For BMRB entry 18487: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.655 0.025 RESID 11 (M): N 120.918 120.918 124.060 -3.142 RESID 11 (M): HA 4.435 4.435 4.880 -0.445 RESID 11 (M): CA 55.736 55.736 54.868 0.868 RESID 11 (M): CB 32.501 32.501 31.178 1.323 RESID 11 (M): H 8.289 8.289 8.730 -0.441 RESID 12 (N): N 120.356 120.356 123.047 -2.691 RESID 12 (N): HA 4.758 4.758 4.978 -0.220 RESID 12 (N): CA 53.488 53.488 52.456 1.032 RESID 12 (N): CB 38.576 38.576 39.551 -0.975 RESID 12 (N): H 8.583 8.583 8.712 -0.129 RESID 13 (S): N 116.582 116.582 113.611 2.971 RESID 13 (S): HA 4.378 4.378 4.442 -0.064 RESID 13 (S): CA 58.842 58.842 58.439 0.403 RESID 13 (S): CB 63.403 63.403 63.504 -0.101 RESID 13 (S): H 8.319 8.319 8.454 -0.135 RESID 14 (Q): N 121.369 121.369 121.348 0.021 RESID 14 (Q): HA 4.318 4.318 4.430 -0.112 RESID 14 (Q): CA 56.099 56.099 55.052 1.047 RESID 14 (Q): CB 28.944 28.944 28.932 0.012 RESID 14 (Q): H 8.365 8.365 7.807 0.558 RESID 15 (R): N 121.565 121.565 123.488 -1.923 RESID 15 (R): HA 4.314 4.314 4.201 0.113 RESID 15 (R): CA 55.888 55.888 56.458 -0.570 RESID 15 (R): CB 30.427 30.427 30.172 0.255 RESID 15 (R): H 8.084 8.084 8.575 -0.491 RESID 16 (L): N 123.810 123.810 116.087 7.723 RESID 16 (L): HA 4.343 4.343 4.547 -0.204 RESID 16 (L): CA 54.640 54.640 53.444 1.196 RESID 16 (L): CB 42.062 42.062 44.131 -2.069 RESID 16 (L): H 8.254 8.254 7.304 0.950 RESID 17 (I): N 122.996 122.996 120.853 2.143 RESID 17 (I): HA 4.154 4.154 4.437 -0.283 RESID 17 (I): CA 60.214 60.214 59.393 0.821 RESID 17 (I): CB 38.784 38.784 39.564 -0.780 RESID 17 (I): H 8.006 8.006 8.084 -0.078 RESID 18 (H): N 126.123 126.123 127.423 -1.300 RESID 18 (H): HA 4.845 4.845 4.483 0.362 RESID 18 (H): CA 55.205 55.205 56.839 -1.634 RESID 18 (H): CB 30.197 30.197 30.276 -0.079 RESID 18 (H): H 9.025 9.025 8.191 0.834 RESID 19 (I): N 124.783 124.783 123.321 1.462 RESID 19 (I): HA 4.990 4.990 4.246 0.744 RESID 19 (I): CA 57.508 57.508 59.081 -1.573 RESID 19 (I): CB 38.350 38.350 38.990 -0.640 RESID 19 (I): H 8.485 8.485 8.256 0.229 RESID 20 (K): N 128.184 128.184 128.258 -0.074 RESID 20 (K): HA 4.759 4.759 4.519 0.240 RESID 20 (K): CA 54.129 54.129 55.505 -1.376 RESID 20 (K): CB 35.641 35.641 34.697 0.944 RESID 20 (K): H 9.253 9.253 8.617 0.636 RESID 21 (T): N 114.649 114.649 118.446 -3.797 RESID 21 (T): HA 4.930 4.930 4.520 0.410 RESID 21 (T): CA 60.191 60.191 61.221 -1.030 RESID 21 (T): CB 69.966 69.966 68.952 1.014 RESID 21 (T): H 8.232 8.232 8.252 -0.020 RESID 22 (L): N 125.973 125.973 129.229 -3.256 RESID 22 (L): HA 4.679 4.679 4.588 0.091 RESID 22 (L): CA 53.753 53.753 53.581 0.172 RESID 22 (L): CB 45.134 45.134 43.602 1.532 RESID 22 (L): H 9.156 9.156 8.376 0.780 RESID 23 (T): N 112.582 112.582 113.443 -0.861 RESID 23 (T): HA 4.281 4.281 4.281 0.000 RESID 23 (T): CA 61.474 61.474 61.758 -0.284 RESID 23 (T): CB 69.759 69.759 69.249 0.510 RESID 23 (T): H 7.912 7.912 8.204 -0.292 RESID 24 (T): N 112.952 112.952 117.757 -4.805 RESID 24 (T): HA 5.040 5.040 4.667 0.373 RESID 24 (T): CA 60.000 60.000 58.806 1.194 RESID 24 (T): CB 69.872 69.872 68.657 1.215 RESID 24 (T): H 8.793 8.793 8.223 0.570 RESID 25 (P): HA 4.445 4.445 4.499 -0.054 RESID 25 (P): CA 64.322 64.322 63.627 0.695 RESID 25 (P): CB 31.580 31.580 31.854 -0.274 RESID 26 (N): N 115.534 115.534 117.555 -2.021 RESID 26 (N): HA 4.935 4.935 4.775 0.160 RESID 26 (N): CA 51.037 51.037 53.214 -2.177 RESID 26 (N): CB 39.722 39.722 39.868 -0.146 RESID 26 (N): H 7.774 7.774 7.575 0.199 RESID 27 (E): N 127.099 127.099 119.650 7.449 RESID 27 (E): HA 4.410 4.410 4.221 0.189 RESID 27 (E): CA 58.958 58.958 58.422 0.536 RESID 27 (E): CB 29.105 29.105 30.264 -1.159 RESID 27 (E): H 9.428 9.428 8.712 0.716 RESID 28 (N): N 115.176 115.176 117.244 -2.068 RESID 28 (N): HA 4.986 4.986 5.069 -0.083 RESID 28 (N): CA 53.784 53.784 52.993 0.791 RESID 28 (N): CB 38.545 38.545 39.445 -0.900 RESID 28 (N): H 8.591 8.591 8.338 0.253 RESID 29 (A): N 123.317 123.317 122.618 0.699 RESID 29 (A): HA 6.376 6.376 5.753 0.623 RESID 29 (A): CA 51.310 51.310 50.497 0.813 RESID 29 (A): CB 22.158 22.158 21.674 0.484 RESID 29 (A): H 8.210 8.210 7.922 0.288 RESID 30 (L): N 124.426 124.426 123.870 0.556 RESID 30 (L): HA 4.508 4.508 4.446 0.062 RESID 30 (L): CA 53.660 53.660 54.251 -0.591 RESID 30 (L): CB 46.551 46.551 46.413 0.138 RESID 30 (L): H 8.550 8.550 8.590 -0.040 RESID 31 (K): N 123.555 123.555 125.974 -2.419 RESID 31 (K): HA 5.139 5.139 4.744 0.395 RESID 31 (K): CA 55.083 55.083 55.523 -0.440 RESID 31 (K): CB 35.171 35.171 33.352 1.819 RESID 31 (K): H 8.169 8.169 7.926 0.243 RESID 32 (F): N 124.529 124.529 125.834 -1.305 RESID 32 (F): HA 4.975 4.975 4.896 0.079 RESID 32 (F): CA 56.474 56.474 56.816 -0.342 RESID 32 (F): CB 40.077 40.077 40.089 -0.012 RESID 32 (F): H 9.634 9.634 9.132 0.502 RESID 33 (L): N 122.712 122.712 126.014 -3.302 RESID 33 (L): HA 5.064 5.064 5.071 -0.007 RESID 33 (L): CA 54.387 54.387 53.272 1.115 RESID 33 (L): CB 45.826 45.826 45.961 -0.135 RESID 33 (L): H 9.174 9.174 8.661 0.513 RESID 34 (S): N 117.120 117.120 121.711 -4.591 RESID 34 (S): HA 5.116 5.116 4.790 0.326 RESID 34 (S): CA 56.626 56.626 58.347 -1.721 RESID 34 (S): CB 64.053 64.053 63.233 0.820 RESID 34 (S): H 8.979 8.979 8.524 0.455 RESID 35 (T): N 117.097 117.097 116.978 0.119 RESID 35 (T): HA 4.460 4.460 4.624 -0.164 RESID 35 (T): CA 62.944 62.944 61.060 1.884 RESID 35 (T): CB 69.779 69.779 69.597 0.182 RESID 35 (T): H 8.646 8.646 8.476 0.170 RESID 36 (D): N 120.039 120.039 124.833 -4.794 RESID 36 (D): HA 4.855 4.855 4.669 0.186 RESID 36 (D): CA 54.741 54.741 55.260 -0.519 RESID 36 (D): CB 41.519 41.519 41.122 0.397 RESID 36 (D): H 8.711 8.711 8.216 0.495 RESID 37 (G): N 107.015 107.015 108.789 -1.774 RESID 37 (G): CA 45.629 45.629 45.774 -0.145 RESID 37 (G): H 8.020 8.020 8.478 -0.458 RESID 38 (E): N 120.021 120.021 120.127 -0.106 RESID 38 (E): HA 4.278 4.278 4.597 -0.319 RESID 38 (E): CA 57.143 57.143 55.777 1.366 RESID 38 (E): CB 29.317 29.317 31.193 -1.876 RESID 38 (E): H 8.101 8.101 8.108 -0.007 RESID 39 (M): N 121.372 121.372 115.522 5.850 RESID 39 (M): HA 4.799 4.799 4.901 -0.102 RESID 39 (M): CA 54.229 54.229 54.619 -0.390 RESID 39 (M): CB 33.392 33.392 35.812 -2.421 RESID 39 (M): H 8.571 8.571 8.321 0.250 RESID 40 (L): N 121.913 121.913 119.652 2.261 RESID 40 (L): HA 4.259 4.259 4.332 -0.073 RESID 40 (L): CA 57.144 57.144 56.833 0.311 RESID 40 (L): CB 42.426 42.426 42.560 -0.134 RESID 40 (L): H 8.572 8.572 8.588 -0.016 RESID 41 (Q): N 114.647 114.647 116.348 -1.701 RESID 41 (Q): HA 4.668 4.668 4.646 0.022 RESID 41 (Q): CA 54.397 54.397 54.044 0.353 RESID 41 (Q): CB 35.290 35.290 32.433 2.857 RESID 41 (Q): H 8.420 8.420 7.872 0.548 RESID 42 (T): N 111.706 111.706 117.708 -6.002 RESID 42 (T): HA 4.038 4.038 4.245 -0.207 RESID 42 (T): CA 63.082 63.082 62.872 0.210 RESID 42 (T): CB 69.264 69.264 69.465 -0.201 RESID 42 (T): H 8.205 8.205 8.510 -0.305 RESID 43 (R): N 126.367 126.367 126.883 -0.516 RESID 43 (R): HA 4.149 4.149 4.141 0.008 RESID 43 (R): CA 57.433 57.433 57.449 -0.016 RESID 43 (R): CB 28.927 28.927 30.210 -1.284 RESID 43 (R): H 8.885 8.885 9.000 -0.115 RESID 44 (G): N 116.299 116.299 113.298 3.001 RESID 44 (G): CA 44.876 44.876 44.772 0.104 RESID 44 (G): H 9.999 9.999 8.723 1.276 RESID 45 (S): N 117.374 117.374 116.432 0.942 RESID 45 (S): HA 4.316 4.316 4.568 -0.252 RESID 45 (S): CA 59.967 59.967 57.633 2.334 RESID 45 (S): CB 63.866 63.866 64.758 -0.892 RESID 45 (S): H 8.034 8.034 7.695 0.339 RESID 46 (K): N 124.024 124.024 119.755 4.269 RESID 46 (K): HA 4.257 4.257 4.550 -0.293 RESID 46 (K): CA 56.302 56.302 55.279 1.023 RESID 46 (K): CB 32.677 32.677 34.029 -1.351 RESID 46 (K): H 8.560 8.560 8.417 0.143 RESID 47 (S): N 119.851 119.851 116.053 3.798 RESID 47 (S): HA 4.824 4.824 4.857 -0.033 RESID 47 (S): CA 57.920 57.920 57.798 0.121 RESID 47 (S): CB 63.770 63.770 62.883 0.887 RESID 47 (S): H 8.663 8.663 8.438 0.225 RESID 48 (I): N 124.054 124.054 126.799 -2.745 RESID 48 (I): HA 4.357 4.357 4.190 0.167 RESID 48 (I): CA 60.112 60.112 61.081 -0.969 RESID 48 (I): CB 41.097 41.097 38.770 2.326 RESID 48 (I): H 8.619 8.619 7.976 0.643 RESID 49 (V): N 128.260 128.260 128.804 -0.544 RESID 49 (V): HA 4.732 4.732 4.569 0.163 RESID 49 (V): CA 62.012 62.012 61.505 0.507 RESID 49 (V): CB 32.611 32.611 31.178 1.433 RESID 49 (V): H 8.498 8.498 8.672 -0.174 RESID 50 (I): N 127.715 127.715 130.184 -2.469 RESID 50 (I): HA 4.503 4.503 4.308 0.195 RESID 50 (I): CA 61.490 61.490 60.709 0.781 RESID 50 (I): CB 40.463 40.463 37.966 2.497 RESID 50 (I): H 9.236 9.236 8.216 1.020 RESID 51 (K): N 127.422 127.422 127.440 -0.018 RESID 51 (K): HA 4.660 4.660 4.620 0.040 RESID 51 (K): CA 55.550 55.550 55.726 -0.176 RESID 51 (K): CB 33.943 33.943 33.671 0.272 RESID 51 (K): H 9.673 9.673 8.524 1.149 RESID 52 (N): N 117.981 117.981 120.460 -2.479 RESID 52 (N): HA 2.748 2.748 3.626 -0.878 RESID 52 (N): CA 55.167 55.167 54.974 0.193 RESID 52 (N): CB 36.383 36.383 38.184 -1.800 RESID 52 (N): H 8.119 8.119 8.486 -0.367 RESID 53 (T): N 105.425 105.425 110.419 -4.994 RESID 53 (T): HA 4.218 4.218 4.136 0.082 RESID 53 (T): CA 60.619 60.619 63.570 -2.951 RESID 53 (T): CB 69.221 69.221 68.906 0.315 RESID 53 (T): H 6.908 6.908 7.937 -1.029 RESID 54 (D): N 125.547 125.547 123.445 2.102 RESID 54 (D): HA 4.966 4.966 4.711 0.255 RESID 54 (D): CA 53.513 53.513 54.492 -0.979 RESID 54 (D): CB 39.956 39.956 39.621 0.335 RESID 54 (D): H 7.811 7.811 7.847 -0.036 RESID 55 (E): N 123.946 123.946 123.254 0.692 RESID 55 (E): HA 3.823 3.823 3.773 0.050 RESID 55 (E): CA 60.124 60.124 59.571 0.553 RESID 55 (E): CB 29.932 29.932 29.937 -0.005 RESID 55 (E): H 7.919 7.919 7.630 0.289 RESID 56 (N): N 115.295 115.295 117.299 -2.004 RESID 56 (N): HA 4.554 4.554 4.324 0.230 RESID 56 (N): CA 56.108 56.108 55.552 0.556 RESID 56 (N): CB 38.267 38.267 37.750 0.517 RESID 56 (N): H 8.728 8.728 8.502 0.226 RESID 57 (L): N 120.223 120.223 118.881 1.342 RESID 57 (L): HA 4.235 4.235 3.970 0.265 RESID 57 (L): CA 57.589 57.589 57.182 0.407 RESID 57 (L): CB 42.912 42.912 41.954 0.958 RESID 57 (L): H 7.621 7.621 7.268 0.353 RESID 58 (I): N 120.489 120.489 119.577 0.912 RESID 58 (I): HA 3.536 3.536 3.705 -0.169 RESID 58 (I): CA 66.339 66.339 65.051 1.288 RESID 58 (I): CB 38.393 38.393 37.596 0.797 RESID 58 (I): H 8.461 8.461 7.252 1.209 RESID 59 (N): N 114.873 114.873 117.266 -2.393 RESID 59 (N): HA 4.478 4.478 4.447 0.031 RESID 59 (N): CA 54.955 54.955 55.488 -0.533 RESID 59 (N): CB 38.035 38.035 38.144 -0.109 RESID 59 (N): H 7.958 7.958 8.374 -0.416 RESID 60 (H): N 115.059 115.059 116.004 -0.945 RESID 60 (H): HA 4.768 4.768 4.433 0.335 RESID 60 (H): CA 56.337 56.337 57.325 -0.988 RESID 60 (H): CB 29.816 29.816 30.587 -0.771 RESID 60 (H): H 7.633 7.633 7.353 0.280 RESID 61 (S): N 115.447 115.447 112.180 3.267 RESID 61 (S): HA 5.135 5.135 4.838 0.297 RESID 61 (S): CA 56.072 56.072 55.571 0.501 RESID 61 (S): CB 63.806 63.806 63.875 -0.069 RESID 61 (S): H 7.849 7.849 7.604 0.245 RESID 62 (K): N 132.090 132.090 130.246 1.844 RESID 62 (K): HA 4.044 4.044 4.048 -0.004 RESID 62 (K): CA 59.545 59.545 58.655 0.890 RESID 62 (K): CB 31.539 31.539 32.108 -0.569 RESID 62 (K): H 9.021 9.021 8.987 0.034 RESID 63 (L): N 118.793 118.793 119.194 -0.401 RESID 63 (L): HA 4.126 4.126 4.060 0.066 RESID 63 (L): CA 57.650 57.650 57.903 -0.253 RESID 63 (L): CB 41.779 41.779 41.540 0.239 RESID 63 (L): H 8.567 8.567 7.992 0.575 RESID 64 (A): N 118.752 118.752 120.507 -1.755 RESID 64 (A): HA 3.620 3.620 3.783 -0.163 RESID 64 (A): CA 55.057 55.057 55.138 -0.081 RESID 64 (A): CB 18.585 18.585 18.290 0.295 RESID 64 (A): H 7.645 7.645 7.432 0.213 RESID 65 (Q): N 115.176 115.176 117.931 -2.755 RESID 65 (Q): HA 3.946 3.946 4.025 -0.079 RESID 65 (Q): CA 59.257 59.257 59.189 0.068 RESID 65 (Q): CB 28.600 28.600 28.533 0.067 RESID 65 (Q): H 8.539 8.539 7.924 0.615 RESID 66 (Q): N 115.801 115.801 118.329 -2.528 RESID 66 (Q): HA 4.066 4.066 4.134 -0.068 RESID 66 (Q): CA 58.560 58.560 58.211 0.349 RESID 66 (Q): CB 29.497 29.497 28.372 1.125 RESID 66 (Q): H 8.125 8.125 7.850 0.275 RESID 67 (I): N 119.874 119.874 120.717 -0.843 RESID 67 (I): HA 3.337 3.337 3.641 -0.304 RESID 67 (I): CA 66.043 66.043 65.255 0.788 RESID 67 (I): CB 36.918 36.918 37.764 -0.846 RESID 67 (I): H 8.281 8.281 7.894 0.387 RESID 68 (F): N 114.873 114.873 117.968 -3.095 RESID 68 (F): HA 4.495 4.495 4.447 0.048 RESID 68 (F): CA 60.691 60.691 61.279 -0.588 RESID 68 (F): CB 37.648 37.648 38.251 -0.603 RESID 68 (F): H 8.255 8.255 8.137 0.118 RESID 69 (L): N 117.763 117.763 120.310 -2.547 RESID 69 (L): HA 4.295 4.295 4.102 0.193 RESID 69 (L): CA 57.336 57.336 57.851 -0.515 RESID 69 (L): CB 43.128 43.128 42.066 1.062 RESID 69 (L): H 7.747 7.747 7.827 -0.080 RESID 70 (Q): N 115.040 115.040 115.544 -0.504 RESID 70 (Q): HA 4.312 4.312 4.225 0.087 RESID 70 (Q): CA 57.230 57.230 58.340 -1.110 RESID 70 (Q): CB 30.022 30.022 30.256 -0.234 RESID 70 (Q): H 8.308 8.308 8.083 0.225 RESID 71 (C): N 115.881 115.881 117.948 -2.067 RESID 71 (C): HA 4.958 4.958 4.982 -0.024 RESID 71 (C): CA 55.401 55.401 55.149 0.252 RESID 71 (C): CB 28.735 28.735 27.930 0.805 RESID 71 (C): H 8.242 8.242 8.045 0.197 RESID 72 (P): HA 4.563 4.563 4.707 -0.144 RESID 72 (P): CA 64.009 64.009 64.120 -0.111 RESID 72 (P): CB 31.411 31.411 32.188 -0.777 RESID 73 (G): N 106.975 106.975 106.871 0.104 RESID 73 (G): CA 45.278 45.278 44.620 0.658 RESID 73 (G): H 8.657 8.657 8.328 0.329 RESID 74 (V): N 119.448 119.448 120.975 -1.527 RESID 74 (V): HA 3.980 3.980 4.001 -0.021 RESID 74 (V): CA 63.801 63.801 64.021 -0.220 RESID 74 (V): CB 31.500 31.500 31.537 -0.037 RESID 74 (V): H 7.747 7.747 7.328 0.419 RESID 75 (E): N 129.063 129.063 127.458 1.605 RESID 75 (E): HA 4.467 4.467 4.368 0.099 RESID 75 (E): CA 58.030 58.030 58.136 -0.106 RESID 75 (E): CB 31.612 31.612 31.103 0.509 RESID 75 (E): H 8.994 8.994 8.809 0.185 RESID 76 (S): N 110.068 110.068 110.121 -0.053 RESID 76 (S): HA 5.283 5.283 5.556 -0.273 RESID 76 (S): CA 57.395 57.395 57.550 -0.155 RESID 76 (S): CB 65.281 65.281 66.615 -1.334 RESID 76 (S): H 8.306 8.306 7.936 0.370 RESID 77 (L): N 117.334 117.334 119.450 -2.116 RESID 77 (L): HA 5.401 5.401 5.313 0.088 RESID 77 (L): CA 53.581 53.581 53.286 0.295 RESID 77 (L): CB 46.173 46.173 46.029 0.144 RESID 77 (L): H 9.250 9.250 8.848 0.402 RESID 78 (M): N 121.119 121.119 120.456 0.663 RESID 78 (M): HA 5.367 5.367 5.114 0.253 RESID 78 (M): CA 53.966 53.966 54.434 -0.468 RESID 78 (M): CB 36.374 36.374 35.773 0.601 RESID 78 (M): H 9.333 9.333 8.374 0.959 RESID 79 (I): N 127.512 127.512 127.353 0.159 RESID 79 (I): HA 3.992 3.992 4.322 -0.330 RESID 79 (I): CA 61.626 61.626 59.417 2.209 RESID 79 (I): CB 38.387 38.387 36.072 2.314 RESID 79 (I): H 9.396 9.396 8.804 0.592 RESID 80 (G): N 117.437 117.437 114.219 3.218 RESID 80 (G): CA 43.610 43.610 43.008 0.602 RESID 80 (G): H 7.916 7.916 7.784 0.132 RESID 81 (D): N 118.860 118.860 118.898 -0.038 RESID 81 (D): HA 4.673 4.673 4.419 0.254 RESID 81 (D): CA 55.034 55.034 58.534 -3.500 RESID 81 (D): CB 39.674 39.674 40.957 -1.283 RESID 81 (D): H 7.983 7.983 8.302 -0.319 RESID 82 (D): N 118.682 118.682 115.400 3.282 RESID 82 (D): HA 4.819 4.819 4.692 0.127 RESID 82 (D): CA 52.138 52.138 56.385 -4.247 RESID 82 (D): CB 40.994 40.994 41.600 -0.606 RESID 82 (D): H 9.164 9.164 8.574 0.590 RESID 83 (F): N 110.898 110.898 114.764 -3.866 RESID 83 (F): HA 5.850 5.850 5.765 0.085 RESID 83 (F): CA 54.965 54.965 54.944 0.021 RESID 83 (F): CB 42.746 42.746 42.125 0.621 RESID 83 (F): H 6.887 6.887 7.336 -0.449 RESID 84 (L): N 121.119 121.119 121.620 -0.501 RESID 84 (L): HA 5.233 5.233 5.270 -0.037 RESID 84 (L): CA 52.966 52.966 53.815 -0.849 RESID 84 (L): CB 47.408 47.408 45.598 1.810 RESID 84 (L): H 9.118 9.118 8.768 0.350 RESID 85 (T): N 125.430 125.430 125.306 0.124 RESID 85 (T): HA 5.639 5.639 5.134 0.505 RESID 85 (T): CA 61.743 61.743 62.401 -0.658 RESID 85 (T): CB 69.835 69.835 69.152 0.683 RESID 85 (T): H 9.780 9.780 8.817 0.963 RESID 86 (I): N 126.778 126.778 129.066 -2.288 RESID 86 (I): HA 4.711 4.711 4.258 0.453 RESID 86 (I): CA 57.705 57.705 59.674 -1.969 RESID 86 (I): CB 39.344 39.344 37.333 2.011 RESID 86 (I): H 9.151 9.151 8.994 0.157 RESID 87 (N): N 124.785 124.785 127.465 -2.680 RESID 87 (N): HA 6.026 6.026 5.957 0.069 RESID 87 (N): CA 52.032 52.032 52.378 -0.346 RESID 87 (N): CB 39.679 39.679 41.585 -1.906 RESID 87 (N): H 8.680 8.680 8.906 -0.226 RESID 88 (K): N 122.617 122.617 123.630 -1.013 RESID 88 (K): HA 5.239 5.239 4.922 0.317 RESID 88 (K): CA 53.514 53.514 53.444 0.070 RESID 88 (K): CB 36.255 36.255 35.084 1.171 RESID 88 (K): H 9.361 9.361 8.434 0.927 RESID 89 (D): N 121.211 121.211 120.389 0.822 RESID 89 (D): HA 4.461 4.461 4.646 -0.185 RESID 89 (D): CA 53.895 53.895 53.735 0.160 RESID 89 (D): CB 42.744 42.744 43.317 -0.573 RESID 89 (D): H 8.454 8.454 8.362 0.092 RESID 90 (R): N 124.551 124.551 124.778 -0.227 RESID 90 (R): HA 4.074 4.074 4.012 0.062 RESID 90 (R): CA 58.109 58.109 58.070 0.039 RESID 90 (R): CB 29.895 29.895 29.285 0.611 RESID 90 (R): H 8.475 8.475 8.661 -0.186 RESID 91 (M): N 115.821 115.821 116.537 -0.716 RESID 91 (M): HA 4.424 4.424 4.279 0.145 RESID 91 (M): CA 55.206 55.206 57.393 -2.187 RESID 91 (M): CB 31.307 31.307 33.462 -2.155 RESID 91 (M): H 8.725 8.725 7.841 0.884 RESID 92 (V): N 119.922 119.922 119.592 0.330 RESID 92 (V): HA 4.106 4.106 4.130 -0.024 RESID 92 (V): CA 61.058 61.058 61.254 -0.196 RESID 92 (V): CB 33.144 33.144 32.779 0.365 RESID 92 (V): H 7.348 7.348 7.268 0.080 RESID 93 (H): N 125.619 125.619 125.017 0.602 RESID 93 (H): HA 4.596 4.596 4.685 -0.089 RESID 93 (H): CA 55.394 55.394 55.808 -0.414 RESID 93 (H): CB 31.658 31.658 32.780 -1.122 RESID 93 (H): H 8.851 8.851 8.498 0.353 RESID 94 (W): HA 5.000 5.000 4.540 0.460 RESID 94 (W): CA 60.000 60.000 59.901 0.099 RESID 94 (W): CB 30.000 30.000 29.303 0.697 RESID 95 (N): HA 4.697 4.697 4.437 0.260 RESID 95 (N): CA 56.027 56.027 56.310 -0.283 RESID 95 (N): CB 37.151 37.151 38.193 -1.042 RESID 96 (S): N 113.047 113.047 113.741 -0.694 RESID 96 (S): HA 4.628 4.628 4.486 0.142 RESID 96 (S): CA 60.183 60.183 60.293 -0.110 RESID 96 (S): CB 63.901 63.901 64.053 -0.152 RESID 96 (S): H 8.064 8.064 7.669 0.395 RESID 97 (I): N 116.621 116.621 123.120 -6.499 RESID 97 (I): HA 4.642 4.642 3.968 0.674 RESID 97 (I): CA 62.778 62.778 64.346 -1.568 RESID 97 (I): CB 42.427 42.427 38.301 4.126 RESID 97 (I): H 7.705 7.705 7.422 0.283 RESID 98 (K): N 120.198 120.198 120.101 0.097 RESID 98 (K): HA 4.257 4.257 4.507 -0.250 RESID 98 (K): CA 62.713 62.713 62.346 0.367 RESID 98 (K): CB 30.973 30.973 30.355 0.618 RESID 98 (K): H 9.132 9.132 8.216 0.916 RESID 99 (P): HA 4.284 4.284 4.360 -0.076 RESID 99 (P): CA 66.334 66.334 65.962 0.372 RESID 99 (P): CB 30.401 30.401 31.181 -0.780 RESID 100 (E): N 117.097 117.097 119.023 -1.926 RESID 100 (E): HA 4.152 4.152 4.053 0.099 RESID 100 (E): CA 58.819 58.819 59.539 -0.720 RESID 100 (E): CB 29.416 29.416 29.340 0.076 RESID 100 (E): H 7.447 7.447 7.709 -0.262 RESID 101 (I): N 118.326 118.326 119.867 -1.541 RESID 101 (I): HA 3.364 3.364 3.605 -0.241 RESID 101 (I): CA 63.361 63.361 65.150 -1.789 RESID 101 (I): CB 35.849 35.849 37.503 -1.654 RESID 101 (I): H 7.896 7.896 7.789 0.107 RESID 102 (I): N 118.368 118.368 120.819 -2.451 RESID 102 (I): HA 3.408 3.408 3.667 -0.259 RESID 102 (I): CA 66.246 66.246 64.098 2.148 RESID 102 (I): CB 37.240 37.240 36.362 0.878 RESID 102 (I): H 8.243 8.243 8.534 -0.291 RESID 103 (D): N 122.381 122.381 120.755 1.626 RESID 103 (D): HA 4.378 4.378 4.343 0.035 RESID 103 (D): CA 57.982 57.982 57.899 0.083 RESID 103 (D): CB 41.534 41.534 41.115 0.419 RESID 103 (D): H 7.900 7.900 7.711 0.189 RESID 104 (L): N 119.007 119.007 120.238 -1.231 RESID 104 (L): HA 3.998 3.998 3.966 0.032 RESID 104 (L): CA 57.739 57.739 57.544 0.195 RESID 104 (L): CB 42.142 42.142 41.921 0.221 RESID 104 (L): H 8.261 8.261 8.070 0.191 RESID 105 (L): N 120.443 120.443 119.449 0.994 RESID 105 (L): HA 3.987 3.987 3.968 0.019 RESID 105 (L): CA 57.501 57.501 58.460 -0.959 RESID 105 (L): CB 42.087 42.087 41.276 0.811 RESID 105 (L): H 9.022 9.022 8.328 0.694 RESID 106 (T): N 114.821 114.821 115.052 -0.231 RESID 106 (T): HA 3.698 3.698 3.910 -0.212 RESID 106 (T): CA 67.610 67.610 66.522 1.088 RESID 106 (T): CB 68.325 68.325 68.589 -0.264 RESID 106 (T): H 8.273 8.273 7.633 0.640 RESID 107 (K): N 120.049 120.049 120.376 -0.327 RESID 107 (K): HA 3.907 3.907 3.660 0.247 RESID 107 (K): CA 59.455 59.455 58.366 1.089 RESID 107 (K): CB 32.362 32.362 31.492 0.870 RESID 107 (K): H 7.691 7.691 7.819 -0.128 RESID 108 (Q): N 118.375 118.375 119.171 -0.796 RESID 108 (Q): HA 4.018 4.018 4.146 -0.128 RESID 108 (Q): CA 57.983 57.983 58.551 -0.568 RESID 108 (Q): CB 27.655 27.655 28.567 -0.912 RESID 108 (Q): H 7.888 7.888 7.746 0.142 RESID 109 (L): N 118.066 118.066 116.489 1.577 RESID 109 (L): HA 4.182 4.182 4.450 -0.268 RESID 109 (L): CA 56.467 56.467 56.316 0.150 RESID 109 (L): CB 41.810 41.810 41.526 0.284 RESID 109 (L): H 8.269 8.269 7.821 0.448 RESID 110 (A): N 120.909 120.909 118.719 2.190 RESID 110 (A): HA 4.032 4.032 4.195 -0.163 RESID 110 (A): CA 54.240 54.240 53.226 1.014 RESID 110 (A): CB 18.667 18.667 18.720 -0.053 RESID 110 (A): H 8.171 8.171 7.187 0.984 RESID 111 (Y): N 114.611 114.611 118.593 -3.982 RESID 111 (Y): HA 4.642 4.642 4.658 -0.016 RESID 111 (Y): CA 57.927 57.927 58.150 -0.223 RESID 111 (Y): CB 38.472 38.472 39.406 -0.934 RESID 111 (Y): H 7.763 7.763 7.499 0.264 RESID 112 (G): N 107.916 107.916 105.507 2.409 RESID 112 (G): CA 46.208 46.208 44.562 1.645 RESID 112 (G): H 7.941 7.941 8.026 -0.085 RESID 113 (E): N 119.571 119.571 119.961 -0.390 RESID 113 (E): HA 4.390 4.390 4.146 0.244 RESID 113 (E): CA 56.025 56.025 57.654 -1.629 RESID 113 (E): CB 30.403 30.403 30.330 0.073 RESID 113 (E): H 8.166 8.166 8.695 -0.529 RESID 114 (D): N 121.457 121.457 118.771 2.686 RESID 114 (D): HA 4.625 4.625 5.102 -0.477 RESID 114 (D): CA 55.075 55.075 53.646 1.429 RESID 114 (D): CB 40.997 40.997 42.531 -1.534 RESID 114 (D): H 8.560 8.560 7.732 0.828 RESID 115 (V): N 120.645 120.645 123.061 -2.416 RESID 115 (V): HA 4.079 4.079 4.156 -0.077 RESID 115 (V): CA 63.518 63.518 64.058 -0.541 RESID 115 (V): CB 31.833 31.833 32.845 -1.012 RESID 115 (V): H 8.659 8.659 8.226 0.433 RESID 116 (I): N 120.775 120.775 117.897 2.878 RESID 116 (I): HA 4.663 4.663 4.264 0.399 RESID 116 (I): CA 59.736 59.736 59.522 0.214 RESID 116 (I): CB 39.798 39.798 40.320 -0.522 RESID 116 (I): H 7.881 7.881 7.528 0.353 RESID 117 (S): N 121.192 121.192 122.423 -1.231 RESID 117 (S): HA 4.641 4.641 4.344 0.297 RESID 117 (S): CA 57.846 57.846 59.181 -1.335 RESID 117 (S): CB 63.962 63.962 63.556 0.406 RESID 117 (S): H 8.767 8.767 8.737 0.030 RESID 118 (K): N 124.317 124.317 127.919 -3.602 RESID 118 (K): HA 4.356 4.356 4.033 0.323 RESID 118 (K): CA 56.537 56.537 56.480 0.057 RESID 118 (K): CB 33.050 33.050 31.576 1.474 RESID 118 (K): H 8.633 8.633 8.513 0.120 N HA C CA CB H RESID 11 (M): -3.142 -0.445 ----- 0.868 1.323 -0.441 RESID 12 (N): -2.691 -0.220 ----- 1.032 -0.975 -0.129 RESID 13 (S): 2.971 -0.064 ----- 0.403 -0.101 -0.135 RESID 14 (Q): 0.021 -0.112 ----- 1.047 0.012 0.558 RESID 15 (R): -1.923 0.113 ----- -0.570 0.255 -0.491 RESID 16 (L): 7.723 -0.204 ----- 1.196 -2.069 0.950 RESID 17 (I): 2.143 -0.283 ----- 0.821 -0.780 -0.078 RESID 18 (H): -1.300 0.362 ----- -1.634 -0.079 0.834 RESID 19 (I): 1.462 0.744 ----- -1.573 -0.640 0.229 RESID 20 (K): -0.074 0.240 ----- -1.376 0.944 0.636 RESID 21 (T): -3.797 0.410 ----- -1.030 1.014 -0.020 RESID 22 (L): -3.256 0.091 ----- 0.172 1.532 0.780 RESID 23 (T): -0.861 0.000 ----- -0.284 0.510 -0.292 RESID 24 (T): -4.805 0.373 ----- 1.194 1.215 0.570 RESID 25 (P): ----- -0.054 ----- 0.695 -0.274 ----- RESID 26 (N): -2.021 0.160 ----- -2.177 -0.146 0.199 RESID 27 (E): 7.449 0.189 ----- 0.536 -1.159 0.716 RESID 28 (N): -2.068 -0.083 ----- 0.791 -0.900 0.253 RESID 29 (A): 0.699 0.623 ----- 0.813 0.484 0.288 RESID 30 (L): 0.556 0.062 ----- -0.591 0.138 -0.040 RESID 31 (K): -2.419 0.395 ----- -0.440 1.819 0.243 RESID 32 (F): -1.305 0.079 ----- -0.342 -0.012 0.502 RESID 33 (L): -3.302 -0.007 ----- 1.115 -0.135 0.513 RESID 34 (S): -4.591 0.326 ----- -1.721 0.820 0.455 RESID 35 (T): 0.119 -0.164 ----- 1.884 0.182 0.170 RESID 36 (D): -4.794 0.186 ----- -0.519 0.397 0.495 RESID 37 (G): -1.774 ----- ----- -0.145 ----- -0.458 RESID 38 (E): -0.106 -0.319 ----- 1.366 -1.876 -0.007 RESID 39 (M): 5.850 -0.102 ----- -0.390 -2.421 0.250 RESID 40 (L): 2.261 -0.073 ----- 0.311 -0.134 -0.016 RESID 41 (Q): -1.701 0.022 ----- 0.353 2.857 0.548 RESID 42 (T): -6.002 -0.207 ----- 0.210 -0.201 -0.305 RESID 43 (R): -0.516 0.008 ----- -0.016 -1.284 -0.115 RESID 44 (G): 3.001 ----- ----- 0.104 ----- 1.276 RESID 45 (S): 0.942 -0.252 ----- 2.334 -0.892 0.339 RESID 46 (K): 4.269 -0.293 ----- 1.023 -1.351 0.143 RESID 47 (S): 3.798 -0.033 ----- 0.121 0.887 0.225 RESID 48 (I): -2.745 0.167 ----- -0.969 2.326 0.643 RESID 49 (V): -0.544 0.163 ----- 0.507 1.433 -0.174 RESID 50 (I): -2.469 0.195 ----- 0.781 2.497 1.020 RESID 51 (K): -0.018 0.040 ----- -0.176 0.272 1.149 RESID 52 (N): -2.479 -0.878 ----- 0.193 -1.800 -0.367 RESID 53 (T): -4.994 0.082 ----- -2.951 0.315 -1.029 RESID 54 (D): 2.102 0.255 ----- -0.979 0.335 -0.036 RESID 55 (E): 0.692 0.050 ----- 0.553 -0.005 0.289 RESID 56 (N): -2.004 0.230 ----- 0.556 0.517 0.226 RESID 57 (L): 1.342 0.265 ----- 0.407 0.958 0.353 RESID 58 (I): 0.912 -0.169 ----- 1.288 0.797 1.209 RESID 59 (N): -2.393 0.031 ----- -0.533 -0.109 -0.416 RESID 60 (H): -0.945 0.335 ----- -0.988 -0.771 0.280 RESID 61 (S): 3.267 0.297 ----- 0.501 -0.069 0.245 RESID 62 (K): 1.844 -0.004 ----- 0.890 -0.569 0.034 RESID 63 (L): -0.401 0.066 ----- -0.253 0.239 0.575 RESID 64 (A): -1.755 -0.163 ----- -0.081 0.295 0.213 RESID 65 (Q): -2.755 -0.079 ----- 0.068 0.067 0.615 RESID 66 (Q): -2.528 -0.068 ----- 0.349 1.125 0.275 RESID 67 (I): -0.843 -0.304 ----- 0.788 -0.846 0.387 RESID 68 (F): -3.095 0.048 ----- -0.588 -0.603 0.118 RESID 69 (L): -2.547 0.193 ----- -0.515 1.062 -0.080 RESID 70 (Q): -0.504 0.087 ----- -1.110 -0.234 0.225 RESID 71 (C): -2.067 -0.024 ----- 0.252 0.805 0.197 RESID 72 (P): ----- -0.144 ----- -0.111 -0.777 ----- RESID 73 (G): 0.104 ----- ----- 0.658 ----- 0.329 RESID 74 (V): -1.527 -0.021 ----- -0.220 -0.037 0.419 RESID 75 (E): 1.605 0.099 ----- -0.106 0.509 0.185 RESID 76 (S): -0.053 -0.273 ----- -0.155 -1.334 0.370 RESID 77 (L): -2.116 0.088 ----- 0.295 0.144 0.402 RESID 78 (M): 0.663 0.253 ----- -0.468 0.601 0.959 RESID 79 (I): 0.159 -0.330 ----- 2.209 2.314 0.592 RESID 80 (G): 3.218 ----- ----- 0.602 ----- 0.132 RESID 81 (D): -0.038 0.254 ----- -3.500 -1.283 -0.319 RESID 82 (D): 3.282 0.127 ----- -4.247 -0.606 0.590 RESID 83 (F): -3.866 0.085 ----- 0.021 0.621 -0.449 RESID 84 (L): -0.501 -0.037 ----- -0.849 1.810 0.350 RESID 85 (T): 0.124 0.505 ----- -0.658 0.683 0.963 RESID 86 (I): -2.288 0.453 ----- -1.969 2.011 0.157 RESID 87 (N): -2.680 0.069 ----- -0.346 -1.906 -0.226 RESID 88 (K): -1.013 0.317 ----- 0.070 1.171 0.927 RESID 89 (D): 0.822 -0.185 ----- 0.160 -0.573 0.092 RESID 90 (R): -0.227 0.062 ----- 0.039 0.611 -0.186 RESID 91 (M): -0.716 0.145 ----- -2.187 -2.155 0.884 RESID 92 (V): 0.330 -0.024 ----- -0.196 0.365 0.080 RESID 93 (H): 0.602 -0.089 ----- -0.414 -1.122 0.353 RESID 94 (W): ----- 0.460 ----- 0.099 0.697 ----- RESID 95 (N): ----- 0.260 ----- -0.283 -1.042 ----- RESID 96 (S): -0.694 0.142 ----- -0.110 -0.152 0.395 RESID 97 (I): -6.499 0.674 ----- -1.568 4.126 0.283 RESID 98 (K): 0.097 -0.250 ----- 0.367 0.618 0.916 RESID 99 (P): ----- -0.076 ----- 0.372 -0.780 ----- RESID 100 (E): -1.926 0.099 ----- -0.720 0.076 -0.262 RESID 101 (I): -1.541 -0.241 ----- -1.789 -1.654 0.107 RESID 102 (I): -2.451 -0.259 ----- 2.148 0.878 -0.291 RESID 103 (D): 1.626 0.035 ----- 0.083 0.419 0.189 RESID 104 (L): -1.231 0.032 ----- 0.195 0.221 0.191 RESID 105 (L): 0.994 0.019 ----- -0.959 0.811 0.694 RESID 106 (T): -0.231 -0.212 ----- 1.088 -0.264 0.640 RESID 107 (K): -0.327 0.247 ----- 1.089 0.870 -0.128 RESID 108 (Q): -0.796 -0.128 ----- -0.568 -0.912 0.142 RESID 109 (L): 1.577 -0.268 ----- 0.150 0.284 0.448 RESID 110 (A): 2.190 -0.163 ----- 1.014 -0.053 0.984 RESID 111 (Y): -3.982 -0.016 ----- -0.223 -0.934 0.264 RESID 112 (G): 2.409 ----- ----- 1.645 ----- -0.085 RESID 113 (E): -0.390 0.244 ----- -1.629 0.073 -0.529 RESID 114 (D): 2.686 -0.477 ----- 1.429 -1.534 0.828 RESID 115 (V): -2.416 -0.077 ----- -0.541 -1.012 0.433 RESID 116 (I): 2.878 0.399 ----- 0.214 -0.522 0.353 RESID 117 (S): -1.231 0.297 ----- -1.335 0.406 0.030 RESID 118 (K): -3.602 0.323 ----- 0.057 1.474 0.120 DATA CS_STAT_INFO N RMS: 2.608 ppm Count: 103 Average Difference: 0.496 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 104 Average Difference: -0.045 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 108 Average Difference: 0.070 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 103 Average Difference: -0.098 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 103 Average Difference: -0.261 +/- 0.426 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.809 -0.129 RESID 11 (M): N 120.918 120.918 124.433 -3.515 RESID 11 (M): HA 4.435 4.435 4.492 -0.057 RESID 11 (M): CA 55.736 55.736 55.955 -0.219 RESID 11 (M): CB 32.501 32.501 33.510 -1.009 RESID 11 (M): H 8.289 8.289 8.451 -0.162 RESID 12 (N): N 120.356 120.356 124.698 -4.342 RESID 12 (N): HA 4.758 4.758 4.899 -0.141 RESID 12 (N): CA 53.488 53.488 53.441 0.047 RESID 12 (N): CB 38.576 38.576 38.819 -0.243 RESID 12 (N): H 8.583 8.583 8.593 -0.010 RESID 13 (S): N 116.582 116.582 118.952 -2.370 RESID 13 (S): HA 4.378 4.378 4.633 -0.255 RESID 13 (S): CA 58.842 58.842 57.547 1.295 RESID 13 (S): CB 63.403 63.403 62.722 0.681 RESID 13 (S): H 8.319 8.319 8.803 -0.484 RESID 14 (Q): N 121.369 121.369 120.453 0.916 RESID 14 (Q): HA 4.318 4.318 4.390 -0.072 RESID 14 (Q): CA 56.099 56.099 55.025 1.074 RESID 14 (Q): CB 28.944 28.944 28.291 0.653 RESID 14 (Q): H 8.365 8.365 7.709 0.656 RESID 15 (R): N 121.565 121.565 121.187 0.378 RESID 15 (R): HA 4.314 4.314 4.237 0.077 RESID 15 (R): CA 55.888 55.888 55.853 0.035 RESID 15 (R): CB 30.427 30.427 29.852 0.575 RESID 15 (R): H 8.084 8.084 7.931 0.153 RESID 16 (L): N 123.810 123.810 125.358 -1.548 RESID 16 (L): HA 4.343 4.343 4.308 0.035 RESID 16 (L): CA 54.640 54.640 54.494 0.146 RESID 16 (L): CB 42.062 42.062 42.426 -0.364 RESID 16 (L): H 8.254 8.254 8.577 -0.323 RESID 17 (I): N 122.996 122.996 123.049 -0.053 RESID 17 (I): HA 4.154 4.154 4.387 -0.233 RESID 17 (I): CA 60.214 60.214 60.665 -0.451 RESID 17 (I): CB 38.784 38.784 38.064 0.720 RESID 17 (I): H 8.006 8.006 8.196 -0.190 RESID 18 (H): N 126.123 126.123 127.299 -1.176 RESID 18 (H): HA 4.845 4.845 4.732 0.113 RESID 18 (H): CA 55.205 55.205 55.026 0.179 RESID 18 (H): CB 30.197 30.197 31.867 -1.670 RESID 18 (H): H 9.025 9.025 8.408 0.617 RESID 19 (I): N 124.783 124.783 121.701 3.082 RESID 19 (I): HA 4.990 4.990 4.879 0.111 RESID 19 (I): CA 57.508 57.508 58.804 -1.296 RESID 19 (I): CB 38.350 38.350 40.094 -1.744 RESID 19 (I): H 8.485 8.485 8.417 0.068 RESID 20 (K): N 128.184 128.184 127.922 0.262 RESID 20 (K): HA 4.759 4.759 4.660 0.099 RESID 20 (K): CA 54.129 54.129 54.942 -0.813 RESID 20 (K): CB 35.641 35.641 34.852 0.789 RESID 20 (K): H 9.253 9.253 8.661 0.592 RESID 21 (T): N 114.649 114.649 121.829 -7.180 RESID 21 (T): HA 4.930 4.930 4.802 0.128 RESID 21 (T): CA 60.191 60.191 60.442 -0.251 RESID 21 (T): CB 69.966 69.966 69.031 0.935 RESID 21 (T): H 8.232 8.232 8.437 -0.204 RESID 22 (L): N 125.973 125.973 130.146 -4.173 RESID 22 (L): HA 4.679 4.679 4.611 0.068 RESID 22 (L): CA 53.753 53.753 53.517 0.236 RESID 22 (L): CB 45.134 45.134 44.044 1.089 RESID 22 (L): H 9.156 9.156 8.326 0.830 RESID 23 (T): N 112.582 112.582 113.091 -0.509 RESID 23 (T): HA 4.281 4.281 4.326 -0.045 RESID 23 (T): CA 61.474 61.474 61.433 0.041 RESID 23 (T): CB 69.759 69.759 69.783 -0.024 RESID 23 (T): H 7.912 7.912 8.342 -0.430 RESID 24 (T): N 112.952 112.952 112.805 0.147 RESID 24 (T): HA 5.040 5.040 4.747 0.293 RESID 24 (T): CA 60.000 60.000 58.449 1.551 RESID 24 (T): CB 69.872 69.872 70.323 -0.451 RESID 24 (T): H 8.793 8.793 8.222 0.571 RESID 25 (P): HA 4.445 4.445 4.283 0.162 RESID 25 (P): CA 64.322 64.322 63.951 0.371 RESID 25 (P): CB 31.580 31.580 31.968 -0.389 RESID 26 (N): N 115.534 115.534 118.805 -3.271 RESID 26 (N): HA 4.935 4.935 4.799 0.136 RESID 26 (N): CA 51.037 51.037 52.296 -1.259 RESID 26 (N): CB 39.722 39.722 39.647 0.075 RESID 26 (N): H 7.774 7.774 7.962 -0.188 RESID 27 (E): N 127.099 127.099 124.393 2.706 RESID 27 (E): HA 4.410 4.410 4.356 0.054 RESID 27 (E): CA 58.958 58.958 58.064 0.894 RESID 27 (E): CB 29.105 29.105 29.592 -0.487 RESID 27 (E): H 9.428 9.428 8.850 0.578 RESID 28 (N): N 115.176 115.176 118.428 -3.252 RESID 28 (N): HA 4.986 4.986 4.474 0.512 RESID 28 (N): CA 53.784 53.784 55.934 -2.150 RESID 28 (N): CB 38.545 38.545 39.093 -0.548 RESID 28 (N): H 8.591 8.591 8.573 0.018 RESID 29 (A): N 123.317 123.317 121.466 1.851 RESID 29 (A): HA 6.376 6.376 5.192 1.184 RESID 29 (A): CA 51.310 51.310 51.399 -0.089 RESID 29 (A): CB 22.158 22.158 20.825 1.333 RESID 29 (A): H 8.210 8.210 7.738 0.472 RESID 30 (L): N 124.426 124.426 123.437 0.989 RESID 30 (L): HA 4.508 4.508 4.347 0.161 RESID 30 (L): CA 53.660 53.660 54.989 -1.329 RESID 30 (L): CB 46.551 46.551 46.447 0.104 RESID 30 (L): H 8.550 8.550 8.229 0.321 RESID 31 (K): N 123.555 123.555 127.007 -3.452 RESID 31 (K): HA 5.139 5.139 5.086 0.053 RESID 31 (K): CA 55.083 55.083 55.336 -0.253 RESID 31 (K): CB 35.171 35.171 33.463 1.708 RESID 31 (K): H 8.169 8.169 8.167 0.002 RESID 32 (F): N 124.529 124.529 125.537 -1.008 RESID 32 (F): HA 4.975 4.975 4.743 0.232 RESID 32 (F): CA 56.474 56.474 57.103 -0.629 RESID 32 (F): CB 40.077 40.077 40.325 -0.248 RESID 32 (F): H 9.634 9.634 8.835 0.799 RESID 33 (L): N 122.712 122.712 126.230 -3.518 RESID 33 (L): HA 5.064 5.064 4.944 0.120 RESID 33 (L): CA 54.387 54.387 52.861 1.526 RESID 33 (L): CB 45.826 45.826 45.896 -0.070 RESID 33 (L): H 9.174 9.174 8.957 0.217 RESID 34 (S): N 117.120 117.120 121.907 -4.787 RESID 34 (S): HA 5.116 5.116 4.587 0.529 RESID 34 (S): CA 56.626 56.626 58.712 -2.086 RESID 34 (S): CB 64.053 64.053 63.157 0.896 RESID 34 (S): H 8.979 8.979 8.638 0.341 RESID 35 (T): N 117.097 117.097 121.327 -4.230 RESID 35 (T): HA 4.460 4.460 4.498 -0.038 RESID 35 (T): CA 62.944 62.944 62.949 -0.005 RESID 35 (T): CB 69.779 69.779 68.842 0.937 RESID 35 (T): H 8.646 8.646 8.465 0.181 RESID 36 (D): N 120.039 120.039 122.193 -2.154 RESID 36 (D): HA 4.855 4.855 4.803 0.052 RESID 36 (D): CA 54.741 54.741 52.106 2.635 RESID 36 (D): CB 41.519 41.519 43.117 -1.598 RESID 36 (D): H 8.711 8.711 7.777 0.934 RESID 37 (G): N 107.015 107.015 107.970 -0.955 RESID 37 (G): CA 45.629 45.629 45.645 -0.016 RESID 37 (G): H 8.020 8.020 8.399 -0.379 RESID 38 (E): N 120.021 120.021 118.860 1.161 RESID 38 (E): HA 4.278 4.278 4.474 -0.196 RESID 38 (E): CA 57.143 57.143 55.829 1.314 RESID 38 (E): CB 29.317 29.317 30.984 -1.667 RESID 38 (E): H 8.101 8.101 7.777 0.324 RESID 39 (M): N 121.372 121.372 120.207 1.165 RESID 39 (M): HA 4.799 4.799 4.842 -0.043 RESID 39 (M): CA 54.229 54.229 54.557 -0.328 RESID 39 (M): CB 33.392 33.392 35.539 -2.147 RESID 39 (M): H 8.571 8.571 8.560 0.011 RESID 40 (L): N 121.913 121.913 121.450 0.463 RESID 40 (L): HA 4.259 4.259 4.227 0.032 RESID 40 (L): CA 57.144 57.144 57.223 -0.079 RESID 40 (L): CB 42.426 42.426 42.408 0.018 RESID 40 (L): H 8.572 8.572 8.612 -0.040 RESID 41 (Q): N 114.647 114.647 116.342 -1.695 RESID 41 (Q): HA 4.668 4.668 4.506 0.162 RESID 41 (Q): CA 54.397 54.397 55.733 -1.336 RESID 41 (Q): CB 35.290 35.290 31.084 4.206 RESID 41 (Q): H 8.420 8.420 7.591 0.829 RESID 42 (T): N 111.706 111.706 112.255 -0.549 RESID 42 (T): HA 4.038 4.038 4.334 -0.296 RESID 42 (T): CA 63.082 63.082 61.807 1.275 RESID 42 (T): CB 69.264 69.264 69.858 -0.594 RESID 42 (T): H 8.205 8.205 7.786 0.419 RESID 43 (R): N 126.367 126.367 128.407 -2.040 RESID 43 (R): HA 4.149 4.149 4.103 0.046 RESID 43 (R): CA 57.433 57.433 56.098 1.335 RESID 43 (R): CB 28.927 28.927 29.549 -0.622 RESID 43 (R): H 8.885 8.885 8.838 0.047 RESID 44 (G): N 116.299 116.299 116.652 -0.353 RESID 44 (G): CA 44.876 44.876 45.075 -0.199 RESID 44 (G): H 9.999 9.999 8.959 1.040 RESID 45 (S): N 117.374 117.374 115.830 1.544 RESID 45 (S): HA 4.316 4.316 4.782 -0.466 RESID 45 (S): CA 59.967 59.967 57.080 2.887 RESID 45 (S): CB 63.866 63.866 65.374 -1.508 RESID 45 (S): H 8.034 8.034 8.358 -0.324 RESID 46 (K): N 124.024 124.024 122.934 1.090 RESID 46 (K): HA 4.257 4.257 4.494 -0.237 RESID 46 (K): CA 56.302 56.302 55.719 0.583 RESID 46 (K): CB 32.677 32.677 33.201 -0.524 RESID 46 (K): H 8.560 8.560 8.416 0.144 RESID 47 (S): N 119.851 119.851 119.270 0.581 RESID 47 (S): HA 4.824 4.824 4.731 0.093 RESID 47 (S): CA 57.920 57.920 57.772 0.148 RESID 47 (S): CB 63.770 63.770 62.452 1.318 RESID 47 (S): H 8.663 8.663 8.616 0.047 RESID 48 (I): N 124.054 124.054 126.335 -2.281 RESID 48 (I): HA 4.357 4.357 3.949 0.408 RESID 48 (I): CA 60.112 60.112 61.581 -1.470 RESID 48 (I): CB 41.097 41.097 37.606 3.491 RESID 48 (I): H 8.619 8.619 7.740 0.879 RESID 49 (V): N 128.260 128.260 129.218 -0.958 RESID 49 (V): HA 4.732 4.732 4.780 -0.048 RESID 49 (V): CA 62.012 62.012 61.898 0.114 RESID 49 (V): CB 32.611 32.611 32.024 0.587 RESID 49 (V): H 8.498 8.498 8.276 0.222 RESID 50 (I): N 127.715 127.715 130.405 -2.690 RESID 50 (I): HA 4.503 4.503 4.347 0.156 RESID 50 (I): CA 61.490 61.490 60.330 1.160 RESID 50 (I): CB 40.463 40.463 38.611 1.852 RESID 50 (I): H 9.236 9.236 9.038 0.198 RESID 51 (K): N 127.422 127.422 127.610 -0.188 RESID 51 (K): HA 4.660 4.660 4.681 -0.021 RESID 51 (K): CA 55.550 55.550 56.478 -0.928 RESID 51 (K): CB 33.943 33.943 33.496 0.447 RESID 51 (K): H 9.673 9.673 8.304 1.369 RESID 52 (N): N 117.981 117.981 120.290 -2.309 RESID 52 (N): HA 2.748 2.748 3.707 -0.959 RESID 52 (N): CA 55.167 55.167 55.059 0.108 RESID 52 (N): CB 36.383 36.383 37.507 -1.123 RESID 52 (N): H 8.119 8.119 9.082 -0.963 RESID 53 (T): N 105.425 105.425 109.249 -3.824 RESID 53 (T): HA 4.218 4.218 4.167 0.051 RESID 53 (T): CA 60.619 60.619 63.812 -3.193 RESID 53 (T): CB 69.221 69.221 68.808 0.413 RESID 53 (T): H 6.908 6.908 8.128 -1.220 RESID 54 (D): N 125.547 125.547 124.657 0.890 RESID 54 (D): HA 4.966 4.966 4.817 0.149 RESID 54 (D): CA 53.513 53.513 54.404 -0.891 RESID 54 (D): CB 39.956 39.956 39.558 0.398 RESID 54 (D): H 7.811 7.811 7.696 0.115 RESID 55 (E): N 123.946 123.946 123.773 0.173 RESID 55 (E): HA 3.823 3.823 3.846 -0.023 RESID 55 (E): CA 60.124 60.124 59.852 0.272 RESID 55 (E): CB 29.932 29.932 29.882 0.050 RESID 55 (E): H 7.919 7.919 7.801 0.118 RESID 56 (N): N 115.295 115.295 117.526 -2.231 RESID 56 (N): HA 4.554 4.554 4.474 0.080 RESID 56 (N): CA 56.108 56.108 55.893 0.215 RESID 56 (N): CB 38.267 38.267 38.328 -0.061 RESID 56 (N): H 8.728 8.728 8.542 0.186 RESID 57 (L): N 120.223 120.223 118.257 1.966 RESID 57 (L): HA 4.235 4.235 4.244 -0.009 RESID 57 (L): CA 57.589 57.589 56.827 0.763 RESID 57 (L): CB 42.912 42.912 42.228 0.684 RESID 57 (L): H 7.621 7.621 7.539 0.082 RESID 58 (I): N 120.489 120.489 121.151 -0.662 RESID 58 (I): HA 3.536 3.536 3.872 -0.336 RESID 58 (I): CA 66.339 66.339 64.946 1.393 RESID 58 (I): CB 38.393 38.393 38.076 0.317 RESID 58 (I): H 8.461 8.461 8.241 0.220 RESID 59 (N): N 114.873 114.873 115.492 -0.619 RESID 59 (N): HA 4.478 4.478 4.596 -0.118 RESID 59 (N): CA 54.955 54.955 54.676 0.279 RESID 59 (N): CB 38.035 38.035 38.061 -0.026 RESID 59 (N): H 7.958 7.958 8.171 -0.213 RESID 60 (H): N 115.059 115.059 117.664 -2.605 RESID 60 (H): HA 4.768 4.768 4.581 0.187 RESID 60 (H): CA 56.337 56.337 56.824 -0.486 RESID 60 (H): CB 29.816 29.816 30.957 -1.141 RESID 60 (H): H 7.633 7.633 7.380 0.253 RESID 61 (S): N 115.447 115.447 113.242 2.205 RESID 61 (S): HA 5.135 5.135 4.759 0.376 RESID 61 (S): CA 56.072 56.072 56.139 -0.067 RESID 61 (S): CB 63.806 63.806 64.590 -0.784 RESID 61 (S): H 7.849 7.849 7.671 0.178 RESID 62 (K): N 132.090 132.090 127.841 4.249 RESID 62 (K): HA 4.044 4.044 4.334 -0.290 RESID 62 (K): CA 59.545 59.545 59.143 0.402 RESID 62 (K): CB 31.539 31.539 32.218 -0.679 RESID 62 (K): H 9.021 9.021 8.753 0.268 RESID 63 (L): N 118.793 118.793 119.222 -0.429 RESID 63 (L): HA 4.126 4.126 3.979 0.147 RESID 63 (L): CA 57.650 57.650 57.990 -0.340 RESID 63 (L): CB 41.779 41.779 41.520 0.259 RESID 63 (L): H 8.567 8.567 8.141 0.426 RESID 64 (A): N 118.752 118.752 120.433 -1.681 RESID 64 (A): HA 3.620 3.620 3.750 -0.130 RESID 64 (A): CA 55.057 55.057 55.177 -0.120 RESID 64 (A): CB 18.585 18.585 18.116 0.469 RESID 64 (A): H 7.645 7.645 7.592 0.053 RESID 65 (Q): N 115.176 115.176 117.554 -2.378 RESID 65 (Q): HA 3.946 3.946 3.973 -0.027 RESID 65 (Q): CA 59.257 59.257 59.303 -0.046 RESID 65 (Q): CB 28.600 28.600 28.617 -0.017 RESID 65 (Q): H 8.539 8.539 7.769 0.770 RESID 66 (Q): N 115.801 115.801 118.087 -2.286 RESID 66 (Q): HA 4.066 4.066 4.163 -0.097 RESID 66 (Q): CA 58.560 58.560 57.936 0.624 RESID 66 (Q): CB 29.497 29.497 28.365 1.132 RESID 66 (Q): H 8.125 8.125 7.886 0.239 RESID 67 (I): N 119.874 119.874 120.969 -1.095 RESID 67 (I): HA 3.337 3.337 3.589 -0.252 RESID 67 (I): CA 66.043 66.043 65.419 0.624 RESID 67 (I): CB 36.918 36.918 37.629 -0.711 RESID 67 (I): H 8.281 8.281 8.089 0.192 RESID 68 (F): N 114.873 114.873 117.656 -2.783 RESID 68 (F): HA 4.495 4.495 4.559 -0.064 RESID 68 (F): CA 60.691 60.691 60.777 -0.086 RESID 68 (F): CB 37.648 37.648 38.340 -0.692 RESID 68 (F): H 8.255 8.255 8.121 0.134 RESID 69 (L): N 117.763 117.763 120.698 -2.935 RESID 69 (L): HA 4.295 4.295 4.076 0.219 RESID 69 (L): CA 57.336 57.336 57.829 -0.493 RESID 69 (L): CB 43.128 43.128 41.994 1.134 RESID 69 (L): H 7.747 7.747 7.783 -0.036 RESID 70 (Q): N 115.040 115.040 117.179 -2.139 RESID 70 (Q): HA 4.312 4.312 4.148 0.164 RESID 70 (Q): CA 57.230 57.230 58.257 -1.027 RESID 70 (Q): CB 30.022 30.022 29.798 0.224 RESID 70 (Q): H 8.308 8.308 8.399 -0.091 RESID 71 (C): N 115.881 115.881 117.663 -1.782 RESID 71 (C): HA 4.958 4.958 4.862 0.096 RESID 71 (C): CA 55.401 55.401 56.294 -0.893 RESID 71 (C): CB 28.735 28.735 29.764 -1.029 RESID 71 (C): H 8.242 8.242 7.926 0.316 RESID 72 (P): HA 4.563 4.563 4.691 -0.128 RESID 72 (P): CA 64.009 64.009 63.523 0.486 RESID 72 (P): CB 31.411 31.411 32.146 -0.735 RESID 73 (G): N 106.975 106.975 107.229 -0.254 RESID 73 (G): CA 45.278 45.278 44.368 0.910 RESID 73 (G): H 8.657 8.657 8.408 0.249 RESID 74 (V): N 119.448 119.448 119.931 -0.483 RESID 74 (V): HA 3.980 3.980 4.070 -0.090 RESID 74 (V): CA 63.801 63.801 62.518 1.283 RESID 74 (V): CB 31.500 31.500 32.891 -1.391 RESID 74 (V): H 7.747 7.747 7.248 0.499 RESID 75 (E): N 129.063 129.063 125.637 3.426 RESID 75 (E): HA 4.467 4.467 4.450 0.017 RESID 75 (E): CA 58.030 58.030 57.980 0.049 RESID 75 (E): CB 31.612 31.612 31.542 0.070 RESID 75 (E): H 8.994 8.994 8.606 0.388 RESID 76 (S): N 110.068 110.068 110.645 -0.577 RESID 76 (S): HA 5.283 5.283 5.402 -0.119 RESID 76 (S): CA 57.395 57.395 57.666 -0.272 RESID 76 (S): CB 65.281 65.281 66.655 -1.374 RESID 76 (S): H 8.306 8.306 8.468 -0.162 RESID 77 (L): N 117.334 117.334 120.816 -3.482 RESID 77 (L): HA 5.401 5.401 5.006 0.395 RESID 77 (L): CA 53.581 53.581 54.031 -0.450 RESID 77 (L): CB 46.173 46.173 45.242 0.931 RESID 77 (L): H 9.250 9.250 8.894 0.356 RESID 78 (M): N 121.119 121.119 124.914 -3.795 RESID 78 (M): HA 5.367 5.367 5.070 0.297 RESID 78 (M): CA 53.966 53.966 53.961 0.005 RESID 78 (M): CB 36.374 36.374 34.953 1.421 RESID 78 (M): H 9.333 9.333 9.090 0.243 RESID 79 (I): N 127.512 127.512 127.615 -0.103 RESID 79 (I): HA 3.992 3.992 4.294 -0.302 RESID 79 (I): CA 61.626 61.626 58.674 2.952 RESID 79 (I): CB 38.387 38.387 36.232 2.155 RESID 79 (I): H 9.396 9.396 8.321 1.075 RESID 80 (G): N 117.437 117.437 113.281 4.156 RESID 80 (G): CA 43.610 43.610 43.016 0.594 RESID 80 (G): H 7.916 7.916 7.590 0.326 RESID 81 (D): N 118.860 118.860 118.802 0.058 RESID 81 (D): HA 4.673 4.673 4.511 0.162 RESID 81 (D): CA 55.034 55.034 58.193 -3.159 RESID 81 (D): CB 39.674 39.674 41.210 -1.536 RESID 81 (D): H 7.983 7.983 8.441 -0.458 RESID 82 (D): N 118.682 118.682 115.987 2.695 RESID 82 (D): HA 4.819 4.819 4.666 0.153 RESID 82 (D): CA 52.138 52.138 56.277 -4.139 RESID 82 (D): CB 40.994 40.994 41.630 -0.636 RESID 82 (D): H 9.164 9.164 8.530 0.634 RESID 83 (F): N 110.898 110.898 115.580 -4.682 RESID 83 (F): HA 5.850 5.850 4.910 0.940 RESID 83 (F): CA 54.965 54.965 55.837 -0.872 RESID 83 (F): CB 42.746 42.746 40.912 1.834 RESID 83 (F): H 6.887 6.887 7.555 -0.668 RESID 84 (L): N 121.119 121.119 119.820 1.299 RESID 84 (L): HA 5.233 5.233 5.026 0.207 RESID 84 (L): CA 52.966 52.966 53.539 -0.573 RESID 84 (L): CB 47.408 47.408 46.517 0.891 RESID 84 (L): H 9.118 9.118 8.603 0.515 RESID 85 (T): N 125.430 125.430 122.815 2.615 RESID 85 (T): HA 5.639 5.639 5.092 0.547 RESID 85 (T): CA 61.743 61.743 62.074 -0.331 RESID 85 (T): CB 69.835 69.835 70.187 -0.352 RESID 85 (T): H 9.780 9.780 9.014 0.766 RESID 86 (I): N 126.778 126.778 128.460 -1.682 RESID 86 (I): HA 4.711 4.711 4.372 0.339 RESID 86 (I): CA 57.705 57.705 59.709 -2.004 RESID 86 (I): CB 39.344 39.344 37.430 1.914 RESID 86 (I): H 9.151 9.151 8.960 0.191 RESID 87 (N): N 124.785 124.785 127.945 -3.160 RESID 87 (N): HA 6.026 6.026 5.460 0.566 RESID 87 (N): CA 52.032 52.032 51.999 0.033 RESID 87 (N): CB 39.679 39.679 39.588 0.091 RESID 87 (N): H 8.680 8.680 8.845 -0.165 RESID 88 (K): N 122.617 122.617 122.614 0.003 RESID 88 (K): HA 5.239 5.239 4.528 0.711 RESID 88 (K): CA 53.514 53.514 54.188 -0.674 RESID 88 (K): CB 36.255 36.255 33.888 2.367 RESID 88 (K): H 9.361 9.361 8.324 1.037 RESID 89 (D): N 121.211 121.211 120.218 0.993 RESID 89 (D): HA 4.461 4.461 4.553 -0.092 RESID 89 (D): CA 53.895 53.895 54.374 -0.479 RESID 89 (D): CB 42.744 42.744 42.706 0.038 RESID 89 (D): H 8.454 8.454 8.218 0.236 RESID 90 (R): N 124.551 124.551 126.282 -1.731 RESID 90 (R): HA 4.074 4.074 4.288 -0.214 RESID 90 (R): CA 58.109 58.109 58.337 -0.227 RESID 90 (R): CB 29.895 29.895 29.494 0.401 RESID 90 (R): H 8.475 8.475 8.754 -0.279 RESID 91 (M): N 115.821 115.821 117.300 -1.479 RESID 91 (M): HA 4.424 4.424 4.303 0.121 RESID 91 (M): CA 55.206 55.206 56.531 -1.325 RESID 91 (M): CB 31.307 31.307 33.066 -1.759 RESID 91 (M): H 8.725 8.725 7.811 0.914 RESID 92 (V): N 119.922 119.922 118.082 1.840 RESID 92 (V): HA 4.106 4.106 4.078 0.028 RESID 92 (V): CA 61.058 61.058 61.361 -0.303 RESID 92 (V): CB 33.144 33.144 33.150 -0.006 RESID 92 (V): H 7.348 7.348 7.331 0.017 RESID 93 (H): N 125.619 125.619 122.667 2.952 RESID 93 (H): HA 4.596 4.596 4.688 -0.092 RESID 93 (H): CA 55.394 55.394 54.962 0.432 RESID 93 (H): CB 31.658 31.658 33.230 -1.572 RESID 93 (H): H 8.851 8.851 8.415 0.436 RESID 94 (W): HA 5.000 5.000 4.435 0.565 RESID 94 (W): CA 60.000 60.000 58.969 1.031 RESID 94 (W): CB 30.000 30.000 29.589 0.411 RESID 95 (N): HA 4.697 4.697 4.509 0.188 RESID 95 (N): CA 56.027 56.027 55.652 0.375 RESID 95 (N): CB 37.151 37.151 38.449 -1.298 RESID 96 (S): N 113.047 113.047 113.277 -0.230 RESID 96 (S): HA 4.628 4.628 4.451 0.177 RESID 96 (S): CA 60.183 60.183 60.768 -0.585 RESID 96 (S): CB 63.901 63.901 64.460 -0.559 RESID 96 (S): H 8.064 8.064 7.670 0.394 RESID 97 (I): N 116.621 116.621 123.191 -6.570 RESID 97 (I): HA 4.642 4.642 4.067 0.575 RESID 97 (I): CA 62.778 62.778 63.891 -1.113 RESID 97 (I): CB 42.427 42.427 38.528 3.899 RESID 97 (I): H 7.705 7.705 7.617 0.088 RESID 98 (K): N 120.198 120.198 120.065 0.133 RESID 98 (K): HA 4.257 4.257 4.220 0.037 RESID 98 (K): CA 62.713 62.713 62.236 0.477 RESID 98 (K): CB 30.973 30.973 30.234 0.739 RESID 98 (K): H 9.132 9.132 8.445 0.687 RESID 99 (P): HA 4.284 4.284 4.276 0.008 RESID 99 (P): CA 66.334 66.334 66.059 0.275 RESID 99 (P): CB 30.401 30.401 30.988 -0.587 RESID 100 (E): N 117.097 117.097 118.506 -1.409 RESID 100 (E): HA 4.152 4.152 4.057 0.095 RESID 100 (E): CA 58.819 58.819 59.073 -0.254 RESID 100 (E): CB 29.416 29.416 28.660 0.756 RESID 100 (E): H 7.447 7.447 7.811 -0.364 RESID 101 (I): N 118.326 118.326 120.334 -2.008 RESID 101 (I): HA 3.364 3.364 3.461 -0.097 RESID 101 (I): CA 63.361 63.361 65.418 -2.057 RESID 101 (I): CB 35.849 35.849 37.481 -1.632 RESID 101 (I): H 7.896 7.896 7.459 0.437 RESID 102 (I): N 118.368 118.368 119.427 -1.059 RESID 102 (I): HA 3.408 3.408 3.394 0.014 RESID 102 (I): CA 66.246 66.246 65.799 0.448 RESID 102 (I): CB 37.240 37.240 37.415 -0.175 RESID 102 (I): H 8.243 8.243 8.159 0.084 RESID 103 (D): N 122.381 122.381 120.306 2.075 RESID 103 (D): HA 4.378 4.378 4.240 0.138 RESID 103 (D): CA 57.982 57.982 57.652 0.330 RESID 103 (D): CB 41.534 41.534 41.175 0.359 RESID 103 (D): H 7.900 7.900 7.712 0.188 RESID 104 (L): N 119.007 119.007 120.322 -1.315 RESID 104 (L): HA 3.998 3.998 3.927 0.071 RESID 104 (L): CA 57.739 57.739 57.680 0.059 RESID 104 (L): CB 42.142 42.142 41.929 0.213 RESID 104 (L): H 8.261 8.261 7.685 0.576 RESID 105 (L): N 120.443 120.443 118.728 1.715 RESID 105 (L): HA 3.987 3.987 4.068 -0.081 RESID 105 (L): CA 57.501 57.501 58.003 -0.502 RESID 105 (L): CB 42.087 42.087 41.346 0.741 RESID 105 (L): H 9.022 9.022 8.178 0.844 RESID 106 (T): N 114.821 114.821 114.749 0.072 RESID 106 (T): HA 3.698 3.698 3.994 -0.296 RESID 106 (T): CA 67.610 67.610 66.389 1.221 RESID 106 (T): CB 68.325 68.325 68.666 -0.341 RESID 106 (T): H 8.273 8.273 7.604 0.669 RESID 107 (K): N 120.049 120.049 120.470 -0.421 RESID 107 (K): HA 3.907 3.907 3.868 0.039 RESID 107 (K): CA 59.455 59.455 57.893 1.562 RESID 107 (K): CB 32.362 32.362 31.816 0.546 RESID 107 (K): H 7.691 7.691 7.470 0.221 RESID 108 (Q): N 118.375 118.375 119.622 -1.247 RESID 108 (Q): HA 4.018 4.018 4.119 -0.101 RESID 108 (Q): CA 57.983 57.983 58.989 -1.006 RESID 108 (Q): CB 27.655 27.655 28.549 -0.894 RESID 108 (Q): H 7.888 7.888 7.910 -0.022 RESID 109 (L): N 118.066 118.066 118.855 -0.789 RESID 109 (L): HA 4.182 4.182 4.408 -0.226 RESID 109 (L): CA 56.467 56.467 56.719 -0.253 RESID 109 (L): CB 41.810 41.810 42.078 -0.268 RESID 109 (L): H 8.269 8.269 7.546 0.723 RESID 110 (A): N 120.909 120.909 116.604 4.305 RESID 110 (A): HA 4.032 4.032 4.134 -0.102 RESID 110 (A): CA 54.240 54.240 53.198 1.042 RESID 110 (A): CB 18.667 18.667 18.249 0.418 RESID 110 (A): H 8.171 8.171 7.111 1.060 RESID 111 (Y): N 114.611 114.611 117.376 -2.765 RESID 111 (Y): HA 4.642 4.642 4.481 0.161 RESID 111 (Y): CA 57.927 57.927 58.308 -0.381 RESID 111 (Y): CB 38.472 38.472 38.300 0.172 RESID 111 (Y): H 7.763 7.763 7.671 0.092 RESID 112 (G): N 107.916 107.916 106.116 1.800 RESID 112 (G): CA 46.208 46.208 44.927 1.281 RESID 112 (G): H 7.941 7.941 7.667 0.274 RESID 113 (E): N 119.571 119.571 121.693 -2.122 RESID 113 (E): HA 4.390 4.390 4.602 -0.212 RESID 113 (E): CA 56.025 56.025 55.038 0.987 RESID 113 (E): CB 30.403 30.403 31.260 -0.857 RESID 113 (E): H 8.166 8.166 8.188 -0.022 RESID 114 (D): N 121.457 121.457 117.947 3.510 RESID 114 (D): HA 4.625 4.625 4.821 -0.196 RESID 114 (D): CA 55.075 55.075 53.490 1.585 RESID 114 (D): CB 40.997 40.997 42.979 -1.982 RESID 114 (D): H 8.560 8.560 8.384 0.176 RESID 115 (V): N 120.645 120.645 119.524 1.121 RESID 115 (V): HA 4.079 4.079 3.931 0.148 RESID 115 (V): CA 63.518 63.518 65.257 -1.739 RESID 115 (V): CB 31.833 31.833 32.478 -0.645 RESID 115 (V): H 8.659 8.659 7.900 0.759 RESID 116 (I): N 120.775 120.775 113.857 6.918 RESID 116 (I): HA 4.663 4.663 4.166 0.497 RESID 116 (I): CA 59.736 59.736 58.942 0.794 RESID 116 (I): CB 39.798 39.798 41.856 -2.058 RESID 116 (I): H 7.881 7.881 7.577 0.304 RESID 117 (S): N 121.192 121.192 120.887 0.305 RESID 117 (S): HA 4.641 4.641 4.372 0.269 RESID 117 (S): CA 57.846 57.846 58.217 -0.371 RESID 117 (S): CB 63.962 63.962 61.818 2.144 RESID 117 (S): H 8.767 8.767 8.381 0.386 RESID 118 (K): N 124.317 124.317 125.660 -1.343 RESID 118 (K): HA 4.356 4.356 4.259 0.097 RESID 118 (K): CA 56.537 56.537 55.645 0.892 RESID 118 (K): CB 33.050 33.050 31.268 1.782 RESID 118 (K): H 8.633 8.633 7.971 0.662 N HA C CA CB H RESID 11 (M): -3.515 -0.057 ----- -0.219 -1.009 -0.162 RESID 12 (N): -4.342 -0.141 ----- 0.047 -0.243 -0.010 RESID 13 (S): -2.370 -0.255 ----- 1.295 0.681 -0.484 RESID 14 (Q): 0.916 -0.072 ----- 1.074 0.653 0.656 RESID 15 (R): 0.378 0.077 ----- 0.035 0.575 0.153 RESID 16 (L): -1.548 0.035 ----- 0.146 -0.364 -0.323 RESID 17 (I): -0.053 -0.233 ----- -0.451 0.720 -0.190 RESID 18 (H): -1.176 0.113 ----- 0.179 -1.670 0.617 RESID 19 (I): 3.082 0.111 ----- -1.296 -1.744 0.068 RESID 20 (K): 0.262 0.099 ----- -0.813 0.789 0.592 RESID 21 (T): -7.180 0.128 ----- -0.251 0.935 -0.204 RESID 22 (L): -4.173 0.068 ----- 0.236 1.089 0.830 RESID 23 (T): -0.509 -0.045 ----- 0.041 -0.024 -0.430 RESID 24 (T): 0.147 0.293 ----- 1.551 -0.451 0.571 RESID 25 (P): ----- 0.162 ----- 0.371 -0.389 ----- RESID 26 (N): -3.271 0.136 ----- -1.259 0.075 -0.188 RESID 27 (E): 2.706 0.054 ----- 0.894 -0.487 0.578 RESID 28 (N): -3.252 0.512 ----- -2.150 -0.548 0.018 RESID 29 (A): 1.851 1.184 ----- -0.089 1.333 0.472 RESID 30 (L): 0.989 0.161 ----- -1.329 0.104 0.321 RESID 31 (K): -3.452 0.053 ----- -0.253 1.708 0.002 RESID 32 (F): -1.008 0.232 ----- -0.629 -0.248 0.799 RESID 33 (L): -3.518 0.120 ----- 1.526 -0.070 0.217 RESID 34 (S): -4.787 0.529 ----- -2.086 0.896 0.341 RESID 35 (T): -4.230 -0.038 ----- -0.005 0.937 0.181 RESID 36 (D): -2.154 0.052 ----- 2.635 -1.598 0.934 RESID 37 (G): -0.955 ----- ----- -0.016 ----- -0.379 RESID 38 (E): 1.161 -0.196 ----- 1.314 -1.667 0.324 RESID 39 (M): 1.165 -0.043 ----- -0.328 -2.147 0.011 RESID 40 (L): 0.463 0.032 ----- -0.079 0.018 -0.040 RESID 41 (Q): -1.695 0.162 ----- -1.336 4.206 0.829 RESID 42 (T): -0.549 -0.296 ----- 1.275 -0.594 0.419 RESID 43 (R): -2.040 0.046 ----- 1.335 -0.622 0.047 RESID 44 (G): -0.353 ----- ----- -0.199 ----- 1.040 RESID 45 (S): 1.544 -0.466 ----- 2.887 -1.508 -0.324 RESID 46 (K): 1.090 -0.237 ----- 0.583 -0.524 0.144 RESID 47 (S): 0.581 0.093 ----- 0.148 1.318 0.047 RESID 48 (I): -2.281 0.408 ----- -1.470 3.491 0.879 RESID 49 (V): -0.958 -0.048 ----- 0.114 0.587 0.222 RESID 50 (I): -2.690 0.156 ----- 1.160 1.852 0.198 RESID 51 (K): -0.188 -0.021 ----- -0.928 0.447 1.369 RESID 52 (N): -2.309 -0.959 ----- 0.108 -1.123 -0.963 RESID 53 (T): -3.824 0.051 ----- -3.193 0.413 -1.220 RESID 54 (D): 0.890 0.149 ----- -0.891 0.398 0.115 RESID 55 (E): 0.173 -0.023 ----- 0.272 0.050 0.118 RESID 56 (N): -2.231 0.080 ----- 0.215 -0.061 0.186 RESID 57 (L): 1.966 -0.009 ----- 0.763 0.684 0.082 RESID 58 (I): -0.662 -0.336 ----- 1.393 0.317 0.220 RESID 59 (N): -0.619 -0.118 ----- 0.279 -0.026 -0.213 RESID 60 (H): -2.605 0.187 ----- -0.486 -1.141 0.253 RESID 61 (S): 2.205 0.376 ----- -0.067 -0.784 0.178 RESID 62 (K): 4.249 -0.290 ----- 0.402 -0.679 0.268 RESID 63 (L): -0.429 0.147 ----- -0.340 0.259 0.426 RESID 64 (A): -1.681 -0.130 ----- -0.120 0.469 0.053 RESID 65 (Q): -2.378 -0.027 ----- -0.046 -0.017 0.770 RESID 66 (Q): -2.286 -0.097 ----- 0.624 1.132 0.239 RESID 67 (I): -1.095 -0.252 ----- 0.624 -0.711 0.192 RESID 68 (F): -2.783 -0.064 ----- -0.086 -0.692 0.134 RESID 69 (L): -2.935 0.219 ----- -0.493 1.134 -0.036 RESID 70 (Q): -2.139 0.164 ----- -1.027 0.224 -0.091 RESID 71 (C): -1.782 0.096 ----- -0.893 -1.029 0.316 RESID 72 (P): ----- -0.128 ----- 0.486 -0.735 ----- RESID 73 (G): -0.254 ----- ----- 0.910 ----- 0.249 RESID 74 (V): -0.483 -0.090 ----- 1.283 -1.391 0.499 RESID 75 (E): 3.426 0.017 ----- 0.049 0.070 0.388 RESID 76 (S): -0.577 -0.119 ----- -0.272 -1.374 -0.162 RESID 77 (L): -3.482 0.395 ----- -0.450 0.931 0.356 RESID 78 (M): -3.795 0.297 ----- 0.005 1.421 0.243 RESID 79 (I): -0.103 -0.302 ----- 2.952 2.155 1.075 RESID 80 (G): 4.156 ----- ----- 0.594 ----- 0.326 RESID 81 (D): 0.058 0.162 ----- -3.159 -1.536 -0.458 RESID 82 (D): 2.695 0.153 ----- -4.139 -0.636 0.634 RESID 83 (F): -4.682 0.940 ----- -0.872 1.834 -0.668 RESID 84 (L): 1.299 0.207 ----- -0.573 0.891 0.515 RESID 85 (T): 2.615 0.547 ----- -0.331 -0.352 0.766 RESID 86 (I): -1.682 0.339 ----- -2.004 1.914 0.191 RESID 87 (N): -3.160 0.566 ----- 0.033 0.091 -0.165 RESID 88 (K): 0.003 0.711 ----- -0.674 2.367 1.037 RESID 89 (D): 0.993 -0.092 ----- -0.479 0.038 0.236 RESID 90 (R): -1.731 -0.214 ----- -0.227 0.401 -0.279 RESID 91 (M): -1.479 0.121 ----- -1.325 -1.759 0.914 RESID 92 (V): 1.840 0.028 ----- -0.303 -0.006 0.017 RESID 93 (H): 2.952 -0.092 ----- 0.432 -1.572 0.436 RESID 94 (W): ----- 0.565 ----- 1.031 0.411 ----- RESID 95 (N): ----- 0.188 ----- 0.375 -1.298 ----- RESID 96 (S): -0.230 0.177 ----- -0.585 -0.559 0.394 RESID 97 (I): -6.570 0.575 ----- -1.113 3.899 0.088 RESID 98 (K): 0.133 0.037 ----- 0.477 0.739 0.687 RESID 99 (P): ----- 0.008 ----- 0.275 -0.587 ----- RESID 100 (E): -1.409 0.095 ----- -0.254 0.756 -0.364 RESID 101 (I): -2.008 -0.097 ----- -2.057 -1.632 0.437 RESID 102 (I): -1.059 0.014 ----- 0.448 -0.175 0.084 RESID 103 (D): 2.075 0.138 ----- 0.330 0.359 0.188 RESID 104 (L): -1.315 0.071 ----- 0.059 0.213 0.576 RESID 105 (L): 1.715 -0.081 ----- -0.502 0.741 0.844 RESID 106 (T): 0.072 -0.296 ----- 1.221 -0.341 0.669 RESID 107 (K): -0.421 0.039 ----- 1.562 0.546 0.221 RESID 108 (Q): -1.247 -0.101 ----- -1.006 -0.894 -0.022 RESID 109 (L): -0.789 -0.226 ----- -0.253 -0.268 0.723 RESID 110 (A): 4.305 -0.102 ----- 1.042 0.418 1.060 RESID 111 (Y): -2.765 0.161 ----- -0.381 0.172 0.092 RESID 112 (G): 1.800 ----- ----- 1.281 ----- 0.274 RESID 113 (E): -2.122 -0.212 ----- 0.987 -0.857 -0.022 RESID 114 (D): 3.510 -0.196 ----- 1.585 -1.982 0.176 RESID 115 (V): 1.121 0.148 ----- -1.739 -0.645 0.759 RESID 116 (I): 6.918 0.497 ----- 0.794 -2.058 0.304 RESID 117 (S): 0.305 0.269 ----- -0.371 2.144 0.386 RESID 118 (K): -1.343 0.097 ----- 0.892 1.782 0.662 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 103 Average Difference: 0.650 +/- 2.410 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 104 Average Difference: -0.068 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 108 Average Difference: 0.030 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 103 Average Difference: -0.087 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 103 Average Difference: -0.248 +/- 0.436 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.808 -0.128 RESID 11 (M): N 120.918 120.918 123.759 -2.841 RESID 11 (M): HA 4.435 4.435 4.851 -0.416 RESID 11 (M): CA 55.736 55.736 55.644 0.092 RESID 11 (M): CB 32.501 32.501 34.288 -1.787 RESID 11 (M): H 8.289 8.289 8.578 -0.289 RESID 12 (N): N 120.356 120.356 122.882 -2.526 RESID 12 (N): HA 4.758 4.758 5.223 -0.465 RESID 12 (N): CA 53.488 53.488 52.893 0.595 RESID 12 (N): CB 38.576 38.576 40.536 -1.960 RESID 12 (N): H 8.583 8.583 8.710 -0.127 RESID 13 (S): N 116.582 116.582 116.925 -0.343 RESID 13 (S): HA 4.378 4.378 4.633 -0.255 RESID 13 (S): CA 58.842 58.842 58.196 0.646 RESID 13 (S): CB 63.403 63.403 64.294 -0.891 RESID 13 (S): H 8.319 8.319 8.391 -0.072 RESID 14 (Q): N 121.369 121.369 123.494 -2.125 RESID 14 (Q): HA 4.318 4.318 4.507 -0.189 RESID 14 (Q): CA 56.099 56.099 55.840 0.259 RESID 14 (Q): CB 28.944 28.944 29.952 -1.008 RESID 14 (Q): H 8.365 8.365 8.515 -0.150 RESID 15 (R): N 121.565 121.565 122.683 -1.118 RESID 15 (R): HA 4.314 4.314 4.795 -0.481 RESID 15 (R): CA 55.888 55.888 55.591 0.297 RESID 15 (R): CB 30.427 30.427 31.159 -0.732 RESID 15 (R): H 8.084 8.084 8.526 -0.442 RESID 16 (L): N 123.810 123.810 118.927 4.883 RESID 16 (L): HA 4.343 4.343 4.597 -0.254 RESID 16 (L): CA 54.640 54.640 52.796 1.844 RESID 16 (L): CB 42.062 42.062 44.242 -2.180 RESID 16 (L): H 8.254 8.254 8.205 0.049 RESID 17 (I): N 122.996 122.996 120.348 2.648 RESID 17 (I): HA 4.154 4.154 3.960 0.194 RESID 17 (I): CA 60.214 60.214 60.360 -0.146 RESID 17 (I): CB 38.784 38.784 36.741 2.043 RESID 17 (I): H 8.006 8.006 8.192 -0.186 RESID 18 (H): N 126.123 126.123 127.697 -1.574 RESID 18 (H): HA 4.845 4.845 4.545 0.300 RESID 18 (H): CA 55.205 55.205 56.361 -1.156 RESID 18 (H): CB 30.197 30.197 29.867 0.330 RESID 18 (H): H 9.025 9.025 8.805 0.220 RESID 19 (I): N 124.783 124.783 125.347 -0.564 RESID 19 (I): HA 4.990 4.990 4.835 0.155 RESID 19 (I): CA 57.508 57.508 58.669 -1.161 RESID 19 (I): CB 38.350 38.350 38.762 -0.412 RESID 19 (I): H 8.485 8.485 8.586 -0.101 RESID 20 (K): N 128.184 128.184 128.690 -0.506 RESID 20 (K): HA 4.759 4.759 4.560 0.199 RESID 20 (K): CA 54.129 54.129 54.993 -0.864 RESID 20 (K): CB 35.641 35.641 34.498 1.143 RESID 20 (K): H 9.253 9.253 8.787 0.466 RESID 21 (T): N 114.649 114.649 122.362 -7.713 RESID 21 (T): HA 4.930 4.930 4.230 0.700 RESID 21 (T): CA 60.191 60.191 62.527 -2.336 RESID 21 (T): CB 69.966 69.966 68.476 1.490 RESID 21 (T): H 8.232 8.232 8.458 -0.226 RESID 22 (L): N 125.973 125.973 128.414 -2.441 RESID 22 (L): HA 4.679 4.679 4.681 -0.002 RESID 22 (L): CA 53.753 53.753 53.396 0.357 RESID 22 (L): CB 45.134 45.134 44.960 0.174 RESID 22 (L): H 9.156 9.156 8.625 0.531 RESID 23 (T): N 112.582 112.582 113.251 -0.669 RESID 23 (T): HA 4.281 4.281 4.339 -0.058 RESID 23 (T): CA 61.474 61.474 61.468 0.006 RESID 23 (T): CB 69.759 69.759 69.734 0.025 RESID 23 (T): H 7.912 7.912 8.251 -0.339 RESID 24 (T): N 112.952 112.952 115.727 -2.775 RESID 24 (T): HA 5.040 5.040 4.685 0.355 RESID 24 (T): CA 60.000 60.000 58.573 1.427 RESID 24 (T): CB 69.872 69.872 69.156 0.716 RESID 24 (T): H 8.793 8.793 8.455 0.338 RESID 25 (P): HA 4.445 4.445 4.468 -0.023 RESID 25 (P): CA 64.322 64.322 63.499 0.823 RESID 25 (P): CB 31.580 31.580 31.880 -0.300 RESID 26 (N): N 115.534 115.534 119.571 -4.037 RESID 26 (N): HA 4.935 4.935 4.949 -0.014 RESID 26 (N): CA 51.037 51.037 51.970 -0.933 RESID 26 (N): CB 39.722 39.722 40.730 -1.008 RESID 26 (N): H 7.774 7.774 7.783 -0.009 RESID 27 (E): N 127.099 127.099 121.814 5.285 RESID 27 (E): HA 4.410 4.410 4.158 0.252 RESID 27 (E): CA 58.958 58.958 58.980 -0.022 RESID 27 (E): CB 29.105 29.105 29.642 -0.537 RESID 27 (E): H 9.428 9.428 8.934 0.494 RESID 28 (N): N 115.176 115.176 116.619 -1.443 RESID 28 (N): HA 4.986 4.986 5.001 -0.015 RESID 28 (N): CA 53.784 53.784 52.408 1.376 RESID 28 (N): CB 38.545 38.545 38.176 0.368 RESID 28 (N): H 8.591 8.591 8.489 0.102 RESID 29 (A): N 123.317 123.317 122.352 0.965 RESID 29 (A): HA 6.376 6.376 5.783 0.593 RESID 29 (A): CA 51.310 51.310 51.095 0.215 RESID 29 (A): CB 22.158 22.158 22.476 -0.317 RESID 29 (A): H 8.210 8.210 7.511 0.699 RESID 30 (L): N 124.426 124.426 124.855 -0.429 RESID 30 (L): HA 4.508 4.508 4.392 0.116 RESID 30 (L): CA 53.660 53.660 54.074 -0.414 RESID 30 (L): CB 46.551 46.551 45.968 0.583 RESID 30 (L): H 8.550 8.550 8.168 0.382 RESID 31 (K): N 123.555 123.555 127.048 -3.493 RESID 31 (K): HA 5.139 5.139 4.728 0.411 RESID 31 (K): CA 55.083 55.083 55.394 -0.311 RESID 31 (K): CB 35.171 35.171 33.327 1.844 RESID 31 (K): H 8.169 8.169 8.223 -0.054 RESID 32 (F): N 124.529 124.529 126.052 -1.523 RESID 32 (F): HA 4.975 4.975 5.195 -0.220 RESID 32 (F): CA 56.474 56.474 56.852 -0.379 RESID 32 (F): CB 40.077 40.077 40.111 -0.034 RESID 32 (F): H 9.634 9.634 8.973 0.661 RESID 33 (L): N 122.712 122.712 125.982 -3.270 RESID 33 (L): HA 5.064 5.064 5.025 0.039 RESID 33 (L): CA 54.387 54.387 53.181 1.206 RESID 33 (L): CB 45.826 45.826 45.208 0.618 RESID 33 (L): H 9.174 9.174 8.962 0.212 RESID 34 (S): N 117.120 117.120 124.373 -7.253 RESID 34 (S): HA 5.116 5.116 4.796 0.320 RESID 34 (S): CA 56.626 56.626 59.635 -3.009 RESID 34 (S): CB 64.053 64.053 63.052 1.001 RESID 34 (S): H 8.979 8.979 8.791 0.188 RESID 35 (T): N 117.097 117.097 120.176 -3.079 RESID 35 (T): HA 4.460 4.460 4.289 0.171 RESID 35 (T): CA 62.944 62.944 64.102 -1.157 RESID 35 (T): CB 69.779 69.779 69.358 0.421 RESID 35 (T): H 8.646 8.646 8.580 0.066 RESID 36 (D): N 120.039 120.039 120.356 -0.317 RESID 36 (D): HA 4.855 4.855 4.613 0.242 RESID 36 (D): CA 54.741 54.741 55.040 -0.299 RESID 36 (D): CB 41.519 41.519 41.383 0.136 RESID 36 (D): H 8.711 8.711 8.117 0.594 RESID 37 (G): N 107.015 107.015 106.683 0.332 RESID 37 (G): CA 45.629 45.629 44.972 0.657 RESID 37 (G): H 8.020 8.020 8.137 -0.117 RESID 38 (E): N 120.021 120.021 124.208 -4.187 RESID 38 (E): HA 4.278 4.278 4.316 -0.038 RESID 38 (E): CA 57.143 57.143 56.336 0.807 RESID 38 (E): CB 29.317 29.317 28.991 0.325 RESID 38 (E): H 8.101 8.101 8.387 -0.286 RESID 39 (M): N 121.372 121.372 121.012 0.360 RESID 39 (M): HA 4.799 4.799 4.566 0.233 RESID 39 (M): CA 54.229 54.229 54.904 -0.675 RESID 39 (M): CB 33.392 33.392 34.264 -0.872 RESID 39 (M): H 8.571 8.571 8.274 0.297 RESID 40 (L): N 121.913 121.913 120.482 1.431 RESID 40 (L): HA 4.259 4.259 4.607 -0.348 RESID 40 (L): CA 57.144 57.144 56.813 0.331 RESID 40 (L): CB 42.426 42.426 42.472 -0.046 RESID 40 (L): H 8.572 8.572 8.377 0.195 RESID 41 (Q): N 114.647 114.647 114.346 0.301 RESID 41 (Q): HA 4.668 4.668 4.572 0.096 RESID 41 (Q): CA 54.397 54.397 54.419 -0.022 RESID 41 (Q): CB 35.290 35.290 31.021 4.269 RESID 41 (Q): H 8.420 8.420 7.504 0.916 RESID 42 (T): N 111.706 111.706 113.579 -1.873 RESID 42 (T): HA 4.038 4.038 4.243 -0.205 RESID 42 (T): CA 63.082 63.082 62.415 0.667 RESID 42 (T): CB 69.264 69.264 69.418 -0.154 RESID 42 (T): H 8.205 8.205 8.223 -0.018 RESID 43 (R): N 126.367 126.367 119.784 6.583 RESID 43 (R): HA 4.149 4.149 4.330 -0.181 RESID 43 (R): CA 57.433 57.433 55.495 1.938 RESID 43 (R): CB 28.927 28.927 31.803 -2.877 RESID 43 (R): H 8.885 8.885 8.074 0.811 RESID 44 (G): N 116.299 116.299 112.635 3.664 RESID 44 (G): CA 44.876 44.876 45.411 -0.535 RESID 44 (G): H 9.999 9.999 8.675 1.324 RESID 45 (S): N 117.374 117.374 116.620 0.754 RESID 45 (S): HA 4.316 4.316 4.472 -0.156 RESID 45 (S): CA 59.967 59.967 58.587 1.379 RESID 45 (S): CB 63.866 63.866 64.548 -0.682 RESID 45 (S): H 8.034 8.034 8.018 0.016 RESID 46 (K): N 124.024 124.024 123.544 0.480 RESID 46 (K): HA 4.257 4.257 4.385 -0.128 RESID 46 (K): CA 56.302 56.302 56.338 -0.036 RESID 46 (K): CB 32.677 32.677 32.790 -0.113 RESID 46 (K): H 8.560 8.560 8.262 0.298 RESID 47 (S): N 119.851 119.851 117.084 2.767 RESID 47 (S): HA 4.824 4.824 4.646 0.178 RESID 47 (S): CA 57.920 57.920 58.711 -0.791 RESID 47 (S): CB 63.770 63.770 62.709 1.061 RESID 47 (S): H 8.663 8.663 8.582 0.081 RESID 48 (I): N 124.054 124.054 127.407 -3.353 RESID 48 (I): HA 4.357 4.357 4.013 0.344 RESID 48 (I): CA 60.112 60.112 61.561 -1.449 RESID 48 (I): CB 41.097 41.097 37.494 3.603 RESID 48 (I): H 8.619 8.619 7.988 0.631 RESID 49 (V): N 128.260 128.260 129.091 -0.831 RESID 49 (V): HA 4.732 4.732 4.819 -0.087 RESID 49 (V): CA 62.012 62.012 61.825 0.187 RESID 49 (V): CB 32.611 32.611 32.068 0.543 RESID 49 (V): H 8.498 8.498 8.257 0.241 RESID 50 (I): N 127.715 127.715 130.240 -2.525 RESID 50 (I): HA 4.503 4.503 4.418 0.085 RESID 50 (I): CA 61.490 61.490 60.264 1.226 RESID 50 (I): CB 40.463 40.463 39.266 1.197 RESID 50 (I): H 9.236 9.236 8.889 0.347 RESID 51 (K): N 127.422 127.422 127.115 0.307 RESID 51 (K): HA 4.660 4.660 4.882 -0.222 RESID 51 (K): CA 55.550 55.550 55.742 -0.192 RESID 51 (K): CB 33.943 33.943 33.604 0.339 RESID 51 (K): H 9.673 9.673 8.044 1.629 RESID 52 (N): N 117.981 117.981 119.516 -1.535 RESID 52 (N): HA 2.748 2.748 3.384 -0.636 RESID 52 (N): CA 55.167 55.167 55.200 -0.033 RESID 52 (N): CB 36.383 36.383 37.797 -1.414 RESID 52 (N): H 8.119 8.119 8.626 -0.507 RESID 53 (T): N 105.425 105.425 110.015 -4.590 RESID 53 (T): HA 4.218 4.218 4.102 0.116 RESID 53 (T): CA 60.619 60.619 63.983 -3.364 RESID 53 (T): CB 69.221 69.221 68.798 0.423 RESID 53 (T): H 6.908 6.908 8.099 -1.191 RESID 54 (D): N 125.547 125.547 124.440 1.107 RESID 54 (D): HA 4.966 4.966 4.694 0.272 RESID 54 (D): CA 53.513 53.513 54.747 -1.234 RESID 54 (D): CB 39.956 39.956 39.715 0.241 RESID 54 (D): H 7.811 7.811 7.499 0.312 RESID 55 (E): N 123.946 123.946 124.005 -0.059 RESID 55 (E): HA 3.823 3.823 3.836 -0.013 RESID 55 (E): CA 60.124 60.124 60.095 0.029 RESID 55 (E): CB 29.932 29.932 29.924 0.008 RESID 55 (E): H 7.919 7.919 7.845 0.074 RESID 56 (N): N 115.295 115.295 118.080 -2.785 RESID 56 (N): HA 4.554 4.554 4.523 0.031 RESID 56 (N): CA 56.108 56.108 56.077 0.031 RESID 56 (N): CB 38.267 38.267 37.718 0.549 RESID 56 (N): H 8.728 8.728 8.678 0.050 RESID 57 (L): N 120.223 120.223 118.794 1.429 RESID 57 (L): HA 4.235 4.235 4.147 0.088 RESID 57 (L): CA 57.589 57.589 57.789 -0.200 RESID 57 (L): CB 42.912 42.912 41.862 1.050 RESID 57 (L): H 7.621 7.621 7.533 0.088 RESID 58 (I): N 120.489 120.489 118.757 1.732 RESID 58 (I): HA 3.536 3.536 3.811 -0.275 RESID 58 (I): CA 66.339 66.339 64.643 1.696 RESID 58 (I): CB 38.393 38.393 37.950 0.443 RESID 58 (I): H 8.461 8.461 7.211 1.250 RESID 59 (N): N 114.873 114.873 116.561 -1.688 RESID 59 (N): HA 4.478 4.478 4.350 0.128 RESID 59 (N): CA 54.955 54.955 55.806 -0.851 RESID 59 (N): CB 38.035 38.035 38.254 -0.219 RESID 59 (N): H 7.958 7.958 8.296 -0.338 RESID 60 (H): N 115.059 115.059 117.314 -2.255 RESID 60 (H): HA 4.768 4.768 4.601 0.167 RESID 60 (H): CA 56.337 56.337 58.188 -1.851 RESID 60 (H): CB 29.816 29.816 30.781 -0.965 RESID 60 (H): H 7.633 7.633 7.530 0.103 RESID 61 (S): N 115.447 115.447 116.451 -1.004 RESID 61 (S): HA 5.135 5.135 4.506 0.629 RESID 61 (S): CA 56.072 56.072 58.907 -2.835 RESID 61 (S): CB 63.806 63.806 62.696 1.110 RESID 61 (S): H 7.849 7.849 8.018 -0.169 RESID 62 (K): N 132.090 132.090 128.790 3.300 RESID 62 (K): HA 4.044 4.044 3.918 0.126 RESID 62 (K): CA 59.545 59.545 60.018 -0.473 RESID 62 (K): CB 31.539 31.539 32.543 -1.004 RESID 62 (K): H 9.021 9.021 8.014 1.007 RESID 63 (L): N 118.793 118.793 119.687 -0.894 RESID 63 (L): HA 4.126 4.126 4.078 0.048 RESID 63 (L): CA 57.650 57.650 57.374 0.276 RESID 63 (L): CB 41.779 41.779 41.400 0.379 RESID 63 (L): H 8.567 8.567 8.043 0.524 RESID 64 (A): N 118.752 118.752 120.648 -1.896 RESID 64 (A): HA 3.620 3.620 3.648 -0.028 RESID 64 (A): CA 55.057 55.057 55.092 -0.035 RESID 64 (A): CB 18.585 18.585 18.203 0.383 RESID 64 (A): H 7.645 7.645 8.383 -0.738 RESID 65 (Q): N 115.176 115.176 117.846 -2.670 RESID 65 (Q): HA 3.946 3.946 3.909 0.037 RESID 65 (Q): CA 59.257 59.257 59.324 -0.067 RESID 65 (Q): CB 28.600 28.600 28.504 0.096 RESID 65 (Q): H 8.539 8.539 7.907 0.632 RESID 66 (Q): N 115.801 115.801 118.468 -2.667 RESID 66 (Q): HA 4.066 4.066 4.064 0.002 RESID 66 (Q): CA 58.560 58.560 58.498 0.062 RESID 66 (Q): CB 29.497 29.497 28.407 1.090 RESID 66 (Q): H 8.125 8.125 7.621 0.504 RESID 67 (I): N 119.874 119.874 119.830 0.044 RESID 67 (I): HA 3.337 3.337 3.585 -0.248 RESID 67 (I): CA 66.043 66.043 65.263 0.780 RESID 67 (I): CB 36.918 36.918 37.660 -0.742 RESID 67 (I): H 8.281 8.281 7.950 0.331 RESID 68 (F): N 114.873 114.873 117.743 -2.870 RESID 68 (F): HA 4.495 4.495 4.548 -0.053 RESID 68 (F): CA 60.691 60.691 60.197 0.494 RESID 68 (F): CB 37.648 37.648 38.228 -0.581 RESID 68 (F): H 8.255 8.255 7.756 0.499 RESID 69 (L): N 117.763 117.763 120.525 -2.762 RESID 69 (L): HA 4.295 4.295 4.016 0.279 RESID 69 (L): CA 57.336 57.336 57.865 -0.529 RESID 69 (L): CB 43.128 43.128 41.985 1.143 RESID 69 (L): H 7.747 7.747 7.918 -0.171 RESID 70 (Q): N 115.040 115.040 116.841 -1.801 RESID 70 (Q): HA 4.312 4.312 4.192 0.120 RESID 70 (Q): CA 57.230 57.230 57.800 -0.570 RESID 70 (Q): CB 30.022 30.022 30.092 -0.070 RESID 70 (Q): H 8.308 8.308 8.064 0.244 RESID 71 (C): N 115.881 115.881 118.084 -2.203 RESID 71 (C): HA 4.958 4.958 4.869 0.089 RESID 71 (C): CA 55.401 55.401 56.227 -0.826 RESID 71 (C): CB 28.735 28.735 29.757 -1.022 RESID 71 (C): H 8.242 8.242 7.910 0.332 RESID 72 (P): HA 4.563 4.563 4.679 -0.116 RESID 72 (P): CA 64.009 64.009 63.488 0.521 RESID 72 (P): CB 31.411 31.411 32.286 -0.875 RESID 73 (G): N 106.975 106.975 107.178 -0.203 RESID 73 (G): CA 45.278 45.278 44.479 0.799 RESID 73 (G): H 8.657 8.657 8.425 0.232 RESID 74 (V): N 119.448 119.448 120.734 -1.286 RESID 74 (V): HA 3.980 3.980 4.022 -0.042 RESID 74 (V): CA 63.801 63.801 63.405 0.396 RESID 74 (V): CB 31.500 31.500 32.102 -0.602 RESID 74 (V): H 7.747 7.747 7.241 0.506 RESID 75 (E): N 129.063 129.063 126.590 2.473 RESID 75 (E): HA 4.467 4.467 4.300 0.167 RESID 75 (E): CA 58.030 58.030 58.237 -0.207 RESID 75 (E): CB 31.612 31.612 30.927 0.685 RESID 75 (E): H 8.994 8.994 8.567 0.427 RESID 76 (S): N 110.068 110.068 110.282 -0.214 RESID 76 (S): HA 5.283 5.283 5.481 -0.198 RESID 76 (S): CA 57.395 57.395 57.262 0.133 RESID 76 (S): CB 65.281 65.281 66.921 -1.640 RESID 76 (S): H 8.306 8.306 8.140 0.166 RESID 77 (L): N 117.334 117.334 120.721 -3.387 RESID 77 (L): HA 5.401 5.401 4.772 0.629 RESID 77 (L): CA 53.581 53.581 54.036 -0.455 RESID 77 (L): CB 46.173 46.173 45.369 0.804 RESID 77 (L): H 9.250 9.250 8.824 0.426 RESID 78 (M): N 121.119 121.119 125.321 -4.202 RESID 78 (M): HA 5.367 5.367 4.976 0.391 RESID 78 (M): CA 53.966 53.966 54.156 -0.190 RESID 78 (M): CB 36.374 36.374 33.777 2.597 RESID 78 (M): H 9.333 9.333 8.849 0.484 RESID 79 (I): N 127.512 127.512 126.960 0.552 RESID 79 (I): HA 3.992 3.992 4.172 -0.180 RESID 79 (I): CA 61.626 61.626 59.552 2.074 RESID 79 (I): CB 38.387 38.387 36.745 1.642 RESID 79 (I): H 9.396 9.396 8.312 1.084 RESID 80 (G): N 117.437 117.437 113.465 3.972 RESID 80 (G): CA 43.610 43.610 42.808 0.802 RESID 80 (G): H 7.916 7.916 7.713 0.203 RESID 81 (D): N 118.860 118.860 116.382 2.478 RESID 81 (D): HA 4.673 4.673 4.514 0.159 RESID 81 (D): CA 55.034 55.034 56.544 -1.510 RESID 81 (D): CB 39.674 39.674 41.368 -1.694 RESID 81 (D): H 7.983 7.983 8.318 -0.335 RESID 82 (D): N 118.682 118.682 113.977 4.705 RESID 82 (D): HA 4.819 4.819 4.703 0.116 RESID 82 (D): CA 52.138 52.138 53.666 -1.528 RESID 82 (D): CB 40.994 40.994 40.665 0.329 RESID 82 (D): H 9.164 9.164 8.780 0.384 RESID 83 (F): N 110.898 110.898 114.701 -3.803 RESID 83 (F): HA 5.850 5.850 5.675 0.175 RESID 83 (F): CA 54.965 54.965 55.691 -0.726 RESID 83 (F): CB 42.746 42.746 41.935 0.811 RESID 83 (F): H 6.887 6.887 7.317 -0.430 RESID 84 (L): N 121.119 121.119 122.238 -1.119 RESID 84 (L): HA 5.233 5.233 4.931 0.302 RESID 84 (L): CA 52.966 52.966 54.307 -1.341 RESID 84 (L): CB 47.408 47.408 45.323 2.085 RESID 84 (L): H 9.118 9.118 8.688 0.430 RESID 85 (T): N 125.430 125.430 125.386 0.044 RESID 85 (T): HA 5.639 5.639 4.962 0.677 RESID 85 (T): CA 61.743 61.743 62.282 -0.539 RESID 85 (T): CB 69.835 69.835 68.840 0.995 RESID 85 (T): H 9.780 9.780 8.816 0.964 RESID 86 (I): N 126.778 126.778 128.423 -1.645 RESID 86 (I): HA 4.711 4.711 4.293 0.418 RESID 86 (I): CA 57.705 57.705 60.138 -2.433 RESID 86 (I): CB 39.344 39.344 38.446 0.899 RESID 86 (I): H 9.151 9.151 8.698 0.453 RESID 87 (N): N 124.785 124.785 124.291 0.494 RESID 87 (N): HA 6.026 6.026 5.968 0.058 RESID 87 (N): CA 52.032 52.032 52.043 -0.011 RESID 87 (N): CB 39.679 39.679 41.755 -2.076 RESID 87 (N): H 8.680 8.680 8.741 -0.061 RESID 88 (K): N 122.617 122.617 122.594 0.023 RESID 88 (K): HA 5.239 5.239 4.796 0.443 RESID 88 (K): CA 53.514 53.514 53.998 -0.484 RESID 88 (K): CB 36.255 36.255 34.594 1.661 RESID 88 (K): H 9.361 9.361 7.899 1.462 RESID 89 (D): N 121.211 121.211 120.589 0.622 RESID 89 (D): HA 4.461 4.461 4.579 -0.118 RESID 89 (D): CA 53.895 53.895 54.256 -0.361 RESID 89 (D): CB 42.744 42.744 43.024 -0.280 RESID 89 (D): H 8.454 8.454 8.489 -0.035 RESID 90 (R): N 124.551 124.551 125.299 -0.748 RESID 90 (R): HA 4.074 4.074 4.218 -0.144 RESID 90 (R): CA 58.109 58.109 58.104 0.005 RESID 90 (R): CB 29.895 29.895 29.904 -0.009 RESID 90 (R): H 8.475 8.475 8.730 -0.255 RESID 91 (M): N 115.821 115.821 116.473 -0.652 RESID 91 (M): HA 4.424 4.424 4.421 0.003 RESID 91 (M): CA 55.206 55.206 57.189 -1.983 RESID 91 (M): CB 31.307 31.307 33.399 -2.092 RESID 91 (M): H 8.725 8.725 7.897 0.828 RESID 92 (V): N 119.922 119.922 120.382 -0.460 RESID 92 (V): HA 4.106 4.106 4.110 -0.004 RESID 92 (V): CA 61.058 61.058 61.273 -0.215 RESID 92 (V): CB 33.144 33.144 33.352 -0.208 RESID 92 (V): H 7.348 7.348 7.435 -0.087 RESID 93 (H): N 125.619 125.619 123.929 1.690 RESID 93 (H): HA 4.596 4.596 4.710 -0.114 RESID 93 (H): CA 55.394 55.394 55.336 0.058 RESID 93 (H): CB 31.658 31.658 31.921 -0.263 RESID 93 (H): H 8.851 8.851 8.715 0.136 RESID 94 (W): HA 5.000 5.000 4.355 0.645 RESID 94 (W): CA 60.000 60.000 60.311 -0.311 RESID 94 (W): CB 30.000 30.000 29.711 0.289 RESID 95 (N): HA 4.697 4.697 4.602 0.095 RESID 95 (N): CA 56.027 56.027 55.520 0.506 RESID 95 (N): CB 37.151 37.151 38.498 -1.347 RESID 96 (S): N 113.047 113.047 115.699 -2.652 RESID 96 (S): HA 4.628 4.628 4.293 0.335 RESID 96 (S): CA 60.183 60.183 61.101 -0.918 RESID 96 (S): CB 63.901 63.901 63.692 0.209 RESID 96 (S): H 8.064 8.064 7.721 0.343 RESID 97 (I): N 116.621 116.621 121.156 -4.535 RESID 97 (I): HA 4.642 4.642 4.067 0.575 RESID 97 (I): CA 62.778 62.778 63.251 -0.473 RESID 97 (I): CB 42.427 42.427 38.318 4.109 RESID 97 (I): H 7.705 7.705 7.624 0.081 RESID 98 (K): N 120.198 120.198 121.710 -1.512 RESID 98 (K): HA 4.257 4.257 4.321 -0.064 RESID 98 (K): CA 62.713 62.713 62.065 0.648 RESID 98 (K): CB 30.973 30.973 31.028 -0.055 RESID 98 (K): H 9.132 9.132 8.707 0.425 RESID 99 (P): HA 4.284 4.284 4.375 -0.091 RESID 99 (P): CA 66.334 66.334 65.593 0.741 RESID 99 (P): CB 30.401 30.401 31.027 -0.626 RESID 100 (E): N 117.097 117.097 119.026 -1.929 RESID 100 (E): HA 4.152 4.152 4.090 0.062 RESID 100 (E): CA 58.819 58.819 58.783 0.036 RESID 100 (E): CB 29.416 29.416 28.633 0.783 RESID 100 (E): H 7.447 7.447 7.627 -0.180 RESID 101 (I): N 118.326 118.326 120.872 -2.546 RESID 101 (I): HA 3.364 3.364 3.409 -0.045 RESID 101 (I): CA 63.361 63.361 65.594 -2.233 RESID 101 (I): CB 35.849 35.849 37.338 -1.489 RESID 101 (I): H 7.896 7.896 7.871 0.025 RESID 102 (I): N 118.368 118.368 119.534 -1.166 RESID 102 (I): HA 3.408 3.408 3.434 -0.026 RESID 102 (I): CA 66.246 66.246 65.567 0.679 RESID 102 (I): CB 37.240 37.240 37.470 -0.230 RESID 102 (I): H 8.243 8.243 7.799 0.444 RESID 103 (D): N 122.381 122.381 119.943 2.438 RESID 103 (D): HA 4.378 4.378 4.332 0.046 RESID 103 (D): CA 57.982 57.982 57.596 0.386 RESID 103 (D): CB 41.534 41.534 40.952 0.582 RESID 103 (D): H 7.900 7.900 7.723 0.177 RESID 104 (L): N 119.007 119.007 119.847 -0.840 RESID 104 (L): HA 3.998 3.998 3.938 0.060 RESID 104 (L): CA 57.739 57.739 57.837 -0.097 RESID 104 (L): CB 42.142 42.142 41.831 0.311 RESID 104 (L): H 8.261 8.261 7.883 0.378 RESID 105 (L): N 120.443 120.443 118.578 1.865 RESID 105 (L): HA 3.987 3.987 4.066 -0.079 RESID 105 (L): CA 57.501 57.501 58.293 -0.792 RESID 105 (L): CB 42.087 42.087 40.926 1.161 RESID 105 (L): H 9.022 9.022 8.386 0.636 RESID 106 (T): N 114.821 114.821 115.289 -0.468 RESID 106 (T): HA 3.698 3.698 3.997 -0.299 RESID 106 (T): CA 67.610 67.610 66.408 1.202 RESID 106 (T): CB 68.325 68.325 68.368 -0.044 RESID 106 (T): H 8.273 8.273 7.238 1.035 RESID 107 (K): N 120.049 120.049 121.083 -1.034 RESID 107 (K): HA 3.907 3.907 3.590 0.317 RESID 107 (K): CA 59.455 59.455 58.590 0.865 RESID 107 (K): CB 32.362 32.362 31.700 0.662 RESID 107 (K): H 7.691 7.691 7.632 0.059 RESID 108 (Q): N 118.375 118.375 118.697 -0.322 RESID 108 (Q): HA 4.018 4.018 4.070 -0.052 RESID 108 (Q): CA 57.983 57.983 58.805 -0.822 RESID 108 (Q): CB 27.655 27.655 28.771 -1.116 RESID 108 (Q): H 7.888 7.888 7.896 -0.008 RESID 109 (L): N 118.066 118.066 115.774 2.292 RESID 109 (L): HA 4.182 4.182 4.181 0.001 RESID 109 (L): CA 56.467 56.467 55.400 1.067 RESID 109 (L): CB 41.810 41.810 41.486 0.324 RESID 109 (L): H 8.269 8.269 7.680 0.589 RESID 110 (A): N 120.909 120.909 121.107 -0.198 RESID 110 (A): HA 4.032 4.032 4.198 -0.166 RESID 110 (A): CA 54.240 54.240 54.068 0.172 RESID 110 (A): CB 18.667 18.667 19.234 -0.567 RESID 110 (A): H 8.171 8.171 7.427 0.744 RESID 111 (Y): N 114.611 114.611 117.525 -2.914 RESID 111 (Y): HA 4.642 4.642 4.674 -0.032 RESID 111 (Y): CA 57.927 57.927 58.035 -0.108 RESID 111 (Y): CB 38.472 38.472 39.489 -1.017 RESID 111 (Y): H 7.763 7.763 7.566 0.197 RESID 112 (G): N 107.916 107.916 106.405 1.511 RESID 112 (G): CA 46.208 46.208 45.065 1.143 RESID 112 (G): H 7.941 7.941 7.871 0.070 RESID 113 (E): N 119.571 119.571 122.658 -3.087 RESID 113 (E): HA 4.390 4.390 4.129 0.261 RESID 113 (E): CA 56.025 56.025 58.181 -2.156 RESID 113 (E): CB 30.403 30.403 29.854 0.549 RESID 113 (E): H 8.166 8.166 8.578 -0.412 RESID 114 (D): N 121.457 121.457 118.288 3.169 RESID 114 (D): HA 4.625 4.625 4.831 -0.206 RESID 114 (D): CA 55.075 55.075 54.576 0.499 RESID 114 (D): CB 40.997 40.997 41.307 -0.310 RESID 114 (D): H 8.560 8.560 7.687 0.873 RESID 115 (V): N 120.645 120.645 126.725 -6.080 RESID 115 (V): HA 4.079 4.079 3.623 0.456 RESID 115 (V): CA 63.518 63.518 65.857 -2.339 RESID 115 (V): CB 31.833 31.833 32.121 -0.288 RESID 115 (V): H 8.659 8.659 8.308 0.351 RESID 116 (I): N 120.775 120.775 116.947 3.828 RESID 116 (I): HA 4.663 4.663 4.054 0.609 RESID 116 (I): CA 59.736 59.736 63.378 -3.642 RESID 116 (I): CB 39.798 39.798 38.681 1.117 RESID 116 (I): H 7.881 7.881 7.752 0.129 RESID 117 (S): N 121.192 121.192 116.081 5.111 RESID 117 (S): HA 4.641 4.641 4.474 0.167 RESID 117 (S): CA 57.846 57.846 59.527 -1.681 RESID 117 (S): CB 63.962 63.962 64.018 -0.056 RESID 117 (S): H 8.767 8.767 8.288 0.479 RESID 118 (K): N 124.317 124.317 118.979 5.338 RESID 118 (K): HA 4.356 4.356 4.548 -0.192 RESID 118 (K): CA 56.537 56.537 55.242 1.294 RESID 118 (K): CB 33.050 33.050 32.219 0.831 RESID 118 (K): H 8.633 8.633 8.261 0.372 N HA C CA CB H RESID 11 (M): -2.841 -0.416 ----- 0.092 -1.787 -0.289 RESID 12 (N): -2.526 -0.465 ----- 0.595 -1.960 -0.127 RESID 13 (S): -0.343 -0.255 ----- 0.646 -0.891 -0.072 RESID 14 (Q): -2.125 -0.189 ----- 0.259 -1.008 -0.150 RESID 15 (R): -1.118 -0.481 ----- 0.297 -0.732 -0.442 RESID 16 (L): 4.883 -0.254 ----- 1.844 -2.180 0.049 RESID 17 (I): 2.648 0.194 ----- -0.146 2.043 -0.186 RESID 18 (H): -1.574 0.300 ----- -1.156 0.330 0.220 RESID 19 (I): -0.564 0.155 ----- -1.161 -0.412 -0.101 RESID 20 (K): -0.506 0.199 ----- -0.864 1.143 0.466 RESID 21 (T): -7.713 0.700 ----- -2.336 1.490 -0.226 RESID 22 (L): -2.441 -0.002 ----- 0.357 0.174 0.531 RESID 23 (T): -0.669 -0.058 ----- 0.006 0.025 -0.339 RESID 24 (T): -2.775 0.355 ----- 1.427 0.716 0.338 RESID 25 (P): ----- -0.023 ----- 0.823 -0.300 ----- RESID 26 (N): -4.037 -0.014 ----- -0.933 -1.008 -0.009 RESID 27 (E): 5.285 0.252 ----- -0.022 -0.537 0.494 RESID 28 (N): -1.443 -0.015 ----- 1.376 0.368 0.102 RESID 29 (A): 0.965 0.593 ----- 0.215 -0.317 0.699 RESID 30 (L): -0.429 0.116 ----- -0.414 0.583 0.382 RESID 31 (K): -3.493 0.411 ----- -0.311 1.844 -0.054 RESID 32 (F): -1.523 -0.220 ----- -0.379 -0.034 0.661 RESID 33 (L): -3.270 0.039 ----- 1.206 0.618 0.212 RESID 34 (S): -7.253 0.320 ----- -3.009 1.001 0.188 RESID 35 (T): -3.079 0.171 ----- -1.157 0.421 0.066 RESID 36 (D): -0.317 0.242 ----- -0.299 0.136 0.594 RESID 37 (G): 0.332 ----- ----- 0.657 ----- -0.117 RESID 38 (E): -4.187 -0.038 ----- 0.807 0.325 -0.286 RESID 39 (M): 0.360 0.233 ----- -0.675 -0.872 0.297 RESID 40 (L): 1.431 -0.348 ----- 0.331 -0.046 0.195 RESID 41 (Q): 0.301 0.096 ----- -0.022 4.269 0.916 RESID 42 (T): -1.873 -0.205 ----- 0.667 -0.154 -0.018 RESID 43 (R): 6.583 -0.181 ----- 1.938 -2.877 0.811 RESID 44 (G): 3.664 ----- ----- -0.535 ----- 1.324 RESID 45 (S): 0.754 -0.156 ----- 1.379 -0.682 0.016 RESID 46 (K): 0.480 -0.128 ----- -0.036 -0.113 0.298 RESID 47 (S): 2.767 0.178 ----- -0.791 1.061 0.081 RESID 48 (I): -3.353 0.344 ----- -1.449 3.603 0.631 RESID 49 (V): -0.831 -0.087 ----- 0.187 0.543 0.241 RESID 50 (I): -2.525 0.085 ----- 1.226 1.197 0.347 RESID 51 (K): 0.307 -0.222 ----- -0.192 0.339 1.629 RESID 52 (N): -1.535 -0.636 ----- -0.033 -1.414 -0.507 RESID 53 (T): -4.590 0.116 ----- -3.364 0.423 -1.191 RESID 54 (D): 1.107 0.272 ----- -1.234 0.241 0.312 RESID 55 (E): -0.059 -0.013 ----- 0.029 0.008 0.074 RESID 56 (N): -2.785 0.031 ----- 0.031 0.549 0.050 RESID 57 (L): 1.429 0.088 ----- -0.200 1.050 0.088 RESID 58 (I): 1.732 -0.275 ----- 1.696 0.443 1.250 RESID 59 (N): -1.688 0.128 ----- -0.851 -0.219 -0.338 RESID 60 (H): -2.255 0.167 ----- -1.851 -0.965 0.103 RESID 61 (S): -1.004 0.629 ----- -2.835 1.110 -0.169 RESID 62 (K): 3.300 0.126 ----- -0.473 -1.004 1.007 RESID 63 (L): -0.894 0.048 ----- 0.276 0.379 0.524 RESID 64 (A): -1.896 -0.028 ----- -0.035 0.383 -0.738 RESID 65 (Q): -2.670 0.037 ----- -0.067 0.096 0.632 RESID 66 (Q): -2.667 0.002 ----- 0.062 1.090 0.504 RESID 67 (I): 0.044 -0.248 ----- 0.780 -0.742 0.331 RESID 68 (F): -2.870 -0.053 ----- 0.494 -0.581 0.499 RESID 69 (L): -2.762 0.279 ----- -0.529 1.143 -0.171 RESID 70 (Q): -1.801 0.120 ----- -0.570 -0.070 0.244 RESID 71 (C): -2.203 0.089 ----- -0.826 -1.022 0.332 RESID 72 (P): ----- -0.116 ----- 0.521 -0.875 ----- RESID 73 (G): -0.203 ----- ----- 0.799 ----- 0.232 RESID 74 (V): -1.286 -0.042 ----- 0.396 -0.602 0.506 RESID 75 (E): 2.473 0.167 ----- -0.207 0.685 0.427 RESID 76 (S): -0.214 -0.198 ----- 0.133 -1.640 0.166 RESID 77 (L): -3.387 0.629 ----- -0.455 0.804 0.426 RESID 78 (M): -4.202 0.391 ----- -0.190 2.597 0.484 RESID 79 (I): 0.552 -0.180 ----- 2.074 1.642 1.084 RESID 80 (G): 3.972 ----- ----- 0.802 ----- 0.203 RESID 81 (D): 2.478 0.159 ----- -1.510 -1.694 -0.335 RESID 82 (D): 4.705 0.116 ----- -1.528 0.329 0.384 RESID 83 (F): -3.803 0.175 ----- -0.726 0.811 -0.430 RESID 84 (L): -1.119 0.302 ----- -1.341 2.085 0.430 RESID 85 (T): 0.044 0.677 ----- -0.539 0.995 0.964 RESID 86 (I): -1.645 0.418 ----- -2.433 0.899 0.453 RESID 87 (N): 0.494 0.058 ----- -0.011 -2.076 -0.061 RESID 88 (K): 0.023 0.443 ----- -0.484 1.661 1.462 RESID 89 (D): 0.622 -0.118 ----- -0.361 -0.280 -0.035 RESID 90 (R): -0.748 -0.144 ----- 0.005 -0.009 -0.255 RESID 91 (M): -0.652 0.003 ----- -1.983 -2.092 0.828 RESID 92 (V): -0.460 -0.004 ----- -0.215 -0.208 -0.087 RESID 93 (H): 1.690 -0.114 ----- 0.058 -0.263 0.136 RESID 94 (W): ----- 0.645 ----- -0.311 0.289 ----- RESID 95 (N): ----- 0.095 ----- 0.506 -1.347 ----- RESID 96 (S): -2.652 0.335 ----- -0.918 0.209 0.343 RESID 97 (I): -4.535 0.575 ----- -0.473 4.109 0.081 RESID 98 (K): -1.512 -0.064 ----- 0.648 -0.055 0.425 RESID 99 (P): ----- -0.091 ----- 0.741 -0.626 ----- RESID 100 (E): -1.929 0.062 ----- 0.036 0.783 -0.180 RESID 101 (I): -2.546 -0.045 ----- -2.233 -1.489 0.025 RESID 102 (I): -1.166 -0.026 ----- 0.679 -0.230 0.444 RESID 103 (D): 2.438 0.046 ----- 0.386 0.582 0.177 RESID 104 (L): -0.840 0.060 ----- -0.097 0.311 0.378 RESID 105 (L): 1.865 -0.079 ----- -0.792 1.161 0.636 RESID 106 (T): -0.468 -0.299 ----- 1.202 -0.044 1.035 RESID 107 (K): -1.034 0.317 ----- 0.865 0.662 0.059 RESID 108 (Q): -0.322 -0.052 ----- -0.822 -1.116 -0.008 RESID 109 (L): 2.292 0.001 ----- 1.067 0.324 0.589 RESID 110 (A): -0.198 -0.166 ----- 0.172 -0.567 0.744 RESID 111 (Y): -2.914 -0.032 ----- -0.108 -1.017 0.197 RESID 112 (G): 1.511 ----- ----- 1.143 ----- 0.070 RESID 113 (E): -3.087 0.261 ----- -2.156 0.549 -0.412 RESID 114 (D): 3.169 -0.206 ----- 0.499 -0.310 0.873 RESID 115 (V): -6.080 0.456 ----- -2.339 -0.288 0.351 RESID 116 (I): 3.828 0.609 ----- -3.642 1.117 0.129 RESID 117 (S): 5.111 0.167 ----- -1.681 -0.056 0.479 RESID 118 (K): 5.338 -0.192 ----- 1.294 0.831 0.372 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 103 Average Difference: 0.587 +/- 2.681 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 104 Average Difference: -0.067 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 108 Average Difference: 0.209 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 103 Average Difference: -0.134 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 103 Average Difference: -0.252 +/- 0.455 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.510 0.170 RESID 11 (M): N 120.918 120.918 126.358 -5.440 RESID 11 (M): HA 4.435 4.435 4.255 0.180 RESID 11 (M): CA 55.736 55.736 54.691 1.045 RESID 11 (M): CB 32.501 32.501 31.908 0.593 RESID 11 (M): H 8.289 8.289 8.109 0.180 RESID 12 (N): N 120.356 120.356 122.615 -2.259 RESID 12 (N): HA 4.758 4.758 4.480 0.278 RESID 12 (N): CA 53.488 53.488 52.707 0.781 RESID 12 (N): CB 38.576 38.576 39.185 -0.609 RESID 12 (N): H 8.583 8.583 8.308 0.275 RESID 13 (S): N 116.582 116.582 116.232 0.350 RESID 13 (S): HA 4.378 4.378 4.393 -0.015 RESID 13 (S): CA 58.842 58.842 57.107 1.735 RESID 13 (S): CB 63.403 63.403 63.000 0.403 RESID 13 (S): H 8.319 8.319 8.475 -0.156 RESID 14 (Q): N 121.369 121.369 126.503 -5.134 RESID 14 (Q): HA 4.318 4.318 4.207 0.111 RESID 14 (Q): CA 56.099 56.099 56.233 -0.134 RESID 14 (Q): CB 28.944 28.944 28.666 0.278 RESID 14 (Q): H 8.365 8.365 8.744 -0.379 RESID 15 (R): N 121.565 121.565 126.547 -4.982 RESID 15 (R): HA 4.314 4.314 4.618 -0.304 RESID 15 (R): CA 55.888 55.888 56.149 -0.261 RESID 15 (R): CB 30.427 30.427 30.936 -0.510 RESID 15 (R): H 8.084 8.084 8.349 -0.265 RESID 16 (L): N 123.810 123.810 118.713 5.097 RESID 16 (L): HA 4.343 4.343 4.891 -0.548 RESID 16 (L): CA 54.640 54.640 53.724 0.916 RESID 16 (L): CB 42.062 42.062 45.153 -3.091 RESID 16 (L): H 8.254 8.254 8.097 0.157 RESID 17 (I): N 122.996 122.996 121.557 1.439 RESID 17 (I): HA 4.154 4.154 4.120 0.034 RESID 17 (I): CA 60.214 60.214 60.731 -0.517 RESID 17 (I): CB 38.784 38.784 37.556 1.228 RESID 17 (I): H 8.006 8.006 8.308 -0.302 RESID 18 (H): N 126.123 126.123 128.406 -2.283 RESID 18 (H): HA 4.845 4.845 4.498 0.347 RESID 18 (H): CA 55.205 55.205 56.746 -1.541 RESID 18 (H): CB 30.197 30.197 30.352 -0.155 RESID 18 (H): H 9.025 9.025 8.350 0.675 RESID 19 (I): N 124.783 124.783 126.811 -2.028 RESID 19 (I): HA 4.990 4.990 4.671 0.319 RESID 19 (I): CA 57.508 57.508 58.309 -0.801 RESID 19 (I): CB 38.350 38.350 40.473 -2.123 RESID 19 (I): H 8.485 8.485 8.134 0.351 RESID 20 (K): N 128.184 128.184 128.367 -0.183 RESID 20 (K): HA 4.759 4.759 4.577 0.182 RESID 20 (K): CA 54.129 54.129 54.808 -0.679 RESID 20 (K): CB 35.641 35.641 34.674 0.967 RESID 20 (K): H 9.253 9.253 8.583 0.670 RESID 21 (T): N 114.649 114.649 122.583 -7.934 RESID 21 (T): HA 4.930 4.930 4.470 0.460 RESID 21 (T): CA 60.191 60.191 62.775 -2.584 RESID 21 (T): CB 69.966 69.966 68.889 1.077 RESID 21 (T): H 8.232 8.232 8.504 -0.272 RESID 22 (L): N 125.973 125.973 129.976 -4.003 RESID 22 (L): HA 4.679 4.679 4.652 0.027 RESID 22 (L): CA 53.753 53.753 53.402 0.351 RESID 22 (L): CB 45.134 45.134 44.600 0.534 RESID 22 (L): H 9.156 9.156 8.604 0.552 RESID 23 (T): N 112.582 112.582 112.447 0.135 RESID 23 (T): HA 4.281 4.281 4.348 -0.067 RESID 23 (T): CA 61.474 61.474 61.562 -0.088 RESID 23 (T): CB 69.759 69.759 69.635 0.124 RESID 23 (T): H 7.912 7.912 8.220 -0.308 RESID 24 (T): N 112.952 112.952 115.249 -2.297 RESID 24 (T): HA 5.040 5.040 4.659 0.381 RESID 24 (T): CA 60.000 60.000 58.220 1.780 RESID 24 (T): CB 69.872 69.872 69.720 0.152 RESID 24 (T): H 8.793 8.793 8.238 0.555 RESID 25 (P): HA 4.445 4.445 4.508 -0.063 RESID 25 (P): CA 64.322 64.322 63.203 1.119 RESID 25 (P): CB 31.580 31.580 31.464 0.116 RESID 26 (N): N 115.534 115.534 118.827 -3.293 RESID 26 (N): HA 4.935 4.935 4.876 0.059 RESID 26 (N): CA 51.037 51.037 52.050 -1.014 RESID 26 (N): CB 39.722 39.722 40.973 -1.251 RESID 26 (N): H 7.774 7.774 7.475 0.299 RESID 27 (E): N 127.099 127.099 120.618 6.481 RESID 27 (E): HA 4.410 4.410 4.269 0.141 RESID 27 (E): CA 58.958 58.958 58.696 0.262 RESID 27 (E): CB 29.105 29.105 30.125 -1.020 RESID 27 (E): H 9.428 9.428 8.838 0.590 RESID 28 (N): N 115.176 115.176 119.206 -4.030 RESID 28 (N): HA 4.986 4.986 4.856 0.130 RESID 28 (N): CA 53.784 53.784 55.302 -1.518 RESID 28 (N): CB 38.545 38.545 38.616 -0.071 RESID 28 (N): H 8.591 8.591 8.303 0.288 RESID 29 (A): N 123.317 123.317 120.684 2.633 RESID 29 (A): HA 6.376 6.376 5.433 0.943 RESID 29 (A): CA 51.310 51.310 51.170 0.140 RESID 29 (A): CB 22.158 22.158 20.834 1.323 RESID 29 (A): H 8.210 8.210 7.828 0.382 RESID 30 (L): N 124.426 124.426 123.308 1.118 RESID 30 (L): HA 4.508 4.508 4.273 0.235 RESID 30 (L): CA 53.660 53.660 54.278 -0.618 RESID 30 (L): CB 46.551 46.551 46.058 0.493 RESID 30 (L): H 8.550 8.550 8.357 0.193 RESID 31 (K): N 123.555 123.555 124.923 -1.368 RESID 31 (K): HA 5.139 5.139 4.705 0.434 RESID 31 (K): CA 55.083 55.083 55.278 -0.195 RESID 31 (K): CB 35.171 35.171 33.998 1.173 RESID 31 (K): H 8.169 8.169 7.882 0.287 RESID 32 (F): N 124.529 124.529 124.581 -0.052 RESID 32 (F): HA 4.975 4.975 4.894 0.081 RESID 32 (F): CA 56.474 56.474 56.840 -0.366 RESID 32 (F): CB 40.077 40.077 41.595 -1.518 RESID 32 (F): H 9.634 9.634 9.100 0.534 RESID 33 (L): N 122.712 122.712 125.403 -2.691 RESID 33 (L): HA 5.064 5.064 5.032 0.032 RESID 33 (L): CA 54.387 54.387 53.139 1.248 RESID 33 (L): CB 45.826 45.826 45.366 0.460 RESID 33 (L): H 9.174 9.174 9.092 0.082 RESID 34 (S): N 117.120 117.120 124.007 -6.887 RESID 34 (S): HA 5.116 5.116 4.548 0.568 RESID 34 (S): CA 56.626 56.626 59.460 -2.834 RESID 34 (S): CB 64.053 64.053 62.762 1.291 RESID 34 (S): H 8.979 8.979 9.063 -0.084 RESID 35 (T): N 117.097 117.097 121.946 -4.849 RESID 35 (T): HA 4.460 4.460 4.475 -0.015 RESID 35 (T): CA 62.944 62.944 63.487 -0.543 RESID 35 (T): CB 69.779 69.779 69.378 0.401 RESID 35 (T): H 8.646 8.646 8.489 0.157 RESID 36 (D): N 120.039 120.039 123.109 -3.070 RESID 36 (D): HA 4.855 4.855 4.716 0.139 RESID 36 (D): CA 54.741 54.741 53.482 1.259 RESID 36 (D): CB 41.519 41.519 41.868 -0.349 RESID 36 (D): H 8.711 8.711 7.641 1.070 RESID 37 (G): N 107.015 107.015 106.549 0.466 RESID 37 (G): CA 45.629 45.629 45.344 0.284 RESID 37 (G): H 8.020 8.020 8.555 -0.535 RESID 38 (E): N 120.021 120.021 120.770 -0.749 RESID 38 (E): HA 4.278 4.278 4.444 -0.166 RESID 38 (E): CA 57.143 57.143 55.873 1.270 RESID 38 (E): CB 29.317 29.317 30.712 -1.395 RESID 38 (E): H 8.101 8.101 8.194 -0.093 RESID 39 (M): N 121.372 121.372 121.706 -0.334 RESID 39 (M): HA 4.799 4.799 4.724 0.075 RESID 39 (M): CA 54.229 54.229 54.531 -0.302 RESID 39 (M): CB 33.392 33.392 35.310 -1.919 RESID 39 (M): H 8.571 8.571 8.294 0.277 RESID 40 (L): N 121.913 121.913 124.389 -2.476 RESID 40 (L): HA 4.259 4.259 4.089 0.170 RESID 40 (L): CA 57.144 57.144 56.909 0.235 RESID 40 (L): CB 42.426 42.426 42.313 0.113 RESID 40 (L): H 8.572 8.572 8.584 -0.012 RESID 41 (Q): N 114.647 114.647 114.557 0.090 RESID 41 (Q): HA 4.668 4.668 4.904 -0.236 RESID 41 (Q): CA 54.397 54.397 54.341 0.056 RESID 41 (Q): CB 35.290 35.290 32.773 2.517 RESID 41 (Q): H 8.420 8.420 8.025 0.395 RESID 42 (T): N 111.706 111.706 118.170 -6.464 RESID 42 (T): HA 4.038 4.038 4.263 -0.225 RESID 42 (T): CA 63.082 63.082 62.532 0.550 RESID 42 (T): CB 69.264 69.264 69.638 -0.374 RESID 42 (T): H 8.205 8.205 8.572 -0.367 RESID 43 (R): N 126.367 126.367 124.907 1.460 RESID 43 (R): HA 4.149 4.149 4.025 0.124 RESID 43 (R): CA 57.433 57.433 57.255 0.178 RESID 43 (R): CB 28.927 28.927 28.222 0.705 RESID 43 (R): H 8.885 8.885 8.652 0.233 RESID 44 (G): N 116.299 116.299 111.939 4.360 RESID 44 (G): CA 44.876 44.876 45.587 -0.711 RESID 44 (G): H 9.999 9.999 8.265 1.734 RESID 45 (S): N 117.374 117.374 116.283 1.091 RESID 45 (S): HA 4.316 4.316 4.788 -0.472 RESID 45 (S): CA 59.967 59.967 57.414 2.553 RESID 45 (S): CB 63.866 63.866 64.218 -0.352 RESID 45 (S): H 8.034 8.034 8.129 -0.095 RESID 46 (K): N 124.024 124.024 120.841 3.183 RESID 46 (K): HA 4.257 4.257 4.637 -0.380 RESID 46 (K): CA 56.302 56.302 55.368 0.934 RESID 46 (K): CB 32.677 32.677 33.612 -0.935 RESID 46 (K): H 8.560 8.560 8.546 0.014 RESID 47 (S): N 119.851 119.851 115.983 3.868 RESID 47 (S): HA 4.824 4.824 4.751 0.073 RESID 47 (S): CA 57.920 57.920 58.321 -0.401 RESID 47 (S): CB 63.770 63.770 62.788 0.981 RESID 47 (S): H 8.663 8.663 8.481 0.182 RESID 48 (I): N 124.054 124.054 126.810 -2.756 RESID 48 (I): HA 4.357 4.357 4.077 0.280 RESID 48 (I): CA 60.112 60.112 61.741 -1.629 RESID 48 (I): CB 41.097 41.097 38.924 2.173 RESID 48 (I): H 8.619 8.619 7.847 0.772 RESID 49 (V): N 128.260 128.260 127.950 0.310 RESID 49 (V): HA 4.732 4.732 4.596 0.136 RESID 49 (V): CA 62.012 62.012 62.363 -0.351 RESID 49 (V): CB 32.611 32.611 32.307 0.304 RESID 49 (V): H 8.498 8.498 8.552 -0.054 RESID 50 (I): N 127.715 127.715 129.442 -1.727 RESID 50 (I): HA 4.503 4.503 4.425 0.078 RESID 50 (I): CA 61.490 61.490 60.193 1.297 RESID 50 (I): CB 40.463 40.463 38.425 2.038 RESID 50 (I): H 9.236 9.236 8.813 0.423 RESID 51 (K): N 127.422 127.422 126.939 0.483 RESID 51 (K): HA 4.660 4.660 4.628 0.032 RESID 51 (K): CA 55.550 55.550 55.908 -0.358 RESID 51 (K): CB 33.943 33.943 33.805 0.138 RESID 51 (K): H 9.673 9.673 8.196 1.477 RESID 52 (N): N 117.981 117.981 119.616 -1.635 RESID 52 (N): HA 2.748 2.748 3.391 -0.643 RESID 52 (N): CA 55.167 55.167 55.339 -0.172 RESID 52 (N): CB 36.383 36.383 37.727 -1.343 RESID 52 (N): H 8.119 8.119 8.825 -0.706 RESID 53 (T): N 105.425 105.425 108.575 -3.150 RESID 53 (T): HA 4.218 4.218 4.097 0.121 RESID 53 (T): CA 60.619 60.619 63.944 -3.325 RESID 53 (T): CB 69.221 69.221 68.785 0.436 RESID 53 (T): H 6.908 6.908 8.015 -1.107 RESID 54 (D): N 125.547 125.547 124.621 0.926 RESID 54 (D): HA 4.966 4.966 4.632 0.334 RESID 54 (D): CA 53.513 53.513 54.710 -1.197 RESID 54 (D): CB 39.956 39.956 39.626 0.330 RESID 54 (D): H 7.811 7.811 7.526 0.285 RESID 55 (E): N 123.946 123.946 125.284 -1.338 RESID 55 (E): HA 3.823 3.823 3.762 0.061 RESID 55 (E): CA 60.124 60.124 60.044 0.080 RESID 55 (E): CB 29.932 29.932 29.627 0.305 RESID 55 (E): H 7.919 7.919 8.004 -0.085 RESID 56 (N): N 115.295 115.295 116.989 -1.694 RESID 56 (N): HA 4.554 4.554 4.246 0.308 RESID 56 (N): CA 56.108 56.108 55.631 0.477 RESID 56 (N): CB 38.267 38.267 36.978 1.289 RESID 56 (N): H 8.728 8.728 8.664 0.064 RESID 57 (L): N 120.223 120.223 120.729 -0.506 RESID 57 (L): HA 4.235 4.235 4.166 0.069 RESID 57 (L): CA 57.589 57.589 57.020 0.569 RESID 57 (L): CB 42.912 42.912 41.881 1.031 RESID 57 (L): H 7.621 7.621 7.242 0.379 RESID 58 (I): N 120.489 120.489 120.040 0.449 RESID 58 (I): HA 3.536 3.536 3.742 -0.206 RESID 58 (I): CA 66.339 66.339 65.266 1.073 RESID 58 (I): CB 38.393 38.393 37.746 0.647 RESID 58 (I): H 8.461 8.461 8.164 0.297 RESID 59 (N): N 114.873 114.873 116.809 -1.936 RESID 59 (N): HA 4.478 4.478 4.503 -0.025 RESID 59 (N): CA 54.955 54.955 55.121 -0.166 RESID 59 (N): CB 38.035 38.035 38.209 -0.174 RESID 59 (N): H 7.958 7.958 8.057 -0.099 RESID 60 (H): N 115.059 115.059 117.070 -2.011 RESID 60 (H): HA 4.768 4.768 4.425 0.343 RESID 60 (H): CA 56.337 56.337 57.730 -1.393 RESID 60 (H): CB 29.816 29.816 30.623 -0.807 RESID 60 (H): H 7.633 7.633 7.444 0.189 RESID 61 (S): N 115.447 115.447 113.403 2.044 RESID 61 (S): HA 5.135 5.135 4.894 0.241 RESID 61 (S): CA 56.072 56.072 56.129 -0.057 RESID 61 (S): CB 63.806 63.806 63.989 -0.183 RESID 61 (S): H 7.849 7.849 7.680 0.169 RESID 62 (K): N 132.090 132.090 128.108 3.982 RESID 62 (K): HA 4.044 4.044 4.276 -0.232 RESID 62 (K): CA 59.545 59.545 59.001 0.544 RESID 62 (K): CB 31.539 31.539 32.181 -0.642 RESID 62 (K): H 9.021 9.021 8.952 0.069 RESID 63 (L): N 118.793 118.793 119.892 -1.099 RESID 63 (L): HA 4.126 4.126 4.049 0.077 RESID 63 (L): CA 57.650 57.650 58.082 -0.432 RESID 63 (L): CB 41.779 41.779 41.567 0.212 RESID 63 (L): H 8.567 8.567 8.296 0.271 RESID 64 (A): N 118.752 118.752 120.727 -1.975 RESID 64 (A): HA 3.620 3.620 3.806 -0.186 RESID 64 (A): CA 55.057 55.057 55.137 -0.080 RESID 64 (A): CB 18.585 18.585 18.303 0.282 RESID 64 (A): H 7.645 7.645 7.675 -0.030 RESID 65 (Q): N 115.176 115.176 117.884 -2.708 RESID 65 (Q): HA 3.946 3.946 3.937 0.009 RESID 65 (Q): CA 59.257 59.257 59.329 -0.072 RESID 65 (Q): CB 28.600 28.600 28.549 0.051 RESID 65 (Q): H 8.539 8.539 7.825 0.714 RESID 66 (Q): N 115.801 115.801 118.607 -2.806 RESID 66 (Q): HA 4.066 4.066 4.084 -0.018 RESID 66 (Q): CA 58.560 58.560 58.650 -0.090 RESID 66 (Q): CB 29.497 29.497 28.469 1.028 RESID 66 (Q): H 8.125 8.125 8.042 0.083 RESID 67 (I): N 119.874 119.874 119.842 0.032 RESID 67 (I): HA 3.337 3.337 3.649 -0.312 RESID 67 (I): CA 66.043 66.043 65.165 0.878 RESID 67 (I): CB 36.918 36.918 37.772 -0.854 RESID 67 (I): H 8.281 8.281 7.896 0.385 RESID 68 (F): N 114.873 114.873 118.204 -3.331 RESID 68 (F): HA 4.495 4.495 4.412 0.083 RESID 68 (F): CA 60.691 60.691 61.269 -0.578 RESID 68 (F): CB 37.648 37.648 38.511 -0.864 RESID 68 (F): H 8.255 8.255 8.008 0.247 RESID 69 (L): N 117.763 117.763 119.981 -2.218 RESID 69 (L): HA 4.295 4.295 4.053 0.242 RESID 69 (L): CA 57.336 57.336 57.832 -0.496 RESID 69 (L): CB 43.128 43.128 42.093 1.035 RESID 69 (L): H 7.747 7.747 8.088 -0.341 RESID 70 (Q): N 115.040 115.040 117.005 -1.965 RESID 70 (Q): HA 4.312 4.312 4.199 0.113 RESID 70 (Q): CA 57.230 57.230 57.539 -0.310 RESID 70 (Q): CB 30.022 30.022 30.093 -0.071 RESID 70 (Q): H 8.308 8.308 8.212 0.096 RESID 71 (C): N 115.881 115.881 119.581 -3.700 RESID 71 (C): HA 4.958 4.958 4.906 0.052 RESID 71 (C): CA 55.401 55.401 55.230 0.171 RESID 71 (C): CB 28.735 28.735 27.655 1.080 RESID 71 (C): H 8.242 8.242 7.735 0.507 RESID 72 (P): HA 4.563 4.563 4.493 0.070 RESID 72 (P): CA 64.009 64.009 63.640 0.369 RESID 72 (P): CB 31.411 31.411 32.329 -0.918 RESID 73 (G): N 106.975 106.975 106.058 0.917 RESID 73 (G): CA 45.278 45.278 44.312 0.966 RESID 73 (G): H 8.657 8.657 8.298 0.359 RESID 74 (V): N 119.448 119.448 120.060 -0.612 RESID 74 (V): HA 3.980 3.980 4.361 -0.381 RESID 74 (V): CA 63.801 63.801 63.159 0.642 RESID 74 (V): CB 31.500 31.500 31.740 -0.240 RESID 74 (V): H 7.747 7.747 7.204 0.543 RESID 75 (E): N 129.063 129.063 126.831 2.232 RESID 75 (E): HA 4.467 4.467 4.398 0.069 RESID 75 (E): CA 58.030 58.030 58.179 -0.149 RESID 75 (E): CB 31.612 31.612 31.284 0.328 RESID 75 (E): H 8.994 8.994 8.726 0.268 RESID 76 (S): N 110.068 110.068 110.348 -0.280 RESID 76 (S): HA 5.283 5.283 5.314 -0.031 RESID 76 (S): CA 57.395 57.395 57.725 -0.330 RESID 76 (S): CB 65.281 65.281 66.239 -0.958 RESID 76 (S): H 8.306 8.306 7.643 0.663 RESID 77 (L): N 117.334 117.334 119.489 -2.155 RESID 77 (L): HA 5.401 5.401 5.045 0.356 RESID 77 (L): CA 53.581 53.581 53.911 -0.330 RESID 77 (L): CB 46.173 46.173 46.772 -0.599 RESID 77 (L): H 9.250 9.250 8.873 0.377 RESID 78 (M): N 121.119 121.119 122.746 -1.627 RESID 78 (M): HA 5.367 5.367 5.074 0.293 RESID 78 (M): CA 53.966 53.966 54.266 -0.300 RESID 78 (M): CB 36.374 36.374 35.178 1.196 RESID 78 (M): H 9.333 9.333 8.815 0.518 RESID 79 (I): N 127.512 127.512 126.888 0.624 RESID 79 (I): HA 3.992 3.992 4.266 -0.274 RESID 79 (I): CA 61.626 61.626 59.563 2.063 RESID 79 (I): CB 38.387 38.387 36.769 1.618 RESID 79 (I): H 9.396 9.396 8.869 0.527 RESID 80 (G): N 117.437 117.437 113.796 3.641 RESID 80 (G): CA 43.610 43.610 42.682 0.928 RESID 80 (G): H 7.916 7.916 7.836 0.080 RESID 81 (D): N 118.860 118.860 116.846 2.014 RESID 81 (D): HA 4.673 4.673 4.389 0.284 RESID 81 (D): CA 55.034 55.034 56.749 -1.715 RESID 81 (D): CB 39.674 39.674 41.100 -1.426 RESID 81 (D): H 7.983 7.983 8.240 -0.257 RESID 82 (D): N 118.682 118.682 114.305 4.377 RESID 82 (D): HA 4.819 4.819 4.671 0.148 RESID 82 (D): CA 52.138 52.138 53.912 -1.774 RESID 82 (D): CB 40.994 40.994 41.351 -0.357 RESID 82 (D): H 9.164 9.164 8.841 0.323 RESID 83 (F): N 110.898 110.898 115.856 -4.958 RESID 83 (F): HA 5.850 5.850 5.674 0.176 RESID 83 (F): CA 54.965 54.965 55.023 -0.058 RESID 83 (F): CB 42.746 42.746 42.275 0.471 RESID 83 (F): H 6.887 6.887 7.333 -0.446 RESID 84 (L): N 121.119 121.119 122.218 -1.099 RESID 84 (L): HA 5.233 5.233 5.073 0.160 RESID 84 (L): CA 52.966 52.966 54.084 -1.118 RESID 84 (L): CB 47.408 47.408 45.944 1.464 RESID 84 (L): H 9.118 9.118 8.988 0.130 RESID 85 (T): N 125.430 125.430 125.233 0.197 RESID 85 (T): HA 5.639 5.639 5.150 0.489 RESID 85 (T): CA 61.743 61.743 61.889 -0.146 RESID 85 (T): CB 69.835 69.835 69.328 0.507 RESID 85 (T): H 9.780 9.780 8.737 1.043 RESID 86 (I): N 126.778 126.778 128.057 -1.279 RESID 86 (I): HA 4.711 4.711 4.313 0.398 RESID 86 (I): CA 57.705 57.705 59.628 -1.923 RESID 86 (I): CB 39.344 39.344 38.421 0.923 RESID 86 (I): H 9.151 9.151 8.565 0.586 RESID 87 (N): N 124.785 124.785 124.603 0.182 RESID 87 (N): HA 6.026 6.026 5.683 0.343 RESID 87 (N): CA 52.032 52.032 52.337 -0.305 RESID 87 (N): CB 39.679 39.679 41.201 -1.522 RESID 87 (N): H 8.680 8.680 8.540 0.140 RESID 88 (K): N 122.617 122.617 123.584 -0.967 RESID 88 (K): HA 5.239 5.239 4.942 0.297 RESID 88 (K): CA 53.514 53.514 53.795 -0.281 RESID 88 (K): CB 36.255 36.255 34.172 2.083 RESID 88 (K): H 9.361 9.361 8.864 0.497 RESID 89 (D): N 121.211 121.211 120.557 0.654 RESID 89 (D): HA 4.461 4.461 4.711 -0.250 RESID 89 (D): CA 53.895 53.895 54.362 -0.467 RESID 89 (D): CB 42.744 42.744 42.984 -0.240 RESID 89 (D): H 8.454 8.454 8.212 0.242 RESID 90 (R): N 124.551 124.551 125.194 -0.643 RESID 90 (R): HA 4.074 4.074 4.169 -0.095 RESID 90 (R): CA 58.109 58.109 58.300 -0.191 RESID 90 (R): CB 29.895 29.895 29.108 0.787 RESID 90 (R): H 8.475 8.475 8.670 -0.195 RESID 91 (M): N 115.821 115.821 117.985 -2.164 RESID 91 (M): HA 4.424 4.424 4.424 -0.000 RESID 91 (M): CA 55.206 55.206 56.409 -1.203 RESID 91 (M): CB 31.307 31.307 33.425 -2.118 RESID 91 (M): H 8.725 8.725 8.108 0.617 RESID 92 (V): N 119.922 119.922 118.808 1.114 RESID 92 (V): HA 4.106 4.106 3.898 0.208 RESID 92 (V): CA 61.058 61.058 61.212 -0.154 RESID 92 (V): CB 33.144 33.144 33.079 0.065 RESID 92 (V): H 7.348 7.348 7.249 0.099 RESID 93 (H): N 125.619 125.619 124.682 0.937 RESID 93 (H): HA 4.596 4.596 4.656 -0.060 RESID 93 (H): CA 55.394 55.394 55.400 -0.006 RESID 93 (H): CB 31.658 31.658 31.016 0.642 RESID 93 (H): H 8.851 8.851 7.966 0.885 RESID 94 (W): HA 5.000 5.000 4.455 0.545 RESID 94 (W): CA 60.000 60.000 60.157 -0.157 RESID 94 (W): CB 30.000 30.000 30.112 -0.112 RESID 95 (N): HA 4.697 4.697 4.686 0.011 RESID 95 (N): CA 56.027 56.027 55.791 0.236 RESID 95 (N): CB 37.151 37.151 37.608 -0.458 RESID 96 (S): N 113.047 113.047 116.366 -3.319 RESID 96 (S): HA 4.628 4.628 4.384 0.244 RESID 96 (S): CA 60.183 60.183 60.950 -0.767 RESID 96 (S): CB 63.901 63.901 63.053 0.848 RESID 96 (S): H 8.064 8.064 8.329 -0.265 RESID 97 (I): N 116.621 116.621 120.035 -3.414 RESID 97 (I): HA 4.642 4.642 4.127 0.515 RESID 97 (I): CA 62.778 62.778 62.314 0.464 RESID 97 (I): CB 42.427 42.427 38.068 4.359 RESID 97 (I): H 7.705 7.705 7.608 0.097 RESID 98 (K): N 120.198 120.198 121.248 -1.050 RESID 98 (K): HA 4.257 4.257 4.296 -0.039 RESID 98 (K): CA 62.713 62.713 62.207 0.506 RESID 98 (K): CB 30.973 30.973 30.093 0.880 RESID 98 (K): H 9.132 9.132 7.932 1.200 RESID 99 (P): HA 4.284 4.284 4.311 -0.027 RESID 99 (P): CA 66.334 66.334 66.013 0.321 RESID 99 (P): CB 30.401 30.401 31.085 -0.684 RESID 100 (E): N 117.097 117.097 118.542 -1.445 RESID 100 (E): HA 4.152 4.152 4.048 0.104 RESID 100 (E): CA 58.819 58.819 58.642 0.178 RESID 100 (E): CB 29.416 29.416 28.739 0.677 RESID 100 (E): H 7.447 7.447 7.671 -0.224 RESID 101 (I): N 118.326 118.326 120.539 -2.213 RESID 101 (I): HA 3.364 3.364 3.442 -0.078 RESID 101 (I): CA 63.361 63.361 65.536 -2.175 RESID 101 (I): CB 35.849 35.849 37.486 -1.637 RESID 101 (I): H 7.896 7.896 7.648 0.248 RESID 102 (I): N 118.368 118.368 119.470 -1.102 RESID 102 (I): HA 3.408 3.408 3.349 0.059 RESID 102 (I): CA 66.246 66.246 65.445 0.801 RESID 102 (I): CB 37.240 37.240 37.403 -0.163 RESID 102 (I): H 8.243 8.243 7.888 0.355 RESID 103 (D): N 122.381 122.381 120.030 2.351 RESID 103 (D): HA 4.378 4.378 4.340 0.038 RESID 103 (D): CA 57.982 57.982 57.576 0.406 RESID 103 (D): CB 41.534 41.534 40.882 0.652 RESID 103 (D): H 7.900 7.900 7.696 0.204 RESID 104 (L): N 119.007 119.007 119.965 -0.958 RESID 104 (L): HA 3.998 3.998 3.930 0.068 RESID 104 (L): CA 57.739 57.739 57.872 -0.133 RESID 104 (L): CB 42.142 42.142 41.749 0.393 RESID 104 (L): H 8.261 8.261 7.761 0.500 RESID 105 (L): N 120.443 120.443 119.190 1.253 RESID 105 (L): HA 3.987 3.987 3.968 0.019 RESID 105 (L): CA 57.501 57.501 58.444 -0.943 RESID 105 (L): CB 42.087 42.087 40.940 1.147 RESID 105 (L): H 9.022 9.022 8.289 0.733 RESID 106 (T): N 114.821 114.821 114.879 -0.058 RESID 106 (T): HA 3.698 3.698 4.018 -0.320 RESID 106 (T): CA 67.610 67.610 66.127 1.483 RESID 106 (T): CB 68.325 68.325 68.393 -0.068 RESID 106 (T): H 8.273 8.273 7.707 0.566 RESID 107 (K): N 120.049 120.049 122.042 -1.993 RESID 107 (K): HA 3.907 3.907 3.766 0.141 RESID 107 (K): CA 59.455 59.455 59.652 -0.197 RESID 107 (K): CB 32.362 32.362 31.925 0.437 RESID 107 (K): H 7.691 7.691 7.751 -0.060 RESID 108 (Q): N 118.375 118.375 119.255 -0.880 RESID 108 (Q): HA 4.018 4.018 4.293 -0.275 RESID 108 (Q): CA 57.983 57.983 59.024 -1.041 RESID 108 (Q): CB 27.655 27.655 28.760 -1.105 RESID 108 (Q): H 7.888 7.888 7.659 0.229 RESID 109 (L): N 118.066 118.066 117.688 0.378 RESID 109 (L): HA 4.182 4.182 4.230 -0.048 RESID 109 (L): CA 56.467 56.467 56.345 0.122 RESID 109 (L): CB 41.810 41.810 41.667 0.143 RESID 109 (L): H 8.269 8.269 7.766 0.503 RESID 110 (A): N 120.909 120.909 121.654 -0.745 RESID 110 (A): HA 4.032 4.032 4.076 -0.044 RESID 110 (A): CA 54.240 54.240 54.434 -0.194 RESID 110 (A): CB 18.667 18.667 18.175 0.492 RESID 110 (A): H 8.171 8.171 7.481 0.690 RESID 111 (Y): N 114.611 114.611 116.458 -1.847 RESID 111 (Y): HA 4.642 4.642 4.374 0.268 RESID 111 (Y): CA 57.927 57.927 58.715 -0.788 RESID 111 (Y): CB 38.472 38.472 38.598 -0.126 RESID 111 (Y): H 7.763 7.763 7.307 0.456 RESID 112 (G): N 107.916 107.916 107.747 0.169 RESID 112 (G): CA 46.208 46.208 45.348 0.860 RESID 112 (G): H 7.941 7.941 7.744 0.197 RESID 113 (E): N 119.571 119.571 120.299 -0.728 RESID 113 (E): HA 4.390 4.390 4.441 -0.051 RESID 113 (E): CA 56.025 56.025 55.248 0.777 RESID 113 (E): CB 30.403 30.403 31.699 -1.296 RESID 113 (E): H 8.166 8.166 7.769 0.397 RESID 114 (D): N 121.457 121.457 125.155 -3.698 RESID 114 (D): HA 4.625 4.625 4.974 -0.349 RESID 114 (D): CA 55.075 55.075 55.119 -0.044 RESID 114 (D): CB 40.997 40.997 41.196 -0.199 RESID 114 (D): H 8.560 8.560 8.534 0.026 RESID 115 (V): N 120.645 120.645 124.144 -3.499 RESID 115 (V): HA 4.079 4.079 3.833 0.246 RESID 115 (V): CA 63.518 63.518 64.959 -1.441 RESID 115 (V): CB 31.833 31.833 32.699 -0.866 RESID 115 (V): H 8.659 8.659 8.380 0.279 RESID 116 (I): N 120.775 120.775 108.934 11.841 RESID 116 (I): HA 4.663 4.663 4.376 0.287 RESID 116 (I): CA 59.736 59.736 59.857 -0.121 RESID 116 (I): CB 39.798 39.798 40.788 -0.990 RESID 116 (I): H 7.881 7.881 7.406 0.475 RESID 117 (S): N 121.192 121.192 115.403 5.789 RESID 117 (S): HA 4.641 4.641 4.615 0.026 RESID 117 (S): CA 57.846 57.846 59.340 -1.494 RESID 117 (S): CB 63.962 63.962 64.137 -0.175 RESID 117 (S): H 8.767 8.767 8.264 0.503 RESID 118 (K): N 124.317 124.317 116.820 7.497 RESID 118 (K): HA 4.356 4.356 4.465 -0.109 RESID 118 (K): CA 56.537 56.537 56.316 0.221 RESID 118 (K): CB 33.050 33.050 33.385 -0.335 RESID 118 (K): H 8.633 8.633 7.998 0.635 N HA C CA CB H RESID 11 (M): -5.440 0.180 ----- 1.045 0.593 0.180 RESID 12 (N): -2.259 0.278 ----- 0.781 -0.609 0.275 RESID 13 (S): 0.350 -0.015 ----- 1.735 0.403 -0.156 RESID 14 (Q): -5.134 0.111 ----- -0.134 0.278 -0.379 RESID 15 (R): -4.982 -0.304 ----- -0.261 -0.510 -0.265 RESID 16 (L): 5.097 -0.548 ----- 0.916 -3.091 0.157 RESID 17 (I): 1.439 0.034 ----- -0.517 1.228 -0.302 RESID 18 (H): -2.283 0.347 ----- -1.541 -0.155 0.675 RESID 19 (I): -2.028 0.319 ----- -0.801 -2.123 0.351 RESID 20 (K): -0.183 0.182 ----- -0.679 0.967 0.670 RESID 21 (T): -7.934 0.460 ----- -2.584 1.077 -0.272 RESID 22 (L): -4.003 0.027 ----- 0.351 0.534 0.552 RESID 23 (T): 0.135 -0.067 ----- -0.088 0.124 -0.308 RESID 24 (T): -2.297 0.381 ----- 1.780 0.152 0.555 RESID 25 (P): ----- -0.063 ----- 1.119 0.116 ----- RESID 26 (N): -3.293 0.059 ----- -1.014 -1.251 0.299 RESID 27 (E): 6.481 0.141 ----- 0.262 -1.020 0.590 RESID 28 (N): -4.030 0.130 ----- -1.518 -0.071 0.288 RESID 29 (A): 2.633 0.943 ----- 0.140 1.323 0.382 RESID 30 (L): 1.118 0.235 ----- -0.618 0.493 0.193 RESID 31 (K): -1.368 0.434 ----- -0.195 1.173 0.287 RESID 32 (F): -0.052 0.081 ----- -0.366 -1.518 0.534 RESID 33 (L): -2.691 0.032 ----- 1.248 0.460 0.082 RESID 34 (S): -6.887 0.568 ----- -2.834 1.291 -0.084 RESID 35 (T): -4.849 -0.015 ----- -0.543 0.401 0.157 RESID 36 (D): -3.070 0.139 ----- 1.259 -0.349 1.070 RESID 37 (G): 0.466 ----- ----- 0.284 ----- -0.535 RESID 38 (E): -0.749 -0.166 ----- 1.270 -1.395 -0.093 RESID 39 (M): -0.334 0.075 ----- -0.302 -1.919 0.277 RESID 40 (L): -2.476 0.170 ----- 0.235 0.113 -0.012 RESID 41 (Q): 0.090 -0.236 ----- 0.056 2.517 0.395 RESID 42 (T): -6.464 -0.225 ----- 0.550 -0.374 -0.367 RESID 43 (R): 1.460 0.124 ----- 0.178 0.705 0.233 RESID 44 (G): 4.360 ----- ----- -0.711 ----- 1.734 RESID 45 (S): 1.091 -0.472 ----- 2.553 -0.352 -0.095 RESID 46 (K): 3.183 -0.380 ----- 0.934 -0.935 0.014 RESID 47 (S): 3.868 0.073 ----- -0.401 0.981 0.182 RESID 48 (I): -2.756 0.280 ----- -1.629 2.173 0.772 RESID 49 (V): 0.310 0.136 ----- -0.351 0.304 -0.054 RESID 50 (I): -1.727 0.078 ----- 1.297 2.038 0.423 RESID 51 (K): 0.483 0.032 ----- -0.358 0.138 1.477 RESID 52 (N): -1.635 -0.643 ----- -0.172 -1.343 -0.706 RESID 53 (T): -3.150 0.121 ----- -3.325 0.436 -1.107 RESID 54 (D): 0.926 0.334 ----- -1.197 0.330 0.285 RESID 55 (E): -1.338 0.061 ----- 0.080 0.305 -0.085 RESID 56 (N): -1.694 0.308 ----- 0.477 1.289 0.064 RESID 57 (L): -0.506 0.069 ----- 0.569 1.031 0.379 RESID 58 (I): 0.449 -0.206 ----- 1.073 0.647 0.297 RESID 59 (N): -1.936 -0.025 ----- -0.166 -0.174 -0.099 RESID 60 (H): -2.011 0.343 ----- -1.393 -0.807 0.189 RESID 61 (S): 2.044 0.241 ----- -0.057 -0.183 0.169 RESID 62 (K): 3.982 -0.232 ----- 0.544 -0.642 0.069 RESID 63 (L): -1.099 0.077 ----- -0.432 0.212 0.271 RESID 64 (A): -1.975 -0.186 ----- -0.080 0.282 -0.030 RESID 65 (Q): -2.708 0.009 ----- -0.072 0.051 0.714 RESID 66 (Q): -2.806 -0.018 ----- -0.090 1.028 0.083 RESID 67 (I): 0.032 -0.312 ----- 0.878 -0.854 0.385 RESID 68 (F): -3.331 0.083 ----- -0.578 -0.864 0.247 RESID 69 (L): -2.218 0.242 ----- -0.496 1.035 -0.341 RESID 70 (Q): -1.965 0.113 ----- -0.310 -0.071 0.096 RESID 71 (C): -3.700 0.052 ----- 0.171 1.080 0.507 RESID 72 (P): ----- 0.070 ----- 0.369 -0.918 ----- RESID 73 (G): 0.917 ----- ----- 0.966 ----- 0.359 RESID 74 (V): -0.612 -0.381 ----- 0.642 -0.240 0.543 RESID 75 (E): 2.232 0.069 ----- -0.149 0.328 0.268 RESID 76 (S): -0.280 -0.031 ----- -0.330 -0.958 0.663 RESID 77 (L): -2.155 0.356 ----- -0.330 -0.599 0.377 RESID 78 (M): -1.627 0.293 ----- -0.300 1.196 0.518 RESID 79 (I): 0.624 -0.274 ----- 2.063 1.618 0.527 RESID 80 (G): 3.641 ----- ----- 0.928 ----- 0.080 RESID 81 (D): 2.014 0.284 ----- -1.715 -1.426 -0.257 RESID 82 (D): 4.377 0.148 ----- -1.774 -0.357 0.323 RESID 83 (F): -4.958 0.176 ----- -0.058 0.471 -0.446 RESID 84 (L): -1.099 0.160 ----- -1.118 1.464 0.130 RESID 85 (T): 0.197 0.489 ----- -0.146 0.507 1.043 RESID 86 (I): -1.279 0.398 ----- -1.923 0.923 0.586 RESID 87 (N): 0.182 0.343 ----- -0.305 -1.522 0.140 RESID 88 (K): -0.967 0.297 ----- -0.281 2.083 0.497 RESID 89 (D): 0.654 -0.250 ----- -0.467 -0.240 0.242 RESID 90 (R): -0.643 -0.095 ----- -0.191 0.787 -0.195 RESID 91 (M): -2.164 -0.000 ----- -1.203 -2.118 0.617 RESID 92 (V): 1.114 0.208 ----- -0.154 0.065 0.099 RESID 93 (H): 0.937 -0.060 ----- -0.006 0.642 0.885 RESID 94 (W): ----- 0.545 ----- -0.157 -0.112 ----- RESID 95 (N): ----- 0.011 ----- 0.236 -0.458 ----- RESID 96 (S): -3.319 0.244 ----- -0.767 0.848 -0.265 RESID 97 (I): -3.414 0.515 ----- 0.464 4.359 0.097 RESID 98 (K): -1.050 -0.039 ----- 0.506 0.880 1.200 RESID 99 (P): ----- -0.027 ----- 0.321 -0.684 ----- RESID 100 (E): -1.445 0.104 ----- 0.178 0.677 -0.224 RESID 101 (I): -2.213 -0.078 ----- -2.175 -1.637 0.248 RESID 102 (I): -1.102 0.059 ----- 0.801 -0.163 0.355 RESID 103 (D): 2.351 0.038 ----- 0.406 0.652 0.204 RESID 104 (L): -0.958 0.068 ----- -0.133 0.393 0.500 RESID 105 (L): 1.253 0.019 ----- -0.943 1.147 0.733 RESID 106 (T): -0.058 -0.320 ----- 1.483 -0.068 0.566 RESID 107 (K): -1.993 0.141 ----- -0.197 0.437 -0.060 RESID 108 (Q): -0.880 -0.275 ----- -1.041 -1.105 0.229 RESID 109 (L): 0.378 -0.048 ----- 0.122 0.143 0.503 RESID 110 (A): -0.745 -0.044 ----- -0.194 0.492 0.690 RESID 111 (Y): -1.847 0.268 ----- -0.788 -0.126 0.456 RESID 112 (G): 0.169 ----- ----- 0.860 ----- 0.197 RESID 113 (E): -0.728 -0.051 ----- 0.777 -1.296 0.397 RESID 114 (D): -3.698 -0.349 ----- -0.044 -0.199 0.026 RESID 115 (V): -3.499 0.246 ----- -1.441 -0.866 0.279 RESID 116 (I): 11.841 0.287 ----- -0.121 -0.990 0.475 RESID 117 (S): 5.789 0.026 ----- -1.494 -0.175 0.503 RESID 118 (K): 7.497 -0.109 ----- 0.221 -0.335 0.635 DATA CS_STAT_INFO N RMS: 3.074 ppm Count: 103 Average Difference: 0.640 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 104 Average Difference: -0.073 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 108 Average Difference: 0.117 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 103 Average Difference: -0.099 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 103 Average Difference: -0.253 +/- 0.420 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.686 -0.006 RESID 11 (M): N 120.918 120.918 123.808 -2.890 RESID 11 (M): HA 4.435 4.435 4.786 -0.351 RESID 11 (M): CA 55.736 55.736 54.551 1.185 RESID 11 (M): CB 32.501 32.501 33.087 -0.586 RESID 11 (M): H 8.289 8.289 8.484 -0.195 RESID 12 (N): N 120.356 120.356 122.102 -1.746 RESID 12 (N): HA 4.758 4.758 4.709 0.049 RESID 12 (N): CA 53.488 53.488 54.667 -1.179 RESID 12 (N): CB 38.576 38.576 38.732 -0.156 RESID 12 (N): H 8.583 8.583 8.926 -0.343 RESID 13 (S): N 116.582 116.582 116.496 0.086 RESID 13 (S): HA 4.378 4.378 4.409 -0.031 RESID 13 (S): CA 58.842 58.842 58.137 0.705 RESID 13 (S): CB 63.403 63.403 62.557 0.846 RESID 13 (S): H 8.319 8.319 8.121 0.198 RESID 14 (Q): N 121.369 121.369 119.159 2.210 RESID 14 (Q): HA 4.318 4.318 4.391 -0.073 RESID 14 (Q): CA 56.099 56.099 55.350 0.749 RESID 14 (Q): CB 28.944 28.944 28.635 0.309 RESID 14 (Q): H 8.365 8.365 7.696 0.669 RESID 15 (R): N 121.565 121.565 120.330 1.235 RESID 15 (R): HA 4.314 4.314 4.488 -0.174 RESID 15 (R): CA 55.888 55.888 55.911 -0.023 RESID 15 (R): CB 30.427 30.427 31.216 -0.789 RESID 15 (R): H 8.084 8.084 7.997 0.087 RESID 16 (L): N 123.810 123.810 118.313 5.497 RESID 16 (L): HA 4.343 4.343 4.799 -0.456 RESID 16 (L): CA 54.640 54.640 53.950 0.690 RESID 16 (L): CB 42.062 42.062 44.108 -2.046 RESID 16 (L): H 8.254 8.254 8.215 0.039 RESID 17 (I): N 122.996 122.996 122.612 0.384 RESID 17 (I): HA 4.154 4.154 4.269 -0.115 RESID 17 (I): CA 60.214 60.214 60.937 -0.723 RESID 17 (I): CB 38.784 38.784 38.123 0.661 RESID 17 (I): H 8.006 8.006 8.172 -0.166 RESID 18 (H): N 126.123 126.123 128.574 -2.451 RESID 18 (H): HA 4.845 4.845 4.501 0.344 RESID 18 (H): CA 55.205 55.205 56.680 -1.475 RESID 18 (H): CB 30.197 30.197 30.159 0.038 RESID 18 (H): H 9.025 9.025 8.251 0.774 RESID 19 (I): N 124.783 124.783 126.850 -2.067 RESID 19 (I): HA 4.990 4.990 4.508 0.482 RESID 19 (I): CA 57.508 57.508 58.612 -1.104 RESID 19 (I): CB 38.350 38.350 38.997 -0.647 RESID 19 (I): H 8.485 8.485 8.222 0.263 RESID 20 (K): N 128.184 128.184 128.647 -0.463 RESID 20 (K): HA 4.759 4.759 4.554 0.205 RESID 20 (K): CA 54.129 54.129 55.444 -1.315 RESID 20 (K): CB 35.641 35.641 33.891 1.750 RESID 20 (K): H 9.253 9.253 8.510 0.743 RESID 21 (T): N 114.649 114.649 123.007 -8.358 RESID 21 (T): HA 4.930 4.930 4.390 0.540 RESID 21 (T): CA 60.191 60.191 62.049 -1.858 RESID 21 (T): CB 69.966 69.966 68.904 1.062 RESID 21 (T): H 8.232 8.232 8.453 -0.221 RESID 22 (L): N 125.973 125.973 129.895 -3.922 RESID 22 (L): HA 4.679 4.679 4.582 0.097 RESID 22 (L): CA 53.753 53.753 53.418 0.335 RESID 22 (L): CB 45.134 45.134 43.788 1.346 RESID 22 (L): H 9.156 9.156 8.603 0.553 RESID 23 (T): N 112.582 112.582 114.491 -1.909 RESID 23 (T): HA 4.281 4.281 4.221 0.060 RESID 23 (T): CA 61.474 61.474 62.074 -0.600 RESID 23 (T): CB 69.759 69.759 69.469 0.290 RESID 23 (T): H 7.912 7.912 8.384 -0.472 RESID 24 (T): N 112.952 112.952 114.837 -1.885 RESID 24 (T): HA 5.040 5.040 4.724 0.316 RESID 24 (T): CA 60.000 60.000 58.531 1.469 RESID 24 (T): CB 69.872 69.872 69.492 0.380 RESID 24 (T): H 8.793 8.793 8.053 0.740 RESID 25 (P): HA 4.445 4.445 4.317 0.128 RESID 25 (P): CA 64.322 64.322 63.917 0.405 RESID 25 (P): CB 31.580 31.580 32.048 -0.468 RESID 26 (N): N 115.534 115.534 118.030 -2.496 RESID 26 (N): HA 4.935 4.935 4.907 0.028 RESID 26 (N): CA 51.037 51.037 52.422 -1.385 RESID 26 (N): CB 39.722 39.722 41.345 -1.623 RESID 26 (N): H 7.774 7.774 8.044 -0.270 RESID 27 (E): N 127.099 127.099 123.679 3.420 RESID 27 (E): HA 4.410 4.410 4.189 0.221 RESID 27 (E): CA 58.958 58.958 59.266 -0.308 RESID 27 (E): CB 29.105 29.105 29.485 -0.381 RESID 27 (E): H 9.428 9.428 9.025 0.403 RESID 28 (N): N 115.176 115.176 117.287 -2.111 RESID 28 (N): HA 4.986 4.986 4.630 0.356 RESID 28 (N): CA 53.784 53.784 55.875 -2.091 RESID 28 (N): CB 38.545 38.545 38.474 0.071 RESID 28 (N): H 8.591 8.591 8.637 -0.046 RESID 29 (A): N 123.317 123.317 118.659 4.658 RESID 29 (A): HA 6.376 6.376 5.480 0.896 RESID 29 (A): CA 51.310 51.310 50.194 1.115 RESID 29 (A): CB 22.158 22.158 22.309 -0.151 RESID 29 (A): H 8.210 8.210 7.224 0.986 RESID 30 (L): N 124.426 124.426 119.420 5.006 RESID 30 (L): HA 4.508 4.508 4.343 0.165 RESID 30 (L): CA 53.660 53.660 54.920 -1.260 RESID 30 (L): CB 46.551 46.551 46.239 0.312 RESID 30 (L): H 8.550 8.550 8.010 0.540 RESID 31 (K): N 123.555 123.555 126.202 -2.647 RESID 31 (K): HA 5.139 5.139 4.680 0.459 RESID 31 (K): CA 55.083 55.083 55.773 -0.690 RESID 31 (K): CB 35.171 35.171 33.140 2.031 RESID 31 (K): H 8.169 8.169 7.958 0.211 RESID 32 (F): N 124.529 124.529 125.930 -1.401 RESID 32 (F): HA 4.975 4.975 4.689 0.286 RESID 32 (F): CA 56.474 56.474 57.088 -0.614 RESID 32 (F): CB 40.077 40.077 40.320 -0.243 RESID 32 (F): H 9.634 9.634 9.029 0.605 RESID 33 (L): N 122.712 122.712 127.888 -5.176 RESID 33 (L): HA 5.064 5.064 4.852 0.212 RESID 33 (L): CA 54.387 54.387 53.259 1.128 RESID 33 (L): CB 45.826 45.826 45.398 0.428 RESID 33 (L): H 9.174 9.174 8.919 0.255 RESID 34 (S): N 117.120 117.120 122.713 -5.593 RESID 34 (S): HA 5.116 5.116 4.769 0.347 RESID 34 (S): CA 56.626 56.626 57.827 -1.201 RESID 34 (S): CB 64.053 64.053 63.201 0.852 RESID 34 (S): H 8.979 8.979 8.556 0.422 RESID 35 (T): N 117.097 117.097 115.702 1.395 RESID 35 (T): HA 4.460 4.460 4.423 0.037 RESID 35 (T): CA 62.944 62.944 62.469 0.475 RESID 35 (T): CB 69.779 69.779 69.781 -0.002 RESID 35 (T): H 8.646 8.646 8.066 0.580 RESID 36 (D): N 120.039 120.039 122.809 -2.770 RESID 36 (D): HA 4.855 4.855 4.466 0.389 RESID 36 (D): CA 54.741 54.741 54.881 -0.140 RESID 36 (D): CB 41.519 41.519 41.251 0.269 RESID 36 (D): H 8.711 8.711 7.714 0.997 RESID 37 (G): N 107.015 107.015 114.404 -7.389 RESID 37 (G): CA 45.629 45.629 45.951 -0.322 RESID 37 (G): H 8.020 8.020 8.435 -0.415 RESID 38 (E): N 120.021 120.021 121.648 -1.627 RESID 38 (E): HA 4.278 4.278 4.571 -0.293 RESID 38 (E): CA 57.143 57.143 55.781 1.362 RESID 38 (E): CB 29.317 29.317 31.126 -1.809 RESID 38 (E): H 8.101 8.101 8.056 0.045 RESID 39 (M): N 121.372 121.372 119.886 1.486 RESID 39 (M): HA 4.799 4.799 4.745 0.054 RESID 39 (M): CA 54.229 54.229 53.898 0.332 RESID 39 (M): CB 33.392 33.392 35.112 -1.720 RESID 39 (M): H 8.571 8.571 8.156 0.415 RESID 40 (L): N 121.913 121.913 122.711 -0.798 RESID 40 (L): HA 4.259 4.259 4.170 0.089 RESID 40 (L): CA 57.144 57.144 56.549 0.595 RESID 40 (L): CB 42.426 42.426 42.538 -0.112 RESID 40 (L): H 8.572 8.572 8.430 0.142 RESID 41 (Q): N 114.647 114.647 114.307 0.340 RESID 41 (Q): HA 4.668 4.668 4.477 0.191 RESID 41 (Q): CA 54.397 54.397 54.280 0.117 RESID 41 (Q): CB 35.290 35.290 32.020 3.270 RESID 41 (Q): H 8.420 8.420 7.504 0.916 RESID 42 (T): N 111.706 111.706 117.679 -5.973 RESID 42 (T): HA 4.038 4.038 4.366 -0.328 RESID 42 (T): CA 63.082 63.082 63.746 -0.664 RESID 42 (T): CB 69.264 69.264 69.554 -0.290 RESID 42 (T): H 8.205 8.205 8.519 -0.314 RESID 43 (R): N 126.367 126.367 126.330 0.037 RESID 43 (R): HA 4.149 4.149 4.023 0.126 RESID 43 (R): CA 57.433 57.433 57.413 0.020 RESID 43 (R): CB 28.927 28.927 30.937 -2.010 RESID 43 (R): H 8.885 8.885 8.613 0.272 RESID 44 (G): N 116.299 116.299 112.634 3.665 RESID 44 (G): CA 44.876 44.876 45.004 -0.128 RESID 44 (G): H 9.999 9.999 8.925 1.074 RESID 45 (S): N 117.374 117.374 113.436 3.938 RESID 45 (S): HA 4.316 4.316 4.782 -0.466 RESID 45 (S): CA 59.967 59.967 57.297 2.670 RESID 45 (S): CB 63.866 63.866 65.371 -1.504 RESID 45 (S): H 8.034 8.034 7.863 0.171 RESID 46 (K): N 124.024 124.024 121.095 2.929 RESID 46 (K): HA 4.257 4.257 4.510 -0.253 RESID 46 (K): CA 56.302 56.302 55.541 0.761 RESID 46 (K): CB 32.677 32.677 33.646 -0.969 RESID 46 (K): H 8.560 8.560 8.616 -0.056 RESID 47 (S): N 119.851 119.851 117.646 2.205 RESID 47 (S): HA 4.824 4.824 4.713 0.111 RESID 47 (S): CA 57.920 57.920 57.942 -0.022 RESID 47 (S): CB 63.770 63.770 63.030 0.740 RESID 47 (S): H 8.663 8.663 8.386 0.277 RESID 48 (I): N 124.054 124.054 126.744 -2.690 RESID 48 (I): HA 4.357 4.357 4.082 0.275 RESID 48 (I): CA 60.112 60.112 61.447 -1.335 RESID 48 (I): CB 41.097 41.097 37.908 3.189 RESID 48 (I): H 8.619 8.619 8.059 0.560 RESID 49 (V): N 128.260 128.260 129.414 -1.154 RESID 49 (V): HA 4.732 4.732 4.566 0.166 RESID 49 (V): CA 62.012 62.012 61.901 0.111 RESID 49 (V): CB 32.611 32.611 31.802 0.809 RESID 49 (V): H 8.498 8.498 8.528 -0.030 RESID 50 (I): N 127.715 127.715 130.567 -2.852 RESID 50 (I): HA 4.503 4.503 4.291 0.212 RESID 50 (I): CA 61.490 61.490 60.768 0.722 RESID 50 (I): CB 40.463 40.463 38.253 2.210 RESID 50 (I): H 9.236 9.236 9.040 0.196 RESID 51 (K): N 127.422 127.422 128.179 -0.757 RESID 51 (K): HA 4.660 4.660 4.555 0.105 RESID 51 (K): CA 55.550 55.550 56.196 -0.646 RESID 51 (K): CB 33.943 33.943 33.551 0.392 RESID 51 (K): H 9.673 9.673 8.665 1.008 RESID 52 (N): N 117.981 117.981 121.785 -3.804 RESID 52 (N): HA 2.748 2.748 3.656 -0.908 RESID 52 (N): CA 55.167 55.167 54.737 0.430 RESID 52 (N): CB 36.383 36.383 37.720 -1.337 RESID 52 (N): H 8.119 8.119 8.836 -0.717 RESID 53 (T): N 105.425 105.425 112.186 -6.761 RESID 53 (T): HA 4.218 4.218 4.242 -0.024 RESID 53 (T): CA 60.619 60.619 62.479 -1.860 RESID 53 (T): CB 69.221 69.221 69.344 -0.123 RESID 53 (T): H 6.908 6.908 7.902 -0.995 RESID 54 (D): N 125.547 125.547 122.746 2.801 RESID 54 (D): HA 4.966 4.966 4.794 0.172 RESID 54 (D): CA 53.513 53.513 52.830 0.683 RESID 54 (D): CB 39.956 39.956 41.901 -1.945 RESID 54 (D): H 7.811 7.811 7.416 0.395 RESID 55 (E): N 123.946 123.946 127.598 -3.652 RESID 55 (E): HA 3.823 3.823 3.836 -0.013 RESID 55 (E): CA 60.124 60.124 59.988 0.136 RESID 55 (E): CB 29.932 29.932 29.823 0.109 RESID 55 (E): H 7.919 7.919 8.769 -0.850 RESID 56 (N): N 115.295 115.295 117.148 -1.853 RESID 56 (N): HA 4.554 4.554 4.543 0.011 RESID 56 (N): CA 56.108 56.108 55.611 0.497 RESID 56 (N): CB 38.267 38.267 38.044 0.223 RESID 56 (N): H 8.728 8.728 8.067 0.661 RESID 57 (L): N 120.223 120.223 120.453 -0.230 RESID 57 (L): HA 4.235 4.235 4.124 0.111 RESID 57 (L): CA 57.589 57.589 57.489 0.100 RESID 57 (L): CB 42.912 42.912 41.976 0.936 RESID 57 (L): H 7.621 7.621 7.924 -0.303 RESID 58 (I): N 120.489 120.489 118.670 1.819 RESID 58 (I): HA 3.536 3.536 4.046 -0.510 RESID 58 (I): CA 66.339 66.339 64.189 2.150 RESID 58 (I): CB 38.393 38.393 38.063 0.330 RESID 58 (I): H 8.461 8.461 7.611 0.850 RESID 59 (N): N 114.873 114.873 119.408 -4.535 RESID 59 (N): HA 4.478 4.478 4.443 0.035 RESID 59 (N): CA 54.955 54.955 55.991 -1.036 RESID 59 (N): CB 38.035 38.035 38.408 -0.373 RESID 59 (N): H 7.958 7.958 8.348 -0.390 RESID 60 (H): N 115.059 115.059 116.916 -1.857 RESID 60 (H): HA 4.768 4.768 4.518 0.250 RESID 60 (H): CA 56.337 56.337 56.444 -0.107 RESID 60 (H): CB 29.816 29.816 30.683 -0.867 RESID 60 (H): H 7.633 7.633 7.568 0.065 RESID 61 (S): N 115.447 115.447 114.500 0.947 RESID 61 (S): HA 5.135 5.135 4.778 0.357 RESID 61 (S): CA 56.072 56.072 56.617 -0.545 RESID 61 (S): CB 63.806 63.806 64.977 -1.171 RESID 61 (S): H 7.849 7.849 7.641 0.208 RESID 62 (K): N 132.090 132.090 128.135 3.955 RESID 62 (K): HA 4.044 4.044 4.238 -0.194 RESID 62 (K): CA 59.545 59.545 59.171 0.374 RESID 62 (K): CB 31.539 31.539 32.075 -0.537 RESID 62 (K): H 9.021 9.021 8.810 0.211 RESID 63 (L): N 118.793 118.793 119.538 -0.745 RESID 63 (L): HA 4.126 4.126 4.033 0.093 RESID 63 (L): CA 57.650 57.650 57.692 -0.042 RESID 63 (L): CB 41.779 41.779 41.574 0.205 RESID 63 (L): H 8.567 8.567 7.467 1.100 RESID 64 (A): N 118.752 118.752 120.852 -2.100 RESID 64 (A): HA 3.620 3.620 3.723 -0.103 RESID 64 (A): CA 55.057 55.057 55.066 -0.009 RESID 64 (A): CB 18.585 18.585 18.144 0.441 RESID 64 (A): H 7.645 7.645 8.048 -0.403 RESID 65 (Q): N 115.176 115.176 117.744 -2.568 RESID 65 (Q): HA 3.946 3.946 3.957 -0.011 RESID 65 (Q): CA 59.257 59.257 59.280 -0.023 RESID 65 (Q): CB 28.600 28.600 28.515 0.085 RESID 65 (Q): H 8.539 8.539 7.881 0.658 RESID 66 (Q): N 115.801 115.801 118.755 -2.954 RESID 66 (Q): HA 4.066 4.066 4.052 0.014 RESID 66 (Q): CA 58.560 58.560 58.603 -0.043 RESID 66 (Q): CB 29.497 29.497 28.379 1.118 RESID 66 (Q): H 8.125 8.125 7.771 0.354 RESID 67 (I): N 119.874 119.874 119.523 0.351 RESID 67 (I): HA 3.337 3.337 3.618 -0.281 RESID 67 (I): CA 66.043 66.043 65.055 0.988 RESID 67 (I): CB 36.918 36.918 37.664 -0.746 RESID 67 (I): H 8.281 8.281 7.776 0.505 RESID 68 (F): N 114.873 114.873 118.175 -3.302 RESID 68 (F): HA 4.495 4.495 4.492 0.003 RESID 68 (F): CA 60.691 60.691 60.485 0.206 RESID 68 (F): CB 37.648 37.648 38.358 -0.710 RESID 68 (F): H 8.255 8.255 8.034 0.221 RESID 69 (L): N 117.763 117.763 120.129 -2.366 RESID 69 (L): HA 4.295 4.295 4.075 0.220 RESID 69 (L): CA 57.336 57.336 57.712 -0.376 RESID 69 (L): CB 43.128 43.128 42.034 1.094 RESID 69 (L): H 7.747 7.747 7.861 -0.114 RESID 70 (Q): N 115.040 115.040 117.158 -2.118 RESID 70 (Q): HA 4.312 4.312 4.198 0.114 RESID 70 (Q): CA 57.230 57.230 57.861 -0.631 RESID 70 (Q): CB 30.022 30.022 30.190 -0.168 RESID 70 (Q): H 8.308 8.308 8.193 0.115 RESID 71 (C): N 115.881 115.881 118.429 -2.548 RESID 71 (C): HA 4.958 4.958 4.875 0.083 RESID 71 (C): CA 55.401 55.401 55.959 -0.558 RESID 71 (C): CB 28.735 28.735 29.281 -0.546 RESID 71 (C): H 8.242 8.242 7.881 0.361 RESID 72 (P): HA 4.563 4.563 4.673 -0.110 RESID 72 (P): CA 64.009 64.009 63.548 0.461 RESID 72 (P): CB 31.411 31.411 32.258 -0.847 RESID 73 (G): N 106.975 106.975 107.410 -0.435 RESID 73 (G): CA 45.278 45.278 44.603 0.674 RESID 73 (G): H 8.657 8.657 8.481 0.176 RESID 74 (V): N 119.448 119.448 120.048 -0.600 RESID 74 (V): HA 3.980 3.980 4.027 -0.047 RESID 74 (V): CA 63.801 63.801 62.715 1.086 RESID 74 (V): CB 31.500 31.500 32.506 -1.006 RESID 74 (V): H 7.747 7.747 7.239 0.508 RESID 75 (E): N 129.063 129.063 125.882 3.181 RESID 75 (E): HA 4.467 4.467 4.416 0.051 RESID 75 (E): CA 58.030 58.030 57.913 0.117 RESID 75 (E): CB 31.612 31.612 31.289 0.323 RESID 75 (E): H 8.994 8.994 8.637 0.357 RESID 76 (S): N 110.068 110.068 110.911 -0.843 RESID 76 (S): HA 5.283 5.283 5.582 -0.299 RESID 76 (S): CA 57.395 57.395 57.376 0.019 RESID 76 (S): CB 65.281 65.281 66.615 -1.334 RESID 76 (S): H 8.306 8.306 8.364 -0.058 RESID 77 (L): N 117.334 117.334 120.808 -3.474 RESID 77 (L): HA 5.401 5.401 4.784 0.617 RESID 77 (L): CA 53.581 53.581 53.990 -0.409 RESID 77 (L): CB 46.173 46.173 45.159 1.014 RESID 77 (L): H 9.250 9.250 8.863 0.387 RESID 78 (M): N 121.119 121.119 125.304 -4.185 RESID 78 (M): HA 5.367 5.367 4.921 0.446 RESID 78 (M): CA 53.966 53.966 54.324 -0.358 RESID 78 (M): CB 36.374 36.374 33.602 2.772 RESID 78 (M): H 9.333 9.333 8.776 0.557 RESID 79 (I): N 127.512 127.512 127.675 -0.163 RESID 79 (I): HA 3.992 3.992 4.270 -0.278 RESID 79 (I): CA 61.626 61.626 59.381 2.245 RESID 79 (I): CB 38.387 38.387 36.219 2.168 RESID 79 (I): H 9.396 9.396 8.418 0.978 RESID 80 (G): N 117.437 117.437 115.464 1.973 RESID 80 (G): CA 43.610 43.610 43.283 0.327 RESID 80 (G): H 7.916 7.916 8.172 -0.256 RESID 81 (D): N 118.860 118.860 118.653 0.207 RESID 81 (D): HA 4.673 4.673 4.307 0.366 RESID 81 (D): CA 55.034 55.034 55.770 -0.737 RESID 81 (D): CB 39.674 39.674 40.635 -0.961 RESID 81 (D): H 7.983 7.983 8.368 -0.385 RESID 82 (D): N 118.682 118.682 117.089 1.593 RESID 82 (D): HA 4.819 4.819 4.666 0.153 RESID 82 (D): CA 52.138 52.138 56.504 -4.366 RESID 82 (D): CB 40.994 40.994 41.966 -0.972 RESID 82 (D): H 9.164 9.164 8.606 0.558 RESID 83 (F): N 110.898 110.898 111.380 -0.482 RESID 83 (F): HA 5.850 5.850 5.578 0.272 RESID 83 (F): CA 54.965 54.965 54.982 -0.017 RESID 83 (F): CB 42.746 42.746 42.217 0.529 RESID 83 (F): H 6.887 6.887 7.187 -0.300 RESID 84 (L): N 121.119 121.119 121.661 -0.542 RESID 84 (L): HA 5.233 5.233 5.193 0.040 RESID 84 (L): CA 52.966 52.966 53.989 -1.023 RESID 84 (L): CB 47.408 47.408 45.153 2.255 RESID 84 (L): H 9.118 9.118 8.761 0.357 RESID 85 (T): N 125.430 125.430 126.010 -0.580 RESID 85 (T): HA 5.639 5.639 5.085 0.554 RESID 85 (T): CA 61.743 61.743 62.357 -0.614 RESID 85 (T): CB 69.835 69.835 69.320 0.515 RESID 85 (T): H 9.780 9.780 8.833 0.947 RESID 86 (I): N 126.778 126.778 129.580 -2.802 RESID 86 (I): HA 4.711 4.711 4.312 0.399 RESID 86 (I): CA 57.705 57.705 59.675 -1.970 RESID 86 (I): CB 39.344 39.344 36.370 2.974 RESID 86 (I): H 9.151 9.151 8.875 0.276 RESID 87 (N): N 124.785 124.785 128.414 -3.629 RESID 87 (N): HA 6.026 6.026 5.542 0.484 RESID 87 (N): CA 52.032 52.032 52.429 -0.397 RESID 87 (N): CB 39.679 39.679 39.673 0.006 RESID 87 (N): H 8.680 8.680 8.616 0.064 RESID 88 (K): N 122.617 122.617 122.033 0.584 RESID 88 (K): HA 5.239 5.239 4.687 0.552 RESID 88 (K): CA 53.514 53.514 54.472 -0.958 RESID 88 (K): CB 36.255 36.255 34.898 1.357 RESID 88 (K): H 9.361 9.361 8.973 0.388 RESID 89 (D): N 121.211 121.211 120.642 0.569 RESID 89 (D): HA 4.461 4.461 4.566 -0.105 RESID 89 (D): CA 53.895 53.895 54.229 -0.334 RESID 89 (D): CB 42.744 42.744 42.827 -0.083 RESID 89 (D): H 8.454 8.454 8.353 0.101 RESID 90 (R): N 124.551 124.551 124.719 -0.168 RESID 90 (R): HA 4.074 4.074 4.122 -0.048 RESID 90 (R): CA 58.109 58.109 57.840 0.269 RESID 90 (R): CB 29.895 29.895 29.739 0.156 RESID 90 (R): H 8.475 8.475 8.561 -0.086 RESID 91 (M): N 115.821 115.821 116.726 -0.905 RESID 91 (M): HA 4.424 4.424 4.330 0.094 RESID 91 (M): CA 55.206 55.206 55.701 -0.495 RESID 91 (M): CB 31.307 31.307 32.727 -1.420 RESID 91 (M): H 8.725 8.725 7.657 1.067 RESID 92 (V): N 119.922 119.922 118.324 1.598 RESID 92 (V): HA 4.106 4.106 3.552 0.554 RESID 92 (V): CA 61.058 61.058 61.350 -0.292 RESID 92 (V): CB 33.144 33.144 32.700 0.444 RESID 92 (V): H 7.348 7.348 7.402 -0.054 RESID 93 (H): N 125.619 125.619 121.061 4.558 RESID 93 (H): HA 4.596 4.596 4.748 -0.152 RESID 93 (H): CA 55.394 55.394 54.893 0.501 RESID 93 (H): CB 31.658 31.658 32.664 -1.006 RESID 93 (H): H 8.851 8.851 7.917 0.934 RESID 94 (W): HA 5.000 5.000 4.527 0.473 RESID 94 (W): CA 60.000 60.000 60.177 -0.177 RESID 94 (W): CB 30.000 30.000 29.521 0.479 RESID 95 (N): HA 4.697 4.697 4.583 0.114 RESID 95 (N): CA 56.027 56.027 55.466 0.561 RESID 95 (N): CB 37.151 37.151 38.088 -0.937 RESID 96 (S): N 113.047 113.047 114.245 -1.198 RESID 96 (S): HA 4.628 4.628 4.523 0.105 RESID 96 (S): CA 60.183 60.183 60.204 -0.021 RESID 96 (S): CB 63.901 63.901 64.267 -0.366 RESID 96 (S): H 8.064 8.064 7.687 0.377 RESID 97 (I): N 116.621 116.621 121.305 -4.684 RESID 97 (I): HA 4.642 4.642 4.107 0.535 RESID 97 (I): CA 62.778 62.778 63.266 -0.488 RESID 97 (I): CB 42.427 42.427 38.624 3.803 RESID 97 (I): H 7.705 7.705 7.308 0.397 RESID 98 (K): N 120.198 120.198 121.399 -1.201 RESID 98 (K): HA 4.257 4.257 4.293 -0.036 RESID 98 (K): CA 62.713 62.713 62.131 0.582 RESID 98 (K): CB 30.973 30.973 31.035 -0.062 RESID 98 (K): H 9.132 9.132 8.326 0.806 RESID 99 (P): HA 4.284 4.284 4.302 -0.018 RESID 99 (P): CA 66.334 66.334 66.056 0.278 RESID 99 (P): CB 30.401 30.401 30.982 -0.581 RESID 100 (E): N 117.097 117.097 118.018 -0.921 RESID 100 (E): HA 4.152 4.152 4.099 0.053 RESID 100 (E): CA 58.819 58.819 58.429 0.390 RESID 100 (E): CB 29.416 29.416 28.726 0.690 RESID 100 (E): H 7.447 7.447 7.720 -0.273 RESID 101 (I): N 118.326 118.326 120.918 -2.592 RESID 101 (I): HA 3.364 3.364 3.444 -0.080 RESID 101 (I): CA 63.361 63.361 65.616 -2.255 RESID 101 (I): CB 35.849 35.849 37.402 -1.553 RESID 101 (I): H 7.896 7.896 7.657 0.239 RESID 102 (I): N 118.368 118.368 119.586 -1.218 RESID 102 (I): HA 3.408 3.408 3.486 -0.078 RESID 102 (I): CA 66.246 66.246 65.553 0.693 RESID 102 (I): CB 37.240 37.240 37.497 -0.257 RESID 102 (I): H 8.243 8.243 7.973 0.270 RESID 103 (D): N 122.381 122.381 120.221 2.160 RESID 103 (D): HA 4.378 4.378 4.300 0.078 RESID 103 (D): CA 57.982 57.982 57.896 0.086 RESID 103 (D): CB 41.534 41.534 41.042 0.492 RESID 103 (D): H 7.900 7.900 7.788 0.112 RESID 104 (L): N 119.007 119.007 119.867 -0.860 RESID 104 (L): HA 3.998 3.998 4.007 -0.009 RESID 104 (L): CA 57.739 57.739 57.872 -0.133 RESID 104 (L): CB 42.142 42.142 41.904 0.238 RESID 104 (L): H 8.261 8.261 8.084 0.177 RESID 105 (L): N 120.443 120.443 118.901 1.542 RESID 105 (L): HA 3.987 3.987 4.042 -0.055 RESID 105 (L): CA 57.501 57.501 57.957 -0.456 RESID 105 (L): CB 42.087 42.087 41.050 1.037 RESID 105 (L): H 9.022 9.022 8.364 0.658 RESID 106 (T): N 114.821 114.821 115.969 -1.148 RESID 106 (T): HA 3.698 3.698 3.957 -0.259 RESID 106 (T): CA 67.610 67.610 66.824 0.786 RESID 106 (T): CB 68.325 68.325 68.694 -0.369 RESID 106 (T): H 8.273 8.273 7.568 0.705 RESID 107 (K): N 120.049 120.049 121.264 -1.215 RESID 107 (K): HA 3.907 3.907 3.827 0.080 RESID 107 (K): CA 59.455 59.455 59.267 0.188 RESID 107 (K): CB 32.362 32.362 31.780 0.582 RESID 107 (K): H 7.691 7.691 7.964 -0.273 RESID 108 (Q): N 118.375 118.375 119.158 -0.783 RESID 108 (Q): HA 4.018 4.018 4.080 -0.062 RESID 108 (Q): CA 57.983 57.983 59.123 -1.140 RESID 108 (Q): CB 27.655 27.655 28.538 -0.882 RESID 108 (Q): H 7.888 7.888 7.961 -0.073 RESID 109 (L): N 118.066 118.066 117.271 0.795 RESID 109 (L): HA 4.182 4.182 4.202 -0.020 RESID 109 (L): CA 56.467 56.467 56.496 -0.029 RESID 109 (L): CB 41.810 41.810 41.763 0.047 RESID 109 (L): H 8.269 8.269 7.513 0.756 RESID 110 (A): N 120.909 120.909 122.520 -1.611 RESID 110 (A): HA 4.032 4.032 4.076 -0.044 RESID 110 (A): CA 54.240 54.240 54.171 0.069 RESID 110 (A): CB 18.667 18.667 18.788 -0.121 RESID 110 (A): H 8.171 8.171 7.708 0.463 RESID 111 (Y): N 114.611 114.611 116.387 -1.776 RESID 111 (Y): HA 4.642 4.642 4.348 0.294 RESID 111 (Y): CA 57.927 57.927 57.649 0.278 RESID 111 (Y): CB 38.472 38.472 38.643 -0.171 RESID 111 (Y): H 7.763 7.763 7.746 0.017 RESID 112 (G): N 107.916 107.916 106.855 1.061 RESID 112 (G): CA 46.208 46.208 45.092 1.116 RESID 112 (G): H 7.941 7.941 7.829 0.112 RESID 113 (E): N 119.571 119.571 119.840 -0.269 RESID 113 (E): HA 4.390 4.390 4.218 0.172 RESID 113 (E): CA 56.025 56.025 56.042 -0.017 RESID 113 (E): CB 30.403 30.403 30.548 -0.145 RESID 113 (E): H 8.166 8.166 8.041 0.125 RESID 114 (D): N 121.457 121.457 119.951 1.506 RESID 114 (D): HA 4.625 4.625 4.739 -0.114 RESID 114 (D): CA 55.075 55.075 53.722 1.353 RESID 114 (D): CB 40.997 40.997 41.768 -0.771 RESID 114 (D): H 8.560 8.560 8.528 0.032 RESID 115 (V): N 120.645 120.645 122.703 -2.058 RESID 115 (V): HA 4.079 4.079 3.767 0.312 RESID 115 (V): CA 63.518 63.518 65.600 -2.082 RESID 115 (V): CB 31.833 31.833 32.170 -0.337 RESID 115 (V): H 8.659 8.659 8.597 0.062 RESID 116 (I): N 120.775 120.775 111.575 9.200 RESID 116 (I): HA 4.663 4.663 4.340 0.323 RESID 116 (I): CA 59.736 59.736 61.366 -1.630 RESID 116 (I): CB 39.798 39.798 40.545 -0.747 RESID 116 (I): H 7.881 7.881 8.118 -0.237 RESID 117 (S): N 121.192 121.192 113.902 7.290 RESID 117 (S): HA 4.641 4.641 4.860 -0.219 RESID 117 (S): CA 57.846 57.846 57.508 0.338 RESID 117 (S): CB 63.962 63.962 65.513 -1.551 RESID 117 (S): H 8.767 8.767 7.641 1.126 RESID 118 (K): N 124.317 124.317 121.945 2.372 RESID 118 (K): HA 4.356 4.356 4.473 -0.117 RESID 118 (K): CA 56.537 56.537 56.095 0.442 RESID 118 (K): CB 33.050 33.050 31.323 1.728 RESID 118 (K): H 8.633 8.633 8.826 -0.193 N HA C CA CB H RESID 11 (M): -2.890 -0.351 ----- 1.185 -0.586 -0.195 RESID 12 (N): -1.746 0.049 ----- -1.179 -0.156 -0.343 RESID 13 (S): 0.086 -0.031 ----- 0.705 0.846 0.198 RESID 14 (Q): 2.210 -0.073 ----- 0.749 0.309 0.669 RESID 15 (R): 1.235 -0.174 ----- -0.023 -0.789 0.087 RESID 16 (L): 5.497 -0.456 ----- 0.690 -2.046 0.039 RESID 17 (I): 0.384 -0.115 ----- -0.723 0.661 -0.166 RESID 18 (H): -2.451 0.344 ----- -1.475 0.038 0.774 RESID 19 (I): -2.067 0.482 ----- -1.104 -0.647 0.263 RESID 20 (K): -0.463 0.205 ----- -1.315 1.750 0.743 RESID 21 (T): -8.358 0.540 ----- -1.858 1.062 -0.221 RESID 22 (L): -3.922 0.097 ----- 0.335 1.346 0.553 RESID 23 (T): -1.909 0.060 ----- -0.600 0.290 -0.472 RESID 24 (T): -1.885 0.316 ----- 1.469 0.380 0.740 RESID 25 (P): ----- 0.128 ----- 0.405 -0.468 ----- RESID 26 (N): -2.496 0.028 ----- -1.385 -1.623 -0.270 RESID 27 (E): 3.420 0.221 ----- -0.308 -0.381 0.403 RESID 28 (N): -2.111 0.356 ----- -2.091 0.071 -0.046 RESID 29 (A): 4.658 0.896 ----- 1.115 -0.151 0.986 RESID 30 (L): 5.006 0.165 ----- -1.260 0.312 0.540 RESID 31 (K): -2.647 0.459 ----- -0.690 2.031 0.211 RESID 32 (F): -1.401 0.286 ----- -0.614 -0.243 0.605 RESID 33 (L): -5.176 0.212 ----- 1.128 0.428 0.255 RESID 34 (S): -5.593 0.347 ----- -1.201 0.852 0.422 RESID 35 (T): 1.395 0.037 ----- 0.475 -0.002 0.580 RESID 36 (D): -2.770 0.389 ----- -0.140 0.269 0.997 RESID 37 (G): -7.389 ----- ----- -0.322 ----- -0.415 RESID 38 (E): -1.627 -0.293 ----- 1.362 -1.809 0.045 RESID 39 (M): 1.486 0.054 ----- 0.332 -1.720 0.415 RESID 40 (L): -0.798 0.089 ----- 0.595 -0.112 0.142 RESID 41 (Q): 0.340 0.191 ----- 0.117 3.270 0.916 RESID 42 (T): -5.973 -0.328 ----- -0.664 -0.290 -0.314 RESID 43 (R): 0.037 0.126 ----- 0.020 -2.010 0.272 RESID 44 (G): 3.665 ----- ----- -0.128 ----- 1.074 RESID 45 (S): 3.938 -0.466 ----- 2.670 -1.504 0.171 RESID 46 (K): 2.929 -0.253 ----- 0.761 -0.969 -0.056 RESID 47 (S): 2.205 0.111 ----- -0.022 0.740 0.277 RESID 48 (I): -2.690 0.275 ----- -1.335 3.189 0.560 RESID 49 (V): -1.154 0.166 ----- 0.111 0.809 -0.030 RESID 50 (I): -2.852 0.212 ----- 0.722 2.210 0.196 RESID 51 (K): -0.757 0.105 ----- -0.646 0.392 1.008 RESID 52 (N): -3.804 -0.908 ----- 0.430 -1.337 -0.717 RESID 53 (T): -6.761 -0.024 ----- -1.860 -0.123 -0.995 RESID 54 (D): 2.801 0.172 ----- 0.683 -1.945 0.395 RESID 55 (E): -3.652 -0.013 ----- 0.136 0.109 -0.850 RESID 56 (N): -1.853 0.011 ----- 0.497 0.223 0.661 RESID 57 (L): -0.230 0.111 ----- 0.100 0.936 -0.303 RESID 58 (I): 1.819 -0.510 ----- 2.150 0.330 0.850 RESID 59 (N): -4.535 0.035 ----- -1.036 -0.373 -0.390 RESID 60 (H): -1.857 0.250 ----- -0.107 -0.867 0.065 RESID 61 (S): 0.947 0.357 ----- -0.545 -1.171 0.208 RESID 62 (K): 3.955 -0.194 ----- 0.374 -0.537 0.211 RESID 63 (L): -0.745 0.093 ----- -0.042 0.205 1.100 RESID 64 (A): -2.100 -0.103 ----- -0.009 0.441 -0.403 RESID 65 (Q): -2.568 -0.011 ----- -0.023 0.085 0.658 RESID 66 (Q): -2.954 0.014 ----- -0.043 1.118 0.354 RESID 67 (I): 0.351 -0.281 ----- 0.988 -0.746 0.505 RESID 68 (F): -3.302 0.003 ----- 0.206 -0.710 0.221 RESID 69 (L): -2.366 0.220 ----- -0.376 1.094 -0.114 RESID 70 (Q): -2.118 0.114 ----- -0.631 -0.168 0.115 RESID 71 (C): -2.548 0.083 ----- -0.558 -0.546 0.361 RESID 72 (P): ----- -0.110 ----- 0.461 -0.847 ----- RESID 73 (G): -0.435 ----- ----- 0.674 ----- 0.176 RESID 74 (V): -0.600 -0.047 ----- 1.086 -1.006 0.508 RESID 75 (E): 3.181 0.051 ----- 0.117 0.323 0.357 RESID 76 (S): -0.843 -0.299 ----- 0.019 -1.334 -0.058 RESID 77 (L): -3.474 0.617 ----- -0.409 1.014 0.387 RESID 78 (M): -4.185 0.446 ----- -0.358 2.772 0.557 RESID 79 (I): -0.163 -0.278 ----- 2.245 2.168 0.978 RESID 80 (G): 1.973 ----- ----- 0.327 ----- -0.256 RESID 81 (D): 0.207 0.366 ----- -0.737 -0.961 -0.385 RESID 82 (D): 1.593 0.153 ----- -4.366 -0.972 0.558 RESID 83 (F): -0.482 0.272 ----- -0.017 0.529 -0.300 RESID 84 (L): -0.542 0.040 ----- -1.023 2.255 0.357 RESID 85 (T): -0.580 0.554 ----- -0.614 0.515 0.947 RESID 86 (I): -2.802 0.399 ----- -1.970 2.974 0.276 RESID 87 (N): -3.629 0.484 ----- -0.397 0.006 0.064 RESID 88 (K): 0.584 0.552 ----- -0.958 1.357 0.388 RESID 89 (D): 0.569 -0.105 ----- -0.334 -0.083 0.101 RESID 90 (R): -0.168 -0.048 ----- 0.269 0.156 -0.086 RESID 91 (M): -0.905 0.094 ----- -0.495 -1.420 1.067 RESID 92 (V): 1.598 0.554 ----- -0.292 0.444 -0.054 RESID 93 (H): 4.558 -0.152 ----- 0.501 -1.006 0.934 RESID 94 (W): ----- 0.473 ----- -0.177 0.479 ----- RESID 95 (N): ----- 0.114 ----- 0.561 -0.937 ----- RESID 96 (S): -1.198 0.105 ----- -0.021 -0.366 0.377 RESID 97 (I): -4.684 0.535 ----- -0.488 3.803 0.397 RESID 98 (K): -1.201 -0.036 ----- 0.582 -0.062 0.806 RESID 99 (P): ----- -0.018 ----- 0.278 -0.581 ----- RESID 100 (E): -0.921 0.053 ----- 0.390 0.690 -0.273 RESID 101 (I): -2.592 -0.080 ----- -2.255 -1.553 0.239 RESID 102 (I): -1.218 -0.078 ----- 0.693 -0.257 0.270 RESID 103 (D): 2.160 0.078 ----- 0.086 0.492 0.112 RESID 104 (L): -0.860 -0.009 ----- -0.133 0.238 0.177 RESID 105 (L): 1.542 -0.055 ----- -0.456 1.037 0.658 RESID 106 (T): -1.148 -0.259 ----- 0.786 -0.369 0.705 RESID 107 (K): -1.215 0.080 ----- 0.188 0.582 -0.273 RESID 108 (Q): -0.783 -0.062 ----- -1.140 -0.882 -0.073 RESID 109 (L): 0.795 -0.020 ----- -0.029 0.047 0.756 RESID 110 (A): -1.611 -0.044 ----- 0.069 -0.121 0.463 RESID 111 (Y): -1.776 0.294 ----- 0.278 -0.171 0.017 RESID 112 (G): 1.061 ----- ----- 1.116 ----- 0.112 RESID 113 (E): -0.269 0.172 ----- -0.017 -0.145 0.125 RESID 114 (D): 1.506 -0.114 ----- 1.353 -0.771 0.032 RESID 115 (V): -2.058 0.312 ----- -2.082 -0.337 0.062 RESID 116 (I): 9.200 0.323 ----- -1.630 -0.747 -0.237 RESID 117 (S): 7.290 -0.219 ----- 0.338 -1.551 1.126 RESID 118 (K): 2.372 -0.117 ----- 0.442 1.728 -0.193 DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 103 Average Difference: 0.624 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 104 Average Difference: -0.084 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 108 Average Difference: 0.105 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 103 Average Difference: -0.086 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 103 Average Difference: -0.247 +/- 0.450 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.813 -0.133 RESID 11 (M): N 120.918 120.918 124.996 -4.078 RESID 11 (M): HA 4.435 4.435 4.613 -0.178 RESID 11 (M): CA 55.736 55.736 55.484 0.252 RESID 11 (M): CB 32.501 32.501 34.694 -2.193 RESID 11 (M): H 8.289 8.289 7.965 0.324 RESID 12 (N): N 120.356 120.356 122.926 -2.570 RESID 12 (N): HA 4.758 4.758 4.799 -0.041 RESID 12 (N): CA 53.488 53.488 53.522 -0.034 RESID 12 (N): CB 38.576 38.576 38.786 -0.210 RESID 12 (N): H 8.583 8.583 8.649 -0.066 RESID 13 (S): N 116.582 116.582 118.823 -2.241 RESID 13 (S): HA 4.378 4.378 4.742 -0.364 RESID 13 (S): CA 58.842 58.842 58.297 0.545 RESID 13 (S): CB 63.403 63.403 63.312 0.091 RESID 13 (S): H 8.319 8.319 8.589 -0.270 RESID 14 (Q): N 121.369 121.369 122.351 -0.982 RESID 14 (Q): HA 4.318 4.318 4.443 -0.125 RESID 14 (Q): CA 56.099 56.099 56.358 -0.259 RESID 14 (Q): CB 28.944 28.944 29.601 -0.657 RESID 14 (Q): H 8.365 8.365 8.487 -0.122 RESID 15 (R): N 121.565 121.565 121.055 0.510 RESID 15 (R): HA 4.314 4.314 4.654 -0.340 RESID 15 (R): CA 55.888 55.888 55.841 0.047 RESID 15 (R): CB 30.427 30.427 31.356 -0.929 RESID 15 (R): H 8.084 8.084 7.961 0.123 RESID 16 (L): N 123.810 123.810 119.909 3.901 RESID 16 (L): HA 4.343 4.343 4.646 -0.303 RESID 16 (L): CA 54.640 54.640 54.429 0.211 RESID 16 (L): CB 42.062 42.062 43.833 -1.770 RESID 16 (L): H 8.254 8.254 8.375 -0.121 RESID 17 (I): N 122.996 122.996 123.489 -0.493 RESID 17 (I): HA 4.154 4.154 4.455 -0.301 RESID 17 (I): CA 60.214 60.214 60.226 -0.012 RESID 17 (I): CB 38.784 38.784 39.140 -0.356 RESID 17 (I): H 8.006 8.006 8.114 -0.108 RESID 18 (H): N 126.123 126.123 126.821 -0.698 RESID 18 (H): HA 4.845 4.845 4.463 0.382 RESID 18 (H): CA 55.205 55.205 56.934 -1.729 RESID 18 (H): CB 30.197 30.197 29.788 0.409 RESID 18 (H): H 9.025 9.025 8.729 0.296 RESID 19 (I): N 124.783 124.783 124.848 -0.065 RESID 19 (I): HA 4.990 4.990 4.799 0.191 RESID 19 (I): CA 57.508 57.508 58.970 -1.462 RESID 19 (I): CB 38.350 38.350 38.877 -0.527 RESID 19 (I): H 8.485 8.485 8.418 0.067 RESID 20 (K): N 128.184 128.184 128.979 -0.795 RESID 20 (K): HA 4.759 4.759 4.554 0.205 RESID 20 (K): CA 54.129 54.129 55.133 -1.004 RESID 20 (K): CB 35.641 35.641 34.502 1.139 RESID 20 (K): H 9.253 9.253 8.764 0.489 RESID 21 (T): N 114.649 114.649 121.985 -7.336 RESID 21 (T): HA 4.930 4.930 4.479 0.451 RESID 21 (T): CA 60.191 60.191 60.894 -0.703 RESID 21 (T): CB 69.966 69.966 68.242 1.724 RESID 21 (T): H 8.232 8.232 8.355 -0.123 RESID 22 (L): N 125.973 125.973 129.381 -3.408 RESID 22 (L): HA 4.679 4.679 4.577 0.102 RESID 22 (L): CA 53.753 53.753 53.965 -0.212 RESID 22 (L): CB 45.134 45.134 43.475 1.659 RESID 22 (L): H 9.156 9.156 8.693 0.463 RESID 23 (T): N 112.582 112.582 111.913 0.669 RESID 23 (T): HA 4.281 4.281 4.359 -0.078 RESID 23 (T): CA 61.474 61.474 61.617 -0.144 RESID 23 (T): CB 69.759 69.759 69.499 0.260 RESID 23 (T): H 7.912 7.912 8.116 -0.204 RESID 24 (T): N 112.952 112.952 117.046 -4.094 RESID 24 (T): HA 5.040 5.040 4.787 0.253 RESID 24 (T): CA 60.000 60.000 58.789 1.211 RESID 24 (T): CB 69.872 69.872 68.606 1.266 RESID 24 (T): H 8.793 8.793 8.057 0.736 RESID 25 (P): HA 4.445 4.445 4.278 0.167 RESID 25 (P): CA 64.322 64.322 64.393 -0.071 RESID 25 (P): CB 31.580 31.580 31.936 -0.356 RESID 26 (N): N 115.534 115.534 117.486 -1.952 RESID 26 (N): HA 4.935 4.935 4.735 0.200 RESID 26 (N): CA 51.037 51.037 52.328 -1.291 RESID 26 (N): CB 39.722 39.722 40.215 -0.493 RESID 26 (N): H 7.774 7.774 7.937 -0.163 RESID 27 (E): N 127.099 127.099 122.685 4.414 RESID 27 (E): HA 4.410 4.410 4.223 0.187 RESID 27 (E): CA 58.958 58.958 58.388 0.570 RESID 27 (E): CB 29.105 29.105 29.942 -0.837 RESID 27 (E): H 9.428 9.428 8.791 0.637 RESID 28 (N): N 115.176 115.176 117.664 -2.488 RESID 28 (N): HA 4.986 4.986 4.896 0.090 RESID 28 (N): CA 53.784 53.784 53.788 -0.005 RESID 28 (N): CB 38.545 38.545 39.559 -1.014 RESID 28 (N): H 8.591 8.591 8.679 -0.088 RESID 29 (A): N 123.317 123.317 122.834 0.483 RESID 29 (A): HA 6.376 6.376 5.167 1.209 RESID 29 (A): CA 51.310 51.310 51.120 0.190 RESID 29 (A): CB 22.158 22.158 19.881 2.277 RESID 29 (A): H 8.210 8.210 7.467 0.743 RESID 30 (L): N 124.426 124.426 125.881 -1.455 RESID 30 (L): HA 4.508 4.508 4.638 -0.130 RESID 30 (L): CA 53.660 53.660 53.960 -0.300 RESID 30 (L): CB 46.551 46.551 46.002 0.549 RESID 30 (L): H 8.550 8.550 8.631 -0.081 RESID 31 (K): N 123.555 123.555 127.020 -3.465 RESID 31 (K): HA 5.139 5.139 4.645 0.494 RESID 31 (K): CA 55.083 55.083 55.280 -0.197 RESID 31 (K): CB 35.171 35.171 33.034 2.137 RESID 31 (K): H 8.169 8.169 8.249 -0.080 RESID 32 (F): N 124.529 124.529 125.405 -0.876 RESID 32 (F): HA 4.975 4.975 4.516 0.459 RESID 32 (F): CA 56.474 56.474 57.627 -1.153 RESID 32 (F): CB 40.077 40.077 40.064 0.013 RESID 32 (F): H 9.634 9.634 8.939 0.695 RESID 33 (L): N 122.712 122.712 125.342 -2.630 RESID 33 (L): HA 5.064 5.064 5.208 -0.144 RESID 33 (L): CA 54.387 54.387 53.109 1.278 RESID 33 (L): CB 45.826 45.826 46.322 -0.495 RESID 33 (L): H 9.174 9.174 8.668 0.506 RESID 34 (S): N 117.120 117.120 120.680 -3.560 RESID 34 (S): HA 5.116 5.116 4.894 0.222 RESID 34 (S): CA 56.626 56.626 57.731 -1.105 RESID 34 (S): CB 64.053 64.053 63.644 0.409 RESID 34 (S): H 8.979 8.979 8.425 0.554 RESID 35 (T): N 117.097 117.097 119.556 -2.459 RESID 35 (T): HA 4.460 4.460 4.565 -0.105 RESID 35 (T): CA 62.944 62.944 62.756 0.188 RESID 35 (T): CB 69.779 69.779 69.324 0.455 RESID 35 (T): H 8.646 8.646 8.595 0.051 RESID 36 (D): N 120.039 120.039 122.311 -2.272 RESID 36 (D): HA 4.855 4.855 4.861 -0.006 RESID 36 (D): CA 54.741 54.741 53.879 0.862 RESID 36 (D): CB 41.519 41.519 40.714 0.805 RESID 36 (D): H 8.711 8.711 7.817 0.894 RESID 37 (G): N 107.015 107.015 110.004 -2.989 RESID 37 (G): CA 45.629 45.629 45.529 0.101 RESID 37 (G): H 8.020 8.020 8.503 -0.483 RESID 38 (E): N 120.021 120.021 125.153 -5.132 RESID 38 (E): HA 4.278 4.278 4.149 0.129 RESID 38 (E): CA 57.143 57.143 56.324 0.819 RESID 38 (E): CB 29.317 29.317 28.387 0.930 RESID 38 (E): H 8.101 8.101 8.017 0.084 RESID 39 (M): N 121.372 121.372 124.115 -2.743 RESID 39 (M): HA 4.799 4.799 4.400 0.399 RESID 39 (M): CA 54.229 54.229 55.798 -1.569 RESID 39 (M): CB 33.392 33.392 33.318 0.074 RESID 39 (M): H 8.571 8.571 8.127 0.444 RESID 40 (L): N 121.913 121.913 125.459 -3.546 RESID 40 (L): HA 4.259 4.259 4.120 0.139 RESID 40 (L): CA 57.144 57.144 56.686 0.458 RESID 40 (L): CB 42.426 42.426 42.180 0.246 RESID 40 (L): H 8.572 8.572 8.256 0.316 RESID 41 (Q): N 114.647 114.647 115.215 -0.568 RESID 41 (Q): HA 4.668 4.668 4.563 0.105 RESID 41 (Q): CA 54.397 54.397 54.345 0.052 RESID 41 (Q): CB 35.290 35.290 32.076 3.214 RESID 41 (Q): H 8.420 8.420 7.554 0.866 RESID 42 (T): N 111.706 111.706 114.882 -3.176 RESID 42 (T): HA 4.038 4.038 4.081 -0.043 RESID 42 (T): CA 63.082 63.082 62.385 0.697 RESID 42 (T): CB 69.264 69.264 69.510 -0.246 RESID 42 (T): H 8.205 8.205 8.401 -0.196 RESID 43 (R): N 126.367 126.367 127.382 -1.015 RESID 43 (R): HA 4.149 4.149 3.980 0.169 RESID 43 (R): CA 57.433 57.433 57.495 -0.062 RESID 43 (R): CB 28.927 28.927 30.157 -1.230 RESID 43 (R): H 8.885 8.885 8.720 0.165 RESID 44 (G): N 116.299 116.299 113.924 2.375 RESID 44 (G): CA 44.876 44.876 44.634 0.242 RESID 44 (G): H 9.999 9.999 8.948 1.051 RESID 45 (S): N 117.374 117.374 116.870 0.504 RESID 45 (S): HA 4.316 4.316 4.448 -0.132 RESID 45 (S): CA 59.967 59.967 58.508 1.459 RESID 45 (S): CB 63.866 63.866 64.138 -0.272 RESID 45 (S): H 8.034 8.034 8.093 -0.059 RESID 46 (K): N 124.024 124.024 120.893 3.131 RESID 46 (K): HA 4.257 4.257 4.508 -0.251 RESID 46 (K): CA 56.302 56.302 55.193 1.109 RESID 46 (K): CB 32.677 32.677 33.560 -0.883 RESID 46 (K): H 8.560 8.560 8.383 0.177 RESID 47 (S): N 119.851 119.851 117.880 1.971 RESID 47 (S): HA 4.824 4.824 4.684 0.140 RESID 47 (S): CA 57.920 57.920 58.504 -0.584 RESID 47 (S): CB 63.770 63.770 62.650 1.120 RESID 47 (S): H 8.663 8.663 8.520 0.143 RESID 48 (I): N 124.054 124.054 127.405 -3.351 RESID 48 (I): HA 4.357 4.357 3.996 0.361 RESID 48 (I): CA 60.112 60.112 61.562 -1.450 RESID 48 (I): CB 41.097 41.097 37.700 3.397 RESID 48 (I): H 8.619 8.619 8.499 0.120 RESID 49 (V): N 128.260 128.260 128.968 -0.708 RESID 49 (V): HA 4.732 4.732 4.314 0.418 RESID 49 (V): CA 62.012 62.012 62.202 -0.190 RESID 49 (V): CB 32.611 32.611 30.820 1.791 RESID 49 (V): H 8.498 8.498 8.533 -0.035 RESID 50 (I): N 127.715 127.715 130.635 -2.920 RESID 50 (I): HA 4.503 4.503 4.321 0.182 RESID 50 (I): CA 61.490 61.490 60.553 0.937 RESID 50 (I): CB 40.463 40.463 38.057 2.406 RESID 50 (I): H 9.236 9.236 8.676 0.560 RESID 51 (K): N 127.422 127.422 127.124 0.298 RESID 51 (K): HA 4.660 4.660 4.707 -0.047 RESID 51 (K): CA 55.550 55.550 55.521 0.029 RESID 51 (K): CB 33.943 33.943 33.829 0.114 RESID 51 (K): H 9.673 9.673 8.153 1.520 RESID 52 (N): N 117.981 117.981 118.193 -0.212 RESID 52 (N): HA 2.748 2.748 3.791 -1.043 RESID 52 (N): CA 55.167 55.167 54.638 0.529 RESID 52 (N): CB 36.383 36.383 37.619 -1.236 RESID 52 (N): H 8.119 8.119 8.651 -0.532 RESID 53 (T): N 105.425 105.425 108.707 -3.282 RESID 53 (T): HA 4.218 4.218 4.215 0.003 RESID 53 (T): CA 60.619 60.619 63.081 -2.462 RESID 53 (T): CB 69.221 69.221 69.108 0.113 RESID 53 (T): H 6.908 6.908 7.932 -1.024 RESID 54 (D): N 125.547 125.547 123.997 1.550 RESID 54 (D): HA 4.966 4.966 4.729 0.237 RESID 54 (D): CA 53.513 53.513 54.196 -0.682 RESID 54 (D): CB 39.956 39.956 39.859 0.097 RESID 54 (D): H 7.811 7.811 7.612 0.199 RESID 55 (E): N 123.946 123.946 123.790 0.156 RESID 55 (E): HA 3.823 3.823 3.828 -0.005 RESID 55 (E): CA 60.124 60.124 59.646 0.478 RESID 55 (E): CB 29.932 29.932 29.668 0.264 RESID 55 (E): H 7.919 7.919 7.665 0.254 RESID 56 (N): N 115.295 115.295 117.127 -1.832 RESID 56 (N): HA 4.554 4.554 4.423 0.131 RESID 56 (N): CA 56.108 56.108 56.041 0.067 RESID 56 (N): CB 38.267 38.267 38.326 -0.059 RESID 56 (N): H 8.728 8.728 8.609 0.119 RESID 57 (L): N 120.223 120.223 117.774 2.449 RESID 57 (L): HA 4.235 4.235 3.351 0.884 RESID 57 (L): CA 57.589 57.589 56.493 1.096 RESID 57 (L): CB 42.912 42.912 42.050 0.862 RESID 57 (L): H 7.621 7.621 7.285 0.336 RESID 58 (I): N 120.489 120.489 117.015 3.474 RESID 58 (I): HA 3.536 3.536 3.734 -0.198 RESID 58 (I): CA 66.339 66.339 64.157 2.182 RESID 58 (I): CB 38.393 38.393 38.210 0.183 RESID 58 (I): H 8.461 8.461 7.244 1.217 RESID 59 (N): N 114.873 114.873 117.582 -2.709 RESID 59 (N): HA 4.478 4.478 4.435 0.043 RESID 59 (N): CA 54.955 54.955 56.155 -1.200 RESID 59 (N): CB 38.035 38.035 38.647 -0.612 RESID 59 (N): H 7.958 7.958 8.087 -0.129 RESID 60 (H): N 115.059 115.059 112.268 2.791 RESID 60 (H): HA 4.768 4.768 4.826 -0.058 RESID 60 (H): CA 56.337 56.337 54.306 2.031 RESID 60 (H): CB 29.816 29.816 29.840 -0.024 RESID 60 (H): H 7.633 7.633 7.243 0.390 RESID 61 (S): N 115.447 115.447 114.286 1.161 RESID 61 (S): HA 5.135 5.135 4.949 0.186 RESID 61 (S): CA 56.072 56.072 57.266 -1.194 RESID 61 (S): CB 63.806 63.806 64.809 -1.003 RESID 61 (S): H 7.849 7.849 7.583 0.266 RESID 62 (K): N 132.090 132.090 130.464 1.626 RESID 62 (K): HA 4.044 4.044 4.275 -0.231 RESID 62 (K): CA 59.545 59.545 59.606 -0.061 RESID 62 (K): CB 31.539 31.539 32.488 -0.949 RESID 62 (K): H 9.021 9.021 8.838 0.183 RESID 63 (L): N 118.793 118.793 119.037 -0.244 RESID 63 (L): HA 4.126 4.126 4.038 0.088 RESID 63 (L): CA 57.650 57.650 57.579 0.071 RESID 63 (L): CB 41.779 41.779 41.516 0.263 RESID 63 (L): H 8.567 8.567 8.122 0.445 RESID 64 (A): N 118.752 118.752 120.278 -1.526 RESID 64 (A): HA 3.620 3.620 3.784 -0.164 RESID 64 (A): CA 55.057 55.057 55.057 0.000 RESID 64 (A): CB 18.585 18.585 18.297 0.288 RESID 64 (A): H 7.645 7.645 7.387 0.258 RESID 65 (Q): N 115.176 115.176 117.991 -2.815 RESID 65 (Q): HA 3.946 3.946 3.923 0.023 RESID 65 (Q): CA 59.257 59.257 59.255 0.002 RESID 65 (Q): CB 28.600 28.600 28.611 -0.011 RESID 65 (Q): H 8.539 8.539 8.073 0.466 RESID 66 (Q): N 115.801 115.801 118.275 -2.474 RESID 66 (Q): HA 4.066 4.066 4.118 -0.052 RESID 66 (Q): CA 58.560 58.560 58.351 0.209 RESID 66 (Q): CB 29.497 29.497 28.436 1.062 RESID 66 (Q): H 8.125 8.125 8.035 0.090 RESID 67 (I): N 119.874 119.874 120.526 -0.652 RESID 67 (I): HA 3.337 3.337 3.626 -0.289 RESID 67 (I): CA 66.043 66.043 65.367 0.676 RESID 67 (I): CB 36.918 36.918 37.751 -0.833 RESID 67 (I): H 8.281 8.281 7.943 0.338 RESID 68 (F): N 114.873 114.873 117.820 -2.947 RESID 68 (F): HA 4.495 4.495 4.491 0.004 RESID 68 (F): CA 60.691 60.691 60.942 -0.251 RESID 68 (F): CB 37.648 37.648 38.361 -0.713 RESID 68 (F): H 8.255 8.255 7.926 0.329 RESID 69 (L): N 117.763 117.763 120.272 -2.509 RESID 69 (L): HA 4.295 4.295 4.068 0.227 RESID 69 (L): CA 57.336 57.336 57.805 -0.469 RESID 69 (L): CB 43.128 43.128 42.019 1.109 RESID 69 (L): H 7.747 7.747 7.980 -0.233 RESID 70 (Q): N 115.040 115.040 116.552 -1.512 RESID 70 (Q): HA 4.312 4.312 4.171 0.141 RESID 70 (Q): CA 57.230 57.230 58.448 -1.218 RESID 70 (Q): CB 30.022 30.022 30.031 -0.009 RESID 70 (Q): H 8.308 8.308 8.127 0.181 RESID 71 (C): N 115.881 115.881 115.806 0.075 RESID 71 (C): HA 4.958 4.958 4.859 0.099 RESID 71 (C): CA 55.401 55.401 56.076 -0.675 RESID 71 (C): CB 28.735 28.735 29.443 -0.708 RESID 71 (C): H 8.242 8.242 7.838 0.404 RESID 72 (P): HA 4.563 4.563 4.659 -0.096 RESID 72 (P): CA 64.009 64.009 63.721 0.288 RESID 72 (P): CB 31.411 31.411 32.332 -0.921 RESID 73 (G): N 106.975 106.975 107.136 -0.161 RESID 73 (G): CA 45.278 45.278 44.464 0.814 RESID 73 (G): H 8.657 8.657 8.393 0.264 RESID 74 (V): N 119.448 119.448 120.913 -1.465 RESID 74 (V): HA 3.980 3.980 4.078 -0.098 RESID 74 (V): CA 63.801 63.801 63.498 0.302 RESID 74 (V): CB 31.500 31.500 31.762 -0.262 RESID 74 (V): H 7.747 7.747 7.219 0.528 RESID 75 (E): N 129.063 129.063 127.036 2.027 RESID 75 (E): HA 4.467 4.467 4.281 0.186 RESID 75 (E): CA 58.030 58.030 58.291 -0.261 RESID 75 (E): CB 31.612 31.612 30.841 0.771 RESID 75 (E): H 8.994 8.994 8.594 0.400 RESID 76 (S): N 110.068 110.068 111.524 -1.456 RESID 76 (S): HA 5.283 5.283 5.190 0.093 RESID 76 (S): CA 57.395 57.395 57.675 -0.280 RESID 76 (S): CB 65.281 65.281 65.162 0.119 RESID 76 (S): H 8.306 8.306 7.706 0.600 RESID 77 (L): N 117.334 117.334 122.821 -5.487 RESID 77 (L): HA 5.401 5.401 5.117 0.284 RESID 77 (L): CA 53.581 53.581 53.507 0.075 RESID 77 (L): CB 46.173 46.173 44.828 1.345 RESID 77 (L): H 9.250 9.250 9.247 0.003 RESID 78 (M): N 121.119 121.119 121.205 -0.086 RESID 78 (M): HA 5.367 5.367 5.097 0.270 RESID 78 (M): CA 53.966 53.966 54.418 -0.452 RESID 78 (M): CB 36.374 36.374 36.106 0.268 RESID 78 (M): H 9.333 9.333 8.445 0.888 RESID 79 (I): N 127.512 127.512 126.827 0.685 RESID 79 (I): HA 3.992 3.992 4.338 -0.346 RESID 79 (I): CA 61.626 61.626 59.270 2.356 RESID 79 (I): CB 38.387 38.387 36.866 1.521 RESID 79 (I): H 9.396 9.396 8.628 0.768 RESID 80 (G): N 117.437 117.437 113.190 4.247 RESID 80 (G): CA 43.610 43.610 42.593 1.017 RESID 80 (G): H 7.916 7.916 7.861 0.055 RESID 81 (D): N 118.860 118.860 118.732 0.128 RESID 81 (D): HA 4.673 4.673 4.605 0.068 RESID 81 (D): CA 55.034 55.034 58.042 -3.008 RESID 81 (D): CB 39.674 39.674 41.224 -1.550 RESID 81 (D): H 7.983 7.983 8.280 -0.297 RESID 82 (D): N 118.682 118.682 115.910 2.772 RESID 82 (D): HA 4.819 4.819 4.583 0.236 RESID 82 (D): CA 52.138 52.138 55.990 -3.852 RESID 82 (D): CB 40.994 40.994 40.828 0.166 RESID 82 (D): H 9.164 9.164 8.776 0.388 RESID 83 (F): N 110.898 110.898 113.638 -2.740 RESID 83 (F): HA 5.850 5.850 5.955 -0.105 RESID 83 (F): CA 54.965 54.965 54.903 0.062 RESID 83 (F): CB 42.746 42.746 42.142 0.604 RESID 83 (F): H 6.887 6.887 7.074 -0.187 RESID 84 (L): N 121.119 121.119 122.535 -1.416 RESID 84 (L): HA 5.233 5.233 5.202 0.031 RESID 84 (L): CA 52.966 52.966 53.996 -1.030 RESID 84 (L): CB 47.408 47.408 45.184 2.224 RESID 84 (L): H 9.118 9.118 8.870 0.248 RESID 85 (T): N 125.430 125.430 126.257 -0.827 RESID 85 (T): HA 5.639 5.639 5.189 0.450 RESID 85 (T): CA 61.743 61.743 62.393 -0.650 RESID 85 (T): CB 69.835 69.835 69.372 0.463 RESID 85 (T): H 9.780 9.780 9.008 0.772 RESID 86 (I): N 126.778 126.778 128.601 -1.823 RESID 86 (I): HA 4.711 4.711 4.301 0.410 RESID 86 (I): CA 57.705 57.705 59.275 -1.570 RESID 86 (I): CB 39.344 39.344 37.503 1.841 RESID 86 (I): H 9.151 9.151 8.648 0.503 RESID 87 (N): N 124.785 124.785 126.271 -1.486 RESID 87 (N): HA 6.026 6.026 5.657 0.369 RESID 87 (N): CA 52.032 52.032 52.345 -0.313 RESID 87 (N): CB 39.679 39.679 41.161 -1.482 RESID 87 (N): H 8.680 8.680 8.937 -0.257 RESID 88 (K): N 122.617 122.617 121.561 1.056 RESID 88 (K): HA 5.239 5.239 4.986 0.253 RESID 88 (K): CA 53.514 53.514 53.873 -0.359 RESID 88 (K): CB 36.255 36.255 34.872 1.383 RESID 88 (K): H 9.361 9.361 8.069 1.292 RESID 89 (D): N 121.211 121.211 120.452 0.759 RESID 89 (D): HA 4.461 4.461 4.734 -0.273 RESID 89 (D): CA 53.895 53.895 52.955 0.940 RESID 89 (D): CB 42.744 42.744 43.354 -0.610 RESID 89 (D): H 8.454 8.454 8.029 0.425 RESID 90 (R): N 124.551 124.551 126.015 -1.464 RESID 90 (R): HA 4.074 4.074 4.104 -0.030 RESID 90 (R): CA 58.109 58.109 58.266 -0.157 RESID 90 (R): CB 29.895 29.895 29.644 0.251 RESID 90 (R): H 8.475 8.475 8.660 -0.185 RESID 91 (M): N 115.821 115.821 116.671 -0.850 RESID 91 (M): HA 4.424 4.424 4.167 0.257 RESID 91 (M): CA 55.206 55.206 57.261 -2.055 RESID 91 (M): CB 31.307 31.307 33.091 -1.784 RESID 91 (M): H 8.725 8.725 7.641 1.084 RESID 92 (V): N 119.922 119.922 117.926 1.996 RESID 92 (V): HA 4.106 4.106 3.946 0.160 RESID 92 (V): CA 61.058 61.058 61.136 -0.079 RESID 92 (V): CB 33.144 33.144 32.206 0.938 RESID 92 (V): H 7.348 7.348 7.276 0.072 RESID 93 (H): N 125.619 125.619 124.069 1.550 RESID 93 (H): HA 4.596 4.596 4.752 -0.156 RESID 93 (H): CA 55.394 55.394 55.255 0.139 RESID 93 (H): CB 31.658 31.658 31.613 0.045 RESID 93 (H): H 8.851 8.851 8.300 0.551 RESID 94 (W): HA 5.000 5.000 4.470 0.530 RESID 94 (W): CA 60.000 60.000 60.319 -0.319 RESID 94 (W): CB 30.000 30.000 29.337 0.663 RESID 95 (N): HA 4.697 4.697 4.497 0.200 RESID 95 (N): CA 56.027 56.027 55.819 0.208 RESID 95 (N): CB 37.151 37.151 38.172 -1.021 RESID 96 (S): N 113.047 113.047 112.202 0.845 RESID 96 (S): HA 4.628 4.628 4.583 0.045 RESID 96 (S): CA 60.183 60.183 59.047 1.136 RESID 96 (S): CB 63.901 63.901 64.166 -0.265 RESID 96 (S): H 8.064 8.064 7.755 0.309 RESID 97 (I): N 116.621 116.621 122.826 -6.205 RESID 97 (I): HA 4.642 4.642 4.299 0.343 RESID 97 (I): CA 62.778 62.778 62.862 -0.084 RESID 97 (I): CB 42.427 42.427 38.661 3.766 RESID 97 (I): H 7.705 7.705 7.457 0.248 RESID 98 (K): N 120.198 120.198 121.294 -1.096 RESID 98 (K): HA 4.257 4.257 4.499 -0.242 RESID 98 (K): CA 62.713 62.713 62.181 0.532 RESID 98 (K): CB 30.973 30.973 31.118 -0.145 RESID 98 (K): H 9.132 9.132 8.290 0.842 RESID 99 (P): HA 4.284 4.284 4.361 -0.077 RESID 99 (P): CA 66.334 66.334 65.970 0.364 RESID 99 (P): CB 30.401 30.401 30.990 -0.589 RESID 100 (E): N 117.097 117.097 118.511 -1.414 RESID 100 (E): HA 4.152 4.152 4.121 0.031 RESID 100 (E): CA 58.819 58.819 58.961 -0.142 RESID 100 (E): CB 29.416 29.416 28.724 0.692 RESID 100 (E): H 7.447 7.447 7.770 -0.323 RESID 101 (I): N 118.326 118.326 120.625 -2.299 RESID 101 (I): HA 3.364 3.364 3.590 -0.226 RESID 101 (I): CA 63.361 63.361 65.459 -2.098 RESID 101 (I): CB 35.849 35.849 37.758 -1.909 RESID 101 (I): H 7.896 7.896 7.713 0.183 RESID 102 (I): N 118.368 118.368 120.243 -1.875 RESID 102 (I): HA 3.408 3.408 3.539 -0.131 RESID 102 (I): CA 66.246 66.246 65.761 0.485 RESID 102 (I): CB 37.240 37.240 37.617 -0.377 RESID 102 (I): H 8.243 8.243 8.363 -0.120 RESID 103 (D): N 122.381 122.381 119.973 2.408 RESID 103 (D): HA 4.378 4.378 4.345 0.033 RESID 103 (D): CA 57.982 57.982 57.513 0.469 RESID 103 (D): CB 41.534 41.534 40.889 0.645 RESID 103 (D): H 7.900 7.900 7.769 0.131 RESID 104 (L): N 119.007 119.007 120.300 -1.293 RESID 104 (L): HA 3.998 3.998 3.982 0.016 RESID 104 (L): CA 57.739 57.739 57.730 0.009 RESID 104 (L): CB 42.142 42.142 41.904 0.238 RESID 104 (L): H 8.261 8.261 7.805 0.456 RESID 105 (L): N 120.443 120.443 119.686 0.757 RESID 105 (L): HA 3.987 3.987 4.031 -0.044 RESID 105 (L): CA 57.501 57.501 58.248 -0.747 RESID 105 (L): CB 42.087 42.087 41.029 1.058 RESID 105 (L): H 9.022 9.022 8.352 0.670 RESID 106 (T): N 114.821 114.821 115.343 -0.522 RESID 106 (T): HA 3.698 3.698 3.969 -0.271 RESID 106 (T): CA 67.610 67.610 66.685 0.925 RESID 106 (T): CB 68.325 68.325 68.392 -0.067 RESID 106 (T): H 8.273 8.273 7.906 0.367 RESID 107 (K): N 120.049 120.049 121.465 -1.416 RESID 107 (K): HA 3.907 3.907 3.714 0.193 RESID 107 (K): CA 59.455 59.455 58.608 0.847 RESID 107 (K): CB 32.362 32.362 31.520 0.841 RESID 107 (K): H 7.691 7.691 7.704 -0.013 RESID 108 (Q): N 118.375 118.375 118.888 -0.513 RESID 108 (Q): HA 4.018 4.018 4.223 -0.205 RESID 108 (Q): CA 57.983 57.983 58.881 -0.898 RESID 108 (Q): CB 27.655 27.655 28.514 -0.859 RESID 108 (Q): H 7.888 7.888 7.744 0.144 RESID 109 (L): N 118.066 118.066 117.570 0.496 RESID 109 (L): HA 4.182 4.182 4.147 0.035 RESID 109 (L): CA 56.467 56.467 56.835 -0.368 RESID 109 (L): CB 41.810 41.810 41.689 0.121 RESID 109 (L): H 8.269 8.269 7.862 0.407 RESID 110 (A): N 120.909 120.909 121.451 -0.542 RESID 110 (A): HA 4.032 4.032 4.015 0.017 RESID 110 (A): CA 54.240 54.240 54.441 -0.201 RESID 110 (A): CB 18.667 18.667 18.303 0.364 RESID 110 (A): H 8.171 8.171 7.260 0.911 RESID 111 (Y): N 114.611 114.611 116.067 -1.456 RESID 111 (Y): HA 4.642 4.642 4.319 0.323 RESID 111 (Y): CA 57.927 57.927 57.250 0.677 RESID 111 (Y): CB 38.472 38.472 38.672 -0.200 RESID 111 (Y): H 7.763 7.763 7.684 0.079 RESID 112 (G): N 107.916 107.916 107.257 0.659 RESID 112 (G): CA 46.208 46.208 45.114 1.095 RESID 112 (G): H 7.941 7.941 7.717 0.224 RESID 113 (E): N 119.571 119.571 119.981 -0.410 RESID 113 (E): HA 4.390 4.390 4.597 -0.207 RESID 113 (E): CA 56.025 56.025 54.261 1.764 RESID 113 (E): CB 30.403 30.403 31.169 -0.766 RESID 113 (E): H 8.166 8.166 7.953 0.213 RESID 114 (D): N 121.457 121.457 119.413 2.044 RESID 114 (D): HA 4.625 4.625 4.589 0.036 RESID 114 (D): CA 55.075 55.075 53.555 1.520 RESID 114 (D): CB 40.997 40.997 42.122 -1.125 RESID 114 (D): H 8.560 8.560 8.435 0.125 RESID 115 (V): N 120.645 120.645 120.180 0.465 RESID 115 (V): HA 4.079 4.079 4.095 -0.016 RESID 115 (V): CA 63.518 63.518 63.800 -0.281 RESID 115 (V): CB 31.833 31.833 32.919 -1.086 RESID 115 (V): H 8.659 8.659 8.491 0.168 RESID 116 (I): N 120.775 120.775 116.535 4.240 RESID 116 (I): HA 4.663 4.663 4.582 0.081 RESID 116 (I): CA 59.736 59.736 59.813 -0.077 RESID 116 (I): CB 39.798 39.798 41.057 -1.259 RESID 116 (I): H 7.881 7.881 7.576 0.305 RESID 117 (S): N 121.192 121.192 123.811 -2.619 RESID 117 (S): HA 4.641 4.641 4.449 0.192 RESID 117 (S): CA 57.846 57.846 58.171 -0.325 RESID 117 (S): CB 63.962 63.962 62.167 1.795 RESID 117 (S): H 8.767 8.767 8.680 0.087 RESID 118 (K): N 124.317 124.317 125.981 -1.664 RESID 118 (K): HA 4.356 4.356 4.099 0.257 RESID 118 (K): CA 56.537 56.537 57.117 -0.580 RESID 118 (K): CB 33.050 33.050 32.522 0.528 RESID 118 (K): H 8.633 8.633 8.105 0.528 N HA C CA CB H RESID 11 (M): -4.078 -0.178 ----- 0.252 -2.193 0.324 RESID 12 (N): -2.570 -0.041 ----- -0.034 -0.210 -0.066 RESID 13 (S): -2.241 -0.364 ----- 0.545 0.091 -0.270 RESID 14 (Q): -0.982 -0.125 ----- -0.259 -0.657 -0.122 RESID 15 (R): 0.510 -0.340 ----- 0.047 -0.929 0.123 RESID 16 (L): 3.901 -0.303 ----- 0.211 -1.770 -0.121 RESID 17 (I): -0.493 -0.301 ----- -0.012 -0.356 -0.108 RESID 18 (H): -0.698 0.382 ----- -1.729 0.409 0.296 RESID 19 (I): -0.065 0.191 ----- -1.462 -0.527 0.067 RESID 20 (K): -0.795 0.205 ----- -1.004 1.139 0.489 RESID 21 (T): -7.336 0.451 ----- -0.703 1.724 -0.123 RESID 22 (L): -3.408 0.102 ----- -0.212 1.659 0.463 RESID 23 (T): 0.669 -0.078 ----- -0.144 0.260 -0.204 RESID 24 (T): -4.094 0.253 ----- 1.211 1.266 0.736 RESID 25 (P): ----- 0.167 ----- -0.071 -0.356 ----- RESID 26 (N): -1.952 0.200 ----- -1.291 -0.493 -0.163 RESID 27 (E): 4.414 0.187 ----- 0.570 -0.837 0.637 RESID 28 (N): -2.488 0.090 ----- -0.005 -1.014 -0.088 RESID 29 (A): 0.483 1.209 ----- 0.190 2.277 0.743 RESID 30 (L): -1.455 -0.130 ----- -0.300 0.549 -0.081 RESID 31 (K): -3.465 0.494 ----- -0.197 2.137 -0.080 RESID 32 (F): -0.876 0.459 ----- -1.153 0.013 0.695 RESID 33 (L): -2.630 -0.144 ----- 1.278 -0.495 0.506 RESID 34 (S): -3.560 0.222 ----- -1.105 0.409 0.554 RESID 35 (T): -2.459 -0.105 ----- 0.188 0.455 0.051 RESID 36 (D): -2.272 -0.006 ----- 0.862 0.805 0.894 RESID 37 (G): -2.989 ----- ----- 0.101 ----- -0.483 RESID 38 (E): -5.132 0.129 ----- 0.819 0.930 0.084 RESID 39 (M): -2.743 0.399 ----- -1.569 0.074 0.444 RESID 40 (L): -3.546 0.139 ----- 0.458 0.246 0.316 RESID 41 (Q): -0.568 0.105 ----- 0.052 3.214 0.866 RESID 42 (T): -3.176 -0.043 ----- 0.697 -0.246 -0.196 RESID 43 (R): -1.015 0.169 ----- -0.062 -1.230 0.165 RESID 44 (G): 2.375 ----- ----- 0.242 ----- 1.051 RESID 45 (S): 0.504 -0.132 ----- 1.459 -0.272 -0.059 RESID 46 (K): 3.131 -0.251 ----- 1.109 -0.883 0.177 RESID 47 (S): 1.971 0.140 ----- -0.584 1.120 0.143 RESID 48 (I): -3.351 0.361 ----- -1.450 3.397 0.120 RESID 49 (V): -0.708 0.418 ----- -0.190 1.791 -0.035 RESID 50 (I): -2.920 0.182 ----- 0.937 2.406 0.560 RESID 51 (K): 0.298 -0.047 ----- 0.029 0.114 1.520 RESID 52 (N): -0.212 -1.043 ----- 0.529 -1.236 -0.532 RESID 53 (T): -3.282 0.003 ----- -2.462 0.113 -1.024 RESID 54 (D): 1.550 0.237 ----- -0.682 0.097 0.199 RESID 55 (E): 0.156 -0.005 ----- 0.478 0.264 0.254 RESID 56 (N): -1.832 0.131 ----- 0.067 -0.059 0.119 RESID 57 (L): 2.449 0.884 ----- 1.096 0.862 0.336 RESID 58 (I): 3.474 -0.198 ----- 2.182 0.183 1.217 RESID 59 (N): -2.709 0.043 ----- -1.200 -0.612 -0.129 RESID 60 (H): 2.791 -0.058 ----- 2.031 -0.024 0.390 RESID 61 (S): 1.161 0.186 ----- -1.194 -1.003 0.266 RESID 62 (K): 1.626 -0.231 ----- -0.061 -0.949 0.183 RESID 63 (L): -0.244 0.088 ----- 0.071 0.263 0.445 RESID 64 (A): -1.526 -0.164 ----- 0.000 0.288 0.258 RESID 65 (Q): -2.815 0.023 ----- 0.002 -0.011 0.466 RESID 66 (Q): -2.474 -0.052 ----- 0.209 1.062 0.090 RESID 67 (I): -0.652 -0.289 ----- 0.676 -0.833 0.338 RESID 68 (F): -2.947 0.004 ----- -0.251 -0.713 0.329 RESID 69 (L): -2.509 0.227 ----- -0.469 1.109 -0.233 RESID 70 (Q): -1.512 0.141 ----- -1.218 -0.009 0.181 RESID 71 (C): 0.075 0.099 ----- -0.675 -0.708 0.404 RESID 72 (P): ----- -0.096 ----- 0.288 -0.921 ----- RESID 73 (G): -0.161 ----- ----- 0.814 ----- 0.264 RESID 74 (V): -1.465 -0.098 ----- 0.302 -0.262 0.528 RESID 75 (E): 2.027 0.186 ----- -0.261 0.771 0.400 RESID 76 (S): -1.456 0.093 ----- -0.280 0.119 0.600 RESID 77 (L): -5.487 0.284 ----- 0.075 1.345 0.003 RESID 78 (M): -0.086 0.270 ----- -0.452 0.268 0.888 RESID 79 (I): 0.685 -0.346 ----- 2.356 1.521 0.768 RESID 80 (G): 4.247 ----- ----- 1.017 ----- 0.055 RESID 81 (D): 0.128 0.068 ----- -3.008 -1.550 -0.297 RESID 82 (D): 2.772 0.236 ----- -3.852 0.166 0.388 RESID 83 (F): -2.740 -0.105 ----- 0.062 0.604 -0.187 RESID 84 (L): -1.416 0.031 ----- -1.030 2.224 0.248 RESID 85 (T): -0.827 0.450 ----- -0.650 0.463 0.772 RESID 86 (I): -1.823 0.410 ----- -1.570 1.841 0.503 RESID 87 (N): -1.486 0.369 ----- -0.313 -1.482 -0.257 RESID 88 (K): 1.056 0.253 ----- -0.359 1.383 1.292 RESID 89 (D): 0.759 -0.273 ----- 0.940 -0.610 0.425 RESID 90 (R): -1.464 -0.030 ----- -0.157 0.251 -0.185 RESID 91 (M): -0.850 0.257 ----- -2.055 -1.784 1.084 RESID 92 (V): 1.996 0.160 ----- -0.079 0.938 0.072 RESID 93 (H): 1.550 -0.156 ----- 0.139 0.045 0.551 RESID 94 (W): ----- 0.530 ----- -0.319 0.663 ----- RESID 95 (N): ----- 0.200 ----- 0.208 -1.021 ----- RESID 96 (S): 0.845 0.045 ----- 1.136 -0.265 0.309 RESID 97 (I): -6.205 0.343 ----- -0.084 3.766 0.248 RESID 98 (K): -1.096 -0.242 ----- 0.532 -0.145 0.842 RESID 99 (P): ----- -0.077 ----- 0.364 -0.589 ----- RESID 100 (E): -1.414 0.031 ----- -0.142 0.692 -0.323 RESID 101 (I): -2.299 -0.226 ----- -2.098 -1.909 0.183 RESID 102 (I): -1.875 -0.131 ----- 0.485 -0.377 -0.120 RESID 103 (D): 2.408 0.033 ----- 0.469 0.645 0.131 RESID 104 (L): -1.293 0.016 ----- 0.009 0.238 0.456 RESID 105 (L): 0.757 -0.044 ----- -0.747 1.058 0.670 RESID 106 (T): -0.522 -0.271 ----- 0.925 -0.067 0.367 RESID 107 (K): -1.416 0.193 ----- 0.847 0.841 -0.013 RESID 108 (Q): -0.513 -0.205 ----- -0.898 -0.859 0.144 RESID 109 (L): 0.496 0.035 ----- -0.368 0.121 0.407 RESID 110 (A): -0.542 0.017 ----- -0.201 0.364 0.911 RESID 111 (Y): -1.456 0.323 ----- 0.677 -0.200 0.079 RESID 112 (G): 0.659 ----- ----- 1.095 ----- 0.224 RESID 113 (E): -0.410 -0.207 ----- 1.764 -0.766 0.213 RESID 114 (D): 2.044 0.036 ----- 1.520 -1.125 0.125 RESID 115 (V): 0.465 -0.016 ----- -0.281 -1.086 0.168 RESID 116 (I): 4.240 0.081 ----- -0.077 -1.259 0.305 RESID 117 (S): -2.619 0.192 ----- -0.325 1.795 0.087 RESID 118 (K): -1.664 0.257 ----- -0.580 0.528 0.528 DATA CS_STAT_INFO N RMS: 2.388 ppm Count: 103 Average Difference: 0.783 +/- 2.267 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 104 Average Difference: -0.066 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 108 Average Difference: 0.068 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 103 Average Difference: -0.179 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 103 Average Difference: -0.264 +/- 0.405 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.758 -0.078 RESID 11 (M): N 120.918 120.918 120.932 -0.014 RESID 11 (M): HA 4.435 4.435 4.782 -0.347 RESID 11 (M): CA 55.736 55.736 54.290 1.446 RESID 11 (M): CB 32.501 32.501 34.845 -2.344 RESID 11 (M): H 8.289 8.289 8.693 -0.404 RESID 12 (N): N 120.356 120.356 122.979 -2.623 RESID 12 (N): HA 4.758 4.758 4.755 0.003 RESID 12 (N): CA 53.488 53.488 53.110 0.378 RESID 12 (N): CB 38.576 38.576 37.683 0.893 RESID 12 (N): H 8.583 8.583 8.704 -0.121 RESID 13 (S): N 116.582 116.582 118.772 -2.190 RESID 13 (S): HA 4.378 4.378 4.491 -0.113 RESID 13 (S): CA 58.842 58.842 58.538 0.303 RESID 13 (S): CB 63.403 63.403 63.452 -0.049 RESID 13 (S): H 8.319 8.319 8.243 0.076 RESID 14 (Q): N 121.369 121.369 125.360 -3.991 RESID 14 (Q): HA 4.318 4.318 4.570 -0.252 RESID 14 (Q): CA 56.099 56.099 54.905 1.194 RESID 14 (Q): CB 28.944 28.944 30.096 -1.152 RESID 14 (Q): H 8.365 8.365 8.567 -0.202 RESID 15 (R): N 121.565 121.565 120.320 1.245 RESID 15 (R): HA 4.314 4.314 4.401 -0.087 RESID 15 (R): CA 55.888 55.888 55.865 0.023 RESID 15 (R): CB 30.427 30.427 30.296 0.131 RESID 15 (R): H 8.084 8.084 8.383 -0.299 RESID 16 (L): N 123.810 123.810 119.926 3.884 RESID 16 (L): HA 4.343 4.343 4.241 0.102 RESID 16 (L): CA 54.640 54.640 53.301 1.339 RESID 16 (L): CB 42.062 42.062 42.610 -0.548 RESID 16 (L): H 8.254 8.254 7.375 0.879 RESID 17 (I): N 122.996 122.996 118.076 4.920 RESID 17 (I): HA 4.154 4.154 4.104 0.050 RESID 17 (I): CA 60.214 60.214 61.477 -1.263 RESID 17 (I): CB 38.784 38.784 38.116 0.668 RESID 17 (I): H 8.006 8.006 8.456 -0.450 RESID 18 (H): N 126.123 126.123 126.689 -0.566 RESID 18 (H): HA 4.845 4.845 4.706 0.139 RESID 18 (H): CA 55.205 55.205 55.928 -0.723 RESID 18 (H): CB 30.197 30.197 30.584 -0.386 RESID 18 (H): H 9.025 9.025 8.772 0.253 RESID 19 (I): N 124.783 124.783 123.351 1.432 RESID 19 (I): HA 4.990 4.990 4.472 0.518 RESID 19 (I): CA 57.508 57.508 58.838 -1.330 RESID 19 (I): CB 38.350 38.350 38.663 -0.313 RESID 19 (I): H 8.485 8.485 8.492 -0.007 RESID 20 (K): N 128.184 128.184 128.757 -0.573 RESID 20 (K): HA 4.759 4.759 4.597 0.162 RESID 20 (K): CA 54.129 54.129 55.483 -1.354 RESID 20 (K): CB 35.641 35.641 34.447 1.194 RESID 20 (K): H 9.253 9.253 8.760 0.493 RESID 21 (T): N 114.649 114.649 121.151 -6.502 RESID 21 (T): HA 4.930 4.930 4.705 0.225 RESID 21 (T): CA 60.191 60.191 62.201 -2.010 RESID 21 (T): CB 69.966 69.966 69.503 0.463 RESID 21 (T): H 8.232 8.232 8.471 -0.239 RESID 22 (L): N 125.973 125.973 128.613 -2.640 RESID 22 (L): HA 4.679 4.679 4.679 -0.000 RESID 22 (L): CA 53.753 53.753 53.266 0.487 RESID 22 (L): CB 45.134 45.134 44.725 0.409 RESID 22 (L): H 9.156 9.156 8.664 0.492 RESID 23 (T): N 112.582 112.582 113.604 -1.022 RESID 23 (T): HA 4.281 4.281 4.281 0.000 RESID 23 (T): CA 61.474 61.474 62.350 -0.876 RESID 23 (T): CB 69.759 69.759 69.305 0.454 RESID 23 (T): H 7.912 7.912 8.323 -0.411 RESID 24 (T): N 112.952 112.952 115.556 -2.604 RESID 24 (T): HA 5.040 5.040 4.664 0.376 RESID 24 (T): CA 60.000 60.000 58.393 1.607 RESID 24 (T): CB 69.872 69.872 69.820 0.052 RESID 24 (T): H 8.793 8.793 7.797 0.996 RESID 25 (P): HA 4.445 4.445 4.300 0.145 RESID 25 (P): CA 64.322 64.322 63.681 0.641 RESID 25 (P): CB 31.580 31.580 31.988 -0.408 RESID 26 (N): N 115.534 115.534 118.345 -2.811 RESID 26 (N): HA 4.935 4.935 4.748 0.187 RESID 26 (N): CA 51.037 51.037 52.371 -1.334 RESID 26 (N): CB 39.722 39.722 38.917 0.805 RESID 26 (N): H 7.774 7.774 8.326 -0.552 RESID 27 (E): N 127.099 127.099 125.669 1.430 RESID 27 (E): HA 4.410 4.410 4.126 0.284 RESID 27 (E): CA 58.958 58.958 58.944 0.014 RESID 27 (E): CB 29.105 29.105 29.563 -0.458 RESID 27 (E): H 9.428 9.428 8.939 0.489 RESID 28 (N): N 115.176 115.176 118.387 -3.211 RESID 28 (N): HA 4.986 4.986 4.624 0.362 RESID 28 (N): CA 53.784 53.784 54.971 -1.187 RESID 28 (N): CB 38.545 38.545 38.711 -0.166 RESID 28 (N): H 8.591 8.591 8.161 0.430 RESID 29 (A): N 123.317 123.317 121.027 2.290 RESID 29 (A): HA 6.376 6.376 5.530 0.846 RESID 29 (A): CA 51.310 51.310 50.921 0.389 RESID 29 (A): CB 22.158 22.158 21.084 1.074 RESID 29 (A): H 8.210 8.210 7.700 0.510 RESID 30 (L): N 124.426 124.426 121.494 2.932 RESID 30 (L): HA 4.508 4.508 4.265 0.243 RESID 30 (L): CA 53.660 53.660 55.009 -1.349 RESID 30 (L): CB 46.551 46.551 46.091 0.460 RESID 30 (L): H 8.550 8.550 8.168 0.382 RESID 31 (K): N 123.555 123.555 125.811 -2.256 RESID 31 (K): HA 5.139 5.139 4.437 0.702 RESID 31 (K): CA 55.083 55.083 55.719 -0.636 RESID 31 (K): CB 35.171 35.171 33.601 1.570 RESID 31 (K): H 8.169 8.169 7.829 0.340 RESID 32 (F): N 124.529 124.529 124.847 -0.318 RESID 32 (F): HA 4.975 4.975 5.484 -0.509 RESID 32 (F): CA 56.474 56.474 56.190 0.284 RESID 32 (F): CB 40.077 40.077 41.308 -1.231 RESID 32 (F): H 9.634 9.634 8.742 0.892 RESID 33 (L): N 122.712 122.712 125.692 -2.980 RESID 33 (L): HA 5.064 5.064 4.887 0.177 RESID 33 (L): CA 54.387 54.387 53.532 0.855 RESID 33 (L): CB 45.826 45.826 44.770 1.056 RESID 33 (L): H 9.174 9.174 8.984 0.190 RESID 34 (S): N 117.120 117.120 123.830 -6.710 RESID 34 (S): HA 5.116 5.116 4.770 0.346 RESID 34 (S): CA 56.626 56.626 59.122 -2.496 RESID 34 (S): CB 64.053 64.053 63.152 0.901 RESID 34 (S): H 8.979 8.979 8.673 0.306 RESID 35 (T): N 117.097 117.097 116.802 0.295 RESID 35 (T): HA 4.460 4.460 4.434 0.026 RESID 35 (T): CA 62.944 62.944 62.464 0.480 RESID 35 (T): CB 69.779 69.779 69.568 0.211 RESID 35 (T): H 8.646 8.646 8.101 0.545 RESID 36 (D): N 120.039 120.039 123.372 -3.333 RESID 36 (D): HA 4.855 4.855 4.856 -0.001 RESID 36 (D): CA 54.741 54.741 53.655 1.086 RESID 36 (D): CB 41.519 41.519 42.293 -0.774 RESID 36 (D): H 8.711 8.711 7.751 0.960 RESID 37 (G): N 107.015 107.015 106.144 0.871 RESID 37 (G): CA 45.629 45.629 46.070 -0.441 RESID 37 (G): H 8.020 8.020 8.359 -0.339 RESID 38 (E): N 120.021 120.021 120.450 -0.429 RESID 38 (E): HA 4.278 4.278 4.275 0.003 RESID 38 (E): CA 57.143 57.143 56.180 0.963 RESID 38 (E): CB 29.317 29.317 28.039 1.278 RESID 38 (E): H 8.101 8.101 8.305 -0.204 RESID 39 (M): N 121.372 121.372 123.447 -2.075 RESID 39 (M): HA 4.799 4.799 4.467 0.332 RESID 39 (M): CA 54.229 54.229 54.973 -0.744 RESID 39 (M): CB 33.392 33.392 33.668 -0.276 RESID 39 (M): H 8.571 8.571 7.947 0.624 RESID 40 (L): N 121.913 121.913 125.274 -3.361 RESID 40 (L): HA 4.259 4.259 4.154 0.105 RESID 40 (L): CA 57.144 57.144 56.703 0.441 RESID 40 (L): CB 42.426 42.426 42.130 0.296 RESID 40 (L): H 8.572 8.572 8.380 0.192 RESID 41 (Q): N 114.647 114.647 114.930 -0.283 RESID 41 (Q): HA 4.668 4.668 4.489 0.179 RESID 41 (Q): CA 54.397 54.397 54.694 -0.297 RESID 41 (Q): CB 35.290 35.290 31.673 3.617 RESID 41 (Q): H 8.420 8.420 7.583 0.837 RESID 42 (T): N 111.706 111.706 113.495 -1.789 RESID 42 (T): HA 4.038 4.038 4.219 -0.181 RESID 42 (T): CA 63.082 63.082 61.646 1.436 RESID 42 (T): CB 69.264 69.264 69.948 -0.684 RESID 42 (T): H 8.205 8.205 8.316 -0.111 RESID 43 (R): N 126.367 126.367 127.061 -0.694 RESID 43 (R): HA 4.149 4.149 4.177 -0.028 RESID 43 (R): CA 57.433 57.433 57.459 -0.026 RESID 43 (R): CB 28.927 28.927 30.304 -1.377 RESID 43 (R): H 8.885 8.885 8.646 0.239 RESID 44 (G): N 116.299 116.299 114.952 1.347 RESID 44 (G): CA 44.876 44.876 44.858 0.017 RESID 44 (G): H 9.999 9.999 8.615 1.384 RESID 45 (S): N 117.374 117.374 115.447 1.927 RESID 45 (S): HA 4.316 4.316 4.756 -0.440 RESID 45 (S): CA 59.967 59.967 57.621 2.346 RESID 45 (S): CB 63.866 63.866 64.480 -0.614 RESID 45 (S): H 8.034 8.034 8.256 -0.222 RESID 46 (K): N 124.024 124.024 121.552 2.472 RESID 46 (K): HA 4.257 4.257 4.482 -0.225 RESID 46 (K): CA 56.302 56.302 54.833 1.469 RESID 46 (K): CB 32.677 32.677 32.863 -0.186 RESID 46 (K): H 8.560 8.560 8.415 0.145 RESID 47 (S): N 119.851 119.851 117.989 1.862 RESID 47 (S): HA 4.824 4.824 4.515 0.309 RESID 47 (S): CA 57.920 57.920 57.855 0.065 RESID 47 (S): CB 63.770 63.770 63.275 0.495 RESID 47 (S): H 8.663 8.663 8.493 0.170 RESID 48 (I): N 124.054 124.054 126.874 -2.820 RESID 48 (I): HA 4.357 4.357 4.020 0.337 RESID 48 (I): CA 60.112 60.112 61.579 -1.467 RESID 48 (I): CB 41.097 41.097 37.423 3.674 RESID 48 (I): H 8.619 8.619 8.153 0.466 RESID 49 (V): N 128.260 128.260 129.097 -0.837 RESID 49 (V): HA 4.732 4.732 4.578 0.154 RESID 49 (V): CA 62.012 62.012 61.849 0.163 RESID 49 (V): CB 32.611 32.611 31.977 0.633 RESID 49 (V): H 8.498 8.498 8.285 0.213 RESID 50 (I): N 127.715 127.715 130.402 -2.687 RESID 50 (I): HA 4.503 4.503 4.364 0.139 RESID 50 (I): CA 61.490 61.490 60.487 1.003 RESID 50 (I): CB 40.463 40.463 38.232 2.231 RESID 50 (I): H 9.236 9.236 9.084 0.152 RESID 51 (K): N 127.422 127.422 127.556 -0.134 RESID 51 (K): HA 4.660 4.660 4.846 -0.186 RESID 51 (K): CA 55.550 55.550 55.710 -0.160 RESID 51 (K): CB 33.943 33.943 33.855 0.088 RESID 51 (K): H 9.673 9.673 8.033 1.640 RESID 52 (N): N 117.981 117.981 120.078 -2.097 RESID 52 (N): HA 2.748 2.748 3.415 -0.667 RESID 52 (N): CA 55.167 55.167 54.750 0.417 RESID 52 (N): CB 36.383 36.383 37.470 -1.087 RESID 52 (N): H 8.119 8.119 9.014 -0.895 RESID 53 (T): N 105.425 105.425 112.208 -6.783 RESID 53 (T): HA 4.218 4.218 4.197 0.021 RESID 53 (T): CA 60.619 60.619 63.345 -2.726 RESID 53 (T): CB 69.221 69.221 69.294 -0.074 RESID 53 (T): H 6.908 6.908 8.049 -1.141 RESID 54 (D): N 125.547 125.547 124.609 0.938 RESID 54 (D): HA 4.966 4.966 4.778 0.188 RESID 54 (D): CA 53.513 53.513 54.289 -0.776 RESID 54 (D): CB 39.956 39.956 40.088 -0.132 RESID 54 (D): H 7.811 7.811 7.615 0.196 RESID 55 (E): N 123.946 123.946 124.653 -0.707 RESID 55 (E): HA 3.823 3.823 3.810 0.013 RESID 55 (E): CA 60.124 60.124 60.468 -0.344 RESID 55 (E): CB 29.932 29.932 29.857 0.075 RESID 55 (E): H 7.919 7.919 7.713 0.206 RESID 56 (N): N 115.295 115.295 117.578 -2.283 RESID 56 (N): HA 4.554 4.554 4.498 0.056 RESID 56 (N): CA 56.108 56.108 55.901 0.207 RESID 56 (N): CB 38.267 38.267 37.965 0.302 RESID 56 (N): H 8.728 8.728 8.683 0.045 RESID 57 (L): N 120.223 120.223 117.710 2.513 RESID 57 (L): HA 4.235 4.235 4.377 -0.142 RESID 57 (L): CA 57.589 57.589 56.857 0.732 RESID 57 (L): CB 42.912 42.912 42.173 0.739 RESID 57 (L): H 7.621 7.621 7.447 0.174 RESID 58 (I): N 120.489 120.489 117.221 3.268 RESID 58 (I): HA 3.536 3.536 3.900 -0.364 RESID 58 (I): CA 66.339 66.339 64.230 2.109 RESID 58 (I): CB 38.393 38.393 38.356 0.037 RESID 58 (I): H 8.461 8.461 7.758 0.703 RESID 59 (N): N 114.873 114.873 117.935 -3.062 RESID 59 (N): HA 4.478 4.478 4.480 -0.002 RESID 59 (N): CA 54.955 54.955 55.632 -0.676 RESID 59 (N): CB 38.035 38.035 38.462 -0.427 RESID 59 (N): H 7.958 7.958 8.291 -0.333 RESID 60 (H): N 115.059 115.059 115.689 -0.630 RESID 60 (H): HA 4.768 4.768 4.447 0.321 RESID 60 (H): CA 56.337 56.337 58.612 -2.275 RESID 60 (H): CB 29.816 29.816 30.337 -0.521 RESID 60 (H): H 7.633 7.633 7.509 0.124 RESID 61 (S): N 115.447 115.447 113.545 1.902 RESID 61 (S): HA 5.135 5.135 4.869 0.266 RESID 61 (S): CA 56.072 56.072 56.500 -0.428 RESID 61 (S): CB 63.806 63.806 64.497 -0.691 RESID 61 (S): H 7.849 7.849 7.645 0.204 RESID 62 (K): N 132.090 132.090 128.118 3.972 RESID 62 (K): HA 4.044 4.044 4.224 -0.180 RESID 62 (K): CA 59.545 59.545 58.548 0.997 RESID 62 (K): CB 31.539 31.539 31.960 -0.421 RESID 62 (K): H 9.021 9.021 8.837 0.184 RESID 63 (L): N 118.793 118.793 119.037 -0.244 RESID 63 (L): HA 4.126 4.126 3.968 0.158 RESID 63 (L): CA 57.650 57.650 57.838 -0.188 RESID 63 (L): CB 41.779 41.779 41.358 0.422 RESID 63 (L): H 8.567 8.567 8.152 0.415 RESID 64 (A): N 118.752 118.752 119.909 -1.157 RESID 64 (A): HA 3.620 3.620 3.611 0.009 RESID 64 (A): CA 55.057 55.057 54.961 0.096 RESID 64 (A): CB 18.585 18.585 18.243 0.342 RESID 64 (A): H 7.645 7.645 7.337 0.308 RESID 65 (Q): N 115.176 115.176 117.855 -2.679 RESID 65 (Q): HA 3.946 3.946 4.015 -0.069 RESID 65 (Q): CA 59.257 59.257 59.123 0.134 RESID 65 (Q): CB 28.600 28.600 28.521 0.079 RESID 65 (Q): H 8.539 8.539 7.797 0.742 RESID 66 (Q): N 115.801 115.801 118.316 -2.515 RESID 66 (Q): HA 4.066 4.066 4.112 -0.046 RESID 66 (Q): CA 58.560 58.560 57.922 0.638 RESID 66 (Q): CB 29.497 29.497 28.144 1.353 RESID 66 (Q): H 8.125 8.125 7.658 0.467 RESID 67 (I): N 119.874 119.874 120.910 -1.036 RESID 67 (I): HA 3.337 3.337 3.588 -0.251 RESID 67 (I): CA 66.043 66.043 65.383 0.659 RESID 67 (I): CB 36.918 36.918 37.699 -0.781 RESID 67 (I): H 8.281 8.281 7.865 0.416 RESID 68 (F): N 114.873 114.873 117.381 -2.508 RESID 68 (F): HA 4.495 4.495 4.583 -0.088 RESID 68 (F): CA 60.691 60.691 59.976 0.715 RESID 68 (F): CB 37.648 37.648 38.155 -0.507 RESID 68 (F): H 8.255 8.255 8.000 0.255 RESID 69 (L): N 117.763 117.763 120.579 -2.816 RESID 69 (L): HA 4.295 4.295 4.072 0.223 RESID 69 (L): CA 57.336 57.336 57.721 -0.386 RESID 69 (L): CB 43.128 43.128 41.983 1.145 RESID 69 (L): H 7.747 7.747 7.711 0.036 RESID 70 (Q): N 115.040 115.040 117.366 -2.326 RESID 70 (Q): HA 4.312 4.312 4.158 0.154 RESID 70 (Q): CA 57.230 57.230 58.036 -0.806 RESID 70 (Q): CB 30.022 30.022 30.018 0.004 RESID 70 (Q): H 8.308 8.308 8.162 0.146 RESID 71 (C): N 115.881 115.881 118.424 -2.543 RESID 71 (C): HA 4.958 4.958 4.913 0.045 RESID 71 (C): CA 55.401 55.401 55.992 -0.591 RESID 71 (C): CB 28.735 28.735 29.744 -1.010 RESID 71 (C): H 8.242 8.242 7.953 0.289 RESID 72 (P): HA 4.563 4.563 4.676 -0.113 RESID 72 (P): CA 64.009 64.009 63.781 0.228 RESID 72 (P): CB 31.411 31.411 31.870 -0.459 RESID 73 (G): N 106.975 106.975 106.024 0.951 RESID 73 (G): CA 45.278 45.278 44.861 0.417 RESID 73 (G): H 8.657 8.657 7.800 0.857 RESID 74 (V): N 119.448 119.448 121.516 -2.068 RESID 74 (V): HA 3.980 3.980 3.826 0.154 RESID 74 (V): CA 63.801 63.801 64.012 -0.211 RESID 74 (V): CB 31.500 31.500 31.579 -0.079 RESID 74 (V): H 7.747 7.747 7.330 0.417 RESID 75 (E): N 129.063 129.063 126.629 2.434 RESID 75 (E): HA 4.467 4.467 4.250 0.217 RESID 75 (E): CA 58.030 58.030 58.540 -0.510 RESID 75 (E): CB 31.612 31.612 31.036 0.576 RESID 75 (E): H 8.994 8.994 8.502 0.492 RESID 76 (S): N 110.068 110.068 110.389 -0.321 RESID 76 (S): HA 5.283 5.283 5.463 -0.180 RESID 76 (S): CA 57.395 57.395 57.595 -0.200 RESID 76 (S): CB 65.281 65.281 66.599 -1.317 RESID 76 (S): H 8.306 8.306 8.016 0.290 RESID 77 (L): N 117.334 117.334 120.587 -3.253 RESID 77 (L): HA 5.401 5.401 5.030 0.371 RESID 77 (L): CA 53.581 53.581 54.061 -0.480 RESID 77 (L): CB 46.173 46.173 45.890 0.283 RESID 77 (L): H 9.250 9.250 8.979 0.271 RESID 78 (M): N 121.119 121.119 124.501 -3.382 RESID 78 (M): HA 5.367 5.367 4.997 0.370 RESID 78 (M): CA 53.966 53.966 54.236 -0.270 RESID 78 (M): CB 36.374 36.374 34.659 1.715 RESID 78 (M): H 9.333 9.333 8.997 0.336 RESID 79 (I): N 127.512 127.512 128.011 -0.499 RESID 79 (I): HA 3.992 3.992 4.263 -0.271 RESID 79 (I): CA 61.626 61.626 59.611 2.015 RESID 79 (I): CB 38.387 38.387 35.840 2.547 RESID 79 (I): H 9.396 9.396 8.502 0.894 RESID 80 (G): N 117.437 117.437 113.032 4.405 RESID 80 (G): CA 43.610 43.610 42.882 0.728 RESID 80 (G): H 7.916 7.916 7.813 0.103 RESID 81 (D): N 118.860 118.860 119.042 -0.182 RESID 81 (D): HA 4.673 4.673 4.329 0.344 RESID 81 (D): CA 55.034 55.034 58.168 -3.134 RESID 81 (D): CB 39.674 39.674 40.961 -1.287 RESID 81 (D): H 7.983 7.983 8.228 -0.245 RESID 82 (D): N 118.682 118.682 115.626 3.056 RESID 82 (D): HA 4.819 4.819 4.715 0.104 RESID 82 (D): CA 52.138 52.138 55.909 -3.771 RESID 82 (D): CB 40.994 40.994 41.741 -0.747 RESID 82 (D): H 9.164 9.164 8.685 0.479 RESID 83 (F): N 110.898 110.898 114.614 -3.716 RESID 83 (F): HA 5.850 5.850 5.717 0.133 RESID 83 (F): CA 54.965 54.965 54.842 0.124 RESID 83 (F): CB 42.746 42.746 42.199 0.547 RESID 83 (F): H 6.887 6.887 7.207 -0.320 RESID 84 (L): N 121.119 121.119 122.795 -1.676 RESID 84 (L): HA 5.233 5.233 5.193 0.040 RESID 84 (L): CA 52.966 52.966 53.550 -0.584 RESID 84 (L): CB 47.408 47.408 45.299 2.109 RESID 84 (L): H 9.118 9.118 9.195 -0.077 RESID 85 (T): N 125.430 125.430 126.247 -0.817 RESID 85 (T): HA 5.639 5.639 5.047 0.592 RESID 85 (T): CA 61.743 61.743 62.065 -0.322 RESID 85 (T): CB 69.835 69.835 69.424 0.411 RESID 85 (T): H 9.780 9.780 8.994 0.786 RESID 86 (I): N 126.778 126.778 128.375 -1.597 RESID 86 (I): HA 4.711 4.711 4.359 0.352 RESID 86 (I): CA 57.705 57.705 59.790 -2.085 RESID 86 (I): CB 39.344 39.344 37.978 1.366 RESID 86 (I): H 9.151 9.151 8.536 0.615 RESID 87 (N): N 124.785 124.785 125.728 -0.943 RESID 87 (N): HA 6.026 6.026 5.911 0.115 RESID 87 (N): CA 52.032 52.032 52.207 -0.175 RESID 87 (N): CB 39.679 39.679 42.191 -2.512 RESID 87 (N): H 8.680 8.680 8.876 -0.196 RESID 88 (K): N 122.617 122.617 122.802 -0.185 RESID 88 (K): HA 5.239 5.239 4.947 0.292 RESID 88 (K): CA 53.514 53.514 53.244 0.270 RESID 88 (K): CB 36.255 36.255 35.119 1.136 RESID 88 (K): H 9.361 9.361 8.350 1.011 RESID 89 (D): N 121.211 121.211 120.158 1.053 RESID 89 (D): HA 4.461 4.461 4.499 -0.038 RESID 89 (D): CA 53.895 53.895 54.855 -0.960 RESID 89 (D): CB 42.744 42.744 42.669 0.075 RESID 89 (D): H 8.454 8.454 8.233 0.221 RESID 90 (R): N 124.551 124.551 126.021 -1.470 RESID 90 (R): HA 4.074 4.074 4.008 0.066 RESID 90 (R): CA 58.109 58.109 58.481 -0.372 RESID 90 (R): CB 29.895 29.895 30.010 -0.115 RESID 90 (R): H 8.475 8.475 8.710 -0.235 RESID 91 (M): N 115.821 115.821 118.252 -2.431 RESID 91 (M): HA 4.424 4.424 4.121 0.303 RESID 91 (M): CA 55.206 55.206 56.924 -1.718 RESID 91 (M): CB 31.307 31.307 33.169 -1.862 RESID 91 (M): H 8.725 8.725 7.712 1.013 RESID 92 (V): N 119.922 119.922 119.348 0.574 RESID 92 (V): HA 4.106 4.106 3.876 0.230 RESID 92 (V): CA 61.058 61.058 62.737 -1.679 RESID 92 (V): CB 33.144 33.144 32.021 1.123 RESID 92 (V): H 7.348 7.348 7.334 0.014 RESID 93 (H): N 125.619 125.619 125.296 0.323 RESID 93 (H): HA 4.596 4.596 4.530 0.066 RESID 93 (H): CA 55.394 55.394 55.671 -0.277 RESID 93 (H): CB 31.658 31.658 32.556 -0.898 RESID 93 (H): H 8.851 8.851 8.247 0.604 RESID 94 (W): HA 5.000 5.000 4.620 0.380 RESID 94 (W): CA 60.000 60.000 59.477 0.523 RESID 94 (W): CB 30.000 30.000 29.570 0.430 RESID 95 (N): HA 4.697 4.697 4.533 0.164 RESID 95 (N): CA 56.027 56.027 56.087 -0.061 RESID 95 (N): CB 37.151 37.151 38.026 -0.875 RESID 96 (S): N 113.047 113.047 113.604 -0.557 RESID 96 (S): HA 4.628 4.628 4.479 0.149 RESID 96 (S): CA 60.183 60.183 60.606 -0.423 RESID 96 (S): CB 63.901 63.901 63.948 -0.047 RESID 96 (S): H 8.064 8.064 7.995 0.069 RESID 97 (I): N 116.621 116.621 122.428 -5.807 RESID 97 (I): HA 4.642 4.642 3.937 0.705 RESID 97 (I): CA 62.778 62.778 64.037 -1.259 RESID 97 (I): CB 42.427 42.427 38.423 4.004 RESID 97 (I): H 7.705 7.705 7.376 0.329 RESID 98 (K): N 120.198 120.198 120.503 -0.305 RESID 98 (K): HA 4.257 4.257 4.168 0.089 RESID 98 (K): CA 62.713 62.713 62.386 0.327 RESID 98 (K): CB 30.973 30.973 30.323 0.650 RESID 98 (K): H 9.132 9.132 8.521 0.611 RESID 99 (P): HA 4.284 4.284 4.297 -0.013 RESID 99 (P): CA 66.334 66.334 66.029 0.305 RESID 99 (P): CB 30.401 30.401 31.051 -0.650 RESID 100 (E): N 117.097 117.097 119.118 -2.021 RESID 100 (E): HA 4.152 4.152 4.131 0.021 RESID 100 (E): CA 58.819 58.819 59.022 -0.203 RESID 100 (E): CB 29.416 29.416 28.806 0.610 RESID 100 (E): H 7.447 7.447 7.837 -0.390 RESID 101 (I): N 118.326 118.326 120.669 -2.343 RESID 101 (I): HA 3.364 3.364 3.577 -0.213 RESID 101 (I): CA 63.361 63.361 65.392 -2.031 RESID 101 (I): CB 35.849 35.849 37.815 -1.966 RESID 101 (I): H 7.896 7.896 7.885 0.011 RESID 102 (I): N 118.368 118.368 120.069 -1.701 RESID 102 (I): HA 3.408 3.408 3.319 0.089 RESID 102 (I): CA 66.246 66.246 65.611 0.635 RESID 102 (I): CB 37.240 37.240 37.461 -0.221 RESID 102 (I): H 8.243 8.243 8.169 0.074 RESID 103 (D): N 122.381 122.381 120.024 2.357 RESID 103 (D): HA 4.378 4.378 4.284 0.094 RESID 103 (D): CA 57.982 57.982 57.794 0.188 RESID 103 (D): CB 41.534 41.534 40.998 0.536 RESID 103 (D): H 7.900 7.900 7.734 0.166 RESID 104 (L): N 119.007 119.007 120.355 -1.348 RESID 104 (L): HA 3.998 3.998 3.955 0.043 RESID 104 (L): CA 57.739 57.739 57.711 0.028 RESID 104 (L): CB 42.142 42.142 41.856 0.285 RESID 104 (L): H 8.261 8.261 7.928 0.333 RESID 105 (L): N 120.443 120.443 119.637 0.806 RESID 105 (L): HA 3.987 3.987 4.153 -0.166 RESID 105 (L): CA 57.501 57.501 58.029 -0.528 RESID 105 (L): CB 42.087 42.087 41.118 0.969 RESID 105 (L): H 9.022 9.022 8.424 0.598 RESID 106 (T): N 114.821 114.821 114.840 -0.019 RESID 106 (T): HA 3.698 3.698 4.065 -0.367 RESID 106 (T): CA 67.610 67.610 66.478 1.132 RESID 106 (T): CB 68.325 68.325 68.483 -0.158 RESID 106 (T): H 8.273 8.273 7.729 0.544 RESID 107 (K): N 120.049 120.049 120.559 -0.510 RESID 107 (K): HA 3.907 3.907 4.231 -0.324 RESID 107 (K): CA 59.455 59.455 58.807 0.648 RESID 107 (K): CB 32.362 32.362 32.227 0.135 RESID 107 (K): H 7.691 7.691 7.965 -0.274 RESID 108 (Q): N 118.375 118.375 119.825 -1.450 RESID 108 (Q): HA 4.018 4.018 3.952 0.066 RESID 108 (Q): CA 57.983 57.983 59.228 -1.245 RESID 108 (Q): CB 27.655 27.655 28.617 -0.962 RESID 108 (Q): H 7.888 7.888 8.029 -0.141 RESID 109 (L): N 118.066 118.066 118.047 0.019 RESID 109 (L): HA 4.182 4.182 4.224 -0.042 RESID 109 (L): CA 56.467 56.467 55.891 0.576 RESID 109 (L): CB 41.810 41.810 41.613 0.197 RESID 109 (L): H 8.269 8.269 7.995 0.274 RESID 110 (A): N 120.909 120.909 120.351 0.558 RESID 110 (A): HA 4.032 4.032 4.140 -0.108 RESID 110 (A): CA 54.240 54.240 53.997 0.243 RESID 110 (A): CB 18.667 18.667 18.392 0.275 RESID 110 (A): H 8.171 8.171 7.350 0.821 RESID 111 (Y): N 114.611 114.611 118.139 -3.528 RESID 111 (Y): HA 4.642 4.642 4.410 0.232 RESID 111 (Y): CA 57.927 57.927 59.381 -1.454 RESID 111 (Y): CB 38.472 38.472 38.848 -0.376 RESID 111 (Y): H 7.763 7.763 7.992 -0.229 RESID 112 (G): N 107.916 107.916 105.168 2.748 RESID 112 (G): CA 46.208 46.208 45.761 0.447 RESID 112 (G): H 7.941 7.941 8.374 -0.433 RESID 113 (E): N 119.571 119.571 121.162 -1.591 RESID 113 (E): HA 4.390 4.390 4.170 0.220 RESID 113 (E): CA 56.025 56.025 58.115 -2.090 RESID 113 (E): CB 30.403 30.403 30.109 0.294 RESID 113 (E): H 8.166 8.166 8.722 -0.556 RESID 114 (D): N 121.457 121.457 117.674 3.783 RESID 114 (D): HA 4.625 4.625 4.904 -0.279 RESID 114 (D): CA 55.075 55.075 53.478 1.597 RESID 114 (D): CB 40.997 40.997 42.612 -1.615 RESID 114 (D): H 8.560 8.560 8.126 0.434 RESID 115 (V): N 120.645 120.645 122.159 -1.514 RESID 115 (V): HA 4.079 4.079 3.988 0.091 RESID 115 (V): CA 63.518 63.518 63.424 0.094 RESID 115 (V): CB 31.833 31.833 32.726 -0.893 RESID 115 (V): H 8.659 8.659 8.511 0.148 RESID 116 (I): N 120.775 120.775 115.603 5.172 RESID 116 (I): HA 4.663 4.663 4.650 0.013 RESID 116 (I): CA 59.736 59.736 58.703 1.033 RESID 116 (I): CB 39.798 39.798 41.979 -2.181 RESID 116 (I): H 7.881 7.881 7.588 0.293 RESID 117 (S): N 121.192 121.192 120.143 1.049 RESID 117 (S): HA 4.641 4.641 4.503 0.138 RESID 117 (S): CA 57.846 57.846 58.659 -0.813 RESID 117 (S): CB 63.962 63.962 63.544 0.418 RESID 117 (S): H 8.767 8.767 8.738 0.029 RESID 118 (K): N 124.317 124.317 126.171 -1.854 RESID 118 (K): HA 4.356 4.356 4.278 0.078 RESID 118 (K): CA 56.537 56.537 55.500 1.037 RESID 118 (K): CB 33.050 33.050 30.779 2.271 RESID 118 (K): H 8.633 8.633 8.291 0.342 N HA C CA CB H RESID 11 (M): -0.014 -0.347 ----- 1.446 -2.344 -0.404 RESID 12 (N): -2.623 0.003 ----- 0.378 0.893 -0.121 RESID 13 (S): -2.190 -0.113 ----- 0.303 -0.049 0.076 RESID 14 (Q): -3.991 -0.252 ----- 1.194 -1.152 -0.202 RESID 15 (R): 1.245 -0.087 ----- 0.023 0.131 -0.299 RESID 16 (L): 3.884 0.102 ----- 1.339 -0.548 0.879 RESID 17 (I): 4.920 0.050 ----- -1.263 0.668 -0.450 RESID 18 (H): -0.566 0.139 ----- -0.723 -0.386 0.253 RESID 19 (I): 1.432 0.518 ----- -1.330 -0.313 -0.007 RESID 20 (K): -0.573 0.162 ----- -1.354 1.194 0.493 RESID 21 (T): -6.502 0.225 ----- -2.010 0.463 -0.239 RESID 22 (L): -2.640 -0.000 ----- 0.487 0.409 0.492 RESID 23 (T): -1.022 0.000 ----- -0.876 0.454 -0.411 RESID 24 (T): -2.604 0.376 ----- 1.607 0.052 0.996 RESID 25 (P): ----- 0.145 ----- 0.641 -0.408 ----- RESID 26 (N): -2.811 0.187 ----- -1.334 0.805 -0.552 RESID 27 (E): 1.430 0.284 ----- 0.014 -0.458 0.489 RESID 28 (N): -3.211 0.362 ----- -1.187 -0.166 0.430 RESID 29 (A): 2.290 0.846 ----- 0.389 1.074 0.510 RESID 30 (L): 2.932 0.243 ----- -1.349 0.460 0.382 RESID 31 (K): -2.256 0.702 ----- -0.636 1.570 0.340 RESID 32 (F): -0.318 -0.509 ----- 0.284 -1.231 0.892 RESID 33 (L): -2.980 0.177 ----- 0.855 1.056 0.190 RESID 34 (S): -6.710 0.346 ----- -2.496 0.901 0.306 RESID 35 (T): 0.295 0.026 ----- 0.480 0.211 0.545 RESID 36 (D): -3.333 -0.001 ----- 1.086 -0.774 0.960 RESID 37 (G): 0.871 ----- ----- -0.441 ----- -0.339 RESID 38 (E): -0.429 0.003 ----- 0.963 1.278 -0.204 RESID 39 (M): -2.075 0.332 ----- -0.744 -0.276 0.624 RESID 40 (L): -3.361 0.105 ----- 0.441 0.296 0.192 RESID 41 (Q): -0.283 0.179 ----- -0.297 3.617 0.837 RESID 42 (T): -1.789 -0.181 ----- 1.436 -0.684 -0.111 RESID 43 (R): -0.694 -0.028 ----- -0.026 -1.377 0.239 RESID 44 (G): 1.347 ----- ----- 0.017 ----- 1.384 RESID 45 (S): 1.927 -0.440 ----- 2.346 -0.614 -0.222 RESID 46 (K): 2.472 -0.225 ----- 1.469 -0.186 0.145 RESID 47 (S): 1.862 0.309 ----- 0.065 0.495 0.170 RESID 48 (I): -2.820 0.337 ----- -1.467 3.674 0.466 RESID 49 (V): -0.837 0.154 ----- 0.163 0.633 0.213 RESID 50 (I): -2.687 0.139 ----- 1.003 2.231 0.152 RESID 51 (K): -0.134 -0.186 ----- -0.160 0.088 1.640 RESID 52 (N): -2.097 -0.667 ----- 0.417 -1.087 -0.895 RESID 53 (T): -6.783 0.021 ----- -2.726 -0.074 -1.141 RESID 54 (D): 0.938 0.188 ----- -0.776 -0.132 0.196 RESID 55 (E): -0.707 0.013 ----- -0.344 0.075 0.206 RESID 56 (N): -2.283 0.056 ----- 0.207 0.302 0.045 RESID 57 (L): 2.513 -0.142 ----- 0.732 0.739 0.174 RESID 58 (I): 3.268 -0.364 ----- 2.109 0.037 0.703 RESID 59 (N): -3.062 -0.002 ----- -0.676 -0.427 -0.333 RESID 60 (H): -0.630 0.321 ----- -2.275 -0.521 0.124 RESID 61 (S): 1.902 0.266 ----- -0.428 -0.691 0.204 RESID 62 (K): 3.972 -0.180 ----- 0.997 -0.421 0.184 RESID 63 (L): -0.244 0.158 ----- -0.188 0.422 0.415 RESID 64 (A): -1.157 0.009 ----- 0.096 0.342 0.308 RESID 65 (Q): -2.679 -0.069 ----- 0.134 0.079 0.742 RESID 66 (Q): -2.515 -0.046 ----- 0.638 1.353 0.467 RESID 67 (I): -1.036 -0.251 ----- 0.659 -0.781 0.416 RESID 68 (F): -2.508 -0.088 ----- 0.715 -0.507 0.255 RESID 69 (L): -2.816 0.223 ----- -0.386 1.145 0.036 RESID 70 (Q): -2.326 0.154 ----- -0.806 0.004 0.146 RESID 71 (C): -2.543 0.045 ----- -0.591 -1.010 0.289 RESID 72 (P): ----- -0.113 ----- 0.228 -0.459 ----- RESID 73 (G): 0.951 ----- ----- 0.417 ----- 0.857 RESID 74 (V): -2.068 0.154 ----- -0.211 -0.079 0.417 RESID 75 (E): 2.434 0.217 ----- -0.510 0.576 0.492 RESID 76 (S): -0.321 -0.180 ----- -0.200 -1.317 0.290 RESID 77 (L): -3.253 0.371 ----- -0.480 0.283 0.271 RESID 78 (M): -3.382 0.370 ----- -0.270 1.715 0.336 RESID 79 (I): -0.499 -0.271 ----- 2.015 2.547 0.894 RESID 80 (G): 4.405 ----- ----- 0.728 ----- 0.103 RESID 81 (D): -0.182 0.344 ----- -3.134 -1.287 -0.245 RESID 82 (D): 3.056 0.104 ----- -3.771 -0.747 0.479 RESID 83 (F): -3.716 0.133 ----- 0.124 0.547 -0.320 RESID 84 (L): -1.676 0.040 ----- -0.584 2.109 -0.077 RESID 85 (T): -0.817 0.592 ----- -0.322 0.411 0.786 RESID 86 (I): -1.597 0.352 ----- -2.085 1.366 0.615 RESID 87 (N): -0.943 0.115 ----- -0.175 -2.512 -0.196 RESID 88 (K): -0.185 0.292 ----- 0.270 1.136 1.011 RESID 89 (D): 1.053 -0.038 ----- -0.960 0.075 0.221 RESID 90 (R): -1.470 0.066 ----- -0.372 -0.115 -0.235 RESID 91 (M): -2.431 0.303 ----- -1.718 -1.862 1.013 RESID 92 (V): 0.574 0.230 ----- -1.679 1.123 0.014 RESID 93 (H): 0.323 0.066 ----- -0.277 -0.898 0.604 RESID 94 (W): ----- 0.380 ----- 0.523 0.430 ----- RESID 95 (N): ----- 0.164 ----- -0.061 -0.875 ----- RESID 96 (S): -0.557 0.149 ----- -0.423 -0.047 0.069 RESID 97 (I): -5.807 0.705 ----- -1.259 4.004 0.329 RESID 98 (K): -0.305 0.089 ----- 0.327 0.650 0.611 RESID 99 (P): ----- -0.013 ----- 0.305 -0.650 ----- RESID 100 (E): -2.021 0.021 ----- -0.203 0.610 -0.390 RESID 101 (I): -2.343 -0.213 ----- -2.031 -1.966 0.011 RESID 102 (I): -1.701 0.089 ----- 0.635 -0.221 0.074 RESID 103 (D): 2.357 0.094 ----- 0.188 0.536 0.166 RESID 104 (L): -1.348 0.043 ----- 0.028 0.285 0.333 RESID 105 (L): 0.806 -0.166 ----- -0.528 0.969 0.598 RESID 106 (T): -0.019 -0.367 ----- 1.132 -0.158 0.544 RESID 107 (K): -0.510 -0.324 ----- 0.648 0.135 -0.274 RESID 108 (Q): -1.450 0.066 ----- -1.245 -0.962 -0.141 RESID 109 (L): 0.019 -0.042 ----- 0.576 0.197 0.274 RESID 110 (A): 0.558 -0.108 ----- 0.243 0.275 0.821 RESID 111 (Y): -3.528 0.232 ----- -1.454 -0.376 -0.229 RESID 112 (G): 2.748 ----- ----- 0.447 ----- -0.433 RESID 113 (E): -1.591 0.220 ----- -2.090 0.294 -0.556 RESID 114 (D): 3.783 -0.279 ----- 1.597 -1.615 0.434 RESID 115 (V): -1.514 0.091 ----- 0.094 -0.893 0.148 RESID 116 (I): 5.172 0.013 ----- 1.033 -2.181 0.293 RESID 117 (S): 1.049 0.138 ----- -0.813 0.418 0.029 RESID 118 (K): -1.854 0.078 ----- 1.037 2.271 0.342 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 103 Average Difference: 0.691 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 104 Average Difference: -0.076 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 108 Average Difference: 0.148 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 103 Average Difference: -0.139 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 103 Average Difference: -0.230 +/- 0.455 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.674 0.006 RESID 11 (M): N 120.918 120.918 125.384 -4.466 RESID 11 (M): HA 4.435 4.435 4.482 -0.047 RESID 11 (M): CA 55.736 55.736 55.243 0.493 RESID 11 (M): CB 32.501 32.501 32.359 0.142 RESID 11 (M): H 8.289 8.289 8.322 -0.034 RESID 12 (N): N 120.356 120.356 124.672 -4.316 RESID 12 (N): HA 4.758 4.758 4.842 -0.084 RESID 12 (N): CA 53.488 53.488 52.897 0.591 RESID 12 (N): CB 38.576 38.576 37.946 0.630 RESID 12 (N): H 8.583 8.583 8.812 -0.229 RESID 13 (S): N 116.582 116.582 119.071 -2.489 RESID 13 (S): HA 4.378 4.378 4.403 -0.025 RESID 13 (S): CA 58.842 58.842 58.617 0.225 RESID 13 (S): CB 63.403 63.403 62.823 0.580 RESID 13 (S): H 8.319 8.319 8.392 -0.073 RESID 14 (Q): N 121.369 121.369 125.365 -3.996 RESID 14 (Q): HA 4.318 4.318 4.465 -0.147 RESID 14 (Q): CA 56.099 56.099 54.395 1.704 RESID 14 (Q): CB 28.944 28.944 28.880 0.064 RESID 14 (Q): H 8.365 8.365 8.032 0.333 RESID 15 (R): N 121.565 121.565 124.559 -2.994 RESID 15 (R): HA 4.314 4.314 4.308 0.006 RESID 15 (R): CA 55.888 55.888 56.307 -0.419 RESID 15 (R): CB 30.427 30.427 30.129 0.298 RESID 15 (R): H 8.084 8.084 8.532 -0.448 RESID 16 (L): N 123.810 123.810 123.201 0.609 RESID 16 (L): HA 4.343 4.343 4.684 -0.341 RESID 16 (L): CA 54.640 54.640 52.904 1.736 RESID 16 (L): CB 42.062 42.062 44.960 -2.898 RESID 16 (L): H 8.254 8.254 8.288 -0.034 RESID 17 (I): N 122.996 122.996 121.802 1.194 RESID 17 (I): HA 4.154 4.154 3.795 0.359 RESID 17 (I): CA 60.214 60.214 61.366 -1.152 RESID 17 (I): CB 38.784 38.784 37.503 1.281 RESID 17 (I): H 8.006 8.006 8.312 -0.306 RESID 18 (H): N 126.123 126.123 126.529 -0.406 RESID 18 (H): HA 4.845 4.845 4.474 0.371 RESID 18 (H): CA 55.205 55.205 56.310 -1.105 RESID 18 (H): CB 30.197 30.197 30.129 0.068 RESID 18 (H): H 9.025 9.025 8.000 1.025 RESID 19 (I): N 124.783 124.783 125.193 -0.410 RESID 19 (I): HA 4.990 4.990 4.602 0.388 RESID 19 (I): CA 57.508 57.508 58.921 -1.413 RESID 19 (I): CB 38.350 38.350 39.094 -0.744 RESID 19 (I): H 8.485 8.485 8.322 0.163 RESID 20 (K): N 128.184 128.184 129.112 -0.928 RESID 20 (K): HA 4.759 4.759 4.617 0.142 RESID 20 (K): CA 54.129 54.129 54.547 -0.417 RESID 20 (K): CB 35.641 35.641 33.226 2.415 RESID 20 (K): H 9.253 9.253 9.098 0.155 RESID 21 (T): N 114.649 114.649 123.050 -8.401 RESID 21 (T): HA 4.930 4.930 4.462 0.468 RESID 21 (T): CA 60.191 60.191 62.403 -2.212 RESID 21 (T): CB 69.966 69.966 69.023 0.943 RESID 21 (T): H 8.232 8.232 8.544 -0.312 RESID 22 (L): N 125.973 125.973 129.740 -3.767 RESID 22 (L): HA 4.679 4.679 4.657 0.022 RESID 22 (L): CA 53.753 53.753 53.311 0.442 RESID 22 (L): CB 45.134 45.134 45.307 -0.173 RESID 22 (L): H 9.156 9.156 8.776 0.380 RESID 23 (T): N 112.582 112.582 113.980 -1.398 RESID 23 (T): HA 4.281 4.281 4.333 -0.052 RESID 23 (T): CA 61.474 61.474 61.869 -0.395 RESID 23 (T): CB 69.759 69.759 69.681 0.078 RESID 23 (T): H 7.912 7.912 8.363 -0.451 RESID 24 (T): N 112.952 112.952 113.952 -1.000 RESID 24 (T): HA 5.040 5.040 4.759 0.281 RESID 24 (T): CA 60.000 60.000 58.646 1.354 RESID 24 (T): CB 69.872 69.872 69.932 -0.060 RESID 24 (T): H 8.793 8.793 8.153 0.640 RESID 25 (P): HA 4.445 4.445 4.208 0.237 RESID 25 (P): CA 64.322 64.322 64.326 -0.004 RESID 25 (P): CB 31.580 31.580 31.906 -0.326 RESID 26 (N): N 115.534 115.534 118.683 -3.149 RESID 26 (N): HA 4.935 4.935 4.842 0.093 RESID 26 (N): CA 51.037 51.037 52.042 -1.005 RESID 26 (N): CB 39.722 39.722 39.134 0.588 RESID 26 (N): H 7.774 7.774 8.432 -0.658 RESID 27 (E): N 127.099 127.099 124.174 2.925 RESID 27 (E): HA 4.410 4.410 4.166 0.244 RESID 27 (E): CA 58.958 58.958 58.920 0.038 RESID 27 (E): CB 29.105 29.105 29.457 -0.352 RESID 27 (E): H 9.428 9.428 9.014 0.414 RESID 28 (N): N 115.176 115.176 117.292 -2.116 RESID 28 (N): HA 4.986 4.986 4.657 0.329 RESID 28 (N): CA 53.784 53.784 55.869 -2.085 RESID 28 (N): CB 38.545 38.545 38.430 0.115 RESID 28 (N): H 8.591 8.591 8.624 -0.033 RESID 29 (A): N 123.317 123.317 120.396 2.921 RESID 29 (A): HA 6.376 6.376 5.666 0.710 RESID 29 (A): CA 51.310 51.310 50.346 0.964 RESID 29 (A): CB 22.158 22.158 21.696 0.462 RESID 29 (A): H 8.210 8.210 7.452 0.758 RESID 30 (L): N 124.426 124.426 120.374 4.052 RESID 30 (L): HA 4.508 4.508 4.201 0.307 RESID 30 (L): CA 53.660 53.660 55.132 -1.472 RESID 30 (L): CB 46.551 46.551 45.828 0.723 RESID 30 (L): H 8.550 8.550 8.137 0.413 RESID 31 (K): N 123.555 123.555 127.088 -3.533 RESID 31 (K): HA 5.139 5.139 4.991 0.148 RESID 31 (K): CA 55.083 55.083 55.254 -0.171 RESID 31 (K): CB 35.171 35.171 33.525 1.646 RESID 31 (K): H 8.169 8.169 8.115 0.054 RESID 32 (F): N 124.529 124.529 125.695 -1.166 RESID 32 (F): HA 4.975 4.975 4.936 0.039 RESID 32 (F): CA 56.474 56.474 56.952 -0.478 RESID 32 (F): CB 40.077 40.077 40.194 -0.117 RESID 32 (F): H 9.634 9.634 8.591 1.043 RESID 33 (L): N 122.712 122.712 126.686 -3.974 RESID 33 (L): HA 5.064 5.064 4.922 0.142 RESID 33 (L): CA 54.387 54.387 53.109 1.278 RESID 33 (L): CB 45.826 45.826 45.860 -0.034 RESID 33 (L): H 9.174 9.174 8.911 0.263 RESID 34 (S): N 117.120 117.120 121.742 -4.622 RESID 34 (S): HA 5.116 5.116 4.813 0.303 RESID 34 (S): CA 56.626 56.626 58.072 -1.446 RESID 34 (S): CB 64.053 64.053 63.420 0.633 RESID 34 (S): H 8.979 8.979 8.321 0.658 RESID 35 (T): N 117.097 117.097 115.904 1.193 RESID 35 (T): HA 4.460 4.460 4.522 -0.062 RESID 35 (T): CA 62.944 62.944 62.015 0.929 RESID 35 (T): CB 69.779 69.779 69.579 0.200 RESID 35 (T): H 8.646 8.646 8.270 0.376 RESID 36 (D): N 120.039 120.039 121.277 -1.238 RESID 36 (D): HA 4.855 4.855 4.595 0.260 RESID 36 (D): CA 54.741 54.741 55.548 -0.807 RESID 36 (D): CB 41.519 41.519 41.019 0.500 RESID 36 (D): H 8.711 8.711 7.809 0.902 RESID 37 (G): N 107.015 107.015 106.080 0.935 RESID 37 (G): CA 45.629 45.629 44.893 0.736 RESID 37 (G): H 8.020 8.020 8.250 -0.230 RESID 38 (E): N 120.021 120.021 119.887 0.134 RESID 38 (E): HA 4.278 4.278 4.375 -0.097 RESID 38 (E): CA 57.143 57.143 56.246 0.897 RESID 38 (E): CB 29.317 29.317 30.628 -1.311 RESID 38 (E): H 8.101 8.101 8.266 -0.165 RESID 39 (M): N 121.372 121.372 122.339 -0.967 RESID 39 (M): HA 4.799 4.799 4.648 0.151 RESID 39 (M): CA 54.229 54.229 54.451 -0.222 RESID 39 (M): CB 33.392 33.392 34.649 -1.257 RESID 39 (M): H 8.571 8.571 8.472 0.099 RESID 40 (L): N 121.913 121.913 124.073 -2.160 RESID 40 (L): HA 4.259 4.259 4.369 -0.110 RESID 40 (L): CA 57.144 57.144 56.042 1.102 RESID 40 (L): CB 42.426 42.426 42.647 -0.221 RESID 40 (L): H 8.572 8.572 8.509 0.063 RESID 41 (Q): N 114.647 114.647 115.386 -0.739 RESID 41 (Q): HA 4.668 4.668 4.926 -0.258 RESID 41 (Q): CA 54.397 54.397 54.643 -0.246 RESID 41 (Q): CB 35.290 35.290 31.779 3.511 RESID 41 (Q): H 8.420 8.420 7.566 0.854 RESID 42 (T): N 111.706 111.706 115.644 -3.938 RESID 42 (T): HA 4.038 4.038 4.245 -0.207 RESID 42 (T): CA 63.082 63.082 63.091 -0.009 RESID 42 (T): CB 69.264 69.264 68.673 0.591 RESID 42 (T): H 8.205 8.205 8.434 -0.229 RESID 43 (R): N 126.367 126.367 119.687 6.680 RESID 43 (R): HA 4.149 4.149 3.985 0.164 RESID 43 (R): CA 57.433 57.433 56.483 0.950 RESID 43 (R): CB 28.927 28.927 28.005 0.922 RESID 43 (R): H 8.885 8.885 8.020 0.865 RESID 44 (G): N 116.299 116.299 108.977 7.322 RESID 44 (G): CA 44.876 44.876 45.117 -0.241 RESID 44 (G): H 9.999 9.999 8.365 1.634 RESID 45 (S): N 117.374 117.374 115.300 2.074 RESID 45 (S): HA 4.316 4.316 4.965 -0.649 RESID 45 (S): CA 59.967 59.967 57.097 2.869 RESID 45 (S): CB 63.866 63.866 64.368 -0.502 RESID 45 (S): H 8.034 8.034 8.337 -0.303 RESID 46 (K): N 124.024 124.024 121.046 2.978 RESID 46 (K): HA 4.257 4.257 4.575 -0.318 RESID 46 (K): CA 56.302 56.302 55.493 0.808 RESID 46 (K): CB 32.677 32.677 32.849 -0.172 RESID 46 (K): H 8.560 8.560 8.286 0.274 RESID 47 (S): N 119.851 119.851 116.271 3.580 RESID 47 (S): HA 4.824 4.824 4.682 0.142 RESID 47 (S): CA 57.920 57.920 58.489 -0.569 RESID 47 (S): CB 63.770 63.770 62.739 1.031 RESID 47 (S): H 8.663 8.663 8.406 0.257 RESID 48 (I): N 124.054 124.054 128.552 -4.498 RESID 48 (I): HA 4.357 4.357 3.948 0.409 RESID 48 (I): CA 60.112 60.112 61.453 -1.341 RESID 48 (I): CB 41.097 41.097 37.412 3.685 RESID 48 (I): H 8.619 8.619 8.153 0.466 RESID 49 (V): N 128.260 128.260 129.305 -1.045 RESID 49 (V): HA 4.732 4.732 4.583 0.149 RESID 49 (V): CA 62.012 62.012 62.379 -0.367 RESID 49 (V): CB 32.611 32.611 31.861 0.750 RESID 49 (V): H 8.498 8.498 8.250 0.248 RESID 50 (I): N 127.715 127.715 130.718 -3.003 RESID 50 (I): HA 4.503 4.503 4.384 0.119 RESID 50 (I): CA 61.490 61.490 60.401 1.089 RESID 50 (I): CB 40.463 40.463 37.935 2.528 RESID 50 (I): H 9.236 9.236 8.946 0.290 RESID 51 (K): N 127.422 127.422 127.512 -0.090 RESID 51 (K): HA 4.660 4.660 4.805 -0.145 RESID 51 (K): CA 55.550 55.550 55.479 0.071 RESID 51 (K): CB 33.943 33.943 34.044 -0.100 RESID 51 (K): H 9.673 9.673 8.638 1.035 RESID 52 (N): N 117.981 117.981 121.533 -3.552 RESID 52 (N): HA 2.748 2.748 3.375 -0.627 RESID 52 (N): CA 55.167 55.167 55.068 0.099 RESID 52 (N): CB 36.383 36.383 37.349 -0.966 RESID 52 (N): H 8.119 8.119 8.693 -0.574 RESID 53 (T): N 105.425 105.425 110.632 -5.207 RESID 53 (T): HA 4.218 4.218 4.105 0.113 RESID 53 (T): CA 60.619 60.619 63.870 -3.251 RESID 53 (T): CB 69.221 69.221 68.808 0.412 RESID 53 (T): H 6.908 6.908 8.065 -1.157 RESID 54 (D): N 125.547 125.547 124.416 1.131 RESID 54 (D): HA 4.966 4.966 4.786 0.180 RESID 54 (D): CA 53.513 53.513 54.484 -0.971 RESID 54 (D): CB 39.956 39.956 40.122 -0.166 RESID 54 (D): H 7.811 7.811 7.666 0.145 RESID 55 (E): N 123.946 123.946 124.274 -0.328 RESID 55 (E): HA 3.823 3.823 3.943 -0.120 RESID 55 (E): CA 60.124 60.124 59.462 0.662 RESID 55 (E): CB 29.932 29.932 29.954 -0.023 RESID 55 (E): H 7.919 7.919 7.783 0.136 RESID 56 (N): N 115.295 115.295 117.916 -2.621 RESID 56 (N): HA 4.554 4.554 4.483 0.071 RESID 56 (N): CA 56.108 56.108 55.847 0.261 RESID 56 (N): CB 38.267 38.267 37.127 1.140 RESID 56 (N): H 8.728 8.728 8.673 0.055 RESID 57 (L): N 120.223 120.223 120.980 -0.757 RESID 57 (L): HA 4.235 4.235 4.355 -0.120 RESID 57 (L): CA 57.589 57.589 57.208 0.381 RESID 57 (L): CB 42.912 42.912 41.928 0.984 RESID 57 (L): H 7.621 7.621 7.411 0.210 RESID 58 (I): N 120.489 120.489 120.544 -0.055 RESID 58 (I): HA 3.536 3.536 3.769 -0.233 RESID 58 (I): CA 66.339 66.339 65.109 1.230 RESID 58 (I): CB 38.393 38.393 37.879 0.514 RESID 58 (I): H 8.461 8.461 7.555 0.906 RESID 59 (N): N 114.873 114.873 116.798 -1.925 RESID 59 (N): HA 4.478 4.478 4.473 0.005 RESID 59 (N): CA 54.955 54.955 55.270 -0.315 RESID 59 (N): CB 38.035 38.035 38.142 -0.107 RESID 59 (N): H 7.958 7.958 8.516 -0.558 RESID 60 (H): N 115.059 115.059 117.313 -2.254 RESID 60 (H): HA 4.768 4.768 4.476 0.292 RESID 60 (H): CA 56.337 56.337 59.147 -2.810 RESID 60 (H): CB 29.816 29.816 30.767 -0.951 RESID 60 (H): H 7.633 7.633 7.588 0.045 RESID 61 (S): N 115.447 115.447 112.983 2.464 RESID 61 (S): HA 5.135 5.135 5.172 -0.037 RESID 61 (S): CA 56.072 56.072 55.700 0.372 RESID 61 (S): CB 63.806 63.806 63.154 0.652 RESID 61 (S): H 7.849 7.849 7.996 -0.147 RESID 62 (K): N 132.090 132.090 127.280 4.810 RESID 62 (K): HA 4.044 4.044 4.180 -0.136 RESID 62 (K): CA 59.545 59.545 59.176 0.368 RESID 62 (K): CB 31.539 31.539 32.188 -0.649 RESID 62 (K): H 9.021 9.021 8.697 0.324 RESID 63 (L): N 118.793 118.793 119.556 -0.763 RESID 63 (L): HA 4.126 4.126 3.996 0.130 RESID 63 (L): CA 57.650 57.650 58.102 -0.452 RESID 63 (L): CB 41.779 41.779 41.647 0.132 RESID 63 (L): H 8.567 8.567 8.188 0.379 RESID 64 (A): N 118.752 118.752 120.631 -1.879 RESID 64 (A): HA 3.620 3.620 3.665 -0.045 RESID 64 (A): CA 55.057 55.057 55.042 0.015 RESID 64 (A): CB 18.585 18.585 18.304 0.281 RESID 64 (A): H 7.645 7.645 7.902 -0.257 RESID 65 (Q): N 115.176 115.176 118.052 -2.876 RESID 65 (Q): HA 3.946 3.946 3.991 -0.045 RESID 65 (Q): CA 59.257 59.257 59.202 0.055 RESID 65 (Q): CB 28.600 28.600 28.486 0.114 RESID 65 (Q): H 8.539 8.539 7.769 0.770 RESID 66 (Q): N 115.801 115.801 118.382 -2.581 RESID 66 (Q): HA 4.066 4.066 4.100 -0.034 RESID 66 (Q): CA 58.560 58.560 58.324 0.236 RESID 66 (Q): CB 29.497 29.497 28.390 1.107 RESID 66 (Q): H 8.125 8.125 7.644 0.481 RESID 67 (I): N 119.874 119.874 120.407 -0.533 RESID 67 (I): HA 3.337 3.337 3.555 -0.218 RESID 67 (I): CA 66.043 66.043 65.441 0.602 RESID 67 (I): CB 36.918 36.918 37.691 -0.773 RESID 67 (I): H 8.281 8.281 8.076 0.205 RESID 68 (F): N 114.873 114.873 117.613 -2.740 RESID 68 (F): HA 4.495 4.495 4.516 -0.021 RESID 68 (F): CA 60.691 60.691 60.531 0.160 RESID 68 (F): CB 37.648 37.648 38.275 -0.627 RESID 68 (F): H 8.255 8.255 7.936 0.319 RESID 69 (L): N 117.763 117.763 120.216 -2.453 RESID 69 (L): HA 4.295 4.295 4.121 0.174 RESID 69 (L): CA 57.336 57.336 57.642 -0.306 RESID 69 (L): CB 43.128 43.128 42.062 1.065 RESID 69 (L): H 7.747 7.747 7.784 -0.037 RESID 70 (Q): N 115.040 115.040 116.728 -1.688 RESID 70 (Q): HA 4.312 4.312 4.231 0.081 RESID 70 (Q): CA 57.230 57.230 57.386 -0.156 RESID 70 (Q): CB 30.022 30.022 30.028 -0.006 RESID 70 (Q): H 8.308 8.308 8.242 0.066 RESID 71 (C): N 115.881 115.881 119.002 -3.121 RESID 71 (C): HA 4.958 4.958 4.926 0.032 RESID 71 (C): CA 55.401 55.401 55.755 -0.354 RESID 71 (C): CB 28.735 28.735 30.577 -1.842 RESID 71 (C): H 8.242 8.242 7.804 0.438 RESID 72 (P): HA 4.563 4.563 4.607 -0.044 RESID 72 (P): CA 64.009 64.009 64.013 -0.004 RESID 72 (P): CB 31.411 31.411 32.268 -0.857 RESID 73 (G): N 106.975 106.975 106.787 0.188 RESID 73 (G): CA 45.278 45.278 44.997 0.281 RESID 73 (G): H 8.657 8.657 7.724 0.933 RESID 74 (V): N 119.448 119.448 121.511 -2.063 RESID 74 (V): HA 3.980 3.980 3.990 -0.010 RESID 74 (V): CA 63.801 63.801 63.439 0.362 RESID 74 (V): CB 31.500 31.500 31.763 -0.263 RESID 74 (V): H 7.747 7.747 7.228 0.519 RESID 75 (E): N 129.063 129.063 125.972 3.091 RESID 75 (E): HA 4.467 4.467 4.358 0.109 RESID 75 (E): CA 58.030 58.030 57.225 0.805 RESID 75 (E): CB 31.612 31.612 31.107 0.505 RESID 75 (E): H 8.994 8.994 8.540 0.454 RESID 76 (S): N 110.068 110.068 112.834 -2.766 RESID 76 (S): HA 5.283 5.283 5.377 -0.094 RESID 76 (S): CA 57.395 57.395 58.000 -0.605 RESID 76 (S): CB 65.281 65.281 66.563 -1.282 RESID 76 (S): H 8.306 8.306 7.988 0.318 RESID 77 (L): N 117.334 117.334 120.717 -3.383 RESID 77 (L): HA 5.401 5.401 4.864 0.537 RESID 77 (L): CA 53.581 53.581 53.927 -0.346 RESID 77 (L): CB 46.173 46.173 45.569 0.604 RESID 77 (L): H 9.250 9.250 9.012 0.238 RESID 78 (M): N 121.119 121.119 123.542 -2.423 RESID 78 (M): HA 5.367 5.367 4.848 0.519 RESID 78 (M): CA 53.966 53.966 54.208 -0.242 RESID 78 (M): CB 36.374 36.374 34.721 1.653 RESID 78 (M): H 9.333 9.333 8.938 0.395 RESID 79 (I): N 127.512 127.512 127.115 0.397 RESID 79 (I): HA 3.992 3.992 4.285 -0.293 RESID 79 (I): CA 61.626 61.626 59.117 2.509 RESID 79 (I): CB 38.387 38.387 37.760 0.628 RESID 79 (I): H 9.396 9.396 8.353 1.043 RESID 80 (G): N 117.437 117.437 113.008 4.429 RESID 80 (G): CA 43.610 43.610 43.004 0.606 RESID 80 (G): H 7.916 7.916 7.706 0.210 RESID 81 (D): N 118.860 118.860 118.083 0.777 RESID 81 (D): HA 4.673 4.673 4.456 0.217 RESID 81 (D): CA 55.034 55.034 58.258 -3.224 RESID 81 (D): CB 39.674 39.674 41.438 -1.764 RESID 81 (D): H 7.983 7.983 8.523 -0.540 RESID 82 (D): N 118.682 118.682 115.646 3.036 RESID 82 (D): HA 4.819 4.819 4.623 0.196 RESID 82 (D): CA 52.138 52.138 55.543 -3.405 RESID 82 (D): CB 40.994 40.994 42.002 -1.008 RESID 82 (D): H 9.164 9.164 8.486 0.678 RESID 83 (F): N 110.898 110.898 114.911 -4.013 RESID 83 (F): HA 5.850 5.850 5.010 0.840 RESID 83 (F): CA 54.965 54.965 54.897 0.068 RESID 83 (F): CB 42.746 42.746 41.154 1.592 RESID 83 (F): H 6.887 6.887 7.589 -0.702 RESID 84 (L): N 121.119 121.119 121.023 0.096 RESID 84 (L): HA 5.233 5.233 5.058 0.175 RESID 84 (L): CA 52.966 52.966 53.181 -0.215 RESID 84 (L): CB 47.408 47.408 46.332 1.076 RESID 84 (L): H 9.118 9.118 8.563 0.555 RESID 85 (T): N 125.430 125.430 122.643 2.787 RESID 85 (T): HA 5.639 5.639 5.036 0.603 RESID 85 (T): CA 61.743 61.743 61.874 -0.131 RESID 85 (T): CB 69.835 69.835 70.452 -0.617 RESID 85 (T): H 9.780 9.780 8.763 1.017 RESID 86 (I): N 126.778 126.778 127.405 -0.627 RESID 86 (I): HA 4.711 4.711 4.396 0.315 RESID 86 (I): CA 57.705 57.705 59.407 -1.702 RESID 86 (I): CB 39.344 39.344 38.313 1.031 RESID 86 (I): H 9.151 9.151 8.898 0.253 RESID 87 (N): N 124.785 124.785 125.144 -0.359 RESID 87 (N): HA 6.026 6.026 6.171 -0.145 RESID 87 (N): CA 52.032 52.032 52.210 -0.178 RESID 87 (N): CB 39.679 39.679 42.320 -2.641 RESID 87 (N): H 8.680 8.680 8.940 -0.260 RESID 88 (K): N 122.617 122.617 123.330 -0.713 RESID 88 (K): HA 5.239 5.239 4.838 0.401 RESID 88 (K): CA 53.514 53.514 53.377 0.137 RESID 88 (K): CB 36.255 36.255 35.063 1.192 RESID 88 (K): H 9.361 9.361 8.601 0.760 RESID 89 (D): N 121.211 121.211 120.811 0.400 RESID 89 (D): HA 4.461 4.461 4.755 -0.294 RESID 89 (D): CA 53.895 53.895 54.155 -0.260 RESID 89 (D): CB 42.744 42.744 43.077 -0.333 RESID 89 (D): H 8.454 8.454 8.270 0.184 RESID 90 (R): N 124.551 124.551 124.660 -0.109 RESID 90 (R): HA 4.074 4.074 3.905 0.169 RESID 90 (R): CA 58.109 58.109 58.801 -0.692 RESID 90 (R): CB 29.895 29.895 29.799 0.096 RESID 90 (R): H 8.475 8.475 8.824 -0.349 RESID 91 (M): N 115.821 115.821 114.781 1.040 RESID 91 (M): HA 4.424 4.424 4.334 0.090 RESID 91 (M): CA 55.206 55.206 56.609 -1.403 RESID 91 (M): CB 31.307 31.307 33.450 -2.143 RESID 91 (M): H 8.725 8.725 7.752 0.973 RESID 92 (V): N 119.922 119.922 120.841 -0.919 RESID 92 (V): HA 4.106 4.106 3.910 0.196 RESID 92 (V): CA 61.058 61.058 61.923 -0.865 RESID 92 (V): CB 33.144 33.144 31.931 1.213 RESID 92 (V): H 7.348 7.348 7.232 0.116 RESID 93 (H): N 125.619 125.619 125.649 -0.030 RESID 93 (H): HA 4.596 4.596 4.699 -0.103 RESID 93 (H): CA 55.394 55.394 56.270 -0.876 RESID 93 (H): CB 31.658 31.658 31.001 0.657 RESID 93 (H): H 8.851 8.851 8.416 0.435 RESID 94 (W): HA 5.000 5.000 4.313 0.687 RESID 94 (W): CA 60.000 60.000 60.895 -0.895 RESID 94 (W): CB 30.000 30.000 29.530 0.470 RESID 95 (N): HA 4.697 4.697 4.515 0.182 RESID 95 (N): CA 56.027 56.027 55.664 0.363 RESID 95 (N): CB 37.151 37.151 38.169 -1.018 RESID 96 (S): N 113.047 113.047 113.915 -0.868 RESID 96 (S): HA 4.628 4.628 4.492 0.136 RESID 96 (S): CA 60.183 60.183 59.755 0.428 RESID 96 (S): CB 63.901 63.901 64.075 -0.174 RESID 96 (S): H 8.064 8.064 7.798 0.266 RESID 97 (I): N 116.621 116.621 120.409 -3.788 RESID 97 (I): HA 4.642 4.642 4.157 0.485 RESID 97 (I): CA 62.778 62.778 63.318 -0.540 RESID 97 (I): CB 42.427 42.427 38.724 3.703 RESID 97 (I): H 7.705 7.705 7.617 0.088 RESID 98 (K): N 120.198 120.198 120.960 -0.762 RESID 98 (K): HA 4.257 4.257 4.234 0.023 RESID 98 (K): CA 62.713 62.713 62.450 0.263 RESID 98 (K): CB 30.973 30.973 30.309 0.664 RESID 98 (K): H 9.132 9.132 8.716 0.416 RESID 99 (P): HA 4.284 4.284 4.276 0.008 RESID 99 (P): CA 66.334 66.334 66.087 0.247 RESID 99 (P): CB 30.401 30.401 31.039 -0.638 RESID 100 (E): N 117.097 117.097 118.494 -1.397 RESID 100 (E): HA 4.152 4.152 4.049 0.103 RESID 100 (E): CA 58.819 58.819 59.053 -0.234 RESID 100 (E): CB 29.416 29.416 28.675 0.741 RESID 100 (E): H 7.447 7.447 7.673 -0.226 RESID 101 (I): N 118.326 118.326 120.405 -2.079 RESID 101 (I): HA 3.364 3.364 3.483 -0.119 RESID 101 (I): CA 63.361 63.361 65.495 -2.134 RESID 101 (I): CB 35.849 35.849 37.595 -1.746 RESID 101 (I): H 7.896 7.896 7.675 0.221 RESID 102 (I): N 118.368 118.368 119.424 -1.056 RESID 102 (I): HA 3.408 3.408 3.348 0.060 RESID 102 (I): CA 66.246 66.246 65.822 0.424 RESID 102 (I): CB 37.240 37.240 37.377 -0.137 RESID 102 (I): H 8.243 8.243 8.135 0.108 RESID 103 (D): N 122.381 122.381 120.475 1.906 RESID 103 (D): HA 4.378 4.378 4.333 0.045 RESID 103 (D): CA 57.982 57.982 57.582 0.400 RESID 103 (D): CB 41.534 41.534 41.182 0.352 RESID 103 (D): H 7.900 7.900 7.697 0.203 RESID 104 (L): N 119.007 119.007 120.276 -1.269 RESID 104 (L): HA 3.998 3.998 3.932 0.066 RESID 104 (L): CA 57.739 57.739 57.759 -0.020 RESID 104 (L): CB 42.142 42.142 41.725 0.417 RESID 104 (L): H 8.261 8.261 7.925 0.336 RESID 105 (L): N 120.443 120.443 119.664 0.779 RESID 105 (L): HA 3.987 3.987 3.951 0.036 RESID 105 (L): CA 57.501 57.501 58.956 -1.454 RESID 105 (L): CB 42.087 42.087 40.867 1.220 RESID 105 (L): H 9.022 9.022 8.420 0.602 RESID 106 (T): N 114.821 114.821 113.541 1.280 RESID 106 (T): HA 3.698 3.698 3.984 -0.286 RESID 106 (T): CA 67.610 67.610 66.210 1.400 RESID 106 (T): CB 68.325 68.325 68.200 0.125 RESID 106 (T): H 8.273 8.273 7.307 0.966 RESID 107 (K): N 120.049 120.049 121.350 -1.301 RESID 107 (K): HA 3.907 3.907 3.919 -0.012 RESID 107 (K): CA 59.455 59.455 58.637 0.818 RESID 107 (K): CB 32.362 32.362 31.590 0.772 RESID 107 (K): H 7.691 7.691 7.462 0.229 RESID 108 (Q): N 118.375 118.375 118.387 -0.012 RESID 108 (Q): HA 4.018 4.018 3.808 0.210 RESID 108 (Q): CA 57.983 57.983 58.362 -0.379 RESID 108 (Q): CB 27.655 27.655 28.867 -1.212 RESID 108 (Q): H 7.888 7.888 7.534 0.354 RESID 109 (L): N 118.066 118.066 118.834 -0.768 RESID 109 (L): HA 4.182 4.182 4.131 0.051 RESID 109 (L): CA 56.467 56.467 56.506 -0.039 RESID 109 (L): CB 41.810 41.810 41.680 0.130 RESID 109 (L): H 8.269 8.269 8.013 0.256 RESID 110 (A): N 120.909 120.909 120.561 0.348 RESID 110 (A): HA 4.032 4.032 4.021 0.011 RESID 110 (A): CA 54.240 54.240 53.945 0.295 RESID 110 (A): CB 18.667 18.667 18.307 0.360 RESID 110 (A): H 8.171 8.171 7.288 0.883 RESID 111 (Y): N 114.611 114.611 116.502 -1.891 RESID 111 (Y): HA 4.642 4.642 4.326 0.316 RESID 111 (Y): CA 57.927 57.927 57.072 0.855 RESID 111 (Y): CB 38.472 38.472 38.256 0.216 RESID 111 (Y): H 7.763 7.763 7.437 0.326 RESID 112 (G): N 107.916 107.916 106.271 1.645 RESID 112 (G): CA 46.208 46.208 45.150 1.058 RESID 112 (G): H 7.941 7.941 7.701 0.240 RESID 113 (E): N 119.571 119.571 119.495 0.076 RESID 113 (E): HA 4.390 4.390 4.553 -0.163 RESID 113 (E): CA 56.025 56.025 54.322 1.704 RESID 113 (E): CB 30.403 30.403 32.549 -2.146 RESID 113 (E): H 8.166 8.166 7.824 0.342 RESID 114 (D): N 121.457 121.457 119.000 2.457 RESID 114 (D): HA 4.625 4.625 4.816 -0.191 RESID 114 (D): CA 55.075 55.075 54.920 0.155 RESID 114 (D): CB 40.997 40.997 41.454 -0.457 RESID 114 (D): H 8.560 8.560 8.402 0.158 RESID 115 (V): N 120.645 120.645 119.488 1.157 RESID 115 (V): HA 4.079 4.079 4.058 0.021 RESID 115 (V): CA 63.518 63.518 64.832 -1.314 RESID 115 (V): CB 31.833 31.833 32.467 -0.634 RESID 115 (V): H 8.659 8.659 8.338 0.321 RESID 116 (I): N 120.775 120.775 117.700 3.075 RESID 116 (I): HA 4.663 4.663 4.518 0.145 RESID 116 (I): CA 59.736 59.736 59.988 -0.252 RESID 116 (I): CB 39.798 39.798 39.805 -0.007 RESID 116 (I): H 7.881 7.881 7.688 0.193 RESID 117 (S): N 121.192 121.192 123.240 -2.048 RESID 117 (S): HA 4.641 4.641 4.391 0.250 RESID 117 (S): CA 57.846 57.846 59.266 -1.419 RESID 117 (S): CB 63.962 63.962 62.669 1.292 RESID 117 (S): H 8.767 8.767 8.490 0.277 RESID 118 (K): N 124.317 124.317 128.245 -3.928 RESID 118 (K): HA 4.356 4.356 4.095 0.261 RESID 118 (K): CA 56.537 56.537 57.827 -1.290 RESID 118 (K): CB 33.050 33.050 32.956 0.094 RESID 118 (K): H 8.633 8.633 8.739 -0.106 N HA C CA CB H RESID 11 (M): -4.466 -0.047 ----- 0.493 0.142 -0.034 RESID 12 (N): -4.316 -0.084 ----- 0.591 0.630 -0.229 RESID 13 (S): -2.489 -0.025 ----- 0.225 0.580 -0.073 RESID 14 (Q): -3.996 -0.147 ----- 1.704 0.064 0.333 RESID 15 (R): -2.994 0.006 ----- -0.419 0.298 -0.448 RESID 16 (L): 0.609 -0.341 ----- 1.736 -2.898 -0.034 RESID 17 (I): 1.194 0.359 ----- -1.152 1.281 -0.306 RESID 18 (H): -0.406 0.371 ----- -1.105 0.068 1.025 RESID 19 (I): -0.410 0.388 ----- -1.413 -0.744 0.163 RESID 20 (K): -0.928 0.142 ----- -0.417 2.415 0.155 RESID 21 (T): -8.401 0.468 ----- -2.212 0.943 -0.312 RESID 22 (L): -3.767 0.022 ----- 0.442 -0.173 0.380 RESID 23 (T): -1.398 -0.052 ----- -0.395 0.078 -0.451 RESID 24 (T): -1.000 0.281 ----- 1.354 -0.060 0.640 RESID 25 (P): ----- 0.237 ----- -0.004 -0.326 ----- RESID 26 (N): -3.149 0.093 ----- -1.005 0.588 -0.658 RESID 27 (E): 2.925 0.244 ----- 0.038 -0.352 0.414 RESID 28 (N): -2.116 0.329 ----- -2.085 0.115 -0.033 RESID 29 (A): 2.921 0.710 ----- 0.964 0.462 0.758 RESID 30 (L): 4.052 0.307 ----- -1.472 0.723 0.413 RESID 31 (K): -3.533 0.148 ----- -0.171 1.646 0.054 RESID 32 (F): -1.166 0.039 ----- -0.478 -0.117 1.043 RESID 33 (L): -3.974 0.142 ----- 1.278 -0.034 0.263 RESID 34 (S): -4.622 0.303 ----- -1.446 0.633 0.658 RESID 35 (T): 1.193 -0.062 ----- 0.929 0.200 0.376 RESID 36 (D): -1.238 0.260 ----- -0.807 0.500 0.902 RESID 37 (G): 0.935 ----- ----- 0.736 ----- -0.230 RESID 38 (E): 0.134 -0.097 ----- 0.897 -1.311 -0.165 RESID 39 (M): -0.967 0.151 ----- -0.222 -1.257 0.099 RESID 40 (L): -2.160 -0.110 ----- 1.102 -0.221 0.063 RESID 41 (Q): -0.739 -0.258 ----- -0.246 3.511 0.854 RESID 42 (T): -3.938 -0.207 ----- -0.009 0.591 -0.229 RESID 43 (R): 6.680 0.164 ----- 0.950 0.922 0.865 RESID 44 (G): 7.322 ----- ----- -0.241 ----- 1.634 RESID 45 (S): 2.074 -0.649 ----- 2.869 -0.502 -0.303 RESID 46 (K): 2.978 -0.318 ----- 0.808 -0.172 0.274 RESID 47 (S): 3.580 0.142 ----- -0.569 1.031 0.257 RESID 48 (I): -4.498 0.409 ----- -1.341 3.685 0.466 RESID 49 (V): -1.045 0.149 ----- -0.367 0.750 0.248 RESID 50 (I): -3.003 0.119 ----- 1.089 2.528 0.290 RESID 51 (K): -0.090 -0.145 ----- 0.071 -0.100 1.035 RESID 52 (N): -3.552 -0.627 ----- 0.099 -0.966 -0.574 RESID 53 (T): -5.207 0.113 ----- -3.251 0.412 -1.157 RESID 54 (D): 1.131 0.180 ----- -0.971 -0.166 0.145 RESID 55 (E): -0.328 -0.120 ----- 0.662 -0.023 0.136 RESID 56 (N): -2.621 0.071 ----- 0.261 1.140 0.055 RESID 57 (L): -0.757 -0.120 ----- 0.381 0.984 0.210 RESID 58 (I): -0.055 -0.233 ----- 1.230 0.514 0.906 RESID 59 (N): -1.925 0.005 ----- -0.315 -0.107 -0.558 RESID 60 (H): -2.254 0.292 ----- -2.810 -0.951 0.045 RESID 61 (S): 2.464 -0.037 ----- 0.372 0.652 -0.147 RESID 62 (K): 4.810 -0.136 ----- 0.368 -0.649 0.324 RESID 63 (L): -0.763 0.130 ----- -0.452 0.132 0.379 RESID 64 (A): -1.879 -0.045 ----- 0.015 0.281 -0.257 RESID 65 (Q): -2.876 -0.045 ----- 0.055 0.114 0.770 RESID 66 (Q): -2.581 -0.034 ----- 0.236 1.107 0.481 RESID 67 (I): -0.533 -0.218 ----- 0.602 -0.773 0.205 RESID 68 (F): -2.740 -0.021 ----- 0.160 -0.627 0.319 RESID 69 (L): -2.453 0.174 ----- -0.306 1.065 -0.037 RESID 70 (Q): -1.688 0.081 ----- -0.156 -0.006 0.066 RESID 71 (C): -3.121 0.032 ----- -0.354 -1.842 0.438 RESID 72 (P): ----- -0.044 ----- -0.004 -0.857 ----- RESID 73 (G): 0.188 ----- ----- 0.281 ----- 0.933 RESID 74 (V): -2.063 -0.010 ----- 0.362 -0.263 0.519 RESID 75 (E): 3.091 0.109 ----- 0.805 0.505 0.454 RESID 76 (S): -2.766 -0.094 ----- -0.605 -1.282 0.318 RESID 77 (L): -3.383 0.537 ----- -0.346 0.604 0.238 RESID 78 (M): -2.423 0.519 ----- -0.242 1.653 0.395 RESID 79 (I): 0.397 -0.293 ----- 2.509 0.628 1.043 RESID 80 (G): 4.429 ----- ----- 0.606 ----- 0.210 RESID 81 (D): 0.777 0.217 ----- -3.224 -1.764 -0.540 RESID 82 (D): 3.036 0.196 ----- -3.405 -1.008 0.678 RESID 83 (F): -4.013 0.840 ----- 0.068 1.592 -0.702 RESID 84 (L): 0.096 0.175 ----- -0.215 1.076 0.555 RESID 85 (T): 2.787 0.603 ----- -0.131 -0.617 1.017 RESID 86 (I): -0.627 0.315 ----- -1.702 1.031 0.253 RESID 87 (N): -0.359 -0.145 ----- -0.178 -2.641 -0.260 RESID 88 (K): -0.713 0.401 ----- 0.137 1.192 0.760 RESID 89 (D): 0.400 -0.294 ----- -0.260 -0.333 0.184 RESID 90 (R): -0.109 0.169 ----- -0.692 0.096 -0.349 RESID 91 (M): 1.040 0.090 ----- -1.403 -2.143 0.973 RESID 92 (V): -0.919 0.196 ----- -0.865 1.213 0.116 RESID 93 (H): -0.030 -0.103 ----- -0.876 0.657 0.435 RESID 94 (W): ----- 0.687 ----- -0.895 0.470 ----- RESID 95 (N): ----- 0.182 ----- 0.363 -1.018 ----- RESID 96 (S): -0.868 0.136 ----- 0.428 -0.174 0.266 RESID 97 (I): -3.788 0.485 ----- -0.540 3.703 0.088 RESID 98 (K): -0.762 0.023 ----- 0.263 0.664 0.416 RESID 99 (P): ----- 0.008 ----- 0.247 -0.638 ----- RESID 100 (E): -1.397 0.103 ----- -0.234 0.741 -0.226 RESID 101 (I): -2.079 -0.119 ----- -2.134 -1.746 0.221 RESID 102 (I): -1.056 0.060 ----- 0.424 -0.137 0.108 RESID 103 (D): 1.906 0.045 ----- 0.400 0.352 0.203 RESID 104 (L): -1.269 0.066 ----- -0.020 0.417 0.336 RESID 105 (L): 0.779 0.036 ----- -1.454 1.220 0.602 RESID 106 (T): 1.280 -0.286 ----- 1.400 0.125 0.966 RESID 107 (K): -1.301 -0.012 ----- 0.818 0.772 0.229 RESID 108 (Q): -0.012 0.210 ----- -0.379 -1.212 0.354 RESID 109 (L): -0.768 0.051 ----- -0.039 0.130 0.256 RESID 110 (A): 0.348 0.011 ----- 0.295 0.360 0.883 RESID 111 (Y): -1.891 0.316 ----- 0.855 0.216 0.326 RESID 112 (G): 1.645 ----- ----- 1.058 ----- 0.240 RESID 113 (E): 0.076 -0.163 ----- 1.704 -2.146 0.342 RESID 114 (D): 2.457 -0.191 ----- 0.155 -0.457 0.158 RESID 115 (V): 1.157 0.021 ----- -1.314 -0.634 0.321 RESID 116 (I): 3.075 0.145 ----- -0.252 -0.007 0.193 RESID 117 (S): -2.048 0.250 ----- -1.419 1.292 0.277 RESID 118 (K): -3.928 0.261 ----- -1.290 0.094 -0.106 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 103 Average Difference: 0.687 +/- 2.608 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 104 Average Difference: -0.083 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 108 Average Difference: 0.133 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 103 Average Difference: -0.176 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 103 Average Difference: -0.248 +/- 0.455 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.808 -0.128 RESID 11 (M): N 120.918 120.918 127.167 -6.249 RESID 11 (M): HA 4.435 4.435 4.386 0.049 RESID 11 (M): CA 55.736 55.736 54.689 1.047 RESID 11 (M): CB 32.501 32.501 31.901 0.600 RESID 11 (M): H 8.289 8.289 8.691 -0.402 RESID 12 (N): N 120.356 120.356 124.159 -3.803 RESID 12 (N): HA 4.758 4.758 4.722 0.036 RESID 12 (N): CA 53.488 53.488 53.215 0.272 RESID 12 (N): CB 38.576 38.576 39.223 -0.647 RESID 12 (N): H 8.583 8.583 8.283 0.300 RESID 13 (S): N 116.582 116.582 119.575 -2.993 RESID 13 (S): HA 4.378 4.378 4.410 -0.032 RESID 13 (S): CA 58.842 58.842 58.769 0.073 RESID 13 (S): CB 63.403 63.403 64.203 -0.800 RESID 13 (S): H 8.319 8.319 8.629 -0.310 RESID 14 (Q): N 121.369 121.369 121.680 -0.311 RESID 14 (Q): HA 4.318 4.318 4.451 -0.133 RESID 14 (Q): CA 56.099 56.099 55.041 1.058 RESID 14 (Q): CB 28.944 28.944 30.172 -1.228 RESID 14 (Q): H 8.365 8.365 8.330 0.035 RESID 15 (R): N 121.565 121.565 122.501 -0.936 RESID 15 (R): HA 4.314 4.314 4.019 0.295 RESID 15 (R): CA 55.888 55.888 56.623 -0.735 RESID 15 (R): CB 30.427 30.427 29.473 0.955 RESID 15 (R): H 8.084 8.084 8.513 -0.429 RESID 16 (L): N 123.810 123.810 117.754 6.056 RESID 16 (L): HA 4.343 4.343 4.689 -0.346 RESID 16 (L): CA 54.640 54.640 53.161 1.479 RESID 16 (L): CB 42.062 42.062 43.535 -1.473 RESID 16 (L): H 8.254 8.254 7.709 0.545 RESID 17 (I): N 122.996 122.996 122.620 0.376 RESID 17 (I): HA 4.154 4.154 3.961 0.193 RESID 17 (I): CA 60.214 60.214 61.000 -0.786 RESID 17 (I): CB 38.784 38.784 37.908 0.876 RESID 17 (I): H 8.006 8.006 8.282 -0.276 RESID 18 (H): N 126.123 126.123 127.868 -1.745 RESID 18 (H): HA 4.845 4.845 4.562 0.283 RESID 18 (H): CA 55.205 55.205 56.474 -1.269 RESID 18 (H): CB 30.197 30.197 29.707 0.490 RESID 18 (H): H 9.025 9.025 8.622 0.403 RESID 19 (I): N 124.783 124.783 124.781 0.002 RESID 19 (I): HA 4.990 4.990 4.583 0.407 RESID 19 (I): CA 57.508 57.508 58.994 -1.486 RESID 19 (I): CB 38.350 38.350 38.897 -0.547 RESID 19 (I): H 8.485 8.485 8.586 -0.101 RESID 20 (K): N 128.184 128.184 128.781 -0.597 RESID 20 (K): HA 4.759 4.759 4.714 0.045 RESID 20 (K): CA 54.129 54.129 54.870 -0.741 RESID 20 (K): CB 35.641 35.641 35.390 0.251 RESID 20 (K): H 9.253 9.253 8.985 0.268 RESID 21 (T): N 114.649 114.649 121.921 -7.272 RESID 21 (T): HA 4.930 4.930 4.625 0.305 RESID 21 (T): CA 60.191 60.191 61.789 -1.598 RESID 21 (T): CB 69.966 69.966 68.896 1.070 RESID 21 (T): H 8.232 8.232 8.496 -0.264 RESID 22 (L): N 125.973 125.973 128.446 -2.473 RESID 22 (L): HA 4.679 4.679 4.575 0.104 RESID 22 (L): CA 53.753 53.753 53.736 0.017 RESID 22 (L): CB 45.134 45.134 43.394 1.740 RESID 22 (L): H 9.156 9.156 8.448 0.708 RESID 23 (T): N 112.582 112.582 112.971 -0.389 RESID 23 (T): HA 4.281 4.281 4.313 -0.032 RESID 23 (T): CA 61.474 61.474 61.478 -0.004 RESID 23 (T): CB 69.759 69.759 69.386 0.373 RESID 23 (T): H 7.912 7.912 8.165 -0.253 RESID 24 (T): N 112.952 112.952 114.368 -1.416 RESID 24 (T): HA 5.040 5.040 4.810 0.230 RESID 24 (T): CA 60.000 60.000 58.015 1.985 RESID 24 (T): CB 69.872 69.872 69.868 0.004 RESID 24 (T): H 8.793 8.793 7.876 0.917 RESID 25 (P): HA 4.445 4.445 4.229 0.216 RESID 25 (P): CA 64.322 64.322 64.089 0.233 RESID 25 (P): CB 31.580 31.580 31.704 -0.124 RESID 26 (N): N 115.534 115.534 118.891 -3.357 RESID 26 (N): HA 4.935 4.935 4.614 0.321 RESID 26 (N): CA 51.037 51.037 52.540 -1.503 RESID 26 (N): CB 39.722 39.722 37.581 2.141 RESID 26 (N): H 7.774 7.774 8.535 -0.761 RESID 27 (E): N 127.099 127.099 123.287 3.812 RESID 27 (E): HA 4.410 4.410 4.154 0.256 RESID 27 (E): CA 58.958 58.958 58.613 0.345 RESID 27 (E): CB 29.105 29.105 29.415 -0.310 RESID 27 (E): H 9.428 9.428 8.953 0.475 RESID 28 (N): N 115.176 115.176 117.397 -2.221 RESID 28 (N): HA 4.986 4.986 4.956 0.030 RESID 28 (N): CA 53.784 53.784 53.931 -0.147 RESID 28 (N): CB 38.545 38.545 38.688 -0.143 RESID 28 (N): H 8.591 8.591 8.473 0.118 RESID 29 (A): N 123.317 123.317 121.344 1.973 RESID 29 (A): HA 6.376 6.376 5.520 0.856 RESID 29 (A): CA 51.310 51.310 50.568 0.742 RESID 29 (A): CB 22.158 22.158 22.561 -0.403 RESID 29 (A): H 8.210 8.210 7.488 0.722 RESID 30 (L): N 124.426 124.426 120.594 3.832 RESID 30 (L): HA 4.508 4.508 4.266 0.242 RESID 30 (L): CA 53.660 53.660 54.991 -1.331 RESID 30 (L): CB 46.551 46.551 46.126 0.425 RESID 30 (L): H 8.550 8.550 8.273 0.277 RESID 31 (K): N 123.555 123.555 126.615 -3.060 RESID 31 (K): HA 5.139 5.139 4.746 0.393 RESID 31 (K): CA 55.083 55.083 55.531 -0.448 RESID 31 (K): CB 35.171 35.171 33.203 1.968 RESID 31 (K): H 8.169 8.169 7.871 0.298 RESID 32 (F): N 124.529 124.529 125.373 -0.844 RESID 32 (F): HA 4.975 4.975 4.838 0.137 RESID 32 (F): CA 56.474 56.474 57.270 -0.796 RESID 32 (F): CB 40.077 40.077 40.567 -0.490 RESID 32 (F): H 9.634 9.634 9.273 0.361 RESID 33 (L): N 122.712 122.712 124.240 -1.528 RESID 33 (L): HA 5.064 5.064 4.974 0.090 RESID 33 (L): CA 54.387 54.387 53.749 0.638 RESID 33 (L): CB 45.826 45.826 46.825 -1.000 RESID 33 (L): H 9.174 9.174 8.945 0.229 RESID 34 (S): N 117.120 117.120 122.163 -5.043 RESID 34 (S): HA 5.116 5.116 5.201 -0.085 RESID 34 (S): CA 56.626 56.626 57.852 -1.226 RESID 34 (S): CB 64.053 64.053 63.663 0.390 RESID 34 (S): H 8.979 8.979 9.292 -0.313 RESID 35 (T): N 117.097 117.097 119.186 -2.089 RESID 35 (T): HA 4.460 4.460 4.199 0.261 RESID 35 (T): CA 62.944 62.944 64.596 -1.651 RESID 35 (T): CB 69.779 69.779 68.600 1.179 RESID 35 (T): H 8.646 8.646 8.490 0.156 RESID 36 (D): N 120.039 120.039 121.858 -1.819 RESID 36 (D): HA 4.855 4.855 4.585 0.270 RESID 36 (D): CA 54.741 54.741 55.164 -0.423 RESID 36 (D): CB 41.519 41.519 41.125 0.394 RESID 36 (D): H 8.711 8.711 8.131 0.580 RESID 37 (G): N 107.015 107.015 108.177 -1.162 RESID 37 (G): CA 45.629 45.629 44.684 0.945 RESID 37 (G): H 8.020 8.020 7.713 0.307 RESID 38 (E): N 120.021 120.021 120.788 -0.767 RESID 38 (E): HA 4.278 4.278 4.402 -0.124 RESID 38 (E): CA 57.143 57.143 55.247 1.896 RESID 38 (E): CB 29.317 29.317 27.824 1.493 RESID 38 (E): H 8.101 8.101 8.192 -0.091 RESID 39 (M): N 121.372 121.372 122.934 -1.562 RESID 39 (M): HA 4.799 4.799 4.310 0.489 RESID 39 (M): CA 54.229 54.229 56.258 -2.029 RESID 39 (M): CB 33.392 33.392 33.468 -0.076 RESID 39 (M): H 8.571 8.571 7.861 0.710 RESID 40 (L): N 121.913 121.913 125.643 -3.730 RESID 40 (L): HA 4.259 4.259 4.658 -0.399 RESID 40 (L): CA 57.144 57.144 56.551 0.593 RESID 40 (L): CB 42.426 42.426 42.479 -0.053 RESID 40 (L): H 8.572 8.572 8.257 0.315 RESID 41 (Q): N 114.647 114.647 115.508 -0.861 RESID 41 (Q): HA 4.668 4.668 4.538 0.130 RESID 41 (Q): CA 54.397 54.397 54.156 0.241 RESID 41 (Q): CB 35.290 35.290 30.220 5.070 RESID 41 (Q): H 8.420 8.420 7.733 0.687 RESID 42 (T): N 111.706 111.706 116.908 -5.202 RESID 42 (T): HA 4.038 4.038 4.278 -0.240 RESID 42 (T): CA 63.082 63.082 62.512 0.570 RESID 42 (T): CB 69.264 69.264 69.681 -0.417 RESID 42 (T): H 8.205 8.205 8.041 0.164 RESID 43 (R): N 126.367 126.367 125.809 0.558 RESID 43 (R): HA 4.149 4.149 4.063 0.086 RESID 43 (R): CA 57.433 57.433 56.609 0.824 RESID 43 (R): CB 28.927 28.927 29.443 -0.516 RESID 43 (R): H 8.885 8.885 8.729 0.156 RESID 44 (G): N 116.299 116.299 114.384 1.915 RESID 44 (G): CA 44.876 44.876 44.859 0.017 RESID 44 (G): H 9.999 9.999 8.858 1.141 RESID 45 (S): N 117.374 117.374 115.612 1.762 RESID 45 (S): HA 4.316 4.316 4.576 -0.260 RESID 45 (S): CA 59.967 59.967 58.298 1.669 RESID 45 (S): CB 63.866 63.866 64.090 -0.224 RESID 45 (S): H 8.034 8.034 7.737 0.297 RESID 46 (K): N 124.024 124.024 121.090 2.934 RESID 46 (K): HA 4.257 4.257 4.438 -0.181 RESID 46 (K): CA 56.302 56.302 55.373 0.929 RESID 46 (K): CB 32.677 32.677 33.145 -0.468 RESID 46 (K): H 8.560 8.560 8.358 0.202 RESID 47 (S): N 119.851 119.851 117.849 2.002 RESID 47 (S): HA 4.824 4.824 4.644 0.180 RESID 47 (S): CA 57.920 57.920 58.218 -0.298 RESID 47 (S): CB 63.770 63.770 62.805 0.965 RESID 47 (S): H 8.663 8.663 8.568 0.095 RESID 48 (I): N 124.054 124.054 128.358 -4.304 RESID 48 (I): HA 4.357 4.357 3.948 0.409 RESID 48 (I): CA 60.112 60.112 61.742 -1.630 RESID 48 (I): CB 41.097 41.097 38.082 3.015 RESID 48 (I): H 8.619 8.619 8.309 0.310 RESID 49 (V): N 128.260 128.260 129.268 -1.008 RESID 49 (V): HA 4.732 4.732 4.542 0.190 RESID 49 (V): CA 62.012 62.012 62.492 -0.480 RESID 49 (V): CB 32.611 32.611 31.913 0.698 RESID 49 (V): H 8.498 8.498 8.621 -0.123 RESID 50 (I): N 127.715 127.715 130.920 -3.205 RESID 50 (I): HA 4.503 4.503 4.338 0.165 RESID 50 (I): CA 61.490 61.490 60.407 1.083 RESID 50 (I): CB 40.463 40.463 38.105 2.358 RESID 50 (I): H 9.236 9.236 9.096 0.140 RESID 51 (K): N 127.422 127.422 127.609 -0.187 RESID 51 (K): HA 4.660 4.660 4.659 0.001 RESID 51 (K): CA 55.550 55.550 55.815 -0.265 RESID 51 (K): CB 33.943 33.943 33.758 0.185 RESID 51 (K): H 9.673 9.673 8.039 1.634 RESID 52 (N): N 117.981 117.981 119.882 -1.901 RESID 52 (N): HA 2.748 2.748 3.733 -0.985 RESID 52 (N): CA 55.167 55.167 55.193 -0.026 RESID 52 (N): CB 36.383 36.383 37.660 -1.277 RESID 52 (N): H 8.119 8.119 9.058 -0.939 RESID 53 (T): N 105.425 105.425 112.426 -7.001 RESID 53 (T): HA 4.218 4.218 4.225 -0.007 RESID 53 (T): CA 60.619 60.619 63.563 -2.944 RESID 53 (T): CB 69.221 69.221 69.058 0.163 RESID 53 (T): H 6.908 6.908 8.098 -1.190 RESID 54 (D): N 125.547 125.547 125.026 0.521 RESID 54 (D): HA 4.966 4.966 4.902 0.064 RESID 54 (D): CA 53.513 53.513 54.031 -0.518 RESID 54 (D): CB 39.956 39.956 39.254 0.702 RESID 54 (D): H 7.811 7.811 7.577 0.234 RESID 55 (E): N 123.946 123.946 122.046 1.900 RESID 55 (E): HA 3.823 3.823 3.823 0.000 RESID 55 (E): CA 60.124 60.124 59.571 0.553 RESID 55 (E): CB 29.932 29.932 29.898 0.034 RESID 55 (E): H 7.919 7.919 7.625 0.294 RESID 56 (N): N 115.295 115.295 116.802 -1.507 RESID 56 (N): HA 4.554 4.554 4.638 -0.084 RESID 56 (N): CA 56.108 56.108 55.839 0.269 RESID 56 (N): CB 38.267 38.267 37.748 0.519 RESID 56 (N): H 8.728 8.728 8.597 0.131 RESID 57 (L): N 120.223 120.223 120.794 -0.571 RESID 57 (L): HA 4.235 4.235 4.261 -0.026 RESID 57 (L): CA 57.589 57.589 57.268 0.321 RESID 57 (L): CB 42.912 42.912 41.986 0.926 RESID 57 (L): H 7.621 7.621 7.377 0.244 RESID 58 (I): N 120.489 120.489 119.842 0.647 RESID 58 (I): HA 3.536 3.536 3.661 -0.125 RESID 58 (I): CA 66.339 66.339 65.444 0.895 RESID 58 (I): CB 38.393 38.393 37.459 0.934 RESID 58 (I): H 8.461 8.461 7.821 0.640 RESID 59 (N): N 114.873 114.873 117.178 -2.305 RESID 59 (N): HA 4.478 4.478 4.383 0.095 RESID 59 (N): CA 54.955 54.955 55.609 -0.654 RESID 59 (N): CB 38.035 38.035 38.428 -0.393 RESID 59 (N): H 7.958 7.958 8.156 -0.198 RESID 60 (H): N 115.059 115.059 115.203 -0.144 RESID 60 (H): HA 4.768 4.768 4.701 0.067 RESID 60 (H): CA 56.337 56.337 56.323 0.014 RESID 60 (H): CB 29.816 29.816 29.953 -0.137 RESID 60 (H): H 7.633 7.633 7.432 0.201 RESID 61 (S): N 115.447 115.447 115.141 0.306 RESID 61 (S): HA 5.135 5.135 5.295 -0.160 RESID 61 (S): CA 56.072 56.072 57.367 -1.295 RESID 61 (S): CB 63.806 63.806 64.608 -0.802 RESID 61 (S): H 7.849 7.849 7.716 0.133 RESID 62 (K): N 132.090 132.090 128.356 3.734 RESID 62 (K): HA 4.044 4.044 4.350 -0.306 RESID 62 (K): CA 59.545 59.545 58.760 0.785 RESID 62 (K): CB 31.539 31.539 32.373 -0.834 RESID 62 (K): H 9.021 9.021 8.246 0.775 RESID 63 (L): N 118.793 118.793 119.716 -0.923 RESID 63 (L): HA 4.126 4.126 3.991 0.135 RESID 63 (L): CA 57.650 57.650 57.925 -0.275 RESID 63 (L): CB 41.779 41.779 41.440 0.339 RESID 63 (L): H 8.567 8.567 8.032 0.535 RESID 64 (A): N 118.752 118.752 119.986 -1.234 RESID 64 (A): HA 3.620 3.620 3.842 -0.222 RESID 64 (A): CA 55.057 55.057 55.176 -0.119 RESID 64 (A): CB 18.585 18.585 18.405 0.180 RESID 64 (A): H 7.645 7.645 8.246 -0.601 RESID 65 (Q): N 115.176 115.176 118.224 -3.048 RESID 65 (Q): HA 3.946 3.946 3.971 -0.025 RESID 65 (Q): CA 59.257 59.257 59.196 0.061 RESID 65 (Q): CB 28.600 28.600 28.502 0.098 RESID 65 (Q): H 8.539 8.539 7.905 0.634 RESID 66 (Q): N 115.801 115.801 118.540 -2.739 RESID 66 (Q): HA 4.066 4.066 4.073 -0.007 RESID 66 (Q): CA 58.560 58.560 58.449 0.111 RESID 66 (Q): CB 29.497 29.497 28.379 1.118 RESID 66 (Q): H 8.125 8.125 7.647 0.478 RESID 67 (I): N 119.874 119.874 120.110 -0.236 RESID 67 (I): HA 3.337 3.337 3.620 -0.283 RESID 67 (I): CA 66.043 66.043 65.246 0.797 RESID 67 (I): CB 36.918 36.918 37.776 -0.858 RESID 67 (I): H 8.281 8.281 7.957 0.324 RESID 68 (F): N 114.873 114.873 117.334 -2.461 RESID 68 (F): HA 4.495 4.495 4.478 0.017 RESID 68 (F): CA 60.691 60.691 61.225 -0.534 RESID 68 (F): CB 37.648 37.648 38.412 -0.764 RESID 68 (F): H 8.255 8.255 8.062 0.193 RESID 69 (L): N 117.763 117.763 120.522 -2.759 RESID 69 (L): HA 4.295 4.295 4.095 0.200 RESID 69 (L): CA 57.336 57.336 57.750 -0.414 RESID 69 (L): CB 43.128 43.128 42.119 1.009 RESID 69 (L): H 7.747 7.747 7.731 0.016 RESID 70 (Q): N 115.040 115.040 115.870 -0.830 RESID 70 (Q): HA 4.312 4.312 4.234 0.078 RESID 70 (Q): CA 57.230 57.230 57.711 -0.481 RESID 70 (Q): CB 30.022 30.022 30.187 -0.165 RESID 70 (Q): H 8.308 8.308 8.056 0.252 RESID 71 (C): N 115.881 115.881 118.421 -2.540 RESID 71 (C): HA 4.958 4.958 4.911 0.047 RESID 71 (C): CA 55.401 55.401 55.382 0.020 RESID 71 (C): CB 28.735 28.735 28.385 0.350 RESID 71 (C): H 8.242 8.242 7.814 0.428 RESID 72 (P): HA 4.563 4.563 4.513 0.050 RESID 72 (P): CA 64.009 64.009 63.584 0.426 RESID 72 (P): CB 31.411 31.411 32.301 -0.890 RESID 73 (G): N 106.975 106.975 107.578 -0.603 RESID 73 (G): CA 45.278 45.278 44.335 0.943 RESID 73 (G): H 8.657 8.657 8.312 0.345 RESID 74 (V): N 119.448 119.448 120.411 -0.963 RESID 74 (V): HA 3.980 3.980 4.243 -0.263 RESID 74 (V): CA 63.801 63.801 61.233 2.568 RESID 74 (V): CB 31.500 31.500 34.084 -2.584 RESID 74 (V): H 7.747 7.747 7.424 0.323 RESID 75 (E): N 129.063 129.063 125.789 3.274 RESID 75 (E): HA 4.467 4.467 4.479 -0.012 RESID 75 (E): CA 58.030 58.030 57.757 0.273 RESID 75 (E): CB 31.612 31.612 31.460 0.152 RESID 75 (E): H 8.994 8.994 8.554 0.440 RESID 76 (S): N 110.068 110.068 111.854 -1.786 RESID 76 (S): HA 5.283 5.283 5.246 0.037 RESID 76 (S): CA 57.395 57.395 57.162 0.233 RESID 76 (S): CB 65.281 65.281 65.308 -0.027 RESID 76 (S): H 8.306 8.306 8.092 0.214 RESID 77 (L): N 117.334 117.334 122.560 -5.226 RESID 77 (L): HA 5.401 5.401 4.814 0.587 RESID 77 (L): CA 53.581 53.581 54.062 -0.481 RESID 77 (L): CB 46.173 46.173 45.765 0.408 RESID 77 (L): H 9.250 9.250 8.906 0.344 RESID 78 (M): N 121.119 121.119 124.489 -3.370 RESID 78 (M): HA 5.367 5.367 4.992 0.375 RESID 78 (M): CA 53.966 53.966 54.173 -0.207 RESID 78 (M): CB 36.374 36.374 34.507 1.867 RESID 78 (M): H 9.333 9.333 9.048 0.285 RESID 79 (I): N 127.512 127.512 127.708 -0.196 RESID 79 (I): HA 3.992 3.992 4.277 -0.285 RESID 79 (I): CA 61.626 61.626 59.062 2.564 RESID 79 (I): CB 38.387 38.387 35.904 2.482 RESID 79 (I): H 9.396 9.396 8.509 0.887 RESID 80 (G): N 117.437 117.437 113.948 3.489 RESID 80 (G): CA 43.610 43.610 42.920 0.690 RESID 80 (G): H 7.916 7.916 7.596 0.320 RESID 81 (D): N 118.860 118.860 117.736 1.124 RESID 81 (D): HA 4.673 4.673 4.302 0.371 RESID 81 (D): CA 55.034 55.034 57.439 -2.405 RESID 81 (D): CB 39.674 39.674 40.991 -1.317 RESID 81 (D): H 7.983 7.983 8.561 -0.578 RESID 82 (D): N 118.682 118.682 118.226 0.456 RESID 82 (D): HA 4.819 4.819 4.573 0.246 RESID 82 (D): CA 52.138 52.138 54.929 -2.791 RESID 82 (D): CB 40.994 40.994 41.242 -0.248 RESID 82 (D): H 9.164 9.164 8.722 0.442 RESID 83 (F): N 110.898 110.898 116.571 -5.673 RESID 83 (F): HA 5.850 5.850 4.871 0.979 RESID 83 (F): CA 54.965 54.965 56.308 -1.343 RESID 83 (F): CB 42.746 42.746 40.922 1.824 RESID 83 (F): H 6.887 6.887 7.409 -0.522 RESID 84 (L): N 121.119 121.119 122.005 -0.886 RESID 84 (L): HA 5.233 5.233 4.823 0.410 RESID 84 (L): CA 52.966 52.966 53.933 -0.967 RESID 84 (L): CB 47.408 47.408 45.325 2.083 RESID 84 (L): H 9.118 9.118 8.760 0.358 RESID 85 (T): N 125.430 125.430 125.373 0.057 RESID 85 (T): HA 5.639 5.639 5.177 0.462 RESID 85 (T): CA 61.743 61.743 61.871 -0.128 RESID 85 (T): CB 69.835 69.835 69.416 0.419 RESID 85 (T): H 9.780 9.780 8.816 0.964 RESID 86 (I): N 126.778 126.778 128.461 -1.683 RESID 86 (I): HA 4.711 4.711 4.269 0.442 RESID 86 (I): CA 57.705 57.705 59.693 -1.988 RESID 86 (I): CB 39.344 39.344 37.711 1.633 RESID 86 (I): H 9.151 9.151 8.714 0.437 RESID 87 (N): N 124.785 124.785 125.231 -0.446 RESID 87 (N): HA 6.026 6.026 5.806 0.220 RESID 87 (N): CA 52.032 52.032 52.424 -0.392 RESID 87 (N): CB 39.679 39.679 41.876 -2.196 RESID 87 (N): H 8.680 8.680 8.825 -0.145 RESID 88 (K): N 122.617 122.617 121.543 1.074 RESID 88 (K): HA 5.239 5.239 4.712 0.527 RESID 88 (K): CA 53.514 53.514 54.046 -0.532 RESID 88 (K): CB 36.255 36.255 35.280 0.975 RESID 88 (K): H 9.361 9.361 8.550 0.811 RESID 89 (D): N 121.211 121.211 119.805 1.406 RESID 89 (D): HA 4.461 4.461 4.655 -0.194 RESID 89 (D): CA 53.895 53.895 53.054 0.841 RESID 89 (D): CB 42.744 42.744 43.156 -0.412 RESID 89 (D): H 8.454 8.454 8.605 -0.151 RESID 90 (R): N 124.551 124.551 123.375 1.176 RESID 90 (R): HA 4.074 4.074 4.225 -0.151 RESID 90 (R): CA 58.109 58.109 57.542 0.567 RESID 90 (R): CB 29.895 29.895 29.383 0.512 RESID 90 (R): H 8.475 8.475 8.615 -0.140 RESID 91 (M): N 115.821 115.821 118.003 -2.182 RESID 91 (M): HA 4.424 4.424 4.266 0.158 RESID 91 (M): CA 55.206 55.206 57.173 -1.967 RESID 91 (M): CB 31.307 31.307 33.398 -2.091 RESID 91 (M): H 8.725 8.725 7.839 0.886 RESID 92 (V): N 119.922 119.922 118.248 1.674 RESID 92 (V): HA 4.106 4.106 3.936 0.170 RESID 92 (V): CA 61.058 61.058 60.925 0.133 RESID 92 (V): CB 33.144 33.144 33.079 0.065 RESID 92 (V): H 7.348 7.348 7.224 0.124 RESID 93 (H): N 125.619 125.619 122.954 2.665 RESID 93 (H): HA 4.596 4.596 4.666 -0.070 RESID 93 (H): CA 55.394 55.394 55.726 -0.332 RESID 93 (H): CB 31.658 31.658 31.541 0.117 RESID 93 (H): H 8.851 8.851 8.141 0.710 RESID 94 (W): HA 5.000 5.000 4.379 0.621 RESID 94 (W): CA 60.000 60.000 60.373 -0.373 RESID 94 (W): CB 30.000 30.000 29.976 0.024 RESID 95 (N): HA 4.697 4.697 4.539 0.158 RESID 95 (N): CA 56.027 56.027 55.949 0.078 RESID 95 (N): CB 37.151 37.151 37.964 -0.812 RESID 96 (S): N 113.047 113.047 115.721 -2.674 RESID 96 (S): HA 4.628 4.628 4.327 0.301 RESID 96 (S): CA 60.183 60.183 61.430 -1.247 RESID 96 (S): CB 63.901 63.901 63.026 0.875 RESID 96 (S): H 8.064 8.064 8.428 -0.364 RESID 97 (I): N 116.621 116.621 121.106 -4.485 RESID 97 (I): HA 4.642 4.642 4.275 0.367 RESID 97 (I): CA 62.778 62.778 63.071 -0.293 RESID 97 (I): CB 42.427 42.427 38.049 4.378 RESID 97 (I): H 7.705 7.705 7.427 0.278 RESID 98 (K): N 120.198 120.198 121.758 -1.560 RESID 98 (K): HA 4.257 4.257 4.499 -0.242 RESID 98 (K): CA 62.713 62.713 62.135 0.578 RESID 98 (K): CB 30.973 30.973 31.093 -0.120 RESID 98 (K): H 9.132 9.132 8.649 0.483 RESID 99 (P): HA 4.284 4.284 4.346 -0.062 RESID 99 (P): CA 66.334 66.334 65.697 0.637 RESID 99 (P): CB 30.401 30.401 31.116 -0.715 RESID 100 (E): N 117.097 117.097 118.701 -1.604 RESID 100 (E): HA 4.152 4.152 4.090 0.062 RESID 100 (E): CA 58.819 58.819 59.489 -0.670 RESID 100 (E): CB 29.416 29.416 29.254 0.162 RESID 100 (E): H 7.447 7.447 7.612 -0.165 RESID 101 (I): N 118.326 118.326 120.727 -2.401 RESID 101 (I): HA 3.364 3.364 3.571 -0.207 RESID 101 (I): CA 63.361 63.361 65.442 -2.082 RESID 101 (I): CB 35.849 35.849 37.584 -1.735 RESID 101 (I): H 7.896 7.896 7.772 0.124 RESID 102 (I): N 118.368 118.368 119.946 -1.578 RESID 102 (I): HA 3.408 3.408 3.568 -0.160 RESID 102 (I): CA 66.246 66.246 66.152 0.094 RESID 102 (I): CB 37.240 37.240 37.538 -0.298 RESID 102 (I): H 8.243 8.243 8.150 0.093 RESID 103 (D): N 122.381 122.381 120.011 2.370 RESID 103 (D): HA 4.378 4.378 4.441 -0.063 RESID 103 (D): CA 57.982 57.982 57.186 0.796 RESID 103 (D): CB 41.534 41.534 41.227 0.307 RESID 103 (D): H 7.900 7.900 7.743 0.157 RESID 104 (L): N 119.007 119.007 120.658 -1.651 RESID 104 (L): HA 3.998 3.998 4.001 -0.003 RESID 104 (L): CA 57.739 57.739 57.822 -0.083 RESID 104 (L): CB 42.142 42.142 41.830 0.312 RESID 104 (L): H 8.261 8.261 8.157 0.104 RESID 105 (L): N 120.443 120.443 118.146 2.297 RESID 105 (L): HA 3.987 3.987 4.078 -0.091 RESID 105 (L): CA 57.501 57.501 57.962 -0.461 RESID 105 (L): CB 42.087 42.087 40.919 1.168 RESID 105 (L): H 9.022 9.022 8.412 0.611 RESID 106 (T): N 114.821 114.821 113.596 1.225 RESID 106 (T): HA 3.698 3.698 4.085 -0.387 RESID 106 (T): CA 67.610 67.610 66.723 0.887 RESID 106 (T): CB 68.325 68.325 68.516 -0.191 RESID 106 (T): H 8.273 8.273 7.331 0.942 RESID 107 (K): N 120.049 120.049 121.318 -1.269 RESID 107 (K): HA 3.907 3.907 4.151 -0.244 RESID 107 (K): CA 59.455 59.455 59.027 0.428 RESID 107 (K): CB 32.362 32.362 31.884 0.478 RESID 107 (K): H 7.691 7.691 7.923 -0.232 RESID 108 (Q): N 118.375 118.375 118.757 -0.382 RESID 108 (Q): HA 4.018 4.018 4.219 -0.201 RESID 108 (Q): CA 57.983 57.983 58.508 -0.525 RESID 108 (Q): CB 27.655 27.655 28.853 -1.198 RESID 108 (Q): H 7.888 7.888 7.833 0.055 RESID 109 (L): N 118.066 118.066 118.121 -0.055 RESID 109 (L): HA 4.182 4.182 4.480 -0.298 RESID 109 (L): CA 56.467 56.467 56.236 0.231 RESID 109 (L): CB 41.810 41.810 41.404 0.406 RESID 109 (L): H 8.269 8.269 7.767 0.502 RESID 110 (A): N 120.909 120.909 121.516 -0.607 RESID 110 (A): HA 4.032 4.032 4.036 -0.004 RESID 110 (A): CA 54.240 54.240 54.613 -0.373 RESID 110 (A): CB 18.667 18.667 18.467 0.200 RESID 110 (A): H 8.171 8.171 7.715 0.456 RESID 111 (Y): N 114.611 114.611 116.000 -1.389 RESID 111 (Y): HA 4.642 4.642 4.583 0.059 RESID 111 (Y): CA 57.927 57.927 59.278 -1.351 RESID 111 (Y): CB 38.472 38.472 39.850 -1.379 RESID 111 (Y): H 7.763 7.763 7.857 -0.094 RESID 112 (G): N 107.916 107.916 103.674 4.242 RESID 112 (G): CA 46.208 46.208 45.263 0.945 RESID 112 (G): H 7.941 7.941 7.778 0.163 RESID 113 (E): N 119.571 119.571 118.176 1.395 RESID 113 (E): HA 4.390 4.390 4.228 0.162 RESID 113 (E): CA 56.025 56.025 57.498 -1.472 RESID 113 (E): CB 30.403 30.403 29.737 0.666 RESID 113 (E): H 8.166 8.166 8.792 -0.626 RESID 114 (D): N 121.457 121.457 121.403 0.054 RESID 114 (D): HA 4.625 4.625 4.566 0.059 RESID 114 (D): CA 55.075 55.075 54.950 0.126 RESID 114 (D): CB 40.997 40.997 40.537 0.460 RESID 114 (D): H 8.560 8.560 8.059 0.501 RESID 115 (V): N 120.645 120.645 122.895 -2.250 RESID 115 (V): HA 4.079 4.079 3.969 0.110 RESID 115 (V): CA 63.518 63.518 63.825 -0.307 RESID 115 (V): CB 31.833 31.833 32.739 -0.906 RESID 115 (V): H 8.659 8.659 8.187 0.472 RESID 116 (I): N 120.775 120.775 119.020 1.755 RESID 116 (I): HA 4.663 4.663 4.709 -0.046 RESID 116 (I): CA 59.736 59.736 58.743 0.993 RESID 116 (I): CB 39.798 39.798 35.293 4.505 RESID 116 (I): H 7.881 7.881 8.107 -0.226 RESID 117 (S): N 121.192 121.192 118.223 2.969 RESID 117 (S): HA 4.641 4.641 4.291 0.350 RESID 117 (S): CA 57.846 57.846 59.576 -1.730 RESID 117 (S): CB 63.962 63.962 63.602 0.360 RESID 117 (S): H 8.767 8.767 7.908 0.859 RESID 118 (K): N 124.317 124.317 117.997 6.320 RESID 118 (K): HA 4.356 4.356 4.404 -0.048 RESID 118 (K): CA 56.537 56.537 56.046 0.491 RESID 118 (K): CB 33.050 33.050 33.770 -0.720 RESID 118 (K): H 8.633 8.633 8.286 0.347 N HA C CA CB H RESID 11 (M): -6.249 0.049 ----- 1.047 0.600 -0.402 RESID 12 (N): -3.803 0.036 ----- 0.272 -0.647 0.300 RESID 13 (S): -2.993 -0.032 ----- 0.073 -0.800 -0.310 RESID 14 (Q): -0.311 -0.133 ----- 1.058 -1.228 0.035 RESID 15 (R): -0.936 0.295 ----- -0.735 0.955 -0.429 RESID 16 (L): 6.056 -0.346 ----- 1.479 -1.473 0.545 RESID 17 (I): 0.376 0.193 ----- -0.786 0.876 -0.276 RESID 18 (H): -1.745 0.283 ----- -1.269 0.490 0.403 RESID 19 (I): 0.002 0.407 ----- -1.486 -0.547 -0.101 RESID 20 (K): -0.597 0.045 ----- -0.741 0.251 0.268 RESID 21 (T): -7.272 0.305 ----- -1.598 1.070 -0.264 RESID 22 (L): -2.473 0.104 ----- 0.017 1.740 0.708 RESID 23 (T): -0.389 -0.032 ----- -0.004 0.373 -0.253 RESID 24 (T): -1.416 0.230 ----- 1.985 0.004 0.917 RESID 25 (P): ----- 0.216 ----- 0.233 -0.124 ----- RESID 26 (N): -3.357 0.321 ----- -1.503 2.141 -0.761 RESID 27 (E): 3.812 0.256 ----- 0.345 -0.310 0.475 RESID 28 (N): -2.221 0.030 ----- -0.147 -0.143 0.118 RESID 29 (A): 1.973 0.856 ----- 0.742 -0.403 0.722 RESID 30 (L): 3.832 0.242 ----- -1.331 0.425 0.277 RESID 31 (K): -3.060 0.393 ----- -0.448 1.968 0.298 RESID 32 (F): -0.844 0.137 ----- -0.796 -0.490 0.361 RESID 33 (L): -1.528 0.090 ----- 0.638 -1.000 0.229 RESID 34 (S): -5.043 -0.085 ----- -1.226 0.390 -0.313 RESID 35 (T): -2.089 0.261 ----- -1.651 1.179 0.156 RESID 36 (D): -1.819 0.270 ----- -0.423 0.394 0.580 RESID 37 (G): -1.162 ----- ----- 0.945 ----- 0.307 RESID 38 (E): -0.767 -0.124 ----- 1.896 1.493 -0.091 RESID 39 (M): -1.562 0.489 ----- -2.029 -0.076 0.710 RESID 40 (L): -3.730 -0.399 ----- 0.593 -0.053 0.315 RESID 41 (Q): -0.861 0.130 ----- 0.241 5.070 0.687 RESID 42 (T): -5.202 -0.240 ----- 0.570 -0.417 0.164 RESID 43 (R): 0.558 0.086 ----- 0.824 -0.516 0.156 RESID 44 (G): 1.915 ----- ----- 0.017 ----- 1.141 RESID 45 (S): 1.762 -0.260 ----- 1.669 -0.224 0.297 RESID 46 (K): 2.934 -0.181 ----- 0.929 -0.468 0.202 RESID 47 (S): 2.002 0.180 ----- -0.298 0.965 0.095 RESID 48 (I): -4.304 0.409 ----- -1.630 3.015 0.310 RESID 49 (V): -1.008 0.190 ----- -0.480 0.698 -0.123 RESID 50 (I): -3.205 0.165 ----- 1.083 2.358 0.140 RESID 51 (K): -0.187 0.001 ----- -0.265 0.185 1.634 RESID 52 (N): -1.901 -0.985 ----- -0.026 -1.277 -0.939 RESID 53 (T): -7.001 -0.007 ----- -2.944 0.163 -1.190 RESID 54 (D): 0.521 0.064 ----- -0.518 0.702 0.234 RESID 55 (E): 1.900 0.000 ----- 0.553 0.034 0.294 RESID 56 (N): -1.507 -0.084 ----- 0.269 0.519 0.131 RESID 57 (L): -0.571 -0.026 ----- 0.321 0.926 0.244 RESID 58 (I): 0.647 -0.125 ----- 0.895 0.934 0.640 RESID 59 (N): -2.305 0.095 ----- -0.654 -0.393 -0.198 RESID 60 (H): -0.144 0.067 ----- 0.014 -0.137 0.201 RESID 61 (S): 0.306 -0.160 ----- -1.295 -0.802 0.133 RESID 62 (K): 3.734 -0.306 ----- 0.785 -0.834 0.775 RESID 63 (L): -0.923 0.135 ----- -0.275 0.339 0.535 RESID 64 (A): -1.234 -0.222 ----- -0.119 0.180 -0.601 RESID 65 (Q): -3.048 -0.025 ----- 0.061 0.098 0.634 RESID 66 (Q): -2.739 -0.007 ----- 0.111 1.118 0.478 RESID 67 (I): -0.236 -0.283 ----- 0.797 -0.858 0.324 RESID 68 (F): -2.461 0.017 ----- -0.534 -0.764 0.193 RESID 69 (L): -2.759 0.200 ----- -0.414 1.009 0.016 RESID 70 (Q): -0.830 0.078 ----- -0.481 -0.165 0.252 RESID 71 (C): -2.540 0.047 ----- 0.020 0.350 0.428 RESID 72 (P): ----- 0.050 ----- 0.426 -0.890 ----- RESID 73 (G): -0.603 ----- ----- 0.943 ----- 0.345 RESID 74 (V): -0.963 -0.263 ----- 2.568 -2.584 0.323 RESID 75 (E): 3.274 -0.012 ----- 0.273 0.152 0.440 RESID 76 (S): -1.786 0.037 ----- 0.233 -0.027 0.214 RESID 77 (L): -5.226 0.587 ----- -0.481 0.408 0.344 RESID 78 (M): -3.370 0.375 ----- -0.207 1.867 0.285 RESID 79 (I): -0.196 -0.285 ----- 2.564 2.482 0.887 RESID 80 (G): 3.489 ----- ----- 0.690 ----- 0.320 RESID 81 (D): 1.124 0.371 ----- -2.405 -1.317 -0.578 RESID 82 (D): 0.456 0.246 ----- -2.791 -0.248 0.442 RESID 83 (F): -5.673 0.979 ----- -1.343 1.824 -0.522 RESID 84 (L): -0.886 0.410 ----- -0.967 2.083 0.358 RESID 85 (T): 0.057 0.462 ----- -0.128 0.419 0.964 RESID 86 (I): -1.683 0.442 ----- -1.988 1.633 0.437 RESID 87 (N): -0.446 0.220 ----- -0.392 -2.196 -0.145 RESID 88 (K): 1.074 0.527 ----- -0.532 0.975 0.811 RESID 89 (D): 1.406 -0.194 ----- 0.841 -0.412 -0.151 RESID 90 (R): 1.176 -0.151 ----- 0.567 0.512 -0.140 RESID 91 (M): -2.182 0.158 ----- -1.967 -2.091 0.886 RESID 92 (V): 1.674 0.170 ----- 0.133 0.065 0.124 RESID 93 (H): 2.665 -0.070 ----- -0.332 0.117 0.710 RESID 94 (W): ----- 0.621 ----- -0.373 0.024 ----- RESID 95 (N): ----- 0.158 ----- 0.078 -0.812 ----- RESID 96 (S): -2.674 0.301 ----- -1.247 0.875 -0.364 RESID 97 (I): -4.485 0.367 ----- -0.293 4.378 0.278 RESID 98 (K): -1.560 -0.242 ----- 0.578 -0.120 0.483 RESID 99 (P): ----- -0.062 ----- 0.637 -0.715 ----- RESID 100 (E): -1.604 0.062 ----- -0.670 0.162 -0.165 RESID 101 (I): -2.401 -0.207 ----- -2.082 -1.735 0.124 RESID 102 (I): -1.578 -0.160 ----- 0.094 -0.298 0.093 RESID 103 (D): 2.370 -0.063 ----- 0.796 0.307 0.157 RESID 104 (L): -1.651 -0.003 ----- -0.083 0.312 0.104 RESID 105 (L): 2.297 -0.091 ----- -0.461 1.168 0.611 RESID 106 (T): 1.225 -0.387 ----- 0.887 -0.191 0.942 RESID 107 (K): -1.269 -0.244 ----- 0.428 0.478 -0.232 RESID 108 (Q): -0.382 -0.201 ----- -0.525 -1.198 0.055 RESID 109 (L): -0.055 -0.298 ----- 0.231 0.406 0.502 RESID 110 (A): -0.607 -0.004 ----- -0.373 0.200 0.456 RESID 111 (Y): -1.389 0.059 ----- -1.351 -1.379 -0.094 RESID 112 (G): 4.242 ----- ----- 0.945 ----- 0.163 RESID 113 (E): 1.395 0.162 ----- -1.472 0.666 -0.626 RESID 114 (D): 0.054 0.059 ----- 0.126 0.460 0.501 RESID 115 (V): -2.250 0.110 ----- -0.307 -0.906 0.472 RESID 116 (I): 1.755 -0.046 ----- 0.993 4.505 -0.226 RESID 117 (S): 2.969 0.350 ----- -1.730 0.360 0.859 RESID 118 (K): 6.320 -0.048 ----- 0.491 -0.720 0.347 DATA CS_STAT_INFO N RMS: 2.669 ppm Count: 103 Average Difference: 0.717 +/- 2.583 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 104 Average Difference: -0.071 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 108 Average Difference: 0.135 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 103 Average Difference: -0.271 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 103 Average Difference: -0.219 +/- 0.446 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.716 -0.036 RESID 11 (M): N 120.918 120.918 123.846 -2.928 RESID 11 (M): HA 4.435 4.435 4.425 0.010 RESID 11 (M): CA 55.736 55.736 54.284 1.452 RESID 11 (M): CB 32.501 32.501 30.161 2.340 RESID 11 (M): H 8.289 8.289 8.454 -0.165 RESID 12 (N): N 120.356 120.356 122.042 -1.686 RESID 12 (N): HA 4.758 4.758 4.909 -0.151 RESID 12 (N): CA 53.488 53.488 52.929 0.559 RESID 12 (N): CB 38.576 38.576 38.694 -0.118 RESID 12 (N): H 8.583 8.583 8.002 0.581 RESID 13 (S): N 116.582 116.582 117.464 -0.882 RESID 13 (S): HA 4.378 4.378 4.436 -0.058 RESID 13 (S): CA 58.842 58.842 58.228 0.614 RESID 13 (S): CB 63.403 63.403 64.696 -1.293 RESID 13 (S): H 8.319 8.319 8.412 -0.093 RESID 14 (Q): N 121.369 121.369 123.213 -1.844 RESID 14 (Q): HA 4.318 4.318 4.649 -0.331 RESID 14 (Q): CA 56.099 56.099 55.813 0.286 RESID 14 (Q): CB 28.944 28.944 30.636 -1.692 RESID 14 (Q): H 8.365 8.365 8.414 -0.049 RESID 15 (R): N 121.565 121.565 124.497 -2.932 RESID 15 (R): HA 4.314 4.314 4.803 -0.489 RESID 15 (R): CA 55.888 55.888 55.689 0.199 RESID 15 (R): CB 30.427 30.427 31.062 -0.635 RESID 15 (R): H 8.084 8.084 8.725 -0.641 RESID 16 (L): N 123.810 123.810 118.003 5.807 RESID 16 (L): HA 4.343 4.343 4.767 -0.424 RESID 16 (L): CA 54.640 54.640 53.586 1.054 RESID 16 (L): CB 42.062 42.062 44.207 -2.145 RESID 16 (L): H 8.254 8.254 8.176 0.078 RESID 17 (I): N 122.996 122.996 123.075 -0.079 RESID 17 (I): HA 4.154 4.154 4.227 -0.073 RESID 17 (I): CA 60.214 60.214 60.656 -0.441 RESID 17 (I): CB 38.784 38.784 36.322 2.462 RESID 17 (I): H 8.006 8.006 8.538 -0.532 RESID 18 (H): N 126.123 126.123 127.788 -1.665 RESID 18 (H): HA 4.845 4.845 4.494 0.351 RESID 18 (H): CA 55.205 55.205 56.723 -1.518 RESID 18 (H): CB 30.197 30.197 31.050 -0.853 RESID 18 (H): H 9.025 9.025 8.436 0.589 RESID 19 (I): N 124.783 124.783 124.329 0.454 RESID 19 (I): HA 4.990 4.990 4.178 0.812 RESID 19 (I): CA 57.508 57.508 58.478 -0.970 RESID 19 (I): CB 38.350 38.350 38.884 -0.534 RESID 19 (I): H 8.485 8.485 7.976 0.509 RESID 20 (K): N 128.184 128.184 128.790 -0.606 RESID 20 (K): HA 4.759 4.759 4.544 0.215 RESID 20 (K): CA 54.129 54.129 55.338 -1.209 RESID 20 (K): CB 35.641 35.641 34.450 1.191 RESID 20 (K): H 9.253 9.253 8.690 0.563 RESID 21 (T): N 114.649 114.649 117.788 -3.139 RESID 21 (T): HA 4.930 4.930 4.657 0.273 RESID 21 (T): CA 60.191 60.191 61.712 -1.521 RESID 21 (T): CB 69.966 69.966 70.503 -0.537 RESID 21 (T): H 8.232 8.232 8.217 0.015 RESID 22 (L): N 125.973 125.973 128.090 -2.117 RESID 22 (L): HA 4.679 4.679 4.692 -0.013 RESID 22 (L): CA 53.753 53.753 53.347 0.406 RESID 22 (L): CB 45.134 45.134 44.500 0.634 RESID 22 (L): H 9.156 9.156 8.652 0.504 RESID 23 (T): N 112.582 112.582 112.489 0.093 RESID 23 (T): HA 4.281 4.281 4.241 0.040 RESID 23 (T): CA 61.474 61.474 62.177 -0.703 RESID 23 (T): CB 69.759 69.759 69.360 0.399 RESID 23 (T): H 7.912 7.912 8.256 -0.344 RESID 24 (T): N 112.952 112.952 113.422 -0.470 RESID 24 (T): HA 5.040 5.040 4.650 0.390 RESID 24 (T): CA 60.000 60.000 58.214 1.786 RESID 24 (T): CB 69.872 69.872 70.549 -0.677 RESID 24 (T): H 8.793 8.793 7.851 0.942 RESID 25 (P): HA 4.445 4.445 4.333 0.112 RESID 25 (P): CA 64.322 64.322 63.633 0.689 RESID 25 (P): CB 31.580 31.580 32.072 -0.492 RESID 26 (N): N 115.534 115.534 118.668 -3.134 RESID 26 (N): HA 4.935 4.935 4.852 0.083 RESID 26 (N): CA 51.037 51.037 52.084 -1.047 RESID 26 (N): CB 39.722 39.722 40.084 -0.362 RESID 26 (N): H 7.774 7.774 8.102 -0.328 RESID 27 (E): N 127.099 127.099 126.267 0.832 RESID 27 (E): HA 4.410 4.410 4.070 0.340 RESID 27 (E): CA 58.958 58.958 59.575 -0.617 RESID 27 (E): CB 29.105 29.105 29.509 -0.404 RESID 27 (E): H 9.428 9.428 9.016 0.412 RESID 28 (N): N 115.176 115.176 116.416 -1.240 RESID 28 (N): HA 4.986 4.986 4.670 0.316 RESID 28 (N): CA 53.784 53.784 54.580 -0.795 RESID 28 (N): CB 38.545 38.545 38.261 0.284 RESID 28 (N): H 8.591 8.591 8.592 -0.001 RESID 29 (A): N 123.317 123.317 121.162 2.155 RESID 29 (A): HA 6.376 6.376 5.676 0.700 RESID 29 (A): CA 51.310 51.310 50.445 0.865 RESID 29 (A): CB 22.158 22.158 21.599 0.559 RESID 29 (A): H 8.210 8.210 7.264 0.946 RESID 30 (L): N 124.426 124.426 122.374 2.052 RESID 30 (L): HA 4.508 4.508 4.354 0.154 RESID 30 (L): CA 53.660 53.660 54.909 -1.249 RESID 30 (L): CB 46.551 46.551 45.923 0.628 RESID 30 (L): H 8.550 8.550 8.018 0.532 RESID 31 (K): N 123.555 123.555 124.764 -1.209 RESID 31 (K): HA 5.139 5.139 5.053 0.086 RESID 31 (K): CA 55.083 55.083 54.575 0.508 RESID 31 (K): CB 35.171 35.171 33.504 1.667 RESID 31 (K): H 8.169 8.169 7.923 0.246 RESID 32 (F): N 124.529 124.529 122.676 1.853 RESID 32 (F): HA 4.975 4.975 4.813 0.162 RESID 32 (F): CA 56.474 56.474 57.168 -0.694 RESID 32 (F): CB 40.077 40.077 40.270 -0.194 RESID 32 (F): H 9.634 9.634 8.845 0.789 RESID 33 (L): N 122.712 122.712 126.929 -4.217 RESID 33 (L): HA 5.064 5.064 4.921 0.143 RESID 33 (L): CA 54.387 54.387 53.658 0.729 RESID 33 (L): CB 45.826 45.826 44.420 1.406 RESID 33 (L): H 9.174 9.174 8.606 0.568 RESID 34 (S): N 117.120 117.120 123.789 -6.669 RESID 34 (S): HA 5.116 5.116 4.796 0.320 RESID 34 (S): CA 56.626 56.626 58.812 -2.186 RESID 34 (S): CB 64.053 64.053 63.421 0.632 RESID 34 (S): H 8.979 8.979 8.786 0.193 RESID 35 (T): N 117.097 117.097 117.689 -0.592 RESID 35 (T): HA 4.460 4.460 4.545 -0.085 RESID 35 (T): CA 62.944 62.944 61.673 1.271 RESID 35 (T): CB 69.779 69.779 69.590 0.189 RESID 35 (T): H 8.646 8.646 8.480 0.166 RESID 36 (D): N 120.039 120.039 119.386 0.653 RESID 36 (D): HA 4.855 4.855 4.821 0.034 RESID 36 (D): CA 54.741 54.741 53.988 0.753 RESID 36 (D): CB 41.519 41.519 43.236 -1.718 RESID 36 (D): H 8.711 8.711 7.825 0.886 RESID 37 (G): N 107.015 107.015 113.041 -6.026 RESID 37 (G): CA 45.629 45.629 45.415 0.214 RESID 37 (G): H 8.020 8.020 8.605 -0.585 RESID 38 (E): N 120.021 120.021 121.441 -1.420 RESID 38 (E): HA 4.278 4.278 4.721 -0.443 RESID 38 (E): CA 57.143 57.143 54.795 2.348 RESID 38 (E): CB 29.317 29.317 33.048 -3.731 RESID 38 (E): H 8.101 8.101 8.052 0.049 RESID 39 (M): N 121.372 121.372 115.815 5.557 RESID 39 (M): HA 4.799 4.799 4.822 -0.023 RESID 39 (M): CA 54.229 54.229 54.474 -0.245 RESID 39 (M): CB 33.392 33.392 34.555 -1.163 RESID 39 (M): H 8.571 8.571 8.208 0.363 RESID 40 (L): N 121.913 121.913 119.587 2.326 RESID 40 (L): HA 4.259 4.259 4.241 0.018 RESID 40 (L): CA 57.144 57.144 56.327 0.817 RESID 40 (L): CB 42.426 42.426 42.498 -0.072 RESID 40 (L): H 8.572 8.572 8.362 0.210 RESID 41 (Q): N 114.647 114.647 116.148 -1.501 RESID 41 (Q): HA 4.668 4.668 4.508 0.160 RESID 41 (Q): CA 54.397 54.397 54.639 -0.242 RESID 41 (Q): CB 35.290 35.290 32.193 3.097 RESID 41 (Q): H 8.420 8.420 7.640 0.780 RESID 42 (T): N 111.706 111.706 121.310 -9.604 RESID 42 (T): HA 4.038 4.038 4.084 -0.046 RESID 42 (T): CA 63.082 63.082 63.664 -0.582 RESID 42 (T): CB 69.264 69.264 68.636 0.628 RESID 42 (T): H 8.205 8.205 8.563 -0.358 RESID 43 (R): N 126.367 126.367 129.259 -2.892 RESID 43 (R): HA 4.149 4.149 3.987 0.162 RESID 43 (R): CA 57.433 57.433 57.791 -0.358 RESID 43 (R): CB 28.927 28.927 29.694 -0.767 RESID 43 (R): H 8.885 8.885 8.127 0.758 RESID 44 (G): N 116.299 116.299 113.351 2.948 RESID 44 (G): CA 44.876 44.876 44.973 -0.097 RESID 44 (G): H 9.999 9.999 8.481 1.518 RESID 45 (S): N 117.374 117.374 116.823 0.551 RESID 45 (S): HA 4.316 4.316 4.749 -0.433 RESID 45 (S): CA 59.967 59.967 57.371 2.596 RESID 45 (S): CB 63.866 63.866 64.510 -0.644 RESID 45 (S): H 8.034 8.034 8.095 -0.061 RESID 46 (K): N 124.024 124.024 120.883 3.141 RESID 46 (K): HA 4.257 4.257 4.501 -0.244 RESID 46 (K): CA 56.302 56.302 54.895 1.407 RESID 46 (K): CB 32.677 32.677 33.054 -0.378 RESID 46 (K): H 8.560 8.560 8.295 0.265 RESID 47 (S): N 119.851 119.851 114.772 5.079 RESID 47 (S): HA 4.824 4.824 4.801 0.023 RESID 47 (S): CA 57.920 57.920 57.587 0.333 RESID 47 (S): CB 63.770 63.770 63.916 -0.146 RESID 47 (S): H 8.663 8.663 8.190 0.473 RESID 48 (I): N 124.054 124.054 127.861 -3.807 RESID 48 (I): HA 4.357 4.357 4.161 0.196 RESID 48 (I): CA 60.112 60.112 60.554 -0.442 RESID 48 (I): CB 41.097 41.097 38.882 2.216 RESID 48 (I): H 8.619 8.619 8.630 -0.011 RESID 49 (V): N 128.260 128.260 128.834 -0.574 RESID 49 (V): HA 4.732 4.732 4.632 0.100 RESID 49 (V): CA 62.012 62.012 62.329 -0.317 RESID 49 (V): CB 32.611 32.611 31.924 0.687 RESID 49 (V): H 8.498 8.498 8.640 -0.142 RESID 50 (I): N 127.715 127.715 130.719 -3.004 RESID 50 (I): HA 4.503 4.503 4.366 0.137 RESID 50 (I): CA 61.490 61.490 60.379 1.111 RESID 50 (I): CB 40.463 40.463 38.096 2.366 RESID 50 (I): H 9.236 9.236 9.032 0.204 RESID 51 (K): N 127.422 127.422 127.712 -0.290 RESID 51 (K): HA 4.660 4.660 4.806 -0.146 RESID 51 (K): CA 55.550 55.550 55.811 -0.261 RESID 51 (K): CB 33.943 33.943 33.895 0.048 RESID 51 (K): H 9.673 9.673 8.707 0.966 RESID 52 (N): N 117.981 117.981 120.812 -2.831 RESID 52 (N): HA 2.748 2.748 3.997 -1.249 RESID 52 (N): CA 55.167 55.167 55.086 0.081 RESID 52 (N): CB 36.383 36.383 37.818 -1.435 RESID 52 (N): H 8.119 8.119 8.992 -0.873 RESID 53 (T): N 105.425 105.425 112.476 -7.051 RESID 53 (T): HA 4.218 4.218 4.277 -0.059 RESID 53 (T): CA 60.619 60.619 62.597 -1.978 RESID 53 (T): CB 69.221 69.221 69.304 -0.083 RESID 53 (T): H 6.908 6.908 8.106 -1.198 RESID 54 (D): N 125.547 125.547 124.440 1.107 RESID 54 (D): HA 4.966 4.966 4.921 0.045 RESID 54 (D): CA 53.513 53.513 53.477 0.035 RESID 54 (D): CB 39.956 39.956 41.615 -1.659 RESID 54 (D): H 7.811 7.811 7.470 0.341 RESID 55 (E): N 123.946 123.946 124.205 -0.259 RESID 55 (E): HA 3.823 3.823 3.845 -0.022 RESID 55 (E): CA 60.124 60.124 60.175 -0.051 RESID 55 (E): CB 29.932 29.932 29.129 0.803 RESID 55 (E): H 7.919 7.919 8.517 -0.598 RESID 56 (N): N 115.295 115.295 118.727 -3.432 RESID 56 (N): HA 4.554 4.554 4.498 0.056 RESID 56 (N): CA 56.108 56.108 55.994 0.114 RESID 56 (N): CB 38.267 38.267 38.277 -0.010 RESID 56 (N): H 8.728 8.728 8.354 0.374 RESID 57 (L): N 120.223 120.223 119.065 1.158 RESID 57 (L): HA 4.235 4.235 4.025 0.210 RESID 57 (L): CA 57.589 57.589 57.280 0.309 RESID 57 (L): CB 42.912 42.912 41.854 1.058 RESID 57 (L): H 7.621 7.621 7.433 0.188 RESID 58 (I): N 120.489 120.489 119.332 1.157 RESID 58 (I): HA 3.536 3.536 3.786 -0.250 RESID 58 (I): CA 66.339 66.339 64.870 1.470 RESID 58 (I): CB 38.393 38.393 37.940 0.453 RESID 58 (I): H 8.461 8.461 7.470 0.991 RESID 59 (N): N 114.873 114.873 115.088 -0.215 RESID 59 (N): HA 4.478 4.478 4.480 -0.002 RESID 59 (N): CA 54.955 54.955 55.063 -0.108 RESID 59 (N): CB 38.035 38.035 38.215 -0.180 RESID 59 (N): H 7.958 7.958 8.201 -0.243 RESID 60 (H): N 115.059 115.059 119.078 -4.019 RESID 60 (H): HA 4.768 4.768 4.452 0.316 RESID 60 (H): CA 56.337 56.337 58.398 -2.061 RESID 60 (H): CB 29.816 29.816 30.954 -1.138 RESID 60 (H): H 7.633 7.633 7.629 0.004 RESID 61 (S): N 115.447 115.447 116.598 -1.151 RESID 61 (S): HA 5.135 5.135 4.650 0.485 RESID 61 (S): CA 56.072 56.072 57.893 -1.821 RESID 61 (S): CB 63.806 63.806 63.902 -0.096 RESID 61 (S): H 7.849 7.849 7.752 0.097 RESID 62 (K): N 132.090 132.090 127.814 4.276 RESID 62 (K): HA 4.044 4.044 3.987 0.057 RESID 62 (K): CA 59.545 59.545 59.782 -0.237 RESID 62 (K): CB 31.539 31.539 32.310 -0.771 RESID 62 (K): H 9.021 9.021 8.749 0.272 RESID 63 (L): N 118.793 118.793 119.744 -0.951 RESID 63 (L): HA 4.126 4.126 3.930 0.196 RESID 63 (L): CA 57.650 57.650 58.295 -0.645 RESID 63 (L): CB 41.779 41.779 41.535 0.243 RESID 63 (L): H 8.567 8.567 8.317 0.250 RESID 64 (A): N 118.752 118.752 119.937 -1.185 RESID 64 (A): HA 3.620 3.620 3.722 -0.102 RESID 64 (A): CA 55.057 55.057 55.161 -0.104 RESID 64 (A): CB 18.585 18.585 17.962 0.623 RESID 64 (A): H 7.645 7.645 8.141 -0.496 RESID 65 (Q): N 115.176 115.176 117.666 -2.490 RESID 65 (Q): HA 3.946 3.946 4.107 -0.161 RESID 65 (Q): CA 59.257 59.257 59.087 0.170 RESID 65 (Q): CB 28.600 28.600 28.551 0.049 RESID 65 (Q): H 8.539 8.539 7.847 0.692 RESID 66 (Q): N 115.801 115.801 118.392 -2.591 RESID 66 (Q): HA 4.066 4.066 4.108 -0.042 RESID 66 (Q): CA 58.560 58.560 58.179 0.381 RESID 66 (Q): CB 29.497 29.497 28.384 1.113 RESID 66 (Q): H 8.125 8.125 7.852 0.273 RESID 67 (I): N 119.874 119.874 120.449 -0.575 RESID 67 (I): HA 3.337 3.337 3.540 -0.203 RESID 67 (I): CA 66.043 66.043 65.434 0.609 RESID 67 (I): CB 36.918 36.918 37.548 -0.630 RESID 67 (I): H 8.281 8.281 7.817 0.464 RESID 68 (F): N 114.873 114.873 117.112 -2.239 RESID 68 (F): HA 4.495 4.495 4.530 -0.035 RESID 68 (F): CA 60.691 60.691 60.522 0.169 RESID 68 (F): CB 37.648 37.648 38.388 -0.740 RESID 68 (F): H 8.255 8.255 7.835 0.420 RESID 69 (L): N 117.763 117.763 119.723 -1.960 RESID 69 (L): HA 4.295 4.295 4.143 0.152 RESID 69 (L): CA 57.336 57.336 57.533 -0.197 RESID 69 (L): CB 43.128 43.128 41.976 1.152 RESID 69 (L): H 7.747 7.747 7.722 0.025 RESID 70 (Q): N 115.040 115.040 117.978 -2.938 RESID 70 (Q): HA 4.312 4.312 4.236 0.076 RESID 70 (Q): CA 57.230 57.230 57.592 -0.362 RESID 70 (Q): CB 30.022 30.022 29.618 0.404 RESID 70 (Q): H 8.308 8.308 8.421 -0.113 RESID 71 (C): N 115.881 115.881 117.616 -1.735 RESID 71 (C): HA 4.958 4.958 4.862 0.096 RESID 71 (C): CA 55.401 55.401 56.901 -1.500 RESID 71 (C): CB 28.735 28.735 29.341 -0.606 RESID 71 (C): H 8.242 8.242 7.874 0.368 RESID 72 (P): HA 4.563 4.563 4.601 -0.038 RESID 72 (P): CA 64.009 64.009 63.630 0.380 RESID 72 (P): CB 31.411 31.411 32.039 -0.628 RESID 73 (G): N 106.975 106.975 106.239 0.736 RESID 73 (G): CA 45.278 45.278 44.564 0.714 RESID 73 (G): H 8.657 8.657 8.367 0.289 RESID 74 (V): N 119.448 119.448 120.212 -0.764 RESID 74 (V): HA 3.980 3.980 3.853 0.127 RESID 74 (V): CA 63.801 63.801 64.238 -0.437 RESID 74 (V): CB 31.500 31.500 31.674 -0.174 RESID 74 (V): H 7.747 7.747 7.285 0.462 RESID 75 (E): N 129.063 129.063 126.871 2.192 RESID 75 (E): HA 4.467 4.467 4.313 0.154 RESID 75 (E): CA 58.030 58.030 58.465 -0.435 RESID 75 (E): CB 31.612 31.612 31.094 0.518 RESID 75 (E): H 8.994 8.994 8.662 0.332 RESID 76 (S): N 110.068 110.068 110.709 -0.641 RESID 76 (S): HA 5.283 5.283 5.432 -0.149 RESID 76 (S): CA 57.395 57.395 57.497 -0.102 RESID 76 (S): CB 65.281 65.281 66.744 -1.463 RESID 76 (S): H 8.306 8.306 8.431 -0.125 RESID 77 (L): N 117.334 117.334 120.620 -3.286 RESID 77 (L): HA 5.401 5.401 4.786 0.615 RESID 77 (L): CA 53.581 53.581 54.156 -0.574 RESID 77 (L): CB 46.173 46.173 45.741 0.432 RESID 77 (L): H 9.250 9.250 8.948 0.302 RESID 78 (M): N 121.119 121.119 124.973 -3.854 RESID 78 (M): HA 5.367 5.367 4.970 0.397 RESID 78 (M): CA 53.966 53.966 54.155 -0.189 RESID 78 (M): CB 36.374 36.374 33.933 2.441 RESID 78 (M): H 9.333 9.333 8.930 0.403 RESID 79 (I): N 127.512 127.512 127.299 0.213 RESID 79 (I): HA 3.992 3.992 4.216 -0.224 RESID 79 (I): CA 61.626 61.626 59.352 2.273 RESID 79 (I): CB 38.387 38.387 35.702 2.685 RESID 79 (I): H 9.396 9.396 8.738 0.658 RESID 80 (G): N 117.437 117.437 113.867 3.570 RESID 80 (G): CA 43.610 43.610 43.218 0.392 RESID 80 (G): H 7.916 7.916 7.513 0.403 RESID 81 (D): N 118.860 118.860 118.835 0.025 RESID 81 (D): HA 4.673 4.673 4.377 0.296 RESID 81 (D): CA 55.034 55.034 58.460 -3.426 RESID 81 (D): CB 39.674 39.674 41.663 -1.989 RESID 81 (D): H 7.983 7.983 8.581 -0.598 RESID 82 (D): N 118.682 118.682 115.322 3.360 RESID 82 (D): HA 4.819 4.819 4.687 0.132 RESID 82 (D): CA 52.138 52.138 54.785 -2.647 RESID 82 (D): CB 40.994 40.994 41.751 -0.757 RESID 82 (D): H 9.164 9.164 8.668 0.496 RESID 83 (F): N 110.898 110.898 113.630 -2.732 RESID 83 (F): HA 5.850 5.850 5.745 0.105 RESID 83 (F): CA 54.965 54.965 55.041 -0.076 RESID 83 (F): CB 42.746 42.746 42.176 0.570 RESID 83 (F): H 6.887 6.887 7.277 -0.390 RESID 84 (L): N 121.119 121.119 121.463 -0.344 RESID 84 (L): HA 5.233 5.233 4.913 0.320 RESID 84 (L): CA 52.966 52.966 54.422 -1.456 RESID 84 (L): CB 47.408 47.408 45.093 2.315 RESID 84 (L): H 9.118 9.118 8.554 0.564 RESID 85 (T): N 125.430 125.430 125.870 -0.440 RESID 85 (T): HA 5.639 5.639 4.888 0.751 RESID 85 (T): CA 61.743 61.743 62.413 -0.671 RESID 85 (T): CB 69.835 69.835 69.019 0.815 RESID 85 (T): H 9.780 9.780 8.903 0.877 RESID 86 (I): N 126.778 126.778 128.900 -2.122 RESID 86 (I): HA 4.711 4.711 4.294 0.417 RESID 86 (I): CA 57.705 57.705 59.912 -2.207 RESID 86 (I): CB 39.344 39.344 37.399 1.945 RESID 86 (I): H 9.151 9.151 8.706 0.445 RESID 87 (N): N 124.785 124.785 127.310 -2.525 RESID 87 (N): HA 6.026 6.026 5.684 0.342 RESID 87 (N): CA 52.032 52.032 52.361 -0.329 RESID 87 (N): CB 39.679 39.679 40.499 -0.820 RESID 87 (N): H 8.680 8.680 8.815 -0.135 RESID 88 (K): N 122.617 122.617 122.976 -0.359 RESID 88 (K): HA 5.239 5.239 4.708 0.531 RESID 88 (K): CA 53.514 53.514 53.764 -0.250 RESID 88 (K): CB 36.255 36.255 34.703 1.552 RESID 88 (K): H 9.361 9.361 8.490 0.871 RESID 89 (D): N 121.211 121.211 120.522 0.689 RESID 89 (D): HA 4.461 4.461 4.793 -0.332 RESID 89 (D): CA 53.895 53.895 53.791 0.104 RESID 89 (D): CB 42.744 42.744 43.128 -0.384 RESID 89 (D): H 8.454 8.454 8.250 0.204 RESID 90 (R): N 124.551 124.551 124.724 -0.173 RESID 90 (R): HA 4.074 4.074 4.036 0.038 RESID 90 (R): CA 58.109 58.109 58.053 0.056 RESID 90 (R): CB 29.895 29.895 29.628 0.267 RESID 90 (R): H 8.475 8.475 8.562 -0.087 RESID 91 (M): N 115.821 115.821 116.292 -0.471 RESID 91 (M): HA 4.424 4.424 4.166 0.258 RESID 91 (M): CA 55.206 55.206 57.225 -2.019 RESID 91 (M): CB 31.307 31.307 33.346 -2.039 RESID 91 (M): H 8.725 8.725 7.782 0.943 RESID 92 (V): N 119.922 119.922 117.053 2.869 RESID 92 (V): HA 4.106 4.106 3.915 0.191 RESID 92 (V): CA 61.058 61.058 61.466 -0.408 RESID 92 (V): CB 33.144 33.144 32.943 0.201 RESID 92 (V): H 7.348 7.348 7.090 0.258 RESID 93 (H): N 125.619 125.619 122.629 2.990 RESID 93 (H): HA 4.596 4.596 4.709 -0.113 RESID 93 (H): CA 55.394 55.394 55.273 0.121 RESID 93 (H): CB 31.658 31.658 33.196 -1.538 RESID 93 (H): H 8.851 8.851 8.263 0.588 RESID 94 (W): HA 5.000 5.000 4.460 0.540 RESID 94 (W): CA 60.000 60.000 60.598 -0.598 RESID 94 (W): CB 30.000 30.000 29.530 0.470 RESID 95 (N): HA 4.697 4.697 4.521 0.176 RESID 95 (N): CA 56.027 56.027 55.512 0.515 RESID 95 (N): CB 37.151 37.151 37.729 -0.578 RESID 96 (S): N 113.047 113.047 114.457 -1.410 RESID 96 (S): HA 4.628 4.628 4.480 0.148 RESID 96 (S): CA 60.183 60.183 60.867 -0.684 RESID 96 (S): CB 63.901 63.901 64.404 -0.503 RESID 96 (S): H 8.064 8.064 7.701 0.363 RESID 97 (I): N 116.621 116.621 121.424 -4.803 RESID 97 (I): HA 4.642 4.642 4.074 0.568 RESID 97 (I): CA 62.778 62.778 63.375 -0.597 RESID 97 (I): CB 42.427 42.427 38.476 3.951 RESID 97 (I): H 7.705 7.705 7.306 0.399 RESID 98 (K): N 120.198 120.198 121.451 -1.253 RESID 98 (K): HA 4.257 4.257 4.364 -0.107 RESID 98 (K): CA 62.713 62.713 62.086 0.627 RESID 98 (K): CB 30.973 30.973 30.948 0.025 RESID 98 (K): H 9.132 9.132 8.387 0.745 RESID 99 (P): HA 4.284 4.284 4.325 -0.041 RESID 99 (P): CA 66.334 66.334 66.000 0.334 RESID 99 (P): CB 30.401 30.401 30.996 -0.595 RESID 100 (E): N 117.097 117.097 119.000 -1.903 RESID 100 (E): HA 4.152 4.152 4.104 0.048 RESID 100 (E): CA 58.819 58.819 58.893 -0.074 RESID 100 (E): CB 29.416 29.416 28.838 0.578 RESID 100 (E): H 7.447 7.447 7.740 -0.293 RESID 101 (I): N 118.326 118.326 120.586 -2.260 RESID 101 (I): HA 3.364 3.364 3.453 -0.089 RESID 101 (I): CA 63.361 63.361 65.482 -2.121 RESID 101 (I): CB 35.849 35.849 37.374 -1.525 RESID 101 (I): H 7.896 7.896 7.546 0.350 RESID 102 (I): N 118.368 118.368 119.739 -1.371 RESID 102 (I): HA 3.408 3.408 3.346 0.062 RESID 102 (I): CA 66.246 66.246 65.631 0.615 RESID 102 (I): CB 37.240 37.240 37.554 -0.314 RESID 102 (I): H 8.243 8.243 7.980 0.263 RESID 103 (D): N 122.381 122.381 119.984 2.397 RESID 103 (D): HA 4.378 4.378 4.219 0.159 RESID 103 (D): CA 57.982 57.982 57.722 0.260 RESID 103 (D): CB 41.534 41.534 40.948 0.586 RESID 103 (D): H 7.900 7.900 7.720 0.180 RESID 104 (L): N 119.007 119.007 119.952 -0.945 RESID 104 (L): HA 3.998 3.998 3.958 0.040 RESID 104 (L): CA 57.739 57.739 57.742 -0.003 RESID 104 (L): CB 42.142 42.142 41.905 0.237 RESID 104 (L): H 8.261 8.261 8.009 0.252 RESID 105 (L): N 120.443 120.443 118.667 1.776 RESID 105 (L): HA 3.987 3.987 4.079 -0.092 RESID 105 (L): CA 57.501 57.501 57.776 -0.275 RESID 105 (L): CB 42.087 42.087 41.049 1.038 RESID 105 (L): H 9.022 9.022 8.169 0.853 RESID 106 (T): N 114.821 114.821 115.684 -0.863 RESID 106 (T): HA 3.698 3.698 3.987 -0.289 RESID 106 (T): CA 67.610 67.610 66.797 0.813 RESID 106 (T): CB 68.325 68.325 68.898 -0.573 RESID 106 (T): H 8.273 8.273 7.624 0.649 RESID 107 (K): N 120.049 120.049 120.641 -0.592 RESID 107 (K): HA 3.907 3.907 3.816 0.091 RESID 107 (K): CA 59.455 59.455 58.951 0.504 RESID 107 (K): CB 32.362 32.362 31.801 0.561 RESID 107 (K): H 7.691 7.691 7.856 -0.165 RESID 108 (Q): N 118.375 118.375 121.113 -2.738 RESID 108 (Q): HA 4.018 4.018 4.320 -0.302 RESID 108 (Q): CA 57.983 57.983 58.839 -0.856 RESID 108 (Q): CB 27.655 27.655 28.723 -1.068 RESID 108 (Q): H 7.888 7.888 7.839 0.049 RESID 109 (L): N 118.066 118.066 118.009 0.057 RESID 109 (L): HA 4.182 4.182 4.200 -0.018 RESID 109 (L): CA 56.467 56.467 56.365 0.102 RESID 109 (L): CB 41.810 41.810 41.542 0.268 RESID 109 (L): H 8.269 8.269 7.557 0.712 RESID 110 (A): N 120.909 120.909 122.358 -1.449 RESID 110 (A): HA 4.032 4.032 4.041 -0.009 RESID 110 (A): CA 54.240 54.240 54.310 -0.070 RESID 110 (A): CB 18.667 18.667 18.305 0.362 RESID 110 (A): H 8.171 8.171 7.459 0.712 RESID 111 (Y): N 114.611 114.611 116.990 -2.379 RESID 111 (Y): HA 4.642 4.642 4.459 0.183 RESID 111 (Y): CA 57.927 57.927 58.092 -0.165 RESID 111 (Y): CB 38.472 38.472 38.300 0.172 RESID 111 (Y): H 7.763 7.763 7.685 0.078 RESID 112 (G): N 107.916 107.916 107.013 0.903 RESID 112 (G): CA 46.208 46.208 45.019 1.189 RESID 112 (G): H 7.941 7.941 7.749 0.192 RESID 113 (E): N 119.571 119.571 119.693 -0.122 RESID 113 (E): HA 4.390 4.390 4.432 -0.042 RESID 113 (E): CA 56.025 56.025 55.107 0.918 RESID 113 (E): CB 30.403 30.403 31.102 -0.700 RESID 113 (E): H 8.166 8.166 8.160 0.006 RESID 114 (D): N 121.457 121.457 119.738 1.719 RESID 114 (D): HA 4.625 4.625 4.788 -0.163 RESID 114 (D): CA 55.075 55.075 53.698 1.377 RESID 114 (D): CB 40.997 40.997 41.808 -0.811 RESID 114 (D): H 8.560 8.560 8.568 -0.008 RESID 115 (V): N 120.645 120.645 123.254 -2.609 RESID 115 (V): HA 4.079 4.079 4.081 -0.002 RESID 115 (V): CA 63.518 63.518 63.994 -0.476 RESID 115 (V): CB 31.833 31.833 32.848 -1.015 RESID 115 (V): H 8.659 8.659 8.506 0.153 RESID 116 (I): N 120.775 120.775 118.305 2.470 RESID 116 (I): HA 4.663 4.663 4.606 0.057 RESID 116 (I): CA 59.736 59.736 59.705 0.031 RESID 116 (I): CB 39.798 39.798 37.781 2.017 RESID 116 (I): H 7.881 7.881 7.917 -0.036 RESID 117 (S): N 121.192 121.192 121.466 -0.274 RESID 117 (S): HA 4.641 4.641 4.638 0.003 RESID 117 (S): CA 57.846 57.846 57.850 -0.004 RESID 117 (S): CB 63.962 63.962 63.989 -0.027 RESID 117 (S): H 8.767 8.767 8.820 -0.053 RESID 118 (K): N 124.317 124.317 119.967 4.350 RESID 118 (K): HA 4.356 4.356 4.420 -0.064 RESID 118 (K): CA 56.537 56.537 56.391 0.146 RESID 118 (K): CB 33.050 33.050 31.669 1.381 RESID 118 (K): H 8.633 8.633 8.590 0.043 N HA C CA CB H RESID 11 (M): -2.928 0.010 ----- 1.452 2.340 -0.165 RESID 12 (N): -1.686 -0.151 ----- 0.559 -0.118 0.581 RESID 13 (S): -0.882 -0.058 ----- 0.614 -1.293 -0.093 RESID 14 (Q): -1.844 -0.331 ----- 0.286 -1.692 -0.049 RESID 15 (R): -2.932 -0.489 ----- 0.199 -0.635 -0.641 RESID 16 (L): 5.807 -0.424 ----- 1.054 -2.145 0.078 RESID 17 (I): -0.079 -0.073 ----- -0.441 2.462 -0.532 RESID 18 (H): -1.665 0.351 ----- -1.518 -0.853 0.589 RESID 19 (I): 0.454 0.812 ----- -0.970 -0.534 0.509 RESID 20 (K): -0.606 0.215 ----- -1.209 1.191 0.563 RESID 21 (T): -3.139 0.273 ----- -1.521 -0.537 0.015 RESID 22 (L): -2.117 -0.013 ----- 0.406 0.634 0.504 RESID 23 (T): 0.093 0.040 ----- -0.703 0.399 -0.344 RESID 24 (T): -0.470 0.390 ----- 1.786 -0.677 0.942 RESID 25 (P): ----- 0.112 ----- 0.689 -0.492 ----- RESID 26 (N): -3.134 0.083 ----- -1.047 -0.362 -0.328 RESID 27 (E): 0.832 0.340 ----- -0.617 -0.404 0.412 RESID 28 (N): -1.240 0.316 ----- -0.795 0.284 -0.001 RESID 29 (A): 2.155 0.700 ----- 0.865 0.559 0.946 RESID 30 (L): 2.052 0.154 ----- -1.249 0.628 0.532 RESID 31 (K): -1.209 0.086 ----- 0.508 1.667 0.246 RESID 32 (F): 1.853 0.162 ----- -0.694 -0.194 0.789 RESID 33 (L): -4.217 0.143 ----- 0.729 1.406 0.568 RESID 34 (S): -6.669 0.320 ----- -2.186 0.632 0.193 RESID 35 (T): -0.592 -0.085 ----- 1.271 0.189 0.166 RESID 36 (D): 0.653 0.034 ----- 0.753 -1.718 0.886 RESID 37 (G): -6.026 ----- ----- 0.214 ----- -0.585 RESID 38 (E): -1.420 -0.443 ----- 2.348 -3.731 0.049 RESID 39 (M): 5.557 -0.023 ----- -0.245 -1.163 0.363 RESID 40 (L): 2.326 0.018 ----- 0.817 -0.072 0.210 RESID 41 (Q): -1.501 0.160 ----- -0.242 3.097 0.780 RESID 42 (T): -9.604 -0.046 ----- -0.582 0.628 -0.358 RESID 43 (R): -2.892 0.162 ----- -0.358 -0.767 0.758 RESID 44 (G): 2.948 ----- ----- -0.097 ----- 1.518 RESID 45 (S): 0.551 -0.433 ----- 2.596 -0.644 -0.061 RESID 46 (K): 3.141 -0.244 ----- 1.407 -0.378 0.265 RESID 47 (S): 5.079 0.023 ----- 0.333 -0.146 0.473 RESID 48 (I): -3.807 0.196 ----- -0.442 2.216 -0.011 RESID 49 (V): -0.574 0.100 ----- -0.317 0.687 -0.142 RESID 50 (I): -3.004 0.137 ----- 1.111 2.366 0.204 RESID 51 (K): -0.290 -0.146 ----- -0.261 0.048 0.966 RESID 52 (N): -2.831 -1.249 ----- 0.081 -1.435 -0.873 RESID 53 (T): -7.051 -0.059 ----- -1.978 -0.083 -1.198 RESID 54 (D): 1.107 0.045 ----- 0.035 -1.659 0.341 RESID 55 (E): -0.259 -0.022 ----- -0.051 0.803 -0.598 RESID 56 (N): -3.432 0.056 ----- 0.114 -0.010 0.374 RESID 57 (L): 1.158 0.210 ----- 0.309 1.058 0.188 RESID 58 (I): 1.157 -0.250 ----- 1.470 0.453 0.991 RESID 59 (N): -0.215 -0.002 ----- -0.108 -0.180 -0.243 RESID 60 (H): -4.019 0.316 ----- -2.061 -1.138 0.004 RESID 61 (S): -1.151 0.485 ----- -1.821 -0.096 0.097 RESID 62 (K): 4.276 0.057 ----- -0.237 -0.771 0.272 RESID 63 (L): -0.951 0.196 ----- -0.645 0.243 0.250 RESID 64 (A): -1.185 -0.102 ----- -0.104 0.623 -0.496 RESID 65 (Q): -2.490 -0.161 ----- 0.170 0.049 0.692 RESID 66 (Q): -2.591 -0.042 ----- 0.381 1.113 0.273 RESID 67 (I): -0.575 -0.203 ----- 0.609 -0.630 0.464 RESID 68 (F): -2.239 -0.035 ----- 0.169 -0.740 0.420 RESID 69 (L): -1.960 0.152 ----- -0.197 1.152 0.025 RESID 70 (Q): -2.938 0.076 ----- -0.362 0.404 -0.113 RESID 71 (C): -1.735 0.096 ----- -1.500 -0.606 0.368 RESID 72 (P): ----- -0.038 ----- 0.380 -0.628 ----- RESID 73 (G): 0.736 ----- ----- 0.714 ----- 0.289 RESID 74 (V): -0.764 0.127 ----- -0.437 -0.174 0.462 RESID 75 (E): 2.192 0.154 ----- -0.435 0.518 0.332 RESID 76 (S): -0.641 -0.149 ----- -0.102 -1.463 -0.125 RESID 77 (L): -3.286 0.615 ----- -0.574 0.432 0.302 RESID 78 (M): -3.854 0.397 ----- -0.189 2.441 0.403 RESID 79 (I): 0.213 -0.224 ----- 2.273 2.685 0.658 RESID 80 (G): 3.570 ----- ----- 0.392 ----- 0.403 RESID 81 (D): 0.025 0.296 ----- -3.426 -1.989 -0.598 RESID 82 (D): 3.360 0.132 ----- -2.647 -0.757 0.496 RESID 83 (F): -2.732 0.105 ----- -0.076 0.570 -0.390 RESID 84 (L): -0.344 0.320 ----- -1.456 2.315 0.564 RESID 85 (T): -0.440 0.751 ----- -0.671 0.815 0.877 RESID 86 (I): -2.122 0.417 ----- -2.207 1.945 0.445 RESID 87 (N): -2.525 0.342 ----- -0.329 -0.820 -0.135 RESID 88 (K): -0.359 0.531 ----- -0.250 1.552 0.871 RESID 89 (D): 0.689 -0.332 ----- 0.104 -0.384 0.204 RESID 90 (R): -0.173 0.038 ----- 0.056 0.267 -0.087 RESID 91 (M): -0.471 0.258 ----- -2.019 -2.039 0.943 RESID 92 (V): 2.869 0.191 ----- -0.408 0.201 0.258 RESID 93 (H): 2.990 -0.113 ----- 0.121 -1.538 0.588 RESID 94 (W): ----- 0.540 ----- -0.598 0.470 ----- RESID 95 (N): ----- 0.176 ----- 0.515 -0.578 ----- RESID 96 (S): -1.410 0.148 ----- -0.684 -0.503 0.363 RESID 97 (I): -4.803 0.568 ----- -0.597 3.951 0.399 RESID 98 (K): -1.253 -0.107 ----- 0.627 0.025 0.745 RESID 99 (P): ----- -0.041 ----- 0.334 -0.595 ----- RESID 100 (E): -1.903 0.048 ----- -0.074 0.578 -0.293 RESID 101 (I): -2.260 -0.089 ----- -2.121 -1.525 0.350 RESID 102 (I): -1.371 0.062 ----- 0.615 -0.314 0.263 RESID 103 (D): 2.397 0.159 ----- 0.260 0.586 0.180 RESID 104 (L): -0.945 0.040 ----- -0.003 0.237 0.252 RESID 105 (L): 1.776 -0.092 ----- -0.275 1.038 0.853 RESID 106 (T): -0.863 -0.289 ----- 0.813 -0.573 0.649 RESID 107 (K): -0.592 0.091 ----- 0.504 0.561 -0.165 RESID 108 (Q): -2.738 -0.302 ----- -0.856 -1.068 0.049 RESID 109 (L): 0.057 -0.018 ----- 0.102 0.268 0.712 RESID 110 (A): -1.449 -0.009 ----- -0.070 0.362 0.712 RESID 111 (Y): -2.379 0.183 ----- -0.165 0.172 0.078 RESID 112 (G): 0.903 ----- ----- 1.189 ----- 0.192 RESID 113 (E): -0.122 -0.042 ----- 0.918 -0.700 0.006 RESID 114 (D): 1.719 -0.163 ----- 1.377 -0.811 -0.008 RESID 115 (V): -2.609 -0.002 ----- -0.476 -1.015 0.153 RESID 116 (I): 2.470 0.057 ----- 0.031 2.017 -0.036 RESID 117 (S): -0.274 0.003 ----- -0.004 -0.027 -0.053 RESID 118 (K): 4.350 -0.064 ----- 0.146 1.381 0.043 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 103 Average Difference: 0.692 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 104 Average Difference: -0.063 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 108 Average Difference: 0.101 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 103 Average Difference: -0.090 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 103 Average Difference: -0.235 +/- 0.449 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 5.276 -0.596 RESID 11 (M): N 120.918 120.918 125.481 -4.563 RESID 11 (M): HA 4.435 4.435 4.645 -0.210 RESID 11 (M): CA 55.736 55.736 56.132 -0.396 RESID 11 (M): CB 32.501 32.501 33.035 -0.534 RESID 11 (M): H 8.289 8.289 8.298 -0.009 RESID 12 (N): N 120.356 120.356 122.491 -2.135 RESID 12 (N): HA 4.758 4.758 4.888 -0.130 RESID 12 (N): CA 53.488 53.488 53.969 -0.481 RESID 12 (N): CB 38.576 38.576 39.643 -1.067 RESID 12 (N): H 8.583 8.583 8.577 0.006 RESID 13 (S): N 116.582 116.582 119.572 -2.990 RESID 13 (S): HA 4.378 4.378 4.576 -0.198 RESID 13 (S): CA 58.842 58.842 58.334 0.508 RESID 13 (S): CB 63.403 63.403 64.091 -0.688 RESID 13 (S): H 8.319 8.319 8.506 -0.187 RESID 14 (Q): N 121.369 121.369 123.256 -1.887 RESID 14 (Q): HA 4.318 4.318 4.363 -0.045 RESID 14 (Q): CA 56.099 56.099 55.401 0.698 RESID 14 (Q): CB 28.944 28.944 29.188 -0.244 RESID 14 (Q): H 8.365 8.365 8.356 0.009 RESID 15 (R): N 121.565 121.565 124.224 -2.659 RESID 15 (R): HA 4.314 4.314 4.604 -0.290 RESID 15 (R): CA 55.888 55.888 55.166 0.722 RESID 15 (R): CB 30.427 30.427 30.663 -0.236 RESID 15 (R): H 8.084 8.084 8.640 -0.556 RESID 16 (L): N 123.810 123.810 120.558 3.252 RESID 16 (L): HA 4.343 4.343 4.733 -0.390 RESID 16 (L): CA 54.640 54.640 53.784 0.856 RESID 16 (L): CB 42.062 42.062 43.661 -1.599 RESID 16 (L): H 8.254 8.254 8.305 -0.051 RESID 17 (I): N 122.996 122.996 122.695 0.301 RESID 17 (I): HA 4.154 4.154 3.890 0.264 RESID 17 (I): CA 60.214 60.214 61.257 -1.043 RESID 17 (I): CB 38.784 38.784 38.818 -0.034 RESID 17 (I): H 8.006 8.006 7.931 0.075 RESID 18 (H): N 126.123 126.123 126.492 -0.369 RESID 18 (H): HA 4.845 4.845 4.469 0.376 RESID 18 (H): CA 55.205 55.205 56.990 -1.785 RESID 18 (H): CB 30.197 30.197 29.159 1.038 RESID 18 (H): H 9.025 9.025 8.404 0.621 RESID 19 (I): N 124.783 124.783 126.184 -1.401 RESID 19 (I): HA 4.990 4.990 4.926 0.064 RESID 19 (I): CA 57.508 57.508 58.569 -1.061 RESID 19 (I): CB 38.350 38.350 38.422 -0.072 RESID 19 (I): H 8.485 8.485 8.373 0.112 RESID 20 (K): N 128.184 128.184 129.160 -0.976 RESID 20 (K): HA 4.759 4.759 4.542 0.217 RESID 20 (K): CA 54.129 54.129 55.467 -1.338 RESID 20 (K): CB 35.641 35.641 34.102 1.539 RESID 20 (K): H 9.253 9.253 8.727 0.526 RESID 21 (T): N 114.649 114.649 121.833 -7.184 RESID 21 (T): HA 4.930 4.930 4.637 0.293 RESID 21 (T): CA 60.191 60.191 61.544 -1.353 RESID 21 (T): CB 69.966 69.966 68.976 0.990 RESID 21 (T): H 8.232 8.232 8.476 -0.244 RESID 22 (L): N 125.973 125.973 130.693 -4.720 RESID 22 (L): HA 4.679 4.679 4.684 -0.005 RESID 22 (L): CA 53.753 53.753 53.318 0.435 RESID 22 (L): CB 45.134 45.134 45.830 -0.696 RESID 22 (L): H 9.156 9.156 8.575 0.581 RESID 23 (T): N 112.582 112.582 113.804 -1.222 RESID 23 (T): HA 4.281 4.281 4.231 0.050 RESID 23 (T): CA 61.474 61.474 61.379 0.095 RESID 23 (T): CB 69.759 69.759 69.566 0.194 RESID 23 (T): H 7.912 7.912 8.341 -0.429 RESID 24 (T): N 112.952 112.952 114.881 -1.929 RESID 24 (T): HA 5.040 5.040 4.714 0.326 RESID 24 (T): CA 60.000 60.000 58.813 1.187 RESID 24 (T): CB 69.872 69.872 69.519 0.353 RESID 24 (T): H 8.793 8.793 8.116 0.677 RESID 25 (P): HA 4.445 4.445 4.372 0.073 RESID 25 (P): CA 64.322 64.322 63.888 0.434 RESID 25 (P): CB 31.580 31.580 31.834 -0.254 RESID 26 (N): N 115.534 115.534 117.614 -2.080 RESID 26 (N): HA 4.935 4.935 4.854 0.081 RESID 26 (N): CA 51.037 51.037 52.065 -1.028 RESID 26 (N): CB 39.722 39.722 40.044 -0.322 RESID 26 (N): H 7.774 7.774 7.708 0.066 RESID 27 (E): N 127.099 127.099 121.266 5.833 RESID 27 (E): HA 4.410 4.410 4.157 0.253 RESID 27 (E): CA 58.958 58.958 58.918 0.040 RESID 27 (E): CB 29.105 29.105 29.706 -0.601 RESID 27 (E): H 9.428 9.428 8.822 0.606 RESID 28 (N): N 115.176 115.176 117.254 -2.078 RESID 28 (N): HA 4.986 4.986 5.071 -0.085 RESID 28 (N): CA 53.784 53.784 52.683 1.101 RESID 28 (N): CB 38.545 38.545 38.360 0.185 RESID 28 (N): H 8.591 8.591 8.548 0.043 RESID 29 (A): N 123.317 123.317 121.937 1.380 RESID 29 (A): HA 6.376 6.376 4.889 1.487 RESID 29 (A): CA 51.310 51.310 51.051 0.259 RESID 29 (A): CB 22.158 22.158 22.070 0.088 RESID 29 (A): H 8.210 8.210 7.608 0.602 RESID 30 (L): N 124.426 124.426 125.126 -0.700 RESID 30 (L): HA 4.508 4.508 4.391 0.117 RESID 30 (L): CA 53.660 53.660 53.931 -0.271 RESID 30 (L): CB 46.551 46.551 46.164 0.387 RESID 30 (L): H 8.550 8.550 8.068 0.482 RESID 31 (K): N 123.555 123.555 126.357 -2.802 RESID 31 (K): HA 5.139 5.139 4.872 0.267 RESID 31 (K): CA 55.083 55.083 55.673 -0.590 RESID 31 (K): CB 35.171 35.171 33.829 1.342 RESID 31 (K): H 8.169 8.169 8.297 -0.128 RESID 32 (F): N 124.529 124.529 124.695 -0.166 RESID 32 (F): HA 4.975 4.975 4.943 0.032 RESID 32 (F): CA 56.474 56.474 56.958 -0.484 RESID 32 (F): CB 40.077 40.077 41.383 -1.306 RESID 32 (F): H 9.634 9.634 8.825 0.809 RESID 33 (L): N 122.712 122.712 125.061 -2.349 RESID 33 (L): HA 5.064 5.064 4.928 0.136 RESID 33 (L): CA 54.387 54.387 53.276 1.111 RESID 33 (L): CB 45.826 45.826 46.117 -0.291 RESID 33 (L): H 9.174 9.174 8.764 0.410 RESID 34 (S): N 117.120 117.120 122.467 -5.347 RESID 34 (S): HA 5.116 5.116 5.216 -0.100 RESID 34 (S): CA 56.626 56.626 57.785 -1.159 RESID 34 (S): CB 64.053 64.053 64.079 -0.026 RESID 34 (S): H 8.979 8.979 8.365 0.614 RESID 35 (T): N 117.097 117.097 115.101 1.996 RESID 35 (T): HA 4.460 4.460 4.591 -0.131 RESID 35 (T): CA 62.944 62.944 62.549 0.395 RESID 35 (T): CB 69.779 69.779 70.210 -0.432 RESID 35 (T): H 8.646 8.646 8.278 0.368 RESID 36 (D): N 120.039 120.039 123.487 -3.448 RESID 36 (D): HA 4.855 4.855 4.579 0.276 RESID 36 (D): CA 54.741 54.741 56.182 -1.442 RESID 36 (D): CB 41.519 41.519 41.293 0.226 RESID 36 (D): H 8.711 8.711 8.371 0.340 RESID 37 (G): N 107.015 107.015 105.971 1.044 RESID 37 (G): CA 45.629 45.629 45.161 0.468 RESID 37 (G): H 8.020 8.020 8.414 -0.394 RESID 38 (E): N 120.021 120.021 122.349 -2.328 RESID 38 (E): HA 4.278 4.278 4.581 -0.303 RESID 38 (E): CA 57.143 57.143 55.535 1.608 RESID 38 (E): CB 29.317 29.317 27.703 1.614 RESID 38 (E): H 8.101 8.101 8.317 -0.216 RESID 39 (M): N 121.372 121.372 121.506 -0.134 RESID 39 (M): HA 4.799 4.799 4.368 0.431 RESID 39 (M): CA 54.229 54.229 55.974 -1.745 RESID 39 (M): CB 33.392 33.392 32.709 0.683 RESID 39 (M): H 8.571 8.571 8.125 0.446 RESID 40 (L): N 121.913 121.913 123.630 -1.717 RESID 40 (L): HA 4.259 4.259 4.493 -0.234 RESID 40 (L): CA 57.144 57.144 56.640 0.504 RESID 40 (L): CB 42.426 42.426 42.314 0.112 RESID 40 (L): H 8.572 8.572 8.382 0.190 RESID 41 (Q): N 114.647 114.647 115.308 -0.661 RESID 41 (Q): HA 4.668 4.668 4.593 0.075 RESID 41 (Q): CA 54.397 54.397 54.139 0.258 RESID 41 (Q): CB 35.290 35.290 32.457 2.833 RESID 41 (Q): H 8.420 8.420 7.725 0.695 RESID 42 (T): N 111.706 111.706 117.619 -5.913 RESID 42 (T): HA 4.038 4.038 4.342 -0.304 RESID 42 (T): CA 63.082 63.082 62.292 0.790 RESID 42 (T): CB 69.264 69.264 69.577 -0.313 RESID 42 (T): H 8.205 8.205 8.590 -0.385 RESID 43 (R): N 126.367 126.367 129.085 -2.718 RESID 43 (R): HA 4.149 4.149 4.011 0.138 RESID 43 (R): CA 57.433 57.433 57.593 -0.160 RESID 43 (R): CB 28.927 28.927 28.883 0.044 RESID 43 (R): H 8.885 8.885 8.984 -0.099 RESID 44 (G): N 116.299 116.299 114.103 2.196 RESID 44 (G): CA 44.876 44.876 44.882 -0.006 RESID 44 (G): H 9.999 9.999 8.784 1.215 RESID 45 (S): N 117.374 117.374 120.072 -2.698 RESID 45 (S): HA 4.316 4.316 4.582 -0.266 RESID 45 (S): CA 59.967 59.967 58.302 1.665 RESID 45 (S): CB 63.866 63.866 63.987 -0.121 RESID 45 (S): H 8.034 8.034 8.252 -0.218 RESID 46 (K): N 124.024 124.024 125.473 -1.449 RESID 46 (K): HA 4.257 4.257 4.245 0.012 RESID 46 (K): CA 56.302 56.302 56.675 -0.373 RESID 46 (K): CB 32.677 32.677 32.993 -0.316 RESID 46 (K): H 8.560 8.560 8.421 0.139 RESID 47 (S): N 119.851 119.851 116.553 3.298 RESID 47 (S): HA 4.824 4.824 4.598 0.226 RESID 47 (S): CA 57.920 57.920 58.627 -0.707 RESID 47 (S): CB 63.770 63.770 63.032 0.738 RESID 47 (S): H 8.663 8.663 8.365 0.298 RESID 48 (I): N 124.054 124.054 128.263 -4.209 RESID 48 (I): HA 4.357 4.357 4.008 0.349 RESID 48 (I): CA 60.112 60.112 61.489 -1.377 RESID 48 (I): CB 41.097 41.097 38.501 2.596 RESID 48 (I): H 8.619 8.619 8.002 0.617 RESID 49 (V): N 128.260 128.260 129.314 -1.054 RESID 49 (V): HA 4.732 4.732 4.555 0.177 RESID 49 (V): CA 62.012 62.012 61.930 0.082 RESID 49 (V): CB 32.611 32.611 31.924 0.687 RESID 49 (V): H 8.498 8.498 8.671 -0.173 RESID 50 (I): N 127.715 127.715 130.797 -3.082 RESID 50 (I): HA 4.503 4.503 4.267 0.236 RESID 50 (I): CA 61.490 61.490 60.678 0.812 RESID 50 (I): CB 40.463 40.463 37.632 2.832 RESID 50 (I): H 9.236 9.236 8.353 0.883 RESID 51 (K): N 127.422 127.422 127.519 -0.097 RESID 51 (K): HA 4.660 4.660 4.623 0.037 RESID 51 (K): CA 55.550 55.550 55.823 -0.273 RESID 51 (K): CB 33.943 33.943 33.800 0.143 RESID 51 (K): H 9.673 9.673 8.148 1.525 RESID 52 (N): N 117.981 117.981 119.524 -1.543 RESID 52 (N): HA 2.748 2.748 4.288 -1.540 RESID 52 (N): CA 55.167 55.167 55.650 -0.483 RESID 52 (N): CB 36.383 36.383 38.185 -1.802 RESID 52 (N): H 8.119 8.119 8.896 -0.777 RESID 53 (T): N 105.425 105.425 107.653 -2.228 RESID 53 (T): HA 4.218 4.218 4.291 -0.073 RESID 53 (T): CA 60.619 60.619 62.483 -1.864 RESID 53 (T): CB 69.221 69.221 68.765 0.456 RESID 53 (T): H 6.908 6.908 7.925 -1.017 RESID 54 (D): N 125.547 125.547 124.499 1.048 RESID 54 (D): HA 4.966 4.966 4.775 0.191 RESID 54 (D): CA 53.513 53.513 53.282 0.231 RESID 54 (D): CB 39.956 39.956 39.049 0.907 RESID 54 (D): H 7.811 7.811 7.668 0.143 RESID 55 (E): N 123.946 123.946 123.955 -0.009 RESID 55 (E): HA 3.823 3.823 3.792 0.031 RESID 55 (E): CA 60.124 60.124 60.072 0.052 RESID 55 (E): CB 29.932 29.932 29.661 0.271 RESID 55 (E): H 7.919 7.919 7.897 0.022 RESID 56 (N): N 115.295 115.295 117.306 -2.011 RESID 56 (N): HA 4.554 4.554 4.575 -0.021 RESID 56 (N): CA 56.108 56.108 55.983 0.125 RESID 56 (N): CB 38.267 38.267 38.000 0.267 RESID 56 (N): H 8.728 8.728 8.704 0.024 RESID 57 (L): N 120.223 120.223 119.949 0.274 RESID 57 (L): HA 4.235 4.235 4.190 0.045 RESID 57 (L): CA 57.589 57.589 57.134 0.455 RESID 57 (L): CB 42.912 42.912 42.010 0.902 RESID 57 (L): H 7.621 7.621 7.395 0.226 RESID 58 (I): N 120.489 120.489 120.233 0.256 RESID 58 (I): HA 3.536 3.536 3.615 -0.079 RESID 58 (I): CA 66.339 66.339 65.297 1.042 RESID 58 (I): CB 38.393 38.393 37.768 0.625 RESID 58 (I): H 8.461 8.461 8.202 0.259 RESID 59 (N): N 114.873 114.873 116.859 -1.986 RESID 59 (N): HA 4.478 4.478 4.454 0.024 RESID 59 (N): CA 54.955 54.955 55.566 -0.611 RESID 59 (N): CB 38.035 38.035 38.691 -0.656 RESID 59 (N): H 7.958 7.958 8.028 -0.070 RESID 60 (H): N 115.059 115.059 117.132 -2.073 RESID 60 (H): HA 4.768 4.768 4.554 0.214 RESID 60 (H): CA 56.337 56.337 58.198 -1.861 RESID 60 (H): CB 29.816 29.816 30.618 -0.802 RESID 60 (H): H 7.633 7.633 7.706 -0.073 RESID 61 (S): N 115.447 115.447 114.024 1.423 RESID 61 (S): HA 5.135 5.135 4.767 0.368 RESID 61 (S): CA 56.072 56.072 55.874 0.198 RESID 61 (S): CB 63.806 63.806 63.783 0.023 RESID 61 (S): H 7.849 7.849 7.664 0.185 RESID 62 (K): N 132.090 132.090 129.722 2.368 RESID 62 (K): HA 4.044 4.044 4.068 -0.024 RESID 62 (K): CA 59.545 59.545 58.648 0.896 RESID 62 (K): CB 31.539 31.539 32.184 -0.645 RESID 62 (K): H 9.021 9.021 9.015 0.006 RESID 63 (L): N 118.793 118.793 119.320 -0.527 RESID 63 (L): HA 4.126 4.126 4.051 0.075 RESID 63 (L): CA 57.650 57.650 57.943 -0.293 RESID 63 (L): CB 41.779 41.779 41.560 0.219 RESID 63 (L): H 8.567 8.567 8.163 0.404 RESID 64 (A): N 118.752 118.752 120.681 -1.929 RESID 64 (A): HA 3.620 3.620 3.979 -0.359 RESID 64 (A): CA 55.057 55.057 55.366 -0.309 RESID 64 (A): CB 18.585 18.585 18.254 0.331 RESID 64 (A): H 7.645 7.645 7.478 0.167 RESID 65 (Q): N 115.176 115.176 117.807 -2.631 RESID 65 (Q): HA 3.946 3.946 3.975 -0.029 RESID 65 (Q): CA 59.257 59.257 59.057 0.200 RESID 65 (Q): CB 28.600 28.600 28.505 0.095 RESID 65 (Q): H 8.539 8.539 7.807 0.732 RESID 66 (Q): N 115.801 115.801 118.969 -3.168 RESID 66 (Q): HA 4.066 4.066 4.084 -0.018 RESID 66 (Q): CA 58.560 58.560 58.654 -0.094 RESID 66 (Q): CB 29.497 29.497 28.506 0.991 RESID 66 (Q): H 8.125 8.125 7.958 0.167 RESID 67 (I): N 119.874 119.874 119.518 0.356 RESID 67 (I): HA 3.337 3.337 3.649 -0.312 RESID 67 (I): CA 66.043 66.043 65.152 0.891 RESID 67 (I): CB 36.918 36.918 37.620 -0.702 RESID 67 (I): H 8.281 8.281 8.129 0.152 RESID 68 (F): N 114.873 114.873 118.558 -3.685 RESID 68 (F): HA 4.495 4.495 4.442 0.053 RESID 68 (F): CA 60.691 60.691 61.792 -1.101 RESID 68 (F): CB 37.648 37.648 38.712 -1.064 RESID 68 (F): H 8.255 8.255 8.231 0.024 RESID 69 (L): N 117.763 117.763 120.126 -2.363 RESID 69 (L): HA 4.295 4.295 4.099 0.196 RESID 69 (L): CA 57.336 57.336 57.711 -0.375 RESID 69 (L): CB 43.128 43.128 42.017 1.111 RESID 69 (L): H 7.747 7.747 7.648 0.099 RESID 70 (Q): N 115.040 115.040 116.108 -1.068 RESID 70 (Q): HA 4.312 4.312 4.186 0.126 RESID 70 (Q): CA 57.230 57.230 57.481 -0.251 RESID 70 (Q): CB 30.022 30.022 29.317 0.705 RESID 70 (Q): H 8.308 8.308 8.250 0.058 RESID 71 (C): N 115.881 115.881 117.849 -1.968 RESID 71 (C): HA 4.958 4.958 4.889 0.069 RESID 71 (C): CA 55.401 55.401 55.977 -0.577 RESID 71 (C): CB 28.735 28.735 28.167 0.568 RESID 71 (C): H 8.242 8.242 7.838 0.404 RESID 72 (P): HA 4.563 4.563 4.646 -0.083 RESID 72 (P): CA 64.009 64.009 63.663 0.346 RESID 72 (P): CB 31.411 31.411 32.214 -0.803 RESID 73 (G): N 106.975 106.975 105.707 1.268 RESID 73 (G): CA 45.278 45.278 44.315 0.963 RESID 73 (G): H 8.657 8.657 8.257 0.400 RESID 74 (V): N 119.448 119.448 120.406 -0.958 RESID 74 (V): HA 3.980 3.980 3.877 0.103 RESID 74 (V): CA 63.801 63.801 63.634 0.167 RESID 74 (V): CB 31.500 31.500 31.207 0.293 RESID 74 (V): H 7.747 7.747 7.128 0.619 RESID 75 (E): N 129.063 129.063 127.286 1.777 RESID 75 (E): HA 4.467 4.467 4.347 0.120 RESID 75 (E): CA 58.030 58.030 57.772 0.258 RESID 75 (E): CB 31.612 31.612 31.572 0.040 RESID 75 (E): H 8.994 8.994 8.380 0.614 RESID 76 (S): N 110.068 110.068 111.017 -0.949 RESID 76 (S): HA 5.283 5.283 5.142 0.141 RESID 76 (S): CA 57.395 57.395 57.150 0.245 RESID 76 (S): CB 65.281 65.281 66.969 -1.688 RESID 76 (S): H 8.306 8.306 7.412 0.894 RESID 77 (L): N 117.334 117.334 120.288 -2.954 RESID 77 (L): HA 5.401 5.401 5.109 0.292 RESID 77 (L): CA 53.581 53.581 53.778 -0.197 RESID 77 (L): CB 46.173 46.173 45.971 0.202 RESID 77 (L): H 9.250 9.250 8.943 0.307 RESID 78 (M): N 121.119 121.119 122.449 -1.330 RESID 78 (M): HA 5.367 5.367 5.012 0.355 RESID 78 (M): CA 53.966 53.966 54.355 -0.390 RESID 78 (M): CB 36.374 36.374 35.936 0.438 RESID 78 (M): H 9.333 9.333 8.914 0.419 RESID 79 (I): N 127.512 127.512 127.647 -0.135 RESID 79 (I): HA 3.992 3.992 4.327 -0.335 RESID 79 (I): CA 61.626 61.626 59.129 2.497 RESID 79 (I): CB 38.387 38.387 36.326 2.061 RESID 79 (I): H 9.396 9.396 8.580 0.816 RESID 80 (G): N 117.437 117.437 113.153 4.284 RESID 80 (G): CA 43.610 43.610 42.994 0.616 RESID 80 (G): H 7.916 7.916 7.519 0.397 RESID 81 (D): N 118.860 118.860 118.964 -0.104 RESID 81 (D): HA 4.673 4.673 4.336 0.337 RESID 81 (D): CA 55.034 55.034 58.599 -3.566 RESID 81 (D): CB 39.674 39.674 41.457 -1.783 RESID 81 (D): H 7.983 7.983 8.610 -0.627 RESID 82 (D): N 118.682 118.682 117.115 1.567 RESID 82 (D): HA 4.819 4.819 4.630 0.189 RESID 82 (D): CA 52.138 52.138 54.853 -2.715 RESID 82 (D): CB 40.994 40.994 41.511 -0.517 RESID 82 (D): H 9.164 9.164 8.862 0.302 RESID 83 (F): N 110.898 110.898 114.046 -3.148 RESID 83 (F): HA 5.850 5.850 4.997 0.853 RESID 83 (F): CA 54.965 54.965 55.651 -0.687 RESID 83 (F): CB 42.746 42.746 41.209 1.537 RESID 83 (F): H 6.887 6.887 7.313 -0.426 RESID 84 (L): N 121.119 121.119 120.329 0.790 RESID 84 (L): HA 5.233 5.233 5.087 0.146 RESID 84 (L): CA 52.966 52.966 53.914 -0.948 RESID 84 (L): CB 47.408 47.408 46.792 0.616 RESID 84 (L): H 9.118 9.118 8.537 0.581 RESID 85 (T): N 125.430 125.430 122.738 2.692 RESID 85 (T): HA 5.639 5.639 4.981 0.658 RESID 85 (T): CA 61.743 61.743 62.328 -0.585 RESID 85 (T): CB 69.835 69.835 70.692 -0.857 RESID 85 (T): H 9.780 9.780 8.674 1.106 RESID 86 (I): N 126.778 126.778 127.909 -1.131 RESID 86 (I): HA 4.711 4.711 4.525 0.186 RESID 86 (I): CA 57.705 57.705 59.100 -1.395 RESID 86 (I): CB 39.344 39.344 37.287 2.057 RESID 86 (I): H 9.151 9.151 8.524 0.627 RESID 87 (N): N 124.785 124.785 127.472 -2.687 RESID 87 (N): HA 6.026 6.026 5.554 0.472 RESID 87 (N): CA 52.032 52.032 53.430 -1.398 RESID 87 (N): CB 39.679 39.679 40.418 -0.739 RESID 87 (N): H 8.680 8.680 8.672 0.008 RESID 88 (K): N 122.617 122.617 121.656 0.961 RESID 88 (K): HA 5.239 5.239 4.878 0.361 RESID 88 (K): CA 53.514 53.514 52.918 0.596 RESID 88 (K): CB 36.255 36.255 34.741 1.514 RESID 88 (K): H 9.361 9.361 8.492 0.869 RESID 89 (D): N 121.211 121.211 120.896 0.315 RESID 89 (D): HA 4.461 4.461 4.718 -0.257 RESID 89 (D): CA 53.895 53.895 53.500 0.395 RESID 89 (D): CB 42.744 42.744 42.767 -0.023 RESID 89 (D): H 8.454 8.454 8.191 0.263 RESID 90 (R): N 124.551 124.551 124.819 -0.268 RESID 90 (R): HA 4.074 4.074 4.037 0.037 RESID 90 (R): CA 58.109 58.109 58.256 -0.147 RESID 90 (R): CB 29.895 29.895 29.358 0.537 RESID 90 (R): H 8.475 8.475 8.731 -0.256 RESID 91 (M): N 115.821 115.821 115.787 0.034 RESID 91 (M): HA 4.424 4.424 4.327 0.097 RESID 91 (M): CA 55.206 55.206 56.806 -1.600 RESID 91 (M): CB 31.307 31.307 33.051 -1.744 RESID 91 (M): H 8.725 8.725 7.824 0.901 RESID 92 (V): N 119.922 119.922 120.006 -0.084 RESID 92 (V): HA 4.106 4.106 3.918 0.188 RESID 92 (V): CA 61.058 61.058 61.474 -0.416 RESID 92 (V): CB 33.144 33.144 32.870 0.275 RESID 92 (V): H 7.348 7.348 7.161 0.187 RESID 93 (H): N 125.619 125.619 123.778 1.841 RESID 93 (H): HA 4.596 4.596 4.664 -0.068 RESID 93 (H): CA 55.394 55.394 55.093 0.301 RESID 93 (H): CB 31.658 31.658 31.968 -0.310 RESID 93 (H): H 8.851 8.851 8.025 0.826 RESID 94 (W): HA 5.000 5.000 4.414 0.586 RESID 94 (W): CA 60.000 60.000 60.721 -0.721 RESID 94 (W): CB 30.000 30.000 29.817 0.183 RESID 95 (N): HA 4.697 4.697 4.571 0.126 RESID 95 (N): CA 56.027 56.027 55.841 0.186 RESID 95 (N): CB 37.151 37.151 38.219 -1.068 RESID 96 (S): N 113.047 113.047 114.339 -1.292 RESID 96 (S): HA 4.628 4.628 4.384 0.244 RESID 96 (S): CA 60.183 60.183 61.020 -0.837 RESID 96 (S): CB 63.901 63.901 64.280 -0.379 RESID 96 (S): H 8.064 8.064 7.920 0.144 RESID 97 (I): N 116.621 116.621 122.936 -6.315 RESID 97 (I): HA 4.642 4.642 4.149 0.493 RESID 97 (I): CA 62.778 62.778 63.151 -0.373 RESID 97 (I): CB 42.427 42.427 38.273 4.154 RESID 97 (I): H 7.705 7.705 7.754 -0.049 RESID 98 (K): N 120.198 120.198 121.183 -0.985 RESID 98 (K): HA 4.257 4.257 4.311 -0.054 RESID 98 (K): CA 62.713 62.713 62.540 0.173 RESID 98 (K): CB 30.973 30.973 30.187 0.786 RESID 98 (K): H 9.132 9.132 8.285 0.847 RESID 99 (P): HA 4.284 4.284 4.356 -0.072 RESID 99 (P): CA 66.334 66.334 65.852 0.482 RESID 99 (P): CB 30.401 30.401 31.131 -0.730 RESID 100 (E): N 117.097 117.097 119.442 -2.345 RESID 100 (E): HA 4.152 4.152 4.062 0.090 RESID 100 (E): CA 58.819 58.819 59.160 -0.341 RESID 100 (E): CB 29.416 29.416 28.926 0.490 RESID 100 (E): H 7.447 7.447 8.093 -0.646 RESID 101 (I): N 118.326 118.326 120.071 -1.745 RESID 101 (I): HA 3.364 3.364 3.470 -0.106 RESID 101 (I): CA 63.361 63.361 65.326 -1.964 RESID 101 (I): CB 35.849 35.849 37.328 -1.479 RESID 101 (I): H 7.896 7.896 7.826 0.070 RESID 102 (I): N 118.368 118.368 119.952 -1.584 RESID 102 (I): HA 3.408 3.408 3.487 -0.079 RESID 102 (I): CA 66.246 66.246 65.763 0.483 RESID 102 (I): CB 37.240 37.240 37.481 -0.241 RESID 102 (I): H 8.243 8.243 7.998 0.245 RESID 103 (D): N 122.381 122.381 120.352 2.029 RESID 103 (D): HA 4.378 4.378 4.302 0.076 RESID 103 (D): CA 57.982 57.982 57.831 0.151 RESID 103 (D): CB 41.534 41.534 40.956 0.578 RESID 103 (D): H 7.900 7.900 7.799 0.101 RESID 104 (L): N 119.007 119.007 119.812 -0.805 RESID 104 (L): HA 3.998 3.998 3.967 0.031 RESID 104 (L): CA 57.739 57.739 57.943 -0.204 RESID 104 (L): CB 42.142 42.142 41.753 0.389 RESID 104 (L): H 8.261 8.261 7.914 0.347 RESID 105 (L): N 120.443 120.443 119.607 0.836 RESID 105 (L): HA 3.987 3.987 4.123 -0.136 RESID 105 (L): CA 57.501 57.501 58.163 -0.662 RESID 105 (L): CB 42.087 42.087 41.231 0.856 RESID 105 (L): H 9.022 9.022 8.280 0.742 RESID 106 (T): N 114.821 114.821 115.409 -0.588 RESID 106 (T): HA 3.698 3.698 3.954 -0.256 RESID 106 (T): CA 67.610 67.610 66.545 1.065 RESID 106 (T): CB 68.325 68.325 68.615 -0.290 RESID 106 (T): H 8.273 8.273 7.719 0.554 RESID 107 (K): N 120.049 120.049 121.073 -1.024 RESID 107 (K): HA 3.907 3.907 3.891 0.016 RESID 107 (K): CA 59.455 59.455 58.708 0.747 RESID 107 (K): CB 32.362 32.362 31.898 0.464 RESID 107 (K): H 7.691 7.691 8.054 -0.363 RESID 108 (Q): N 118.375 118.375 119.377 -1.002 RESID 108 (Q): HA 4.018 4.018 4.206 -0.188 RESID 108 (Q): CA 57.983 57.983 59.026 -1.044 RESID 108 (Q): CB 27.655 27.655 28.624 -0.969 RESID 108 (Q): H 7.888 7.888 7.872 0.016 RESID 109 (L): N 118.066 118.066 116.174 1.892 RESID 109 (L): HA 4.182 4.182 4.386 -0.204 RESID 109 (L): CA 56.467 56.467 56.119 0.348 RESID 109 (L): CB 41.810 41.810 41.792 0.018 RESID 109 (L): H 8.269 8.269 7.929 0.340 RESID 110 (A): N 120.909 120.909 119.920 0.989 RESID 110 (A): HA 4.032 4.032 4.092 -0.060 RESID 110 (A): CA 54.240 54.240 53.891 0.349 RESID 110 (A): CB 18.667 18.667 18.609 0.058 RESID 110 (A): H 8.171 8.171 7.290 0.881 RESID 111 (Y): N 114.611 114.611 116.928 -2.317 RESID 111 (Y): HA 4.642 4.642 4.712 -0.070 RESID 111 (Y): CA 57.927 57.927 58.430 -0.503 RESID 111 (Y): CB 38.472 38.472 39.634 -1.162 RESID 111 (Y): H 7.763 7.763 7.649 0.114 RESID 112 (G): N 107.916 107.916 106.359 1.557 RESID 112 (G): CA 46.208 46.208 45.347 0.861 RESID 112 (G): H 7.941 7.941 7.878 0.063 RESID 113 (E): N 119.571 119.571 121.022 -1.451 RESID 113 (E): HA 4.390 4.390 3.971 0.419 RESID 113 (E): CA 56.025 56.025 58.722 -2.697 RESID 113 (E): CB 30.403 30.403 29.810 0.593 RESID 113 (E): H 8.166 8.166 8.687 -0.521 RESID 114 (D): N 121.457 121.457 115.341 6.116 RESID 114 (D): HA 4.625 4.625 4.606 0.019 RESID 114 (D): CA 55.075 55.075 53.806 1.269 RESID 114 (D): CB 40.997 40.997 41.451 -0.454 RESID 114 (D): H 8.560 8.560 7.645 0.915 RESID 115 (V): N 120.645 120.645 121.344 -0.699 RESID 115 (V): HA 4.079 4.079 4.120 -0.041 RESID 115 (V): CA 63.518 63.518 63.109 0.409 RESID 115 (V): CB 31.833 31.833 33.597 -1.764 RESID 115 (V): H 8.659 8.659 7.990 0.669 RESID 116 (I): N 120.775 120.775 118.681 2.094 RESID 116 (I): HA 4.663 4.663 4.371 0.292 RESID 116 (I): CA 59.736 59.736 60.539 -0.803 RESID 116 (I): CB 39.798 39.798 40.162 -0.364 RESID 116 (I): H 7.881 7.881 7.355 0.526 RESID 117 (S): N 121.192 121.192 124.283 -3.091 RESID 117 (S): HA 4.641 4.641 4.541 0.100 RESID 117 (S): CA 57.846 57.846 57.846 -0.000 RESID 117 (S): CB 63.962 63.962 62.254 1.708 RESID 117 (S): H 8.767 8.767 8.895 -0.128 RESID 118 (K): N 124.317 124.317 125.825 -1.508 RESID 118 (K): HA 4.356 4.356 4.396 -0.040 RESID 118 (K): CA 56.537 56.537 55.476 1.061 RESID 118 (K): CB 33.050 33.050 32.486 0.564 RESID 118 (K): H 8.633 8.633 7.778 0.855 N HA C CA CB H RESID 11 (M): -4.563 -0.210 ----- -0.396 -0.534 -0.009 RESID 12 (N): -2.135 -0.130 ----- -0.481 -1.067 0.006 RESID 13 (S): -2.990 -0.198 ----- 0.508 -0.688 -0.187 RESID 14 (Q): -1.887 -0.045 ----- 0.698 -0.244 0.009 RESID 15 (R): -2.659 -0.290 ----- 0.722 -0.236 -0.556 RESID 16 (L): 3.252 -0.390 ----- 0.856 -1.599 -0.051 RESID 17 (I): 0.301 0.264 ----- -1.043 -0.034 0.075 RESID 18 (H): -0.369 0.376 ----- -1.785 1.038 0.621 RESID 19 (I): -1.401 0.064 ----- -1.061 -0.072 0.112 RESID 20 (K): -0.976 0.217 ----- -1.338 1.539 0.526 RESID 21 (T): -7.184 0.293 ----- -1.353 0.990 -0.244 RESID 22 (L): -4.720 -0.005 ----- 0.435 -0.696 0.581 RESID 23 (T): -1.222 0.050 ----- 0.095 0.194 -0.429 RESID 24 (T): -1.929 0.326 ----- 1.187 0.353 0.677 RESID 25 (P): ----- 0.073 ----- 0.434 -0.254 ----- RESID 26 (N): -2.080 0.081 ----- -1.028 -0.322 0.066 RESID 27 (E): 5.833 0.253 ----- 0.040 -0.601 0.606 RESID 28 (N): -2.078 -0.085 ----- 1.101 0.185 0.043 RESID 29 (A): 1.380 1.487 ----- 0.259 0.088 0.602 RESID 30 (L): -0.700 0.117 ----- -0.271 0.387 0.482 RESID 31 (K): -2.802 0.267 ----- -0.590 1.342 -0.128 RESID 32 (F): -0.166 0.032 ----- -0.484 -1.306 0.809 RESID 33 (L): -2.349 0.136 ----- 1.111 -0.291 0.410 RESID 34 (S): -5.347 -0.100 ----- -1.159 -0.026 0.614 RESID 35 (T): 1.996 -0.131 ----- 0.395 -0.432 0.368 RESID 36 (D): -3.448 0.276 ----- -1.442 0.226 0.340 RESID 37 (G): 1.044 ----- ----- 0.468 ----- -0.394 RESID 38 (E): -2.328 -0.303 ----- 1.608 1.614 -0.216 RESID 39 (M): -0.134 0.431 ----- -1.745 0.683 0.446 RESID 40 (L): -1.717 -0.234 ----- 0.504 0.112 0.190 RESID 41 (Q): -0.661 0.075 ----- 0.258 2.833 0.695 RESID 42 (T): -5.913 -0.304 ----- 0.790 -0.313 -0.385 RESID 43 (R): -2.718 0.138 ----- -0.160 0.044 -0.099 RESID 44 (G): 2.196 ----- ----- -0.006 ----- 1.215 RESID 45 (S): -2.698 -0.266 ----- 1.665 -0.121 -0.218 RESID 46 (K): -1.449 0.012 ----- -0.373 -0.316 0.139 RESID 47 (S): 3.298 0.226 ----- -0.707 0.738 0.298 RESID 48 (I): -4.209 0.349 ----- -1.377 2.596 0.617 RESID 49 (V): -1.054 0.177 ----- 0.082 0.687 -0.173 RESID 50 (I): -3.082 0.236 ----- 0.812 2.832 0.883 RESID 51 (K): -0.097 0.037 ----- -0.273 0.143 1.525 RESID 52 (N): -1.543 -1.540 ----- -0.483 -1.802 -0.777 RESID 53 (T): -2.228 -0.073 ----- -1.864 0.456 -1.017 RESID 54 (D): 1.048 0.191 ----- 0.231 0.907 0.143 RESID 55 (E): -0.009 0.031 ----- 0.052 0.271 0.022 RESID 56 (N): -2.011 -0.021 ----- 0.125 0.267 0.024 RESID 57 (L): 0.274 0.045 ----- 0.455 0.902 0.226 RESID 58 (I): 0.256 -0.079 ----- 1.042 0.625 0.259 RESID 59 (N): -1.986 0.024 ----- -0.611 -0.656 -0.070 RESID 60 (H): -2.073 0.214 ----- -1.861 -0.802 -0.073 RESID 61 (S): 1.423 0.368 ----- 0.198 0.023 0.185 RESID 62 (K): 2.368 -0.024 ----- 0.896 -0.645 0.006 RESID 63 (L): -0.527 0.075 ----- -0.293 0.219 0.404 RESID 64 (A): -1.929 -0.359 ----- -0.309 0.331 0.167 RESID 65 (Q): -2.631 -0.029 ----- 0.200 0.095 0.732 RESID 66 (Q): -3.168 -0.018 ----- -0.094 0.991 0.167 RESID 67 (I): 0.356 -0.312 ----- 0.891 -0.702 0.152 RESID 68 (F): -3.685 0.053 ----- -1.101 -1.064 0.024 RESID 69 (L): -2.363 0.196 ----- -0.375 1.111 0.099 RESID 70 (Q): -1.068 0.126 ----- -0.251 0.705 0.058 RESID 71 (C): -1.968 0.069 ----- -0.577 0.568 0.404 RESID 72 (P): ----- -0.083 ----- 0.346 -0.803 ----- RESID 73 (G): 1.268 ----- ----- 0.963 ----- 0.400 RESID 74 (V): -0.958 0.103 ----- 0.167 0.293 0.619 RESID 75 (E): 1.777 0.120 ----- 0.258 0.040 0.614 RESID 76 (S): -0.949 0.141 ----- 0.245 -1.688 0.894 RESID 77 (L): -2.954 0.292 ----- -0.197 0.202 0.307 RESID 78 (M): -1.330 0.355 ----- -0.390 0.438 0.419 RESID 79 (I): -0.135 -0.335 ----- 2.497 2.061 0.816 RESID 80 (G): 4.284 ----- ----- 0.616 ----- 0.397 RESID 81 (D): -0.104 0.337 ----- -3.566 -1.783 -0.627 RESID 82 (D): 1.567 0.189 ----- -2.715 -0.517 0.302 RESID 83 (F): -3.148 0.853 ----- -0.687 1.537 -0.426 RESID 84 (L): 0.790 0.146 ----- -0.948 0.616 0.581 RESID 85 (T): 2.692 0.658 ----- -0.585 -0.857 1.106 RESID 86 (I): -1.131 0.186 ----- -1.395 2.057 0.627 RESID 87 (N): -2.687 0.472 ----- -1.398 -0.739 0.008 RESID 88 (K): 0.961 0.361 ----- 0.596 1.514 0.869 RESID 89 (D): 0.315 -0.257 ----- 0.395 -0.023 0.263 RESID 90 (R): -0.268 0.037 ----- -0.147 0.537 -0.256 RESID 91 (M): 0.034 0.097 ----- -1.600 -1.744 0.901 RESID 92 (V): -0.084 0.188 ----- -0.416 0.275 0.187 RESID 93 (H): 1.841 -0.068 ----- 0.301 -0.310 0.826 RESID 94 (W): ----- 0.586 ----- -0.721 0.183 ----- RESID 95 (N): ----- 0.126 ----- 0.186 -1.068 ----- RESID 96 (S): -1.292 0.244 ----- -0.837 -0.379 0.144 RESID 97 (I): -6.315 0.493 ----- -0.373 4.154 -0.049 RESID 98 (K): -0.985 -0.054 ----- 0.173 0.786 0.847 RESID 99 (P): ----- -0.072 ----- 0.482 -0.730 ----- RESID 100 (E): -2.345 0.090 ----- -0.341 0.490 -0.646 RESID 101 (I): -1.745 -0.106 ----- -1.964 -1.479 0.070 RESID 102 (I): -1.584 -0.079 ----- 0.483 -0.241 0.245 RESID 103 (D): 2.029 0.076 ----- 0.151 0.578 0.101 RESID 104 (L): -0.805 0.031 ----- -0.204 0.389 0.347 RESID 105 (L): 0.836 -0.136 ----- -0.662 0.856 0.742 RESID 106 (T): -0.588 -0.256 ----- 1.065 -0.290 0.554 RESID 107 (K): -1.024 0.016 ----- 0.747 0.464 -0.363 RESID 108 (Q): -1.002 -0.188 ----- -1.044 -0.969 0.016 RESID 109 (L): 1.892 -0.204 ----- 0.348 0.018 0.340 RESID 110 (A): 0.989 -0.060 ----- 0.349 0.058 0.881 RESID 111 (Y): -2.317 -0.070 ----- -0.503 -1.162 0.114 RESID 112 (G): 1.557 ----- ----- 0.861 ----- 0.063 RESID 113 (E): -1.451 0.419 ----- -2.697 0.593 -0.521 RESID 114 (D): 6.116 0.019 ----- 1.269 -0.454 0.915 RESID 115 (V): -0.699 -0.041 ----- 0.409 -1.764 0.669 RESID 116 (I): 2.094 0.292 ----- -0.803 -0.364 0.526 RESID 117 (S): -3.091 0.100 ----- -0.000 1.708 -0.128 RESID 118 (K): -1.508 -0.040 ----- 1.061 0.564 0.855 DATA CS_STAT_INFO N RMS: 2.451 ppm Count: 103 Average Difference: 0.861 +/- 2.306 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 104 Average Difference: -0.064 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 108 Average Difference: 0.157 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.042 ppm Count: 103 Average Difference: -0.139 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 103 Average Difference: -0.248 +/- 0.452 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.890 -0.210 RESID 11 (M): N 120.918 120.918 121.964 -1.046 RESID 11 (M): HA 4.435 4.435 4.737 -0.302 RESID 11 (M): CA 55.736 55.736 55.260 0.477 RESID 11 (M): CB 32.501 32.501 33.441 -0.940 RESID 11 (M): H 8.289 8.289 8.357 -0.068 RESID 12 (N): N 120.356 120.356 122.301 -1.945 RESID 12 (N): HA 4.758 4.758 4.997 -0.239 RESID 12 (N): CA 53.488 53.488 53.433 0.055 RESID 12 (N): CB 38.576 38.576 39.339 -0.763 RESID 12 (N): H 8.583 8.583 8.657 -0.074 RESID 13 (S): N 116.582 116.582 118.769 -2.187 RESID 13 (S): HA 4.378 4.378 4.610 -0.232 RESID 13 (S): CA 58.842 58.842 58.310 0.532 RESID 13 (S): CB 63.403 63.403 63.275 0.128 RESID 13 (S): H 8.319 8.319 8.534 -0.215 RESID 14 (Q): N 121.369 121.369 123.208 -1.839 RESID 14 (Q): HA 4.318 4.318 4.553 -0.235 RESID 14 (Q): CA 56.099 56.099 55.586 0.513 RESID 14 (Q): CB 28.944 28.944 29.646 -0.702 RESID 14 (Q): H 8.365 8.365 8.451 -0.086 RESID 15 (R): N 121.565 121.565 120.482 1.083 RESID 15 (R): HA 4.314 4.314 4.731 -0.417 RESID 15 (R): CA 55.888 55.888 55.317 0.571 RESID 15 (R): CB 30.427 30.427 31.228 -0.801 RESID 15 (R): H 8.084 8.084 8.451 -0.367 RESID 16 (L): N 123.810 123.810 120.841 2.969 RESID 16 (L): HA 4.343 4.343 4.724 -0.381 RESID 16 (L): CA 54.640 54.640 53.505 1.135 RESID 16 (L): CB 42.062 42.062 44.336 -2.274 RESID 16 (L): H 8.254 8.254 8.438 -0.184 RESID 17 (I): N 122.996 122.996 121.372 1.624 RESID 17 (I): HA 4.154 4.154 4.269 -0.115 RESID 17 (I): CA 60.214 60.214 60.551 -0.337 RESID 17 (I): CB 38.784 38.784 38.740 0.044 RESID 17 (I): H 8.006 8.006 8.096 -0.090 RESID 18 (H): N 126.123 126.123 126.042 0.081 RESID 18 (H): HA 4.845 4.845 4.693 0.152 RESID 18 (H): CA 55.205 55.205 56.137 -0.932 RESID 18 (H): CB 30.197 30.197 31.130 -0.933 RESID 18 (H): H 9.025 9.025 8.629 0.396 RESID 19 (I): N 124.783 124.783 124.070 0.713 RESID 19 (I): HA 4.990 4.990 4.644 0.346 RESID 19 (I): CA 57.508 57.508 59.184 -1.676 RESID 19 (I): CB 38.350 38.350 39.909 -1.559 RESID 19 (I): H 8.485 8.485 8.520 -0.035 RESID 20 (K): N 128.184 128.184 128.430 -0.246 RESID 20 (K): HA 4.759 4.759 4.578 0.181 RESID 20 (K): CA 54.129 54.129 54.974 -0.845 RESID 20 (K): CB 35.641 35.641 34.387 1.254 RESID 20 (K): H 9.253 9.253 8.825 0.428 RESID 21 (T): N 114.649 114.649 122.748 -8.099 RESID 21 (T): HA 4.930 4.930 4.577 0.353 RESID 21 (T): CA 60.191 60.191 61.822 -1.631 RESID 21 (T): CB 69.966 69.966 68.625 1.341 RESID 21 (T): H 8.232 8.232 8.435 -0.203 RESID 22 (L): N 125.973 125.973 127.994 -2.021 RESID 22 (L): HA 4.679 4.679 4.598 0.081 RESID 22 (L): CA 53.753 53.753 53.510 0.243 RESID 22 (L): CB 45.134 45.134 43.702 1.432 RESID 22 (L): H 9.156 9.156 8.230 0.926 RESID 23 (T): N 112.582 112.582 113.405 -0.823 RESID 23 (T): HA 4.281 4.281 4.145 0.136 RESID 23 (T): CA 61.474 61.474 62.091 -0.617 RESID 23 (T): CB 69.759 69.759 69.065 0.694 RESID 23 (T): H 7.912 7.912 8.382 -0.470 RESID 24 (T): N 112.952 112.952 119.080 -6.128 RESID 24 (T): HA 5.040 5.040 4.617 0.423 RESID 24 (T): CA 60.000 60.000 58.659 1.341 RESID 24 (T): CB 69.872 69.872 69.487 0.385 RESID 24 (T): H 8.793 8.793 8.048 0.745 RESID 25 (P): HA 4.445 4.445 4.501 -0.056 RESID 25 (P): CA 64.322 64.322 63.309 1.013 RESID 25 (P): CB 31.580 31.580 31.963 -0.383 RESID 26 (N): N 115.534 115.534 118.824 -3.290 RESID 26 (N): HA 4.935 4.935 4.789 0.146 RESID 26 (N): CA 51.037 51.037 52.384 -1.347 RESID 26 (N): CB 39.722 39.722 38.938 0.784 RESID 26 (N): H 7.774 7.774 8.106 -0.332 RESID 27 (E): N 127.099 127.099 126.496 0.603 RESID 27 (E): HA 4.410 4.410 4.400 0.010 RESID 27 (E): CA 58.958 58.958 57.221 1.737 RESID 27 (E): CB 29.105 29.105 30.351 -1.246 RESID 27 (E): H 9.428 9.428 8.788 0.640 RESID 28 (N): N 115.176 115.176 117.607 -2.431 RESID 28 (N): HA 4.986 4.986 4.457 0.529 RESID 28 (N): CA 53.784 53.784 54.294 -0.510 RESID 28 (N): CB 38.545 38.545 37.875 0.670 RESID 28 (N): H 8.591 8.591 9.014 -0.423 RESID 29 (A): N 123.317 123.317 119.398 3.919 RESID 29 (A): HA 6.376 6.376 6.046 0.330 RESID 29 (A): CA 51.310 51.310 51.159 0.151 RESID 29 (A): CB 22.158 22.158 23.093 -0.935 RESID 29 (A): H 8.210 8.210 7.631 0.579 RESID 30 (L): N 124.426 124.426 123.071 1.355 RESID 30 (L): HA 4.508 4.508 4.555 -0.047 RESID 30 (L): CA 53.660 53.660 54.404 -0.744 RESID 30 (L): CB 46.551 46.551 46.743 -0.192 RESID 30 (L): H 8.550 8.550 8.185 0.365 RESID 31 (K): N 123.555 123.555 125.078 -1.523 RESID 31 (K): HA 5.139 5.139 4.681 0.458 RESID 31 (K): CA 55.083 55.083 55.821 -0.737 RESID 31 (K): CB 35.171 35.171 33.269 1.902 RESID 31 (K): H 8.169 8.169 7.918 0.251 RESID 32 (F): N 124.529 124.529 125.494 -0.965 RESID 32 (F): HA 4.975 4.975 4.667 0.308 RESID 32 (F): CA 56.474 56.474 57.047 -0.573 RESID 32 (F): CB 40.077 40.077 40.201 -0.124 RESID 32 (F): H 9.634 9.634 9.086 0.548 RESID 33 (L): N 122.712 122.712 126.106 -3.394 RESID 33 (L): HA 5.064 5.064 5.091 -0.027 RESID 33 (L): CA 54.387 54.387 53.104 1.283 RESID 33 (L): CB 45.826 45.826 45.462 0.364 RESID 33 (L): H 9.174 9.174 9.146 0.028 RESID 34 (S): N 117.120 117.120 123.131 -6.011 RESID 34 (S): HA 5.116 5.116 4.682 0.434 RESID 34 (S): CA 56.626 56.626 59.508 -2.882 RESID 34 (S): CB 64.053 64.053 62.748 1.305 RESID 34 (S): H 8.979 8.979 8.786 0.193 RESID 35 (T): N 117.097 117.097 115.412 1.685 RESID 35 (T): HA 4.460 4.460 4.570 -0.110 RESID 35 (T): CA 62.944 62.944 61.201 1.743 RESID 35 (T): CB 69.779 69.779 69.835 -0.056 RESID 35 (T): H 8.646 8.646 8.260 0.386 RESID 36 (D): N 120.039 120.039 121.197 -1.158 RESID 36 (D): HA 4.855 4.855 4.547 0.308 RESID 36 (D): CA 54.741 54.741 55.486 -0.745 RESID 36 (D): CB 41.519 41.519 40.989 0.530 RESID 36 (D): H 8.711 8.711 8.045 0.666 RESID 37 (G): N 107.015 107.015 107.474 -0.459 RESID 37 (G): CA 45.629 45.629 44.715 0.914 RESID 37 (G): H 8.020 8.020 8.360 -0.340 RESID 38 (E): N 120.021 120.021 121.608 -1.587 RESID 38 (E): HA 4.278 4.278 4.527 -0.249 RESID 38 (E): CA 57.143 57.143 56.054 1.089 RESID 38 (E): CB 29.317 29.317 30.607 -1.290 RESID 38 (E): H 8.101 8.101 8.183 -0.082 RESID 39 (M): N 121.372 121.372 119.025 2.347 RESID 39 (M): HA 4.799 4.799 4.671 0.128 RESID 39 (M): CA 54.229 54.229 54.286 -0.057 RESID 39 (M): CB 33.392 33.392 34.764 -1.372 RESID 39 (M): H 8.571 8.571 8.298 0.273 RESID 40 (L): N 121.913 121.913 121.324 0.589 RESID 40 (L): HA 4.259 4.259 4.082 0.177 RESID 40 (L): CA 57.144 57.144 56.925 0.220 RESID 40 (L): CB 42.426 42.426 42.393 0.033 RESID 40 (L): H 8.572 8.572 8.360 0.212 RESID 41 (Q): N 114.647 114.647 115.283 -0.636 RESID 41 (Q): HA 4.668 4.668 4.475 0.193 RESID 41 (Q): CA 54.397 54.397 54.752 -0.355 RESID 41 (Q): CB 35.290 35.290 32.133 3.157 RESID 41 (Q): H 8.420 8.420 7.973 0.447 RESID 42 (T): N 111.706 111.706 119.674 -7.968 RESID 42 (T): HA 4.038 4.038 4.310 -0.272 RESID 42 (T): CA 63.082 63.082 63.407 -0.325 RESID 42 (T): CB 69.264 69.264 69.540 -0.276 RESID 42 (T): H 8.205 8.205 8.589 -0.384 RESID 43 (R): N 126.367 126.367 123.634 2.733 RESID 43 (R): HA 4.149 4.149 4.255 -0.106 RESID 43 (R): CA 57.433 57.433 57.912 -0.479 RESID 43 (R): CB 28.927 28.927 30.334 -1.407 RESID 43 (R): H 8.885 8.885 8.719 0.166 RESID 44 (G): N 116.299 116.299 108.343 7.956 RESID 44 (G): CA 44.876 44.876 44.442 0.434 RESID 44 (G): H 9.999 9.999 8.105 1.894 RESID 45 (S): N 117.374 117.374 115.295 2.079 RESID 45 (S): HA 4.316 4.316 4.951 -0.635 RESID 45 (S): CA 59.967 59.967 57.981 1.986 RESID 45 (S): CB 63.866 63.866 65.207 -1.341 RESID 45 (S): H 8.034 8.034 7.595 0.439 RESID 46 (K): N 124.024 124.024 120.827 3.197 RESID 46 (K): HA 4.257 4.257 4.676 -0.419 RESID 46 (K): CA 56.302 56.302 54.609 1.693 RESID 46 (K): CB 32.677 32.677 34.314 -1.637 RESID 46 (K): H 8.560 8.560 8.240 0.320 RESID 47 (S): N 119.851 119.851 116.654 3.197 RESID 47 (S): HA 4.824 4.824 4.781 0.043 RESID 47 (S): CA 57.920 57.920 57.780 0.140 RESID 47 (S): CB 63.770 63.770 62.005 1.765 RESID 47 (S): H 8.663 8.663 8.580 0.083 RESID 48 (I): N 124.054 124.054 124.749 -0.695 RESID 48 (I): HA 4.357 4.357 4.023 0.334 RESID 48 (I): CA 60.112 60.112 61.741 -1.629 RESID 48 (I): CB 41.097 41.097 37.606 3.491 RESID 48 (I): H 8.619 8.619 8.061 0.558 RESID 49 (V): N 128.260 128.260 129.108 -0.848 RESID 49 (V): HA 4.732 4.732 4.735 -0.003 RESID 49 (V): CA 62.012 62.012 61.670 0.342 RESID 49 (V): CB 32.611 32.611 31.243 1.368 RESID 49 (V): H 8.498 8.498 8.429 0.069 RESID 50 (I): N 127.715 127.715 129.992 -2.277 RESID 50 (I): HA 4.503 4.503 4.320 0.183 RESID 50 (I): CA 61.490 61.490 60.423 1.067 RESID 50 (I): CB 40.463 40.463 38.735 1.728 RESID 50 (I): H 9.236 9.236 8.552 0.684 RESID 51 (K): N 127.422 127.422 127.492 -0.070 RESID 51 (K): HA 4.660 4.660 4.728 -0.068 RESID 51 (K): CA 55.550 55.550 56.069 -0.519 RESID 51 (K): CB 33.943 33.943 33.723 0.220 RESID 51 (K): H 9.673 9.673 8.356 1.317 RESID 52 (N): N 117.981 117.981 120.156 -2.175 RESID 52 (N): HA 2.748 2.748 3.387 -0.639 RESID 52 (N): CA 55.167 55.167 55.026 0.141 RESID 52 (N): CB 36.383 36.383 37.545 -1.162 RESID 52 (N): H 8.119 8.119 9.006 -0.887 RESID 53 (T): N 105.425 105.425 112.471 -7.046 RESID 53 (T): HA 4.218 4.218 4.269 -0.051 RESID 53 (T): CA 60.619 60.619 63.113 -2.494 RESID 53 (T): CB 69.221 69.221 69.010 0.211 RESID 53 (T): H 6.908 6.908 8.055 -1.147 RESID 54 (D): N 125.547 125.547 123.984 1.563 RESID 54 (D): HA 4.966 4.966 4.793 0.173 RESID 54 (D): CA 53.513 53.513 54.138 -0.625 RESID 54 (D): CB 39.956 39.956 39.811 0.145 RESID 54 (D): H 7.811 7.811 7.637 0.174 RESID 55 (E): N 123.946 123.946 123.304 0.642 RESID 55 (E): HA 3.823 3.823 3.811 0.012 RESID 55 (E): CA 60.124 60.124 59.847 0.277 RESID 55 (E): CB 29.932 29.932 29.852 0.079 RESID 55 (E): H 7.919 7.919 7.694 0.225 RESID 56 (N): N 115.295 115.295 116.653 -1.358 RESID 56 (N): HA 4.554 4.554 4.320 0.234 RESID 56 (N): CA 56.108 56.108 55.501 0.607 RESID 56 (N): CB 38.267 38.267 37.748 0.519 RESID 56 (N): H 8.728 8.728 8.542 0.186 RESID 57 (L): N 120.223 120.223 119.326 0.897 RESID 57 (L): HA 4.235 4.235 4.197 0.038 RESID 57 (L): CA 57.589 57.589 56.687 0.902 RESID 57 (L): CB 42.912 42.912 42.235 0.677 RESID 57 (L): H 7.621 7.621 7.404 0.217 RESID 58 (I): N 120.489 120.489 119.786 0.703 RESID 58 (I): HA 3.536 3.536 3.712 -0.176 RESID 58 (I): CA 66.339 66.339 65.103 1.236 RESID 58 (I): CB 38.393 38.393 37.505 0.888 RESID 58 (I): H 8.461 8.461 7.999 0.462 RESID 59 (N): N 114.873 114.873 117.954 -3.081 RESID 59 (N): HA 4.478 4.478 4.465 0.013 RESID 59 (N): CA 54.955 54.955 55.200 -0.245 RESID 59 (N): CB 38.035 38.035 38.473 -0.438 RESID 59 (N): H 7.958 7.958 8.195 -0.237 RESID 60 (H): N 115.059 115.059 114.627 0.432 RESID 60 (H): HA 4.768 4.768 4.507 0.261 RESID 60 (H): CA 56.337 56.337 56.894 -0.556 RESID 60 (H): CB 29.816 29.816 30.520 -0.704 RESID 60 (H): H 7.633 7.633 7.194 0.439 RESID 61 (S): N 115.447 115.447 113.055 2.392 RESID 61 (S): HA 5.135 5.135 5.161 -0.026 RESID 61 (S): CA 56.072 56.072 55.888 0.184 RESID 61 (S): CB 63.806 63.806 64.135 -0.328 RESID 61 (S): H 7.849 7.849 7.681 0.168 RESID 62 (K): N 132.090 132.090 130.328 1.762 RESID 62 (K): HA 4.044 4.044 4.050 -0.006 RESID 62 (K): CA 59.545 59.545 59.028 0.517 RESID 62 (K): CB 31.539 31.539 32.198 -0.659 RESID 62 (K): H 9.021 9.021 8.880 0.141 RESID 63 (L): N 118.793 118.793 118.821 -0.028 RESID 63 (L): HA 4.126 4.126 4.067 0.059 RESID 63 (L): CA 57.650 57.650 57.821 -0.171 RESID 63 (L): CB 41.779 41.779 41.495 0.284 RESID 63 (L): H 8.567 8.567 8.155 0.412 RESID 64 (A): N 118.752 118.752 120.566 -1.814 RESID 64 (A): HA 3.620 3.620 3.814 -0.194 RESID 64 (A): CA 55.057 55.057 55.126 -0.069 RESID 64 (A): CB 18.585 18.585 18.332 0.253 RESID 64 (A): H 7.645 7.645 7.630 0.015 RESID 65 (Q): N 115.176 115.176 118.190 -3.014 RESID 65 (Q): HA 3.946 3.946 3.974 -0.028 RESID 65 (Q): CA 59.257 59.257 59.219 0.038 RESID 65 (Q): CB 28.600 28.600 28.520 0.080 RESID 65 (Q): H 8.539 8.539 8.003 0.536 RESID 66 (Q): N 115.801 115.801 118.304 -2.503 RESID 66 (Q): HA 4.066 4.066 4.093 -0.027 RESID 66 (Q): CA 58.560 58.560 58.370 0.190 RESID 66 (Q): CB 29.497 29.497 28.370 1.127 RESID 66 (Q): H 8.125 8.125 7.824 0.301 RESID 67 (I): N 119.874 119.874 120.473 -0.599 RESID 67 (I): HA 3.337 3.337 3.564 -0.227 RESID 67 (I): CA 66.043 66.043 65.424 0.619 RESID 67 (I): CB 36.918 36.918 37.680 -0.762 RESID 67 (I): H 8.281 8.281 7.860 0.421 RESID 68 (F): N 114.873 114.873 117.383 -2.510 RESID 68 (F): HA 4.495 4.495 4.523 -0.028 RESID 68 (F): CA 60.691 60.691 60.848 -0.157 RESID 68 (F): CB 37.648 37.648 38.275 -0.627 RESID 68 (F): H 8.255 8.255 7.920 0.335 RESID 69 (L): N 117.763 117.763 120.734 -2.971 RESID 69 (L): HA 4.295 4.295 4.047 0.248 RESID 69 (L): CA 57.336 57.336 57.873 -0.537 RESID 69 (L): CB 43.128 43.128 42.022 1.106 RESID 69 (L): H 7.747 7.747 7.825 -0.078 RESID 70 (Q): N 115.040 115.040 116.995 -1.955 RESID 70 (Q): HA 4.312 4.312 4.190 0.122 RESID 70 (Q): CA 57.230 57.230 57.806 -0.576 RESID 70 (Q): CB 30.022 30.022 30.177 -0.155 RESID 70 (Q): H 8.308 8.308 8.181 0.127 RESID 71 (C): N 115.881 115.881 118.662 -2.781 RESID 71 (C): HA 4.958 4.958 4.911 0.047 RESID 71 (C): CA 55.401 55.401 55.318 0.083 RESID 71 (C): CB 28.735 28.735 28.378 0.357 RESID 71 (C): H 8.242 8.242 8.045 0.197 RESID 72 (P): HA 4.563 4.563 4.690 -0.127 RESID 72 (P): CA 64.009 64.009 63.820 0.189 RESID 72 (P): CB 31.411 31.411 32.292 -0.881 RESID 73 (G): N 106.975 106.975 107.390 -0.415 RESID 73 (G): CA 45.278 45.278 44.724 0.555 RESID 73 (G): H 8.657 8.657 8.449 0.208 RESID 74 (V): N 119.448 119.448 121.701 -2.253 RESID 74 (V): HA 3.980 3.980 3.840 0.140 RESID 74 (V): CA 63.801 63.801 63.657 0.144 RESID 74 (V): CB 31.500 31.500 31.648 -0.148 RESID 74 (V): H 7.747 7.747 7.262 0.485 RESID 75 (E): N 129.063 129.063 126.273 2.790 RESID 75 (E): HA 4.467 4.467 4.345 0.122 RESID 75 (E): CA 58.030 58.030 57.565 0.465 RESID 75 (E): CB 31.612 31.612 31.076 0.536 RESID 75 (E): H 8.994 8.994 8.557 0.437 RESID 76 (S): N 110.068 110.068 113.685 -3.617 RESID 76 (S): HA 5.283 5.283 5.507 -0.224 RESID 76 (S): CA 57.395 57.395 57.940 -0.545 RESID 76 (S): CB 65.281 65.281 66.022 -0.741 RESID 76 (S): H 8.306 8.306 8.150 0.156 RESID 77 (L): N 117.334 117.334 122.265 -4.931 RESID 77 (L): HA 5.401 5.401 4.883 0.518 RESID 77 (L): CA 53.581 53.581 53.816 -0.235 RESID 77 (L): CB 46.173 46.173 46.402 -0.229 RESID 77 (L): H 9.250 9.250 8.927 0.323 RESID 78 (M): N 121.119 121.119 122.247 -1.128 RESID 78 (M): HA 5.367 5.367 5.075 0.292 RESID 78 (M): CA 53.966 53.966 54.143 -0.177 RESID 78 (M): CB 36.374 36.374 34.998 1.375 RESID 78 (M): H 9.333 9.333 8.720 0.613 RESID 79 (I): N 127.512 127.512 126.791 0.721 RESID 79 (I): HA 3.992 3.992 4.323 -0.331 RESID 79 (I): CA 61.626 61.626 59.299 2.327 RESID 79 (I): CB 38.387 38.387 37.645 0.742 RESID 79 (I): H 9.396 9.396 8.484 0.912 RESID 80 (G): N 117.437 117.437 112.806 4.631 RESID 80 (G): CA 43.610 43.610 42.984 0.626 RESID 80 (G): H 7.916 7.916 7.874 0.042 RESID 81 (D): N 118.860 118.860 118.513 0.347 RESID 81 (D): HA 4.673 4.673 4.509 0.164 RESID 81 (D): CA 55.034 55.034 57.320 -2.286 RESID 81 (D): CB 39.674 39.674 41.237 -1.563 RESID 81 (D): H 7.983 7.983 8.222 -0.239 RESID 82 (D): N 118.682 118.682 114.554 4.128 RESID 82 (D): HA 4.819 4.819 4.844 -0.025 RESID 82 (D): CA 52.138 52.138 54.134 -1.996 RESID 82 (D): CB 40.994 40.994 41.944 -0.950 RESID 82 (D): H 9.164 9.164 8.753 0.411 RESID 83 (F): N 110.898 110.898 115.076 -4.178 RESID 83 (F): HA 5.850 5.850 5.801 0.049 RESID 83 (F): CA 54.965 54.965 55.398 -0.433 RESID 83 (F): CB 42.746 42.746 42.246 0.500 RESID 83 (F): H 6.887 6.887 7.285 -0.398 RESID 84 (L): N 121.119 121.119 122.005 -0.886 RESID 84 (L): HA 5.233 5.233 5.149 0.084 RESID 84 (L): CA 52.966 52.966 53.998 -1.032 RESID 84 (L): CB 47.408 47.408 45.632 1.776 RESID 84 (L): H 9.118 9.118 8.803 0.315 RESID 85 (T): N 125.430 125.430 125.324 0.106 RESID 85 (T): HA 5.639 5.639 5.320 0.319 RESID 85 (T): CA 61.743 61.743 61.959 -0.216 RESID 85 (T): CB 69.835 69.835 69.353 0.482 RESID 85 (T): H 9.780 9.780 9.058 0.722 RESID 86 (I): N 126.778 126.778 128.887 -2.109 RESID 86 (I): HA 4.711 4.711 4.229 0.482 RESID 86 (I): CA 57.705 57.705 59.906 -2.201 RESID 86 (I): CB 39.344 39.344 37.437 1.907 RESID 86 (I): H 9.151 9.151 8.651 0.500 RESID 87 (N): N 124.785 124.785 127.808 -3.023 RESID 87 (N): HA 6.026 6.026 6.053 -0.027 RESID 87 (N): CA 52.032 52.032 52.317 -0.285 RESID 87 (N): CB 39.679 39.679 41.170 -1.491 RESID 87 (N): H 8.680 8.680 8.745 -0.065 RESID 88 (K): N 122.617 122.617 123.287 -0.670 RESID 88 (K): HA 5.239 5.239 4.814 0.425 RESID 88 (K): CA 53.514 53.514 53.475 0.039 RESID 88 (K): CB 36.255 36.255 34.984 1.271 RESID 88 (K): H 9.361 9.361 7.987 1.374 RESID 89 (D): N 121.211 121.211 119.989 1.222 RESID 89 (D): HA 4.461 4.461 4.616 -0.155 RESID 89 (D): CA 53.895 53.895 53.804 0.090 RESID 89 (D): CB 42.744 42.744 42.776 -0.032 RESID 89 (D): H 8.454 8.454 8.163 0.291 RESID 90 (R): N 124.551 124.551 124.258 0.293 RESID 90 (R): HA 4.074 4.074 4.225 -0.151 RESID 90 (R): CA 58.109 58.109 58.276 -0.167 RESID 90 (R): CB 29.895 29.895 30.191 -0.296 RESID 90 (R): H 8.475 8.475 8.680 -0.205 RESID 91 (M): N 115.821 115.821 116.853 -1.032 RESID 91 (M): HA 4.424 4.424 4.303 0.121 RESID 91 (M): CA 55.206 55.206 56.690 -1.484 RESID 91 (M): CB 31.307 31.307 33.159 -1.852 RESID 91 (M): H 8.725 8.725 7.484 1.241 RESID 92 (V): N 119.922 119.922 118.837 1.085 RESID 92 (V): HA 4.106 4.106 3.960 0.146 RESID 92 (V): CA 61.058 61.058 61.086 -0.028 RESID 92 (V): CB 33.144 33.144 32.434 0.709 RESID 92 (V): H 7.348 7.348 7.158 0.190 RESID 93 (H): N 125.619 125.619 125.249 0.370 RESID 93 (H): HA 4.596 4.596 4.670 -0.074 RESID 93 (H): CA 55.394 55.394 54.904 0.490 RESID 93 (H): CB 31.658 31.658 31.538 0.120 RESID 93 (H): H 8.851 8.851 8.148 0.703 RESID 94 (W): HA 5.000 5.000 4.357 0.643 RESID 94 (W): CA 60.000 60.000 61.018 -1.018 RESID 94 (W): CB 30.000 30.000 29.420 0.580 RESID 95 (N): HA 4.697 4.697 4.591 0.106 RESID 95 (N): CA 56.027 56.027 55.669 0.358 RESID 95 (N): CB 37.151 37.151 37.695 -0.544 RESID 96 (S): N 113.047 113.047 113.847 -0.800 RESID 96 (S): HA 4.628 4.628 4.562 0.066 RESID 96 (S): CA 60.183 60.183 60.064 0.119 RESID 96 (S): CB 63.901 63.901 64.167 -0.266 RESID 96 (S): H 8.064 8.064 7.792 0.272 RESID 97 (I): N 116.621 116.621 121.442 -4.821 RESID 97 (I): HA 4.642 4.642 4.171 0.471 RESID 97 (I): CA 62.778 62.778 63.477 -0.699 RESID 97 (I): CB 42.427 42.427 39.234 3.193 RESID 97 (I): H 7.705 7.705 7.673 0.032 RESID 98 (K): N 120.198 120.198 120.507 -0.309 RESID 98 (K): HA 4.257 4.257 4.553 -0.296 RESID 98 (K): CA 62.713 62.713 62.515 0.198 RESID 98 (K): CB 30.973 30.973 30.365 0.608 RESID 98 (K): H 9.132 9.132 8.643 0.489 RESID 99 (P): HA 4.284 4.284 4.293 -0.009 RESID 99 (P): CA 66.334 66.334 66.185 0.149 RESID 99 (P): CB 30.401 30.401 30.972 -0.571 RESID 100 (E): N 117.097 117.097 118.555 -1.458 RESID 100 (E): HA 4.152 4.152 4.109 0.043 RESID 100 (E): CA 58.819 58.819 59.213 -0.394 RESID 100 (E): CB 29.416 29.416 28.706 0.710 RESID 100 (E): H 7.447 7.447 8.001 -0.554 RESID 101 (I): N 118.326 118.326 119.747 -1.421 RESID 101 (I): HA 3.364 3.364 3.663 -0.299 RESID 101 (I): CA 63.361 63.361 64.390 -1.029 RESID 101 (I): CB 35.849 35.849 37.393 -1.544 RESID 101 (I): H 7.896 7.896 7.675 0.221 RESID 102 (I): N 118.368 118.368 121.325 -2.957 RESID 102 (I): HA 3.408 3.408 3.590 -0.182 RESID 102 (I): CA 66.246 66.246 66.182 0.064 RESID 102 (I): CB 37.240 37.240 37.748 -0.508 RESID 102 (I): H 8.243 8.243 8.385 -0.142 RESID 103 (D): N 122.381 122.381 120.012 2.369 RESID 103 (D): HA 4.378 4.378 4.362 0.016 RESID 103 (D): CA 57.982 57.982 57.537 0.445 RESID 103 (D): CB 41.534 41.534 40.884 0.650 RESID 103 (D): H 7.900 7.900 7.770 0.130 RESID 104 (L): N 119.007 119.007 119.838 -0.831 RESID 104 (L): HA 3.998 3.998 3.983 0.015 RESID 104 (L): CA 57.739 57.739 57.817 -0.078 RESID 104 (L): CB 42.142 42.142 41.788 0.353 RESID 104 (L): H 8.261 8.261 7.747 0.514 RESID 105 (L): N 120.443 120.443 119.085 1.358 RESID 105 (L): HA 3.987 3.987 4.043 -0.056 RESID 105 (L): CA 57.501 57.501 58.518 -1.017 RESID 105 (L): CB 42.087 42.087 41.078 1.009 RESID 105 (L): H 9.022 9.022 8.168 0.854 RESID 106 (T): N 114.821 114.821 114.299 0.522 RESID 106 (T): HA 3.698 3.698 4.048 -0.350 RESID 106 (T): CA 67.610 67.610 66.606 1.004 RESID 106 (T): CB 68.325 68.325 68.526 -0.201 RESID 106 (T): H 8.273 8.273 7.267 1.006 RESID 107 (K): N 120.049 120.049 121.496 -1.447 RESID 107 (K): HA 3.907 3.907 3.715 0.192 RESID 107 (K): CA 59.455 59.455 58.996 0.459 RESID 107 (K): CB 32.362 32.362 31.788 0.574 RESID 107 (K): H 7.691 7.691 7.797 -0.106 RESID 108 (Q): N 118.375 118.375 119.133 -0.758 RESID 108 (Q): HA 4.018 4.018 4.107 -0.089 RESID 108 (Q): CA 57.983 57.983 58.781 -0.798 RESID 108 (Q): CB 27.655 27.655 28.563 -0.908 RESID 108 (Q): H 7.888 7.888 8.039 -0.151 RESID 109 (L): N 118.066 118.066 116.912 1.154 RESID 109 (L): HA 4.182 4.182 4.154 0.028 RESID 109 (L): CA 56.467 56.467 56.426 0.041 RESID 109 (L): CB 41.810 41.810 41.454 0.356 RESID 109 (L): H 8.269 8.269 7.618 0.651 RESID 110 (A): N 120.909 120.909 121.572 -0.663 RESID 110 (A): HA 4.032 4.032 4.127 -0.095 RESID 110 (A): CA 54.240 54.240 53.868 0.372 RESID 110 (A): CB 18.667 18.667 18.887 -0.220 RESID 110 (A): H 8.171 8.171 7.237 0.934 RESID 111 (Y): N 114.611 114.611 117.443 -2.832 RESID 111 (Y): HA 4.642 4.642 4.732 -0.090 RESID 111 (Y): CA 57.927 57.927 57.925 0.002 RESID 111 (Y): CB 38.472 38.472 39.052 -0.580 RESID 111 (Y): H 7.763 7.763 7.965 -0.202 RESID 112 (G): N 107.916 107.916 107.228 0.688 RESID 112 (G): CA 46.208 46.208 44.953 1.255 RESID 112 (G): H 7.941 7.941 7.941 -0.000 RESID 113 (E): N 119.571 119.571 118.091 1.480 RESID 113 (E): HA 4.390 4.390 4.437 -0.047 RESID 113 (E): CA 56.025 56.025 56.090 -0.065 RESID 113 (E): CB 30.403 30.403 31.013 -0.610 RESID 113 (E): H 8.166 8.166 8.106 0.060 RESID 114 (D): N 121.457 121.457 121.411 0.046 RESID 114 (D): HA 4.625 4.625 5.015 -0.390 RESID 114 (D): CA 55.075 55.075 53.122 1.953 RESID 114 (D): CB 40.997 40.997 42.761 -1.764 RESID 114 (D): H 8.560 8.560 7.914 0.646 RESID 115 (V): N 120.645 120.645 120.485 0.160 RESID 115 (V): HA 4.079 4.079 3.964 0.115 RESID 115 (V): CA 63.518 63.518 63.982 -0.464 RESID 115 (V): CB 31.833 31.833 33.092 -1.259 RESID 115 (V): H 8.659 8.659 8.227 0.432 RESID 116 (I): N 120.775 120.775 115.180 5.595 RESID 116 (I): HA 4.663 4.663 4.806 -0.143 RESID 116 (I): CA 59.736 59.736 59.008 0.728 RESID 116 (I): CB 39.798 39.798 42.049 -2.251 RESID 116 (I): H 7.881 7.881 7.543 0.338 RESID 117 (S): N 121.192 121.192 122.137 -0.945 RESID 117 (S): HA 4.641 4.641 4.457 0.184 RESID 117 (S): CA 57.846 57.846 57.713 0.133 RESID 117 (S): CB 63.962 63.962 62.206 1.756 RESID 117 (S): H 8.767 8.767 8.986 -0.219 RESID 118 (K): N 124.317 124.317 126.920 -2.603 RESID 118 (K): HA 4.356 4.356 4.239 0.117 RESID 118 (K): CA 56.537 56.537 55.672 0.865 RESID 118 (K): CB 33.050 33.050 31.502 1.548 RESID 118 (K): H 8.633 8.633 7.927 0.706 N HA C CA CB H RESID 11 (M): -1.046 -0.302 ----- 0.477 -0.940 -0.068 RESID 12 (N): -1.945 -0.239 ----- 0.055 -0.763 -0.074 RESID 13 (S): -2.187 -0.232 ----- 0.532 0.128 -0.215 RESID 14 (Q): -1.839 -0.235 ----- 0.513 -0.702 -0.086 RESID 15 (R): 1.083 -0.417 ----- 0.571 -0.801 -0.367 RESID 16 (L): 2.969 -0.381 ----- 1.135 -2.274 -0.184 RESID 17 (I): 1.624 -0.115 ----- -0.337 0.044 -0.090 RESID 18 (H): 0.081 0.152 ----- -0.932 -0.933 0.396 RESID 19 (I): 0.713 0.346 ----- -1.676 -1.559 -0.035 RESID 20 (K): -0.246 0.181 ----- -0.845 1.254 0.428 RESID 21 (T): -8.099 0.353 ----- -1.631 1.341 -0.203 RESID 22 (L): -2.021 0.081 ----- 0.243 1.432 0.926 RESID 23 (T): -0.823 0.136 ----- -0.617 0.694 -0.470 RESID 24 (T): -6.128 0.423 ----- 1.341 0.385 0.745 RESID 25 (P): ----- -0.056 ----- 1.013 -0.383 ----- RESID 26 (N): -3.290 0.146 ----- -1.347 0.784 -0.332 RESID 27 (E): 0.603 0.010 ----- 1.737 -1.246 0.640 RESID 28 (N): -2.431 0.529 ----- -0.510 0.670 -0.423 RESID 29 (A): 3.919 0.330 ----- 0.151 -0.935 0.579 RESID 30 (L): 1.355 -0.047 ----- -0.744 -0.192 0.365 RESID 31 (K): -1.523 0.458 ----- -0.737 1.902 0.251 RESID 32 (F): -0.965 0.308 ----- -0.573 -0.124 0.548 RESID 33 (L): -3.394 -0.027 ----- 1.283 0.364 0.028 RESID 34 (S): -6.011 0.434 ----- -2.882 1.305 0.193 RESID 35 (T): 1.685 -0.110 ----- 1.743 -0.056 0.386 RESID 36 (D): -1.158 0.308 ----- -0.745 0.530 0.666 RESID 37 (G): -0.459 ----- ----- 0.914 ----- -0.340 RESID 38 (E): -1.587 -0.249 ----- 1.089 -1.290 -0.082 RESID 39 (M): 2.347 0.128 ----- -0.057 -1.372 0.273 RESID 40 (L): 0.589 0.177 ----- 0.220 0.033 0.212 RESID 41 (Q): -0.636 0.193 ----- -0.355 3.157 0.447 RESID 42 (T): -7.968 -0.272 ----- -0.325 -0.276 -0.384 RESID 43 (R): 2.733 -0.106 ----- -0.479 -1.407 0.166 RESID 44 (G): 7.956 ----- ----- 0.434 ----- 1.894 RESID 45 (S): 2.079 -0.635 ----- 1.986 -1.341 0.439 RESID 46 (K): 3.197 -0.419 ----- 1.693 -1.637 0.320 RESID 47 (S): 3.197 0.043 ----- 0.140 1.765 0.083 RESID 48 (I): -0.695 0.334 ----- -1.629 3.491 0.558 RESID 49 (V): -0.848 -0.003 ----- 0.342 1.368 0.069 RESID 50 (I): -2.277 0.183 ----- 1.067 1.728 0.684 RESID 51 (K): -0.070 -0.068 ----- -0.519 0.220 1.317 RESID 52 (N): -2.175 -0.639 ----- 0.141 -1.162 -0.887 RESID 53 (T): -7.046 -0.051 ----- -2.494 0.211 -1.147 RESID 54 (D): 1.563 0.173 ----- -0.625 0.145 0.174 RESID 55 (E): 0.642 0.012 ----- 0.277 0.079 0.225 RESID 56 (N): -1.358 0.234 ----- 0.607 0.519 0.186 RESID 57 (L): 0.897 0.038 ----- 0.902 0.677 0.217 RESID 58 (I): 0.703 -0.176 ----- 1.236 0.888 0.462 RESID 59 (N): -3.081 0.013 ----- -0.245 -0.438 -0.237 RESID 60 (H): 0.432 0.261 ----- -0.556 -0.704 0.439 RESID 61 (S): 2.392 -0.026 ----- 0.184 -0.328 0.168 RESID 62 (K): 1.762 -0.006 ----- 0.517 -0.659 0.141 RESID 63 (L): -0.028 0.059 ----- -0.171 0.284 0.412 RESID 64 (A): -1.814 -0.194 ----- -0.069 0.253 0.015 RESID 65 (Q): -3.014 -0.028 ----- 0.038 0.080 0.536 RESID 66 (Q): -2.503 -0.027 ----- 0.190 1.127 0.301 RESID 67 (I): -0.599 -0.227 ----- 0.619 -0.762 0.421 RESID 68 (F): -2.510 -0.028 ----- -0.157 -0.627 0.335 RESID 69 (L): -2.971 0.248 ----- -0.537 1.106 -0.078 RESID 70 (Q): -1.955 0.122 ----- -0.576 -0.155 0.127 RESID 71 (C): -2.781 0.047 ----- 0.083 0.357 0.197 RESID 72 (P): ----- -0.127 ----- 0.189 -0.881 ----- RESID 73 (G): -0.415 ----- ----- 0.555 ----- 0.208 RESID 74 (V): -2.253 0.140 ----- 0.144 -0.148 0.485 RESID 75 (E): 2.790 0.122 ----- 0.465 0.536 0.437 RESID 76 (S): -3.617 -0.224 ----- -0.545 -0.741 0.156 RESID 77 (L): -4.931 0.518 ----- -0.235 -0.229 0.323 RESID 78 (M): -1.128 0.292 ----- -0.177 1.375 0.613 RESID 79 (I): 0.721 -0.331 ----- 2.327 0.742 0.912 RESID 80 (G): 4.631 ----- ----- 0.626 ----- 0.042 RESID 81 (D): 0.347 0.164 ----- -2.286 -1.563 -0.239 RESID 82 (D): 4.128 -0.025 ----- -1.996 -0.950 0.411 RESID 83 (F): -4.178 0.049 ----- -0.433 0.500 -0.398 RESID 84 (L): -0.886 0.084 ----- -1.032 1.776 0.315 RESID 85 (T): 0.106 0.319 ----- -0.216 0.482 0.722 RESID 86 (I): -2.109 0.482 ----- -2.201 1.907 0.500 RESID 87 (N): -3.023 -0.027 ----- -0.285 -1.491 -0.065 RESID 88 (K): -0.670 0.425 ----- 0.039 1.271 1.374 RESID 89 (D): 1.222 -0.155 ----- 0.090 -0.032 0.291 RESID 90 (R): 0.293 -0.151 ----- -0.167 -0.296 -0.205 RESID 91 (M): -1.032 0.121 ----- -1.484 -1.852 1.241 RESID 92 (V): 1.085 0.146 ----- -0.028 0.709 0.190 RESID 93 (H): 0.370 -0.074 ----- 0.490 0.120 0.703 RESID 94 (W): ----- 0.643 ----- -1.018 0.580 ----- RESID 95 (N): ----- 0.106 ----- 0.358 -0.544 ----- RESID 96 (S): -0.800 0.066 ----- 0.119 -0.266 0.272 RESID 97 (I): -4.821 0.471 ----- -0.699 3.193 0.032 RESID 98 (K): -0.309 -0.296 ----- 0.198 0.608 0.489 RESID 99 (P): ----- -0.009 ----- 0.149 -0.571 ----- RESID 100 (E): -1.458 0.043 ----- -0.394 0.710 -0.554 RESID 101 (I): -1.421 -0.299 ----- -1.029 -1.544 0.221 RESID 102 (I): -2.957 -0.182 ----- 0.064 -0.508 -0.142 RESID 103 (D): 2.369 0.016 ----- 0.445 0.650 0.130 RESID 104 (L): -0.831 0.015 ----- -0.078 0.353 0.514 RESID 105 (L): 1.358 -0.056 ----- -1.017 1.009 0.854 RESID 106 (T): 0.522 -0.350 ----- 1.004 -0.201 1.006 RESID 107 (K): -1.447 0.192 ----- 0.459 0.574 -0.106 RESID 108 (Q): -0.758 -0.089 ----- -0.798 -0.908 -0.151 RESID 109 (L): 1.154 0.028 ----- 0.041 0.356 0.651 RESID 110 (A): -0.663 -0.095 ----- 0.372 -0.220 0.934 RESID 111 (Y): -2.832 -0.090 ----- 0.002 -0.580 -0.202 RESID 112 (G): 0.688 ----- ----- 1.255 ----- -0.000 RESID 113 (E): 1.480 -0.047 ----- -0.065 -0.610 0.060 RESID 114 (D): 0.046 -0.390 ----- 1.953 -1.764 0.646 RESID 115 (V): 0.160 0.115 ----- -0.464 -1.259 0.432 RESID 116 (I): 5.595 -0.143 ----- 0.728 -2.251 0.338 RESID 117 (S): -0.945 0.184 ----- 0.133 1.756 -0.219 RESID 118 (K): -2.603 0.117 ----- 0.865 1.548 0.706 DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 103 Average Difference: 0.602 +/- 2.641 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 104 Average Difference: -0.025 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 108 Average Difference: 0.023 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 103 Average Difference: -0.064 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 103 Average Difference: -0.245 +/- 0.459 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.852 -0.172 RESID 11 (M): N 120.918 120.918 120.008 0.910 RESID 11 (M): HA 4.435 4.435 4.543 -0.108 RESID 11 (M): CA 55.736 55.736 54.426 1.310 RESID 11 (M): CB 32.501 32.501 34.878 -2.377 RESID 11 (M): H 8.289 8.289 8.541 -0.252 RESID 12 (N): N 120.356 120.356 124.941 -4.585 RESID 12 (N): HA 4.758 4.758 4.777 -0.019 RESID 12 (N): CA 53.488 53.488 53.803 -0.315 RESID 12 (N): CB 38.576 38.576 38.195 0.381 RESID 12 (N): H 8.583 8.583 8.659 -0.076 RESID 13 (S): N 116.582 116.582 118.679 -2.097 RESID 13 (S): HA 4.378 4.378 4.472 -0.094 RESID 13 (S): CA 58.842 58.842 57.949 0.893 RESID 13 (S): CB 63.403 63.403 63.675 -0.272 RESID 13 (S): H 8.319 8.319 8.625 -0.306 RESID 14 (Q): N 121.369 121.369 122.610 -1.241 RESID 14 (Q): HA 4.318 4.318 4.332 -0.014 RESID 14 (Q): CA 56.099 56.099 55.709 0.390 RESID 14 (Q): CB 28.944 28.944 28.535 0.409 RESID 14 (Q): H 8.365 8.365 8.280 0.085 RESID 15 (R): N 121.565 121.565 124.800 -3.235 RESID 15 (R): HA 4.314 4.314 4.415 -0.101 RESID 15 (R): CA 55.888 55.888 56.568 -0.680 RESID 15 (R): CB 30.427 30.427 31.020 -0.593 RESID 15 (R): H 8.084 8.084 8.307 -0.223 RESID 16 (L): N 123.810 123.810 118.307 5.503 RESID 16 (L): HA 4.343 4.343 4.820 -0.477 RESID 16 (L): CA 54.640 54.640 52.823 1.817 RESID 16 (L): CB 42.062 42.062 44.709 -2.647 RESID 16 (L): H 8.254 8.254 8.285 -0.031 RESID 17 (I): N 122.996 122.996 119.103 3.893 RESID 17 (I): HA 4.154 4.154 4.414 -0.260 RESID 17 (I): CA 60.214 60.214 60.119 0.095 RESID 17 (I): CB 38.784 38.784 36.989 1.795 RESID 17 (I): H 8.006 8.006 8.272 -0.266 RESID 18 (H): N 126.123 126.123 127.227 -1.104 RESID 18 (H): HA 4.845 4.845 4.692 0.153 RESID 18 (H): CA 55.205 55.205 55.069 0.136 RESID 18 (H): CB 30.197 30.197 31.545 -1.348 RESID 18 (H): H 9.025 9.025 8.248 0.777 RESID 19 (I): N 124.783 124.783 123.349 1.434 RESID 19 (I): HA 4.990 4.990 4.643 0.347 RESID 19 (I): CA 57.508 57.508 58.792 -1.284 RESID 19 (I): CB 38.350 38.350 38.579 -0.229 RESID 19 (I): H 8.485 8.485 8.530 -0.045 RESID 20 (K): N 128.184 128.184 128.857 -0.673 RESID 20 (K): HA 4.759 4.759 4.646 0.113 RESID 20 (K): CA 54.129 54.129 55.101 -0.972 RESID 20 (K): CB 35.641 35.641 34.678 0.963 RESID 20 (K): H 9.253 9.253 8.973 0.280 RESID 21 (T): N 114.649 114.649 122.707 -8.058 RESID 21 (T): HA 4.930 4.930 4.389 0.541 RESID 21 (T): CA 60.191 60.191 62.547 -2.356 RESID 21 (T): CB 69.966 69.966 68.758 1.208 RESID 21 (T): H 8.232 8.232 8.498 -0.266 RESID 22 (L): N 125.973 125.973 129.741 -3.768 RESID 22 (L): HA 4.679 4.679 4.594 0.085 RESID 22 (L): CA 53.753 53.753 53.484 0.269 RESID 22 (L): CB 45.134 45.134 43.987 1.147 RESID 22 (L): H 9.156 9.156 8.503 0.653 RESID 23 (T): N 112.582 112.582 114.777 -2.195 RESID 23 (T): HA 4.281 4.281 4.349 -0.068 RESID 23 (T): CA 61.474 61.474 61.362 0.112 RESID 23 (T): CB 69.759 69.759 69.489 0.270 RESID 23 (T): H 7.912 7.912 8.379 -0.467 RESID 24 (T): N 112.952 112.952 114.905 -1.953 RESID 24 (T): HA 5.040 5.040 4.777 0.263 RESID 24 (T): CA 60.000 60.000 58.889 1.111 RESID 24 (T): CB 69.872 69.872 69.649 0.223 RESID 24 (T): H 8.793 8.793 8.164 0.629 RESID 25 (P): HA 4.445 4.445 4.227 0.218 RESID 25 (P): CA 64.322 64.322 64.295 0.027 RESID 25 (P): CB 31.580 31.580 31.991 -0.411 RESID 26 (N): N 115.534 115.534 118.192 -2.658 RESID 26 (N): HA 4.935 4.935 4.632 0.303 RESID 26 (N): CA 51.037 51.037 52.734 -1.697 RESID 26 (N): CB 39.722 39.722 38.732 0.990 RESID 26 (N): H 7.774 7.774 8.341 -0.567 RESID 27 (E): N 127.099 127.099 127.130 -0.031 RESID 27 (E): HA 4.410 4.410 4.272 0.138 RESID 27 (E): CA 58.958 58.958 58.519 0.439 RESID 27 (E): CB 29.105 29.105 29.247 -0.142 RESID 27 (E): H 9.428 9.428 9.015 0.413 RESID 28 (N): N 115.176 115.176 119.078 -3.902 RESID 28 (N): HA 4.986 4.986 4.575 0.411 RESID 28 (N): CA 53.784 53.784 56.432 -2.648 RESID 28 (N): CB 38.545 38.545 38.802 -0.257 RESID 28 (N): H 8.591 8.591 8.124 0.467 RESID 29 (A): N 123.317 123.317 119.877 3.440 RESID 29 (A): HA 6.376 6.376 5.619 0.757 RESID 29 (A): CA 51.310 51.310 50.535 0.776 RESID 29 (A): CB 22.158 22.158 21.776 0.382 RESID 29 (A): H 8.210 8.210 7.395 0.815 RESID 30 (L): N 124.426 124.426 120.586 3.840 RESID 30 (L): HA 4.508 4.508 4.307 0.201 RESID 30 (L): CA 53.660 53.660 54.594 -0.934 RESID 30 (L): CB 46.551 46.551 45.954 0.597 RESID 30 (L): H 8.550 8.550 8.083 0.467 RESID 31 (K): N 123.555 123.555 125.785 -2.230 RESID 31 (K): HA 5.139 5.139 5.143 -0.004 RESID 31 (K): CA 55.083 55.083 54.976 0.107 RESID 31 (K): CB 35.171 35.171 34.392 0.779 RESID 31 (K): H 8.169 8.169 8.006 0.163 RESID 32 (F): N 124.529 124.529 123.721 0.808 RESID 32 (F): HA 4.975 4.975 5.326 -0.351 RESID 32 (F): CA 56.474 56.474 56.622 -0.148 RESID 32 (F): CB 40.077 40.077 42.081 -2.004 RESID 32 (F): H 9.634 9.634 8.841 0.793 RESID 33 (L): N 122.712 122.712 125.592 -2.880 RESID 33 (L): HA 5.064 5.064 5.056 0.008 RESID 33 (L): CA 54.387 54.387 52.850 1.537 RESID 33 (L): CB 45.826 45.826 46.162 -0.336 RESID 33 (L): H 9.174 9.174 9.020 0.154 RESID 34 (S): N 117.120 117.120 122.515 -5.395 RESID 34 (S): HA 5.116 5.116 5.044 0.072 RESID 34 (S): CA 56.626 56.626 57.751 -1.125 RESID 34 (S): CB 64.053 64.053 63.479 0.574 RESID 34 (S): H 8.979 8.979 8.636 0.343 RESID 35 (T): N 117.097 117.097 116.206 0.891 RESID 35 (T): HA 4.460 4.460 4.482 -0.022 RESID 35 (T): CA 62.944 62.944 60.995 1.949 RESID 35 (T): CB 69.779 69.779 70.535 -0.756 RESID 35 (T): H 8.646 8.646 8.453 0.193 RESID 36 (D): N 120.039 120.039 125.113 -5.074 RESID 36 (D): HA 4.855 4.855 4.179 0.676 RESID 36 (D): CA 54.741 54.741 55.433 -0.692 RESID 36 (D): CB 41.519 41.519 40.164 1.355 RESID 36 (D): H 8.711 8.711 8.913 -0.202 RESID 37 (G): N 107.015 107.015 107.437 -0.422 RESID 37 (G): CA 45.629 45.629 45.636 -0.007 RESID 37 (G): H 8.020 8.020 8.271 -0.251 RESID 38 (E): N 120.021 120.021 119.340 0.681 RESID 38 (E): HA 4.278 4.278 4.744 -0.466 RESID 38 (E): CA 57.143 57.143 55.172 1.971 RESID 38 (E): CB 29.317 29.317 33.336 -4.019 RESID 38 (E): H 8.101 8.101 8.297 -0.196 RESID 39 (M): N 121.372 121.372 121.480 -0.108 RESID 39 (M): HA 4.799 4.799 4.489 0.310 RESID 39 (M): CA 54.229 54.229 55.928 -1.699 RESID 39 (M): CB 33.392 33.392 33.713 -0.321 RESID 39 (M): H 8.571 8.571 8.582 -0.011 RESID 40 (L): N 121.913 121.913 122.969 -1.056 RESID 40 (L): HA 4.259 4.259 4.197 0.062 RESID 40 (L): CA 57.144 57.144 56.430 0.714 RESID 40 (L): CB 42.426 42.426 42.384 0.042 RESID 40 (L): H 8.572 8.572 8.678 -0.106 RESID 41 (Q): N 114.647 114.647 115.412 -0.765 RESID 41 (Q): HA 4.668 4.668 4.873 -0.205 RESID 41 (Q): CA 54.397 54.397 54.284 0.113 RESID 41 (Q): CB 35.290 35.290 32.427 2.863 RESID 41 (Q): H 8.420 8.420 7.567 0.853 RESID 42 (T): N 111.706 111.706 117.912 -6.206 RESID 42 (T): HA 4.038 4.038 4.353 -0.315 RESID 42 (T): CA 63.082 63.082 62.697 0.385 RESID 42 (T): CB 69.264 69.264 69.385 -0.121 RESID 42 (T): H 8.205 8.205 8.548 -0.343 RESID 43 (R): N 126.367 126.367 126.606 -0.239 RESID 43 (R): HA 4.149 4.149 4.087 0.062 RESID 43 (R): CA 57.433 57.433 58.223 -0.790 RESID 43 (R): CB 28.927 28.927 29.992 -1.065 RESID 43 (R): H 8.885 8.885 8.684 0.201 RESID 44 (G): N 116.299 116.299 107.122 9.177 RESID 44 (G): CA 44.876 44.876 44.990 -0.114 RESID 44 (G): H 9.999 9.999 8.343 1.656 RESID 45 (S): N 117.374 117.374 115.252 2.122 RESID 45 (S): HA 4.316 4.316 4.555 -0.239 RESID 45 (S): CA 59.967 59.967 57.893 2.074 RESID 45 (S): CB 63.866 63.866 64.765 -0.899 RESID 45 (S): H 8.034 8.034 7.564 0.470 RESID 46 (K): N 124.024 124.024 121.779 2.245 RESID 46 (K): HA 4.257 4.257 4.505 -0.248 RESID 46 (K): CA 56.302 56.302 55.627 0.675 RESID 46 (K): CB 32.677 32.677 33.650 -0.973 RESID 46 (K): H 8.560 8.560 8.378 0.182 RESID 47 (S): N 119.851 119.851 115.907 3.944 RESID 47 (S): HA 4.824 4.824 4.632 0.192 RESID 47 (S): CA 57.920 57.920 58.457 -0.537 RESID 47 (S): CB 63.770 63.770 62.787 0.983 RESID 47 (S): H 8.663 8.663 8.385 0.278 RESID 48 (I): N 124.054 124.054 128.006 -3.952 RESID 48 (I): HA 4.357 4.357 4.051 0.306 RESID 48 (I): CA 60.112 60.112 61.499 -1.387 RESID 48 (I): CB 41.097 41.097 37.769 3.328 RESID 48 (I): H 8.619 8.619 8.226 0.393 RESID 49 (V): N 128.260 128.260 129.332 -1.072 RESID 49 (V): HA 4.732 4.732 4.510 0.222 RESID 49 (V): CA 62.012 62.012 62.091 -0.079 RESID 49 (V): CB 32.611 32.611 31.864 0.747 RESID 49 (V): H 8.498 8.498 8.472 0.026 RESID 50 (I): N 127.715 127.715 130.720 -3.005 RESID 50 (I): HA 4.503 4.503 4.346 0.157 RESID 50 (I): CA 61.490 61.490 60.610 0.880 RESID 50 (I): CB 40.463 40.463 37.886 2.577 RESID 50 (I): H 9.236 9.236 8.670 0.566 RESID 51 (K): N 127.422 127.422 128.115 -0.693 RESID 51 (K): HA 4.660 4.660 4.788 -0.128 RESID 51 (K): CA 55.550 55.550 55.382 0.168 RESID 51 (K): CB 33.943 33.943 34.372 -0.429 RESID 51 (K): H 9.673 9.673 8.664 1.009 RESID 52 (N): N 117.981 117.981 122.747 -4.766 RESID 52 (N): HA 2.748 2.748 3.872 -1.124 RESID 52 (N): CA 55.167 55.167 55.214 -0.047 RESID 52 (N): CB 36.383 36.383 37.715 -1.332 RESID 52 (N): H 8.119 8.119 8.682 -0.563 RESID 53 (T): N 105.425 105.425 112.999 -7.574 RESID 53 (T): HA 4.218 4.218 4.144 0.074 RESID 53 (T): CA 60.619 60.619 64.078 -3.458 RESID 53 (T): CB 69.221 69.221 69.265 -0.044 RESID 53 (T): H 6.908 6.908 8.005 -1.097 RESID 54 (D): N 125.547 125.547 122.772 2.775 RESID 54 (D): HA 4.966 4.966 4.793 0.173 RESID 54 (D): CA 53.513 53.513 53.939 -0.426 RESID 54 (D): CB 39.956 39.956 40.177 -0.221 RESID 54 (D): H 7.811 7.811 7.700 0.111 RESID 55 (E): N 123.946 123.946 123.016 0.930 RESID 55 (E): HA 3.823 3.823 3.801 0.022 RESID 55 (E): CA 60.124 60.124 59.205 0.919 RESID 55 (E): CB 29.932 29.932 29.725 0.207 RESID 55 (E): H 7.919 7.919 7.798 0.121 RESID 56 (N): N 115.295 115.295 117.899 -2.604 RESID 56 (N): HA 4.554 4.554 4.244 0.310 RESID 56 (N): CA 56.108 56.108 55.463 0.645 RESID 56 (N): CB 38.267 38.267 36.999 1.268 RESID 56 (N): H 8.728 8.728 8.409 0.319 RESID 57 (L): N 120.223 120.223 120.424 -0.201 RESID 57 (L): HA 4.235 4.235 4.210 0.025 RESID 57 (L): CA 57.589 57.589 57.206 0.383 RESID 57 (L): CB 42.912 42.912 41.651 1.261 RESID 57 (L): H 7.621 7.621 7.435 0.186 RESID 58 (I): N 120.489 120.489 119.236 1.253 RESID 58 (I): HA 3.536 3.536 3.696 -0.160 RESID 58 (I): CA 66.339 66.339 64.357 1.982 RESID 58 (I): CB 38.393 38.393 37.632 0.761 RESID 58 (I): H 8.461 8.461 7.282 1.179 RESID 59 (N): N 114.873 114.873 116.868 -1.995 RESID 59 (N): HA 4.478 4.478 4.464 0.014 RESID 59 (N): CA 54.955 54.955 55.274 -0.319 RESID 59 (N): CB 38.035 38.035 38.209 -0.173 RESID 59 (N): H 7.958 7.958 7.914 0.044 RESID 60 (H): N 115.059 115.059 115.815 -0.756 RESID 60 (H): HA 4.768 4.768 4.403 0.365 RESID 60 (H): CA 56.337 56.337 58.126 -1.789 RESID 60 (H): CB 29.816 29.816 30.540 -0.724 RESID 60 (H): H 7.633 7.633 7.541 0.092 RESID 61 (S): N 115.447 115.447 112.898 2.549 RESID 61 (S): HA 5.135 5.135 4.960 0.175 RESID 61 (S): CA 56.072 56.072 56.879 -0.807 RESID 61 (S): CB 63.806 63.806 64.197 -0.391 RESID 61 (S): H 7.849 7.849 7.451 0.398 RESID 62 (K): N 132.090 132.090 128.631 3.459 RESID 62 (K): HA 4.044 4.044 3.959 0.085 RESID 62 (K): CA 59.545 59.545 60.131 -0.586 RESID 62 (K): CB 31.539 31.539 32.492 -0.954 RESID 62 (K): H 9.021 9.021 8.154 0.867 RESID 63 (L): N 118.793 118.793 119.562 -0.769 RESID 63 (L): HA 4.126 4.126 3.992 0.134 RESID 63 (L): CA 57.650 57.650 57.945 -0.295 RESID 63 (L): CB 41.779 41.779 41.593 0.186 RESID 63 (L): H 8.567 8.567 7.433 1.134 RESID 64 (A): N 118.752 118.752 119.963 -1.211 RESID 64 (A): HA 3.620 3.620 3.938 -0.318 RESID 64 (A): CA 55.057 55.057 55.209 -0.152 RESID 64 (A): CB 18.585 18.585 18.373 0.212 RESID 64 (A): H 7.645 7.645 8.264 -0.619 RESID 65 (Q): N 115.176 115.176 118.043 -2.867 RESID 65 (Q): HA 3.946 3.946 3.886 0.060 RESID 65 (Q): CA 59.257 59.257 59.234 0.023 RESID 65 (Q): CB 28.600 28.600 28.521 0.079 RESID 65 (Q): H 8.539 8.539 7.914 0.625 RESID 66 (Q): N 115.801 115.801 118.528 -2.727 RESID 66 (Q): HA 4.066 4.066 4.055 0.011 RESID 66 (Q): CA 58.560 58.560 58.626 -0.066 RESID 66 (Q): CB 29.497 29.497 28.477 1.020 RESID 66 (Q): H 8.125 8.125 7.928 0.197 RESID 67 (I): N 119.874 119.874 119.989 -0.115 RESID 67 (I): HA 3.337 3.337 3.562 -0.225 RESID 67 (I): CA 66.043 66.043 65.415 0.628 RESID 67 (I): CB 36.918 36.918 37.831 -0.913 RESID 67 (I): H 8.281 8.281 8.167 0.114 RESID 68 (F): N 114.873 114.873 117.699 -2.826 RESID 68 (F): HA 4.495 4.495 4.448 0.047 RESID 68 (F): CA 60.691 60.691 61.434 -0.743 RESID 68 (F): CB 37.648 37.648 38.449 -0.801 RESID 68 (F): H 8.255 8.255 8.036 0.219 RESID 69 (L): N 117.763 117.763 120.823 -3.060 RESID 69 (L): HA 4.295 4.295 4.072 0.223 RESID 69 (L): CA 57.336 57.336 57.910 -0.574 RESID 69 (L): CB 43.128 43.128 42.109 1.019 RESID 69 (L): H 7.747 7.747 7.838 -0.091 RESID 70 (Q): N 115.040 115.040 115.325 -0.285 RESID 70 (Q): HA 4.312 4.312 4.268 0.044 RESID 70 (Q): CA 57.230 57.230 57.325 -0.095 RESID 70 (Q): CB 30.022 30.022 29.982 0.040 RESID 70 (Q): H 8.308 8.308 8.038 0.270 RESID 71 (C): N 115.881 115.881 118.298 -2.417 RESID 71 (C): HA 4.958 4.958 4.964 -0.006 RESID 71 (C): CA 55.401 55.401 55.891 -0.490 RESID 71 (C): CB 28.735 28.735 29.768 -1.033 RESID 71 (C): H 8.242 8.242 7.912 0.330 RESID 72 (P): HA 4.563 4.563 4.766 -0.203 RESID 72 (P): CA 64.009 64.009 63.845 0.164 RESID 72 (P): CB 31.411 31.411 31.763 -0.352 RESID 73 (G): N 106.975 106.975 106.134 0.841 RESID 73 (G): CA 45.278 45.278 44.570 0.708 RESID 73 (G): H 8.657 8.657 8.066 0.591 RESID 74 (V): N 119.448 119.448 120.418 -0.970 RESID 74 (V): HA 3.980 3.980 3.994 -0.014 RESID 74 (V): CA 63.801 63.801 62.456 1.345 RESID 74 (V): CB 31.500 31.500 31.278 0.222 RESID 74 (V): H 7.747 7.747 7.266 0.481 RESID 75 (E): N 129.063 129.063 126.134 2.929 RESID 75 (E): HA 4.467 4.467 4.426 0.041 RESID 75 (E): CA 58.030 58.030 58.323 -0.293 RESID 75 (E): CB 31.612 31.612 31.384 0.228 RESID 75 (E): H 8.994 8.994 8.737 0.257 RESID 76 (S): N 110.068 110.068 110.553 -0.485 RESID 76 (S): HA 5.283 5.283 5.592 -0.309 RESID 76 (S): CA 57.395 57.395 57.546 -0.151 RESID 76 (S): CB 65.281 65.281 66.657 -1.376 RESID 76 (S): H 8.306 8.306 8.196 0.110 RESID 77 (L): N 117.334 117.334 121.001 -3.667 RESID 77 (L): HA 5.401 5.401 4.885 0.516 RESID 77 (L): CA 53.581 53.581 53.753 -0.172 RESID 77 (L): CB 46.173 46.173 44.843 1.330 RESID 77 (L): H 9.250 9.250 9.127 0.123 RESID 78 (M): N 121.119 121.119 122.890 -1.771 RESID 78 (M): HA 5.367 5.367 4.999 0.368 RESID 78 (M): CA 53.966 53.966 54.194 -0.228 RESID 78 (M): CB 36.374 36.374 34.926 1.448 RESID 78 (M): H 9.333 9.333 8.723 0.610 RESID 79 (I): N 127.512 127.512 127.399 0.113 RESID 79 (I): HA 3.992 3.992 4.280 -0.288 RESID 79 (I): CA 61.626 61.626 58.907 2.719 RESID 79 (I): CB 38.387 38.387 35.943 2.444 RESID 79 (I): H 9.396 9.396 8.604 0.792 RESID 80 (G): N 117.437 117.437 115.182 2.255 RESID 80 (G): CA 43.610 43.610 42.850 0.760 RESID 80 (G): H 7.916 7.916 7.828 0.088 RESID 81 (D): N 118.860 118.860 118.838 0.022 RESID 81 (D): HA 4.673 4.673 4.291 0.382 RESID 81 (D): CA 55.034 55.034 56.496 -1.462 RESID 81 (D): CB 39.674 39.674 40.753 -1.079 RESID 81 (D): H 7.983 7.983 8.252 -0.269 RESID 82 (D): N 118.682 118.682 114.424 4.258 RESID 82 (D): HA 4.819 4.819 4.588 0.231 RESID 82 (D): CA 52.138 52.138 55.233 -3.095 RESID 82 (D): CB 40.994 40.994 41.243 -0.249 RESID 82 (D): H 9.164 9.164 8.652 0.512 RESID 83 (F): N 110.898 110.898 115.014 -4.116 RESID 83 (F): HA 5.850 5.850 5.365 0.485 RESID 83 (F): CA 54.965 54.965 55.822 -0.857 RESID 83 (F): CB 42.746 42.746 41.262 1.484 RESID 83 (F): H 6.887 6.887 7.292 -0.405 RESID 84 (L): N 121.119 121.119 122.493 -1.374 RESID 84 (L): HA 5.233 5.233 5.118 0.115 RESID 84 (L): CA 52.966 52.966 53.889 -0.923 RESID 84 (L): CB 47.408 47.408 45.353 2.055 RESID 84 (L): H 9.118 9.118 8.639 0.479 RESID 85 (T): N 125.430 125.430 125.530 -0.100 RESID 85 (T): HA 5.639 5.639 4.908 0.731 RESID 85 (T): CA 61.743 61.743 62.558 -0.815 RESID 85 (T): CB 69.835 69.835 69.046 0.789 RESID 85 (T): H 9.780 9.780 9.046 0.734 RESID 86 (I): N 126.778 126.778 128.861 -2.083 RESID 86 (I): HA 4.711 4.711 4.330 0.381 RESID 86 (I): CA 57.705 57.705 59.858 -2.153 RESID 86 (I): CB 39.344 39.344 37.504 1.840 RESID 86 (I): H 9.151 9.151 8.902 0.249 RESID 87 (N): N 124.785 124.785 127.691 -2.906 RESID 87 (N): HA 6.026 6.026 6.011 0.015 RESID 87 (N): CA 52.032 52.032 52.456 -0.424 RESID 87 (N): CB 39.679 39.679 41.557 -1.878 RESID 87 (N): H 8.680 8.680 8.956 -0.276 RESID 88 (K): N 122.617 122.617 123.819 -1.202 RESID 88 (K): HA 5.239 5.239 4.931 0.308 RESID 88 (K): CA 53.514 53.514 53.370 0.144 RESID 88 (K): CB 36.255 36.255 34.392 1.863 RESID 88 (K): H 9.361 9.361 8.228 1.133 RESID 89 (D): N 121.211 121.211 119.181 2.030 RESID 89 (D): HA 4.461 4.461 4.829 -0.368 RESID 89 (D): CA 53.895 53.895 52.779 1.116 RESID 89 (D): CB 42.744 42.744 42.806 -0.062 RESID 89 (D): H 8.454 8.454 8.156 0.298 RESID 90 (R): N 124.551 124.551 124.426 0.125 RESID 90 (R): HA 4.074 4.074 4.026 0.048 RESID 90 (R): CA 58.109 58.109 58.365 -0.256 RESID 90 (R): CB 29.895 29.895 29.759 0.136 RESID 90 (R): H 8.475 8.475 8.719 -0.244 RESID 91 (M): N 115.821 115.821 117.367 -1.546 RESID 91 (M): HA 4.424 4.424 4.284 0.140 RESID 91 (M): CA 55.206 55.206 57.129 -1.923 RESID 91 (M): CB 31.307 31.307 33.635 -2.328 RESID 91 (M): H 8.725 8.725 7.814 0.911 RESID 92 (V): N 119.922 119.922 118.223 1.699 RESID 92 (V): HA 4.106 4.106 4.077 0.029 RESID 92 (V): CA 61.058 61.058 61.356 -0.298 RESID 92 (V): CB 33.144 33.144 32.373 0.771 RESID 92 (V): H 7.348 7.348 7.228 0.120 RESID 93 (H): N 125.619 125.619 125.436 0.183 RESID 93 (H): HA 4.596 4.596 4.568 0.028 RESID 93 (H): CA 55.394 55.394 53.956 1.438 RESID 93 (H): CB 31.658 31.658 33.358 -1.700 RESID 93 (H): H 8.851 8.851 8.391 0.460 RESID 94 (W): HA 5.000 5.000 4.403 0.597 RESID 94 (W): CA 60.000 60.000 59.399 0.601 RESID 94 (W): CB 30.000 30.000 29.521 0.478 RESID 95 (N): HA 4.697 4.697 4.399 0.298 RESID 95 (N): CA 56.027 56.027 55.968 0.059 RESID 95 (N): CB 37.151 37.151 37.908 -0.757 RESID 96 (S): N 113.047 113.047 113.282 -0.235 RESID 96 (S): HA 4.628 4.628 4.539 0.089 RESID 96 (S): CA 60.183 60.183 59.273 0.910 RESID 96 (S): CB 63.901 63.901 63.950 -0.049 RESID 96 (S): H 8.064 8.064 7.843 0.221 RESID 97 (I): N 116.621 116.621 120.112 -3.491 RESID 97 (I): HA 4.642 4.642 4.219 0.423 RESID 97 (I): CA 62.778 62.778 62.921 -0.143 RESID 97 (I): CB 42.427 42.427 39.052 3.375 RESID 97 (I): H 7.705 7.705 7.133 0.572 RESID 98 (K): N 120.198 120.198 121.419 -1.221 RESID 98 (K): HA 4.257 4.257 4.375 -0.118 RESID 98 (K): CA 62.713 62.713 62.124 0.589 RESID 98 (K): CB 30.973 30.973 30.984 -0.011 RESID 98 (K): H 9.132 9.132 8.359 0.773 RESID 99 (P): HA 4.284 4.284 4.265 0.019 RESID 99 (P): CA 66.334 66.334 65.906 0.428 RESID 99 (P): CB 30.401 30.401 30.931 -0.530 RESID 100 (E): N 117.097 117.097 118.444 -1.347 RESID 100 (E): HA 4.152 4.152 4.065 0.087 RESID 100 (E): CA 58.819 58.819 59.169 -0.350 RESID 100 (E): CB 29.416 29.416 28.571 0.845 RESID 100 (E): H 7.447 7.447 7.961 -0.514 RESID 101 (I): N 118.326 118.326 120.135 -1.809 RESID 101 (I): HA 3.364 3.364 3.547 -0.183 RESID 101 (I): CA 63.361 63.361 64.894 -1.532 RESID 101 (I): CB 35.849 35.849 37.505 -1.656 RESID 101 (I): H 7.896 7.896 7.562 0.334 RESID 102 (I): N 118.368 118.368 120.217 -1.849 RESID 102 (I): HA 3.408 3.408 3.397 0.011 RESID 102 (I): CA 66.246 66.246 65.679 0.567 RESID 102 (I): CB 37.240 37.240 37.437 -0.197 RESID 102 (I): H 8.243 8.243 8.117 0.126 RESID 103 (D): N 122.381 122.381 120.359 2.022 RESID 103 (D): HA 4.378 4.378 4.232 0.146 RESID 103 (D): CA 57.982 57.982 57.823 0.159 RESID 103 (D): CB 41.534 41.534 40.922 0.612 RESID 103 (D): H 7.900 7.900 7.800 0.100 RESID 104 (L): N 119.007 119.007 119.480 -0.473 RESID 104 (L): HA 3.998 3.998 3.972 0.026 RESID 104 (L): CA 57.739 57.739 57.748 -0.010 RESID 104 (L): CB 42.142 42.142 41.748 0.393 RESID 104 (L): H 8.261 8.261 7.565 0.696 RESID 105 (L): N 120.443 120.443 118.179 2.264 RESID 105 (L): HA 3.987 3.987 4.083 -0.096 RESID 105 (L): CA 57.501 57.501 58.035 -0.534 RESID 105 (L): CB 42.087 42.087 41.063 1.024 RESID 105 (L): H 9.022 9.022 8.209 0.813 RESID 106 (T): N 114.821 114.821 115.106 -0.285 RESID 106 (T): HA 3.698 3.698 4.094 -0.396 RESID 106 (T): CA 67.610 67.610 66.502 1.108 RESID 106 (T): CB 68.325 68.325 68.653 -0.328 RESID 106 (T): H 8.273 8.273 7.504 0.769 RESID 107 (K): N 120.049 120.049 121.609 -1.560 RESID 107 (K): HA 3.907 3.907 4.084 -0.177 RESID 107 (K): CA 59.455 59.455 59.481 -0.026 RESID 107 (K): CB 32.362 32.362 31.762 0.600 RESID 107 (K): H 7.691 7.691 8.069 -0.378 RESID 108 (Q): N 118.375 118.375 118.751 -0.376 RESID 108 (Q): HA 4.018 4.018 4.086 -0.068 RESID 108 (Q): CA 57.983 57.983 58.978 -0.995 RESID 108 (Q): CB 27.655 27.655 28.597 -0.942 RESID 108 (Q): H 7.888 7.888 7.762 0.126 RESID 109 (L): N 118.066 118.066 117.895 0.171 RESID 109 (L): HA 4.182 4.182 4.327 -0.145 RESID 109 (L): CA 56.467 56.467 56.399 0.068 RESID 109 (L): CB 41.810 41.810 41.792 0.018 RESID 109 (L): H 8.269 8.269 7.592 0.677 RESID 110 (A): N 120.909 120.909 122.047 -1.138 RESID 110 (A): HA 4.032 4.032 4.137 -0.105 RESID 110 (A): CA 54.240 54.240 54.589 -0.349 RESID 110 (A): CB 18.667 18.667 18.601 0.066 RESID 110 (A): H 8.171 8.171 7.824 0.347 RESID 111 (Y): N 114.611 114.611 117.183 -2.572 RESID 111 (Y): HA 4.642 4.642 4.405 0.237 RESID 111 (Y): CA 57.927 57.927 59.406 -1.479 RESID 111 (Y): CB 38.472 38.472 38.594 -0.122 RESID 111 (Y): H 7.763 7.763 8.221 -0.458 RESID 112 (G): N 107.916 107.916 108.004 -0.088 RESID 112 (G): CA 46.208 46.208 45.184 1.024 RESID 112 (G): H 7.941 7.941 7.867 0.074 RESID 113 (E): N 119.571 119.571 118.333 1.238 RESID 113 (E): HA 4.390 4.390 4.666 -0.276 RESID 113 (E): CA 56.025 56.025 53.731 2.294 RESID 113 (E): CB 30.403 30.403 32.917 -2.514 RESID 113 (E): H 8.166 8.166 7.587 0.579 RESID 114 (D): N 121.457 121.457 119.433 2.024 RESID 114 (D): HA 4.625 4.625 4.633 -0.008 RESID 114 (D): CA 55.075 55.075 54.053 1.022 RESID 114 (D): CB 40.997 40.997 42.654 -1.657 RESID 114 (D): H 8.560 8.560 8.175 0.385 RESID 115 (V): N 120.645 120.645 120.880 -0.235 RESID 115 (V): HA 4.079 4.079 4.003 0.076 RESID 115 (V): CA 63.518 63.518 65.359 -1.841 RESID 115 (V): CB 31.833 31.833 32.232 -0.399 RESID 115 (V): H 8.659 8.659 7.919 0.740 RESID 116 (I): N 120.775 120.775 117.050 3.725 RESID 116 (I): HA 4.663 4.663 3.980 0.683 RESID 116 (I): CA 59.736 59.736 64.515 -4.779 RESID 116 (I): CB 39.798 39.798 38.265 1.533 RESID 116 (I): H 7.881 7.881 7.868 0.013 RESID 117 (S): N 121.192 121.192 111.438 9.754 RESID 117 (S): HA 4.641 4.641 4.635 0.006 RESID 117 (S): CA 57.846 57.846 60.180 -2.334 RESID 117 (S): CB 63.962 63.962 64.617 -0.655 RESID 117 (S): H 8.767 8.767 8.311 0.456 RESID 118 (K): N 124.317 124.317 119.778 4.539 RESID 118 (K): HA 4.356 4.356 4.527 -0.171 RESID 118 (K): CA 56.537 56.537 56.443 0.094 RESID 118 (K): CB 33.050 33.050 34.521 -1.471 RESID 118 (K): H 8.633 8.633 8.324 0.309 N HA C CA CB H RESID 11 (M): 0.910 -0.108 ----- 1.310 -2.377 -0.252 RESID 12 (N): -4.585 -0.019 ----- -0.315 0.381 -0.076 RESID 13 (S): -2.097 -0.094 ----- 0.893 -0.272 -0.306 RESID 14 (Q): -1.241 -0.014 ----- 0.390 0.409 0.085 RESID 15 (R): -3.235 -0.101 ----- -0.680 -0.593 -0.223 RESID 16 (L): 5.503 -0.477 ----- 1.817 -2.647 -0.031 RESID 17 (I): 3.893 -0.260 ----- 0.095 1.795 -0.266 RESID 18 (H): -1.104 0.153 ----- 0.136 -1.348 0.777 RESID 19 (I): 1.434 0.347 ----- -1.284 -0.229 -0.045 RESID 20 (K): -0.673 0.113 ----- -0.972 0.963 0.280 RESID 21 (T): -8.058 0.541 ----- -2.356 1.208 -0.266 RESID 22 (L): -3.768 0.085 ----- 0.269 1.147 0.653 RESID 23 (T): -2.195 -0.068 ----- 0.112 0.270 -0.467 RESID 24 (T): -1.953 0.263 ----- 1.111 0.223 0.629 RESID 25 (P): ----- 0.218 ----- 0.027 -0.411 ----- RESID 26 (N): -2.658 0.303 ----- -1.697 0.990 -0.567 RESID 27 (E): -0.031 0.138 ----- 0.439 -0.142 0.413 RESID 28 (N): -3.902 0.411 ----- -2.648 -0.257 0.467 RESID 29 (A): 3.440 0.757 ----- 0.776 0.382 0.815 RESID 30 (L): 3.840 0.201 ----- -0.934 0.597 0.467 RESID 31 (K): -2.230 -0.004 ----- 0.107 0.779 0.163 RESID 32 (F): 0.808 -0.351 ----- -0.148 -2.004 0.793 RESID 33 (L): -2.880 0.008 ----- 1.537 -0.336 0.154 RESID 34 (S): -5.395 0.072 ----- -1.125 0.574 0.343 RESID 35 (T): 0.891 -0.022 ----- 1.949 -0.756 0.193 RESID 36 (D): -5.074 0.676 ----- -0.692 1.355 -0.202 RESID 37 (G): -0.422 ----- ----- -0.007 ----- -0.251 RESID 38 (E): 0.681 -0.466 ----- 1.971 -4.019 -0.196 RESID 39 (M): -0.108 0.310 ----- -1.699 -0.321 -0.011 RESID 40 (L): -1.056 0.062 ----- 0.714 0.042 -0.106 RESID 41 (Q): -0.765 -0.205 ----- 0.113 2.863 0.853 RESID 42 (T): -6.206 -0.315 ----- 0.385 -0.121 -0.343 RESID 43 (R): -0.239 0.062 ----- -0.790 -1.065 0.201 RESID 44 (G): 9.177 ----- ----- -0.114 ----- 1.656 RESID 45 (S): 2.122 -0.239 ----- 2.074 -0.899 0.470 RESID 46 (K): 2.245 -0.248 ----- 0.675 -0.973 0.182 RESID 47 (S): 3.944 0.192 ----- -0.537 0.983 0.278 RESID 48 (I): -3.952 0.306 ----- -1.387 3.328 0.393 RESID 49 (V): -1.072 0.222 ----- -0.079 0.747 0.026 RESID 50 (I): -3.005 0.157 ----- 0.880 2.577 0.566 RESID 51 (K): -0.693 -0.128 ----- 0.168 -0.429 1.009 RESID 52 (N): -4.766 -1.124 ----- -0.047 -1.332 -0.563 RESID 53 (T): -7.574 0.074 ----- -3.458 -0.044 -1.097 RESID 54 (D): 2.775 0.173 ----- -0.426 -0.221 0.111 RESID 55 (E): 0.930 0.022 ----- 0.919 0.207 0.121 RESID 56 (N): -2.604 0.310 ----- 0.645 1.268 0.319 RESID 57 (L): -0.201 0.025 ----- 0.383 1.261 0.186 RESID 58 (I): 1.253 -0.160 ----- 1.982 0.761 1.179 RESID 59 (N): -1.995 0.014 ----- -0.319 -0.173 0.044 RESID 60 (H): -0.756 0.365 ----- -1.789 -0.724 0.092 RESID 61 (S): 2.549 0.175 ----- -0.807 -0.391 0.398 RESID 62 (K): 3.459 0.085 ----- -0.586 -0.954 0.867 RESID 63 (L): -0.769 0.134 ----- -0.295 0.186 1.134 RESID 64 (A): -1.211 -0.318 ----- -0.152 0.212 -0.619 RESID 65 (Q): -2.867 0.060 ----- 0.023 0.079 0.625 RESID 66 (Q): -2.727 0.011 ----- -0.066 1.020 0.197 RESID 67 (I): -0.115 -0.225 ----- 0.628 -0.913 0.114 RESID 68 (F): -2.826 0.047 ----- -0.743 -0.801 0.219 RESID 69 (L): -3.060 0.223 ----- -0.574 1.019 -0.091 RESID 70 (Q): -0.285 0.044 ----- -0.095 0.040 0.270 RESID 71 (C): -2.417 -0.006 ----- -0.490 -1.033 0.330 RESID 72 (P): ----- -0.203 ----- 0.164 -0.352 ----- RESID 73 (G): 0.841 ----- ----- 0.708 ----- 0.591 RESID 74 (V): -0.970 -0.014 ----- 1.345 0.222 0.481 RESID 75 (E): 2.929 0.041 ----- -0.293 0.228 0.257 RESID 76 (S): -0.485 -0.309 ----- -0.151 -1.376 0.110 RESID 77 (L): -3.667 0.516 ----- -0.172 1.330 0.123 RESID 78 (M): -1.771 0.368 ----- -0.228 1.448 0.610 RESID 79 (I): 0.113 -0.288 ----- 2.719 2.444 0.792 RESID 80 (G): 2.255 ----- ----- 0.760 ----- 0.088 RESID 81 (D): 0.022 0.382 ----- -1.462 -1.079 -0.269 RESID 82 (D): 4.258 0.231 ----- -3.095 -0.249 0.512 RESID 83 (F): -4.116 0.485 ----- -0.857 1.484 -0.405 RESID 84 (L): -1.374 0.115 ----- -0.923 2.055 0.479 RESID 85 (T): -0.100 0.731 ----- -0.815 0.789 0.734 RESID 86 (I): -2.083 0.381 ----- -2.153 1.840 0.249 RESID 87 (N): -2.906 0.015 ----- -0.424 -1.878 -0.276 RESID 88 (K): -1.202 0.308 ----- 0.144 1.863 1.133 RESID 89 (D): 2.030 -0.368 ----- 1.116 -0.062 0.298 RESID 90 (R): 0.125 0.048 ----- -0.256 0.136 -0.244 RESID 91 (M): -1.546 0.140 ----- -1.923 -2.328 0.911 RESID 92 (V): 1.699 0.029 ----- -0.298 0.771 0.120 RESID 93 (H): 0.183 0.028 ----- 1.438 -1.700 0.460 RESID 94 (W): ----- 0.597 ----- 0.601 0.478 ----- RESID 95 (N): ----- 0.298 ----- 0.059 -0.757 ----- RESID 96 (S): -0.235 0.089 ----- 0.910 -0.049 0.221 RESID 97 (I): -3.491 0.423 ----- -0.143 3.375 0.572 RESID 98 (K): -1.221 -0.118 ----- 0.589 -0.011 0.773 RESID 99 (P): ----- 0.019 ----- 0.428 -0.530 ----- RESID 100 (E): -1.347 0.087 ----- -0.350 0.845 -0.514 RESID 101 (I): -1.809 -0.183 ----- -1.532 -1.656 0.334 RESID 102 (I): -1.849 0.011 ----- 0.567 -0.197 0.126 RESID 103 (D): 2.022 0.146 ----- 0.159 0.612 0.100 RESID 104 (L): -0.473 0.026 ----- -0.010 0.393 0.696 RESID 105 (L): 2.264 -0.096 ----- -0.534 1.024 0.813 RESID 106 (T): -0.285 -0.396 ----- 1.108 -0.328 0.769 RESID 107 (K): -1.560 -0.177 ----- -0.026 0.600 -0.378 RESID 108 (Q): -0.376 -0.068 ----- -0.995 -0.942 0.126 RESID 109 (L): 0.171 -0.145 ----- 0.068 0.018 0.677 RESID 110 (A): -1.138 -0.105 ----- -0.349 0.066 0.347 RESID 111 (Y): -2.572 0.237 ----- -1.479 -0.122 -0.458 RESID 112 (G): -0.088 ----- ----- 1.024 ----- 0.074 RESID 113 (E): 1.238 -0.276 ----- 2.294 -2.514 0.579 RESID 114 (D): 2.024 -0.008 ----- 1.022 -1.657 0.385 RESID 115 (V): -0.235 0.076 ----- -1.841 -0.399 0.740 RESID 116 (I): 3.725 0.683 ----- -4.779 1.533 0.013 RESID 117 (S): 9.754 0.006 ----- -2.334 -0.655 0.456 RESID 118 (K): 4.539 -0.171 ----- 0.094 -1.471 0.309 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 103 Average Difference: 0.482 +/- 2.933 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 104 Average Difference: -0.056 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 108 Average Difference: 0.138 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 103 Average Difference: -0.050 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 103 Average Difference: -0.249 +/- 0.455 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.829 -0.149 RESID 11 (M): N 120.918 120.918 119.701 1.217 RESID 11 (M): HA 4.435 4.435 4.833 -0.398 RESID 11 (M): CA 55.736 55.736 54.205 1.531 RESID 11 (M): CB 32.501 32.501 34.938 -2.437 RESID 11 (M): H 8.289 8.289 8.476 -0.187 RESID 12 (N): N 120.356 120.356 120.573 -0.217 RESID 12 (N): HA 4.758 4.758 4.779 -0.021 RESID 12 (N): CA 53.488 53.488 53.187 0.301 RESID 12 (N): CB 38.576 38.576 38.189 0.387 RESID 12 (N): H 8.583 8.583 8.511 0.072 RESID 13 (S): N 116.582 116.582 119.823 -3.241 RESID 13 (S): HA 4.378 4.378 4.397 -0.019 RESID 13 (S): CA 58.842 58.842 58.658 0.184 RESID 13 (S): CB 63.403 63.403 63.164 0.239 RESID 13 (S): H 8.319 8.319 8.580 -0.261 RESID 14 (Q): N 121.369 121.369 124.165 -2.796 RESID 14 (Q): HA 4.318 4.318 4.447 -0.129 RESID 14 (Q): CA 56.099 56.099 55.001 1.099 RESID 14 (Q): CB 28.944 28.944 29.845 -0.901 RESID 14 (Q): H 8.365 8.365 8.178 0.187 RESID 15 (R): N 121.565 121.565 123.577 -2.012 RESID 15 (R): HA 4.314 4.314 4.355 -0.041 RESID 15 (R): CA 55.888 55.888 56.087 -0.199 RESID 15 (R): CB 30.427 30.427 28.865 1.562 RESID 15 (R): H 8.084 8.084 8.474 -0.390 RESID 16 (L): N 123.810 123.810 121.969 1.841 RESID 16 (L): HA 4.343 4.343 4.602 -0.259 RESID 16 (L): CA 54.640 54.640 53.657 0.982 RESID 16 (L): CB 42.062 42.062 44.860 -2.798 RESID 16 (L): H 8.254 8.254 7.898 0.356 RESID 17 (I): N 122.996 122.996 122.381 0.615 RESID 17 (I): HA 4.154 4.154 4.264 -0.110 RESID 17 (I): CA 60.214 60.214 61.411 -1.197 RESID 17 (I): CB 38.784 38.784 38.288 0.497 RESID 17 (I): H 8.006 8.006 8.213 -0.207 RESID 18 (H): N 126.123 126.123 126.340 -0.217 RESID 18 (H): HA 4.845 4.845 4.516 0.329 RESID 18 (H): CA 55.205 55.205 56.640 -1.435 RESID 18 (H): CB 30.197 30.197 29.704 0.493 RESID 18 (H): H 9.025 9.025 8.821 0.204 RESID 19 (I): N 124.783 124.783 124.612 0.171 RESID 19 (I): HA 4.990 4.990 4.514 0.476 RESID 19 (I): CA 57.508 57.508 58.803 -1.295 RESID 19 (I): CB 38.350 38.350 38.988 -0.638 RESID 19 (I): H 8.485 8.485 8.514 -0.029 RESID 20 (K): N 128.184 128.184 128.553 -0.369 RESID 20 (K): HA 4.759 4.759 4.681 0.078 RESID 20 (K): CA 54.129 54.129 54.500 -0.371 RESID 20 (K): CB 35.641 35.641 35.387 0.254 RESID 20 (K): H 9.253 9.253 8.780 0.473 RESID 21 (T): N 114.649 114.649 119.346 -4.697 RESID 21 (T): HA 4.930 4.930 4.550 0.380 RESID 21 (T): CA 60.191 60.191 61.071 -0.880 RESID 21 (T): CB 69.966 69.966 69.455 0.511 RESID 21 (T): H 8.232 8.232 8.261 -0.029 RESID 22 (L): N 125.973 125.973 128.363 -2.390 RESID 22 (L): HA 4.679 4.679 4.506 0.173 RESID 22 (L): CA 53.753 53.753 53.981 -0.228 RESID 22 (L): CB 45.134 45.134 42.989 2.145 RESID 22 (L): H 9.156 9.156 8.476 0.680 RESID 23 (T): N 112.582 112.582 114.598 -2.016 RESID 23 (T): HA 4.281 4.281 4.286 -0.005 RESID 23 (T): CA 61.474 61.474 62.008 -0.534 RESID 23 (T): CB 69.759 69.759 69.360 0.399 RESID 23 (T): H 7.912 7.912 8.400 -0.488 RESID 24 (T): N 112.952 112.952 114.226 -1.274 RESID 24 (T): HA 5.040 5.040 4.760 0.280 RESID 24 (T): CA 60.000 60.000 59.078 0.922 RESID 24 (T): CB 69.872 69.872 69.457 0.415 RESID 24 (T): H 8.793 8.793 8.295 0.498 RESID 25 (P): HA 4.445 4.445 4.585 -0.140 RESID 25 (P): CA 64.322 64.322 63.034 1.288 RESID 25 (P): CB 31.580 31.580 30.435 1.145 RESID 26 (N): N 115.534 115.534 118.355 -2.821 RESID 26 (N): HA 4.935 4.935 4.824 0.111 RESID 26 (N): CA 51.037 51.037 52.139 -1.102 RESID 26 (N): CB 39.722 39.722 41.307 -1.585 RESID 26 (N): H 7.774 7.774 7.648 0.126 RESID 27 (E): N 127.099 127.099 123.282 3.817 RESID 27 (E): HA 4.410 4.410 4.263 0.147 RESID 27 (E): CA 58.958 58.958 58.537 0.421 RESID 27 (E): CB 29.105 29.105 30.050 -0.945 RESID 27 (E): H 9.428 9.428 8.843 0.585 RESID 28 (N): N 115.176 115.176 119.259 -4.083 RESID 28 (N): HA 4.986 4.986 4.573 0.413 RESID 28 (N): CA 53.784 53.784 56.251 -2.467 RESID 28 (N): CB 38.545 38.545 38.986 -0.441 RESID 28 (N): H 8.591 8.591 8.483 0.108 RESID 29 (A): N 123.317 123.317 121.320 1.997 RESID 29 (A): HA 6.376 6.376 5.346 1.030 RESID 29 (A): CA 51.310 51.310 51.244 0.066 RESID 29 (A): CB 22.158 22.158 20.409 1.749 RESID 29 (A): H 8.210 8.210 7.774 0.436 RESID 30 (L): N 124.426 124.426 124.746 -0.320 RESID 30 (L): HA 4.508 4.508 4.571 -0.063 RESID 30 (L): CA 53.660 53.660 54.132 -0.472 RESID 30 (L): CB 46.551 46.551 46.429 0.122 RESID 30 (L): H 8.550 8.550 8.469 0.081 RESID 31 (K): N 123.555 123.555 127.180 -3.625 RESID 31 (K): HA 5.139 5.139 5.022 0.117 RESID 31 (K): CA 55.083 55.083 55.172 -0.089 RESID 31 (K): CB 35.171 35.171 33.537 1.634 RESID 31 (K): H 8.169 8.169 7.884 0.285 RESID 32 (F): N 124.529 124.529 125.341 -0.812 RESID 32 (F): HA 4.975 4.975 4.842 0.133 RESID 32 (F): CA 56.474 56.474 56.871 -0.397 RESID 32 (F): CB 40.077 40.077 40.157 -0.080 RESID 32 (F): H 9.634 9.634 9.109 0.525 RESID 33 (L): N 122.712 122.712 125.556 -2.844 RESID 33 (L): HA 5.064 5.064 4.853 0.211 RESID 33 (L): CA 54.387 54.387 53.591 0.796 RESID 33 (L): CB 45.826 45.826 45.332 0.494 RESID 33 (L): H 9.174 9.174 8.999 0.175 RESID 34 (S): N 117.120 117.120 122.618 -5.498 RESID 34 (S): HA 5.116 5.116 4.685 0.431 RESID 34 (S): CA 56.626 56.626 58.730 -2.104 RESID 34 (S): CB 64.053 64.053 63.358 0.695 RESID 34 (S): H 8.979 8.979 8.240 0.739 RESID 35 (T): N 117.097 117.097 118.882 -1.785 RESID 35 (T): HA 4.460 4.460 4.642 -0.182 RESID 35 (T): CA 62.944 62.944 63.203 -0.259 RESID 35 (T): CB 69.779 69.779 70.054 -0.275 RESID 35 (T): H 8.646 8.646 8.327 0.319 RESID 36 (D): N 120.039 120.039 122.971 -2.932 RESID 36 (D): HA 4.855 4.855 4.821 0.034 RESID 36 (D): CA 54.741 54.741 54.946 -0.205 RESID 36 (D): CB 41.519 41.519 42.347 -0.828 RESID 36 (D): H 8.711 8.711 7.847 0.864 RESID 37 (G): N 107.015 107.015 108.834 -1.819 RESID 37 (G): CA 45.629 45.629 44.489 1.140 RESID 37 (G): H 8.020 8.020 7.815 0.205 RESID 38 (E): N 120.021 120.021 118.276 1.745 RESID 38 (E): HA 4.278 4.278 4.534 -0.256 RESID 38 (E): CA 57.143 57.143 55.692 1.451 RESID 38 (E): CB 29.317 29.317 31.799 -2.482 RESID 38 (E): H 8.101 8.101 8.303 -0.202 RESID 39 (M): N 121.372 121.372 119.069 2.303 RESID 39 (M): HA 4.799 4.799 4.554 0.245 RESID 39 (M): CA 54.229 54.229 55.358 -1.129 RESID 39 (M): CB 33.392 33.392 33.991 -0.599 RESID 39 (M): H 8.571 8.571 8.320 0.251 RESID 40 (L): N 121.913 121.913 122.832 -0.919 RESID 40 (L): HA 4.259 4.259 4.323 -0.064 RESID 40 (L): CA 57.144 57.144 56.494 0.650 RESID 40 (L): CB 42.426 42.426 42.308 0.118 RESID 40 (L): H 8.572 8.572 8.325 0.247 RESID 41 (Q): N 114.647 114.647 115.270 -0.623 RESID 41 (Q): HA 4.668 4.668 4.503 0.165 RESID 41 (Q): CA 54.397 54.397 54.162 0.235 RESID 41 (Q): CB 35.290 35.290 31.821 3.469 RESID 41 (Q): H 8.420 8.420 7.474 0.946 RESID 42 (T): N 111.706 111.706 117.685 -5.979 RESID 42 (T): HA 4.038 4.038 4.152 -0.114 RESID 42 (T): CA 63.082 63.082 63.076 0.006 RESID 42 (T): CB 69.264 69.264 69.150 0.114 RESID 42 (T): H 8.205 8.205 8.325 -0.120 RESID 43 (R): N 126.367 126.367 127.800 -1.433 RESID 43 (R): HA 4.149 4.149 4.014 0.135 RESID 43 (R): CA 57.433 57.433 57.391 0.042 RESID 43 (R): CB 28.927 28.927 30.290 -1.363 RESID 43 (R): H 8.885 8.885 8.665 0.220 RESID 44 (G): N 116.299 116.299 115.008 1.291 RESID 44 (G): CA 44.876 44.876 45.386 -0.510 RESID 44 (G): H 9.999 9.999 8.754 1.245 RESID 45 (S): N 117.374 117.374 114.619 2.755 RESID 45 (S): HA 4.316 4.316 4.513 -0.197 RESID 45 (S): CA 59.967 59.967 57.523 2.444 RESID 45 (S): CB 63.866 63.866 64.597 -0.731 RESID 45 (S): H 8.034 8.034 7.714 0.320 RESID 46 (K): N 124.024 124.024 121.134 2.890 RESID 46 (K): HA 4.257 4.257 4.385 -0.128 RESID 46 (K): CA 56.302 56.302 55.885 0.417 RESID 46 (K): CB 32.677 32.677 33.151 -0.474 RESID 46 (K): H 8.560 8.560 8.332 0.228 RESID 47 (S): N 119.851 119.851 119.756 0.095 RESID 47 (S): HA 4.824 4.824 4.470 0.354 RESID 47 (S): CA 57.920 57.920 58.522 -0.602 RESID 47 (S): CB 63.770 63.770 63.429 0.341 RESID 47 (S): H 8.663 8.663 8.466 0.197 RESID 48 (I): N 124.054 124.054 127.949 -3.895 RESID 48 (I): HA 4.357 4.357 4.085 0.272 RESID 48 (I): CA 60.112 60.112 61.291 -1.179 RESID 48 (I): CB 41.097 41.097 37.956 3.141 RESID 48 (I): H 8.619 8.619 8.281 0.338 RESID 49 (V): N 128.260 128.260 128.953 -0.693 RESID 49 (V): HA 4.732 4.732 4.515 0.217 RESID 49 (V): CA 62.012 62.012 62.299 -0.287 RESID 49 (V): CB 32.611 32.611 32.130 0.481 RESID 49 (V): H 8.498 8.498 8.502 -0.004 RESID 50 (I): N 127.715 127.715 130.509 -2.794 RESID 50 (I): HA 4.503 4.503 4.346 0.157 RESID 50 (I): CA 61.490 61.490 60.261 1.229 RESID 50 (I): CB 40.463 40.463 38.451 2.012 RESID 50 (I): H 9.236 9.236 8.493 0.743 RESID 51 (K): N 127.422 127.422 128.244 -0.822 RESID 51 (K): HA 4.660 4.660 4.537 0.123 RESID 51 (K): CA 55.550 55.550 56.154 -0.604 RESID 51 (K): CB 33.943 33.943 33.467 0.476 RESID 51 (K): H 9.673 9.673 8.230 1.443 RESID 52 (N): N 117.981 117.981 118.163 -0.182 RESID 52 (N): HA 2.748 2.748 4.014 -1.266 RESID 52 (N): CA 55.167 55.167 55.120 0.048 RESID 52 (N): CB 36.383 36.383 38.212 -1.829 RESID 52 (N): H 8.119 8.119 8.687 -0.568 RESID 53 (T): N 105.425 105.425 109.893 -4.468 RESID 53 (T): HA 4.218 4.218 4.225 -0.007 RESID 53 (T): CA 60.619 60.619 63.796 -3.177 RESID 53 (T): CB 69.221 69.221 68.648 0.573 RESID 53 (T): H 6.908 6.908 8.172 -1.264 RESID 54 (D): N 125.547 125.547 123.568 1.979 RESID 54 (D): HA 4.966 4.966 4.732 0.234 RESID 54 (D): CA 53.513 53.513 54.548 -1.035 RESID 54 (D): CB 39.956 39.956 39.471 0.485 RESID 54 (D): H 7.811 7.811 8.069 -0.258 RESID 55 (E): N 123.946 123.946 122.524 1.422 RESID 55 (E): HA 3.823 3.823 3.836 -0.013 RESID 55 (E): CA 60.124 60.124 59.679 0.445 RESID 55 (E): CB 29.932 29.932 29.599 0.333 RESID 55 (E): H 7.919 7.919 7.738 0.181 RESID 56 (N): N 115.295 115.295 117.222 -1.927 RESID 56 (N): HA 4.554 4.554 4.508 0.046 RESID 56 (N): CA 56.108 56.108 56.049 0.059 RESID 56 (N): CB 38.267 38.267 38.393 -0.126 RESID 56 (N): H 8.728 8.728 8.621 0.107 RESID 57 (L): N 120.223 120.223 119.243 0.980 RESID 57 (L): HA 4.235 4.235 4.149 0.086 RESID 57 (L): CA 57.589 57.589 56.957 0.632 RESID 57 (L): CB 42.912 42.912 42.044 0.868 RESID 57 (L): H 7.621 7.621 7.491 0.130 RESID 58 (I): N 120.489 120.489 121.299 -0.810 RESID 58 (I): HA 3.536 3.536 3.736 -0.200 RESID 58 (I): CA 66.339 66.339 65.436 0.903 RESID 58 (I): CB 38.393 38.393 37.759 0.634 RESID 58 (I): H 8.461 8.461 8.218 0.243 RESID 59 (N): N 114.873 114.873 117.074 -2.201 RESID 59 (N): HA 4.478 4.478 4.447 0.031 RESID 59 (N): CA 54.955 54.955 56.130 -1.175 RESID 59 (N): CB 38.035 38.035 38.553 -0.518 RESID 59 (N): H 7.958 7.958 8.232 -0.274 RESID 60 (H): N 115.059 115.059 116.920 -1.861 RESID 60 (H): HA 4.768 4.768 4.521 0.247 RESID 60 (H): CA 56.337 56.337 57.997 -1.660 RESID 60 (H): CB 29.816 29.816 30.943 -1.127 RESID 60 (H): H 7.633 7.633 7.597 0.036 RESID 61 (S): N 115.447 115.447 113.497 1.950 RESID 61 (S): HA 5.135 5.135 5.088 0.047 RESID 61 (S): CA 56.072 56.072 55.989 0.083 RESID 61 (S): CB 63.806 63.806 64.899 -1.093 RESID 61 (S): H 7.849 7.849 7.601 0.248 RESID 62 (K): N 132.090 132.090 127.786 4.304 RESID 62 (K): HA 4.044 4.044 4.005 0.040 RESID 62 (K): CA 59.545 59.545 59.175 0.370 RESID 62 (K): CB 31.539 31.539 32.249 -0.710 RESID 62 (K): H 9.021 9.021 8.250 0.771 RESID 63 (L): N 118.793 118.793 118.977 -0.184 RESID 63 (L): HA 4.126 4.126 4.053 0.073 RESID 63 (L): CA 57.650 57.650 57.947 -0.296 RESID 63 (L): CB 41.779 41.779 41.553 0.226 RESID 63 (L): H 8.567 8.567 7.949 0.618 RESID 64 (A): N 118.752 118.752 120.511 -1.759 RESID 64 (A): HA 3.620 3.620 3.846 -0.226 RESID 64 (A): CA 55.057 55.057 55.227 -0.170 RESID 64 (A): CB 18.585 18.585 18.347 0.238 RESID 64 (A): H 7.645 7.645 7.592 0.053 RESID 65 (Q): N 115.176 115.176 117.724 -2.548 RESID 65 (Q): HA 3.946 3.946 3.939 0.007 RESID 65 (Q): CA 59.257 59.257 59.237 0.020 RESID 65 (Q): CB 28.600 28.600 28.484 0.116 RESID 65 (Q): H 8.539 8.539 7.797 0.742 RESID 66 (Q): N 115.801 115.801 118.443 -2.642 RESID 66 (Q): HA 4.066 4.066 4.107 -0.041 RESID 66 (Q): CA 58.560 58.560 58.421 0.139 RESID 66 (Q): CB 29.497 29.497 28.352 1.145 RESID 66 (Q): H 8.125 8.125 7.594 0.531 RESID 67 (I): N 119.874 119.874 120.398 -0.524 RESID 67 (I): HA 3.337 3.337 3.609 -0.272 RESID 67 (I): CA 66.043 66.043 65.332 0.711 RESID 67 (I): CB 36.918 36.918 37.742 -0.824 RESID 67 (I): H 8.281 8.281 7.779 0.502 RESID 68 (F): N 114.873 114.873 117.918 -3.045 RESID 68 (F): HA 4.495 4.495 4.449 0.046 RESID 68 (F): CA 60.691 60.691 61.419 -0.728 RESID 68 (F): CB 37.648 37.648 38.429 -0.781 RESID 68 (F): H 8.255 8.255 8.118 0.137 RESID 69 (L): N 117.763 117.763 120.141 -2.378 RESID 69 (L): HA 4.295 4.295 4.108 0.187 RESID 69 (L): CA 57.336 57.336 57.698 -0.362 RESID 69 (L): CB 43.128 43.128 41.853 1.275 RESID 69 (L): H 7.747 7.747 7.771 -0.024 RESID 70 (Q): N 115.040 115.040 117.061 -2.021 RESID 70 (Q): HA 4.312 4.312 4.188 0.124 RESID 70 (Q): CA 57.230 57.230 57.953 -0.723 RESID 70 (Q): CB 30.022 30.022 29.672 0.350 RESID 70 (Q): H 8.308 8.308 8.163 0.145 RESID 71 (C): N 115.881 115.881 118.205 -2.324 RESID 71 (C): HA 4.958 4.958 4.939 0.019 RESID 71 (C): CA 55.401 55.401 55.254 0.147 RESID 71 (C): CB 28.735 28.735 28.400 0.335 RESID 71 (C): H 8.242 8.242 7.866 0.376 RESID 72 (P): HA 4.563 4.563 4.700 -0.137 RESID 72 (P): CA 64.009 64.009 63.898 0.111 RESID 72 (P): CB 31.411 31.411 32.159 -0.748 RESID 73 (G): N 106.975 106.975 107.176 -0.201 RESID 73 (G): CA 45.278 45.278 44.548 0.730 RESID 73 (G): H 8.657 8.657 8.296 0.361 RESID 74 (V): N 119.448 119.448 121.323 -1.875 RESID 74 (V): HA 3.980 3.980 3.821 0.159 RESID 74 (V): CA 63.801 63.801 63.467 0.334 RESID 74 (V): CB 31.500 31.500 30.630 0.870 RESID 74 (V): H 7.747 7.747 7.306 0.441 RESID 75 (E): N 129.063 129.063 126.929 2.134 RESID 75 (E): HA 4.467 4.467 4.317 0.150 RESID 75 (E): CA 58.030 58.030 58.666 -0.636 RESID 75 (E): CB 31.612 31.612 31.130 0.482 RESID 75 (E): H 8.994 8.994 8.717 0.277 RESID 76 (S): N 110.068 110.068 110.128 -0.060 RESID 76 (S): HA 5.283 5.283 5.336 -0.053 RESID 76 (S): CA 57.395 57.395 57.548 -0.153 RESID 76 (S): CB 65.281 65.281 66.643 -1.362 RESID 76 (S): H 8.306 8.306 8.174 0.132 RESID 77 (L): N 117.334 117.334 119.101 -1.767 RESID 77 (L): HA 5.401 5.401 5.088 0.313 RESID 77 (L): CA 53.581 53.581 53.772 -0.190 RESID 77 (L): CB 46.173 46.173 46.594 -0.421 RESID 77 (L): H 9.250 9.250 8.842 0.408 RESID 78 (M): N 121.119 121.119 121.818 -0.699 RESID 78 (M): HA 5.367 5.367 5.014 0.353 RESID 78 (M): CA 53.966 53.966 54.312 -0.346 RESID 78 (M): CB 36.374 36.374 35.502 0.872 RESID 78 (M): H 9.333 9.333 8.924 0.409 RESID 79 (I): N 127.512 127.512 127.207 0.305 RESID 79 (I): HA 3.992 3.992 4.173 -0.181 RESID 79 (I): CA 61.626 61.626 59.762 1.864 RESID 79 (I): CB 38.387 38.387 35.854 2.533 RESID 79 (I): H 9.396 9.396 8.754 0.642 RESID 80 (G): N 117.437 117.437 114.833 2.604 RESID 80 (G): CA 43.610 43.610 45.396 -1.786 RESID 80 (G): H 7.916 7.916 7.802 0.114 RESID 81 (D): N 118.860 118.860 116.652 2.208 RESID 81 (D): HA 4.673 4.673 4.623 0.050 RESID 81 (D): CA 55.034 55.034 55.734 -0.700 RESID 81 (D): CB 39.674 39.674 40.997 -1.323 RESID 81 (D): H 7.983 7.983 8.104 -0.121 RESID 82 (D): N 118.682 118.682 118.941 -0.259 RESID 82 (D): HA 4.819 4.819 4.531 0.288 RESID 82 (D): CA 52.138 52.138 55.793 -3.655 RESID 82 (D): CB 40.994 40.994 41.222 -0.228 RESID 82 (D): H 9.164 9.164 8.635 0.529 RESID 83 (F): N 110.898 110.898 115.142 -4.244 RESID 83 (F): HA 5.850 5.850 5.260 0.590 RESID 83 (F): CA 54.965 54.965 55.125 -0.160 RESID 83 (F): CB 42.746 42.746 41.478 1.268 RESID 83 (F): H 6.887 6.887 7.400 -0.513 RESID 84 (L): N 121.119 121.119 120.112 1.007 RESID 84 (L): HA 5.233 5.233 4.963 0.270 RESID 84 (L): CA 52.966 52.966 53.488 -0.522 RESID 84 (L): CB 47.408 47.408 46.519 0.889 RESID 84 (L): H 9.118 9.118 8.849 0.269 RESID 85 (T): N 125.430 125.430 121.692 3.738 RESID 85 (T): HA 5.639 5.639 5.198 0.441 RESID 85 (T): CA 61.743 61.743 61.663 0.080 RESID 85 (T): CB 69.835 69.835 71.216 -1.381 RESID 85 (T): H 9.780 9.780 8.656 1.124 RESID 86 (I): N 126.778 126.778 126.428 0.350 RESID 86 (I): HA 4.711 4.711 4.395 0.316 RESID 86 (I): CA 57.705 57.705 58.957 -1.252 RESID 86 (I): CB 39.344 39.344 38.724 0.620 RESID 86 (I): H 9.151 9.151 8.949 0.202 RESID 87 (N): N 124.785 124.785 127.399 -2.614 RESID 87 (N): HA 6.026 6.026 5.578 0.448 RESID 87 (N): CA 52.032 52.032 51.662 0.370 RESID 87 (N): CB 39.679 39.679 39.922 -0.243 RESID 87 (N): H 8.680 8.680 8.859 -0.179 RESID 88 (K): N 122.617 122.617 124.419 -1.802 RESID 88 (K): HA 5.239 5.239 4.597 0.642 RESID 88 (K): CA 53.514 53.514 53.580 -0.066 RESID 88 (K): CB 36.255 36.255 34.565 1.690 RESID 88 (K): H 9.361 9.361 8.292 1.069 RESID 89 (D): N 121.211 121.211 120.073 1.138 RESID 89 (D): HA 4.461 4.461 4.820 -0.359 RESID 89 (D): CA 53.895 53.895 53.975 -0.080 RESID 89 (D): CB 42.744 42.744 42.961 -0.216 RESID 89 (D): H 8.454 8.454 8.060 0.394 RESID 90 (R): N 124.551 124.551 125.151 -0.600 RESID 90 (R): HA 4.074 4.074 3.943 0.131 RESID 90 (R): CA 58.109 58.109 58.317 -0.208 RESID 90 (R): CB 29.895 29.895 29.762 0.133 RESID 90 (R): H 8.475 8.475 8.487 -0.012 RESID 91 (M): N 115.821 115.821 116.486 -0.665 RESID 91 (M): HA 4.424 4.424 4.229 0.195 RESID 91 (M): CA 55.206 55.206 55.433 -0.227 RESID 91 (M): CB 31.307 31.307 32.404 -1.097 RESID 91 (M): H 8.725 8.725 7.833 0.892 RESID 92 (V): N 119.922 119.922 118.971 0.951 RESID 92 (V): HA 4.106 4.106 3.935 0.171 RESID 92 (V): CA 61.058 61.058 61.000 0.058 RESID 92 (V): CB 33.144 33.144 32.282 0.862 RESID 92 (V): H 7.348 7.348 7.173 0.175 RESID 93 (H): N 125.619 125.619 120.983 4.636 RESID 93 (H): HA 4.596 4.596 4.746 -0.150 RESID 93 (H): CA 55.394 55.394 54.800 0.594 RESID 93 (H): CB 31.658 31.658 32.279 -0.621 RESID 93 (H): H 8.851 8.851 8.115 0.736 RESID 94 (W): HA 5.000 5.000 4.410 0.590 RESID 94 (W): CA 60.000 60.000 60.359 -0.360 RESID 94 (W): CB 30.000 30.000 29.179 0.821 RESID 95 (N): HA 4.697 4.697 4.483 0.214 RESID 95 (N): CA 56.027 56.027 56.087 -0.060 RESID 95 (N): CB 37.151 37.151 38.082 -0.931 RESID 96 (S): N 113.047 113.047 111.643 1.404 RESID 96 (S): HA 4.628 4.628 4.563 0.065 RESID 96 (S): CA 60.183 60.183 58.535 1.648 RESID 96 (S): CB 63.901 63.901 64.332 -0.431 RESID 96 (S): H 8.064 8.064 7.755 0.309 RESID 97 (I): N 116.621 116.621 121.973 -5.352 RESID 97 (I): HA 4.642 4.642 4.362 0.280 RESID 97 (I): CA 62.778 62.778 62.660 0.118 RESID 97 (I): CB 42.427 42.427 39.435 2.992 RESID 97 (I): H 7.705 7.705 7.641 0.064 RESID 98 (K): N 120.198 120.198 121.612 -1.414 RESID 98 (K): HA 4.257 4.257 4.543 -0.286 RESID 98 (K): CA 62.713 62.713 62.358 0.355 RESID 98 (K): CB 30.973 30.973 31.052 -0.079 RESID 98 (K): H 9.132 9.132 8.447 0.685 RESID 99 (P): HA 4.284 4.284 4.336 -0.052 RESID 99 (P): CA 66.334 66.334 65.917 0.417 RESID 99 (P): CB 30.401 30.401 31.015 -0.614 RESID 100 (E): N 117.097 117.097 119.213 -2.116 RESID 100 (E): HA 4.152 4.152 4.131 0.021 RESID 100 (E): CA 58.819 58.819 59.190 -0.371 RESID 100 (E): CB 29.416 29.416 28.813 0.603 RESID 100 (E): H 7.447 7.447 7.811 -0.364 RESID 101 (I): N 118.326 118.326 120.320 -1.994 RESID 101 (I): HA 3.364 3.364 3.611 -0.247 RESID 101 (I): CA 63.361 63.361 65.115 -1.754 RESID 101 (I): CB 35.849 35.849 37.435 -1.586 RESID 101 (I): H 7.896 7.896 7.619 0.277 RESID 102 (I): N 118.368 118.368 120.879 -2.511 RESID 102 (I): HA 3.408 3.408 3.628 -0.220 RESID 102 (I): CA 66.246 66.246 66.114 0.132 RESID 102 (I): CB 37.240 37.240 37.736 -0.496 RESID 102 (I): H 8.243 8.243 8.266 -0.023 RESID 103 (D): N 122.381 122.381 119.575 2.806 RESID 103 (D): HA 4.378 4.378 4.389 -0.011 RESID 103 (D): CA 57.982 57.982 57.318 0.664 RESID 103 (D): CB 41.534 41.534 40.958 0.576 RESID 103 (D): H 7.900 7.900 7.784 0.116 RESID 104 (L): N 119.007 119.007 120.460 -1.453 RESID 104 (L): HA 3.998 3.998 3.984 0.014 RESID 104 (L): CA 57.739 57.739 57.862 -0.123 RESID 104 (L): CB 42.142 42.142 41.923 0.218 RESID 104 (L): H 8.261 8.261 7.872 0.389 RESID 105 (L): N 120.443 120.443 117.379 3.064 RESID 105 (L): HA 3.987 3.987 4.110 -0.123 RESID 105 (L): CA 57.501 57.501 58.055 -0.554 RESID 105 (L): CB 42.087 42.087 41.130 0.957 RESID 105 (L): H 9.022 9.022 8.089 0.933 RESID 106 (T): N 114.821 114.821 114.933 -0.112 RESID 106 (T): HA 3.698 3.698 4.078 -0.380 RESID 106 (T): CA 67.610 67.610 65.843 1.767 RESID 106 (T): CB 68.325 68.325 68.540 -0.215 RESID 106 (T): H 8.273 8.273 7.320 0.953 RESID 107 (K): N 120.049 120.049 121.732 -1.683 RESID 107 (K): HA 3.907 3.907 3.724 0.183 RESID 107 (K): CA 59.455 59.455 59.077 0.378 RESID 107 (K): CB 32.362 32.362 31.368 0.994 RESID 107 (K): H 7.691 7.691 8.166 -0.475 RESID 108 (Q): N 118.375 118.375 118.724 -0.349 RESID 108 (Q): HA 4.018 4.018 4.328 -0.310 RESID 108 (Q): CA 57.983 57.983 59.188 -1.205 RESID 108 (Q): CB 27.655 27.655 28.583 -0.928 RESID 108 (Q): H 7.888 7.888 7.745 0.143 RESID 109 (L): N 118.066 118.066 118.260 -0.194 RESID 109 (L): HA 4.182 4.182 4.264 -0.082 RESID 109 (L): CA 56.467 56.467 56.853 -0.386 RESID 109 (L): CB 41.810 41.810 41.820 -0.010 RESID 109 (L): H 8.269 8.269 7.673 0.596 RESID 110 (A): N 120.909 120.909 121.053 -0.144 RESID 110 (A): HA 4.032 4.032 4.072 -0.040 RESID 110 (A): CA 54.240 54.240 54.478 -0.238 RESID 110 (A): CB 18.667 18.667 18.258 0.409 RESID 110 (A): H 8.171 8.171 7.511 0.660 RESID 111 (Y): N 114.611 114.611 117.205 -2.594 RESID 111 (Y): HA 4.642 4.642 4.393 0.249 RESID 111 (Y): CA 57.927 57.927 59.290 -1.363 RESID 111 (Y): CB 38.472 38.472 38.570 -0.098 RESID 111 (Y): H 7.763 7.763 7.981 -0.218 RESID 112 (G): N 107.916 107.916 106.650 1.266 RESID 112 (G): CA 46.208 46.208 44.844 1.364 RESID 112 (G): H 7.941 7.941 7.678 0.263 RESID 113 (E): N 119.571 119.571 120.044 -0.473 RESID 113 (E): HA 4.390 4.390 4.718 -0.328 RESID 113 (E): CA 56.025 56.025 54.645 1.380 RESID 113 (E): CB 30.403 30.403 32.747 -2.344 RESID 113 (E): H 8.166 8.166 8.182 -0.016 RESID 114 (D): N 121.457 121.457 118.426 3.031 RESID 114 (D): HA 4.625 4.625 4.760 -0.135 RESID 114 (D): CA 55.075 55.075 52.567 2.508 RESID 114 (D): CB 40.997 40.997 42.555 -1.558 RESID 114 (D): H 8.560 8.560 8.417 0.143 RESID 115 (V): N 120.645 120.645 117.746 2.899 RESID 115 (V): HA 4.079 4.079 4.240 -0.161 RESID 115 (V): CA 63.518 63.518 63.827 -0.308 RESID 115 (V): CB 31.833 31.833 32.653 -0.820 RESID 115 (V): H 8.659 8.659 8.413 0.246 RESID 116 (I): N 120.775 120.775 119.740 1.035 RESID 116 (I): HA 4.663 4.663 4.060 0.603 RESID 116 (I): CA 59.736 59.736 61.836 -2.100 RESID 116 (I): CB 39.798 39.798 36.146 3.652 RESID 116 (I): H 7.881 7.881 7.986 -0.105 RESID 117 (S): N 121.192 121.192 122.324 -1.132 RESID 117 (S): HA 4.641 4.641 4.522 0.119 RESID 117 (S): CA 57.846 57.846 56.327 1.519 RESID 117 (S): CB 63.962 63.962 65.502 -1.540 RESID 117 (S): H 8.767 8.767 8.406 0.361 RESID 118 (K): N 124.317 124.317 115.201 9.116 RESID 118 (K): HA 4.356 4.356 3.956 0.400 RESID 118 (K): CA 56.537 56.537 57.168 -0.631 RESID 118 (K): CB 33.050 33.050 30.651 2.399 RESID 118 (K): H 8.633 8.633 8.478 0.155 N HA C CA CB H RESID 11 (M): 1.217 -0.398 ----- 1.531 -2.437 -0.187 RESID 12 (N): -0.217 -0.021 ----- 0.301 0.387 0.072 RESID 13 (S): -3.241 -0.019 ----- 0.184 0.239 -0.261 RESID 14 (Q): -2.796 -0.129 ----- 1.099 -0.901 0.187 RESID 15 (R): -2.012 -0.041 ----- -0.199 1.562 -0.390 RESID 16 (L): 1.841 -0.259 ----- 0.982 -2.798 0.356 RESID 17 (I): 0.615 -0.110 ----- -1.197 0.497 -0.207 RESID 18 (H): -0.217 0.329 ----- -1.435 0.493 0.204 RESID 19 (I): 0.171 0.476 ----- -1.295 -0.638 -0.029 RESID 20 (K): -0.369 0.078 ----- -0.371 0.254 0.473 RESID 21 (T): -4.697 0.380 ----- -0.880 0.511 -0.029 RESID 22 (L): -2.390 0.173 ----- -0.228 2.145 0.680 RESID 23 (T): -2.016 -0.005 ----- -0.534 0.399 -0.488 RESID 24 (T): -1.274 0.280 ----- 0.922 0.415 0.498 RESID 25 (P): ----- -0.140 ----- 1.288 1.145 ----- RESID 26 (N): -2.821 0.111 ----- -1.102 -1.585 0.126 RESID 27 (E): 3.817 0.147 ----- 0.421 -0.945 0.585 RESID 28 (N): -4.083 0.413 ----- -2.467 -0.441 0.108 RESID 29 (A): 1.997 1.030 ----- 0.066 1.749 0.436 RESID 30 (L): -0.320 -0.063 ----- -0.472 0.122 0.081 RESID 31 (K): -3.625 0.117 ----- -0.089 1.634 0.285 RESID 32 (F): -0.812 0.133 ----- -0.397 -0.080 0.525 RESID 33 (L): -2.844 0.211 ----- 0.796 0.494 0.175 RESID 34 (S): -5.498 0.431 ----- -2.104 0.695 0.739 RESID 35 (T): -1.785 -0.182 ----- -0.259 -0.275 0.319 RESID 36 (D): -2.932 0.034 ----- -0.205 -0.828 0.864 RESID 37 (G): -1.819 ----- ----- 1.140 ----- 0.205 RESID 38 (E): 1.745 -0.256 ----- 1.451 -2.482 -0.202 RESID 39 (M): 2.303 0.245 ----- -1.129 -0.599 0.251 RESID 40 (L): -0.919 -0.064 ----- 0.650 0.118 0.247 RESID 41 (Q): -0.623 0.165 ----- 0.235 3.469 0.946 RESID 42 (T): -5.979 -0.114 ----- 0.006 0.114 -0.120 RESID 43 (R): -1.433 0.135 ----- 0.042 -1.363 0.220 RESID 44 (G): 1.291 ----- ----- -0.510 ----- 1.245 RESID 45 (S): 2.755 -0.197 ----- 2.444 -0.731 0.320 RESID 46 (K): 2.890 -0.128 ----- 0.417 -0.474 0.228 RESID 47 (S): 0.095 0.354 ----- -0.602 0.341 0.197 RESID 48 (I): -3.895 0.272 ----- -1.179 3.141 0.338 RESID 49 (V): -0.693 0.217 ----- -0.287 0.481 -0.004 RESID 50 (I): -2.794 0.157 ----- 1.229 2.012 0.743 RESID 51 (K): -0.822 0.123 ----- -0.604 0.476 1.443 RESID 52 (N): -0.182 -1.266 ----- 0.048 -1.829 -0.568 RESID 53 (T): -4.468 -0.007 ----- -3.177 0.573 -1.264 RESID 54 (D): 1.979 0.234 ----- -1.035 0.485 -0.258 RESID 55 (E): 1.422 -0.013 ----- 0.445 0.333 0.181 RESID 56 (N): -1.927 0.046 ----- 0.059 -0.126 0.107 RESID 57 (L): 0.980 0.086 ----- 0.632 0.868 0.130 RESID 58 (I): -0.810 -0.200 ----- 0.903 0.634 0.243 RESID 59 (N): -2.201 0.031 ----- -1.175 -0.518 -0.274 RESID 60 (H): -1.861 0.247 ----- -1.660 -1.127 0.036 RESID 61 (S): 1.950 0.047 ----- 0.083 -1.093 0.248 RESID 62 (K): 4.304 0.040 ----- 0.370 -0.710 0.771 RESID 63 (L): -0.184 0.073 ----- -0.296 0.226 0.618 RESID 64 (A): -1.759 -0.226 ----- -0.170 0.238 0.053 RESID 65 (Q): -2.548 0.007 ----- 0.020 0.116 0.742 RESID 66 (Q): -2.642 -0.041 ----- 0.139 1.145 0.531 RESID 67 (I): -0.524 -0.272 ----- 0.711 -0.824 0.502 RESID 68 (F): -3.045 0.046 ----- -0.728 -0.781 0.137 RESID 69 (L): -2.378 0.187 ----- -0.362 1.275 -0.024 RESID 70 (Q): -2.021 0.124 ----- -0.723 0.350 0.145 RESID 71 (C): -2.324 0.019 ----- 0.147 0.335 0.376 RESID 72 (P): ----- -0.137 ----- 0.111 -0.748 ----- RESID 73 (G): -0.201 ----- ----- 0.730 ----- 0.361 RESID 74 (V): -1.875 0.159 ----- 0.334 0.870 0.441 RESID 75 (E): 2.134 0.150 ----- -0.636 0.482 0.277 RESID 76 (S): -0.060 -0.053 ----- -0.153 -1.362 0.132 RESID 77 (L): -1.767 0.313 ----- -0.190 -0.421 0.408 RESID 78 (M): -0.699 0.353 ----- -0.346 0.872 0.409 RESID 79 (I): 0.305 -0.181 ----- 1.864 2.533 0.642 RESID 80 (G): 2.604 ----- ----- -1.786 ----- 0.114 RESID 81 (D): 2.208 0.050 ----- -0.700 -1.323 -0.121 RESID 82 (D): -0.259 0.288 ----- -3.655 -0.228 0.529 RESID 83 (F): -4.244 0.590 ----- -0.160 1.268 -0.513 RESID 84 (L): 1.007 0.270 ----- -0.522 0.889 0.269 RESID 85 (T): 3.738 0.441 ----- 0.080 -1.381 1.124 RESID 86 (I): 0.350 0.316 ----- -1.252 0.620 0.202 RESID 87 (N): -2.614 0.448 ----- 0.370 -0.243 -0.179 RESID 88 (K): -1.802 0.642 ----- -0.066 1.690 1.069 RESID 89 (D): 1.138 -0.359 ----- -0.080 -0.216 0.394 RESID 90 (R): -0.600 0.131 ----- -0.208 0.133 -0.012 RESID 91 (M): -0.665 0.195 ----- -0.227 -1.097 0.892 RESID 92 (V): 0.951 0.171 ----- 0.058 0.862 0.175 RESID 93 (H): 4.636 -0.150 ----- 0.594 -0.621 0.736 RESID 94 (W): ----- 0.590 ----- -0.360 0.821 ----- RESID 95 (N): ----- 0.214 ----- -0.060 -0.931 ----- RESID 96 (S): 1.404 0.065 ----- 1.648 -0.431 0.309 RESID 97 (I): -5.352 0.280 ----- 0.118 2.992 0.064 RESID 98 (K): -1.414 -0.286 ----- 0.355 -0.079 0.685 RESID 99 (P): ----- -0.052 ----- 0.417 -0.614 ----- RESID 100 (E): -2.116 0.021 ----- -0.371 0.603 -0.364 RESID 101 (I): -1.994 -0.247 ----- -1.754 -1.586 0.277 RESID 102 (I): -2.511 -0.220 ----- 0.132 -0.496 -0.023 RESID 103 (D): 2.806 -0.011 ----- 0.664 0.576 0.116 RESID 104 (L): -1.453 0.014 ----- -0.123 0.218 0.389 RESID 105 (L): 3.064 -0.123 ----- -0.554 0.957 0.933 RESID 106 (T): -0.112 -0.380 ----- 1.767 -0.215 0.953 RESID 107 (K): -1.683 0.183 ----- 0.378 0.994 -0.475 RESID 108 (Q): -0.349 -0.310 ----- -1.205 -0.928 0.143 RESID 109 (L): -0.194 -0.082 ----- -0.386 -0.010 0.596 RESID 110 (A): -0.144 -0.040 ----- -0.238 0.409 0.660 RESID 111 (Y): -2.594 0.249 ----- -1.363 -0.098 -0.218 RESID 112 (G): 1.266 ----- ----- 1.364 ----- 0.263 RESID 113 (E): -0.473 -0.328 ----- 1.380 -2.344 -0.016 RESID 114 (D): 3.031 -0.135 ----- 2.508 -1.558 0.143 RESID 115 (V): 2.899 -0.161 ----- -0.308 -0.820 0.246 RESID 116 (I): 1.035 0.603 ----- -2.100 3.652 -0.105 RESID 117 (S): -1.132 0.119 ----- 1.519 -1.540 0.361 RESID 118 (K): 9.116 0.400 ----- -0.631 2.399 0.155 DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 103 Average Difference: 0.515 +/- 2.444 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 104 Average Difference: -0.066 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 108 Average Difference: 0.103 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 103 Average Difference: -0.101 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 103 Average Difference: -0.253 +/- 0.414 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.699 -0.019 RESID 11 (M): N 120.918 120.918 121.535 -0.617 RESID 11 (M): HA 4.435 4.435 4.455 -0.020 RESID 11 (M): CA 55.736 55.736 54.269 1.467 RESID 11 (M): CB 32.501 32.501 32.563 -0.062 RESID 11 (M): H 8.289 8.289 8.593 -0.304 RESID 12 (N): N 120.356 120.356 124.152 -3.796 RESID 12 (N): HA 4.758 4.758 4.899 -0.141 RESID 12 (N): CA 53.488 53.488 53.008 0.480 RESID 12 (N): CB 38.576 38.576 38.310 0.266 RESID 12 (N): H 8.583 8.583 8.883 -0.300 RESID 13 (S): N 116.582 116.582 118.437 -1.855 RESID 13 (S): HA 4.378 4.378 4.414 -0.036 RESID 13 (S): CA 58.842 58.842 58.698 0.144 RESID 13 (S): CB 63.403 63.403 63.074 0.329 RESID 13 (S): H 8.319 8.319 8.627 -0.308 RESID 14 (Q): N 121.369 121.369 123.493 -2.124 RESID 14 (Q): HA 4.318 4.318 4.096 0.222 RESID 14 (Q): CA 56.099 56.099 57.571 -1.472 RESID 14 (Q): CB 28.944 28.944 29.088 -0.144 RESID 14 (Q): H 8.365 8.365 8.299 0.066 RESID 15 (R): N 121.565 121.565 119.221 2.344 RESID 15 (R): HA 4.314 4.314 4.442 -0.128 RESID 15 (R): CA 55.888 55.888 54.911 0.977 RESID 15 (R): CB 30.427 30.427 29.310 1.117 RESID 15 (R): H 8.084 8.084 8.122 -0.038 RESID 16 (L): N 123.810 123.810 120.940 2.870 RESID 16 (L): HA 4.343 4.343 4.734 -0.391 RESID 16 (L): CA 54.640 54.640 53.895 0.745 RESID 16 (L): CB 42.062 42.062 43.047 -0.985 RESID 16 (L): H 8.254 8.254 8.189 0.065 RESID 17 (I): N 122.996 122.996 123.298 -0.302 RESID 17 (I): HA 4.154 4.154 4.062 0.092 RESID 17 (I): CA 60.214 60.214 60.444 -0.230 RESID 17 (I): CB 38.784 38.784 39.510 -0.726 RESID 17 (I): H 8.006 8.006 8.022 -0.016 RESID 18 (H): N 126.123 126.123 125.728 0.395 RESID 18 (H): HA 4.845 4.845 4.487 0.358 RESID 18 (H): CA 55.205 55.205 56.128 -0.923 RESID 18 (H): CB 30.197 30.197 29.067 1.130 RESID 18 (H): H 9.025 9.025 8.446 0.579 RESID 19 (I): N 124.783 124.783 124.874 -0.091 RESID 19 (I): HA 4.990 4.990 4.760 0.230 RESID 19 (I): CA 57.508 57.508 58.543 -1.035 RESID 19 (I): CB 38.350 38.350 38.090 0.260 RESID 19 (I): H 8.485 8.485 8.172 0.313 RESID 20 (K): N 128.184 128.184 129.209 -1.025 RESID 20 (K): HA 4.759 4.759 4.639 0.120 RESID 20 (K): CA 54.129 54.129 55.281 -1.152 RESID 20 (K): CB 35.641 35.641 34.854 0.787 RESID 20 (K): H 9.253 9.253 8.559 0.694 RESID 21 (T): N 114.649 114.649 121.121 -6.472 RESID 21 (T): HA 4.930 4.930 4.500 0.430 RESID 21 (T): CA 60.191 60.191 61.741 -1.550 RESID 21 (T): CB 69.966 69.966 69.093 0.873 RESID 21 (T): H 8.232 8.232 8.438 -0.206 RESID 22 (L): N 125.973 125.973 130.558 -4.585 RESID 22 (L): HA 4.679 4.679 4.657 0.022 RESID 22 (L): CA 53.753 53.753 53.270 0.483 RESID 22 (L): CB 45.134 45.134 45.407 -0.273 RESID 22 (L): H 9.156 9.156 8.712 0.444 RESID 23 (T): N 112.582 112.582 113.675 -1.093 RESID 23 (T): HA 4.281 4.281 4.196 0.085 RESID 23 (T): CA 61.474 61.474 61.864 -0.390 RESID 23 (T): CB 69.759 69.759 69.516 0.243 RESID 23 (T): H 7.912 7.912 8.355 -0.443 RESID 24 (T): N 112.952 112.952 114.311 -1.359 RESID 24 (T): HA 5.040 5.040 4.686 0.354 RESID 24 (T): CA 60.000 60.000 58.186 1.814 RESID 24 (T): CB 69.872 69.872 69.999 -0.127 RESID 24 (T): H 8.793 8.793 8.147 0.646 RESID 25 (P): HA 4.445 4.445 4.311 0.134 RESID 25 (P): CA 64.322 64.322 63.818 0.504 RESID 25 (P): CB 31.580 31.580 31.911 -0.331 RESID 26 (N): N 115.534 115.534 118.893 -3.359 RESID 26 (N): HA 4.935 4.935 4.871 0.064 RESID 26 (N): CA 51.037 51.037 52.253 -1.216 RESID 26 (N): CB 39.722 39.722 39.329 0.393 RESID 26 (N): H 7.774 7.774 8.241 -0.467 RESID 27 (E): N 127.099 127.099 124.298 2.801 RESID 27 (E): HA 4.410 4.410 3.964 0.446 RESID 27 (E): CA 58.958 58.958 59.542 -0.584 RESID 27 (E): CB 29.105 29.105 29.587 -0.482 RESID 27 (E): H 9.428 9.428 9.017 0.411 RESID 28 (N): N 115.176 115.176 114.197 0.979 RESID 28 (N): HA 4.986 4.986 4.909 0.077 RESID 28 (N): CA 53.784 53.784 52.573 1.211 RESID 28 (N): CB 38.545 38.545 38.160 0.385 RESID 28 (N): H 8.591 8.591 8.441 0.150 RESID 29 (A): N 123.317 123.317 122.303 1.014 RESID 29 (A): HA 6.376 6.376 5.700 0.676 RESID 29 (A): CA 51.310 51.310 50.495 0.815 RESID 29 (A): CB 22.158 22.158 21.972 0.186 RESID 29 (A): H 8.210 8.210 7.338 0.872 RESID 30 (L): N 124.426 124.426 120.335 4.091 RESID 30 (L): HA 4.508 4.508 4.155 0.353 RESID 30 (L): CA 53.660 53.660 54.640 -0.980 RESID 30 (L): CB 46.551 46.551 45.566 0.985 RESID 30 (L): H 8.550 8.550 8.252 0.298 RESID 31 (K): N 123.555 123.555 126.589 -3.034 RESID 31 (K): HA 5.139 5.139 4.455 0.684 RESID 31 (K): CA 55.083 55.083 55.603 -0.520 RESID 31 (K): CB 35.171 35.171 33.176 1.995 RESID 31 (K): H 8.169 8.169 7.952 0.217 RESID 32 (F): N 124.529 124.529 125.676 -1.147 RESID 32 (F): HA 4.975 4.975 4.825 0.150 RESID 32 (F): CA 56.474 56.474 57.238 -0.764 RESID 32 (F): CB 40.077 40.077 40.352 -0.275 RESID 32 (F): H 9.634 9.634 8.801 0.833 RESID 33 (L): N 122.712 122.712 126.324 -3.612 RESID 33 (L): HA 5.064 5.064 4.823 0.241 RESID 33 (L): CA 54.387 54.387 53.734 0.653 RESID 33 (L): CB 45.826 45.826 44.911 0.915 RESID 33 (L): H 9.174 9.174 9.137 0.037 RESID 34 (S): N 117.120 117.120 123.828 -6.708 RESID 34 (S): HA 5.116 5.116 4.803 0.313 RESID 34 (S): CA 56.626 56.626 58.149 -1.523 RESID 34 (S): CB 64.053 64.053 62.915 1.138 RESID 34 (S): H 8.979 8.979 8.778 0.201 RESID 35 (T): N 117.097 117.097 118.562 -1.465 RESID 35 (T): HA 4.460 4.460 4.435 0.025 RESID 35 (T): CA 62.944 62.944 61.738 1.206 RESID 35 (T): CB 69.779 69.779 69.015 0.764 RESID 35 (T): H 8.646 8.646 8.010 0.636 RESID 36 (D): N 120.039 120.039 125.776 -5.737 RESID 36 (D): HA 4.855 4.855 4.353 0.502 RESID 36 (D): CA 54.741 54.741 54.996 -0.255 RESID 36 (D): CB 41.519 41.519 40.585 0.934 RESID 36 (D): H 8.711 8.711 8.606 0.105 RESID 37 (G): N 107.015 107.015 107.956 -0.941 RESID 37 (G): CA 45.629 45.629 44.698 0.931 RESID 37 (G): H 8.020 8.020 8.249 -0.229 RESID 38 (E): N 120.021 120.021 119.876 0.145 RESID 38 (E): HA 4.278 4.278 4.546 -0.268 RESID 38 (E): CA 57.143 57.143 55.796 1.347 RESID 38 (E): CB 29.317 29.317 30.914 -1.597 RESID 38 (E): H 8.101 8.101 8.412 -0.311 RESID 39 (M): N 121.372 121.372 123.272 -1.900 RESID 39 (M): HA 4.799 4.799 4.534 0.265 RESID 39 (M): CA 54.229 54.229 54.447 -0.218 RESID 39 (M): CB 33.392 33.392 31.901 1.490 RESID 39 (M): H 8.571 8.571 8.641 -0.070 RESID 40 (L): N 121.913 121.913 125.778 -3.865 RESID 40 (L): HA 4.259 4.259 4.134 0.125 RESID 40 (L): CA 57.144 57.144 56.688 0.456 RESID 40 (L): CB 42.426 42.426 42.060 0.366 RESID 40 (L): H 8.572 8.572 8.045 0.527 RESID 41 (Q): N 114.647 114.647 116.942 -2.295 RESID 41 (Q): HA 4.668 4.668 4.411 0.257 RESID 41 (Q): CA 54.397 54.397 54.987 -0.590 RESID 41 (Q): CB 35.290 35.290 30.670 4.620 RESID 41 (Q): H 8.420 8.420 7.412 1.008 RESID 42 (T): N 111.706 111.706 120.898 -9.192 RESID 42 (T): HA 4.038 4.038 4.405 -0.367 RESID 42 (T): CA 63.082 63.082 62.734 0.348 RESID 42 (T): CB 69.264 69.264 67.746 1.518 RESID 42 (T): H 8.205 8.205 8.670 -0.465 RESID 43 (R): N 126.367 126.367 120.043 6.324 RESID 43 (R): HA 4.149 4.149 4.164 -0.015 RESID 43 (R): CA 57.433 57.433 58.672 -1.239 RESID 43 (R): CB 28.927 28.927 28.352 0.575 RESID 43 (R): H 8.885 8.885 7.452 1.433 RESID 44 (G): N 116.299 116.299 110.300 5.999 RESID 44 (G): CA 44.876 44.876 45.328 -0.452 RESID 44 (G): H 9.999 9.999 8.026 1.973 RESID 45 (S): N 117.374 117.374 116.039 1.335 RESID 45 (S): HA 4.316 4.316 4.561 -0.245 RESID 45 (S): CA 59.967 59.967 57.242 2.725 RESID 45 (S): CB 63.866 63.866 64.249 -0.383 RESID 45 (S): H 8.034 8.034 7.793 0.241 RESID 46 (K): N 124.024 124.024 123.709 0.315 RESID 46 (K): HA 4.257 4.257 4.414 -0.157 RESID 46 (K): CA 56.302 56.302 55.984 0.318 RESID 46 (K): CB 32.677 32.677 33.001 -0.324 RESID 46 (K): H 8.560 8.560 8.441 0.119 RESID 47 (S): N 119.851 119.851 116.269 3.582 RESID 47 (S): HA 4.824 4.824 4.579 0.245 RESID 47 (S): CA 57.920 57.920 57.874 0.046 RESID 47 (S): CB 63.770 63.770 63.165 0.605 RESID 47 (S): H 8.663 8.663 8.427 0.236 RESID 48 (I): N 124.054 124.054 126.724 -2.670 RESID 48 (I): HA 4.357 4.357 3.994 0.363 RESID 48 (I): CA 60.112 60.112 61.521 -1.409 RESID 48 (I): CB 41.097 41.097 38.170 2.927 RESID 48 (I): H 8.619 8.619 7.940 0.679 RESID 49 (V): N 128.260 128.260 129.408 -1.148 RESID 49 (V): HA 4.732 4.732 4.463 0.269 RESID 49 (V): CA 62.012 62.012 62.501 -0.489 RESID 49 (V): CB 32.611 32.611 31.629 0.982 RESID 49 (V): H 8.498 8.498 8.537 -0.039 RESID 50 (I): N 127.715 127.715 130.811 -3.096 RESID 50 (I): HA 4.503 4.503 4.329 0.174 RESID 50 (I): CA 61.490 61.490 60.624 0.866 RESID 50 (I): CB 40.463 40.463 37.746 2.717 RESID 50 (I): H 9.236 9.236 8.978 0.258 RESID 51 (K): N 127.422 127.422 127.517 -0.095 RESID 51 (K): HA 4.660 4.660 4.840 -0.180 RESID 51 (K): CA 55.550 55.550 55.654 -0.104 RESID 51 (K): CB 33.943 33.943 33.798 0.145 RESID 51 (K): H 9.673 9.673 8.459 1.214 RESID 52 (N): N 117.981 117.981 119.210 -1.229 RESID 52 (N): HA 2.748 2.748 3.577 -0.829 RESID 52 (N): CA 55.167 55.167 54.996 0.171 RESID 52 (N): CB 36.383 36.383 38.108 -1.724 RESID 52 (N): H 8.119 8.119 8.633 -0.514 RESID 53 (T): N 105.425 105.425 114.167 -8.742 RESID 53 (T): HA 4.218 4.218 4.157 0.061 RESID 53 (T): CA 60.619 60.619 63.737 -3.118 RESID 53 (T): CB 69.221 69.221 68.841 0.381 RESID 53 (T): H 6.908 6.908 7.961 -1.053 RESID 54 (D): N 125.547 125.547 123.641 1.906 RESID 54 (D): HA 4.966 4.966 4.632 0.334 RESID 54 (D): CA 53.513 53.513 54.440 -0.927 RESID 54 (D): CB 39.956 39.956 39.147 0.809 RESID 54 (D): H 7.811 7.811 8.048 -0.237 RESID 55 (E): N 123.946 123.946 122.600 1.346 RESID 55 (E): HA 3.823 3.823 3.787 0.036 RESID 55 (E): CA 60.124 60.124 59.539 0.585 RESID 55 (E): CB 29.932 29.932 29.845 0.087 RESID 55 (E): H 7.919 7.919 7.675 0.244 RESID 56 (N): N 115.295 115.295 116.105 -0.810 RESID 56 (N): HA 4.554 4.554 4.376 0.178 RESID 56 (N): CA 56.108 56.108 55.474 0.634 RESID 56 (N): CB 38.267 38.267 37.468 0.799 RESID 56 (N): H 8.728 8.728 8.588 0.140 RESID 57 (L): N 120.223 120.223 118.492 1.731 RESID 57 (L): HA 4.235 4.235 4.013 0.222 RESID 57 (L): CA 57.589 57.589 56.082 1.507 RESID 57 (L): CB 42.912 42.912 42.208 0.704 RESID 57 (L): H 7.621 7.621 7.358 0.263 RESID 58 (I): N 120.489 120.489 120.927 -0.438 RESID 58 (I): HA 3.536 3.536 3.737 -0.201 RESID 58 (I): CA 66.339 66.339 65.198 1.141 RESID 58 (I): CB 38.393 38.393 37.532 0.861 RESID 58 (I): H 8.461 8.461 7.387 1.074 RESID 59 (N): N 114.873 114.873 116.301 -1.428 RESID 59 (N): HA 4.478 4.478 4.532 -0.054 RESID 59 (N): CA 54.955 54.955 55.325 -0.370 RESID 59 (N): CB 38.035 38.035 38.607 -0.572 RESID 59 (N): H 7.958 7.958 8.023 -0.065 RESID 60 (H): N 115.059 115.059 116.366 -1.307 RESID 60 (H): HA 4.768 4.768 4.585 0.183 RESID 60 (H): CA 56.337 56.337 56.146 0.191 RESID 60 (H): CB 29.816 29.816 30.421 -0.605 RESID 60 (H): H 7.633 7.633 7.260 0.373 RESID 61 (S): N 115.447 115.447 112.136 3.311 RESID 61 (S): HA 5.135 5.135 4.808 0.327 RESID 61 (S): CA 56.072 56.072 57.478 -1.406 RESID 61 (S): CB 63.806 63.806 64.622 -0.816 RESID 61 (S): H 7.849 7.849 7.682 0.167 RESID 62 (K): N 132.090 132.090 129.752 2.338 RESID 62 (K): HA 4.044 4.044 4.117 -0.073 RESID 62 (K): CA 59.545 59.545 58.641 0.904 RESID 62 (K): CB 31.539 31.539 32.323 -0.784 RESID 62 (K): H 9.021 9.021 8.892 0.129 RESID 63 (L): N 118.793 118.793 119.535 -0.742 RESID 63 (L): HA 4.126 4.126 4.098 0.028 RESID 63 (L): CA 57.650 57.650 57.636 0.014 RESID 63 (L): CB 41.779 41.779 41.515 0.264 RESID 63 (L): H 8.567 8.567 7.759 0.808 RESID 64 (A): N 118.752 118.752 120.585 -1.833 RESID 64 (A): HA 3.620 3.620 3.791 -0.171 RESID 64 (A): CA 55.057 55.057 55.165 -0.108 RESID 64 (A): CB 18.585 18.585 18.276 0.309 RESID 64 (A): H 7.645 7.645 7.607 0.038 RESID 65 (Q): N 115.176 115.176 117.909 -2.733 RESID 65 (Q): HA 3.946 3.946 4.033 -0.087 RESID 65 (Q): CA 59.257 59.257 59.185 0.072 RESID 65 (Q): CB 28.600 28.600 28.539 0.061 RESID 65 (Q): H 8.539 8.539 7.848 0.691 RESID 66 (Q): N 115.801 115.801 118.265 -2.464 RESID 66 (Q): HA 4.066 4.066 4.147 -0.081 RESID 66 (Q): CA 58.560 58.560 58.100 0.460 RESID 66 (Q): CB 29.497 29.497 28.257 1.240 RESID 66 (Q): H 8.125 8.125 7.764 0.361 RESID 67 (I): N 119.874 119.874 120.573 -0.699 RESID 67 (I): HA 3.337 3.337 3.622 -0.285 RESID 67 (I): CA 66.043 66.043 65.288 0.755 RESID 67 (I): CB 36.918 36.918 37.671 -0.753 RESID 67 (I): H 8.281 8.281 7.746 0.535 RESID 68 (F): N 114.873 114.873 117.770 -2.897 RESID 68 (F): HA 4.495 4.495 4.422 0.073 RESID 68 (F): CA 60.691 60.691 61.059 -0.368 RESID 68 (F): CB 37.648 37.648 38.319 -0.671 RESID 68 (F): H 8.255 8.255 7.840 0.415 RESID 69 (L): N 117.763 117.763 119.764 -2.001 RESID 69 (L): HA 4.295 4.295 4.046 0.249 RESID 69 (L): CA 57.336 57.336 57.465 -0.129 RESID 69 (L): CB 43.128 43.128 41.981 1.147 RESID 69 (L): H 7.747 7.747 7.710 0.037 RESID 70 (Q): N 115.040 115.040 117.120 -2.080 RESID 70 (Q): HA 4.312 4.312 4.079 0.233 RESID 70 (Q): CA 57.230 57.230 58.165 -0.935 RESID 70 (Q): CB 30.022 30.022 29.448 0.574 RESID 70 (Q): H 8.308 8.308 8.101 0.207 RESID 71 (C): N 115.881 115.881 116.669 -0.788 RESID 71 (C): HA 4.958 4.958 4.896 0.062 RESID 71 (C): CA 55.401 55.401 55.447 -0.046 RESID 71 (C): CB 28.735 28.735 29.076 -0.341 RESID 71 (C): H 8.242 8.242 7.723 0.519 RESID 72 (P): HA 4.563 4.563 4.513 0.050 RESID 72 (P): CA 64.009 64.009 63.680 0.329 RESID 72 (P): CB 31.411 31.411 32.355 -0.944 RESID 73 (G): N 106.975 106.975 106.720 0.255 RESID 73 (G): CA 45.278 45.278 44.342 0.936 RESID 73 (G): H 8.657 8.657 8.366 0.291 RESID 74 (V): N 119.448 119.448 119.570 -0.122 RESID 74 (V): HA 3.980 3.980 4.060 -0.080 RESID 74 (V): CA 63.801 63.801 62.323 1.478 RESID 74 (V): CB 31.500 31.500 32.336 -0.836 RESID 74 (V): H 7.747 7.747 7.175 0.572 RESID 75 (E): N 129.063 129.063 126.362 2.701 RESID 75 (E): HA 4.467 4.467 4.351 0.116 RESID 75 (E): CA 58.030 58.030 58.631 -0.601 RESID 75 (E): CB 31.612 31.612 31.223 0.389 RESID 75 (E): H 8.994 8.994 8.637 0.357 RESID 76 (S): N 110.068 110.068 110.388 -0.320 RESID 76 (S): HA 5.283 5.283 5.624 -0.341 RESID 76 (S): CA 57.395 57.395 57.385 0.010 RESID 76 (S): CB 65.281 65.281 66.689 -1.408 RESID 76 (S): H 8.306 8.306 8.221 0.085 RESID 77 (L): N 117.334 117.334 120.220 -2.886 RESID 77 (L): HA 5.401 5.401 4.930 0.471 RESID 77 (L): CA 53.581 53.581 54.143 -0.562 RESID 77 (L): CB 46.173 46.173 45.523 0.650 RESID 77 (L): H 9.250 9.250 8.827 0.423 RESID 78 (M): N 121.119 121.119 124.698 -3.579 RESID 78 (M): HA 5.367 5.367 5.002 0.365 RESID 78 (M): CA 53.966 53.966 54.282 -0.316 RESID 78 (M): CB 36.374 36.374 34.651 1.723 RESID 78 (M): H 9.333 9.333 9.018 0.315 RESID 79 (I): N 127.512 127.512 128.236 -0.724 RESID 79 (I): HA 3.992 3.992 4.307 -0.315 RESID 79 (I): CA 61.626 61.626 59.157 2.469 RESID 79 (I): CB 38.387 38.387 35.699 2.688 RESID 79 (I): H 9.396 9.396 8.262 1.134 RESID 80 (G): N 117.437 117.437 114.080 3.357 RESID 80 (G): CA 43.610 43.610 42.848 0.762 RESID 80 (G): H 7.916 7.916 8.007 -0.091 RESID 81 (D): N 118.860 118.860 118.670 0.190 RESID 81 (D): HA 4.673 4.673 4.300 0.373 RESID 81 (D): CA 55.034 55.034 57.739 -2.705 RESID 81 (D): CB 39.674 39.674 40.845 -1.171 RESID 81 (D): H 7.983 7.983 8.297 -0.314 RESID 82 (D): N 118.682 118.682 112.045 6.637 RESID 82 (D): HA 4.819 4.819 4.744 0.075 RESID 82 (D): CA 52.138 52.138 53.300 -1.162 RESID 82 (D): CB 40.994 40.994 40.212 0.782 RESID 82 (D): H 9.164 9.164 8.752 0.412 RESID 83 (F): N 110.898 110.898 114.380 -3.482 RESID 83 (F): HA 5.850 5.850 5.576 0.274 RESID 83 (F): CA 54.965 54.965 55.963 -0.998 RESID 83 (F): CB 42.746 42.746 42.377 0.368 RESID 83 (F): H 6.887 6.887 6.909 -0.022 RESID 84 (L): N 121.119 121.119 123.105 -1.986 RESID 84 (L): HA 5.233 5.233 5.288 -0.055 RESID 84 (L): CA 52.966 52.966 53.627 -0.661 RESID 84 (L): CB 47.408 47.408 45.486 1.922 RESID 84 (L): H 9.118 9.118 9.194 -0.076 RESID 85 (T): N 125.430 125.430 125.760 -0.330 RESID 85 (T): HA 5.639 5.639 5.026 0.613 RESID 85 (T): CA 61.743 61.743 62.458 -0.715 RESID 85 (T): CB 69.835 69.835 69.249 0.586 RESID 85 (T): H 9.780 9.780 8.945 0.835 RESID 86 (I): N 126.778 126.778 128.802 -2.024 RESID 86 (I): HA 4.711 4.711 4.322 0.389 RESID 86 (I): CA 57.705 57.705 59.941 -2.236 RESID 86 (I): CB 39.344 39.344 37.770 1.574 RESID 86 (I): H 9.151 9.151 8.698 0.453 RESID 87 (N): N 124.785 124.785 126.264 -1.479 RESID 87 (N): HA 6.026 6.026 5.597 0.429 RESID 87 (N): CA 52.032 52.032 52.643 -0.611 RESID 87 (N): CB 39.679 39.679 41.167 -1.488 RESID 87 (N): H 8.680 8.680 8.983 -0.303 RESID 88 (K): N 122.617 122.617 122.544 0.073 RESID 88 (K): HA 5.239 5.239 4.829 0.410 RESID 88 (K): CA 53.514 53.514 54.169 -0.655 RESID 88 (K): CB 36.255 36.255 36.119 0.136 RESID 88 (K): H 9.361 9.361 8.736 0.625 RESID 89 (D): N 121.211 121.211 119.900 1.311 RESID 89 (D): HA 4.461 4.461 4.666 -0.205 RESID 89 (D): CA 53.895 53.895 54.136 -0.241 RESID 89 (D): CB 42.744 42.744 42.336 0.408 RESID 89 (D): H 8.454 8.454 7.992 0.462 RESID 90 (R): N 124.551 124.551 124.711 -0.160 RESID 90 (R): HA 4.074 4.074 4.102 -0.028 RESID 90 (R): CA 58.109 58.109 58.671 -0.562 RESID 90 (R): CB 29.895 29.895 29.892 0.003 RESID 90 (R): H 8.475 8.475 8.442 0.033 RESID 91 (M): N 115.821 115.821 115.336 0.485 RESID 91 (M): HA 4.424 4.424 4.473 -0.049 RESID 91 (M): CA 55.206 55.206 54.392 0.814 RESID 91 (M): CB 31.307 31.307 32.617 -1.310 RESID 91 (M): H 8.725 8.725 8.063 0.662 RESID 92 (V): N 119.922 119.922 119.642 0.280 RESID 92 (V): HA 4.106 4.106 3.820 0.286 RESID 92 (V): CA 61.058 61.058 62.204 -1.146 RESID 92 (V): CB 33.144 33.144 31.855 1.289 RESID 92 (V): H 7.348 7.348 7.354 -0.005 RESID 93 (H): N 125.619 125.619 124.102 1.517 RESID 93 (H): HA 4.596 4.596 4.716 -0.120 RESID 93 (H): CA 55.394 55.394 54.255 1.139 RESID 93 (H): CB 31.658 31.658 32.316 -0.657 RESID 93 (H): H 8.851 8.851 8.104 0.747 RESID 94 (W): HA 5.000 5.000 4.584 0.416 RESID 94 (W): CA 60.000 60.000 59.380 0.620 RESID 94 (W): CB 30.000 30.000 29.444 0.556 RESID 95 (N): HA 4.697 4.697 4.481 0.216 RESID 95 (N): CA 56.027 56.027 55.607 0.420 RESID 95 (N): CB 37.151 37.151 38.336 -1.185 RESID 96 (S): N 113.047 113.047 114.914 -1.867 RESID 96 (S): HA 4.628 4.628 4.390 0.238 RESID 96 (S): CA 60.183 60.183 61.330 -1.147 RESID 96 (S): CB 63.901 63.901 63.899 0.002 RESID 96 (S): H 8.064 8.064 7.701 0.363 RESID 97 (I): N 116.621 116.621 120.257 -3.636 RESID 97 (I): HA 4.642 4.642 4.095 0.547 RESID 97 (I): CA 62.778 62.778 63.121 -0.343 RESID 97 (I): CB 42.427 42.427 38.557 3.870 RESID 97 (I): H 7.705 7.705 7.632 0.073 RESID 98 (K): N 120.198 120.198 121.791 -1.593 RESID 98 (K): HA 4.257 4.257 4.341 -0.084 RESID 98 (K): CA 62.713 62.713 62.130 0.583 RESID 98 (K): CB 30.973 30.973 31.002 -0.029 RESID 98 (K): H 9.132 9.132 8.540 0.592 RESID 99 (P): HA 4.284 4.284 4.336 -0.052 RESID 99 (P): CA 66.334 66.334 65.991 0.343 RESID 99 (P): CB 30.401 30.401 30.994 -0.593 RESID 100 (E): N 117.097 117.097 118.574 -1.477 RESID 100 (E): HA 4.152 4.152 4.156 -0.004 RESID 100 (E): CA 58.819 58.819 58.511 0.308 RESID 100 (E): CB 29.416 29.416 28.819 0.597 RESID 100 (E): H 7.447 7.447 7.887 -0.440 RESID 101 (I): N 118.326 118.326 121.170 -2.844 RESID 101 (I): HA 3.364 3.364 3.487 -0.123 RESID 101 (I): CA 63.361 63.361 65.501 -2.140 RESID 101 (I): CB 35.849 35.849 37.524 -1.675 RESID 101 (I): H 7.896 7.896 7.739 0.157 RESID 102 (I): N 118.368 118.368 119.573 -1.205 RESID 102 (I): HA 3.408 3.408 3.393 0.015 RESID 102 (I): CA 66.246 66.246 65.711 0.535 RESID 102 (I): CB 37.240 37.240 37.393 -0.153 RESID 102 (I): H 8.243 8.243 8.201 0.042 RESID 103 (D): N 122.381 122.381 120.415 1.966 RESID 103 (D): HA 4.378 4.378 4.303 0.075 RESID 103 (D): CA 57.982 57.982 57.780 0.202 RESID 103 (D): CB 41.534 41.534 41.052 0.482 RESID 103 (D): H 7.900 7.900 7.714 0.186 RESID 104 (L): N 119.007 119.007 120.028 -1.021 RESID 104 (L): HA 3.998 3.998 3.932 0.066 RESID 104 (L): CA 57.739 57.739 57.832 -0.093 RESID 104 (L): CB 42.142 42.142 41.840 0.302 RESID 104 (L): H 8.261 8.261 7.892 0.369 RESID 105 (L): N 120.443 120.443 118.949 1.494 RESID 105 (L): HA 3.987 3.987 4.002 -0.015 RESID 105 (L): CA 57.501 57.501 58.085 -0.584 RESID 105 (L): CB 42.087 42.087 40.916 1.171 RESID 105 (L): H 9.022 9.022 8.414 0.608 RESID 106 (T): N 114.821 114.821 115.751 -0.930 RESID 106 (T): HA 3.698 3.698 3.949 -0.251 RESID 106 (T): CA 67.610 67.610 66.520 1.090 RESID 106 (T): CB 68.325 68.325 68.329 -0.004 RESID 106 (T): H 8.273 8.273 7.790 0.483 RESID 107 (K): N 120.049 120.049 121.350 -1.301 RESID 107 (K): HA 3.907 3.907 3.820 0.087 RESID 107 (K): CA 59.455 59.455 58.417 1.038 RESID 107 (K): CB 32.362 32.362 31.395 0.967 RESID 107 (K): H 7.691 7.691 7.462 0.229 RESID 108 (Q): N 118.375 118.375 119.412 -1.037 RESID 108 (Q): HA 4.018 4.018 4.037 -0.019 RESID 108 (Q): CA 57.983 57.983 58.407 -0.424 RESID 108 (Q): CB 27.655 27.655 28.087 -0.432 RESID 108 (Q): H 7.888 7.888 7.793 0.095 RESID 109 (L): N 118.066 118.066 117.295 0.771 RESID 109 (L): HA 4.182 4.182 4.287 -0.105 RESID 109 (L): CA 56.467 56.467 56.386 0.081 RESID 109 (L): CB 41.810 41.810 41.685 0.125 RESID 109 (L): H 8.269 8.269 7.737 0.532 RESID 110 (A): N 120.909 120.909 121.327 -0.418 RESID 110 (A): HA 4.032 4.032 4.057 -0.025 RESID 110 (A): CA 54.240 54.240 54.295 -0.055 RESID 110 (A): CB 18.667 18.667 18.165 0.503 RESID 110 (A): H 8.171 8.171 7.412 0.759 RESID 111 (Y): N 114.611 114.611 115.687 -1.076 RESID 111 (Y): HA 4.642 4.642 4.300 0.342 RESID 111 (Y): CA 57.927 57.927 57.100 0.827 RESID 111 (Y): CB 38.472 38.472 38.126 0.346 RESID 111 (Y): H 7.763 7.763 7.554 0.209 RESID 112 (G): N 107.916 107.916 106.526 1.390 RESID 112 (G): CA 46.208 46.208 45.146 1.062 RESID 112 (G): H 7.941 7.941 7.547 0.394 RESID 113 (E): N 119.571 119.571 118.809 0.762 RESID 113 (E): HA 4.390 4.390 4.593 -0.203 RESID 113 (E): CA 56.025 56.025 54.156 1.869 RESID 113 (E): CB 30.403 30.403 34.307 -3.904 RESID 113 (E): H 8.166 8.166 7.748 0.418 RESID 114 (D): N 121.457 121.457 120.676 0.781 RESID 114 (D): HA 4.625 4.625 4.726 -0.101 RESID 114 (D): CA 55.075 55.075 54.380 0.695 RESID 114 (D): CB 40.997 40.997 41.234 -0.237 RESID 114 (D): H 8.560 8.560 8.647 -0.087 RESID 115 (V): N 120.645 120.645 119.965 0.680 RESID 115 (V): HA 4.079 4.079 4.214 -0.135 RESID 115 (V): CA 63.518 63.518 64.014 -0.496 RESID 115 (V): CB 31.833 31.833 32.972 -1.139 RESID 115 (V): H 8.659 8.659 8.440 0.219 RESID 116 (I): N 120.775 120.775 116.157 4.618 RESID 116 (I): HA 4.663 4.663 4.798 -0.135 RESID 116 (I): CA 59.736 59.736 58.455 1.281 RESID 116 (I): CB 39.798 39.798 39.044 0.754 RESID 116 (I): H 7.881 7.881 7.300 0.581 RESID 117 (S): N 121.192 121.192 118.344 2.848 RESID 117 (S): HA 4.641 4.641 4.671 -0.030 RESID 117 (S): CA 57.846 57.846 56.916 0.930 RESID 117 (S): CB 63.962 63.962 64.366 -0.404 RESID 117 (S): H 8.767 8.767 8.699 0.068 RESID 118 (K): N 124.317 124.317 119.050 5.267 RESID 118 (K): HA 4.356 4.356 4.266 0.090 RESID 118 (K): CA 56.537 56.537 56.796 -0.259 RESID 118 (K): CB 33.050 33.050 32.236 0.814 RESID 118 (K): H 8.633 8.633 8.316 0.317 N HA C CA CB H RESID 11 (M): -0.617 -0.020 ----- 1.467 -0.062 -0.304 RESID 12 (N): -3.796 -0.141 ----- 0.480 0.266 -0.300 RESID 13 (S): -1.855 -0.036 ----- 0.144 0.329 -0.308 RESID 14 (Q): -2.124 0.222 ----- -1.472 -0.144 0.066 RESID 15 (R): 2.344 -0.128 ----- 0.977 1.117 -0.038 RESID 16 (L): 2.870 -0.391 ----- 0.745 -0.985 0.065 RESID 17 (I): -0.302 0.092 ----- -0.230 -0.726 -0.016 RESID 18 (H): 0.395 0.358 ----- -0.923 1.130 0.579 RESID 19 (I): -0.091 0.230 ----- -1.035 0.260 0.313 RESID 20 (K): -1.025 0.120 ----- -1.152 0.787 0.694 RESID 21 (T): -6.472 0.430 ----- -1.550 0.873 -0.206 RESID 22 (L): -4.585 0.022 ----- 0.483 -0.273 0.444 RESID 23 (T): -1.093 0.085 ----- -0.390 0.243 -0.443 RESID 24 (T): -1.359 0.354 ----- 1.814 -0.127 0.646 RESID 25 (P): ----- 0.134 ----- 0.504 -0.331 ----- RESID 26 (N): -3.359 0.064 ----- -1.216 0.393 -0.467 RESID 27 (E): 2.801 0.446 ----- -0.584 -0.482 0.411 RESID 28 (N): 0.979 0.077 ----- 1.211 0.385 0.150 RESID 29 (A): 1.014 0.676 ----- 0.815 0.186 0.872 RESID 30 (L): 4.091 0.353 ----- -0.980 0.985 0.298 RESID 31 (K): -3.034 0.684 ----- -0.520 1.995 0.217 RESID 32 (F): -1.147 0.150 ----- -0.764 -0.275 0.833 RESID 33 (L): -3.612 0.241 ----- 0.653 0.915 0.037 RESID 34 (S): -6.708 0.313 ----- -1.523 1.138 0.201 RESID 35 (T): -1.465 0.025 ----- 1.206 0.764 0.636 RESID 36 (D): -5.737 0.502 ----- -0.255 0.934 0.105 RESID 37 (G): -0.941 ----- ----- 0.931 ----- -0.229 RESID 38 (E): 0.145 -0.268 ----- 1.347 -1.597 -0.311 RESID 39 (M): -1.900 0.265 ----- -0.218 1.490 -0.070 RESID 40 (L): -3.865 0.125 ----- 0.456 0.366 0.527 RESID 41 (Q): -2.295 0.257 ----- -0.590 4.620 1.008 RESID 42 (T): -9.192 -0.367 ----- 0.348 1.518 -0.465 RESID 43 (R): 6.324 -0.015 ----- -1.239 0.575 1.433 RESID 44 (G): 5.999 ----- ----- -0.452 ----- 1.973 RESID 45 (S): 1.335 -0.245 ----- 2.725 -0.383 0.241 RESID 46 (K): 0.315 -0.157 ----- 0.318 -0.324 0.119 RESID 47 (S): 3.582 0.245 ----- 0.046 0.605 0.236 RESID 48 (I): -2.670 0.363 ----- -1.409 2.927 0.679 RESID 49 (V): -1.148 0.269 ----- -0.489 0.982 -0.039 RESID 50 (I): -3.096 0.174 ----- 0.866 2.717 0.258 RESID 51 (K): -0.095 -0.180 ----- -0.104 0.145 1.214 RESID 52 (N): -1.229 -0.829 ----- 0.171 -1.724 -0.514 RESID 53 (T): -8.742 0.061 ----- -3.118 0.381 -1.053 RESID 54 (D): 1.906 0.334 ----- -0.927 0.809 -0.237 RESID 55 (E): 1.346 0.036 ----- 0.585 0.087 0.244 RESID 56 (N): -0.810 0.178 ----- 0.634 0.799 0.140 RESID 57 (L): 1.731 0.222 ----- 1.507 0.704 0.263 RESID 58 (I): -0.438 -0.201 ----- 1.141 0.861 1.074 RESID 59 (N): -1.428 -0.054 ----- -0.370 -0.572 -0.065 RESID 60 (H): -1.307 0.183 ----- 0.191 -0.605 0.373 RESID 61 (S): 3.311 0.327 ----- -1.406 -0.816 0.167 RESID 62 (K): 2.338 -0.073 ----- 0.904 -0.784 0.129 RESID 63 (L): -0.742 0.028 ----- 0.014 0.264 0.808 RESID 64 (A): -1.833 -0.171 ----- -0.108 0.309 0.038 RESID 65 (Q): -2.733 -0.087 ----- 0.072 0.061 0.691 RESID 66 (Q): -2.464 -0.081 ----- 0.460 1.240 0.361 RESID 67 (I): -0.699 -0.285 ----- 0.755 -0.753 0.535 RESID 68 (F): -2.897 0.073 ----- -0.368 -0.671 0.415 RESID 69 (L): -2.001 0.249 ----- -0.129 1.147 0.037 RESID 70 (Q): -2.080 0.233 ----- -0.935 0.574 0.207 RESID 71 (C): -0.788 0.062 ----- -0.046 -0.341 0.519 RESID 72 (P): ----- 0.050 ----- 0.329 -0.944 ----- RESID 73 (G): 0.255 ----- ----- 0.936 ----- 0.291 RESID 74 (V): -0.122 -0.080 ----- 1.478 -0.836 0.572 RESID 75 (E): 2.701 0.116 ----- -0.601 0.389 0.357 RESID 76 (S): -0.320 -0.341 ----- 0.010 -1.408 0.085 RESID 77 (L): -2.886 0.471 ----- -0.562 0.650 0.423 RESID 78 (M): -3.579 0.365 ----- -0.316 1.723 0.315 RESID 79 (I): -0.724 -0.315 ----- 2.469 2.688 1.134 RESID 80 (G): 3.357 ----- ----- 0.762 ----- -0.091 RESID 81 (D): 0.190 0.373 ----- -2.705 -1.171 -0.314 RESID 82 (D): 6.637 0.075 ----- -1.162 0.782 0.412 RESID 83 (F): -3.482 0.274 ----- -0.998 0.368 -0.022 RESID 84 (L): -1.986 -0.055 ----- -0.661 1.922 -0.076 RESID 85 (T): -0.330 0.613 ----- -0.715 0.586 0.835 RESID 86 (I): -2.024 0.389 ----- -2.236 1.574 0.453 RESID 87 (N): -1.479 0.429 ----- -0.611 -1.488 -0.303 RESID 88 (K): 0.073 0.410 ----- -0.655 0.136 0.625 RESID 89 (D): 1.311 -0.205 ----- -0.241 0.408 0.462 RESID 90 (R): -0.160 -0.028 ----- -0.562 0.003 0.033 RESID 91 (M): 0.485 -0.049 ----- 0.814 -1.310 0.662 RESID 92 (V): 0.280 0.286 ----- -1.146 1.289 -0.005 RESID 93 (H): 1.517 -0.120 ----- 1.139 -0.657 0.747 RESID 94 (W): ----- 0.416 ----- 0.620 0.556 ----- RESID 95 (N): ----- 0.216 ----- 0.420 -1.185 ----- RESID 96 (S): -1.867 0.238 ----- -1.147 0.002 0.363 RESID 97 (I): -3.636 0.547 ----- -0.343 3.870 0.073 RESID 98 (K): -1.593 -0.084 ----- 0.583 -0.029 0.592 RESID 99 (P): ----- -0.052 ----- 0.343 -0.593 ----- RESID 100 (E): -1.477 -0.004 ----- 0.308 0.597 -0.440 RESID 101 (I): -2.844 -0.123 ----- -2.140 -1.675 0.157 RESID 102 (I): -1.205 0.015 ----- 0.535 -0.153 0.042 RESID 103 (D): 1.966 0.075 ----- 0.202 0.482 0.186 RESID 104 (L): -1.021 0.066 ----- -0.093 0.302 0.369 RESID 105 (L): 1.494 -0.015 ----- -0.584 1.171 0.608 RESID 106 (T): -0.930 -0.251 ----- 1.090 -0.004 0.483 RESID 107 (K): -1.301 0.087 ----- 1.038 0.967 0.229 RESID 108 (Q): -1.037 -0.019 ----- -0.424 -0.432 0.095 RESID 109 (L): 0.771 -0.105 ----- 0.081 0.125 0.532 RESID 110 (A): -0.418 -0.025 ----- -0.055 0.503 0.759 RESID 111 (Y): -1.076 0.342 ----- 0.827 0.346 0.209 RESID 112 (G): 1.390 ----- ----- 1.062 ----- 0.394 RESID 113 (E): 0.762 -0.203 ----- 1.869 -3.904 0.418 RESID 114 (D): 0.781 -0.101 ----- 0.695 -0.237 -0.087 RESID 115 (V): 0.680 -0.135 ----- -0.496 -1.139 0.219 RESID 116 (I): 4.618 -0.135 ----- 1.281 0.754 0.581 RESID 117 (S): 2.848 -0.030 ----- 0.930 -0.404 0.068 RESID 118 (K): 5.267 0.090 ----- -0.259 0.814 0.317 DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 103 Average Difference: 0.573 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 104 Average Difference: -0.086 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 108 Average Difference: -0.005 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 103 Average Difference: -0.285 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 103 Average Difference: -0.271 +/- 0.442 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.582 0.098 RESID 11 (M): N 120.918 120.918 127.922 -7.004 RESID 11 (M): HA 4.435 4.435 4.529 -0.094 RESID 11 (M): CA 55.736 55.736 55.501 0.235 RESID 11 (M): CB 32.501 32.501 31.595 0.906 RESID 11 (M): H 8.289 8.289 8.411 -0.122 RESID 12 (N): N 120.356 120.356 125.708 -5.352 RESID 12 (N): HA 4.758 4.758 4.856 -0.098 RESID 12 (N): CA 53.488 53.488 52.714 0.774 RESID 12 (N): CB 38.576 38.576 39.580 -1.004 RESID 12 (N): H 8.583 8.583 8.321 0.262 RESID 13 (S): N 116.582 116.582 116.766 -0.184 RESID 13 (S): HA 4.378 4.378 4.636 -0.258 RESID 13 (S): CA 58.842 58.842 58.291 0.550 RESID 13 (S): CB 63.403 63.403 63.533 -0.130 RESID 13 (S): H 8.319 8.319 8.379 -0.059 RESID 14 (Q): N 121.369 121.369 125.328 -3.959 RESID 14 (Q): HA 4.318 4.318 4.547 -0.229 RESID 14 (Q): CA 56.099 56.099 55.030 1.069 RESID 14 (Q): CB 28.944 28.944 30.076 -1.132 RESID 14 (Q): H 8.365 8.365 8.412 -0.047 RESID 15 (R): N 121.565 121.565 123.166 -1.601 RESID 15 (R): HA 4.314 4.314 4.481 -0.167 RESID 15 (R): CA 55.888 55.888 55.734 0.154 RESID 15 (R): CB 30.427 30.427 30.365 0.062 RESID 15 (R): H 8.084 8.084 8.623 -0.539 RESID 16 (L): N 123.810 123.810 128.393 -4.583 RESID 16 (L): HA 4.343 4.343 4.243 0.100 RESID 16 (L): CA 54.640 54.640 54.124 0.515 RESID 16 (L): CB 42.062 42.062 41.454 0.608 RESID 16 (L): H 8.254 8.254 8.558 -0.304 RESID 17 (I): N 122.996 122.996 124.706 -1.710 RESID 17 (I): HA 4.154 4.154 3.791 0.363 RESID 17 (I): CA 60.214 60.214 61.584 -1.371 RESID 17 (I): CB 38.784 38.784 37.366 1.418 RESID 17 (I): H 8.006 8.006 7.618 0.388 RESID 18 (H): N 126.123 126.123 126.559 -0.436 RESID 18 (H): HA 4.845 4.845 4.561 0.284 RESID 18 (H): CA 55.205 55.205 56.573 -1.368 RESID 18 (H): CB 30.197 30.197 30.277 -0.080 RESID 18 (H): H 9.025 9.025 8.271 0.754 RESID 19 (I): N 124.783 124.783 122.508 2.275 RESID 19 (I): HA 4.990 4.990 4.410 0.580 RESID 19 (I): CA 57.508 57.508 58.969 -1.461 RESID 19 (I): CB 38.350 38.350 40.282 -1.932 RESID 19 (I): H 8.485 8.485 8.243 0.242 RESID 20 (K): N 128.184 128.184 126.657 1.527 RESID 20 (K): HA 4.759 4.759 4.535 0.224 RESID 20 (K): CA 54.129 54.129 55.477 -1.348 RESID 20 (K): CB 35.641 35.641 33.387 2.254 RESID 20 (K): H 9.253 9.253 8.698 0.555 RESID 21 (T): N 114.649 114.649 123.101 -8.452 RESID 21 (T): HA 4.930 4.930 4.675 0.255 RESID 21 (T): CA 60.191 60.191 61.968 -1.777 RESID 21 (T): CB 69.966 69.966 69.235 0.731 RESID 21 (T): H 8.232 8.232 8.476 -0.244 RESID 22 (L): N 125.973 125.973 128.633 -2.660 RESID 22 (L): HA 4.679 4.679 4.685 -0.006 RESID 22 (L): CA 53.753 53.753 53.063 0.690 RESID 22 (L): CB 45.134 45.134 45.781 -0.647 RESID 22 (L): H 9.156 9.156 8.530 0.626 RESID 23 (T): N 112.582 112.582 113.532 -0.950 RESID 23 (T): HA 4.281 4.281 4.244 0.037 RESID 23 (T): CA 61.474 61.474 62.074 -0.600 RESID 23 (T): CB 69.759 69.759 69.253 0.506 RESID 23 (T): H 7.912 7.912 8.338 -0.426 RESID 24 (T): N 112.952 112.952 116.143 -3.191 RESID 24 (T): HA 5.040 5.040 4.703 0.337 RESID 24 (T): CA 60.000 60.000 58.533 1.467 RESID 24 (T): CB 69.872 69.872 69.697 0.175 RESID 24 (T): H 8.793 8.793 8.384 0.409 RESID 25 (P): HA 4.445 4.445 4.503 -0.058 RESID 25 (P): CA 64.322 64.322 62.867 1.455 RESID 25 (P): CB 31.580 31.580 31.258 0.322 RESID 26 (N): N 115.534 115.534 118.592 -3.058 RESID 26 (N): HA 4.935 4.935 4.844 0.091 RESID 26 (N): CA 51.037 51.037 52.399 -1.362 RESID 26 (N): CB 39.722 39.722 40.907 -1.185 RESID 26 (N): H 7.774 7.774 7.618 0.156 RESID 27 (E): N 127.099 127.099 125.615 1.484 RESID 27 (E): HA 4.410 4.410 4.279 0.131 RESID 27 (E): CA 58.958 58.958 57.563 1.395 RESID 27 (E): CB 29.105 29.105 30.482 -1.377 RESID 27 (E): H 9.428 9.428 8.647 0.781 RESID 28 (N): N 115.176 115.176 112.766 2.410 RESID 28 (N): HA 4.986 4.986 4.483 0.503 RESID 28 (N): CA 53.784 53.784 54.878 -1.094 RESID 28 (N): CB 38.545 38.545 37.221 1.323 RESID 28 (N): H 8.591 8.591 8.830 -0.239 RESID 29 (A): N 123.317 123.317 120.509 2.808 RESID 29 (A): HA 6.376 6.376 5.836 0.540 RESID 29 (A): CA 51.310 51.310 50.517 0.793 RESID 29 (A): CB 22.158 22.158 22.342 -0.184 RESID 29 (A): H 8.210 8.210 7.429 0.781 RESID 30 (L): N 124.426 124.426 122.261 2.165 RESID 30 (L): HA 4.508 4.508 4.323 0.185 RESID 30 (L): CA 53.660 53.660 54.923 -1.263 RESID 30 (L): CB 46.551 46.551 46.268 0.283 RESID 30 (L): H 8.550 8.550 8.220 0.330 RESID 31 (K): N 123.555 123.555 125.443 -1.888 RESID 31 (K): HA 5.139 5.139 4.661 0.478 RESID 31 (K): CA 55.083 55.083 55.900 -0.817 RESID 31 (K): CB 35.171 35.171 33.664 1.507 RESID 31 (K): H 8.169 8.169 8.189 -0.020 RESID 32 (F): N 124.529 124.529 125.126 -0.597 RESID 32 (F): HA 4.975 4.975 4.961 0.014 RESID 32 (F): CA 56.474 56.474 56.800 -0.326 RESID 32 (F): CB 40.077 40.077 41.236 -1.159 RESID 32 (F): H 9.634 9.634 9.043 0.591 RESID 33 (L): N 122.712 122.712 125.340 -2.628 RESID 33 (L): HA 5.064 5.064 4.941 0.123 RESID 33 (L): CA 54.387 54.387 53.484 0.903 RESID 33 (L): CB 45.826 45.826 45.778 0.048 RESID 33 (L): H 9.174 9.174 8.973 0.201 RESID 34 (S): N 117.120 117.120 122.825 -5.705 RESID 34 (S): HA 5.116 5.116 4.883 0.233 RESID 34 (S): CA 56.626 56.626 58.704 -2.078 RESID 34 (S): CB 64.053 64.053 63.220 0.833 RESID 34 (S): H 8.979 8.979 8.181 0.798 RESID 35 (T): N 117.097 117.097 115.378 1.719 RESID 35 (T): HA 4.460 4.460 4.471 -0.011 RESID 35 (T): CA 62.944 62.944 62.031 0.913 RESID 35 (T): CB 69.779 69.779 69.626 0.153 RESID 35 (T): H 8.646 8.646 8.415 0.231 RESID 36 (D): N 120.039 120.039 122.385 -2.346 RESID 36 (D): HA 4.855 4.855 4.447 0.408 RESID 36 (D): CA 54.741 54.741 55.165 -0.424 RESID 36 (D): CB 41.519 41.519 40.843 0.677 RESID 36 (D): H 8.711 8.711 8.478 0.233 RESID 37 (G): N 107.015 107.015 106.706 0.309 RESID 37 (G): CA 45.629 45.629 44.757 0.872 RESID 37 (G): H 8.020 8.020 8.000 0.020 RESID 38 (E): N 120.021 120.021 124.826 -4.805 RESID 38 (E): HA 4.278 4.278 4.282 -0.004 RESID 38 (E): CA 57.143 57.143 56.082 1.061 RESID 38 (E): CB 29.317 29.317 28.953 0.363 RESID 38 (E): H 8.101 8.101 8.366 -0.265 RESID 39 (M): N 121.372 121.372 123.415 -2.043 RESID 39 (M): HA 4.799 4.799 4.512 0.287 RESID 39 (M): CA 54.229 54.229 54.450 -0.221 RESID 39 (M): CB 33.392 33.392 33.445 -0.053 RESID 39 (M): H 8.571 8.571 8.457 0.114 RESID 40 (L): N 121.913 121.913 126.368 -4.455 RESID 40 (L): HA 4.259 4.259 4.213 0.046 RESID 40 (L): CA 57.144 57.144 56.638 0.506 RESID 40 (L): CB 42.426 42.426 42.181 0.245 RESID 40 (L): H 8.572 8.572 8.534 0.038 RESID 41 (Q): N 114.647 114.647 114.797 -0.150 RESID 41 (Q): HA 4.668 4.668 4.537 0.131 RESID 41 (Q): CA 54.397 54.397 54.442 -0.045 RESID 41 (Q): CB 35.290 35.290 33.100 2.190 RESID 41 (Q): H 8.420 8.420 7.481 0.939 RESID 42 (T): N 111.706 111.706 117.316 -5.610 RESID 42 (T): HA 4.038 4.038 4.218 -0.180 RESID 42 (T): CA 63.082 63.082 64.131 -1.049 RESID 42 (T): CB 69.264 69.264 69.321 -0.057 RESID 42 (T): H 8.205 8.205 8.610 -0.405 RESID 43 (R): N 126.367 126.367 126.054 0.313 RESID 43 (R): HA 4.149 4.149 3.966 0.183 RESID 43 (R): CA 57.433 57.433 57.518 -0.085 RESID 43 (R): CB 28.927 28.927 29.834 -0.906 RESID 43 (R): H 8.885 8.885 8.499 0.386 RESID 44 (G): N 116.299 116.299 114.393 1.906 RESID 44 (G): CA 44.876 44.876 44.478 0.398 RESID 44 (G): H 9.999 9.999 8.915 1.084 RESID 45 (S): N 117.374 117.374 116.234 1.140 RESID 45 (S): HA 4.316 4.316 4.526 -0.210 RESID 45 (S): CA 59.967 59.967 58.156 1.811 RESID 45 (S): CB 63.866 63.866 64.045 -0.179 RESID 45 (S): H 8.034 8.034 7.926 0.108 RESID 46 (K): N 124.024 124.024 122.687 1.337 RESID 46 (K): HA 4.257 4.257 4.436 -0.179 RESID 46 (K): CA 56.302 56.302 55.390 0.912 RESID 46 (K): CB 32.677 32.677 33.270 -0.593 RESID 46 (K): H 8.560 8.560 8.299 0.261 RESID 47 (S): N 119.851 119.851 116.012 3.839 RESID 47 (S): HA 4.824 4.824 4.713 0.111 RESID 47 (S): CA 57.920 57.920 57.725 0.195 RESID 47 (S): CB 63.770 63.770 62.314 1.456 RESID 47 (S): H 8.663 8.663 8.417 0.246 RESID 48 (I): N 124.054 124.054 126.270 -2.216 RESID 48 (I): HA 4.357 4.357 4.045 0.312 RESID 48 (I): CA 60.112 60.112 61.588 -1.476 RESID 48 (I): CB 41.097 41.097 38.167 2.930 RESID 48 (I): H 8.619 8.619 8.037 0.582 RESID 49 (V): N 128.260 128.260 128.360 -0.100 RESID 49 (V): HA 4.732 4.732 4.608 0.124 RESID 49 (V): CA 62.012 62.012 61.819 0.193 RESID 49 (V): CB 32.611 32.611 31.695 0.916 RESID 49 (V): H 8.498 8.498 8.597 -0.099 RESID 50 (I): N 127.715 127.715 129.956 -2.241 RESID 50 (I): HA 4.503 4.503 4.366 0.137 RESID 50 (I): CA 61.490 61.490 60.429 1.061 RESID 50 (I): CB 40.463 40.463 38.990 1.473 RESID 50 (I): H 9.236 9.236 9.129 0.107 RESID 51 (K): N 127.422 127.422 126.915 0.507 RESID 51 (K): HA 4.660 4.660 4.850 -0.190 RESID 51 (K): CA 55.550 55.550 55.868 -0.318 RESID 51 (K): CB 33.943 33.943 34.094 -0.151 RESID 51 (K): H 9.673 9.673 7.877 1.796 RESID 52 (N): N 117.981 117.981 119.304 -1.323 RESID 52 (N): HA 2.748 2.748 3.888 -1.140 RESID 52 (N): CA 55.167 55.167 55.811 -0.644 RESID 52 (N): CB 36.383 36.383 37.872 -1.489 RESID 52 (N): H 8.119 8.119 9.008 -0.889 RESID 53 (T): N 105.425 105.425 112.909 -7.484 RESID 53 (T): HA 4.218 4.218 4.242 -0.024 RESID 53 (T): CA 60.619 60.619 63.527 -2.908 RESID 53 (T): CB 69.221 69.221 69.055 0.166 RESID 53 (T): H 6.908 6.908 8.083 -1.175 RESID 54 (D): N 125.547 125.547 124.219 1.328 RESID 54 (D): HA 4.966 4.966 4.754 0.212 RESID 54 (D): CA 53.513 53.513 54.339 -0.826 RESID 54 (D): CB 39.956 39.956 39.478 0.478 RESID 54 (D): H 7.811 7.811 7.696 0.115 RESID 55 (E): N 123.946 123.946 121.861 2.085 RESID 55 (E): HA 3.823 3.823 3.811 0.012 RESID 55 (E): CA 60.124 60.124 59.394 0.730 RESID 55 (E): CB 29.932 29.932 29.737 0.195 RESID 55 (E): H 7.919 7.919 7.812 0.107 RESID 56 (N): N 115.295 115.295 118.112 -2.817 RESID 56 (N): HA 4.554 4.554 4.454 0.100 RESID 56 (N): CA 56.108 56.108 55.786 0.322 RESID 56 (N): CB 38.267 38.267 38.197 0.070 RESID 56 (N): H 8.728 8.728 8.485 0.243 RESID 57 (L): N 120.223 120.223 119.260 0.963 RESID 57 (L): HA 4.235 4.235 4.365 -0.130 RESID 57 (L): CA 57.589 57.589 57.144 0.445 RESID 57 (L): CB 42.912 42.912 42.070 0.842 RESID 57 (L): H 7.621 7.621 7.524 0.097 RESID 58 (I): N 120.489 120.489 119.572 0.917 RESID 58 (I): HA 3.536 3.536 3.698 -0.162 RESID 58 (I): CA 66.339 66.339 64.994 1.345 RESID 58 (I): CB 38.393 38.393 37.667 0.726 RESID 58 (I): H 8.461 8.461 7.952 0.509 RESID 59 (N): N 114.873 114.873 114.980 -0.107 RESID 59 (N): HA 4.478 4.478 4.499 -0.021 RESID 59 (N): CA 54.955 54.955 54.498 0.457 RESID 59 (N): CB 38.035 38.035 38.074 -0.039 RESID 59 (N): H 7.958 7.958 7.900 0.058 RESID 60 (H): N 115.059 115.059 115.722 -0.663 RESID 60 (H): HA 4.768 4.768 4.527 0.241 RESID 60 (H): CA 56.337 56.337 58.107 -1.770 RESID 60 (H): CB 29.816 29.816 30.786 -0.970 RESID 60 (H): H 7.633 7.633 7.306 0.327 RESID 61 (S): N 115.447 115.447 113.935 1.512 RESID 61 (S): HA 5.135 5.135 4.945 0.190 RESID 61 (S): CA 56.072 56.072 55.853 0.219 RESID 61 (S): CB 63.806 63.806 63.837 -0.031 RESID 61 (S): H 7.849 7.849 7.575 0.274 RESID 62 (K): N 132.090 132.090 130.486 1.604 RESID 62 (K): HA 4.044 4.044 4.250 -0.206 RESID 62 (K): CA 59.545 59.545 59.390 0.155 RESID 62 (K): CB 31.539 31.539 32.252 -0.713 RESID 62 (K): H 9.021 9.021 8.925 0.096 RESID 63 (L): N 118.793 118.793 118.933 -0.140 RESID 63 (L): HA 4.126 4.126 4.056 0.070 RESID 63 (L): CA 57.650 57.650 57.858 -0.208 RESID 63 (L): CB 41.779 41.779 41.698 0.081 RESID 63 (L): H 8.567 8.567 8.143 0.424 RESID 64 (A): N 118.752 118.752 120.823 -2.071 RESID 64 (A): HA 3.620 3.620 3.898 -0.278 RESID 64 (A): CA 55.057 55.057 55.285 -0.228 RESID 64 (A): CB 18.585 18.585 18.304 0.281 RESID 64 (A): H 7.645 7.645 7.574 0.071 RESID 65 (Q): N 115.176 115.176 117.962 -2.786 RESID 65 (Q): HA 3.946 3.946 4.000 -0.054 RESID 65 (Q): CA 59.257 59.257 59.225 0.032 RESID 65 (Q): CB 28.600 28.600 28.521 0.079 RESID 65 (Q): H 8.539 8.539 7.963 0.576 RESID 66 (Q): N 115.801 115.801 118.588 -2.787 RESID 66 (Q): HA 4.066 4.066 4.091 -0.025 RESID 66 (Q): CA 58.560 58.560 58.522 0.038 RESID 66 (Q): CB 29.497 29.497 28.402 1.095 RESID 66 (Q): H 8.125 8.125 7.782 0.343 RESID 67 (I): N 119.874 119.874 120.328 -0.454 RESID 67 (I): HA 3.337 3.337 3.538 -0.201 RESID 67 (I): CA 66.043 66.043 65.430 0.613 RESID 67 (I): CB 36.918 36.918 37.714 -0.796 RESID 67 (I): H 8.281 8.281 8.009 0.272 RESID 68 (F): N 114.873 114.873 117.397 -2.524 RESID 68 (F): HA 4.495 4.495 4.465 0.030 RESID 68 (F): CA 60.691 60.691 61.467 -0.776 RESID 68 (F): CB 37.648 37.648 38.686 -1.038 RESID 68 (F): H 8.255 8.255 8.013 0.242 RESID 69 (L): N 117.763 117.763 119.515 -1.752 RESID 69 (L): HA 4.295 4.295 4.077 0.218 RESID 69 (L): CA 57.336 57.336 57.515 -0.179 RESID 69 (L): CB 43.128 43.128 42.039 1.089 RESID 69 (L): H 7.747 7.747 7.906 -0.159 RESID 70 (Q): N 115.040 115.040 117.022 -1.982 RESID 70 (Q): HA 4.312 4.312 4.151 0.161 RESID 70 (Q): CA 57.230 57.230 57.789 -0.559 RESID 70 (Q): CB 30.022 30.022 29.942 0.080 RESID 70 (Q): H 8.308 8.308 8.142 0.166 RESID 71 (C): N 115.881 115.881 117.906 -2.025 RESID 71 (C): HA 4.958 4.958 4.837 0.121 RESID 71 (C): CA 55.401 55.401 55.910 -0.509 RESID 71 (C): CB 28.735 28.735 30.203 -1.468 RESID 71 (C): H 8.242 8.242 7.725 0.517 RESID 72 (P): HA 4.563 4.563 4.654 -0.091 RESID 72 (P): CA 64.009 64.009 63.386 0.623 RESID 72 (P): CB 31.411 31.411 31.419 -0.008 RESID 73 (G): N 106.975 106.975 107.741 -0.766 RESID 73 (G): CA 45.278 45.278 44.743 0.535 RESID 73 (G): H 8.657 8.657 7.520 1.137 RESID 74 (V): N 119.448 119.448 122.848 -3.400 RESID 74 (V): HA 3.980 3.980 3.851 0.129 RESID 74 (V): CA 63.801 63.801 62.919 0.882 RESID 74 (V): CB 31.500 31.500 30.502 0.998 RESID 74 (V): H 7.747 7.747 7.244 0.503 RESID 75 (E): N 129.063 129.063 126.475 2.588 RESID 75 (E): HA 4.467 4.467 4.269 0.198 RESID 75 (E): CA 58.030 58.030 57.858 0.172 RESID 75 (E): CB 31.612 31.612 30.884 0.728 RESID 75 (E): H 8.994 8.994 8.440 0.554 RESID 76 (S): N 110.068 110.068 113.511 -3.443 RESID 76 (S): HA 5.283 5.283 5.347 -0.064 RESID 76 (S): CA 57.395 57.395 57.904 -0.509 RESID 76 (S): CB 65.281 65.281 66.102 -0.821 RESID 76 (S): H 8.306 8.306 8.064 0.242 RESID 77 (L): N 117.334 117.334 122.449 -5.115 RESID 77 (L): HA 5.401 5.401 4.945 0.456 RESID 77 (L): CA 53.581 53.581 54.125 -0.544 RESID 77 (L): CB 46.173 46.173 45.973 0.200 RESID 77 (L): H 9.250 9.250 9.011 0.239 RESID 78 (M): N 121.119 121.119 124.642 -3.523 RESID 78 (M): HA 5.367 5.367 4.816 0.551 RESID 78 (M): CA 53.966 53.966 54.622 -0.656 RESID 78 (M): CB 36.374 36.374 34.159 2.215 RESID 78 (M): H 9.333 9.333 8.933 0.400 RESID 79 (I): N 127.512 127.512 127.715 -0.203 RESID 79 (I): HA 3.992 3.992 4.327 -0.335 RESID 79 (I): CA 61.626 61.626 58.973 2.653 RESID 79 (I): CB 38.387 38.387 36.269 2.118 RESID 79 (I): H 9.396 9.396 8.603 0.793 RESID 80 (G): N 117.437 117.437 115.486 1.951 RESID 80 (G): CA 43.610 43.610 43.225 0.385 RESID 80 (G): H 7.916 7.916 7.888 0.028 RESID 81 (D): N 118.860 118.860 118.540 0.320 RESID 81 (D): HA 4.673 4.673 4.395 0.278 RESID 81 (D): CA 55.034 55.034 56.792 -1.758 RESID 81 (D): CB 39.674 39.674 41.218 -1.544 RESID 81 (D): H 7.983 7.983 8.563 -0.580 RESID 82 (D): N 118.682 118.682 117.064 1.618 RESID 82 (D): HA 4.819 4.819 4.702 0.117 RESID 82 (D): CA 52.138 52.138 55.256 -3.118 RESID 82 (D): CB 40.994 40.994 42.191 -1.197 RESID 82 (D): H 9.164 9.164 8.629 0.535 RESID 83 (F): N 110.898 110.898 111.594 -0.696 RESID 83 (F): HA 5.850 5.850 5.203 0.647 RESID 83 (F): CA 54.965 54.965 54.783 0.182 RESID 83 (F): CB 42.746 42.746 42.012 0.734 RESID 83 (F): H 6.887 6.887 7.309 -0.422 RESID 84 (L): N 121.119 121.119 121.742 -0.623 RESID 84 (L): HA 5.233 5.233 5.035 0.198 RESID 84 (L): CA 52.966 52.966 54.331 -1.365 RESID 84 (L): CB 47.408 47.408 45.335 2.073 RESID 84 (L): H 9.118 9.118 8.843 0.275 RESID 85 (T): N 125.430 125.430 126.048 -0.618 RESID 85 (T): HA 5.639 5.639 5.124 0.515 RESID 85 (T): CA 61.743 61.743 62.145 -0.402 RESID 85 (T): CB 69.835 69.835 69.552 0.283 RESID 85 (T): H 9.780 9.780 8.867 0.913 RESID 86 (I): N 126.778 126.778 128.414 -1.636 RESID 86 (I): HA 4.711 4.711 4.296 0.415 RESID 86 (I): CA 57.705 57.705 59.494 -1.789 RESID 86 (I): CB 39.344 39.344 37.303 2.041 RESID 86 (I): H 9.151 9.151 8.805 0.346 RESID 87 (N): N 124.785 124.785 126.493 -1.708 RESID 87 (N): HA 6.026 6.026 5.825 0.201 RESID 87 (N): CA 52.032 52.032 52.540 -0.508 RESID 87 (N): CB 39.679 39.679 41.183 -1.504 RESID 87 (N): H 8.680 8.680 8.796 -0.116 RESID 88 (K): N 122.617 122.617 121.591 1.026 RESID 88 (K): HA 5.239 5.239 4.931 0.308 RESID 88 (K): CA 53.514 53.514 54.688 -1.174 RESID 88 (K): CB 36.255 36.255 35.657 0.598 RESID 88 (K): H 9.361 9.361 8.785 0.576 RESID 89 (D): N 121.211 121.211 120.719 0.492 RESID 89 (D): HA 4.461 4.461 4.483 -0.022 RESID 89 (D): CA 53.895 53.895 54.375 -0.480 RESID 89 (D): CB 42.744 42.744 42.698 0.046 RESID 89 (D): H 8.454 8.454 8.228 0.226 RESID 90 (R): N 124.551 124.551 125.398 -0.847 RESID 90 (R): HA 4.074 4.074 3.977 0.097 RESID 90 (R): CA 58.109 58.109 58.028 0.081 RESID 90 (R): CB 29.895 29.895 29.729 0.166 RESID 90 (R): H 8.475 8.475 8.669 -0.194 RESID 91 (M): N 115.821 115.821 116.746 -0.925 RESID 91 (M): HA 4.424 4.424 4.175 0.249 RESID 91 (M): CA 55.206 55.206 56.029 -0.823 RESID 91 (M): CB 31.307 31.307 32.584 -1.277 RESID 91 (M): H 8.725 8.725 7.651 1.074 RESID 92 (V): N 119.922 119.922 116.874 3.048 RESID 92 (V): HA 4.106 4.106 3.941 0.165 RESID 92 (V): CA 61.058 61.058 61.218 -0.160 RESID 92 (V): CB 33.144 33.144 33.007 0.137 RESID 92 (V): H 7.348 7.348 7.243 0.105 RESID 93 (H): N 125.619 125.619 122.434 3.185 RESID 93 (H): HA 4.596 4.596 4.748 -0.152 RESID 93 (H): CA 55.394 55.394 55.524 -0.130 RESID 93 (H): CB 31.658 31.658 32.484 -0.826 RESID 93 (H): H 8.851 8.851 8.429 0.422 RESID 94 (W): HA 5.000 5.000 4.501 0.499 RESID 94 (W): CA 60.000 60.000 60.745 -0.745 RESID 94 (W): CB 30.000 30.000 29.264 0.736 RESID 95 (N): HA 4.697 4.697 4.518 0.179 RESID 95 (N): CA 56.027 56.027 55.949 0.078 RESID 95 (N): CB 37.151 37.151 37.804 -0.653 RESID 96 (S): N 113.047 113.047 113.950 -0.903 RESID 96 (S): HA 4.628 4.628 4.422 0.206 RESID 96 (S): CA 60.183 60.183 60.817 -0.634 RESID 96 (S): CB 63.901 63.901 64.087 -0.186 RESID 96 (S): H 8.064 8.064 7.746 0.318 RESID 97 (I): N 116.621 116.621 120.531 -3.910 RESID 97 (I): HA 4.642 4.642 4.129 0.513 RESID 97 (I): CA 62.778 62.778 63.190 -0.411 RESID 97 (I): CB 42.427 42.427 38.283 4.144 RESID 97 (I): H 7.705 7.705 7.235 0.470 RESID 98 (K): N 120.198 120.198 121.558 -1.360 RESID 98 (K): HA 4.257 4.257 4.320 -0.063 RESID 98 (K): CA 62.713 62.713 62.239 0.474 RESID 98 (K): CB 30.973 30.973 30.978 -0.005 RESID 98 (K): H 9.132 9.132 8.390 0.742 RESID 99 (P): HA 4.284 4.284 4.296 -0.012 RESID 99 (P): CA 66.334 66.334 66.088 0.246 RESID 99 (P): CB 30.401 30.401 30.997 -0.596 RESID 100 (E): N 117.097 117.097 118.527 -1.430 RESID 100 (E): HA 4.152 4.152 4.117 0.035 RESID 100 (E): CA 58.819 58.819 58.706 0.113 RESID 100 (E): CB 29.416 29.416 28.738 0.679 RESID 100 (E): H 7.447 7.447 7.794 -0.347 RESID 101 (I): N 118.326 118.326 120.934 -2.608 RESID 101 (I): HA 3.364 3.364 3.463 -0.099 RESID 101 (I): CA 63.361 63.361 65.597 -2.236 RESID 101 (I): CB 35.849 35.849 37.463 -1.614 RESID 101 (I): H 7.896 7.896 7.885 0.011 RESID 102 (I): N 118.368 118.368 119.735 -1.367 RESID 102 (I): HA 3.408 3.408 3.477 -0.069 RESID 102 (I): CA 66.246 66.246 65.513 0.734 RESID 102 (I): CB 37.240 37.240 37.550 -0.309 RESID 102 (I): H 8.243 8.243 7.928 0.315 RESID 103 (D): N 122.381 122.381 119.731 2.650 RESID 103 (D): HA 4.378 4.378 4.366 0.012 RESID 103 (D): CA 57.982 57.982 57.117 0.865 RESID 103 (D): CB 41.534 41.534 40.911 0.623 RESID 103 (D): H 7.900 7.900 7.744 0.156 RESID 104 (L): N 119.007 119.007 120.099 -1.092 RESID 104 (L): HA 3.998 3.998 3.955 0.043 RESID 104 (L): CA 57.739 57.739 57.981 -0.242 RESID 104 (L): CB 42.142 42.142 41.867 0.275 RESID 104 (L): H 8.261 8.261 8.024 0.237 RESID 105 (L): N 120.443 120.443 118.659 1.784 RESID 105 (L): HA 3.987 3.987 4.025 -0.038 RESID 105 (L): CA 57.501 57.501 57.950 -0.449 RESID 105 (L): CB 42.087 42.087 41.078 1.009 RESID 105 (L): H 9.022 9.022 8.338 0.684 RESID 106 (T): N 114.821 114.821 115.874 -1.053 RESID 106 (T): HA 3.698 3.698 3.896 -0.198 RESID 106 (T): CA 67.610 67.610 67.503 0.107 RESID 106 (T): CB 68.325 68.325 68.649 -0.324 RESID 106 (T): H 8.273 8.273 7.675 0.598 RESID 107 (K): N 120.049 120.049 120.550 -0.501 RESID 107 (K): HA 3.907 3.907 3.649 0.258 RESID 107 (K): CA 59.455 59.455 59.316 0.139 RESID 107 (K): CB 32.362 32.362 31.657 0.705 RESID 107 (K): H 7.691 7.691 7.692 -0.001 RESID 108 (Q): N 118.375 118.375 120.261 -1.886 RESID 108 (Q): HA 4.018 4.018 4.090 -0.072 RESID 108 (Q): CA 57.983 57.983 58.851 -0.868 RESID 108 (Q): CB 27.655 27.655 28.763 -1.108 RESID 108 (Q): H 7.888 7.888 7.702 0.186 RESID 109 (L): N 118.066 118.066 117.189 0.877 RESID 109 (L): HA 4.182 4.182 4.347 -0.165 RESID 109 (L): CA 56.467 56.467 56.604 -0.137 RESID 109 (L): CB 41.810 41.810 41.773 0.037 RESID 109 (L): H 8.269 8.269 7.529 0.740 RESID 110 (A): N 120.909 120.909 120.884 0.025 RESID 110 (A): HA 4.032 4.032 4.042 -0.010 RESID 110 (A): CA 54.240 54.240 54.356 -0.116 RESID 110 (A): CB 18.667 18.667 18.803 -0.136 RESID 110 (A): H 8.171 8.171 7.643 0.528 RESID 111 (Y): N 114.611 114.611 115.600 -0.989 RESID 111 (Y): HA 4.642 4.642 4.820 -0.178 RESID 111 (Y): CA 57.927 57.927 57.809 0.118 RESID 111 (Y): CB 38.472 38.472 39.425 -0.953 RESID 111 (Y): H 7.763 7.763 7.715 0.048 RESID 112 (G): N 107.916 107.916 107.586 0.330 RESID 112 (G): CA 46.208 46.208 44.852 1.357 RESID 112 (G): H 7.941 7.941 7.778 0.163 RESID 113 (E): N 119.571 119.571 117.499 2.072 RESID 113 (E): HA 4.390 4.390 4.425 -0.035 RESID 113 (E): CA 56.025 56.025 56.727 -0.702 RESID 113 (E): CB 30.403 30.403 31.404 -1.001 RESID 113 (E): H 8.166 8.166 8.385 -0.219 RESID 114 (D): N 121.457 121.457 118.248 3.209 RESID 114 (D): HA 4.625 4.625 4.750 -0.125 RESID 114 (D): CA 55.075 55.075 54.144 0.931 RESID 114 (D): CB 40.997 40.997 42.283 -1.286 RESID 114 (D): H 8.560 8.560 7.994 0.566 RESID 115 (V): N 120.645 120.645 117.398 3.247 RESID 115 (V): HA 4.079 4.079 4.537 -0.458 RESID 115 (V): CA 63.518 63.518 62.340 1.178 RESID 115 (V): CB 31.833 31.833 34.154 -2.321 RESID 115 (V): H 8.659 8.659 8.274 0.385 RESID 116 (I): N 120.775 120.775 119.666 1.109 RESID 116 (I): HA 4.663 4.663 4.222 0.441 RESID 116 (I): CA 59.736 59.736 62.006 -2.270 RESID 116 (I): CB 39.798 39.798 38.168 1.630 RESID 116 (I): H 7.881 7.881 7.406 0.475 RESID 117 (S): N 121.192 121.192 113.099 8.093 RESID 117 (S): HA 4.641 4.641 4.780 -0.139 RESID 117 (S): CA 57.846 57.846 57.405 0.441 RESID 117 (S): CB 63.962 63.962 66.057 -2.095 RESID 117 (S): H 8.767 8.767 8.305 0.462 RESID 118 (K): N 124.317 124.317 118.953 5.364 RESID 118 (K): HA 4.356 4.356 4.684 -0.328 RESID 118 (K): CA 56.537 56.537 55.974 0.563 RESID 118 (K): CB 33.050 33.050 32.453 0.597 RESID 118 (K): H 8.633 8.633 8.507 0.126 N HA C CA CB H RESID 11 (M): -7.004 -0.094 ----- 0.235 0.906 -0.122 RESID 12 (N): -5.352 -0.098 ----- 0.774 -1.004 0.262 RESID 13 (S): -0.184 -0.258 ----- 0.550 -0.130 -0.059 RESID 14 (Q): -3.959 -0.229 ----- 1.069 -1.132 -0.047 RESID 15 (R): -1.601 -0.167 ----- 0.154 0.062 -0.539 RESID 16 (L): -4.583 0.100 ----- 0.515 0.608 -0.304 RESID 17 (I): -1.710 0.363 ----- -1.371 1.418 0.388 RESID 18 (H): -0.436 0.284 ----- -1.368 -0.080 0.754 RESID 19 (I): 2.275 0.580 ----- -1.461 -1.932 0.242 RESID 20 (K): 1.527 0.224 ----- -1.348 2.254 0.555 RESID 21 (T): -8.452 0.255 ----- -1.777 0.731 -0.244 RESID 22 (L): -2.660 -0.006 ----- 0.690 -0.647 0.626 RESID 23 (T): -0.950 0.037 ----- -0.600 0.506 -0.426 RESID 24 (T): -3.191 0.337 ----- 1.467 0.175 0.409 RESID 25 (P): ----- -0.058 ----- 1.455 0.322 ----- RESID 26 (N): -3.058 0.091 ----- -1.362 -1.185 0.156 RESID 27 (E): 1.484 0.131 ----- 1.395 -1.377 0.781 RESID 28 (N): 2.410 0.503 ----- -1.094 1.323 -0.239 RESID 29 (A): 2.808 0.540 ----- 0.793 -0.184 0.781 RESID 30 (L): 2.165 0.185 ----- -1.263 0.283 0.330 RESID 31 (K): -1.888 0.478 ----- -0.817 1.507 -0.020 RESID 32 (F): -0.597 0.014 ----- -0.326 -1.159 0.591 RESID 33 (L): -2.628 0.123 ----- 0.903 0.048 0.201 RESID 34 (S): -5.705 0.233 ----- -2.078 0.833 0.798 RESID 35 (T): 1.719 -0.011 ----- 0.913 0.153 0.231 RESID 36 (D): -2.346 0.408 ----- -0.424 0.677 0.233 RESID 37 (G): 0.309 ----- ----- 0.872 ----- 0.020 RESID 38 (E): -4.805 -0.004 ----- 1.061 0.363 -0.265 RESID 39 (M): -2.043 0.287 ----- -0.221 -0.053 0.114 RESID 40 (L): -4.455 0.046 ----- 0.506 0.245 0.038 RESID 41 (Q): -0.150 0.131 ----- -0.045 2.190 0.939 RESID 42 (T): -5.610 -0.180 ----- -1.049 -0.057 -0.405 RESID 43 (R): 0.313 0.183 ----- -0.085 -0.906 0.386 RESID 44 (G): 1.906 ----- ----- 0.398 ----- 1.084 RESID 45 (S): 1.140 -0.210 ----- 1.811 -0.179 0.108 RESID 46 (K): 1.337 -0.179 ----- 0.912 -0.593 0.261 RESID 47 (S): 3.839 0.111 ----- 0.195 1.456 0.246 RESID 48 (I): -2.216 0.312 ----- -1.476 2.930 0.582 RESID 49 (V): -0.100 0.124 ----- 0.193 0.916 -0.099 RESID 50 (I): -2.241 0.137 ----- 1.061 1.473 0.107 RESID 51 (K): 0.507 -0.190 ----- -0.318 -0.151 1.796 RESID 52 (N): -1.323 -1.140 ----- -0.644 -1.489 -0.889 RESID 53 (T): -7.484 -0.024 ----- -2.908 0.166 -1.175 RESID 54 (D): 1.328 0.212 ----- -0.826 0.478 0.115 RESID 55 (E): 2.085 0.012 ----- 0.730 0.195 0.107 RESID 56 (N): -2.817 0.100 ----- 0.322 0.070 0.243 RESID 57 (L): 0.963 -0.130 ----- 0.445 0.842 0.097 RESID 58 (I): 0.917 -0.162 ----- 1.345 0.726 0.509 RESID 59 (N): -0.107 -0.021 ----- 0.457 -0.039 0.058 RESID 60 (H): -0.663 0.241 ----- -1.770 -0.970 0.327 RESID 61 (S): 1.512 0.190 ----- 0.219 -0.031 0.274 RESID 62 (K): 1.604 -0.206 ----- 0.155 -0.713 0.096 RESID 63 (L): -0.140 0.070 ----- -0.208 0.081 0.424 RESID 64 (A): -2.071 -0.278 ----- -0.228 0.281 0.071 RESID 65 (Q): -2.786 -0.054 ----- 0.032 0.079 0.576 RESID 66 (Q): -2.787 -0.025 ----- 0.038 1.095 0.343 RESID 67 (I): -0.454 -0.201 ----- 0.613 -0.796 0.272 RESID 68 (F): -2.524 0.030 ----- -0.776 -1.038 0.242 RESID 69 (L): -1.752 0.218 ----- -0.179 1.089 -0.159 RESID 70 (Q): -1.982 0.161 ----- -0.559 0.080 0.166 RESID 71 (C): -2.025 0.121 ----- -0.509 -1.468 0.517 RESID 72 (P): ----- -0.091 ----- 0.623 -0.008 ----- RESID 73 (G): -0.766 ----- ----- 0.535 ----- 1.137 RESID 74 (V): -3.400 0.129 ----- 0.882 0.998 0.503 RESID 75 (E): 2.588 0.198 ----- 0.172 0.728 0.554 RESID 76 (S): -3.443 -0.064 ----- -0.509 -0.821 0.242 RESID 77 (L): -5.115 0.456 ----- -0.544 0.200 0.239 RESID 78 (M): -3.523 0.551 ----- -0.656 2.215 0.400 RESID 79 (I): -0.203 -0.335 ----- 2.653 2.118 0.793 RESID 80 (G): 1.951 ----- ----- 0.385 ----- 0.028 RESID 81 (D): 0.320 0.278 ----- -1.758 -1.544 -0.580 RESID 82 (D): 1.618 0.117 ----- -3.118 -1.197 0.535 RESID 83 (F): -0.696 0.647 ----- 0.182 0.734 -0.422 RESID 84 (L): -0.623 0.198 ----- -1.365 2.073 0.275 RESID 85 (T): -0.618 0.515 ----- -0.402 0.283 0.913 RESID 86 (I): -1.636 0.415 ----- -1.789 2.041 0.346 RESID 87 (N): -1.708 0.201 ----- -0.508 -1.504 -0.116 RESID 88 (K): 1.026 0.308 ----- -1.174 0.598 0.576 RESID 89 (D): 0.492 -0.022 ----- -0.480 0.046 0.226 RESID 90 (R): -0.847 0.097 ----- 0.081 0.166 -0.194 RESID 91 (M): -0.925 0.249 ----- -0.823 -1.277 1.074 RESID 92 (V): 3.048 0.165 ----- -0.160 0.137 0.105 RESID 93 (H): 3.185 -0.152 ----- -0.130 -0.826 0.422 RESID 94 (W): ----- 0.499 ----- -0.745 0.736 ----- RESID 95 (N): ----- 0.179 ----- 0.078 -0.653 ----- RESID 96 (S): -0.903 0.206 ----- -0.634 -0.186 0.318 RESID 97 (I): -3.910 0.513 ----- -0.411 4.144 0.470 RESID 98 (K): -1.360 -0.063 ----- 0.474 -0.005 0.742 RESID 99 (P): ----- -0.012 ----- 0.246 -0.596 ----- RESID 100 (E): -1.430 0.035 ----- 0.113 0.679 -0.347 RESID 101 (I): -2.608 -0.099 ----- -2.236 -1.614 0.011 RESID 102 (I): -1.367 -0.069 ----- 0.734 -0.309 0.315 RESID 103 (D): 2.650 0.012 ----- 0.865 0.623 0.156 RESID 104 (L): -1.092 0.043 ----- -0.242 0.275 0.237 RESID 105 (L): 1.784 -0.038 ----- -0.449 1.009 0.684 RESID 106 (T): -1.053 -0.198 ----- 0.107 -0.324 0.598 RESID 107 (K): -0.501 0.258 ----- 0.139 0.705 -0.001 RESID 108 (Q): -1.886 -0.072 ----- -0.868 -1.108 0.186 RESID 109 (L): 0.877 -0.165 ----- -0.137 0.037 0.740 RESID 110 (A): 0.025 -0.010 ----- -0.116 -0.136 0.528 RESID 111 (Y): -0.989 -0.178 ----- 0.118 -0.953 0.048 RESID 112 (G): 0.330 ----- ----- 1.357 ----- 0.163 RESID 113 (E): 2.072 -0.035 ----- -0.702 -1.001 -0.219 RESID 114 (D): 3.209 -0.125 ----- 0.931 -1.286 0.566 RESID 115 (V): 3.247 -0.458 ----- 1.178 -2.321 0.385 RESID 116 (I): 1.109 0.441 ----- -2.270 1.630 0.475 RESID 117 (S): 8.093 -0.139 ----- 0.441 -2.095 0.462 RESID 118 (K): 5.364 -0.328 ----- 0.563 0.597 0.126 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 103 Average Difference: 0.702 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 104 Average Difference: -0.075 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 108 Average Difference: 0.131 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 103 Average Difference: -0.119 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 103 Average Difference: -0.254 +/- 0.425 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.796 -0.116 RESID 11 (M): N 120.918 120.918 121.155 -0.237 RESID 11 (M): HA 4.435 4.435 4.734 -0.299 RESID 11 (M): CA 55.736 55.736 55.681 0.056 RESID 11 (M): CB 32.501 32.501 33.606 -1.105 RESID 11 (M): H 8.289 8.289 8.499 -0.210 RESID 12 (N): N 120.356 120.356 122.392 -2.036 RESID 12 (N): HA 4.758 4.758 4.813 -0.055 RESID 12 (N): CA 53.488 53.488 54.036 -0.548 RESID 12 (N): CB 38.576 38.576 39.895 -1.319 RESID 12 (N): H 8.583 8.583 8.435 0.148 RESID 13 (S): N 116.582 116.582 118.286 -1.704 RESID 13 (S): HA 4.378 4.378 4.596 -0.218 RESID 13 (S): CA 58.842 58.842 58.799 0.043 RESID 13 (S): CB 63.403 63.403 63.604 -0.201 RESID 13 (S): H 8.319 8.319 8.733 -0.414 RESID 14 (Q): N 121.369 121.369 120.155 1.214 RESID 14 (Q): HA 4.318 4.318 4.465 -0.147 RESID 14 (Q): CA 56.099 56.099 55.566 0.533 RESID 14 (Q): CB 28.944 28.944 29.747 -0.803 RESID 14 (Q): H 8.365 8.365 7.881 0.484 RESID 15 (R): N 121.565 121.565 121.863 -0.298 RESID 15 (R): HA 4.314 4.314 4.490 -0.176 RESID 15 (R): CA 55.888 55.888 55.412 0.476 RESID 15 (R): CB 30.427 30.427 30.769 -0.342 RESID 15 (R): H 8.084 8.084 8.301 -0.217 RESID 16 (L): N 123.810 123.810 121.789 2.021 RESID 16 (L): HA 4.343 4.343 4.661 -0.318 RESID 16 (L): CA 54.640 54.640 52.532 2.108 RESID 16 (L): CB 42.062 42.062 43.932 -1.870 RESID 16 (L): H 8.254 8.254 8.064 0.190 RESID 17 (I): N 122.996 122.996 119.947 3.049 RESID 17 (I): HA 4.154 4.154 4.067 0.087 RESID 17 (I): CA 60.214 60.214 61.054 -0.840 RESID 17 (I): CB 38.784 38.784 37.751 1.033 RESID 17 (I): H 8.006 8.006 8.177 -0.171 RESID 18 (H): N 126.123 126.123 127.572 -1.449 RESID 18 (H): HA 4.845 4.845 4.592 0.253 RESID 18 (H): CA 55.205 55.205 56.436 -1.231 RESID 18 (H): CB 30.197 30.197 30.544 -0.347 RESID 18 (H): H 9.025 9.025 8.192 0.833 RESID 19 (I): N 124.783 124.783 123.172 1.611 RESID 19 (I): HA 4.990 4.990 4.605 0.385 RESID 19 (I): CA 57.508 57.508 58.808 -1.300 RESID 19 (I): CB 38.350 38.350 39.861 -1.511 RESID 19 (I): H 8.485 8.485 8.523 -0.038 RESID 20 (K): N 128.184 128.184 128.496 -0.312 RESID 20 (K): HA 4.759 4.759 4.603 0.156 RESID 20 (K): CA 54.129 54.129 55.198 -1.069 RESID 20 (K): CB 35.641 35.641 34.886 0.755 RESID 20 (K): H 9.253 9.253 9.028 0.225 RESID 21 (T): N 114.649 114.649 120.694 -6.045 RESID 21 (T): HA 4.930 4.930 4.630 0.300 RESID 21 (T): CA 60.191 60.191 62.364 -2.173 RESID 21 (T): CB 69.966 69.966 69.003 0.963 RESID 21 (T): H 8.232 8.232 8.415 -0.183 RESID 22 (L): N 125.973 125.973 129.006 -3.033 RESID 22 (L): HA 4.679 4.679 4.652 0.027 RESID 22 (L): CA 53.753 53.753 53.436 0.317 RESID 22 (L): CB 45.134 45.134 45.121 0.013 RESID 22 (L): H 9.156 9.156 8.744 0.412 RESID 23 (T): N 112.582 112.582 113.795 -1.213 RESID 23 (T): HA 4.281 4.281 4.375 -0.094 RESID 23 (T): CA 61.474 61.474 61.471 0.003 RESID 23 (T): CB 69.759 69.759 69.590 0.169 RESID 23 (T): H 7.912 7.912 8.314 -0.402 RESID 24 (T): N 112.952 112.952 114.651 -1.699 RESID 24 (T): HA 5.040 5.040 4.878 0.162 RESID 24 (T): CA 60.000 60.000 58.662 1.338 RESID 24 (T): CB 69.872 69.872 69.185 0.687 RESID 24 (T): H 8.793 8.793 8.331 0.462 RESID 25 (P): HA 4.445 4.445 4.540 -0.095 RESID 25 (P): CA 64.322 64.322 62.952 1.370 RESID 25 (P): CB 31.580 31.580 30.056 1.524 RESID 26 (N): N 115.534 115.534 119.114 -3.580 RESID 26 (N): HA 4.935 4.935 4.749 0.186 RESID 26 (N): CA 51.037 51.037 52.611 -1.574 RESID 26 (N): CB 39.722 39.722 41.245 -1.524 RESID 26 (N): H 7.774 7.774 7.728 0.046 RESID 27 (E): N 127.099 127.099 122.612 4.487 RESID 27 (E): HA 4.410 4.410 4.356 0.054 RESID 27 (E): CA 58.958 58.958 58.596 0.361 RESID 27 (E): CB 29.105 29.105 30.177 -1.072 RESID 27 (E): H 9.428 9.428 8.851 0.577 RESID 28 (N): N 115.176 115.176 119.417 -4.241 RESID 28 (N): HA 4.986 4.986 4.883 0.103 RESID 28 (N): CA 53.784 53.784 53.016 0.768 RESID 28 (N): CB 38.545 38.545 39.217 -0.672 RESID 28 (N): H 8.591 8.591 8.534 0.056 RESID 29 (A): N 123.317 123.317 121.236 2.081 RESID 29 (A): HA 6.376 6.376 5.744 0.632 RESID 29 (A): CA 51.310 51.310 50.746 0.564 RESID 29 (A): CB 22.158 22.158 21.918 0.240 RESID 29 (A): H 8.210 8.210 7.439 0.771 RESID 30 (L): N 124.426 124.426 123.925 0.501 RESID 30 (L): HA 4.508 4.508 4.412 0.096 RESID 30 (L): CA 53.660 53.660 53.758 -0.098 RESID 30 (L): CB 46.551 46.551 45.993 0.558 RESID 30 (L): H 8.550 8.550 8.088 0.462 RESID 31 (K): N 123.555 123.555 125.511 -1.956 RESID 31 (K): HA 5.139 5.139 4.712 0.427 RESID 31 (K): CA 55.083 55.083 55.230 -0.147 RESID 31 (K): CB 35.171 35.171 33.763 1.408 RESID 31 (K): H 8.169 8.169 7.878 0.291 RESID 32 (F): N 124.529 124.529 124.955 -0.426 RESID 32 (F): HA 4.975 4.975 5.236 -0.261 RESID 32 (F): CA 56.474 56.474 56.443 0.031 RESID 32 (F): CB 40.077 40.077 40.848 -0.771 RESID 32 (F): H 9.634 9.634 8.958 0.676 RESID 33 (L): N 122.712 122.712 125.974 -3.262 RESID 33 (L): HA 5.064 5.064 4.902 0.162 RESID 33 (L): CA 54.387 54.387 53.613 0.774 RESID 33 (L): CB 45.826 45.826 45.025 0.801 RESID 33 (L): H 9.174 9.174 9.133 0.041 RESID 34 (S): N 117.120 117.120 122.250 -5.130 RESID 34 (S): HA 5.116 5.116 4.472 0.644 RESID 34 (S): CA 56.626 56.626 59.273 -2.647 RESID 34 (S): CB 64.053 64.053 63.339 0.714 RESID 34 (S): H 8.979 8.979 8.412 0.567 RESID 35 (T): N 117.097 117.097 121.661 -4.564 RESID 35 (T): HA 4.460 4.460 4.605 -0.145 RESID 35 (T): CA 62.944 62.944 61.609 1.335 RESID 35 (T): CB 69.779 69.779 69.271 0.508 RESID 35 (T): H 8.646 8.646 8.290 0.356 RESID 36 (D): N 120.039 120.039 120.982 -0.943 RESID 36 (D): HA 4.855 4.855 4.691 0.164 RESID 36 (D): CA 54.741 54.741 55.108 -0.367 RESID 36 (D): CB 41.519 41.519 42.548 -1.029 RESID 36 (D): H 8.711 8.711 7.593 1.118 RESID 37 (G): N 107.015 107.015 106.271 0.744 RESID 37 (G): CA 45.629 45.629 45.303 0.326 RESID 37 (G): H 8.020 8.020 7.873 0.147 RESID 38 (E): N 120.021 120.021 122.550 -2.529 RESID 38 (E): HA 4.278 4.278 4.606 -0.328 RESID 38 (E): CA 57.143 57.143 55.139 2.004 RESID 38 (E): CB 29.317 29.317 28.965 0.352 RESID 38 (E): H 8.101 8.101 8.169 -0.068 RESID 39 (M): N 121.372 121.372 125.486 -4.114 RESID 39 (M): HA 4.799 4.799 4.695 0.104 RESID 39 (M): CA 54.229 54.229 55.943 -1.714 RESID 39 (M): CB 33.392 33.392 33.350 0.042 RESID 39 (M): H 8.571 8.571 8.540 0.031 RESID 40 (L): N 121.913 121.913 124.285 -2.372 RESID 40 (L): HA 4.259 4.259 4.296 -0.037 RESID 40 (L): CA 57.144 57.144 57.278 -0.134 RESID 40 (L): CB 42.426 42.426 42.359 0.067 RESID 40 (L): H 8.572 8.572 8.514 0.058 RESID 41 (Q): N 114.647 114.647 115.447 -0.800 RESID 41 (Q): HA 4.668 4.668 4.521 0.147 RESID 41 (Q): CA 54.397 54.397 55.599 -1.202 RESID 41 (Q): CB 35.290 35.290 31.767 3.523 RESID 41 (Q): H 8.420 8.420 7.945 0.475 RESID 42 (T): N 111.706 111.706 113.790 -2.084 RESID 42 (T): HA 4.038 4.038 4.579 -0.541 RESID 42 (T): CA 63.082 63.082 61.885 1.197 RESID 42 (T): CB 69.264 69.264 71.645 -2.381 RESID 42 (T): H 8.205 8.205 7.833 0.372 RESID 43 (R): N 126.367 126.367 124.026 2.341 RESID 43 (R): HA 4.149 4.149 4.309 -0.160 RESID 43 (R): CA 57.433 57.433 55.680 1.753 RESID 43 (R): CB 28.927 28.927 29.698 -0.771 RESID 43 (R): H 8.885 8.885 8.688 0.197 RESID 44 (G): N 116.299 116.299 111.349 4.950 RESID 44 (G): CA 44.876 44.876 45.283 -0.407 RESID 44 (G): H 9.999 9.999 8.871 1.128 RESID 45 (S): N 117.374 117.374 115.668 1.706 RESID 45 (S): HA 4.316 4.316 4.598 -0.282 RESID 45 (S): CA 59.967 59.967 57.913 2.054 RESID 45 (S): CB 63.866 63.866 64.620 -0.753 RESID 45 (S): H 8.034 8.034 8.009 0.025 RESID 46 (K): N 124.024 124.024 123.230 0.794 RESID 46 (K): HA 4.257 4.257 4.442 -0.185 RESID 46 (K): CA 56.302 56.302 55.819 0.483 RESID 46 (K): CB 32.677 32.677 33.399 -0.722 RESID 46 (K): H 8.560 8.560 8.387 0.173 RESID 47 (S): N 119.851 119.851 119.948 -0.097 RESID 47 (S): HA 4.824 4.824 4.585 0.239 RESID 47 (S): CA 57.920 57.920 58.944 -1.024 RESID 47 (S): CB 63.770 63.770 63.401 0.369 RESID 47 (S): H 8.663 8.663 8.635 0.028 RESID 48 (I): N 124.054 124.054 126.866 -2.812 RESID 48 (I): HA 4.357 4.357 4.197 0.160 RESID 48 (I): CA 60.112 60.112 61.288 -1.176 RESID 48 (I): CB 41.097 41.097 39.060 2.037 RESID 48 (I): H 8.619 8.619 8.080 0.539 RESID 49 (V): N 128.260 128.260 127.816 0.444 RESID 49 (V): HA 4.732 4.732 4.725 0.007 RESID 49 (V): CA 62.012 62.012 61.466 0.546 RESID 49 (V): CB 32.611 32.611 32.124 0.486 RESID 49 (V): H 8.498 8.498 8.516 -0.018 RESID 50 (I): N 127.715 127.715 130.420 -2.705 RESID 50 (I): HA 4.503 4.503 4.292 0.211 RESID 50 (I): CA 61.490 61.490 60.709 0.781 RESID 50 (I): CB 40.463 40.463 37.855 2.608 RESID 50 (I): H 9.236 9.236 9.086 0.150 RESID 51 (K): N 127.422 127.422 128.334 -0.912 RESID 51 (K): HA 4.660 4.660 4.467 0.193 RESID 51 (K): CA 55.550 55.550 56.240 -0.690 RESID 51 (K): CB 33.943 33.943 33.199 0.744 RESID 51 (K): H 9.673 9.673 8.697 0.976 RESID 52 (N): N 117.981 117.981 121.880 -3.899 RESID 52 (N): HA 2.748 2.748 3.441 -0.693 RESID 52 (N): CA 55.167 55.167 55.123 0.044 RESID 52 (N): CB 36.383 36.383 37.537 -1.154 RESID 52 (N): H 8.119 8.119 8.838 -0.719 RESID 53 (T): N 105.425 105.425 112.323 -6.898 RESID 53 (T): HA 4.218 4.218 4.174 0.044 RESID 53 (T): CA 60.619 60.619 63.034 -2.415 RESID 53 (T): CB 69.221 69.221 69.303 -0.082 RESID 53 (T): H 6.908 6.908 7.996 -1.088 RESID 54 (D): N 125.547 125.547 122.955 2.592 RESID 54 (D): HA 4.966 4.966 4.776 0.190 RESID 54 (D): CA 53.513 53.513 52.444 1.069 RESID 54 (D): CB 39.956 39.956 40.927 -0.971 RESID 54 (D): H 7.811 7.811 7.338 0.473 RESID 55 (E): N 123.946 123.946 125.911 -1.965 RESID 55 (E): HA 3.823 3.823 3.895 -0.072 RESID 55 (E): CA 60.124 60.124 59.400 0.724 RESID 55 (E): CB 29.932 29.932 28.926 1.006 RESID 55 (E): H 7.919 7.919 8.171 -0.252 RESID 56 (N): N 115.295 115.295 119.017 -3.722 RESID 56 (N): HA 4.554 4.554 4.489 0.065 RESID 56 (N): CA 56.108 56.108 56.332 -0.224 RESID 56 (N): CB 38.267 38.267 38.273 -0.006 RESID 56 (N): H 8.728 8.728 7.686 1.042 RESID 57 (L): N 120.223 120.223 119.639 0.584 RESID 57 (L): HA 4.235 4.235 3.832 0.403 RESID 57 (L): CA 57.589 57.589 57.864 -0.275 RESID 57 (L): CB 42.912 42.912 41.885 1.027 RESID 57 (L): H 7.621 7.621 8.020 -0.399 RESID 58 (I): N 120.489 120.489 119.855 0.634 RESID 58 (I): HA 3.536 3.536 3.816 -0.280 RESID 58 (I): CA 66.339 66.339 65.212 1.127 RESID 58 (I): CB 38.393 38.393 37.809 0.584 RESID 58 (I): H 8.461 8.461 7.629 0.832 RESID 59 (N): N 114.873 114.873 117.618 -2.745 RESID 59 (N): HA 4.478 4.478 4.547 -0.069 RESID 59 (N): CA 54.955 54.955 55.684 -0.730 RESID 59 (N): CB 38.035 38.035 38.321 -0.285 RESID 59 (N): H 7.958 7.958 8.310 -0.352 RESID 60 (H): N 115.059 115.059 114.243 0.816 RESID 60 (H): HA 4.768 4.768 4.546 0.222 RESID 60 (H): CA 56.337 56.337 57.054 -0.717 RESID 60 (H): CB 29.816 29.816 30.652 -0.836 RESID 60 (H): H 7.633 7.633 7.832 -0.199 RESID 61 (S): N 115.447 115.447 113.393 2.054 RESID 61 (S): HA 5.135 5.135 5.057 0.078 RESID 61 (S): CA 56.072 56.072 56.258 -0.186 RESID 61 (S): CB 63.806 63.806 64.764 -0.958 RESID 61 (S): H 7.849 7.849 7.609 0.240 RESID 62 (K): N 132.090 132.090 128.027 4.063 RESID 62 (K): HA 4.044 4.044 4.237 -0.193 RESID 62 (K): CA 59.545 59.545 58.874 0.671 RESID 62 (K): CB 31.539 31.539 32.106 -0.567 RESID 62 (K): H 9.021 9.021 8.569 0.452 RESID 63 (L): N 118.793 118.793 118.969 -0.176 RESID 63 (L): HA 4.126 4.126 4.038 0.088 RESID 63 (L): CA 57.650 57.650 57.987 -0.337 RESID 63 (L): CB 41.779 41.779 41.561 0.218 RESID 63 (L): H 8.567 8.567 7.925 0.642 RESID 64 (A): N 118.752 118.752 121.095 -2.343 RESID 64 (A): HA 3.620 3.620 3.688 -0.068 RESID 64 (A): CA 55.057 55.057 55.131 -0.074 RESID 64 (A): CB 18.585 18.585 18.264 0.321 RESID 64 (A): H 7.645 7.645 7.540 0.105 RESID 65 (Q): N 115.176 115.176 118.152 -2.976 RESID 65 (Q): HA 3.946 3.946 3.986 -0.040 RESID 65 (Q): CA 59.257 59.257 59.250 0.007 RESID 65 (Q): CB 28.600 28.600 28.526 0.074 RESID 65 (Q): H 8.539 8.539 7.797 0.742 RESID 66 (Q): N 115.801 115.801 118.373 -2.572 RESID 66 (Q): HA 4.066 4.066 4.078 -0.012 RESID 66 (Q): CA 58.560 58.560 58.413 0.146 RESID 66 (Q): CB 29.497 29.497 28.403 1.094 RESID 66 (Q): H 8.125 8.125 7.666 0.459 RESID 67 (I): N 119.874 119.874 120.271 -0.397 RESID 67 (I): HA 3.337 3.337 3.539 -0.202 RESID 67 (I): CA 66.043 66.043 65.410 0.633 RESID 67 (I): CB 36.918 36.918 37.705 -0.787 RESID 67 (I): H 8.281 8.281 8.059 0.222 RESID 68 (F): N 114.873 114.873 117.205 -2.332 RESID 68 (F): HA 4.495 4.495 4.601 -0.106 RESID 68 (F): CA 60.691 60.691 60.473 0.218 RESID 68 (F): CB 37.648 37.648 38.422 -0.774 RESID 68 (F): H 8.255 8.255 7.922 0.333 RESID 69 (L): N 117.763 117.763 120.041 -2.278 RESID 69 (L): HA 4.295 4.295 4.084 0.211 RESID 69 (L): CA 57.336 57.336 57.633 -0.297 RESID 69 (L): CB 43.128 43.128 42.089 1.039 RESID 69 (L): H 7.747 7.747 7.867 -0.120 RESID 70 (Q): N 115.040 115.040 115.815 -0.775 RESID 70 (Q): HA 4.312 4.312 4.280 0.032 RESID 70 (Q): CA 57.230 57.230 57.265 -0.035 RESID 70 (Q): CB 30.022 30.022 30.145 -0.123 RESID 70 (Q): H 8.308 8.308 7.948 0.360 RESID 71 (C): N 115.881 115.881 118.134 -2.253 RESID 71 (C): HA 4.958 4.958 4.845 0.113 RESID 71 (C): CA 55.401 55.401 55.970 -0.569 RESID 71 (C): CB 28.735 28.735 31.209 -2.474 RESID 71 (C): H 8.242 8.242 7.958 0.284 RESID 72 (P): HA 4.563 4.563 4.663 -0.100 RESID 72 (P): CA 64.009 64.009 63.478 0.531 RESID 72 (P): CB 31.411 31.411 31.840 -0.429 RESID 73 (G): N 106.975 106.975 107.529 -0.554 RESID 73 (G): CA 45.278 45.278 45.123 0.155 RESID 73 (G): H 8.657 8.657 7.680 0.977 RESID 74 (V): N 119.448 119.448 120.794 -1.346 RESID 74 (V): HA 3.980 3.980 3.891 0.089 RESID 74 (V): CA 63.801 63.801 63.618 0.183 RESID 74 (V): CB 31.500 31.500 31.865 -0.365 RESID 74 (V): H 7.747 7.747 7.227 0.520 RESID 75 (E): N 129.063 129.063 126.575 2.488 RESID 75 (E): HA 4.467 4.467 4.342 0.125 RESID 75 (E): CA 58.030 58.030 58.137 -0.107 RESID 75 (E): CB 31.612 31.612 31.236 0.376 RESID 75 (E): H 8.994 8.994 8.876 0.118 RESID 76 (S): N 110.068 110.068 111.285 -1.217 RESID 76 (S): HA 5.283 5.283 5.397 -0.114 RESID 76 (S): CA 57.395 57.395 57.819 -0.424 RESID 76 (S): CB 65.281 65.281 66.253 -0.972 RESID 76 (S): H 8.306 8.306 8.035 0.271 RESID 77 (L): N 117.334 117.334 120.984 -3.650 RESID 77 (L): HA 5.401 5.401 4.840 0.561 RESID 77 (L): CA 53.581 53.581 54.050 -0.469 RESID 77 (L): CB 46.173 46.173 45.172 1.002 RESID 77 (L): H 9.250 9.250 9.047 0.203 RESID 78 (M): N 121.119 121.119 124.744 -3.625 RESID 78 (M): HA 5.367 5.367 5.137 0.230 RESID 78 (M): CA 53.966 53.966 54.146 -0.180 RESID 78 (M): CB 36.374 36.374 34.413 1.960 RESID 78 (M): H 9.333 9.333 8.889 0.444 RESID 79 (I): N 127.512 127.512 127.914 -0.402 RESID 79 (I): HA 3.992 3.992 4.273 -0.281 RESID 79 (I): CA 61.626 61.626 59.439 2.187 RESID 79 (I): CB 38.387 38.387 35.932 2.455 RESID 79 (I): H 9.396 9.396 8.847 0.549 RESID 80 (G): N 117.437 117.437 114.263 3.174 RESID 80 (G): CA 43.610 43.610 43.050 0.560 RESID 80 (G): H 7.916 7.916 8.085 -0.169 RESID 81 (D): N 118.860 118.860 118.215 0.645 RESID 81 (D): HA 4.673 4.673 4.528 0.145 RESID 81 (D): CA 55.034 55.034 57.133 -2.099 RESID 81 (D): CB 39.674 39.674 41.188 -1.514 RESID 81 (D): H 7.983 7.983 7.986 -0.003 RESID 82 (D): N 118.682 118.682 114.698 3.984 RESID 82 (D): HA 4.819 4.819 4.724 0.095 RESID 82 (D): CA 52.138 52.138 53.807 -1.669 RESID 82 (D): CB 40.994 40.994 41.231 -0.237 RESID 82 (D): H 9.164 9.164 8.589 0.575 RESID 83 (F): N 110.898 110.898 113.720 -2.822 RESID 83 (F): HA 5.850 5.850 5.761 0.089 RESID 83 (F): CA 54.965 54.965 54.778 0.187 RESID 83 (F): CB 42.746 42.746 42.427 0.319 RESID 83 (F): H 6.887 6.887 6.977 -0.090 RESID 84 (L): N 121.119 121.119 123.008 -1.889 RESID 84 (L): HA 5.233 5.233 5.237 -0.004 RESID 84 (L): CA 52.966 52.966 53.737 -0.771 RESID 84 (L): CB 47.408 47.408 45.885 1.524 RESID 84 (L): H 9.118 9.118 9.044 0.074 RESID 85 (T): N 125.430 125.430 125.570 -0.140 RESID 85 (T): HA 5.639 5.639 5.105 0.534 RESID 85 (T): CA 61.743 61.743 62.164 -0.421 RESID 85 (T): CB 69.835 69.835 69.408 0.427 RESID 85 (T): H 9.780 9.780 9.002 0.778 RESID 86 (I): N 126.778 126.778 128.429 -1.651 RESID 86 (I): HA 4.711 4.711 4.356 0.355 RESID 86 (I): CA 57.705 57.705 59.822 -2.117 RESID 86 (I): CB 39.344 39.344 37.758 1.586 RESID 86 (I): H 9.151 9.151 8.763 0.388 RESID 87 (N): N 124.785 124.785 126.675 -1.890 RESID 87 (N): HA 6.026 6.026 5.749 0.277 RESID 87 (N): CA 52.032 52.032 52.538 -0.506 RESID 87 (N): CB 39.679 39.679 40.639 -0.959 RESID 87 (N): H 8.680 8.680 8.736 -0.056 RESID 88 (K): N 122.617 122.617 124.036 -1.419 RESID 88 (K): HA 5.239 5.239 4.562 0.677 RESID 88 (K): CA 53.514 53.514 53.682 -0.168 RESID 88 (K): CB 36.255 36.255 33.709 2.546 RESID 88 (K): H 9.361 9.361 7.951 1.410 RESID 89 (D): N 121.211 121.211 120.448 0.763 RESID 89 (D): HA 4.461 4.461 4.702 -0.241 RESID 89 (D): CA 53.895 53.895 54.036 -0.141 RESID 89 (D): CB 42.744 42.744 42.950 -0.206 RESID 89 (D): H 8.454 8.454 8.205 0.249 RESID 90 (R): N 124.551 124.551 124.849 -0.298 RESID 90 (R): HA 4.074 4.074 4.209 -0.135 RESID 90 (R): CA 58.109 58.109 58.218 -0.109 RESID 90 (R): CB 29.895 29.895 29.860 0.035 RESID 90 (R): H 8.475 8.475 8.731 -0.256 RESID 91 (M): N 115.821 115.821 116.666 -0.845 RESID 91 (M): HA 4.424 4.424 4.284 0.140 RESID 91 (M): CA 55.206 55.206 55.406 -0.200 RESID 91 (M): CB 31.307 31.307 33.190 -1.883 RESID 91 (M): H 8.725 8.725 7.883 0.842 RESID 92 (V): N 119.922 119.922 119.183 0.739 RESID 92 (V): HA 4.106 4.106 3.837 0.269 RESID 92 (V): CA 61.058 61.058 61.385 -0.327 RESID 92 (V): CB 33.144 33.144 31.712 1.432 RESID 92 (V): H 7.348 7.348 7.356 -0.008 RESID 93 (H): N 125.619 125.619 124.302 1.317 RESID 93 (H): HA 4.596 4.596 4.662 -0.066 RESID 93 (H): CA 55.394 55.394 55.228 0.166 RESID 93 (H): CB 31.658 31.658 32.412 -0.754 RESID 93 (H): H 8.851 8.851 8.111 0.740 RESID 94 (W): HA 5.000 5.000 4.399 0.601 RESID 94 (W): CA 60.000 60.000 60.676 -0.676 RESID 94 (W): CB 30.000 30.000 29.579 0.421 RESID 95 (N): HA 4.697 4.697 4.468 0.229 RESID 95 (N): CA 56.027 56.027 55.896 0.131 RESID 95 (N): CB 37.151 37.151 37.744 -0.593 RESID 96 (S): N 113.047 113.047 114.840 -1.793 RESID 96 (S): HA 4.628 4.628 4.467 0.161 RESID 96 (S): CA 60.183 60.183 61.386 -1.203 RESID 96 (S): CB 63.901 63.901 64.426 -0.525 RESID 96 (S): H 8.064 8.064 7.679 0.385 RESID 97 (I): N 116.621 116.621 123.078 -6.457 RESID 97 (I): HA 4.642 4.642 3.950 0.692 RESID 97 (I): CA 62.778 62.778 64.159 -1.381 RESID 97 (I): CB 42.427 42.427 38.036 4.391 RESID 97 (I): H 7.705 7.705 7.244 0.461 RESID 98 (K): N 120.198 120.198 121.143 -0.945 RESID 98 (K): HA 4.257 4.257 4.265 -0.008 RESID 98 (K): CA 62.713 62.713 62.005 0.708 RESID 98 (K): CB 30.973 30.973 30.913 0.060 RESID 98 (K): H 9.132 9.132 8.382 0.750 RESID 99 (P): HA 4.284 4.284 4.251 0.033 RESID 99 (P): CA 66.334 66.334 65.882 0.452 RESID 99 (P): CB 30.401 30.401 31.120 -0.720 RESID 100 (E): N 117.097 117.097 118.705 -1.608 RESID 100 (E): HA 4.152 4.152 4.149 0.003 RESID 100 (E): CA 58.819 58.819 58.748 0.071 RESID 100 (E): CB 29.416 29.416 29.320 0.097 RESID 100 (E): H 7.447 7.447 7.733 -0.286 RESID 101 (I): N 118.326 118.326 121.222 -2.896 RESID 101 (I): HA 3.364 3.364 3.513 -0.149 RESID 101 (I): CA 63.361 63.361 65.600 -2.239 RESID 101 (I): CB 35.849 35.849 37.846 -1.997 RESID 101 (I): H 7.896 7.896 7.745 0.151 RESID 102 (I): N 118.368 118.368 119.569 -1.201 RESID 102 (I): HA 3.408 3.408 3.307 0.101 RESID 102 (I): CA 66.246 66.246 65.351 0.895 RESID 102 (I): CB 37.240 37.240 37.326 -0.086 RESID 102 (I): H 8.243 8.243 7.814 0.429 RESID 103 (D): N 122.381 122.381 119.940 2.441 RESID 103 (D): HA 4.378 4.378 4.294 0.084 RESID 103 (D): CA 57.982 57.982 57.703 0.279 RESID 103 (D): CB 41.534 41.534 40.819 0.715 RESID 103 (D): H 7.900 7.900 7.767 0.133 RESID 104 (L): N 119.007 119.007 118.868 0.139 RESID 104 (L): HA 3.998 3.998 4.027 -0.029 RESID 104 (L): CA 57.739 57.739 57.423 0.316 RESID 104 (L): CB 42.142 42.142 41.801 0.341 RESID 104 (L): H 8.261 8.261 7.199 1.062 RESID 105 (L): N 120.443 120.443 118.834 1.609 RESID 105 (L): HA 3.987 3.987 4.053 -0.066 RESID 105 (L): CA 57.501 57.501 57.930 -0.429 RESID 105 (L): CB 42.087 42.087 41.121 0.966 RESID 105 (L): H 9.022 9.022 7.965 1.056 RESID 106 (T): N 114.821 114.821 114.709 0.112 RESID 106 (T): HA 3.698 3.698 4.082 -0.384 RESID 106 (T): CA 67.610 67.610 65.875 1.735 RESID 106 (T): CB 68.325 68.325 68.737 -0.413 RESID 106 (T): H 8.273 8.273 7.549 0.724 RESID 107 (K): N 120.049 120.049 121.484 -1.435 RESID 107 (K): HA 3.907 3.907 4.094 -0.187 RESID 107 (K): CA 59.455 59.455 59.411 0.044 RESID 107 (K): CB 32.362 32.362 32.593 -0.231 RESID 107 (K): H 7.691 7.691 7.644 0.047 RESID 108 (Q): N 118.375 118.375 118.681 -0.306 RESID 108 (Q): HA 4.018 4.018 4.253 -0.235 RESID 108 (Q): CA 57.983 57.983 59.093 -1.110 RESID 108 (Q): CB 27.655 27.655 28.786 -1.131 RESID 108 (Q): H 7.888 7.888 8.009 -0.121 RESID 109 (L): N 118.066 118.066 116.952 1.114 RESID 109 (L): HA 4.182 4.182 4.314 -0.132 RESID 109 (L): CA 56.467 56.467 56.611 -0.144 RESID 109 (L): CB 41.810 41.810 41.769 0.041 RESID 109 (L): H 8.269 8.269 8.012 0.257 RESID 110 (A): N 120.909 120.909 118.843 2.066 RESID 110 (A): HA 4.032 4.032 4.024 0.008 RESID 110 (A): CA 54.240 54.240 53.669 0.571 RESID 110 (A): CB 18.667 18.667 18.706 -0.039 RESID 110 (A): H 8.171 8.171 7.432 0.739 RESID 111 (Y): N 114.611 114.611 116.979 -2.368 RESID 111 (Y): HA 4.642 4.642 4.565 0.077 RESID 111 (Y): CA 57.927 57.927 59.023 -1.096 RESID 111 (Y): CB 38.472 38.472 39.337 -0.865 RESID 111 (Y): H 7.763 7.763 7.717 0.046 RESID 112 (G): N 107.916 107.916 106.041 1.875 RESID 112 (G): CA 46.208 46.208 45.329 0.879 RESID 112 (G): H 7.941 7.941 7.707 0.234 RESID 113 (E): N 119.571 119.571 121.766 -2.195 RESID 113 (E): HA 4.390 4.390 4.035 0.355 RESID 113 (E): CA 56.025 56.025 57.976 -1.951 RESID 113 (E): CB 30.403 30.403 29.492 0.911 RESID 113 (E): H 8.166 8.166 8.584 -0.418 RESID 114 (D): N 121.457 121.457 121.018 0.439 RESID 114 (D): HA 4.625 4.625 4.672 -0.047 RESID 114 (D): CA 55.075 55.075 55.027 0.048 RESID 114 (D): CB 40.997 40.997 39.980 1.016 RESID 114 (D): H 8.560 8.560 7.645 0.915 RESID 115 (V): N 120.645 120.645 124.246 -3.601 RESID 115 (V): HA 4.079 4.079 3.974 0.105 RESID 115 (V): CA 63.518 63.518 64.700 -1.182 RESID 115 (V): CB 31.833 31.833 32.825 -0.992 RESID 115 (V): H 8.659 8.659 8.124 0.535 RESID 116 (I): N 120.775 120.775 118.440 2.335 RESID 116 (I): HA 4.663 4.663 4.394 0.269 RESID 116 (I): CA 59.736 59.736 59.846 -0.110 RESID 116 (I): CB 39.798 39.798 36.503 3.295 RESID 116 (I): H 7.881 7.881 7.777 0.104 RESID 117 (S): N 121.192 121.192 121.887 -0.695 RESID 117 (S): HA 4.641 4.641 4.545 0.096 RESID 117 (S): CA 57.846 57.846 58.355 -0.509 RESID 117 (S): CB 63.962 63.962 63.618 0.344 RESID 117 (S): H 8.767 8.767 8.196 0.571 RESID 118 (K): N 124.317 124.317 122.960 1.357 RESID 118 (K): HA 4.356 4.356 4.056 0.300 RESID 118 (K): CA 56.537 56.537 57.805 -1.268 RESID 118 (K): CB 33.050 33.050 32.982 0.068 RESID 118 (K): H 8.633 8.633 8.150 0.483 N HA C CA CB H RESID 11 (M): -0.237 -0.299 ----- 0.056 -1.105 -0.210 RESID 12 (N): -2.036 -0.055 ----- -0.548 -1.319 0.148 RESID 13 (S): -1.704 -0.218 ----- 0.043 -0.201 -0.414 RESID 14 (Q): 1.214 -0.147 ----- 0.533 -0.803 0.484 RESID 15 (R): -0.298 -0.176 ----- 0.476 -0.342 -0.217 RESID 16 (L): 2.021 -0.318 ----- 2.108 -1.870 0.190 RESID 17 (I): 3.049 0.087 ----- -0.840 1.033 -0.171 RESID 18 (H): -1.449 0.253 ----- -1.231 -0.347 0.833 RESID 19 (I): 1.611 0.385 ----- -1.300 -1.511 -0.038 RESID 20 (K): -0.312 0.156 ----- -1.069 0.755 0.225 RESID 21 (T): -6.045 0.300 ----- -2.173 0.963 -0.183 RESID 22 (L): -3.033 0.027 ----- 0.317 0.013 0.412 RESID 23 (T): -1.213 -0.094 ----- 0.003 0.169 -0.402 RESID 24 (T): -1.699 0.162 ----- 1.338 0.687 0.462 RESID 25 (P): ----- -0.095 ----- 1.370 1.524 ----- RESID 26 (N): -3.580 0.186 ----- -1.574 -1.524 0.046 RESID 27 (E): 4.487 0.054 ----- 0.361 -1.072 0.577 RESID 28 (N): -4.241 0.103 ----- 0.768 -0.672 0.056 RESID 29 (A): 2.081 0.632 ----- 0.564 0.240 0.771 RESID 30 (L): 0.501 0.096 ----- -0.098 0.558 0.462 RESID 31 (K): -1.956 0.427 ----- -0.147 1.408 0.291 RESID 32 (F): -0.426 -0.261 ----- 0.031 -0.771 0.676 RESID 33 (L): -3.262 0.162 ----- 0.774 0.801 0.041 RESID 34 (S): -5.130 0.644 ----- -2.647 0.714 0.567 RESID 35 (T): -4.564 -0.145 ----- 1.335 0.508 0.356 RESID 36 (D): -0.943 0.164 ----- -0.367 -1.029 1.118 RESID 37 (G): 0.744 ----- ----- 0.326 ----- 0.147 RESID 38 (E): -2.529 -0.328 ----- 2.004 0.352 -0.068 RESID 39 (M): -4.114 0.104 ----- -1.714 0.042 0.031 RESID 40 (L): -2.372 -0.037 ----- -0.134 0.067 0.058 RESID 41 (Q): -0.800 0.147 ----- -1.202 3.523 0.475 RESID 42 (T): -2.084 -0.541 ----- 1.197 -2.381 0.372 RESID 43 (R): 2.341 -0.160 ----- 1.753 -0.771 0.197 RESID 44 (G): 4.950 ----- ----- -0.407 ----- 1.128 RESID 45 (S): 1.706 -0.282 ----- 2.054 -0.753 0.025 RESID 46 (K): 0.794 -0.185 ----- 0.483 -0.722 0.173 RESID 47 (S): -0.097 0.239 ----- -1.024 0.369 0.028 RESID 48 (I): -2.812 0.160 ----- -1.176 2.037 0.539 RESID 49 (V): 0.444 0.007 ----- 0.546 0.486 -0.018 RESID 50 (I): -2.705 0.211 ----- 0.781 2.608 0.150 RESID 51 (K): -0.912 0.193 ----- -0.690 0.744 0.976 RESID 52 (N): -3.899 -0.693 ----- 0.044 -1.154 -0.719 RESID 53 (T): -6.898 0.044 ----- -2.415 -0.082 -1.088 RESID 54 (D): 2.592 0.190 ----- 1.069 -0.971 0.473 RESID 55 (E): -1.965 -0.072 ----- 0.724 1.006 -0.252 RESID 56 (N): -3.722 0.065 ----- -0.224 -0.006 1.042 RESID 57 (L): 0.584 0.403 ----- -0.275 1.027 -0.399 RESID 58 (I): 0.634 -0.280 ----- 1.127 0.584 0.832 RESID 59 (N): -2.745 -0.069 ----- -0.730 -0.285 -0.352 RESID 60 (H): 0.816 0.222 ----- -0.717 -0.836 -0.199 RESID 61 (S): 2.054 0.078 ----- -0.186 -0.958 0.240 RESID 62 (K): 4.063 -0.193 ----- 0.671 -0.567 0.452 RESID 63 (L): -0.176 0.088 ----- -0.337 0.218 0.642 RESID 64 (A): -2.343 -0.068 ----- -0.074 0.321 0.105 RESID 65 (Q): -2.976 -0.040 ----- 0.007 0.074 0.742 RESID 66 (Q): -2.572 -0.012 ----- 0.146 1.094 0.459 RESID 67 (I): -0.397 -0.202 ----- 0.633 -0.787 0.222 RESID 68 (F): -2.332 -0.106 ----- 0.218 -0.774 0.333 RESID 69 (L): -2.278 0.211 ----- -0.297 1.039 -0.120 RESID 70 (Q): -0.775 0.032 ----- -0.035 -0.123 0.360 RESID 71 (C): -2.253 0.113 ----- -0.569 -2.474 0.284 RESID 72 (P): ----- -0.100 ----- 0.531 -0.429 ----- RESID 73 (G): -0.554 ----- ----- 0.155 ----- 0.977 RESID 74 (V): -1.346 0.089 ----- 0.183 -0.365 0.520 RESID 75 (E): 2.488 0.125 ----- -0.107 0.376 0.118 RESID 76 (S): -1.217 -0.114 ----- -0.424 -0.972 0.271 RESID 77 (L): -3.650 0.561 ----- -0.469 1.002 0.203 RESID 78 (M): -3.625 0.230 ----- -0.180 1.960 0.444 RESID 79 (I): -0.402 -0.281 ----- 2.187 2.455 0.549 RESID 80 (G): 3.174 ----- ----- 0.560 ----- -0.169 RESID 81 (D): 0.645 0.145 ----- -2.099 -1.514 -0.003 RESID 82 (D): 3.984 0.095 ----- -1.669 -0.237 0.575 RESID 83 (F): -2.822 0.089 ----- 0.187 0.319 -0.090 RESID 84 (L): -1.889 -0.004 ----- -0.771 1.524 0.074 RESID 85 (T): -0.140 0.534 ----- -0.421 0.427 0.778 RESID 86 (I): -1.651 0.355 ----- -2.117 1.586 0.388 RESID 87 (N): -1.890 0.277 ----- -0.506 -0.959 -0.056 RESID 88 (K): -1.419 0.677 ----- -0.168 2.546 1.410 RESID 89 (D): 0.763 -0.241 ----- -0.141 -0.206 0.249 RESID 90 (R): -0.298 -0.135 ----- -0.109 0.035 -0.256 RESID 91 (M): -0.845 0.140 ----- -0.200 -1.883 0.842 RESID 92 (V): 0.739 0.269 ----- -0.327 1.432 -0.008 RESID 93 (H): 1.317 -0.066 ----- 0.166 -0.754 0.740 RESID 94 (W): ----- 0.601 ----- -0.676 0.421 ----- RESID 95 (N): ----- 0.229 ----- 0.131 -0.593 ----- RESID 96 (S): -1.793 0.161 ----- -1.203 -0.525 0.385 RESID 97 (I): -6.457 0.692 ----- -1.381 4.391 0.461 RESID 98 (K): -0.945 -0.008 ----- 0.708 0.060 0.750 RESID 99 (P): ----- 0.033 ----- 0.452 -0.720 ----- RESID 100 (E): -1.608 0.003 ----- 0.071 0.097 -0.286 RESID 101 (I): -2.896 -0.149 ----- -2.239 -1.997 0.151 RESID 102 (I): -1.201 0.101 ----- 0.895 -0.086 0.429 RESID 103 (D): 2.441 0.084 ----- 0.279 0.715 0.133 RESID 104 (L): 0.139 -0.029 ----- 0.316 0.341 1.062 RESID 105 (L): 1.609 -0.066 ----- -0.429 0.966 1.056 RESID 106 (T): 0.112 -0.384 ----- 1.735 -0.413 0.724 RESID 107 (K): -1.435 -0.187 ----- 0.044 -0.231 0.047 RESID 108 (Q): -0.306 -0.235 ----- -1.110 -1.131 -0.121 RESID 109 (L): 1.114 -0.132 ----- -0.144 0.041 0.257 RESID 110 (A): 2.066 0.008 ----- 0.571 -0.039 0.739 RESID 111 (Y): -2.368 0.077 ----- -1.096 -0.865 0.046 RESID 112 (G): 1.875 ----- ----- 0.879 ----- 0.234 RESID 113 (E): -2.195 0.355 ----- -1.951 0.911 -0.418 RESID 114 (D): 0.439 -0.047 ----- 0.048 1.016 0.915 RESID 115 (V): -3.601 0.105 ----- -1.182 -0.992 0.535 RESID 116 (I): 2.335 0.269 ----- -0.110 3.295 0.104 RESID 117 (S): -0.695 0.096 ----- -0.509 0.344 0.571 RESID 118 (K): 1.357 0.300 ----- -1.268 0.068 0.483 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 103 Average Difference: 0.775 +/- 2.359 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 104 Average Difference: -0.055 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 108 Average Difference: 0.123 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 103 Average Difference: -0.099 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 103 Average Difference: -0.283 +/- 0.430 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.717 -0.037 RESID 11 (M): N 120.918 120.918 126.677 -5.759 RESID 11 (M): HA 4.435 4.435 4.500 -0.065 RESID 11 (M): CA 55.736 55.736 54.696 1.040 RESID 11 (M): CB 32.501 32.501 30.478 2.023 RESID 11 (M): H 8.289 8.289 9.044 -0.755 RESID 12 (N): N 120.356 120.356 119.873 0.483 RESID 12 (N): HA 4.758 4.758 4.703 0.055 RESID 12 (N): CA 53.488 53.488 54.215 -0.727 RESID 12 (N): CB 38.576 38.576 38.649 -0.073 RESID 12 (N): H 8.583 8.583 8.172 0.411 RESID 13 (S): N 116.582 116.582 116.467 0.115 RESID 13 (S): HA 4.378 4.378 4.465 -0.087 RESID 13 (S): CA 58.842 58.842 58.576 0.266 RESID 13 (S): CB 63.403 63.403 62.140 1.263 RESID 13 (S): H 8.319 8.319 8.172 0.147 RESID 14 (Q): N 121.369 121.369 123.810 -2.441 RESID 14 (Q): HA 4.318 4.318 4.444 -0.126 RESID 14 (Q): CA 56.099 56.099 55.078 1.021 RESID 14 (Q): CB 28.944 28.944 30.114 -1.170 RESID 14 (Q): H 8.365 8.365 7.890 0.475 RESID 15 (R): N 121.565 121.565 122.686 -1.121 RESID 15 (R): HA 4.314 4.314 4.620 -0.306 RESID 15 (R): CA 55.888 55.888 54.620 1.268 RESID 15 (R): CB 30.427 30.427 29.469 0.958 RESID 15 (R): H 8.084 8.084 8.698 -0.614 RESID 16 (L): N 123.810 123.810 121.786 2.024 RESID 16 (L): HA 4.343 4.343 4.238 0.105 RESID 16 (L): CA 54.640 54.640 54.935 -0.295 RESID 16 (L): CB 42.062 42.062 41.869 0.193 RESID 16 (L): H 8.254 8.254 8.199 0.055 RESID 17 (I): N 122.996 122.996 124.140 -1.144 RESID 17 (I): HA 4.154 4.154 3.859 0.295 RESID 17 (I): CA 60.214 60.214 60.896 -0.682 RESID 17 (I): CB 38.784 38.784 38.651 0.133 RESID 17 (I): H 8.006 8.006 7.762 0.244 RESID 18 (H): N 126.123 126.123 126.733 -0.610 RESID 18 (H): HA 4.845 4.845 4.495 0.350 RESID 18 (H): CA 55.205 55.205 56.881 -1.676 RESID 18 (H): CB 30.197 30.197 29.181 1.016 RESID 18 (H): H 9.025 9.025 8.483 0.542 RESID 19 (I): N 124.783 124.783 124.581 0.202 RESID 19 (I): HA 4.990 4.990 5.013 -0.023 RESID 19 (I): CA 57.508 57.508 58.689 -1.181 RESID 19 (I): CB 38.350 38.350 39.479 -1.129 RESID 19 (I): H 8.485 8.485 8.467 0.018 RESID 20 (K): N 128.184 128.184 128.380 -0.196 RESID 20 (K): HA 4.759 4.759 4.670 0.089 RESID 20 (K): CA 54.129 54.129 54.599 -0.470 RESID 20 (K): CB 35.641 35.641 35.099 0.542 RESID 20 (K): H 9.253 9.253 8.718 0.535 RESID 21 (T): N 114.649 114.649 121.615 -6.966 RESID 21 (T): HA 4.930 4.930 4.073 0.857 RESID 21 (T): CA 60.191 60.191 62.445 -2.254 RESID 21 (T): CB 69.966 69.966 69.003 0.963 RESID 21 (T): H 8.232 8.232 8.350 -0.118 RESID 22 (L): N 125.973 125.973 128.809 -2.836 RESID 22 (L): HA 4.679 4.679 4.677 0.002 RESID 22 (L): CA 53.753 53.753 53.283 0.470 RESID 22 (L): CB 45.134 45.134 45.685 -0.552 RESID 22 (L): H 9.156 9.156 8.566 0.590 RESID 23 (T): N 112.582 112.582 113.368 -0.786 RESID 23 (T): HA 4.281 4.281 4.340 -0.059 RESID 23 (T): CA 61.474 61.474 61.418 0.056 RESID 23 (T): CB 69.759 69.759 69.622 0.137 RESID 23 (T): H 7.912 7.912 8.306 -0.394 RESID 24 (T): N 112.952 112.952 114.802 -1.850 RESID 24 (T): HA 5.040 5.040 4.822 0.218 RESID 24 (T): CA 60.000 60.000 58.177 1.823 RESID 24 (T): CB 69.872 69.872 70.132 -0.260 RESID 24 (T): H 8.793 8.793 8.082 0.711 RESID 25 (P): HA 4.445 4.445 4.362 0.083 RESID 25 (P): CA 64.322 64.322 63.863 0.459 RESID 25 (P): CB 31.580 31.580 31.805 -0.225 RESID 26 (N): N 115.534 115.534 118.938 -3.404 RESID 26 (N): HA 4.935 4.935 4.750 0.185 RESID 26 (N): CA 51.037 51.037 52.630 -1.593 RESID 26 (N): CB 39.722 39.722 38.582 1.140 RESID 26 (N): H 7.774 7.774 8.127 -0.353 RESID 27 (E): N 127.099 127.099 123.364 3.735 RESID 27 (E): HA 4.410 4.410 4.374 0.036 RESID 27 (E): CA 58.958 58.958 56.970 1.988 RESID 27 (E): CB 29.105 29.105 30.125 -1.020 RESID 27 (E): H 9.428 9.428 8.662 0.766 RESID 28 (N): N 115.176 115.176 115.487 -0.311 RESID 28 (N): HA 4.986 4.986 4.817 0.169 RESID 28 (N): CA 53.784 53.784 54.280 -0.496 RESID 28 (N): CB 38.545 38.545 37.571 0.974 RESID 28 (N): H 8.591 8.591 8.891 -0.300 RESID 29 (A): N 123.317 123.317 119.865 3.452 RESID 29 (A): HA 6.376 6.376 5.711 0.665 RESID 29 (A): CA 51.310 51.310 50.965 0.345 RESID 29 (A): CB 22.158 22.158 22.433 -0.275 RESID 29 (A): H 8.210 8.210 7.620 0.590 RESID 30 (L): N 124.426 124.426 125.789 -1.363 RESID 30 (L): HA 4.508 4.508 4.475 0.033 RESID 30 (L): CA 53.660 53.660 53.867 -0.207 RESID 30 (L): CB 46.551 46.551 46.283 0.268 RESID 30 (L): H 8.550 8.550 8.547 0.003 RESID 31 (K): N 123.555 123.555 127.265 -3.710 RESID 31 (K): HA 5.139 5.139 4.657 0.482 RESID 31 (K): CA 55.083 55.083 55.745 -0.661 RESID 31 (K): CB 35.171 35.171 32.566 2.605 RESID 31 (K): H 8.169 8.169 8.386 -0.217 RESID 32 (F): N 124.529 124.529 126.340 -1.811 RESID 32 (F): HA 4.975 4.975 4.896 0.079 RESID 32 (F): CA 56.474 56.474 57.582 -1.108 RESID 32 (F): CB 40.077 40.077 40.016 0.061 RESID 32 (F): H 9.634 9.634 9.201 0.433 RESID 33 (L): N 122.712 122.712 127.417 -4.705 RESID 33 (L): HA 5.064 5.064 4.924 0.140 RESID 33 (L): CA 54.387 54.387 53.049 1.338 RESID 33 (L): CB 45.826 45.826 45.398 0.428 RESID 33 (L): H 9.174 9.174 8.850 0.324 RESID 34 (S): N 117.120 117.120 122.373 -5.253 RESID 34 (S): HA 5.116 5.116 4.661 0.455 RESID 34 (S): CA 56.626 56.626 58.315 -1.689 RESID 34 (S): CB 64.053 64.053 62.717 1.336 RESID 34 (S): H 8.979 8.979 8.318 0.661 RESID 35 (T): N 117.097 117.097 121.386 -4.289 RESID 35 (T): HA 4.460 4.460 4.176 0.284 RESID 35 (T): CA 62.944 62.944 65.009 -2.065 RESID 35 (T): CB 69.779 69.779 68.868 0.911 RESID 35 (T): H 8.646 8.646 8.633 0.013 RESID 36 (D): N 120.039 120.039 121.620 -1.581 RESID 36 (D): HA 4.855 4.855 4.482 0.373 RESID 36 (D): CA 54.741 54.741 56.162 -1.421 RESID 36 (D): CB 41.519 41.519 41.293 0.226 RESID 36 (D): H 8.711 8.711 8.076 0.635 RESID 37 (G): N 107.015 107.015 104.457 2.558 RESID 37 (G): CA 45.629 45.629 44.987 0.642 RESID 37 (G): H 8.020 8.020 8.378 -0.358 RESID 38 (E): N 120.021 120.021 120.279 -0.258 RESID 38 (E): HA 4.278 4.278 4.195 0.083 RESID 38 (E): CA 57.143 57.143 56.209 0.934 RESID 38 (E): CB 29.317 29.317 30.190 -0.873 RESID 38 (E): H 8.101 8.101 8.155 -0.054 RESID 39 (M): N 121.372 121.372 120.445 0.927 RESID 39 (M): HA 4.799 4.799 4.628 0.171 RESID 39 (M): CA 54.229 54.229 54.900 -0.671 RESID 39 (M): CB 33.392 33.392 34.688 -1.296 RESID 39 (M): H 8.571 8.571 8.213 0.358 RESID 40 (L): N 121.913 121.913 123.598 -1.685 RESID 40 (L): HA 4.259 4.259 4.582 -0.323 RESID 40 (L): CA 57.144 57.144 55.155 1.989 RESID 40 (L): CB 42.426 42.426 42.948 -0.522 RESID 40 (L): H 8.572 8.572 8.260 0.312 RESID 41 (Q): N 114.647 114.647 118.132 -3.485 RESID 41 (Q): HA 4.668 4.668 4.488 0.180 RESID 41 (Q): CA 54.397 54.397 53.964 0.433 RESID 41 (Q): CB 35.290 35.290 30.977 4.314 RESID 41 (Q): H 8.420 8.420 7.430 0.990 RESID 42 (T): N 111.706 111.706 123.255 -11.549 RESID 42 (T): HA 4.038 4.038 4.238 -0.200 RESID 42 (T): CA 63.082 63.082 63.564 -0.482 RESID 42 (T): CB 69.264 69.264 69.367 -0.103 RESID 42 (T): H 8.205 8.205 8.612 -0.407 RESID 43 (R): N 126.367 126.367 126.318 0.049 RESID 43 (R): HA 4.149 4.149 4.376 -0.227 RESID 43 (R): CA 57.433 57.433 58.096 -0.664 RESID 43 (R): CB 28.927 28.927 30.326 -1.399 RESID 43 (R): H 8.885 8.885 8.337 0.548 RESID 44 (G): N 116.299 116.299 106.182 10.117 RESID 44 (G): CA 44.876 44.876 44.571 0.305 RESID 44 (G): H 9.999 9.999 8.198 1.801 RESID 45 (S): N 117.374 117.374 114.380 2.994 RESID 45 (S): HA 4.316 4.316 4.815 -0.499 RESID 45 (S): CA 59.967 59.967 57.216 2.751 RESID 45 (S): CB 63.866 63.866 64.748 -0.882 RESID 45 (S): H 8.034 8.034 7.583 0.451 RESID 46 (K): N 124.024 124.024 122.234 1.790 RESID 46 (K): HA 4.257 4.257 4.429 -0.172 RESID 46 (K): CA 56.302 56.302 55.473 0.829 RESID 46 (K): CB 32.677 32.677 33.129 -0.452 RESID 46 (K): H 8.560 8.560 8.380 0.180 RESID 47 (S): N 119.851 119.851 117.467 2.384 RESID 47 (S): HA 4.824 4.824 4.505 0.319 RESID 47 (S): CA 57.920 57.920 58.823 -0.903 RESID 47 (S): CB 63.770 63.770 63.046 0.724 RESID 47 (S): H 8.663 8.663 8.401 0.262 RESID 48 (I): N 124.054 124.054 127.670 -3.616 RESID 48 (I): HA 4.357 4.357 3.983 0.374 RESID 48 (I): CA 60.112 60.112 61.530 -1.418 RESID 48 (I): CB 41.097 41.097 37.408 3.689 RESID 48 (I): H 8.619 8.619 7.913 0.706 RESID 49 (V): N 128.260 128.260 129.323 -1.063 RESID 49 (V): HA 4.732 4.732 4.494 0.238 RESID 49 (V): CA 62.012 62.012 61.675 0.337 RESID 49 (V): CB 32.611 32.611 30.960 1.651 RESID 49 (V): H 8.498 8.498 8.272 0.226 RESID 50 (I): N 127.715 127.715 130.127 -2.412 RESID 50 (I): HA 4.503 4.503 4.290 0.213 RESID 50 (I): CA 61.490 61.490 60.672 0.818 RESID 50 (I): CB 40.463 40.463 37.686 2.777 RESID 50 (I): H 9.236 9.236 8.214 1.022 RESID 51 (K): N 127.422 127.422 128.281 -0.859 RESID 51 (K): HA 4.660 4.660 4.639 0.021 RESID 51 (K): CA 55.550 55.550 55.844 -0.294 RESID 51 (K): CB 33.943 33.943 33.490 0.453 RESID 51 (K): H 9.673 9.673 8.570 1.103 RESID 52 (N): N 117.981 117.981 123.031 -5.050 RESID 52 (N): HA 2.748 2.748 3.805 -1.057 RESID 52 (N): CA 55.167 55.167 54.983 0.184 RESID 52 (N): CB 36.383 36.383 37.571 -1.188 RESID 52 (N): H 8.119 8.119 8.723 -0.604 RESID 53 (T): N 105.425 105.425 111.826 -6.401 RESID 53 (T): HA 4.218 4.218 4.150 0.068 RESID 53 (T): CA 60.619 60.619 63.413 -2.794 RESID 53 (T): CB 69.221 69.221 68.978 0.243 RESID 53 (T): H 6.908 6.908 8.089 -1.181 RESID 54 (D): N 125.547 125.547 122.140 3.407 RESID 54 (D): HA 4.966 4.966 4.822 0.144 RESID 54 (D): CA 53.513 53.513 52.273 1.240 RESID 54 (D): CB 39.956 39.956 41.048 -1.092 RESID 54 (D): H 7.811 7.811 7.467 0.344 RESID 55 (E): N 123.946 123.946 126.023 -2.077 RESID 55 (E): HA 3.823 3.823 3.847 -0.024 RESID 55 (E): CA 60.124 60.124 59.430 0.694 RESID 55 (E): CB 29.932 29.932 29.585 0.347 RESID 55 (E): H 7.919 7.919 8.374 -0.455 RESID 56 (N): N 115.295 115.295 116.541 -1.246 RESID 56 (N): HA 4.554 4.554 4.308 0.246 RESID 56 (N): CA 56.108 56.108 55.352 0.756 RESID 56 (N): CB 38.267 38.267 37.202 1.065 RESID 56 (N): H 8.728 8.728 8.482 0.246 RESID 57 (L): N 120.223 120.223 120.189 0.034 RESID 57 (L): HA 4.235 4.235 4.088 0.147 RESID 57 (L): CA 57.589 57.589 57.266 0.323 RESID 57 (L): CB 42.912 42.912 41.669 1.243 RESID 57 (L): H 7.621 7.621 7.539 0.082 RESID 58 (I): N 120.489 120.489 118.778 1.711 RESID 58 (I): HA 3.536 3.536 3.822 -0.286 RESID 58 (I): CA 66.339 66.339 63.940 2.399 RESID 58 (I): CB 38.393 38.393 37.814 0.579 RESID 58 (I): H 8.461 8.461 7.198 1.263 RESID 59 (N): N 114.873 114.873 116.487 -1.614 RESID 59 (N): HA 4.478 4.478 4.413 0.065 RESID 59 (N): CA 54.955 54.955 55.727 -0.772 RESID 59 (N): CB 38.035 38.035 38.208 -0.173 RESID 59 (N): H 7.958 7.958 8.110 -0.152 RESID 60 (H): N 115.059 115.059 115.848 -0.789 RESID 60 (H): HA 4.768 4.768 4.538 0.230 RESID 60 (H): CA 56.337 56.337 57.003 -0.666 RESID 60 (H): CB 29.816 29.816 31.002 -1.186 RESID 60 (H): H 7.633 7.633 7.394 0.239 RESID 61 (S): N 115.447 115.447 115.389 0.058 RESID 61 (S): HA 5.135 5.135 4.614 0.521 RESID 61 (S): CA 56.072 56.072 58.211 -2.139 RESID 61 (S): CB 63.806 63.806 63.333 0.473 RESID 61 (S): H 7.849 7.849 7.869 -0.020 RESID 62 (K): N 132.090 132.090 129.400 2.690 RESID 62 (K): HA 4.044 4.044 4.202 -0.158 RESID 62 (K): CA 59.545 59.545 59.845 -0.300 RESID 62 (K): CB 31.539 31.539 32.405 -0.866 RESID 62 (K): H 9.021 9.021 8.668 0.353 RESID 63 (L): N 118.793 118.793 118.956 -0.163 RESID 63 (L): HA 4.126 4.126 4.066 0.060 RESID 63 (L): CA 57.650 57.650 57.834 -0.184 RESID 63 (L): CB 41.779 41.779 41.528 0.251 RESID 63 (L): H 8.567 8.567 8.385 0.182 RESID 64 (A): N 118.752 118.752 120.176 -1.424 RESID 64 (A): HA 3.620 3.620 3.792 -0.172 RESID 64 (A): CA 55.057 55.057 55.010 0.048 RESID 64 (A): CB 18.585 18.585 18.385 0.200 RESID 64 (A): H 7.645 7.645 7.454 0.191 RESID 65 (Q): N 115.176 115.176 118.010 -2.834 RESID 65 (Q): HA 3.946 3.946 3.908 0.038 RESID 65 (Q): CA 59.257 59.257 59.119 0.138 RESID 65 (Q): CB 28.600 28.600 28.499 0.101 RESID 65 (Q): H 8.539 8.539 7.925 0.614 RESID 66 (Q): N 115.801 115.801 118.515 -2.714 RESID 66 (Q): HA 4.066 4.066 4.084 -0.018 RESID 66 (Q): CA 58.560 58.560 58.480 0.080 RESID 66 (Q): CB 29.497 29.497 28.406 1.091 RESID 66 (Q): H 8.125 8.125 7.667 0.458 RESID 67 (I): N 119.874 119.874 119.590 0.284 RESID 67 (I): HA 3.337 3.337 3.615 -0.278 RESID 67 (I): CA 66.043 66.043 65.132 0.911 RESID 67 (I): CB 36.918 36.918 37.696 -0.777 RESID 67 (I): H 8.281 8.281 7.856 0.425 RESID 68 (F): N 114.873 114.873 117.695 -2.822 RESID 68 (F): HA 4.495 4.495 4.511 -0.016 RESID 68 (F): CA 60.691 60.691 60.682 0.009 RESID 68 (F): CB 37.648 37.648 38.306 -0.658 RESID 68 (F): H 8.255 8.255 7.908 0.347 RESID 69 (L): N 117.763 117.763 120.852 -3.089 RESID 69 (L): HA 4.295 4.295 4.064 0.231 RESID 69 (L): CA 57.336 57.336 57.892 -0.556 RESID 69 (L): CB 43.128 43.128 42.043 1.085 RESID 69 (L): H 7.747 7.747 7.863 -0.116 RESID 70 (Q): N 115.040 115.040 115.999 -0.959 RESID 70 (Q): HA 4.312 4.312 4.212 0.100 RESID 70 (Q): CA 57.230 57.230 57.928 -0.698 RESID 70 (Q): CB 30.022 30.022 30.134 -0.112 RESID 70 (Q): H 8.308 8.308 8.135 0.173 RESID 71 (C): N 115.881 115.881 118.425 -2.544 RESID 71 (C): HA 4.958 4.958 4.926 0.032 RESID 71 (C): CA 55.401 55.401 56.007 -0.606 RESID 71 (C): CB 28.735 28.735 28.462 0.273 RESID 71 (C): H 8.242 8.242 7.816 0.426 RESID 72 (P): HA 4.563 4.563 4.646 -0.083 RESID 72 (P): CA 64.009 64.009 63.775 0.234 RESID 72 (P): CB 31.411 31.411 32.219 -0.808 RESID 73 (G): N 106.975 106.975 105.663 1.312 RESID 73 (G): CA 45.278 45.278 44.515 0.763 RESID 73 (G): H 8.657 8.657 8.339 0.318 RESID 74 (V): N 119.448 119.448 120.837 -1.389 RESID 74 (V): HA 3.980 3.980 3.899 0.081 RESID 74 (V): CA 63.801 63.801 62.880 0.921 RESID 74 (V): CB 31.500 31.500 31.185 0.315 RESID 74 (V): H 7.747 7.747 7.363 0.384 RESID 75 (E): N 129.063 129.063 125.908 3.155 RESID 75 (E): HA 4.467 4.467 4.414 0.053 RESID 75 (E): CA 58.030 58.030 57.930 0.100 RESID 75 (E): CB 31.612 31.612 31.367 0.244 RESID 75 (E): H 8.994 8.994 8.575 0.419 RESID 76 (S): N 110.068 110.068 110.636 -0.568 RESID 76 (S): HA 5.283 5.283 5.767 -0.484 RESID 76 (S): CA 57.395 57.395 57.643 -0.248 RESID 76 (S): CB 65.281 65.281 66.675 -1.394 RESID 76 (S): H 8.306 8.306 8.383 -0.077 RESID 77 (L): N 117.334 117.334 120.171 -2.837 RESID 77 (L): HA 5.401 5.401 5.143 0.258 RESID 77 (L): CA 53.581 53.581 53.410 0.171 RESID 77 (L): CB 46.173 46.173 45.136 1.037 RESID 77 (L): H 9.250 9.250 8.855 0.395 RESID 78 (M): N 121.119 121.119 120.242 0.877 RESID 78 (M): HA 5.367 5.367 5.021 0.346 RESID 78 (M): CA 53.966 53.966 54.471 -0.505 RESID 78 (M): CB 36.374 36.374 35.421 0.953 RESID 78 (M): H 9.333 9.333 8.221 1.112 RESID 79 (I): N 127.512 127.512 127.259 0.253 RESID 79 (I): HA 3.992 3.992 4.229 -0.237 RESID 79 (I): CA 61.626 61.626 59.479 2.147 RESID 79 (I): CB 38.387 38.387 35.787 2.600 RESID 79 (I): H 9.396 9.396 8.454 0.942 RESID 80 (G): N 117.437 117.437 113.224 4.213 RESID 80 (G): CA 43.610 43.610 42.422 1.188 RESID 80 (G): H 7.916 7.916 7.556 0.360 RESID 81 (D): N 118.860 118.860 118.816 0.044 RESID 81 (D): HA 4.673 4.673 4.400 0.273 RESID 81 (D): CA 55.034 55.034 58.331 -3.297 RESID 81 (D): CB 39.674 39.674 40.970 -1.296 RESID 81 (D): H 7.983 7.983 8.482 -0.499 RESID 82 (D): N 118.682 118.682 113.508 5.174 RESID 82 (D): HA 4.819 4.819 4.655 0.164 RESID 82 (D): CA 52.138 52.138 54.416 -2.278 RESID 82 (D): CB 40.994 40.994 41.750 -0.756 RESID 82 (D): H 9.164 9.164 8.874 0.290 RESID 83 (F): N 110.898 110.898 114.519 -3.621 RESID 83 (F): HA 5.850 5.850 5.662 0.188 RESID 83 (F): CA 54.965 54.965 55.182 -0.217 RESID 83 (F): CB 42.746 42.746 41.992 0.754 RESID 83 (F): H 6.887 6.887 7.109 -0.222 RESID 84 (L): N 121.119 121.119 121.819 -0.700 RESID 84 (L): HA 5.233 5.233 5.138 0.095 RESID 84 (L): CA 52.966 52.966 54.119 -1.153 RESID 84 (L): CB 47.408 47.408 45.623 1.785 RESID 84 (L): H 9.118 9.118 8.922 0.196 RESID 85 (T): N 125.430 125.430 125.763 -0.333 RESID 85 (T): HA 5.639 5.639 5.046 0.593 RESID 85 (T): CA 61.743 61.743 62.366 -0.623 RESID 85 (T): CB 69.835 69.835 69.243 0.591 RESID 85 (T): H 9.780 9.780 8.686 1.094 RESID 86 (I): N 126.778 126.778 128.865 -2.087 RESID 86 (I): HA 4.711 4.711 4.262 0.449 RESID 86 (I): CA 57.705 57.705 59.712 -2.007 RESID 86 (I): CB 39.344 39.344 37.053 2.291 RESID 86 (I): H 9.151 9.151 8.657 0.494 RESID 87 (N): N 124.785 124.785 127.294 -2.509 RESID 87 (N): HA 6.026 6.026 5.922 0.104 RESID 87 (N): CA 52.032 52.032 52.511 -0.479 RESID 87 (N): CB 39.679 39.679 41.173 -1.494 RESID 87 (N): H 8.680 8.680 8.973 -0.293 RESID 88 (K): N 122.617 122.617 123.092 -0.475 RESID 88 (K): HA 5.239 5.239 4.678 0.561 RESID 88 (K): CA 53.514 53.514 54.148 -0.634 RESID 88 (K): CB 36.255 36.255 34.704 1.551 RESID 88 (K): H 9.361 9.361 8.314 1.047 RESID 89 (D): N 121.211 121.211 120.540 0.671 RESID 89 (D): HA 4.461 4.461 4.715 -0.254 RESID 89 (D): CA 53.895 53.895 53.283 0.612 RESID 89 (D): CB 42.744 42.744 43.806 -1.062 RESID 89 (D): H 8.454 8.454 8.337 0.117 RESID 90 (R): N 124.551 124.551 124.288 0.263 RESID 90 (R): HA 4.074 4.074 4.164 -0.090 RESID 90 (R): CA 58.109 58.109 57.472 0.637 RESID 90 (R): CB 29.895 29.895 29.187 0.708 RESID 90 (R): H 8.475 8.475 8.545 -0.070 RESID 91 (M): N 115.821 115.821 117.338 -1.517 RESID 91 (M): HA 4.424 4.424 4.440 -0.016 RESID 91 (M): CA 55.206 55.206 57.167 -1.961 RESID 91 (M): CB 31.307 31.307 33.323 -2.016 RESID 91 (M): H 8.725 8.725 7.943 0.782 RESID 92 (V): N 119.922 119.922 119.621 0.301 RESID 92 (V): HA 4.106 4.106 4.225 -0.119 RESID 92 (V): CA 61.058 61.058 61.248 -0.191 RESID 92 (V): CB 33.144 33.144 33.191 -0.048 RESID 92 (V): H 7.348 7.348 7.302 0.046 RESID 93 (H): N 125.619 125.619 123.396 2.223 RESID 93 (H): HA 4.596 4.596 4.434 0.162 RESID 93 (H): CA 55.394 55.394 57.103 -1.709 RESID 93 (H): CB 31.658 31.658 31.755 -0.097 RESID 93 (H): H 8.851 8.851 8.479 0.372 RESID 94 (W): HA 5.000 5.000 4.428 0.573 RESID 94 (W): CA 60.000 60.000 59.892 0.108 RESID 94 (W): CB 30.000 30.000 30.232 -0.232 RESID 95 (N): HA 4.697 4.697 4.579 0.118 RESID 95 (N): CA 56.027 56.027 55.892 0.135 RESID 95 (N): CB 37.151 37.151 38.257 -1.106 RESID 96 (S): N 113.047 113.047 115.629 -2.582 RESID 96 (S): HA 4.628 4.628 4.398 0.230 RESID 96 (S): CA 60.183 60.183 61.105 -0.922 RESID 96 (S): CB 63.901 63.901 63.441 0.459 RESID 96 (S): H 8.064 8.064 8.587 -0.523 RESID 97 (I): N 116.621 116.621 121.944 -5.323 RESID 97 (I): HA 4.642 4.642 4.007 0.635 RESID 97 (I): CA 62.778 62.778 63.389 -0.611 RESID 97 (I): CB 42.427 42.427 38.017 4.410 RESID 97 (I): H 7.705 7.705 7.531 0.174 RESID 98 (K): N 120.198 120.198 121.409 -1.211 RESID 98 (K): HA 4.257 4.257 4.324 -0.067 RESID 98 (K): CA 62.713 62.713 62.077 0.636 RESID 98 (K): CB 30.973 30.973 31.032 -0.059 RESID 98 (K): H 9.132 9.132 8.167 0.965 RESID 99 (P): HA 4.284 4.284 4.353 -0.069 RESID 99 (P): CA 66.334 66.334 65.880 0.454 RESID 99 (P): CB 30.401 30.401 31.026 -0.625 RESID 100 (E): N 117.097 117.097 118.797 -1.700 RESID 100 (E): HA 4.152 4.152 4.061 0.091 RESID 100 (E): CA 58.819 58.819 59.290 -0.471 RESID 100 (E): CB 29.416 29.416 28.864 0.552 RESID 100 (E): H 7.447 7.447 7.626 -0.179 RESID 101 (I): N 118.326 118.326 120.588 -2.262 RESID 101 (I): HA 3.364 3.364 3.425 -0.061 RESID 101 (I): CA 63.361 63.361 65.646 -2.285 RESID 101 (I): CB 35.849 35.849 37.455 -1.606 RESID 101 (I): H 7.896 7.896 7.658 0.238 RESID 102 (I): N 118.368 118.368 119.361 -0.993 RESID 102 (I): HA 3.408 3.408 3.498 -0.090 RESID 102 (I): CA 66.246 66.246 65.550 0.696 RESID 102 (I): CB 37.240 37.240 37.422 -0.181 RESID 102 (I): H 8.243 8.243 8.094 0.149 RESID 103 (D): N 122.381 122.381 120.482 1.899 RESID 103 (D): HA 4.378 4.378 4.266 0.112 RESID 103 (D): CA 57.982 57.982 57.822 0.160 RESID 103 (D): CB 41.534 41.534 40.931 0.604 RESID 103 (D): H 7.900 7.900 7.795 0.105 RESID 104 (L): N 119.007 119.007 119.572 -0.565 RESID 104 (L): HA 3.998 3.998 4.001 -0.003 RESID 104 (L): CA 57.739 57.739 57.836 -0.097 RESID 104 (L): CB 42.142 42.142 41.791 0.351 RESID 104 (L): H 8.261 8.261 8.011 0.250 RESID 105 (L): N 120.443 120.443 118.880 1.563 RESID 105 (L): HA 3.987 3.987 4.223 -0.236 RESID 105 (L): CA 57.501 57.501 57.804 -0.303 RESID 105 (L): CB 42.087 42.087 41.316 0.771 RESID 105 (L): H 9.022 9.022 8.300 0.722 RESID 106 (T): N 114.821 114.821 115.114 -0.293 RESID 106 (T): HA 3.698 3.698 3.913 -0.215 RESID 106 (T): CA 67.610 67.610 66.954 0.656 RESID 106 (T): CB 68.325 68.325 68.635 -0.310 RESID 106 (T): H 8.273 8.273 7.275 0.998 RESID 107 (K): N 120.049 120.049 120.781 -0.732 RESID 107 (K): HA 3.907 3.907 3.817 0.090 RESID 107 (K): CA 59.455 59.455 58.989 0.466 RESID 107 (K): CB 32.362 32.362 31.732 0.630 RESID 107 (K): H 7.691 7.691 8.025 -0.334 RESID 108 (Q): N 118.375 118.375 118.919 -0.544 RESID 108 (Q): HA 4.018 4.018 4.191 -0.173 RESID 108 (Q): CA 57.983 57.983 59.055 -1.072 RESID 108 (Q): CB 27.655 27.655 28.661 -1.006 RESID 108 (Q): H 7.888 7.888 7.775 0.113 RESID 109 (L): N 118.066 118.066 117.620 0.446 RESID 109 (L): HA 4.182 4.182 4.531 -0.349 RESID 109 (L): CA 56.467 56.467 56.093 0.374 RESID 109 (L): CB 41.810 41.810 41.751 0.059 RESID 109 (L): H 8.269 8.269 7.604 0.665 RESID 110 (A): N 120.909 120.909 120.055 0.854 RESID 110 (A): HA 4.032 4.032 4.031 0.001 RESID 110 (A): CA 54.240 54.240 53.907 0.334 RESID 110 (A): CB 18.667 18.667 18.476 0.191 RESID 110 (A): H 8.171 8.171 7.565 0.606 RESID 111 (Y): N 114.611 114.611 117.540 -2.929 RESID 111 (Y): HA 4.642 4.642 4.601 0.041 RESID 111 (Y): CA 57.927 57.927 58.934 -1.007 RESID 111 (Y): CB 38.472 38.472 39.385 -0.913 RESID 111 (Y): H 7.763 7.763 7.572 0.191 RESID 112 (G): N 107.916 107.916 105.418 2.498 RESID 112 (G): CA 46.208 46.208 45.207 1.001 RESID 112 (G): H 7.941 7.941 7.798 0.143 RESID 113 (E): N 119.571 119.571 120.115 -0.544 RESID 113 (E): HA 4.390 4.390 4.023 0.367 RESID 113 (E): CA 56.025 56.025 58.092 -2.067 RESID 113 (E): CB 30.403 30.403 29.894 0.509 RESID 113 (E): H 8.166 8.166 8.725 -0.559 RESID 114 (D): N 121.457 121.457 116.638 4.819 RESID 114 (D): HA 4.625 4.625 4.530 0.095 RESID 114 (D): CA 55.075 55.075 54.430 0.645 RESID 114 (D): CB 40.997 40.997 40.735 0.262 RESID 114 (D): H 8.560 8.560 7.746 0.814 RESID 115 (V): N 120.645 120.645 119.621 1.024 RESID 115 (V): HA 4.079 4.079 4.021 0.058 RESID 115 (V): CA 63.518 63.518 63.897 -0.378 RESID 115 (V): CB 31.833 31.833 32.645 -0.812 RESID 115 (V): H 8.659 8.659 8.467 0.192 RESID 116 (I): N 120.775 120.775 115.983 4.792 RESID 116 (I): HA 4.663 4.663 4.382 0.281 RESID 116 (I): CA 59.736 59.736 60.217 -0.481 RESID 116 (I): CB 39.798 39.798 38.506 1.292 RESID 116 (I): H 7.881 7.881 7.729 0.152 RESID 117 (S): N 121.192 121.192 124.208 -3.016 RESID 117 (S): HA 4.641 4.641 4.300 0.341 RESID 117 (S): CA 57.846 57.846 60.777 -2.931 RESID 117 (S): CB 63.962 63.962 63.727 0.235 RESID 117 (S): H 8.767 8.767 8.717 0.050 RESID 118 (K): N 124.317 124.317 117.706 6.611 RESID 118 (K): HA 4.356 4.356 4.537 -0.181 RESID 118 (K): CA 56.537 56.537 55.906 0.631 RESID 118 (K): CB 33.050 33.050 33.437 -0.387 RESID 118 (K): H 8.633 8.633 8.281 0.352 N HA C CA CB H RESID 11 (M): -5.759 -0.065 ----- 1.040 2.023 -0.755 RESID 12 (N): 0.483 0.055 ----- -0.727 -0.073 0.411 RESID 13 (S): 0.115 -0.087 ----- 0.266 1.263 0.147 RESID 14 (Q): -2.441 -0.126 ----- 1.021 -1.170 0.475 RESID 15 (R): -1.121 -0.306 ----- 1.268 0.958 -0.614 RESID 16 (L): 2.024 0.105 ----- -0.295 0.193 0.055 RESID 17 (I): -1.144 0.295 ----- -0.682 0.133 0.244 RESID 18 (H): -0.610 0.350 ----- -1.676 1.016 0.542 RESID 19 (I): 0.202 -0.023 ----- -1.181 -1.129 0.018 RESID 20 (K): -0.196 0.089 ----- -0.470 0.542 0.535 RESID 21 (T): -6.966 0.857 ----- -2.254 0.963 -0.118 RESID 22 (L): -2.836 0.002 ----- 0.470 -0.552 0.590 RESID 23 (T): -0.786 -0.059 ----- 0.056 0.137 -0.394 RESID 24 (T): -1.850 0.218 ----- 1.823 -0.260 0.711 RESID 25 (P): ----- 0.083 ----- 0.459 -0.225 ----- RESID 26 (N): -3.404 0.185 ----- -1.593 1.140 -0.353 RESID 27 (E): 3.735 0.036 ----- 1.988 -1.020 0.766 RESID 28 (N): -0.311 0.169 ----- -0.496 0.974 -0.300 RESID 29 (A): 3.452 0.665 ----- 0.345 -0.275 0.590 RESID 30 (L): -1.363 0.033 ----- -0.207 0.268 0.003 RESID 31 (K): -3.710 0.482 ----- -0.661 2.605 -0.217 RESID 32 (F): -1.811 0.079 ----- -1.108 0.061 0.433 RESID 33 (L): -4.705 0.140 ----- 1.338 0.428 0.324 RESID 34 (S): -5.253 0.455 ----- -1.689 1.336 0.661 RESID 35 (T): -4.289 0.284 ----- -2.065 0.911 0.013 RESID 36 (D): -1.581 0.373 ----- -1.421 0.226 0.635 RESID 37 (G): 2.558 ----- ----- 0.642 ----- -0.358 RESID 38 (E): -0.258 0.083 ----- 0.934 -0.873 -0.054 RESID 39 (M): 0.927 0.171 ----- -0.671 -1.296 0.358 RESID 40 (L): -1.685 -0.323 ----- 1.989 -0.522 0.312 RESID 41 (Q): -3.485 0.180 ----- 0.433 4.314 0.990 RESID 42 (T): -11.549 -0.200 ----- -0.482 -0.103 -0.407 RESID 43 (R): 0.049 -0.227 ----- -0.664 -1.399 0.548 RESID 44 (G): 10.117 ----- ----- 0.305 ----- 1.801 RESID 45 (S): 2.994 -0.499 ----- 2.751 -0.882 0.451 RESID 46 (K): 1.790 -0.172 ----- 0.829 -0.452 0.180 RESID 47 (S): 2.384 0.319 ----- -0.903 0.724 0.262 RESID 48 (I): -3.616 0.374 ----- -1.418 3.689 0.706 RESID 49 (V): -1.063 0.238 ----- 0.337 1.651 0.226 RESID 50 (I): -2.412 0.213 ----- 0.818 2.777 1.022 RESID 51 (K): -0.859 0.021 ----- -0.294 0.453 1.103 RESID 52 (N): -5.050 -1.057 ----- 0.184 -1.188 -0.604 RESID 53 (T): -6.401 0.068 ----- -2.794 0.243 -1.181 RESID 54 (D): 3.407 0.144 ----- 1.240 -1.092 0.344 RESID 55 (E): -2.077 -0.024 ----- 0.694 0.347 -0.455 RESID 56 (N): -1.246 0.246 ----- 0.756 1.065 0.246 RESID 57 (L): 0.034 0.147 ----- 0.323 1.243 0.082 RESID 58 (I): 1.711 -0.286 ----- 2.399 0.579 1.263 RESID 59 (N): -1.614 0.065 ----- -0.772 -0.173 -0.152 RESID 60 (H): -0.789 0.230 ----- -0.666 -1.186 0.239 RESID 61 (S): 0.058 0.521 ----- -2.139 0.473 -0.020 RESID 62 (K): 2.690 -0.158 ----- -0.300 -0.866 0.353 RESID 63 (L): -0.163 0.060 ----- -0.184 0.251 0.182 RESID 64 (A): -1.424 -0.172 ----- 0.048 0.200 0.191 RESID 65 (Q): -2.834 0.038 ----- 0.138 0.101 0.614 RESID 66 (Q): -2.714 -0.018 ----- 0.080 1.091 0.458 RESID 67 (I): 0.284 -0.278 ----- 0.911 -0.777 0.425 RESID 68 (F): -2.822 -0.016 ----- 0.009 -0.658 0.347 RESID 69 (L): -3.089 0.231 ----- -0.556 1.085 -0.116 RESID 70 (Q): -0.959 0.100 ----- -0.698 -0.112 0.173 RESID 71 (C): -2.544 0.032 ----- -0.606 0.273 0.426 RESID 72 (P): ----- -0.083 ----- 0.234 -0.808 ----- RESID 73 (G): 1.312 ----- ----- 0.763 ----- 0.318 RESID 74 (V): -1.389 0.081 ----- 0.921 0.315 0.384 RESID 75 (E): 3.155 0.053 ----- 0.100 0.244 0.419 RESID 76 (S): -0.568 -0.484 ----- -0.248 -1.394 -0.077 RESID 77 (L): -2.837 0.258 ----- 0.171 1.037 0.395 RESID 78 (M): 0.877 0.346 ----- -0.505 0.953 1.112 RESID 79 (I): 0.253 -0.237 ----- 2.147 2.600 0.942 RESID 80 (G): 4.213 ----- ----- 1.188 ----- 0.360 RESID 81 (D): 0.044 0.273 ----- -3.297 -1.296 -0.499 RESID 82 (D): 5.174 0.164 ----- -2.278 -0.756 0.290 RESID 83 (F): -3.621 0.188 ----- -0.217 0.754 -0.222 RESID 84 (L): -0.700 0.095 ----- -1.153 1.785 0.196 RESID 85 (T): -0.333 0.593 ----- -0.623 0.591 1.094 RESID 86 (I): -2.087 0.449 ----- -2.007 2.291 0.494 RESID 87 (N): -2.509 0.104 ----- -0.479 -1.494 -0.293 RESID 88 (K): -0.475 0.561 ----- -0.634 1.551 1.047 RESID 89 (D): 0.671 -0.254 ----- 0.612 -1.062 0.117 RESID 90 (R): 0.263 -0.090 ----- 0.637 0.708 -0.070 RESID 91 (M): -1.517 -0.016 ----- -1.961 -2.016 0.782 RESID 92 (V): 0.301 -0.119 ----- -0.191 -0.048 0.046 RESID 93 (H): 2.223 0.162 ----- -1.709 -0.097 0.372 RESID 94 (W): ----- 0.573 ----- 0.108 -0.232 ----- RESID 95 (N): ----- 0.118 ----- 0.135 -1.106 ----- RESID 96 (S): -2.582 0.230 ----- -0.922 0.459 -0.523 RESID 97 (I): -5.323 0.635 ----- -0.611 4.410 0.174 RESID 98 (K): -1.211 -0.067 ----- 0.636 -0.059 0.965 RESID 99 (P): ----- -0.069 ----- 0.454 -0.625 ----- RESID 100 (E): -1.700 0.091 ----- -0.471 0.552 -0.179 RESID 101 (I): -2.262 -0.061 ----- -2.285 -1.606 0.238 RESID 102 (I): -0.993 -0.090 ----- 0.696 -0.181 0.149 RESID 103 (D): 1.899 0.112 ----- 0.160 0.604 0.105 RESID 104 (L): -0.565 -0.003 ----- -0.097 0.351 0.250 RESID 105 (L): 1.563 -0.236 ----- -0.303 0.771 0.722 RESID 106 (T): -0.293 -0.215 ----- 0.656 -0.310 0.998 RESID 107 (K): -0.732 0.090 ----- 0.466 0.630 -0.334 RESID 108 (Q): -0.544 -0.173 ----- -1.072 -1.006 0.113 RESID 109 (L): 0.446 -0.349 ----- 0.374 0.059 0.665 RESID 110 (A): 0.854 0.001 ----- 0.334 0.191 0.606 RESID 111 (Y): -2.929 0.041 ----- -1.007 -0.913 0.191 RESID 112 (G): 2.498 ----- ----- 1.001 ----- 0.143 RESID 113 (E): -0.544 0.367 ----- -2.067 0.509 -0.559 RESID 114 (D): 4.819 0.095 ----- 0.645 0.262 0.814 RESID 115 (V): 1.024 0.058 ----- -0.378 -0.812 0.192 RESID 116 (I): 4.792 0.281 ----- -0.481 1.292 0.152 RESID 117 (S): -3.016 0.341 ----- -2.931 0.235 0.050 RESID 118 (K): 6.611 -0.181 ----- 0.631 -0.387 0.352 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 103 Average Difference: 0.636 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 104 Average Difference: -0.076 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 108 Average Difference: 0.173 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 103 Average Difference: -0.256 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 103 Average Difference: -0.261 +/- 0.479 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.550 0.130 RESID 11 (M): N 120.918 120.918 124.625 -3.707 RESID 11 (M): HA 4.435 4.435 4.551 -0.116 RESID 11 (M): CA 55.736 55.736 56.044 -0.308 RESID 11 (M): CB 32.501 32.501 32.729 -0.228 RESID 11 (M): H 8.289 8.289 8.062 0.227 RESID 12 (N): N 120.356 120.356 123.467 -3.111 RESID 12 (N): HA 4.758 4.758 4.908 -0.150 RESID 12 (N): CA 53.488 53.488 52.267 1.221 RESID 12 (N): CB 38.576 38.576 38.876 -0.300 RESID 12 (N): H 8.583 8.583 8.761 -0.178 RESID 13 (S): N 116.582 116.582 114.940 1.642 RESID 13 (S): HA 4.378 4.378 4.373 0.005 RESID 13 (S): CA 58.842 58.842 58.606 0.236 RESID 13 (S): CB 63.403 63.403 63.069 0.334 RESID 13 (S): H 8.319 8.319 8.218 0.101 RESID 14 (Q): N 121.369 121.369 122.138 -0.769 RESID 14 (Q): HA 4.318 4.318 4.202 0.116 RESID 14 (Q): CA 56.099 56.099 56.211 -0.112 RESID 14 (Q): CB 28.944 28.944 28.262 0.682 RESID 14 (Q): H 8.365 8.365 7.941 0.424 RESID 15 (R): N 121.565 121.565 128.301 -6.736 RESID 15 (R): HA 4.314 4.314 4.527 -0.213 RESID 15 (R): CA 55.888 55.888 55.979 -0.091 RESID 15 (R): CB 30.427 30.427 29.435 0.992 RESID 15 (R): H 8.084 8.084 8.413 -0.329 RESID 16 (L): N 123.810 123.810 117.528 6.282 RESID 16 (L): HA 4.343 4.343 4.695 -0.352 RESID 16 (L): CA 54.640 54.640 53.279 1.361 RESID 16 (L): CB 42.062 42.062 44.663 -2.602 RESID 16 (L): H 8.254 8.254 7.637 0.617 RESID 17 (I): N 122.996 122.996 120.186 2.810 RESID 17 (I): HA 4.154 4.154 4.206 -0.052 RESID 17 (I): CA 60.214 60.214 60.566 -0.352 RESID 17 (I): CB 38.784 38.784 38.921 -0.137 RESID 17 (I): H 8.006 8.006 8.284 -0.278 RESID 18 (H): N 126.123 126.123 127.987 -1.864 RESID 18 (H): HA 4.845 4.845 4.542 0.303 RESID 18 (H): CA 55.205 55.205 56.262 -1.057 RESID 18 (H): CB 30.197 30.197 30.155 0.042 RESID 18 (H): H 9.025 9.025 8.471 0.554 RESID 19 (I): N 124.783 124.783 127.582 -2.799 RESID 19 (I): HA 4.990 4.990 4.547 0.443 RESID 19 (I): CA 57.508 57.508 58.516 -1.008 RESID 19 (I): CB 38.350 38.350 38.768 -0.418 RESID 19 (I): H 8.485 8.485 8.149 0.336 RESID 20 (K): N 128.184 128.184 129.214 -1.030 RESID 20 (K): HA 4.759 4.759 4.341 0.418 RESID 20 (K): CA 54.129 54.129 55.258 -1.129 RESID 20 (K): CB 35.641 35.641 33.955 1.686 RESID 20 (K): H 9.253 9.253 8.578 0.675 RESID 21 (T): N 114.649 114.649 122.412 -7.763 RESID 21 (T): HA 4.930 4.930 4.241 0.689 RESID 21 (T): CA 60.191 60.191 62.933 -2.742 RESID 21 (T): CB 69.966 69.966 68.874 1.093 RESID 21 (T): H 8.232 8.232 8.427 -0.195 RESID 22 (L): N 125.973 125.973 129.492 -3.519 RESID 22 (L): HA 4.679 4.679 4.612 0.067 RESID 22 (L): CA 53.753 53.753 53.230 0.523 RESID 22 (L): CB 45.134 45.134 45.465 -0.331 RESID 22 (L): H 9.156 9.156 8.587 0.569 RESID 23 (T): N 112.582 112.582 113.721 -1.139 RESID 23 (T): HA 4.281 4.281 4.234 0.047 RESID 23 (T): CA 61.474 61.474 61.258 0.216 RESID 23 (T): CB 69.759 69.759 69.836 -0.077 RESID 23 (T): H 7.912 7.912 8.223 -0.311 RESID 24 (T): N 112.952 112.952 112.809 0.143 RESID 24 (T): HA 5.040 5.040 4.755 0.285 RESID 24 (T): CA 60.000 60.000 58.932 1.068 RESID 24 (T): CB 69.872 69.872 69.741 0.131 RESID 24 (T): H 8.793 8.793 7.828 0.965 RESID 25 (P): HA 4.445 4.445 4.384 0.061 RESID 25 (P): CA 64.322 64.322 63.794 0.528 RESID 25 (P): CB 31.580 31.580 31.953 -0.374 RESID 26 (N): N 115.534 115.534 117.695 -2.161 RESID 26 (N): HA 4.935 4.935 4.699 0.236 RESID 26 (N): CA 51.037 51.037 52.512 -1.475 RESID 26 (N): CB 39.722 39.722 40.169 -0.447 RESID 26 (N): H 7.774 7.774 7.716 0.058 RESID 27 (E): N 127.099 127.099 122.615 4.484 RESID 27 (E): HA 4.410 4.410 4.132 0.278 RESID 27 (E): CA 58.958 58.958 58.732 0.226 RESID 27 (E): CB 29.105 29.105 29.707 -0.602 RESID 27 (E): H 9.428 9.428 8.820 0.608 RESID 28 (N): N 115.176 115.176 117.227 -2.051 RESID 28 (N): HA 4.986 4.986 5.046 -0.060 RESID 28 (N): CA 53.784 53.784 52.561 1.223 RESID 28 (N): CB 38.545 38.545 39.394 -0.849 RESID 28 (N): H 8.591 8.591 8.216 0.375 RESID 29 (A): N 123.317 123.317 122.995 0.322 RESID 29 (A): HA 6.376 6.376 5.664 0.712 RESID 29 (A): CA 51.310 51.310 50.340 0.970 RESID 29 (A): CB 22.158 22.158 21.621 0.537 RESID 29 (A): H 8.210 8.210 7.581 0.629 RESID 30 (L): N 124.426 124.426 126.633 -2.207 RESID 30 (L): HA 4.508 4.508 4.488 0.020 RESID 30 (L): CA 53.660 53.660 54.155 -0.495 RESID 30 (L): CB 46.551 46.551 45.809 0.743 RESID 30 (L): H 8.550 8.550 8.422 0.128 RESID 31 (K): N 123.555 123.555 123.965 -0.410 RESID 31 (K): HA 5.139 5.139 5.220 -0.081 RESID 31 (K): CA 55.083 55.083 54.204 0.879 RESID 31 (K): CB 35.171 35.171 34.674 0.497 RESID 31 (K): H 8.169 8.169 8.213 -0.044 RESID 32 (F): N 124.529 124.529 119.133 5.396 RESID 32 (F): HA 4.975 4.975 5.334 -0.359 RESID 32 (F): CA 56.474 56.474 56.522 -0.048 RESID 32 (F): CB 40.077 40.077 42.005 -1.928 RESID 32 (F): H 9.634 9.634 8.663 0.971 RESID 33 (L): N 122.712 122.712 126.904 -4.192 RESID 33 (L): HA 5.064 5.064 5.171 -0.107 RESID 33 (L): CA 54.387 54.387 53.078 1.308 RESID 33 (L): CB 45.826 45.826 45.657 0.169 RESID 33 (L): H 9.174 9.174 8.978 0.196 RESID 34 (S): N 117.120 117.120 121.496 -4.376 RESID 34 (S): HA 5.116 5.116 4.788 0.328 RESID 34 (S): CA 56.626 56.626 57.358 -0.732 RESID 34 (S): CB 64.053 64.053 63.025 1.028 RESID 34 (S): H 8.979 8.979 8.527 0.452 RESID 35 (T): N 117.097 117.097 114.508 2.589 RESID 35 (T): HA 4.460 4.460 4.530 -0.070 RESID 35 (T): CA 62.944 62.944 62.482 0.462 RESID 35 (T): CB 69.779 69.779 69.497 0.282 RESID 35 (T): H 8.646 8.646 8.086 0.560 RESID 36 (D): N 120.039 120.039 122.028 -1.989 RESID 36 (D): HA 4.855 4.855 4.623 0.232 RESID 36 (D): CA 54.741 54.741 55.489 -0.748 RESID 36 (D): CB 41.519 41.519 40.816 0.703 RESID 36 (D): H 8.711 8.711 8.442 0.269 RESID 37 (G): N 107.015 107.015 106.864 0.151 RESID 37 (G): CA 45.629 45.629 44.679 0.950 RESID 37 (G): H 8.020 8.020 8.130 -0.110 RESID 38 (E): N 120.021 120.021 122.331 -2.310 RESID 38 (E): HA 4.278 4.278 4.301 -0.023 RESID 38 (E): CA 57.143 57.143 56.074 1.069 RESID 38 (E): CB 29.317 29.317 28.699 0.618 RESID 38 (E): H 8.101 8.101 8.455 -0.354 RESID 39 (M): N 121.372 121.372 123.664 -2.292 RESID 39 (M): HA 4.799 4.799 4.383 0.416 RESID 39 (M): CA 54.229 54.229 55.258 -1.030 RESID 39 (M): CB 33.392 33.392 33.561 -0.169 RESID 39 (M): H 8.571 8.571 8.082 0.489 RESID 40 (L): N 121.913 121.913 123.877 -1.964 RESID 40 (L): HA 4.259 4.259 4.095 0.164 RESID 40 (L): CA 57.144 57.144 56.551 0.593 RESID 40 (L): CB 42.426 42.426 42.228 0.198 RESID 40 (L): H 8.572 8.572 8.847 -0.275 RESID 41 (Q): N 114.647 114.647 112.908 1.739 RESID 41 (Q): HA 4.668 4.668 4.506 0.162 RESID 41 (Q): CA 54.397 54.397 55.019 -0.622 RESID 41 (Q): CB 35.290 35.290 31.388 3.902 RESID 41 (Q): H 8.420 8.420 7.350 1.070 RESID 42 (T): N 111.706 111.706 116.537 -4.831 RESID 42 (T): HA 4.038 4.038 4.175 -0.137 RESID 42 (T): CA 63.082 63.082 63.357 -0.275 RESID 42 (T): CB 69.264 69.264 69.958 -0.694 RESID 42 (T): H 8.205 8.205 8.584 -0.379 RESID 43 (R): N 126.367 126.367 127.398 -1.031 RESID 43 (R): HA 4.149 4.149 4.242 -0.093 RESID 43 (R): CA 57.433 57.433 57.658 -0.225 RESID 43 (R): CB 28.927 28.927 29.444 -0.517 RESID 43 (R): H 8.885 8.885 8.941 -0.056 RESID 44 (G): N 116.299 116.299 108.111 8.188 RESID 44 (G): CA 44.876 44.876 45.172 -0.296 RESID 44 (G): H 9.999 9.999 7.741 2.258 RESID 45 (S): N 117.374 117.374 117.480 -0.106 RESID 45 (S): HA 4.316 4.316 4.452 -0.136 RESID 45 (S): CA 59.967 59.967 58.194 1.774 RESID 45 (S): CB 63.866 63.866 64.476 -0.610 RESID 45 (S): H 8.034 8.034 7.630 0.404 RESID 46 (K): N 124.024 124.024 119.782 4.242 RESID 46 (K): HA 4.257 4.257 4.511 -0.254 RESID 46 (K): CA 56.302 56.302 55.154 1.148 RESID 46 (K): CB 32.677 32.677 31.908 0.769 RESID 46 (K): H 8.560 8.560 8.239 0.321 RESID 47 (S): N 119.851 119.851 115.150 4.701 RESID 47 (S): HA 4.824 4.824 4.197 0.627 RESID 47 (S): CA 57.920 57.920 59.224 -1.304 RESID 47 (S): CB 63.770 63.770 61.591 2.179 RESID 47 (S): H 8.663 8.663 8.776 -0.113 RESID 48 (I): N 124.054 124.054 121.742 2.312 RESID 48 (I): HA 4.357 4.357 3.974 0.383 RESID 48 (I): CA 60.112 60.112 61.529 -1.417 RESID 48 (I): CB 41.097 41.097 37.332 3.765 RESID 48 (I): H 8.619 8.619 7.862 0.757 RESID 49 (V): N 128.260 128.260 128.915 -0.655 RESID 49 (V): HA 4.732 4.732 4.440 0.292 RESID 49 (V): CA 62.012 62.012 62.040 -0.028 RESID 49 (V): CB 32.611 32.611 31.660 0.951 RESID 49 (V): H 8.498 8.498 8.206 0.292 RESID 50 (I): N 127.715 127.715 129.688 -1.973 RESID 50 (I): HA 4.503 4.503 4.341 0.162 RESID 50 (I): CA 61.490 61.490 60.400 1.090 RESID 50 (I): CB 40.463 40.463 38.573 1.890 RESID 50 (I): H 9.236 9.236 8.317 0.919 RESID 51 (K): N 127.422 127.422 128.046 -0.624 RESID 51 (K): HA 4.660 4.660 4.394 0.266 RESID 51 (K): CA 55.550 55.550 56.574 -1.024 RESID 51 (K): CB 33.943 33.943 33.178 0.765 RESID 51 (K): H 9.673 9.673 8.761 0.912 RESID 52 (N): N 117.981 117.981 122.114 -4.133 RESID 52 (N): HA 2.748 2.748 3.487 -0.739 RESID 52 (N): CA 55.167 55.167 54.757 0.410 RESID 52 (N): CB 36.383 36.383 37.568 -1.185 RESID 52 (N): H 8.119 8.119 8.596 -0.477 RESID 53 (T): N 105.425 105.425 111.769 -6.344 RESID 53 (T): HA 4.218 4.218 4.178 0.040 RESID 53 (T): CA 60.619 60.619 62.797 -2.178 RESID 53 (T): CB 69.221 69.221 69.362 -0.141 RESID 53 (T): H 6.908 6.908 7.919 -1.011 RESID 54 (D): N 125.547 125.547 122.526 3.021 RESID 54 (D): HA 4.966 4.966 4.730 0.236 RESID 54 (D): CA 53.513 53.513 53.002 0.512 RESID 54 (D): CB 39.956 39.956 41.391 -1.435 RESID 54 (D): H 7.811 7.811 7.362 0.449 RESID 55 (E): N 123.946 123.946 127.204 -3.258 RESID 55 (E): HA 3.823 3.823 3.804 0.019 RESID 55 (E): CA 60.124 60.124 59.682 0.442 RESID 55 (E): CB 29.932 29.932 29.777 0.155 RESID 55 (E): H 7.919 7.919 8.219 -0.300 RESID 56 (N): N 115.295 115.295 117.956 -2.661 RESID 56 (N): HA 4.554 4.554 4.540 0.014 RESID 56 (N): CA 56.108 56.108 55.417 0.691 RESID 56 (N): CB 38.267 38.267 38.304 -0.037 RESID 56 (N): H 8.728 8.728 7.718 1.010 RESID 57 (L): N 120.223 120.223 119.368 0.855 RESID 57 (L): HA 4.235 4.235 4.199 0.036 RESID 57 (L): CA 57.589 57.589 57.822 -0.233 RESID 57 (L): CB 42.912 42.912 41.994 0.918 RESID 57 (L): H 7.621 7.621 7.982 -0.361 RESID 58 (I): N 120.489 120.489 117.475 3.014 RESID 58 (I): HA 3.536 3.536 3.836 -0.300 RESID 58 (I): CA 66.339 66.339 63.988 2.351 RESID 58 (I): CB 38.393 38.393 37.897 0.497 RESID 58 (I): H 8.461 8.461 7.272 1.189 RESID 59 (N): N 114.873 114.873 117.284 -2.411 RESID 59 (N): HA 4.478 4.478 4.348 0.130 RESID 59 (N): CA 54.955 54.955 55.681 -0.726 RESID 59 (N): CB 38.035 38.035 38.415 -0.380 RESID 59 (N): H 7.958 7.958 8.048 -0.090 RESID 60 (H): N 115.059 115.059 116.311 -1.252 RESID 60 (H): HA 4.768 4.768 4.475 0.293 RESID 60 (H): CA 56.337 56.337 57.640 -1.303 RESID 60 (H): CB 29.816 29.816 30.539 -0.723 RESID 60 (H): H 7.633 7.633 7.274 0.359 RESID 61 (S): N 115.447 115.447 113.992 1.455 RESID 61 (S): HA 5.135 5.135 4.970 0.165 RESID 61 (S): CA 56.072 56.072 55.613 0.459 RESID 61 (S): CB 63.806 63.806 63.494 0.312 RESID 61 (S): H 7.849 7.849 7.714 0.135 RESID 62 (K): N 132.090 132.090 129.314 2.776 RESID 62 (K): HA 4.044 4.044 4.198 -0.154 RESID 62 (K): CA 59.545 59.545 59.408 0.137 RESID 62 (K): CB 31.539 31.539 32.375 -0.836 RESID 62 (K): H 9.021 9.021 8.659 0.362 RESID 63 (L): N 118.793 118.793 118.586 0.207 RESID 63 (L): HA 4.126 4.126 4.016 0.110 RESID 63 (L): CA 57.650 57.650 57.805 -0.155 RESID 63 (L): CB 41.779 41.779 41.574 0.205 RESID 63 (L): H 8.567 8.567 8.184 0.383 RESID 64 (A): N 118.752 118.752 120.679 -1.927 RESID 64 (A): HA 3.620 3.620 3.645 -0.025 RESID 64 (A): CA 55.057 55.057 54.969 0.088 RESID 64 (A): CB 18.585 18.585 18.375 0.210 RESID 64 (A): H 7.645 7.645 7.549 0.096 RESID 65 (Q): N 115.176 115.176 118.219 -3.043 RESID 65 (Q): HA 3.946 3.946 3.969 -0.023 RESID 65 (Q): CA 59.257 59.257 59.153 0.104 RESID 65 (Q): CB 28.600 28.600 28.475 0.125 RESID 65 (Q): H 8.539 8.539 7.742 0.797 RESID 66 (Q): N 115.801 115.801 118.464 -2.663 RESID 66 (Q): HA 4.066 4.066 4.077 -0.011 RESID 66 (Q): CA 58.560 58.560 58.421 0.139 RESID 66 (Q): CB 29.497 29.497 28.383 1.114 RESID 66 (Q): H 8.125 8.125 7.882 0.243 RESID 67 (I): N 119.874 119.874 119.969 -0.095 RESID 67 (I): HA 3.337 3.337 3.559 -0.222 RESID 67 (I): CA 66.043 66.043 65.318 0.725 RESID 67 (I): CB 36.918 36.918 37.662 -0.744 RESID 67 (I): H 8.281 8.281 7.662 0.619 RESID 68 (F): N 114.873 114.873 117.857 -2.984 RESID 68 (F): HA 4.495 4.495 4.522 -0.027 RESID 68 (F): CA 60.691 60.691 60.161 0.530 RESID 68 (F): CB 37.648 37.648 38.301 -0.653 RESID 68 (F): H 8.255 8.255 7.887 0.368 RESID 69 (L): N 117.763 117.763 120.035 -2.272 RESID 69 (L): HA 4.295 4.295 4.092 0.203 RESID 69 (L): CA 57.336 57.336 57.544 -0.208 RESID 69 (L): CB 43.128 43.128 42.013 1.115 RESID 69 (L): H 7.747 7.747 7.791 -0.044 RESID 70 (Q): N 115.040 115.040 116.711 -1.671 RESID 70 (Q): HA 4.312 4.312 4.195 0.117 RESID 70 (Q): CA 57.230 57.230 57.887 -0.657 RESID 70 (Q): CB 30.022 30.022 29.953 0.069 RESID 70 (Q): H 8.308 8.308 8.138 0.170 RESID 71 (C): N 115.881 115.881 117.550 -1.669 RESID 71 (C): HA 4.958 4.958 4.871 0.087 RESID 71 (C): CA 55.401 55.401 56.018 -0.617 RESID 71 (C): CB 28.735 28.735 31.065 -2.330 RESID 71 (C): H 8.242 8.242 7.828 0.414 RESID 72 (P): HA 4.563 4.563 4.677 -0.114 RESID 72 (P): CA 64.009 64.009 63.481 0.528 RESID 72 (P): CB 31.411 31.411 31.903 -0.492 RESID 73 (G): N 106.975 106.975 107.716 -0.741 RESID 73 (G): CA 45.278 45.278 44.928 0.350 RESID 73 (G): H 8.657 8.657 7.628 1.029 RESID 74 (V): N 119.448 119.448 121.921 -2.473 RESID 74 (V): HA 3.980 3.980 3.900 0.080 RESID 74 (V): CA 63.801 63.801 62.947 0.854 RESID 74 (V): CB 31.500 31.500 30.894 0.606 RESID 74 (V): H 7.747 7.747 7.342 0.405 RESID 75 (E): N 129.063 129.063 127.142 1.921 RESID 75 (E): HA 4.467 4.467 4.216 0.251 RESID 75 (E): CA 58.030 58.030 58.654 -0.625 RESID 75 (E): CB 31.612 31.612 30.930 0.682 RESID 75 (E): H 8.994 8.994 8.601 0.393 RESID 76 (S): N 110.068 110.068 109.888 0.180 RESID 76 (S): HA 5.283 5.283 5.595 -0.312 RESID 76 (S): CA 57.395 57.395 57.672 -0.277 RESID 76 (S): CB 65.281 65.281 66.364 -1.083 RESID 76 (S): H 8.306 8.306 8.398 -0.092 RESID 77 (L): N 117.334 117.334 119.464 -2.130 RESID 77 (L): HA 5.401 5.401 5.158 0.243 RESID 77 (L): CA 53.581 53.581 53.420 0.161 RESID 77 (L): CB 46.173 46.173 45.202 0.971 RESID 77 (L): H 9.250 9.250 8.730 0.520 RESID 78 (M): N 121.119 121.119 120.329 0.790 RESID 78 (M): HA 5.367 5.367 4.985 0.382 RESID 78 (M): CA 53.966 53.966 54.628 -0.662 RESID 78 (M): CB 36.374 36.374 36.402 -0.028 RESID 78 (M): H 9.333 9.333 8.657 0.676 RESID 79 (I): N 127.512 127.512 126.914 0.598 RESID 79 (I): HA 3.992 3.992 4.303 -0.311 RESID 79 (I): CA 61.626 61.626 59.166 2.459 RESID 79 (I): CB 38.387 38.387 36.291 2.096 RESID 79 (I): H 9.396 9.396 8.441 0.955 RESID 80 (G): N 117.437 117.437 115.163 2.274 RESID 80 (G): CA 43.610 43.610 43.163 0.447 RESID 80 (G): H 7.916 7.916 7.845 0.071 RESID 81 (D): N 118.860 118.860 118.680 0.180 RESID 81 (D): HA 4.673 4.673 4.268 0.405 RESID 81 (D): CA 55.034 55.034 57.639 -2.605 RESID 81 (D): CB 39.674 39.674 40.912 -1.238 RESID 81 (D): H 7.983 7.983 8.268 -0.285 RESID 82 (D): N 118.682 118.682 113.732 4.950 RESID 82 (D): HA 4.819 4.819 4.717 0.102 RESID 82 (D): CA 52.138 52.138 53.273 -1.135 RESID 82 (D): CB 40.994 40.994 41.745 -0.751 RESID 82 (D): H 9.164 9.164 8.447 0.717 RESID 83 (F): N 110.898 110.898 115.446 -4.548 RESID 83 (F): HA 5.850 5.850 5.704 0.146 RESID 83 (F): CA 54.965 54.965 54.294 0.671 RESID 83 (F): CB 42.746 42.746 41.513 1.233 RESID 83 (F): H 6.887 6.887 7.304 -0.417 RESID 84 (L): N 121.119 121.119 125.468 -4.349 RESID 84 (L): HA 5.233 5.233 5.039 0.194 RESID 84 (L): CA 52.966 52.966 53.280 -0.314 RESID 84 (L): CB 47.408 47.408 44.084 3.324 RESID 84 (L): H 9.118 9.118 8.932 0.186 RESID 85 (T): N 125.430 125.430 125.698 -0.268 RESID 85 (T): HA 5.639 5.639 4.841 0.798 RESID 85 (T): CA 61.743 61.743 62.689 -0.946 RESID 85 (T): CB 69.835 69.835 69.146 0.689 RESID 85 (T): H 9.780 9.780 8.994 0.786 RESID 86 (I): N 126.778 126.778 127.912 -1.134 RESID 86 (I): HA 4.711 4.711 4.284 0.427 RESID 86 (I): CA 57.705 57.705 59.967 -2.262 RESID 86 (I): CB 39.344 39.344 37.620 1.724 RESID 86 (I): H 9.151 9.151 8.868 0.283 RESID 87 (N): N 124.785 124.785 126.228 -1.443 RESID 87 (N): HA 6.026 6.026 6.019 0.007 RESID 87 (N): CA 52.032 52.032 52.139 -0.107 RESID 87 (N): CB 39.679 39.679 40.970 -1.291 RESID 87 (N): H 8.680 8.680 8.780 -0.100 RESID 88 (K): N 122.617 122.617 122.874 -0.257 RESID 88 (K): HA 5.239 5.239 4.732 0.507 RESID 88 (K): CA 53.514 53.514 53.749 -0.235 RESID 88 (K): CB 36.255 36.255 34.481 1.774 RESID 88 (K): H 9.361 9.361 8.129 1.232 RESID 89 (D): N 121.211 121.211 120.802 0.409 RESID 89 (D): HA 4.461 4.461 4.565 -0.104 RESID 89 (D): CA 53.895 53.895 54.337 -0.442 RESID 89 (D): CB 42.744 42.744 43.020 -0.276 RESID 89 (D): H 8.454 8.454 8.229 0.225 RESID 90 (R): N 124.551 124.551 125.892 -1.341 RESID 90 (R): HA 4.074 4.074 3.945 0.129 RESID 90 (R): CA 58.109 58.109 58.314 -0.205 RESID 90 (R): CB 29.895 29.895 29.543 0.352 RESID 90 (R): H 8.475 8.475 8.753 -0.278 RESID 91 (M): N 115.821 115.821 116.995 -1.174 RESID 91 (M): HA 4.424 4.424 4.226 0.198 RESID 91 (M): CA 55.206 55.206 56.742 -1.536 RESID 91 (M): CB 31.307 31.307 33.140 -1.833 RESID 91 (M): H 8.725 8.725 7.709 1.016 RESID 92 (V): N 119.922 119.922 118.463 1.459 RESID 92 (V): HA 4.106 4.106 4.145 -0.039 RESID 92 (V): CA 61.058 61.058 61.096 -0.038 RESID 92 (V): CB 33.144 33.144 32.929 0.215 RESID 92 (V): H 7.348 7.348 7.417 -0.069 RESID 93 (H): N 125.619 125.619 125.560 0.059 RESID 93 (H): HA 4.596 4.596 4.424 0.172 RESID 93 (H): CA 55.394 55.394 57.140 -1.746 RESID 93 (H): CB 31.658 31.658 31.553 0.105 RESID 93 (H): H 8.851 8.851 8.635 0.216 RESID 94 (W): HA 5.000 5.000 4.551 0.449 RESID 94 (W): CA 60.000 60.000 59.992 0.008 RESID 94 (W): CB 30.000 30.000 29.771 0.229 RESID 95 (N): HA 4.697 4.697 4.559 0.138 RESID 95 (N): CA 56.027 56.027 55.520 0.507 RESID 95 (N): CB 37.151 37.151 38.221 -1.070 RESID 96 (S): N 113.047 113.047 116.021 -2.974 RESID 96 (S): HA 4.628 4.628 4.332 0.296 RESID 96 (S): CA 60.183 60.183 61.157 -0.974 RESID 96 (S): CB 63.901 63.901 63.410 0.491 RESID 96 (S): H 8.064 8.064 8.316 -0.252 RESID 97 (I): N 116.621 116.621 120.788 -4.167 RESID 97 (I): HA 4.642 4.642 4.017 0.625 RESID 97 (I): CA 62.778 62.778 63.265 -0.487 RESID 97 (I): CB 42.427 42.427 38.153 4.274 RESID 97 (I): H 7.705 7.705 7.646 0.059 RESID 98 (K): N 120.198 120.198 121.501 -1.303 RESID 98 (K): HA 4.257 4.257 4.246 0.011 RESID 98 (K): CA 62.713 62.713 62.102 0.611 RESID 98 (K): CB 30.973 30.973 30.931 0.042 RESID 98 (K): H 9.132 9.132 8.515 0.617 RESID 99 (P): HA 4.284 4.284 4.320 -0.036 RESID 99 (P): CA 66.334 66.334 65.966 0.368 RESID 99 (P): CB 30.401 30.401 31.006 -0.605 RESID 100 (E): N 117.097 117.097 118.695 -1.598 RESID 100 (E): HA 4.152 4.152 4.105 0.047 RESID 100 (E): CA 58.819 58.819 58.623 0.196 RESID 100 (E): CB 29.416 29.416 28.703 0.713 RESID 100 (E): H 7.447 7.447 7.863 -0.416 RESID 101 (I): N 118.326 118.326 120.906 -2.580 RESID 101 (I): HA 3.364 3.364 3.451 -0.087 RESID 101 (I): CA 63.361 63.361 65.463 -2.102 RESID 101 (I): CB 35.849 35.849 37.470 -1.621 RESID 101 (I): H 7.896 7.896 7.534 0.362 RESID 102 (I): N 118.368 118.368 119.649 -1.281 RESID 102 (I): HA 3.408 3.408 3.346 0.062 RESID 102 (I): CA 66.246 66.246 65.499 0.747 RESID 102 (I): CB 37.240 37.240 37.362 -0.122 RESID 102 (I): H 8.243 8.243 7.739 0.504 RESID 103 (D): N 122.381 122.381 120.039 2.342 RESID 103 (D): HA 4.378 4.378 4.340 0.038 RESID 103 (D): CA 57.982 57.982 57.628 0.354 RESID 103 (D): CB 41.534 41.534 40.898 0.636 RESID 103 (D): H 7.900 7.900 7.715 0.185 RESID 104 (L): N 119.007 119.007 119.493 -0.486 RESID 104 (L): HA 3.998 3.998 3.964 0.034 RESID 104 (L): CA 57.739 57.739 57.750 -0.011 RESID 104 (L): CB 42.142 42.142 41.815 0.327 RESID 104 (L): H 8.261 8.261 7.494 0.767 RESID 105 (L): N 120.443 120.443 119.156 1.287 RESID 105 (L): HA 3.987 3.987 4.053 -0.066 RESID 105 (L): CA 57.501 57.501 58.028 -0.527 RESID 105 (L): CB 42.087 42.087 41.087 1.000 RESID 105 (L): H 9.022 9.022 8.169 0.853 RESID 106 (T): N 114.821 114.821 115.630 -0.809 RESID 106 (T): HA 3.698 3.698 3.987 -0.289 RESID 106 (T): CA 67.610 67.610 66.746 0.864 RESID 106 (T): CB 68.325 68.325 68.586 -0.261 RESID 106 (T): H 8.273 8.273 7.632 0.641 RESID 107 (K): N 120.049 120.049 121.071 -1.022 RESID 107 (K): HA 3.907 3.907 4.092 -0.185 RESID 107 (K): CA 59.455 59.455 59.119 0.336 RESID 107 (K): CB 32.362 32.362 31.862 0.500 RESID 107 (K): H 7.691 7.691 7.510 0.181 RESID 108 (Q): N 118.375 118.375 119.198 -0.823 RESID 108 (Q): HA 4.018 4.018 4.221 -0.203 RESID 108 (Q): CA 57.983 57.983 58.825 -0.842 RESID 108 (Q): CB 27.655 27.655 28.757 -1.102 RESID 108 (Q): H 7.888 7.888 7.786 0.102 RESID 109 (L): N 118.066 118.066 117.649 0.417 RESID 109 (L): HA 4.182 4.182 4.186 -0.004 RESID 109 (L): CA 56.467 56.467 56.052 0.415 RESID 109 (L): CB 41.810 41.810 41.675 0.136 RESID 109 (L): H 8.269 8.269 7.856 0.413 RESID 110 (A): N 120.909 120.909 121.115 -0.206 RESID 110 (A): HA 4.032 4.032 4.029 0.003 RESID 110 (A): CA 54.240 54.240 54.420 -0.180 RESID 110 (A): CB 18.667 18.667 18.356 0.311 RESID 110 (A): H 8.171 8.171 7.492 0.679 RESID 111 (Y): N 114.611 114.611 117.138 -2.527 RESID 111 (Y): HA 4.642 4.642 4.504 0.138 RESID 111 (Y): CA 57.927 57.927 58.816 -0.889 RESID 111 (Y): CB 38.472 38.472 39.047 -0.575 RESID 111 (Y): H 7.763 7.763 7.778 -0.015 RESID 112 (G): N 107.916 107.916 107.871 0.045 RESID 112 (G): CA 46.208 46.208 44.920 1.288 RESID 112 (G): H 7.941 7.941 7.915 0.026 RESID 113 (E): N 119.571 119.571 119.485 0.086 RESID 113 (E): HA 4.390 4.390 4.324 0.066 RESID 113 (E): CA 56.025 56.025 55.289 0.736 RESID 113 (E): CB 30.403 30.403 31.012 -0.609 RESID 113 (E): H 8.166 8.166 7.842 0.324 RESID 114 (D): N 121.457 121.457 121.508 -0.051 RESID 114 (D): HA 4.625 4.625 4.790 -0.165 RESID 114 (D): CA 55.075 55.075 54.474 0.601 RESID 114 (D): CB 40.997 40.997 40.246 0.751 RESID 114 (D): H 8.560 8.560 8.515 0.045 RESID 115 (V): N 120.645 120.645 124.195 -3.550 RESID 115 (V): HA 4.079 4.079 3.668 0.411 RESID 115 (V): CA 63.518 63.518 65.733 -2.215 RESID 115 (V): CB 31.833 31.833 32.240 -0.407 RESID 115 (V): H 8.659 8.659 8.222 0.437 RESID 116 (I): N 120.775 120.775 115.995 4.780 RESID 116 (I): HA 4.663 4.663 4.251 0.412 RESID 116 (I): CA 59.736 59.736 61.637 -1.901 RESID 116 (I): CB 39.798 39.798 38.598 1.200 RESID 116 (I): H 7.881 7.881 8.112 -0.231 RESID 117 (S): N 121.192 121.192 114.319 6.873 RESID 117 (S): HA 4.641 4.641 4.712 -0.071 RESID 117 (S): CA 57.846 57.846 57.161 0.685 RESID 117 (S): CB 63.962 63.962 65.648 -1.686 RESID 117 (S): H 8.767 8.767 8.425 0.342 RESID 118 (K): N 124.317 124.317 123.305 1.012 RESID 118 (K): HA 4.356 4.356 4.237 0.119 RESID 118 (K): CA 56.537 56.537 57.401 -0.864 RESID 118 (K): CB 33.050 33.050 33.416 -0.367 RESID 118 (K): H 8.633 8.633 8.589 0.044 N HA C CA CB H RESID 11 (M): -3.707 -0.116 ----- -0.308 -0.228 0.227 RESID 12 (N): -3.111 -0.150 ----- 1.221 -0.300 -0.178 RESID 13 (S): 1.642 0.005 ----- 0.236 0.334 0.101 RESID 14 (Q): -0.769 0.116 ----- -0.112 0.682 0.424 RESID 15 (R): -6.736 -0.213 ----- -0.091 0.992 -0.329 RESID 16 (L): 6.282 -0.352 ----- 1.361 -2.602 0.617 RESID 17 (I): 2.810 -0.052 ----- -0.352 -0.137 -0.278 RESID 18 (H): -1.864 0.303 ----- -1.057 0.042 0.554 RESID 19 (I): -2.799 0.443 ----- -1.008 -0.418 0.336 RESID 20 (K): -1.030 0.418 ----- -1.129 1.686 0.675 RESID 21 (T): -7.763 0.689 ----- -2.742 1.093 -0.195 RESID 22 (L): -3.519 0.067 ----- 0.523 -0.331 0.569 RESID 23 (T): -1.139 0.047 ----- 0.216 -0.077 -0.311 RESID 24 (T): 0.143 0.285 ----- 1.068 0.131 0.965 RESID 25 (P): ----- 0.061 ----- 0.528 -0.374 ----- RESID 26 (N): -2.161 0.236 ----- -1.475 -0.447 0.058 RESID 27 (E): 4.484 0.278 ----- 0.226 -0.602 0.608 RESID 28 (N): -2.051 -0.060 ----- 1.223 -0.849 0.375 RESID 29 (A): 0.322 0.712 ----- 0.970 0.537 0.629 RESID 30 (L): -2.207 0.020 ----- -0.495 0.743 0.128 RESID 31 (K): -0.410 -0.081 ----- 0.879 0.497 -0.044 RESID 32 (F): 5.396 -0.359 ----- -0.048 -1.928 0.971 RESID 33 (L): -4.192 -0.107 ----- 1.308 0.169 0.196 RESID 34 (S): -4.376 0.328 ----- -0.732 1.028 0.452 RESID 35 (T): 2.589 -0.070 ----- 0.462 0.282 0.560 RESID 36 (D): -1.989 0.232 ----- -0.748 0.703 0.269 RESID 37 (G): 0.151 ----- ----- 0.950 ----- -0.110 RESID 38 (E): -2.310 -0.023 ----- 1.069 0.618 -0.354 RESID 39 (M): -2.292 0.416 ----- -1.030 -0.169 0.489 RESID 40 (L): -1.964 0.164 ----- 0.593 0.198 -0.275 RESID 41 (Q): 1.739 0.162 ----- -0.622 3.902 1.070 RESID 42 (T): -4.831 -0.137 ----- -0.275 -0.694 -0.379 RESID 43 (R): -1.031 -0.093 ----- -0.225 -0.517 -0.056 RESID 44 (G): 8.188 ----- ----- -0.296 ----- 2.258 RESID 45 (S): -0.106 -0.136 ----- 1.774 -0.610 0.404 RESID 46 (K): 4.242 -0.254 ----- 1.148 0.769 0.321 RESID 47 (S): 4.701 0.627 ----- -1.304 2.179 -0.113 RESID 48 (I): 2.312 0.383 ----- -1.417 3.765 0.757 RESID 49 (V): -0.655 0.292 ----- -0.028 0.951 0.292 RESID 50 (I): -1.973 0.162 ----- 1.090 1.890 0.919 RESID 51 (K): -0.624 0.266 ----- -1.024 0.765 0.912 RESID 52 (N): -4.133 -0.739 ----- 0.410 -1.185 -0.477 RESID 53 (T): -6.344 0.040 ----- -2.178 -0.141 -1.011 RESID 54 (D): 3.021 0.236 ----- 0.512 -1.435 0.449 RESID 55 (E): -3.258 0.019 ----- 0.442 0.155 -0.300 RESID 56 (N): -2.661 0.014 ----- 0.691 -0.037 1.010 RESID 57 (L): 0.855 0.036 ----- -0.233 0.918 -0.361 RESID 58 (I): 3.014 -0.300 ----- 2.351 0.497 1.189 RESID 59 (N): -2.411 0.130 ----- -0.726 -0.380 -0.090 RESID 60 (H): -1.252 0.293 ----- -1.303 -0.723 0.359 RESID 61 (S): 1.455 0.165 ----- 0.459 0.312 0.135 RESID 62 (K): 2.776 -0.154 ----- 0.137 -0.836 0.362 RESID 63 (L): 0.207 0.110 ----- -0.155 0.205 0.383 RESID 64 (A): -1.927 -0.025 ----- 0.088 0.210 0.096 RESID 65 (Q): -3.043 -0.023 ----- 0.104 0.125 0.797 RESID 66 (Q): -2.663 -0.011 ----- 0.139 1.114 0.243 RESID 67 (I): -0.095 -0.222 ----- 0.725 -0.744 0.619 RESID 68 (F): -2.984 -0.027 ----- 0.530 -0.653 0.368 RESID 69 (L): -2.272 0.203 ----- -0.208 1.115 -0.044 RESID 70 (Q): -1.671 0.117 ----- -0.657 0.069 0.170 RESID 71 (C): -1.669 0.087 ----- -0.617 -2.330 0.414 RESID 72 (P): ----- -0.114 ----- 0.528 -0.492 ----- RESID 73 (G): -0.741 ----- ----- 0.350 ----- 1.029 RESID 74 (V): -2.473 0.080 ----- 0.854 0.606 0.405 RESID 75 (E): 1.921 0.251 ----- -0.625 0.682 0.393 RESID 76 (S): 0.180 -0.312 ----- -0.277 -1.083 -0.092 RESID 77 (L): -2.130 0.243 ----- 0.161 0.971 0.520 RESID 78 (M): 0.790 0.382 ----- -0.662 -0.028 0.676 RESID 79 (I): 0.598 -0.311 ----- 2.459 2.096 0.955 RESID 80 (G): 2.274 ----- ----- 0.447 ----- 0.071 RESID 81 (D): 0.180 0.405 ----- -2.605 -1.238 -0.285 RESID 82 (D): 4.950 0.102 ----- -1.135 -0.751 0.717 RESID 83 (F): -4.548 0.146 ----- 0.671 1.233 -0.417 RESID 84 (L): -4.349 0.194 ----- -0.314 3.324 0.186 RESID 85 (T): -0.268 0.798 ----- -0.946 0.689 0.786 RESID 86 (I): -1.134 0.427 ----- -2.262 1.724 0.283 RESID 87 (N): -1.443 0.007 ----- -0.107 -1.291 -0.100 RESID 88 (K): -0.257 0.507 ----- -0.235 1.774 1.232 RESID 89 (D): 0.409 -0.104 ----- -0.442 -0.276 0.225 RESID 90 (R): -1.341 0.129 ----- -0.205 0.352 -0.278 RESID 91 (M): -1.174 0.198 ----- -1.536 -1.833 1.016 RESID 92 (V): 1.459 -0.039 ----- -0.038 0.215 -0.069 RESID 93 (H): 0.059 0.172 ----- -1.746 0.105 0.216 RESID 94 (W): ----- 0.449 ----- 0.008 0.229 ----- RESID 95 (N): ----- 0.138 ----- 0.507 -1.070 ----- RESID 96 (S): -2.974 0.296 ----- -0.974 0.491 -0.252 RESID 97 (I): -4.167 0.625 ----- -0.487 4.274 0.059 RESID 98 (K): -1.303 0.011 ----- 0.611 0.042 0.617 RESID 99 (P): ----- -0.036 ----- 0.368 -0.605 ----- RESID 100 (E): -1.598 0.047 ----- 0.196 0.713 -0.416 RESID 101 (I): -2.580 -0.087 ----- -2.102 -1.621 0.362 RESID 102 (I): -1.281 0.062 ----- 0.747 -0.122 0.504 RESID 103 (D): 2.342 0.038 ----- 0.354 0.636 0.185 RESID 104 (L): -0.486 0.034 ----- -0.011 0.327 0.767 RESID 105 (L): 1.287 -0.066 ----- -0.527 1.000 0.853 RESID 106 (T): -0.809 -0.289 ----- 0.864 -0.261 0.641 RESID 107 (K): -1.022 -0.185 ----- 0.336 0.500 0.181 RESID 108 (Q): -0.823 -0.203 ----- -0.842 -1.102 0.102 RESID 109 (L): 0.417 -0.004 ----- 0.415 0.136 0.413 RESID 110 (A): -0.206 0.003 ----- -0.180 0.311 0.679 RESID 111 (Y): -2.527 0.138 ----- -0.889 -0.575 -0.015 RESID 112 (G): 0.045 ----- ----- 1.288 ----- 0.026 RESID 113 (E): 0.086 0.066 ----- 0.736 -0.609 0.324 RESID 114 (D): -0.051 -0.165 ----- 0.601 0.751 0.045 RESID 115 (V): -3.550 0.411 ----- -2.215 -0.407 0.437 RESID 116 (I): 4.780 0.412 ----- -1.901 1.200 -0.231 RESID 117 (S): 6.873 -0.071 ----- 0.685 -1.686 0.342 RESID 118 (K): 1.012 0.119 ----- -0.864 -0.367 0.044 DATA CS_STAT_INFO N RMS: 2.889 ppm Count: 103 Average Difference: 0.575 +/- 2.845 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 104 Average Difference: -0.091 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 108 Average Difference: 0.094 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 103 Average Difference: -0.183 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 103 Average Difference: -0.301 +/- 0.474 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.680 4.680 4.463 0.217 RESID 11 (M): N 120.918 120.918 126.186 -5.268 RESID 11 (M): HA 4.435 4.435 4.368 0.067 RESID 11 (M): CA 55.736 55.736 54.989 0.747 RESID 11 (M): CB 32.501 32.501 32.513 -0.012 RESID 11 (M): H 8.289 8.289 7.816 0.473 RESID 12 (N): N 120.356 120.356 125.535 -5.179 RESID 12 (N): HA 4.758 4.758 4.778 -0.020 RESID 12 (N): CA 53.488 53.488 53.550 -0.062 RESID 12 (N): CB 38.576 38.576 39.197 -0.621 RESID 12 (N): H 8.583 8.583 8.606 -0.023 RESID 13 (S): N 116.582 116.582 120.101 -3.519 RESID 13 (S): HA 4.378 4.378 4.609 -0.231 RESID 13 (S): CA 58.842 58.842 58.160 0.682 RESID 13 (S): CB 63.403 63.403 63.993 -0.590 RESID 13 (S): H 8.319 8.319 8.766 -0.447 RESID 14 (Q): N 121.369 121.369 121.241 0.128 RESID 14 (Q): HA 4.318 4.318 4.383 -0.065 RESID 14 (Q): CA 56.099 56.099 55.884 0.215 RESID 14 (Q): CB 28.944 28.944 29.277 -0.333 RESID 14 (Q): H 8.365 8.365 7.849 0.516 RESID 15 (R): N 121.565 121.565 115.011 6.554 RESID 15 (R): HA 4.314 4.314 3.979 0.335 RESID 15 (R): CA 55.888 55.888 56.610 -0.722 RESID 15 (R): CB 30.427 30.427 27.912 2.515 RESID 15 (R): H 8.084 8.084 8.697 -0.613 RESID 16 (L): N 123.810 123.810 115.867 7.943 RESID 16 (L): HA 4.343 4.343 4.441 -0.098 RESID 16 (L): CA 54.640 54.640 53.436 1.204 RESID 16 (L): CB 42.062 42.062 40.873 1.189 RESID 16 (L): H 8.254 8.254 7.779 0.475 RESID 17 (I): N 122.996 122.996 124.049 -1.053 RESID 17 (I): HA 4.154 4.154 3.956 0.198 RESID 17 (I): CA 60.214 60.214 60.822 -0.608 RESID 17 (I): CB 38.784 38.784 37.094 1.690 RESID 17 (I): H 8.006 8.006 7.635 0.371 RESID 18 (H): N 126.123 126.123 126.583 -0.460 RESID 18 (H): HA 4.845 4.845 4.487 0.358 RESID 18 (H): CA 55.205 55.205 56.401 -1.196 RESID 18 (H): CB 30.197 30.197 30.288 -0.091 RESID 18 (H): H 9.025 9.025 7.940 1.085 RESID 19 (I): N 124.783 124.783 124.229 0.554 RESID 19 (I): HA 4.990 4.990 4.663 0.327 RESID 19 (I): CA 57.508 57.508 58.886 -1.378 RESID 19 (I): CB 38.350 38.350 39.059 -0.709 RESID 19 (I): H 8.485 8.485 8.386 0.099 RESID 20 (K): N 128.184 128.184 128.972 -0.788 RESID 20 (K): HA 4.759 4.759 4.578 0.181 RESID 20 (K): CA 54.129 54.129 55.482 -1.353 RESID 20 (K): CB 35.641 35.641 34.651 0.990 RESID 20 (K): H 9.253 9.253 8.749 0.504 RESID 21 (T): N 114.649 114.649 120.455 -5.806 RESID 21 (T): HA 4.930 4.930 4.877 0.053 RESID 21 (T): CA 60.191 60.191 60.859 -0.668 RESID 21 (T): CB 69.966 69.966 69.266 0.700 RESID 21 (T): H 8.232 8.232 8.315 -0.083 RESID 22 (L): N 125.973 125.973 129.483 -3.510 RESID 22 (L): HA 4.679 4.679 4.695 -0.016 RESID 22 (L): CA 53.753 53.753 53.208 0.545 RESID 22 (L): CB 45.134 45.134 45.744 -0.610 RESID 22 (L): H 9.156 9.156 8.624 0.532 RESID 23 (T): N 112.582 112.582 113.094 -0.512 RESID 23 (T): HA 4.281 4.281 4.250 0.031 RESID 23 (T): CA 61.474 61.474 61.969 -0.495 RESID 23 (T): CB 69.759 69.759 69.367 0.392 RESID 23 (T): H 7.912 7.912 8.236 -0.324 RESID 24 (T): N 112.952 112.952 115.939 -2.987 RESID 24 (T): HA 5.040 5.040 4.685 0.355 RESID 24 (T): CA 60.000 60.000 58.417 1.583 RESID 24 (T): CB 69.872 69.872 69.467 0.405 RESID 24 (T): H 8.793 8.793 8.330 0.463 RESID 25 (P): HA 4.445 4.445 4.333 0.112 RESID 25 (P): CA 64.322 64.322 64.302 0.020 RESID 25 (P): CB 31.580 31.580 31.929 -0.349 RESID 26 (N): N 115.534 115.534 118.844 -3.310 RESID 26 (N): HA 4.935 4.935 4.855 0.080 RESID 26 (N): CA 51.037 51.037 52.002 -0.965 RESID 26 (N): CB 39.722 39.722 40.273 -0.551 RESID 26 (N): H 7.774 7.774 7.577 0.197 RESID 27 (E): N 127.099 127.099 122.719 4.380 RESID 27 (E): HA 4.410 4.410 4.033 0.377 RESID 27 (E): CA 58.958 58.958 59.115 -0.157 RESID 27 (E): CB 29.105 29.105 29.385 -0.280 RESID 27 (E): H 9.428 9.428 8.819 0.609 RESID 28 (N): N 115.176 115.176 118.888 -3.712 RESID 28 (N): HA 4.986 4.986 4.487 0.499 RESID 28 (N): CA 53.784 53.784 55.987 -2.203 RESID 28 (N): CB 38.545 38.545 38.303 0.242 RESID 28 (N): H 8.591 8.591 8.320 0.271 RESID 29 (A): N 123.317 123.317 120.139 3.178 RESID 29 (A): HA 6.376 6.376 5.223 1.153 RESID 29 (A): CA 51.310 51.310 51.015 0.295 RESID 29 (A): CB 22.158 22.158 20.717 1.441 RESID 29 (A): H 8.210 8.210 8.013 0.197 RESID 30 (L): N 124.426 124.426 120.641 3.785 RESID 30 (L): HA 4.508 4.508 4.317 0.191 RESID 30 (L): CA 53.660 53.660 55.141 -1.481 RESID 30 (L): CB 46.551 46.551 46.328 0.223 RESID 30 (L): H 8.550 8.550 8.137 0.413 RESID 31 (K): N 123.555 123.555 125.617 -2.062 RESID 31 (K): HA 5.139 5.139 4.543 0.596 RESID 31 (K): CA 55.083 55.083 55.908 -0.826 RESID 31 (K): CB 35.171 35.171 33.540 1.631 RESID 31 (K): H 8.169 8.169 8.162 0.007 RESID 32 (F): N 124.529 124.529 125.431 -0.902 RESID 32 (F): HA 4.975 4.975 4.921 0.054 RESID 32 (F): CA 56.474 56.474 56.989 -0.515 RESID 32 (F): CB 40.077 40.077 40.983 -0.906 RESID 32 (F): H 9.634 9.634 8.995 0.639 RESID 33 (L): N 122.712 122.712 125.270 -2.558 RESID 33 (L): HA 5.064 5.064 4.924 0.140 RESID 33 (L): CA 54.387 54.387 53.605 0.782 RESID 33 (L): CB 45.826 45.826 46.001 -0.175 RESID 33 (L): H 9.174 9.174 9.055 0.119 RESID 34 (S): N 117.120 117.120 121.927 -4.807 RESID 34 (S): HA 5.116 5.116 4.942 0.174 RESID 34 (S): CA 56.626 56.626 57.102 -0.476 RESID 34 (S): CB 64.053 64.053 63.401 0.652 RESID 34 (S): H 8.979 8.979 8.353 0.626 RESID 35 (T): N 117.097 117.097 118.871 -1.774 RESID 35 (T): HA 4.460 4.460 4.519 -0.059 RESID 35 (T): CA 62.944 62.944 62.090 0.854 RESID 35 (T): CB 69.779 69.779 69.785 -0.006 RESID 35 (T): H 8.646 8.646 8.689 -0.043 RESID 36 (D): N 120.039 120.039 122.832 -2.793 RESID 36 (D): HA 4.855 4.855 4.467 0.388 RESID 36 (D): CA 54.741 54.741 56.442 -1.701 RESID 36 (D): CB 41.519 41.519 41.185 0.334 RESID 36 (D): H 8.711 8.711 8.129 0.582 RESID 37 (G): N 107.015 107.015 107.304 -0.289 RESID 37 (G): CA 45.629 45.629 45.614 0.015 RESID 37 (G): H 8.020 8.020 8.328 -0.308 RESID 38 (E): N 120.021 120.021 122.809 -2.788 RESID 38 (E): HA 4.278 4.278 4.278 0.000 RESID 38 (E): CA 57.143 57.143 56.154 0.989 RESID 38 (E): CB 29.317 29.317 29.419 -0.102 RESID 38 (E): H 8.101 8.101 8.367 -0.266 RESID 39 (M): N 121.372 121.372 123.457 -2.085 RESID 39 (M): HA 4.799 4.799 4.600 0.199 RESID 39 (M): CA 54.229 54.229 54.940 -0.711 RESID 39 (M): CB 33.392 33.392 34.657 -1.265 RESID 39 (M): H 8.571 8.571 8.631 -0.060 RESID 40 (L): N 121.913 121.913 122.278 -0.365 RESID 40 (L): HA 4.259 4.259 3.991 0.268 RESID 40 (L): CA 57.144 57.144 57.756 -0.612 RESID 40 (L): CB 42.426 42.426 42.095 0.331 RESID 40 (L): H 8.572 8.572 8.910 -0.338 RESID 41 (Q): N 114.647 114.647 115.147 -0.500 RESID 41 (Q): HA 4.668 4.668 4.448 0.220 RESID 41 (Q): CA 54.397 54.397 55.905 -1.508 RESID 41 (Q): CB 35.290 35.290 31.691 3.599 RESID 41 (Q): H 8.420 8.420 7.613 0.807 RESID 42 (T): N 111.706 111.706 111.150 0.556 RESID 42 (T): HA 4.038 4.038 4.378 -0.340 RESID 42 (T): CA 63.082 63.082 61.629 1.453 RESID 42 (T): CB 69.264 69.264 69.803 -0.539 RESID 42 (T): H 8.205 8.205 7.842 0.363 RESID 43 (R): N 126.367 126.367 121.918 4.449 RESID 43 (R): HA 4.149 4.149 4.536 -0.387 RESID 43 (R): CA 57.433 57.433 56.263 1.170 RESID 43 (R): CB 28.927 28.927 30.090 -1.163 RESID 43 (R): H 8.885 8.885 8.531 0.354 RESID 44 (G): N 116.299 116.299 111.334 4.965 RESID 44 (G): CA 44.876 44.876 44.952 -0.076 RESID 44 (G): H 9.999 9.999 8.514 1.485 RESID 45 (S): N 117.374 117.374 115.626 1.748 RESID 45 (S): HA 4.316 4.316 4.436 -0.120 RESID 45 (S): CA 59.967 59.967 57.774 2.193 RESID 45 (S): CB 63.866 63.866 64.187 -0.321 RESID 45 (S): H 8.034 8.034 8.189 -0.155 RESID 46 (K): N 124.024 124.024 120.406 3.618 RESID 46 (K): HA 4.257 4.257 4.622 -0.365 RESID 46 (K): CA 56.302 56.302 54.537 1.765 RESID 46 (K): CB 32.677 32.677 33.146 -0.469 RESID 46 (K): H 8.560 8.560 8.170 0.390 RESID 47 (S): N 119.851 119.851 115.922 3.929 RESID 47 (S): HA 4.824 4.824 4.415 0.409 RESID 47 (S): CA 57.920 57.920 58.973 -1.053 RESID 47 (S): CB 63.770 63.770 62.300 1.470 RESID 47 (S): H 8.663 8.663 8.506 0.157 RESID 48 (I): N 124.054 124.054 128.958 -4.904 RESID 48 (I): HA 4.357 4.357 3.989 0.368 RESID 48 (I): CA 60.112 60.112 61.328 -1.216 RESID 48 (I): CB 41.097 41.097 37.556 3.541 RESID 48 (I): H 8.619 8.619 8.420 0.199 RESID 49 (V): N 128.260 128.260 128.871 -0.611 RESID 49 (V): HA 4.732 4.732 4.331 0.401 RESID 49 (V): CA 62.012 62.012 62.731 -0.719 RESID 49 (V): CB 32.611 32.611 31.680 0.931 RESID 49 (V): H 8.498 8.498 8.320 0.178 RESID 50 (I): N 127.715 127.715 130.972 -3.257 RESID 50 (I): HA 4.503 4.503 4.346 0.157 RESID 50 (I): CA 61.490 61.490 60.384 1.106 RESID 50 (I): CB 40.463 40.463 38.029 2.434 RESID 50 (I): H 9.236 9.236 9.040 0.196 RESID 51 (K): N 127.422 127.422 127.289 0.133 RESID 51 (K): HA 4.660 4.660 4.745 -0.085 RESID 51 (K): CA 55.550 55.550 55.756 -0.206 RESID 51 (K): CB 33.943 33.943 33.958 -0.015 RESID 51 (K): H 9.673 9.673 8.157 1.516 RESID 52 (N): N 117.981 117.981 119.287 -1.306 RESID 52 (N): HA 2.748 2.748 3.722 -0.974 RESID 52 (N): CA 55.167 55.167 55.394 -0.227 RESID 52 (N): CB 36.383 36.383 37.895 -1.512 RESID 52 (N): H 8.119 8.119 9.099 -0.980 RESID 53 (T): N 105.425 105.425 111.685 -6.260 RESID 53 (T): HA 4.218 4.218 4.223 -0.005 RESID 53 (T): CA 60.619 60.619 62.818 -2.199 RESID 53 (T): CB 69.221 69.221 68.698 0.523 RESID 53 (T): H 6.908 6.908 8.032 -1.124 RESID 54 (D): N 125.547 125.547 124.749 0.798 RESID 54 (D): HA 4.966 4.966 4.784 0.182 RESID 54 (D): CA 53.513 53.513 54.466 -0.953 RESID 54 (D): CB 39.956 39.956 39.469 0.487 RESID 54 (D): H 7.811 7.811 7.748 0.063 RESID 55 (E): N 123.946 123.946 121.966 1.980 RESID 55 (E): HA 3.823 3.823 3.839 -0.016 RESID 55 (E): CA 60.124 60.124 59.578 0.546 RESID 55 (E): CB 29.932 29.932 29.755 0.177 RESID 55 (E): H 7.919 7.919 7.886 0.033 RESID 56 (N): N 115.295 115.295 118.060 -2.765 RESID 56 (N): HA 4.554 4.554 4.474 0.080 RESID 56 (N): CA 56.108 56.108 56.129 -0.021 RESID 56 (N): CB 38.267 38.267 37.837 0.430 RESID 56 (N): H 8.728 8.728 8.642 0.086 RESID 57 (L): N 120.223 120.223 119.667 0.556 RESID 57 (L): HA 4.235 4.235 4.341 -0.106 RESID 57 (L): CA 57.589 57.589 57.003 0.586 RESID 57 (L): CB 42.912 42.912 42.073 0.839 RESID 57 (L): H 7.621 7.621 7.570 0.051 RESID 58 (I): N 120.489 120.489 118.421 2.068 RESID 58 (I): HA 3.536 3.536 3.734 -0.198 RESID 58 (I): CA 66.339 66.339 65.062 1.277 RESID 58 (I): CB 38.393 38.393 37.837 0.557 RESID 58 (I): H 8.461 8.461 8.145 0.316 RESID 59 (N): N 114.873 114.873 116.572 -1.699 RESID 59 (N): HA 4.478 4.478 4.504 -0.026 RESID 59 (N): CA 54.955 54.955 54.943 0.012 RESID 59 (N): CB 38.035 38.035 38.156 -0.121 RESID 59 (N): H 7.958 7.958 8.177 -0.219 RESID 60 (H): N 115.059 115.059 115.596 -0.537 RESID 60 (H): HA 4.768 4.768 4.560 0.208 RESID 60 (H): CA 56.337 56.337 57.326 -0.989 RESID 60 (H): CB 29.816 29.816 30.721 -0.905 RESID 60 (H): H 7.633 7.633 7.467 0.166 RESID 61 (S): N 115.447 115.447 113.441 2.006 RESID 61 (S): HA 5.135 5.135 4.834 0.301 RESID 61 (S): CA 56.072 56.072 56.197 -0.125 RESID 61 (S): CB 63.806 63.806 63.942 -0.136 RESID 61 (S): H 7.849 7.849 7.719 0.130 RESID 62 (K): N 132.090 132.090 130.132 1.958 RESID 62 (K): HA 4.044 4.044 4.332 -0.288 RESID 62 (K): CA 59.545 59.545 58.390 1.155 RESID 62 (K): CB 31.539 31.539 31.982 -0.443 RESID 62 (K): H 9.021 9.021 8.967 0.054 RESID 63 (L): N 118.793 118.793 119.641 -0.848 RESID 63 (L): HA 4.126 4.126 3.982 0.144 RESID 63 (L): CA 57.650 57.650 58.216 -0.566 RESID 63 (L): CB 41.779 41.779 41.605 0.174 RESID 63 (L): H 8.567 8.567 8.171 0.396 RESID 64 (A): N 118.752 118.752 120.498 -1.746 RESID 64 (A): HA 3.620 3.620 3.881 -0.261 RESID 64 (A): CA 55.057 55.057 55.257 -0.200 RESID 64 (A): CB 18.585 18.585 18.308 0.276 RESID 64 (A): H 7.645 7.645 7.482 0.163 RESID 65 (Q): N 115.176 115.176 117.786 -2.610 RESID 65 (Q): HA 3.946 3.946 4.026 -0.080 RESID 65 (Q): CA 59.257 59.257 59.106 0.151 RESID 65 (Q): CB 28.600 28.600 28.601 -0.001 RESID 65 (Q): H 8.539 8.539 8.033 0.506 RESID 66 (Q): N 115.801 115.801 118.376 -2.575 RESID 66 (Q): HA 4.066 4.066 4.142 -0.076 RESID 66 (Q): CA 58.560 58.560 58.222 0.338 RESID 66 (Q): CB 29.497 29.497 28.380 1.117 RESID 66 (Q): H 8.125 8.125 7.900 0.225 RESID 67 (I): N 119.874 119.874 120.606 -0.732 RESID 67 (I): HA 3.337 3.337 3.626 -0.289 RESID 67 (I): CA 66.043 66.043 65.348 0.695 RESID 67 (I): CB 36.918 36.918 37.745 -0.827 RESID 67 (I): H 8.281 8.281 8.040 0.241 RESID 68 (F): N 114.873 114.873 117.320 -2.447 RESID 68 (F): HA 4.495 4.495 4.533 -0.038 RESID 68 (F): CA 60.691 60.691 61.129 -0.438 RESID 68 (F): CB 37.648 37.648 38.462 -0.814 RESID 68 (F): H 8.255 8.255 8.163 0.092 RESID 69 (L): N 117.763 117.763 120.586 -2.823 RESID 69 (L): HA 4.295 4.295 4.142 0.153 RESID 69 (L): CA 57.336 57.336 57.677 -0.341 RESID 69 (L): CB 43.128 43.128 42.130 0.998 RESID 69 (L): H 7.747 7.747 7.688 0.059 RESID 70 (Q): N 115.040 115.040 116.117 -1.077 RESID 70 (Q): HA 4.312 4.312 4.289 0.023 RESID 70 (Q): CA 57.230 57.230 57.681 -0.451 RESID 70 (Q): CB 30.022 30.022 30.339 -0.317 RESID 70 (Q): H 8.308 8.308 8.125 0.183 RESID 71 (C): N 115.881 115.881 118.373 -2.492 RESID 71 (C): HA 4.958 4.958 4.871 0.087 RESID 71 (C): CA 55.401 55.401 55.783 -0.382 RESID 71 (C): CB 28.735 28.735 29.133 -0.398 RESID 71 (C): H 8.242 8.242 7.816 0.426 RESID 72 (P): HA 4.563 4.563 4.698 -0.135 RESID 72 (P): CA 64.009 64.009 63.688 0.321 RESID 72 (P): CB 31.411 31.411 32.194 -0.783 RESID 73 (G): N 106.975 106.975 107.475 -0.500 RESID 73 (G): CA 45.278 45.278 44.758 0.520 RESID 73 (G): H 8.657 8.657 8.401 0.256 RESID 74 (V): N 119.448 119.448 121.347 -1.899 RESID 74 (V): HA 3.980 3.980 3.771 0.209 RESID 74 (V): CA 63.801 63.801 63.846 -0.045 RESID 74 (V): CB 31.500 31.500 31.363 0.137 RESID 74 (V): H 7.747 7.747 7.237 0.510 RESID 75 (E): N 129.063 129.063 126.872 2.191 RESID 75 (E): HA 4.467 4.467 4.456 0.011 RESID 75 (E): CA 58.030 58.030 58.175 -0.145 RESID 75 (E): CB 31.612 31.612 31.185 0.427 RESID 75 (E): H 8.994 8.994 8.617 0.377 RESID 76 (S): N 110.068 110.068 112.043 -1.975 RESID 76 (S): HA 5.283 5.283 5.264 0.019 RESID 76 (S): CA 57.395 57.395 57.416 -0.021 RESID 76 (S): CB 65.281 65.281 65.783 -0.502 RESID 76 (S): H 8.306 8.306 7.879 0.427 RESID 77 (L): N 117.334 117.334 122.905 -5.571 RESID 77 (L): HA 5.401 5.401 5.153 0.248 RESID 77 (L): CA 53.581 53.581 53.773 -0.192 RESID 77 (L): CB 46.173 46.173 45.912 0.261 RESID 77 (L): H 9.250 9.250 9.217 0.033 RESID 78 (M): N 121.119 121.119 123.546 -2.427 RESID 78 (M): HA 5.367 5.367 5.128 0.239 RESID 78 (M): CA 53.966 53.966 54.041 -0.075 RESID 78 (M): CB 36.374 36.374 34.888 1.486 RESID 78 (M): H 9.333 9.333 8.695 0.638 RESID 79 (I): N 127.512 127.512 127.556 -0.044 RESID 79 (I): HA 3.992 3.992 4.313 -0.321 RESID 79 (I): CA 61.626 61.626 59.311 2.315 RESID 79 (I): CB 38.387 38.387 36.218 2.169 RESID 79 (I): H 9.396 9.396 8.786 0.610 RESID 80 (G): N 117.437 117.437 113.167 4.270 RESID 80 (G): CA 43.610 43.610 43.002 0.608 RESID 80 (G): H 7.916 7.916 7.679 0.237 RESID 81 (D): N 118.860 118.860 119.298 -0.438 RESID 81 (D): HA 4.673 4.673 4.584 0.089 RESID 81 (D): CA 55.034 55.034 57.783 -2.749 RESID 81 (D): CB 39.674 39.674 41.111 -1.437 RESID 81 (D): H 7.983 7.983 8.371 -0.388 RESID 82 (D): N 118.682 118.682 115.471 3.211 RESID 82 (D): HA 4.819 4.819 4.666 0.153 RESID 82 (D): CA 52.138 52.138 55.792 -3.654 RESID 82 (D): CB 40.994 40.994 42.114 -1.120 RESID 82 (D): H 9.164 9.164 8.634 0.530 RESID 83 (F): N 110.898 110.898 115.829 -4.931 RESID 83 (F): HA 5.850 5.850 5.597 0.253 RESID 83 (F): CA 54.965 54.965 55.059 -0.094 RESID 83 (F): CB 42.746 42.746 41.808 0.938 RESID 83 (F): H 6.887 6.887 7.330 -0.443 RESID 84 (L): N 121.119 121.119 121.596 -0.477 RESID 84 (L): HA 5.233 5.233 5.249 -0.016 RESID 84 (L): CA 52.966 52.966 54.121 -1.155 RESID 84 (L): CB 47.408 47.408 45.867 1.541 RESID 84 (L): H 9.118 9.118 8.923 0.195 RESID 85 (T): N 125.430 125.430 125.335 0.095 RESID 85 (T): HA 5.639 5.639 5.205 0.434 RESID 85 (T): CA 61.743 61.743 62.259 -0.516 RESID 85 (T): CB 69.835 69.835 69.451 0.384 RESID 85 (T): H 9.780 9.780 8.963 0.817 RESID 86 (I): N 126.778 126.778 129.157 -2.379 RESID 86 (I): HA 4.711 4.711 4.323 0.388 RESID 86 (I): CA 57.705 57.705 59.585 -1.880 RESID 86 (I): CB 39.344 39.344 37.000 2.344 RESID 86 (I): H 9.151 9.151 8.797 0.354 RESID 87 (N): N 124.785 124.785 128.736 -3.951 RESID 87 (N): HA 6.026 6.026 5.511 0.515 RESID 87 (N): CA 52.032 52.032 52.313 -0.281 RESID 87 (N): CB 39.679 39.679 40.713 -1.034 RESID 87 (N): H 8.680 8.680 8.930 -0.250 RESID 88 (K): N 122.617 122.617 122.622 -0.005 RESID 88 (K): HA 5.239 5.239 4.901 0.338 RESID 88 (K): CA 53.514 53.514 53.591 -0.077 RESID 88 (K): CB 36.255 36.255 35.913 0.342 RESID 88 (K): H 9.361 9.361 8.026 1.335 RESID 89 (D): N 121.211 121.211 119.748 1.463 RESID 89 (D): HA 4.461 4.461 4.528 -0.067 RESID 89 (D): CA 53.895 53.895 54.920 -1.025 RESID 89 (D): CB 42.744 42.744 42.088 0.656 RESID 89 (D): H 8.454 8.454 8.072 0.382 RESID 90 (R): N 124.551 124.551 126.445 -1.894 RESID 90 (R): HA 4.074 4.074 3.961 0.113 RESID 90 (R): CA 58.109 58.109 58.283 -0.174 RESID 90 (R): CB 29.895 29.895 30.096 -0.201 RESID 90 (R): H 8.475 8.475 8.742 -0.267 RESID 91 (M): N 115.821 115.821 117.349 -1.528 RESID 91 (M): HA 4.424 4.424 4.276 0.148 RESID 91 (M): CA 55.206 55.206 54.996 0.210 RESID 91 (M): CB 31.307 31.307 32.283 -0.976 RESID 91 (M): H 8.725 8.725 7.697 1.028 RESID 92 (V): N 119.922 119.922 118.081 1.841 RESID 92 (V): HA 4.106 4.106 4.027 0.079 RESID 92 (V): CA 61.058 61.058 61.914 -0.856 RESID 92 (V): CB 33.144 33.144 32.627 0.517 RESID 92 (V): H 7.348 7.348 7.335 0.013 RESID 93 (H): N 125.619 125.619 121.595 4.024 RESID 93 (H): HA 4.596 4.596 4.768 -0.172 RESID 93 (H): CA 55.394 55.394 55.233 0.161 RESID 93 (H): CB 31.658 31.658 32.221 -0.563 RESID 93 (H): H 8.851 8.851 8.380 0.471 RESID 94 (W): HA 5.000 5.000 4.440 0.560 RESID 94 (W): CA 60.000 60.000 60.052 -0.052 RESID 94 (W): CB 30.000 30.000 29.354 0.646 RESID 95 (N): HA 4.697 4.697 4.463 0.234 RESID 95 (N): CA 56.027 56.027 55.783 0.244 RESID 95 (N): CB 37.151 37.151 38.348 -1.197 RESID 96 (S): N 113.047 113.047 112.483 0.564 RESID 96 (S): HA 4.628 4.628 4.612 0.016 RESID 96 (S): CA 60.183 60.183 59.274 0.909 RESID 96 (S): CB 63.901 63.901 64.222 -0.322 RESID 96 (S): H 8.064 8.064 7.679 0.385 RESID 97 (I): N 116.621 116.621 121.676 -5.055 RESID 97 (I): HA 4.642 4.642 4.212 0.430 RESID 97 (I): CA 62.778 62.778 63.121 -0.343 RESID 97 (I): CB 42.427 42.427 38.745 3.682 RESID 97 (I): H 7.705 7.705 7.352 0.353 RESID 98 (K): N 120.198 120.198 121.328 -1.130 RESID 98 (K): HA 4.257 4.257 4.405 -0.148 RESID 98 (K): CA 62.713 62.713 62.223 0.490 RESID 98 (K): CB 30.973 30.973 30.971 0.002 RESID 98 (K): H 9.132 9.132 8.317 0.815 RESID 99 (P): HA 4.284 4.284 4.331 -0.047 RESID 99 (P): CA 66.334 66.334 66.086 0.248 RESID 99 (P): CB 30.401 30.401 31.066 -0.665 RESID 100 (E): N 117.097 117.097 118.002 -0.905 RESID 100 (E): HA 4.152 4.152 4.128 0.024 RESID 100 (E): CA 58.819 58.819 58.279 0.540 RESID 100 (E): CB 29.416 29.416 28.855 0.561 RESID 100 (E): H 7.447 7.447 7.752 -0.305 RESID 101 (I): N 118.326 118.326 121.142 -2.816 RESID 101 (I): HA 3.364 3.364 3.472 -0.108 RESID 101 (I): CA 63.361 63.361 65.700 -2.339 RESID 101 (I): CB 35.849 35.849 37.500 -1.651 RESID 101 (I): H 7.896 7.896 7.730 0.166 RESID 102 (I): N 118.368 118.368 119.784 -1.416 RESID 102 (I): HA 3.408 3.408 3.499 -0.091 RESID 102 (I): CA 66.246 66.246 65.512 0.734 RESID 102 (I): CB 37.240 37.240 37.568 -0.328 RESID 102 (I): H 8.243 8.243 7.932 0.311 RESID 103 (D): N 122.381 122.381 120.074 2.307 RESID 103 (D): HA 4.378 4.378 4.366 0.012 RESID 103 (D): CA 57.982 57.982 57.507 0.475 RESID 103 (D): CB 41.534 41.534 40.886 0.647 RESID 103 (D): H 7.900 7.900 7.742 0.158 RESID 104 (L): N 119.007 119.007 120.406 -1.399 RESID 104 (L): HA 3.998 3.998 3.980 0.018 RESID 104 (L): CA 57.739 57.739 57.844 -0.105 RESID 104 (L): CB 42.142 42.142 41.933 0.209 RESID 104 (L): H 8.261 8.261 7.944 0.317 RESID 105 (L): N 120.443 120.443 117.994 2.449 RESID 105 (L): HA 3.987 3.987 4.054 -0.067 RESID 105 (L): CA 57.501 57.501 57.831 -0.330 RESID 105 (L): CB 42.087 42.087 41.022 1.065 RESID 105 (L): H 9.022 9.022 8.321 0.701 RESID 106 (T): N 114.821 114.821 115.460 -0.639 RESID 106 (T): HA 3.698 3.698 4.041 -0.343 RESID 106 (T): CA 67.610 67.610 66.597 1.013 RESID 106 (T): CB 68.325 68.325 68.766 -0.441 RESID 106 (T): H 8.273 8.273 7.675 0.598 RESID 107 (K): N 120.049 120.049 120.964 -0.915 RESID 107 (K): HA 3.907 3.907 3.894 0.013 RESID 107 (K): CA 59.455 59.455 59.318 0.137 RESID 107 (K): CB 32.362 32.362 31.713 0.649 RESID 107 (K): H 7.691 7.691 7.782 -0.091 RESID 108 (Q): N 118.375 118.375 119.889 -1.514 RESID 108 (Q): HA 4.018 4.018 3.508 0.510 RESID 108 (Q): CA 57.983 57.983 58.475 -0.492 RESID 108 (Q): CB 27.655 27.655 28.598 -0.943 RESID 108 (Q): H 7.888 7.888 7.647 0.241 RESID 109 (L): N 118.066 118.066 117.512 0.554 RESID 109 (L): HA 4.182 4.182 4.372 -0.190 RESID 109 (L): CA 56.467 56.467 55.949 0.518 RESID 109 (L): CB 41.810 41.810 41.597 0.213 RESID 109 (L): H 8.269 8.269 7.387 0.882 RESID 110 (A): N 120.909 120.909 120.761 0.148 RESID 110 (A): HA 4.032 4.032 4.054 -0.022 RESID 110 (A): CA 54.240 54.240 54.615 -0.375 RESID 110 (A): CB 18.667 18.667 19.015 -0.348 RESID 110 (A): H 8.171 8.171 7.375 0.796 RESID 111 (Y): N 114.611 114.611 114.268 0.343 RESID 111 (Y): HA 4.642 4.642 4.892 -0.250 RESID 111 (Y): CA 57.927 57.927 56.456 1.470 RESID 111 (Y): CB 38.472 38.472 39.670 -1.198 RESID 111 (Y): H 7.763 7.763 7.089 0.674 RESID 112 (G): N 107.916 107.916 108.636 -0.720 RESID 112 (G): CA 46.208 46.208 43.612 2.596 RESID 112 (G): H 7.941 7.941 7.697 0.244 RESID 113 (E): N 119.571 119.571 118.554 1.017 RESID 113 (E): HA 4.390 4.390 4.467 -0.077 RESID 113 (E): CA 56.025 56.025 56.957 -0.932 RESID 113 (E): CB 30.403 30.403 30.794 -0.391 RESID 113 (E): H 8.166 8.166 8.724 -0.558 RESID 114 (D): N 121.457 121.457 117.761 3.696 RESID 114 (D): HA 4.625 4.625 5.120 -0.495 RESID 114 (D): CA 55.075 55.075 52.950 2.124 RESID 114 (D): CB 40.997 40.997 44.063 -3.066 RESID 114 (D): H 8.560 8.560 7.736 0.824 RESID 115 (V): N 120.645 120.645 120.003 0.642 RESID 115 (V): HA 4.079 4.079 4.294 -0.215 RESID 115 (V): CA 63.518 63.518 64.262 -0.744 RESID 115 (V): CB 31.833 31.833 33.044 -1.211 RESID 115 (V): H 8.659 8.659 8.201 0.458 RESID 116 (I): N 120.775 120.775 116.699 4.076 RESID 116 (I): HA 4.663 4.663 4.267 0.396 RESID 116 (I): CA 59.736 59.736 61.448 -1.712 RESID 116 (I): CB 39.798 39.798 39.230 0.569 RESID 116 (I): H 7.881 7.881 8.121 -0.240 RESID 117 (S): N 121.192 121.192 112.661 8.531 RESID 117 (S): HA 4.641 4.641 4.161 0.480 RESID 117 (S): CA 57.846 57.846 59.130 -1.284 RESID 117 (S): CB 63.962 63.962 62.600 1.362 RESID 117 (S): H 8.767 8.767 8.461 0.305 RESID 118 (K): N 124.317 124.317 121.295 3.022 RESID 118 (K): HA 4.356 4.356 4.268 0.088 RESID 118 (K): CA 56.537 56.537 56.156 0.381 RESID 118 (K): CB 33.050 33.050 31.479 1.571 RESID 118 (K): H 8.633 8.633 8.173 0.460 N HA C CA CB H RESID 11 (M): -5.268 0.067 ----- 0.747 -0.012 0.473 RESID 12 (N): -5.179 -0.020 ----- -0.062 -0.621 -0.023 RESID 13 (S): -3.519 -0.231 ----- 0.682 -0.590 -0.447 RESID 14 (Q): 0.128 -0.065 ----- 0.215 -0.333 0.516 RESID 15 (R): 6.554 0.335 ----- -0.722 2.515 -0.613 RESID 16 (L): 7.943 -0.098 ----- 1.204 1.189 0.475 RESID 17 (I): -1.053 0.198 ----- -0.608 1.690 0.371 RESID 18 (H): -0.460 0.358 ----- -1.196 -0.091 1.085 RESID 19 (I): 0.554 0.327 ----- -1.378 -0.709 0.099 RESID 20 (K): -0.788 0.181 ----- -1.353 0.990 0.504 RESID 21 (T): -5.806 0.053 ----- -0.668 0.700 -0.083 RESID 22 (L): -3.510 -0.016 ----- 0.545 -0.610 0.532 RESID 23 (T): -0.512 0.031 ----- -0.495 0.392 -0.324 RESID 24 (T): -2.987 0.355 ----- 1.583 0.405 0.463 RESID 25 (P): ----- 0.112 ----- 0.020 -0.349 ----- RESID 26 (N): -3.310 0.080 ----- -0.965 -0.551 0.197 RESID 27 (E): 4.380 0.377 ----- -0.157 -0.280 0.609 RESID 28 (N): -3.712 0.499 ----- -2.203 0.242 0.271 RESID 29 (A): 3.178 1.153 ----- 0.295 1.441 0.197 RESID 30 (L): 3.785 0.191 ----- -1.481 0.223 0.413 RESID 31 (K): -2.062 0.596 ----- -0.826 1.631 0.007 RESID 32 (F): -0.902 0.054 ----- -0.515 -0.906 0.639 RESID 33 (L): -2.558 0.140 ----- 0.782 -0.175 0.119 RESID 34 (S): -4.807 0.174 ----- -0.476 0.652 0.626 RESID 35 (T): -1.774 -0.059 ----- 0.854 -0.006 -0.043 RESID 36 (D): -2.793 0.388 ----- -1.701 0.334 0.582 RESID 37 (G): -0.289 ----- ----- 0.015 ----- -0.308 RESID 38 (E): -2.788 0.000 ----- 0.989 -0.102 -0.266 RESID 39 (M): -2.085 0.199 ----- -0.711 -1.265 -0.060 RESID 40 (L): -0.365 0.268 ----- -0.612 0.331 -0.338 RESID 41 (Q): -0.500 0.220 ----- -1.508 3.599 0.807 RESID 42 (T): 0.556 -0.340 ----- 1.453 -0.539 0.363 RESID 43 (R): 4.449 -0.387 ----- 1.170 -1.163 0.354 RESID 44 (G): 4.965 ----- ----- -0.076 ----- 1.485 RESID 45 (S): 1.748 -0.120 ----- 2.193 -0.321 -0.155 RESID 46 (K): 3.618 -0.365 ----- 1.765 -0.469 0.390 RESID 47 (S): 3.929 0.409 ----- -1.053 1.470 0.157 RESID 48 (I): -4.904 0.368 ----- -1.216 3.541 0.199 RESID 49 (V): -0.611 0.401 ----- -0.719 0.931 0.178 RESID 50 (I): -3.257 0.157 ----- 1.106 2.434 0.196 RESID 51 (K): 0.133 -0.085 ----- -0.206 -0.015 1.516 RESID 52 (N): -1.306 -0.974 ----- -0.227 -1.512 -0.980 RESID 53 (T): -6.260 -0.005 ----- -2.199 0.523 -1.124 RESID 54 (D): 0.798 0.182 ----- -0.953 0.487 0.063 RESID 55 (E): 1.980 -0.016 ----- 0.546 0.177 0.033 RESID 56 (N): -2.765 0.080 ----- -0.021 0.430 0.086 RESID 57 (L): 0.556 -0.106 ----- 0.586 0.839 0.051 RESID 58 (I): 2.068 -0.198 ----- 1.277 0.557 0.316 RESID 59 (N): -1.699 -0.026 ----- 0.012 -0.121 -0.219 RESID 60 (H): -0.537 0.208 ----- -0.989 -0.905 0.166 RESID 61 (S): 2.006 0.301 ----- -0.125 -0.136 0.130 RESID 62 (K): 1.958 -0.288 ----- 1.155 -0.443 0.054 RESID 63 (L): -0.848 0.144 ----- -0.566 0.174 0.396 RESID 64 (A): -1.746 -0.261 ----- -0.200 0.276 0.163 RESID 65 (Q): -2.610 -0.080 ----- 0.151 -0.001 0.506 RESID 66 (Q): -2.575 -0.076 ----- 0.338 1.117 0.225 RESID 67 (I): -0.732 -0.289 ----- 0.695 -0.827 0.241 RESID 68 (F): -2.447 -0.038 ----- -0.438 -0.814 0.092 RESID 69 (L): -2.823 0.153 ----- -0.341 0.998 0.059 RESID 70 (Q): -1.077 0.023 ----- -0.451 -0.317 0.183 RESID 71 (C): -2.492 0.087 ----- -0.382 -0.398 0.426 RESID 72 (P): ----- -0.135 ----- 0.321 -0.783 ----- RESID 73 (G): -0.500 ----- ----- 0.520 ----- 0.256 RESID 74 (V): -1.899 0.209 ----- -0.045 0.137 0.510 RESID 75 (E): 2.191 0.011 ----- -0.145 0.427 0.377 RESID 76 (S): -1.975 0.019 ----- -0.021 -0.502 0.427 RESID 77 (L): -5.571 0.248 ----- -0.192 0.261 0.033 RESID 78 (M): -2.427 0.239 ----- -0.075 1.486 0.638 RESID 79 (I): -0.044 -0.321 ----- 2.315 2.169 0.610 RESID 80 (G): 4.270 ----- ----- 0.608 ----- 0.237 RESID 81 (D): -0.438 0.089 ----- -2.749 -1.437 -0.388 RESID 82 (D): 3.211 0.153 ----- -3.654 -1.120 0.530 RESID 83 (F): -4.931 0.253 ----- -0.094 0.938 -0.443 RESID 84 (L): -0.477 -0.016 ----- -1.155 1.541 0.195 RESID 85 (T): 0.095 0.434 ----- -0.516 0.384 0.817 RESID 86 (I): -2.379 0.388 ----- -1.880 2.344 0.354 RESID 87 (N): -3.951 0.515 ----- -0.281 -1.034 -0.250 RESID 88 (K): -0.005 0.338 ----- -0.077 0.342 1.335 RESID 89 (D): 1.463 -0.067 ----- -1.025 0.656 0.382 RESID 90 (R): -1.894 0.113 ----- -0.174 -0.201 -0.267 RESID 91 (M): -1.528 0.148 ----- 0.210 -0.976 1.028 RESID 92 (V): 1.841 0.079 ----- -0.856 0.517 0.013 RESID 93 (H): 4.024 -0.172 ----- 0.161 -0.563 0.471 RESID 94 (W): ----- 0.560 ----- -0.052 0.646 ----- RESID 95 (N): ----- 0.234 ----- 0.244 -1.197 ----- RESID 96 (S): 0.564 0.016 ----- 0.909 -0.322 0.385 RESID 97 (I): -5.055 0.430 ----- -0.343 3.682 0.353 RESID 98 (K): -1.130 -0.148 ----- 0.490 0.002 0.815 RESID 99 (P): ----- -0.047 ----- 0.248 -0.665 ----- RESID 100 (E): -0.905 0.024 ----- 0.540 0.561 -0.305 RESID 101 (I): -2.816 -0.108 ----- -2.339 -1.651 0.166 RESID 102 (I): -1.416 -0.091 ----- 0.734 -0.328 0.311 RESID 103 (D): 2.307 0.012 ----- 0.475 0.647 0.158 RESID 104 (L): -1.399 0.018 ----- -0.105 0.209 0.317 RESID 105 (L): 2.449 -0.067 ----- -0.330 1.065 0.701 RESID 106 (T): -0.639 -0.343 ----- 1.013 -0.441 0.598 RESID 107 (K): -0.915 0.013 ----- 0.137 0.649 -0.091 RESID 108 (Q): -1.514 0.510 ----- -0.492 -0.943 0.241 RESID 109 (L): 0.554 -0.190 ----- 0.518 0.213 0.882 RESID 110 (A): 0.148 -0.022 ----- -0.375 -0.348 0.796 RESID 111 (Y): 0.343 -0.250 ----- 1.470 -1.198 0.674 RESID 112 (G): -0.720 ----- ----- 2.596 ----- 0.244 RESID 113 (E): 1.017 -0.077 ----- -0.932 -0.391 -0.558 RESID 114 (D): 3.696 -0.495 ----- 2.124 -3.066 0.824 RESID 115 (V): 0.642 -0.215 ----- -0.744 -1.211 0.458 RESID 116 (I): 4.076 0.396 ----- -1.712 0.569 -0.240 RESID 117 (S): 8.531 0.480 ----- -1.284 1.362 0.305 RESID 118 (K): 3.022 0.088 ----- 0.381 1.571 0.460 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 103 Average Difference: 0.393 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 104 Average Difference: -0.079 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 108 Average Difference: 0.121 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 103 Average Difference: -0.191 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 103 Average Difference: -0.256 +/- 0.440 ppm