 12 (Q): HA 4.107 4.107 4.198 -0.091 RESID 12 (Q): C 178.518 178.518 177.346 1.172 RESID 12 (Q): CA 58.951 58.951 56.851 2.100 RESID 12 (Q): CB 29.917 29.917 29.385 0.532 RESID 12 (Q): H 7.801 7.801 7.533 0.268 RESID 13 (K): N 112.840 112.840 118.554 -5.714 RESID 13 (K): HA 4.286 4.286 4.405 -0.119 RESID 13 (K): C 176.952 176.952 177.328 -0.376 RESID 13 (K): CA 56.950 56.950 58.390 -1.440 RESID 13 (K): CB 35.089 35.089 34.251 0.838 RESID 13 (K): H 8.435 8.435 8.043 0.392 RESID 14 (C): N 115.465 115.465 116.624 -1.159 RESID 14 (C): HA 4.420 4.420 4.691 -0.271 RESID 14 (C): C 178.611 178.611 176.408 2.203 RESID 14 (C): CA 55.043 55.043 58.949 -3.906 RESID 14 (C): CB 37.820 37.820 28.463 9.357 RESID 14 (C): H 8.059 8.059 7.609 0.450 RESID 15 (A): N 123.801 123.801 123.118 0.683 RESID 15 (A): HA 5.926 5.926 3.643 2.283 RESID 15 (A): C 178.892 178.892 179.812 -0.920 RESID 15 (A): CA 55.549 55.549 54.468 1.081 RESID 15 (A): CB 20.741 20.741 17.436 3.304 RESID 15 (A): H 8.081 8.081 7.686 0.395 RESID 16 (Q): N 117.766 117.766 117.664 0.102 RESID 16 (Q): HA 4.677 4.677 3.916 0.761 RESID 16 (Q): C 178.004 178.004 176.583 1.421 RESID 16 (Q): CA 59.499 59.499 58.167 1.332 RESID 16 (Q): CB 29.153 29.153 28.767 0.386 RESID 16 (Q): H 9.882 9.882 8.395 1.487 RESID 17 (C): N 114.749 114.749 115.215 -0.466 RESID 17 (C): HA 5.968 5.968 4.917 1.051 RESID 17 (C): C 175.926 175.926 173.082 2.844 RESID 17 (C): CA 58.348 58.348 56.957 1.391 RESID 17 (C): CB 36.453 36.453 27.922 8.531 RESID 17 (C): H 9.567 9.567 7.818 1.749 RESID 18 (X): N 119.043 119.043 9998.660 -9879.620 RESID 18 (X): C 177.337 177.337 9998.570 -9821.230 RESID 18 (X): CA 77.285 77.285 9999.010 -9921.720 RESID 18 (X): H 10.857 10.857 9998.160 -9987.300 RESID 19 (T): N 114.199 114.199 112.008 2.191 RESID 19 (T): HA 6.203 6.203 4.648 1.555 RESID 19 (T): C 176.450 176.450 175.028 1.422 RESID 19 (T): CA 61.172 61.172 62.223 -1.051 RESID 19 (T): CB 73.084 73.084 71.165 1.919 RESID 19 (T): H 10.573 10.573 8.807 1.766 RESID 20 (V): N 112.153 112.153 117.121 -4.968 RESID 20 (V): HA 4.974 4.974 3.758 1.216 RESID 20 (V): CA 62.595 62.595 63.826 -1.231 RESID 20 (V): CB 33.146 33.146 29.402 3.744 RESID 20 (V): H 8.850 8.850 8.304 0.546 RESID 21 (E): HA 4.623 4.623 4.792 -0.169 RESID 21 (E): C 178.385 178.385 175.344 3.041 RESID 21 (E): CA 57.443 57.443 53.472 3.971 RESID 21 (E): CB 30.716 30.716 31.397 -0.681 RESID 21 (E): H 9.468 9.468 7.809 1.659 RESID 22 (K): N 127.291 127.291 126.795 0.496 RESID 22 (K): HA 3.362 3.362 3.432 -0.070 RESID 22 (K): C 178.455 178.455 177.041 1.414 RESID 22 (K): CA 58.772 58.772 58.145 0.626 RESID 22 (K): CB 31.922 31.922 32.147 -0.225 RESID 22 (K): H 9.046 9.046 8.058 0.988 RESID 23 (G): N 118.212 118.212 112.940 5.272 RESID 23 (G): C 175.300 175.300 174.449 0.851 RESID 23 (G): CA 45.495 45.495 44.740 0.755 RESID 23 (G): H 9.382 9.382 7.495 1.887 RESID 24 (G): N 108.270 108.270 108.885 -0.615 RESID 24 (G): C 173.098 173.098 173.132 -0.034 RESID 24 (G): CA 45.296 45.296 44.939 0.357 RESID 24 (G): H 8.248 8.248 7.945 0.303 RESID 25 (K): N 119.305 119.305 120.080 -0.775 RESID 25 (K): HA 4.226 4.226 4.648 -0.422 RESID 25 (K): C 179.741 179.741 174.741 5.000 RESID 25 (K): CA 56.405 56.405 54.808 1.597 RESID 25 (K): CB 34.069 34.069 34.555 -0.486 RESID 25 (K): H 8.771 8.771 8.218 0.553 RESID 26 (H): N 122.542 122.542 121.327 1.215 RESID 26 (H): HA 5.015 5.015 4.590 0.425 RESID 26 (H): C 176.472 176.472 174.947 1.525 RESID 26 (H): CA 56.321 56.321 55.976 0.345 RESID 26 (H): CB 31.291 31.291 30.315 0.976 RESID 26 (H): H 8.819 8.819 8.666 0.153 RESID 27 (K): N 126.438 126.438 126.261 0.177 RESID 27 (K): HA 4.640 4.640 4.483 0.157 RESID 27 (K): CA 55.438 55.438 55.831 -0.393 RESID 27 (K): H 8.140 8.140 8.085 0.055 RESID 28 (T): HA 3.037 3.037 4.057 -1.020 RESID 28 (T): C 172.334 172.334 173.086 -0.752 RESID 28 (T): CA 66.405 66.405 63.092 3.313 RESID 28 (T): CB 69.165 69.165 68.262 0.903 RESID 28 (T): H 7.895 7.895 9.012 -1.117 RESID 29 (G): N 100.174 100.174 104.894 -4.720 RESID 29 (G): CA 37.770 37.770 43.796 -6.026 RESID 29 (G): H 6.934 6.934 7.818 -0.884 RESID 30 (P): HA 3.711 3.711 4.556 -0.845 RESID 30 (P): C 178.203 178.203 175.831 2.372 RESID 30 (P): CA 60.233 60.233 61.649 -1.416 RESID 30 (P): CB 29.826 29.826 32.700 -2.874 RESID 31 (N): N 127.641 127.641 119.602 8.039 RESID 31 (N): HA 5.911 5.911 4.525 1.386 RESID 31 (N): C 177.382 177.382 175.535 1.847 RESID 31 (N): CA 56.396 56.396 53.039 3.357 RESID 31 (N): CB 41.700 41.700 38.730 2.970 RESID 31 (N): H 11.549 11.549 8.500 3.049 RESID 32 (L): N 122.593 122.593 120.846 1.747 RESID 32 (L): HA 4.966 4.966 4.292 0.674 RESID 32 (L): C 175.707 175.707 176.454 -0.747 RESID 32 (L): CA 54.644 54.644 53.317 1.327 RESID 32 (L): CB 44.788 44.788 40.702 4.086 RESID 32 (L): H 9.534 9.534 8.341 1.193 RESID 33 (H): N 120.713 120.713 119.109 1.604 RESID 33 (H): C 178.262 178.262 176.714 1.548 RESID 33 (H): CA 61.802 61.802 56.628 5.174 RESID 33 (H): H 8.070 8.070 7.555 0.515 RESID 34 (G): N 115.406 115.406 113.709 1.697 RESID 34 (G): C 174.580 174.580 174.853 -0.273 RESID 34 (G): CA 46.358 46.358 45.944 0.414 RESID 34 (G): H 8.969 8.969 8.707 0.262 RESID 35 (L): N 117.613 117.613 120.725 -3.112 RESID 35 (L): HA 3.593 3.593 4.299 -0.706 RESID 35 (L): C 177.238 177.238 177.305 -0.067 RESID 35 (L): CA 58.403 58.403 57.740 0.663 RESID 35 (L): CB 44.635 44.635 42.197 2.438 RESID 35 (L): H 7.114 7.114 7.878 -0.764 RESID 36 (F): N 112.666 112.666 116.176 -3.510 RESID 36 (F): HA 3.751 3.751 4.498 -0.747 RESID 36 (F): C 177.954 177.954 176.644 1.310 RESID 36 (F): CA 60.461 60.461 59.932 0.529 RESID 36 (F): CB 37.505 37.505 37.081 0.424 RESID 36 (F): H 8.604 8.604 8.257 0.347 RESID 37 (G): N 111.885 111.885 112.253 -0.368 RESID 37 (G): C 173.567 173.567 173.975 -0.408 RESID 37 (G): CA 45.263 45.263 44.679 0.584 RESID 37 (G): H 9.282 9.282 8.633 0.649 RESID 38 (R): N 124.259 124.259 122.179 2.080 RESID 38 (R): HA 4.618 4.618 4.322 0.296 RESID 38 (R): C 175.127 175.127 175.497 -0.370 RESID 38 (R): CA 55.524 55.524 55.494 0.030 RESID 38 (R): CB 33.658 33.658 31.336 2.322 RESID 38 (R): H 8.166 8.166 8.310 -0.144 RESID 39 (K): N 121.624 121.624 121.261 0.363 RESID 39 (K): HA 4.875 4.875 3.764 1.111 RESID 39 (K): C 177.594 177.594 176.271 1.323 RESID 39 (K): CA 55.876 55.876 55.634 0.242 RESID 39 (K): CB 33.873 33.873 33.204 0.669 RESID 39 (K): H 8.066 8.066 8.143 -0.077 RESID 40 (T): N 109.499 109.499 110.999 -1.500 RESID 40 (T): HA 4.139 4.139 4.091 0.048 RESID 40 (T): C 176.908 176.908 175.038 1.870 RESID 40 (T): CA 61.858 61.858 62.860 -1.002 RESID 40 (T): CB 69.194 69.194 69.152 0.042 RESID 40 (T): H 7.543 7.543 7.687 -0.144 RESID 41 (G): N 109.984 109.984 109.843 0.141 RESID 41 (G): C 174.930 174.930 173.523 1.407 RESID 41 (G): CA 46.206 46.206 45.433 0.773 RESID 41 (G): H 9.139 9.139 8.926 0.213 RESID 42 (Q): N 113.478 113.478 117.686 -4.208 RESID 42 (Q): HA 4.401 4.401 4.330 0.071 RESID 42 (Q): C 175.969 175.969 175.117 0.852 RESID 42 (Q): CA 54.940 54.940 55.099 -0.160 RESID 42 (Q): CB 30.233 30.233 30.388 -0.155 RESID 42 (Q): H 7.683 7.683 8.299 -0.616 RESID 43 (A): N 125.988 125.988 124.893 1.095 RESID 43 (A): HA 4.756 4.756 4.638 0.118 RESID 43 (A): CA 51.910 51.910 50.776 1.134 RESID 43 (A): CB 19.032 19.032 18.886 0.146 RESID 43 (A): H 8.037 8.037 8.209 -0.172 RESID 45 (G): C 172.874 172.874 172.637 0.237 RESID 45 (G): CA 46.173 46.173 44.710 1.463 RESID 45 (G): H 8.898 8.898 8.163 0.735 RESID 46 (F): N 120.026 120.026 122.613 -2.587 RESID 46 (F): HA 3.640 3.640 4.538 -0.898 RESID 46 (F): C 173.430 173.430 175.117 -1.687 RESID 46 (F): CA 56.857 56.857 57.186 -0.329 RESID 46 (F): CB 40.298 40.298 40.940 -0.641 RESID 46 (F): H 6.831 6.831 8.060 -1.229 RESID 47 (T): N 124.028 124.028 122.765 1.263 RESID 47 (T): HA 3.745 3.745 4.110 -0.365 RESID 47 (T): C 171.710 171.710 173.682 -1.972 RESID 47 (T): CA 61.398 61.398 61.863 -0.465 RESID 47 (T): CB 67.744 67.744 67.570 0.174 RESID 47 (T): H 6.703 6.703 7.107 -0.404 RESID 48 (Y): N 127.004 127.004 126.518 0.486 RESID 48 (Y): HA 4.079 4.079 4.513 -0.434 RESID 48 (Y): C 178.877 178.877 176.794 2.083 RESID 48 (Y): CA 57.975 57.975 59.669 -1.694 RESID 48 (Y): CB 41.924 41.924 39.321 2.603 RESID 48 (Y): H 7.958 7.958 7.774 0.184 RESID 49 (T): N 112.939 112.939 111.797 1.142 RESID 49 (T): HA 4.134 4.134 4.537 -0.403 RESID 49 (T): C 176.431 176.431 175.516 0.915 RESID 49 (T): CA 62.520 62.520 60.464 2.056 RESID 49 (T): CB 71.711 71.711 71.920 -0.209 RESID 49 (T): H 9.604 9.604 8.555 1.049 RESID 50 (D): N 123.168 123.168 121.412 1.756 RESID 50 (D): HA 4.220 4.220 4.252 -0.032 RESID 50 (D): C 178.458 178.458 177.598 0.860 RESID 50 (D): CA 57.728 57.728 57.642 0.086 RESID 50 (D): CB 39.986 39.986 40.154 -0.168 RESID 50 (D): H 8.830 8.830 9.015 -0.185 RESID 51 (A): N 120.162 120.162 122.003 -1.841 RESID 51 (A): HA 4.155 4.155 4.053 0.102 RESID 51 (A): C 180.119 180.119 178.969 1.150 RESID 51 (A): CA 55.626 55.626 54.748 0.878 RESID 51 (A): CB 19.406 19.406 18.514 0.892 RESID 51 (A): H 8.043 8.043 8.443 -0.400 RESID 52 (N): N 117.588 117.588 115.488 2.100 RESID 52 (N): HA 4.661 4.661 4.683 -0.022 RESID 52 (N): C 179.386 179.386 177.936 1.450 RESID 52 (N): CA 55.377 55.377 55.106 0.271 RESID 52 (N): CB 40.692 40.692 38.694 1.998 RESID 52 (N): H 8.548 8.548 7.666 0.882 RESID 53 (K): N 121.697 121.697 120.328 1.369 RESID 53 (K): HA 3.723 3.723 4.142 -0.419 RESID 53 (K): C 177.884 177.884 177.493 0.391 RESID 53 (K): CA 59.869 59.869 57.713 2.156 RESID 53 (K): CB 32.737 32.737 32.443 0.294 RESID 53 (K): H 8.617 8.617 8.266 0.351 RESID 54 (N): N 113.128 113.128 116.534 -3.406 RESID 54 (N): HA 4.715 4.715 4.541 0.174 RESID 54 (N): C 176.487 176.487 175.124 1.363 RESID 54 (N): CA 53.587 53.587 53.995 -0.408 RESID 54 (N): CB 39.383 39.383 38.651 0.732 RESID 54 (N): H 8.155 8.155 7.888 0.267 RESID 55 (K): N 121.902 121.902 116.712 5.190 RESID 55 (K): HA 4.247 4.247 3.800 0.447 RESID 55 (K): C 178.095 178.095 177.259 0.836 RESID 55 (K): CA 58.631 58.631 56.863 1.768 RESID 55 (K): CB 30.548 30.548 29.548 1.000 RESID 55 (K): H 6.992 6.992 7.372 -0.380 RESID 56 (G): N 103.464 103.464 107.278 -3.814 RESID 56 (G): C 174.871 174.871 173.610 1.261 RESID 56 (G): CA 47.054 47.054 46.129 0.925 RESID 56 (G): H 7.814 7.814 8.392 -0.578 RESID 57 (I): N 111.554 111.554 114.553 -2.999 RESID 57 (I): HA 4.463 4.463 4.436 0.027 RESID 57 (I): C 174.390 174.390 173.660 0.730 RESID 57 (I): CA 58.054 58.054 59.029 -0.975 RESID 57 (I): CB 41.305 41.305 40.553 0.752 RESID 57 (I): H 6.520 6.520 7.154 -0.634 RESID 58 (T): N 116.798 116.798 115.956 0.842 RESID 58 (T): HA 4.123 4.123 4.205 -0.082 RESID 58 (T): C 175.074 175.074 174.422 0.652 RESID 58 (T): CA 62.197 62.197 61.716 0.481 RESID 58 (T): CB 70.074 70.074 69.728 0.346 RESID 58 (T): H 8.234 8.234 8.192 0.042 RESID 59 (W): N 129.587 129.587 126.794 2.793 RESID 59 (W): HA 4.654 4.654 4.400 0.254 RESID 59 (W): C 174.014 174.014 175.736 -1.722 RESID 59 (W): CA 57.586 57.586 56.526 1.060 RESID 59 (W): CB 30.013 30.013 28.609 1.404 RESID 59 (W): H 8.719 8.719 7.996 0.723 RESID 60 (K): N 120.541 120.541 122.213 -1.672 RESID 60 (K): HA 4.267 4.267 4.718 -0.451 RESID 60 (K): C 174.984 174.984 176.901 -1.917 RESID 60 (K): CA 55.062 55.062 55.113 -0.051 RESID 60 (K): CB 34.414 34.414 35.369 -0.955 RESID 60 (K): H 7.963 7.963 8.798 -0.835 RESID 61 (E): N 123.394 123.394 121.119 2.275 RESID 61 (E): HA 3.605 3.605 4.293 -0.688 RESID 61 (E): C 178.295 178.295 178.114 0.181 RESID 61 (E): CA 63.716 63.716 60.162 3.554 RESID 61 (E): CB 28.912 28.912 29.839 -0.927 RESID 61 (E): H 10.495 10.495 8.941 1.554 RESID 62 (E): N 114.897 114.897 116.954 -2.057 RESID 62 (E): HA 3.923 3.923 4.214 -0.291 RESID 62 (E): C 179.891 179.891 178.879 1.012 RESID 62 (E): CA 61.030 61.030 59.562 1.468 RESID 62 (E): CB 29.784 29.784 29.024 0.760 RESID 62 (E): H 9.539 9.539 8.583 0.956 RESID 63 (T): N 108.917 108.917 112.177 -3.260 RESID 63 (T): HA 4.334 4.334 4.115 0.219 RESID 63 (T): C 177.676 177.676 176.375 1.301 RESID 63 (T): CA 63.270 63.270 65.526 -2.256 RESID 63 (T): CB 69.394 69.394 68.426 0.968 RESID 63 (T): H 7.020 7.020 8.375 -1.355 RESID 64 (L): N 122.453 122.453 120.547 1.906 RESID 64 (L): HA 3.795 3.795 4.000 -0.205 RESID 64 (L): C 178.677 178.677 178.594 0.083 RESID 64 (L): CA 58.403 58.403 57.197 1.206 RESID 64 (L): CB 42.505 42.505 41.705 0.800 RESID 64 (L): H 8.486 8.486 7.417 1.069 RESID 65 (M): N 118.821 118.821 118.786 0.035 RESID 65 (M): HA 3.612 3.612 3.892 -0.280 RESID 65 (M): C 177.829 177.829 178.377 -0.548 RESID 65 (M): CA 58.337 58.337 59.781 -1.444 RESID 65 (M): CB 32.070 32.070 32.044 0.026 RESID 65 (M): H 8.201 8.201 7.410 0.791 RESID 66 (E): N 118.013 118.013 117.717 0.296 RESID 66 (E): HA 4.329 4.329 3.962 0.367 RESID 66 (E): C 177.843 177.843 178.784 -0.941 RESID 66 (E): CA 58.500 58.500 59.081 -0.581 RESID 66 (E): CB 31.176 31.176 29.269 1.907 RESID 66 (E): H 6.614 6.614 7.689 -1.075 RESID 67 (Y): N 121.476 121.476 118.776 2.700 RESID 67 (Y): HA 3.958 3.958 4.379 -0.421 RESID 67 (Y): C 177.174 177.174 177.265 -0.091 RESID 67 (Y): CA 60.431 60.431 60.404 0.027 RESID 67 (Y): CB 40.597 40.597 38.617 1.980 RESID 67 (Y): H 8.055 8.055 7.052 1.003 RESID 68 (L): N 111.349 111.349 117.473 -6.124 RESID 68 (L): HA 2.573 2.573 3.991 -1.418 RESID 68 (L): C 176.974 176.974 178.044 -1.070 RESID 68 (L): CA 55.952 55.952 56.599 -0.647 RESID 68 (L): CB 29.589 29.589 42.018 -12.429 RESID 68 (L): H 8.057 8.057 8.360 -0.303 RESID 69 (E): N 119.386 119.386 117.006 2.380 RESID 69 (E): HA 3.823 3.823 4.562 -0.739 RESID 69 (E): C 176.671 176.671 176.240 0.431 RESID 69 (E): CA 58.972 58.972 56.519 2.453 RESID 69 (E): CB 29.991 29.991 30.172 -0.182 RESID 69 (E): H 6.780 6.780 8.022 -1.242 RESID 70 (N): N 105.939 105.939 115.994 -10.055 RESID 70 (N): HA 4.335 4.335 4.863 -0.528 RESID 70 (N): CA 52.079 52.079 52.303 -0.225 RESID 70 (N): CB 38.200 38.200 38.908 -0.708 RESID 70 (N): H 6.648 6.648 7.177 -0.529 RESID 71 (P): HA 5.411 5.411 3.276 2.135 RESID 71 (P): C 178.905 178.905 178.104 0.801 RESID 71 (P): CA 68.134 68.134 64.568 3.566 RESID 71 (P): CB 34.099 34.099 31.683 2.416 RESID 72 (K): N 115.879 115.879 117.941 -2.062 RESID 72 (K): HA 5.203 5.203 4.110 1.093 RESID 72 (K): C 178.668 178.668 178.254 0.414 RESID 72 (K): CA 59.533 59.533 59.164 0.368 RESID 72 (K): CB 33.194 33.194 32.195 0.999 RESID 72 (K): H 9.396 9.396 8.121 1.275 RESID 73 (K): N 119.836 119.836 117.998 1.838 RESID 73 (K): HA 4.453 4.453 4.107 0.346 RESID 73 (K): C 179.369 179.369 178.842 0.527 RESID 73 (K): CA 58.516 58.516 58.788 -0.272 RESID 73 (K): CB 33.855 33.855 32.266 1.589 RESID 73 (K): H 7.781 7.781 7.855 -0.074 RESID 74 (Y): N 120.782 120.782 118.578 2.204 RESID 74 (Y): HA 4.732 4.732 4.348 0.385 RESID 74 (Y): C 176.660 176.660 176.183 0.477 RESID 74 (Y): CA 62.128 62.128 61.127 1.001 RESID 74 (Y): CB 40.920 40.920 39.987 0.933 RESID 74 (Y): H 8.096 8.096 7.855 0.241 RESID 75 (I): N 115.452 115.452 117.121 -1.669 RESID 75 (I): CA 60.018 60.018 58.721 1.297 RESID 75 (I): H 9.422 9.422 7.568 1.854 RESID 76 (P): HA 5.179 5.179 4.394 0.785 RESID 76 (P): C 179.422 179.422 177.615 1.807 RESID 76 (P): CA 64.964 64.964 64.212 0.752 RESID 76 (P): CB 31.841 31.841 31.880 -0.039 RESID 77 (G): N 111.897 111.897 113.100 -1.203 RESID 77 (G): C 176.491 176.491 174.229 2.262 RESID 77 (G): CA 45.161 45.161 44.832 0.329 RESID 77 (G): H 9.324 9.324 8.346 0.978 RESID 78 (T): N 115.453 115.453 116.526 -1.073 RESID 78 (T): HA 5.253 5.253 4.369 0.884 RESID 78 (T): C 173.519 173.519 174.712 -1.193 RESID 78 (T): CA 62.269 62.269 62.083 0.187 RESID 78 (T): CB 71.000 71.000 69.900 1.100 RESID 78 (T): H 8.977 8.977 7.740 1.237 RESID 79 (K): N 124.047 124.047 128.537 -4.490 RESID 79 (K): HA 4.906 4.906 4.422 0.484 RESID 79 (K): C 175.167 175.167 175.230 -0.063 RESID 79 (K): CA 55.692 55.692 55.877 -0.185 RESID 79 (K): CB 32.367 32.367 31.742 0.625 RESID 79 (K): H 8.233 8.233 8.834 -0.601 RESID 80 (M): N 123.146 123.146 122.742 0.404 RESID 80 (M): HA 2.801 2.801 4.656 -1.855 RESID 80 (M): C 175.469 175.469 173.636 1.833 RESID 80 (M): CA 64.697 64.697 55.658 9.039 RESID 80 (M): CB 33.818 33.818 34.434 -0.616 RESID 80 (M): H 9.208 9.208 7.942 1.266 RESID 81 (I): N 135.607 135.607 127.330 8.277 RESID 81 (I): HA 5.050 5.050 4.412 0.638 RESID 81 (I): C 175.576 175.576 174.818 0.758 RESID 81 (I): CA 61.361 61.361 61.574 -0.213 RESID 81 (I): CB 35.892 35.892 38.218 -2.326 RESID 81 (I): H 8.516 8.516 8.426 0.090 RESID 82 (F): N 126.603 126.603 127.788 -1.185 RESID 82 (F): HA 3.520 3.520 4.906 -1.386 RESID 82 (F): CA 59.849 59.849 57.728 2.120 RESID 82 (F): CB 44.420 44.420 39.822 4.598 RESID 82 (F): H 8.928 8.928 8.294 0.634 RESID 83 (A): CB 40.141 40.141 19.665 20.476 RESID 84 (G): N 100.443 100.443 109.621 -9.178 RESID 84 (G): C 172.206 172.206 173.811 -1.605 RESID 84 (G): CA 43.506 43.506 44.103 -0.597 RESID 84 (G): H 4.719 4.719 8.065 -3.346 RESID 85 (I): N 121.145 121.145 120.529 0.616 RESID 85 (I): HA 3.841 3.841 3.913 -0.072 RESID 85 (I): C 175.135 175.135 176.240 -1.105 RESID 85 (I): CA 59.341 59.341 62.417 -3.076 RESID 85 (I): CB 39.221 39.221 38.985 0.236 RESID 85 (I): H 7.972 7.972 8.453 -0.481 RESID 86 (K): N 127.686 127.686 124.947 2.739 RESID 86 (K): HA 3.935 3.935 4.426 -0.491 RESID 86 (K): C 178.878 178.878 177.202 1.676 RESID 86 (K): CA 58.742 58.742 57.303 1.439 RESID 86 (K): CB 32.805 32.805 33.722 -0.917 RESID 86 (K): H 8.407 8.407 8.438 -0.031 RESID 87 (K): N 120.624 120.624 120.729 -0.105 RESID 87 (K): HA 4.125 4.125 4.477 -0.352 RESID 87 (K): CA 57.666 57.666 55.478 2.188 RESID 87 (K): H 8.192 8.192 8.481 -0.289 RESID 88 (K): N 129.496 129.496 124.664 4.832 RESID 88 (K): HA 3.470 3.470 4.102 -0.632 RESID 88 (K): C 178.422 178.422 178.138 0.284 RESID 88 (K): CA 60.893 60.893 60.291 0.602 RESID 88 (K): CB 32.773 32.773 32.093 0.680 RESID 88 (K): H 8.953 8.953 9.031 -0.078 RESID 89 (T): N 110.431 110.431 110.809 -0.378 RESID 89 (T): HA 3.886 3.886 4.111 -0.225 RESID 89 (T): C 176.160 176.160 176.825 -0.665 RESID 89 (T): CA 65.219 65.219 65.144 0.075 RESID 89 (T): CB 68.202 68.202 68.384 -0.182 RESID 89 (T): H 8.168 8.168 8.243 -0.075 RESID 90 (E): N 119.164 119.164 122.444 -3.280 RESID 90 (E): HA 3.942 3.942 4.007 -0.065 RESID 90 (E): C 178.756 178.756 178.877 -0.121 RESID 90 (E): CA 58.680 58.680 60.210 -1.530 RESID 90 (E): CB 30.317 30.317 29.499 0.818 RESID 90 (E): H 6.051 6.051 8.461 -2.410 RESID 91 (R): N 117.465 117.465 117.139 0.326 RESID 91 (R): HA 3.179 3.179 4.128 -0.949 RESID 91 (R): C 177.637 177.637 178.457 -0.820 RESID 91 (R): CA 61.720 61.720 59.144 2.576 RESID 91 (R): CB 31.311 31.311 29.909 1.402 RESID 91 (R): H 7.096 7.096 7.472 -0.376 RESID 92 (E): N 118.048 118.048 121.069 -3.021 RESID 92 (E): HA 3.533 3.533 4.080 -0.547 RESID 92 (E): C 180.174 180.174 178.649 1.525 RESID 92 (E): CA 59.783 59.783 59.512 0.271 RESID 92 (E): CB 29.837 29.837 29.198 0.639 RESID 92 (E): H 8.252 8.252 8.770 -0.518 RESID 93 (D): N 123.093 123.093 119.917 3.176 RESID 93 (D): HA 4.454 4.454 4.481 -0.027 RESID 93 (D): C 177.791 177.791 178.931 -1.140 RESID 93 (D): CA 58.371 58.371 57.171 1.200 RESID 93 (D): CB 39.567 39.567 40.455 -0.888 RESID 93 (D): H 8.177 8.177 8.436 -0.259 RESID 94 (L): N 121.052 121.052 121.283 -0.231 RESID 94 (L): HA 3.772 3.772 4.216 -0.444 RESID 94 (L): C 178.413 178.413 178.654 -0.241 RESID 94 (L): CA 58.472 58.472 57.941 0.531 RESID 94 (L): CB 41.515 41.515 42.014 -0.499 RESID 94 (L): H 7.942 7.942 7.845 0.097 RESID 95 (I): N 119.807 119.807 119.329 0.478 RESID 95 (I): HA 3.070 3.070 3.818 -0.748 RESID 95 (I): C 176.377 176.377 177.493 -1.116 RESID 95 (I): CA 66.087 66.087 65.554 0.533 RESID 95 (I): CB 37.798 37.798 37.632 0.166 RESID 95 (I): H 8.388 8.388 8.460 -0.072 RESID 96 (A): N 123.152 123.152 123.485 -0.333 RESID 96 (A): HA 3.891 3.891 3.908 -0.017 RESID 96 (A): C 180.944 180.944 179.037 1.907 RESID 96 (A): CA 55.411 55.411 55.257 0.154 RESID 96 (A): CB 17.600 17.600 18.149 -0.549 RESID 96 (A): H 7.768 7.768 8.283 -0.515 RESID 97 (Y): N 118.271 118.271 119.864 -1.593 RESID 97 (Y): HA 4.124 4.124 4.135 -0.011 RESID 97 (Y): C 176.502 176.502 177.401 -0.899 RESID 97 (Y): CA 62.043 62.043 61.342 0.701 RESID 97 (Y): CB 37.649 37.649 38.771 -1.122 RESID 97 (Y): H 7.909 7.909 7.969 -0.060 RESID 98 (L): N 119.198 119.198 120.139 -0.941 RESID 98 (L): HA 3.317 3.317 3.513 -0.196 RESID 98 (L): C 179.347 179.347 179.259 0.088 RESID 98 (L): CA 57.975 57.975 58.291 -0.317 RESID 98 (L): CB 42.100 42.100 41.679 0.421 RESID 98 (L): H 8.706 8.706 8.619 0.087 RESID 99 (K): N 124.160 124.160 118.035 6.125 RESID 99 (K): HA 2.469 2.469 3.410 -0.941 RESID 99 (K): C 177.135 177.135 177.928 -0.793 RESID 99 (K): CA 59.569 59.569 58.965 0.604 RESID 99 (K): CB 32.273 32.273 32.027 0.246 RESID 99 (K): H 8.801 8.801 7.990 0.811 RESID 100 (K): N 117.416 117.416 115.878 1.538 RESID 100 (K): HA 4.058 4.058 4.144 -0.086 RESID 100 (K): C 178.925 178.925 177.262 1.663 RESID 100 (K): CA 58.206 58.206 58.013 0.193 RESID 100 (K): CB 33.716 33.716 32.821 0.895 RESID 100 (K): H 6.728 6.728 7.184 -0.456 RESID 101 (A): N 119.942 119.942 120.815 -0.873 RESID 101 (A): HA 4.017 4.017 4.214 -0.197 RESID 101 (A): C 180.023 180.023 179.355 0.668 RESID 101 (A): CA 55.191 55.191 54.335 0.856 RESID 101 (A): CB 19.281 19.281 18.164 1.117 RESID 101 (A): H 8.600 8.600 7.785 0.815 RESID 102 (T): N 102.435 102.435 111.389 -8.954 RESID 102 (T): HA 4.580 4.580 4.264 0.316 RESID 102 (T): C 173.419 173.419 175.690 -2.271 RESID 102 (T): CA 62.434 62.434 64.198 -1.764 RESID 102 (T): CB 69.700 69.700 68.638 1.062 RESID 102 (T): H 7.874 7.874 8.344 -0.470 RESID 103 (N): N 119.206 119.206 117.643 1.563 RESID 103 (N): HA 4.922 4.922 4.766 0.156 RESID 103 (N): C 174.247 174.247 174.508 -0.261 RESID 103 (N): CA 53.053 53.053 54.419 -1.366 RESID 103 (N): CB 42.095 42.095 39.549 2.546 RESID 103 (N): H 7.110 7.110 8.587 -1.477 N HA C CA CB H RESID 3 (V): -0.594 -0.429 1.021 0.681 0.421 0.357 RESID 4 (E): 1.092 -0.165 1.347 -0.871 0.941 -0.621 RESID 5 (K): 1.677 -0.327 1.664 1.520 1.038 0.209 RESID 6 (G): 0.394 ----- -0.998 0.380 ----- -0.037 RESID 7 (K): 2.518 -0.594 -0.334 0.721 -0.128 0.416 RESID 8 (K): -1.390 -0.252 0.652 0.651 0.644 -0.651 RESID 9 (I): -1.069 -0.458 -0.566 0.398 -0.135 -0.407 RESID 10 (F): 0.036 -0.905 1.856 2.084 0.611 0.821 RESID 11 (V): 4.383 0.604 1.389 1.689 1.206 1.180 RESID 12 (Q): 1.889 -0.091 1.172 2.100 0.532 0.268 RESID 13 (K): -5.714 -0.119 -0.376 -1.440 0.838 0.392 RESID 14 (C): -1.159 -0.271 2.203 -3.906 9.357 0.450 RESID 15 (A): 0.683 2.283 -0.920 1.081 3.304 0.395 RESID 16 (Q): 0.102 0.761 1.421 1.332 0.386 1.487 RESID 17 (C): -0.466 1.051 2.844 1.391 8.531 1.749 RESID 18 (X): -9879.620 ----- -9821.230 -9921.720 ----- -9987.300 RESID 19 (T): 2.191 1.555 1.422 -1.051 1.919 1.766 RESID 20 (V): -4.968 1.216 ----- -1.231 3.744 0.546 RESID 21 (E): ----- -0.169 3.041 3.971 -0.681 1.659 RESID 22 (K): 0.496 -0.070 1.414 0.626 -0.225 0.988 RESID 23 (G): 5.272 ----- 0.851 0.755 ----- 1.887 RESID 24 (G): -0.615 ----- -0.034 0.357 ----- 0.303 RESID 25 (K): -0.775 -0.422 5.000 1.597 -0.486 0.553 RESID 26 (H): 1.215 0.425 1.525 0.345 0.976 0.153 RESID 27 (K): 0.177 0.157 ----- -0.393 ----- 0.055 RESID 28 (T): ----- -1.020 -0.752 3.313 0.903 -1.117 RESID 29 (G): -4.720 ----- ----- -6.026 ----- -0.884 RESID 30 (P): ----- -0.845 2.372 -1.416 -2.874 ----- RESID 31 (N): 8.039 1.386 1.847 3.357 2.970 3.049 RESID 32 (L): 1.747 0.674 -0.747 1.327 4.086 1.193 RESID 33 (H): 1.604 ----- 1.548 5.174 ----- 0.515 RESID 34 (G): 1.697 ----- -0.273 0.414 ----- 0.262 RESID 35 (L): -3.112 -0.706 -0.067 0.663 2.438 -0.764 RESID 36 (F): -3.510 -0.747 1.310 0.529 0.424 0.347 RESID 37 (G): -0.368 ----- -0.408 0.584 ----- 0.649 RESID 38 (R): 2.080 0.296 -0.370 0.030 2.322 -0.144 RESID 39 (K): 0.363 1.111 1.323 0.242 0.669 -0.077 RESID 40 (T): -1.500 0.048 1.870 -1.002 0.042 -0.144 RESID 41 (G): 0.141 ----- 1.407 0.773 ----- 0.213 RESID 42 (Q): -4.208 0.071 0.852 -0.160 -0.155 -0.616 RESID 43 (A): 1.095 0.118 ----- 1.134 0.146 -0.172 RESID 45 (G): ----- ----- 0.237 1.463 ----- 0.735 RESID 46 (F): -2.587 -0.898 -1.687 -0.329 -0.641 -1.229 RESID 47 (T): 1.263 -0.365 -1.972 -0.465 0.174 -0.404 RESID 48 (Y): 0.486 -0.434 2.083 -1.694 2.603 0.184 RESID 49 (T): 1.142 -0.403 0.915 2.056 -0.209 1.049 RESID 50 (D): 1.756 -0.032 0.860 0.086 -0.168 -0.185 RESID 51 (A): -1.841 0.102 1.150 0.878 0.892 -0.400 RESID 52 (N): 2.100 -0.022 1.450 0.271 1.998 0.882 RESID 53 (K): 1.369 -0.419 0.391 2.156 0.294 0.351 RESID 54 (N): -3.406 0.174 1.363 -0.408 0.732 0.267 RESID 55 (K): 5.190 0.447 0.836 1.768 1.000 -0.380 RESID 56 (G): -3.814 ----- 1.261 0.925 ----- -0.578 RESID 57 (I): -2.999 0.027 0.730 -0.975 0.752 -0.634 RESID 58 (T): 0.842 -0.082 0.652 0.481 0.346 0.042 RESID 59 (W): 2.793 0.254 -1.722 1.060 1.404 0.723 RESID 60 (K): -1.672 -0.451 -1.917 -0.051 -0.955 -0.835 RESID 61 (E): 2.275 -0.688 0.181 3.554 -0.927 1.554 RESID 62 (E): -2.057 -0.291 1.012 1.468 0.760 0.956 RESID 63 (T): -3.260 0.219 1.301 -2.256 0.968 -1.355 RESID 64 (L): 1.906 -0.205 0.083 1.206 0.800 1.069 RESID 65 (M): 0.035 -0.280 -0.548 -1.444 0.026 0.791 RESID 66 (E): 0.296 0.367 -0.941 -0.581 1.907 -1.075 RESID 67 (Y): 2.700 -0.421 -0.091 0.027 1.980 1.003 RESID 68 (L): -6.124 -1.418 -1.070 -0.647 -12.429 -0.303 RESID 69 (E): 2.380 -0.739 0.431 2.453 -0.182 -1.242 RESID 70 (N): -10.055 -0.528 ----- -0.225 -0.708 -0.529 RESID 71 (P): ----- 2.135 0.801 3.566 2.416 ----- RESID 72 (K): -2.062 1.093 0.414 0.368 0.999 1.275 RESID 73 (K): 1.838 0.346 0.527 -0.272 1.589 -0.074 RESID 74 (Y): 2.204 0.385 0.477 1.001 0.933 0.241 RESID 75 (I): -1.669 ----- ----- 1.297 ----- 1.854 RESID 76 (P): ----- 0.785 1.807 0.752 -0.039 ----- RESID 77 (G): -1.203 ----- 2.262 0.329 ----- 0.978 RESID 78 (T): -1.073 0.884 -1.193 0.187 1.100 1.237 RESID 79 (K): -4.490 0.484 -0.063 -0.185 0.625 -0.601 RESID 80 (M): 0.404 -1.855 1.833 9.039 -0.616 1.266 RESID 81 (I): 8.277 0.638 0.758 -0.213 -2.326 0.090 RESID 82 (F): -1.185 -1.386 ----- 2.120 4.598 0.634 RESID 83 (A): ----- ----- ----- ----- 20.476 ----- RESID 84 (G): -9.178 ----- -1.605 -0.597 ----- -3.346 RESID 85 (I): 0.616 -0.072 -1.105 -3.076 0.236 -0.481 RESID 86 (K): 2.739 -0.491 1.676 1.439 -0.917 -0.031 RESID 87 (K): -0.105 -0.352 ----- 2.188 ----- -0.289 RESID 88 (K): 4.832 -0.632 0.284 0.602 0.680 -0.078 RESID 89 (T): -0.378 -0.225 -0.665 0.075 -0.182 -0.075 RESID 90 (E): -3.280 -0.065 -0.121 -1.530 0.818 -2.410 RESID 91 (R): 0.326 -0.949 -0.820 2.576 1.402 -0.376 RESID 92 (E): -3.021 -0.547 1.525 0.271 0.639 -0.518 RESID 93 (D): 3.176 -0.027 -1.140 1.200 -0.888 -0.259 RESID 94 (L): -0.231 -0.444 -0.241 0.531 -0.499 0.097 RESID 95 (I): 0.478 -0.748 -1.116 0.533 0.166 -0.072 RESID 96 (A): -0.333 -0.017 1.907 0.154 -0.549 -0.515 RESID 97 (Y): -1.593 -0.011 -0.899 0.701 -1.122 -0.060 RESID 98 (L): -0.941 -0.196 0.088 -0.317 0.421 0.087 RESID 99 (K): 6.125 -0.941 -0.793 0.604 0.246 0.811 RESID 100 (K): 1.538 -0.086 1.663 0.193 0.895 -0.456 RESID 101 (A): -0.873 -0.197 0.668 0.856 1.117 0.815 RESID 102 (T): -8.954 0.316 -2.271 -1.764 1.062 -0.470 RESID 103 (N): 1.563 0.156 -0.261 -1.366 2.546 -1.477 DATA CS_STAT_INFO N RMS: 1019.010 ppm Count: 94 Average Difference: 105.216 +/- 1018.998 ppm DATA CS_STAT_INFO HA RMS: 0.694 ppm Count: 108 Average Difference: 0.055 +/- 0.695 ppm DATA CS_STAT_INFO C RMS: 1023.935 ppm Count: 92 Average Difference: 106.274 +/- 1023.986 ppm DATA CS_STAT_INFO CA RMS: 992.174 ppm Count: 100 Average Difference: 98.681 +/- 992.228 ppm DATA CS_STAT_INFO CB RMS: 3.264 ppm Count: 85 Average Difference: -0.967 +/- 3.136 ppm DATA CS_STAT_INFO HN RMS: 1014.057 ppm Count: 97 Average Difference: 102.804 +/- 1014.074 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 120.972 4.355 RESID 2 (D): HA 4.746 4.746 4.903 -0.157 RESID 2 (D): C 176.061 176.061 175.677 0.384 RESID 2 (D): CA 53.144 53.144 53.912 -0.768 RESID 2 (D): CB 42.761 42.761 43.247 -0.486 RESID 2 (D): H 9.430 9.430 7.921 1.509 RESID 3 (V): N 124.442 124.442 124.945 -0.503 RESID 3 (V): HA 3.447 3.447 3.843 -0.396 RESID 3 (V): C 177.705 177.705 176.951 0.754 RESID 3 (V): CA 66.460 66.460 65.106 1.354 RESID 3 (V): CB 32.669 32.669 32.302 0.367 RESID 3 (V): H 8.549 8.549 8.648 -0.099 RESID 4 (E): N 120.767 120.767 119.702 1.065 RESID 4 (E): HA 4.008 4.008 4.197 -0.189 RESID 4 (E): C 180.435 180.435 178.981 1.454 RESID 4 (E): CA 59.058 59.058 59.972 -0.915 RESID 4 (E): CB 29.700 29.700 28.720 0.980 RESID 4 (E): H 8.068 8.068 8.724 -0.656 RESID 5 (K): N 121.422 121.422 119.304 2.118 RESID 5 (K): HA 3.856 3.856 4.166 -0.310 RESID 5 (K): C 180.659 180.659 178.879 1.780 RESID 5 (K): CA 59.831 59.831 58.340 1.491 RESID 5 (K): CB 33.106 33.106 32.101 1.005 RESID 5 (K): H 8.022 8.022 8.340 -0.318 RESID 6 (G): N 107.678 107.678 107.902 -0.224 RESID 6 (G): C 174.426 174.426 175.415 -0.989 RESID 6 (G): CA 46.997 46.997 46.642 0.355 RESID 6 (G): H 8.587 8.587 8.641 -0.054 RESID 7 (K): N 124.439 124.439 122.069 2.370 RESID 7 (K): HA 2.232 2.232 2.571 -0.339 RESID 7 (K): C 177.774 177.774 178.007 -0.233 RESID 7 (K): CA 59.470 59.470 58.553 0.917 RESID 7 (K): CB 32.288 32.288 32.225 0.063 RESID 7 (K): H 7.978 7.978 7.582 0.396 RESID 8 (K): N 117.447 117.447 118.696 -1.249 RESID 8 (K): HA 3.850 3.850 4.100 -0.250 RESID 8 (K): C 179.607 179.607 178.956 0.651 RESID 8 (K): CA 59.706 59.706 59.064 0.642 RESID 8 (K): CB 32.498 32.498 31.864 0.634 RESID 8 (K): H 6.903 6.903 7.560 -0.657 RESID 9 (I): N 119.415 119.415 120.476 -1.061 RESID 9 (I): HA 3.480 3.480 3.938 -0.458 RESID 9 (I): C 177.247 177.247 177.859 -0.612 RESID 9 (I): CA 64.988 64.988 64.517 0.470 RESID 9 (I): CB 37.682 37.682 37.808 -0.126 RESID 9 (I): H 7.492 7.492 7.821 -0.329 RESID 10 (F): N 121.305 121.305 120.893 0.412 RESID 10 (F): HA 3.416 3.416 4.325 -0.909 RESID 10 (F): C 178.987 178.987 177.241 1.746 RESID 10 (F): CA 63.111 63.111 60.979 2.132 RESID 10 (F): CB 39.903 39.903 39.677 0.226 RESID 10 (F): H 8.371 8.371 7.523 0.848 RESID 11 (V): N 121.877 121.877 116.537 5.340 RESID 11 (V): HA 3.818 3.818 3.188 0.630 RESID 11 (V): C 177.919 177.919 176.530 1.389 RESID 11 (V): CA 66.838 66.838 65.262 1.576 RESID 11 (V): CB 32.371 32.371 31.612 0.759 RESID 11 (V): H 8.840 8.840 7.682 1.158 RESID 12 (Q): N 117.713 117.713 115.876 1.837 RESID 12 (Q): HA 4.107 4.107 4.219 -0.112 RESID 12 (Q): C 178.518 178.518 177.215 1.303 RESID 12 (Q): CA 58.951 58.951 56.865 2.086 RESID 12 (Q): CB 29.917 29.917 29.312 0.605 RESID 12 (Q): H 7.801 7.801 7.597 0.204 RESID 13 (K): N 112.840 112.840 119.190 -6.350 RESID 13 (K): HA 4.286 4.286 4.389 -0.103 RESID 13 (K): C 176.952 176.952 176.915 0.037 RESID 13 (K): CA 56.950 56.950 57.936 -0.986 RESID 13 (K): CB 35.089 35.089 33.867 1.222 RESID 13 (K): H 8.435 8.435 7.825 0.610 RESID 14 (C): N 115.465 115.465 116.181 -0.716 RESID 14 (C): HA 4.420 4.420 4.591 -0.171 RESID 14 (C): C 178.611 178.611 176.306 2.305 RESID 14 (C): CA 55.043 55.043 58.817 -3.774 RESID 14 (C): CB 37.820 37.820 28.722 9.098 RESID 14 (C): H 8.059 8.059 7.582 0.477 RESID 15 (A): N 123.801 123.801 123.112 0.689 RESID 15 (A): HA 5.926 5.926 3.614 2.312 RESID 15 (A): C 178.892 178.892 179.749 -0.857 RESID 15 (A): CA 55.549 55.549 54.489 1.060 RESID 15 (A): CB 20.741 20.741 17.368 3.373 RESID 15 (A): H 8.081 8.081 7.660 0.421 RESID 16 (Q): N 117.766 117.766 117.559 0.207 RESID 16 (Q): HA 4.677 4.677 3.904 0.773 RESID 16 (Q): C 178.004 178.004 176.509 1.495 RESID 16 (Q): CA 59.499 59.499 58.171 1.328 RESID 16 (Q): CB 29.153 29.153 28.794 0.358 RESID 16 (Q): H 9.882 9.882 8.393 1.489 RESID 17 (C): N 114.749 114.749 115.112 -0.363 RESID 17 (C): HA 5.968 5.968 4.909 1.059 RESID 17 (C): C 175.926 175.926 173.051 2.875 RESID 17 (C): CA 58.348 58.348 56.989 1.359 RESID 17 (C): CB 36.453 36.453 28.049 8.404 RESID 17 (C): H 9.567 9.567 7.890 1.677 RESID 18 (X): N 119.043 119.043 9998.840 -9879.800 RESID 18 (X): C 177.337 177.337 9998.620 -9821.280 RESID 18 (X): CA 77.285 77.285 9998.990 -9921.710 RESID 18 (X): H 10.857 10.857 9998.210 -9987.350 RESID 19 (T): N 114.199 114.199 111.195 3.004 RESID 19 (T): HA 6.203 6.203 4.609 1.594 RESID 19 (T): C 176.450 176.450 174.738 1.712 RESID 19 (T): CA 61.172 61.172 62.428 -1.256 RESID 19 (T): CB 73.084 73.084 70.677 2.407 RESID 19 (T): H 10.573 10.573 8.821 1.752 RESID 20 (V): N 112.153 112.153 117.465 -5.312 RESID 20 (V): HA 4.974 4.974 3.659 1.315 RESID 20 (V): CA 62.595 62.595 63.922 -1.327 RESID 20 (V): CB 33.146 33.146 29.816 3.330 RESID 20 (V): H 8.850 8.850 8.386 0.464 RESID 21 (E): HA 4.623 4.623 4.872 -0.249 RESID 21 (E): C 178.385 178.385 175.887 2.498 RESID 21 (E): CA 57.443 57.443 53.019 4.424 RESID 21 (E): CB 30.716 30.716 31.212 -0.496 RESID 21 (E): H 9.468 9.468 7.915 1.553 RESID 22 (K): N 127.291 127.291 126.554 0.737 RESID 22 (K): HA 3.362 3.362 3.400 -0.038 RESID 22 (K): C 178.455 178.455 177.117 1.338 RESID 22 (K): CA 58.772 58.772 58.115 0.657 RESID 22 (K): CB 31.922 31.922 32.005 -0.083 RESID 22 (K): H 9.046 9.046 8.440 0.606 RESID 23 (G): N 118.212 118.212 111.949 6.263 RESID 23 (G): C 175.300 175.300 174.165 1.135 RESID 23 (G): CA 45.495 45.495 44.760 0.735 RESID 23 (G): H 9.382 9.382 7.289 2.093 RESID 24 (G): N 108.270 108.270 108.757 -0.487 RESID 24 (G): C 173.098 173.098 172.996 0.102 RESID 24 (G): CA 45.296 45.296 44.813 0.483 RESID 24 (G): H 8.248 8.248 8.088 0.160 RESID 25 (K): N 119.305 119.305 119.127 0.178 RESID 25 (K): HA 4.226 4.226 4.657 -0.431 RESID 25 (K): C 179.741 179.741 174.852 4.889 RESID 25 (K): CA 56.405 56.405 54.819 1.586 RESID 25 (K): CB 34.069 34.069 34.949 -0.880 RESID 25 (K): H 8.771 8.771 8.079 0.692 RESID 26 (H): N 122.542 122.542 119.826 2.716 RESID 26 (H): HA 5.015 5.015 4.697 0.318 RESID 26 (H): C 176.472 176.472 174.967 1.505 RESID 26 (H): CA 56.321 56.321 55.935 0.386 RESID 26 (H): CB 31.291 31.291 30.444 0.848 RESID 26 (H): H 8.819 8.819 8.776 0.043 RESID 27 (K): N 126.438 126.438 126.344 0.094 RESID 27 (K): HA 4.640 4.640 4.493 0.147 RESID 27 (K): CA 55.438 55.438 56.047 -0.609 RESID 27 (K): H 8.140 8.140 8.137 0.003 RESID 28 (T): HA 3.037 3.037 4.101 -1.064 RESID 28 (T): C 172.334 172.334 173.378 -1.044 RESID 28 (T): CA 66.405 66.405 63.391 3.014 RESID 28 (T): CB 69.165 69.165 68.079 1.086 RESID 28 (T): H 7.895 7.895 9.006 -1.111 RESID 29 (G): N 100.174 100.174 104.503 -4.329 RESID 29 (G): CA 37.770 37.770 43.773 -6.003 RESID 29 (G): H 6.934 6.934 7.739 -0.805 RESID 30 (P): HA 3.711 3.711 4.564 -0.853 RESID 30 (P): C 178.203 178.203 175.923 2.280 RESID 30 (P): CA 60.233 60.233 61.608 -1.375 RESID 30 (P): CB 29.826 29.826 32.605 -2.779 RESID 31 (N): N 127.641 127.641 119.847 7.794 RESID 31 (N): HA 5.911 5.911 4.511 1.400 RESID 31 (N): C 177.382 177.382 175.526 1.856 RESID 31 (N): CA 56.396 56.396 53.199 3.197 RESID 31 (N): CB 41.700 41.700 38.772 2.928 RESID 31 (N): H 11.549 11.549 8.533 3.016 RESID 32 (L): N 122.593 122.593 120.704 1.889 RESID 32 (L): HA 4.966 4.966 4.368 0.598 RESID 32 (L): C 175.707 175.707 176.335 -0.628 RESID 32 (L): CA 54.644 54.644 53.251 1.393 RESID 32 (L): CB 44.788 44.788 40.766 4.022 RESID 32 (L): H 9.534 9.534 8.530 1.004 RESID 33 (H): N 120.713 120.713 119.281 1.432 RESID 33 (H): C 178.262 178.262 176.743 1.519 RESID 33 (H): CA 61.802 61.802 56.637 5.165 RESID 33 (H): H 8.070 8.070 7.621 0.449 RESID 34 (G): N 115.406 115.406 113.667 1.739 RESID 34 (G): C 174.580 174.580 174.869 -0.289 RESID 34 (G): CA 46.358 46.358 45.968 0.390 RESID 34 (G): H 8.969 8.969 8.535 0.434 RESID 35 (L): N 117.613 117.613 120.657 -3.044 RESID 35 (L): HA 3.593 3.593 4.322 -0.729 RESID 35 (L): C 177.238 177.238 177.318 -0.080 RESID 35 (L): CA 58.403 58.403 57.706 0.697 RESID 35 (L): CB 44.635 44.635 42.205 2.430 RESID 35 (L): H 7.114 7.114 7.767 -0.653 RESID 36 (F): N 112.666 112.666 116.171 -3.505 RESID 36 (F): HA 3.751 3.751 4.536 -0.785 RESID 36 (F): C 177.954 177.954 176.712 1.242 RESID 36 (F): CA 60.461 60.461 59.874 0.587 RESID 36 (F): CB 37.505 37.505 37.147 0.358 RESID 36 (F): H 8.604 8.604 8.190 0.414 RESID 37 (G): N 111.885 111.885 112.602 -0.717 RESID 37 (G): C 173.567 173.567 173.975 -0.408 RESID 37 (G): CA 45.263 45.263 44.667 0.596 RESID 37 (G): H 9.282 9.282 8.787 0.495 RESID 38 (R): N 124.259 124.259 122.244 2.015 RESID 38 (R): HA 4.618 4.618 4.310 0.308 RESID 38 (R): C 175.127 175.127 175.500 -0.373 RESID 38 (R): CA 55.524 55.524 55.431 0.093 RESID 38 (R): CB 33.658 33.658 31.285 2.373 RESID 38 (R): H 8.166 8.166 8.225 -0.059 RESID 39 (K): N 121.624 121.624 121.189 0.435 RESID 39 (K): HA 4.875 4.875 3.899 0.976 RESID 39 (K): C 177.594 177.594 176.328 1.266 RESID 39 (K): CA 55.876 55.876 56.038 -0.162 RESID 39 (K): CB 33.873 33.873 33.207 0.666 RESID 39 (K): H 8.066 8.066 8.107 -0.041 RESID 40 (T): N 109.499 109.499 111.645 -2.146 RESID 40 (T): HA 4.139 4.139 4.241 -0.102 RESID 40 (T): C 176.908 176.908 175.179 1.729 RESID 40 (T): CA 61.858 61.858 62.750 -0.892 RESID 40 (T): CB 69.194 69.194 69.075 0.119 RESID 40 (T): H 7.543 7.543 7.714 -0.171 RESID 41 (G): N 109.984 109.984 110.762 -0.778 RESID 41 (G): C 174.930 174.930 174.266 0.664 RESID 41 (G): CA 46.206 46.206 45.396 0.810 RESID 41 (G): H 9.139 9.139 8.745 0.394 RESID 42 (Q): N 113.478 113.478 117.090 -3.612 RESID 42 (Q): HA 4.401 4.401 4.354 0.047 RESID 42 (Q): C 175.969 175.969 175.591 0.378 RESID 42 (Q): CA 54.940 54.940 55.279 -0.339 RESID 42 (Q): CB 30.233 30.233 30.791 -0.558 RESID 42 (Q): H 7.683 7.683 8.457 -0.774 RESID 43 (A): N 125.988 125.988 125.496 0.492 RESID 43 (A): HA 4.756 4.756 4.602 0.154 RESID 43 (A): CA 51.910 51.910 50.752 1.158 RESID 43 (A): CB 19.032 19.032 18.872 0.160 RESID 43 (A): H 8.037 8.037 8.241 -0.204 RESID 45 (G): C 172.874 172.874 172.488 0.386 RESID 45 (G): CA 46.173 46.173 44.782 1.391 RESID 45 (G): H 8.898 8.898 8.084 0.814 RESID 46 (F): N 120.026 120.026 122.539 -2.513 RESID 46 (F): HA 3.640 3.640 4.537 -0.897 RESID 46 (F): C 173.430 173.430 175.535 -2.105 RESID 46 (F): CA 56.857 56.857 56.950 -0.094 RESID 46 (F): CB 40.298 40.298 40.807 -0.509 RESID 46 (F): H 6.831 6.831 8.013 -1.182 RESID 47 (T): N 124.028 124.028 122.844 1.184 RESID 47 (T): HA 3.745 3.745 4.103 -0.358 RESID 47 (T): C 171.710 171.710 173.310 -1.600 RESID 47 (T): CA 61.398 61.398 61.852 -0.454 RESID 47 (T): CB 67.744 67.744 68.235 -0.491 RESID 47 (T): H 6.703 6.703 7.061 -0.358 RESID 48 (Y): N 127.004 127.004 124.723 2.281 RESID 48 (Y): HA 4.079 4.079 4.497 -0.418 RESID 48 (Y): C 178.877 178.877 177.057 1.820 RESID 48 (Y): CA 57.975 57.975 59.323 -1.348 RESID 48 (Y): CB 41.924 41.924 39.416 2.508 RESID 48 (Y): H 7.958 7.958 7.815 0.143 RESID 49 (T): N 112.939 112.939 112.912 0.027 RESID 49 (T): HA 4.134 4.134 4.567 -0.433 RESID 49 (T): C 176.431 176.431 175.392 1.039 RESID 49 (T): CA 62.520 62.520 60.165 2.355 RESID 49 (T): CB 71.711 71.711 71.962 -0.251 RESID 49 (T): H 9.604 9.604 8.544 1.060 RESID 50 (D): N 123.168 123.168 122.122 1.046 RESID 50 (D): HA 4.220 4.220 4.285 -0.065 RESID 50 (D): C 178.458 178.458 177.713 0.745 RESID 50 (D): CA 57.728 57.728 57.466 0.262 RESID 50 (D): CB 39.986 39.986 39.976 0.010 RESID 50 (D): H 8.830 8.830 8.875 -0.045 RESID 51 (A): N 120.162 120.162 121.360 -1.198 RESID 51 (A): HA 4.155 4.155 4.070 0.085 RESID 51 (A): C 180.119 180.119 179.117 1.002 RESID 51 (A): CA 55.626 55.626 54.820 0.806 RESID 51 (A): CB 19.406 19.406 18.370 1.036 RESID 51 (A): H 8.043 8.043 8.355 -0.312 RESID 52 (N): N 117.588 117.588 115.509 2.079 RESID 52 (N): HA 4.661 4.661 4.687 -0.026 RESID 52 (N): C 179.386 179.386 177.960 1.426 RESID 52 (N): CA 55.377 55.377 55.054 0.323 RESID 52 (N): CB 40.692 40.692 38.688 2.004 RESID 52 (N): H 8.548 8.548 7.661 0.887 RESID 53 (K): N 121.697 121.697 120.390 1.307 RESID 53 (K): HA 3.723 3.723 4.134 -0.411 RESID 53 (K): C 177.884 177.884 177.502 0.382 RESID 53 (K): CA 59.869 59.869 57.758 2.111 RESID 53 (K): CB 32.737 32.737 32.424 0.313 RESID 53 (K): H 8.617 8.617 8.239 0.378 RESID 54 (N): N 113.128 113.128 116.501 -3.373 RESID 54 (N): HA 4.715 4.715 4.551 0.164 RESID 54 (N): C 176.487 176.487 175.101 1.386 RESID 54 (N): CA 53.587 53.587 53.976 -0.389 RESID 54 (N): CB 39.383 39.383 38.609 0.774 RESID 54 (N): H 8.155 8.155 7.886 0.269 RESID 55 (K): N 121.902 121.902 116.905 4.997 RESID 55 (K): HA 4.247 4.247 3.821 0.426 RESID 55 (K): C 178.095 178.095 176.254 1.841 RESID 55 (K): CA 58.631 58.631 56.734 1.897 RESID 55 (K): CB 30.548 30.548 29.904 0.644 RESID 55 (K): H 6.992 6.992 7.369 -0.377 RESID 56 (G): N 103.464 103.464 106.942 -3.478 RESID 56 (G): C 174.871 174.871 174.000 0.871 RESID 56 (G): CA 47.054 47.054 46.044 1.010 RESID 56 (G): H 7.814 7.814 8.253 -0.439 RESID 57 (I): N 111.554 111.554 114.165 -2.611 RESID 57 (I): HA 4.463 4.463 4.515 -0.052 RESID 57 (I): C 174.390 174.390 173.717 0.673 RESID 57 (I): CA 58.054 58.054 58.338 -0.284 RESID 57 (I): CB 41.305 41.305 40.806 0.499 RESID 57 (I): H 6.520 6.520 7.203 -0.683 RESID 58 (T): N 116.798 116.798 115.595 1.203 RESID 58 (T): HA 4.123 4.123 4.215 -0.092 RESID 58 (T): C 175.074 175.074 174.017 1.057 RESID 58 (T): CA 62.197 62.197 60.942 1.255 RESID 58 (T): CB 70.074 70.074 70.222 -0.147 RESID 58 (T): H 8.234 8.234 8.142 0.092 RESID 59 (W): N 129.587 129.587 126.650 2.937 RESID 59 (W): HA 4.654 4.654 4.463 0.191 RESID 59 (W): C 174.014 174.014 175.792 -1.778 RESID 59 (W): CA 57.586 57.586 56.220 1.366 RESID 59 (W): CB 30.013 30.013 28.576 1.437 RESID 59 (W): H 8.719 8.719 7.949 0.770 RESID 60 (K): N 120.541 120.541 122.331 -1.790 RESID 60 (K): HA 4.267 4.267 4.742 -0.475 RESID 60 (K): C 174.984 174.984 177.025 -2.041 RESID 60 (K): CA 55.062 55.062 55.042 0.020 RESID 60 (K): CB 34.414 34.414 35.426 -1.012 RESID 60 (K): H 7.963 7.963 8.839 -0.876 RESID 61 (E): N 123.394 123.394 121.174 2.220 RESID 61 (E): HA 3.605 3.605 4.279 -0.674 RESID 61 (E): C 178.295 178.295 178.143 0.152 RESID 61 (E): CA 63.716 63.716 60.193 3.523 RESID 61 (E): CB 28.912 28.912 29.856 -0.944 RESID 61 (E): H 10.495 10.495 8.951 1.544 RESID 62 (E): N 114.897 114.897 117.448 -2.551 RESID 62 (E): HA 3.923 3.923 4.188 -0.265 RESID 62 (E): C 179.891 179.891 178.875 1.016 RESID 62 (E): CA 61.030 61.030 59.487 1.543 RESID 62 (E): CB 29.784 29.784 28.938 0.846 RESID 62 (E): H 9.539 9.539 8.619 0.920 RESID 63 (T): N 108.917 108.917 112.446 -3.529 RESID 63 (T): HA 4.334 4.334 4.111 0.223 RESID 63 (T): C 177.676 177.676 176.348 1.328 RESID 63 (T): CA 63.270 63.270 65.634 -2.364 RESID 63 (T): CB 69.394 69.394 68.195 1.199 RESID 63 (T): H 7.020 7.020 8.398 -1.378 RESID 64 (L): N 122.453 122.453 121.365 1.088 RESID 64 (L): HA 3.795 3.795 4.042 -0.247 RESID 64 (L): C 178.677 178.677 178.809 -0.132 RESID 64 (L): CA 58.403 58.403 57.284 1.119 RESID 64 (L): CB 42.505 42.505 41.690 0.815 RESID 64 (L): H 8.486 8.486 7.474 1.012 RESID 65 (M): N 118.821 118.821 118.402 0.419 RESID 65 (M): HA 3.612 3.612 3.884 -0.272 RESID 65 (M): C 177.829 177.829 178.360 -0.531 RESID 65 (M): CA 58.337 58.337 59.679 -1.342 RESID 65 (M): CB 32.070 32.070 32.013 0.057 RESID 65 (M): H 8.201 8.201 7.395 0.806 RESID 66 (E): N 118.013 118.013 117.264 0.749 RESID 66 (E): HA 4.329 4.329 4.250 0.079 RESID 66 (E): C 177.843 177.843 178.900 -1.057 RESID 66 (E): CA 58.500 58.500 58.791 -0.291 RESID 66 (E): CB 31.176 31.176 28.674 2.502 RESID 66 (E): H 6.614 6.614 7.771 -1.157 RESID 67 (Y): N 121.476 121.476 119.808 1.668 RESID 67 (Y): HA 3.958 3.958 4.241 -0.283 RESID 67 (Y): C 177.174 177.174 177.438 -0.264 RESID 67 (Y): CA 60.431 60.431 60.541 -0.110 RESID 67 (Y): CB 40.597 40.597 38.742 1.855 RESID 67 (Y): H 8.055 8.055 7.123 0.932 RESID 68 (L): N 111.349 111.349 117.989 -6.640 RESID 68 (L): HA 2.573 2.573 3.975 -1.402 RESID 68 (L): C 176.974 176.974 178.303 -1.329 RESID 68 (L): CA 55.952 55.952 56.749 -0.797 RESID 68 (L): CB 29.589 29.589 41.871 -12.282 RESID 68 (L): H 8.057 8.057 8.464 -0.407 RESID 69 (E): N 119.386 119.386 115.746 3.640 RESID 69 (E): HA 3.823 3.823 4.541 -0.718 RESID 69 (E): C 176.671 176.671 176.564 0.107 RESID 69 (E): CA 58.972 58.972 56.786 2.186 RESID 69 (E): CB 29.991 29.991 30.383 -0.392 RESID 69 (E): H 6.780 6.780 8.059 -1.279 RESID 70 (N): N 105.939 105.939 116.893 -10.954 RESID 70 (N): HA 4.335 4.335 4.917 -0.582 RESID 70 (N): CA 52.079 52.079 52.025 0.054 RESID 70 (N): CB 38.200 38.200 39.156 -0.956 RESID 70 (N): H 6.648 6.648 7.228 -0.580 RESID 71 (P): HA 5.411 5.411 2.994 2.417 RESID 71 (P): C 178.905 178.905 177.841 1.064 RESID 71 (P): CA 68.134 68.134 64.822 3.312 RESID 71 (P): CB 34.099 34.099 31.523 2.576 RESID 72 (K): N 115.879 115.879 117.383 -1.504 RESID 72 (K): HA 5.203 5.203 4.123 1.080 RESID 72 (K): C 178.668 178.668 178.690 -0.022 RESID 72 (K): CA 59.533 59.533 58.541 0.992 RESID 72 (K): CB 33.194 33.194 31.920 1.274 RESID 72 (K): H 9.396 9.396 8.235 1.161 RESID 73 (K): N 119.836 119.836 118.527 1.309 RESID 73 (K): HA 4.453 4.453 4.081 0.372 RESID 73 (K): C 179.369 179.369 178.109 1.260 RESID 73 (K): CA 58.516 58.516 58.830 -0.314 RESID 73 (K): CB 33.855 33.855 32.142 1.712 RESID 73 (K): H 7.781 7.781 7.894 -0.113 RESID 74 (Y): N 120.782 120.782 117.847 2.935 RESID 74 (Y): HA 4.732 4.732 4.407 0.325 RESID 74 (Y): C 176.660 176.660 175.759 0.901 RESID 74 (Y): CA 62.128 62.128 61.016 1.112 RESID 74 (Y): CB 40.920 40.920 40.145 0.775 RESID 74 (Y): H 8.096 8.096 7.731 0.365 RESID 75 (I): N 115.452 115.452 117.612 -2.160 RESID 75 (I): CA 60.018 60.018 58.824 1.194 RESID 75 (I): H 9.422 9.422 7.565 1.857 RESID 76 (P): HA 5.179 5.179 4.316 0.863 RESID 76 (P): C 179.422 179.422 177.279 2.143 RESID 76 (P): CA 64.964 64.964 65.123 -0.159 RESID 76 (P): CB 31.841 31.841 31.742 0.099 RESID 77 (G): N 111.897 111.897 111.467 0.430 RESID 77 (G): C 176.491 176.491 174.496 1.995 RESID 77 (G): CA 45.161 45.161 44.903 0.258 RESID 77 (G): H 9.324 9.324 8.453 0.871 RESID 78 (T): N 115.453 115.453 117.293 -1.840 RESID 78 (T): HA 5.253 5.253 4.355 0.898 RESID 78 (T): C 173.519 173.519 174.795 -1.276 RESID 78 (T): CA 62.269 62.269 62.512 -0.243 RESID 78 (T): CB 71.000 71.000 69.948 1.052 RESID 78 (T): H 8.977 8.977 7.911 1.066 RESID 79 (K): N 124.047 124.047 128.450 -4.403 RESID 79 (K): HA 4.906 4.906 4.305 0.601 RESID 79 (K): C 175.167 175.167 175.578 -0.411 RESID 79 (K): CA 55.692 55.692 56.456 -0.764 RESID 79 (K): CB 32.367 32.367 31.870 0.497 RESID 79 (K): H 8.233 8.233 8.770 -0.537 RESID 80 (M): N 123.146 123.146 121.840 1.306 RESID 80 (M): HA 2.801 2.801 4.582 -1.781 RESID 80 (M): C 175.469 175.469 174.171 1.298 RESID 80 (M): CA 64.697 64.697 54.976 9.721 RESID 80 (M): CB 33.818 33.818 34.599 -0.781 RESID 80 (M): H 9.208 9.208 8.045 1.163 RESID 81 (I): N 135.607 135.607 123.563 12.044 RESID 81 (I): HA 5.050 5.050 4.427 0.623 RESID 81 (I): C 175.576 175.576 174.945 0.631 RESID 81 (I): CA 61.361 61.361 61.927 -0.566 RESID 81 (I): CB 35.892 35.892 38.483 -2.591 RESID 81 (I): H 8.516 8.516 8.379 0.137 RESID 82 (F): N 126.603 126.603 128.217 -1.614 RESID 82 (F): HA 3.520 3.520 4.703 -1.183 RESID 82 (F): CA 59.849 59.849 57.908 1.941 RESID 82 (F): CB 44.420 44.420 40.177 4.243 RESID 82 (F): H 8.928 8.928 8.505 0.423 RESID 83 (A): CB 40.141 40.141 19.540 20.601 RESID 84 (G): N 100.443 100.443 109.978 -9.535 RESID 84 (G): C 172.206 172.206 174.032 -1.826 RESID 84 (G): CA 43.506 43.506 44.038 -0.532 RESID 84 (G): H 4.719 4.719 8.291 -3.572 RESID 85 (I): N 121.145 121.145 118.862 2.283 RESID 85 (I): HA 3.841 3.841 4.141 -0.300 RESID 85 (I): C 175.135 175.135 176.028 -0.893 RESID 85 (I): CA 59.341 59.341 61.153 -1.812 RESID 85 (I): CB 39.221 39.221 39.643 -0.422 RESID 85 (I): H 7.972 7.972 8.342 -0.370 RESID 86 (K): N 127.686 127.686 122.693 4.993 RESID 86 (K): HA 3.935 3.935 4.451 -0.516 RESID 86 (K): C 178.878 178.878 177.086 1.792 RESID 86 (K): CA 58.742 58.742 57.096 1.646 RESID 86 (K): CB 32.805 32.805 33.839 -1.034 RESID 86 (K): H 8.407 8.407 8.462 -0.055 RESID 87 (K): N 120.624 120.624 121.097 -0.473 RESID 87 (K): HA 4.125 4.125 4.500 -0.375 RESID 87 (K): CA 57.666 57.666 55.144 2.522 RESID 87 (K): H 8.192 8.192 8.297 -0.105 RESID 88 (K): N 129.496 129.496 123.047 6.449 RESID 88 (K): HA 3.470 3.470 4.040 -0.570 RESID 88 (K): C 178.422 178.422 178.083 0.339 RESID 88 (K): CA 60.893 60.893 60.857 0.036 RESID 88 (K): CB 32.773 32.773 32.090 0.683 RESID 88 (K): H 8.953 8.953 8.933 0.020 RESID 89 (T): N 110.431 110.431 112.080 -1.649 RESID 89 (T): HA 3.886 3.886 4.131 -0.245 RESID 89 (T): C 176.160 176.160 176.876 -0.716 RESID 89 (T): CA 65.219 65.219 65.527 -0.308 RESID 89 (T): CB 68.202 68.202 67.740 0.462 RESID 89 (T): H 8.168 8.168 8.279 -0.111 RESID 90 (E): N 119.164 119.164 121.472 -2.308 RESID 90 (E): HA 3.942 3.942 4.036 -0.094 RESID 90 (E): C 178.756 178.756 179.149 -0.393 RESID 90 (E): CA 58.680 58.680 60.303 -1.623 RESID 90 (E): CB 30.317 30.317 29.277 1.040 RESID 90 (E): H 6.051 6.051 8.754 -2.703 RESID 91 (R): N 117.465 117.465 118.378 -0.913 RESID 91 (R): HA 3.179 3.179 4.128 -0.949 RESID 91 (R): C 177.637 177.637 178.706 -1.069 RESID 91 (R): CA 61.720 61.720 59.437 2.283 RESID 91 (R): CB 31.311 31.311 30.179 1.132 RESID 91 (R): H 7.096 7.096 7.396 -0.300 RESID 92 (E): N 118.048 118.048 120.103 -2.055 RESID 92 (E): HA 3.533 3.533 4.044 -0.511 RESID 92 (E): C 180.174 180.174 178.764 1.410 RESID 92 (E): CA 59.783 59.783 59.733 0.050 RESID 92 (E): CB 29.837 29.837 29.367 0.470 RESID 92 (E): H 8.252 8.252 8.578 -0.326 RESID 93 (D): N 123.093 123.093 119.920 3.173 RESID 93 (D): HA 4.454 4.454 4.558 -0.104 RESID 93 (D): C 177.791 177.791 178.870 -1.079 RESID 93 (D): CA 58.371 58.371 57.094 1.277 RESID 93 (D): CB 39.567 39.567 40.404 -0.837 RESID 93 (D): H 8.177 8.177 8.512 -0.335 RESID 94 (L): N 121.052 121.052 121.589 -0.537 RESID 94 (L): HA 3.772 3.772 4.198 -0.426 RESID 94 (L): C 178.413 178.413 178.829 -0.416 RESID 94 (L): CA 58.472 58.472 57.861 0.611 RESID 94 (L): CB 41.515 41.515 42.002 -0.487 RESID 94 (L): H 7.942 7.942 7.754 0.188 RESID 95 (I): N 119.807 119.807 119.233 0.574 RESID 95 (I): HA 3.070 3.070 3.794 -0.724 RESID 95 (I): C 176.377 176.377 177.583 -1.206 RESID 95 (I): CA 66.087 66.087 65.663 0.424 RESID 95 (I): CB 37.798 37.798 37.616 0.182 RESID 95 (I): H 8.388 8.388 8.609 -0.221 RESID 96 (A): N 123.152 123.152 123.331 -0.179 RESID 96 (A): HA 3.891 3.891 3.922 -0.031 RESID 96 (A): C 180.944 180.944 179.093 1.851 RESID 96 (A): CA 55.411 55.411 55.187 0.224 RESID 96 (A): CB 17.600 17.600 18.150 -0.550 RESID 96 (A): H 7.768 7.768 8.323 -0.555 RESID 97 (Y): N 118.271 118.271 119.831 -1.560 RESID 97 (Y): HA 4.124 4.124 4.150 -0.026 RESID 97 (Y): C 176.502 176.502 177.373 -0.871 RESID 97 (Y): CA 62.043 62.043 61.309 0.734 RESID 97 (Y): CB 37.649 37.649 38.873 -1.224 RESID 97 (Y): H 7.909 7.909 8.092 -0.183 RESID 98 (L): N 119.198 119.198 120.282 -1.084 RESID 98 (L): HA 3.317 3.317 3.551 -0.234 RESID 98 (L): C 179.347 179.347 179.135 0.212 RESID 98 (L): CA 57.975 57.975 58.408 -0.433 RESID 98 (L): CB 42.100 42.100 41.694 0.405 RESID 98 (L): H 8.706 8.706 8.607 0.099 RESID 99 (K): N 124.160 124.160 118.622 5.538 RESID 99 (K): HA 2.469 2.469 3.645 -1.176 RESID 99 (K): C 177.135 177.135 177.948 -0.813 RESID 99 (K): CA 59.569 59.569 58.969 0.600 RESID 99 (K): CB 32.273 32.273 32.010 0.263 RESID 99 (K): H 8.801 8.801 8.029 0.772 RESID 100 (K): N 117.416 117.416 116.320 1.096 RESID 100 (K): HA 4.058 4.058 4.107 -0.049 RESID 100 (K): C 178.925 178.925 178.233 0.692 RESID 100 (K): CA 58.206 58.206 58.316 -0.110 RESID 100 (K): CB 33.716 33.716 32.692 1.024 RESID 100 (K): H 6.728 6.728 7.329 -0.601 RESID 101 (A): N 119.942 119.942 121.519 -1.577 RESID 101 (A): HA 4.017 4.017 4.145 -0.128 RESID 101 (A): C 180.023 180.023 178.846 1.177 RESID 101 (A): CA 55.191 55.191 54.340 0.851 RESID 101 (A): CB 19.281 19.281 17.924 1.357 RESID 101 (A): H 8.600 8.600 7.772 0.828 RESID 102 (T): N 102.435 102.435 110.377 -7.942 RESID 102 (T): HA 4.580 4.580 4.313 0.267 RESID 102 (T): C 173.419 173.419 175.643 -2.224 RESID 102 (T): CA 62.434 62.434 63.632 -1.198 RESID 102 (T): CB 69.700 69.700 68.911 0.789 RESID 102 (T): H 7.874 7.874 8.094 -0.220 RESID 103 (N): N 119.206 119.206 117.537 1.669 RESID 103 (N): HA 4.922 4.922 4.746 0.176 RESID 103 (N): C 174.247 174.247 174.791 -0.544 RESID 103 (N): CA 53.053 53.053 53.847 -0.794 RESID 103 (N): CB 42.095 42.095 39.610 2.485 RESID 103 (N): H 7.110 7.110 8.165 -1.055 N HA C CA CB H RESID 3 (V): -0.503 -0.396 0.754 1.354 0.367 -0.099 RESID 4 (E): 1.065 -0.189 1.454 -0.915 0.980 -0.656 RESID 5 (K): 2.118 -0.310 1.780 1.491 1.005 -0.318 RESID 6 (G): -0.224 ----- -0.989 0.355 ----- -0.054 RESID 7 (K): 2.370 -0.339 -0.233 0.917 0.063 0.396 RESID 8 (K): -1.249 -0.250 0.651 0.642 0.634 -0.657 RESID 9 (I): -1.061 -0.458 -0.612 0.470 -0.126 -0.329 RESID 10 (F): 0.412 -0.909 1.746 2.132 0.226 0.848 RESID 11 (V): 5.340 0.630 1.389 1.576 0.759 1.158 RESID 12 (Q): 1.837 -0.112 1.303 2.086 0.605 0.204 RESID 13 (K): -6.350 -0.103 0.037 -0.986 1.222 0.610 RESID 14 (C): -0.716 -0.171 2.305 -3.774 9.098 0.477 RESID 15 (A): 0.689 2.312 -0.857 1.060 3.373 0.421 RESID 16 (Q): 0.207 0.773 1.495 1.328 0.358 1.489 RESID 17 (C): -0.363 1.059 2.875 1.359 8.404 1.677 RESID 18 (X): -9879.800 ----- -9821.280 -9921.710 ----- -9987.350 RESID 19 (T): 3.004 1.594 1.712 -1.256 2.407 1.752 RESID 20 (V): -5.312 1.315 ----- -1.327 3.330 0.464 RESID 21 (E): ----- -0.249 2.498 4.424 -0.496 1.553 RESID 22 (K): 0.737 -0.038 1.338 0.657 -0.083 0.606 RESID 23 (G): 6.263 ----- 1.135 0.735 ----- 2.093 RESID 24 (G): -0.487 ----- 0.102 0.483 ----- 0.160 RESID 25 (K): 0.178 -0.431 4.889 1.586 -0.880 0.692 RESID 26 (H): 2.716 0.318 1.505 0.386 0.848 0.043 RESID 27 (K): 0.094 0.147 ----- -0.609 ----- 0.003 RESID 28 (T): ----- -1.064 -1.044 3.014 1.086 -1.111 RESID 29 (G): -4.329 ----- ----- -6.003 ----- -0.805 RESID 30 (P): ----- -0.853 2.280 -1.375 -2.779 ----- RESID 31 (N): 7.794 1.400 1.856 3.197 2.928 3.016 RESID 32 (L): 1.889 0.598 -0.628 1.393 4.022 1.004 RESID 33 (H): 1.432 ----- 1.519 5.165 ----- 0.449 RESID 34 (G): 1.739 ----- -0.289 0.390 ----- 0.434 RESID 35 (L): -3.044 -0.729 -0.080 0.697 2.430 -0.653 RESID 36 (F): -3.505 -0.785 1.242 0.587 0.358 0.414 RESID 37 (G): -0.717 ----- -0.408 0.596 ----- 0.495 RESID 38 (R): 2.015 0.308 -0.373 0.093 2.373 -0.059 RESID 39 (K): 0.435 0.976 1.266 -0.162 0.666 -0.041 RESID 40 (T): -2.146 -0.102 1.729 -0.892 0.119 -0.171 RESID 41 (G): -0.778 ----- 0.664 0.810 ----- 0.394 RESID 42 (Q): -3.612 0.047 0.378 -0.339 -0.558 -0.774 RESID 43 (A): 0.492 0.154 ----- 1.158 0.160 -0.204 RESID 45 (G): ----- ----- 0.386 1.391 ----- 0.814 RESID 46 (F): -2.513 -0.897 -2.105 -0.094 -0.509 -1.182 RESID 47 (T): 1.184 -0.358 -1.600 -0.454 -0.491 -0.358 RESID 48 (Y): 2.281 -0.418 1.820 -1.348 2.508 0.143 RESID 49 (T): 0.027 -0.433 1.039 2.355 -0.251 1.060 RESID 50 (D): 1.046 -0.065 0.745 0.262 0.010 -0.045 RESID 51 (A): -1.198 0.085 1.002 0.806 1.036 -0.312 RESID 52 (N): 2.079 -0.026 1.426 0.323 2.004 0.887 RESID 53 (K): 1.307 -0.411 0.382 2.111 0.313 0.378 RESID 54 (N): -3.373 0.164 1.386 -0.389 0.774 0.269 RESID 55 (K): 4.997 0.426 1.841 1.897 0.644 -0.377 RESID 56 (G): -3.478 ----- 0.871 1.010 ----- -0.439 RESID 57 (I): -2.611 -0.052 0.673 -0.284 0.499 -0.683 RESID 58 (T): 1.203 -0.092 1.057 1.255 -0.147 0.092 RESID 59 (W): 2.937 0.191 -1.778 1.366 1.437 0.770 RESID 60 (K): -1.790 -0.475 -2.041 0.020 -1.012 -0.876 RESID 61 (E): 2.220 -0.674 0.152 3.523 -0.944 1.544 RESID 62 (E): -2.551 -0.265 1.016 1.543 0.846 0.920 RESID 63 (T): -3.529 0.223 1.328 -2.364 1.199 -1.378 RESID 64 (L): 1.088 -0.247 -0.132 1.119 0.815 1.012 RESID 65 (M): 0.419 -0.272 -0.531 -1.342 0.057 0.806 RESID 66 (E): 0.749 0.079 -1.057 -0.291 2.502 -1.157 RESID 67 (Y): 1.668 -0.283 -0.264 -0.110 1.855 0.932 RESID 68 (L): -6.640 -1.402 -1.329 -0.797 -12.282 -0.407 RESID 69 (E): 3.640 -0.718 0.107 2.186 -0.392 -1.279 RESID 70 (N): -10.954 -0.582 ----- 0.054 -0.956 -0.580 RESID 71 (P): ----- 2.417 1.064 3.312 2.576 ----- RESID 72 (K): -1.504 1.080 -0.022 0.992 1.274 1.161 RESID 73 (K): 1.309 0.372 1.260 -0.314 1.712 -0.113 RESID 74 (Y): 2.935 0.325 0.901 1.112 0.775 0.365 RESID 75 (I): -2.160 ----- ----- 1.194 ----- 1.857 RESID 76 (P): ----- 0.863 2.143 -0.159 0.099 ----- RESID 77 (G): 0.430 ----- 1.995 0.258 ----- 0.871 RESID 78 (T): -1.840 0.898 -1.276 -0.243 1.052 1.066 RESID 79 (K): -4.403 0.601 -0.411 -0.764 0.497 -0.537 RESID 80 (M): 1.306 -1.781 1.298 9.721 -0.781 1.163 RESID 81 (I): 12.044 0.623 0.631 -0.566 -2.591 0.137 RESID 82 (F): -1.614 -1.183 ----- 1.941 4.243 0.423 RESID 83 (A): ----- ----- ----- ----- 20.601 ----- RESID 84 (G): -9.535 ----- -1.826 -0.532 ----- -3.572 RESID 85 (I): 2.283 -0.300 -0.893 -1.812 -0.422 -0.370 RESID 86 (K): 4.993 -0.516 1.792 1.646 -1.034 -0.055 RESID 87 (K): -0.473 -0.375 ----- 2.522 ----- -0.105 RESID 88 (K): 6.449 -0.570 0.339 0.036 0.683 0.020 RESID 89 (T): -1.649 -0.245 -0.716 -0.308 0.462 -0.111 RESID 90 (E): -2.308 -0.094 -0.393 -1.623 1.040 -2.703 RESID 91 (R): -0.913 -0.949 -1.069 2.283 1.132 -0.300 RESID 92 (E): -2.055 -0.511 1.410 0.050 0.470 -0.326 RESID 93 (D): 3.173 -0.104 -1.079 1.277 -0.837 -0.335 RESID 94 (L): -0.537 -0.426 -0.416 0.611 -0.487 0.188 RESID 95 (I): 0.574 -0.724 -1.206 0.424 0.182 -0.221 RESID 96 (A): -0.179 -0.031 1.851 0.224 -0.550 -0.555 RESID 97 (Y): -1.560 -0.026 -0.871 0.734 -1.224 -0.183 RESID 98 (L): -1.084 -0.234 0.212 -0.433 0.405 0.099 RESID 99 (K): 5.538 -1.176 -0.813 0.600 0.263 0.772 RESID 100 (K): 1.096 -0.049 0.692 -0.110 1.024 -0.601 RESID 101 (A): -1.577 -0.128 1.177 0.851 1.357 0.828 RESID 102 (T): -7.942 0.267 -2.224 -1.198 0.789 -0.220 RESID 103 (N): 1.669 0.176 -0.544 -0.794 2.485 -1.055 DATA CS_STAT_INFO N RMS: 1019.029 ppm Count: 94 Average Difference: 105.067 +/- 1019.033 ppm DATA CS_STAT_INFO HA RMS: 0.702 ppm Count: 108 Average Difference: 0.061 +/- 0.703 ppm DATA CS_STAT_INFO C RMS: 1023.940 ppm Count: 92 Average Difference: 106.295 +/- 1023.989 ppm DATA CS_STAT_INFO CA RMS: 992.172 ppm Count: 100 Average Difference: 98.653 +/- 992.229 ppm DATA CS_STAT_INFO CB RMS: 3.248 ppm Count: 85 Average Difference: -0.907 +/- 3.137 ppm DATA CS_STAT_INFO HN RMS: 1014.062 ppm Count: 97 Average Difference: 102.812 +/- 1014.078 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 120.429 4.898 RESID 2 (D): HA 4.746 4.746 4.986 -0.240 RESID 2 (D): C 176.061 176.061 175.449 0.612 RESID 2 (D): CA 53.144 53.144 53.335 -0.191 RESID 2 (D): CB 42.761 42.761 43.148 -0.387 RESID 2 (D): H 9.430 9.430 7.949 1.481 RESID 3 (V): N 124.442 124.442 125.155 -0.713 RESID 3 (V): HA 3.447 3.447 3.865 -0.418 RESID 3 (V): C 177.705 177.705 176.769 0.936 RESID 3 (V): CA 66.460 66.460 64.897 1.563 RESID 3 (V): CB 32.669 32.669 32.367 0.302 RESID 3 (V): H 8.549 8.549 8.724 -0.175 RESID 4 (E): N 120.767 120.767 119.805 0.962 RESID 4 (E): HA 4.008 4.008 4.114 -0.106 RESID 4 (E): C 180.435 180.435 178.875 1.560 RESID 4 (E): CA 59.058 59.058 60.488 -1.430 RESID 4 (E): CB 29.700 29.700 28.963 0.737 RESID 4 (E): H 8.068 8.068 8.676 -0.608 RESID 5 (K): N 121.422 121.422 120.273 1.149 RESID 5 (K): HA 3.856 3.856 4.151 -0.295 RESID 5 (K): C 180.659 180.659 178.953 1.706 RESID 5 (K): CA 59.831 59.831 58.612 1.219 RESID 5 (K): CB 33.106 33.106 31.998 1.108 RESID 5 (K): H 8.022 8.022 8.288 -0.266 RESID 6 (G): N 107.678 107.678 108.348 -0.670 RESID 6 (G): C 174.426 174.426 175.475 -1.049 RESID 6 (G): CA 46.997 46.997 47.004 -0.007 RESID 6 (G): H 8.587 8.587 8.602 -0.015 RESID 7 (K): N 124.439 124.439 121.543 2.896 RESID 7 (K): HA 2.232 2.232 2.632 -0.400 RESID 7 (K): C 177.774 177.774 177.770 0.004 RESID 7 (K): CA 59.470 59.470 58.554 0.916 RESID 7 (K): CB 32.288 32.288 31.915 0.373 RESID 7 (K): H 7.978 7.978 7.596 0.382 RESID 8 (K): N 117.447 117.447 119.996 -2.549 RESID 8 (K): HA 3.850 3.850 4.031 -0.181 RESID 8 (K): C 179.607 179.607 178.932 0.675 RESID 8 (K): CA 59.706 59.706 59.358 0.348 RESID 8 (K): CB 32.498 32.498 32.317 0.181 RESID 8 (K): H 6.903 6.903 7.333 -0.430 RESID 9 (I): N 119.415 119.415 118.289 1.126 RESID 9 (I): HA 3.480 3.480 3.953 -0.473 RESID 9 (I): C 177.247 177.247 178.447 -1.200 RESID 9 (I): CA 64.988 64.988 64.681 0.307 RESID 9 (I): CB 37.682 37.682 37.610 0.072 RESID 9 (I): H 7.492 7.492 8.227 -0.735 RESID 10 (F): N 121.305 121.305 121.099 0.206 RESID 10 (F): HA 3.416 3.416 4.341 -0.925 RESID 10 (F): C 178.987 178.987 177.231 1.756 RESID 10 (F): CA 63.111 63.111 60.944 2.167 RESID 10 (F): CB 39.903 39.903 39.846 0.057 RESID 10 (F): H 8.371 8.371 7.594 0.777 RESID 11 (V): N 121.877 121.877 116.306 5.571 RESID 11 (V): HA 3.818 3.818 3.277 0.541 RESID 11 (V): C 177.919 177.919 176.559 1.360 RESID 11 (V): CA 66.838 66.838 65.271 1.567 RESID 11 (V): CB 32.371 32.371 31.572 0.799 RESID 11 (V): H 8.840 8.840 8.252 0.588 RESID 12 (Q): N 117.713 117.713 115.786 1.927 RESID 12 (Q): HA 4.107 4.107 4.248 -0.141 RESID 12 (Q): C 178.518 178.518 177.227 1.291 RESID 12 (Q): CA 58.951 58.951 56.863 2.088 RESID 12 (Q): CB 29.917 29.917 29.605 0.312 RESID 12 (Q): H 7.801 7.801 7.549 0.252 RESID 13 (K): N 112.840 112.840 118.212 -5.372 RESID 13 (K): HA 4.286 4.286 4.410 -0.124 RESID 13 (K): C 176.952 176.952 177.074 -0.122 RESID 13 (K): CA 56.950 56.950 58.283 -1.333 RESID 13 (K): CB 35.089 35.089 34.097 0.992 RESID 13 (K): H 8.435 8.435 7.880 0.555 RESID 14 (C): N 115.465 115.465 116.949 -1.484 RESID 14 (C): HA 4.420 4.420 4.593 -0.173 RESID 14 (C): C 178.611 178.611 176.457 2.154 RESID 14 (C): CA 55.043 55.043 59.070 -4.027 RESID 14 (C): CB 37.820 37.820 28.014 9.806 RESID 14 (C): H 8.059 8.059 7.487 0.572 RESID 15 (A): N 123.801 123.801 122.927 0.874 RESID 15 (A): HA 5.926 5.926 3.584 2.342 RESID 15 (A): C 178.892 178.892 179.834 -0.942 RESID 15 (A): CA 55.549 55.549 54.431 1.118 RESID 15 (A): CB 20.741 20.741 17.504 3.237 RESID 15 (A): H 8.081 8.081 7.670 0.411 RESID 16 (Q): N 117.766 117.766 117.166 0.600 RESID 16 (Q): HA 4.677 4.677 3.882 0.795 RESID 16 (Q): C 178.004 178.004 176.053 1.951 RESID 16 (Q): CA 59.499 59.499 58.703 0.796 RESID 16 (Q): CB 29.153 29.153 28.797 0.356 RESID 16 (Q): H 9.882 9.882 8.358 1.524 RESID 17 (C): N 114.749 114.749 114.456 0.293 RESID 17 (C): HA 5.968 5.968 5.026 0.942 RESID 17 (C): C 175.926 175.926 173.342 2.584 RESID 17 (C): CA 58.348 58.348 56.574 1.774 RESID 17 (C): CB 36.453 36.453 26.495 9.958 RESID 17 (C): H 9.567 9.567 7.584 1.983 RESID 18 (X): N 119.043 119.043 9998.650 -9879.610 RESID 18 (X): C 177.337 177.337 9998.440 -9821.100 RESID 18 (X): CA 77.285 77.285 9998.980 -9921.700 RESID 18 (X): H 10.857 10.857 9998.120 -9987.260 RESID 19 (T): N 114.199 114.199 112.260 1.939 RESID 19 (T): HA 6.203 6.203 4.651 1.552 RESID 19 (T): C 176.450 176.450 174.997 1.453 RESID 19 (T): CA 61.172 61.172 62.425 -1.253 RESID 19 (T): CB 73.084 73.084 71.059 2.025 RESID 19 (T): H 10.573 10.573 8.793 1.780 RESID 20 (V): N 112.153 112.153 117.552 -5.399 RESID 20 (V): HA 4.974 4.974 3.782 1.192 RESID 20 (V): CA 62.595 62.595 63.913 -1.318 RESID 20 (V): CB 33.146 33.146 29.356 3.790 RESID 20 (V): H 8.850 8.850 8.387 0.463 RESID 21 (E): HA 4.623 4.623 4.917 -0.294 RESID 21 (E): C 178.385 178.385 175.918 2.467 RESID 21 (E): CA 57.443 57.443 53.684 3.759 RESID 21 (E): CB 30.716 30.716 31.796 -1.080 RESID 21 (E): H 9.468 9.468 7.827 1.641 RESID 22 (K): N 127.291 127.291 126.189 1.102 RESID 22 (K): HA 3.362 3.362 3.117 0.245 RESID 22 (K): C 178.455 178.455 177.097 1.358 RESID 22 (K): CA 58.772 58.772 57.830 0.942 RESID 22 (K): CB 31.922 31.922 32.098 -0.176 RESID 22 (K): H 9.046 9.046 8.852 0.194 RESID 23 (G): N 118.212 118.212 109.990 8.222 RESID 23 (G): C 175.300 175.300 173.916 1.384 RESID 23 (G): CA 45.495 45.495 44.930 0.565 RESID 23 (G): H 9.382 9.382 7.837 1.545 RESID 24 (G): N 108.270 108.270 109.128 -0.858 RESID 24 (G): C 173.098 173.098 172.816 0.282 RESID 24 (G): CA 45.296 45.296 44.666 0.630 RESID 24 (G): H 8.248 8.248 8.041 0.207 RESID 25 (K): N 119.305 119.305 119.933 -0.628 RESID 25 (K): HA 4.226 4.226 4.380 -0.154 RESID 25 (K): C 179.741 179.741 175.139 4.602 RESID 25 (K): CA 56.405 56.405 55.180 1.225 RESID 25 (K): CB 34.069 34.069 34.382 -0.313 RESID 25 (K): H 8.771 8.771 8.022 0.749 RESID 26 (H): N 122.542 122.542 119.592 2.950 RESID 26 (H): HA 5.015 5.015 4.478 0.537 RESID 26 (H): C 176.472 176.472 175.252 1.220 RESID 26 (H): CA 56.321 56.321 56.185 0.136 RESID 26 (H): CB 31.291 31.291 29.826 1.465 RESID 26 (H): H 8.819 8.819 8.139 0.680 RESID 27 (K): N 126.438 126.438 126.660 -0.222 RESID 27 (K): HA 4.640 4.640 4.588 0.052 RESID 27 (K): CA 55.438 55.438 55.384 0.054 RESID 27 (K): H 8.140 8.140 8.178 -0.038 RESID 28 (T): HA 3.037 3.037 4.017 -0.980 RESID 28 (T): C 172.334 172.334 173.043 -0.709 RESID 28 (T): CA 66.405 66.405 63.295 3.110 RESID 28 (T): CB 69.165 69.165 68.252 0.913 RESID 28 (T): H 7.895 7.895 9.065 -1.170 RESID 29 (G): N 100.174 100.174 104.170 -3.996 RESID 29 (G): CA 37.770 37.770 43.379 -5.609 RESID 29 (G): H 6.934 6.934 7.624 -0.690 RESID 30 (P): HA 3.711 3.711 4.607 -0.896 RESID 30 (P): C 178.203 178.203 175.617 2.586 RESID 30 (P): CA 60.233 60.233 61.598 -1.365 RESID 30 (P): CB 29.826 29.826 32.935 -3.109 RESID 31 (N): N 127.641 127.641 119.473 8.168 RESID 31 (N): HA 5.911 5.911 4.495 1.416 RESID 31 (N): C 177.382 177.382 175.666 1.716 RESID 31 (N): CA 56.396 56.396 53.075 3.321 RESID 31 (N): CB 41.700 41.700 38.703 2.998 RESID 31 (N): H 11.549 11.549 8.450 3.099 RESID 32 (L): N 122.593 122.593 120.857 1.736 RESID 32 (L): HA 4.966 4.966 4.374 0.592 RESID 32 (L): C 175.707 175.707 176.484 -0.777 RESID 32 (L): CA 54.644 54.644 53.290 1.354 RESID 32 (L): CB 44.788 44.788 40.781 4.007 RESID 32 (L): H 9.534 9.534 8.334 1.200 RESID 33 (H): N 120.713 120.713 118.965 1.748 RESID 33 (H): C 178.262 178.262 176.541 1.721 RESID 33 (H): CA 61.802 61.802 56.661 5.141 RESID 33 (H): H 8.070 8.070 7.622 0.448 RESID 34 (G): N 115.406 115.406 113.667 1.739 RESID 34 (G): C 174.580 174.580 174.832 -0.252 RESID 34 (G): CA 46.358 46.358 45.903 0.455 RESID 34 (G): H 8.969 8.969 8.667 0.302 RESID 35 (L): N 117.613 117.613 120.773 -3.160 RESID 35 (L): HA 3.593 3.593 4.380 -0.787 RESID 35 (L): C 177.238 177.238 177.347 -0.109 RESID 35 (L): CA 58.403 58.403 57.956 0.447 RESID 35 (L): CB 44.635 44.635 42.263 2.372 RESID 35 (L): H 7.114 7.114 7.979 -0.865 RESID 36 (F): N 112.666 112.666 116.640 -3.974 RESID 36 (F): HA 3.751 3.751 4.533 -0.782 RESID 36 (F): C 177.954 177.954 176.656 1.298 RESID 36 (F): CA 60.461 60.461 59.734 0.727 RESID 36 (F): CB 37.505 37.505 37.095 0.410 RESID 36 (F): H 8.604 8.604 8.281 0.323 RESID 37 (G): N 111.885 111.885 112.173 -0.288 RESID 37 (G): C 173.567 173.567 174.040 -0.473 RESID 37 (G): CA 45.263 45.263 44.632 0.631 RESID 37 (G): H 9.282 9.282 8.780 0.502 RESID 38 (R): N 124.259 124.259 122.535 1.724 RESID 38 (R): HA 4.618 4.618 4.274 0.344 RESID 38 (R): C 175.127 175.127 174.810 0.317 RESID 38 (R): CA 55.524 55.524 55.457 0.067 RESID 38 (R): CB 33.658 33.658 31.503 2.155 RESID 38 (R): H 8.166 8.166 8.151 0.015 RESID 39 (K): N 121.624 121.624 122.351 -0.727 RESID 39 (K): HA 4.875 4.875 3.841 1.034 RESID 39 (K): C 177.594 177.594 176.355 1.239 RESID 39 (K): CA 55.876 55.876 54.992 0.884 RESID 39 (K): CB 33.873 33.873 33.144 0.729 RESID 39 (K): H 8.066 8.066 8.087 -0.021 RESID 40 (T): N 109.499 109.499 114.320 -4.821 RESID 40 (T): HA 4.139 4.139 4.302 -0.163 RESID 40 (T): C 176.908 176.908 175.010 1.898 RESID 40 (T): CA 61.858 61.858 63.504 -1.646 RESID 40 (T): CB 69.194 69.194 69.384 -0.190 RESID 40 (T): H 7.543 7.543 7.777 -0.234 RESID 41 (G): N 109.984 109.984 110.935 -0.951 RESID 41 (G): C 174.930 174.930 173.704 1.226 RESID 41 (G): CA 46.206 46.206 45.582 0.624 RESID 41 (G): H 9.139 9.139 8.838 0.301 RESID 42 (Q): N 113.478 113.478 116.946 -3.468 RESID 42 (Q): HA 4.401 4.401 4.401 -0.000 RESID 42 (Q): C 175.969 175.969 175.157 0.812 RESID 42 (Q): CA 54.940 54.940 55.257 -0.317 RESID 42 (Q): CB 30.233 30.233 30.369 -0.136 RESID 42 (Q): H 7.683 7.683 8.295 -0.612 RESID 43 (A): N 125.988 125.988 125.564 0.424 RESID 43 (A): HA 4.756 4.756 4.664 0.092 RESID 43 (A): CA 51.910 51.910 50.974 0.936 RESID 43 (A): CB 19.032 19.032 18.788 0.244 RESID 43 (A): H 8.037 8.037 8.310 -0.273 RESID 45 (G): C 172.874 172.874 172.750 0.124 RESID 45 (G): CA 46.173 46.173 45.263 0.910 RESID 45 (G): H 8.898 8.898 8.314 0.584 RESID 46 (F): N 120.026 120.026 119.713 0.313 RESID 46 (F): HA 3.640 3.640 4.664 -1.024 RESID 46 (F): C 173.430 173.430 174.052 -0.622 RESID 46 (F): CA 56.857 56.857 56.453 0.404 RESID 46 (F): CB 40.298 40.298 42.386 -2.088 RESID 46 (F): H 6.831 6.831 7.485 -0.654 RESID 47 (T): N 124.028 124.028 122.172 1.856 RESID 47 (T): HA 3.745 3.745 4.106 -0.361 RESID 47 (T): C 171.710 171.710 173.413 -1.703 RESID 47 (T): CA 61.398 61.398 62.128 -0.730 RESID 47 (T): CB 67.744 67.744 68.253 -0.509 RESID 47 (T): H 6.703 6.703 7.168 -0.465 RESID 48 (Y): N 127.004 127.004 127.192 -0.188 RESID 48 (Y): HA 4.079 4.079 4.530 -0.451 RESID 48 (Y): C 178.877 178.877 176.610 2.267 RESID 48 (Y): CA 57.975 57.975 59.448 -1.473 RESID 48 (Y): CB 41.924 41.924 39.323 2.601 RESID 48 (Y): H 7.958 7.958 7.857 0.101 RESID 49 (T): N 112.939 112.939 110.827 2.112 RESID 49 (T): HA 4.134 4.134 4.497 -0.363 RESID 49 (T): C 176.431 176.431 175.329 1.102 RESID 49 (T): CA 62.520 62.520 60.838 1.682 RESID 49 (T): CB 71.711 71.711 71.430 0.281 RESID 49 (T): H 9.604 9.604 8.566 1.038 RESID 50 (D): N 123.168 123.168 123.732 -0.564 RESID 50 (D): HA 4.220 4.220 4.289 -0.069 RESID 50 (D): C 178.458 178.458 177.547 0.911 RESID 50 (D): CA 57.728 57.728 59.111 -1.383 RESID 50 (D): CB 39.986 39.986 40.588 -0.602 RESID 50 (D): H 8.830 8.830 9.020 -0.190 RESID 51 (A): N 120.162 120.162 120.701 -0.539 RESID 51 (A): HA 4.155 4.155 4.103 0.052 RESID 51 (A): C 180.119 180.119 178.928 1.191 RESID 51 (A): CA 55.626 55.626 54.695 0.931 RESID 51 (A): CB 19.406 19.406 18.612 0.794 RESID 51 (A): H 8.043 8.043 8.335 -0.292 RESID 52 (N): N 117.588 117.588 115.572 2.016 RESID 52 (N): HA 4.661 4.661 4.693 -0.032 RESID 52 (N): C 179.386 179.386 177.891 1.495 RESID 52 (N): CA 55.377 55.377 55.062 0.315 RESID 52 (N): CB 40.692 40.692 38.813 1.879 RESID 52 (N): H 8.548 8.548 7.654 0.894 RESID 53 (K): N 121.697 121.697 120.660 1.037 RESID 53 (K): HA 3.723 3.723 4.133 -0.410 RESID 53 (K): C 177.884 177.884 177.285 0.599 RESID 53 (K): CA 59.869 59.869 58.303 1.566 RESID 53 (K): CB 32.737 32.737 32.164 0.573 RESID 53 (K): H 8.617 8.617 8.363 0.254 RESID 54 (N): N 113.128 113.128 117.178 -4.050 RESID 54 (N): HA 4.715 4.715 4.543 0.172 RESID 54 (N): C 176.487 176.487 175.081 1.406 RESID 54 (N): CA 53.587 53.587 53.781 -0.194 RESID 54 (N): CB 39.383 39.383 38.558 0.825 RESID 54 (N): H 8.155 8.155 7.751 0.404 RESID 55 (K): N 121.902 121.902 116.658 5.244 RESID 55 (K): HA 4.247 4.247 3.868 0.379 RESID 55 (K): C 178.095 178.095 176.232 1.863 RESID 55 (K): CA 58.631 58.631 56.840 1.791 RESID 55 (K): CB 30.548 30.548 29.785 0.763 RESID 55 (K): H 6.992 6.992 7.478 -0.486 RESID 56 (G): N 103.464 103.464 106.700 -3.236 RESID 56 (G): C 174.871 174.871 173.905 0.966 RESID 56 (G): CA 47.054 47.054 46.023 1.031 RESID 56 (G): H 7.814 7.814 8.332 -0.518 RESID 57 (I): N 111.554 111.554 113.970 -2.416 RESID 57 (I): HA 4.463 4.463 4.669 -0.206 RESID 57 (I): C 174.390 174.390 173.707 0.683 RESID 57 (I): CA 58.054 58.054 59.096 -1.042 RESID 57 (I): CB 41.305 41.305 40.827 0.478 RESID 57 (I): H 6.520 6.520 7.443 -0.923 RESID 58 (T): N 116.798 116.798 116.854 -0.056 RESID 58 (T): HA 4.123 4.123 4.221 -0.098 RESID 58 (T): C 175.074 175.074 173.627 1.447 RESID 58 (T): CA 62.197 62.197 61.741 0.456 RESID 58 (T): CB 70.074 70.074 70.085 -0.011 RESID 58 (T): H 8.234 8.234 8.067 0.167 RESID 59 (W): N 129.587 129.587 127.050 2.537 RESID 59 (W): HA 4.654 4.654 4.386 0.268 RESID 59 (W): C 174.014 174.014 175.666 -1.652 RESID 59 (W): CA 57.586 57.586 56.445 1.141 RESID 59 (W): CB 30.013 30.013 28.578 1.435 RESID 59 (W): H 8.719 8.719 8.079 0.640 RESID 60 (K): N 120.541 120.541 122.395 -1.854 RESID 60 (K): HA 4.267 4.267 4.693 -0.426 RESID 60 (K): C 174.984 174.984 177.192 -2.208 RESID 60 (K): CA 55.062 55.062 54.699 0.363 RESID 60 (K): CB 34.414 34.414 35.400 -0.986 RESID 60 (K): H 7.963 7.963 8.826 -0.863 RESID 61 (E): N 123.394 123.394 121.187 2.207 RESID 61 (E): HA 3.605 3.605 4.356 -0.751 RESID 61 (E): C 178.295 178.295 178.513 -0.218 RESID 61 (E): CA 63.716 63.716 60.112 3.603 RESID 61 (E): CB 28.912 28.912 29.796 -0.884 RESID 61 (E): H 10.495 10.495 8.987 1.508 RESID 62 (E): N 114.897 114.897 116.987 -2.090 RESID 62 (E): HA 3.923 3.923 4.159 -0.236 RESID 62 (E): C 179.891 179.891 178.760 1.131 RESID 62 (E): CA 61.030 61.030 59.778 1.252 RESID 62 (E): CB 29.784 29.784 29.691 0.093 RESID 62 (E): H 9.539 9.539 8.470 1.069 RESID 63 (T): N 108.917 108.917 111.805 -2.888 RESID 63 (T): HA 4.334 4.334 4.166 0.168 RESID 63 (T): C 177.676 177.676 176.183 1.493 RESID 63 (T): CA 63.270 63.270 65.265 -1.995 RESID 63 (T): CB 69.394 69.394 68.534 0.860 RESID 63 (T): H 7.020 7.020 8.348 -1.328 RESID 64 (L): N 122.453 122.453 120.789 1.664 RESID 64 (L): HA 3.795 3.795 3.956 -0.161 RESID 64 (L): C 178.677 178.677 178.645 0.032 RESID 64 (L): CA 58.403 58.403 57.446 0.957 RESID 64 (L): CB 42.505 42.505 41.664 0.841 RESID 64 (L): H 8.486 8.486 7.393 1.093 RESID 65 (M): N 118.821 118.821 118.201 0.620 RESID 65 (M): HA 3.612 3.612 3.908 -0.296 RESID 65 (M): C 177.829 177.829 178.386 -0.557 RESID 65 (M): CA 58.337 58.337 59.680 -1.343 RESID 65 (M): CB 32.070 32.070 32.112 -0.042 RESID 65 (M): H 8.201 8.201 7.340 0.861 RESID 66 (E): N 118.013 118.013 116.823 1.190 RESID 66 (E): HA 4.329 4.329 4.177 0.152 RESID 66 (E): C 177.843 177.843 178.587 -0.744 RESID 66 (E): CA 58.500 58.500 58.829 -0.329 RESID 66 (E): CB 31.176 31.176 29.040 2.136 RESID 66 (E): H 6.614 6.614 7.718 -1.104 RESID 67 (Y): N 121.476 121.476 119.605 1.871 RESID 67 (Y): HA 3.958 3.958 4.045 -0.087 RESID 67 (Y): C 177.174 177.174 177.353 -0.179 RESID 67 (Y): CA 60.431 60.431 60.351 0.080 RESID 67 (Y): CB 40.597 40.597 38.516 2.081 RESID 67 (Y): H 8.055 8.055 7.152 0.903 RESID 68 (L): N 111.349 111.349 118.269 -6.920 RESID 68 (L): HA 2.573 2.573 3.947 -1.374 RESID 68 (L): C 176.974 176.974 178.137 -1.163 RESID 68 (L): CA 55.952 55.952 56.749 -0.797 RESID 68 (L): CB 29.589 29.589 41.726 -12.137 RESID 68 (L): H 8.057 8.057 8.390 -0.333 RESID 69 (E): N 119.386 119.386 116.003 3.383 RESID 69 (E): HA 3.823 3.823 4.571 -0.748 RESID 69 (E): C 176.671 176.671 175.725 0.946 RESID 69 (E): CA 58.972 58.972 56.787 2.185 RESID 69 (E): CB 29.991 29.991 30.437 -0.446 RESID 69 (E): H 6.780 6.780 7.831 -1.051 RESID 70 (N): N 105.939 105.939 115.154 -9.215 RESID 70 (N): HA 4.335 4.335 4.868 -0.533 RESID 70 (N): CA 52.079 52.079 51.897 0.182 RESID 70 (N): CB 38.200 38.200 37.081 1.119 RESID 70 (N): H 6.648 6.648 7.266 -0.618 RESID 71 (P): HA 5.411 5.411 3.078 2.333 RESID 71 (P): C 178.905 178.905 178.233 0.672 RESID 71 (P): CA 68.134 68.134 64.899 3.235 RESID 71 (P): CB 34.099 34.099 31.591 2.508 RESID 72 (K): N 115.879 115.879 117.526 -1.647 RESID 72 (K): HA 5.203 5.203 4.082 1.121 RESID 72 (K): C 178.668 178.668 178.463 0.205 RESID 72 (K): CA 59.533 59.533 59.345 0.188 RESID 72 (K): CB 33.194 33.194 32.187 1.007 RESID 72 (K): H 9.396 9.396 8.070 1.326 RESID 73 (K): N 119.836 119.836 118.550 1.286 RESID 73 (K): HA 4.453 4.453 4.104 0.349 RESID 73 (K): C 179.369 179.369 177.977 1.392 RESID 73 (K): CA 58.516 58.516 58.453 0.063 RESID 73 (K): CB 33.855 33.855 32.208 1.647 RESID 73 (K): H 7.781 7.781 7.887 -0.106 RESID 74 (Y): N 120.782 120.782 118.609 2.173 RESID 74 (Y): HA 4.732 4.732 4.402 0.330 RESID 74 (Y): C 176.660 176.660 175.949 0.711 RESID 74 (Y): CA 62.128 62.128 60.868 1.260 RESID 74 (Y): CB 40.920 40.920 39.891 1.029 RESID 74 (Y): H 8.096 8.096 7.704 0.392 RESID 75 (I): N 115.452 115.452 117.205 -1.753 RESID 75 (I): CA 60.018 60.018 58.545 1.473 RESID 75 (I): H 9.422 9.422 7.779 1.643 RESID 76 (P): HA 5.179 5.179 4.377 0.802 RESID 76 (P): C 179.422 179.422 177.580 1.842 RESID 76 (P): CA 64.964 64.964 64.232 0.732 RESID 76 (P): CB 31.841 31.841 31.944 -0.103 RESID 77 (G): N 111.897 111.897 112.596 -0.699 RESID 77 (G): C 176.491 176.491 174.946 1.545 RESID 77 (G): CA 45.161 45.161 44.756 0.405 RESID 77 (G): H 9.324 9.324 8.355 0.969 RESID 78 (T): N 115.453 115.453 117.337 -1.884 RESID 78 (T): HA 5.253 5.253 4.313 0.940 RESID 78 (T): C 173.519 173.519 174.839 -1.320 RESID 78 (T): CA 62.269 62.269 62.012 0.257 RESID 78 (T): CB 71.000 71.000 70.090 0.910 RESID 78 (T): H 8.977 8.977 7.868 1.109 RESID 79 (K): N 124.047 124.047 128.646 -4.599 RESID 79 (K): HA 4.906 4.906 4.474 0.432 RESID 79 (K): C 175.167 175.167 175.294 -0.127 RESID 79 (K): CA 55.692 55.692 55.731 -0.039 RESID 79 (K): CB 32.367 32.367 31.744 0.623 RESID 79 (K): H 8.233 8.233 8.849 -0.616 RESID 80 (M): N 123.146 123.146 122.910 0.236 RESID 80 (M): HA 2.801 2.801 4.650 -1.849 RESID 80 (M): C 175.469 175.469 173.665 1.804 RESID 80 (M): CA 64.697 64.697 55.673 9.024 RESID 80 (M): CB 33.818 33.818 34.239 -0.421 RESID 80 (M): H 9.208 9.208 7.926 1.282 RESID 81 (I): N 135.607 135.607 127.172 8.435 RESID 81 (I): HA 5.050 5.050 4.421 0.629 RESID 81 (I): C 175.576 175.576 174.814 0.762 RESID 81 (I): CA 61.361 61.361 61.644 -0.283 RESID 81 (I): CB 35.892 35.892 38.323 -2.431 RESID 81 (I): H 8.516 8.516 8.433 0.083 RESID 82 (F): N 126.603 126.603 127.559 -0.956 RESID 82 (F): HA 3.520 3.520 4.890 -1.370 RESID 82 (F): CA 59.849 59.849 57.786 2.063 RESID 82 (F): CB 44.420 44.420 39.788 4.632 RESID 82 (F): H 8.928 8.928 8.294 0.634 RESID 83 (A): CB 40.141 40.141 19.901 20.239 RESID 84 (G): N 100.443 100.443 109.828 -9.385 RESID 84 (G): C 172.206 172.206 174.406 -2.200 RESID 84 (G): CA 43.506 43.506 44.524 -1.018 RESID 84 (G): H 4.719 4.719 8.292 -3.573 RESID 85 (I): N 121.145 121.145 120.255 0.890 RESID 85 (I): HA 3.841 3.841 4.046 -0.205 RESID 85 (I): C 175.135 175.135 176.218 -1.083 RESID 85 (I): CA 59.341 59.341 61.599 -2.259 RESID 85 (I): CB 39.221 39.221 39.354 -0.133 RESID 85 (I): H 7.972 7.972 8.408 -0.436 RESID 86 (K): N 127.686 127.686 123.149 4.537 RESID 86 (K): HA 3.935 3.935 4.467 -0.532 RESID 86 (K): C 178.878 178.878 176.982 1.896 RESID 86 (K): CA 58.742 58.742 56.595 2.147 RESID 86 (K): CB 32.805 32.805 34.030 -1.225 RESID 86 (K): H 8.407 8.407 8.393 0.014 RESID 87 (K): N 120.624 120.624 120.600 0.024 RESID 87 (K): HA 4.125 4.125 4.502 -0.377 RESID 87 (K): CA 57.666 57.666 55.425 2.241 RESID 87 (K): H 8.192 8.192 8.061 0.131 RESID 88 (K): N 129.496 129.496 123.895 5.601 RESID 88 (K): HA 3.470 3.470 4.066 -0.596 RESID 88 (K): C 178.422 178.422 177.679 0.743 RESID 88 (K): CA 60.893 60.893 60.376 0.517 RESID 88 (K): CB 32.773 32.773 31.874 0.899 RESID 88 (K): H 8.953 8.953 8.935 0.018 RESID 89 (T): N 110.431 110.431 112.313 -1.882 RESID 89 (T): HA 3.886 3.886 4.167 -0.281 RESID 89 (T): C 176.160 176.160 176.909 -0.749 RESID 89 (T): CA 65.219 65.219 65.466 -0.247 RESID 89 (T): CB 68.202 68.202 68.276 -0.074 RESID 89 (T): H 8.168 8.168 8.183 -0.015 RESID 90 (E): N 119.164 119.164 121.555 -2.391 RESID 90 (E): HA 3.942 3.942 4.064 -0.122 RESID 90 (E): C 178.756 178.756 179.047 -0.291 RESID 90 (E): CA 58.680 58.680 60.451 -1.771 RESID 90 (E): CB 30.317 30.317 29.271 1.046 RESID 90 (E): H 6.051 6.051 8.769 -2.718 RESID 91 (R): N 117.465 117.465 118.008 -0.543 RESID 91 (R): HA 3.179 3.179 4.126 -0.947 RESID 91 (R): C 177.637 177.637 178.540 -0.903 RESID 91 (R): CA 61.720 61.720 59.224 2.496 RESID 91 (R): CB 31.311 31.311 30.079 1.232 RESID 91 (R): H 7.096 7.096 7.603 -0.507 RESID 92 (E): N 118.048 118.048 120.574 -2.526 RESID 92 (E): HA 3.533 3.533 3.972 -0.439 RESID 92 (E): C 180.174 180.174 178.551 1.623 RESID 92 (E): CA 59.783 59.783 59.940 -0.157 RESID 92 (E): CB 29.837 29.837 29.579 0.258 RESID 92 (E): H 8.252 8.252 8.644 -0.392 RESID 93 (D): N 123.093 123.093 119.911 3.182 RESID 93 (D): HA 4.454 4.454 4.503 -0.049 RESID 93 (D): C 177.791 177.791 178.754 -0.963 RESID 93 (D): CA 58.371 58.371 57.732 0.639 RESID 93 (D): CB 39.567 39.567 40.501 -0.933 RESID 93 (D): H 8.177 8.177 8.477 -0.300 RESID 94 (L): N 121.052 121.052 121.489 -0.437 RESID 94 (L): HA 3.772 3.772 4.382 -0.610 RESID 94 (L): C 178.413 178.413 178.677 -0.264 RESID 94 (L): CA 58.472 58.472 57.748 0.724 RESID 94 (L): CB 41.515 41.515 42.018 -0.503 RESID 94 (L): H 7.942 7.942 7.707 0.235 RESID 95 (I): N 119.807 119.807 119.319 0.488 RESID 95 (I): HA 3.070 3.070 3.833 -0.763 RESID 95 (I): C 176.377 176.377 177.563 -1.186 RESID 95 (I): CA 66.087 66.087 65.504 0.582 RESID 95 (I): CB 37.798 37.798 37.632 0.166 RESID 95 (I): H 8.388 8.388 8.617 -0.229 RESID 96 (A): N 123.152 123.152 123.438 -0.286 RESID 96 (A): HA 3.891 3.891 3.956 -0.065 RESID 96 (A): C 180.944 180.944 179.334 1.610 RESID 96 (A): CA 55.411 55.411 55.188 0.223 RESID 96 (A): CB 17.600 17.600 17.944 -0.344 RESID 96 (A): H 7.768 7.768 8.252 -0.484 RESID 97 (Y): N 118.271 118.271 119.600 -1.329 RESID 97 (Y): HA 4.124 4.124 4.150 -0.026 RESID 97 (Y): C 176.502 176.502 177.293 -0.791 RESID 97 (Y): CA 62.043 62.043 61.158 0.885 RESID 97 (Y): CB 37.649 37.649 38.727 -1.078 RESID 97 (Y): H 7.909 7.909 7.937 -0.028 RESID 98 (L): N 119.198 119.198 120.169 -0.971 RESID 98 (L): HA 3.317 3.317 3.503 -0.186 RESID 98 (L): C 179.347 179.347 179.137 0.210 RESID 98 (L): CA 57.975 57.975 58.369 -0.394 RESID 98 (L): CB 42.100 42.100 41.700 0.400 RESID 98 (L): H 8.706 8.706 8.587 0.119 RESID 99 (K): N 124.160 124.160 117.800 6.360 RESID 99 (K): HA 2.469 2.469 3.461 -0.992 RESID 99 (K): C 177.135 177.135 177.957 -0.822 RESID 99 (K): CA 59.569 59.569 58.851 0.718 RESID 99 (K): CB 32.273 32.273 32.102 0.171 RESID 99 (K): H 8.801 8.801 7.990 0.811 RESID 100 (K): N 117.416 117.416 116.571 0.845 RESID 100 (K): HA 4.058 4.058 4.124 -0.066 RESID 100 (K): C 178.925 178.925 178.105 0.820 RESID 100 (K): CA 58.206 58.206 58.160 0.047 RESID 100 (K): CB 33.716 33.716 32.711 1.005 RESID 100 (K): H 6.728 6.728 7.193 -0.465 RESID 101 (A): N 119.942 119.942 121.311 -1.369 RESID 101 (A): HA 4.017 4.017 4.178 -0.161 RESID 101 (A): C 180.023 180.023 179.020 1.003 RESID 101 (A): CA 55.191 55.191 54.372 0.819 RESID 101 (A): CB 19.281 19.281 17.996 1.285 RESID 101 (A): H 8.600 8.600 7.854 0.746 RESID 102 (T): N 102.435 102.435 110.571 -8.136 RESID 102 (T): HA 4.580 4.580 4.215 0.365 RESID 102 (T): C 173.419 173.419 175.572 -2.153 RESID 102 (T): CA 62.434 62.434 63.869 -1.435 RESID 102 (T): CB 69.700 69.700 68.832 0.869 RESID 102 (T): H 7.874 7.874 8.170 -0.296 RESID 103 (N): N 119.206 119.206 117.153 2.053 RESID 103 (N): HA 4.922 4.922 4.744 0.178 RESID 103 (N): C 174.247 174.247 174.429 -0.182 RESID 103 (N): CA 53.053 53.053 54.002 -0.949 RESID 103 (N): CB 42.095 42.095 39.889 2.206 RESID 103 (N): H 7.110 7.110 8.291 -1.181 N HA C CA CB H RESID 3 (V): -0.713 -0.418 0.936 1.563 0.302 -0.175 RESID 4 (E): 0.962 -0.106 1.560 -1.430 0.737 -0.608 RESID 5 (K): 1.149 -0.295 1.706 1.219 1.108 -0.266 RESID 6 (G): -0.670 ----- -1.049 -0.007 ----- -0.015 RESID 7 (K): 2.896 -0.400 0.004 0.916 0.373 0.382 RESID 8 (K): -2.549 -0.181 0.675 0.348 0.181 -0.430 RESID 9 (I): 1.126 -0.473 -1.200 0.307 0.072 -0.735 RESID 10 (F): 0.206 -0.925 1.756 2.167 0.057 0.777 RESID 11 (V): 5.571 0.541 1.360 1.567 0.799 0.588 RESID 12 (Q): 1.927 -0.141 1.291 2.088 0.312 0.252 RESID 13 (K): -5.372 -0.124 -0.122 -1.333 0.992 0.555 RESID 14 (C): -1.484 -0.173 2.154 -4.027 9.806 0.572 RESID 15 (A): 0.874 2.342 -0.942 1.118 3.237 0.411 RESID 16 (Q): 0.600 0.795 1.951 0.796 0.356 1.524 RESID 17 (C): 0.293 0.942 2.584 1.774 9.958 1.983 RESID 18 (X): -9879.610 ----- -9821.100 -9921.700 ----- -9987.260 RESID 19 (T): 1.939 1.552 1.453 -1.253 2.025 1.780 RESID 20 (V): -5.399 1.192 ----- -1.318 3.790 0.463 RESID 21 (E): ----- -0.294 2.467 3.759 -1.080 1.641 RESID 22 (K): 1.102 0.245 1.358 0.942 -0.176 0.194 RESID 23 (G): 8.222 ----- 1.384 0.565 ----- 1.545 RESID 24 (G): -0.858 ----- 0.282 0.630 ----- 0.207 RESID 25 (K): -0.628 -0.154 4.602 1.225 -0.313 0.749 RESID 26 (H): 2.950 0.537 1.220 0.136 1.465 0.680 RESID 27 (K): -0.222 0.052 ----- 0.054 ----- -0.038 RESID 28 (T): ----- -0.980 -0.709 3.110 0.913 -1.170 RESID 29 (G): -3.996 ----- ----- -5.609 ----- -0.690 RESID 30 (P): ----- -0.896 2.586 -1.365 -3.109 ----- RESID 31 (N): 8.168 1.416 1.716 3.321 2.998 3.099 RESID 32 (L): 1.736 0.592 -0.777 1.354 4.007 1.200 RESID 33 (H): 1.748 ----- 1.721 5.141 ----- 0.448 RESID 34 (G): 1.739 ----- -0.252 0.455 ----- 0.302 RESID 35 (L): -3.160 -0.787 -0.109 0.447 2.372 -0.865 RESID 36 (F): -3.974 -0.782 1.298 0.727 0.410 0.323 RESID 37 (G): -0.288 ----- -0.473 0.631 ----- 0.502 RESID 38 (R): 1.724 0.344 0.317 0.067 2.155 0.015 RESID 39 (K): -0.727 1.034 1.239 0.884 0.729 -0.021 RESID 40 (T): -4.821 -0.163 1.898 -1.646 -0.190 -0.234 RESID 41 (G): -0.951 ----- 1.226 0.624 ----- 0.301 RESID 42 (Q): -3.468 -0.000 0.812 -0.317 -0.136 -0.612 RESID 43 (A): 0.424 0.092 ----- 0.936 0.244 -0.273 RESID 45 (G): ----- ----- 0.124 0.910 ----- 0.584 RESID 46 (F): 0.313 -1.024 -0.622 0.404 -2.088 -0.654 RESID 47 (T): 1.856 -0.361 -1.703 -0.730 -0.509 -0.465 RESID 48 (Y): -0.188 -0.451 2.267 -1.473 2.601 0.101 RESID 49 (T): 2.112 -0.363 1.102 1.682 0.281 1.038 RESID 50 (D): -0.564 -0.069 0.911 -1.383 -0.602 -0.190 RESID 51 (A): -0.539 0.052 1.191 0.931 0.794 -0.292 RESID 52 (N): 2.016 -0.032 1.495 0.315 1.879 0.894 RESID 53 (K): 1.037 -0.410 0.599 1.566 0.573 0.254 RESID 54 (N): -4.050 0.172 1.406 -0.194 0.825 0.404 RESID 55 (K): 5.244 0.379 1.863 1.791 0.763 -0.486 RESID 56 (G): -3.236 ----- 0.966 1.031 ----- -0.518 RESID 57 (I): -2.416 -0.206 0.683 -1.042 0.478 -0.923 RESID 58 (T): -0.056 -0.098 1.447 0.456 -0.011 0.167 RESID 59 (W): 2.537 0.268 -1.652 1.141 1.435 0.640 RESID 60 (K): -1.854 -0.426 -2.208 0.363 -0.986 -0.863 RESID 61 (E): 2.207 -0.751 -0.218 3.603 -0.884 1.508 RESID 62 (E): -2.090 -0.236 1.131 1.252 0.093 1.069 RESID 63 (T): -2.888 0.168 1.493 -1.995 0.860 -1.328 RESID 64 (L): 1.664 -0.161 0.032 0.957 0.841 1.093 RESID 65 (M): 0.620 -0.296 -0.557 -1.343 -0.042 0.861 RESID 66 (E): 1.190 0.152 -0.744 -0.329 2.136 -1.104 RESID 67 (Y): 1.871 -0.087 -0.179 0.080 2.081 0.903 RESID 68 (L): -6.920 -1.374 -1.163 -0.797 -12.137 -0.333 RESID 69 (E): 3.383 -0.748 0.946 2.185 -0.446 -1.051 RESID 70 (N): -9.215 -0.533 ----- 0.182 1.119 -0.618 RESID 71 (P): ----- 2.333 0.672 3.235 2.508 ----- RESID 72 (K): -1.647 1.121 0.205 0.188 1.007 1.326 RESID 73 (K): 1.286 0.349 1.392 0.063 1.647 -0.106 RESID 74 (Y): 2.173 0.330 0.711 1.260 1.029 0.392 RESID 75 (I): -1.753 ----- ----- 1.473 ----- 1.643 RESID 76 (P): ----- 0.802 1.842 0.732 -0.103 ----- RESID 77 (G): -0.699 ----- 1.545 0.405 ----- 0.969 RESID 78 (T): -1.884 0.940 -1.320 0.257 0.910 1.109 RESID 79 (K): -4.599 0.432 -0.127 -0.039 0.623 -0.616 RESID 80 (M): 0.236 -1.849 1.804 9.024 -0.421 1.282 RESID 81 (I): 8.435 0.629 0.762 -0.283 -2.431 0.083 RESID 82 (F): -0.956 -1.370 ----- 2.063 4.632 0.634 RESID 83 (A): ----- ----- ----- ----- 20.239 ----- RESID 84 (G): -9.385 ----- -2.200 -1.018 ----- -3.573 RESID 85 (I): 0.890 -0.205 -1.083 -2.259 -0.133 -0.436 RESID 86 (K): 4.537 -0.532 1.896 2.147 -1.225 0.014 RESID 87 (K): 0.024 -0.377 ----- 2.241 ----- 0.131 RESID 88 (K): 5.601 -0.596 0.743 0.517 0.899 0.018 RESID 89 (T): -1.882 -0.281 -0.749 -0.247 -0.074 -0.015 RESID 90 (E): -2.391 -0.122 -0.291 -1.771 1.046 -2.718 RESID 91 (R): -0.543 -0.947 -0.903 2.496 1.232 -0.507 RESID 92 (E): -2.526 -0.439 1.623 -0.157 0.258 -0.392 RESID 93 (D): 3.182 -0.049 -0.963 0.639 -0.933 -0.300 RESID 94 (L): -0.437 -0.610 -0.264 0.724 -0.503 0.235 RESID 95 (I): 0.488 -0.763 -1.186 0.582 0.166 -0.229 RESID 96 (A): -0.286 -0.065 1.610 0.223 -0.344 -0.484 RESID 97 (Y): -1.329 -0.026 -0.791 0.885 -1.078 -0.028 RESID 98 (L): -0.971 -0.186 0.210 -0.394 0.400 0.119 RESID 99 (K): 6.360 -0.992 -0.822 0.718 0.171 0.811 RESID 100 (K): 0.845 -0.066 0.820 0.047 1.005 -0.465 RESID 101 (A): -1.369 -0.161 1.003 0.819 1.285 0.746 RESID 102 (T): -8.136 0.365 -2.153 -1.435 0.869 -0.296 RESID 103 (N): 2.053 0.178 -0.182 -0.949 2.206 -1.181 DATA CS_STAT_INFO N RMS: 1019.009 ppm Count: 94 Average Difference: 105.120 +/- 1019.007 ppm DATA CS_STAT_INFO HA RMS: 0.691 ppm Count: 108 Average Difference: 0.074 +/- 0.690 ppm DATA CS_STAT_INFO C RMS: 1023.922 ppm Count: 92 Average Difference: 106.219 +/- 1023.978 ppm DATA CS_STAT_INFO CA RMS: 992.171 ppm Count: 100 Average Difference: 98.696 +/- 992.224 ppm DATA CS_STAT_INFO CB RMS: 3.298 ppm Count: 85 Average Difference: -0.917 +/- 3.187 ppm DATA CS_STAT_INFO HN RMS: 1014.053 ppm Count: 97 Average Difference: 102.810 +/- 1014.069 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 124.976 0.351 RESID 2 (D): HA 4.746 4.746 5.009 -0.263 RESID 2 (D): C 176.061 176.061 175.667 0.394 RESID 2 (D): CA 53.144 53.144 53.875 -0.731 RESID 2 (D): CB 42.761 42.761 43.533 -0.772 RESID 2 (D): H 9.430 9.430 7.993 1.437 RESID 3 (V): N 124.442 124.442 125.167 -0.725 RESID 3 (V): HA 3.447 3.447 3.823 -0.376 RESID 3 (V): C 177.705 177.705 176.965 0.740 RESID 3 (V): CA 66.460 66.460 65.519 0.940 RESID 3 (V): CB 32.669 32.669 32.421 0.248 RESID 3 (V): H 8.549 8.549 8.692 -0.143 RESID 4 (E): N 120.767 120.767 120.269 0.498 RESID 4 (E): HA 4.008 4.008 4.137 -0.129 RESID 4 (E): C 180.435 180.435 178.728 1.707 RESID 4 (E): CA 59.058 59.058 60.330 -1.272 RESID 4 (E): CB 29.700 29.700 28.980 0.720 RESID 4 (E): H 8.068 8.068 8.680 -0.612 RESID 5 (K): N 121.422 121.422 119.939 1.483 RESID 5 (K): HA 3.856 3.856 4.141 -0.285 RESID 5 (K): C 180.659 180.659 178.941 1.718 RESID 5 (K): CA 59.831 59.831 58.500 1.331 RESID 5 (K): CB 33.106 33.106 32.021 1.085 RESID 5 (K): H 8.022 8.022 7.836 0.186 RESID 6 (G): N 107.678 107.678 108.374 -0.696 RESID 6 (G): C 174.426 174.426 175.604 -1.178 RESID 6 (G): CA 46.997 46.997 47.052 -0.055 RESID 6 (G): H 8.587 8.587 8.633 -0.046 RESID 7 (K): N 124.439 124.439 121.563 2.876 RESID 7 (K): HA 2.232 2.232 2.560 -0.328 RESID 7 (K): C 177.774 177.774 177.774 0.000 RESID 7 (K): CA 59.470 59.470 58.344 1.126 RESID 7 (K): CB 32.288 32.288 31.844 0.444 RESID 7 (K): H 7.978 7.978 7.650 0.328 RESID 8 (K): N 117.447 117.447 119.879 -2.432 RESID 8 (K): HA 3.850 3.850 4.045 -0.195 RESID 8 (K): C 179.607 179.607 178.954 0.653 RESID 8 (K): CA 59.706 59.706 59.386 0.320 RESID 8 (K): CB 32.498 32.498 32.362 0.136 RESID 8 (K): H 6.903 6.903 7.314 -0.411 RESID 9 (I): N 119.415 119.415 118.455 0.960 RESID 9 (I): HA 3.480 3.480 3.912 -0.432 RESID 9 (I): C 177.247 177.247 178.322 -1.075 RESID 9 (I): CA 64.988 64.988 64.689 0.299 RESID 9 (I): CB 37.682 37.682 37.656 0.026 RESID 9 (I): H 7.492 7.492 8.235 -0.743 RESID 10 (F): N 121.305 121.305 121.446 -0.141 RESID 10 (F): HA 3.416 3.416 4.357 -0.941 RESID 10 (F): C 178.987 178.987 177.038 1.949 RESID 10 (F): CA 63.111 63.111 61.104 2.007 RESID 10 (F): CB 39.903 39.903 39.389 0.514 RESID 10 (F): H 8.371 8.371 7.580 0.791 RESID 11 (V): N 121.877 121.877 116.096 5.781 RESID 11 (V): HA 3.818 3.818 3.237 0.581 RESID 11 (V): C 177.919 177.919 176.708 1.211 RESID 11 (V): CA 66.838 66.838 65.516 1.322 RESID 11 (V): CB 32.371 32.371 31.865 0.506 RESID 11 (V): H 8.840 8.840 8.015 0.825 RESID 12 (Q): N 117.713 117.713 115.162 2.551 RESID 12 (Q): HA 4.107 4.107 4.208 -0.101 RESID 12 (Q): C 178.518 178.518 177.013 1.505 RESID 12 (Q): CA 58.951 58.951 57.036 1.915 RESID 12 (Q): CB 29.917 29.917 29.146 0.771 RESID 12 (Q): H 7.801 7.801 7.564 0.237 RESID 13 (K): N 112.840 112.840 119.291 -6.451 RESID 13 (K): HA 4.286 4.286 4.622 -0.336 RESID 13 (K): C 176.952 176.952 177.059 -0.107 RESID 13 (K): CA 56.950 56.950 58.565 -1.615 RESID 13 (K): CB 35.089 35.089 34.107 0.982 RESID 13 (K): H 8.435 8.435 7.866 0.569 RESID 14 (C): N 115.465 115.465 117.060 -1.595 RESID 14 (C): HA 4.420 4.420 4.655 -0.235 RESID 14 (C): C 178.611 178.611 176.413 2.198 RESID 14 (C): CA 55.043 55.043 59.000 -3.957 RESID 14 (C): CB 37.820 37.820 28.483 9.336 RESID 14 (C): H 8.059 8.059 7.562 0.497 RESID 15 (A): N 123.801 123.801 122.995 0.806 RESID 15 (A): HA 5.926 5.926 3.599 2.327 RESID 15 (A): C 178.892 178.892 179.739 -0.847 RESID 15 (A): CA 55.549 55.549 54.495 1.054 RESID 15 (A): CB 20.741 20.741 17.399 3.342 RESID 15 (A): H 8.081 8.081 7.717 0.364 RESID 16 (Q): N 117.766 117.766 117.685 0.081 RESID 16 (Q): HA 4.677 4.677 3.897 0.780 RESID 16 (Q): C 178.004 178.004 176.549 1.455 RESID 16 (Q): CA 59.499 59.499 58.167 1.332 RESID 16 (Q): CB 29.153 29.153 28.765 0.388 RESID 16 (Q): H 9.882 9.882 8.411 1.471 RESID 17 (C): N 114.749 114.749 115.355 -0.606 RESID 17 (C): HA 5.968 5.968 4.879 1.089 RESID 17 (C): C 175.926 175.926 173.026 2.900 RESID 17 (C): CA 58.348 58.348 56.955 1.393 RESID 17 (C): CB 36.453 36.453 27.807 8.646 RESID 17 (C): H 9.567 9.567 7.778 1.789 RESID 18 (X): N 119.043 119.043 9998.900 -9879.860 RESID 18 (X): C 177.337 177.337 9998.610 -9821.270 RESID 18 (X): CA 77.285 77.285 9999.010 -9921.720 RESID 18 (X): H 10.857 10.857 9998.150 -9987.290 RESID 19 (T): N 114.199 114.199 110.546 3.653 RESID 19 (T): HA 6.203 6.203 4.646 1.557 RESID 19 (T): C 176.450 176.450 174.960 1.490 RESID 19 (T): CA 61.172 61.172 62.285 -1.113 RESID 19 (T): CB 73.084 73.084 70.914 2.170 RESID 19 (T): H 10.573 10.573 8.767 1.806 RESID 20 (V): N 112.153 112.153 117.089 -4.936 RESID 20 (V): HA 4.974 4.974 3.701 1.273 RESID 20 (V): CA 62.595 62.595 64.104 -1.509 RESID 20 (V): CB 33.146 33.146 29.925 3.221 RESID 20 (V): H 8.850 8.850 8.368 0.482 RESID 21 (E): HA 4.623 4.623 5.135 -0.512 RESID 21 (E): C 178.385 178.385 175.830 2.555 RESID 21 (E): CA 57.443 57.443 52.908 4.535 RESID 21 (E): CB 30.716 30.716 31.212 -0.496 RESID 21 (E): H 9.468 9.468 7.840 1.628 RESID 22 (K): N 127.291 127.291 126.091 1.200 RESID 22 (K): HA 3.362 3.362 3.320 0.042 RESID 22 (K): C 178.455 178.455 177.200 1.255 RESID 22 (K): CA 58.772 58.772 58.078 0.694 RESID 22 (K): CB 31.922 31.922 32.255 -0.333 RESID 22 (K): H 9.046 9.046 8.418 0.628 RESID 23 (G): N 118.212 118.212 112.345 5.867 RESID 23 (G): C 175.300 175.300 174.091 1.209 RESID 23 (G): CA 45.495 45.495 44.681 0.813 RESID 23 (G): H 9.382 9.382 7.775 1.607 RESID 24 (G): N 108.270 108.270 108.736 -0.466 RESID 24 (G): C 173.098 173.098 173.054 0.044 RESID 24 (G): CA 45.296 45.296 44.907 0.389 RESID 24 (G): H 8.248 8.248 7.481 0.767 RESID 25 (K): N 119.305 119.305 118.853 0.452 RESID 25 (K): HA 4.226 4.226 4.610 -0.384 RESID 25 (K): C 179.741 179.741 174.283 5.458 RESID 25 (K): CA 56.405 56.405 54.810 1.595 RESID 25 (K): CB 34.069 34.069 34.978 -0.909 RESID 25 (K): H 8.771 8.771 8.113 0.658 RESID 26 (H): N 122.542 122.542 118.582 3.960 RESID 26 (H): HA 5.015 5.015 4.603 0.412 RESID 26 (H): C 176.472 176.472 174.593 1.879 RESID 26 (H): CA 56.321 56.321 55.656 0.665 RESID 26 (H): CB 31.291 31.291 30.030 1.261 RESID 26 (H): H 8.819 8.819 8.301 0.518 RESID 27 (K): N 126.438 126.438 126.959 -0.521 RESID 27 (K): HA 4.640 4.640 4.408 0.232 RESID 27 (K): CA 55.438 55.438 55.413 0.025 RESID 27 (K): H 8.140 8.140 7.991 0.149 RESID 28 (T): HA 3.037 3.037 4.071 -1.034 RESID 28 (T): C 172.334 172.334 173.079 -0.745 RESID 28 (T): CA 66.405 66.405 63.267 3.138 RESID 28 (T): CB 69.165 69.165 68.082 1.083 RESID 28 (T): H 7.895 7.895 8.837 -0.942 RESID 29 (G): N 100.174 100.174 104.363 -4.189 RESID 29 (G): CA 37.770 37.770 43.796 -6.026 RESID 29 (G): H 6.934 6.934 7.503 -0.569 RESID 30 (P): HA 3.711 3.711 4.546 -0.835 RESID 30 (P): C 178.203 178.203 175.895 2.308 RESID 30 (P): CA 60.233 60.233 61.835 -1.602 RESID 30 (P): CB 29.826 29.826 32.627 -2.801 RESID 31 (N): N 127.641 127.641 120.050 7.591 RESID 31 (N): HA 5.911 5.911 4.516 1.395 RESID 31 (N): C 177.382 177.382 176.373 1.009 RESID 31 (N): CA 56.396 56.396 52.867 3.530 RESID 31 (N): CB 41.700 41.700 38.370 3.330 RESID 31 (N): H 11.549 11.549 8.456 3.093 RESID 32 (L): N 122.593 122.593 121.126 1.467 RESID 32 (L): HA 4.966 4.966 4.273 0.693 RESID 32 (L): C 175.707 175.707 176.720 -1.013 RESID 32 (L): CA 54.644 54.644 53.357 1.287 RESID 32 (L): CB 44.788 44.788 39.874 4.914 RESID 32 (L): H 9.534 9.534 8.496 1.038 RESID 33 (H): N 120.713 120.713 120.303 0.410 RESID 33 (H): C 178.262 178.262 176.464 1.798 RESID 33 (H): CA 61.802 61.802 56.981 4.821 RESID 33 (H): H 8.070 8.070 7.344 0.726 RESID 34 (G): N 115.406 115.406 113.604 1.802 RESID 34 (G): C 174.580 174.580 174.803 -0.223 RESID 34 (G): CA 46.358 46.358 45.907 0.451 RESID 34 (G): H 8.969 8.969 8.563 0.406 RESID 35 (L): N 117.613 117.613 120.708 -3.095 RESID 35 (L): HA 3.593 3.593 4.341 -0.748 RESID 35 (L): C 177.238 177.238 177.305 -0.067 RESID 35 (L): CA 58.403 58.403 57.791 0.612 RESID 35 (L): CB 44.635 44.635 42.235 2.400 RESID 35 (L): H 7.114 7.114 7.905 -0.791 RESID 36 (F): N 112.666 112.666 116.341 -3.675 RESID 36 (F): HA 3.751 3.751 4.560 -0.809 RESID 36 (F): C 177.954 177.954 176.667 1.287 RESID 36 (F): CA 60.461 60.461 59.822 0.639 RESID 36 (F): CB 37.505 37.505 37.136 0.369 RESID 36 (F): H 8.604 8.604 8.282 0.322 RESID 37 (G): N 111.885 111.885 112.316 -0.431 RESID 37 (G): C 173.567 173.567 174.125 -0.558 RESID 37 (G): CA 45.263 45.263 44.672 0.591 RESID 37 (G): H 9.282 9.282 8.569 0.713 RESID 38 (R): N 124.259 124.259 122.253 2.006 RESID 38 (R): HA 4.618 4.618 4.344 0.274 RESID 38 (R): C 175.127 175.127 174.886 0.241 RESID 38 (R): CA 55.524 55.524 55.267 0.257 RESID 38 (R): CB 33.658 33.658 31.898 1.760 RESID 38 (R): H 8.166 8.166 8.144 0.022 RESID 39 (K): N 121.624 121.624 121.867 -0.243 RESID 39 (K): HA 4.875 4.875 3.777 1.098 RESID 39 (K): C 177.594 177.594 176.321 1.273 RESID 39 (K): CA 55.876 55.876 55.394 0.482 RESID 39 (K): CB 33.873 33.873 33.019 0.854 RESID 39 (K): H 8.066 8.066 8.149 -0.083 RESID 40 (T): N 109.499 109.499 114.524 -5.025 RESID 40 (T): HA 4.139 4.139 4.234 -0.095 RESID 40 (T): C 176.908 176.908 175.043 1.865 RESID 40 (T): CA 61.858 61.858 63.705 -1.847 RESID 40 (T): CB 69.194 69.194 69.240 -0.046 RESID 40 (T): H 7.543 7.543 7.974 -0.431 RESID 41 (G): N 109.984 109.984 110.517 -0.533 RESID 41 (G): C 174.930 174.930 173.710 1.220 RESID 41 (G): CA 46.206 46.206 45.413 0.793 RESID 41 (G): H 9.139 9.139 8.927 0.212 RESID 42 (Q): N 113.478 113.478 117.773 -4.295 RESID 42 (Q): HA 4.401 4.401 4.372 0.029 RESID 42 (Q): C 175.969 175.969 175.135 0.834 RESID 42 (Q): CA 54.940 54.940 55.013 -0.073 RESID 42 (Q): CB 30.233 30.233 30.439 -0.206 RESID 42 (Q): H 7.683 7.683 8.209 -0.526 RESID 43 (A): N 125.988 125.988 125.112 0.876 RESID 43 (A): HA 4.756 4.756 4.583 0.173 RESID 43 (A): CA 51.910 51.910 51.211 0.699 RESID 43 (A): CB 19.032 19.032 18.881 0.151 RESID 43 (A): H 8.037 8.037 8.287 -0.250 RESID 45 (G): C 172.874 172.874 172.651 0.223 RESID 45 (G): CA 46.173 46.173 44.738 1.435 RESID 45 (G): H 8.898 8.898 8.073 0.825 RESID 46 (F): N 120.026 120.026 121.870 -1.844 RESID 46 (F): HA 3.640 3.640 4.574 -0.934 RESID 46 (F): C 173.430 173.430 175.363 -1.933 RESID 46 (F): CA 56.857 56.857 56.998 -0.141 RESID 46 (F): CB 40.298 40.298 41.223 -0.925 RESID 46 (F): H 6.831 6.831 7.911 -1.080 RESID 47 (T): N 124.028 124.028 120.569 3.459 RESID 47 (T): HA 3.745 3.745 4.044 -0.299 RESID 47 (T): C 171.710 171.710 174.216 -2.506 RESID 47 (T): CA 61.398 61.398 61.219 0.179 RESID 47 (T): CB 67.744 67.744 67.641 0.103 RESID 47 (T): H 6.703 6.703 7.027 -0.324 RESID 48 (Y): N 127.004 127.004 127.768 -0.764 RESID 48 (Y): HA 4.079 4.079 4.554 -0.475 RESID 48 (Y): C 178.877 178.877 176.700 2.177 RESID 48 (Y): CA 57.975 57.975 59.267 -1.292 RESID 48 (Y): CB 41.924 41.924 39.365 2.558 RESID 48 (Y): H 7.958 7.958 7.840 0.118 RESID 49 (T): N 112.939 112.939 111.137 1.802 RESID 49 (T): HA 4.134 4.134 4.485 -0.351 RESID 49 (T): C 176.431 176.431 175.220 1.211 RESID 49 (T): CA 62.520 62.520 60.622 1.898 RESID 49 (T): CB 71.711 71.711 71.797 -0.086 RESID 49 (T): H 9.604 9.604 8.486 1.118 RESID 50 (D): N 123.168 123.168 122.327 0.841 RESID 50 (D): HA 4.220 4.220 4.300 -0.080 RESID 50 (D): C 178.458 178.458 177.514 0.944 RESID 50 (D): CA 57.728 57.728 57.953 -0.225 RESID 50 (D): CB 39.986 39.986 40.803 -0.817 RESID 50 (D): H 8.830 8.830 9.003 -0.173 RESID 51 (A): N 120.162 120.162 120.436 -0.274 RESID 51 (A): HA 4.155 4.155 4.099 0.056 RESID 51 (A): C 180.119 180.119 179.045 1.074 RESID 51 (A): CA 55.626 55.626 54.706 0.920 RESID 51 (A): CB 19.406 19.406 18.682 0.724 RESID 51 (A): H 8.043 8.043 8.390 -0.347 RESID 52 (N): N 117.588 117.588 115.544 2.044 RESID 52 (N): HA 4.661 4.661 4.689 -0.028 RESID 52 (N): C 179.386 179.386 177.806 1.580 RESID 52 (N): CA 55.377 55.377 55.033 0.344 RESID 52 (N): CB 40.692 40.692 38.867 1.825 RESID 52 (N): H 8.548 8.548 7.654 0.894 RESID 53 (K): N 121.697 121.697 120.419 1.278 RESID 53 (K): HA 3.723 3.723 4.181 -0.458 RESID 53 (K): C 177.884 177.884 177.301 0.583 RESID 53 (K): CA 59.869 59.869 58.206 1.663 RESID 53 (K): CB 32.737 32.737 32.139 0.598 RESID 53 (K): H 8.617 8.617 8.278 0.339 RESID 54 (N): N 113.128 113.128 116.866 -3.738 RESID 54 (N): HA 4.715 4.715 4.540 0.175 RESID 54 (N): C 176.487 176.487 175.174 1.313 RESID 54 (N): CA 53.587 53.587 54.144 -0.557 RESID 54 (N): CB 39.383 39.383 38.706 0.677 RESID 54 (N): H 8.155 8.155 7.758 0.397 RESID 55 (K): N 121.902 121.902 117.384 4.518 RESID 55 (K): HA 4.247 4.247 3.813 0.434 RESID 55 (K): C 178.095 178.095 177.002 1.093 RESID 55 (K): CA 58.631 58.631 56.738 1.893 RESID 55 (K): CB 30.548 30.548 29.919 0.629 RESID 55 (K): H 6.992 6.992 7.371 -0.379 RESID 56 (G): N 103.464 103.464 107.270 -3.806 RESID 56 (G): C 174.871 174.871 174.067 0.804 RESID 56 (G): CA 47.054 47.054 45.892 1.162 RESID 56 (G): H 7.814 7.814 8.350 -0.536 RESID 57 (I): N 111.554 111.554 114.741 -3.187 RESID 57 (I): HA 4.463 4.463 4.486 -0.023 RESID 57 (I): C 174.390 174.390 173.569 0.821 RESID 57 (I): CA 58.054 58.054 58.966 -0.912 RESID 57 (I): CB 41.305 41.305 40.407 0.898 RESID 57 (I): H 6.520 6.520 7.224 -0.704 RESID 58 (T): N 116.798 116.798 116.260 0.538 RESID 58 (T): HA 4.123 4.123 4.273 -0.150 RESID 58 (T): C 175.074 175.074 173.991 1.083 RESID 58 (T): CA 62.197 62.197 61.137 1.060 RESID 58 (T): CB 70.074 70.074 69.846 0.228 RESID 58 (T): H 8.234 8.234 8.175 0.059 RESID 59 (W): N 129.587 129.587 126.689 2.898 RESID 59 (W): HA 4.654 4.654 4.387 0.267 RESID 59 (W): C 174.014 174.014 175.842 -1.828 RESID 59 (W): CA 57.586 57.586 56.493 1.093 RESID 59 (W): CB 30.013 30.013 28.654 1.359 RESID 59 (W): H 8.719 8.719 8.040 0.679 RESID 60 (K): N 120.541 120.541 122.158 -1.617 RESID 60 (K): HA 4.267 4.267 4.726 -0.459 RESID 60 (K): C 174.984 174.984 176.903 -1.919 RESID 60 (K): CA 55.062 55.062 55.016 0.046 RESID 60 (K): CB 34.414 34.414 35.423 -1.009 RESID 60 (K): H 7.963 7.963 8.801 -0.838 RESID 61 (E): N 123.394 123.394 121.155 2.239 RESID 61 (E): HA 3.605 3.605 4.285 -0.680 RESID 61 (E): C 178.295 178.295 178.100 0.195 RESID 61 (E): CA 63.716 63.716 60.163 3.553 RESID 61 (E): CB 28.912 28.912 29.796 -0.884 RESID 61 (E): H 10.495 10.495 8.953 1.542 RESID 62 (E): N 114.897 114.897 117.084 -2.187 RESID 62 (E): HA 3.923 3.923 4.194 -0.271 RESID 62 (E): C 179.891 179.891 178.859 1.032 RESID 62 (E): CA 61.030 61.030 59.647 1.383 RESID 62 (E): CB 29.784 29.784 29.010 0.774 RESID 62 (E): H 9.539 9.539 8.590 0.949 RESID 63 (T): N 108.917 108.917 111.882 -2.965 RESID 63 (T): HA 4.334 4.334 4.126 0.208 RESID 63 (T): C 177.676 177.676 176.387 1.289 RESID 63 (T): CA 63.270 63.270 65.484 -2.214 RESID 63 (T): CB 69.394 69.394 68.446 0.948 RESID 63 (T): H 7.020 7.020 8.371 -1.351 RESID 64 (L): N 122.453 122.453 120.532 1.921 RESID 64 (L): HA 3.795 3.795 3.990 -0.195 RESID 64 (L): C 178.677 178.677 178.542 0.135 RESID 64 (L): CA 58.403 58.403 57.141 1.262 RESID 64 (L): CB 42.505 42.505 41.711 0.794 RESID 64 (L): H 8.486 8.486 7.436 1.050 RESID 65 (M): N 118.821 118.821 118.807 0.014 RESID 65 (M): HA 3.612 3.612 3.901 -0.289 RESID 65 (M): C 177.829 177.829 178.388 -0.559 RESID 65 (M): CA 58.337 58.337 59.732 -1.395 RESID 65 (M): CB 32.070 32.070 32.120 -0.050 RESID 65 (M): H 8.201 8.201 7.527 0.674 RESID 66 (E): N 118.013 118.013 117.372 0.641 RESID 66 (E): HA 4.329 4.329 4.282 0.047 RESID 66 (E): C 177.843 177.843 179.093 -1.250 RESID 66 (E): CA 58.500 58.500 58.992 -0.492 RESID 66 (E): CB 31.176 31.176 28.977 2.200 RESID 66 (E): H 6.614 6.614 7.800 -1.186 RESID 67 (Y): N 121.476 121.476 120.543 0.933 RESID 67 (Y): HA 3.958 3.958 4.180 -0.222 RESID 67 (Y): C 177.174 177.174 177.576 -0.402 RESID 67 (Y): CA 60.431 60.431 60.689 -0.258 RESID 67 (Y): CB 40.597 40.597 38.478 2.119 RESID 67 (Y): H 8.055 8.055 7.140 0.915 RESID 68 (L): N 111.349 111.349 118.675 -7.326 RESID 68 (L): HA 2.573 2.573 3.941 -1.368 RESID 68 (L): C 176.974 176.974 178.417 -1.443 RESID 68 (L): CA 55.952 55.952 56.824 -0.872 RESID 68 (L): CB 29.589 29.589 41.831 -12.242 RESID 68 (L): H 8.057 8.057 8.468 -0.411 RESID 69 (E): N 119.386 119.386 117.675 1.711 RESID 69 (E): HA 3.823 3.823 4.367 -0.544 RESID 69 (E): C 176.671 176.671 176.706 -0.035 RESID 69 (E): CA 58.972 58.972 57.970 1.002 RESID 69 (E): CB 29.991 29.991 30.316 -0.325 RESID 69 (E): H 6.780 6.780 8.041 -1.261 RESID 70 (N): N 105.939 105.939 116.510 -10.571 RESID 70 (N): HA 4.335 4.335 4.887 -0.552 RESID 70 (N): CA 52.079 52.079 51.952 0.127 RESID 70 (N): CB 38.200 38.200 38.833 -0.633 RESID 70 (N): H 6.648 6.648 7.301 -0.653 RESID 71 (P): HA 5.411 5.411 2.945 2.466 RESID 71 (P): C 178.905 178.905 177.945 0.960 RESID 71 (P): CA 68.134 68.134 64.950 3.184 RESID 71 (P): CB 34.099 34.099 31.616 2.483 RESID 72 (K): N 115.879 115.879 117.088 -1.209 RESID 72 (K): HA 5.203 5.203 4.060 1.143 RESID 72 (K): C 178.668 178.668 178.722 -0.054 RESID 72 (K): CA 59.533 59.533 58.789 0.744 RESID 72 (K): CB 33.194 33.194 31.869 1.325 RESID 72 (K): H 9.396 9.396 8.300 1.096 RESID 73 (K): N 119.836 119.836 118.490 1.346 RESID 73 (K): HA 4.453 4.453 4.071 0.382 RESID 73 (K): C 179.369 179.369 178.153 1.216 RESID 73 (K): CA 58.516 58.516 58.744 -0.228 RESID 73 (K): CB 33.855 33.855 32.051 1.804 RESID 73 (K): H 7.781 7.781 7.878 -0.097 RESID 74 (Y): N 120.782 120.782 118.465 2.317 RESID 74 (Y): HA 4.732 4.732 4.419 0.313 RESID 74 (Y): C 176.660 176.660 176.685 -0.025 RESID 74 (Y): CA 62.128 62.128 61.025 1.103 RESID 74 (Y): CB 40.920 40.920 40.025 0.895 RESID 74 (Y): H 8.096 8.096 7.778 0.318 RESID 75 (I): N 115.452 115.452 117.154 -1.702 RESID 75 (I): CA 60.018 60.018 58.504 1.514 RESID 75 (I): H 9.422 9.422 7.831 1.591 RESID 76 (P): HA 5.179 5.179 4.306 0.873 RESID 76 (P): C 179.422 179.422 177.291 2.131 RESID 76 (P): CA 64.964 64.964 65.141 -0.177 RESID 76 (P): CB 31.841 31.841 31.737 0.104 RESID 77 (G): N 111.897 111.897 111.595 0.302 RESID 77 (G): C 176.491 176.491 174.303 2.188 RESID 77 (G): CA 45.161 45.161 44.989 0.172 RESID 77 (G): H 9.324 9.324 8.441 0.883 RESID 78 (T): N 115.453 115.453 116.960 -1.507 RESID 78 (T): HA 5.253 5.253 4.328 0.925 RESID 78 (T): C 173.519 173.519 174.359 -0.840 RESID 78 (T): CA 62.269 62.269 62.184 0.085 RESID 78 (T): CB 71.000 71.000 69.973 1.027 RESID 78 (T): H 8.977 8.977 7.795 1.182 RESID 79 (K): N 124.047 124.047 129.434 -5.387 RESID 79 (K): HA 4.906 4.906 4.339 0.567 RESID 79 (K): C 175.167 175.167 175.532 -0.365 RESID 79 (K): CA 55.692 55.692 56.802 -1.110 RESID 79 (K): CB 32.367 32.367 31.954 0.412 RESID 79 (K): H 8.233 8.233 8.841 -0.608 RESID 80 (M): N 123.146 123.146 122.558 0.588 RESID 80 (M): HA 2.801 2.801 4.581 -1.780 RESID 80 (M): C 175.469 175.469 173.263 2.206 RESID 80 (M): CA 64.697 64.697 55.020 9.677 RESID 80 (M): CB 33.818 33.818 34.581 -0.763 RESID 80 (M): H 9.208 9.208 8.011 1.197 RESID 81 (I): N 135.607 135.607 122.657 12.950 RESID 81 (I): HA 5.050 5.050 4.370 0.680 RESID 81 (I): C 175.576 175.576 175.135 0.441 RESID 81 (I): CA 61.361 61.361 61.962 -0.600 RESID 81 (I): CB 35.892 35.892 38.574 -2.682 RESID 81 (I): H 8.516 8.516 8.271 0.245 RESID 82 (F): N 126.603 126.603 127.788 -1.185 RESID 82 (F): HA 3.520 3.520 4.702 -1.182 RESID 82 (F): CA 59.849 59.849 57.913 1.935 RESID 82 (F): CB 44.420 44.420 40.181 4.239 RESID 82 (F): H 8.928 8.928 8.473 0.455 RESID 83 (A): CB 40.141 40.141 19.808 20.332 RESID 84 (G): N 100.443 100.443 109.766 -9.323 RESID 84 (G): C 172.206 172.206 173.331 -1.125 RESID 84 (G): CA 43.506 43.506 44.248 -0.743 RESID 84 (G): H 4.719 4.719 8.251 -3.532 RESID 85 (I): N 121.145 121.145 118.618 2.527 RESID 85 (I): HA 3.841 3.841 4.207 -0.366 RESID 85 (I): C 175.135 175.135 175.757 -0.622 RESID 85 (I): CA 59.341 59.341 60.752 -1.411 RESID 85 (I): CB 39.221 39.221 41.606 -2.385 RESID 85 (I): H 7.972 7.972 7.556 0.416 RESID 86 (K): N 127.686 127.686 123.315 4.371 RESID 86 (K): HA 3.935 3.935 4.501 -0.566 RESID 86 (K): C 178.878 178.878 177.007 1.871 RESID 86 (K): CA 58.742 58.742 56.831 1.911 RESID 86 (K): CB 32.805 32.805 33.742 -0.937 RESID 86 (K): H 8.407 8.407 8.492 -0.085 RESID 87 (K): N 120.624 120.624 120.268 0.356 RESID 87 (K): HA 4.125 4.125 4.515 -0.390 RESID 87 (K): CA 57.666 57.666 55.186 2.480 RESID 87 (K): H 8.192 8.192 8.259 -0.067 RESID 88 (K): N 129.496 129.496 123.821 5.675 RESID 88 (K): HA 3.470 3.470 4.003 -0.533 RESID 88 (K): C 178.422 178.422 177.978 0.444 RESID 88 (K): CA 60.893 60.893 60.705 0.189 RESID 88 (K): CB 32.773 32.773 32.083 0.690 RESID 88 (K): H 8.953 8.953 8.924 0.029 RESID 89 (T): N 110.431 110.431 110.926 -0.495 RESID 89 (T): HA 3.886 3.886 4.118 -0.232 RESID 89 (T): C 176.160 176.160 176.686 -0.526 RESID 89 (T): CA 65.219 65.219 65.138 0.081 RESID 89 (T): CB 68.202 68.202 68.376 -0.174 RESID 89 (T): H 8.168 8.168 8.237 -0.069 RESID 90 (E): N 119.164 119.164 121.483 -2.319 RESID 90 (E): HA 3.942 3.942 4.035 -0.093 RESID 90 (E): C 178.756 178.756 179.088 -0.332 RESID 90 (E): CA 58.680 58.680 60.261 -1.581 RESID 90 (E): CB 30.317 30.317 29.388 0.929 RESID 90 (E): H 6.051 6.051 8.689 -2.638 RESID 91 (R): N 117.465 117.465 118.148 -0.683 RESID 91 (R): HA 3.179 3.179 4.140 -0.961 RESID 91 (R): C 177.637 177.637 178.667 -1.030 RESID 91 (R): CA 61.720 61.720 59.471 2.249 RESID 91 (R): CB 31.311 31.311 30.158 1.153 RESID 91 (R): H 7.096 7.096 7.353 -0.257 RESID 92 (E): N 118.048 118.048 120.458 -2.410 RESID 92 (E): HA 3.533 3.533 4.028 -0.495 RESID 92 (E): C 180.174 180.174 178.758 1.416 RESID 92 (E): CA 59.783 59.783 59.464 0.319 RESID 92 (E): CB 29.837 29.837 29.124 0.713 RESID 92 (E): H 8.252 8.252 8.776 -0.524 RESID 93 (D): N 123.093 123.093 119.792 3.301 RESID 93 (D): HA 4.454 4.454 4.472 -0.018 RESID 93 (D): C 177.791 177.791 178.665 -0.874 RESID 93 (D): CA 58.371 58.371 57.402 0.969 RESID 93 (D): CB 39.567 39.567 40.405 -0.838 RESID 93 (D): H 8.177 8.177 8.443 -0.266 RESID 94 (L): N 121.052 121.052 121.420 -0.368 RESID 94 (L): HA 3.772 3.772 4.357 -0.585 RESID 94 (L): C 178.413 178.413 178.854 -0.441 RESID 94 (L): CA 58.472 58.472 57.788 0.685 RESID 94 (L): CB 41.515 41.515 42.026 -0.511 RESID 94 (L): H 7.942 7.942 7.698 0.244 RESID 95 (I): N 119.807 119.807 119.244 0.563 RESID 95 (I): HA 3.070 3.070 3.830 -0.760 RESID 95 (I): C 176.377 176.377 177.574 -1.197 RESID 95 (I): CA 66.087 66.087 65.544 0.543 RESID 95 (I): CB 37.798 37.798 37.630 0.168 RESID 95 (I): H 8.388 8.388 8.553 -0.165 RESID 96 (A): N 123.152 123.152 123.551 -0.399 RESID 96 (A): HA 3.891 3.891 3.923 -0.032 RESID 96 (A): C 180.944 180.944 178.975 1.969 RESID 96 (A): CA 55.411 55.411 55.203 0.208 RESID 96 (A): CB 17.600 17.600 18.191 -0.591 RESID 96 (A): H 7.768 7.768 8.341 -0.573 RESID 97 (Y): N 118.271 118.271 119.679 -1.408 RESID 97 (Y): HA 4.124 4.124 4.198 -0.074 RESID 97 (Y): C 176.502 176.502 177.274 -0.772 RESID 97 (Y): CA 62.043 62.043 61.100 0.943 RESID 97 (Y): CB 37.649 37.649 38.916 -1.267 RESID 97 (Y): H 7.909 7.909 7.961 -0.052 RESID 98 (L): N 119.198 119.198 120.223 -1.025 RESID 98 (L): HA 3.317 3.317 3.591 -0.274 RESID 98 (L): C 179.347 179.347 179.186 0.161 RESID 98 (L): CA 57.975 57.975 58.415 -0.440 RESID 98 (L): CB 42.100 42.100 41.708 0.392 RESID 98 (L): H 8.706 8.706 8.654 0.052 RESID 99 (K): N 124.160 124.160 119.271 4.889 RESID 99 (K): HA 2.469 2.469 3.748 -1.279 RESID 99 (K): C 177.135 177.135 178.342 -1.207 RESID 99 (K): CA 59.569 59.569 59.118 0.451 RESID 99 (K): CB 32.273 32.273 32.056 0.217 RESID 99 (K): H 8.801 8.801 8.087 0.714 RESID 100 (K): N 117.416 117.416 117.170 0.246 RESID 100 (K): HA 4.058 4.058 3.988 0.070 RESID 100 (K): C 178.925 178.925 178.737 0.188 RESID 100 (K): CA 58.206 58.206 58.680 -0.474 RESID 100 (K): CB 33.716 33.716 32.438 1.278 RESID 100 (K): H 6.728 6.728 7.325 -0.597 RESID 101 (A): N 119.942 119.942 120.863 -0.921 RESID 101 (A): HA 4.017 4.017 4.138 -0.121 RESID 101 (A): C 180.023 180.023 178.821 1.202 RESID 101 (A): CA 55.191 55.191 54.290 0.901 RESID 101 (A): CB 19.281 19.281 18.011 1.270 RESID 101 (A): H 8.600 8.600 7.839 0.761 RESID 102 (T): N 102.435 102.435 109.941 -7.506 RESID 102 (T): HA 4.580 4.580 4.370 0.210 RESID 102 (T): C 173.419 173.419 175.403 -1.984 RESID 102 (T): CA 62.434 62.434 63.520 -1.087 RESID 102 (T): CB 69.700 69.700 68.962 0.738 RESID 102 (T): H 7.874 7.874 8.075 -0.201 RESID 103 (N): N 119.206 119.206 118.250 0.956 RESID 103 (N): HA 4.922 4.922 4.738 0.184 RESID 103 (N): C 174.247 174.247 174.823 -0.576 RESID 103 (N): CA 53.053 53.053 54.157 -1.104 RESID 103 (N): CB 42.095 42.095 39.868 2.227 RESID 103 (N): H 7.110 7.110 7.734 -0.624 N HA C CA CB H RESID 3 (V): -0.725 -0.376 0.740 0.940 0.248 -0.143 RESID 4 (E): 0.498 -0.129 1.707 -1.272 0.720 -0.612 RESID 5 (K): 1.483 -0.285 1.718 1.331 1.085 0.186 RESID 6 (G): -0.696 ----- -1.178 -0.055 ----- -0.046 RESID 7 (K): 2.876 -0.328 0.000 1.126 0.444 0.328 RESID 8 (K): -2.432 -0.195 0.653 0.320 0.136 -0.411 RESID 9 (I): 0.960 -0.432 -1.075 0.299 0.026 -0.743 RESID 10 (F): -0.141 -0.941 1.949 2.007 0.514 0.791 RESID 11 (V): 5.781 0.581 1.211 1.322 0.506 0.825 RESID 12 (Q): 2.551 -0.101 1.505 1.915 0.771 0.237 RESID 13 (K): -6.451 -0.336 -0.107 -1.615 0.982 0.569 RESID 14 (C): -1.595 -0.235 2.198 -3.957 9.336 0.497 RESID 15 (A): 0.806 2.327 -0.847 1.054 3.342 0.364 RESID 16 (Q): 0.081 0.780 1.455 1.332 0.388 1.471 RESID 17 (C): -0.606 1.089 2.900 1.393 8.646 1.789 RESID 18 (X): -9879.860 ----- -9821.270 -9921.720 ----- -9987.290 RESID 19 (T): 3.653 1.557 1.490 -1.113 2.170 1.806 RESID 20 (V): -4.936 1.273 ----- -1.509 3.221 0.482 RESID 21 (E): ----- -0.512 2.555 4.535 -0.496 1.628 RESID 22 (K): 1.200 0.042 1.255 0.694 -0.333 0.628 RESID 23 (G): 5.867 ----- 1.209 0.813 ----- 1.607 RESID 24 (G): -0.466 ----- 0.044 0.389 ----- 0.767 RESID 25 (K): 0.452 -0.384 5.458 1.595 -0.909 0.658 RESID 26 (H): 3.960 0.412 1.879 0.665 1.261 0.518 RESID 27 (K): -0.521 0.232 ----- 0.025 ----- 0.149 RESID 28 (T): ----- -1.034 -0.745 3.138 1.083 -0.942 RESID 29 (G): -4.189 ----- ----- -6.026 ----- -0.569 RESID 30 (P): ----- -0.835 2.308 -1.602 -2.801 ----- RESID 31 (N): 7.591 1.395 1.009 3.530 3.330 3.093 RESID 32 (L): 1.467 0.693 -1.013 1.287 4.914 1.038 RESID 33 (H): 0.410 ----- 1.798 4.821 ----- 0.726 RESID 34 (G): 1.802 ----- -0.223 0.451 ----- 0.406 RESID 35 (L): -3.095 -0.748 -0.067 0.612 2.400 -0.791 RESID 36 (F): -3.675 -0.809 1.287 0.639 0.369 0.322 RESID 37 (G): -0.431 ----- -0.558 0.591 ----- 0.713 RESID 38 (R): 2.006 0.274 0.241 0.257 1.760 0.022 RESID 39 (K): -0.243 1.098 1.273 0.482 0.854 -0.083 RESID 40 (T): -5.025 -0.095 1.865 -1.847 -0.046 -0.431 RESID 41 (G): -0.533 ----- 1.220 0.793 ----- 0.212 RESID 42 (Q): -4.295 0.029 0.834 -0.073 -0.206 -0.526 RESID 43 (A): 0.876 0.173 ----- 0.699 0.151 -0.250 RESID 45 (G): ----- ----- 0.223 1.435 ----- 0.825 RESID 46 (F): -1.844 -0.934 -1.933 -0.141 -0.925 -1.080 RESID 47 (T): 3.459 -0.299 -2.506 0.179 0.103 -0.324 RESID 48 (Y): -0.764 -0.475 2.177 -1.292 2.558 0.118 RESID 49 (T): 1.802 -0.351 1.211 1.898 -0.086 1.118 RESID 50 (D): 0.841 -0.080 0.944 -0.225 -0.817 -0.173 RESID 51 (A): -0.274 0.056 1.074 0.920 0.724 -0.347 RESID 52 (N): 2.044 -0.028 1.580 0.344 1.825 0.894 RESID 53 (K): 1.278 -0.458 0.583 1.663 0.598 0.339 RESID 54 (N): -3.738 0.175 1.313 -0.557 0.677 0.397 RESID 55 (K): 4.518 0.434 1.093 1.893 0.629 -0.379 RESID 56 (G): -3.806 ----- 0.804 1.162 ----- -0.536 RESID 57 (I): -3.187 -0.023 0.821 -0.912 0.898 -0.704 RESID 58 (T): 0.538 -0.150 1.083 1.060 0.228 0.059 RESID 59 (W): 2.898 0.267 -1.828 1.093 1.359 0.679 RESID 60 (K): -1.617 -0.459 -1.919 0.046 -1.009 -0.838 RESID 61 (E): 2.239 -0.680 0.195 3.553 -0.884 1.542 RESID 62 (E): -2.187 -0.271 1.032 1.383 0.774 0.949 RESID 63 (T): -2.965 0.208 1.289 -2.214 0.948 -1.351 RESID 64 (L): 1.921 -0.195 0.135 1.262 0.794 1.050 RESID 65 (M): 0.014 -0.289 -0.559 -1.395 -0.050 0.674 RESID 66 (E): 0.641 0.047 -1.250 -0.492 2.200 -1.186 RESID 67 (Y): 0.933 -0.222 -0.402 -0.258 2.119 0.915 RESID 68 (L): -7.326 -1.368 -1.443 -0.872 -12.242 -0.411 RESID 69 (E): 1.711 -0.544 -0.035 1.002 -0.325 -1.261 RESID 70 (N): -10.571 -0.552 ----- 0.127 -0.633 -0.653 RESID 71 (P): ----- 2.466 0.960 3.184 2.483 ----- RESID 72 (K): -1.209 1.143 -0.054 0.744 1.325 1.096 RESID 73 (K): 1.346 0.382 1.216 -0.228 1.804 -0.097 RESID 74 (Y): 2.317 0.313 -0.025 1.103 0.895 0.318 RESID 75 (I): -1.702 ----- ----- 1.514 ----- 1.591 RESID 76 (P): ----- 0.873 2.131 -0.177 0.104 ----- RESID 77 (G): 0.302 ----- 2.188 0.172 ----- 0.883 RESID 78 (T): -1.507 0.925 -0.840 0.085 1.027 1.182 RESID 79 (K): -5.387 0.567 -0.365 -1.110 0.412 -0.608 RESID 80 (M): 0.588 -1.780 2.206 9.677 -0.763 1.197 RESID 81 (I): 12.950 0.680 0.441 -0.600 -2.682 0.245 RESID 82 (F): -1.185 -1.182 ----- 1.935 4.239 0.455 RESID 83 (A): ----- ----- ----- ----- 20.332 ----- RESID 84 (G): -9.323 ----- -1.125 -0.743 ----- -3.532 RESID 85 (I): 2.527 -0.366 -0.622 -1.411 -2.385 0.416 RESID 86 (K): 4.371 -0.566 1.871 1.911 -0.937 -0.085 RESID 87 (K): 0.356 -0.390 ----- 2.480 ----- -0.067 RESID 88 (K): 5.675 -0.533 0.444 0.189 0.690 0.029 RESID 89 (T): -0.495 -0.232 -0.526 0.081 -0.174 -0.069 RESID 90 (E): -2.319 -0.093 -0.332 -1.581 0.929 -2.638 RESID 91 (R): -0.683 -0.961 -1.030 2.249 1.153 -0.257 RESID 92 (E): -2.410 -0.495 1.416 0.319 0.713 -0.524 RESID 93 (D): 3.301 -0.018 -0.874 0.969 -0.838 -0.266 RESID 94 (L): -0.368 -0.585 -0.441 0.685 -0.511 0.244 RESID 95 (I): 0.563 -0.760 -1.197 0.543 0.168 -0.165 RESID 96 (A): -0.399 -0.032 1.969 0.208 -0.591 -0.573 RESID 97 (Y): -1.408 -0.074 -0.772 0.943 -1.267 -0.052 RESID 98 (L): -1.025 -0.274 0.161 -0.440 0.392 0.052 RESID 99 (K): 4.889 -1.279 -1.207 0.451 0.217 0.714 RESID 100 (K): 0.246 0.070 0.188 -0.474 1.278 -0.597 RESID 101 (A): -0.921 -0.121 1.202 0.901 1.270 0.761 RESID 102 (T): -7.506 0.210 -1.984 -1.087 0.738 -0.201 RESID 103 (N): 0.956 0.184 -0.576 -1.104 2.227 -0.624 DATA CS_STAT_INFO N RMS: 1019.035 ppm Count: 94 Average Difference: 105.172 +/- 1019.028 ppm DATA CS_STAT_INFO HA RMS: 0.706 ppm Count: 108 Average Difference: 0.055 +/- 0.707 ppm DATA CS_STAT_INFO C RMS: 1023.939 ppm Count: 92 Average Difference: 106.270 +/- 1023.990 ppm DATA CS_STAT_INFO CA RMS: 992.174 ppm Count: 100 Average Difference: 98.704 +/- 992.226 ppm DATA CS_STAT_INFO CB RMS: 3.260 ppm Count: 85 Average Difference: -0.880 +/- 3.158 ppm DATA CS_STAT_INFO HN RMS: 1014.056 ppm Count: 97 Average Difference: 102.788 +/- 1014.074 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 124.065 1.262 RESID 2 (D): HA 4.746 4.746 5.020 -0.274 RESID 2 (D): C 176.061 176.061 175.633 0.428 RESID 2 (D): CA 53.144 53.144 53.973 -0.829 RESID 2 (D): CB 42.761 42.761 43.602 -0.841 RESID 2 (D): H 9.430 9.430 7.883 1.547 RESID 3 (V): N 124.442 124.442 125.146 -0.704 RESID 3 (V): HA 3.447 3.447 3.824 -0.377 RESID 3 (V): C 177.705 177.705 176.919 0.786 RESID 3 (V): CA 66.460 66.460 65.510 0.950 RESID 3 (V): CB 32.669 32.669 32.437 0.232 RESID 3 (V): H 8.549 8.549 8.665 -0.116 RESID 4 (E): N 120.767 120.767 120.757 0.010 RESID 4 (E): HA 4.008 4.008 4.165 -0.157 RESID 4 (E): C 180.435 180.435 178.397 2.038 RESID 4 (E): CA 59.058 59.058 60.052 -0.994 RESID 4 (E): CB 29.700 29.700 28.941 0.759 RESID 4 (E): H 8.068 8.068 8.616 -0.548 RESID 5 (K): N 121.422 121.422 119.628 1.794 RESID 5 (K): HA 3.856 3.856 4.120 -0.264 RESID 5 (K): C 180.659 180.659 178.813 1.846 RESID 5 (K): CA 59.831 59.831 58.582 1.249 RESID 5 (K): CB 33.106 33.106 32.012 1.094 RESID 5 (K): H 8.022 8.022 8.302 -0.280 RESID 6 (G): N 107.678 107.678 108.149 -0.471 RESID 6 (G): C 174.426 174.426 175.536 -1.110 RESID 6 (G): CA 46.997 46.997 46.995 0.002 RESID 6 (G): H 8.587 8.587 8.660 -0.073 RESID 7 (K): N 124.439 124.439 121.491 2.948 RESID 7 (K): HA 2.232 2.232 2.662 -0.430 RESID 7 (K): C 177.774 177.774 177.764 0.010 RESID 7 (K): CA 59.470 59.470 58.547 0.923 RESID 7 (K): CB 32.288 32.288 31.910 0.378 RESID 7 (K): H 7.978 7.978 7.431 0.547 RESID 8 (K): N 117.447 117.447 120.016 -2.569 RESID 8 (K): HA 3.850 3.850 4.042 -0.192 RESID 8 (K): C 179.607 179.607 178.954 0.653 RESID 8 (K): CA 59.706 59.706 59.365 0.341 RESID 8 (K): CB 32.498 32.498 32.355 0.144 RESID 8 (K): H 6.903 6.903 7.338 -0.435 RESID 9 (I): N 119.415 119.415 118.384 1.031 RESID 9 (I): HA 3.480 3.480 3.940 -0.460 RESID 9 (I): C 177.247 177.247 178.416 -1.169 RESID 9 (I): CA 64.988 64.988 64.685 0.303 RESID 9 (I): CB 37.682 37.682 37.617 0.065 RESID 9 (I): H 7.492 7.492 8.265 -0.773 RESID 10 (F): N 121.305 121.305 121.467 -0.162 RESID 10 (F): HA 3.416 3.416 4.374 -0.958 RESID 10 (F): C 178.987 178.987 177.017 1.970 RESID 10 (F): CA 63.111 63.111 61.096 2.015 RESID 10 (F): CB 39.903 39.903 39.527 0.376 RESID 10 (F): H 8.371 8.371 7.602 0.769 RESID 11 (V): N 121.877 121.877 115.963 5.914 RESID 11 (V): HA 3.818 3.818 3.308 0.510 RESID 11 (V): C 177.919 177.919 176.696 1.223 RESID 11 (V): CA 66.838 66.838 65.480 1.358 RESID 11 (V): CB 32.371 32.371 31.888 0.483 RESID 11 (V): H 8.840 8.840 8.164 0.676 RESID 12 (Q): N 117.713 117.713 115.291 2.422 RESID 12 (Q): HA 4.107 4.107 4.214 -0.107 RESID 12 (Q): C 178.518 178.518 177.062 1.456 RESID 12 (Q): CA 58.951 58.951 57.106 1.845 RESID 12 (Q): CB 29.917 29.917 29.237 0.680 RESID 12 (Q): H 7.801 7.801 7.572 0.229 RESID 13 (K): N 112.840 112.840 118.298 -5.458 RESID 13 (K): HA 4.286 4.286 4.559 -0.273 RESID 13 (K): C 176.952 176.952 177.144 -0.192 RESID 13 (K): CA 56.950 56.950 58.361 -1.411 RESID 13 (K): CB 35.089 35.089 34.064 1.025 RESID 13 (K): H 8.435 8.435 7.893 0.542 RESID 14 (C): N 115.465 115.465 117.036 -1.571 RESID 14 (C): HA 4.420 4.420 4.596 -0.176 RESID 14 (C): C 178.611 178.611 176.422 2.189 RESID 14 (C): CA 55.043 55.043 59.131 -4.088 RESID 14 (C): CB 37.820 37.820 28.015 9.805 RESID 14 (C): H 8.059 8.059 7.483 0.576 RESID 15 (A): N 123.801 123.801 123.305 0.496 RESID 15 (A): HA 5.926 5.926 3.529 2.397 RESID 15 (A): C 178.892 178.892 178.985 -0.093 RESID 15 (A): CA 55.549 55.549 54.519 1.030 RESID 15 (A): CB 20.741 20.741 17.628 3.113 RESID 15 (A): H 8.081 8.081 7.740 0.341 RESID 16 (Q): N 117.766 117.766 116.263 1.503 RESID 16 (Q): HA 4.677 4.677 3.861 0.816 RESID 16 (Q): C 178.004 178.004 177.302 0.702 RESID 16 (Q): CA 59.499 59.499 58.496 1.003 RESID 16 (Q): CB 29.153 29.153 28.622 0.531 RESID 16 (Q): H 9.882 9.882 8.343 1.539 RESID 17 (C): N 114.749 114.749 115.115 -0.366 RESID 17 (C): HA 5.968 5.968 4.963 1.005 RESID 17 (C): C 175.926 175.926 173.224 2.702 RESID 17 (C): CA 58.348 58.348 56.682 1.666 RESID 17 (C): CB 36.453 36.453 26.945 9.508 RESID 17 (C): H 9.567 9.567 7.705 1.862 RESID 18 (X): N 119.043 119.043 9998.460 -9879.420 RESID 18 (X): C 177.337 177.337 9998.740 -9821.400 RESID 18 (X): CA 77.285 77.285 9999.090 -9921.800 RESID 18 (X): H 10.857 10.857 9998.090 -9987.230 RESID 19 (T): N 114.199 114.199 113.489 0.710 RESID 19 (T): HA 6.203 6.203 4.641 1.562 RESID 19 (T): C 176.450 176.450 175.147 1.303 RESID 19 (T): CA 61.172 61.172 62.074 -0.902 RESID 19 (T): CB 73.084 73.084 70.741 2.343 RESID 19 (T): H 10.573 10.573 8.873 1.700 RESID 20 (V): N 112.153 112.153 117.364 -5.211 RESID 20 (V): HA 4.974 4.974 3.792 1.182 RESID 20 (V): CA 62.595 62.595 63.813 -1.218 RESID 20 (V): CB 33.146 33.146 29.632 3.514 RESID 20 (V): H 8.850 8.850 8.218 0.632 RESID 21 (E): HA 4.623 4.623 4.815 -0.192 RESID 21 (E): C 178.385 178.385 175.919 2.466 RESID 21 (E): CA 57.443 57.443 52.851 4.592 RESID 21 (E): CB 30.716 30.716 31.604 -0.888 RESID 21 (E): H 9.468 9.468 7.855 1.613 RESID 22 (K): N 127.291 127.291 126.538 0.753 RESID 22 (K): HA 3.362 3.362 3.269 0.093 RESID 22 (K): C 178.455 178.455 177.463 0.992 RESID 22 (K): CA 58.772 58.772 57.943 0.829 RESID 22 (K): CB 31.922 31.922 32.179 -0.257 RESID 22 (K): H 9.046 9.046 8.632 0.414 RESID 23 (G): N 118.212 118.212 110.896 7.316 RESID 23 (G): C 175.300 175.300 174.165 1.135 RESID 23 (G): CA 45.495 45.495 44.980 0.515 RESID 23 (G): H 9.382 9.382 7.731 1.651 RESID 24 (G): N 108.270 108.270 108.432 -0.162 RESID 24 (G): C 173.098 173.098 173.046 0.052 RESID 24 (G): CA 45.296 45.296 44.588 0.708 RESID 24 (G): H 8.248 8.248 8.147 0.101 RESID 25 (K): N 119.305 119.305 120.283 -0.978 RESID 25 (K): HA 4.226 4.226 4.348 -0.122 RESID 25 (K): C 179.741 179.741 174.741 5.000 RESID 25 (K): CA 56.405 56.405 54.886 1.519 RESID 25 (K): CB 34.069 34.069 34.066 0.003 RESID 25 (K): H 8.771 8.771 8.217 0.554 RESID 26 (H): N 122.542 122.542 120.514 2.028 RESID 26 (H): HA 5.015 5.015 4.658 0.357 RESID 26 (H): C 176.472 176.472 175.292 1.180 RESID 26 (H): CA 56.321 56.321 55.455 0.866 RESID 26 (H): CB 31.291 31.291 30.595 0.696 RESID 26 (H): H 8.819 8.819 7.836 0.983 RESID 27 (K): N 126.438 126.438 124.740 1.698 RESID 27 (K): HA 4.640 4.640 4.634 0.006 RESID 27 (K): CA 55.438 55.438 55.468 -0.030 RESID 27 (K): H 8.140 8.140 8.090 0.050 RESID 28 (T): HA 3.037 3.037 4.002 -0.965 RESID 28 (T): C 172.334 172.334 173.416 -1.082 RESID 28 (T): CA 66.405 66.405 63.449 2.956 RESID 28 (T): CB 69.165 69.165 68.180 0.985 RESID 28 (T): H 7.895 7.895 9.085 -1.190 RESID 29 (G): N 100.174 100.174 105.036 -4.862 RESID 29 (G): CA 37.770 37.770 43.880 -6.110 RESID 29 (G): H 6.934 6.934 7.787 -0.853 RESID 30 (P): HA 3.711 3.711 4.560 -0.849 RESID 30 (P): C 178.203 178.203 175.555 2.648 RESID 30 (P): CA 60.233 60.233 61.616 -1.383 RESID 30 (P): CB 29.826 29.826 33.234 -3.408 RESID 31 (N): N 127.641 127.641 119.282 8.359 RESID 31 (N): HA 5.911 5.911 4.564 1.347 RESID 31 (N): C 177.382 177.382 176.243 1.139 RESID 31 (N): CA 56.396 56.396 52.796 3.600 RESID 31 (N): CB 41.700 41.700 38.644 3.056 RESID 31 (N): H 11.549 11.549 8.212 3.337 RESID 32 (L): N 122.593 122.593 120.906 1.687 RESID 32 (L): HA 4.966 4.966 4.346 0.620 RESID 32 (L): C 175.707 175.707 176.678 -0.971 RESID 32 (L): CA 54.644 54.644 53.305 1.339 RESID 32 (L): CB 44.788 44.788 39.969 4.819 RESID 32 (L): H 9.534 9.534 8.509 1.025 RESID 33 (H): N 120.713 120.713 120.540 0.173 RESID 33 (H): C 178.262 178.262 176.461 1.801 RESID 33 (H): CA 61.802 61.802 57.120 4.682 RESID 33 (H): H 8.070 8.070 7.367 0.703 RESID 34 (G): N 115.406 115.406 113.647 1.759 RESID 34 (G): C 174.580 174.580 174.815 -0.235 RESID 34 (G): CA 46.358 46.358 45.909 0.449 RESID 34 (G): H 8.969 8.969 8.608 0.361 RESID 35 (L): N 117.613 117.613 120.767 -3.154 RESID 35 (L): HA 3.593 3.593 4.402 -0.809 RESID 35 (L): C 177.238 177.238 177.376 -0.138 RESID 35 (L): CA 58.403 58.403 57.912 0.491 RESID 35 (L): CB 44.635 44.635 42.317 2.318 RESID 35 (L): H 7.114 7.114 7.960 -0.846 RESID 36 (F): N 112.666 112.666 116.640 -3.974 RESID 36 (F): HA 3.751 3.751 4.514 -0.763 RESID 36 (F): C 177.954 177.954 176.722 1.232 RESID 36 (F): CA 60.461 60.461 59.804 0.657 RESID 36 (F): CB 37.505 37.505 37.145 0.360 RESID 36 (F): H 8.604 8.604 8.313 0.291 RESID 37 (G): N 111.885 111.885 112.797 -0.912 RESID 37 (G): C 173.567 173.567 174.150 -0.583 RESID 37 (G): CA 45.263 45.263 44.680 0.583 RESID 37 (G): H 9.282 9.282 9.082 0.200 RESID 38 (R): N 124.259 124.259 122.928 1.331 RESID 38 (R): HA 4.618 4.618 4.183 0.435 RESID 38 (R): C 175.127 175.127 174.540 0.587 RESID 38 (R): CA 55.524 55.524 55.597 -0.073 RESID 38 (R): CB 33.658 33.658 31.292 2.366 RESID 38 (R): H 8.166 8.166 8.116 0.050 RESID 39 (K): N 121.624 121.624 123.780 -2.156 RESID 39 (K): HA 4.875 4.875 3.793 1.082 RESID 39 (K): C 177.594 177.594 175.974 1.620 RESID 39 (K): CA 55.876 55.876 54.927 0.949 RESID 39 (K): CB 33.873 33.873 33.294 0.579 RESID 39 (K): H 8.066 8.066 7.894 0.172 RESID 40 (T): N 109.499 109.499 114.342 -4.843 RESID 40 (T): HA 4.139 4.139 4.365 -0.226 RESID 40 (T): C 176.908 176.908 175.039 1.869 RESID 40 (T): CA 61.858 61.858 63.554 -1.696 RESID 40 (T): CB 69.194 69.194 69.272 -0.078 RESID 40 (T): H 7.543 7.543 7.716 -0.173 RESID 41 (G): N 109.984 109.984 112.096 -2.112 RESID 41 (G): C 174.930 174.930 174.120 0.810 RESID 41 (G): CA 46.206 46.206 44.916 1.290 RESID 41 (G): H 9.139 9.139 8.784 0.355 RESID 42 (Q): N 113.478 113.478 116.364 -2.886 RESID 42 (Q): HA 4.401 4.401 4.315 0.086 RESID 42 (Q): C 175.969 175.969 175.476 0.493 RESID 42 (Q): CA 54.940 54.940 55.349 -0.409 RESID 42 (Q): CB 30.233 30.233 30.780 -0.548 RESID 42 (Q): H 7.683 7.683 8.151 -0.468 RESID 43 (A): N 125.988 125.988 125.864 0.124 RESID 43 (A): HA 4.756 4.756 4.580 0.176 RESID 43 (A): CA 51.910 51.910 50.945 0.965 RESID 43 (A): CB 19.032 19.032 18.990 0.042 RESID 43 (A): H 8.037 8.037 8.036 0.001 RESID 45 (G): C 172.874 172.874 172.439 0.435 RESID 45 (G): CA 46.173 46.173 44.721 1.452 RESID 45 (G): H 8.898 8.898 7.898 1.000 RESID 46 (F): N 120.026 120.026 122.555 -2.529 RESID 46 (F): HA 3.640 3.640 4.474 -0.834 RESID 46 (F): C 173.430 173.430 175.391 -1.961 RESID 46 (F): CA 56.857 56.857 57.182 -0.325 RESID 46 (F): CB 40.298 40.298 40.194 0.104 RESID 46 (F): H 6.831 6.831 7.846 -1.015 RESID 47 (T): N 124.028 124.028 122.439 1.589 RESID 47 (T): HA 3.745 3.745 4.067 -0.322 RESID 47 (T): C 171.710 171.710 173.572 -1.862 RESID 47 (T): CA 61.398 61.398 62.322 -0.924 RESID 47 (T): CB 67.744 67.744 67.376 0.368 RESID 47 (T): H 6.703 6.703 6.920 -0.217 RESID 48 (Y): N 127.004 127.004 127.155 -0.151 RESID 48 (Y): HA 4.079 4.079 4.458 -0.379 RESID 48 (Y): C 178.877 178.877 176.277 2.600 RESID 48 (Y): CA 57.975 57.975 60.022 -2.047 RESID 48 (Y): CB 41.924 41.924 39.272 2.652 RESID 48 (Y): H 7.958 7.958 7.940 0.018 RESID 49 (T): N 112.939 112.939 110.882 2.057 RESID 49 (T): HA 4.134 4.134 4.490 -0.356 RESID 49 (T): C 176.431 176.431 175.469 0.962 RESID 49 (T): CA 62.520 62.520 60.675 1.845 RESID 49 (T): CB 71.711 71.711 71.580 0.131 RESID 49 (T): H 9.604 9.604 8.435 1.169 RESID 50 (D): N 123.168 123.168 123.557 -0.389 RESID 50 (D): HA 4.220 4.220 4.335 -0.115 RESID 50 (D): C 178.458 178.458 177.333 1.125 RESID 50 (D): CA 57.728 57.728 57.886 -0.158 RESID 50 (D): CB 39.986 39.986 40.699 -0.713 RESID 50 (D): H 8.830 8.830 9.049 -0.219 RESID 51 (A): N 120.162 120.162 120.530 -0.368 RESID 51 (A): HA 4.155 4.155 4.118 0.037 RESID 51 (A): C 180.119 180.119 179.088 1.031 RESID 51 (A): CA 55.626 55.626 54.762 0.864 RESID 51 (A): CB 19.406 19.406 18.733 0.673 RESID 51 (A): H 8.043 8.043 8.399 -0.356 RESID 52 (N): N 117.588 117.588 115.614 1.974 RESID 52 (N): HA 4.661 4.661 4.733 -0.072 RESID 52 (N): C 179.386 179.386 177.947 1.439 RESID 52 (N): CA 55.377 55.377 55.111 0.265 RESID 52 (N): CB 40.692 40.692 38.917 1.775 RESID 52 (N): H 8.548 8.548 7.673 0.875 RESID 53 (K): N 121.697 121.697 120.820 0.877 RESID 53 (K): HA 3.723 3.723 4.120 -0.397 RESID 53 (K): C 177.884 177.884 177.367 0.517 RESID 53 (K): CA 59.869 59.869 58.454 1.415 RESID 53 (K): CB 32.737 32.737 32.152 0.585 RESID 53 (K): H 8.617 8.617 8.463 0.154 RESID 54 (N): N 113.128 113.128 116.837 -3.709 RESID 54 (N): HA 4.715 4.715 4.550 0.165 RESID 54 (N): C 176.487 176.487 175.022 1.465 RESID 54 (N): CA 53.587 53.587 54.153 -0.566 RESID 54 (N): CB 39.383 39.383 38.744 0.639 RESID 54 (N): H 8.155 8.155 7.760 0.395 RESID 55 (K): N 121.902 121.902 116.166 5.736 RESID 55 (K): HA 4.247 4.247 3.876 0.371 RESID 55 (K): C 178.095 178.095 175.583 2.512 RESID 55 (K): CA 58.631 58.631 56.916 1.715 RESID 55 (K): CB 30.548 30.548 29.993 0.555 RESID 55 (K): H 6.992 6.992 7.523 -0.531 RESID 56 (G): N 103.464 103.464 106.031 -2.567 RESID 56 (G): C 174.871 174.871 174.017 0.854 RESID 56 (G): CA 47.054 47.054 45.809 1.244 RESID 56 (G): H 7.814 7.814 8.133 -0.319 RESID 57 (I): N 111.554 111.554 114.480 -2.926 RESID 57 (I): HA 4.463 4.463 4.444 0.019 RESID 57 (I): C 174.390 174.390 173.819 0.571 RESID 57 (I): CA 58.054 58.054 59.032 -0.978 RESID 57 (I): CB 41.305 41.305 41.103 0.202 RESID 57 (I): H 6.520 6.520 7.290 -0.770 RESID 58 (T): N 116.798 116.798 117.199 -0.401 RESID 58 (T): HA 4.123 4.123 4.334 -0.211 RESID 58 (T): C 175.074 175.074 174.437 0.637 RESID 58 (T): CA 62.197 62.197 61.726 0.471 RESID 58 (T): CB 70.074 70.074 70.015 0.059 RESID 58 (T): H 8.234 8.234 8.244 -0.010 RESID 59 (W): N 129.587 129.587 128.224 1.363 RESID 59 (W): HA 4.654 4.654 4.585 0.069 RESID 59 (W): C 174.014 174.014 175.979 -1.965 RESID 59 (W): CA 57.586 57.586 56.292 1.294 RESID 59 (W): CB 30.013 30.013 28.326 1.687 RESID 59 (W): H 8.719 8.719 8.275 0.444 RESID 60 (K): N 120.541 120.541 122.633 -2.092 RESID 60 (K): HA 4.267 4.267 4.690 -0.423 RESID 60 (K): C 174.984 174.984 177.078 -2.094 RESID 60 (K): CA 55.062 55.062 54.826 0.236 RESID 60 (K): CB 34.414 34.414 35.368 -0.954 RESID 60 (K): H 7.963 7.963 8.824 -0.861 RESID 61 (E): N 123.394 123.394 121.005 2.389 RESID 61 (E): HA 3.605 3.605 4.322 -0.717 RESID 61 (E): C 178.295 178.295 178.316 -0.021 RESID 61 (E): CA 63.716 63.716 60.269 3.447 RESID 61 (E): CB 28.912 28.912 29.792 -0.880 RESID 61 (E): H 10.495 10.495 8.991 1.504 RESID 62 (E): N 114.897 114.897 116.995 -2.098 RESID 62 (E): HA 3.923 3.923 4.175 -0.252 RESID 62 (E): C 179.891 179.891 178.644 1.247 RESID 62 (E): CA 61.030 61.030 59.169 1.861 RESID 62 (E): CB 29.784 29.784 29.142 0.642 RESID 62 (E): H 9.539 9.539 8.481 1.058 RESID 63 (T): N 108.917 108.917 113.216 -4.299 RESID 63 (T): HA 4.334 4.334 4.162 0.172 RESID 63 (T): C 177.676 177.676 175.962 1.714 RESID 63 (T): CA 63.270 63.270 64.962 -1.692 RESID 63 (T): CB 69.394 69.394 68.267 1.127 RESID 63 (T): H 7.020 7.020 8.284 -1.264 RESID 64 (L): N 122.453 122.453 121.844 0.609 RESID 64 (L): HA 3.795 3.795 3.971 -0.176 RESID 64 (L): C 178.677 178.677 178.724 -0.047 RESID 64 (L): CA 58.403 58.403 57.150 1.253 RESID 64 (L): CB 42.505 42.505 41.686 0.819 RESID 64 (L): H 8.486 8.486 7.377 1.109 RESID 65 (M): N 118.821 118.821 118.698 0.123 RESID 65 (M): HA 3.612 3.612 3.898 -0.286 RESID 65 (M): C 177.829 177.829 178.496 -0.667 RESID 65 (M): CA 58.337 58.337 59.881 -1.544 RESID 65 (M): CB 32.070 32.070 32.220 -0.150 RESID 65 (M): H 8.201 8.201 7.582 0.619 RESID 66 (E): N 118.013 118.013 117.230 0.783 RESID 66 (E): HA 4.329 4.329 4.140 0.189 RESID 66 (E): C 177.843 177.843 179.025 -1.182 RESID 66 (E): CA 58.500 58.500 58.901 -0.401 RESID 66 (E): CB 31.176 31.176 29.000 2.176 RESID 66 (E): H 6.614 6.614 7.806 -1.192 RESID 67 (Y): N 121.476 121.476 120.609 0.867 RESID 67 (Y): HA 3.958 3.958 4.093 -0.135 RESID 67 (Y): C 177.174 177.174 177.508 -0.334 RESID 67 (Y): CA 60.431 60.431 60.569 -0.138 RESID 67 (Y): CB 40.597 40.597 38.420 2.177 RESID 67 (Y): H 8.055 8.055 7.224 0.831 RESID 68 (L): N 111.349 111.349 118.676 -7.327 RESID 68 (L): HA 2.573 2.573 3.941 -1.368 RESID 68 (L): C 176.974 176.974 178.408 -1.434 RESID 68 (L): CA 55.952 55.952 56.865 -0.913 RESID 68 (L): CB 29.589 29.589 41.789 -12.200 RESID 68 (L): H 8.057 8.057 8.489 -0.432 RESID 69 (E): N 119.386 119.386 117.894 1.492 RESID 69 (E): HA 3.823 3.823 4.422 -0.599 RESID 69 (E): C 176.671 176.671 176.565 0.106 RESID 69 (E): CA 58.972 58.972 57.728 1.244 RESID 69 (E): CB 29.991 29.991 30.347 -0.356 RESID 69 (E): H 6.780 6.780 7.943 -1.163 RESID 70 (N): N 105.939 105.939 116.641 -10.702 RESID 70 (N): HA 4.335 4.335 4.900 -0.565 RESID 70 (N): CA 52.079 52.079 51.838 0.241 RESID 70 (N): CB 38.200 38.200 38.945 -0.745 RESID 70 (N): H 6.648 6.648 7.286 -0.638 RESID 71 (P): HA 5.411 5.411 3.051 2.360 RESID 71 (P): C 178.905 178.905 177.875 1.030 RESID 71 (P): CA 68.134 68.134 64.671 3.463 RESID 71 (P): CB 34.099 34.099 31.522 2.577 RESID 72 (K): N 115.879 115.879 117.373 -1.494 RESID 72 (K): HA 5.203 5.203 4.069 1.134 RESID 72 (K): C 178.668 178.668 178.694 -0.026 RESID 72 (K): CA 59.533 59.533 58.711 0.822 RESID 72 (K): CB 33.194 33.194 31.833 1.361 RESID 72 (K): H 9.396 9.396 8.269 1.127 RESID 73 (K): N 119.836 119.836 117.783 2.053 RESID 73 (K): HA 4.453 4.453 4.053 0.400 RESID 73 (K): C 179.369 179.369 178.647 0.722 RESID 73 (K): CA 58.516 58.516 58.812 -0.296 RESID 73 (K): CB 33.855 33.855 32.110 1.745 RESID 73 (K): H 7.781 7.781 7.970 -0.189 RESID 74 (Y): N 120.782 120.782 118.417 2.365 RESID 74 (Y): HA 4.732 4.732 4.331 0.401 RESID 74 (Y): C 176.660 176.660 176.358 0.302 RESID 74 (Y): CA 62.128 62.128 61.127 1.001 RESID 74 (Y): CB 40.920 40.920 39.947 0.973 RESID 74 (Y): H 8.096 8.096 7.700 0.396 RESID 75 (I): N 115.452 115.452 117.121 -1.669 RESID 75 (I): CA 60.018 60.018 58.932 1.086 RESID 75 (I): H 9.422 9.422 7.576 1.846 RESID 76 (P): HA 5.179 5.179 4.316 0.863 RESID 76 (P): C 179.422 179.422 177.325 2.097 RESID 76 (P): CA 64.964 64.964 65.142 -0.179 RESID 76 (P): CB 31.841 31.841 31.744 0.097 RESID 77 (G): N 111.897 111.897 111.492 0.405 RESID 77 (G): C 176.491 176.491 174.510 1.981 RESID 77 (G): CA 45.161 45.161 44.899 0.262 RESID 77 (G): H 9.324 9.324 8.462 0.862 RESID 78 (T): N 115.453 115.453 117.546 -2.093 RESID 78 (T): HA 5.253 5.253 4.229 1.024 RESID 78 (T): C 173.519 173.519 174.654 -1.135 RESID 78 (T): CA 62.269 62.269 62.854 -0.585 RESID 78 (T): CB 71.000 71.000 70.144 0.856 RESID 78 (T): H 8.977 8.977 7.813 1.164 RESID 79 (K): N 124.047 124.047 129.523 -5.476 RESID 79 (K): HA 4.906 4.906 4.312 0.594 RESID 79 (K): C 175.167 175.167 174.973 0.194 RESID 79 (K): CA 55.692 55.692 56.401 -0.709 RESID 79 (K): CB 32.367 32.367 31.536 0.831 RESID 79 (K): H 8.233 8.233 8.830 -0.597 RESID 80 (M): N 123.146 123.146 123.376 -0.230 RESID 80 (M): HA 2.801 2.801 4.604 -1.803 RESID 80 (M): C 175.469 175.469 173.639 1.830 RESID 80 (M): CA 64.697 64.697 55.656 9.041 RESID 80 (M): CB 33.818 33.818 34.089 -0.271 RESID 80 (M): H 9.208 9.208 7.842 1.366 RESID 81 (I): N 135.607 135.607 126.983 8.624 RESID 81 (I): HA 5.050 5.050 4.407 0.643 RESID 81 (I): C 175.576 175.576 174.782 0.794 RESID 81 (I): CA 61.361 61.361 61.637 -0.276 RESID 81 (I): CB 35.892 35.892 38.246 -2.354 RESID 81 (I): H 8.516 8.516 8.398 0.118 RESID 82 (F): N 126.603 126.603 127.425 -0.822 RESID 82 (F): HA 3.520 3.520 4.905 -1.385 RESID 82 (F): CA 59.849 59.849 57.734 2.115 RESID 82 (F): CB 44.420 44.420 39.850 4.570 RESID 82 (F): H 8.928 8.928 8.268 0.660 RESID 83 (A): CB 40.141 40.141 20.096 20.045 RESID 84 (G): N 100.443 100.443 109.307 -8.864 RESID 84 (G): C 172.206 172.206 173.489 -1.283 RESID 84 (G): CA 43.506 43.506 43.820 -0.314 RESID 84 (G): H 4.719 4.719 8.258 -3.539 RESID 85 (I): N 121.145 121.145 118.383 2.762 RESID 85 (I): HA 3.841 3.841 4.196 -0.355 RESID 85 (I): C 175.135 175.135 176.227 -1.092 RESID 85 (I): CA 59.341 59.341 60.640 -1.299 RESID 85 (I): CB 39.221 39.221 40.661 -1.440 RESID 85 (I): H 7.972 7.972 7.941 0.031 RESID 86 (K): N 127.686 127.686 122.784 4.902 RESID 86 (K): HA 3.935 3.935 4.515 -0.580 RESID 86 (K): C 178.878 178.878 177.115 1.763 RESID 86 (K): CA 58.742 58.742 55.890 2.852 RESID 86 (K): CB 32.805 32.805 33.659 -0.854 RESID 86 (K): H 8.407 8.407 8.446 -0.039 RESID 87 (K): N 120.624 120.624 121.112 -0.488 RESID 87 (K): HA 4.125 4.125 4.527 -0.402 RESID 87 (K): CA 57.666 57.666 55.380 2.286 RESID 87 (K): H 8.192 8.192 8.234 -0.042 RESID 88 (K): N 129.496 129.496 123.576 5.920 RESID 88 (K): HA 3.470 3.470 4.031 -0.561 RESID 88 (K): C 178.422 178.422 177.825 0.597 RESID 88 (K): CA 60.893 60.893 60.612 0.281 RESID 88 (K): CB 32.773 32.773 32.007 0.766 RESID 88 (K): H 8.953 8.953 8.940 0.013 RESID 89 (T): N 110.431 110.431 112.039 -1.608 RESID 89 (T): HA 3.886 3.886 4.129 -0.243 RESID 89 (T): C 176.160 176.160 176.737 -0.577 RESID 89 (T): CA 65.219 65.219 65.607 -0.388 RESID 89 (T): CB 68.202 68.202 67.971 0.231 RESID 89 (T): H 8.168 8.168 8.198 -0.030 RESID 90 (E): N 119.164 119.164 121.543 -2.379 RESID 90 (E): HA 3.942 3.942 3.988 -0.046 RESID 90 (E): C 178.756 178.756 178.991 -0.235 RESID 90 (E): CA 58.680 58.680 60.551 -1.871 RESID 90 (E): CB 30.317 30.317 29.346 0.971 RESID 90 (E): H 6.051 6.051 8.702 -2.651 RESID 91 (R): N 117.465 117.465 117.763 -0.298 RESID 91 (R): HA 3.179 3.179 4.126 -0.947 RESID 91 (R): C 177.637 177.637 178.591 -0.954 RESID 91 (R): CA 61.720 61.720 59.230 2.490 RESID 91 (R): CB 31.311 31.311 30.058 1.252 RESID 91 (R): H 7.096 7.096 7.633 -0.537 RESID 92 (E): N 118.048 118.048 120.653 -2.605 RESID 92 (E): HA 3.533 3.533 3.942 -0.409 RESID 92 (E): C 180.174 180.174 178.618 1.556 RESID 92 (E): CA 59.783 59.783 59.961 -0.178 RESID 92 (E): CB 29.837 29.837 29.584 0.253 RESID 92 (E): H 8.252 8.252 8.623 -0.371 RESID 93 (D): N 123.093 123.093 119.625 3.468 RESID 93 (D): HA 4.454 4.454 4.487 -0.033 RESID 93 (D): C 177.791 177.791 178.703 -0.912 RESID 93 (D): CA 58.371 58.371 57.407 0.964 RESID 93 (D): CB 39.567 39.567 40.459 -0.892 RESID 93 (D): H 8.177 8.177 8.572 -0.395 RESID 94 (L): N 121.052 121.052 121.525 -0.473 RESID 94 (L): HA 3.772 3.772 4.367 -0.595 RESID 94 (L): C 178.413 178.413 178.971 -0.558 RESID 94 (L): CA 58.472 58.472 57.749 0.723 RESID 94 (L): CB 41.515 41.515 41.998 -0.484 RESID 94 (L): H 7.942 7.942 7.718 0.224 RESID 95 (I): N 119.807 119.807 119.127 0.680 RESID 95 (I): HA 3.070 3.070 3.851 -0.781 RESID 95 (I): C 176.377 176.377 177.588 -1.211 RESID 95 (I): CA 66.087 66.087 65.490 0.597 RESID 95 (I): CB 37.798 37.798 37.657 0.141 RESID 95 (I): H 8.388 8.388 8.574 -0.186 RESID 96 (A): N 123.152 123.152 123.658 -0.506 RESID 96 (A): HA 3.891 3.891 3.939 -0.048 RESID 96 (A): C 180.944 180.944 179.096 1.848 RESID 96 (A): CA 55.411 55.411 55.129 0.282 RESID 96 (A): CB 17.600 17.600 18.037 -0.437 RESID 96 (A): H 7.768 7.768 8.302 -0.534 RESID 97 (Y): N 118.271 118.271 119.711 -1.440 RESID 97 (Y): HA 4.124 4.124 4.179 -0.055 RESID 97 (Y): C 176.502 176.502 177.294 -0.792 RESID 97 (Y): CA 62.043 62.043 61.084 0.959 RESID 97 (Y): CB 37.649 37.649 38.839 -1.190 RESID 97 (Y): H 7.909 7.909 8.145 -0.236 RESID 98 (L): N 119.198 119.198 120.036 -0.838 RESID 98 (L): HA 3.317 3.317 3.581 -0.264 RESID 98 (L): C 179.347 179.347 179.301 0.046 RESID 98 (L): CA 57.975 57.975 58.389 -0.414 RESID 98 (L): CB 42.100 42.100 41.684 0.416 RESID 98 (L): H 8.706 8.706 8.618 0.088 RESID 99 (K): N 124.160 124.160 119.090 5.070 RESID 99 (K): HA 2.469 2.469 3.498 -1.029 RESID 99 (K): C 177.135 177.135 177.933 -0.798 RESID 99 (K): CA 59.569 59.569 58.935 0.634 RESID 99 (K): CB 32.273 32.273 31.999 0.274 RESID 99 (K): H 8.801 8.801 7.990 0.811 RESID 100 (K): N 117.416 117.416 115.812 1.604 RESID 100 (K): HA 4.058 4.058 4.025 0.033 RESID 100 (K): C 178.925 178.925 178.495 0.430 RESID 100 (K): CA 58.206 58.206 58.561 -0.355 RESID 100 (K): CB 33.716 33.716 32.494 1.222 RESID 100 (K): H 6.728 6.728 7.304 -0.576 RESID 101 (A): N 119.942 119.942 121.325 -1.383 RESID 101 (A): HA 4.017 4.017 4.121 -0.104 RESID 101 (A): C 180.023 180.023 179.042 0.981 RESID 101 (A): CA 55.191 55.191 54.386 0.805 RESID 101 (A): CB 19.281 19.281 18.053 1.228 RESID 101 (A): H 8.600 8.600 7.926 0.674 RESID 102 (T): N 102.435 102.435 109.932 -7.497 RESID 102 (T): HA 4.580 4.580 4.344 0.236 RESID 102 (T): C 173.419 173.419 175.176 -1.757 RESID 102 (T): CA 62.434 62.434 63.986 -1.552 RESID 102 (T): CB 69.700 69.700 69.006 0.694 RESID 102 (T): H 7.874 7.874 8.250 -0.376 RESID 103 (N): N 119.206 119.206 117.638 1.568 RESID 103 (N): HA 4.922 4.922 4.806 0.116 RESID 103 (N): C 174.247 174.247 174.889 -0.642 RESID 103 (N): CA 53.053 53.053 53.811 -0.758 RESID 103 (N): CB 42.095 42.095 39.628 2.467 RESID 103 (N): H 7.110 7.110 7.802 -0.692 N HA C CA CB H RESID 3 (V): -0.704 -0.377 0.786 0.950 0.232 -0.116 RESID 4 (E): 0.010 -0.157 2.038 -0.994 0.759 -0.548 RESID 5 (K): 1.794 -0.264 1.846 1.249 1.094 -0.280 RESID 6 (G): -0.471 ----- -1.110 0.002 ----- -0.073 RESID 7 (K): 2.948 -0.430 0.010 0.923 0.378 0.547 RESID 8 (K): -2.569 -0.192 0.653 0.341 0.144 -0.435 RESID 9 (I): 1.031 -0.460 -1.169 0.303 0.065 -0.773 RESID 10 (F): -0.162 -0.958 1.970 2.015 0.376 0.769 RESID 11 (V): 5.914 0.510 1.223 1.358 0.483 0.676 RESID 12 (Q): 2.422 -0.107 1.456 1.845 0.680 0.229 RESID 13 (K): -5.458 -0.273 -0.192 -1.411 1.025 0.542 RESID 14 (C): -1.571 -0.176 2.189 -4.088 9.805 0.576 RESID 15 (A): 0.496 2.397 -0.093 1.030 3.113 0.341 RESID 16 (Q): 1.503 0.816 0.702 1.003 0.531 1.539 RESID 17 (C): -0.366 1.005 2.702 1.666 9.508 1.862 RESID 18 (X): -9879.420 ----- -9821.400 -9921.800 ----- -9987.230 RESID 19 (T): 0.710 1.562 1.303 -0.902 2.343 1.700 RESID 20 (V): -5.211 1.182 ----- -1.218 3.514 0.632 RESID 21 (E): ----- -0.192 2.466 4.592 -0.888 1.613 RESID 22 (K): 0.753 0.093 0.992 0.829 -0.257 0.414 RESID 23 (G): 7.316 ----- 1.135 0.515 ----- 1.651 RESID 24 (G): -0.162 ----- 0.052 0.708 ----- 0.101 RESID 25 (K): -0.978 -0.122 5.000 1.519 0.003 0.554 RESID 26 (H): 2.028 0.357 1.180 0.866 0.696 0.983 RESID 27 (K): 1.698 0.006 ----- -0.030 ----- 0.050 RESID 28 (T): ----- -0.965 -1.082 2.956 0.985 -1.190 RESID 29 (G): -4.862 ----- ----- -6.110 ----- -0.853 RESID 30 (P): ----- -0.849 2.648 -1.383 -3.408 ----- RESID 31 (N): 8.359 1.347 1.139 3.600 3.056 3.337 RESID 32 (L): 1.687 0.620 -0.971 1.339 4.819 1.025 RESID 33 (H): 0.173 ----- 1.801 4.682 ----- 0.703 RESID 34 (G): 1.759 ----- -0.235 0.449 ----- 0.361 RESID 35 (L): -3.154 -0.809 -0.138 0.491 2.318 -0.846 RESID 36 (F): -3.974 -0.763 1.232 0.657 0.360 0.291 RESID 37 (G): -0.912 ----- -0.583 0.583 ----- 0.200 RESID 38 (R): 1.331 0.435 0.587 -0.073 2.366 0.050 RESID 39 (K): -2.156 1.082 1.620 0.949 0.579 0.172 RESID 40 (T): -4.843 -0.226 1.869 -1.696 -0.078 -0.173 RESID 41 (G): -2.112 ----- 0.810 1.290 ----- 0.355 RESID 42 (Q): -2.886 0.086 0.493 -0.409 -0.548 -0.468 RESID 43 (A): 0.124 0.176 ----- 0.965 0.042 0.001 RESID 45 (G): ----- ----- 0.435 1.452 ----- 1.000 RESID 46 (F): -2.529 -0.834 -1.961 -0.325 0.104 -1.015 RESID 47 (T): 1.589 -0.322 -1.862 -0.924 0.368 -0.217 RESID 48 (Y): -0.151 -0.379 2.600 -2.047 2.652 0.018 RESID 49 (T): 2.057 -0.356 0.962 1.845 0.131 1.169 RESID 50 (D): -0.389 -0.115 1.125 -0.158 -0.713 -0.219 RESID 51 (A): -0.368 0.037 1.031 0.864 0.673 -0.356 RESID 52 (N): 1.974 -0.072 1.439 0.265 1.775 0.875 RESID 53 (K): 0.877 -0.397 0.517 1.415 0.585 0.154 RESID 54 (N): -3.709 0.165 1.465 -0.566 0.639 0.395 RESID 55 (K): 5.736 0.371 2.512 1.715 0.555 -0.531 RESID 56 (G): -2.567 ----- 0.854 1.244 ----- -0.319 RESID 57 (I): -2.926 0.019 0.571 -0.978 0.202 -0.770 RESID 58 (T): -0.401 -0.211 0.637 0.471 0.059 -0.010 RESID 59 (W): 1.363 0.069 -1.965 1.294 1.687 0.444 RESID 60 (K): -2.092 -0.423 -2.094 0.236 -0.954 -0.861 RESID 61 (E): 2.389 -0.717 -0.021 3.447 -0.880 1.504 RESID 62 (E): -2.098 -0.252 1.247 1.861 0.642 1.058 RESID 63 (T): -4.299 0.172 1.714 -1.692 1.127 -1.264 RESID 64 (L): 0.609 -0.176 -0.047 1.253 0.819 1.109 RESID 65 (M): 0.123 -0.286 -0.667 -1.544 -0.150 0.619 RESID 66 (E): 0.783 0.189 -1.182 -0.401 2.176 -1.192 RESID 67 (Y): 0.867 -0.135 -0.334 -0.138 2.177 0.831 RESID 68 (L): -7.327 -1.368 -1.434 -0.913 -12.200 -0.432 RESID 69 (E): 1.492 -0.599 0.106 1.244 -0.356 -1.163 RESID 70 (N): -10.702 -0.565 ----- 0.241 -0.745 -0.638 RESID 71 (P): ----- 2.360 1.030 3.463 2.577 ----- RESID 72 (K): -1.494 1.134 -0.026 0.822 1.361 1.127 RESID 73 (K): 2.053 0.400 0.722 -0.296 1.745 -0.189 RESID 74 (Y): 2.365 0.401 0.302 1.001 0.973 0.396 RESID 75 (I): -1.669 ----- ----- 1.086 ----- 1.846 RESID 76 (P): ----- 0.863 2.097 -0.179 0.097 ----- RESID 77 (G): 0.405 ----- 1.981 0.262 ----- 0.862 RESID 78 (T): -2.093 1.024 -1.135 -0.585 0.856 1.164 RESID 79 (K): -5.476 0.594 0.194 -0.709 0.831 -0.597 RESID 80 (M): -0.230 -1.803 1.830 9.041 -0.271 1.366 RESID 81 (I): 8.624 0.643 0.794 -0.276 -2.354 0.118 RESID 82 (F): -0.822 -1.385 ----- 2.115 4.570 0.660 RESID 83 (A): ----- ----- ----- ----- 20.045 ----- RESID 84 (G): -8.864 ----- -1.283 -0.314 ----- -3.539 RESID 85 (I): 2.762 -0.355 -1.092 -1.299 -1.440 0.031 RESID 86 (K): 4.902 -0.580 1.763 2.852 -0.854 -0.039 RESID 87 (K): -0.488 -0.402 ----- 2.286 ----- -0.042 RESID 88 (K): 5.920 -0.561 0.597 0.281 0.766 0.013 RESID 89 (T): -1.608 -0.243 -0.577 -0.388 0.231 -0.030 RESID 90 (E): -2.379 -0.046 -0.235 -1.871 0.971 -2.651 RESID 91 (R): -0.298 -0.947 -0.954 2.490 1.252 -0.537 RESID 92 (E): -2.605 -0.409 1.556 -0.178 0.253 -0.371 RESID 93 (D): 3.468 -0.033 -0.912 0.964 -0.892 -0.395 RESID 94 (L): -0.473 -0.595 -0.558 0.723 -0.484 0.224 RESID 95 (I): 0.680 -0.781 -1.211 0.597 0.141 -0.186 RESID 96 (A): -0.506 -0.048 1.848 0.282 -0.437 -0.534 RESID 97 (Y): -1.440 -0.055 -0.792 0.959 -1.190 -0.236 RESID 98 (L): -0.838 -0.264 0.046 -0.414 0.416 0.088 RESID 99 (K): 5.070 -1.029 -0.798 0.634 0.274 0.811 RESID 100 (K): 1.604 0.033 0.430 -0.355 1.222 -0.576 RESID 101 (A): -1.383 -0.104 0.981 0.805 1.228 0.674 RESID 102 (T): -7.497 0.236 -1.757 -1.552 0.694 -0.376 RESID 103 (N): 1.568 0.116 -0.642 -0.758 2.467 -0.692 DATA CS_STAT_INFO N RMS: 1018.989 ppm Count: 94 Average Difference: 105.309 +/- 1018.968 ppm DATA CS_STAT_INFO HA RMS: 0.721 ppm Count: 108 Average Difference: 0.061 +/- 0.722 ppm DATA CS_STAT_INFO C RMS: 1023.953 ppm Count: 92 Average Difference: 106.270 +/- 1024.004 ppm DATA CS_STAT_INFO CA RMS: 992.182 ppm Count: 100 Average Difference: 98.706 +/- 992.234 ppm DATA CS_STAT_INFO CB RMS: 3.283 ppm Count: 85 Average Difference: -0.926 +/- 3.169 ppm DATA CS_STAT_INFO HN RMS: 1014.050 ppm Count: 97 Average Difference: 102.800 +/- 1014.067 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 121.180 4.147 RESID 2 (D): HA 4.746 4.746 5.096 -0.350 RESID 2 (D): C 176.061 176.061 175.618 0.443 RESID 2 (D): CA 53.144 53.144 53.505 -0.361 RESID 2 (D): CB 42.761 42.761 42.797 -0.036 RESID 2 (D): H 9.430 9.430 7.942 1.488 RESID 3 (V): N 124.442 124.442 125.770 -1.328 RESID 3 (V): HA 3.447 3.447 3.881 -0.434 RESID 3 (V): C 177.705 177.705 177.023 0.682 RESID 3 (V): CA 66.460 66.460 65.549 0.911 RESID 3 (V): CB 32.669 32.669 32.361 0.307 RESID 3 (V): H 8.549 8.549 8.751 -0.202 RESID 4 (E): N 120.767 120.767 120.596 0.171 RESID 4 (E): HA 4.008 4.008 4.184 -0.176 RESID 4 (E): C 180.435 180.435 178.536 1.899 RESID 4 (E): CA 59.058 59.058 60.181 -1.123 RESID 4 (E): CB 29.700 29.700 28.887 0.813 RESID 4 (E): H 8.068 8.068 8.607 -0.539 RESID 5 (K): N 121.422 121.422 119.623 1.799 RESID 5 (K): HA 3.856 3.856 4.131 -0.275 RESID 5 (K): C 180.659 180.659 178.809 1.850 RESID 5 (K): CA 59.831 59.831 58.498 1.333 RESID 5 (K): CB 33.106 33.106 32.006 1.100 RESID 5 (K): H 8.022 8.022 8.308 -0.286 RESID 6 (G): N 107.678 107.678 108.335 -0.657 RESID 6 (G): C 174.426 174.426 175.493 -1.067 RESID 6 (G): CA 46.997 46.997 47.012 -0.015 RESID 6 (G): H 8.587 8.587 8.703 -0.116 RESID 7 (K): N 124.439 124.439 121.469 2.970 RESID 7 (K): HA 2.232 2.232 2.558 -0.326 RESID 7 (K): C 177.774 177.774 177.758 0.016 RESID 7 (K): CA 59.470 59.470 58.524 0.946 RESID 7 (K): CB 32.288 32.288 31.912 0.376 RESID 7 (K): H 7.978 7.978 7.502 0.476 RESID 8 (K): N 117.447 117.447 119.963 -2.516 RESID 8 (K): HA 3.850 3.850 4.030 -0.180 RESID 8 (K): C 179.607 179.607 178.958 0.649 RESID 8 (K): CA 59.706 59.706 59.353 0.353 RESID 8 (K): CB 32.498 32.498 32.334 0.164 RESID 8 (K): H 6.903 6.903 7.311 -0.408 RESID 9 (I): N 119.415 119.415 118.358 1.057 RESID 9 (I): HA 3.480 3.480 3.926 -0.446 RESID 9 (I): C 177.247 177.247 178.351 -1.104 RESID 9 (I): CA 64.988 64.988 64.709 0.279 RESID 9 (I): CB 37.682 37.682 37.657 0.025 RESID 9 (I): H 7.492 7.492 8.252 -0.760 RESID 10 (F): N 121.305 121.305 121.585 -0.280 RESID 10 (F): HA 3.416 3.416 4.354 -0.938 RESID 10 (F): C 178.987 178.987 177.098 1.889 RESID 10 (F): CA 63.111 63.111 61.034 2.077 RESID 10 (F): CB 39.903 39.903 39.521 0.382 RESID 10 (F): H 8.371 8.371 7.621 0.750 RESID 11 (V): N 121.877 121.877 117.440 4.437 RESID 11 (V): HA 3.818 3.818 3.264 0.554 RESID 11 (V): C 177.919 177.919 176.618 1.301 RESID 11 (V): CA 66.838 66.838 65.188 1.650 RESID 11 (V): CB 32.371 32.371 31.127 1.244 RESID 11 (V): H 8.840 8.840 8.218 0.622 RESID 12 (Q): N 117.713 117.713 115.804 1.909 RESID 12 (Q): HA 4.107 4.107 4.199 -0.092 RESID 12 (Q): C 178.518 178.518 177.291 1.227 RESID 12 (Q): CA 58.951 58.951 56.890 2.061 RESID 12 (Q): CB 29.917 29.917 29.383 0.534 RESID 12 (Q): H 7.801 7.801 7.555 0.246 RESID 13 (K): N 112.840 112.840 118.618 -5.778 RESID 13 (K): HA 4.286 4.286 4.387 -0.101 RESID 13 (K): C 176.952 176.952 177.376 -0.424 RESID 13 (K): CA 56.950 56.950 58.365 -1.415 RESID 13 (K): CB 35.089 35.089 34.150 0.939 RESID 13 (K): H 8.435 8.435 7.990 0.445 RESID 14 (C): N 115.465 115.465 116.879 -1.414 RESID 14 (C): HA 4.420 4.420 4.657 -0.237 RESID 14 (C): C 178.611 178.611 176.473 2.138 RESID 14 (C): CA 55.043 55.043 59.103 -4.060 RESID 14 (C): CB 37.820 37.820 28.186 9.634 RESID 14 (C): H 8.059 8.059 7.533 0.526 RESID 15 (A): N 123.801 123.801 123.009 0.792 RESID 15 (A): HA 5.926 5.926 3.598 2.328 RESID 15 (A): C 178.892 178.892 179.776 -0.884 RESID 15 (A): CA 55.549 55.549 54.460 1.089 RESID 15 (A): CB 20.741 20.741 17.378 3.363 RESID 15 (A): H 8.081 8.081 7.689 0.392 RESID 16 (Q): N 117.766 117.766 117.665 0.101 RESID 16 (Q): HA 4.677 4.677 3.907 0.770 RESID 16 (Q): C 178.004 178.004 176.553 1.451 RESID 16 (Q): CA 59.499 59.499 58.159 1.340 RESID 16 (Q): CB 29.153 29.153 28.777 0.376 RESID 16 (Q): H 9.882 9.882 8.385 1.497 RESID 17 (C): N 114.749 114.749 115.390 -0.641 RESID 17 (C): HA 5.968 5.968 4.886 1.082 RESID 17 (C): C 175.926 175.926 173.037 2.889 RESID 17 (C): CA 58.348 58.348 56.911 1.437 RESID 17 (C): CB 36.453 36.453 27.840 8.613 RESID 17 (C): H 9.567 9.567 7.792 1.775 RESID 18 (X): N 119.043 119.043 9998.600 -9879.560 RESID 18 (X): C 177.337 177.337 9998.680 -9821.340 RESID 18 (X): CA 77.285 77.285 9998.720 -9921.430 RESID 18 (X): H 10.857 10.857 9998.150 -9987.290 RESID 19 (T): N 114.199 114.199 110.591 3.608 RESID 19 (T): HA 6.203 6.203 4.580 1.623 RESID 19 (T): C 176.450 176.450 175.013 1.437 RESID 19 (T): CA 61.172 61.172 62.157 -0.985 RESID 19 (T): CB 73.084 73.084 71.023 2.061 RESID 19 (T): H 10.573 10.573 8.685 1.888 RESID 20 (V): N 112.153 112.153 116.422 -4.269 RESID 20 (V): HA 4.974 4.974 3.702 1.272 RESID 20 (V): CA 62.595 62.595 63.564 -0.969 RESID 20 (V): CB 33.146 33.146 29.886 3.260 RESID 20 (V): H 8.850 8.850 8.286 0.564 RESID 21 (E): HA 4.623 4.623 4.910 -0.287 RESID 21 (E): C 178.385 178.385 176.164 2.221 RESID 21 (E): CA 57.443 57.443 52.646 4.797 RESID 21 (E): CB 30.716 30.716 31.412 -0.696 RESID 21 (E): H 9.468 9.468 7.775 1.693 RESID 22 (K): N 127.291 127.291 127.280 0.011 RESID 22 (K): HA 3.362 3.362 3.783 -0.421 RESID 22 (K): C 178.455 178.455 177.775 0.680 RESID 22 (K): CA 58.772 58.772 58.432 0.340 RESID 22 (K): CB 31.922 31.922 32.341 -0.419 RESID 22 (K): H 9.046 9.046 8.305 0.741 RESID 23 (G): N 118.212 118.212 111.606 6.606 RESID 23 (G): C 175.300 175.300 173.704 1.596 RESID 23 (G): CA 45.495 45.495 44.849 0.646 RESID 23 (G): H 9.382 9.382 8.096 1.286 RESID 24 (G): N 108.270 108.270 109.479 -1.209 RESID 24 (G): C 173.098 173.098 173.145 -0.047 RESID 24 (G): CA 45.296 45.296 44.814 0.482 RESID 24 (G): H 8.248 8.248 8.097 0.151 RESID 25 (K): N 119.305 119.305 119.751 -0.446 RESID 25 (K): HA 4.226 4.226 4.648 -0.422 RESID 25 (K): C 179.741 179.741 175.019 4.722 RESID 25 (K): CA 56.405 56.405 54.913 1.492 RESID 25 (K): CB 34.069 34.069 34.340 -0.272 RESID 25 (K): H 8.771 8.771 8.132 0.639 RESID 26 (H): N 122.542 122.542 119.380 3.162 RESID 26 (H): HA 5.015 5.015 4.575 0.440 RESID 26 (H): C 176.472 176.472 174.221 2.251 RESID 26 (H): CA 56.321 56.321 55.870 0.451 RESID 26 (H): CB 31.291 31.291 30.346 0.945 RESID 26 (H): H 8.819 8.819 8.627 0.192 RESID 27 (K): N 126.438 126.438 125.939 0.499 RESID 27 (K): HA 4.640 4.640 4.345 0.295 RESID 27 (K): CA 55.438 55.438 56.110 -0.672 RESID 27 (K): H 8.140 8.140 8.080 0.060 RESID 28 (T): HA 3.037 3.037 4.158 -1.121 RESID 28 (T): C 172.334 172.334 172.755 -0.421 RESID 28 (T): CA 66.405 66.405 63.348 3.057 RESID 28 (T): CB 69.165 69.165 68.393 0.772 RESID 28 (T): H 7.895 7.895 8.753 -0.858 RESID 29 (G): N 100.174 100.174 104.312 -4.138 RESID 29 (G): CA 37.770 37.770 43.495 -5.725 RESID 29 (G): H 6.934 6.934 7.694 -0.760 RESID 30 (P): HA 3.711 3.711 4.568 -0.857 RESID 30 (P): C 178.203 178.203 175.914 2.289 RESID 30 (P): CA 60.233 60.233 61.440 -1.207 RESID 30 (P): CB 29.826 29.826 32.693 -2.866 RESID 31 (N): N 127.641 127.641 120.821 6.820 RESID 31 (N): HA 5.911 5.911 4.489 1.422 RESID 31 (N): C 177.382 177.382 176.130 1.252 RESID 31 (N): CA 56.396 56.396 53.468 2.928 RESID 31 (N): CB 41.700 41.700 39.019 2.681 RESID 31 (N): H 11.549 11.549 8.626 2.923 RESID 32 (L): N 122.593 122.593 123.946 -1.353 RESID 32 (L): HA 4.966 4.966 4.269 0.697 RESID 32 (L): C 175.707 175.707 176.099 -0.392 RESID 32 (L): CA 54.644 54.644 53.057 1.587 RESID 32 (L): CB 44.788 44.788 39.828 4.960 RESID 32 (L): H 9.534 9.534 8.627 0.907 RESID 33 (H): N 120.713 120.713 120.387 0.326 RESID 33 (H): C 178.262 178.262 176.676 1.586 RESID 33 (H): CA 61.802 61.802 57.133 4.668 RESID 33 (H): H 8.070 8.070 7.129 0.941 RESID 34 (G): N 115.406 115.406 113.505 1.901 RESID 34 (G): C 174.580 174.580 174.901 -0.321 RESID 34 (G): CA 46.358 46.358 46.028 0.330 RESID 34 (G): H 8.969 8.969 8.526 0.443 RESID 35 (L): N 117.613 117.613 120.693 -3.080 RESID 35 (L): HA 3.593 3.593 4.330 -0.737 RESID 35 (L): C 177.238 177.238 177.394 -0.156 RESID 35 (L): CA 58.403 58.403 57.675 0.728 RESID 35 (L): CB 44.635 44.635 42.204 2.431 RESID 35 (L): H 7.114 7.114 7.931 -0.817 RESID 36 (F): N 112.666 112.666 115.994 -3.328 RESID 36 (F): HA 3.751 3.751 4.479 -0.728 RESID 36 (F): C 177.954 177.954 176.661 1.293 RESID 36 (F): CA 60.461 60.461 59.867 0.594 RESID 36 (F): CB 37.505 37.505 37.004 0.501 RESID 36 (F): H 8.604 8.604 8.163 0.441 RESID 37 (G): N 111.885 111.885 112.356 -0.471 RESID 37 (G): C 173.567 173.567 174.059 -0.492 RESID 37 (G): CA 45.263 45.263 44.619 0.644 RESID 37 (G): H 9.282 9.282 8.875 0.407 RESID 38 (R): N 124.259 124.259 122.538 1.721 RESID 38 (R): HA 4.618 4.618 4.307 0.311 RESID 38 (R): C 175.127 175.127 174.936 0.191 RESID 38 (R): CA 55.524 55.524 55.477 0.047 RESID 38 (R): CB 33.658 33.658 31.697 1.961 RESID 38 (R): H 8.166 8.166 8.265 -0.099 RESID 39 (K): N 121.624 121.624 121.786 -0.162 RESID 39 (K): HA 4.875 4.875 3.811 1.064 RESID 39 (K): C 177.594 177.594 176.385 1.209 RESID 39 (K): CA 55.876 55.876 55.434 0.442 RESID 39 (K): CB 33.873 33.873 33.054 0.819 RESID 39 (K): H 8.066 8.066 8.110 -0.044 RESID 40 (T): N 109.499 109.499 114.602 -5.103 RESID 40 (T): HA 4.139 4.139 4.189 -0.050 RESID 40 (T): C 176.908 176.908 175.169 1.739 RESID 40 (T): CA 61.858 61.858 63.564 -1.706 RESID 40 (T): CB 69.194 69.194 69.237 -0.043 RESID 40 (T): H 7.543 7.543 7.991 -0.448 RESID 41 (G): N 109.984 109.984 111.005 -1.021 RESID 41 (G): C 174.930 174.930 173.603 1.327 RESID 41 (G): CA 46.206 46.206 45.656 0.550 RESID 41 (G): H 9.139 9.139 8.930 0.209 RESID 42 (Q): N 113.478 113.478 117.355 -3.877 RESID 42 (Q): HA 4.401 4.401 4.343 0.058 RESID 42 (Q): C 175.969 175.969 175.748 0.221 RESID 42 (Q): CA 54.940 54.940 55.344 -0.404 RESID 42 (Q): CB 30.233 30.233 30.464 -0.231 RESID 42 (Q): H 7.683 7.683 8.287 -0.604 RESID 43 (A): N 125.988 125.988 125.092 0.896 RESID 43 (A): HA 4.756 4.756 4.626 0.130 RESID 43 (A): CA 51.910 51.910 50.913 0.997 RESID 43 (A): CB 19.032 19.032 18.823 0.209 RESID 43 (A): H 8.037 8.037 8.298 -0.261 RESID 45 (G): C 172.874 172.874 172.243 0.631 RESID 45 (G): CA 46.173 46.173 44.684 1.489 RESID 45 (G): H 8.898 8.898 8.171 0.727 RESID 46 (F): N 120.026 120.026 121.890 -1.864 RESID 46 (F): HA 3.640 3.640 4.531 -0.891 RESID 46 (F): C 173.430 173.430 175.511 -2.081 RESID 46 (F): CA 56.857 56.857 57.653 -0.796 RESID 46 (F): CB 40.298 40.298 40.392 -0.094 RESID 46 (F): H 6.831 6.831 8.001 -1.170 RESID 47 (T): N 124.028 124.028 122.604 1.424 RESID 47 (T): HA 3.745 3.745 4.083 -0.338 RESID 47 (T): C 171.710 171.710 173.790 -2.080 RESID 47 (T): CA 61.398 61.398 61.854 -0.456 RESID 47 (T): CB 67.744 67.744 68.248 -0.504 RESID 47 (T): H 6.703 6.703 6.984 -0.281 RESID 48 (Y): N 127.004 127.004 127.471 -0.467 RESID 48 (Y): HA 4.079 4.079 4.539 -0.460 RESID 48 (Y): C 178.877 178.877 176.768 2.109 RESID 48 (Y): CA 57.975 57.975 59.593 -1.618 RESID 48 (Y): CB 41.924 41.924 39.236 2.688 RESID 48 (Y): H 7.958 7.958 7.853 0.105 RESID 49 (T): N 112.939 112.939 111.367 1.572 RESID 49 (T): HA 4.134 4.134 4.485 -0.351 RESID 49 (T): C 176.431 176.431 175.149 1.282 RESID 49 (T): CA 62.520 62.520 60.608 1.912 RESID 49 (T): CB 71.711 71.711 71.669 0.042 RESID 49 (T): H 9.604 9.604 8.538 1.066 RESID 50 (D): N 123.168 123.168 122.547 0.621 RESID 50 (D): HA 4.220 4.220 4.281 -0.061 RESID 50 (D): C 178.458 178.458 177.425 1.033 RESID 50 (D): CA 57.728 57.728 57.948 -0.220 RESID 50 (D): CB 39.986 39.986 40.859 -0.873 RESID 50 (D): H 8.830 8.830 9.019 -0.189 RESID 51 (A): N 120.162 120.162 119.452 0.710 RESID 51 (A): HA 4.155 4.155 4.056 0.099 RESID 51 (A): C 180.119 180.119 178.902 1.217 RESID 51 (A): CA 55.626 55.626 54.796 0.830 RESID 51 (A): CB 19.406 19.406 18.808 0.598 RESID 51 (A): H 8.043 8.043 8.452 -0.409 RESID 52 (N): N 117.588 117.588 115.552 2.036 RESID 52 (N): HA 4.661 4.661 4.701 -0.040 RESID 52 (N): C 179.386 179.386 177.922 1.464 RESID 52 (N): CA 55.377 55.377 54.958 0.419 RESID 52 (N): CB 40.692 40.692 38.679 2.013 RESID 52 (N): H 8.548 8.548 7.672 0.876 RESID 53 (K): N 121.697 121.697 120.360 1.337 RESID 53 (K): HA 3.723 3.723 4.154 -0.431 RESID 53 (K): C 177.884 177.884 177.348 0.536 RESID 53 (K): CA 59.869 59.869 57.752 2.117 RESID 53 (K): CB 32.737 32.737 32.382 0.355 RESID 53 (K): H 8.617 8.617 8.290 0.327 RESID 54 (N): N 113.128 113.128 115.503 -2.375 RESID 54 (N): HA 4.715 4.715 4.557 0.158 RESID 54 (N): C 176.487 176.487 175.269 1.218 RESID 54 (N): CA 53.587 53.587 54.286 -0.699 RESID 54 (N): CB 39.383 39.383 38.635 0.749 RESID 54 (N): H 8.155 8.155 7.729 0.426 RESID 55 (K): N 121.902 121.902 117.176 4.726 RESID 55 (K): HA 4.247 4.247 3.807 0.440 RESID 55 (K): C 178.095 178.095 176.884 1.211 RESID 55 (K): CA 58.631 58.631 56.852 1.779 RESID 55 (K): CB 30.548 30.548 29.756 0.792 RESID 55 (K): H 6.992 6.992 7.416 -0.424 RESID 56 (G): N 103.464 103.464 107.886 -4.422 RESID 56 (G): C 174.871 174.871 173.953 0.918 RESID 56 (G): CA 47.054 47.054 46.053 1.000 RESID 56 (G): H 7.814 7.814 8.376 -0.562 RESID 57 (I): N 111.554 111.554 113.929 -2.375 RESID 57 (I): HA 4.463 4.463 4.441 0.022 RESID 57 (I): C 174.390 174.390 173.718 0.672 RESID 57 (I): CA 58.054 58.054 58.679 -0.625 RESID 57 (I): CB 41.305 41.305 40.768 0.537 RESID 57 (I): H 6.520 6.520 7.260 -0.740 RESID 58 (T): N 116.798 116.798 115.887 0.911 RESID 58 (T): HA 4.123 4.123 4.246 -0.123 RESID 58 (T): C 175.074 175.074 173.964 1.110 RESID 58 (T): CA 62.197 62.197 61.538 0.659 RESID 58 (T): CB 70.074 70.074 69.967 0.107 RESID 58 (T): H 8.234 8.234 8.106 0.128 RESID 59 (W): N 129.587 129.587 126.575 3.012 RESID 59 (W): HA 4.654 4.654 4.404 0.250 RESID 59 (W): C 174.014 174.014 175.692 -1.678 RESID 59 (W): CA 57.586 57.586 56.527 1.059 RESID 59 (W): CB 30.013 30.013 28.956 1.058 RESID 59 (W): H 8.719 8.719 8.165 0.554 RESID 60 (K): N 120.541 120.541 122.086 -1.545 RESID 60 (K): HA 4.267 4.267 4.698 -0.431 RESID 60 (K): C 174.984 174.984 176.928 -1.944 RESID 60 (K): CA 55.062 55.062 54.949 0.113 RESID 60 (K): CB 34.414 34.414 35.496 -1.082 RESID 60 (K): H 7.963 7.963 8.821 -0.858 RESID 61 (E): N 123.394 123.394 121.263 2.131 RESID 61 (E): HA 3.605 3.605 4.281 -0.676 RESID 61 (E): C 178.295 178.295 178.081 0.214 RESID 61 (E): CA 63.716 63.716 60.132 3.584 RESID 61 (E): CB 28.912 28.912 29.760 -0.848 RESID 61 (E): H 10.495 10.495 8.980 1.515 RESID 62 (E): N 114.897 114.897 117.393 -2.496 RESID 62 (E): HA 3.923 3.923 4.184 -0.261 RESID 62 (E): C 179.891 179.891 179.009 0.882 RESID 62 (E): CA 61.030 61.030 59.523 1.507 RESID 62 (E): CB 29.784 29.784 28.980 0.804 RESID 62 (E): H 9.539 9.539 8.627 0.912 RESID 63 (T): N 108.917 108.917 111.485 -2.568 RESID 63 (T): HA 4.334 4.334 4.156 0.178 RESID 63 (T): C 177.676 177.676 176.399 1.277 RESID 63 (T): CA 63.270 63.270 65.221 -1.951 RESID 63 (T): CB 69.394 69.394 68.674 0.720 RESID 63 (T): H 7.020 7.020 8.246 -1.226 RESID 64 (L): N 122.453 122.453 121.234 1.219 RESID 64 (L): HA 3.795 3.795 4.016 -0.221 RESID 64 (L): C 178.677 178.677 178.778 -0.101 RESID 64 (L): CA 58.403 58.403 57.308 1.095 RESID 64 (L): CB 42.505 42.505 41.814 0.691 RESID 64 (L): H 8.486 8.486 7.461 1.025 RESID 65 (M): N 118.821 118.821 118.385 0.436 RESID 65 (M): HA 3.612 3.612 3.923 -0.311 RESID 65 (M): C 177.829 177.829 178.341 -0.512 RESID 65 (M): CA 58.337 58.337 59.726 -1.389 RESID 65 (M): CB 32.070 32.070 32.141 -0.071 RESID 65 (M): H 8.201 8.201 7.389 0.812 RESID 66 (E): N 118.013 118.013 117.531 0.482 RESID 66 (E): HA 4.329 4.329 4.286 0.043 RESID 66 (E): C 177.843 177.843 178.899 -1.056 RESID 66 (E): CA 58.500 58.500 58.322 0.178 RESID 66 (E): CB 31.176 31.176 28.680 2.495 RESID 66 (E): H 6.614 6.614 7.780 -1.166 RESID 67 (Y): N 121.476 121.476 119.977 1.499 RESID 67 (Y): HA 3.958 3.958 4.187 -0.229 RESID 67 (Y): C 177.174 177.174 177.387 -0.213 RESID 67 (Y): CA 60.431 60.431 60.448 -0.017 RESID 67 (Y): CB 40.597 40.597 38.694 1.903 RESID 67 (Y): H 8.055 8.055 7.162 0.893 RESID 68 (L): N 111.349 111.349 118.146 -6.797 RESID 68 (L): HA 2.573 2.573 3.953 -1.380 RESID 68 (L): C 176.974 176.974 178.308 -1.334 RESID 68 (L): CA 55.952 55.952 56.766 -0.814 RESID 68 (L): CB 29.589 29.589 41.908 -12.319 RESID 68 (L): H 8.057 8.057 8.424 -0.367 RESID 69 (E): N 119.386 119.386 117.092 2.294 RESID 69 (E): HA 3.823 3.823 4.404 -0.581 RESID 69 (E): C 176.671 176.671 176.409 0.262 RESID 69 (E): CA 58.972 58.972 56.952 2.020 RESID 69 (E): CB 29.991 29.991 30.345 -0.354 RESID 69 (E): H 6.780 6.780 7.997 -1.217 RESID 70 (N): N 105.939 105.939 116.608 -10.669 RESID 70 (N): HA 4.335 4.335 4.903 -0.568 RESID 70 (N): CA 52.079 52.079 51.860 0.219 RESID 70 (N): CB 38.200 38.200 38.999 -0.799 RESID 70 (N): H 6.648 6.648 7.228 -0.580 RESID 71 (P): HA 5.411 5.411 3.197 2.214 RESID 71 (P): C 178.905 178.905 177.982 0.923 RESID 71 (P): CA 68.134 68.134 64.508 3.626 RESID 71 (P): CB 34.099 34.099 31.596 2.503 RESID 72 (K): N 115.879 115.879 117.866 -1.987 RESID 72 (K): HA 5.203 5.203 4.152 1.051 RESID 72 (K): C 178.668 178.668 178.623 0.045 RESID 72 (K): CA 59.533 59.533 58.897 0.636 RESID 72 (K): CB 33.194 33.194 32.002 1.192 RESID 72 (K): H 9.396 9.396 8.076 1.320 RESID 73 (K): N 119.836 119.836 118.073 1.763 RESID 73 (K): HA 4.453 4.453 4.061 0.392 RESID 73 (K): C 179.369 179.369 178.681 0.688 RESID 73 (K): CA 58.516 58.516 58.875 -0.359 RESID 73 (K): CB 33.855 33.855 32.164 1.691 RESID 73 (K): H 7.781 7.781 8.002 -0.221 RESID 74 (Y): N 120.782 120.782 118.514 2.268 RESID 74 (Y): HA 4.732 4.732 4.356 0.376 RESID 74 (Y): C 176.660 176.660 176.046 0.614 RESID 74 (Y): CA 62.128 62.128 61.261 0.867 RESID 74 (Y): CB 40.920 40.920 39.840 1.080 RESID 74 (Y): H 8.096 8.096 7.794 0.302 RESID 75 (I): N 115.452 115.452 117.275 -1.823 RESID 75 (I): CA 60.018 60.018 58.907 1.111 RESID 75 (I): H 9.422 9.422 7.566 1.856 RESID 76 (P): HA 5.179 5.179 4.337 0.842 RESID 76 (P): C 179.422 179.422 177.304 2.118 RESID 76 (P): CA 64.964 64.964 64.451 0.513 RESID 76 (P): CB 31.841 31.841 31.828 0.013 RESID 77 (G): N 111.897 111.897 111.155 0.742 RESID 77 (G): C 176.491 176.491 174.847 1.644 RESID 77 (G): CA 45.161 45.161 44.703 0.458 RESID 77 (G): H 9.324 9.324 8.301 1.023 RESID 78 (T): N 115.453 115.453 118.140 -2.687 RESID 78 (T): HA 5.253 5.253 4.277 0.976 RESID 78 (T): C 173.519 173.519 174.344 -0.825 RESID 78 (T): CA 62.269 62.269 62.548 -0.279 RESID 78 (T): CB 71.000 71.000 70.266 0.734 RESID 78 (T): H 8.977 8.977 7.818 1.159 RESID 79 (K): N 124.047 124.047 129.630 -5.583 RESID 79 (K): HA 4.906 4.906 4.447 0.459 RESID 79 (K): C 175.167 175.167 174.876 0.291 RESID 79 (K): CA 55.692 55.692 56.034 -0.342 RESID 79 (K): CB 32.367 32.367 31.983 0.384 RESID 79 (K): H 8.233 8.233 8.884 -0.651 RESID 80 (M): N 123.146 123.146 123.753 -0.607 RESID 80 (M): HA 2.801 2.801 4.701 -1.900 RESID 80 (M): C 175.469 175.469 173.336 2.133 RESID 80 (M): CA 64.697 64.697 55.808 8.889 RESID 80 (M): CB 33.818 33.818 34.457 -0.639 RESID 80 (M): H 9.208 9.208 7.914 1.294 RESID 81 (I): N 135.607 135.607 128.064 7.543 RESID 81 (I): HA 5.050 5.050 4.436 0.614 RESID 81 (I): C 175.576 175.576 174.593 0.983 RESID 81 (I): CA 61.361 61.361 61.810 -0.449 RESID 81 (I): CB 35.892 35.892 38.231 -2.339 RESID 81 (I): H 8.516 8.516 8.494 0.022 RESID 82 (F): N 126.603 126.603 128.644 -2.041 RESID 82 (F): HA 3.520 3.520 4.923 -1.403 RESID 82 (F): CA 59.849 59.849 57.841 2.008 RESID 82 (F): CB 44.420 44.420 40.094 4.326 RESID 82 (F): H 8.928 8.928 8.378 0.550 RESID 83 (A): CB 40.141 40.141 20.149 19.992 RESID 84 (G): N 100.443 100.443 109.001 -8.558 RESID 84 (G): C 172.206 172.206 174.258 -2.052 RESID 84 (G): CA 43.506 43.506 43.922 -0.416 RESID 84 (G): H 4.719 4.719 8.158 -3.439 RESID 85 (I): N 121.145 121.145 119.775 1.370 RESID 85 (I): HA 3.841 3.841 4.044 -0.203 RESID 85 (I): C 175.135 175.135 176.336 -1.201 RESID 85 (I): CA 59.341 59.341 61.745 -2.404 RESID 85 (I): CB 39.221 39.221 39.569 -0.348 RESID 85 (I): H 7.972 7.972 8.481 -0.509 RESID 86 (K): N 127.686 127.686 123.965 3.721 RESID 86 (K): HA 3.935 3.935 4.425 -0.490 RESID 86 (K): C 178.878 178.878 176.546 2.332 RESID 86 (K): CA 58.742 58.742 56.999 1.743 RESID 86 (K): CB 32.805 32.805 33.766 -0.961 RESID 86 (K): H 8.407 8.407 8.291 0.116 RESID 87 (K): N 120.624 120.624 119.898 0.726 RESID 87 (K): HA 4.125 4.125 4.404 -0.279 RESID 87 (K): CA 57.666 57.666 55.151 2.515 RESID 87 (K): H 8.192 8.192 8.118 0.074 RESID 88 (K): N 129.496 129.496 123.798 5.698 RESID 88 (K): HA 3.470 3.470 4.006 -0.536 RESID 88 (K): C 178.422 178.422 177.993 0.429 RESID 88 (K): CA 60.893 60.893 60.632 0.261 RESID 88 (K): CB 32.773 32.773 32.059 0.714 RESID 88 (K): H 8.953 8.953 8.897 0.056 RESID 89 (T): N 110.431 110.431 110.618 -0.187 RESID 89 (T): HA 3.886 3.886 4.104 -0.218 RESID 89 (T): C 176.160 176.160 176.783 -0.623 RESID 89 (T): CA 65.219 65.219 65.149 0.070 RESID 89 (T): CB 68.202 68.202 68.314 -0.112 RESID 89 (T): H 8.168 8.168 8.258 -0.090 RESID 90 (E): N 119.164 119.164 122.443 -3.279 RESID 90 (E): HA 3.942 3.942 4.013 -0.071 RESID 90 (E): C 178.756 178.756 178.879 -0.123 RESID 90 (E): CA 58.680 58.680 60.192 -1.512 RESID 90 (E): CB 30.317 30.317 29.495 0.822 RESID 90 (E): H 6.051 6.051 8.466 -2.415 RESID 91 (R): N 117.465 117.465 117.081 0.384 RESID 91 (R): HA 3.179 3.179 4.121 -0.942 RESID 91 (R): C 177.637 177.637 178.365 -0.728 RESID 91 (R): CA 61.720 61.720 59.183 2.537 RESID 91 (R): CB 31.311 31.311 29.925 1.386 RESID 91 (R): H 7.096 7.096 7.507 -0.411 RESID 92 (E): N 118.048 118.048 121.069 -3.021 RESID 92 (E): HA 3.533 3.533 4.022 -0.489 RESID 92 (E): C 180.174 180.174 178.317 1.857 RESID 92 (E): CA 59.783 59.783 59.940 -0.157 RESID 92 (E): CB 29.837 29.837 29.621 0.216 RESID 92 (E): H 8.252 8.252 8.756 -0.504 RESID 93 (D): N 123.093 123.093 120.055 3.038 RESID 93 (D): HA 4.454 4.454 4.592 -0.138 RESID 93 (D): C 177.791 177.791 178.781 -0.990 RESID 93 (D): CA 58.371 58.371 57.205 1.167 RESID 93 (D): CB 39.567 39.567 40.454 -0.887 RESID 93 (D): H 8.177 8.177 8.415 -0.238 RESID 94 (L): N 121.052 121.052 121.557 -0.505 RESID 94 (L): HA 3.772 3.772 4.380 -0.608 RESID 94 (L): C 178.413 178.413 178.746 -0.333 RESID 94 (L): CA 58.472 58.472 57.814 0.658 RESID 94 (L): CB 41.515 41.515 42.020 -0.505 RESID 94 (L): H 7.942 7.942 7.834 0.108 RESID 95 (I): N 119.807 119.807 119.299 0.508 RESID 95 (I): HA 3.070 3.070 3.794 -0.724 RESID 95 (I): C 176.377 176.377 177.573 -1.196 RESID 95 (I): CA 66.087 66.087 65.576 0.511 RESID 95 (I): CB 37.798 37.798 37.663 0.135 RESID 95 (I): H 8.388 8.388 8.415 -0.027 RESID 96 (A): N 123.152 123.152 123.385 -0.233 RESID 96 (A): HA 3.891 3.891 3.940 -0.049 RESID 96 (A): C 180.944 180.944 179.126 1.818 RESID 96 (A): CA 55.411 55.411 55.094 0.317 RESID 96 (A): CB 17.600 17.600 18.136 -0.536 RESID 96 (A): H 7.768 7.768 8.269 -0.501 RESID 97 (Y): N 118.271 118.271 119.845 -1.574 RESID 97 (Y): HA 4.124 4.124 4.159 -0.035 RESID 97 (Y): C 176.502 176.502 177.452 -0.950 RESID 97 (Y): CA 62.043 62.043 61.401 0.642 RESID 97 (Y): CB 37.649 37.649 38.847 -1.198 RESID 97 (Y): H 7.909 7.909 7.990 -0.081 RESID 98 (L): N 119.198 119.198 120.276 -1.078 RESID 98 (L): HA 3.317 3.317 3.565 -0.248 RESID 98 (L): C 179.347 179.347 179.097 0.250 RESID 98 (L): CA 57.975 57.975 58.234 -0.259 RESID 98 (L): CB 42.100 42.100 41.643 0.457 RESID 98 (L): H 8.706 8.706 8.604 0.102 RESID 99 (K): N 124.160 124.160 118.118 6.042 RESID 99 (K): HA 2.469 2.469 3.682 -1.213 RESID 99 (K): C 177.135 177.135 178.004 -0.869 RESID 99 (K): CA 59.569 59.569 59.005 0.564 RESID 99 (K): CB 32.273 32.273 32.161 0.112 RESID 99 (K): H 8.801 8.801 7.927 0.874 RESID 100 (K): N 117.416 117.416 116.503 0.913 RESID 100 (K): HA 4.058 4.058 4.173 -0.115 RESID 100 (K): C 178.925 178.925 178.054 0.871 RESID 100 (K): CA 58.206 58.206 58.041 0.165 RESID 100 (K): CB 33.716 33.716 32.819 0.896 RESID 100 (K): H 6.728 6.728 7.310 -0.582 RESID 101 (A): N 119.942 119.942 121.078 -1.136 RESID 101 (A): HA 4.017 4.017 4.335 -0.318 RESID 101 (A): C 180.023 180.023 178.731 1.292 RESID 101 (A): CA 55.191 55.191 53.751 1.440 RESID 101 (A): CB 19.281 19.281 18.248 1.033 RESID 101 (A): H 8.600 8.600 7.741 0.859 RESID 102 (T): N 102.435 102.435 109.733 -7.298 RESID 102 (T): HA 4.580 4.580 4.347 0.233 RESID 102 (T): C 173.419 173.419 175.109 -1.690 RESID 102 (T): CA 62.434 62.434 63.259 -0.825 RESID 102 (T): CB 69.700 69.700 68.977 0.723 RESID 102 (T): H 7.874 7.874 8.066 -0.192 RESID 103 (N): N 119.206 119.206 117.506 1.700 RESID 103 (N): HA 4.922 4.922 4.793 0.129 RESID 103 (N): C 174.247 174.247 175.301 -1.054 RESID 103 (N): CA 53.053 53.053 53.640 -0.587 RESID 103 (N): CB 42.095 42.095 39.531 2.564 RESID 103 (N): H 7.110 7.110 8.205 -1.095 N HA C CA CB H RESID 3 (V): -1.328 -0.434 0.682 0.911 0.307 -0.202 RESID 4 (E): 0.171 -0.176 1.899 -1.123 0.813 -0.539 RESID 5 (K): 1.799 -0.275 1.850 1.333 1.100 -0.286 RESID 6 (G): -0.657 ----- -1.067 -0.015 ----- -0.116 RESID 7 (K): 2.970 -0.326 0.016 0.946 0.376 0.476 RESID 8 (K): -2.516 -0.180 0.649 0.353 0.164 -0.408 RESID 9 (I): 1.057 -0.446 -1.104 0.279 0.025 -0.760 RESID 10 (F): -0.280 -0.938 1.889 2.077 0.382 0.750 RESID 11 (V): 4.437 0.554 1.301 1.650 1.244 0.622 RESID 12 (Q): 1.909 -0.092 1.227 2.061 0.534 0.246 RESID 13 (K): -5.778 -0.101 -0.424 -1.415 0.939 0.445 RESID 14 (C): -1.414 -0.237 2.138 -4.060 9.634 0.526 RESID 15 (A): 0.792 2.328 -0.884 1.089 3.363 0.392 RESID 16 (Q): 0.101 0.770 1.451 1.340 0.376 1.497 RESID 17 (C): -0.641 1.082 2.889 1.437 8.613 1.775 RESID 18 (X): -9879.560 ----- -9821.340 -9921.430 ----- -9987.290 RESID 19 (T): 3.608 1.623 1.437 -0.985 2.061 1.888 RESID 20 (V): -4.269 1.272 ----- -0.969 3.260 0.564 RESID 21 (E): ----- -0.287 2.221 4.797 -0.696 1.693 RESID 22 (K): 0.011 -0.421 0.680 0.340 -0.419 0.741 RESID 23 (G): 6.606 ----- 1.596 0.646 ----- 1.286 RESID 24 (G): -1.209 ----- -0.047 0.482 ----- 0.151 RESID 25 (K): -0.446 -0.422 4.722 1.492 -0.272 0.639 RESID 26 (H): 3.162 0.440 2.251 0.451 0.945 0.192 RESID 27 (K): 0.499 0.295 ----- -0.672 ----- 0.060 RESID 28 (T): ----- -1.121 -0.421 3.057 0.772 -0.858 RESID 29 (G): -4.138 ----- ----- -5.725 ----- -0.760 RESID 30 (P): ----- -0.857 2.289 -1.207 -2.866 ----- RESID 31 (N): 6.820 1.422 1.252 2.928 2.681 2.923 RESID 32 (L): -1.353 0.697 -0.392 1.587 4.960 0.907 RESID 33 (H): 0.326 ----- 1.586 4.668 ----- 0.941 RESID 34 (G): 1.901 ----- -0.321 0.330 ----- 0.443 RESID 35 (L): -3.080 -0.737 -0.156 0.728 2.431 -0.817 RESID 36 (F): -3.328 -0.728 1.293 0.594 0.501 0.441 RESID 37 (G): -0.471 ----- -0.492 0.644 ----- 0.407 RESID 38 (R): 1.721 0.311 0.191 0.047 1.961 -0.099 RESID 39 (K): -0.162 1.064 1.209 0.442 0.819 -0.044 RESID 40 (T): -5.103 -0.050 1.739 -1.706 -0.043 -0.448 RESID 41 (G): -1.021 ----- 1.327 0.550 ----- 0.209 RESID 42 (Q): -3.877 0.058 0.221 -0.404 -0.231 -0.604 RESID 43 (A): 0.896 0.130 ----- 0.997 0.209 -0.261 RESID 45 (G): ----- ----- 0.631 1.489 ----- 0.727 RESID 46 (F): -1.864 -0.891 -2.081 -0.796 -0.094 -1.170 RESID 47 (T): 1.424 -0.338 -2.080 -0.456 -0.504 -0.281 RESID 48 (Y): -0.467 -0.460 2.109 -1.618 2.688 0.105 RESID 49 (T): 1.572 -0.351 1.282 1.912 0.042 1.066 RESID 50 (D): 0.621 -0.061 1.033 -0.220 -0.873 -0.189 RESID 51 (A): 0.710 0.099 1.217 0.830 0.598 -0.409 RESID 52 (N): 2.036 -0.040 1.464 0.419 2.013 0.876 RESID 53 (K): 1.337 -0.431 0.536 2.117 0.355 0.327 RESID 54 (N): -2.375 0.158 1.218 -0.699 0.749 0.426 RESID 55 (K): 4.726 0.440 1.211 1.779 0.792 -0.424 RESID 56 (G): -4.422 ----- 0.918 1.000 ----- -0.562 RESID 57 (I): -2.375 0.022 0.672 -0.625 0.537 -0.740 RESID 58 (T): 0.911 -0.123 1.110 0.659 0.107 0.128 RESID 59 (W): 3.012 0.250 -1.678 1.059 1.058 0.554 RESID 60 (K): -1.545 -0.431 -1.944 0.113 -1.082 -0.858 RESID 61 (E): 2.131 -0.676 0.214 3.584 -0.848 1.515 RESID 62 (E): -2.496 -0.261 0.882 1.507 0.804 0.912 RESID 63 (T): -2.568 0.178 1.277 -1.951 0.720 -1.226 RESID 64 (L): 1.219 -0.221 -0.101 1.095 0.691 1.025 RESID 65 (M): 0.436 -0.311 -0.512 -1.389 -0.071 0.812 RESID 66 (E): 0.482 0.043 -1.056 0.178 2.495 -1.166 RESID 67 (Y): 1.499 -0.229 -0.213 -0.017 1.903 0.893 RESID 68 (L): -6.797 -1.380 -1.334 -0.814 -12.319 -0.367 RESID 69 (E): 2.294 -0.581 0.262 2.020 -0.354 -1.217 RESID 70 (N): -10.669 -0.568 ----- 0.219 -0.799 -0.580 RESID 71 (P): ----- 2.214 0.923 3.626 2.503 ----- RESID 72 (K): -1.987 1.051 0.045 0.636 1.192 1.320 RESID 73 (K): 1.763 0.392 0.688 -0.359 1.691 -0.221 RESID 74 (Y): 2.268 0.376 0.614 0.867 1.080 0.302 RESID 75 (I): -1.823 ----- ----- 1.111 ----- 1.856 RESID 76 (P): ----- 0.842 2.118 0.513 0.013 ----- RESID 77 (G): 0.742 ----- 1.644 0.458 ----- 1.023 RESID 78 (T): -2.687 0.976 -0.825 -0.279 0.734 1.159 RESID 79 (K): -5.583 0.459 0.291 -0.342 0.384 -0.651 RESID 80 (M): -0.607 -1.900 2.133 8.889 -0.639 1.294 RESID 81 (I): 7.543 0.614 0.983 -0.449 -2.339 0.022 RESID 82 (F): -2.041 -1.403 ----- 2.008 4.326 0.550 RESID 83 (A): ----- ----- ----- ----- 19.992 ----- RESID 84 (G): -8.558 ----- -2.052 -0.416 ----- -3.439 RESID 85 (I): 1.370 -0.203 -1.201 -2.404 -0.348 -0.509 RESID 86 (K): 3.721 -0.490 2.332 1.743 -0.961 0.116 RESID 87 (K): 0.726 -0.279 ----- 2.515 ----- 0.074 RESID 88 (K): 5.698 -0.536 0.429 0.261 0.714 0.056 RESID 89 (T): -0.187 -0.218 -0.623 0.070 -0.112 -0.090 RESID 90 (E): -3.279 -0.071 -0.123 -1.512 0.822 -2.415 RESID 91 (R): 0.384 -0.942 -0.728 2.537 1.386 -0.411 RESID 92 (E): -3.021 -0.489 1.857 -0.157 0.216 -0.504 RESID 93 (D): 3.038 -0.138 -0.990 1.167 -0.887 -0.238 RESID 94 (L): -0.505 -0.608 -0.333 0.658 -0.505 0.108 RESID 95 (I): 0.508 -0.724 -1.196 0.511 0.135 -0.027 RESID 96 (A): -0.233 -0.049 1.818 0.317 -0.536 -0.501 RESID 97 (Y): -1.574 -0.035 -0.950 0.642 -1.198 -0.081 RESID 98 (L): -1.078 -0.248 0.250 -0.259 0.457 0.102 RESID 99 (K): 6.042 -1.213 -0.869 0.564 0.112 0.874 RESID 100 (K): 0.913 -0.115 0.871 0.165 0.896 -0.582 RESID 101 (A): -1.136 -0.318 1.292 1.440 1.033 0.859 RESID 102 (T): -7.298 0.233 -1.690 -0.825 0.723 -0.192 RESID 103 (N): 1.700 0.129 -1.054 -0.587 2.564 -1.095 DATA CS_STAT_INFO N RMS: 1019.003 ppm Count: 94 Average Difference: 105.256 +/- 1018.987 ppm DATA CS_STAT_INFO HA RMS: 0.699 ppm Count: 108 Average Difference: 0.066 +/- 0.700 ppm DATA CS_STAT_INFO C RMS: 1023.947 ppm Count: 92 Average Difference: 106.256 +/- 1023.999 ppm DATA CS_STAT_INFO CA RMS: 992.145 ppm Count: 100 Average Difference: 98.673 +/- 992.200 ppm DATA CS_STAT_INFO CB RMS: 3.228 ppm Count: 85 Average Difference: -0.894 +/- 3.120 ppm DATA CS_STAT_INFO HN RMS: 1014.056 ppm Count: 97 Average Difference: 102.813 +/- 1014.072 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.327 125.327 122.915 2.412 RESID 2 (D): HA 4.746 4.746 4.891 -0.145 RESID 2 (D): C 176.061 176.061 176.832 -0.771 RESID 2 (D): CA 53.144 53.144 53.673 -0.529 RESID 2 (D): CB 42.761 42.761 40.340 2.421 RESID 2 (D): H 9.430 9.430 8.610 0.820 RESID 3 (V): N 124.442 124.442 123.708 0.734 RESID 3 (V): HA 3.447 3.447 3.755 -0.308 RESID 3 (V): C 177.705 177.705 176.408 1.297 RESID 3 (V): CA 66.460 66.460 65.268 1.192 RESID 3 (V): CB 32.669 32.669 32.222 0.446 RESID 3 (V): H 8.549 8.549 7.734 0.815 RESID 4 (E): N 120.767 120.767 120.139 0.628 RESID 4 (E): HA 4.008 4.008 4.109 -0.101 RESID 4 (E): C 180.435 180.435 178.596 1.839 RESID 4 (E): CA 59.058 59.058 59.763 -0.705 RESID 4 (E): CB 29.700 29.700 28.767 0.933 RESID 4 (E): H 8.068 8.068 8.613 -0.545 RESID 5 (K): N 121.422 121.422 119.766 1.656 RESID 5 (K): HA 3.856 3.856 4.130 -0.274 RESID 5 (K): C 180.659 180.659 178.777 1.882 RESID 5 (K): CA 59.831 59.831 58.448 1.383 RESID 5 (K): CB 33.106 33.106 32.083 1.023 RESID 5 (K): H 8.022 8.022 8.335 -0.313 RESID 6 (G): N 107.678 107.678 108.185 -0.507 RESID 6 (G): C 174.426 174.426 175.494 -1.068 RESID 6 (G): CA 46.997 46.997 47.008 -0.011 RESID 6 (G): H 8.587 8.587 8.699 -0.112 RESID 7 (K): N 124.439 124.439 121.488 2.951 RESID 7 (K): HA 2.232 2.232 2.541 -0.309 RESID 7 (K): C 177.774 177.774 177.784 -0.010 RESID 7 (K): CA 59.470 59.470 58.543 0.927 RESID 7 (K): CB 32.288 32.288 31.906 0.382 RESID 7 (K): H 7.978 7.978 7.408 0.570 RESID 8 (K): N 117.447 117.447 119.946 -2.499 RESID 8 (K): HA 3.850 3.850 4.037 -0.187 RESID 8 (K): C 179.607 179.607 178.949 0.658 RESID 8 (K): CA 59.706 59.706 59.343 0.363 RESID 8 (K): CB 32.498 32.498 32.339 0.159 RESID 8 (K): H 6.903 6.903 7.301 -0.398 RESID 9 (I): N 119.415 119.415 118.411 1.004 RESID 9 (I): HA 3.480 3.480 3.943 -0.463 RESID 9 (I): C 177.247 177.247 178.414 -1.167 RESID 9 (I): CA 64.988 64.988 64.697 0.291 RESID 9 (I): CB 37.682 37.682 37.615 0.067 RESID 9 (I): H 7.492 7.492 8.289 -0.797 RESID 10 (F): N 121.305 121.305 121.547 -0.242 RESID 10 (F): HA 3.416 3.416 4.373 -0.957 RESID 10 (F): C 178.987 178.987 177.050 1.937 RESID 10 (F): CA 63.111 63.111 61.003 2.108 RESID 10 (F): CB 39.903 39.903 39.594 0.309 RESID 10 (F): H 8.371 8.371 7.634 0.737 RESID 11 (V): N 121.877 121.877 117.407 4.470 RESID 11 (V): HA 3.818 3.818 3.282 0.536 RESID 11 (V): C 177.919 177.919 176.596 1.323 RESID 11 (V): CA 66.838 66.838 65.143 1.695 RESID 11 (V): CB 32.371 32.371 31.159 1.212 RESID 11 (V): H 8.840 8.840 8.158 0.682 RESID 12 (Q): N 117.713 117.713 115.954 1.759 RESID 12 (Q): HA 4.107 4.107 4.228 -0.121 RESID 12 (Q): C 178.518 178.518 177.307 1.211 RESID 12 (Q): CA 58.951 58.951 56.884 2.067 RESID 12 (Q): CB 29.917 29.917 29.352 0.565 RESID 12 (Q): H 7.801 7.801 7.567 0.234 RESID 13 (K): N 112.840 112.840 118.183 -5.343 RESID 13 (K): HA 4.286 4.286 4.565 -0.279 RESID 13 (K): C 176.952 176.952 176.941 0.011 RESID 13 (K): CA 56.950 56.950 58.305 -1.355 RESID 13 (K): CB 35.089 35.089 34.114 0.976 RESID 13 (K): H 8.435 8.435 7.882 0.553 RESID 14 (C): N 115.465 115.465 116.587 -1.122 RESID 14 (C): HA 4.420 4.420 4.581 -0.161 RESID 14 (C): C 178.611 178.611 176.297 2.314 RESID 14 (C): CA 55.043 55.043 58.758 -3.715 RESID 14 (C): CB 37.820 37.820 28.442 9.377 RESID 14 (C): H 8.059 8.059 7.539 0.520 RESID 15 (A): N 123.801 123.801 123.236 0.565 RESID 15 (A): HA 5.926 5.926 3.645 2.281 RESID 15 (A): C 178.892 178.892 179.900 -1.008 RESID 15 (A): CA 55.549 55.549 54.403 1.146 RESID 15 (A): CB 20.741 20.741 17.666 3.075 RESID 15 (A): H 8.081 8.081 7.738 0.343 RESID 16 (Q): N 117.766 117.766 117.025 0.741 RESID 16 (Q): HA 4.677 4.677 3.914 0.763 RESID 16 (Q): C 178.004 178.004 175.960 2.044 RESID 16 (Q): CA 59.499 59.499 58.664 0.835 RESID 16 (Q): CB 29.153 29.153 28.866 0.287 RESID 16 (Q): H 9.882 9.882 8.396 1.486 RESID 17 (C): N 114.749 114.749 114.118 0.631 RESID 17 (C): HA 5.968 5.968 5.083 0.885 RESID 17 (C): C 175.926 175.926 173.153 2.773 RESID 17 (C): CA 58.348 58.348 57.296 1.052 RESID 17 (C): CB 36.453 36.453 26.993 9.460 RESID 17 (C): H 9.567 9.567 7.671 1.896 RESID 18 (X): N 119.043 119.043 9998.090 -9879.050 RESID 18 (X): C 177.337 177.337 9998.150 -9820.810 RESID 18 (X): CA 77.285 77.285 9998.760 -9921.470 RESID 18 (X): H 10.857 10.857 9998.390 -9987.530 RESID 19 (T): N 114.199 114.199 113.260 0.939 RESID 19 (T): HA 6.203 6.203 4.674 1.529 RESID 19 (T): C 176.450 176.450 174.892 1.558 RESID 19 (T): CA 61.172 61.172 62.976 -1.804 RESID 19 (T): CB 73.084 73.084 70.165 2.919 RESID 19 (T): H 10.573 10.573 8.934 1.639 RESID 20 (V): N 112.153 112.153 118.217 -6.064 RESID 20 (V): HA 4.974 4.974 3.651 1.323 RESID 20 (V): CA 62.595 62.595 64.004 -1.409 RESID 20 (V): CB 33.146 33.146 29.444 3.702 RESID 20 (V): H 8.850 8.850 8.444 0.406 RESID 21 (E): HA 4.623 4.623 4.863 -0.240 RESID 21 (E): C 178.385 178.385 175.689 2.696 RESID 21 (E): CA 57.443 57.443 52.941 4.502 RESID 21 (E): CB 30.716 30.716 30.917 -0.201 RESID 21 (E): H 9.468 9.468 7.776 1.692 RESID 22 (K): N 127.291 127.291 126.807 0.484 RESID 22 (K): HA 3.362 3.362 3.416 -0.054 RESID 22 (K): C 178.455 178.455 176.843 1.612 RESID 22 (K): CA 58.772 58.772 58.206 0.566 RESID 22 (K): CB 31.922 31.922 31.941 -0.019 RESID 22 (K): H 9.046 9.046 7.972 1.074 RESID 23 (G): N 118.212 118.212 113.048 5.164 RESID 23 (G): C 175.300 175.300 174.237 1.063 RESID 23 (G): CA 45.495 45.495 44.680 0.815 RESID 23 (G): H 9.382 9.382 6.922 2.460 RESID 24 (G): N 108.270 108.270 107.660 0.610 RESID 24 (G): C 173.098 173.098 173.413 -0.315 RESID 24 (G): CA 45.296 45.296 44.209 1.087 RESID 24 (G): H 8.248 8.248 8.034 0.214 RESID 25 (K): N 119.305 119.305 119.983 -0.678 RESID 25 (K): HA 4.226 4.226 4.437 -0.211 RESID 25 (K): C 179.741 179.741 174.984 4.757 RESID 25 (K): CA 56.405 56.405 55.486 0.918 RESID 25 (K): CB 34.069 34.069 35.260 -1.191 RESID 25 (K): H 8.771 8.771 8.263 0.508 RESID 26 (H): N 122.542 122.542 121.287 1.255 RESID 26 (H): HA 5.015 5.015 4.558 0.457 RESID 26 (H): C 176.472 176.472 175.515 0.957 RESID 26 (H): CA 56.321 56.321 55.027 1.294 RESID 26 (H): CB 31.291 31.291 30.504 0.787 RESID 26 (H): H 8.819 8.819 7.881 0.938 RESID 27 (K): N 126.438 126.438 123.341 3.097 RESID 27 (K): HA 4.640 4.640 4.568 0.072 RESID 27 (K): CA 55.438 55.438 55.878 -0.440 RESID 27 (K): H 8.140 8.140 8.111 0.029 RESID 28 (T): HA 3.037 3.037 3.993 -0.956 RESID 28 (T): C 172.334 172.334 173.368 -1.034 RESID 28 (T): CA 66.405 66.405 63.504 2.901 RESID 28 (T): CB 69.165 69.165 68.023 1.142 RESID 28 (T): H 7.895 7.895 8.943 -1.048 RESID 29 (G): N 100.174 100.174 104.669 -4.495 RESID 29 (G): CA 37.770 37.770 43.798 -6.028 RESID 29 (G): H 6.934 6.934 7.675 -0.741 RESID 30 (P): HA 3.711 3.711 4.634 -0.923 RESID 30 (P): C 178.203 178.203 175.584 2.619 RESID 30 (P): CA 60.233 60.233 61.485 -1.252 RESID 30 (P): CB 29.826 29.826 33.132 -3.306 RESID 31 (N): N 127.641 127.641 119.726 7.915 RESID 31 (N): HA 5.911 5.911 4.492 1.419 RESID 31 (N): C 177.382 177.382 175.529 1.853 RESID 31 (N): CA 56.396 56.396 53.038 3.358 RESID 31 (N): CB 41.700 41.700 38.680 3.020 RESID 31 (N): H 11.549 11.549 8.298 3.251 RESID 32 (L): N 122.593 122.593 120.796 1.797 RESID 32 (L): HA 4.966 4.966 4.336 0.630 RESID 32 (L): C 175.707 175.707 176.464 -0.757 RESID 32 (L): CA 54.644 54.644 53.361 1.283 RESID 32 (L): CB 44.788 44.788 40.646 4.142 RESID 32 (L): H 9.534 9.534 8.298 1.236 RESID 33 (H): N 120.713 120.713 119.058 1.655 RESID 33 (H): C 178.262 178.262 176.628 1.634 RESID 33 (H): CA 61.802 61.802 56.921 4.881 RESID 33 (H): H 8.070 8.070 7.575 0.495 RESID 34 (G): N 115.406 115.406 113.740 1.666 RESID 34 (G): C 174.580 174.580 174.708 -0.128 RESID 34 (G): CA 46.358 46.358 45.852 0.506 RESID 34 (G): H 8.969 8.969 8.613 0.356 RESID 35 (L): N 117.613 117.613 120.795 -3.182 RESID 35 (L): HA 3.593 3.593 4.382 -0.789 RESID 35 (L): C 177.238 177.238 177.281 -0.043 RESID 35 (L): CA 58.403 58.403 57.866 0.537 RESID 35 (L): CB 44.635 44.635 42.276 2.360 RESID 35 (L): H 7.114 7.114 7.903 -0.789 RESID 36 (F): N 112.666 112.666 116.678 -4.012 RESID 36 (F): HA 3.751 3.751 4.565 -0.814 RESID 36 (F): C 177.954 177.954 176.703 1.251 RESID 36 (F): CA 60.461 60.461 59.698 0.763 RESID 36 (F): CB 37.505 37.505 37.126 0.379 RESID 36 (F): H 8.604 8.604 8.288 0.316 RESID 37 (G): N 111.885 111.885 112.392 -0.507 RESID 37 (G): C 173.567 173.567 173.991 -0.424 RESID 37 (G): CA 45.263 45.263 44.647 0.616 RESID 37 (G): H 9.282 9.282 8.819 0.463 RESID 38 (R): N 124.259 124.259 122.906 1.353 RESID 38 (R): HA 4.618 4.618 4.305 0.313 RESID 38 (R): C 175.127 175.127 174.835 0.292 RESID 38 (R): CA 55.524 55.524 55.214 0.310 RESID 38 (R): CB 33.658 33.658 31.474 2.184 RESID 38 (R): H 8.166 8.166 8.167 -0.001 RESID 39 (K): N 121.624 121.624 123.724 -2.100 RESID 39 (K): HA 4.875 4.875 3.760 1.115 RESID 39 (K): C 177.594 177.594 176.287 1.307 RESID 39 (K): CA 55.876 55.876 55.392 0.484 RESID 39 (K): CB 33.873 33.873 32.945 0.928 RESID 39 (K): H 8.066 8.066 8.239 -0.173 RESID 40 (T): N 109.499 109.499 114.918 -5.419 RESID 40 (T): HA 4.139 4.139 4.167 -0.028 RESID 40 (T): C 176.908 176.908 174.950 1.958 RESID 40 (T): CA 61.858 61.858 63.096 -1.238 RESID 40 (T): CB 69.194 69.194 69.160 0.034 RESID 40 (T): H 7.543 7.543 7.634 -0.091 RESID 41 (G): N 109.984 109.984 111.138 -1.154 RESID 41 (G): C 174.930 174.930 174.098 0.832 RESID 41 (G): CA 46.206 46.206 44.724 1.482 RESID 41 (G): H 9.139 9.139 8.818 0.321 RESID 42 (Q): N 113.478 113.478 116.665 -3.187 RESID 42 (Q): HA 4.401 4.401 4.345 0.056 RESID 42 (Q): C 175.969 175.969 175.432 0.537 RESID 42 (Q): CA 54.940 54.940 55.341 -0.401 RESID 42 (Q): CB 30.233 30.233 30.633 -0.400 RESID 42 (Q): H 7.683 7.683 8.220 -0.537 RESID 43 (A): N 125.988 125.988 126.325 -0.337 RESID 43 (A): HA 4.756 4.756 4.659 0.097 RESID 43 (A): CA 51.910 51.910 50.971 0.939 RESID 43 (A): CB 19.032 19.032 18.816 0.216 RESID 43 (A): H 8.037 8.037 8.240 -0.203 RESID 45 (G): C 172.874 172.874 172.770 0.104 RESID 45 (G): CA 46.173 46.173 45.310 0.863 RESID 45 (G): H 8.898 8.898 8.263 0.635 RESID 46 (F): N 120.026 120.026 119.708 0.318 RESID 46 (F): HA 3.640 3.640 4.729 -1.089 RESID 46 (F): C 173.430 173.430 174.076 -0.646 RESID 46 (F): CA 56.857 56.857 56.282 0.575 RESID 46 (F): CB 40.298 40.298 42.097 -1.799 RESID 46 (F): H 6.831 6.831 7.487 -0.656 RESID 47 (T): N 124.028 124.028 121.431 2.597 RESID 47 (T): HA 3.745 3.745 4.117 -0.372 RESID 47 (T): C 171.710 171.710 173.629 -1.919 RESID 47 (T): CA 61.398 61.398 62.258 -0.860 RESID 47 (T): CB 67.744 67.744 67.635 0.109 RESID 47 (T): H 6.703 6.703 7.114 -0.411 RESID 48 (Y): N 127.004 127.004 126.708 0.296 RESID 48 (Y): HA 4.079 4.079 4.484 -0.405 RESID 48 (Y): C 178.877 178.877 176.419 2.458 RESID 48 (Y): CA 57.975 57.975 59.877 -1.902 RESID 48 (Y): CB 41.924 41.924 39.304 2.620 RESID 48 (Y): H 7.958 7.958 7.883 0.075 RESID 49 (T): N 112.939 112.939 111.336 1.603 RESID 49 (T): HA 4.134 4.134 4.481 -0.347 RESID 49 (T): C 176.431 176.431 175.206 1.225 RESID 49 (T): CA 62.520 62.520 60.719 1.801 RESID 49 (T): CB 71.711 71.711 71.941 -0.230 RESID 49 (T): H 9.604 9.604 8.459 1.145 RESID 50 (D): N 123.168 123.168 123.082 0.086 RESID 50 (D): HA 4.220 4.220 4.282 -0.062 RESID 50 (D): C 178.458 178.458 177.541 0.917 RESID 50 (D): CA 57.728 57.728 58.032 -0.304 RESID 50 (D): CB 39.986 39.986 40.761 -0.775 RESID 50 (D): H 8.830 8.830 9.014 -0.184 RESID 51 (A): N 120.162 120.162 120.530 -0.368 RESID 51 (A): HA 4.155 4.155 4.100 0.055 RESID 51 (A): C 180.119 180.119 179.104 1.015 RESID 51 (A): CA 55.626 55.626 54.806 0.820 RESID 51 (A): CB 19.406 19.406 18.710 0.696 RESID 51 (A): H 8.043 8.043 8.427 -0.384 RESID 52 (N): N 117.588 117.588 115.466 2.122 RESID 52 (N): HA 4.661 4.661 4.703 -0.042 RESID 52 (N): C 179.386 179.386 177.907 1.479 RESID 52 (N): CA 55.377 55.377 55.236 0.141 RESID 52 (N): CB 40.692 40.692 38.847 1.845 RESID 52 (N): H 8.548 8.548 7.667 0.881 RESID 53 (K): N 121.697 121.697 120.781 0.916 RESID 53 (K): HA 3.723 3.723 4.131 -0.408 RESID 53 (K): C 177.884 177.884 177.314 0.570 RESID 53 (K): CA 59.869 59.869 58.392 1.477 RESID 53 (K): CB 32.737 32.737 32.189 0.548 RESID 53 (K): H 8.617 8.617 8.356 0.261 RESID 54 (N): N 113.128 113.128 116.826 -3.698 RESID 54 (N): HA 4.715 4.715 4.548 0.167 RESID 54 (N): C 176.487 176.487 175.124 1.363 RESID 54 (N): CA 53.587 53.587 54.137 -0.550 RESID 54 (N): CB 39.383 39.383 38.775 0.608 RESID 54 (N): H 8.155 8.155 7.804 0.351 RESID 55 (K): N 121.902 121.902 116.967 4.935 RESID 55 (K): HA 4.247 4.247 3.841 0.406 RESID 55 (K): C 178.095 178.095 176.851 1.244 RESID 55 (K): CA 58.631 58.631 56.773 1.858 RESID 55 (K): CB 30.548 30.548 29.902 0.646 RESID 55 (K): H 6.992 6.992 7.430 -0.438 RESID 56 (G): N 103.464 103.464 107.859 -4.395 RESID 56 (G): C 174.871 174.871 173.903 0.968 RESID 56 (G): CA 47.054 47.054 46.148 0.907 RESID 56 (G): H 7.814 7.814 8.392 -0.578 RESID 57 (I): N 111.554 111.554 114.394 -2.840 RESID 57 (I): HA 4.463 4.463 4.430 0.033 RESID 57 (I): C 174.390 174.390 173.778 0.612 RESID 57 (I): CA 58.054 58.054 59.010 -0.956 RESID 57 (I): CB 41.305 41.305 41.041 0.264 RESID 57 (I): H 6.520 6.520 7.259 -0.739 RESID 58 (T): N 116.798 116.798 116.340 0.458 RESID 58 (T): HA 4.123 4.123 4.197 -0.074 RESID 58 (T): C 175.074 175.074 174.195 0.879 RESID 58 (T): CA 62.197 62.197 61.362 0.835 RESID 58 (T): CB 70.074 70.074 69.884 0.190 RESID 58 (T): H 8.234 8.234 8.141 0.093 RESID 59 (W): N 129.587 129.587 127.204 2.383 RESID 59 (W): HA 4.654 4.654 4.391 0.263 RESID 59 (W): C 174.014 174.014 175.742 -1.728 RESID 59 (W): CA 57.586 57.586 56.660 0.925 RESID 59 (W): CB 30.013 30.013 28.600 1.413 RESID 59 (W): H 8.719 8.719 7.872 0.847 RESID 60 (K): N 120.541 120.541 122.568 -2.027 RESID 60 (K): HA 4.267 4.267 4.710 -0.443 RESID 60 (K): C 174.984 174.984 177.055 -2.071 RESID 60 (K): CA 55.062 55.062 54.832 0.230 RESID 60 (K): CB 34.414 34.414 35.465 -1.051 RESID 60 (K): H 7.963 7.963 8.829 -0.866 RESID 61 (E): N 123.394 123.394 121.226 2.168 RESID 61 (E): HA 3.605 3.605 4.303 -0.698 RESID 61 (E): C 178.295 178.295 178.123 0.172 RESID 61 (E): CA 63.716 63.716 60.160 3.556 RESID 61 (E): CB 28.912 28.912 29.765 -0.853 RESID 61 (E): H 10.495 10.495 8.986 1.509 RESID 62 (E): N 114.897 114.897 116.898 -2.001 RESID 62 (E): HA 3.923 3.923 4.233 -0.310 RESID 62 (E): C 179.891 179.891 178.849 1.042 RESID 62 (E): CA 61.030 61.030 59.539 1.491 RESID 62 (E): CB 29.784 29.784 29.057 0.727 RESID 62 (E): H 9.539 9.539 8.589 0.950 RESID 63 (T): N 108.917 108.917 111.895 -2.978 RESID 63 (T): HA 4.334 4.334 4.152 0.182 RESID 63 (T): C 177.676 177.676 176.372 1.304 RESID 63 (T): CA 63.270 63.270 65.434 -2.164 RESID 63 (T): CB 69.394 69.394 68.502 0.892 RESID 63 (T): H 7.020 7.020 8.339 -1.319 RESID 64 (L): N 122.453 122.453 120.801 1.652 RESID 64 (L): HA 3.795 3.795 3.987 -0.192 RESID 64 (L): C 178.677 178.677 178.637 0.040 RESID 64 (L): CA 58.403 58.403 57.433 0.970 RESID 64 (L): CB 42.505 42.505 41.671 0.834 RESID 64 (L): H 8.486 8.486 7.394 1.092 RESID 65 (M): N 118.821 118.821 118.311 0.510 RESID 65 (M): HA 3.612 3.612 3.905 -0.293 RESID 65 (M): C 177.829 177.829 178.363 -0.534 RESID 65 (M): CA 58.337 58.337 59.710 -1.373 RESID 65 (M): CB 32.070 32.070 32.084 -0.014 RESID 65 (M): H 8.201 8.201 7.359 0.842 RESID 66 (E): N 118.013 118.013 117.090 0.923 RESID 66 (E): HA 4.329 4.329 4.121 0.208 RESID 66 (E): C 177.843 177.843 178.704 -0.861 RESID 66 (E): CA 58.500 58.500 58.611 -0.111 RESID 66 (E): CB 31.176 31.176 28.824 2.352 RESID 66 (E): H 6.614 6.614 7.786 -1.172 RESID 67 (Y): N 121.476 121.476 119.003 2.473 RESID 67 (Y): HA 3.958 3.958 4.336 -0.378 RESID 67 (Y): C 177.174 177.174 176.964 0.210 RESID 67 (Y): CA 60.431 60.431 60.254 0.177 RESID 67 (Y): CB 40.597 40.597 38.696 1.901 RESID 67 (Y): H 8.055 8.055 7.094 0.961 RESID 68 (L): N 111.349 111.349 117.382 -6.033 RESID 68 (L): HA 2.573 2.573 3.989 -1.416 RESID 68 (L): C 176.974 176.974 178.125 -1.151 RESID 68 (L): CA 55.952 55.952 56.544 -0.592 RESID 68 (L): CB 29.589 29.589 42.173 -12.584 RESID 68 (L): H 8.057 8.057 8.323 -0.266 RESID 69 (E): N 119.386 119.386 116.153 3.233 RESID 69 (E): HA 3.823 3.823 4.537 -0.714 RESID 69 (E): C 176.671 176.671 176.335 0.336 RESID 69 (E): CA 58.972 58.972 56.712 2.260 RESID 69 (E): CB 29.991 29.991 30.367 -0.376 RESID 69 (E): H 6.780 6.780 7.902 -1.122 RESID 70 (N): N 105.939 105.939 116.598 -10.659 RESID 70 (N): HA 4.335 4.335 4.864 -0.529 RESID 70 (N): CA 52.079 52.079 52.093 -0.014 RESID 70 (N): CB 38.200 38.200 39.479 -1.279 RESID 70 (N): H 6.648 6.648 7.157 -0.509 RESID 71 (P): HA 5.411 5.411 3.181 2.230 RESID 71 (P): C 178.905 178.905 177.532 1.373 RESID 71 (P): CA 68.134 68.134 64.615 3.519 RESID 71 (P): CB 34.099 34.099 31.488 2.611 RESID 72 (K): N 115.879 115.879 118.579 -2.700 RESID 72 (K): HA 5.203 5.203 4.045 1.158 RESID 72 (K): C 178.668 178.668 177.956 0.712 RESID 72 (K): CA 59.533 59.533 59.183 0.350 RESID 72 (K): CB 33.194 33.194 31.879 1.315 RESID 72 (K): H 9.396 9.396 8.428 0.968 RESID 73 (K): N 119.836 119.836 117.987 1.849 RESID 73 (K): HA 4.453 4.453 4.107 0.346 RESID 73 (K): C 179.369 179.369 178.670 0.699 RESID 73 (K): CA 58.516 58.516 58.731 -0.215 RESID 73 (K): CB 33.855 33.855 32.139 1.716 RESID 73 (K): H 7.781 7.781 7.914 -0.133 RESID 74 (Y): N 120.782 120.782 118.530 2.252 RESID 74 (Y): HA 4.732 4.732 4.365 0.367 RESID 74 (Y): C 176.660 176.660 176.060 0.600 RESID 74 (Y): CA 62.128 62.128 61.216 0.912 RESID 74 (Y): CB 40.920 40.920 39.931 0.989 RESID 74 (Y): H 8.096 8.096 7.697 0.399 RESID 75 (I): N 115.452 115.452 117.191 -1.739 RESID 75 (I): CA 60.018 60.018 58.921 1.097 RESID 75 (I): H 9.422 9.422 7.555 1.867 RESID 76 (P): HA 5.179 5.179 4.342 0.837 RESID 76 (P): C 179.422 179.422 177.323 2.099 RESID 76 (P): CA 64.964 64.964 65.094 -0.130 RESID 76 (P): CB 31.841 31.841 31.764 0.077 RESID 77 (G): N 111.897 111.897 111.535 0.362 RESID 77 (G): C 176.491 176.491 174.603 1.888 RESID 77 (G): CA 45.161 45.161 44.904 0.257 RESID 77 (G): H 9.324 9.324 8.519 0.805 RESID 78 (T): N 115.453 115.453 117.715 -2.262 RESID 78 (T): HA 5.253 5.253 4.359 0.894 RESID 78 (T): C 173.519 173.519 174.756 -1.237 RESID 78 (T): CA 62.269 62.269 63.174 -0.905 RESID 78 (T): CB 71.000 71.000 70.367 0.633 RESID 78 (T): H 8.977 8.977 7.814 1.163 RESID 79 (K): N 124.047 124.047 129.292 -5.245 RESID 79 (K): HA 4.906 4.906 4.370 0.536 RESID 79 (K): C 175.167 175.167 174.988 0.179 RESID 79 (K): CA 55.692 55.692 56.254 -0.562 RESID 79 (K): CB 32.367 32.367 31.619 0.748 RESID 79 (K): H 8.233 8.233 8.890 -0.657 RESID 80 (M): N 123.146 123.146 123.368 -0.222 RESID 80 (M): HA 2.801 2.801 4.629 -1.828 RESID 80 (M): C 175.469 175.469 173.689 1.780 RESID 80 (M): CA 64.697 64.697 55.662 9.035 RESID 80 (M): CB 33.818 33.818 34.113 -0.295 RESID 80 (M): H 9.208 9.208 7.880 1.328 RESID 81 (I): N 135.607 135.607 127.720 7.887 RESID 81 (I): HA 5.050 5.050 4.449 0.601 RESID 81 (I): C 175.576 175.576 174.624 0.952 RESID 81 (I): CA 61.361 61.361 61.113 0.248 RESID 81 (I): CB 35.892 35.892 37.762 -1.870 RESID 81 (I): H 8.516 8.516 8.459 0.057 RESID 82 (F): N 126.603 126.603 127.052 -0.449 RESID 82 (F): HA 3.520 3.520 4.791 -1.271 RESID 82 (F): CA 59.849 59.849 56.227 3.622 RESID 82 (F): CB 44.420 44.420 42.012 2.408 RESID 82 (F): H 8.928 8.928 8.018 0.910 RESID 83 (A): CB 40.141 40.141 18.308 21.833 RESID 84 (G): N 100.443 100.443 110.063 -9.620 RESID 84 (G): C 172.206 172.206 173.653 -1.447 RESID 84 (G): CA 43.506 43.506 44.127 -0.621 RESID 84 (G): H 4.719 4.719 8.184 -3.465 RESID 85 (I): N 121.145 121.145 118.800 2.345 RESID 85 (I): HA 3.841 3.841 4.103 -0.262 RESID 85 (I): C 175.135 175.135 175.793 -0.658 RESID 85 (I): CA 59.341 59.341 61.296 -1.955 RESID 85 (I): CB 39.221 39.221 39.626 -0.405 RESID 85 (I): H 7.972 7.972 8.359 -0.387 RESID 86 (K): N 127.686 127.686 124.898 2.788 RESID 86 (K): HA 3.935 3.935 4.366 -0.431 RESID 86 (K): C 178.878 178.878 176.716 2.162 RESID 86 (K): CA 58.742 58.742 56.610 2.132 RESID 86 (K): CB 32.805 32.805 34.026 -1.221 RESID 86 (K): H 8.407 8.407 8.432 -0.025 RESID 87 (K): N 120.624 120.624 120.868 -0.244 RESID 87 (K): HA 4.125 4.125 4.459 -0.334 RESID 87 (K): CA 57.666 57.666 55.093 2.573 RESID 87 (K): H 8.192 8.192 8.209 -0.017 RESID 88 (K): N 129.496 129.496 122.957 6.539 RESID 88 (K): HA 3.470 3.470 4.061 -0.591 RESID 88 (K): C 178.422 178.422 177.928 0.494 RESID 88 (K): CA 60.893 60.893 60.886 0.007 RESID 88 (K): CB 32.773 32.773 32.034 0.739 RESID 88 (K): H 8.953 8.953 8.898 0.055 RESID 89 (T): N 110.431 110.431 111.795 -1.364 RESID 89 (T): HA 3.886 3.886 4.134 -0.248 RESID 89 (T): C 176.160 176.160 176.975 -0.815 RESID 89 (T): CA 65.219 65.219 65.479 -0.260 RESID 89 (T): CB 68.202 68.202 68.080 0.122 RESID 89 (T): H 8.168 8.168 8.214 -0.046 RESID 90 (E): N 119.164 119.164 122.326 -3.162 RESID 90 (E): HA 3.942 3.942 3.998 -0.056 RESID 90 (E): C 178.756 178.756 178.767 -0.011 RESID 90 (E): CA 58.680 58.680 60.263 -1.583 RESID 90 (E): CB 30.317 30.317 29.379 0.938 RESID 90 (E): H 6.051 6.051 8.499 -2.448 RESID 91 (R): N 117.465 117.465 117.030 0.435 RESID 91 (R): HA 3.179 3.179 4.122 -0.943 RESID 91 (R): C 177.637 177.637 178.419 -0.782 RESID 91 (R): CA 61.720 61.720 59.199 2.521 RESID 91 (R): CB 31.311 31.311 29.936 1.375 RESID 91 (R): H 7.096 7.096 7.523 -0.427 RESID 92 (E): N 118.048 118.048 121.036 -2.988 RESID 92 (E): HA 3.533 3.533 4.022 -0.489 RESID 92 (E): C 180.174 180.174 178.314 1.860 RESID 92 (E): CA 59.783 59.783 59.926 -0.143 RESID 92 (E): CB 29.837 29.837 29.640 0.197 RESID 92 (E): H 8.252 8.252 8.752 -0.500 RESID 93 (D): N 123.093 123.093 120.223 2.870 RESID 93 (D): HA 4.454 4.454 4.481 -0.027 RESID 93 (D): C 177.791 177.791 178.915 -1.124 RESID 93 (D): CA 58.371 58.371 57.120 1.251 RESID 93 (D): CB 39.567 39.567 40.388 -0.821 RESID 93 (D): H 8.177 8.177 8.437 -0.260 RESID 94 (L): N 121.052 121.052 121.315 -0.263 RESID 94 (L): HA 3.772 3.772 4.223 -0.451 RESID 94 (L): C 178.413 178.413 178.658 -0.245 RESID 94 (L): CA 58.472 58.472 57.861 0.611 RESID 94 (L): CB 41.515 41.515 41.995 -0.480 RESID 94 (L): H 7.942 7.942 7.839 0.103 RESID 95 (I): N 119.807 119.807 119.354 0.453 RESID 95 (I): HA 3.070 3.070 3.799 -0.729 RESID 95 (I): C 176.377 176.377 177.533 -1.156 RESID 95 (I): CA 66.087 66.087 65.589 0.498 RESID 95 (I): CB 37.798 37.798 37.644 0.154 RESID 95 (I): H 8.388 8.388 8.392 -0.004 RESID 96 (A): N 123.152 123.152 123.511 -0.359 RESID 96 (A): HA 3.891 3.891 3.914 -0.023 RESID 96 (A): C 180.944 180.944 179.062 1.882 RESID 96 (A): CA 55.411 55.411 55.136 0.275 RESID 96 (A): CB 17.600 17.600 18.105 -0.505 RESID 96 (A): H 7.768 7.768 8.291 -0.523 RESID 97 (Y): N 118.271 118.271 119.846 -1.575 RESID 97 (Y): HA 4.124 4.124 4.129 -0.005 RESID 97 (Y): C 176.502 176.502 177.374 -0.872 RESID 97 (Y): CA 62.043 62.043 61.314 0.729 RESID 97 (Y): CB 37.649 37.649 38.794 -1.145 RESID 97 (Y): H 7.909 7.909 7.907 0.002 RESID 98 (L): N 119.198 119.198 120.182 -0.984 RESID 98 (L): HA 3.317 3.317 3.509 -0.192 RESID 98 (L): C 179.347 179.347 179.137 0.210 RESID 98 (L): CA 57.975 57.975 58.375 -0.400 RESID 98 (L): CB 42.100 42.100 41.702 0.398 RESID 98 (L): H 8.706 8.706 8.596 0.110 RESID 99 (K): N 124.160 124.160 118.572 5.588 RESID 99 (K): HA 2.469 2.469 3.283 -0.814 RESID 99 (K): C 177.135 177.135 178.718 -1.583 RESID 99 (K): CA 59.569 59.569 59.135 0.434 RESID 99 (K): CB 32.273 32.273 32.000 0.273 RESID 99 (K): H 8.801 8.801 8.148 0.653 RESID 100 (K): N 117.416 117.416 116.553 0.863 RESID 100 (K): HA 4.058 4.058 4.118 -0.060 RESID 100 (K): C 178.925 178.925 178.082 0.843 RESID 100 (K): CA 58.206 58.206 58.347 -0.141 RESID 100 (K): CB 33.716 33.716 32.074 1.642 RESID 100 (K): H 6.728 6.728 7.310 -0.582 RESID 101 (A): N 119.942 119.942 122.312 -2.370 RESID 101 (A): HA 4.017 4.017 4.156 -0.139 RESID 101 (A): C 180.023 180.023 178.903 1.120 RESID 101 (A): CA 55.191 55.191 54.203 0.988 RESID 101 (A): CB 19.281 19.281 17.815 1.466 RESID 101 (A): H 8.600 8.600 8.019 0.581 RESID 102 (T): N 102.435 102.435 109.716 -7.281 RESID 102 (T): HA 4.580 4.580 4.328 0.252 RESID 102 (T): C 173.419 173.419 175.135 -1.716 RESID 102 (T): CA 62.434 62.434 64.036 -1.602 RESID 102 (T): CB 69.700 69.700 69.046 0.654 RESID 102 (T): H 7.874 7.874 8.141 -0.267 RESID 103 (N): N 119.206 119.206 118.115 1.091 RESID 103 (N): HA 4.922 4.922 4.815 0.107 RESID 103 (N): C 174.247 174.247 175.115 -0.868 RESID 103 (N): CA 53.053 53.053 54.359 -1.306 RESID 103 (N): CB 42.095 42.095 39.611 2.484 RESID 103 (N): H 7.110 7.110 8.292 -1.182 N HA C CA CB H RESID 3 (V): 0.734 -0.308 1.297 1.192 0.446 0.815 RESID 4 (E): 0.628 -0.101 1.839 -0.705 0.933 -0.545 RESID 5 (K): 1.656 -0.274 1.882 1.383 1.023 -0.313 RESID 6 (G): -0.507 ----- -1.068 -0.011 ----- -0.112 RESID 7 (K): 2.951 -0.309 -0.010 0.927 0.382 0.570 RESID 8 (K): -2.499 -0.187 0.658 0.363 0.159 -0.398 RESID 9 (I): 1.004 -0.463 -1.167 0.291 0.067 -0.797 RESID 10 (F): -0.242 -0.957 1.937 2.108 0.309 0.737 RESID 11 (V): 4.470 0.536 1.323 1.695 1.212 0.682 RESID 12 (Q): 1.759 -0.121 1.211 2.067 0.565 0.234 RESID 13 (K): -5.343 -0.279 0.011 -1.355 0.976 0.553 RESID 14 (C): -1.122 -0.161 2.314 -3.715 9.377 0.520 RESID 15 (A): 0.565 2.281 -1.008 1.146 3.075 0.343 RESID 16 (Q): 0.741 0.763 2.044 0.835 0.287 1.486 RESID 17 (C): 0.631 0.885 2.773 1.052 9.460 1.896 RESID 18 (X): -9879.050 ----- -9820.810 -9921.470 ----- -9987.530 RESID 19 (T): 0.939 1.529 1.558 -1.804 2.919 1.639 RESID 20 (V): -6.064 1.323 ----- -1.409 3.702 0.406 RESID 21 (E): ----- -0.240 2.696 4.502 -0.201 1.692 RESID 22 (K): 0.484 -0.054 1.612 0.566 -0.019 1.074 RESID 23 (G): 5.164 ----- 1.063 0.815 ----- 2.460 RESID 24 (G): 0.610 ----- -0.315 1.087 ----- 0.214 RESID 25 (K): -0.678 -0.211 4.757 0.918 -1.191 0.508 RESID 26 (H): 1.255 0.457 0.957 1.294 0.787 0.938 RESID 27 (K): 3.097 0.072 ----- -0.440 ----- 0.029 RESID 28 (T): ----- -0.956 -1.034 2.901 1.142 -1.048 RESID 29 (G): -4.495 ----- ----- -6.028 ----- -0.741 RESID 30 (P): ----- -0.923 2.619 -1.252 -3.306 ----- RESID 31 (N): 7.915 1.419 1.853 3.358 3.020 3.251 RESID 32 (L): 1.797 0.630 -0.757 1.283 4.142 1.236 RESID 33 (H): 1.655 ----- 1.634 4.881 ----- 0.495 RESID 34 (G): 1.666 ----- -0.128 0.506 ----- 0.356 RESID 35 (L): -3.182 -0.789 -0.043 0.537 2.360 -0.789 RESID 36 (F): -4.012 -0.814 1.251 0.763 0.379 0.316 RESID 37 (G): -0.507 ----- -0.424 0.616 ----- 0.463 RESID 38 (R): 1.353 0.313 0.292 0.310 2.184 -0.001 RESID 39 (K): -2.100 1.115 1.307 0.484 0.928 -0.173 RESID 40 (T): -5.419 -0.028 1.958 -1.238 0.034 -0.091 RESID 41 (G): -1.154 ----- 0.832 1.482 ----- 0.321 RESID 42 (Q): -3.187 0.056 0.537 -0.401 -0.400 -0.537 RESID 43 (A): -0.337 0.097 ----- 0.939 0.216 -0.203 RESID 45 (G): ----- ----- 0.104 0.863 ----- 0.635 RESID 46 (F): 0.318 -1.089 -0.646 0.575 -1.799 -0.656 RESID 47 (T): 2.597 -0.372 -1.919 -0.860 0.109 -0.411 RESID 48 (Y): 0.296 -0.405 2.458 -1.902 2.620 0.075 RESID 49 (T): 1.603 -0.347 1.225 1.801 -0.230 1.145 RESID 50 (D): 0.086 -0.062 0.917 -0.304 -0.775 -0.184 RESID 51 (A): -0.368 0.055 1.015 0.820 0.696 -0.384 RESID 52 (N): 2.122 -0.042 1.479 0.141 1.845 0.881 RESID 53 (K): 0.916 -0.408 0.570 1.477 0.548 0.261 RESID 54 (N): -3.698 0.167 1.363 -0.550 0.608 0.351 RESID 55 (K): 4.935 0.406 1.244 1.858 0.646 -0.438 RESID 56 (G): -4.395 ----- 0.968 0.907 ----- -0.578 RESID 57 (I): -2.840 0.033 0.612 -0.956 0.264 -0.739 RESID 58 (T): 0.458 -0.074 0.879 0.835 0.190 0.093 RESID 59 (W): 2.383 0.263 -1.728 0.925 1.413 0.847 RESID 60 (K): -2.027 -0.443 -2.071 0.230 -1.051 -0.866 RESID 61 (E): 2.168 -0.698 0.172 3.556 -0.853 1.509 RESID 62 (E): -2.001 -0.310 1.042 1.491 0.727 0.950 RESID 63 (T): -2.978 0.182 1.304 -2.164 0.892 -1.319 RESID 64 (L): 1.652 -0.192 0.040 0.970 0.834 1.092 RESID 65 (M): 0.510 -0.293 -0.534 -1.373 -0.014 0.842 RESID 66 (E): 0.923 0.208 -0.861 -0.111 2.352 -1.172 RESID 67 (Y): 2.473 -0.378 0.210 0.177 1.901 0.961 RESID 68 (L): -6.033 -1.416 -1.151 -0.592 -12.584 -0.266 RESID 69 (E): 3.233 -0.714 0.336 2.260 -0.376 -1.122 RESID 70 (N): -10.659 -0.529 ----- -0.014 -1.279 -0.509 RESID 71 (P): ----- 2.230 1.373 3.519 2.611 ----- RESID 72 (K): -2.700 1.158 0.712 0.350 1.315 0.968 RESID 73 (K): 1.849 0.346 0.699 -0.215 1.716 -0.133 RESID 74 (Y): 2.252 0.367 0.600 0.912 0.989 0.399 RESID 75 (I): -1.739 ----- ----- 1.097 ----- 1.867 RESID 76 (P): ----- 0.837 2.099 -0.130 0.077 ----- RESID 77 (G): 0.362 ----- 1.888 0.257 ----- 0.805 RESID 78 (T): -2.262 0.894 -1.237 -0.905 0.633 1.163 RESID 79 (K): -5.245 0.536 0.179 -0.562 0.748 -0.657 RESID 80 (M): -0.222 -1.828 1.780 9.035 -0.295 1.328 RESID 81 (I): 7.887 0.601 0.952 0.248 -1.870 0.057 RESID 82 (F): -0.449 -1.271 ----- 3.622 2.408 0.910 RESID 83 (A): ----- ----- ----- ----- 21.833 ----- RESID 84 (G): -9.620 ----- -1.447 -0.621 ----- -3.465 RESID 85 (I): 2.345 -0.262 -0.658 -1.955 -0.405 -0.387 RESID 86 (K): 2.788 -0.431 2.162 2.132 -1.221 -0.025 RESID 87 (K): -0.244 -0.334 ----- 2.573 ----- -0.017 RESID 88 (K): 6.539 -0.591 0.494 0.007 0.739 0.055 RESID 89 (T): -1.364 -0.248 -0.815 -0.260 0.122 -0.046 RESID 90 (E): -3.162 -0.056 -0.011 -1.583 0.938 -2.448 RESID 91 (R): 0.435 -0.943 -0.782 2.521 1.375 -0.427 RESID 92 (E): -2.988 -0.489 1.860 -0.143 0.197 -0.500 RESID 93 (D): 2.870 -0.027 -1.124 1.251 -0.821 -0.260 RESID 94 (L): -0.263 -0.451 -0.245 0.611 -0.480 0.103 RESID 95 (I): 0.453 -0.729 -1.156 0.498 0.154 -0.004 RESID 96 (A): -0.359 -0.023 1.882 0.275 -0.505 -0.523 RESID 97 (Y): -1.575 -0.005 -0.872 0.729 -1.145 0.002 RESID 98 (L): -0.984 -0.192 0.210 -0.400 0.398 0.110 RESID 99 (K): 5.588 -0.814 -1.583 0.434 0.273 0.653 RESID 100 (K): 0.863 -0.060 0.843 -0.141 1.642 -0.582 RESID 101 (A): -2.370 -0.139 1.120 0.988 1.466 0.581 RESID 102 (T): -7.281 0.252 -1.716 -1.602 0.654 -0.267 RESID 103 (N): 1.091 0.107 -0.868 -1.306 2.484 -1.182 DATA CS_STAT_INFO N RMS: 1018.951 ppm Count: 94 Average Difference: 105.237 +/- 1018.936 ppm DATA CS_STAT_INFO HA RMS: 0.690 ppm Count: 108 Average Difference: 0.066 +/- 0.690 ppm DATA CS_STAT_INFO C RMS: 1023.891 ppm Count: 92 Average Difference: 106.217 +/- 1023.947 ppm DATA CS_STAT_INFO CA RMS: 992.149 ppm Count: 100 Average Difference: 98.688 +/- 992.202 ppm DATA CS_STAT_INFO CB RMS: 3.399 ppm Count: 85 Average Difference: -0.942 +/- 3.285 ppm DATA CS_STAT_INFO HN RMS: 1014.081 ppm Count: 97 Average Difference: 102.785 +/- 1014.099 ppm