For BMRB entry 19282: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.384 4.384 4.852 -0.468 RESID 2 (A): C 177.184 177.184 177.354 -0.170 RESID 2 (A): CA 52.459 52.459 50.656 1.803 RESID 2 (A): CB 19.488 19.488 20.737 -1.249 RESID 3 (K): N 120.996 120.996 125.951 -4.955 RESID 3 (K): HA 4.319 4.319 4.044 0.275 RESID 3 (K): C 176.038 176.038 176.083 -0.045 RESID 3 (K): CA 56.188 56.188 58.308 -2.120 RESID 3 (K): CB 33.261 33.261 32.949 0.312 RESID 3 (K): H 8.272 8.272 8.363 -0.091 RESID 4 (L): N 124.847 124.847 116.654 8.193 RESID 4 (L): HA 4.396 4.396 4.596 -0.200 RESID 4 (L): C 175.745 175.745 175.617 0.128 RESID 4 (L): CA 54.792 54.792 53.042 1.750 RESID 4 (L): CB 42.683 42.683 45.275 -2.592 RESID 4 (L): H 8.247 8.247 7.690 0.557 RESID 5 (E): N 120.599 120.599 119.362 1.237 RESID 5 (E): HA 4.519 4.519 4.508 0.011 RESID 5 (E): C 176.076 176.076 175.950 0.126 RESID 5 (E): CA 54.997 54.997 55.490 -0.493 RESID 5 (E): CB 32.353 32.353 30.666 1.687 RESID 5 (E): H 8.093 8.093 8.343 -0.250 RESID 6 (C): N 120.079 120.079 119.462 0.617 RESID 6 (C): HA 4.736 4.736 4.743 -0.007 RESID 6 (C): C 172.237 172.237 172.549 -0.312 RESID 6 (C): CA 53.218 53.218 55.276 -2.058 RESID 6 (C): CB 37.445 37.445 26.637 10.808 RESID 6 (C): H 8.750 8.750 8.299 0.451 RESID 7 (P): HA 4.349 4.349 4.554 -0.205 RESID 7 (P): C 176.014 176.014 177.800 -1.786 RESID 7 (P): CA 62.472 62.472 62.529 -0.057 RESID 7 (P): CB 31.201 31.201 32.411 -1.210 RESID 8 (Q): N 120.940 120.940 118.309 2.631 RESID 8 (Q): HA 4.108 4.108 4.075 0.033 RESID 8 (Q): C 176.701 176.701 176.141 0.560 RESID 8 (Q): CA 58.086 58.086 58.388 -0.302 RESID 8 (Q): CB 28.843 28.843 28.534 0.309 RESID 8 (Q): H 8.443 8.443 8.706 -0.263 RESID 9 (D): N 116.982 116.982 118.719 -1.737 RESID 9 (D): HA 4.516 4.516 4.641 -0.125 RESID 9 (D): C 176.201 176.201 175.206 0.995 RESID 9 (D): CA 56.613 56.613 55.172 1.441 RESID 9 (D): CB 39.412 39.412 40.482 -1.070 RESID 9 (D): H 9.023 9.023 8.658 0.365 RESID 10 (W): N 121.568 121.568 117.560 4.008 RESID 10 (W): HA 5.063 5.063 5.223 -0.160 RESID 10 (W): C 175.997 175.997 175.804 0.193 RESID 10 (W): CA 57.664 57.664 56.042 1.622 RESID 10 (W): CB 29.075 29.075 32.351 -3.276 RESID 10 (W): H 8.440 8.440 7.516 0.924 RESID 11 (L): N 123.195 123.195 123.116 0.079 RESID 11 (L): HA 4.764 4.764 4.885 -0.121 RESID 11 (L): C 176.837 176.837 176.613 0.224 RESID 11 (L): CA 54.607 54.607 53.347 1.260 RESID 11 (L): CB 44.386 44.386 42.518 1.868 RESID 11 (L): H 9.613 9.613 9.280 0.333 RESID 12 (S): N 116.705 116.705 120.357 -3.652 RESID 12 (S): HA 5.389 5.389 4.571 0.818 RESID 12 (S): C 174.164 174.164 173.597 0.567 RESID 12 (S): CA 57.066 57.066 57.922 -0.856 RESID 12 (S): CB 65.488 65.488 63.869 1.619 RESID 12 (S): H 8.733 8.733 8.899 -0.166 RESID 13 (H): N 123.615 123.615 127.948 -4.333 RESID 13 (H): HA 4.305 4.305 4.431 -0.126 RESID 13 (H): C 173.536 173.536 174.473 -0.937 RESID 13 (H): CA 57.277 57.277 55.592 1.685 RESID 13 (H): CB 31.952 31.952 31.280 0.672 RESID 13 (H): H 8.303 8.303 8.768 -0.465 RESID 14 (R): N 125.609 125.609 125.833 -0.224 RESID 14 (R): HA 3.522 3.522 3.562 -0.040 RESID 14 (R): C 175.434 175.434 175.673 -0.239 RESID 14 (R): CA 58.414 58.414 58.911 -0.497 RESID 14 (R): CB 27.782 27.782 28.549 -0.767 RESID 14 (R): H 8.858 8.858 8.901 -0.043 RESID 15 (D): HA 4.763 4.763 4.679 0.084 RESID 15 (D): C 174.250 174.250 174.697 -0.447 RESID 15 (D): CA 54.485 54.485 52.959 1.526 RESID 15 (D): CB 40.448 40.448 42.236 -1.788 RESID 16 (K): N 118.266 118.266 118.115 0.151 RESID 16 (K): HA 5.016 5.016 4.707 0.309 RESID 16 (K): C 175.472 175.472 173.567 1.905 RESID 16 (K): CA 55.564 55.564 55.192 0.372 RESID 16 (K): CB 38.305 38.305 37.094 1.211 RESID 16 (K): H 8.289 8.289 7.911 0.378 RESID 17 (C): N 118.232 118.232 118.556 -0.324 RESID 17 (C): HA 5.934 5.934 5.091 0.843 RESID 17 (C): C 174.859 174.859 173.064 1.795 RESID 17 (C): CA 52.547 52.547 57.374 -4.827 RESID 17 (C): CB 43.197 43.197 29.357 13.840 RESID 17 (C): H 8.492 8.492 8.302 0.190 RESID 18 (F): N 121.121 121.121 124.119 -2.998 RESID 18 (F): HA 6.246 6.246 5.916 0.330 RESID 18 (F): C 174.238 174.238 174.872 -0.634 RESID 18 (F): CA 56.427 56.427 54.995 1.432 RESID 18 (F): CB 43.190 43.190 42.586 0.604 RESID 18 (F): H 10.029 10.029 9.401 0.628 RESID 19 (H): N 122.393 122.393 119.535 2.858 RESID 19 (H): HA 4.363 4.363 4.687 -0.324 RESID 19 (H): C 172.933 172.933 173.149 -0.216 RESID 19 (H): CA 55.082 55.082 54.756 0.326 RESID 19 (H): CB 30.399 30.399 32.294 -1.895 RESID 19 (H): H 8.624 8.624 9.405 -0.781 RESID 20 (V): N 128.351 128.351 129.013 -0.662 RESID 20 (V): HA 4.191 4.191 3.995 0.196 RESID 20 (V): C 174.971 174.971 174.878 0.093 RESID 20 (V): CA 61.049 61.049 61.773 -0.724 RESID 20 (V): CB 32.109 32.109 31.731 0.378 RESID 20 (V): H 7.880 7.880 8.337 -0.457 RESID 21 (S): N 123.985 123.985 124.382 -0.397 RESID 21 (S): HA 3.904 3.904 4.288 -0.384 RESID 21 (S): C 173.842 173.842 174.454 -0.612 RESID 21 (S): CA 59.417 59.417 58.188 1.229 RESID 21 (S): CB 62.993 62.993 62.870 0.123 RESID 21 (S): H 8.802 8.802 8.373 0.429 RESID 22 (Q): N 118.390 118.390 124.475 -6.085 RESID 22 (Q): HA 4.273 4.273 4.383 -0.110 RESID 22 (Q): C 175.650 175.650 174.834 0.816 RESID 22 (Q): CA 55.726 55.726 55.301 0.425 RESID 22 (Q): CB 30.042 30.042 28.208 1.834 RESID 22 (Q): H 8.866 8.866 8.531 0.335 RESID 23 (V): N 113.258 113.258 113.141 0.117 RESID 23 (V): HA 4.314 4.314 4.398 -0.084 RESID 23 (V): C 172.691 172.691 175.345 -2.654 RESID 23 (V): CA 59.786 59.786 59.180 0.606 RESID 23 (V): CB 34.368 34.368 33.425 0.943 RESID 23 (V): H 6.897 6.897 7.182 -0.285 RESID 24 (S): N 115.205 115.205 119.149 -3.944 RESID 24 (S): HA 4.894 4.894 5.253 -0.359 RESID 24 (S): C 173.846 173.846 174.006 -0.160 RESID 24 (S): CA 56.040 56.040 58.325 -2.285 RESID 24 (S): CB 65.361 65.361 65.463 -0.102 RESID 24 (S): H 8.125 8.125 8.435 -0.310 RESID 25 (N): N 122.669 122.669 119.233 3.436 RESID 25 (N): HA 5.088 5.088 5.128 -0.040 RESID 25 (N): C 175.285 175.285 173.942 1.343 RESID 25 (N): CA 53.030 53.030 52.634 0.396 RESID 25 (N): CB 41.535 41.535 42.448 -0.913 RESID 25 (N): H 9.854 9.854 9.485 0.369 RESID 26 (T): N 113.569 113.569 112.344 1.225 RESID 26 (T): HA 5.520 5.520 5.409 0.111 RESID 26 (T): C 174.350 174.350 175.992 -1.642 RESID 26 (T): CA 61.930 61.930 61.161 0.769 RESID 26 (T): CB 70.719 70.719 70.429 0.290 RESID 26 (T): H 9.718 9.718 9.055 0.663 RESID 27 (W): N 121.857 121.857 123.059 -1.202 RESID 27 (W): HA 2.617 2.617 3.204 -0.587 RESID 27 (W): C 177.624 177.624 177.392 0.232 RESID 27 (W): CA 62.651 62.651 61.719 0.932 RESID 27 (W): CB 30.428 30.428 28.942 1.486 RESID 27 (W): H 7.836 7.836 8.305 -0.469 RESID 28 (E): N 114.949 114.949 116.948 -1.999 RESID 28 (E): HA 3.708 3.708 3.526 0.182 RESID 28 (E): C 178.928 178.928 178.792 0.136 RESID 28 (E): CA 59.589 59.589 59.483 0.106 RESID 28 (E): CB 29.480 29.480 29.174 0.306 RESID 28 (E): H 8.827 8.827 8.375 0.452 RESID 29 (E): N 118.462 118.462 119.842 -1.380 RESID 29 (E): HA 3.926 3.926 3.888 0.038 RESID 29 (E): C 179.587 179.587 178.977 0.610 RESID 29 (E): CA 58.569 58.569 58.561 0.008 RESID 29 (E): CB 28.133 28.133 29.337 -1.204 RESID 29 (E): H 7.259 7.259 7.359 -0.100 RESID 30 (G): N 112.186 112.186 107.696 4.490 RESID 30 (G): C 173.516 173.516 175.233 -1.717 RESID 30 (G): CA 45.742 45.742 46.021 -0.279 RESID 30 (G): H 7.871 7.871 8.093 -0.222 RESID 31 (L): N 122.216 122.216 122.860 -0.644 RESID 31 (L): HA 3.345 3.345 3.700 -0.355 RESID 31 (L): C 179.828 179.828 178.268 1.560 RESID 31 (L): CA 58.955 58.955 57.511 1.444 RESID 31 (L): CB 41.475 41.475 41.736 -0.261 RESID 31 (L): H 7.610 7.610 7.462 0.148 RESID 32 (V): N 118.301 118.301 117.969 0.332 RESID 32 (V): HA 3.651 3.651 3.592 0.059 RESID 32 (V): C 179.041 179.041 178.544 0.497 RESID 32 (V): CA 65.867 65.867 65.460 0.407 RESID 32 (V): CB 31.976 31.976 30.533 1.443 RESID 32 (V): H 7.571 7.571 7.443 0.128 RESID 33 (D): N 123.085 123.085 120.804 2.281 RESID 33 (D): HA 4.377 4.377 4.391 -0.014 RESID 33 (D): C 179.766 179.766 178.779 0.987 RESID 33 (D): CA 58.137 58.137 57.923 0.214 RESID 33 (D): CB 43.435 43.435 40.674 2.761 RESID 33 (D): H 7.924 7.924 8.131 -0.207 RESID 34 (C): N 115.181 115.181 117.979 -2.798 RESID 34 (C): HA 4.504 4.504 4.431 0.073 RESID 34 (C): C 177.697 177.697 177.064 0.633 RESID 34 (C): CA 56.070 56.070 61.458 -5.388 RESID 34 (C): CB 34.421 34.421 26.382 8.039 RESID 34 (C): H 8.486 8.486 8.077 0.409 RESID 35 (D): N 123.300 123.300 120.756 2.544 RESID 35 (D): HA 4.754 4.754 4.703 0.051 RESID 35 (D): C 180.457 180.457 179.323 1.134 RESID 35 (D): CA 58.270 58.270 57.786 0.484 RESID 35 (D): CB 42.143 42.143 40.375 1.768 RESID 35 (D): H 8.458 8.458 8.018 0.440 RESID 36 (G): N 107.140 107.140 108.572 -1.432 RESID 36 (G): C 175.345 175.345 175.429 -0.084 RESID 36 (G): CA 46.876 46.876 46.789 0.087 RESID 36 (G): H 8.281 8.281 7.863 0.418 RESID 37 (K): N 119.450 119.450 120.243 -0.793 RESID 37 (K): HA 4.546 4.546 4.543 0.003 RESID 37 (K): C 176.415 176.415 176.258 0.157 RESID 37 (K): CA 55.830 55.830 55.039 0.791 RESID 37 (K): CB 33.754 33.754 32.426 1.327 RESID 37 (K): H 7.587 7.587 7.630 -0.043 RESID 38 (G): N 109.781 109.781 106.923 2.858 RESID 38 (G): C 174.144 174.144 173.614 0.530 RESID 38 (G): CA 46.791 46.791 45.481 1.310 RESID 38 (G): H 8.205 8.205 8.004 0.201 RESID 39 (A): N 123.317 123.317 121.375 1.942 RESID 39 (A): HA 5.116 5.116 5.237 -0.121 RESID 39 (A): C 174.817 174.817 175.794 -0.977 RESID 39 (A): CA 50.174 50.174 50.638 -0.464 RESID 39 (A): CB 24.153 24.153 21.632 2.521 RESID 39 (A): H 8.107 8.107 7.625 0.482 RESID 40 (T): N 108.747 108.747 111.544 -2.797 RESID 40 (T): HA 5.080 5.080 4.734 0.346 RESID 40 (T): C 175.723 175.723 173.909 1.814 RESID 40 (T): CA 60.173 60.173 59.708 0.465 RESID 40 (T): CB 72.452 72.452 71.936 0.516 RESID 40 (T): H 8.566 8.566 8.979 -0.413 RESID 41 (L): N 123.750 123.750 123.882 -0.132 RESID 41 (L): HA 5.054 5.054 4.467 0.587 RESID 41 (L): C 177.800 177.800 177.456 0.344 RESID 41 (L): CA 56.676 56.676 55.386 1.290 RESID 41 (L): CB 44.624 44.624 43.112 1.512 RESID 41 (L): H 7.791 7.791 8.634 -0.843 RESID 42 (M): N 116.452 116.452 127.081 -10.629 RESID 42 (M): HA 4.098 4.098 4.342 -0.244 RESID 42 (M): C 174.097 174.097 174.585 -0.488 RESID 42 (M): CA 57.887 57.887 55.672 2.215 RESID 42 (M): CB 34.299 34.299 32.140 2.159 RESID 42 (M): H 7.983 7.983 9.007 -1.024 RESID 43 (L): N 128.106 128.106 129.019 -0.913 RESID 43 (L): HA 4.517 4.517 3.560 0.957 RESID 43 (L): C 174.928 174.928 174.617 0.311 RESID 43 (L): CA 53.533 53.533 51.957 1.576 RESID 43 (L): CB 42.828 42.828 40.262 2.566 RESID 43 (L): H 8.078 8.078 8.596 -0.518 RESID 44 (I): N 118.686 118.686 122.560 -3.874 RESID 44 (I): HA 4.202 4.202 3.957 0.245 RESID 44 (I): C 175.736 175.736 176.495 -0.759 RESID 44 (I): CA 61.051 61.051 62.831 -1.780 RESID 44 (I): CB 38.168 38.168 37.787 0.381 RESID 44 (I): H 5.273 5.273 7.845 -2.572 RESID 45 (Q): N 127.754 127.754 126.881 0.873 RESID 45 (Q): HA 4.179 4.179 4.350 -0.171 RESID 45 (Q): C 175.402 175.402 175.521 -0.119 RESID 45 (Q): CA 57.103 57.103 57.179 -0.076 RESID 45 (Q): CB 30.833 30.833 30.825 0.008 RESID 45 (Q): H 9.722 9.722 8.847 0.875 RESID 46 (D): N 114.490 114.490 115.216 -0.726 RESID 46 (D): HA 4.644 4.644 4.743 -0.099 RESID 46 (D): C 175.286 175.286 175.684 -0.398 RESID 46 (D): CA 53.256 53.256 53.208 0.048 RESID 46 (D): CB 42.752 42.752 42.204 0.548 RESID 46 (D): H 7.545 7.545 7.802 -0.257 RESID 47 (Q): N 118.745 118.745 119.291 -0.546 RESID 47 (Q): HA 4.003 4.003 4.224 -0.221 RESID 47 (Q): C 177.858 177.858 177.992 -0.134 RESID 47 (Q): CA 58.995 58.995 58.683 0.312 RESID 47 (Q): CB 28.468 28.468 29.188 -0.720 RESID 47 (Q): H 8.954 8.954 8.625 0.329 RESID 48 (E): N 121.721 121.721 119.647 2.074 RESID 48 (E): HA 4.082 4.082 3.984 0.098 RESID 48 (E): C 179.073 179.073 178.672 0.401 RESID 48 (E): CA 59.950 59.950 59.959 -0.009 RESID 48 (E): CB 28.747 28.747 29.452 -0.705 RESID 48 (E): H 8.532 8.532 8.759 -0.227 RESID 49 (E): N 120.709 120.709 118.695 2.014 RESID 49 (E): HA 3.776 3.776 3.875 -0.099 RESID 49 (E): C 177.707 177.707 179.048 -1.341 RESID 49 (E): CA 59.829 59.829 59.474 0.355 RESID 49 (E): CB 30.627 30.627 29.352 1.275 RESID 49 (E): H 8.336 8.336 8.297 0.039 RESID 50 (L): N 118.070 118.070 118.942 -0.872 RESID 50 (L): HA 3.937 3.937 3.904 0.033 RESID 50 (L): C 177.342 177.342 178.935 -1.593 RESID 50 (L): CA 58.275 58.275 57.830 0.445 RESID 50 (L): CB 41.705 41.705 41.483 0.223 RESID 50 (L): H 7.175 7.175 7.429 -0.254 RESID 51 (R): N 117.898 117.898 119.061 -1.163 RESID 51 (R): HA 3.807 3.807 4.018 -0.211 RESID 51 (R): C 177.876 177.876 178.677 -0.801 RESID 51 (R): CA 59.373 59.373 58.135 1.238 RESID 51 (R): CB 29.928 29.928 29.410 0.518 RESID 51 (R): H 8.135 8.135 8.636 -0.501 RESID 52 (F): N 118.865 118.865 121.652 -2.787 RESID 52 (F): HA 4.128 4.128 4.577 -0.449 RESID 52 (F): C 178.379 178.379 177.699 0.680 RESID 52 (F): CA 61.280 61.280 60.049 1.231 RESID 52 (F): CB 38.514 38.514 39.372 -0.858 RESID 52 (F): H 8.003 8.003 8.251 -0.248 RESID 53 (L): N 122.451 122.451 122.330 0.121 RESID 53 (L): HA 3.404 3.404 3.889 -0.485 RESID 53 (L): C 178.870 178.870 178.954 -0.084 RESID 53 (L): CA 57.296 57.296 57.635 -0.338 RESID 53 (L): CB 41.331 41.331 40.829 0.502 RESID 53 (L): H 7.824 7.824 8.345 -0.521 RESID 54 (L): N 117.828 117.828 119.172 -1.344 RESID 54 (L): HA 3.787 3.787 3.743 0.044 RESID 54 (L): C 179.783 179.783 179.421 0.362 RESID 54 (L): CA 57.933 57.933 58.203 -0.270 RESID 54 (L): CB 40.931 40.931 40.900 0.031 RESID 54 (L): H 8.361 8.361 8.581 -0.220 RESID 55 (D): N 116.846 116.846 117.313 -0.467 RESID 55 (D): HA 4.377 4.377 4.356 0.021 RESID 55 (D): C 177.824 177.824 177.244 0.580 RESID 55 (D): CA 56.232 56.232 56.762 -0.530 RESID 55 (D): CB 40.833 40.833 40.297 0.536 RESID 55 (D): H 7.933 7.933 7.826 0.107 RESID 56 (S): N 114.399 114.399 114.649 -0.250 RESID 56 (S): HA 4.122 4.122 4.217 -0.095 RESID 56 (S): C 174.277 174.277 176.032 -1.755 RESID 56 (S): CA 60.677 60.677 59.900 0.777 RESID 56 (S): CB 63.675 63.675 64.192 -0.517 RESID 56 (S): H 7.441 7.441 7.435 0.006 RESID 57 (I): N 121.159 121.159 122.183 -1.024 RESID 57 (I): HA 3.797 3.797 3.510 0.287 RESID 57 (I): C 175.873 175.873 177.672 -1.799 RESID 57 (I): CA 61.811 61.811 63.159 -1.348 RESID 57 (I): CB 38.566 38.566 37.315 1.251 RESID 57 (I): H 7.378 7.378 8.342 -0.964 RESID 58 (K): N 124.292 124.292 118.265 6.027 RESID 58 (K): HA 4.164 4.164 3.870 0.294 RESID 58 (K): C 177.266 177.266 177.525 -0.259 RESID 58 (K): CA 57.324 57.324 58.704 -1.380 RESID 58 (K): CB 32.290 32.290 30.253 2.037 RESID 58 (K): H 8.218 8.218 8.087 0.131 RESID 59 (E): N 119.807 119.807 119.046 0.761 RESID 59 (E): HA 4.351 4.351 4.066 0.285 RESID 59 (E): C 176.023 176.023 177.858 -1.835 RESID 59 (E): CA 55.914 55.914 58.325 -2.410 RESID 59 (E): CB 28.831 28.831 29.942 -1.111 RESID 59 (E): H 7.761 7.761 8.286 -0.525 RESID 60 (K): N 120.606 120.606 114.638 5.968 RESID 60 (K): HA 4.157 4.157 3.828 0.329 RESID 60 (K): C 176.229 176.229 177.944 -1.715 RESID 60 (K): CA 57.008 57.008 59.085 -2.077 RESID 60 (K): CB 32.431 32.431 29.975 2.456 RESID 60 (K): H 8.051 8.051 8.441 -0.390 RESID 61 (Y): N 115.876 115.876 118.019 -2.143 RESID 61 (Y): HA 4.594 4.594 4.298 0.296 RESID 61 (Y): C 175.714 175.714 176.564 -0.850 RESID 61 (Y): CA 57.110 57.110 59.007 -1.897 RESID 61 (Y): CB 37.499 37.499 37.940 -0.441 RESID 61 (Y): H 7.756 7.756 7.774 -0.018 RESID 62 (N): N 118.634 118.634 116.864 1.770 RESID 62 (N): HA 4.730 4.730 4.506 0.224 RESID 62 (N): C 173.016 173.016 173.587 -0.571 RESID 62 (N): CA 52.654 52.654 53.434 -0.780 RESID 62 (N): CB 41.378 41.378 39.993 1.385 RESID 62 (N): H 7.477 7.477 7.785 -0.308 RESID 63 (S): N 115.211 115.211 114.116 1.095 RESID 63 (S): HA 5.256 5.256 5.332 -0.076 RESID 63 (S): C 172.817 172.817 172.552 0.265 RESID 63 (S): CA 57.506 57.506 57.239 0.267 RESID 63 (S): CB 63.821 63.821 65.504 -1.683 RESID 63 (S): H 8.107 8.107 7.740 0.367 RESID 64 (F): N 118.959 118.959 121.900 -2.941 RESID 64 (F): HA 4.588 4.588 5.021 -0.433 RESID 64 (F): C 175.495 175.495 175.401 0.094 RESID 64 (F): CA 55.442 55.442 56.088 -0.646 RESID 64 (F): CB 42.226 42.226 41.604 0.622 RESID 64 (F): H 8.735 8.735 8.663 0.072 RESID 65 (W): N 124.651 124.651 124.857 -0.206 RESID 65 (W): HA 5.743 5.743 5.077 0.666 RESID 65 (W): C 175.951 175.951 176.774 -0.823 RESID 65 (W): CA 58.078 58.078 58.081 -0.003 RESID 65 (W): CB 32.676 32.676 30.202 2.474 RESID 65 (W): H 10.282 10.282 9.156 1.126 RESID 66 (I): N 109.430 109.430 116.308 -6.878 RESID 66 (I): HA 5.274 5.274 5.150 0.124 RESID 66 (I): C 177.380 177.380 177.438 -0.058 RESID 66 (I): CA 59.598 59.598 58.144 1.454 RESID 66 (I): CB 41.764 41.764 40.737 1.027 RESID 66 (I): H 8.443 8.443 8.777 -0.334 RESID 67 (G): N 111.319 111.319 110.121 1.198 RESID 67 (G): C 172.897 172.897 173.586 -0.689 RESID 67 (G): CA 49.995 49.995 45.954 4.041 RESID 67 (G): H 10.395 10.395 9.321 1.074 RESID 68 (L): N 127.499 127.499 122.582 4.917 RESID 68 (L): HA 4.884 4.884 4.528 0.356 RESID 68 (L): C 173.367 173.367 175.792 -2.425 RESID 68 (L): CA 54.637 54.637 54.218 0.419 RESID 68 (L): CB 46.081 46.081 42.611 3.470 RESID 68 (L): H 8.446 8.446 8.413 0.033 RESID 69 (R): N 124.432 124.432 122.360 2.072 RESID 69 (R): HA 4.910 4.910 4.544 0.366 RESID 69 (R): C 173.026 173.026 173.894 -0.868 RESID 69 (R): CA 55.478 55.478 53.611 1.867 RESID 69 (R): CB 34.344 34.344 33.281 1.063 RESID 69 (R): H 8.479 8.479 8.555 -0.076 RESID 70 (Y): N 128.687 128.687 126.426 2.261 RESID 70 (Y): HA 3.876 3.876 3.469 0.407 RESID 70 (Y): C 175.118 175.118 174.792 0.326 RESID 70 (Y): CA 57.747 57.747 57.123 0.624 RESID 70 (Y): CB 38.231 38.231 38.029 0.202 RESID 70 (Y): H 7.936 7.936 7.452 0.484 RESID 71 (T): N 120.097 120.097 121.644 -1.547 RESID 71 (T): HA 4.477 4.477 4.319 0.158 RESID 71 (T): C 172.547 172.547 173.081 -0.534 RESID 71 (T): CA 60.631 60.631 60.980 -0.349 RESID 71 (T): CB 71.324 71.324 70.034 1.290 RESID 71 (T): H 7.701 7.701 8.495 -0.794 RESID 72 (L): N 125.241 125.241 124.691 0.550 RESID 72 (L): HA 4.266 4.266 4.546 -0.280 RESID 72 (L): C 175.916 175.916 175.537 0.379 RESID 72 (L): CA 52.874 52.874 51.955 0.920 RESID 72 (L): CB 41.820 41.820 43.291 -1.471 RESID 72 (L): H 8.487 8.487 8.225 0.262 RESID 73 (P): HA 4.409 4.409 4.601 -0.192 RESID 73 (P): C 176.278 176.278 175.534 0.744 RESID 73 (P): CA 63.549 63.549 62.486 1.063 RESID 73 (P): CB 34.136 34.136 32.141 1.995 RESID 74 (D): N 123.018 123.018 119.851 3.167 RESID 74 (D): HA 4.157 4.157 4.422 -0.265 RESID 74 (D): C 175.592 175.592 176.017 -0.425 RESID 74 (D): CA 56.528 56.528 54.274 2.254 RESID 74 (D): CB 39.688 39.688 41.333 -1.645 RESID 74 (D): H 8.716 8.716 8.178 0.538 RESID 75 (M): N 113.361 113.361 116.511 -3.150 RESID 75 (M): HA 3.319 3.319 3.688 -0.369 RESID 75 (M): C 174.354 174.354 174.066 0.288 RESID 75 (M): CA 56.042 56.042 56.322 -0.280 RESID 75 (M): CB 29.181 29.181 29.627 -0.446 RESID 75 (M): H 8.421 8.421 7.836 0.585 RESID 76 (N): N 112.997 112.997 114.626 -1.629 RESID 76 (N): HA 4.808 4.808 5.220 -0.412 RESID 76 (N): C 173.984 173.984 173.491 0.493 RESID 76 (N): CA 51.283 51.283 52.772 -1.489 RESID 76 (N): CB 41.823 41.823 42.820 -0.997 RESID 76 (N): H 6.883 6.883 7.893 -1.010 RESID 77 (W): N 122.857 122.857 120.114 2.743 RESID 77 (W): HA 4.534 4.534 5.280 -0.746 RESID 77 (W): C 175.329 175.329 175.799 -0.470 RESID 77 (W): CA 57.615 57.615 56.124 1.490 RESID 77 (W): CB 30.117 30.117 30.348 -0.231 RESID 77 (W): H 8.766 8.766 9.146 -0.380 RESID 78 (K): N 121.731 121.731 121.013 0.718 RESID 78 (K): HA 4.969 4.969 4.903 0.066 RESID 78 (K): C 177.225 177.225 175.646 1.579 RESID 78 (K): CA 55.149 55.149 54.894 0.255 RESID 78 (K): CB 36.697 36.697 35.980 0.717 RESID 78 (K): H 8.584 8.584 8.280 0.304 RESID 79 (W): N 124.809 124.809 118.778 6.031 RESID 79 (W): HA 5.677 5.677 5.883 -0.206 RESID 79 (W): C 180.969 180.969 179.163 1.806 RESID 79 (W): CA 56.692 56.692 55.989 0.703 RESID 79 (W): CB 31.944 31.944 31.150 0.794 RESID 79 (W): H 9.045 9.045 9.043 0.002 RESID 80 (I): N 114.947 114.947 118.991 -4.044 RESID 80 (I): HA 4.355 4.355 3.844 0.511 RESID 80 (I): C 175.690 175.690 176.434 -0.744 RESID 80 (I): CA 63.782 63.782 64.347 -0.565 RESID 80 (I): CB 38.284 38.284 37.928 0.355 RESID 80 (I): H 8.493 8.493 8.340 0.153 RESID 81 (N): N 116.185 116.185 115.751 0.434 RESID 81 (N): HA 4.892 4.892 4.630 0.262 RESID 81 (N): C 176.344 176.344 176.471 -0.127 RESID 81 (N): CA 52.787 52.787 53.046 -0.259 RESID 81 (N): CB 37.778 37.778 38.057 -0.279 RESID 81 (N): H 7.370 7.370 8.158 -0.788 RESID 82 (G): N 108.864 108.864 108.809 0.055 RESID 82 (G): C 174.321 174.321 174.783 -0.462 RESID 82 (G): CA 45.306 45.306 45.018 0.288 RESID 82 (G): H 8.621 8.621 7.728 0.893 RESID 83 (S): N 116.447 116.447 117.013 -0.566 RESID 83 (S): HA 4.688 4.688 4.838 -0.150 RESID 83 (S): C 174.042 174.042 174.485 -0.443 RESID 83 (S): CA 58.822 58.822 58.819 0.003 RESID 83 (S): CB 64.512 64.512 64.639 -0.127 RESID 83 (S): H 7.894 7.894 8.312 -0.418 RESID 84 (T): N 117.358 117.358 117.310 0.048 RESID 84 (T): HA 4.628 4.628 4.774 -0.146 RESID 84 (T): C 174.906 174.906 174.140 0.766 RESID 84 (T): CA 62.727 62.727 61.900 0.827 RESID 84 (T): CB 70.047 70.047 70.905 -0.858 RESID 84 (T): H 8.710 8.710 8.365 0.345 RESID 85 (L): N 125.457 125.457 128.984 -3.527 RESID 85 (L): HA 4.419 4.419 4.635 -0.216 RESID 85 (L): C 175.973 175.973 175.393 0.580 RESID 85 (L): CA 56.168 56.168 55.461 0.707 RESID 85 (L): CB 43.460 43.460 42.698 0.762 RESID 85 (L): H 8.244 8.244 8.528 -0.284 RESID 86 (N): N 126.729 126.729 125.244 1.485 RESID 86 (N): HA 5.062 5.062 5.109 -0.047 RESID 86 (N): C 176.112 176.112 176.406 -0.294 RESID 86 (N): CA 52.243 52.243 52.318 -0.075 RESID 86 (N): CB 38.631 38.631 38.121 0.510 RESID 86 (N): H 9.042 9.042 9.083 -0.041 RESID 87 (S): N 120.386 120.386 121.535 -1.149 RESID 87 (S): HA 4.606 4.606 4.281 0.325 RESID 87 (S): C 174.673 174.673 175.365 -0.692 RESID 87 (S): CA 59.908 59.908 60.444 -0.536 RESID 87 (S): CB 63.602 63.602 63.119 0.483 RESID 87 (S): H 8.724 8.724 8.308 0.416 RESID 88 (D): N 120.189 120.189 120.262 -0.073 RESID 88 (D): HA 4.577 4.577 4.675 -0.098 RESID 88 (D): C 177.211 177.211 177.498 -0.287 RESID 88 (D): CA 55.987 55.987 55.626 0.361 RESID 88 (D): CB 40.640 40.640 41.078 -0.438 RESID 88 (D): H 8.464 8.464 7.825 0.639 RESID 89 (V): N 118.259 118.259 117.267 0.992 RESID 89 (V): HA 3.987 3.987 4.000 -0.013 RESID 89 (V): C 175.071 175.071 175.677 -0.606 RESID 89 (V): CA 64.434 64.434 63.882 0.552 RESID 89 (V): CB 32.963 32.963 32.354 0.609 RESID 89 (V): H 7.783 7.783 7.513 0.270 RESID 90 (L): N 118.198 118.198 116.293 1.905 RESID 90 (L): HA 4.480 4.480 4.622 -0.142 RESID 90 (L): C 173.881 173.881 174.861 -0.980 RESID 90 (L): CA 54.366 54.366 52.795 1.571 RESID 90 (L): CB 44.266 44.266 45.192 -0.926 RESID 90 (L): H 7.537 7.537 7.455 0.082 RESID 91 (K): N 122.032 122.032 121.586 0.446 RESID 91 (K): HA 4.433 4.433 4.223 0.210 RESID 91 (K): C 175.565 175.565 175.130 0.435 RESID 91 (K): CA 55.175 55.175 57.056 -1.881 RESID 91 (K): CB 33.177 33.177 31.350 1.827 RESID 91 (K): H 8.121 8.121 8.345 -0.224 RESID 92 (I): N 123.168 123.168 123.977 -0.809 RESID 92 (I): HA 4.267 4.267 4.353 -0.086 RESID 92 (I): C 176.136 176.136 174.678 1.458 RESID 92 (I): CA 60.198 60.198 59.387 0.811 RESID 92 (I): CB 39.028 39.028 42.277 -3.249 RESID 92 (I): H 8.086 8.086 7.865 0.221 RESID 93 (T): N 119.647 119.647 116.466 3.181 RESID 93 (T): HA 4.487 4.487 4.204 0.283 RESID 93 (T): C 173.748 173.748 174.636 -0.888 RESID 93 (T): CA 61.605 61.605 61.991 -0.386 RESID 93 (T): CB 70.404 70.404 69.575 0.829 RESID 93 (T): H 8.238 8.238 7.659 0.579 RESID 94 (G): N 111.397 111.397 111.104 0.293 RESID 94 (G): C 172.757 172.757 173.618 -0.861 RESID 94 (G): CA 44.714 44.714 45.048 -0.334 RESID 94 (G): H 8.133 8.133 8.562 -0.429 RESID 95 (D): N 119.905 119.905 120.056 -0.151 RESID 95 (D): HA 4.743 4.743 5.128 -0.385 RESID 95 (D): C 175.600 175.600 174.965 0.635 RESID 95 (D): CA 54.183 54.183 53.245 0.938 RESID 95 (D): CB 41.877 41.877 42.323 -0.446 RESID 95 (D): H 8.285 8.285 8.008 0.277 RESID 96 (T): N 115.409 115.409 120.028 -4.619 RESID 96 (T): HA 4.136 4.136 4.435 -0.299 RESID 96 (T): C 173.508 173.508 173.852 -0.344 RESID 96 (T): CA 61.369 61.369 61.447 -0.078 RESID 96 (T): CB 69.775 69.775 69.970 -0.195 RESID 96 (T): H 7.936 7.936 8.639 -0.703 RESID 97 (E): N 123.162 123.162 120.455 2.707 RESID 97 (E): HA 4.224 4.224 4.202 0.022 RESID 97 (E): C 175.455 175.455 174.660 0.795 RESID 97 (E): CA 56.162 56.162 58.055 -1.893 RESID 97 (E): CB 30.688 30.688 27.623 3.065 RESID 97 (E): H 8.186 8.186 8.244 -0.058 RESID 98 (N): N 117.342 117.342 117.371 -0.029 RESID 98 (N): HA 4.521 4.521 4.829 -0.308 RESID 98 (N): C 174.251 174.251 173.870 0.381 RESID 98 (N): CA 53.449 53.449 52.079 1.370 RESID 98 (N): CB 40.229 40.229 40.744 -0.515 RESID 98 (N): H 7.997 7.997 8.058 -0.061 RESID 99 (D): N 120.235 120.235 119.643 0.592 RESID 99 (D): HA 4.593 4.593 4.609 -0.016 RESID 99 (D): C 176.261 176.261 175.627 0.634 RESID 99 (D): CA 55.138 55.138 53.591 1.547 RESID 99 (D): CB 40.395 40.395 40.964 -0.569 RESID 99 (D): H 8.365 8.365 8.556 -0.191 RESID 100 (S): N 116.248 116.248 115.364 0.884 RESID 100 (S): HA 4.990 4.990 4.589 0.401 RESID 100 (S): C 172.411 172.411 174.182 -1.771 RESID 100 (S): CA 59.212 59.212 58.182 1.030 RESID 100 (S): CB 66.127 66.127 63.635 2.492 RESID 100 (S): H 7.862 7.862 7.534 0.328 RESID 101 (C): N 121.559 121.559 121.040 0.519 RESID 101 (C): HA 5.056 5.056 5.416 -0.360 RESID 101 (C): C 172.356 172.356 173.871 -1.515 RESID 101 (C): CA 59.446 59.446 54.727 4.719 RESID 101 (C): CB 45.631 45.631 30.348 15.284 RESID 101 (C): H 9.231 9.231 8.729 0.502 RESID 102 (A): N 124.390 124.390 122.037 2.353 RESID 102 (A): HA 5.380 5.380 5.462 -0.082 RESID 102 (A): C 175.442 175.442 175.684 -0.242 RESID 102 (A): CA 51.627 51.627 50.264 1.363 RESID 102 (A): CB 21.971 21.971 21.708 0.263 RESID 102 (A): H 8.393 8.393 8.531 -0.138 RESID 103 (A): N 120.824 120.824 122.332 -1.508 RESID 103 (A): HA 5.491 5.491 5.519 -0.028 RESID 103 (A): C 176.664 176.664 175.575 1.089 RESID 103 (A): CA 50.383 50.383 50.334 0.049 RESID 103 (A): CB 23.012 23.012 22.569 0.443 RESID 103 (A): H 8.859 8.859 9.131 -0.272 RESID 104 (I): N 119.488 119.488 121.878 -2.390 RESID 104 (I): HA 4.618 4.618 4.569 0.049 RESID 104 (I): C 175.968 175.968 175.440 0.528 RESID 104 (I): CA 61.121 61.121 60.624 0.496 RESID 104 (I): CB 40.293 40.293 37.831 2.462 RESID 104 (I): H 9.301 9.301 8.760 0.541 RESID 105 (S): N 121.988 121.988 122.573 -0.585 RESID 105 (S): HA 4.793 4.793 5.092 -0.299 RESID 105 (S): C 175.288 175.288 174.473 0.815 RESID 105 (S): CA 56.729 56.729 56.688 0.041 RESID 105 (S): CB 64.136 64.136 63.932 0.204 RESID 105 (S): H 8.747 8.747 8.017 0.730 RESID 106 (G): N 117.934 117.934 117.018 0.916 RESID 106 (G): C 173.274 173.274 173.450 -0.176 RESID 106 (G): CA 47.861 47.861 45.463 2.398 RESID 106 (G): H 9.283 9.283 8.847 0.436 RESID 107 (D): N 122.936 122.936 124.283 -1.347 RESID 107 (D): HA 4.633 4.633 4.766 -0.133 RESID 107 (D): C 174.997 174.997 175.914 -0.917 RESID 107 (D): CA 53.502 53.502 53.803 -0.301 RESID 107 (D): CB 40.928 40.928 41.304 -0.376 RESID 107 (D): H 8.420 8.420 8.419 0.001 RESID 108 (K): N 116.770 116.770 119.872 -3.102 RESID 108 (K): HA 4.724 4.724 4.643 0.081 RESID 108 (K): C 173.949 173.949 174.871 -0.922 RESID 108 (K): CA 54.743 54.743 53.643 1.100 RESID 108 (K): CB 35.423 35.423 35.339 0.084 RESID 108 (K): H 7.764 7.764 7.364 0.400 RESID 109 (V): N 120.190 120.190 119.253 0.937 RESID 109 (V): HA 4.731 4.731 4.418 0.313 RESID 109 (V): C 175.297 175.297 176.212 -0.915 RESID 109 (V): CA 62.009 62.009 61.356 0.652 RESID 109 (V): CB 31.996 31.996 32.765 -0.769 RESID 109 (V): H 8.315 8.315 8.342 -0.027 RESID 110 (T): N 121.358 121.358 117.468 3.890 RESID 110 (T): HA 4.765 4.765 4.224 0.541 RESID 110 (T): C 172.026 172.026 172.650 -0.624 RESID 110 (T): CA 59.150 59.150 60.042 -0.892 RESID 110 (T): CB 71.063 71.063 71.745 -0.682 RESID 110 (T): H 9.253 9.253 8.940 0.313 RESID 111 (F): N 116.390 116.390 114.910 1.480 RESID 111 (F): HA 5.603 5.603 5.744 -0.141 RESID 111 (F): C 174.645 174.645 174.128 0.517 RESID 111 (F): CA 55.962 55.962 56.345 -0.383 RESID 111 (F): CB 41.976 41.976 42.453 -0.476 RESID 111 (F): H 7.934 7.934 7.822 0.112 RESID 112 (E): N 119.577 119.577 120.832 -1.255 RESID 112 (E): HA 4.920 4.920 4.840 0.080 RESID 112 (E): C 175.303 175.303 174.858 0.445 RESID 112 (E): CA 54.687 54.687 54.452 0.235 RESID 112 (E): CB 34.154 34.154 32.453 1.702 RESID 112 (E): H 9.266 9.266 9.656 -0.390 RESID 113 (S): N 114.911 114.911 115.431 -0.520 RESID 113 (S): HA 4.706 4.706 4.665 0.041 RESID 113 (S): C 178.063 178.063 175.812 2.251 RESID 113 (S): CA 59.218 59.218 58.608 0.610 RESID 113 (S): CB 63.646 63.646 63.779 -0.133 RESID 113 (S): H 8.880 8.880 8.731 0.149 RESID 114 (C): N 125.039 125.039 123.954 1.085 RESID 114 (C): HA 4.271 4.271 3.741 0.530 RESID 114 (C): C 174.382 174.382 176.127 -1.745 RESID 114 (C): CA 59.652 59.652 60.586 -0.934 RESID 114 (C): CB 45.624 45.624 25.815 19.809 RESID 114 (C): H 9.143 9.143 9.137 0.006 RESID 115 (N): N 116.644 116.644 116.821 -0.177 RESID 115 (N): HA 5.076 5.076 4.641 0.435 RESID 115 (N): C 175.268 175.268 175.239 0.029 RESID 115 (N): CA 53.105 53.105 53.261 -0.156 RESID 115 (N): CB 38.085 38.085 38.306 -0.221 RESID 115 (N): H 8.251 8.251 8.667 -0.416 RESID 116 (S): N 117.296 117.296 116.533 0.763 RESID 116 (S): HA 4.509 4.509 4.551 -0.042 RESID 116 (S): C 170.342 170.342 173.646 -3.304 RESID 116 (S): CA 59.592 59.592 58.117 1.475 RESID 116 (S): CB 63.948 63.948 64.948 -1.000 RESID 116 (S): H 7.988 7.988 8.069 -0.081 RESID 117 (D): N 119.393 119.393 123.733 -4.340 RESID 117 (D): HA 4.833 4.833 5.006 -0.173 RESID 117 (D): C 174.981 174.981 175.270 -0.289 RESID 117 (D): CA 53.331 53.331 54.016 -0.685 RESID 117 (D): CB 41.632 41.632 40.436 1.196 RESID 117 (D): H 8.027 8.027 8.675 -0.648 RESID 118 (N): N 121.127 121.127 122.301 -1.174 RESID 118 (N): HA 4.940 4.940 4.955 -0.015 RESID 118 (N): C 176.169 176.169 174.702 1.467 RESID 118 (N): CA 52.074 52.074 51.992 0.082 RESID 118 (N): CB 41.232 41.232 42.012 -0.780 RESID 118 (N): H 8.634 8.634 8.926 -0.292 RESID 119 (R): N 118.108 118.108 118.673 -0.565 RESID 119 (R): HA 4.491 4.491 5.716 -1.225 RESID 119 (R): C 174.125 174.125 176.179 -2.054 RESID 119 (R): CA 56.668 56.668 55.258 1.409 RESID 119 (R): CB 32.343 32.343 32.204 0.139 RESID 119 (R): H 6.943 6.943 8.728 -1.785 RESID 120 (W): N 113.700 113.700 115.766 -2.066 RESID 120 (W): HA 5.725 5.725 5.564 0.161 RESID 120 (W): C 173.109 173.109 173.844 -0.735 RESID 120 (W): CA 57.648 57.648 56.427 1.221 RESID 120 (W): CB 33.071 33.071 32.357 0.714 RESID 120 (W): H 8.511 8.511 8.119 0.392 RESID 121 (I): N 117.255 117.255 120.312 -3.057 RESID 121 (I): HA 5.338 5.338 5.064 0.274 RESID 121 (I): C 176.617 176.617 175.374 1.243 RESID 121 (I): CA 59.430 59.430 59.499 -0.069 RESID 121 (I): CB 41.408 41.408 40.763 0.645 RESID 121 (I): H 7.551 7.551 8.736 -1.185 RESID 122 (C): N 122.116 122.116 126.510 -4.394 RESID 122 (C): HA 6.004 6.004 5.475 0.529 RESID 122 (C): C 174.897 174.897 174.016 0.881 RESID 122 (C): CA 51.576 51.576 57.345 -5.769 RESID 122 (C): CB 39.418 39.418 29.554 9.864 RESID 122 (C): H 9.449 9.449 9.289 0.160 RESID 123 (Q): N 118.635 118.635 120.586 -1.951 RESID 123 (Q): HA 6.227 6.227 5.979 0.248 RESID 123 (Q): C 174.014 174.014 174.506 -0.492 RESID 123 (Q): CA 53.829 53.829 54.224 -0.395 RESID 123 (Q): CB 34.972 34.972 32.694 2.278 RESID 123 (Q): H 10.073 10.073 9.600 0.473 RESID 124 (K): N 121.677 121.677 123.684 -2.007 RESID 124 (K): HA 4.839 4.839 4.583 0.256 RESID 124 (K): C 174.809 174.809 175.526 -0.717 RESID 124 (K): CA 55.403 55.403 54.394 1.009 RESID 124 (K): CB 37.577 37.577 34.531 3.046 RESID 124 (K): H 9.115 9.115 9.155 -0.040 RESID 125 (E): N 122.487 122.487 126.907 -4.420 RESID 125 (E): HA 4.575 4.575 4.084 0.491 RESID 125 (E): C 176.057 176.057 175.566 0.491 RESID 125 (E): CA 56.021 56.021 58.025 -2.004 RESID 125 (E): CB 31.152 31.152 29.927 1.225 RESID 125 (E): H 8.695 8.695 8.829 -0.134 RESID 126 (L): N 123.898 123.898 126.359 -2.461 RESID 126 (L): HA 4.139 4.139 4.475 -0.336 RESID 126 (L): C 176.479 176.479 176.794 -0.315 RESID 126 (L): CA 55.583 55.583 55.557 0.026 RESID 126 (L): CB 42.625 42.625 43.341 -0.716 RESID 126 (L): H 8.332 8.332 8.119 0.213 RESID 127 (Y): N 118.052 118.052 114.655 3.397 RESID 127 (Y): HA 4.529 4.529 4.582 -0.053 RESID 127 (Y): C 175.072 175.072 173.755 1.317 RESID 127 (Y): CA 57.486 57.486 56.813 0.673 RESID 127 (Y): CB 38.869 38.869 42.709 -3.841 RESID 127 (Y): H 8.028 8.028 8.097 -0.069 RESID 128 (H): N 120.723 120.723 115.451 5.272 RESID 128 (H): HA 4.584 4.584 4.921 -0.337 RESID 128 (H): C 174.487 174.487 173.433 1.054 RESID 128 (H): CA 55.688 55.688 55.010 0.678 RESID 128 (H): CB 30.515 30.515 31.877 -1.362 RESID 128 (H): H 8.014 8.014 8.249 -0.235 RESID 129 (E): N 122.855 122.855 120.228 2.627 RESID 129 (E): HA 4.284 4.284 4.771 -0.486 RESID 129 (E): C 176.492 176.492 175.128 1.364 RESID 129 (E): CA 56.817 56.817 55.321 1.496 RESID 129 (E): CB 30.472 30.472 33.228 -2.756 RESID 129 (E): H 8.424 8.424 8.650 -0.226 RESID 130 (T): N 116.228 116.228 117.481 -1.253 RESID 130 (T): HA 4.339 4.339 4.997 -0.658 RESID 130 (T): C 174.589 174.589 173.124 1.465 RESID 130 (T): CA 62.205 62.205 62.212 -0.007 RESID 130 (T): CB 69.939 69.939 69.962 -0.023 RESID 130 (T): H 8.311 8.311 8.649 -0.338 RESID 131 (L): N 124.856 124.856 129.654 -4.798 RESID 131 (L): HA 4.410 4.410 4.734 -0.324 RESID 131 (L): C 177.438 177.438 174.134 3.304 RESID 131 (L): CA 55.362 55.362 55.726 -0.364 RESID 131 (L): CB 42.356 42.356 44.851 -2.495 RESID 131 (L): H 8.294 8.294 8.486 -0.192 RESID 132 (S): N 116.127 116.127 119.170 -3.043 RESID 132 (S): HA 4.397 4.397 5.173 -0.776 RESID 132 (S): C 174.250 174.250 172.923 1.327 RESID 132 (S): CA 58.571 58.571 57.493 1.078 RESID 132 (S): CB 63.862 63.862 65.547 -1.685 RESID 132 (S): H 8.255 8.255 8.294 -0.039 RESID 133 (N): N 120.181 120.181 122.168 -1.987 RESID 133 (N): HA 4.692 4.692 5.030 -0.338 RESID 133 (N): C 174.658 174.658 173.619 1.039 RESID 133 (N): CA 53.339 53.339 53.074 0.265 RESID 133 (N): CB 38.838 38.838 41.459 -2.621 RESID 133 (N): H 8.293 8.293 9.151 -0.858 RESID 134 (Y): N 120.605 120.605 120.137 0.468 RESID 134 (Y): HA 4.573 4.573 4.621 -0.048 RESID 134 (Y): C 175.726 175.726 174.262 1.464 RESID 134 (Y): CA 58.149 58.149 58.282 -0.133 RESID 134 (Y): CB 38.845 38.845 38.742 0.103 RESID 134 (Y): H 8.067 8.067 8.002 0.065 RESID 135 (V): N 122.466 122.466 126.845 -4.379 RESID 135 (V): HA 4.047 4.047 3.842 0.205 RESID 135 (V): C 176.130 176.130 176.026 0.104 RESID 135 (V): CA 62.546 62.546 62.752 -0.206 RESID 135 (V): CB 32.778 32.778 31.735 1.043 RESID 135 (V): H 7.952 7.952 8.420 -0.468 RESID 136 (G): N 111.336 111.336 105.697 5.639 RESID 136 (G): C 173.652 173.652 174.512 -0.860 RESID 136 (G): CA 45.218 45.218 45.141 0.077 RESID 136 (G): H 7.915 7.915 7.068 0.847 RESID 137 (Y): N 119.801 119.801 125.019 -5.218 RESID 137 (Y): HA 4.564 4.564 4.714 -0.150 RESID 137 (Y): C 176.375 176.375 176.560 -0.185 RESID 137 (Y): CA 58.168 58.168 59.182 -1.014 RESID 137 (Y): CB 38.925 38.925 39.566 -0.641 RESID 137 (Y): H 7.994 7.994 8.579 -0.585 RESID 138 (G): N 110.979 110.979 103.299 7.680 RESID 138 (G): C 173.159 173.159 174.022 -0.863 RESID 138 (G): CA 45.375 45.375 44.738 0.637 RESID 138 (G): H 8.345 8.345 7.693 0.652 N HA C CA CB H RESID 3 (K): -4.955 0.275 -0.045 -2.120 0.312 -0.091 RESID 4 (L): 8.193 -0.200 0.128 1.750 -2.592 0.557 RESID 5 (E): 1.237 0.011 0.126 -0.493 1.687 -0.250 RESID 6 (C): 0.617 -0.007 -0.312 -2.058 10.808 0.451 RESID 7 (P): ----- -0.205 -1.786 -0.057 -1.210 ----- RESID 8 (Q): 2.631 0.033 0.560 -0.302 0.309 -0.263 RESID 9 (D): -1.737 -0.125 0.995 1.441 -1.070 0.365 RESID 10 (W): 4.008 -0.160 0.193 1.622 -3.276 0.924 RESID 11 (L): 0.079 -0.121 0.224 1.260 1.868 0.333 RESID 12 (S): -3.652 0.818 0.567 -0.856 1.619 -0.166 RESID 13 (H): -4.333 -0.126 -0.937 1.685 0.672 -0.465 RESID 14 (R): -0.224 -0.040 -0.239 -0.497 -0.767 -0.043 RESID 15 (D): ----- 0.084 -0.447 1.526 -1.788 ----- RESID 16 (K): 0.151 0.309 1.905 0.372 1.211 0.378 RESID 17 (C): -0.324 0.843 1.795 -4.827 13.840 0.190 RESID 18 (F): -2.998 0.330 -0.634 1.432 0.604 0.628 RESID 19 (H): 2.858 -0.324 -0.216 0.326 -1.895 -0.781 RESID 20 (V): -0.662 0.196 0.093 -0.724 0.378 -0.457 RESID 21 (S): -0.397 -0.384 -0.612 1.229 0.123 0.429 RESID 22 (Q): -6.085 -0.110 0.816 0.425 1.834 0.335 RESID 23 (V): 0.117 -0.084 -2.654 0.606 0.943 -0.285 RESID 24 (S): -3.944 -0.359 -0.160 -2.285 -0.102 -0.310 RESID 25 (N): 3.436 -0.040 1.343 0.396 -0.913 0.369 RESID 26 (T): 1.225 0.111 -1.642 0.769 0.290 0.663 RESID 27 (W): -1.202 -0.587 0.232 0.932 1.486 -0.469 RESID 28 (E): -1.999 0.182 0.136 0.106 0.306 0.452 RESID 29 (E): -1.380 0.038 0.610 0.008 -1.204 -0.100 RESID 30 (G): 4.490 ----- -1.717 -0.279 ----- -0.222 RESID 31 (L): -0.644 -0.355 1.560 1.444 -0.261 0.148 RESID 32 (V): 0.332 0.059 0.497 0.407 1.443 0.128 RESID 33 (D): 2.281 -0.014 0.987 0.214 2.761 -0.207 RESID 34 (C): -2.798 0.073 0.633 -5.388 8.039 0.409 RESID 35 (D): 2.544 0.051 1.134 0.484 1.768 0.440 RESID 36 (G): -1.432 ----- -0.084 0.087 ----- 0.418 RESID 37 (K): -0.793 0.003 0.157 0.791 1.327 -0.043 RESID 38 (G): 2.858 ----- 0.530 1.310 ----- 0.201 RESID 39 (A): 1.942 -0.121 -0.977 -0.464 2.521 0.482 RESID 40 (T): -2.797 0.346 1.814 0.465 0.516 -0.413 RESID 41 (L): -0.132 0.587 0.344 1.290 1.512 -0.843 RESID 42 (M): -10.629 -0.244 -0.488 2.215 2.159 -1.024 RESID 43 (L): -0.913 0.957 0.311 1.576 2.566 -0.518 RESID 44 (I): -3.874 0.245 -0.759 -1.780 0.381 -2.572 RESID 45 (Q): 0.873 -0.171 -0.119 -0.076 0.008 0.875 RESID 46 (D): -0.726 -0.099 -0.398 0.048 0.548 -0.257 RESID 47 (Q): -0.546 -0.221 -0.134 0.312 -0.720 0.329 RESID 48 (E): 2.074 0.098 0.401 -0.009 -0.705 -0.227 RESID 49 (E): 2.014 -0.099 -1.341 0.355 1.275 0.039 RESID 50 (L): -0.872 0.033 -1.593 0.445 0.223 -0.254 RESID 51 (R): -1.163 -0.211 -0.801 1.238 0.518 -0.501 RESID 52 (F): -2.787 -0.449 0.680 1.231 -0.858 -0.248 RESID 53 (L): 0.121 -0.485 -0.084 -0.338 0.502 -0.521 RESID 54 (L): -1.344 0.044 0.362 -0.270 0.031 -0.220 RESID 55 (D): -0.467 0.021 0.580 -0.530 0.536 0.107 RESID 56 (S): -0.250 -0.095 -1.755 0.777 -0.517 0.006 RESID 57 (I): -1.024 0.287 -1.799 -1.348 1.251 -0.964 RESID 58 (K): 6.027 0.294 -0.259 -1.380 2.037 0.131 RESID 59 (E): 0.761 0.285 -1.835 -2.410 -1.111 -0.525 RESID 60 (K): 5.968 0.329 -1.715 -2.077 2.456 -0.390 RESID 61 (Y): -2.143 0.296 -0.850 -1.897 -0.441 -0.018 RESID 62 (N): 1.770 0.224 -0.571 -0.780 1.385 -0.308 RESID 63 (S): 1.095 -0.076 0.265 0.267 -1.683 0.367 RESID 64 (F): -2.941 -0.433 0.094 -0.646 0.622 0.072 RESID 65 (W): -0.206 0.666 -0.823 -0.003 2.474 1.126 RESID 66 (I): -6.878 0.124 -0.058 1.454 1.027 -0.334 RESID 67 (G): 1.198 ----- -0.689 4.041 ----- 1.074 RESID 68 (L): 4.917 0.356 -2.425 0.419 3.470 0.033 RESID 69 (R): 2.072 0.366 -0.868 1.867 1.063 -0.076 RESID 70 (Y): 2.261 0.407 0.326 0.624 0.202 0.484 RESID 71 (T): -1.547 0.158 -0.534 -0.349 1.290 -0.794 RESID 72 (L): 0.550 -0.280 0.379 0.920 -1.471 0.262 RESID 73 (P): ----- -0.192 0.744 1.063 1.995 ----- RESID 74 (D): 3.167 -0.265 -0.425 2.254 -1.645 0.538 RESID 75 (M): -3.150 -0.369 0.288 -0.280 -0.446 0.585 RESID 76 (N): -1.629 -0.412 0.493 -1.489 -0.997 -1.010 RESID 77 (W): 2.743 -0.746 -0.470 1.490 -0.231 -0.380 RESID 78 (K): 0.718 0.066 1.579 0.255 0.717 0.304 RESID 79 (W): 6.031 -0.206 1.806 0.703 0.794 0.002 RESID 80 (I): -4.044 0.511 -0.744 -0.565 0.355 0.153 RESID 81 (N): 0.434 0.262 -0.127 -0.259 -0.279 -0.788 RESID 82 (G): 0.055 ----- -0.462 0.288 ----- 0.893 RESID 83 (S): -0.566 -0.150 -0.443 0.003 -0.127 -0.418 RESID 84 (T): 0.048 -0.146 0.766 0.827 -0.858 0.345 RESID 85 (L): -3.527 -0.216 0.580 0.707 0.762 -0.284 RESID 86 (N): 1.485 -0.047 -0.294 -0.075 0.510 -0.041 RESID 87 (S): -1.149 0.325 -0.692 -0.536 0.483 0.416 RESID 88 (D): -0.073 -0.098 -0.287 0.361 -0.438 0.639 RESID 89 (V): 0.992 -0.013 -0.606 0.552 0.609 0.270 RESID 90 (L): 1.905 -0.142 -0.980 1.571 -0.926 0.082 RESID 91 (K): 0.446 0.210 0.435 -1.881 1.827 -0.224 RESID 92 (I): -0.809 -0.086 1.458 0.811 -3.249 0.221 RESID 93 (T): 3.181 0.283 -0.888 -0.386 0.829 0.579 RESID 94 (G): 0.293 ----- -0.861 -0.334 ----- -0.429 RESID 95 (D): -0.151 -0.385 0.635 0.938 -0.446 0.277 RESID 96 (T): -4.619 -0.299 -0.344 -0.078 -0.195 -0.703 RESID 97 (E): 2.707 0.022 0.795 -1.893 3.065 -0.058 RESID 98 (N): -0.029 -0.308 0.381 1.370 -0.515 -0.061 RESID 99 (D): 0.592 -0.016 0.634 1.547 -0.569 -0.191 RESID 100 (S): 0.884 0.401 -1.771 1.030 2.492 0.328 RESID 101 (C): 0.519 -0.360 -1.515 4.719 15.284 0.502 RESID 102 (A): 2.353 -0.082 -0.242 1.363 0.263 -0.138 RESID 103 (A): -1.508 -0.028 1.089 0.049 0.443 -0.272 RESID 104 (I): -2.390 0.049 0.528 0.496 2.462 0.541 RESID 105 (S): -0.585 -0.299 0.815 0.041 0.204 0.730 RESID 106 (G): 0.916 ----- -0.176 2.398 ----- 0.436 RESID 107 (D): -1.347 -0.133 -0.917 -0.301 -0.376 0.001 RESID 108 (K): -3.102 0.081 -0.922 1.100 0.084 0.400 RESID 109 (V): 0.937 0.313 -0.915 0.652 -0.769 -0.027 RESID 110 (T): 3.890 0.541 -0.624 -0.892 -0.682 0.313 RESID 111 (F): 1.480 -0.141 0.517 -0.383 -0.476 0.112 RESID 112 (E): -1.255 0.080 0.445 0.235 1.702 -0.390 RESID 113 (S): -0.520 0.041 2.251 0.610 -0.133 0.149 RESID 114 (C): 1.085 0.530 -1.745 -0.934 19.809 0.006 RESID 115 (N): -0.177 0.435 0.029 -0.156 -0.221 -0.416 RESID 116 (S): 0.763 -0.042 -3.304 1.475 -1.000 -0.081 RESID 117 (D): -4.340 -0.173 -0.289 -0.685 1.196 -0.648 RESID 118 (N): -1.174 -0.015 1.467 0.082 -0.780 -0.292 RESID 119 (R): -0.565 -1.225 -2.054 1.409 0.139 -1.785 RESID 120 (W): -2.066 0.161 -0.735 1.221 0.714 0.392 RESID 121 (I): -3.057 0.274 1.243 -0.069 0.645 -1.185 RESID 122 (C): -4.394 0.529 0.881 -5.769 9.864 0.160 RESID 123 (Q): -1.951 0.248 -0.492 -0.395 2.278 0.473 RESID 124 (K): -2.007 0.256 -0.717 1.009 3.046 -0.040 RESID 125 (E): -4.420 0.491 0.491 -2.004 1.225 -0.134 RESID 126 (L): -2.461 -0.336 -0.315 0.026 -0.716 0.213 RESID 127 (Y): 3.397 -0.053 1.317 0.673 -3.841 -0.069 RESID 128 (H): 5.272 -0.337 1.054 0.678 -1.362 -0.235 RESID 129 (E): 2.627 -0.486 1.364 1.496 -2.756 -0.226 RESID 130 (T): -1.253 -0.658 1.465 -0.007 -0.023 -0.338 RESID 131 (L): -4.798 -0.324 3.304 -0.364 -2.495 -0.192 RESID 132 (S): -3.043 -0.776 1.327 1.078 -1.685 -0.039 RESID 133 (N): -1.987 -0.338 1.039 0.265 -2.621 -0.858 RESID 134 (Y): 0.468 -0.048 1.464 -0.133 0.103 0.065 RESID 135 (V): -4.379 0.205 0.104 -0.206 1.043 -0.468 RESID 136 (G): 5.639 ----- -0.860 0.077 ----- 0.847 RESID 137 (Y): -5.218 -0.150 -0.185 -1.014 -0.641 -0.585 RESID 138 (G): 7.680 ----- -0.863 0.637 ----- 0.652 DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 133 Average Difference: 0.189 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 146 Average Difference: -0.012 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 137 Average Difference: 0.038 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.407 ppm Count: 137 Average Difference: -0.177 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 3.241 ppm Count: 128 Average Difference: -0.811 +/- 3.150 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 133 Average Difference: 0.025 +/- 0.532 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.384 4.384 4.677 -0.293 RESID 2 (A): C 177.184 177.184 177.110 0.074 RESID 2 (A): CA 52.459 52.459 50.857 1.602 RESID 2 (A): CB 19.488 19.488 21.093 -1.605 RESID 3 (K): N 120.996 120.996 124.080 -3.084 RESID 3 (K): HA 4.319 4.319 4.101 0.218 RESID 3 (K): C 176.038 176.038 176.724 -0.686 RESID 3 (K): CA 56.188 56.188 57.684 -1.496 RESID 3 (K): CB 33.261 33.261 32.900 0.361 RESID 3 (K): H 8.272 8.272 8.742 -0.470 RESID 4 (L): N 124.847 124.847 117.673 7.174 RESID 4 (L): HA 4.396 4.396 4.424 -0.028 RESID 4 (L): C 175.745 175.745 175.660 0.085 RESID 4 (L): CA 54.792 54.792 53.262 1.530 RESID 4 (L): CB 42.683 42.683 43.158 -0.475 RESID 4 (L): H 8.247 8.247 7.579 0.668 RESID 5 (E): N 120.599 120.599 118.884 1.715 RESID 5 (E): HA 4.519 4.519 4.520 -0.001 RESID 5 (E): C 176.076 176.076 175.863 0.213 RESID 5 (E): CA 54.997 54.997 55.389 -0.392 RESID 5 (E): CB 32.353 32.353 30.752 1.601 RESID 5 (E): H 8.093 8.093 8.343 -0.250 RESID 6 (C): N 120.079 120.079 118.955 1.124 RESID 6 (C): HA 4.736 4.736 4.749 -0.013 RESID 6 (C): C 172.237 172.237 172.445 -0.208 RESID 6 (C): CA 53.218 53.218 55.703 -2.485 RESID 6 (C): CB 37.445 37.445 27.660 9.784 RESID 6 (C): H 8.750 8.750 8.369 0.381 RESID 7 (P): HA 4.349 4.349 4.380 -0.031 RESID 7 (P): C 176.014 176.014 177.868 -1.854 RESID 7 (P): CA 62.472 62.472 62.859 -0.387 RESID 7 (P): CB 31.201 31.201 32.117 -0.916 RESID 8 (Q): N 120.940 120.940 120.156 0.784 RESID 8 (Q): HA 4.108 4.108 4.012 0.096 RESID 8 (Q): C 176.701 176.701 175.943 0.758 RESID 8 (Q): CA 58.086 58.086 58.555 -0.469 RESID 8 (Q): CB 28.843 28.843 28.574 0.269 RESID 8 (Q): H 8.443 8.443 8.687 -0.244 RESID 9 (D): N 116.982 116.982 118.137 -1.155 RESID 9 (D): HA 4.516 4.516 4.777 -0.261 RESID 9 (D): C 176.201 176.201 175.843 0.358 RESID 9 (D): CA 56.613 56.613 54.567 2.046 RESID 9 (D): CB 39.412 39.412 40.937 -1.525 RESID 9 (D): H 9.023 9.023 8.350 0.673 RESID 10 (W): N 121.568 121.568 118.912 2.656 RESID 10 (W): HA 5.063 5.063 5.002 0.061 RESID 10 (W): C 175.997 175.997 176.947 -0.950 RESID 10 (W): CA 57.664 57.664 55.928 1.736 RESID 10 (W): CB 29.075 29.075 30.325 -1.250 RESID 10 (W): H 8.440 8.440 7.869 0.571 RESID 11 (L): N 123.195 123.195 126.074 -2.879 RESID 11 (L): HA 4.764 4.764 4.599 0.165 RESID 11 (L): C 176.837 176.837 176.818 0.019 RESID 11 (L): CA 54.607 54.607 54.112 0.495 RESID 11 (L): CB 44.386 44.386 40.645 3.741 RESID 11 (L): H 9.613 9.613 9.330 0.283 RESID 12 (S): N 116.705 116.705 121.482 -4.777 RESID 12 (S): HA 5.389 5.389 4.497 0.892 RESID 12 (S): C 174.164 174.164 173.785 0.379 RESID 12 (S): CA 57.066 57.066 59.350 -2.284 RESID 12 (S): CB 65.488 65.488 63.097 2.391 RESID 12 (S): H 8.733 8.733 8.245 0.488 RESID 13 (H): N 123.615 123.615 125.946 -2.331 RESID 13 (H): HA 4.305 4.305 4.428 -0.123 RESID 13 (H): C 173.536 173.536 174.270 -0.734 RESID 13 (H): CA 57.277 57.277 55.110 2.167 RESID 13 (H): CB 31.952 31.952 31.781 0.171 RESID 13 (H): H 8.303 8.303 8.595 -0.292 RESID 14 (R): N 125.609 125.609 123.465 2.144 RESID 14 (R): HA 3.522 3.522 3.617 -0.095 RESID 14 (R): C 175.434 175.434 175.635 -0.201 RESID 14 (R): CA 58.414 58.414 59.214 -0.800 RESID 14 (R): CB 27.782 27.782 28.625 -0.843 RESID 14 (R): H 8.858 8.858 8.846 0.012 RESID 15 (D): HA 4.763 4.763 4.767 -0.004 RESID 15 (D): C 174.250 174.250 175.042 -0.792 RESID 15 (D): CA 54.485 54.485 52.803 1.683 RESID 15 (D): CB 40.448 40.448 41.415 -0.967 RESID 16 (K): N 118.266 118.266 119.116 -0.850 RESID 16 (K): HA 5.016 5.016 4.721 0.295 RESID 16 (K): C 175.472 175.472 174.192 1.280 RESID 16 (K): CA 55.564 55.564 54.841 0.723 RESID 16 (K): CB 38.305 38.305 37.448 0.857 RESID 16 (K): H 8.289 8.289 7.967 0.322 RESID 17 (C): N 118.232 118.232 117.941 0.291 RESID 17 (C): HA 5.934 5.934 4.922 1.012 RESID 17 (C): C 174.859 174.859 173.498 1.361 RESID 17 (C): CA 52.547 52.547 58.438 -5.891 RESID 17 (C): CB 43.197 43.197 29.897 13.300 RESID 17 (C): H 8.492 8.492 8.605 -0.113 RESID 18 (F): N 121.121 121.121 121.901 -0.780 RESID 18 (F): HA 6.246 6.246 5.468 0.778 RESID 18 (F): C 174.238 174.238 175.016 -0.778 RESID 18 (F): CA 56.427 56.427 55.263 1.164 RESID 18 (F): CB 43.190 43.190 42.094 1.096 RESID 18 (F): H 10.029 10.029 9.148 0.881 RESID 19 (H): N 122.393 122.393 122.422 -0.029 RESID 19 (H): HA 4.363 4.363 4.536 -0.173 RESID 19 (H): C 172.933 172.933 172.784 0.149 RESID 19 (H): CA 55.082 55.082 54.518 0.564 RESID 19 (H): CB 30.399 30.399 31.887 -1.488 RESID 19 (H): H 8.624 8.624 9.223 -0.599 RESID 20 (V): N 128.351 128.351 128.743 -0.392 RESID 20 (V): HA 4.191 4.191 3.820 0.371 RESID 20 (V): C 174.971 174.971 175.003 -0.032 RESID 20 (V): CA 61.049 61.049 62.226 -1.177 RESID 20 (V): CB 32.109 32.109 31.018 1.091 RESID 20 (V): H 7.880 7.880 8.211 -0.331 RESID 21 (S): N 123.985 123.985 124.657 -0.672 RESID 21 (S): HA 3.904 3.904 4.156 -0.252 RESID 21 (S): C 173.842 173.842 174.344 -0.502 RESID 21 (S): CA 59.417 59.417 57.962 1.455 RESID 21 (S): CB 62.993 62.993 62.611 0.382 RESID 21 (S): H 8.802 8.802 8.141 0.661 RESID 22 (Q): N 118.390 118.390 124.452 -6.062 RESID 22 (Q): HA 4.273 4.273 4.290 -0.017 RESID 22 (Q): C 175.650 175.650 174.775 0.875 RESID 22 (Q): CA 55.726 55.726 55.451 0.275 RESID 22 (Q): CB 30.042 30.042 28.542 1.500 RESID 22 (Q): H 8.866 8.866 8.630 0.236 RESID 23 (V): N 113.258 113.258 113.051 0.207 RESID 23 (V): HA 4.314 4.314 4.502 -0.188 RESID 23 (V): C 172.691 172.691 175.145 -2.454 RESID 23 (V): CA 59.786 59.786 59.567 0.219 RESID 23 (V): CB 34.368 34.368 33.794 0.574 RESID 23 (V): H 6.897 6.897 7.076 -0.179 RESID 24 (S): N 115.205 115.205 118.625 -3.420 RESID 24 (S): HA 4.894 4.894 5.546 -0.652 RESID 24 (S): C 173.846 173.846 173.902 -0.056 RESID 24 (S): CA 56.040 56.040 57.627 -1.587 RESID 24 (S): CB 65.361 65.361 65.038 0.323 RESID 24 (S): H 8.125 8.125 8.516 -0.391 RESID 25 (N): N 122.669 122.669 120.528 2.141 RESID 25 (N): HA 5.088 5.088 5.082 0.006 RESID 25 (N): C 175.285 175.285 173.812 1.473 RESID 25 (N): CA 53.030 53.030 51.703 1.327 RESID 25 (N): CB 41.535 41.535 42.497 -0.962 RESID 25 (N): H 9.854 9.854 9.523 0.331 RESID 26 (T): N 113.569 113.569 112.153 1.416 RESID 26 (T): HA 5.520 5.520 5.027 0.493 RESID 26 (T): C 174.350 174.350 175.457 -1.107 RESID 26 (T): CA 61.930 61.930 61.029 0.901 RESID 26 (T): CB 70.719 70.719 70.149 0.570 RESID 26 (T): H 9.718 9.718 8.095 1.623 RESID 27 (W): N 121.857 121.857 123.396 -1.539 RESID 27 (W): HA 2.617 2.617 3.228 -0.611 RESID 27 (W): C 177.624 177.624 177.467 0.157 RESID 27 (W): CA 62.651 62.651 62.042 0.609 RESID 27 (W): CB 30.428 30.428 29.082 1.346 RESID 27 (W): H 7.836 7.836 8.524 -0.688 RESID 28 (E): N 114.949 114.949 116.442 -1.493 RESID 28 (E): HA 3.708 3.708 3.670 0.038 RESID 28 (E): C 178.928 178.928 178.637 0.291 RESID 28 (E): CA 59.589 59.589 59.311 0.278 RESID 28 (E): CB 29.480 29.480 29.054 0.426 RESID 28 (E): H 8.827 8.827 8.515 0.311 RESID 29 (E): N 118.462 118.462 120.386 -1.924 RESID 29 (E): HA 3.926 3.926 3.976 -0.050 RESID 29 (E): C 179.587 179.587 178.795 0.792 RESID 29 (E): CA 58.569 58.569 58.601 -0.032 RESID 29 (E): CB 28.133 28.133 29.110 -0.977 RESID 29 (E): H 7.259 7.259 7.444 -0.185 RESID 30 (G): N 112.186 112.186 107.222 4.964 RESID 30 (G): C 173.516 173.516 175.509 -1.993 RESID 30 (G): CA 45.742 45.742 46.119 -0.377 RESID 30 (G): H 7.871 7.871 7.922 -0.051 RESID 31 (L): N 122.216 122.216 122.503 -0.287 RESID 31 (L): HA 3.345 3.345 3.734 -0.389 RESID 31 (L): C 179.828 179.828 178.385 1.443 RESID 31 (L): CA 58.955 58.955 57.368 1.587 RESID 31 (L): CB 41.475 41.475 41.723 -0.248 RESID 31 (L): H 7.610 7.610 7.414 0.196 RESID 32 (V): N 118.301 118.301 118.436 -0.135 RESID 32 (V): HA 3.651 3.651 3.499 0.152 RESID 32 (V): C 179.041 179.041 177.889 1.152 RESID 32 (V): CA 65.867 65.867 66.769 -0.902 RESID 32 (V): CB 31.976 31.976 31.253 0.723 RESID 32 (V): H 7.571 7.571 7.371 0.200 RESID 33 (D): N 123.085 123.085 120.749 2.336 RESID 33 (D): HA 4.377 4.377 4.321 0.056 RESID 33 (D): C 179.766 179.766 178.657 1.109 RESID 33 (D): CA 58.137 58.137 58.100 0.037 RESID 33 (D): CB 43.435 43.435 40.671 2.764 RESID 33 (D): H 7.924 7.924 7.843 0.081 RESID 34 (C): N 115.181 115.181 117.667 -2.486 RESID 34 (C): HA 4.504 4.504 4.443 0.061 RESID 34 (C): C 177.697 177.697 177.290 0.407 RESID 34 (C): CA 56.070 56.070 61.549 -5.479 RESID 34 (C): CB 34.421 34.421 26.378 8.043 RESID 34 (C): H 8.486 8.486 7.808 0.678 RESID 35 (D): N 123.300 123.300 121.070 2.230 RESID 35 (D): HA 4.754 4.754 4.698 0.056 RESID 35 (D): C 180.457 180.457 179.394 1.063 RESID 35 (D): CA 58.270 58.270 57.712 0.559 RESID 35 (D): CB 42.143 42.143 40.449 1.694 RESID 35 (D): H 8.458 8.458 8.012 0.446 RESID 36 (G): N 107.140 107.140 108.707 -1.567 RESID 36 (G): C 175.345 175.345 175.425 -0.080 RESID 36 (G): CA 46.876 46.876 46.786 0.090 RESID 36 (G): H 8.281 8.281 8.106 0.175 RESID 37 (K): N 119.450 119.450 119.397 0.053 RESID 37 (K): HA 4.546 4.546 4.472 0.074 RESID 37 (K): C 176.415 176.415 175.975 0.440 RESID 37 (K): CA 55.830 55.830 54.919 0.911 RESID 37 (K): CB 33.754 33.754 32.501 1.253 RESID 37 (K): H 7.587 7.587 7.612 -0.025 RESID 38 (G): N 109.781 109.781 106.936 2.845 RESID 38 (G): C 174.144 174.144 173.340 0.804 RESID 38 (G): CA 46.791 46.791 45.286 1.505 RESID 38 (G): H 8.205 8.205 7.807 0.398 RESID 39 (A): N 123.317 123.317 121.196 2.121 RESID 39 (A): HA 5.116 5.116 4.650 0.466 RESID 39 (A): C 174.817 174.817 175.113 -0.296 RESID 39 (A): CA 50.174 50.174 50.811 -0.637 RESID 39 (A): CB 24.153 24.153 21.984 2.169 RESID 39 (A): H 8.107 8.107 7.745 0.362 RESID 40 (T): N 108.747 108.747 110.880 -2.133 RESID 40 (T): HA 5.080 5.080 4.736 0.344 RESID 40 (T): C 175.723 175.723 173.880 1.843 RESID 40 (T): CA 60.173 60.173 59.705 0.468 RESID 40 (T): CB 72.452 72.452 71.824 0.628 RESID 40 (T): H 8.566 8.566 9.011 -0.445 RESID 41 (L): N 123.750 123.750 124.814 -1.064 RESID 41 (L): HA 5.054 5.054 4.519 0.535 RESID 41 (L): C 177.800 177.800 177.422 0.378 RESID 41 (L): CA 56.676 56.676 55.876 0.800 RESID 41 (L): CB 44.624 44.624 42.731 1.893 RESID 41 (L): H 7.791 7.791 8.768 -0.977 RESID 42 (M): N 116.452 116.452 128.130 -11.678 RESID 42 (M): HA 4.098 4.098 4.342 -0.244 RESID 42 (M): C 174.097 174.097 174.609 -0.512 RESID 42 (M): CA 57.887 57.887 56.317 1.570 RESID 42 (M): CB 34.299 34.299 32.499 1.800 RESID 42 (M): H 7.983 7.983 9.036 -1.053 RESID 43 (L): N 128.106 128.106 127.597 0.509 RESID 43 (L): HA 4.517 4.517 3.634 0.883 RESID 43 (L): C 174.928 174.928 174.880 0.048 RESID 43 (L): CA 53.533 53.533 53.164 0.369 RESID 43 (L): CB 42.828 42.828 42.137 0.691 RESID 43 (L): H 8.078 8.078 8.449 -0.371 RESID 44 (I): N 118.686 118.686 122.961 -4.275 RESID 44 (I): HA 4.202 4.202 4.072 0.130 RESID 44 (I): C 175.736 175.736 175.235 0.501 RESID 44 (I): CA 61.051 61.051 60.643 0.408 RESID 44 (I): CB 38.168 38.168 38.354 -0.186 RESID 44 (I): H 5.273 5.273 7.017 -1.744 RESID 45 (Q): N 127.754 127.754 127.284 0.470 RESID 45 (Q): HA 4.179 4.179 4.278 -0.099 RESID 45 (Q): C 175.402 175.402 174.676 0.726 RESID 45 (Q): CA 57.103 57.103 57.289 -0.186 RESID 45 (Q): CB 30.833 30.833 29.903 0.930 RESID 45 (Q): H 9.722 9.722 8.660 1.062 RESID 46 (D): N 114.490 114.490 115.115 -0.625 RESID 46 (D): HA 4.644 4.644 4.835 -0.191 RESID 46 (D): C 175.286 175.286 175.658 -0.372 RESID 46 (D): CA 53.256 53.256 53.174 0.082 RESID 46 (D): CB 42.752 42.752 43.468 -0.716 RESID 46 (D): H 7.545 7.545 7.796 -0.251 RESID 47 (Q): N 118.745 118.745 120.103 -1.358 RESID 47 (Q): HA 4.003 4.003 4.138 -0.135 RESID 47 (Q): C 177.858 177.858 177.415 0.443 RESID 47 (Q): CA 58.995 58.995 59.250 -0.255 RESID 47 (Q): CB 28.468 28.468 28.653 -0.185 RESID 47 (Q): H 8.954 8.954 8.905 0.049 RESID 48 (E): N 121.721 121.721 118.415 3.306 RESID 48 (E): HA 4.082 4.082 4.146 -0.064 RESID 48 (E): C 179.073 179.073 179.067 0.006 RESID 48 (E): CA 59.950 59.950 59.694 0.256 RESID 48 (E): CB 28.747 28.747 28.596 0.151 RESID 48 (E): H 8.532 8.532 8.941 -0.409 RESID 49 (E): N 120.709 120.709 119.531 1.178 RESID 49 (E): HA 3.776 3.776 4.200 -0.424 RESID 49 (E): C 177.707 177.707 179.185 -1.478 RESID 49 (E): CA 59.829 59.829 58.955 0.875 RESID 49 (E): CB 30.627 30.627 28.901 1.726 RESID 49 (E): H 8.336 8.336 7.672 0.664 RESID 50 (L): N 118.070 118.070 119.331 -1.261 RESID 50 (L): HA 3.937 3.937 3.866 0.071 RESID 50 (L): C 177.342 177.342 179.023 -1.681 RESID 50 (L): CA 58.275 58.275 57.804 0.471 RESID 50 (L): CB 41.705 41.705 41.440 0.266 RESID 50 (L): H 7.175 7.175 7.477 -0.302 RESID 51 (R): N 117.898 117.898 119.586 -1.688 RESID 51 (R): HA 3.807 3.807 3.932 -0.125 RESID 51 (R): C 177.876 177.876 178.680 -0.804 RESID 51 (R): CA 59.373 59.373 59.919 -0.545 RESID 51 (R): CB 29.928 29.928 30.072 -0.144 RESID 51 (R): H 8.135 8.135 8.466 -0.331 RESID 52 (F): N 118.865 118.865 121.067 -2.202 RESID 52 (F): HA 4.128 4.128 4.417 -0.289 RESID 52 (F): C 178.379 178.379 177.509 0.870 RESID 52 (F): CA 61.280 61.280 60.583 0.697 RESID 52 (F): CB 38.514 38.514 39.166 -0.652 RESID 52 (F): H 8.003 8.003 7.988 0.015 RESID 53 (L): N 122.451 122.451 122.145 0.306 RESID 53 (L): HA 3.404 3.404 3.868 -0.464 RESID 53 (L): C 178.870 178.870 179.025 -0.155 RESID 53 (L): CA 57.296 57.296 57.646 -0.350 RESID 53 (L): CB 41.331 41.331 40.772 0.559 RESID 53 (L): H 7.824 7.824 8.157 -0.333 RESID 54 (L): N 117.828 117.828 119.517 -1.689 RESID 54 (L): HA 3.787 3.787 3.779 0.008 RESID 54 (L): C 179.783 179.783 179.444 0.339 RESID 54 (L): CA 57.933 57.933 58.168 -0.235 RESID 54 (L): CB 40.931 40.931 41.005 -0.074 RESID 54 (L): H 8.361 8.361 8.617 -0.256 RESID 55 (D): N 116.846 116.846 118.598 -1.752 RESID 55 (D): HA 4.377 4.377 4.266 0.111 RESID 55 (D): C 177.824 177.824 177.697 0.127 RESID 55 (D): CA 56.232 56.232 56.956 -0.724 RESID 55 (D): CB 40.833 40.833 40.369 0.464 RESID 55 (D): H 7.933 7.933 7.859 0.074 RESID 56 (S): N 114.399 114.399 114.309 0.090 RESID 56 (S): HA 4.122 4.122 4.162 -0.040 RESID 56 (S): C 174.277 174.277 176.370 -2.093 RESID 56 (S): CA 60.677 60.677 60.128 0.549 RESID 56 (S): CB 63.675 63.675 63.950 -0.275 RESID 56 (S): H 7.441 7.441 7.564 -0.123 RESID 57 (I): N 121.159 121.159 122.324 -1.165 RESID 57 (I): HA 3.797 3.797 3.612 0.185 RESID 57 (I): C 175.873 175.873 177.654 -1.781 RESID 57 (I): CA 61.811 61.811 62.735 -0.924 RESID 57 (I): CB 38.566 38.566 37.510 1.056 RESID 57 (I): H 7.378 7.378 8.291 -0.913 RESID 58 (K): N 124.292 124.292 117.569 6.723 RESID 58 (K): HA 4.164 4.164 3.734 0.430 RESID 58 (K): C 177.266 177.266 177.376 -0.110 RESID 58 (K): CA 57.324 57.324 58.875 -1.551 RESID 58 (K): CB 32.290 32.290 30.325 1.965 RESID 58 (K): H 8.218 8.218 7.784 0.434 RESID 59 (E): N 119.807 119.807 121.183 -1.376 RESID 59 (E): HA 4.351 4.351 4.075 0.276 RESID 59 (E): C 176.023 176.023 177.042 -1.019 RESID 59 (E): CA 55.914 55.914 58.644 -2.730 RESID 59 (E): CB 28.831 28.831 29.561 -0.730 RESID 59 (E): H 7.761 7.761 8.503 -0.742 RESID 60 (K): N 120.606 120.606 112.392 8.214 RESID 60 (K): HA 4.157 4.157 4.055 0.102 RESID 60 (K): C 176.229 176.229 174.836 1.393 RESID 60 (K): CA 57.008 57.008 57.554 -0.546 RESID 60 (K): CB 32.431 32.431 29.519 2.912 RESID 60 (K): H 8.051 8.051 8.509 -0.458 RESID 61 (Y): N 115.876 115.876 116.185 -0.309 RESID 61 (Y): HA 4.594 4.594 4.613 -0.019 RESID 61 (Y): C 175.714 175.714 174.697 1.017 RESID 61 (Y): CA 57.110 57.110 57.351 -0.241 RESID 61 (Y): CB 37.499 37.499 37.123 0.376 RESID 61 (Y): H 7.756 7.756 7.953 -0.197 RESID 62 (N): N 118.634 118.634 115.666 2.968 RESID 62 (N): HA 4.730 4.730 4.832 -0.102 RESID 62 (N): C 173.016 173.016 172.515 0.501 RESID 62 (N): CA 52.654 52.654 51.823 0.831 RESID 62 (N): CB 41.378 41.378 42.576 -1.198 RESID 62 (N): H 7.477 7.477 7.310 0.167 RESID 63 (S): N 115.211 115.211 115.045 0.166 RESID 63 (S): HA 5.256 5.256 5.190 0.066 RESID 63 (S): C 172.817 172.817 172.255 0.562 RESID 63 (S): CA 57.506 57.506 57.389 0.117 RESID 63 (S): CB 63.821 63.821 65.913 -2.092 RESID 63 (S): H 8.107 8.107 7.871 0.236 RESID 64 (F): N 118.959 118.959 121.794 -2.835 RESID 64 (F): HA 4.588 4.588 4.994 -0.406 RESID 64 (F): C 175.495 175.495 175.270 0.225 RESID 64 (F): CA 55.442 55.442 55.571 -0.129 RESID 64 (F): CB 42.226 42.226 40.481 1.745 RESID 64 (F): H 8.735 8.735 8.934 -0.199 RESID 65 (W): N 124.651 124.651 125.061 -0.410 RESID 65 (W): HA 5.743 5.743 4.825 0.918 RESID 65 (W): C 175.951 175.951 176.676 -0.725 RESID 65 (W): CA 58.078 58.078 58.330 -0.252 RESID 65 (W): CB 32.676 32.676 29.924 2.752 RESID 65 (W): H 10.282 10.282 9.106 1.176 RESID 66 (I): N 109.430 109.430 116.628 -7.198 RESID 66 (I): HA 5.274 5.274 5.100 0.174 RESID 66 (I): C 177.380 177.380 177.312 0.068 RESID 66 (I): CA 59.598 59.598 58.153 1.445 RESID 66 (I): CB 41.764 41.764 40.807 0.957 RESID 66 (I): H 8.443 8.443 8.758 -0.315 RESID 67 (G): N 111.319 111.319 110.484 0.835 RESID 67 (G): C 172.897 172.897 173.538 -0.641 RESID 67 (G): CA 49.995 49.995 45.941 4.054 RESID 67 (G): H 10.395 10.395 9.297 1.098 RESID 68 (L): N 127.499 127.499 122.697 4.802 RESID 68 (L): HA 4.884 4.884 4.521 0.363 RESID 68 (L): C 173.367 173.367 175.639 -2.272 RESID 68 (L): CA 54.637 54.637 54.001 0.636 RESID 68 (L): CB 46.081 46.081 42.495 3.586 RESID 68 (L): H 8.446 8.446 8.456 -0.010 RESID 69 (R): N 124.432 124.432 122.296 2.136 RESID 69 (R): HA 4.910 4.910 4.625 0.285 RESID 69 (R): C 173.026 173.026 174.077 -1.051 RESID 69 (R): CA 55.478 55.478 53.639 1.839 RESID 69 (R): CB 34.344 34.344 33.347 0.997 RESID 69 (R): H 8.479 8.479 8.525 -0.046 RESID 70 (Y): N 128.687 128.687 126.825 1.862 RESID 70 (Y): HA 3.876 3.876 4.077 -0.201 RESID 70 (Y): C 175.118 175.118 175.291 -0.173 RESID 70 (Y): CA 57.747 57.747 55.170 2.577 RESID 70 (Y): CB 38.231 38.231 38.002 0.229 RESID 70 (Y): H 7.936 7.936 7.733 0.203 RESID 71 (T): N 120.097 120.097 122.342 -2.245 RESID 71 (T): HA 4.477 4.477 4.220 0.257 RESID 71 (T): C 172.547 172.547 172.857 -0.310 RESID 71 (T): CA 60.631 60.631 61.349 -0.718 RESID 71 (T): CB 71.324 71.324 68.622 2.702 RESID 71 (T): H 7.701 7.701 8.496 -0.795 RESID 72 (L): N 125.241 125.241 127.397 -2.156 RESID 72 (L): HA 4.266 4.266 4.667 -0.401 RESID 72 (L): C 175.916 175.916 175.128 0.788 RESID 72 (L): CA 52.874 52.874 51.596 1.278 RESID 72 (L): CB 41.820 41.820 43.531 -1.711 RESID 72 (L): H 8.487 8.487 8.099 0.388 RESID 73 (P): HA 4.409 4.409 4.598 -0.189 RESID 73 (P): C 176.278 176.278 175.598 0.680 RESID 73 (P): CA 63.549 63.549 62.584 0.965 RESID 73 (P): CB 34.136 34.136 32.851 1.285 RESID 74 (D): N 123.018 123.018 123.141 -0.123 RESID 74 (D): HA 4.157 4.157 4.467 -0.310 RESID 74 (D): C 175.592 175.592 175.830 -0.238 RESID 74 (D): CA 56.528 56.528 54.684 1.844 RESID 74 (D): CB 39.688 39.688 41.473 -1.785 RESID 74 (D): H 8.716 8.716 8.067 0.649 RESID 75 (M): N 113.361 113.361 115.857 -2.496 RESID 75 (M): HA 3.319 3.319 3.637 -0.318 RESID 75 (M): C 174.354 174.354 174.348 0.006 RESID 75 (M): CA 56.042 56.042 56.741 -0.699 RESID 75 (M): CB 29.181 29.181 30.293 -1.112 RESID 75 (M): H 8.421 8.421 8.067 0.354 RESID 76 (N): N 112.997 112.997 115.468 -2.471 RESID 76 (N): HA 4.808 4.808 4.985 -0.177 RESID 76 (N): C 173.984 173.984 173.459 0.525 RESID 76 (N): CA 51.283 51.283 52.816 -1.532 RESID 76 (N): CB 41.823 41.823 43.186 -1.363 RESID 76 (N): H 6.883 6.883 7.371 -0.488 RESID 77 (W): N 122.857 122.857 120.276 2.581 RESID 77 (W): HA 4.534 4.534 5.249 -0.715 RESID 77 (W): C 175.329 175.329 175.778 -0.449 RESID 77 (W): CA 57.615 57.615 56.815 0.801 RESID 77 (W): CB 30.117 30.117 30.430 -0.313 RESID 77 (W): H 8.766 8.766 8.962 -0.196 RESID 78 (K): N 121.731 121.731 121.831 -0.100 RESID 78 (K): HA 4.969 4.969 4.620 0.349 RESID 78 (K): C 177.225 177.225 174.866 2.359 RESID 78 (K): CA 55.149 55.149 55.130 0.019 RESID 78 (K): CB 36.697 36.697 37.011 -0.314 RESID 78 (K): H 8.584 8.584 8.652 -0.068 RESID 79 (W): N 124.809 124.809 121.223 3.586 RESID 79 (W): HA 5.677 5.677 5.991 -0.314 RESID 79 (W): C 180.969 180.969 179.073 1.896 RESID 79 (W): CA 56.692 56.692 55.446 1.246 RESID 79 (W): CB 31.944 31.944 30.924 1.020 RESID 79 (W): H 9.045 9.045 9.075 -0.030 RESID 80 (I): N 114.947 114.947 118.417 -3.470 RESID 80 (I): HA 4.355 4.355 3.955 0.400 RESID 80 (I): C 175.690 175.690 176.250 -0.560 RESID 80 (I): CA 63.782 63.782 63.618 0.164 RESID 80 (I): CB 38.284 38.284 37.953 0.331 RESID 80 (I): H 8.493 8.493 8.534 -0.041 RESID 81 (N): N 116.185 116.185 116.996 -0.811 RESID 81 (N): HA 4.892 4.892 4.605 0.287 RESID 81 (N): C 176.344 176.344 175.934 0.410 RESID 81 (N): CA 52.787 52.787 53.115 -0.328 RESID 81 (N): CB 37.778 37.778 38.053 -0.275 RESID 81 (N): H 7.370 7.370 8.028 -0.658 RESID 82 (G): N 108.864 108.864 107.192 1.672 RESID 82 (G): C 174.321 174.321 174.379 -0.058 RESID 82 (G): CA 45.306 45.306 44.854 0.452 RESID 82 (G): H 8.621 8.621 7.723 0.898 RESID 83 (S): N 116.447 116.447 117.278 -0.831 RESID 83 (S): HA 4.688 4.688 4.883 -0.195 RESID 83 (S): C 174.042 174.042 174.453 -0.411 RESID 83 (S): CA 58.822 58.822 59.092 -0.270 RESID 83 (S): CB 64.512 64.512 65.240 -0.728 RESID 83 (S): H 7.894 7.894 8.516 -0.622 RESID 84 (T): N 117.358 117.358 117.538 -0.180 RESID 84 (T): HA 4.628 4.628 4.631 -0.003 RESID 84 (T): C 174.906 174.906 174.898 0.008 RESID 84 (T): CA 62.727 62.727 62.138 0.590 RESID 84 (T): CB 70.047 70.047 70.414 -0.367 RESID 84 (T): H 8.710 8.710 8.323 0.387 RESID 85 (L): N 125.457 125.457 127.038 -1.581 RESID 85 (L): HA 4.419 4.419 4.377 0.042 RESID 85 (L): C 175.973 175.973 175.839 0.134 RESID 85 (L): CA 56.168 56.168 55.639 0.529 RESID 85 (L): CB 43.460 43.460 42.620 0.840 RESID 85 (L): H 8.244 8.244 8.257 -0.013 RESID 86 (N): N 126.729 126.729 124.549 2.180 RESID 86 (N): HA 5.062 5.062 4.847 0.215 RESID 86 (N): C 176.112 176.112 175.533 0.579 RESID 86 (N): CA 52.243 52.243 52.105 0.138 RESID 86 (N): CB 38.631 38.631 38.081 0.550 RESID 86 (N): H 9.042 9.042 9.056 -0.014 RESID 87 (S): N 120.386 120.386 120.697 -0.311 RESID 87 (S): HA 4.606 4.606 4.243 0.363 RESID 87 (S): C 174.673 174.673 175.179 -0.506 RESID 87 (S): CA 59.908 59.908 61.000 -1.092 RESID 87 (S): CB 63.602 63.602 63.467 0.135 RESID 87 (S): H 8.724 8.724 8.371 0.353 RESID 88 (D): N 120.189 120.189 119.827 0.362 RESID 88 (D): HA 4.577 4.577 4.604 -0.027 RESID 88 (D): C 177.211 177.211 177.487 -0.276 RESID 88 (D): CA 55.987 55.987 55.797 0.190 RESID 88 (D): CB 40.640 40.640 40.812 -0.172 RESID 88 (D): H 8.464 8.464 7.916 0.548 RESID 89 (V): N 118.259 118.259 115.855 2.404 RESID 89 (V): HA 3.987 3.987 4.030 -0.043 RESID 89 (V): C 175.071 175.071 175.429 -0.358 RESID 89 (V): CA 64.434 64.434 64.313 0.121 RESID 89 (V): CB 32.963 32.963 32.551 0.412 RESID 89 (V): H 7.783 7.783 7.633 0.150 RESID 90 (L): N 118.198 118.198 115.440 2.758 RESID 90 (L): HA 4.480 4.480 4.577 -0.097 RESID 90 (L): C 173.881 173.881 174.958 -1.077 RESID 90 (L): CA 54.366 54.366 52.870 1.496 RESID 90 (L): CB 44.266 44.266 45.343 -1.077 RESID 90 (L): H 7.537 7.537 7.433 0.104 RESID 91 (K): N 122.032 122.032 120.960 1.072 RESID 91 (K): HA 4.433 4.433 4.237 0.196 RESID 91 (K): C 175.565 175.565 175.076 0.489 RESID 91 (K): CA 55.175 55.175 57.092 -1.917 RESID 91 (K): CB 33.177 33.177 32.292 0.885 RESID 91 (K): H 8.121 8.121 8.299 -0.178 RESID 92 (I): N 123.168 123.168 122.675 0.493 RESID 92 (I): HA 4.267 4.267 4.304 -0.037 RESID 92 (I): C 176.136 176.136 174.158 1.978 RESID 92 (I): CA 60.198 60.198 59.833 0.366 RESID 92 (I): CB 39.028 39.028 42.709 -3.681 RESID 92 (I): H 8.086 8.086 8.013 0.073 RESID 93 (T): N 119.647 119.647 117.153 2.494 RESID 93 (T): HA 4.487 4.487 4.818 -0.331 RESID 93 (T): C 173.748 173.748 175.486 -1.738 RESID 93 (T): CA 61.605 61.605 60.244 1.361 RESID 93 (T): CB 70.404 70.404 70.442 -0.038 RESID 93 (T): H 8.238 8.238 8.147 0.091 RESID 94 (G): N 111.397 111.397 110.790 0.607 RESID 94 (G): C 172.757 172.757 173.441 -0.684 RESID 94 (G): CA 44.714 44.714 46.061 -1.347 RESID 94 (G): H 8.133 8.133 8.750 -0.617 RESID 95 (D): N 119.905 119.905 117.958 1.947 RESID 95 (D): HA 4.743 4.743 5.354 -0.611 RESID 95 (D): C 175.600 175.600 175.748 -0.148 RESID 95 (D): CA 54.183 54.183 52.565 1.618 RESID 95 (D): CB 41.877 41.877 42.045 -0.168 RESID 95 (D): H 8.285 8.285 7.879 0.406 RESID 96 (T): N 115.409 115.409 117.649 -2.240 RESID 96 (T): HA 4.136 4.136 4.514 -0.378 RESID 96 (T): C 173.508 173.508 174.902 -1.394 RESID 96 (T): CA 61.369 61.369 61.435 -0.066 RESID 96 (T): CB 69.775 69.775 70.612 -0.837 RESID 96 (T): H 7.936 7.936 8.275 -0.339 RESID 97 (E): N 123.162 123.162 119.111 4.051 RESID 97 (E): HA 4.224 4.224 4.116 0.108 RESID 97 (E): C 175.455 175.455 175.321 0.134 RESID 97 (E): CA 56.162 56.162 57.679 -1.517 RESID 97 (E): CB 30.688 30.688 27.805 2.883 RESID 97 (E): H 8.186 8.186 8.529 -0.343 RESID 98 (N): N 117.342 117.342 116.914 0.428 RESID 98 (N): HA 4.521 4.521 4.883 -0.362 RESID 98 (N): C 174.251 174.251 174.322 -0.071 RESID 98 (N): CA 53.449 53.449 52.169 1.280 RESID 98 (N): CB 40.229 40.229 39.386 0.843 RESID 98 (N): H 7.997 7.997 8.067 -0.070 RESID 99 (D): N 120.235 120.235 119.561 0.674 RESID 99 (D): HA 4.593 4.593 4.590 0.003 RESID 99 (D): C 176.261 176.261 175.900 0.361 RESID 99 (D): CA 55.138 55.138 53.756 1.382 RESID 99 (D): CB 40.395 40.395 41.330 -0.935 RESID 99 (D): H 8.365 8.365 8.570 -0.205 RESID 100 (S): N 116.248 116.248 115.408 0.840 RESID 100 (S): HA 4.990 4.990 4.561 0.429 RESID 100 (S): C 172.411 172.411 173.948 -1.537 RESID 100 (S): CA 59.212 59.212 58.689 0.523 RESID 100 (S): CB 66.127 66.127 64.339 1.788 RESID 100 (S): H 7.862 7.862 7.580 0.282 RESID 101 (C): N 121.559 121.559 119.226 2.333 RESID 101 (C): HA 5.056 5.056 5.441 -0.385 RESID 101 (C): C 172.356 172.356 173.729 -1.373 RESID 101 (C): CA 59.446 59.446 54.828 4.618 RESID 101 (C): CB 45.631 45.631 30.180 15.451 RESID 101 (C): H 9.231 9.231 8.839 0.392 RESID 102 (A): N 124.390 124.390 122.825 1.565 RESID 102 (A): HA 5.380 5.380 5.460 -0.080 RESID 102 (A): C 175.442 175.442 175.747 -0.305 RESID 102 (A): CA 51.627 51.627 50.234 1.393 RESID 102 (A): CB 21.971 21.971 21.599 0.372 RESID 102 (A): H 8.393 8.393 8.745 -0.352 RESID 103 (A): N 120.824 120.824 122.991 -2.167 RESID 103 (A): HA 5.491 5.491 5.430 0.061 RESID 103 (A): C 176.664 176.664 175.490 1.174 RESID 103 (A): CA 50.383 50.383 50.321 0.062 RESID 103 (A): CB 23.012 23.012 22.666 0.346 RESID 103 (A): H 8.859 8.859 9.267 -0.408 RESID 104 (I): N 119.488 119.488 120.890 -1.402 RESID 104 (I): HA 4.618 4.618 4.658 -0.040 RESID 104 (I): C 175.968 175.968 175.865 0.103 RESID 104 (I): CA 61.121 61.121 61.046 0.075 RESID 104 (I): CB 40.293 40.293 37.545 2.748 RESID 104 (I): H 9.301 9.301 8.865 0.436 RESID 105 (S): N 121.988 121.988 122.955 -0.967 RESID 105 (S): HA 4.793 4.793 4.907 -0.114 RESID 105 (S): C 175.288 175.288 175.131 0.157 RESID 105 (S): CA 56.729 56.729 58.774 -2.045 RESID 105 (S): CB 64.136 64.136 64.781 -0.645 RESID 105 (S): H 8.747 8.747 8.120 0.627 RESID 106 (G): N 117.934 117.934 109.586 8.348 RESID 106 (G): C 173.274 173.274 174.673 -1.399 RESID 106 (G): CA 47.861 47.861 45.386 2.475 RESID 106 (G): H 9.283 9.283 7.835 1.448 RESID 107 (D): N 122.936 122.936 119.283 3.653 RESID 107 (D): HA 4.633 4.633 4.683 -0.050 RESID 107 (D): C 174.997 174.997 175.232 -0.235 RESID 107 (D): CA 53.502 53.502 54.670 -1.168 RESID 107 (D): CB 40.928 40.928 41.068 -0.140 RESID 107 (D): H 8.420 8.420 8.502 -0.082 RESID 108 (K): N 116.770 116.770 118.511 -1.741 RESID 108 (K): HA 4.724 4.724 4.674 0.050 RESID 108 (K): C 173.949 173.949 174.708 -0.759 RESID 108 (K): CA 54.743 54.743 54.466 0.277 RESID 108 (K): CB 35.423 35.423 35.822 -0.399 RESID 108 (K): H 7.764 7.764 7.387 0.377 RESID 109 (V): N 120.190 120.190 120.355 -0.165 RESID 109 (V): HA 4.731 4.731 4.392 0.339 RESID 109 (V): C 175.297 175.297 175.997 -0.700 RESID 109 (V): CA 62.009 62.009 62.025 -0.016 RESID 109 (V): CB 31.996 31.996 32.192 -0.196 RESID 109 (V): H 8.315 8.315 8.520 -0.205 RESID 110 (T): N 121.358 121.358 117.650 3.708 RESID 110 (T): HA 4.765 4.765 4.621 0.144 RESID 110 (T): C 172.026 172.026 173.663 -1.637 RESID 110 (T): CA 59.150 59.150 60.026 -0.876 RESID 110 (T): CB 71.063 71.063 71.742 -0.679 RESID 110 (T): H 9.253 9.253 8.991 0.262 RESID 111 (F): N 116.390 116.390 120.401 -4.011 RESID 111 (F): HA 5.603 5.603 5.657 -0.054 RESID 111 (F): C 174.645 174.645 174.634 0.011 RESID 111 (F): CA 55.962 55.962 55.540 0.422 RESID 111 (F): CB 41.976 41.976 41.714 0.262 RESID 111 (F): H 7.934 7.934 7.989 -0.055 RESID 112 (E): N 119.577 119.577 119.512 0.065 RESID 112 (E): HA 4.920 4.920 4.785 0.135 RESID 112 (E): C 175.303 175.303 174.871 0.432 RESID 112 (E): CA 54.687 54.687 54.512 0.175 RESID 112 (E): CB 34.154 34.154 32.105 2.050 RESID 112 (E): H 9.266 9.266 9.681 -0.415 RESID 113 (S): N 114.911 114.911 115.449 -0.538 RESID 113 (S): HA 4.706 4.706 4.771 -0.065 RESID 113 (S): C 178.063 178.063 175.846 2.217 RESID 113 (S): CA 59.218 59.218 58.934 0.284 RESID 113 (S): CB 63.646 63.646 63.601 0.045 RESID 113 (S): H 8.880 8.880 8.828 0.052 RESID 114 (C): N 125.039 125.039 123.178 1.861 RESID 114 (C): HA 4.271 4.271 3.600 0.671 RESID 114 (C): C 174.382 174.382 175.752 -1.370 RESID 114 (C): CA 59.652 59.652 61.204 -1.552 RESID 114 (C): CB 45.624 45.624 26.594 19.030 RESID 114 (C): H 9.143 9.143 9.095 0.047 RESID 115 (N): N 116.644 116.644 114.708 1.936 RESID 115 (N): HA 5.076 5.076 4.600 0.476 RESID 115 (N): C 175.268 175.268 175.416 -0.148 RESID 115 (N): CA 53.105 53.105 53.447 -0.342 RESID 115 (N): CB 38.085 38.085 38.361 -0.277 RESID 115 (N): H 8.251 8.251 8.419 -0.168 RESID 116 (S): N 117.296 117.296 117.332 -0.036 RESID 116 (S): HA 4.509 4.509 4.528 -0.019 RESID 116 (S): C 170.342 170.342 174.246 -3.904 RESID 116 (S): CA 59.592 59.592 58.477 1.115 RESID 116 (S): CB 63.948 63.948 64.667 -0.719 RESID 116 (S): H 7.988 7.988 8.186 -0.198 RESID 117 (D): N 119.393 119.393 124.669 -5.276 RESID 117 (D): HA 4.833 4.833 4.867 -0.034 RESID 117 (D): C 174.981 174.981 175.386 -0.405 RESID 117 (D): CA 53.331 53.331 54.594 -1.263 RESID 117 (D): CB 41.632 41.632 40.609 1.023 RESID 117 (D): H 8.027 8.027 8.601 -0.574 RESID 118 (N): N 121.127 121.127 124.001 -2.874 RESID 118 (N): HA 4.940 4.940 4.924 0.016 RESID 118 (N): C 176.169 176.169 174.076 2.093 RESID 118 (N): CA 52.074 52.074 52.179 -0.105 RESID 118 (N): CB 41.232 41.232 42.361 -1.129 RESID 118 (N): H 8.634 8.634 8.698 -0.064 RESID 119 (R): N 118.108 118.108 118.440 -0.332 RESID 119 (R): HA 4.491 4.491 5.886 -1.395 RESID 119 (R): C 174.125 174.125 176.089 -1.964 RESID 119 (R): CA 56.668 56.668 54.771 1.897 RESID 119 (R): CB 32.343 32.343 32.654 -0.311 RESID 119 (R): H 6.943 6.943 8.936 -1.993 RESID 120 (W): N 113.700 113.700 115.883 -2.183 RESID 120 (W): HA 5.725 5.725 5.510 0.215 RESID 120 (W): C 173.109 173.109 173.779 -0.670 RESID 120 (W): CA 57.648 57.648 56.582 1.066 RESID 120 (W): CB 33.071 33.071 32.372 0.699 RESID 120 (W): H 8.511 8.511 8.153 0.358 RESID 121 (I): N 117.255 117.255 120.375 -3.120 RESID 121 (I): HA 5.338 5.338 4.969 0.369 RESID 121 (I): C 176.617 176.617 175.220 1.397 RESID 121 (I): CA 59.430 59.430 59.468 -0.038 RESID 121 (I): CB 41.408 41.408 40.465 0.943 RESID 121 (I): H 7.551 7.551 8.737 -1.186 RESID 122 (C): N 122.116 122.116 126.766 -4.650 RESID 122 (C): HA 6.004 6.004 5.153 0.851 RESID 122 (C): C 174.897 174.897 173.643 1.254 RESID 122 (C): CA 51.576 51.576 58.005 -6.429 RESID 122 (C): CB 39.418 39.418 27.934 11.484 RESID 122 (C): H 9.449 9.449 9.090 0.359 RESID 123 (Q): N 118.635 118.635 121.471 -2.836 RESID 123 (Q): HA 6.227 6.227 5.956 0.271 RESID 123 (Q): C 174.014 174.014 174.502 -0.488 RESID 123 (Q): CA 53.829 53.829 54.378 -0.549 RESID 123 (Q): CB 34.972 34.972 32.922 2.050 RESID 123 (Q): H 10.073 10.073 9.667 0.406 RESID 124 (K): N 121.677 121.677 123.671 -1.994 RESID 124 (K): HA 4.839 4.839 4.717 0.122 RESID 124 (K): C 174.809 174.809 175.208 -0.399 RESID 124 (K): CA 55.403 55.403 54.920 0.482 RESID 124 (K): CB 37.577 37.577 34.689 2.888 RESID 124 (K): H 9.115 9.115 8.985 0.130 RESID 125 (E): N 122.487 122.487 126.502 -4.015 RESID 125 (E): HA 4.575 4.575 4.407 0.168 RESID 125 (E): C 176.057 176.057 175.763 0.294 RESID 125 (E): CA 56.021 56.021 55.933 0.088 RESID 125 (E): CB 31.152 31.152 30.509 0.644 RESID 125 (E): H 8.695 8.695 8.807 -0.112 RESID 126 (L): N 123.898 123.898 127.906 -4.008 RESID 126 (L): HA 4.139 4.139 4.204 -0.065 RESID 126 (L): C 176.479 176.479 176.465 0.014 RESID 126 (L): CA 55.583 55.583 55.291 0.292 RESID 126 (L): CB 42.625 42.625 42.685 -0.060 RESID 126 (L): H 8.332 8.332 8.734 -0.402 RESID 127 (Y): N 118.052 118.052 114.334 3.718 RESID 127 (Y): HA 4.529 4.529 4.519 0.010 RESID 127 (Y): C 175.072 175.072 173.714 1.358 RESID 127 (Y): CA 57.486 57.486 56.854 0.632 RESID 127 (Y): CB 38.869 38.869 42.618 -3.749 RESID 127 (Y): H 8.028 8.028 7.795 0.233 RESID 128 (H): N 120.723 120.723 114.730 5.993 RESID 128 (H): HA 4.584 4.584 5.179 -0.595 RESID 128 (H): C 174.487 174.487 173.387 1.100 RESID 128 (H): CA 55.688 55.688 54.570 1.118 RESID 128 (H): CB 30.515 30.515 32.903 -2.388 RESID 128 (H): H 8.014 8.014 8.423 -0.409 RESID 129 (E): N 122.855 122.855 119.580 3.275 RESID 129 (E): HA 4.284 4.284 4.830 -0.546 RESID 129 (E): C 176.492 176.492 175.230 1.262 RESID 129 (E): CA 56.817 56.817 54.666 2.151 RESID 129 (E): CB 30.472 30.472 33.286 -2.814 RESID 129 (E): H 8.424 8.424 9.033 -0.609 RESID 130 (T): N 116.228 116.228 115.724 0.504 RESID 130 (T): HA 4.339 4.339 4.697 -0.358 RESID 130 (T): C 174.589 174.589 173.414 1.175 RESID 130 (T): CA 62.205 62.205 62.898 -0.693 RESID 130 (T): CB 69.939 69.939 69.176 0.763 RESID 130 (T): H 8.311 8.311 8.668 -0.357 RESID 131 (L): N 124.856 124.856 129.290 -4.434 RESID 131 (L): HA 4.410 4.410 4.701 -0.291 RESID 131 (L): C 177.438 177.438 175.443 1.995 RESID 131 (L): CA 55.362 55.362 55.030 0.332 RESID 131 (L): CB 42.356 42.356 43.196 -0.840 RESID 131 (L): H 8.294 8.294 8.608 -0.314 RESID 132 (S): N 116.127 116.127 116.076 0.051 RESID 132 (S): HA 4.397 4.397 4.592 -0.195 RESID 132 (S): C 174.250 174.250 172.612 1.638 RESID 132 (S): CA 58.571 58.571 58.636 -0.065 RESID 132 (S): CB 63.862 63.862 64.191 -0.329 RESID 132 (S): H 8.255 8.255 8.039 0.216 RESID 133 (N): N 120.181 120.181 119.701 0.480 RESID 133 (N): HA 4.692 4.692 4.741 -0.049 RESID 133 (N): C 174.658 174.658 173.470 1.188 RESID 133 (N): CA 53.339 53.339 53.651 -0.312 RESID 133 (N): CB 38.838 38.838 40.807 -1.969 RESID 133 (N): H 8.293 8.293 8.735 -0.442 RESID 134 (Y): N 120.605 120.605 118.155 2.450 RESID 134 (Y): HA 4.573 4.573 4.678 -0.105 RESID 134 (Y): C 175.726 175.726 175.833 -0.107 RESID 134 (Y): CA 58.149 58.149 58.072 0.077 RESID 134 (Y): CB 38.845 38.845 41.507 -2.662 RESID 134 (Y): H 8.067 8.067 8.147 -0.080 RESID 135 (V): N 122.466 122.466 120.685 1.781 RESID 135 (V): HA 4.047 4.047 4.090 -0.043 RESID 135 (V): C 176.130 176.130 176.710 -0.580 RESID 135 (V): CA 62.546 62.546 62.437 0.109 RESID 135 (V): CB 32.778 32.778 32.715 0.063 RESID 135 (V): H 7.952 7.952 8.633 -0.681 RESID 136 (G): N 111.336 111.336 108.665 2.671 RESID 136 (G): C 173.652 173.652 173.583 0.069 RESID 136 (G): CA 45.218 45.218 46.349 -1.131 RESID 136 (G): H 7.915 7.915 8.106 -0.191 RESID 137 (Y): N 119.801 119.801 122.526 -2.725 RESID 137 (Y): HA 4.564 4.564 4.828 -0.264 RESID 137 (Y): C 176.375 176.375 176.355 0.020 RESID 137 (Y): CA 58.168 58.168 56.310 1.858 RESID 137 (Y): CB 38.925 38.925 38.632 0.293 RESID 137 (Y): H 7.994 7.994 8.242 -0.248 RESID 138 (G): N 110.979 110.979 108.261 2.718 RESID 138 (G): C 173.159 173.159 174.562 -1.403 RESID 138 (G): CA 45.375 45.375 45.122 0.253 RESID 138 (G): H 8.345 8.345 8.040 0.305 N HA C CA CB H RESID 3 (K): -3.084 0.218 -0.686 -1.496 0.361 -0.470 RESID 4 (L): 7.174 -0.028 0.085 1.530 -0.475 0.668 RESID 5 (E): 1.715 -0.001 0.213 -0.392 1.601 -0.250 RESID 6 (C): 1.124 -0.013 -0.208 -2.485 9.784 0.381 RESID 7 (P): ----- -0.031 -1.854 -0.387 -0.916 ----- RESID 8 (Q): 0.784 0.096 0.758 -0.469 0.269 -0.244 RESID 9 (D): -1.155 -0.261 0.358 2.046 -1.525 0.673 RESID 10 (W): 2.656 0.061 -0.950 1.736 -1.250 0.571 RESID 11 (L): -2.879 0.165 0.019 0.495 3.741 0.283 RESID 12 (S): -4.777 0.892 0.379 -2.284 2.391 0.488 RESID 13 (H): -2.331 -0.123 -0.734 2.167 0.171 -0.292 RESID 14 (R): 2.144 -0.095 -0.201 -0.800 -0.843 0.012 RESID 15 (D): ----- -0.004 -0.792 1.683 -0.967 ----- RESID 16 (K): -0.850 0.295 1.280 0.723 0.857 0.322 RESID 17 (C): 0.291 1.012 1.361 -5.891 13.300 -0.113 RESID 18 (F): -0.780 0.778 -0.778 1.164 1.096 0.881 RESID 19 (H): -0.029 -0.173 0.149 0.564 -1.488 -0.599 RESID 20 (V): -0.392 0.371 -0.032 -1.177 1.091 -0.331 RESID 21 (S): -0.672 -0.252 -0.502 1.455 0.382 0.661 RESID 22 (Q): -6.062 -0.017 0.875 0.275 1.500 0.236 RESID 23 (V): 0.207 -0.188 -2.454 0.219 0.574 -0.179 RESID 24 (S): -3.420 -0.652 -0.056 -1.587 0.323 -0.391 RESID 25 (N): 2.141 0.006 1.473 1.327 -0.962 0.331 RESID 26 (T): 1.416 0.493 -1.107 0.901 0.570 1.623 RESID 27 (W): -1.539 -0.611 0.157 0.609 1.346 -0.688 RESID 28 (E): -1.493 0.038 0.291 0.278 0.426 0.311 RESID 29 (E): -1.924 -0.050 0.792 -0.032 -0.977 -0.185 RESID 30 (G): 4.964 ----- -1.993 -0.377 ----- -0.051 RESID 31 (L): -0.287 -0.389 1.443 1.587 -0.248 0.196 RESID 32 (V): -0.135 0.152 1.152 -0.902 0.723 0.200 RESID 33 (D): 2.336 0.056 1.109 0.037 2.764 0.081 RESID 34 (C): -2.486 0.061 0.407 -5.479 8.043 0.678 RESID 35 (D): 2.230 0.056 1.063 0.559 1.694 0.446 RESID 36 (G): -1.567 ----- -0.080 0.090 ----- 0.175 RESID 37 (K): 0.053 0.074 0.440 0.911 1.253 -0.025 RESID 38 (G): 2.845 ----- 0.804 1.505 ----- 0.398 RESID 39 (A): 2.121 0.466 -0.296 -0.637 2.169 0.362 RESID 40 (T): -2.133 0.344 1.843 0.468 0.628 -0.445 RESID 41 (L): -1.064 0.535 0.378 0.800 1.893 -0.977 RESID 42 (M): -11.678 -0.244 -0.512 1.570 1.800 -1.053 RESID 43 (L): 0.509 0.883 0.048 0.369 0.691 -0.371 RESID 44 (I): -4.275 0.130 0.501 0.408 -0.186 -1.744 RESID 45 (Q): 0.470 -0.099 0.726 -0.186 0.930 1.062 RESID 46 (D): -0.625 -0.191 -0.372 0.082 -0.716 -0.251 RESID 47 (Q): -1.358 -0.135 0.443 -0.255 -0.185 0.049 RESID 48 (E): 3.306 -0.064 0.006 0.256 0.151 -0.409 RESID 49 (E): 1.178 -0.424 -1.478 0.875 1.726 0.664 RESID 50 (L): -1.261 0.071 -1.681 0.471 0.266 -0.302 RESID 51 (R): -1.688 -0.125 -0.804 -0.545 -0.144 -0.331 RESID 52 (F): -2.202 -0.289 0.870 0.697 -0.652 0.015 RESID 53 (L): 0.306 -0.464 -0.155 -0.350 0.559 -0.333 RESID 54 (L): -1.689 0.008 0.339 -0.235 -0.074 -0.256 RESID 55 (D): -1.752 0.111 0.127 -0.724 0.464 0.074 RESID 56 (S): 0.090 -0.040 -2.093 0.549 -0.275 -0.123 RESID 57 (I): -1.165 0.185 -1.781 -0.924 1.056 -0.913 RESID 58 (K): 6.723 0.430 -0.110 -1.551 1.965 0.434 RESID 59 (E): -1.376 0.276 -1.019 -2.730 -0.730 -0.742 RESID 60 (K): 8.214 0.102 1.393 -0.546 2.912 -0.458 RESID 61 (Y): -0.309 -0.019 1.017 -0.241 0.376 -0.197 RESID 62 (N): 2.968 -0.102 0.501 0.831 -1.198 0.167 RESID 63 (S): 0.166 0.066 0.562 0.117 -2.092 0.236 RESID 64 (F): -2.835 -0.406 0.225 -0.129 1.745 -0.199 RESID 65 (W): -0.410 0.918 -0.725 -0.252 2.752 1.176 RESID 66 (I): -7.198 0.174 0.068 1.445 0.957 -0.315 RESID 67 (G): 0.835 ----- -0.641 4.054 ----- 1.098 RESID 68 (L): 4.802 0.363 -2.272 0.636 3.586 -0.010 RESID 69 (R): 2.136 0.285 -1.051 1.839 0.997 -0.046 RESID 70 (Y): 1.862 -0.201 -0.173 2.577 0.229 0.203 RESID 71 (T): -2.245 0.257 -0.310 -0.718 2.702 -0.795 RESID 72 (L): -2.156 -0.401 0.788 1.278 -1.711 0.388 RESID 73 (P): ----- -0.189 0.680 0.965 1.285 ----- RESID 74 (D): -0.123 -0.310 -0.238 1.844 -1.785 0.649 RESID 75 (M): -2.496 -0.318 0.006 -0.699 -1.112 0.354 RESID 76 (N): -2.471 -0.177 0.525 -1.532 -1.363 -0.488 RESID 77 (W): 2.581 -0.715 -0.449 0.801 -0.313 -0.196 RESID 78 (K): -0.100 0.349 2.359 0.019 -0.314 -0.068 RESID 79 (W): 3.586 -0.314 1.896 1.246 1.020 -0.030 RESID 80 (I): -3.470 0.400 -0.560 0.164 0.331 -0.041 RESID 81 (N): -0.811 0.287 0.410 -0.328 -0.275 -0.658 RESID 82 (G): 1.672 ----- -0.058 0.452 ----- 0.898 RESID 83 (S): -0.831 -0.195 -0.411 -0.270 -0.728 -0.622 RESID 84 (T): -0.180 -0.003 0.008 0.590 -0.367 0.387 RESID 85 (L): -1.581 0.042 0.134 0.529 0.840 -0.013 RESID 86 (N): 2.180 0.215 0.579 0.138 0.550 -0.014 RESID 87 (S): -0.311 0.363 -0.506 -1.092 0.135 0.353 RESID 88 (D): 0.362 -0.027 -0.276 0.190 -0.172 0.548 RESID 89 (V): 2.404 -0.043 -0.358 0.121 0.412 0.150 RESID 90 (L): 2.758 -0.097 -1.077 1.496 -1.077 0.104 RESID 91 (K): 1.072 0.196 0.489 -1.917 0.885 -0.178 RESID 92 (I): 0.493 -0.037 1.978 0.366 -3.681 0.073 RESID 93 (T): 2.494 -0.331 -1.738 1.361 -0.038 0.091 RESID 94 (G): 0.607 ----- -0.684 -1.347 ----- -0.617 RESID 95 (D): 1.947 -0.611 -0.148 1.618 -0.168 0.406 RESID 96 (T): -2.240 -0.378 -1.394 -0.066 -0.837 -0.339 RESID 97 (E): 4.051 0.108 0.134 -1.517 2.883 -0.343 RESID 98 (N): 0.428 -0.362 -0.071 1.280 0.843 -0.070 RESID 99 (D): 0.674 0.003 0.361 1.382 -0.935 -0.205 RESID 100 (S): 0.840 0.429 -1.537 0.523 1.788 0.282 RESID 101 (C): 2.333 -0.385 -1.373 4.618 15.451 0.392 RESID 102 (A): 1.565 -0.080 -0.305 1.393 0.372 -0.352 RESID 103 (A): -2.167 0.061 1.174 0.062 0.346 -0.408 RESID 104 (I): -1.402 -0.040 0.103 0.075 2.748 0.436 RESID 105 (S): -0.967 -0.114 0.157 -2.045 -0.645 0.627 RESID 106 (G): 8.348 ----- -1.399 2.475 ----- 1.448 RESID 107 (D): 3.653 -0.050 -0.235 -1.168 -0.140 -0.082 RESID 108 (K): -1.741 0.050 -0.759 0.277 -0.399 0.377 RESID 109 (V): -0.165 0.339 -0.700 -0.016 -0.196 -0.205 RESID 110 (T): 3.708 0.144 -1.637 -0.876 -0.679 0.262 RESID 111 (F): -4.011 -0.054 0.011 0.422 0.262 -0.055 RESID 112 (E): 0.065 0.135 0.432 0.175 2.050 -0.415 RESID 113 (S): -0.538 -0.065 2.217 0.284 0.045 0.052 RESID 114 (C): 1.861 0.671 -1.370 -1.552 19.030 0.047 RESID 115 (N): 1.936 0.476 -0.148 -0.342 -0.277 -0.168 RESID 116 (S): -0.036 -0.019 -3.904 1.115 -0.719 -0.198 RESID 117 (D): -5.276 -0.034 -0.405 -1.263 1.023 -0.574 RESID 118 (N): -2.874 0.016 2.093 -0.105 -1.129 -0.064 RESID 119 (R): -0.332 -1.395 -1.964 1.897 -0.311 -1.993 RESID 120 (W): -2.183 0.215 -0.670 1.066 0.699 0.358 RESID 121 (I): -3.120 0.369 1.397 -0.038 0.943 -1.186 RESID 122 (C): -4.650 0.851 1.254 -6.429 11.484 0.359 RESID 123 (Q): -2.836 0.271 -0.488 -0.549 2.050 0.406 RESID 124 (K): -1.994 0.122 -0.399 0.482 2.888 0.130 RESID 125 (E): -4.015 0.168 0.294 0.088 0.644 -0.112 RESID 126 (L): -4.008 -0.065 0.014 0.292 -0.060 -0.402 RESID 127 (Y): 3.718 0.010 1.358 0.632 -3.749 0.233 RESID 128 (H): 5.993 -0.595 1.100 1.118 -2.388 -0.409 RESID 129 (E): 3.275 -0.546 1.262 2.151 -2.814 -0.609 RESID 130 (T): 0.504 -0.358 1.175 -0.693 0.763 -0.357 RESID 131 (L): -4.434 -0.291 1.995 0.332 -0.840 -0.314 RESID 132 (S): 0.051 -0.195 1.638 -0.065 -0.329 0.216 RESID 133 (N): 0.480 -0.049 1.188 -0.312 -1.969 -0.442 RESID 134 (Y): 2.450 -0.105 -0.107 0.077 -2.662 -0.080 RESID 135 (V): 1.781 -0.043 -0.580 0.109 0.063 -0.681 RESID 136 (G): 2.671 ----- 0.069 -1.131 ----- -0.191 RESID 137 (Y): -2.725 -0.264 0.020 1.858 0.293 -0.248 RESID 138 (G): 2.718 ----- -1.403 0.253 ----- 0.305 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 133 Average Difference: 0.033 +/- 2.919 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 146 Average Difference: -0.013 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 137 Average Difference: 0.016 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.474 ppm Count: 137 Average Difference: -0.146 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 3.201 ppm Count: 128 Average Difference: -0.822 +/- 3.106 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 133 Average Difference: 0.015 +/- 0.532 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.384 4.384 4.438 -0.054 RESID 2 (A): C 177.184 177.184 177.585 -0.401 RESID 2 (A): CA 52.459 52.459 51.963 0.496 RESID 2 (A): CB 19.488 19.488 19.313 0.175 RESID 3 (K): N 120.996 120.996 122.031 -1.035 RESID 3 (K): HA 4.319 4.319 4.198 0.121 RESID 3 (K): C 176.038 176.038 176.445 -0.407 RESID 3 (K): CA 56.188 56.188 56.359 -0.172 RESID 3 (K): CB 33.261 33.261 31.730 1.531 RESID 3 (K): H 8.272 8.272 8.304 -0.032 RESID 4 (L): N 124.847 124.847 127.081 -2.234 RESID 4 (L): HA 4.396 4.396 4.253 0.143 RESID 4 (L): C 175.745 175.745 176.583 -0.838 RESID 4 (L): CA 54.792 54.792 54.414 0.378 RESID 4 (L): CB 42.683 42.683 42.521 0.162 RESID 4 (L): H 8.247 8.247 8.162 0.085 RESID 5 (E): N 120.599 120.599 119.619 0.980 RESID 5 (E): HA 4.519 4.519 4.420 0.099 RESID 5 (E): C 176.076 176.076 175.815 0.261 RESID 5 (E): CA 54.997 54.997 56.183 -1.186 RESID 5 (E): CB 32.353 32.353 30.227 2.126 RESID 5 (E): H 8.093 8.093 8.346 -0.253 RESID 6 (C): N 120.079 120.079 120.352 -0.273 RESID 6 (C): HA 4.736 4.736 4.783 -0.047 RESID 6 (C): C 172.237 172.237 172.494 -0.257 RESID 6 (C): CA 53.218 53.218 54.903 -1.685 RESID 6 (C): CB 37.445 37.445 27.120 10.325 RESID 6 (C): H 8.750 8.750 8.336 0.414 RESID 7 (P): HA 4.349 4.349 4.347 0.002 RESID 7 (P): C 176.014 176.014 177.734 -1.720 RESID 7 (P): CA 62.472 62.472 62.847 -0.375 RESID 7 (P): CB 31.201 31.201 32.021 -0.820 RESID 8 (Q): N 120.940 120.940 120.551 0.389 RESID 8 (Q): HA 4.108 4.108 3.996 0.112 RESID 8 (Q): C 176.701 176.701 175.990 0.711 RESID 8 (Q): CA 58.086 58.086 58.553 -0.467 RESID 8 (Q): CB 28.843 28.843 28.524 0.319 RESID 8 (Q): H 8.443 8.443 8.665 -0.222 RESID 9 (D): N 116.982 116.982 117.922 -0.940 RESID 9 (D): HA 4.516 4.516 4.766 -0.250 RESID 9 (D): C 176.201 176.201 176.271 -0.070 RESID 9 (D): CA 56.613 56.613 54.597 2.016 RESID 9 (D): CB 39.412 39.412 40.951 -1.539 RESID 9 (D): H 9.023 9.023 8.378 0.645 RESID 10 (W): N 121.568 121.568 119.053 2.515 RESID 10 (W): HA 5.063 5.063 4.889 0.174 RESID 10 (W): C 175.997 175.997 177.001 -1.004 RESID 10 (W): CA 57.664 57.664 57.072 0.592 RESID 10 (W): CB 29.075 29.075 30.122 -1.047 RESID 10 (W): H 8.440 8.440 7.695 0.745 RESID 11 (L): N 123.195 123.195 124.170 -0.975 RESID 11 (L): HA 4.764 4.764 4.711 0.053 RESID 11 (L): C 176.837 176.837 176.602 0.235 RESID 11 (L): CA 54.607 54.607 53.881 0.726 RESID 11 (L): CB 44.386 44.386 41.807 2.579 RESID 11 (L): H 9.613 9.613 9.264 0.349 RESID 12 (S): N 116.705 116.705 121.111 -4.406 RESID 12 (S): HA 5.389 5.389 4.728 0.661 RESID 12 (S): C 174.164 174.164 173.869 0.295 RESID 12 (S): CA 57.066 57.066 57.504 -0.438 RESID 12 (S): CB 65.488 65.488 63.399 2.089 RESID 12 (S): H 8.733 8.733 8.759 -0.026 RESID 13 (H): N 123.615 123.615 126.920 -3.305 RESID 13 (H): HA 4.305 4.305 4.430 -0.125 RESID 13 (H): C 173.536 173.536 174.307 -0.771 RESID 13 (H): CA 57.277 57.277 55.536 1.741 RESID 13 (H): CB 31.952 31.952 31.717 0.235 RESID 13 (H): H 8.303 8.303 8.434 -0.131 RESID 14 (R): N 125.609 125.609 123.994 1.615 RESID 14 (R): HA 3.522 3.522 3.554 -0.032 RESID 14 (R): C 175.434 175.434 174.837 0.597 RESID 14 (R): CA 58.414 58.414 58.682 -0.268 RESID 14 (R): CB 27.782 27.782 28.836 -1.054 RESID 14 (R): H 8.858 8.858 8.747 0.111 RESID 15 (D): HA 4.763 4.763 4.756 0.007 RESID 15 (D): C 174.250 174.250 174.443 -0.193 RESID 15 (D): CA 54.485 54.485 53.469 1.016 RESID 15 (D): CB 40.448 40.448 41.902 -1.454 RESID 16 (K): N 118.266 118.266 117.965 0.301 RESID 16 (K): HA 5.016 5.016 5.015 0.001 RESID 16 (K): C 175.472 175.472 173.849 1.623 RESID 16 (K): CA 55.564 55.564 54.936 0.628 RESID 16 (K): CB 38.305 38.305 37.299 1.006 RESID 16 (K): H 8.289 8.289 8.012 0.277 RESID 17 (C): N 118.232 118.232 118.889 -0.657 RESID 17 (C): HA 5.934 5.934 5.158 0.776 RESID 17 (C): C 174.859 174.859 173.296 1.563 RESID 17 (C): CA 52.547 52.547 57.461 -4.914 RESID 17 (C): CB 43.197 43.197 29.314 13.883 RESID 17 (C): H 8.492 8.492 8.427 0.065 RESID 18 (F): N 121.121 121.121 124.748 -3.627 RESID 18 (F): HA 6.246 6.246 5.685 0.561 RESID 18 (F): C 174.238 174.238 174.774 -0.536 RESID 18 (F): CA 56.427 56.427 54.663 1.764 RESID 18 (F): CB 43.190 43.190 42.128 1.062 RESID 18 (F): H 10.029 10.029 9.224 0.805 RESID 19 (H): N 122.393 122.393 119.900 2.493 RESID 19 (H): HA 4.363 4.363 4.510 -0.147 RESID 19 (H): C 172.933 172.933 172.459 0.474 RESID 19 (H): CA 55.082 55.082 54.585 0.497 RESID 19 (H): CB 30.399 30.399 32.517 -2.118 RESID 19 (H): H 8.624 8.624 9.018 -0.394 RESID 20 (V): N 128.351 128.351 128.530 -0.179 RESID 20 (V): HA 4.191 4.191 3.841 0.350 RESID 20 (V): C 174.971 174.971 175.010 -0.039 RESID 20 (V): CA 61.049 61.049 61.826 -0.777 RESID 20 (V): CB 32.109 32.109 30.477 1.632 RESID 20 (V): H 7.880 7.880 8.205 -0.325 RESID 21 (S): N 123.985 123.985 124.787 -0.802 RESID 21 (S): HA 3.904 3.904 4.061 -0.157 RESID 21 (S): C 173.842 173.842 174.302 -0.460 RESID 21 (S): CA 59.417 59.417 58.098 1.319 RESID 21 (S): CB 62.993 62.993 62.514 0.479 RESID 21 (S): H 8.802 8.802 8.337 0.465 RESID 22 (Q): N 118.390 118.390 124.682 -6.292 RESID 22 (Q): HA 4.273 4.273 4.321 -0.048 RESID 22 (Q): C 175.650 175.650 174.739 0.911 RESID 22 (Q): CA 55.726 55.726 55.525 0.201 RESID 22 (Q): CB 30.042 30.042 28.634 1.408 RESID 22 (Q): H 8.866 8.866 8.549 0.317 RESID 23 (V): N 113.258 113.258 113.319 -0.061 RESID 23 (V): HA 4.314 4.314 4.395 -0.081 RESID 23 (V): C 172.691 172.691 175.184 -2.493 RESID 23 (V): CA 59.786 59.786 59.154 0.632 RESID 23 (V): CB 34.368 34.368 33.444 0.924 RESID 23 (V): H 6.897 6.897 7.174 -0.277 RESID 24 (S): N 115.205 115.205 119.128 -3.923 RESID 24 (S): HA 4.894 4.894 5.261 -0.367 RESID 24 (S): C 173.846 173.846 173.951 -0.105 RESID 24 (S): CA 56.040 56.040 58.318 -2.278 RESID 24 (S): CB 65.361 65.361 65.575 -0.214 RESID 24 (S): H 8.125 8.125 8.389 -0.264 RESID 25 (N): N 122.669 122.669 119.308 3.361 RESID 25 (N): HA 5.088 5.088 5.173 -0.085 RESID 25 (N): C 175.285 175.285 174.047 1.238 RESID 25 (N): CA 53.030 53.030 51.929 1.101 RESID 25 (N): CB 41.535 41.535 42.876 -1.341 RESID 25 (N): H 9.854 9.854 9.551 0.303 RESID 26 (T): N 113.569 113.569 112.222 1.347 RESID 26 (T): HA 5.520 5.520 5.470 0.050 RESID 26 (T): C 174.350 174.350 175.692 -1.342 RESID 26 (T): CA 61.930 61.930 60.761 1.169 RESID 26 (T): CB 70.719 70.719 69.985 0.734 RESID 26 (T): H 9.718 9.718 8.252 1.466 RESID 27 (W): N 121.857 121.857 123.599 -1.742 RESID 27 (W): HA 2.617 2.617 3.114 -0.497 RESID 27 (W): C 177.624 177.624 177.011 0.613 RESID 27 (W): CA 62.651 62.651 62.251 0.400 RESID 27 (W): CB 30.428 30.428 29.054 1.374 RESID 27 (W): H 7.836 7.836 8.217 -0.381 RESID 28 (E): N 114.949 114.949 116.488 -1.539 RESID 28 (E): HA 3.708 3.708 3.658 0.050 RESID 28 (E): C 178.928 178.928 178.880 0.048 RESID 28 (E): CA 59.589 59.589 59.265 0.324 RESID 28 (E): CB 29.480 29.480 28.069 1.411 RESID 28 (E): H 8.827 8.827 8.662 0.165 RESID 29 (E): N 118.462 118.462 120.266 -1.804 RESID 29 (E): HA 3.926 3.926 3.896 0.030 RESID 29 (E): C 179.587 179.587 178.711 0.876 RESID 29 (E): CA 58.569 58.569 58.525 0.044 RESID 29 (E): CB 28.133 28.133 28.884 -0.751 RESID 29 (E): H 7.259 7.259 7.852 -0.593 RESID 30 (G): N 112.186 112.186 107.614 4.572 RESID 30 (G): C 173.516 173.516 175.735 -2.219 RESID 30 (G): CA 45.742 45.742 45.934 -0.192 RESID 30 (G): H 7.871 7.871 7.808 0.063 RESID 31 (L): N 122.216 122.216 123.120 -0.904 RESID 31 (L): HA 3.345 3.345 3.766 -0.421 RESID 31 (L): C 179.828 179.828 178.284 1.544 RESID 31 (L): CA 58.955 58.955 57.579 1.376 RESID 31 (L): CB 41.475 41.475 41.069 0.405 RESID 31 (L): H 7.610 7.610 7.527 0.083 RESID 32 (V): N 118.301 118.301 118.692 -0.391 RESID 32 (V): HA 3.651 3.651 3.442 0.209 RESID 32 (V): C 179.041 179.041 178.032 1.009 RESID 32 (V): CA 65.867 65.867 66.532 -0.665 RESID 32 (V): CB 31.976 31.976 31.331 0.645 RESID 32 (V): H 7.571 7.571 7.639 -0.068 RESID 33 (D): N 123.085 123.085 120.826 2.259 RESID 33 (D): HA 4.377 4.377 4.408 -0.031 RESID 33 (D): C 179.766 179.766 178.682 1.084 RESID 33 (D): CA 58.137 58.137 58.192 -0.055 RESID 33 (D): CB 43.435 43.435 40.837 2.598 RESID 33 (D): H 7.924 7.924 8.186 -0.262 RESID 34 (C): N 115.181 115.181 117.897 -2.716 RESID 34 (C): HA 4.504 4.504 4.521 -0.017 RESID 34 (C): C 177.697 177.697 177.707 -0.010 RESID 34 (C): CA 56.070 56.070 61.368 -5.298 RESID 34 (C): CB 34.421 34.421 26.390 8.031 RESID 34 (C): H 8.486 8.486 8.083 0.403 RESID 35 (D): N 123.300 123.300 121.620 1.680 RESID 35 (D): HA 4.754 4.754 4.713 0.041 RESID 35 (D): C 180.457 180.457 179.281 1.176 RESID 35 (D): CA 58.270 58.270 57.850 0.420 RESID 35 (D): CB 42.143 42.143 40.404 1.739 RESID 35 (D): H 8.458 8.458 8.396 0.062 RESID 36 (G): N 107.140 107.140 107.732 -0.592 RESID 36 (G): C 175.345 175.345 175.378 -0.033 RESID 36 (G): CA 46.876 46.876 46.788 0.088 RESID 36 (G): H 8.281 8.281 8.170 0.111 RESID 37 (K): N 119.450 119.450 120.068 -0.618 RESID 37 (K): HA 4.546 4.546 4.504 0.042 RESID 37 (K): C 176.415 176.415 176.081 0.334 RESID 37 (K): CA 55.830 55.830 55.094 0.736 RESID 37 (K): CB 33.754 33.754 32.515 1.239 RESID 37 (K): H 7.587 7.587 7.733 -0.146 RESID 38 (G): N 109.781 109.781 107.390 2.391 RESID 38 (G): C 174.144 174.144 173.491 0.653 RESID 38 (G): CA 46.791 46.791 45.419 1.372 RESID 38 (G): H 8.205 8.205 8.107 0.098 RESID 39 (A): N 123.317 123.317 121.986 1.331 RESID 39 (A): HA 5.116 5.116 5.414 -0.298 RESID 39 (A): C 174.817 174.817 175.432 -0.615 RESID 39 (A): CA 50.174 50.174 50.907 -0.733 RESID 39 (A): CB 24.153 24.153 22.163 1.990 RESID 39 (A): H 8.107 8.107 7.710 0.397 RESID 40 (T): N 108.747 108.747 110.288 -1.541 RESID 40 (T): HA 5.080 5.080 4.780 0.300 RESID 40 (T): C 175.723 175.723 173.864 1.859 RESID 40 (T): CA 60.173 60.173 59.556 0.617 RESID 40 (T): CB 72.452 72.452 71.576 0.876 RESID 40 (T): H 8.566 8.566 8.969 -0.403 RESID 41 (L): N 123.750 123.750 123.296 0.454 RESID 41 (L): HA 5.054 5.054 4.631 0.423 RESID 41 (L): C 177.800 177.800 177.088 0.712 RESID 41 (L): CA 56.676 56.676 55.244 1.432 RESID 41 (L): CB 44.624 44.624 43.321 1.303 RESID 41 (L): H 7.791 7.791 8.652 -0.861 RESID 42 (M): N 116.452 116.452 127.254 -10.802 RESID 42 (M): HA 4.098 4.098 4.351 -0.253 RESID 42 (M): C 174.097 174.097 174.528 -0.431 RESID 42 (M): CA 57.887 57.887 55.932 1.955 RESID 42 (M): CB 34.299 34.299 32.068 2.232 RESID 42 (M): H 7.983 7.983 9.081 -1.098 RESID 43 (L): N 128.106 128.106 129.157 -1.051 RESID 43 (L): HA 4.517 4.517 4.164 0.353 RESID 43 (L): C 174.928 174.928 174.791 0.137 RESID 43 (L): CA 53.533 53.533 52.395 1.138 RESID 43 (L): CB 42.828 42.828 40.999 1.829 RESID 43 (L): H 8.078 8.078 8.740 -0.662 RESID 44 (I): N 118.686 118.686 123.282 -4.596 RESID 44 (I): HA 4.202 4.202 3.836 0.366 RESID 44 (I): C 175.736 175.736 176.133 -0.397 RESID 44 (I): CA 61.051 61.051 62.553 -1.502 RESID 44 (I): CB 38.168 38.168 37.688 0.480 RESID 44 (I): H 5.273 5.273 7.882 -2.609 RESID 45 (Q): N 127.754 127.754 126.688 1.066 RESID 45 (Q): HA 4.179 4.179 4.205 -0.026 RESID 45 (Q): C 175.402 175.402 175.619 -0.217 RESID 45 (Q): CA 57.103 57.103 57.083 0.020 RESID 45 (Q): CB 30.833 30.833 30.541 0.292 RESID 45 (Q): H 9.722 9.722 8.581 1.141 RESID 46 (D): N 114.490 114.490 115.958 -1.468 RESID 46 (D): HA 4.644 4.644 4.747 -0.103 RESID 46 (D): C 175.286 175.286 175.372 -0.086 RESID 46 (D): CA 53.256 53.256 53.005 0.251 RESID 46 (D): CB 42.752 42.752 42.441 0.311 RESID 46 (D): H 7.545 7.545 7.653 -0.108 RESID 47 (Q): N 118.745 118.745 119.921 -1.176 RESID 47 (Q): HA 4.003 4.003 4.221 -0.218 RESID 47 (Q): C 177.858 177.858 177.793 0.065 RESID 47 (Q): CA 58.995 58.995 59.174 -0.179 RESID 47 (Q): CB 28.468 28.468 29.264 -0.796 RESID 47 (Q): H 8.954 8.954 8.797 0.157 RESID 48 (E): N 121.721 121.721 119.826 1.895 RESID 48 (E): HA 4.082 4.082 4.068 0.014 RESID 48 (E): C 179.073 179.073 178.867 0.206 RESID 48 (E): CA 59.950 59.950 59.419 0.532 RESID 48 (E): CB 28.747 28.747 29.338 -0.591 RESID 48 (E): H 8.532 8.532 8.673 -0.141 RESID 49 (E): N 120.709 120.709 119.843 0.866 RESID 49 (E): HA 3.776 3.776 4.223 -0.447 RESID 49 (E): C 177.707 177.707 178.732 -1.025 RESID 49 (E): CA 59.829 59.829 59.829 -0.000 RESID 49 (E): CB 30.627 30.627 29.445 1.182 RESID 49 (E): H 8.336 8.336 8.108 0.228 RESID 50 (L): N 118.070 118.070 118.674 -0.604 RESID 50 (L): HA 3.937 3.937 3.957 -0.020 RESID 50 (L): C 177.342 177.342 178.853 -1.511 RESID 50 (L): CA 58.275 58.275 57.844 0.431 RESID 50 (L): CB 41.705 41.705 41.462 0.243 RESID 50 (L): H 7.175 7.175 7.473 -0.298 RESID 51 (R): N 117.898 117.898 119.290 -1.392 RESID 51 (R): HA 3.807 3.807 4.027 -0.220 RESID 51 (R): C 177.876 177.876 178.680 -0.804 RESID 51 (R): CA 59.373 59.373 58.327 1.046 RESID 51 (R): CB 29.928 29.928 29.416 0.512 RESID 51 (R): H 8.135 8.135 8.121 0.014 RESID 52 (F): N 118.865 118.865 121.599 -2.734 RESID 52 (F): HA 4.128 4.128 4.216 -0.088 RESID 52 (F): C 178.379 178.379 177.438 0.941 RESID 52 (F): CA 61.280 61.280 61.173 0.107 RESID 52 (F): CB 38.514 38.514 38.971 -0.457 RESID 52 (F): H 8.003 8.003 8.210 -0.207 RESID 53 (L): N 122.451 122.451 122.138 0.313 RESID 53 (L): HA 3.404 3.404 3.873 -0.469 RESID 53 (L): C 178.870 178.870 179.052 -0.182 RESID 53 (L): CA 57.296 57.296 57.794 -0.498 RESID 53 (L): CB 41.331 41.331 40.754 0.577 RESID 53 (L): H 7.824 7.824 8.260 -0.436 RESID 54 (L): N 117.828 117.828 119.048 -1.220 RESID 54 (L): HA 3.787 3.787 3.738 0.049 RESID 54 (L): C 179.783 179.783 179.468 0.315 RESID 54 (L): CA 57.933 57.933 58.165 -0.232 RESID 54 (L): CB 40.931 40.931 41.054 -0.123 RESID 54 (L): H 8.361 8.361 8.552 -0.191 RESID 55 (D): N 116.846 116.846 117.795 -0.949 RESID 55 (D): HA 4.377 4.377 4.248 0.129 RESID 55 (D): C 177.824 177.824 178.003 -0.179 RESID 55 (D): CA 56.232 56.232 57.356 -1.125 RESID 55 (D): CB 40.833 40.833 40.718 0.115 RESID 55 (D): H 7.933 7.933 7.669 0.264 RESID 56 (S): N 114.399 114.399 114.954 -0.555 RESID 56 (S): HA 4.122 4.122 4.103 0.019 RESID 56 (S): C 174.277 174.277 176.186 -1.909 RESID 56 (S): CA 60.677 60.677 60.472 0.205 RESID 56 (S): CB 63.675 63.675 63.513 0.162 RESID 56 (S): H 7.441 7.441 7.443 -0.002 RESID 57 (I): N 121.159 121.159 122.008 -0.849 RESID 57 (I): HA 3.797 3.797 3.569 0.228 RESID 57 (I): C 175.873 175.873 177.228 -1.355 RESID 57 (I): CA 61.811 61.811 62.691 -0.880 RESID 57 (I): CB 38.566 38.566 37.355 1.211 RESID 57 (I): H 7.378 7.378 8.343 -0.965 RESID 58 (K): N 124.292 124.292 117.504 6.788 RESID 58 (K): HA 4.164 4.164 3.729 0.435 RESID 58 (K): C 177.266 177.266 176.725 0.541 RESID 58 (K): CA 57.324 57.324 58.853 -1.530 RESID 58 (K): CB 32.290 32.290 30.259 2.031 RESID 58 (K): H 8.218 8.218 7.585 0.633 RESID 59 (E): N 119.807 119.807 118.901 0.906 RESID 59 (E): HA 4.351 4.351 4.048 0.303 RESID 59 (E): C 176.023 176.023 178.229 -2.206 RESID 59 (E): CA 55.914 55.914 58.188 -2.273 RESID 59 (E): CB 28.831 28.831 30.174 -1.343 RESID 59 (E): H 7.761 7.761 8.243 -0.482 RESID 60 (K): N 120.606 120.606 114.809 5.797 RESID 60 (K): HA 4.157 4.157 3.954 0.203 RESID 60 (K): C 176.229 176.229 175.966 0.263 RESID 60 (K): CA 57.008 57.008 58.259 -1.251 RESID 60 (K): CB 32.431 32.431 30.959 1.472 RESID 60 (K): H 8.051 8.051 8.596 -0.545 RESID 61 (Y): N 115.876 115.876 118.401 -2.525 RESID 61 (Y): HA 4.594 4.594 4.566 0.028 RESID 61 (Y): C 175.714 175.714 175.806 -0.092 RESID 61 (Y): CA 57.110 57.110 57.535 -0.425 RESID 61 (Y): CB 37.499 37.499 37.025 0.474 RESID 61 (Y): H 7.756 7.756 7.470 0.286 RESID 62 (N): N 118.634 118.634 117.096 1.538 RESID 62 (N): HA 4.730 4.730 4.672 0.058 RESID 62 (N): C 173.016 173.016 173.370 -0.354 RESID 62 (N): CA 52.654 52.654 51.676 0.978 RESID 62 (N): CB 41.378 41.378 40.941 0.437 RESID 62 (N): H 7.477 7.477 7.621 -0.144 RESID 63 (S): N 115.211 115.211 114.541 0.670 RESID 63 (S): HA 5.256 5.256 5.301 -0.045 RESID 63 (S): C 172.817 172.817 172.553 0.264 RESID 63 (S): CA 57.506 57.506 57.466 0.040 RESID 63 (S): CB 63.821 63.821 65.695 -1.874 RESID 63 (S): H 8.107 8.107 7.784 0.323 RESID 64 (F): N 118.959 118.959 121.855 -2.896 RESID 64 (F): HA 4.588 4.588 5.028 -0.440 RESID 64 (F): C 175.495 175.495 175.430 0.065 RESID 64 (F): CA 55.442 55.442 56.137 -0.695 RESID 64 (F): CB 42.226 42.226 41.435 0.791 RESID 64 (F): H 8.735 8.735 8.673 0.062 RESID 65 (W): N 124.651 124.651 125.092 -0.441 RESID 65 (W): HA 5.743 5.743 4.997 0.746 RESID 65 (W): C 175.951 175.951 176.656 -0.705 RESID 65 (W): CA 58.078 58.078 58.281 -0.203 RESID 65 (W): CB 32.676 32.676 30.096 2.580 RESID 65 (W): H 10.282 10.282 9.161 1.121 RESID 66 (I): N 109.430 109.430 116.241 -6.811 RESID 66 (I): HA 5.274 5.274 5.110 0.164 RESID 66 (I): C 177.380 177.380 177.259 0.121 RESID 66 (I): CA 59.598 59.598 58.143 1.455 RESID 66 (I): CB 41.764 41.764 40.821 0.944 RESID 66 (I): H 8.443 8.443 8.783 -0.340 RESID 67 (G): N 111.319 111.319 110.152 1.167 RESID 67 (G): C 172.897 172.897 173.401 -0.504 RESID 67 (G): CA 49.995 49.995 45.889 4.106 RESID 67 (G): H 10.395 10.395 9.356 1.039 RESID 68 (L): N 127.499 127.499 122.402 5.097 RESID 68 (L): HA 4.884 4.884 4.535 0.349 RESID 68 (L): C 173.367 173.367 175.509 -2.142 RESID 68 (L): CA 54.637 54.637 53.894 0.743 RESID 68 (L): CB 46.081 46.081 42.836 3.245 RESID 68 (L): H 8.446 8.446 8.284 0.162 RESID 69 (R): N 124.432 124.432 122.594 1.838 RESID 69 (R): HA 4.910 4.910 4.729 0.181 RESID 69 (R): C 173.026 173.026 174.416 -1.390 RESID 69 (R): CA 55.478 55.478 53.689 1.789 RESID 69 (R): CB 34.344 34.344 32.806 1.538 RESID 69 (R): H 8.479 8.479 8.844 -0.365 RESID 70 (Y): N 128.687 128.687 128.422 0.265 RESID 70 (Y): HA 3.876 3.876 3.757 0.119 RESID 70 (Y): C 175.118 175.118 173.843 1.275 RESID 70 (Y): CA 57.747 57.747 55.995 1.752 RESID 70 (Y): CB 38.231 38.231 37.799 0.432 RESID 70 (Y): H 7.936 7.936 8.359 -0.423 RESID 71 (T): N 120.097 120.097 122.873 -2.776 RESID 71 (T): HA 4.477 4.477 4.321 0.156 RESID 71 (T): C 172.547 172.547 173.038 -0.491 RESID 71 (T): CA 60.631 60.631 60.869 -0.238 RESID 71 (T): CB 71.324 71.324 69.294 2.030 RESID 71 (T): H 7.701 7.701 7.597 0.104 RESID 72 (L): N 125.241 125.241 126.024 -0.783 RESID 72 (L): HA 4.266 4.266 4.682 -0.416 RESID 72 (L): C 175.916 175.916 175.071 0.845 RESID 72 (L): CA 52.874 52.874 51.747 1.127 RESID 72 (L): CB 41.820 41.820 43.168 -1.348 RESID 72 (L): H 8.487 8.487 8.311 0.176 RESID 73 (P): HA 4.409 4.409 4.662 -0.253 RESID 73 (P): C 176.278 176.278 175.381 0.897 RESID 73 (P): CA 63.549 63.549 62.514 1.035 RESID 73 (P): CB 34.136 34.136 32.829 1.307 RESID 74 (D): N 123.018 123.018 120.888 2.130 RESID 74 (D): HA 4.157 4.157 4.485 -0.328 RESID 74 (D): C 175.592 175.592 175.633 -0.041 RESID 74 (D): CA 56.528 56.528 54.347 2.181 RESID 74 (D): CB 39.688 39.688 41.558 -1.870 RESID 74 (D): H 8.716 8.716 8.233 0.483 RESID 75 (M): N 113.361 113.361 115.591 -2.230 RESID 75 (M): HA 3.319 3.319 4.057 -0.738 RESID 75 (M): C 174.354 174.354 173.706 0.648 RESID 75 (M): CA 56.042 56.042 56.474 -0.432 RESID 75 (M): CB 29.181 29.181 30.047 -0.866 RESID 75 (M): H 8.421 8.421 7.735 0.686 RESID 76 (N): N 112.997 112.997 113.824 -0.827 RESID 76 (N): HA 4.808 4.808 5.191 -0.383 RESID 76 (N): C 173.984 173.984 173.787 0.197 RESID 76 (N): CA 51.283 51.283 52.157 -0.874 RESID 76 (N): CB 41.823 41.823 42.897 -1.074 RESID 76 (N): H 6.883 6.883 7.491 -0.608 RESID 77 (W): N 122.857 122.857 122.259 0.598 RESID 77 (W): HA 4.534 4.534 4.861 -0.327 RESID 77 (W): C 175.329 175.329 175.779 -0.450 RESID 77 (W): CA 57.615 57.615 57.307 0.308 RESID 77 (W): CB 30.117 30.117 29.327 0.790 RESID 77 (W): H 8.766 8.766 9.135 -0.369 RESID 78 (K): N 121.731 121.731 121.935 -0.204 RESID 78 (K): HA 4.969 4.969 5.045 -0.076 RESID 78 (K): C 177.225 177.225 175.761 1.464 RESID 78 (K): CA 55.149 55.149 55.074 0.075 RESID 78 (K): CB 36.697 36.697 35.792 0.905 RESID 78 (K): H 8.584 8.584 8.233 0.351 RESID 79 (W): N 124.809 124.809 120.813 3.996 RESID 79 (W): HA 5.677 5.677 5.888 -0.211 RESID 79 (W): C 180.969 180.969 179.315 1.654 RESID 79 (W): CA 56.692 56.692 56.065 0.628 RESID 79 (W): CB 31.944 31.944 30.873 1.071 RESID 79 (W): H 9.045 9.045 9.124 -0.079 RESID 80 (I): N 114.947 114.947 120.208 -5.261 RESID 80 (I): HA 4.355 4.355 3.767 0.588 RESID 80 (I): C 175.690 175.690 176.268 -0.578 RESID 80 (I): CA 63.782 63.782 64.577 -0.795 RESID 80 (I): CB 38.284 38.284 37.582 0.702 RESID 80 (I): H 8.493 8.493 8.565 -0.072 RESID 81 (N): N 116.185 116.185 117.694 -1.509 RESID 81 (N): HA 4.892 4.892 4.702 0.190 RESID 81 (N): C 176.344 176.344 176.177 0.167 RESID 81 (N): CA 52.787 52.787 52.692 0.095 RESID 81 (N): CB 37.778 37.778 38.224 -0.446 RESID 81 (N): H 7.370 7.370 8.075 -0.705 RESID 82 (G): N 108.864 108.864 108.324 0.540 RESID 82 (G): C 174.321 174.321 173.988 0.333 RESID 82 (G): CA 45.306 45.306 45.008 0.298 RESID 82 (G): H 8.621 8.621 8.344 0.277 RESID 83 (S): N 116.447 116.447 117.380 -0.933 RESID 83 (S): HA 4.688 4.688 5.289 -0.601 RESID 83 (S): C 174.042 174.042 174.342 -0.300 RESID 83 (S): CA 58.822 58.822 59.099 -0.277 RESID 83 (S): CB 64.512 64.512 64.509 0.003 RESID 83 (S): H 7.894 7.894 8.188 -0.294 RESID 84 (T): N 117.358 117.358 118.794 -1.436 RESID 84 (T): HA 4.628 4.628 4.999 -0.371 RESID 84 (T): C 174.906 174.906 174.322 0.584 RESID 84 (T): CA 62.727 62.727 62.092 0.635 RESID 84 (T): CB 70.047 70.047 71.414 -1.367 RESID 84 (T): H 8.710 8.710 8.303 0.407 RESID 85 (L): N 125.457 125.457 127.443 -1.986 RESID 85 (L): HA 4.419 4.419 4.936 -0.517 RESID 85 (L): C 175.973 175.973 176.200 -0.227 RESID 85 (L): CA 56.168 56.168 55.253 0.915 RESID 85 (L): CB 43.460 43.460 43.623 -0.164 RESID 85 (L): H 8.244 8.244 8.465 -0.221 RESID 86 (N): N 126.729 126.729 124.112 2.617 RESID 86 (N): HA 5.062 5.062 4.844 0.218 RESID 86 (N): C 176.112 176.112 175.657 0.455 RESID 86 (N): CA 52.243 52.243 52.756 -0.513 RESID 86 (N): CB 38.631 38.631 38.397 0.234 RESID 86 (N): H 9.042 9.042 8.866 0.176 RESID 87 (S): N 120.386 120.386 120.571 -0.185 RESID 87 (S): HA 4.606 4.606 4.136 0.470 RESID 87 (S): C 174.673 174.673 174.703 -0.030 RESID 87 (S): CA 59.908 59.908 60.765 -0.857 RESID 87 (S): CB 63.602 63.602 63.235 0.367 RESID 87 (S): H 8.724 8.724 8.602 0.122 RESID 88 (D): N 120.189 120.189 119.134 1.055 RESID 88 (D): HA 4.577 4.577 4.576 0.001 RESID 88 (D): C 177.211 177.211 177.317 -0.106 RESID 88 (D): CA 55.987 55.987 55.841 0.146 RESID 88 (D): CB 40.640 40.640 40.574 0.066 RESID 88 (D): H 8.464 8.464 8.344 0.120 RESID 89 (V): N 118.259 118.259 115.985 2.274 RESID 89 (V): HA 3.987 3.987 3.912 0.075 RESID 89 (V): C 175.071 175.071 175.311 -0.240 RESID 89 (V): CA 64.434 64.434 64.447 -0.013 RESID 89 (V): CB 32.963 32.963 32.464 0.499 RESID 89 (V): H 7.783 7.783 7.489 0.294 RESID 90 (L): N 118.198 118.198 114.896 3.302 RESID 90 (L): HA 4.480 4.480 4.592 -0.112 RESID 90 (L): C 173.881 173.881 174.947 -1.066 RESID 90 (L): CA 54.366 54.366 52.697 1.669 RESID 90 (L): CB 44.266 44.266 45.721 -1.455 RESID 90 (L): H 7.537 7.537 7.387 0.150 RESID 91 (K): N 122.032 122.032 121.179 0.853 RESID 91 (K): HA 4.433 4.433 4.179 0.254 RESID 91 (K): C 175.565 175.565 175.070 0.495 RESID 91 (K): CA 55.175 55.175 57.069 -1.894 RESID 91 (K): CB 33.177 33.177 30.903 2.274 RESID 91 (K): H 8.121 8.121 8.384 -0.263 RESID 92 (I): N 123.168 123.168 125.038 -1.870 RESID 92 (I): HA 4.267 4.267 4.301 -0.034 RESID 92 (I): C 176.136 176.136 174.895 1.241 RESID 92 (I): CA 60.198 60.198 59.758 0.440 RESID 92 (I): CB 39.028 39.028 39.762 -0.734 RESID 92 (I): H 8.086 8.086 7.793 0.293 RESID 93 (T): N 119.647 119.647 120.772 -1.125 RESID 93 (T): HA 4.487 4.487 4.223 0.264 RESID 93 (T): C 173.748 173.748 175.507 -1.759 RESID 93 (T): CA 61.605 61.605 62.922 -1.317 RESID 93 (T): CB 70.404 70.404 69.805 0.599 RESID 93 (T): H 8.238 8.238 8.225 0.013 RESID 94 (G): N 111.397 111.397 112.029 -0.632 RESID 94 (G): C 172.757 172.757 173.374 -0.617 RESID 94 (G): CA 44.714 44.714 45.154 -0.440 RESID 94 (G): H 8.133 8.133 8.361 -0.228 RESID 95 (D): N 119.905 119.905 117.796 2.109 RESID 95 (D): HA 4.743 4.743 4.587 0.156 RESID 95 (D): C 175.600 175.600 175.250 0.350 RESID 95 (D): CA 54.183 54.183 52.906 1.277 RESID 95 (D): CB 41.877 41.877 42.513 -0.636 RESID 95 (D): H 8.285 8.285 7.110 1.175 RESID 96 (T): N 115.409 115.409 118.233 -2.824 RESID 96 (T): HA 4.136 4.136 4.447 -0.311 RESID 96 (T): C 173.508 173.508 174.291 -0.783 RESID 96 (T): CA 61.369 61.369 61.208 0.161 RESID 96 (T): CB 69.775 69.775 69.791 -0.016 RESID 96 (T): H 7.936 7.936 8.233 -0.297 RESID 97 (E): N 123.162 123.162 118.896 4.266 RESID 97 (E): HA 4.224 4.224 3.976 0.248 RESID 97 (E): C 175.455 175.455 175.228 0.227 RESID 97 (E): CA 56.162 56.162 57.990 -1.828 RESID 97 (E): CB 30.688 30.688 27.387 3.301 RESID 97 (E): H 8.186 8.186 8.945 -0.759 RESID 98 (N): N 117.342 117.342 116.273 1.069 RESID 98 (N): HA 4.521 4.521 4.863 -0.342 RESID 98 (N): C 174.251 174.251 173.968 0.283 RESID 98 (N): CA 53.449 53.449 51.513 1.936 RESID 98 (N): CB 40.229 40.229 40.920 -0.691 RESID 98 (N): H 7.997 7.997 8.106 -0.109 RESID 99 (D): N 120.235 120.235 119.388 0.847 RESID 99 (D): HA 4.593 4.593 4.762 -0.169 RESID 99 (D): C 176.261 176.261 175.643 0.618 RESID 99 (D): CA 55.138 55.138 52.859 2.279 RESID 99 (D): CB 40.395 40.395 41.092 -0.697 RESID 99 (D): H 8.365 8.365 8.456 -0.091 RESID 100 (S): N 116.248 116.248 115.530 0.718 RESID 100 (S): HA 4.990 4.990 4.487 0.503 RESID 100 (S): C 172.411 172.411 173.861 -1.450 RESID 100 (S): CA 59.212 59.212 58.173 1.039 RESID 100 (S): CB 66.127 66.127 64.458 1.669 RESID 100 (S): H 7.862 7.862 7.586 0.276 RESID 101 (C): N 121.559 121.559 119.372 2.187 RESID 101 (C): HA 5.056 5.056 5.491 -0.435 RESID 101 (C): C 172.356 172.356 173.961 -1.605 RESID 101 (C): CA 59.446 59.446 54.660 4.786 RESID 101 (C): CB 45.631 45.631 29.780 15.851 RESID 101 (C): H 9.231 9.231 8.700 0.531 RESID 102 (A): N 124.390 124.390 123.247 1.143 RESID 102 (A): HA 5.380 5.380 5.569 -0.189 RESID 102 (A): C 175.442 175.442 175.735 -0.293 RESID 102 (A): CA 51.627 51.627 50.205 1.422 RESID 102 (A): CB 21.971 21.971 21.708 0.263 RESID 102 (A): H 8.393 8.393 8.529 -0.136 RESID 103 (A): N 120.824 120.824 122.358 -1.534 RESID 103 (A): HA 5.491 5.491 5.492 -0.001 RESID 103 (A): C 176.664 176.664 175.522 1.142 RESID 103 (A): CA 50.383 50.383 50.071 0.312 RESID 103 (A): CB 23.012 23.012 22.672 0.340 RESID 103 (A): H 8.859 8.859 9.235 -0.376 RESID 104 (I): N 119.488 119.488 120.718 -1.230 RESID 104 (I): HA 4.618 4.618 4.466 0.152 RESID 104 (I): C 175.968 175.968 175.750 0.218 RESID 104 (I): CA 61.121 61.121 60.862 0.259 RESID 104 (I): CB 40.293 40.293 37.272 3.021 RESID 104 (I): H 9.301 9.301 8.799 0.502 RESID 105 (S): N 121.988 121.988 121.706 0.282 RESID 105 (S): HA 4.793 4.793 5.259 -0.466 RESID 105 (S): C 175.288 175.288 173.818 1.470 RESID 105 (S): CA 56.729 56.729 56.504 0.225 RESID 105 (S): CB 64.136 64.136 63.945 0.191 RESID 105 (S): H 8.747 8.747 8.306 0.441 RESID 106 (G): N 117.934 117.934 109.907 8.027 RESID 106 (G): C 173.274 173.274 172.647 0.627 RESID 106 (G): CA 47.861 47.861 45.426 2.435 RESID 106 (G): H 9.283 9.283 7.466 1.817 RESID 107 (D): N 122.936 122.936 122.002 0.934 RESID 107 (D): HA 4.633 4.633 4.682 -0.049 RESID 107 (D): C 174.997 174.997 175.695 -0.698 RESID 107 (D): CA 53.502 53.502 55.121 -1.619 RESID 107 (D): CB 40.928 40.928 40.965 -0.037 RESID 107 (D): H 8.420 8.420 8.579 -0.159 RESID 108 (K): N 116.770 116.770 117.515 -0.745 RESID 108 (K): HA 4.724 4.724 4.594 0.130 RESID 108 (K): C 173.949 173.949 174.679 -0.730 RESID 108 (K): CA 54.743 54.743 54.367 0.376 RESID 108 (K): CB 35.423 35.423 35.938 -0.515 RESID 108 (K): H 7.764 7.764 7.396 0.368 RESID 109 (V): N 120.190 120.190 120.003 0.187 RESID 109 (V): HA 4.731 4.731 4.692 0.039 RESID 109 (V): C 175.297 175.297 176.198 -0.901 RESID 109 (V): CA 62.009 62.009 61.189 0.820 RESID 109 (V): CB 31.996 31.996 32.628 -0.632 RESID 109 (V): H 8.315 8.315 8.477 -0.162 RESID 110 (T): N 121.358 121.358 115.035 6.323 RESID 110 (T): HA 4.765 4.765 4.665 0.100 RESID 110 (T): C 172.026 172.026 173.247 -1.221 RESID 110 (T): CA 59.150 59.150 59.665 -0.515 RESID 110 (T): CB 71.063 71.063 71.861 -0.798 RESID 110 (T): H 9.253 9.253 8.918 0.335 RESID 111 (F): N 116.390 116.390 119.438 -3.048 RESID 111 (F): HA 5.603 5.603 5.663 -0.060 RESID 111 (F): C 174.645 174.645 174.149 0.496 RESID 111 (F): CA 55.962 55.962 55.429 0.533 RESID 111 (F): CB 41.976 41.976 41.370 0.606 RESID 111 (F): H 7.934 7.934 7.853 0.081 RESID 112 (E): N 119.577 119.577 122.259 -2.682 RESID 112 (E): HA 4.920 4.920 4.897 0.023 RESID 112 (E): C 175.303 175.303 175.131 0.172 RESID 112 (E): CA 54.687 54.687 53.890 0.797 RESID 112 (E): CB 34.154 34.154 33.472 0.682 RESID 112 (E): H 9.266 9.266 9.465 -0.199 RESID 113 (S): N 114.911 114.911 116.408 -1.497 RESID 113 (S): HA 4.706 4.706 4.660 0.046 RESID 113 (S): C 178.063 178.063 175.807 2.256 RESID 113 (S): CA 59.218 59.218 58.789 0.429 RESID 113 (S): CB 63.646 63.646 63.859 -0.213 RESID 113 (S): H 8.880 8.880 8.693 0.187 RESID 114 (C): N 125.039 125.039 122.007 3.032 RESID 114 (C): HA 4.271 4.271 3.782 0.489 RESID 114 (C): C 174.382 174.382 175.843 -1.461 RESID 114 (C): CA 59.652 59.652 60.813 -1.161 RESID 114 (C): CB 45.624 45.624 26.601 19.023 RESID 114 (C): H 9.143 9.143 9.093 0.050 RESID 115 (N): N 116.644 116.644 115.161 1.483 RESID 115 (N): HA 5.076 5.076 4.673 0.403 RESID 115 (N): C 175.268 175.268 175.003 0.265 RESID 115 (N): CA 53.105 53.105 53.323 -0.218 RESID 115 (N): CB 38.085 38.085 38.151 -0.066 RESID 115 (N): H 8.251 8.251 8.382 -0.131 RESID 116 (S): N 117.296 117.296 116.771 0.525 RESID 116 (S): HA 4.509 4.509 4.583 -0.074 RESID 116 (S): C 170.342 170.342 174.042 -3.700 RESID 116 (S): CA 59.592 59.592 58.034 1.558 RESID 116 (S): CB 63.948 63.948 64.967 -1.019 RESID 116 (S): H 7.988 7.988 8.074 -0.086 RESID 117 (D): N 119.393 119.393 123.974 -4.581 RESID 117 (D): HA 4.833 4.833 5.047 -0.214 RESID 117 (D): C 174.981 174.981 175.643 -0.662 RESID 117 (D): CA 53.331 53.331 54.132 -0.801 RESID 117 (D): CB 41.632 41.632 41.181 0.451 RESID 117 (D): H 8.027 8.027 8.692 -0.665 RESID 118 (N): N 121.127 121.127 123.989 -2.862 RESID 118 (N): HA 4.940 4.940 4.922 0.018 RESID 118 (N): C 176.169 176.169 174.285 1.884 RESID 118 (N): CA 52.074 52.074 52.093 -0.018 RESID 118 (N): CB 41.232 41.232 42.216 -0.984 RESID 118 (N): H 8.634 8.634 9.116 -0.482 RESID 119 (R): N 118.108 118.108 118.605 -0.497 RESID 119 (R): HA 4.491 4.491 5.691 -1.200 RESID 119 (R): C 174.125 174.125 176.168 -2.043 RESID 119 (R): CA 56.668 56.668 55.275 1.393 RESID 119 (R): CB 32.343 32.343 32.370 -0.027 RESID 119 (R): H 6.943 6.943 8.862 -1.919 RESID 120 (W): N 113.700 113.700 115.584 -1.884 RESID 120 (W): HA 5.725 5.725 5.500 0.225 RESID 120 (W): C 173.109 173.109 173.757 -0.648 RESID 120 (W): CA 57.648 57.648 56.702 0.946 RESID 120 (W): CB 33.071 33.071 32.229 0.842 RESID 120 (W): H 8.511 8.511 8.138 0.373 RESID 121 (I): N 117.255 117.255 119.659 -2.404 RESID 121 (I): HA 5.338 5.338 4.820 0.518 RESID 121 (I): C 176.617 176.617 175.131 1.486 RESID 121 (I): CA 59.430 59.430 59.517 -0.087 RESID 121 (I): CB 41.408 41.408 40.856 0.552 RESID 121 (I): H 7.551 7.551 8.570 -1.019 RESID 122 (C): N 122.116 122.116 126.607 -4.491 RESID 122 (C): HA 6.004 6.004 5.443 0.561 RESID 122 (C): C 174.897 174.897 173.939 0.958 RESID 122 (C): CA 51.576 51.576 57.460 -5.884 RESID 122 (C): CB 39.418 39.418 28.728 10.690 RESID 122 (C): H 9.449 9.449 9.175 0.274 RESID 123 (Q): N 118.635 118.635 121.082 -2.447 RESID 123 (Q): HA 6.227 6.227 6.025 0.202 RESID 123 (Q): C 174.014 174.014 174.393 -0.379 RESID 123 (Q): CA 53.829 53.829 54.041 -0.213 RESID 123 (Q): CB 34.972 34.972 33.286 1.686 RESID 123 (Q): H 10.073 10.073 9.620 0.453 RESID 124 (K): N 121.677 121.677 122.382 -0.705 RESID 124 (K): HA 4.839 4.839 4.780 0.059 RESID 124 (K): C 174.809 174.809 175.482 -0.673 RESID 124 (K): CA 55.403 55.403 54.598 0.805 RESID 124 (K): CB 37.577 37.577 35.453 2.124 RESID 124 (K): H 9.115 9.115 9.194 -0.079 RESID 125 (E): N 122.487 122.487 127.678 -5.191 RESID 125 (E): HA 4.575 4.575 4.263 0.312 RESID 125 (E): C 176.057 176.057 175.478 0.579 RESID 125 (E): CA 56.021 56.021 57.430 -1.409 RESID 125 (E): CB 31.152 31.152 29.639 1.513 RESID 125 (E): H 8.695 8.695 9.018 -0.323 RESID 126 (L): N 123.898 123.898 128.650 -4.752 RESID 126 (L): HA 4.139 4.139 4.329 -0.190 RESID 126 (L): C 176.479 176.479 176.763 -0.284 RESID 126 (L): CA 55.583 55.583 55.303 0.280 RESID 126 (L): CB 42.625 42.625 43.072 -0.447 RESID 126 (L): H 8.332 8.332 8.547 -0.215 RESID 127 (Y): N 118.052 118.052 113.528 4.524 RESID 127 (Y): HA 4.529 4.529 4.559 -0.030 RESID 127 (Y): C 175.072 175.072 173.819 1.253 RESID 127 (Y): CA 57.486 57.486 57.071 0.415 RESID 127 (Y): CB 38.869 38.869 42.442 -3.573 RESID 127 (Y): H 8.028 8.028 7.843 0.185 RESID 128 (H): N 120.723 120.723 114.805 5.918 RESID 128 (H): HA 4.584 4.584 4.868 -0.284 RESID 128 (H): C 174.487 174.487 173.758 0.729 RESID 128 (H): CA 55.688 55.688 55.045 0.643 RESID 128 (H): CB 30.515 30.515 32.288 -1.774 RESID 128 (H): H 8.014 8.014 8.385 -0.371 RESID 129 (E): N 122.855 122.855 119.266 3.589 RESID 129 (E): HA 4.284 4.284 4.741 -0.457 RESID 129 (E): C 176.492 176.492 175.103 1.389 RESID 129 (E): CA 56.817 56.817 54.093 2.724 RESID 129 (E): CB 30.472 30.472 32.574 -2.102 RESID 129 (E): H 8.424 8.424 8.743 -0.319 RESID 130 (T): N 116.228 116.228 115.982 0.246 RESID 130 (T): HA 4.339 4.339 4.772 -0.433 RESID 130 (T): C 174.589 174.589 173.169 1.420 RESID 130 (T): CA 62.205 62.205 62.522 -0.317 RESID 130 (T): CB 69.939 69.939 69.129 0.810 RESID 130 (T): H 8.311 8.311 8.422 -0.111 RESID 131 (L): N 124.856 124.856 127.442 -2.586 RESID 131 (L): HA 4.410 4.410 4.885 -0.475 RESID 131 (L): C 177.438 177.438 174.857 2.581 RESID 131 (L): CA 55.362 55.362 53.979 1.383 RESID 131 (L): CB 42.356 42.356 45.764 -3.408 RESID 131 (L): H 8.294 8.294 7.983 0.311 RESID 132 (S): N 116.127 116.127 117.670 -1.543 RESID 132 (S): HA 4.397 4.397 4.873 -0.476 RESID 132 (S): C 174.250 174.250 173.329 0.921 RESID 132 (S): CA 58.571 58.571 57.060 1.511 RESID 132 (S): CB 63.862 63.862 65.122 -1.260 RESID 132 (S): H 8.255 8.255 8.332 -0.078 RESID 133 (N): N 120.181 120.181 124.049 -3.868 RESID 133 (N): HA 4.692 4.692 5.283 -0.591 RESID 133 (N): C 174.658 174.658 173.996 0.662 RESID 133 (N): CA 53.339 53.339 52.165 1.174 RESID 133 (N): CB 38.838 38.838 40.829 -1.991 RESID 133 (N): H 8.293 8.293 8.585 -0.292 RESID 134 (Y): N 120.605 120.605 121.287 -0.682 RESID 134 (Y): HA 4.573 4.573 4.613 -0.040 RESID 134 (Y): C 175.726 175.726 176.997 -1.271 RESID 134 (Y): CA 58.149 58.149 58.223 -0.074 RESID 134 (Y): CB 38.845 38.845 40.462 -1.617 RESID 134 (Y): H 8.067 8.067 8.770 -0.703 RESID 135 (V): N 122.466 122.466 116.350 6.116 RESID 135 (V): HA 4.047 4.047 3.573 0.474 RESID 135 (V): C 176.130 176.130 175.896 0.234 RESID 135 (V): CA 62.546 62.546 62.368 0.178 RESID 135 (V): CB 32.778 32.778 29.993 2.785 RESID 135 (V): H 7.952 7.952 8.374 -0.422 RESID 136 (G): N 111.336 111.336 108.282 3.054 RESID 136 (G): C 173.652 173.652 174.479 -0.827 RESID 136 (G): CA 45.218 45.218 46.191 -0.973 RESID 136 (G): H 7.915 7.915 7.380 0.535 RESID 137 (Y): N 119.801 119.801 117.432 2.369 RESID 137 (Y): HA 4.564 4.564 4.616 -0.052 RESID 137 (Y): C 176.375 176.375 175.770 0.605 RESID 137 (Y): CA 58.168 58.168 57.844 0.324 RESID 137 (Y): CB 38.925 38.925 38.135 0.790 RESID 137 (Y): H 7.994 7.994 7.682 0.312 RESID 138 (G): N 110.979 110.979 105.661 5.318 RESID 138 (G): C 173.159 173.159 173.922 -0.763 RESID 138 (G): CA 45.375 45.375 45.262 0.113 RESID 138 (G): H 8.345 8.345 8.016 0.329 N HA C CA CB H RESID 3 (K): -1.035 0.121 -0.407 -0.172 1.531 -0.032 RESID 4 (L): -2.234 0.143 -0.838 0.378 0.162 0.085 RESID 5 (E): 0.980 0.099 0.261 -1.186 2.126 -0.253 RESID 6 (C): -0.273 -0.047 -0.257 -1.685 10.325 0.414 RESID 7 (P): ----- 0.002 -1.720 -0.375 -0.820 ----- RESID 8 (Q): 0.389 0.112 0.711 -0.467 0.319 -0.222 RESID 9 (D): -0.940 -0.250 -0.070 2.016 -1.539 0.645 RESID 10 (W): 2.515 0.174 -1.004 0.592 -1.047 0.745 RESID 11 (L): -0.975 0.053 0.235 0.726 2.579 0.349 RESID 12 (S): -4.406 0.661 0.295 -0.438 2.089 -0.026 RESID 13 (H): -3.305 -0.125 -0.771 1.741 0.235 -0.131 RESID 14 (R): 1.615 -0.032 0.597 -0.268 -1.054 0.111 RESID 15 (D): ----- 0.007 -0.193 1.016 -1.454 ----- RESID 16 (K): 0.301 0.001 1.623 0.628 1.006 0.277 RESID 17 (C): -0.657 0.776 1.563 -4.914 13.883 0.065 RESID 18 (F): -3.627 0.561 -0.536 1.764 1.062 0.805 RESID 19 (H): 2.493 -0.147 0.474 0.497 -2.118 -0.394 RESID 20 (V): -0.179 0.350 -0.039 -0.777 1.632 -0.325 RESID 21 (S): -0.802 -0.157 -0.460 1.319 0.479 0.465 RESID 22 (Q): -6.292 -0.048 0.911 0.201 1.408 0.317 RESID 23 (V): -0.061 -0.081 -2.493 0.632 0.924 -0.277 RESID 24 (S): -3.923 -0.367 -0.105 -2.278 -0.214 -0.264 RESID 25 (N): 3.361 -0.085 1.238 1.101 -1.341 0.303 RESID 26 (T): 1.347 0.050 -1.342 1.169 0.734 1.466 RESID 27 (W): -1.742 -0.497 0.613 0.400 1.374 -0.381 RESID 28 (E): -1.539 0.050 0.048 0.324 1.411 0.165 RESID 29 (E): -1.804 0.030 0.876 0.044 -0.751 -0.593 RESID 30 (G): 4.572 ----- -2.219 -0.192 ----- 0.063 RESID 31 (L): -0.904 -0.421 1.544 1.376 0.405 0.083 RESID 32 (V): -0.391 0.209 1.009 -0.665 0.645 -0.068 RESID 33 (D): 2.259 -0.031 1.084 -0.055 2.598 -0.262 RESID 34 (C): -2.716 -0.017 -0.010 -5.298 8.031 0.403 RESID 35 (D): 1.680 0.041 1.176 0.420 1.739 0.062 RESID 36 (G): -0.592 ----- -0.033 0.088 ----- 0.111 RESID 37 (K): -0.618 0.042 0.334 0.736 1.239 -0.146 RESID 38 (G): 2.391 ----- 0.653 1.372 ----- 0.098 RESID 39 (A): 1.331 -0.298 -0.615 -0.733 1.990 0.397 RESID 40 (T): -1.541 0.300 1.859 0.617 0.876 -0.403 RESID 41 (L): 0.454 0.423 0.712 1.432 1.303 -0.861 RESID 42 (M): -10.802 -0.253 -0.431 1.955 2.232 -1.098 RESID 43 (L): -1.051 0.353 0.137 1.138 1.829 -0.662 RESID 44 (I): -4.596 0.366 -0.397 -1.502 0.480 -2.609 RESID 45 (Q): 1.066 -0.026 -0.217 0.020 0.292 1.141 RESID 46 (D): -1.468 -0.103 -0.086 0.251 0.311 -0.108 RESID 47 (Q): -1.176 -0.218 0.065 -0.179 -0.796 0.157 RESID 48 (E): 1.895 0.014 0.206 0.532 -0.591 -0.141 RESID 49 (E): 0.866 -0.447 -1.025 -0.000 1.182 0.228 RESID 50 (L): -0.604 -0.020 -1.511 0.431 0.243 -0.298 RESID 51 (R): -1.392 -0.220 -0.804 1.046 0.512 0.014 RESID 52 (F): -2.734 -0.088 0.941 0.107 -0.457 -0.207 RESID 53 (L): 0.313 -0.469 -0.182 -0.498 0.577 -0.436 RESID 54 (L): -1.220 0.049 0.315 -0.232 -0.123 -0.191 RESID 55 (D): -0.949 0.129 -0.179 -1.125 0.115 0.264 RESID 56 (S): -0.555 0.019 -1.909 0.205 0.162 -0.002 RESID 57 (I): -0.849 0.228 -1.355 -0.880 1.211 -0.965 RESID 58 (K): 6.788 0.435 0.541 -1.530 2.031 0.633 RESID 59 (E): 0.906 0.303 -2.206 -2.273 -1.343 -0.482 RESID 60 (K): 5.797 0.203 0.263 -1.251 1.472 -0.545 RESID 61 (Y): -2.525 0.028 -0.092 -0.425 0.474 0.286 RESID 62 (N): 1.538 0.058 -0.354 0.978 0.437 -0.144 RESID 63 (S): 0.670 -0.045 0.264 0.040 -1.874 0.323 RESID 64 (F): -2.896 -0.440 0.065 -0.695 0.791 0.062 RESID 65 (W): -0.441 0.746 -0.705 -0.203 2.580 1.121 RESID 66 (I): -6.811 0.164 0.121 1.455 0.944 -0.340 RESID 67 (G): 1.167 ----- -0.504 4.106 ----- 1.039 RESID 68 (L): 5.097 0.349 -2.142 0.743 3.245 0.162 RESID 69 (R): 1.838 0.181 -1.390 1.789 1.538 -0.365 RESID 70 (Y): 0.265 0.119 1.275 1.752 0.432 -0.423 RESID 71 (T): -2.776 0.156 -0.491 -0.238 2.030 0.104 RESID 72 (L): -0.783 -0.416 0.845 1.127 -1.348 0.176 RESID 73 (P): ----- -0.253 0.897 1.035 1.307 ----- RESID 74 (D): 2.130 -0.328 -0.041 2.181 -1.870 0.483 RESID 75 (M): -2.230 -0.738 0.648 -0.432 -0.866 0.686 RESID 76 (N): -0.827 -0.383 0.197 -0.874 -1.074 -0.608 RESID 77 (W): 0.598 -0.327 -0.450 0.308 0.790 -0.369 RESID 78 (K): -0.204 -0.076 1.464 0.075 0.905 0.351 RESID 79 (W): 3.996 -0.211 1.654 0.628 1.071 -0.079 RESID 80 (I): -5.261 0.588 -0.578 -0.795 0.702 -0.072 RESID 81 (N): -1.509 0.190 0.167 0.095 -0.446 -0.705 RESID 82 (G): 0.540 ----- 0.333 0.298 ----- 0.277 RESID 83 (S): -0.933 -0.601 -0.300 -0.277 0.003 -0.294 RESID 84 (T): -1.436 -0.371 0.584 0.635 -1.367 0.407 RESID 85 (L): -1.986 -0.517 -0.227 0.915 -0.164 -0.221 RESID 86 (N): 2.617 0.218 0.455 -0.513 0.234 0.176 RESID 87 (S): -0.185 0.470 -0.030 -0.857 0.367 0.122 RESID 88 (D): 1.055 0.001 -0.106 0.146 0.066 0.120 RESID 89 (V): 2.274 0.075 -0.240 -0.013 0.499 0.294 RESID 90 (L): 3.302 -0.112 -1.066 1.669 -1.455 0.150 RESID 91 (K): 0.853 0.254 0.495 -1.894 2.274 -0.263 RESID 92 (I): -1.870 -0.034 1.241 0.440 -0.734 0.293 RESID 93 (T): -1.125 0.264 -1.759 -1.317 0.599 0.013 RESID 94 (G): -0.632 ----- -0.617 -0.440 ----- -0.228 RESID 95 (D): 2.109 0.156 0.350 1.277 -0.636 1.175 RESID 96 (T): -2.824 -0.311 -0.783 0.161 -0.016 -0.297 RESID 97 (E): 4.266 0.248 0.227 -1.828 3.301 -0.759 RESID 98 (N): 1.069 -0.342 0.283 1.936 -0.691 -0.109 RESID 99 (D): 0.847 -0.169 0.618 2.279 -0.697 -0.091 RESID 100 (S): 0.718 0.503 -1.450 1.039 1.669 0.276 RESID 101 (C): 2.187 -0.435 -1.605 4.786 15.851 0.531 RESID 102 (A): 1.143 -0.189 -0.293 1.422 0.263 -0.136 RESID 103 (A): -1.534 -0.001 1.142 0.312 0.340 -0.376 RESID 104 (I): -1.230 0.152 0.218 0.259 3.021 0.502 RESID 105 (S): 0.282 -0.466 1.470 0.225 0.191 0.441 RESID 106 (G): 8.027 ----- 0.627 2.435 ----- 1.817 RESID 107 (D): 0.934 -0.049 -0.698 -1.619 -0.037 -0.159 RESID 108 (K): -0.745 0.130 -0.730 0.376 -0.515 0.368 RESID 109 (V): 0.187 0.039 -0.901 0.820 -0.632 -0.162 RESID 110 (T): 6.323 0.100 -1.221 -0.515 -0.798 0.335 RESID 111 (F): -3.048 -0.060 0.496 0.533 0.606 0.081 RESID 112 (E): -2.682 0.023 0.172 0.797 0.682 -0.199 RESID 113 (S): -1.497 0.046 2.256 0.429 -0.213 0.187 RESID 114 (C): 3.032 0.489 -1.461 -1.161 19.023 0.050 RESID 115 (N): 1.483 0.403 0.265 -0.218 -0.066 -0.131 RESID 116 (S): 0.525 -0.074 -3.700 1.558 -1.019 -0.086 RESID 117 (D): -4.581 -0.214 -0.662 -0.801 0.451 -0.665 RESID 118 (N): -2.862 0.018 1.884 -0.018 -0.984 -0.482 RESID 119 (R): -0.497 -1.200 -2.043 1.393 -0.027 -1.919 RESID 120 (W): -1.884 0.225 -0.648 0.946 0.842 0.373 RESID 121 (I): -2.404 0.518 1.486 -0.087 0.552 -1.019 RESID 122 (C): -4.491 0.561 0.958 -5.884 10.690 0.274 RESID 123 (Q): -2.447 0.202 -0.379 -0.213 1.686 0.453 RESID 124 (K): -0.705 0.059 -0.673 0.805 2.124 -0.079 RESID 125 (E): -5.191 0.312 0.579 -1.409 1.513 -0.323 RESID 126 (L): -4.752 -0.190 -0.284 0.280 -0.447 -0.215 RESID 127 (Y): 4.524 -0.030 1.253 0.415 -3.573 0.185 RESID 128 (H): 5.918 -0.284 0.729 0.643 -1.774 -0.371 RESID 129 (E): 3.589 -0.457 1.389 2.724 -2.102 -0.319 RESID 130 (T): 0.246 -0.433 1.420 -0.317 0.810 -0.111 RESID 131 (L): -2.586 -0.475 2.581 1.383 -3.408 0.311 RESID 132 (S): -1.543 -0.476 0.921 1.511 -1.260 -0.078 RESID 133 (N): -3.868 -0.591 0.662 1.174 -1.991 -0.292 RESID 134 (Y): -0.682 -0.040 -1.271 -0.074 -1.617 -0.703 RESID 135 (V): 6.116 0.474 0.234 0.178 2.785 -0.422 RESID 136 (G): 3.054 ----- -0.827 -0.973 ----- 0.535 RESID 137 (Y): 2.369 -0.052 0.605 0.324 0.790 0.312 RESID 138 (G): 5.318 ----- -0.763 0.113 ----- 0.329 DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 133 Average Difference: 0.142 +/- 2.883 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 146 Average Difference: -0.009 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 137 Average Difference: 0.011 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.397 ppm Count: 137 Average Difference: -0.195 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 3.207 ppm Count: 128 Average Difference: -0.907 +/- 3.088 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 133 Average Difference: 0.007 +/- 0.544 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.384 4.384 4.107 0.277 RESID 2 (A): C 177.184 177.184 176.064 1.120 RESID 2 (A): CA 52.459 52.459 52.474 -0.015 RESID 2 (A): CB 19.488 19.488 18.639 0.849 RESID 3 (K): N 120.996 120.996 118.683 2.313 RESID 3 (K): HA 4.319 4.319 4.072 0.247 RESID 3 (K): C 176.038 176.038 174.765 1.273 RESID 3 (K): CA 56.188 56.188 56.838 -0.650 RESID 3 (K): CB 33.261 33.261 32.364 0.897 RESID 3 (K): H 8.272 8.272 8.576 -0.304 RESID 4 (L): N 124.847 124.847 125.824 -0.977 RESID 4 (L): HA 4.396 4.396 4.587 -0.191 RESID 4 (L): C 175.745 175.745 175.981 -0.236 RESID 4 (L): CA 54.792 54.792 52.986 1.806 RESID 4 (L): CB 42.683 42.683 44.634 -1.951 RESID 4 (L): H 8.247 8.247 8.179 0.068 RESID 5 (E): N 120.599 120.599 117.931 2.668 RESID 5 (E): HA 4.519 4.519 4.582 -0.063 RESID 5 (E): C 176.076 176.076 175.972 0.104 RESID 5 (E): CA 54.997 54.997 55.406 -0.409 RESID 5 (E): CB 32.353 32.353 30.758 1.595 RESID 5 (E): H 8.093 8.093 8.299 -0.206 RESID 6 (C): N 120.079 120.079 118.418 1.661 RESID 6 (C): HA 4.736 4.736 4.828 -0.092 RESID 6 (C): C 172.237 172.237 172.506 -0.269 RESID 6 (C): CA 53.218 53.218 55.108 -1.890 RESID 6 (C): CB 37.445 37.445 27.131 10.314 RESID 6 (C): H 8.750 8.750 8.406 0.344 RESID 7 (P): HA 4.349 4.349 4.516 -0.167 RESID 7 (P): C 176.014 176.014 177.857 -1.843 RESID 7 (P): CA 62.472 62.472 62.647 -0.175 RESID 7 (P): CB 31.201 31.201 32.252 -1.051 RESID 8 (Q): N 120.940 120.940 119.811 1.129 RESID 8 (Q): HA 4.108 4.108 4.041 0.067 RESID 8 (Q): C 176.701 176.701 176.200 0.501 RESID 8 (Q): CA 58.086 58.086 58.424 -0.338 RESID 8 (Q): CB 28.843 28.843 28.540 0.303 RESID 8 (Q): H 8.443 8.443 8.735 -0.292 RESID 9 (D): N 116.982 116.982 118.462 -1.480 RESID 9 (D): HA 4.516 4.516 4.716 -0.200 RESID 9 (D): C 176.201 176.201 175.624 0.577 RESID 9 (D): CA 56.613 56.613 55.295 1.318 RESID 9 (D): CB 39.412 39.412 40.680 -1.268 RESID 9 (D): H 9.023 9.023 8.450 0.573 RESID 10 (W): N 121.568 121.568 117.282 4.286 RESID 10 (W): HA 5.063 5.063 5.148 -0.085 RESID 10 (W): C 175.997 175.997 176.400 -0.403 RESID 10 (W): CA 57.664 57.664 56.148 1.516 RESID 10 (W): CB 29.075 29.075 31.077 -2.002 RESID 10 (W): H 8.440 8.440 7.666 0.774 RESID 11 (L): N 123.195 123.195 123.504 -0.309 RESID 11 (L): HA 4.764 4.764 4.757 0.007 RESID 11 (L): C 176.837 176.837 176.627 0.210 RESID 11 (L): CA 54.607 54.607 53.992 0.615 RESID 11 (L): CB 44.386 44.386 42.114 2.272 RESID 11 (L): H 9.613 9.613 9.348 0.265 RESID 12 (S): N 116.705 116.705 120.979 -4.274 RESID 12 (S): HA 5.389 5.389 4.590 0.799 RESID 12 (S): C 174.164 174.164 173.646 0.518 RESID 12 (S): CA 57.066 57.066 58.155 -1.089 RESID 12 (S): CB 65.488 65.488 63.506 1.982 RESID 12 (S): H 8.733 8.733 8.911 -0.178 RESID 13 (H): N 123.615 123.615 128.083 -4.468 RESID 13 (H): HA 4.305 4.305 4.522 -0.217 RESID 13 (H): C 173.536 173.536 174.290 -0.754 RESID 13 (H): CA 57.277 57.277 55.390 1.887 RESID 13 (H): CB 31.952 31.952 31.089 0.863 RESID 13 (H): H 8.303 8.303 8.814 -0.511 RESID 14 (R): N 125.609 125.609 125.177 0.432 RESID 14 (R): HA 3.522 3.522 3.711 -0.189 RESID 14 (R): C 175.434 175.434 175.531 -0.097 RESID 14 (R): CA 58.414 58.414 58.943 -0.529 RESID 14 (R): CB 27.782 27.782 28.556 -0.774 RESID 14 (R): H 8.858 8.858 8.607 0.251 RESID 15 (D): HA 4.763 4.763 4.728 0.035 RESID 15 (D): C 174.250 174.250 174.834 -0.584 RESID 15 (D): CA 54.485 54.485 52.831 1.654 RESID 15 (D): CB 40.448 40.448 41.993 -1.545 RESID 16 (K): N 118.266 118.266 118.604 -0.338 RESID 16 (K): HA 5.016 5.016 5.011 0.005 RESID 16 (K): C 175.472 175.472 173.931 1.541 RESID 16 (K): CA 55.564 55.564 54.905 0.659 RESID 16 (K): CB 38.305 38.305 37.357 0.948 RESID 16 (K): H 8.289 8.289 7.912 0.377 RESID 17 (C): N 118.232 118.232 118.904 -0.672 RESID 17 (C): HA 5.934 5.934 5.191 0.743 RESID 17 (C): C 174.859 174.859 173.296 1.563 RESID 17 (C): CA 52.547 52.547 57.652 -5.105 RESID 17 (C): CB 43.197 43.197 29.375 13.822 RESID 17 (C): H 8.492 8.492 8.557 -0.065 RESID 18 (F): N 121.121 121.121 124.780 -3.659 RESID 18 (F): HA 6.246 6.246 5.754 0.492 RESID 18 (F): C 174.238 174.238 174.885 -0.647 RESID 18 (F): CA 56.427 56.427 54.586 1.841 RESID 18 (F): CB 43.190 43.190 42.141 1.049 RESID 18 (F): H 10.029 10.029 9.374 0.655 RESID 19 (H): N 122.393 122.393 120.312 2.081 RESID 19 (H): HA 4.363 4.363 4.555 -0.192 RESID 19 (H): C 172.933 172.933 172.696 0.237 RESID 19 (H): CA 55.082 55.082 54.854 0.228 RESID 19 (H): CB 30.399 30.399 32.354 -1.955 RESID 19 (H): H 8.624 8.624 9.202 -0.578 RESID 20 (V): N 128.351 128.351 128.865 -0.514 RESID 20 (V): HA 4.191 4.191 3.790 0.401 RESID 20 (V): C 174.971 174.971 174.784 0.187 RESID 20 (V): CA 61.049 61.049 62.065 -1.016 RESID 20 (V): CB 32.109 32.109 31.426 0.683 RESID 20 (V): H 7.880 7.880 8.234 -0.354 RESID 21 (S): N 123.985 123.985 124.880 -0.895 RESID 21 (S): HA 3.904 3.904 4.041 -0.137 RESID 21 (S): C 173.842 173.842 174.248 -0.406 RESID 21 (S): CA 59.417 59.417 58.118 1.299 RESID 21 (S): CB 62.993 62.993 62.292 0.701 RESID 21 (S): H 8.802 8.802 8.242 0.560 RESID 22 (Q): N 118.390 118.390 124.698 -6.308 RESID 22 (Q): HA 4.273 4.273 4.304 -0.031 RESID 22 (Q): C 175.650 175.650 174.587 1.063 RESID 22 (Q): CA 55.726 55.726 55.799 -0.073 RESID 22 (Q): CB 30.042 30.042 28.559 1.483 RESID 22 (Q): H 8.866 8.866 8.474 0.392 RESID 23 (V): N 113.258 113.258 112.922 0.336 RESID 23 (V): HA 4.314 4.314 4.486 -0.172 RESID 23 (V): C 172.691 172.691 174.811 -2.120 RESID 23 (V): CA 59.786 59.786 59.153 0.633 RESID 23 (V): CB 34.368 34.368 34.117 0.251 RESID 23 (V): H 6.897 6.897 7.112 -0.215 RESID 24 (S): N 115.205 115.205 118.449 -3.244 RESID 24 (S): HA 4.894 4.894 5.397 -0.503 RESID 24 (S): C 173.846 173.846 173.907 -0.061 RESID 24 (S): CA 56.040 56.040 57.762 -1.722 RESID 24 (S): CB 65.361 65.361 64.535 0.826 RESID 24 (S): H 8.125 8.125 8.515 -0.390 RESID 25 (N): N 122.669 122.669 122.557 0.112 RESID 25 (N): HA 5.088 5.088 5.183 -0.095 RESID 25 (N): C 175.285 175.285 174.227 1.058 RESID 25 (N): CA 53.030 53.030 52.277 0.753 RESID 25 (N): CB 41.535 41.535 43.001 -1.466 RESID 25 (N): H 9.854 9.854 9.522 0.332 RESID 26 (T): N 113.569 113.569 112.564 1.005 RESID 26 (T): HA 5.520 5.520 5.484 0.036 RESID 26 (T): C 174.350 174.350 176.011 -1.661 RESID 26 (T): CA 61.930 61.930 60.644 1.286 RESID 26 (T): CB 70.719 70.719 70.330 0.389 RESID 26 (T): H 9.718 9.718 8.605 1.113 RESID 27 (W): N 121.857 121.857 122.466 -0.609 RESID 27 (W): HA 2.617 2.617 3.394 -0.777 RESID 27 (W): C 177.624 177.624 177.409 0.215 RESID 27 (W): CA 62.651 62.651 61.978 0.673 RESID 27 (W): CB 30.428 30.428 29.176 1.252 RESID 27 (W): H 7.836 7.836 8.405 -0.569 RESID 28 (E): N 114.949 114.949 116.980 -2.031 RESID 28 (E): HA 3.708 3.708 3.673 0.035 RESID 28 (E): C 178.928 178.928 178.848 0.080 RESID 28 (E): CA 59.589 59.589 59.550 0.039 RESID 28 (E): CB 29.480 29.480 29.218 0.262 RESID 28 (E): H 8.827 8.827 8.440 0.387 RESID 29 (E): N 118.462 118.462 120.085 -1.623 RESID 29 (E): HA 3.926 3.926 3.896 0.030 RESID 29 (E): C 179.587 179.587 179.012 0.575 RESID 29 (E): CA 58.569 58.569 58.693 -0.124 RESID 29 (E): CB 28.133 28.133 29.332 -1.199 RESID 29 (E): H 7.259 7.259 7.530 -0.271 RESID 30 (G): N 112.186 112.186 107.758 4.428 RESID 30 (G): C 173.516 173.516 175.584 -2.068 RESID 30 (G): CA 45.742 45.742 45.909 -0.167 RESID 30 (G): H 7.871 7.871 8.141 -0.270 RESID 31 (L): N 122.216 122.216 123.092 -0.876 RESID 31 (L): HA 3.345 3.345 3.775 -0.430 RESID 31 (L): C 179.828 179.828 178.617 1.211 RESID 31 (L): CA 58.955 58.955 57.482 1.473 RESID 31 (L): CB 41.475 41.475 41.045 0.430 RESID 31 (L): H 7.610 7.610 7.699 -0.089 RESID 32 (V): N 118.301 118.301 118.979 -0.678 RESID 32 (V): HA 3.651 3.651 3.842 -0.191 RESID 32 (V): C 179.041 179.041 178.393 0.648 RESID 32 (V): CA 65.867 65.867 66.117 -0.250 RESID 32 (V): CB 31.976 31.976 31.579 0.397 RESID 32 (V): H 7.571 7.571 7.581 -0.010 RESID 33 (D): N 123.085 123.085 120.545 2.540 RESID 33 (D): HA 4.377 4.377 4.471 -0.094 RESID 33 (D): C 179.766 179.766 178.872 0.894 RESID 33 (D): CA 58.137 58.137 58.289 -0.152 RESID 33 (D): CB 43.435 43.435 40.824 2.611 RESID 33 (D): H 7.924 7.924 8.010 -0.086 RESID 34 (C): N 115.181 115.181 117.522 -2.341 RESID 34 (C): HA 4.504 4.504 4.517 -0.013 RESID 34 (C): C 177.697 177.697 177.294 0.403 RESID 34 (C): CA 56.070 56.070 61.299 -5.229 RESID 34 (C): CB 34.421 34.421 26.151 8.270 RESID 34 (C): H 8.486 8.486 8.093 0.393 RESID 35 (D): N 123.300 123.300 121.401 1.899 RESID 35 (D): HA 4.754 4.754 4.695 0.059 RESID 35 (D): C 180.457 180.457 179.348 1.109 RESID 35 (D): CA 58.270 58.270 57.204 1.066 RESID 35 (D): CB 42.143 42.143 40.080 2.063 RESID 35 (D): H 8.458 8.458 7.986 0.472 RESID 36 (G): N 107.140 107.140 108.813 -1.673 RESID 36 (G): C 175.345 175.345 175.549 -0.204 RESID 36 (G): CA 46.876 46.876 46.957 -0.081 RESID 36 (G): H 8.281 8.281 8.031 0.250 RESID 37 (K): N 119.450 119.450 119.496 -0.046 RESID 37 (K): HA 4.546 4.546 4.500 0.046 RESID 37 (K): C 176.415 176.415 175.768 0.647 RESID 37 (K): CA 55.830 55.830 54.619 1.211 RESID 37 (K): CB 33.754 33.754 32.474 1.280 RESID 37 (K): H 7.587 7.587 7.575 0.012 RESID 38 (G): N 109.781 109.781 107.234 2.547 RESID 38 (G): C 174.144 174.144 173.370 0.774 RESID 38 (G): CA 46.791 46.791 45.415 1.376 RESID 38 (G): H 8.205 8.205 7.999 0.206 RESID 39 (A): N 123.317 123.317 121.091 2.226 RESID 39 (A): HA 5.116 5.116 5.312 -0.196 RESID 39 (A): C 174.817 174.817 175.378 -0.561 RESID 39 (A): CA 50.174 50.174 50.615 -0.441 RESID 39 (A): CB 24.153 24.153 21.907 2.246 RESID 39 (A): H 8.107 8.107 7.584 0.523 RESID 40 (T): N 108.747 108.747 110.652 -1.905 RESID 40 (T): HA 5.080 5.080 4.758 0.322 RESID 40 (T): C 175.723 175.723 173.893 1.830 RESID 40 (T): CA 60.173 60.173 59.490 0.683 RESID 40 (T): CB 72.452 72.452 71.894 0.558 RESID 40 (T): H 8.566 8.566 9.070 -0.504 RESID 41 (L): N 123.750 123.750 124.247 -0.497 RESID 41 (L): HA 5.054 5.054 4.539 0.515 RESID 41 (L): C 177.800 177.800 177.375 0.425 RESID 41 (L): CA 56.676 56.676 55.296 1.380 RESID 41 (L): CB 44.624 44.624 42.858 1.766 RESID 41 (L): H 7.791 7.791 8.607 -0.816 RESID 42 (M): N 116.452 116.452 127.816 -11.364 RESID 42 (M): HA 4.098 4.098 4.297 -0.199 RESID 42 (M): C 174.097 174.097 174.505 -0.408 RESID 42 (M): CA 57.887 57.887 56.107 1.780 RESID 42 (M): CB 34.299 34.299 32.124 2.175 RESID 42 (M): H 7.983 7.983 9.002 -1.019 RESID 43 (L): N 128.106 128.106 128.154 -0.048 RESID 43 (L): HA 4.517 4.517 3.885 0.632 RESID 43 (L): C 174.928 174.928 175.000 -0.072 RESID 43 (L): CA 53.533 53.533 52.240 1.293 RESID 43 (L): CB 42.828 42.828 40.597 2.231 RESID 43 (L): H 8.078 8.078 8.643 -0.565 RESID 44 (I): N 118.686 118.686 122.229 -3.543 RESID 44 (I): HA 4.202 4.202 3.940 0.262 RESID 44 (I): C 175.736 175.736 175.697 0.039 RESID 44 (I): CA 61.051 61.051 61.947 -0.896 RESID 44 (I): CB 38.168 38.168 38.399 -0.231 RESID 44 (I): H 5.273 5.273 7.380 -2.107 RESID 45 (Q): N 127.754 127.754 126.612 1.142 RESID 45 (Q): HA 4.179 4.179 4.438 -0.259 RESID 45 (Q): C 175.402 175.402 175.243 0.159 RESID 45 (Q): CA 57.103 57.103 55.917 1.186 RESID 45 (Q): CB 30.833 30.833 31.322 -0.489 RESID 45 (Q): H 9.722 9.722 9.388 0.334 RESID 46 (D): N 114.490 114.490 115.315 -0.825 RESID 46 (D): HA 4.644 4.644 4.774 -0.130 RESID 46 (D): C 175.286 175.286 175.561 -0.275 RESID 46 (D): CA 53.256 53.256 53.558 -0.302 RESID 46 (D): CB 42.752 42.752 42.594 0.158 RESID 46 (D): H 7.545 7.545 7.632 -0.087 RESID 47 (Q): N 118.745 118.745 119.758 -1.013 RESID 47 (Q): HA 4.003 4.003 4.196 -0.193 RESID 47 (Q): C 177.858 177.858 177.854 0.004 RESID 47 (Q): CA 58.995 58.995 58.716 0.279 RESID 47 (Q): CB 28.468 28.468 29.162 -0.694 RESID 47 (Q): H 8.954 8.954 8.640 0.314 RESID 48 (E): N 121.721 121.721 119.270 2.451 RESID 48 (E): HA 4.082 4.082 4.074 0.008 RESID 48 (E): C 179.073 179.073 178.630 0.443 RESID 48 (E): CA 59.950 59.950 59.585 0.365 RESID 48 (E): CB 28.747 28.747 29.078 -0.331 RESID 48 (E): H 8.532 8.532 8.890 -0.358 RESID 49 (E): N 120.709 120.709 120.206 0.503 RESID 49 (E): HA 3.776 3.776 3.868 -0.092 RESID 49 (E): C 177.707 177.707 178.957 -1.250 RESID 49 (E): CA 59.829 59.829 59.215 0.614 RESID 49 (E): CB 30.627 30.627 29.314 1.312 RESID 49 (E): H 8.336 8.336 8.129 0.207 RESID 50 (L): N 118.070 118.070 118.597 -0.527 RESID 50 (L): HA 3.937 3.937 3.999 -0.062 RESID 50 (L): C 177.342 177.342 178.742 -1.400 RESID 50 (L): CA 58.275 58.275 57.755 0.520 RESID 50 (L): CB 41.705 41.705 41.519 0.186 RESID 50 (L): H 7.175 7.175 7.481 -0.306 RESID 51 (R): N 117.898 117.898 120.036 -2.138 RESID 51 (R): HA 3.807 3.807 4.045 -0.238 RESID 51 (R): C 177.876 177.876 178.008 -0.132 RESID 51 (R): CA 59.373 59.373 58.811 0.562 RESID 51 (R): CB 29.928 29.928 29.008 0.920 RESID 51 (R): H 8.135 8.135 8.636 -0.501 RESID 52 (F): N 118.865 118.865 121.164 -2.299 RESID 52 (F): HA 4.128 4.128 4.614 -0.486 RESID 52 (F): C 178.379 178.379 177.036 1.343 RESID 52 (F): CA 61.280 61.280 60.262 1.018 RESID 52 (F): CB 38.514 38.514 39.529 -1.015 RESID 52 (F): H 8.003 8.003 7.751 0.252 RESID 53 (L): N 122.451 122.451 122.059 0.392 RESID 53 (L): HA 3.404 3.404 3.861 -0.457 RESID 53 (L): C 178.870 178.870 179.071 -0.201 RESID 53 (L): CA 57.296 57.296 57.509 -0.213 RESID 53 (L): CB 41.331 41.331 40.792 0.539 RESID 53 (L): H 7.824 7.824 8.201 -0.377 RESID 54 (L): N 117.828 117.828 119.695 -1.867 RESID 54 (L): HA 3.787 3.787 3.782 0.005 RESID 54 (L): C 179.783 179.783 179.343 0.440 RESID 54 (L): CA 57.933 57.933 58.321 -0.388 RESID 54 (L): CB 40.931 40.931 40.925 0.006 RESID 54 (L): H 8.361 8.361 8.615 -0.254 RESID 55 (D): N 116.846 116.846 119.809 -2.963 RESID 55 (D): HA 4.377 4.377 4.320 0.057 RESID 55 (D): C 177.824 177.824 178.244 -0.420 RESID 55 (D): CA 56.232 56.232 57.118 -0.887 RESID 55 (D): CB 40.833 40.833 40.660 0.173 RESID 55 (D): H 7.933 7.933 8.063 -0.130 RESID 56 (S): N 114.399 114.399 114.303 0.096 RESID 56 (S): HA 4.122 4.122 4.197 -0.075 RESID 56 (S): C 174.277 174.277 176.454 -2.177 RESID 56 (S): CA 60.677 60.677 60.191 0.486 RESID 56 (S): CB 63.675 63.675 64.106 -0.431 RESID 56 (S): H 7.441 7.441 7.480 -0.039 RESID 57 (I): N 121.159 121.159 122.377 -1.218 RESID 57 (I): HA 3.797 3.797 3.681 0.116 RESID 57 (I): C 175.873 175.873 177.603 -1.730 RESID 57 (I): CA 61.811 61.811 62.472 -0.661 RESID 57 (I): CB 38.566 38.566 37.578 0.988 RESID 57 (I): H 7.378 7.378 8.115 -0.737 RESID 58 (K): N 124.292 124.292 118.675 5.617 RESID 58 (K): HA 4.164 4.164 3.843 0.321 RESID 58 (K): C 177.266 177.266 177.495 -0.229 RESID 58 (K): CA 57.324 57.324 58.867 -1.543 RESID 58 (K): CB 32.290 32.290 30.335 1.955 RESID 58 (K): H 8.218 8.218 8.337 -0.119 RESID 59 (E): N 119.807 119.807 121.328 -1.521 RESID 59 (E): HA 4.351 4.351 4.155 0.196 RESID 59 (E): C 176.023 176.023 177.299 -1.276 RESID 59 (E): CA 55.914 55.914 58.483 -2.569 RESID 59 (E): CB 28.831 28.831 29.816 -0.985 RESID 59 (E): H 7.761 7.761 8.300 -0.539 RESID 60 (K): N 120.606 120.606 112.601 8.005 RESID 60 (K): HA 4.157 4.157 4.041 0.116 RESID 60 (K): C 176.229 176.229 175.330 0.899 RESID 60 (K): CA 57.008 57.008 57.707 -0.699 RESID 60 (K): CB 32.431 32.431 30.857 1.574 RESID 60 (K): H 8.051 8.051 8.603 -0.552 RESID 61 (Y): N 115.876 115.876 117.066 -1.190 RESID 61 (Y): HA 4.594 4.594 4.383 0.211 RESID 61 (Y): C 175.714 175.714 174.541 1.173 RESID 61 (Y): CA 57.110 57.110 58.306 -1.196 RESID 61 (Y): CB 37.499 37.499 37.993 -0.494 RESID 61 (Y): H 7.756 7.756 8.134 -0.378 RESID 62 (N): N 118.634 118.634 115.048 3.586 RESID 62 (N): HA 4.730 4.730 4.663 0.067 RESID 62 (N): C 173.016 173.016 172.930 0.086 RESID 62 (N): CA 52.654 52.654 51.689 0.965 RESID 62 (N): CB 41.378 41.378 41.072 0.306 RESID 62 (N): H 7.477 7.477 7.611 -0.134 RESID 63 (S): N 115.211 115.211 114.266 0.945 RESID 63 (S): HA 5.256 5.256 5.303 -0.047 RESID 63 (S): C 172.817 172.817 172.451 0.366 RESID 63 (S): CA 57.506 57.506 57.306 0.200 RESID 63 (S): CB 63.821 63.821 65.906 -2.085 RESID 63 (S): H 8.107 8.107 7.863 0.244 RESID 64 (F): N 118.959 118.959 121.207 -2.248 RESID 64 (F): HA 4.588 4.588 4.974 -0.386 RESID 64 (F): C 175.495 175.495 175.480 0.015 RESID 64 (F): CA 55.442 55.442 56.177 -0.735 RESID 64 (F): CB 42.226 42.226 41.324 0.902 RESID 64 (F): H 8.735 8.735 8.539 0.196 RESID 65 (W): N 124.651 124.651 125.270 -0.619 RESID 65 (W): HA 5.743 5.743 4.991 0.752 RESID 65 (W): C 175.951 175.951 176.761 -0.810 RESID 65 (W): CA 58.078 58.078 58.416 -0.339 RESID 65 (W): CB 32.676 32.676 30.019 2.657 RESID 65 (W): H 10.282 10.282 9.129 1.153 RESID 66 (I): N 109.430 109.430 116.088 -6.658 RESID 66 (I): HA 5.274 5.274 5.129 0.145 RESID 66 (I): C 177.380 177.380 177.403 -0.023 RESID 66 (I): CA 59.598 59.598 58.047 1.551 RESID 66 (I): CB 41.764 41.764 40.574 1.190 RESID 66 (I): H 8.443 8.443 8.752 -0.309 RESID 67 (G): N 111.319 111.319 109.966 1.353 RESID 67 (G): C 172.897 172.897 173.330 -0.433 RESID 67 (G): CA 49.995 49.995 45.899 4.096 RESID 67 (G): H 10.395 10.395 9.226 1.169 RESID 68 (L): N 127.499 127.499 122.519 4.980 RESID 68 (L): HA 4.884 4.884 5.005 -0.121 RESID 68 (L): C 173.367 173.367 175.680 -2.313 RESID 68 (L): CA 54.637 54.637 53.758 0.879 RESID 68 (L): CB 46.081 46.081 43.403 2.678 RESID 68 (L): H 8.446 8.446 8.501 -0.055 RESID 69 (R): N 124.432 124.432 121.882 2.550 RESID 69 (R): HA 4.910 4.910 4.694 0.215 RESID 69 (R): C 173.026 173.026 173.920 -0.894 RESID 69 (R): CA 55.478 55.478 53.595 1.883 RESID 69 (R): CB 34.344 34.344 33.562 0.782 RESID 69 (R): H 8.479 8.479 8.700 -0.221 RESID 70 (Y): N 128.687 128.687 125.212 3.475 RESID 70 (Y): HA 3.876 3.876 3.711 0.165 RESID 70 (Y): C 175.118 175.118 174.631 0.487 RESID 70 (Y): CA 57.747 57.747 56.178 1.569 RESID 70 (Y): CB 38.231 38.231 37.740 0.491 RESID 70 (Y): H 7.936 7.936 7.494 0.442 RESID 71 (T): N 120.097 120.097 121.554 -1.457 RESID 71 (T): HA 4.477 4.477 4.309 0.168 RESID 71 (T): C 172.547 172.547 173.097 -0.550 RESID 71 (T): CA 60.631 60.631 60.881 -0.250 RESID 71 (T): CB 71.324 71.324 69.496 1.828 RESID 71 (T): H 7.701 7.701 8.318 -0.617 RESID 72 (L): N 125.241 125.241 126.371 -1.130 RESID 72 (L): HA 4.266 4.266 4.615 -0.349 RESID 72 (L): C 175.916 175.916 175.068 0.848 RESID 72 (L): CA 52.874 52.874 51.539 1.335 RESID 72 (L): CB 41.820 41.820 43.313 -1.493 RESID 72 (L): H 8.487 8.487 8.376 0.111 RESID 73 (P): HA 4.409 4.409 4.551 -0.142 RESID 73 (P): C 176.278 176.278 175.363 0.915 RESID 73 (P): CA 63.549 63.549 62.580 0.969 RESID 73 (P): CB 34.136 34.136 32.676 1.460 RESID 74 (D): N 123.018 123.018 121.655 1.363 RESID 74 (D): HA 4.157 4.157 4.427 -0.270 RESID 74 (D): C 175.592 175.592 175.221 0.371 RESID 74 (D): CA 56.528 56.528 54.290 2.238 RESID 74 (D): CB 39.688 39.688 41.867 -2.179 RESID 74 (D): H 8.716 8.716 8.269 0.447 RESID 75 (M): N 113.361 113.361 115.510 -2.149 RESID 75 (M): HA 3.319 3.319 3.831 -0.512 RESID 75 (M): C 174.354 174.354 173.933 0.421 RESID 75 (M): CA 56.042 56.042 56.420 -0.378 RESID 75 (M): CB 29.181 29.181 29.873 -0.692 RESID 75 (M): H 8.421 8.421 7.758 0.663 RESID 76 (N): N 112.997 112.997 113.750 -0.753 RESID 76 (N): HA 4.808 4.808 5.287 -0.479 RESID 76 (N): C 173.984 173.984 173.795 0.189 RESID 76 (N): CA 51.283 51.283 52.537 -1.254 RESID 76 (N): CB 41.823 41.823 42.672 -0.849 RESID 76 (N): H 6.883 6.883 7.273 -0.390 RESID 77 (W): N 122.857 122.857 121.128 1.729 RESID 77 (W): HA 4.534 4.534 5.309 -0.775 RESID 77 (W): C 175.329 175.329 176.116 -0.787 RESID 77 (W): CA 57.615 57.615 56.907 0.709 RESID 77 (W): CB 30.117 30.117 30.202 -0.085 RESID 77 (W): H 8.766 8.766 9.028 -0.262 RESID 78 (K): N 121.731 121.731 120.334 1.397 RESID 78 (K): HA 4.969 4.969 4.864 0.105 RESID 78 (K): C 177.225 177.225 175.474 1.751 RESID 78 (K): CA 55.149 55.149 54.670 0.479 RESID 78 (K): CB 36.697 36.697 36.786 -0.089 RESID 78 (K): H 8.584 8.584 8.863 -0.279 RESID 79 (W): N 124.809 124.809 120.588 4.221 RESID 79 (W): HA 5.677 5.677 5.759 -0.082 RESID 79 (W): C 180.969 180.969 179.342 1.627 RESID 79 (W): CA 56.692 56.692 56.217 0.476 RESID 79 (W): CB 31.944 31.944 30.411 1.533 RESID 79 (W): H 9.045 9.045 8.798 0.247 RESID 80 (I): N 114.947 114.947 121.161 -6.214 RESID 80 (I): HA 4.355 4.355 3.837 0.518 RESID 80 (I): C 175.690 175.690 175.805 -0.115 RESID 80 (I): CA 63.782 63.782 64.691 -0.909 RESID 80 (I): CB 38.284 38.284 37.672 0.612 RESID 80 (I): H 8.493 8.493 8.393 0.100 RESID 81 (N): N 116.185 116.185 116.257 -0.072 RESID 81 (N): HA 4.892 4.892 4.652 0.240 RESID 81 (N): C 176.344 176.344 176.193 0.151 RESID 81 (N): CA 52.787 52.787 52.699 0.088 RESID 81 (N): CB 37.778 37.778 38.089 -0.311 RESID 81 (N): H 7.370 7.370 7.964 -0.594 RESID 82 (G): N 108.864 108.864 108.647 0.217 RESID 82 (G): C 174.321 174.321 173.946 0.375 RESID 82 (G): CA 45.306 45.306 45.062 0.244 RESID 82 (G): H 8.621 8.621 8.439 0.182 RESID 83 (S): N 116.447 116.447 114.685 1.762 RESID 83 (S): HA 4.688 4.688 4.784 -0.096 RESID 83 (S): C 174.042 174.042 173.873 0.169 RESID 83 (S): CA 58.822 58.822 56.919 1.903 RESID 83 (S): CB 64.512 64.512 64.896 -0.384 RESID 83 (S): H 7.894 7.894 7.922 -0.028 RESID 84 (T): N 117.358 117.358 118.326 -0.968 RESID 84 (T): HA 4.628 4.628 4.631 -0.003 RESID 84 (T): C 174.906 174.906 174.550 0.356 RESID 84 (T): CA 62.727 62.727 62.713 0.014 RESID 84 (T): CB 70.047 70.047 70.414 -0.367 RESID 84 (T): H 8.710 8.710 8.792 -0.082 RESID 85 (L): N 125.457 125.457 128.833 -3.376 RESID 85 (L): HA 4.419 4.419 4.456 -0.037 RESID 85 (L): C 175.973 175.973 175.743 0.230 RESID 85 (L): CA 56.168 56.168 55.269 0.899 RESID 85 (L): CB 43.460 43.460 42.719 0.741 RESID 85 (L): H 8.244 8.244 8.082 0.162 RESID 86 (N): N 126.729 126.729 125.713 1.016 RESID 86 (N): HA 5.062 5.062 5.085 -0.023 RESID 86 (N): C 176.112 176.112 175.624 0.488 RESID 86 (N): CA 52.243 52.243 53.043 -0.800 RESID 86 (N): CB 38.631 38.631 38.514 0.117 RESID 86 (N): H 9.042 9.042 9.046 -0.004 RESID 87 (S): N 120.386 120.386 121.040 -0.654 RESID 87 (S): HA 4.606 4.606 4.319 0.287 RESID 87 (S): C 174.673 174.673 174.926 -0.253 RESID 87 (S): CA 59.908 59.908 60.216 -0.308 RESID 87 (S): CB 63.602 63.602 62.935 0.667 RESID 87 (S): H 8.724 8.724 8.556 0.168 RESID 88 (D): N 120.189 120.189 120.652 -0.463 RESID 88 (D): HA 4.577 4.577 4.598 -0.021 RESID 88 (D): C 177.211 177.211 177.666 -0.455 RESID 88 (D): CA 55.987 55.987 56.900 -0.913 RESID 88 (D): CB 40.640 40.640 41.149 -0.509 RESID 88 (D): H 8.464 8.464 7.663 0.801 RESID 89 (V): N 118.259 118.259 113.372 4.887 RESID 89 (V): HA 3.987 3.987 4.199 -0.212 RESID 89 (V): C 175.071 175.071 175.056 0.015 RESID 89 (V): CA 64.434 64.434 63.042 1.392 RESID 89 (V): CB 32.963 32.963 32.607 0.356 RESID 89 (V): H 7.783 7.783 7.884 -0.101 RESID 90 (L): N 118.198 118.198 119.818 -1.620 RESID 90 (L): HA 4.480 4.480 4.708 -0.229 RESID 90 (L): C 173.881 173.881 175.848 -1.967 RESID 90 (L): CA 54.366 54.366 53.241 1.125 RESID 90 (L): CB 44.266 44.266 45.821 -1.555 RESID 90 (L): H 7.537 7.537 7.317 0.220 RESID 91 (K): N 122.032 122.032 122.757 -0.725 RESID 91 (K): HA 4.433 4.433 4.353 0.080 RESID 91 (K): C 175.565 175.565 175.199 0.366 RESID 91 (K): CA 55.175 55.175 56.291 -1.116 RESID 91 (K): CB 33.177 33.177 31.126 2.051 RESID 91 (K): H 8.121 8.121 8.435 -0.314 RESID 92 (I): N 123.168 123.168 123.987 -0.819 RESID 92 (I): HA 4.267 4.267 4.306 -0.039 RESID 92 (I): C 176.136 176.136 175.134 1.002 RESID 92 (I): CA 60.198 60.198 59.636 0.562 RESID 92 (I): CB 39.028 39.028 41.258 -2.230 RESID 92 (I): H 8.086 8.086 7.548 0.538 RESID 93 (T): N 119.647 119.647 117.628 2.019 RESID 93 (T): HA 4.487 4.487 4.399 0.088 RESID 93 (T): C 173.748 173.748 174.664 -0.916 RESID 93 (T): CA 61.605 61.605 62.162 -0.557 RESID 93 (T): CB 70.404 70.404 70.138 0.266 RESID 93 (T): H 8.238 8.238 8.229 0.009 RESID 94 (G): N 111.397 111.397 110.690 0.707 RESID 94 (G): C 172.757 172.757 173.753 -0.996 RESID 94 (G): CA 44.714 44.714 45.185 -0.471 RESID 94 (G): H 8.133 8.133 8.531 -0.398 RESID 95 (D): N 119.905 119.905 119.674 0.231 RESID 95 (D): HA 4.743 4.743 5.009 -0.266 RESID 95 (D): C 175.600 175.600 174.870 0.730 RESID 95 (D): CA 54.183 54.183 53.196 0.987 RESID 95 (D): CB 41.877 41.877 42.198 -0.321 RESID 95 (D): H 8.285 8.285 7.764 0.521 RESID 96 (T): N 115.409 115.409 119.642 -4.233 RESID 96 (T): HA 4.136 4.136 4.513 -0.377 RESID 96 (T): C 173.508 173.508 175.378 -1.870 RESID 96 (T): CA 61.369 61.369 60.949 0.420 RESID 96 (T): CB 69.775 69.775 69.499 0.276 RESID 96 (T): H 7.936 7.936 8.850 -0.914 RESID 97 (E): N 123.162 123.162 118.208 4.954 RESID 97 (E): HA 4.224 4.224 4.050 0.174 RESID 97 (E): C 175.455 175.455 175.877 -0.422 RESID 97 (E): CA 56.162 56.162 59.712 -3.550 RESID 97 (E): CB 30.688 30.688 27.892 2.796 RESID 97 (E): H 8.186 8.186 8.274 -0.088 RESID 98 (N): N 117.342 117.342 120.245 -2.903 RESID 98 (N): HA 4.521 4.521 4.796 -0.275 RESID 98 (N): C 174.251 174.251 175.738 -1.487 RESID 98 (N): CA 53.449 53.449 53.087 0.362 RESID 98 (N): CB 40.229 40.229 38.777 1.452 RESID 98 (N): H 7.997 7.997 8.070 -0.073 RESID 99 (D): N 120.235 120.235 121.232 -0.997 RESID 99 (D): HA 4.593 4.593 4.455 0.139 RESID 99 (D): C 176.261 176.261 176.141 0.120 RESID 99 (D): CA 55.138 55.138 53.816 1.322 RESID 99 (D): CB 40.395 40.395 40.274 0.121 RESID 99 (D): H 8.365 8.365 8.697 -0.332 RESID 100 (S): N 116.248 116.248 115.107 1.141 RESID 100 (S): HA 4.990 4.990 4.410 0.580 RESID 100 (S): C 172.411 172.411 173.912 -1.501 RESID 100 (S): CA 59.212 59.212 59.140 0.072 RESID 100 (S): CB 66.127 66.127 64.388 1.739 RESID 100 (S): H 7.862 7.862 7.497 0.365 RESID 101 (C): N 121.559 121.559 121.657 -0.098 RESID 101 (C): HA 5.056 5.056 5.203 -0.147 RESID 101 (C): C 172.356 172.356 174.001 -1.645 RESID 101 (C): CA 59.446 59.446 57.746 1.700 RESID 101 (C): CB 45.631 45.631 29.892 15.739 RESID 101 (C): H 9.231 9.231 8.730 0.501 RESID 102 (A): N 124.390 124.390 124.523 -0.133 RESID 102 (A): HA 5.380 5.380 5.152 0.228 RESID 102 (A): C 175.442 175.442 175.674 -0.232 RESID 102 (A): CA 51.627 51.627 50.557 1.070 RESID 102 (A): CB 21.971 21.971 21.111 0.860 RESID 102 (A): H 8.393 8.393 8.725 -0.332 RESID 103 (A): N 120.824 120.824 123.644 -2.820 RESID 103 (A): HA 5.491 5.491 5.415 0.076 RESID 103 (A): C 176.664 176.664 175.530 1.134 RESID 103 (A): CA 50.383 50.383 49.975 0.408 RESID 103 (A): CB 23.012 23.012 22.616 0.396 RESID 103 (A): H 8.859 8.859 9.137 -0.278 RESID 104 (I): N 119.488 119.488 121.032 -1.544 RESID 104 (I): HA 4.618 4.618 4.672 -0.054 RESID 104 (I): C 175.968 175.968 175.472 0.496 RESID 104 (I): CA 61.121 61.121 60.500 0.621 RESID 104 (I): CB 40.293 40.293 37.640 2.653 RESID 104 (I): H 9.301 9.301 8.724 0.577 RESID 105 (S): N 121.988 121.988 122.668 -0.680 RESID 105 (S): HA 4.793 4.793 5.155 -0.362 RESID 105 (S): C 175.288 175.288 174.616 0.672 RESID 105 (S): CA 56.729 56.729 56.022 0.707 RESID 105 (S): CB 64.136 64.136 63.879 0.258 RESID 105 (S): H 8.747 8.747 8.687 0.060 RESID 106 (G): N 117.934 117.934 118.518 -0.584 RESID 106 (G): C 173.274 173.274 174.292 -1.018 RESID 106 (G): CA 47.861 47.861 46.088 1.773 RESID 106 (G): H 9.283 9.283 8.661 0.622 RESID 107 (D): N 122.936 122.936 125.716 -2.780 RESID 107 (D): HA 4.633 4.633 4.746 -0.113 RESID 107 (D): C 174.997 174.997 175.947 -0.950 RESID 107 (D): CA 53.502 53.502 54.356 -0.854 RESID 107 (D): CB 40.928 40.928 41.294 -0.366 RESID 107 (D): H 8.420 8.420 8.448 -0.028 RESID 108 (K): N 116.770 116.770 118.443 -1.673 RESID 108 (K): HA 4.724 4.724 4.685 0.039 RESID 108 (K): C 173.949 173.949 174.823 -0.874 RESID 108 (K): CA 54.743 54.743 53.398 1.345 RESID 108 (K): CB 35.423 35.423 35.384 0.039 RESID 108 (K): H 7.764 7.764 7.556 0.208 RESID 109 (V): N 120.190 120.190 121.206 -1.016 RESID 109 (V): HA 4.731 4.731 4.842 -0.111 RESID 109 (V): C 175.297 175.297 175.249 0.048 RESID 109 (V): CA 62.009 62.009 61.161 0.848 RESID 109 (V): CB 31.996 31.996 32.626 -0.630 RESID 109 (V): H 8.315 8.315 8.635 -0.320 RESID 110 (T): N 121.358 121.358 117.354 4.004 RESID 110 (T): HA 4.765 4.765 4.710 0.055 RESID 110 (T): C 172.026 172.026 173.835 -1.809 RESID 110 (T): CA 59.150 59.150 59.613 -0.463 RESID 110 (T): CB 71.063 71.063 71.632 -0.568 RESID 110 (T): H 9.253 9.253 8.928 0.325 RESID 111 (F): N 116.390 116.390 120.487 -4.097 RESID 111 (F): HA 5.603 5.603 5.631 -0.028 RESID 111 (F): C 174.645 174.645 174.919 -0.274 RESID 111 (F): CA 55.962 55.962 55.742 0.220 RESID 111 (F): CB 41.976 41.976 40.881 1.095 RESID 111 (F): H 7.934 7.934 8.047 -0.113 RESID 112 (E): N 119.577 119.577 121.515 -1.938 RESID 112 (E): HA 4.920 4.920 4.784 0.136 RESID 112 (E): C 175.303 175.303 175.676 -0.373 RESID 112 (E): CA 54.687 54.687 54.000 0.687 RESID 112 (E): CB 34.154 34.154 33.525 0.629 RESID 112 (E): H 9.266 9.266 9.574 -0.308 RESID 113 (S): N 114.911 114.911 116.331 -1.420 RESID 113 (S): HA 4.706 4.706 4.507 0.199 RESID 113 (S): C 178.063 178.063 175.657 2.406 RESID 113 (S): CA 59.218 59.218 59.771 -0.553 RESID 113 (S): CB 63.646 63.646 63.634 0.012 RESID 113 (S): H 8.880 8.880 8.786 0.094 RESID 114 (C): N 125.039 125.039 123.171 1.868 RESID 114 (C): HA 4.271 4.271 3.746 0.525 RESID 114 (C): C 174.382 174.382 175.846 -1.464 RESID 114 (C): CA 59.652 59.652 60.438 -0.786 RESID 114 (C): CB 45.624 45.624 25.925 19.699 RESID 114 (C): H 9.143 9.143 9.117 0.026 RESID 115 (N): N 116.644 116.644 114.916 1.728 RESID 115 (N): HA 5.076 5.076 4.619 0.457 RESID 115 (N): C 175.268 175.268 174.887 0.381 RESID 115 (N): CA 53.105 53.105 53.275 -0.170 RESID 115 (N): CB 38.085 38.085 38.107 -0.022 RESID 115 (N): H 8.251 8.251 8.298 -0.047 RESID 116 (S): N 117.296 117.296 115.941 1.355 RESID 116 (S): HA 4.509 4.509 4.531 -0.022 RESID 116 (S): C 170.342 170.342 174.134 -3.792 RESID 116 (S): CA 59.592 59.592 58.361 1.230 RESID 116 (S): CB 63.948 63.948 65.447 -1.499 RESID 116 (S): H 7.988 7.988 8.115 -0.127 RESID 117 (D): N 119.393 119.393 123.900 -4.507 RESID 117 (D): HA 4.833 4.833 4.931 -0.098 RESID 117 (D): C 174.981 174.981 175.291 -0.310 RESID 117 (D): CA 53.331 53.331 54.461 -1.130 RESID 117 (D): CB 41.632 41.632 40.620 1.012 RESID 117 (D): H 8.027 8.027 8.719 -0.692 RESID 118 (N): N 121.127 121.127 124.502 -3.375 RESID 118 (N): HA 4.940 4.940 4.949 -0.009 RESID 118 (N): C 176.169 176.169 174.351 1.818 RESID 118 (N): CA 52.074 52.074 52.267 -0.193 RESID 118 (N): CB 41.232 41.232 42.244 -1.012 RESID 118 (N): H 8.634 8.634 9.028 -0.394 RESID 119 (R): N 118.108 118.108 118.983 -0.875 RESID 119 (R): HA 4.491 4.491 5.838 -1.347 RESID 119 (R): C 174.125 174.125 176.442 -2.317 RESID 119 (R): CA 56.668 56.668 55.714 0.954 RESID 119 (R): CB 32.343 32.343 32.249 0.093 RESID 119 (R): H 6.943 6.943 8.671 -1.728 RESID 120 (W): N 113.700 113.700 115.537 -1.837 RESID 120 (W): HA 5.725 5.725 5.392 0.333 RESID 120 (W): C 173.109 173.109 173.774 -0.665 RESID 120 (W): CA 57.648 57.648 56.722 0.926 RESID 120 (W): CB 33.071 33.071 32.295 0.776 RESID 120 (W): H 8.511 8.511 8.250 0.261 RESID 121 (I): N 117.255 117.255 119.392 -2.137 RESID 121 (I): HA 5.338 5.338 4.728 0.610 RESID 121 (I): C 176.617 176.617 175.056 1.561 RESID 121 (I): CA 59.430 59.430 59.547 -0.117 RESID 121 (I): CB 41.408 41.408 41.038 0.369 RESID 121 (I): H 7.551 7.551 8.741 -1.190 RESID 122 (C): N 122.116 122.116 126.456 -4.340 RESID 122 (C): HA 6.004 6.004 5.426 0.578 RESID 122 (C): C 174.897 174.897 173.945 0.952 RESID 122 (C): CA 51.576 51.576 57.445 -5.869 RESID 122 (C): CB 39.418 39.418 29.018 10.400 RESID 122 (C): H 9.449 9.449 9.144 0.305 RESID 123 (Q): N 118.635 118.635 120.963 -2.328 RESID 123 (Q): HA 6.227 6.227 6.099 0.128 RESID 123 (Q): C 174.014 174.014 174.617 -0.603 RESID 123 (Q): CA 53.829 53.829 53.989 -0.160 RESID 123 (Q): CB 34.972 34.972 32.978 1.994 RESID 123 (Q): H 10.073 10.073 9.637 0.436 RESID 124 (K): N 121.677 121.677 122.554 -0.877 RESID 124 (K): HA 4.839 4.839 4.682 0.157 RESID 124 (K): C 174.809 174.809 175.253 -0.444 RESID 124 (K): CA 55.403 55.403 54.722 0.681 RESID 124 (K): CB 37.577 37.577 35.052 2.525 RESID 124 (K): H 9.115 9.115 9.249 -0.134 RESID 125 (E): N 122.487 122.487 127.486 -4.999 RESID 125 (E): HA 4.575 4.575 4.263 0.312 RESID 125 (E): C 176.057 176.057 175.620 0.437 RESID 125 (E): CA 56.021 56.021 57.002 -0.981 RESID 125 (E): CB 31.152 31.152 29.613 1.539 RESID 125 (E): H 8.695 8.695 8.960 -0.265 RESID 126 (L): N 123.898 123.898 127.813 -3.915 RESID 126 (L): HA 4.139 4.139 4.133 0.006 RESID 126 (L): C 176.479 176.479 176.047 0.432 RESID 126 (L): CA 55.583 55.583 55.368 0.215 RESID 126 (L): CB 42.625 42.625 42.834 -0.209 RESID 126 (L): H 8.332 8.332 8.341 -0.009 RESID 127 (Y): N 118.052 118.052 112.336 5.716 RESID 127 (Y): HA 4.529 4.529 4.492 0.037 RESID 127 (Y): C 175.072 175.072 172.949 2.123 RESID 127 (Y): CA 57.486 57.486 57.243 0.243 RESID 127 (Y): CB 38.869 38.869 41.985 -3.116 RESID 127 (Y): H 8.028 8.028 7.931 0.097 RESID 128 (H): N 120.723 120.723 115.590 5.133 RESID 128 (H): HA 4.584 4.584 4.916 -0.332 RESID 128 (H): C 174.487 174.487 173.419 1.068 RESID 128 (H): CA 55.688 55.688 54.463 1.225 RESID 128 (H): CB 30.515 30.515 32.157 -1.642 RESID 128 (H): H 8.014 8.014 8.091 -0.077 RESID 129 (E): N 122.855 122.855 122.791 0.064 RESID 129 (E): HA 4.284 4.284 4.767 -0.483 RESID 129 (E): C 176.492 176.492 175.860 0.632 RESID 129 (E): CA 56.817 56.817 55.158 1.659 RESID 129 (E): CB 30.472 30.472 32.413 -1.941 RESID 129 (E): H 8.424 8.424 8.673 -0.249 RESID 130 (T): N 116.228 116.228 117.958 -1.730 RESID 130 (T): HA 4.339 4.339 4.735 -0.396 RESID 130 (T): C 174.589 174.589 173.369 1.220 RESID 130 (T): CA 62.205 62.205 61.620 0.585 RESID 130 (T): CB 69.939 69.939 70.399 -0.460 RESID 130 (T): H 8.311 8.311 8.458 -0.147 RESID 131 (L): N 124.856 124.856 126.016 -1.160 RESID 131 (L): HA 4.410 4.410 4.972 -0.562 RESID 131 (L): C 177.438 177.438 176.163 1.275 RESID 131 (L): CA 55.362 55.362 52.689 2.673 RESID 131 (L): CB 42.356 42.356 43.167 -0.812 RESID 131 (L): H 8.294 8.294 8.480 -0.186 RESID 132 (S): N 116.127 116.127 115.988 0.139 RESID 132 (S): HA 4.397 4.397 4.794 -0.397 RESID 132 (S): C 174.250 174.250 173.092 1.158 RESID 132 (S): CA 58.571 58.571 58.018 0.553 RESID 132 (S): CB 63.862 63.862 64.016 -0.154 RESID 132 (S): H 8.255 8.255 8.432 -0.177 RESID 133 (N): N 120.181 120.181 122.021 -1.840 RESID 133 (N): HA 4.692 4.692 4.953 -0.261 RESID 133 (N): C 174.658 174.658 173.560 1.098 RESID 133 (N): CA 53.339 53.339 53.702 -0.363 RESID 133 (N): CB 38.838 38.838 42.176 -3.338 RESID 133 (N): H 8.293 8.293 8.452 -0.159 RESID 134 (Y): N 120.605 120.605 121.094 -0.489 RESID 134 (Y): HA 4.573 4.573 4.628 -0.055 RESID 134 (Y): C 175.726 175.726 174.627 1.099 RESID 134 (Y): CA 58.149 58.149 58.496 -0.347 RESID 134 (Y): CB 38.845 38.845 39.247 -0.402 RESID 134 (Y): H 8.067 8.067 8.589 -0.522 RESID 135 (V): N 122.466 122.466 126.957 -4.491 RESID 135 (V): HA 4.047 4.047 3.751 0.296 RESID 135 (V): C 176.130 176.130 176.152 -0.022 RESID 135 (V): CA 62.546 62.546 63.025 -0.479 RESID 135 (V): CB 32.778 32.778 32.379 0.399 RESID 135 (V): H 7.952 7.952 8.366 -0.414 RESID 136 (G): N 111.336 111.336 106.513 4.823 RESID 136 (G): C 173.652 173.652 175.151 -1.499 RESID 136 (G): CA 45.218 45.218 45.565 -0.347 RESID 136 (G): H 7.915 7.915 7.070 0.845 RESID 137 (Y): N 119.801 119.801 123.860 -4.059 RESID 137 (Y): HA 4.564 4.564 4.563 0.001 RESID 137 (Y): C 176.375 176.375 177.313 -0.938 RESID 137 (Y): CA 58.168 58.168 59.137 -0.969 RESID 137 (Y): CB 38.925 38.925 38.909 0.016 RESID 137 (Y): H 7.994 7.994 8.380 -0.386 RESID 138 (G): N 110.979 110.979 106.679 4.300 RESID 138 (G): C 173.159 173.159 173.134 0.025 RESID 138 (G): CA 45.375 45.375 45.002 0.373 RESID 138 (G): H 8.345 8.345 8.034 0.311 N HA C CA CB H RESID 3 (K): 2.313 0.247 1.273 -0.650 0.897 -0.304 RESID 4 (L): -0.977 -0.191 -0.236 1.806 -1.951 0.068 RESID 5 (E): 2.668 -0.063 0.104 -0.409 1.595 -0.206 RESID 6 (C): 1.661 -0.092 -0.269 -1.890 10.314 0.344 RESID 7 (P): ----- -0.167 -1.843 -0.175 -1.051 ----- RESID 8 (Q): 1.129 0.067 0.501 -0.338 0.303 -0.292 RESID 9 (D): -1.480 -0.200 0.577 1.318 -1.268 0.573 RESID 10 (W): 4.286 -0.085 -0.403 1.516 -2.002 0.774 RESID 11 (L): -0.309 0.007 0.210 0.615 2.272 0.265 RESID 12 (S): -4.274 0.799 0.518 -1.089 1.982 -0.178 RESID 13 (H): -4.468 -0.217 -0.754 1.887 0.863 -0.511 RESID 14 (R): 0.432 -0.189 -0.097 -0.529 -0.774 0.251 RESID 15 (D): ----- 0.035 -0.584 1.654 -1.545 ----- RESID 16 (K): -0.338 0.005 1.541 0.659 0.948 0.377 RESID 17 (C): -0.672 0.743 1.563 -5.105 13.822 -0.065 RESID 18 (F): -3.659 0.492 -0.647 1.841 1.049 0.655 RESID 19 (H): 2.081 -0.192 0.237 0.228 -1.955 -0.578 RESID 20 (V): -0.514 0.401 0.187 -1.016 0.683 -0.354 RESID 21 (S): -0.895 -0.137 -0.406 1.299 0.701 0.560 RESID 22 (Q): -6.308 -0.031 1.063 -0.073 1.483 0.392 RESID 23 (V): 0.336 -0.172 -2.120 0.633 0.251 -0.215 RESID 24 (S): -3.244 -0.503 -0.061 -1.722 0.826 -0.390 RESID 25 (N): 0.112 -0.095 1.058 0.753 -1.466 0.332 RESID 26 (T): 1.005 0.036 -1.661 1.286 0.389 1.113 RESID 27 (W): -0.609 -0.777 0.215 0.673 1.252 -0.569 RESID 28 (E): -2.031 0.035 0.080 0.039 0.262 0.387 RESID 29 (E): -1.623 0.030 0.575 -0.124 -1.199 -0.271 RESID 30 (G): 4.428 ----- -2.068 -0.167 ----- -0.270 RESID 31 (L): -0.876 -0.430 1.211 1.473 0.430 -0.089 RESID 32 (V): -0.678 -0.191 0.648 -0.250 0.397 -0.010 RESID 33 (D): 2.540 -0.094 0.894 -0.152 2.611 -0.086 RESID 34 (C): -2.341 -0.013 0.403 -5.229 8.270 0.393 RESID 35 (D): 1.899 0.059 1.109 1.066 2.063 0.472 RESID 36 (G): -1.673 ----- -0.204 -0.081 ----- 0.250 RESID 37 (K): -0.046 0.046 0.647 1.211 1.280 0.012 RESID 38 (G): 2.547 ----- 0.774 1.376 ----- 0.206 RESID 39 (A): 2.226 -0.196 -0.561 -0.441 2.246 0.523 RESID 40 (T): -1.905 0.322 1.830 0.683 0.558 -0.504 RESID 41 (L): -0.497 0.515 0.425 1.380 1.766 -0.816 RESID 42 (M): -11.364 -0.199 -0.408 1.780 2.175 -1.019 RESID 43 (L): -0.048 0.632 -0.072 1.293 2.231 -0.565 RESID 44 (I): -3.543 0.262 0.039 -0.896 -0.231 -2.107 RESID 45 (Q): 1.142 -0.259 0.159 1.186 -0.489 0.334 RESID 46 (D): -0.825 -0.130 -0.275 -0.302 0.158 -0.087 RESID 47 (Q): -1.013 -0.193 0.004 0.279 -0.694 0.314 RESID 48 (E): 2.451 0.008 0.443 0.365 -0.331 -0.358 RESID 49 (E): 0.503 -0.092 -1.250 0.614 1.312 0.207 RESID 50 (L): -0.527 -0.062 -1.400 0.520 0.186 -0.306 RESID 51 (R): -2.138 -0.238 -0.132 0.562 0.920 -0.501 RESID 52 (F): -2.299 -0.486 1.343 1.018 -1.015 0.252 RESID 53 (L): 0.392 -0.457 -0.201 -0.213 0.539 -0.377 RESID 54 (L): -1.867 0.005 0.440 -0.388 0.006 -0.254 RESID 55 (D): -2.963 0.057 -0.420 -0.887 0.173 -0.130 RESID 56 (S): 0.096 -0.075 -2.177 0.486 -0.431 -0.039 RESID 57 (I): -1.218 0.116 -1.730 -0.661 0.988 -0.737 RESID 58 (K): 5.617 0.321 -0.229 -1.543 1.955 -0.119 RESID 59 (E): -1.521 0.196 -1.276 -2.569 -0.985 -0.539 RESID 60 (K): 8.005 0.116 0.899 -0.699 1.574 -0.552 RESID 61 (Y): -1.190 0.211 1.173 -1.196 -0.494 -0.378 RESID 62 (N): 3.586 0.067 0.086 0.965 0.306 -0.134 RESID 63 (S): 0.945 -0.047 0.366 0.200 -2.085 0.244 RESID 64 (F): -2.248 -0.386 0.015 -0.735 0.902 0.196 RESID 65 (W): -0.619 0.752 -0.810 -0.339 2.657 1.153 RESID 66 (I): -6.658 0.145 -0.023 1.551 1.190 -0.309 RESID 67 (G): 1.353 ----- -0.433 4.096 ----- 1.169 RESID 68 (L): 4.980 -0.121 -2.313 0.879 2.678 -0.055 RESID 69 (R): 2.550 0.215 -0.894 1.883 0.782 -0.221 RESID 70 (Y): 3.475 0.165 0.487 1.569 0.491 0.442 RESID 71 (T): -1.457 0.168 -0.550 -0.250 1.828 -0.617 RESID 72 (L): -1.130 -0.349 0.848 1.335 -1.493 0.111 RESID 73 (P): ----- -0.142 0.915 0.969 1.460 ----- RESID 74 (D): 1.363 -0.270 0.371 2.238 -2.179 0.447 RESID 75 (M): -2.149 -0.512 0.421 -0.378 -0.692 0.663 RESID 76 (N): -0.753 -0.479 0.189 -1.254 -0.849 -0.390 RESID 77 (W): 1.729 -0.775 -0.787 0.709 -0.085 -0.262 RESID 78 (K): 1.397 0.105 1.751 0.479 -0.089 -0.279 RESID 79 (W): 4.221 -0.082 1.627 0.476 1.533 0.247 RESID 80 (I): -6.214 0.518 -0.115 -0.909 0.612 0.100 RESID 81 (N): -0.072 0.240 0.151 0.088 -0.311 -0.594 RESID 82 (G): 0.217 ----- 0.375 0.244 ----- 0.182 RESID 83 (S): 1.762 -0.096 0.169 1.903 -0.384 -0.028 RESID 84 (T): -0.968 -0.003 0.356 0.014 -0.367 -0.082 RESID 85 (L): -3.376 -0.037 0.230 0.899 0.741 0.162 RESID 86 (N): 1.016 -0.023 0.488 -0.800 0.117 -0.004 RESID 87 (S): -0.654 0.287 -0.253 -0.308 0.667 0.168 RESID 88 (D): -0.463 -0.021 -0.455 -0.913 -0.509 0.801 RESID 89 (V): 4.887 -0.212 0.015 1.392 0.356 -0.101 RESID 90 (L): -1.620 -0.229 -1.967 1.125 -1.555 0.220 RESID 91 (K): -0.725 0.080 0.366 -1.116 2.051 -0.314 RESID 92 (I): -0.819 -0.039 1.002 0.562 -2.230 0.538 RESID 93 (T): 2.019 0.088 -0.916 -0.557 0.266 0.009 RESID 94 (G): 0.707 ----- -0.996 -0.471 ----- -0.398 RESID 95 (D): 0.231 -0.266 0.730 0.987 -0.321 0.521 RESID 96 (T): -4.233 -0.377 -1.870 0.420 0.276 -0.914 RESID 97 (E): 4.954 0.174 -0.422 -3.550 2.796 -0.088 RESID 98 (N): -2.903 -0.275 -1.487 0.362 1.452 -0.073 RESID 99 (D): -0.997 0.139 0.120 1.322 0.121 -0.332 RESID 100 (S): 1.141 0.580 -1.501 0.072 1.739 0.365 RESID 101 (C): -0.098 -0.147 -1.645 1.700 15.739 0.501 RESID 102 (A): -0.133 0.228 -0.232 1.070 0.860 -0.332 RESID 103 (A): -2.820 0.076 1.134 0.408 0.396 -0.278 RESID 104 (I): -1.544 -0.054 0.496 0.621 2.653 0.577 RESID 105 (S): -0.680 -0.362 0.672 0.707 0.258 0.060 RESID 106 (G): -0.584 ----- -1.018 1.773 ----- 0.622 RESID 107 (D): -2.780 -0.113 -0.950 -0.854 -0.366 -0.028 RESID 108 (K): -1.673 0.039 -0.874 1.345 0.039 0.208 RESID 109 (V): -1.016 -0.111 0.048 0.848 -0.630 -0.320 RESID 110 (T): 4.004 0.055 -1.809 -0.463 -0.568 0.325 RESID 111 (F): -4.097 -0.028 -0.274 0.220 1.095 -0.113 RESID 112 (E): -1.938 0.136 -0.373 0.687 0.629 -0.308 RESID 113 (S): -1.420 0.199 2.406 -0.553 0.012 0.094 RESID 114 (C): 1.868 0.525 -1.464 -0.786 19.699 0.026 RESID 115 (N): 1.728 0.457 0.381 -0.170 -0.022 -0.047 RESID 116 (S): 1.355 -0.022 -3.792 1.230 -1.499 -0.127 RESID 117 (D): -4.507 -0.098 -0.310 -1.130 1.012 -0.692 RESID 118 (N): -3.375 -0.009 1.818 -0.193 -1.012 -0.394 RESID 119 (R): -0.875 -1.347 -2.317 0.954 0.093 -1.728 RESID 120 (W): -1.837 0.333 -0.665 0.926 0.776 0.261 RESID 121 (I): -2.137 0.610 1.561 -0.117 0.369 -1.190 RESID 122 (C): -4.340 0.578 0.952 -5.869 10.400 0.305 RESID 123 (Q): -2.328 0.128 -0.603 -0.160 1.994 0.436 RESID 124 (K): -0.877 0.157 -0.444 0.681 2.525 -0.134 RESID 125 (E): -4.999 0.312 0.437 -0.981 1.539 -0.265 RESID 126 (L): -3.915 0.006 0.432 0.215 -0.209 -0.009 RESID 127 (Y): 5.716 0.037 2.123 0.243 -3.116 0.097 RESID 128 (H): 5.133 -0.332 1.068 1.225 -1.642 -0.077 RESID 129 (E): 0.064 -0.483 0.632 1.659 -1.941 -0.249 RESID 130 (T): -1.730 -0.396 1.220 0.585 -0.460 -0.147 RESID 131 (L): -1.160 -0.562 1.275 2.673 -0.812 -0.186 RESID 132 (S): 0.139 -0.397 1.158 0.553 -0.154 -0.177 RESID 133 (N): -1.840 -0.261 1.098 -0.363 -3.338 -0.159 RESID 134 (Y): -0.489 -0.055 1.099 -0.347 -0.402 -0.522 RESID 135 (V): -4.491 0.296 -0.022 -0.479 0.399 -0.414 RESID 136 (G): 4.823 ----- -1.499 -0.347 ----- 0.845 RESID 137 (Y): -4.059 0.001 -0.938 -0.969 0.016 -0.386 RESID 138 (G): 4.300 ----- 0.025 0.373 ----- 0.311 DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 133 Average Difference: 0.377 +/- 2.845 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 146 Average Difference: -0.012 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 137 Average Difference: 0.016 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 137 Average Difference: -0.181 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 3.210 ppm Count: 128 Average Difference: -0.866 +/- 3.103 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 133 Average Difference: 0.044 +/- 0.486 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.384 4.384 4.233 0.151 RESID 2 (A): C 177.184 177.184 177.859 -0.675 RESID 2 (A): CA 52.459 52.459 53.322 -0.863 RESID 2 (A): CB 19.488 19.488 19.205 0.283 RESID 3 (K): N 120.996 120.996 118.688 2.308 RESID 3 (K): HA 4.319 4.319 4.446 -0.127 RESID 3 (K): C 176.038 176.038 176.046 -0.008 RESID 3 (K): CA 56.188 56.188 56.200 -0.012 RESID 3 (K): CB 33.261 33.261 32.675 0.587 RESID 3 (K): H 8.272 8.272 7.671 0.601 RESID 4 (L): N 124.847 124.847 119.382 5.465 RESID 4 (L): HA 4.396 4.396 4.467 -0.071 RESID 4 (L): C 175.745 175.745 176.697 -0.952 RESID 4 (L): CA 54.792 54.792 53.358 1.434 RESID 4 (L): CB 42.683 42.683 42.970 -0.287 RESID 4 (L): H 8.247 8.247 7.979 0.268 RESID 5 (E): N 120.599 120.599 119.007 1.592 RESID 5 (E): HA 4.519 4.519 4.732 -0.213 RESID 5 (E): C 176.076 176.076 175.560 0.516 RESID 5 (E): CA 54.997 54.997 55.331 -0.334 RESID 5 (E): CB 32.353 32.353 30.713 1.640 RESID 5 (E): H 8.093 8.093 8.360 -0.267 RESID 6 (C): N 120.079 120.079 119.411 0.668 RESID 6 (C): HA 4.736 4.736 4.912 -0.176 RESID 6 (C): C 172.237 172.237 172.612 -0.375 RESID 6 (C): CA 53.218 53.218 55.030 -1.812 RESID 6 (C): CB 37.445 37.445 26.904 10.540 RESID 6 (C): H 8.750 8.750 8.501 0.249 RESID 7 (P): HA 4.349 4.349 4.426 -0.077 RESID 7 (P): C 176.014 176.014 177.667 -1.653 RESID 7 (P): CA 62.472 62.472 62.884 -0.412 RESID 7 (P): CB 31.201 31.201 32.270 -1.069 RESID 8 (Q): N 120.940 120.940 118.928 2.012 RESID 8 (Q): HA 4.108 4.108 4.087 0.021 RESID 8 (Q): C 176.701 176.701 175.848 0.853 RESID 8 (Q): CA 58.086 58.086 58.279 -0.194 RESID 8 (Q): CB 28.843 28.843 28.781 0.062 RESID 8 (Q): H 8.443 8.443 8.640 -0.197 RESID 9 (D): N 116.982 116.982 119.079 -2.097 RESID 9 (D): HA 4.516 4.516 4.876 -0.360 RESID 9 (D): C 176.201 176.201 175.047 1.154 RESID 9 (D): CA 56.613 56.613 54.456 2.156 RESID 9 (D): CB 39.412 39.412 40.747 -1.335 RESID 9 (D): H 9.023 9.023 8.516 0.507 RESID 10 (W): N 121.568 121.568 119.204 2.364 RESID 10 (W): HA 5.063 5.063 5.287 -0.224 RESID 10 (W): C 175.997 175.997 176.131 -0.134 RESID 10 (W): CA 57.664 57.664 56.278 1.386 RESID 10 (W): CB 29.075 29.075 32.106 -3.031 RESID 10 (W): H 8.440 8.440 7.792 0.648 RESID 11 (L): N 123.195 123.195 125.338 -2.143 RESID 11 (L): HA 4.764 4.764 4.766 -0.002 RESID 11 (L): C 176.837 176.837 176.654 0.183 RESID 11 (L): CA 54.607 54.607 53.737 0.870 RESID 11 (L): CB 44.386 44.386 42.010 2.376 RESID 11 (L): H 9.613 9.613 9.466 0.147 RESID 12 (S): N 116.705 116.705 120.982 -4.277 RESID 12 (S): HA 5.389 5.389 4.620 0.769 RESID 12 (S): C 174.164 174.164 174.046 0.118 RESID 12 (S): CA 57.066 57.066 57.873 -0.807 RESID 12 (S): CB 65.488 65.488 63.610 1.878 RESID 12 (S): H 8.733 8.733 8.737 -0.004 RESID 13 (H): N 123.615 123.615 127.215 -3.600 RESID 13 (H): HA 4.305 4.305 4.344 -0.039 RESID 13 (H): C 173.536 173.536 174.291 -0.755 RESID 13 (H): CA 57.277 57.277 55.731 1.546 RESID 13 (H): CB 31.952 31.952 31.306 0.646 RESID 13 (H): H 8.303 8.303 8.707 -0.404 RESID 14 (R): N 125.609 125.609 124.637 0.972 RESID 14 (R): HA 3.522 3.522 3.595 -0.073 RESID 14 (R): C 175.434 175.434 175.545 -0.111 RESID 14 (R): CA 58.414 58.414 59.104 -0.690 RESID 14 (R): CB 27.782 27.782 28.718 -0.937 RESID 14 (R): H 8.858 8.858 8.807 0.051 RESID 15 (D): HA 4.763 4.763 4.840 -0.077 RESID 15 (D): C 174.250 174.250 174.733 -0.483 RESID 15 (D): CA 54.485 54.485 53.670 0.815 RESID 15 (D): CB 40.448 40.448 42.539 -2.091 RESID 16 (K): N 118.266 118.266 118.145 0.121 RESID 16 (K): HA 5.016 5.016 4.786 0.230 RESID 16 (K): C 175.472 175.472 173.688 1.784 RESID 16 (K): CA 55.564 55.564 54.855 0.709 RESID 16 (K): CB 38.305 38.305 37.335 0.970 RESID 16 (K): H 8.289 8.289 7.853 0.436 RESID 17 (C): N 118.232 118.232 119.191 -0.959 RESID 17 (C): HA 5.934 5.934 5.220 0.714 RESID 17 (C): C 174.859 174.859 173.201 1.658 RESID 17 (C): CA 52.547 52.547 57.229 -4.682 RESID 17 (C): CB 43.197 43.197 28.910 14.287 RESID 17 (C): H 8.492 8.492 8.340 0.152 RESID 18 (F): N 121.121 121.121 125.409 -4.288 RESID 18 (F): HA 6.246 6.246 5.691 0.555 RESID 18 (F): C 174.238 174.238 174.743 -0.505 RESID 18 (F): CA 56.427 56.427 54.934 1.493 RESID 18 (F): CB 43.190 43.190 42.437 0.753 RESID 18 (F): H 10.029 10.029 9.364 0.665 RESID 19 (H): N 122.393 122.393 119.614 2.779 RESID 19 (H): HA 4.363 4.363 4.525 -0.162 RESID 19 (H): C 172.933 172.933 172.952 -0.019 RESID 19 (H): CA 55.082 55.082 55.271 -0.189 RESID 19 (H): CB 30.399 30.399 32.202 -1.803 RESID 19 (H): H 8.624 8.624 9.204 -0.580 RESID 20 (V): N 128.351 128.351 128.253 0.098 RESID 20 (V): HA 4.191 4.191 3.935 0.256 RESID 20 (V): C 174.971 174.971 175.094 -0.123 RESID 20 (V): CA 61.049 61.049 62.205 -1.156 RESID 20 (V): CB 32.109 32.109 31.064 1.044 RESID 20 (V): H 7.880 7.880 8.154 -0.274 RESID 21 (S): N 123.985 123.985 124.715 -0.730 RESID 21 (S): HA 3.904 3.904 4.182 -0.278 RESID 21 (S): C 173.842 173.842 174.401 -0.559 RESID 21 (S): CA 59.417 59.417 57.969 1.448 RESID 21 (S): CB 62.993 62.993 62.730 0.263 RESID 21 (S): H 8.802 8.802 8.290 0.512 RESID 22 (Q): N 118.390 118.390 124.315 -5.925 RESID 22 (Q): HA 4.273 4.273 4.374 -0.101 RESID 22 (Q): C 175.650 175.650 174.897 0.753 RESID 22 (Q): CA 55.726 55.726 55.331 0.395 RESID 22 (Q): CB 30.042 30.042 28.673 1.369 RESID 22 (Q): H 8.866 8.866 8.516 0.350 RESID 23 (V): N 113.258 113.258 112.612 0.646 RESID 23 (V): HA 4.314 4.314 4.298 0.016 RESID 23 (V): C 172.691 172.691 174.795 -2.104 RESID 23 (V): CA 59.786 59.786 59.864 -0.078 RESID 23 (V): CB 34.368 34.368 33.078 1.290 RESID 23 (V): H 6.897 6.897 7.093 -0.196 RESID 24 (S): N 115.205 115.205 119.492 -4.287 RESID 24 (S): HA 4.894 4.894 5.165 -0.271 RESID 24 (S): C 173.846 173.846 174.080 -0.234 RESID 24 (S): CA 56.040 56.040 58.067 -2.027 RESID 24 (S): CB 65.361 65.361 65.201 0.160 RESID 24 (S): H 8.125 8.125 8.399 -0.274 RESID 25 (N): N 122.669 122.669 120.531 2.138 RESID 25 (N): HA 5.088 5.088 5.212 -0.124 RESID 25 (N): C 175.285 175.285 174.287 0.998 RESID 25 (N): CA 53.030 53.030 51.771 1.259 RESID 25 (N): CB 41.535 41.535 42.729 -1.194 RESID 25 (N): H 9.854 9.854 9.542 0.312 RESID 26 (T): N 113.569 113.569 113.093 0.476 RESID 26 (T): HA 5.520 5.520 5.109 0.411 RESID 26 (T): C 174.350 174.350 175.694 -1.344 RESID 26 (T): CA 61.930 61.930 61.541 0.389 RESID 26 (T): CB 70.719 70.719 69.689 1.030 RESID 26 (T): H 9.718 9.718 8.271 1.447 RESID 27 (W): N 121.857 121.857 124.382 -2.525 RESID 27 (W): HA 2.617 2.617 3.188 -0.571 RESID 27 (W): C 177.624 177.624 177.228 0.396 RESID 27 (W): CA 62.651 62.651 62.650 0.001 RESID 27 (W): CB 30.428 30.428 29.038 1.391 RESID 27 (W): H 7.836 7.836 8.480 -0.644 RESID 28 (E): N 114.949 114.949 117.494 -2.545 RESID 28 (E): HA 3.708 3.708 3.683 0.025 RESID 28 (E): C 178.928 178.928 178.912 0.016 RESID 28 (E): CA 59.589 59.589 59.709 -0.120 RESID 28 (E): CB 29.480 29.480 28.966 0.514 RESID 28 (E): H 8.827 8.827 8.585 0.242 RESID 29 (E): N 118.462 118.462 119.092 -0.630 RESID 29 (E): HA 3.926 3.926 3.930 -0.004 RESID 29 (E): C 179.587 179.587 179.018 0.569 RESID 29 (E): CA 58.569 58.569 58.794 -0.225 RESID 29 (E): CB 28.133 28.133 28.860 -0.727 RESID 29 (E): H 7.259 7.259 8.054 -0.795 RESID 30 (G): N 112.186 112.186 107.641 4.545 RESID 30 (G): C 173.516 173.516 175.635 -2.119 RESID 30 (G): CA 45.742 45.742 45.810 -0.068 RESID 30 (G): H 7.871 7.871 8.017 -0.146 RESID 31 (L): N 122.216 122.216 122.968 -0.752 RESID 31 (L): HA 3.345 3.345 3.771 -0.426 RESID 31 (L): C 179.828 179.828 178.432 1.396 RESID 31 (L): CA 58.955 58.955 57.449 1.506 RESID 31 (L): CB 41.475 41.475 41.129 0.346 RESID 31 (L): H 7.610 7.610 7.428 0.182 RESID 32 (V): N 118.301 118.301 118.825 -0.524 RESID 32 (V): HA 3.651 3.651 3.537 0.114 RESID 32 (V): C 179.041 179.041 178.177 0.864 RESID 32 (V): CA 65.867 65.867 66.233 -0.366 RESID 32 (V): CB 31.976 31.976 31.368 0.608 RESID 32 (V): H 7.571 7.571 7.412 0.159 RESID 33 (D): N 123.085 123.085 120.582 2.503 RESID 33 (D): HA 4.377 4.377 4.447 -0.070 RESID 33 (D): C 179.766 179.766 178.773 0.993 RESID 33 (D): CA 58.137 58.137 58.131 0.006 RESID 33 (D): CB 43.435 43.435 40.713 2.722 RESID 33 (D): H 7.924 7.924 7.860 0.064 RESID 34 (C): N 115.181 115.181 117.618 -2.437 RESID 34 (C): HA 4.504 4.504 4.458 0.046 RESID 34 (C): C 177.697 177.697 177.082 0.615 RESID 34 (C): CA 56.070 56.070 61.614 -5.545 RESID 34 (C): CB 34.421 34.421 26.325 8.096 RESID 34 (C): H 8.486 8.486 7.781 0.705 RESID 35 (D): N 123.300 123.300 121.317 1.983 RESID 35 (D): HA 4.754 4.754 4.640 0.114 RESID 35 (D): C 180.457 180.457 179.433 1.024 RESID 35 (D): CA 58.270 58.270 57.602 0.668 RESID 35 (D): CB 42.143 42.143 40.301 1.842 RESID 35 (D): H 8.458 8.458 8.139 0.319 RESID 36 (G): N 107.140 107.140 109.121 -1.981 RESID 36 (G): C 175.345 175.345 175.559 -0.214 RESID 36 (G): CA 46.876 46.876 46.906 -0.030 RESID 36 (G): H 8.281 8.281 8.343 -0.062 RESID 37 (K): N 119.450 119.450 119.947 -0.497 RESID 37 (K): HA 4.546 4.546 4.434 0.112 RESID 37 (K): C 176.415 176.415 176.150 0.265 RESID 37 (K): CA 55.830 55.830 54.724 1.106 RESID 37 (K): CB 33.754 33.754 32.127 1.627 RESID 37 (K): H 7.587 7.587 7.794 -0.207 RESID 38 (G): N 109.781 109.781 107.040 2.741 RESID 38 (G): C 174.144 174.144 173.506 0.638 RESID 38 (G): CA 46.791 46.791 45.450 1.341 RESID 38 (G): H 8.205 8.205 7.950 0.255 RESID 39 (A): N 123.317 123.317 121.372 1.945 RESID 39 (A): HA 5.116 5.116 5.181 -0.065 RESID 39 (A): C 174.817 174.817 175.617 -0.800 RESID 39 (A): CA 50.174 50.174 50.473 -0.299 RESID 39 (A): CB 24.153 24.153 21.477 2.676 RESID 39 (A): H 8.107 8.107 7.698 0.409 RESID 40 (T): N 108.747 108.747 111.002 -2.255 RESID 40 (T): HA 5.080 5.080 4.693 0.387 RESID 40 (T): C 175.723 175.723 173.956 1.767 RESID 40 (T): CA 60.173 60.173 59.546 0.627 RESID 40 (T): CB 72.452 72.452 71.746 0.706 RESID 40 (T): H 8.566 8.566 9.060 -0.494 RESID 41 (L): N 123.750 123.750 124.189 -0.439 RESID 41 (L): HA 5.054 5.054 4.636 0.418 RESID 41 (L): C 177.800 177.800 177.431 0.369 RESID 41 (L): CA 56.676 56.676 55.197 1.479 RESID 41 (L): CB 44.624 44.624 42.944 1.680 RESID 41 (L): H 7.791 7.791 8.559 -0.768 RESID 42 (M): N 116.452 116.452 127.559 -11.107 RESID 42 (M): HA 4.098 4.098 4.345 -0.247 RESID 42 (M): C 174.097 174.097 174.532 -0.435 RESID 42 (M): CA 57.887 57.887 56.114 1.772 RESID 42 (M): CB 34.299 34.299 32.178 2.122 RESID 42 (M): H 7.983 7.983 9.031 -1.048 RESID 43 (L): N 128.106 128.106 128.338 -0.232 RESID 43 (L): HA 4.517 4.517 4.009 0.508 RESID 43 (L): C 174.928 174.928 175.143 -0.215 RESID 43 (L): CA 53.533 53.533 52.410 1.123 RESID 43 (L): CB 42.828 42.828 41.176 1.651 RESID 43 (L): H 8.078 8.078 8.414 -0.336 RESID 44 (I): N 118.686 118.686 123.570 -4.884 RESID 44 (I): HA 4.202 4.202 4.001 0.201 RESID 44 (I): C 175.736 175.736 175.782 -0.046 RESID 44 (I): CA 61.051 61.051 61.770 -0.719 RESID 44 (I): CB 38.168 38.168 38.997 -0.829 RESID 44 (I): H 5.273 5.273 7.533 -2.260 RESID 45 (Q): N 127.754 127.754 123.793 3.961 RESID 45 (Q): HA 4.179 4.179 4.462 -0.283 RESID 45 (Q): C 175.402 175.402 175.359 0.043 RESID 45 (Q): CA 57.103 57.103 56.689 0.414 RESID 45 (Q): CB 30.833 30.833 30.190 0.643 RESID 45 (Q): H 9.722 9.722 8.549 1.173 RESID 46 (D): N 114.490 114.490 116.038 -1.548 RESID 46 (D): HA 4.644 4.644 4.876 -0.232 RESID 46 (D): C 175.286 175.286 175.539 -0.253 RESID 46 (D): CA 53.256 53.256 52.717 0.539 RESID 46 (D): CB 42.752 42.752 43.043 -0.291 RESID 46 (D): H 7.545 7.545 7.416 0.129 RESID 47 (Q): N 118.745 118.745 119.555 -0.810 RESID 47 (Q): HA 4.003 4.003 4.164 -0.161 RESID 47 (Q): C 177.858 177.858 177.666 0.192 RESID 47 (Q): CA 58.995 58.995 58.750 0.245 RESID 47 (Q): CB 28.468 28.468 29.029 -0.561 RESID 47 (Q): H 8.954 8.954 8.740 0.214 RESID 48 (E): N 121.721 121.721 119.373 2.348 RESID 48 (E): HA 4.082 4.082 4.062 0.020 RESID 48 (E): C 179.073 179.073 179.019 0.054 RESID 48 (E): CA 59.950 59.950 59.430 0.520 RESID 48 (E): CB 28.747 28.747 29.416 -0.669 RESID 48 (E): H 8.532 8.532 8.681 -0.149 RESID 49 (E): N 120.709 120.709 119.751 0.958 RESID 49 (E): HA 3.776 3.776 4.396 -0.620 RESID 49 (E): C 177.707 177.707 179.148 -1.441 RESID 49 (E): CA 59.829 59.829 59.061 0.768 RESID 49 (E): CB 30.627 30.627 29.327 1.300 RESID 49 (E): H 8.336 8.336 7.758 0.578 RESID 50 (L): N 118.070 118.070 119.397 -1.327 RESID 50 (L): HA 3.937 3.937 3.939 -0.002 RESID 50 (L): C 177.342 177.342 178.820 -1.478 RESID 50 (L): CA 58.275 58.275 57.761 0.514 RESID 50 (L): CB 41.705 41.705 41.419 0.286 RESID 50 (L): H 7.175 7.175 7.445 -0.270 RESID 51 (R): N 117.898 117.898 119.709 -1.811 RESID 51 (R): HA 3.807 3.807 4.019 -0.212 RESID 51 (R): C 177.876 177.876 178.835 -0.959 RESID 51 (R): CA 59.373 59.373 58.522 0.851 RESID 51 (R): CB 29.928 29.928 29.467 0.461 RESID 51 (R): H 8.135 8.135 8.461 -0.326 RESID 52 (F): N 118.865 118.865 121.451 -2.586 RESID 52 (F): HA 4.128 4.128 4.292 -0.164 RESID 52 (F): C 178.379 178.379 177.506 0.873 RESID 52 (F): CA 61.280 61.280 60.313 0.967 RESID 52 (F): CB 38.514 38.514 38.999 -0.485 RESID 52 (F): H 8.003 8.003 7.797 0.206 RESID 53 (L): N 122.451 122.451 122.196 0.255 RESID 53 (L): HA 3.404 3.404 3.822 -0.418 RESID 53 (L): C 178.870 178.870 179.020 -0.150 RESID 53 (L): CA 57.296 57.296 57.624 -0.328 RESID 53 (L): CB 41.331 41.331 40.756 0.575 RESID 53 (L): H 7.824 7.824 7.990 -0.166 RESID 54 (L): N 117.828 117.828 118.784 -0.956 RESID 54 (L): HA 3.787 3.787 3.779 0.008 RESID 54 (L): C 179.783 179.783 179.489 0.294 RESID 54 (L): CA 57.933 57.933 58.024 -0.091 RESID 54 (L): CB 40.931 40.931 40.940 -0.009 RESID 54 (L): H 8.361 8.361 8.617 -0.256 RESID 55 (D): N 116.846 116.846 118.407 -1.561 RESID 55 (D): HA 4.377 4.377 4.341 0.036 RESID 55 (D): C 177.824 177.824 177.858 -0.034 RESID 55 (D): CA 56.232 56.232 56.860 -0.628 RESID 55 (D): CB 40.833 40.833 40.465 0.368 RESID 55 (D): H 7.933 7.933 7.731 0.202 RESID 56 (S): N 114.399 114.399 114.965 -0.566 RESID 56 (S): HA 4.122 4.122 4.140 -0.018 RESID 56 (S): C 174.277 174.277 176.332 -2.055 RESID 56 (S): CA 60.677 60.677 60.221 0.456 RESID 56 (S): CB 63.675 63.675 63.781 -0.106 RESID 56 (S): H 7.441 7.441 7.470 -0.029 RESID 57 (I): N 121.159 121.159 121.839 -0.680 RESID 57 (I): HA 3.797 3.797 3.535 0.262 RESID 57 (I): C 175.873 175.873 177.313 -1.440 RESID 57 (I): CA 61.811 61.811 62.941 -1.130 RESID 57 (I): CB 38.566 38.566 37.396 1.170 RESID 57 (I): H 7.378 7.378 8.325 -0.947 RESID 58 (K): N 124.292 124.292 118.088 6.204 RESID 58 (K): HA 4.164 4.164 3.820 0.344 RESID 58 (K): C 177.266 177.266 177.143 0.123 RESID 58 (K): CA 57.324 57.324 58.763 -1.439 RESID 58 (K): CB 32.290 32.290 30.384 1.906 RESID 58 (K): H 8.218 8.218 7.533 0.685 RESID 59 (E): N 119.807 119.807 119.336 0.471 RESID 59 (E): HA 4.351 4.351 4.283 0.068 RESID 59 (E): C 176.023 176.023 177.980 -1.957 RESID 59 (E): CA 55.914 55.914 58.433 -2.519 RESID 59 (E): CB 28.831 28.831 30.339 -1.508 RESID 59 (E): H 7.761 7.761 8.348 -0.587 RESID 60 (K): N 120.606 120.606 114.267 6.339 RESID 60 (K): HA 4.157 4.157 3.949 0.208 RESID 60 (K): C 176.229 176.229 177.899 -1.670 RESID 60 (K): CA 57.008 57.008 59.121 -2.113 RESID 60 (K): CB 32.431 32.431 30.420 2.011 RESID 60 (K): H 8.051 8.051 8.377 -0.326 RESID 61 (Y): N 115.876 115.876 118.376 -2.500 RESID 61 (Y): HA 4.594 4.594 4.243 0.351 RESID 61 (Y): C 175.714 175.714 176.402 -0.688 RESID 61 (Y): CA 57.110 57.110 59.450 -2.340 RESID 61 (Y): CB 37.499 37.499 38.037 -0.538 RESID 61 (Y): H 7.756 7.756 8.240 -0.484 RESID 62 (N): N 118.634 118.634 116.638 1.996 RESID 62 (N): HA 4.730 4.730 4.520 0.210 RESID 62 (N): C 173.016 173.016 173.370 -0.354 RESID 62 (N): CA 52.654 52.654 53.298 -0.644 RESID 62 (N): CB 41.378 41.378 40.069 1.310 RESID 62 (N): H 7.477 7.477 7.772 -0.295 RESID 63 (S): N 115.211 115.211 114.576 0.635 RESID 63 (S): HA 5.256 5.256 5.043 0.213 RESID 63 (S): C 172.817 172.817 172.404 0.413 RESID 63 (S): CA 57.506 57.506 57.332 0.174 RESID 63 (S): CB 63.821 63.821 65.058 -1.237 RESID 63 (S): H 8.107 8.107 7.735 0.372 RESID 64 (F): N 118.959 118.959 121.922 -2.963 RESID 64 (F): HA 4.588 4.588 5.064 -0.476 RESID 64 (F): C 175.495 175.495 175.539 -0.044 RESID 64 (F): CA 55.442 55.442 55.798 -0.356 RESID 64 (F): CB 42.226 42.226 40.682 1.544 RESID 64 (F): H 8.735 8.735 8.579 0.156 RESID 65 (W): N 124.651 124.651 125.472 -0.821 RESID 65 (W): HA 5.743 5.743 5.009 0.734 RESID 65 (W): C 175.951 175.951 176.879 -0.928 RESID 65 (W): CA 58.078 58.078 58.316 -0.238 RESID 65 (W): CB 32.676 32.676 29.962 2.713 RESID 65 (W): H 10.282 10.282 9.129 1.153 RESID 66 (I): N 109.430 109.430 116.313 -6.883 RESID 66 (I): HA 5.274 5.274 5.168 0.106 RESID 66 (I): C 177.380 177.380 177.248 0.132 RESID 66 (I): CA 59.598 59.598 58.087 1.510 RESID 66 (I): CB 41.764 41.764 40.770 0.994 RESID 66 (I): H 8.443 8.443 8.832 -0.389 RESID 67 (G): N 111.319 111.319 110.345 0.974 RESID 67 (G): C 172.897 172.897 173.281 -0.384 RESID 67 (G): CA 49.995 49.995 45.915 4.080 RESID 67 (G): H 10.395 10.395 9.186 1.209 RESID 68 (L): N 127.499 127.499 121.907 5.592 RESID 68 (L): HA 4.884 4.884 4.714 0.170 RESID 68 (L): C 173.367 173.367 175.326 -1.959 RESID 68 (L): CA 54.637 54.637 53.763 0.874 RESID 68 (L): CB 46.081 46.081 44.405 1.676 RESID 68 (L): H 8.446 8.446 8.626 -0.180 RESID 69 (R): N 124.432 124.432 121.012 3.420 RESID 69 (R): HA 4.910 4.910 4.811 0.099 RESID 69 (R): C 173.026 173.026 173.822 -0.796 RESID 69 (R): CA 55.478 55.478 54.073 1.405 RESID 69 (R): CB 34.344 34.344 33.246 1.098 RESID 69 (R): H 8.479 8.479 8.569 -0.090 RESID 70 (Y): N 128.687 128.687 126.817 1.870 RESID 70 (Y): HA 3.876 3.876 3.753 0.123 RESID 70 (Y): C 175.118 175.118 174.184 0.934 RESID 70 (Y): CA 57.747 57.747 56.588 1.159 RESID 70 (Y): CB 38.231 38.231 37.588 0.643 RESID 70 (Y): H 7.936 7.936 8.466 -0.530 RESID 71 (T): N 120.097 120.097 120.557 -0.460 RESID 71 (T): HA 4.477 4.477 4.371 0.106 RESID 71 (T): C 172.547 172.547 173.085 -0.538 RESID 71 (T): CA 60.631 60.631 60.374 0.257 RESID 71 (T): CB 71.324 71.324 69.955 1.369 RESID 71 (T): H 7.701 7.701 8.320 -0.619 RESID 72 (L): N 125.241 125.241 125.070 0.171 RESID 72 (L): HA 4.266 4.266 4.708 -0.442 RESID 72 (L): C 175.916 175.916 174.762 1.154 RESID 72 (L): CA 52.874 52.874 51.629 1.245 RESID 72 (L): CB 41.820 41.820 43.059 -1.239 RESID 72 (L): H 8.487 8.487 8.496 -0.009 RESID 73 (P): HA 4.409 4.409 4.559 -0.150 RESID 73 (P): C 176.278 176.278 175.368 0.910 RESID 73 (P): CA 63.549 63.549 62.776 0.773 RESID 73 (P): CB 34.136 34.136 32.340 1.796 RESID 74 (D): N 123.018 123.018 123.345 -0.327 RESID 74 (D): HA 4.157 4.157 4.447 -0.290 RESID 74 (D): C 175.592 175.592 175.584 0.008 RESID 74 (D): CA 56.528 56.528 54.542 1.986 RESID 74 (D): CB 39.688 39.688 42.829 -3.141 RESID 74 (D): H 8.716 8.716 8.015 0.701 RESID 75 (M): N 113.361 113.361 114.497 -1.136 RESID 75 (M): HA 3.319 3.319 3.502 -0.183 RESID 75 (M): C 174.354 174.354 173.512 0.842 RESID 75 (M): CA 56.042 56.042 56.893 -0.851 RESID 75 (M): CB 29.181 29.181 30.678 -1.497 RESID 75 (M): H 8.421 8.421 8.114 0.307 RESID 76 (N): N 112.997 112.997 114.389 -1.392 RESID 76 (N): HA 4.808 4.808 4.989 -0.181 RESID 76 (N): C 173.984 173.984 173.839 0.145 RESID 76 (N): CA 51.283 51.283 52.487 -1.204 RESID 76 (N): CB 41.823 41.823 41.178 0.645 RESID 76 (N): H 6.883 6.883 7.472 -0.589 RESID 77 (W): N 122.857 122.857 121.486 1.371 RESID 77 (W): HA 4.534 4.534 5.161 -0.627 RESID 77 (W): C 175.329 175.329 175.819 -0.490 RESID 77 (W): CA 57.615 57.615 56.496 1.119 RESID 77 (W): CB 30.117 30.117 29.165 0.952 RESID 77 (W): H 8.766 8.766 8.941 -0.175 RESID 78 (K): N 121.731 121.731 122.164 -0.433 RESID 78 (K): HA 4.969 4.969 5.233 -0.264 RESID 78 (K): C 177.225 177.225 176.455 0.770 RESID 78 (K): CA 55.149 55.149 54.916 0.233 RESID 78 (K): CB 36.697 36.697 35.232 1.465 RESID 78 (K): H 8.584 8.584 8.129 0.455 RESID 79 (W): N 124.809 124.809 121.899 2.910 RESID 79 (W): HA 5.677 5.677 5.725 -0.048 RESID 79 (W): C 180.969 180.969 179.488 1.481 RESID 79 (W): CA 56.692 56.692 56.427 0.265 RESID 79 (W): CB 31.944 31.944 30.378 1.566 RESID 79 (W): H 9.045 9.045 8.669 0.376 RESID 80 (I): N 114.947 114.947 119.343 -4.396 RESID 80 (I): HA 4.355 4.355 3.989 0.366 RESID 80 (I): C 175.690 175.690 176.216 -0.526 RESID 80 (I): CA 63.782 63.782 64.317 -0.535 RESID 80 (I): CB 38.284 38.284 37.473 0.811 RESID 80 (I): H 8.493 8.493 8.626 -0.133 RESID 81 (N): N 116.185 116.185 116.775 -0.590 RESID 81 (N): HA 4.892 4.892 4.756 0.136 RESID 81 (N): C 176.344 176.344 176.442 -0.098 RESID 81 (N): CA 52.787 52.787 52.895 -0.108 RESID 81 (N): CB 37.778 37.778 38.361 -0.583 RESID 81 (N): H 7.370 7.370 8.219 -0.849 RESID 82 (G): N 108.864 108.864 107.418 1.446 RESID 82 (G): C 174.321 174.321 174.041 0.280 RESID 82 (G): CA 45.306 45.306 45.533 -0.227 RESID 82 (G): H 8.621 8.621 8.407 0.214 RESID 83 (S): N 116.447 116.447 114.581 1.866 RESID 83 (S): HA 4.688 4.688 4.715 -0.027 RESID 83 (S): C 174.042 174.042 174.292 -0.250 RESID 83 (S): CA 58.822 58.822 57.256 1.566 RESID 83 (S): CB 64.512 64.512 64.811 -0.299 RESID 83 (S): H 7.894 7.894 8.165 -0.271 RESID 84 (T): N 117.358 117.358 118.171 -0.813 RESID 84 (T): HA 4.628 4.628 4.718 -0.090 RESID 84 (T): C 174.906 174.906 174.931 -0.025 RESID 84 (T): CA 62.727 62.727 62.756 -0.029 RESID 84 (T): CB 70.047 70.047 70.431 -0.384 RESID 84 (T): H 8.710 8.710 8.630 0.080 RESID 85 (L): N 125.457 125.457 129.222 -3.765 RESID 85 (L): HA 4.419 4.419 4.649 -0.230 RESID 85 (L): C 175.973 175.973 175.796 0.177 RESID 85 (L): CA 56.168 56.168 55.050 1.118 RESID 85 (L): CB 43.460 43.460 43.040 0.420 RESID 85 (L): H 8.244 8.244 8.321 -0.077 RESID 86 (N): N 126.729 126.729 124.732 1.997 RESID 86 (N): HA 5.062 5.062 4.775 0.287 RESID 86 (N): C 176.112 176.112 175.704 0.408 RESID 86 (N): CA 52.243 52.243 52.519 -0.276 RESID 86 (N): CB 38.631 38.631 37.715 0.916 RESID 86 (N): H 9.042 9.042 9.112 -0.070 RESID 87 (S): N 120.386 120.386 120.385 0.001 RESID 87 (S): HA 4.606 4.606 4.272 0.334 RESID 87 (S): C 174.673 174.673 174.832 -0.159 RESID 87 (S): CA 59.908 59.908 60.031 -0.123 RESID 87 (S): CB 63.602 63.602 62.998 0.604 RESID 87 (S): H 8.724 8.724 8.229 0.495 RESID 88 (D): N 120.189 120.189 119.032 1.157 RESID 88 (D): HA 4.577 4.577 4.670 -0.093 RESID 88 (D): C 177.211 177.211 177.563 -0.352 RESID 88 (D): CA 55.987 55.987 55.923 0.064 RESID 88 (D): CB 40.640 40.640 41.275 -0.635 RESID 88 (D): H 8.464 8.464 7.845 0.619 RESID 89 (V): N 118.259 118.259 115.708 2.551 RESID 89 (V): HA 3.987 3.987 3.923 0.064 RESID 89 (V): C 175.071 175.071 175.255 -0.184 RESID 89 (V): CA 64.434 64.434 63.916 0.518 RESID 89 (V): CB 32.963 32.963 32.519 0.444 RESID 89 (V): H 7.783 7.783 7.407 0.376 RESID 90 (L): N 118.198 118.198 117.585 0.613 RESID 90 (L): HA 4.480 4.480 4.542 -0.062 RESID 90 (L): C 173.881 173.881 175.466 -1.585 RESID 90 (L): CA 54.366 54.366 52.251 2.115 RESID 90 (L): CB 44.266 44.266 45.603 -1.337 RESID 90 (L): H 7.537 7.537 7.394 0.143 RESID 91 (K): N 122.032 122.032 121.220 0.812 RESID 91 (K): HA 4.433 4.433 4.190 0.243 RESID 91 (K): C 175.565 175.565 175.230 0.335 RESID 91 (K): CA 55.175 55.175 57.171 -1.996 RESID 91 (K): CB 33.177 33.177 31.802 1.375 RESID 91 (K): H 8.121 8.121 8.317 -0.196 RESID 92 (I): N 123.168 123.168 124.189 -1.021 RESID 92 (I): HA 4.267 4.267 4.328 -0.061 RESID 92 (I): C 176.136 176.136 174.624 1.512 RESID 92 (I): CA 60.198 60.198 59.019 1.179 RESID 92 (I): CB 39.028 39.028 42.058 -3.030 RESID 92 (I): H 8.086 8.086 8.056 0.030 RESID 93 (T): N 119.647 119.647 115.164 4.483 RESID 93 (T): HA 4.487 4.487 4.217 0.270 RESID 93 (T): C 173.748 173.748 174.431 -0.683 RESID 93 (T): CA 61.605 61.605 61.497 0.108 RESID 93 (T): CB 70.404 70.404 69.343 1.062 RESID 93 (T): H 8.238 8.238 7.454 0.784 RESID 94 (G): N 111.397 111.397 110.241 1.156 RESID 94 (G): C 172.757 172.757 173.266 -0.509 RESID 94 (G): CA 44.714 44.714 45.153 -0.439 RESID 94 (G): H 8.133 8.133 8.619 -0.486 RESID 95 (D): N 119.905 119.905 120.649 -0.744 RESID 95 (D): HA 4.743 4.743 4.791 -0.048 RESID 95 (D): C 175.600 175.600 175.173 0.427 RESID 95 (D): CA 54.183 54.183 53.285 0.898 RESID 95 (D): CB 41.877 41.877 41.919 -0.042 RESID 95 (D): H 8.285 8.285 7.587 0.698 RESID 96 (T): N 115.409 115.409 117.759 -2.350 RESID 96 (T): HA 4.136 4.136 4.396 -0.260 RESID 96 (T): C 173.508 173.508 173.915 -0.407 RESID 96 (T): CA 61.369 61.369 62.390 -1.021 RESID 96 (T): CB 69.775 69.775 70.382 -0.607 RESID 96 (T): H 7.936 7.936 8.164 -0.228 RESID 97 (E): N 123.162 123.162 120.288 2.874 RESID 97 (E): HA 4.224 4.224 4.190 0.034 RESID 97 (E): C 175.455 175.455 174.613 0.842 RESID 97 (E): CA 56.162 56.162 57.787 -1.625 RESID 97 (E): CB 30.688 30.688 28.277 2.411 RESID 97 (E): H 8.186 8.186 8.188 -0.002 RESID 98 (N): N 117.342 117.342 117.822 -0.480 RESID 98 (N): HA 4.521 4.521 4.836 -0.315 RESID 98 (N): C 174.251 174.251 173.143 1.108 RESID 98 (N): CA 53.449 53.449 52.144 1.305 RESID 98 (N): CB 40.229 40.229 40.658 -0.429 RESID 98 (N): H 7.997 7.997 8.140 -0.143 RESID 99 (D): N 120.235 120.235 119.054 1.181 RESID 99 (D): HA 4.593 4.593 4.788 -0.195 RESID 99 (D): C 176.261 176.261 175.476 0.785 RESID 99 (D): CA 55.138 55.138 52.605 2.533 RESID 99 (D): CB 40.395 40.395 41.065 -0.670 RESID 99 (D): H 8.365 8.365 8.563 -0.198 RESID 100 (S): N 116.248 116.248 115.360 0.888 RESID 100 (S): HA 4.990 4.990 4.607 0.383 RESID 100 (S): C 172.411 172.411 174.461 -2.050 RESID 100 (S): CA 59.212 59.212 58.574 0.638 RESID 100 (S): CB 66.127 66.127 63.346 2.780 RESID 100 (S): H 7.862 7.862 7.692 0.170 RESID 101 (C): N 121.559 121.559 117.858 3.701 RESID 101 (C): HA 5.056 5.056 5.336 -0.280 RESID 101 (C): C 172.356 172.356 173.830 -1.474 RESID 101 (C): CA 59.446 59.446 55.202 4.244 RESID 101 (C): CB 45.631 45.631 30.603 15.028 RESID 101 (C): H 9.231 9.231 9.054 0.177 RESID 102 (A): N 124.390 124.390 121.892 2.498 RESID 102 (A): HA 5.380 5.380 5.759 -0.379 RESID 102 (A): C 175.442 175.442 175.715 -0.273 RESID 102 (A): CA 51.627 51.627 50.091 1.536 RESID 102 (A): CB 21.971 21.971 22.066 -0.095 RESID 102 (A): H 8.393 8.393 8.516 -0.123 RESID 103 (A): N 120.824 120.824 122.346 -1.522 RESID 103 (A): HA 5.491 5.491 5.407 0.084 RESID 103 (A): C 176.664 176.664 175.454 1.210 RESID 103 (A): CA 50.383 50.383 50.387 -0.004 RESID 103 (A): CB 23.012 23.012 22.577 0.435 RESID 103 (A): H 8.859 8.859 9.199 -0.340 RESID 104 (I): N 119.488 119.488 121.496 -2.008 RESID 104 (I): HA 4.618 4.618 4.508 0.110 RESID 104 (I): C 175.968 175.968 175.568 0.400 RESID 104 (I): CA 61.121 61.121 60.752 0.368 RESID 104 (I): CB 40.293 40.293 37.804 2.489 RESID 104 (I): H 9.301 9.301 8.761 0.540 RESID 105 (S): N 121.988 121.988 122.815 -0.827 RESID 105 (S): HA 4.793 4.793 4.964 -0.171 RESID 105 (S): C 175.288 175.288 174.210 1.078 RESID 105 (S): CA 56.729 56.729 56.927 -0.198 RESID 105 (S): CB 64.136 64.136 63.739 0.397 RESID 105 (S): H 8.747 8.747 8.174 0.573 RESID 106 (G): N 117.934 117.934 117.037 0.897 RESID 106 (G): C 173.274 173.274 173.131 0.143 RESID 106 (G): CA 47.861 47.861 45.302 2.559 RESID 106 (G): H 9.283 9.283 8.592 0.691 RESID 107 (D): N 122.936 122.936 125.516 -2.580 RESID 107 (D): HA 4.633 4.633 4.737 -0.104 RESID 107 (D): C 174.997 174.997 175.365 -0.368 RESID 107 (D): CA 53.502 53.502 53.738 -0.236 RESID 107 (D): CB 40.928 40.928 41.120 -0.192 RESID 107 (D): H 8.420 8.420 8.376 0.044 RESID 108 (K): N 116.770 116.770 118.073 -1.303 RESID 108 (K): HA 4.724 4.724 4.687 0.037 RESID 108 (K): C 173.949 173.949 174.561 -0.612 RESID 108 (K): CA 54.743 54.743 53.583 1.160 RESID 108 (K): CB 35.423 35.423 36.163 -0.740 RESID 108 (K): H 7.764 7.764 7.238 0.526 RESID 109 (V): N 120.190 120.190 119.785 0.405 RESID 109 (V): HA 4.731 4.731 4.569 0.162 RESID 109 (V): C 175.297 175.297 176.106 -0.809 RESID 109 (V): CA 62.009 62.009 61.238 0.771 RESID 109 (V): CB 31.996 31.996 33.286 -1.290 RESID 109 (V): H 8.315 8.315 8.528 -0.213 RESID 110 (T): N 121.358 121.358 116.544 4.814 RESID 110 (T): HA 4.765 4.765 4.308 0.457 RESID 110 (T): C 172.026 172.026 172.527 -0.501 RESID 110 (T): CA 59.150 59.150 59.596 -0.446 RESID 110 (T): CB 71.063 71.063 71.907 -0.844 RESID 110 (T): H 9.253 9.253 9.010 0.243 RESID 111 (F): N 116.390 116.390 115.334 1.056 RESID 111 (F): HA 5.603 5.603 5.867 -0.264 RESID 111 (F): C 174.645 174.645 174.305 0.340 RESID 111 (F): CA 55.962 55.962 56.382 -0.420 RESID 111 (F): CB 41.976 41.976 42.908 -0.932 RESID 111 (F): H 7.934 7.934 7.876 0.058 RESID 112 (E): N 119.577 119.577 119.971 -0.394 RESID 112 (E): HA 4.920 4.920 4.818 0.102 RESID 112 (E): C 175.303 175.303 174.727 0.576 RESID 112 (E): CA 54.687 54.687 54.913 -0.226 RESID 112 (E): CB 34.154 34.154 31.607 2.547 RESID 112 (E): H 9.266 9.266 9.685 -0.419 RESID 113 (S): N 114.911 114.911 115.508 -0.597 RESID 113 (S): HA 4.706 4.706 4.563 0.143 RESID 113 (S): C 178.063 178.063 175.815 2.248 RESID 113 (S): CA 59.218 59.218 59.554 -0.336 RESID 113 (S): CB 63.646 63.646 63.563 0.083 RESID 113 (S): H 8.880 8.880 8.735 0.145 RESID 114 (C): N 125.039 125.039 122.577 2.462 RESID 114 (C): HA 4.271 4.271 3.756 0.515 RESID 114 (C): C 174.382 174.382 175.728 -1.346 RESID 114 (C): CA 59.652 59.652 60.934 -1.282 RESID 114 (C): CB 45.624 45.624 26.512 19.112 RESID 114 (C): H 9.143 9.143 9.013 0.130 RESID 115 (N): N 116.644 116.644 115.832 0.812 RESID 115 (N): HA 5.076 5.076 4.668 0.408 RESID 115 (N): C 175.268 175.268 175.210 0.058 RESID 115 (N): CA 53.105 53.105 53.620 -0.515 RESID 115 (N): CB 38.085 38.085 38.431 -0.346 RESID 115 (N): H 8.251 8.251 8.526 -0.275 RESID 116 (S): N 117.296 117.296 117.499 -0.203 RESID 116 (S): HA 4.509 4.509 4.617 -0.108 RESID 116 (S): C 170.342 170.342 173.941 -3.599 RESID 116 (S): CA 59.592 59.592 58.226 1.366 RESID 116 (S): CB 63.948 63.948 64.620 -0.672 RESID 116 (S): H 7.988 7.988 7.873 0.115 RESID 117 (D): N 119.393 119.393 124.391 -4.998 RESID 117 (D): HA 4.833 4.833 4.866 -0.033 RESID 117 (D): C 174.981 174.981 175.456 -0.475 RESID 117 (D): CA 53.331 53.331 54.198 -0.867 RESID 117 (D): CB 41.632 41.632 41.011 0.620 RESID 117 (D): H 8.027 8.027 8.752 -0.725 RESID 118 (N): N 121.127 121.127 124.253 -3.126 RESID 118 (N): HA 4.940 4.940 4.992 -0.052 RESID 118 (N): C 176.169 176.169 174.713 1.456 RESID 118 (N): CA 52.074 52.074 51.886 0.188 RESID 118 (N): CB 41.232 41.232 42.459 -1.227 RESID 118 (N): H 8.634 8.634 9.092 -0.458 RESID 119 (R): N 118.108 118.108 118.771 -0.663 RESID 119 (R): HA 4.491 4.491 5.748 -1.257 RESID 119 (R): C 174.125 174.125 176.183 -2.058 RESID 119 (R): CA 56.668 56.668 56.067 0.601 RESID 119 (R): CB 32.343 32.343 32.396 -0.053 RESID 119 (R): H 6.943 6.943 8.515 -1.572 RESID 120 (W): N 113.700 113.700 115.950 -2.250 RESID 120 (W): HA 5.725 5.725 5.261 0.464 RESID 120 (W): C 173.109 173.109 173.652 -0.543 RESID 120 (W): CA 57.648 57.648 56.887 0.761 RESID 120 (W): CB 33.071 33.071 31.886 1.185 RESID 120 (W): H 8.511 8.511 8.195 0.316 RESID 121 (I): N 117.255 117.255 119.521 -2.266 RESID 121 (I): HA 5.338 5.338 4.930 0.408 RESID 121 (I): C 176.617 176.617 175.271 1.346 RESID 121 (I): CA 59.430 59.430 59.611 -0.181 RESID 121 (I): CB 41.408 41.408 40.998 0.410 RESID 121 (I): H 7.551 7.551 8.905 -1.354 RESID 122 (C): N 122.116 122.116 126.443 -4.327 RESID 122 (C): HA 6.004 6.004 5.548 0.456 RESID 122 (C): C 174.897 174.897 173.902 0.995 RESID 122 (C): CA 51.576 51.576 57.316 -5.740 RESID 122 (C): CB 39.418 39.418 29.656 9.762 RESID 122 (C): H 9.449 9.449 9.271 0.178 RESID 123 (Q): N 118.635 118.635 119.796 -1.161 RESID 123 (Q): HA 6.227 6.227 6.026 0.201 RESID 123 (Q): C 174.014 174.014 174.379 -0.365 RESID 123 (Q): CA 53.829 53.829 54.208 -0.379 RESID 123 (Q): CB 34.972 34.972 33.169 1.804 RESID 123 (Q): H 10.073 10.073 9.647 0.426 RESID 124 (K): N 121.677 121.677 122.076 -0.399 RESID 124 (K): HA 4.839 4.839 4.680 0.159 RESID 124 (K): C 174.809 174.809 175.365 -0.556 RESID 124 (K): CA 55.403 55.403 54.487 0.916 RESID 124 (K): CB 37.577 37.577 35.377 2.200 RESID 124 (K): H 9.115 9.115 9.179 -0.064 RESID 125 (E): N 122.487 122.487 127.529 -5.042 RESID 125 (E): HA 4.575 4.575 4.186 0.389 RESID 125 (E): C 176.057 176.057 175.510 0.547 RESID 125 (E): CA 56.021 56.021 57.415 -1.394 RESID 125 (E): CB 31.152 31.152 29.466 1.686 RESID 125 (E): H 8.695 8.695 8.856 -0.161 RESID 126 (L): N 123.898 123.898 127.997 -4.099 RESID 126 (L): HA 4.139 4.139 4.291 -0.152 RESID 126 (L): C 176.479 176.479 176.666 -0.187 RESID 126 (L): CA 55.583 55.583 55.030 0.553 RESID 126 (L): CB 42.625 42.625 42.980 -0.355 RESID 126 (L): H 8.332 8.332 8.562 -0.230 RESID 127 (Y): N 118.052 118.052 113.982 4.070 RESID 127 (Y): HA 4.529 4.529 4.716 -0.187 RESID 127 (Y): C 175.072 175.072 173.836 1.236 RESID 127 (Y): CA 57.486 57.486 57.032 0.454 RESID 127 (Y): CB 38.869 38.869 42.677 -3.808 RESID 127 (Y): H 8.028 8.028 7.776 0.252 RESID 128 (H): N 120.723 120.723 112.042 8.681 RESID 128 (H): HA 4.584 4.584 4.983 -0.399 RESID 128 (H): C 174.487 174.487 173.143 1.344 RESID 128 (H): CA 55.688 55.688 55.070 0.618 RESID 128 (H): CB 30.515 30.515 32.194 -1.679 RESID 128 (H): H 8.014 8.014 8.596 -0.582 RESID 129 (E): N 122.855 122.855 120.502 2.353 RESID 129 (E): HA 4.284 4.284 4.493 -0.209 RESID 129 (E): C 176.492 176.492 175.045 1.447 RESID 129 (E): CA 56.817 56.817 54.242 2.575 RESID 129 (E): CB 30.472 30.472 33.313 -2.841 RESID 129 (E): H 8.424 8.424 8.837 -0.413 RESID 130 (T): N 116.228 116.228 117.591 -1.363 RESID 130 (T): HA 4.339 4.339 4.883 -0.544 RESID 130 (T): C 174.589 174.589 173.437 1.152 RESID 130 (T): CA 62.205 62.205 62.248 -0.043 RESID 130 (T): CB 69.939 69.939 69.121 0.818 RESID 130 (T): H 8.311 8.311 8.538 -0.227 RESID 131 (L): N 124.856 124.856 127.920 -3.064 RESID 131 (L): HA 4.410 4.410 4.787 -0.377 RESID 131 (L): C 177.438 177.438 175.809 1.629 RESID 131 (L): CA 55.362 55.362 54.464 0.898 RESID 131 (L): CB 42.356 42.356 45.535 -3.179 RESID 131 (L): H 8.294 8.294 8.326 -0.032 RESID 132 (S): N 116.127 116.127 114.192 1.935 RESID 132 (S): HA 4.397 4.397 4.203 0.194 RESID 132 (S): C 174.250 174.250 173.133 1.117 RESID 132 (S): CA 58.571 58.571 59.319 -0.748 RESID 132 (S): CB 63.862 63.862 63.172 0.690 RESID 132 (S): H 8.255 8.255 8.626 -0.371 RESID 133 (N): N 120.181 120.181 117.424 2.757 RESID 133 (N): HA 4.692 4.692 4.954 -0.262 RESID 133 (N): C 174.658 174.658 173.448 1.210 RESID 133 (N): CA 53.339 53.339 53.748 -0.409 RESID 133 (N): CB 38.838 38.838 41.692 -2.854 RESID 133 (N): H 8.293 8.293 8.859 -0.566 RESID 134 (Y): N 120.605 120.605 112.766 7.839 RESID 134 (Y): HA 4.573 4.573 4.973 -0.400 RESID 134 (Y): C 175.726 175.726 174.052 1.674 RESID 134 (Y): CA 58.149 58.149 56.529 1.620 RESID 134 (Y): CB 38.845 38.845 39.395 -0.550 RESID 134 (Y): H 8.067 8.067 7.657 0.410 RESID 135 (V): N 122.466 122.466 120.517 1.949 RESID 135 (V): HA 4.047 4.047 3.766 0.281 RESID 135 (V): C 176.130 176.130 177.094 -0.964 RESID 135 (V): CA 62.546 62.546 63.993 -1.447 RESID 135 (V): CB 32.778 32.778 32.440 0.338 RESID 135 (V): H 7.952 7.952 8.898 -0.946 RESID 136 (G): N 111.336 111.336 107.387 3.949 RESID 136 (G): C 173.652 173.652 174.232 -0.580 RESID 136 (G): CA 45.218 45.218 46.235 -1.017 RESID 136 (G): H 7.915 7.915 7.838 0.077 RESID 137 (Y): N 119.801 119.801 122.905 -3.104 RESID 137 (Y): HA 4.564 4.564 4.550 0.014 RESID 137 (Y): C 176.375 176.375 176.044 0.331 RESID 137 (Y): CA 58.168 58.168 56.973 1.195 RESID 137 (Y): CB 38.925 38.925 38.444 0.481 RESID 137 (Y): H 7.994 7.994 7.964 0.030 RESID 138 (G): N 110.979 110.979 108.381 2.598 RESID 138 (G): C 173.159 173.159 173.208 -0.049 RESID 138 (G): CA 45.375 45.375 45.122 0.253 RESID 138 (G): H 8.345 8.345 8.135 0.210 N HA C CA CB H RESID 3 (K): 2.308 -0.127 -0.008 -0.012 0.587 0.601 RESID 4 (L): 5.465 -0.071 -0.952 1.434 -0.287 0.268 RESID 5 (E): 1.592 -0.213 0.516 -0.334 1.640 -0.267 RESID 6 (C): 0.668 -0.176 -0.375 -1.812 10.540 0.249 RESID 7 (P): ----- -0.077 -1.653 -0.412 -1.069 ----- RESID 8 (Q): 2.012 0.021 0.853 -0.194 0.062 -0.197 RESID 9 (D): -2.097 -0.360 1.154 2.156 -1.335 0.507 RESID 10 (W): 2.364 -0.224 -0.134 1.386 -3.031 0.648 RESID 11 (L): -2.143 -0.002 0.183 0.870 2.376 0.147 RESID 12 (S): -4.277 0.769 0.118 -0.807 1.878 -0.004 RESID 13 (H): -3.600 -0.039 -0.755 1.546 0.646 -0.404 RESID 14 (R): 0.972 -0.073 -0.111 -0.690 -0.937 0.051 RESID 15 (D): ----- -0.077 -0.483 0.815 -2.091 ----- RESID 16 (K): 0.121 0.230 1.784 0.709 0.970 0.436 RESID 17 (C): -0.959 0.714 1.658 -4.682 14.287 0.152 RESID 18 (F): -4.288 0.555 -0.505 1.493 0.753 0.665 RESID 19 (H): 2.779 -0.162 -0.019 -0.189 -1.803 -0.580 RESID 20 (V): 0.098 0.256 -0.123 -1.156 1.044 -0.274 RESID 21 (S): -0.730 -0.278 -0.559 1.448 0.263 0.512 RESID 22 (Q): -5.925 -0.101 0.753 0.395 1.369 0.350 RESID 23 (V): 0.646 0.016 -2.104 -0.078 1.290 -0.196 RESID 24 (S): -4.287 -0.271 -0.234 -2.027 0.160 -0.274 RESID 25 (N): 2.138 -0.124 0.998 1.259 -1.194 0.312 RESID 26 (T): 0.476 0.411 -1.344 0.389 1.030 1.447 RESID 27 (W): -2.525 -0.571 0.396 0.001 1.391 -0.644 RESID 28 (E): -2.545 0.025 0.016 -0.120 0.514 0.242 RESID 29 (E): -0.630 -0.004 0.569 -0.225 -0.727 -0.795 RESID 30 (G): 4.545 ----- -2.119 -0.068 ----- -0.146 RESID 31 (L): -0.752 -0.426 1.396 1.506 0.346 0.182 RESID 32 (V): -0.524 0.114 0.864 -0.366 0.608 0.159 RESID 33 (D): 2.503 -0.070 0.993 0.006 2.722 0.064 RESID 34 (C): -2.437 0.046 0.615 -5.545 8.096 0.705 RESID 35 (D): 1.983 0.114 1.024 0.668 1.842 0.319 RESID 36 (G): -1.981 ----- -0.214 -0.030 ----- -0.062 RESID 37 (K): -0.497 0.112 0.265 1.106 1.627 -0.207 RESID 38 (G): 2.741 ----- 0.638 1.341 ----- 0.255 RESID 39 (A): 1.945 -0.065 -0.800 -0.299 2.676 0.409 RESID 40 (T): -2.255 0.387 1.767 0.627 0.706 -0.494 RESID 41 (L): -0.439 0.418 0.369 1.479 1.680 -0.768 RESID 42 (M): -11.107 -0.247 -0.435 1.772 2.122 -1.048 RESID 43 (L): -0.232 0.508 -0.215 1.123 1.651 -0.336 RESID 44 (I): -4.884 0.201 -0.046 -0.719 -0.829 -2.260 RESID 45 (Q): 3.961 -0.283 0.043 0.414 0.643 1.173 RESID 46 (D): -1.548 -0.232 -0.253 0.539 -0.291 0.129 RESID 47 (Q): -0.810 -0.161 0.192 0.245 -0.561 0.214 RESID 48 (E): 2.348 0.020 0.054 0.520 -0.669 -0.149 RESID 49 (E): 0.958 -0.620 -1.441 0.768 1.300 0.578 RESID 50 (L): -1.327 -0.002 -1.478 0.514 0.286 -0.270 RESID 51 (R): -1.811 -0.212 -0.959 0.851 0.461 -0.326 RESID 52 (F): -2.586 -0.164 0.873 0.967 -0.485 0.206 RESID 53 (L): 0.255 -0.418 -0.150 -0.328 0.575 -0.166 RESID 54 (L): -0.956 0.008 0.294 -0.091 -0.009 -0.256 RESID 55 (D): -1.561 0.036 -0.034 -0.628 0.368 0.202 RESID 56 (S): -0.566 -0.018 -2.055 0.456 -0.106 -0.029 RESID 57 (I): -0.680 0.262 -1.440 -1.130 1.170 -0.947 RESID 58 (K): 6.204 0.344 0.123 -1.439 1.906 0.685 RESID 59 (E): 0.471 0.068 -1.957 -2.519 -1.508 -0.587 RESID 60 (K): 6.339 0.208 -1.670 -2.113 2.011 -0.326 RESID 61 (Y): -2.500 0.351 -0.688 -2.340 -0.538 -0.484 RESID 62 (N): 1.996 0.210 -0.354 -0.644 1.310 -0.295 RESID 63 (S): 0.635 0.213 0.413 0.174 -1.237 0.372 RESID 64 (F): -2.963 -0.476 -0.044 -0.356 1.544 0.156 RESID 65 (W): -0.821 0.734 -0.928 -0.238 2.713 1.153 RESID 66 (I): -6.883 0.106 0.132 1.510 0.994 -0.389 RESID 67 (G): 0.974 ----- -0.384 4.080 ----- 1.209 RESID 68 (L): 5.592 0.170 -1.959 0.874 1.676 -0.180 RESID 69 (R): 3.420 0.099 -0.796 1.405 1.098 -0.090 RESID 70 (Y): 1.870 0.123 0.934 1.159 0.643 -0.530 RESID 71 (T): -0.460 0.106 -0.538 0.257 1.369 -0.619 RESID 72 (L): 0.171 -0.442 1.154 1.245 -1.239 -0.009 RESID 73 (P): ----- -0.150 0.910 0.773 1.796 ----- RESID 74 (D): -0.327 -0.290 0.008 1.986 -3.141 0.701 RESID 75 (M): -1.136 -0.183 0.842 -0.851 -1.497 0.307 RESID 76 (N): -1.392 -0.181 0.145 -1.204 0.645 -0.589 RESID 77 (W): 1.371 -0.627 -0.490 1.119 0.952 -0.175 RESID 78 (K): -0.433 -0.264 0.770 0.233 1.465 0.455 RESID 79 (W): 2.910 -0.048 1.481 0.265 1.566 0.376 RESID 80 (I): -4.396 0.366 -0.526 -0.535 0.811 -0.133 RESID 81 (N): -0.590 0.136 -0.098 -0.108 -0.583 -0.849 RESID 82 (G): 1.446 ----- 0.280 -0.227 ----- 0.214 RESID 83 (S): 1.866 -0.027 -0.250 1.566 -0.299 -0.271 RESID 84 (T): -0.813 -0.090 -0.025 -0.029 -0.384 0.080 RESID 85 (L): -3.765 -0.230 0.177 1.118 0.420 -0.077 RESID 86 (N): 1.997 0.287 0.408 -0.276 0.916 -0.070 RESID 87 (S): 0.001 0.334 -0.159 -0.123 0.604 0.495 RESID 88 (D): 1.157 -0.093 -0.352 0.064 -0.635 0.619 RESID 89 (V): 2.551 0.064 -0.184 0.518 0.444 0.376 RESID 90 (L): 0.613 -0.062 -1.585 2.115 -1.337 0.143 RESID 91 (K): 0.812 0.243 0.335 -1.996 1.375 -0.196 RESID 92 (I): -1.021 -0.061 1.512 1.179 -3.030 0.030 RESID 93 (T): 4.483 0.270 -0.683 0.108 1.062 0.784 RESID 94 (G): 1.156 ----- -0.509 -0.439 ----- -0.486 RESID 95 (D): -0.744 -0.048 0.427 0.898 -0.042 0.698 RESID 96 (T): -2.350 -0.260 -0.407 -1.021 -0.607 -0.228 RESID 97 (E): 2.874 0.034 0.842 -1.625 2.411 -0.002 RESID 98 (N): -0.480 -0.315 1.108 1.305 -0.429 -0.143 RESID 99 (D): 1.181 -0.195 0.785 2.533 -0.670 -0.198 RESID 100 (S): 0.888 0.383 -2.050 0.638 2.780 0.170 RESID 101 (C): 3.701 -0.280 -1.474 4.244 15.028 0.177 RESID 102 (A): 2.498 -0.379 -0.273 1.536 -0.095 -0.123 RESID 103 (A): -1.522 0.084 1.210 -0.004 0.435 -0.340 RESID 104 (I): -2.008 0.110 0.400 0.368 2.489 0.540 RESID 105 (S): -0.827 -0.171 1.078 -0.198 0.397 0.573 RESID 106 (G): 0.897 ----- 0.143 2.559 ----- 0.691 RESID 107 (D): -2.580 -0.104 -0.368 -0.236 -0.192 0.044 RESID 108 (K): -1.303 0.037 -0.612 1.160 -0.740 0.526 RESID 109 (V): 0.405 0.162 -0.809 0.771 -1.290 -0.213 RESID 110 (T): 4.814 0.457 -0.501 -0.446 -0.844 0.243 RESID 111 (F): 1.056 -0.264 0.340 -0.420 -0.932 0.058 RESID 112 (E): -0.394 0.102 0.576 -0.226 2.547 -0.419 RESID 113 (S): -0.597 0.143 2.248 -0.336 0.083 0.145 RESID 114 (C): 2.462 0.515 -1.346 -1.282 19.112 0.130 RESID 115 (N): 0.812 0.408 0.058 -0.515 -0.346 -0.275 RESID 116 (S): -0.203 -0.108 -3.599 1.366 -0.672 0.115 RESID 117 (D): -4.998 -0.033 -0.475 -0.867 0.620 -0.725 RESID 118 (N): -3.126 -0.052 1.456 0.188 -1.227 -0.458 RESID 119 (R): -0.663 -1.257 -2.058 0.601 -0.053 -1.572 RESID 120 (W): -2.250 0.464 -0.543 0.761 1.185 0.316 RESID 121 (I): -2.266 0.408 1.346 -0.181 0.410 -1.354 RESID 122 (C): -4.327 0.456 0.995 -5.740 9.762 0.178 RESID 123 (Q): -1.161 0.201 -0.365 -0.379 1.804 0.426 RESID 124 (K): -0.399 0.159 -0.556 0.916 2.200 -0.064 RESID 125 (E): -5.042 0.389 0.547 -1.394 1.686 -0.161 RESID 126 (L): -4.099 -0.152 -0.187 0.553 -0.355 -0.230 RESID 127 (Y): 4.070 -0.187 1.236 0.454 -3.808 0.252 RESID 128 (H): 8.681 -0.399 1.344 0.618 -1.679 -0.582 RESID 129 (E): 2.353 -0.209 1.447 2.575 -2.841 -0.413 RESID 130 (T): -1.363 -0.544 1.152 -0.043 0.818 -0.227 RESID 131 (L): -3.064 -0.377 1.629 0.898 -3.179 -0.032 RESID 132 (S): 1.935 0.194 1.117 -0.748 0.690 -0.371 RESID 133 (N): 2.757 -0.262 1.210 -0.409 -2.854 -0.566 RESID 134 (Y): 7.839 -0.400 1.674 1.620 -0.550 0.410 RESID 135 (V): 1.949 0.281 -0.964 -1.447 0.338 -0.946 RESID 136 (G): 3.949 ----- -0.580 -1.017 ----- 0.077 RESID 137 (Y): -3.104 0.014 0.331 1.195 0.481 0.030 RESID 138 (G): 2.598 ----- -0.049 0.253 ----- 0.210 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 133 Average Difference: -0.010 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 146 Average Difference: -0.015 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 137 Average Difference: 0.003 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.399 ppm Count: 137 Average Difference: -0.159 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 3.202 ppm Count: 128 Average Difference: -0.846 +/- 3.100 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 133 Average Difference: 0.013 +/- 0.527 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.384 4.384 4.599 -0.215 RESID 2 (A): C 177.184 177.184 177.261 -0.077 RESID 2 (A): CA 52.459 52.459 50.782 1.677 RESID 2 (A): CB 19.488 19.488 21.182 -1.694 RESID 3 (K): N 120.996 120.996 123.886 -2.890 RESID 3 (K): HA 4.319 4.319 4.099 0.220 RESID 3 (K): C 176.038 176.038 176.542 -0.504 RESID 3 (K): CA 56.188 56.188 57.773 -1.585 RESID 3 (K): CB 33.261 33.261 33.047 0.214 RESID 3 (K): H 8.272 8.272 8.669 -0.397 RESID 4 (L): N 124.847 124.847 118.110 6.737 RESID 4 (L): HA 4.396 4.396 4.582 -0.186 RESID 4 (L): C 175.745 175.745 175.823 -0.078 RESID 4 (L): CA 54.792 54.792 53.127 1.665 RESID 4 (L): CB 42.683 42.683 44.317 -1.634 RESID 4 (L): H 8.247 8.247 7.548 0.699 RESID 5 (E): N 120.599 120.599 119.484 1.115 RESID 5 (E): HA 4.519 4.519 4.342 0.177 RESID 5 (E): C 176.076 176.076 175.908 0.168 RESID 5 (E): CA 54.997 54.997 56.060 -1.063 RESID 5 (E): CB 32.353 32.353 30.420 1.933 RESID 5 (E): H 8.093 8.093 8.416 -0.323 RESID 6 (C): N 120.079 120.079 119.414 0.665 RESID 6 (C): HA 4.736 4.736 4.731 0.005 RESID 6 (C): C 172.237 172.237 172.698 -0.461 RESID 6 (C): CA 53.218 53.218 55.489 -2.271 RESID 6 (C): CB 37.445 37.445 27.630 9.815 RESID 6 (C): H 8.750 8.750 8.351 0.399 RESID 7 (P): HA 4.349 4.349 4.434 -0.085 RESID 7 (P): C 176.014 176.014 177.727 -1.713 RESID 7 (P): CA 62.472 62.472 62.604 -0.132 RESID 7 (P): CB 31.201 31.201 32.173 -0.972 RESID 8 (Q): N 120.940 120.940 118.397 2.543 RESID 8 (Q): HA 4.108 4.108 4.079 0.029 RESID 8 (Q): C 176.701 176.701 175.958 0.743 RESID 8 (Q): CA 58.086 58.086 58.336 -0.250 RESID 8 (Q): CB 28.843 28.843 28.679 0.164 RESID 8 (Q): H 8.443 8.443 8.617 -0.174 RESID 9 (D): N 116.982 116.982 119.037 -2.055 RESID 9 (D): HA 4.516 4.516 4.835 -0.319 RESID 9 (D): C 176.201 176.201 175.153 1.048 RESID 9 (D): CA 56.613 56.613 54.511 2.102 RESID 9 (D): CB 39.412 39.412 40.746 -1.334 RESID 9 (D): H 9.023 9.023 8.479 0.544 RESID 10 (W): N 121.568 121.568 117.993 3.575 RESID 10 (W): HA 5.063 5.063 5.219 -0.156 RESID 10 (W): C 175.997 175.997 176.323 -0.326 RESID 10 (W): CA 57.664 57.664 55.888 1.776 RESID 10 (W): CB 29.075 29.075 31.468 -2.393 RESID 10 (W): H 8.440 8.440 7.634 0.806 RESID 11 (L): N 123.195 123.195 123.868 -0.673 RESID 11 (L): HA 4.764 4.764 4.778 -0.014 RESID 11 (L): C 176.837 176.837 176.797 0.040 RESID 11 (L): CA 54.607 54.607 53.801 0.806 RESID 11 (L): CB 44.386 44.386 42.414 1.972 RESID 11 (L): H 9.613 9.613 9.373 0.240 RESID 12 (S): N 116.705 116.705 120.823 -4.118 RESID 12 (S): HA 5.389 5.389 4.642 0.747 RESID 12 (S): C 174.164 174.164 173.764 0.400 RESID 12 (S): CA 57.066 57.066 57.693 -0.627 RESID 12 (S): CB 65.488 65.488 63.715 1.773 RESID 12 (S): H 8.733 8.733 8.888 -0.155 RESID 13 (H): N 123.615 123.615 126.500 -2.885 RESID 13 (H): HA 4.305 4.305 4.444 -0.139 RESID 13 (H): C 173.536 173.536 173.989 -0.453 RESID 13 (H): CA 57.277 57.277 55.485 1.792 RESID 13 (H): CB 31.952 31.952 31.482 0.470 RESID 13 (H): H 8.303 8.303 8.636 -0.333 RESID 14 (R): N 125.609 125.609 123.686 1.923 RESID 14 (R): HA 3.522 3.522 3.611 -0.089 RESID 14 (R): C 175.434 175.434 175.643 -0.209 RESID 14 (R): CA 58.414 58.414 59.278 -0.864 RESID 14 (R): CB 27.782 27.782 28.670 -0.888 RESID 14 (R): H 8.858 8.858 8.867 -0.009 RESID 15 (D): HA 4.763 4.763 4.819 -0.056 RESID 15 (D): C 174.250 174.250 174.960 -0.710 RESID 15 (D): CA 54.485 54.485 52.787 1.698 RESID 15 (D): CB 40.448 40.448 41.476 -1.028 RESID 16 (K): N 118.266 118.266 118.749 -0.483 RESID 16 (K): HA 5.016 5.016 4.950 0.066 RESID 16 (K): C 175.472 175.472 173.901 1.571 RESID 16 (K): CA 55.564 55.564 54.634 0.930 RESID 16 (K): CB 38.305 38.305 37.059 1.246 RESID 16 (K): H 8.289 8.289 7.872 0.417 RESID 17 (C): N 118.232 118.232 119.510 -1.278 RESID 17 (C): HA 5.934 5.934 5.241 0.693 RESID 17 (C): C 174.859 174.859 173.133 1.726 RESID 17 (C): CA 52.547 52.547 57.409 -4.862 RESID 17 (C): CB 43.197 43.197 29.298 13.899 RESID 17 (C): H 8.492 8.492 8.308 0.184 RESID 18 (F): N 121.121 121.121 125.145 -4.024 RESID 18 (F): HA 6.246 6.246 5.756 0.490 RESID 18 (F): C 174.238 174.238 174.795 -0.557 RESID 18 (F): CA 56.427 56.427 55.061 1.366 RESID 18 (F): CB 43.190 43.190 42.319 0.871 RESID 18 (F): H 10.029 10.029 9.328 0.701 RESID 19 (H): N 122.393 122.393 121.473 0.920 RESID 19 (H): HA 4.363 4.363 4.582 -0.219 RESID 19 (H): C 172.933 172.933 172.799 0.134 RESID 19 (H): CA 55.082 55.082 54.826 0.256 RESID 19 (H): CB 30.399 30.399 31.907 -1.508 RESID 19 (H): H 8.624 8.624 9.277 -0.653 RESID 20 (V): N 128.351 128.351 128.913 -0.562 RESID 20 (V): HA 4.191 4.191 3.765 0.426 RESID 20 (V): C 174.971 174.971 174.908 0.063 RESID 20 (V): CA 61.049 61.049 61.863 -0.814 RESID 20 (V): CB 32.109 32.109 31.241 0.868 RESID 20 (V): H 7.880 7.880 8.223 -0.343 RESID 21 (S): N 123.985 123.985 124.712 -0.727 RESID 21 (S): HA 3.904 3.904 4.094 -0.190 RESID 21 (S): C 173.842 173.842 174.402 -0.560 RESID 21 (S): CA 59.417 59.417 58.068 1.349 RESID 21 (S): CB 62.993 62.993 62.375 0.618 RESID 21 (S): H 8.802 8.802 8.230 0.572 RESID 22 (Q): N 118.390 118.390 124.470 -6.080 RESID 22 (Q): HA 4.273 4.273 4.269 0.004 RESID 22 (Q): C 175.650 175.650 174.673 0.977 RESID 22 (Q): CA 55.726 55.726 55.791 -0.065 RESID 22 (Q): CB 30.042 30.042 28.200 1.842 RESID 22 (Q): H 8.866 8.866 8.446 0.420 RESID 23 (V): N 113.258 113.258 111.902 1.356 RESID 23 (V): HA 4.314 4.314 4.414 -0.100 RESID 23 (V): C 172.691 172.691 174.876 -2.185 RESID 23 (V): CA 59.786 59.786 59.096 0.690 RESID 23 (V): CB 34.368 34.368 34.049 0.319 RESID 23 (V): H 6.897 6.897 7.186 -0.289 RESID 24 (S): N 115.205 115.205 118.361 -3.156 RESID 24 (S): HA 4.894 4.894 5.406 -0.512 RESID 24 (S): C 173.846 173.846 173.972 -0.126 RESID 24 (S): CA 56.040 56.040 58.274 -2.234 RESID 24 (S): CB 65.361 65.361 64.865 0.496 RESID 24 (S): H 8.125 8.125 8.548 -0.423 RESID 25 (N): N 122.669 122.669 120.211 2.458 RESID 25 (N): HA 5.088 5.088 5.160 -0.072 RESID 25 (N): C 175.285 175.285 173.892 1.393 RESID 25 (N): CA 53.030 53.030 52.242 0.788 RESID 25 (N): CB 41.535 41.535 42.593 -1.058 RESID 25 (N): H 9.854 9.854 9.354 0.500 RESID 26 (T): N 113.569 113.569 112.073 1.496 RESID 26 (T): HA 5.520 5.520 5.239 0.281 RESID 26 (T): C 174.350 174.350 176.019 -1.669 RESID 26 (T): CA 61.930 61.930 61.442 0.488 RESID 26 (T): CB 70.719 70.719 70.275 0.444 RESID 26 (T): H 9.718 9.718 8.217 1.501 RESID 27 (W): N 121.857 121.857 123.127 -1.270 RESID 27 (W): HA 2.617 2.617 3.175 -0.558 RESID 27 (W): C 177.624 177.624 177.441 0.183 RESID 27 (W): CA 62.651 62.651 62.147 0.504 RESID 27 (W): CB 30.428 30.428 28.983 1.445 RESID 27 (W): H 7.836 7.836 8.602 -0.766 RESID 28 (E): N 114.949 114.949 116.671 -1.722 RESID 28 (E): HA 3.708 3.708 3.519 0.189 RESID 28 (E): C 178.928 178.928 178.521 0.407 RESID 28 (E): CA 59.589 59.589 59.362 0.227 RESID 28 (E): CB 29.480 29.480 29.002 0.478 RESID 28 (E): H 8.827 8.827 8.446 0.381 RESID 29 (E): N 118.462 118.462 120.270 -1.808 RESID 29 (E): HA 3.926 3.926 3.935 -0.009 RESID 29 (E): C 179.587 179.587 178.843 0.744 RESID 29 (E): CA 58.569 58.569 58.681 -0.112 RESID 29 (E): CB 28.133 28.133 29.047 -0.913 RESID 29 (E): H 7.259 7.259 7.489 -0.230 RESID 30 (G): N 112.186 112.186 107.078 5.108 RESID 30 (G): C 173.516 173.516 175.406 -1.890 RESID 30 (G): CA 45.742 45.742 45.933 -0.191 RESID 30 (G): H 7.871 7.871 8.055 -0.184 RESID 31 (L): N 122.216 122.216 122.831 -0.615 RESID 31 (L): HA 3.345 3.345 3.759 -0.414 RESID 31 (L): C 179.828 179.828 178.518 1.310 RESID 31 (L): CA 58.955 58.955 57.257 1.698 RESID 31 (L): CB 41.475 41.475 41.770 -0.295 RESID 31 (L): H 7.610 7.610 7.436 0.174 RESID 32 (V): N 118.301 118.301 117.966 0.335 RESID 32 (V): HA 3.651 3.651 3.806 -0.155 RESID 32 (V): C 179.041 179.041 178.583 0.458 RESID 32 (V): CA 65.867 65.867 65.397 0.470 RESID 32 (V): CB 31.976 31.976 30.570 1.406 RESID 32 (V): H 7.571 7.571 7.878 -0.307 RESID 33 (D): N 123.085 123.085 120.790 2.295 RESID 33 (D): HA 4.377 4.377 4.389 -0.012 RESID 33 (D): C 179.766 179.766 178.615 1.151 RESID 33 (D): CA 58.137 58.137 58.009 0.128 RESID 33 (D): CB 43.435 43.435 40.955 2.480 RESID 33 (D): H 7.924 7.924 7.884 0.040 RESID 34 (C): N 115.181 115.181 117.186 -2.005 RESID 34 (C): HA 4.504 4.504 4.467 0.037 RESID 34 (C): C 177.697 177.697 177.288 0.409 RESID 34 (C): CA 56.070 56.070 61.248 -5.178 RESID 34 (C): CB 34.421 34.421 26.209 8.211 RESID 34 (C): H 8.486 8.486 7.986 0.500 RESID 35 (D): N 123.300 123.300 120.816 2.484 RESID 35 (D): HA 4.754 4.754 4.610 0.144 RESID 35 (D): C 180.457 180.457 179.134 1.323 RESID 35 (D): CA 58.270 58.270 57.904 0.366 RESID 35 (D): CB 42.143 42.143 40.408 1.735 RESID 35 (D): H 8.458 8.458 8.003 0.455 RESID 36 (G): N 107.140 107.140 108.395 -1.255 RESID 36 (G): C 175.345 175.345 175.430 -0.085 RESID 36 (G): CA 46.876 46.876 46.858 0.018 RESID 36 (G): H 8.281 8.281 7.707 0.574 RESID 37 (K): N 119.450 119.450 119.695 -0.245 RESID 37 (K): HA 4.546 4.546 4.506 0.040 RESID 37 (K): C 176.415 176.415 176.194 0.221 RESID 37 (K): CA 55.830 55.830 54.538 1.292 RESID 37 (K): CB 33.754 33.754 32.824 0.930 RESID 37 (K): H 7.587 7.587 7.530 0.057 RESID 38 (G): N 109.781 109.781 107.094 2.687 RESID 38 (G): C 174.144 174.144 173.157 0.987 RESID 38 (G): CA 46.791 46.791 45.333 1.458 RESID 38 (G): H 8.205 8.205 7.874 0.331 RESID 39 (A): N 123.317 123.317 121.126 2.191 RESID 39 (A): HA 5.116 5.116 5.295 -0.179 RESID 39 (A): C 174.817 174.817 175.510 -0.693 RESID 39 (A): CA 50.174 50.174 50.721 -0.547 RESID 39 (A): CB 24.153 24.153 21.798 2.355 RESID 39 (A): H 8.107 8.107 7.923 0.184 RESID 40 (T): N 108.747 108.747 111.220 -2.473 RESID 40 (T): HA 5.080 5.080 4.753 0.327 RESID 40 (T): C 175.723 175.723 173.789 1.934 RESID 40 (T): CA 60.173 60.173 59.562 0.611 RESID 40 (T): CB 72.452 72.452 72.009 0.443 RESID 40 (T): H 8.566 8.566 8.955 -0.389 RESID 41 (L): N 123.750 123.750 124.370 -0.620 RESID 41 (L): HA 5.054 5.054 4.619 0.435 RESID 41 (L): C 177.800 177.800 177.480 0.320 RESID 41 (L): CA 56.676 56.676 55.340 1.336 RESID 41 (L): CB 44.624 44.624 42.877 1.748 RESID 41 (L): H 7.791 7.791 8.611 -0.820 RESID 42 (M): N 116.452 116.452 127.853 -11.401 RESID 42 (M): HA 4.098 4.098 4.362 -0.264 RESID 42 (M): C 174.097 174.097 174.477 -0.380 RESID 42 (M): CA 57.887 57.887 56.173 1.714 RESID 42 (M): CB 34.299 34.299 32.148 2.151 RESID 42 (M): H 7.983 7.983 8.986 -1.003 RESID 43 (L): N 128.106 128.106 128.018 0.088 RESID 43 (L): HA 4.517 4.517 3.893 0.624 RESID 43 (L): C 174.928 174.928 175.037 -0.109 RESID 43 (L): CA 53.533 53.533 52.477 1.056 RESID 43 (L): CB 42.828 42.828 41.249 1.579 RESID 43 (L): H 8.078 8.078 8.471 -0.393 RESID 44 (I): N 118.686 118.686 123.751 -5.065 RESID 44 (I): HA 4.202 4.202 4.065 0.137 RESID 44 (I): C 175.736 175.736 175.745 -0.009 RESID 44 (I): CA 61.051 61.051 61.460 -0.409 RESID 44 (I): CB 38.168 38.168 38.723 -0.555 RESID 44 (I): H 5.273 5.273 7.480 -2.207 RESID 45 (Q): N 127.754 127.754 126.294 1.460 RESID 45 (Q): HA 4.179 4.179 4.196 -0.017 RESID 45 (Q): C 175.402 175.402 175.336 0.066 RESID 45 (Q): CA 57.103 57.103 57.246 -0.143 RESID 45 (Q): CB 30.833 30.833 30.197 0.636 RESID 45 (Q): H 9.722 9.722 8.809 0.913 RESID 46 (D): N 114.490 114.490 112.997 1.493 RESID 46 (D): HA 4.644 4.644 4.826 -0.182 RESID 46 (D): C 175.286 175.286 175.918 -0.632 RESID 46 (D): CA 53.256 53.256 52.406 0.850 RESID 46 (D): CB 42.752 42.752 42.575 0.176 RESID 46 (D): H 7.545 7.545 7.720 -0.175 RESID 47 (Q): N 118.745 118.745 119.268 -0.523 RESID 47 (Q): HA 4.003 4.003 4.061 -0.058 RESID 47 (Q): C 177.858 177.858 177.944 -0.086 RESID 47 (Q): CA 58.995 58.995 59.328 -0.333 RESID 47 (Q): CB 28.468 28.468 28.995 -0.527 RESID 47 (Q): H 8.954 8.954 8.821 0.133 RESID 48 (E): N 121.721 121.721 119.014 2.707 RESID 48 (E): HA 4.082 4.082 4.078 0.004 RESID 48 (E): C 179.073 179.073 179.040 0.033 RESID 48 (E): CA 59.950 59.950 59.474 0.476 RESID 48 (E): CB 28.747 28.747 29.500 -0.753 RESID 48 (E): H 8.532 8.532 8.362 0.170 RESID 49 (E): N 120.709 120.709 119.704 1.005 RESID 49 (E): HA 3.776 3.776 4.315 -0.539 RESID 49 (E): C 177.707 177.707 179.066 -1.359 RESID 49 (E): CA 59.829 59.829 59.053 0.776 RESID 49 (E): CB 30.627 30.627 29.394 1.233 RESID 49 (E): H 8.336 8.336 7.781 0.555 RESID 50 (L): N 118.070 118.070 119.130 -1.060 RESID 50 (L): HA 3.937 3.937 3.906 0.031 RESID 50 (L): C 177.342 177.342 178.980 -1.638 RESID 50 (L): CA 58.275 58.275 57.682 0.593 RESID 50 (L): CB 41.705 41.705 41.500 0.205 RESID 50 (L): H 7.175 7.175 7.559 -0.384 RESID 51 (R): N 117.898 117.898 119.858 -1.960 RESID 51 (R): HA 3.807 3.807 3.959 -0.152 RESID 51 (R): C 177.876 177.876 178.790 -0.914 RESID 51 (R): CA 59.373 59.373 59.693 -0.320 RESID 51 (R): CB 29.928 29.928 30.043 -0.115 RESID 51 (R): H 8.135 8.135 8.107 0.028 RESID 52 (F): N 118.865 118.865 121.146 -2.281 RESID 52 (F): HA 4.128 4.128 4.256 -0.128 RESID 52 (F): C 178.379 178.379 177.273 1.106 RESID 52 (F): CA 61.280 61.280 60.335 0.945 RESID 52 (F): CB 38.514 38.514 39.010 -0.496 RESID 52 (F): H 8.003 8.003 8.023 -0.020 RESID 53 (L): N 122.451 122.451 122.212 0.239 RESID 53 (L): HA 3.404 3.404 3.750 -0.346 RESID 53 (L): C 178.870 178.870 178.967 -0.097 RESID 53 (L): CA 57.296 57.296 57.720 -0.424 RESID 53 (L): CB 41.331 41.331 40.663 0.668 RESID 53 (L): H 7.824 7.824 7.918 -0.094 RESID 54 (L): N 117.828 117.828 118.912 -1.084 RESID 54 (L): HA 3.787 3.787 3.763 0.024 RESID 54 (L): C 179.783 179.783 179.388 0.395 RESID 54 (L): CA 57.933 57.933 58.159 -0.226 RESID 54 (L): CB 40.931 40.931 40.979 -0.048 RESID 54 (L): H 8.361 8.361 8.471 -0.110 RESID 55 (D): N 116.846 116.846 118.426 -1.580 RESID 55 (D): HA 4.377 4.377 4.325 0.052 RESID 55 (D): C 177.824 177.824 177.996 -0.172 RESID 55 (D): CA 56.232 56.232 57.189 -0.957 RESID 55 (D): CB 40.833 40.833 40.755 0.078 RESID 55 (D): H 7.933 7.933 7.667 0.266 RESID 56 (S): N 114.399 114.399 114.604 -0.205 RESID 56 (S): HA 4.122 4.122 4.175 -0.053 RESID 56 (S): C 174.277 174.277 176.306 -2.029 RESID 56 (S): CA 60.677 60.677 60.213 0.464 RESID 56 (S): CB 63.675 63.675 63.806 -0.131 RESID 56 (S): H 7.441 7.441 7.546 -0.105 RESID 57 (I): N 121.159 121.159 122.084 -0.925 RESID 57 (I): HA 3.797 3.797 3.628 0.169 RESID 57 (I): C 175.873 175.873 177.096 -1.223 RESID 57 (I): CA 61.811 61.811 62.506 -0.695 RESID 57 (I): CB 38.566 38.566 37.508 1.058 RESID 57 (I): H 7.378 7.378 8.296 -0.918 RESID 58 (K): N 124.292 124.292 117.548 6.744 RESID 58 (K): HA 4.164 4.164 3.700 0.464 RESID 58 (K): C 177.266 177.266 177.764 -0.498 RESID 58 (K): CA 57.324 57.324 59.081 -1.757 RESID 58 (K): CB 32.290 32.290 30.093 2.197 RESID 58 (K): H 8.218 8.218 7.664 0.554 RESID 59 (E): N 119.807 119.807 118.998 0.809 RESID 59 (E): HA 4.351 4.351 4.187 0.164 RESID 59 (E): C 176.023 176.023 177.291 -1.268 RESID 59 (E): CA 55.914 55.914 58.954 -3.040 RESID 59 (E): CB 28.831 28.831 29.875 -1.044 RESID 59 (E): H 7.761 7.761 8.375 -0.614 RESID 60 (K): N 120.606 120.606 112.119 8.487 RESID 60 (K): HA 4.157 4.157 4.065 0.092 RESID 60 (K): C 176.229 176.229 175.923 0.306 RESID 60 (K): CA 57.008 57.008 58.014 -1.006 RESID 60 (K): CB 32.431 32.431 30.895 1.536 RESID 60 (K): H 8.051 8.051 8.517 -0.466 RESID 61 (Y): N 115.876 115.876 117.511 -1.635 RESID 61 (Y): HA 4.594 4.594 4.392 0.202 RESID 61 (Y): C 175.714 175.714 175.287 0.427 RESID 61 (Y): CA 57.110 57.110 58.218 -1.107 RESID 61 (Y): CB 37.499 37.499 37.515 -0.016 RESID 61 (Y): H 7.756 7.756 8.240 -0.484 RESID 62 (N): N 118.634 118.634 116.114 2.520 RESID 62 (N): HA 4.730 4.730 4.703 0.027 RESID 62 (N): C 173.016 173.016 172.945 0.071 RESID 62 (N): CA 52.654 52.654 51.887 0.767 RESID 62 (N): CB 41.378 41.378 41.895 -0.517 RESID 62 (N): H 7.477 7.477 7.531 -0.054 RESID 63 (S): N 115.211 115.211 115.116 0.095 RESID 63 (S): HA 5.256 5.256 5.280 -0.024 RESID 63 (S): C 172.817 172.817 172.398 0.419 RESID 63 (S): CA 57.506 57.506 56.907 0.599 RESID 63 (S): CB 63.821 63.821 65.566 -1.745 RESID 63 (S): H 8.107 8.107 7.892 0.215 RESID 64 (F): N 118.959 118.959 122.048 -3.089 RESID 64 (F): HA 4.588 4.588 5.036 -0.448 RESID 64 (F): C 175.495 175.495 175.484 0.011 RESID 64 (F): CA 55.442 55.442 55.567 -0.125 RESID 64 (F): CB 42.226 42.226 40.726 1.500 RESID 64 (F): H 8.735 8.735 8.562 0.173 RESID 65 (W): N 124.651 124.651 124.980 -0.329 RESID 65 (W): HA 5.743 5.743 5.005 0.738 RESID 65 (W): C 175.951 175.951 176.818 -0.867 RESID 65 (W): CA 58.078 58.078 58.311 -0.233 RESID 65 (W): CB 32.676 32.676 30.176 2.500 RESID 65 (W): H 10.282 10.282 9.173 1.109 RESID 66 (I): N 109.430 109.430 116.171 -6.741 RESID 66 (I): HA 5.274 5.274 5.159 0.115 RESID 66 (I): C 177.380 177.380 177.436 -0.056 RESID 66 (I): CA 59.598 59.598 58.125 1.473 RESID 66 (I): CB 41.764 41.764 40.710 1.054 RESID 66 (I): H 8.443 8.443 8.795 -0.352 RESID 67 (G): N 111.319 111.319 110.000 1.319 RESID 67 (G): C 172.897 172.897 173.477 -0.580 RESID 67 (G): CA 49.995 49.995 46.005 3.990 RESID 67 (G): H 10.395 10.395 9.239 1.156 RESID 68 (L): N 127.499 127.499 122.078 5.421 RESID 68 (L): HA 4.884 4.884 4.464 0.420 RESID 68 (L): C 173.367 173.367 175.552 -2.185 RESID 68 (L): CA 54.637 54.637 54.008 0.629 RESID 68 (L): CB 46.081 46.081 43.057 3.024 RESID 68 (L): H 8.446 8.446 8.331 0.115 RESID 69 (R): N 124.432 124.432 122.107 2.325 RESID 69 (R): HA 4.910 4.910 4.751 0.159 RESID 69 (R): C 173.026 173.026 173.869 -0.843 RESID 69 (R): CA 55.478 55.478 53.763 1.715 RESID 69 (R): CB 34.344 34.344 33.192 1.152 RESID 69 (R): H 8.479 8.479 8.575 -0.096 RESID 70 (Y): N 128.687 128.687 127.281 1.406 RESID 70 (Y): HA 3.876 3.876 3.867 0.009 RESID 70 (Y): C 175.118 175.118 174.539 0.579 RESID 70 (Y): CA 57.747 57.747 57.072 0.675 RESID 70 (Y): CB 38.231 38.231 38.218 0.013 RESID 70 (Y): H 7.936 7.936 8.333 -0.397 RESID 71 (T): N 120.097 120.097 121.408 -1.311 RESID 71 (T): HA 4.477 4.477 4.265 0.212 RESID 71 (T): C 172.547 172.547 172.882 -0.335 RESID 71 (T): CA 60.631 60.631 60.703 -0.072 RESID 71 (T): CB 71.324 71.324 69.336 1.988 RESID 71 (T): H 7.701 7.701 7.918 -0.217 RESID 72 (L): N 125.241 125.241 126.064 -0.823 RESID 72 (L): HA 4.266 4.266 4.689 -0.423 RESID 72 (L): C 175.916 175.916 174.819 1.097 RESID 72 (L): CA 52.874 52.874 51.518 1.356 RESID 72 (L): CB 41.820 41.820 43.382 -1.562 RESID 72 (L): H 8.487 8.487 8.269 0.218 RESID 73 (P): HA 4.409 4.409 4.571 -0.162 RESID 73 (P): C 176.278 176.278 175.359 0.919 RESID 73 (P): CA 63.549 63.549 62.805 0.744 RESID 73 (P): CB 34.136 34.136 32.551 1.585 RESID 74 (D): N 123.018 123.018 122.302 0.716 RESID 74 (D): HA 4.157 4.157 4.486 -0.329 RESID 74 (D): C 175.592 175.592 175.894 -0.302 RESID 74 (D): CA 56.528 56.528 54.291 2.236 RESID 74 (D): CB 39.688 39.688 42.415 -2.727 RESID 74 (D): H 8.716 8.716 8.109 0.607 RESID 75 (M): N 113.361 113.361 114.939 -1.578 RESID 75 (M): HA 3.319 3.319 3.468 -0.149 RESID 75 (M): C 174.354 174.354 173.764 0.590 RESID 75 (M): CA 56.042 56.042 57.209 -1.167 RESID 75 (M): CB 29.181 29.181 31.293 -2.112 RESID 75 (M): H 8.421 8.421 8.236 0.185 RESID 76 (N): N 112.997 112.997 114.910 -1.913 RESID 76 (N): HA 4.808 4.808 5.203 -0.395 RESID 76 (N): C 173.984 173.984 173.684 0.300 RESID 76 (N): CA 51.283 51.283 52.418 -1.135 RESID 76 (N): CB 41.823 41.823 41.916 -0.093 RESID 76 (N): H 6.883 6.883 7.428 -0.545 RESID 77 (W): N 122.857 122.857 120.872 1.985 RESID 77 (W): HA 4.534 4.534 5.031 -0.497 RESID 77 (W): C 175.329 175.329 175.670 -0.341 RESID 77 (W): CA 57.615 57.615 56.977 0.638 RESID 77 (W): CB 30.117 30.117 29.181 0.936 RESID 77 (W): H 8.766 8.766 9.182 -0.416 RESID 78 (K): N 121.731 121.731 121.536 0.195 RESID 78 (K): HA 4.969 4.969 5.031 -0.062 RESID 78 (K): C 177.225 177.225 175.780 1.445 RESID 78 (K): CA 55.149 55.149 54.806 0.343 RESID 78 (K): CB 36.697 36.697 36.026 0.671 RESID 78 (K): H 8.584 8.584 8.197 0.387 RESID 79 (W): N 124.809 124.809 119.933 4.876 RESID 79 (W): HA 5.677 5.677 5.877 -0.200 RESID 79 (W): C 180.969 180.969 179.401 1.568 RESID 79 (W): CA 56.692 56.692 56.037 0.655 RESID 79 (W): CB 31.944 31.944 30.858 1.086 RESID 79 (W): H 9.045 9.045 8.891 0.154 RESID 80 (I): N 114.947 114.947 118.941 -3.994 RESID 80 (I): HA 4.355 4.355 3.884 0.471 RESID 80 (I): C 175.690 175.690 176.379 -0.689 RESID 80 (I): CA 63.782 63.782 64.327 -0.545 RESID 80 (I): CB 38.284 38.284 37.624 0.660 RESID 80 (I): H 8.493 8.493 8.492 0.001 RESID 81 (N): N 116.185 116.185 118.013 -1.828 RESID 81 (N): HA 4.892 4.892 4.666 0.226 RESID 81 (N): C 176.344 176.344 176.664 -0.320 RESID 81 (N): CA 52.787 52.787 52.882 -0.095 RESID 81 (N): CB 37.778 37.778 38.127 -0.349 RESID 81 (N): H 7.370 7.370 8.242 -0.872 RESID 82 (G): N 108.864 108.864 108.866 -0.002 RESID 82 (G): C 174.321 174.321 174.837 -0.516 RESID 82 (G): CA 45.306 45.306 45.023 0.283 RESID 82 (G): H 8.621 8.621 7.720 0.901 RESID 83 (S): N 116.447 116.447 116.766 -0.319 RESID 83 (S): HA 4.688 4.688 5.075 -0.387 RESID 83 (S): C 174.042 174.042 174.419 -0.377 RESID 83 (S): CA 58.822 58.822 58.059 0.763 RESID 83 (S): CB 64.512 64.512 65.198 -0.686 RESID 83 (S): H 7.894 7.894 8.273 -0.379 RESID 84 (T): N 117.358 117.358 117.717 -0.359 RESID 84 (T): HA 4.628 4.628 4.865 -0.237 RESID 84 (T): C 174.906 174.906 174.521 0.385 RESID 84 (T): CA 62.727 62.727 62.335 0.392 RESID 84 (T): CB 70.047 70.047 70.921 -0.874 RESID 84 (T): H 8.710 8.710 8.267 0.443 RESID 85 (L): N 125.457 125.457 127.398 -1.941 RESID 85 (L): HA 4.419 4.419 4.971 -0.552 RESID 85 (L): C 175.973 175.973 176.186 -0.213 RESID 85 (L): CA 56.168 56.168 55.029 1.139 RESID 85 (L): CB 43.460 43.460 43.427 0.033 RESID 85 (L): H 8.244 8.244 8.205 0.039 RESID 86 (N): N 126.729 126.729 123.205 3.524 RESID 86 (N): HA 5.062 5.062 4.844 0.218 RESID 86 (N): C 176.112 176.112 175.316 0.796 RESID 86 (N): CA 52.243 52.243 52.675 -0.432 RESID 86 (N): CB 38.631 38.631 38.883 -0.252 RESID 86 (N): H 9.042 9.042 8.907 0.135 RESID 87 (S): N 120.386 120.386 120.563 -0.177 RESID 87 (S): HA 4.606 4.606 4.354 0.252 RESID 87 (S): C 174.673 174.673 174.436 0.237 RESID 87 (S): CA 59.908 59.908 59.724 0.184 RESID 87 (S): CB 63.602 63.602 63.246 0.356 RESID 87 (S): H 8.724 8.724 8.627 0.097 RESID 88 (D): N 120.189 120.189 118.924 1.265 RESID 88 (D): HA 4.577 4.577 4.621 -0.044 RESID 88 (D): C 177.211 177.211 177.483 -0.272 RESID 88 (D): CA 55.987 55.987 56.356 -0.369 RESID 88 (D): CB 40.640 40.640 40.981 -0.341 RESID 88 (D): H 8.464 8.464 8.301 0.163 RESID 89 (V): N 118.259 118.259 115.246 3.013 RESID 89 (V): HA 3.987 3.987 3.987 0.000 RESID 89 (V): C 175.071 175.071 175.820 -0.749 RESID 89 (V): CA 64.434 64.434 64.695 -0.261 RESID 89 (V): CB 32.963 32.963 32.402 0.561 RESID 89 (V): H 7.783 7.783 7.375 0.408 RESID 90 (L): N 118.198 118.198 116.126 2.072 RESID 90 (L): HA 4.480 4.480 4.617 -0.137 RESID 90 (L): C 173.881 173.881 175.071 -1.190 RESID 90 (L): CA 54.366 54.366 52.486 1.880 RESID 90 (L): CB 44.266 44.266 45.927 -1.661 RESID 90 (L): H 7.537 7.537 7.361 0.176 RESID 91 (K): N 122.032 122.032 121.189 0.843 RESID 91 (K): HA 4.433 4.433 4.271 0.162 RESID 91 (K): C 175.565 175.565 175.261 0.304 RESID 91 (K): CA 55.175 55.175 57.120 -1.945 RESID 91 (K): CB 33.177 33.177 31.741 1.436 RESID 91 (K): H 8.121 8.121 8.360 -0.239 RESID 92 (I): N 123.168 123.168 124.835 -1.667 RESID 92 (I): HA 4.267 4.267 4.458 -0.191 RESID 92 (I): C 176.136 176.136 174.925 1.211 RESID 92 (I): CA 60.198 60.198 59.707 0.491 RESID 92 (I): CB 39.028 39.028 42.246 -3.219 RESID 92 (I): H 8.086 8.086 8.107 -0.021 RESID 93 (T): N 119.647 119.647 119.853 -0.206 RESID 93 (T): HA 4.487 4.487 4.425 0.062 RESID 93 (T): C 173.748 173.748 175.606 -1.858 RESID 93 (T): CA 61.605 61.605 62.698 -1.093 RESID 93 (T): CB 70.404 70.404 69.427 0.977 RESID 93 (T): H 8.238 8.238 7.913 0.325 RESID 94 (G): N 111.397 111.397 109.489 1.908 RESID 94 (G): C 172.757 172.757 172.923 -0.166 RESID 94 (G): CA 44.714 44.714 45.282 -0.568 RESID 94 (G): H 8.133 8.133 8.266 -0.133 RESID 95 (D): N 119.905 119.905 117.158 2.747 RESID 95 (D): HA 4.743 4.743 4.437 0.306 RESID 95 (D): C 175.600 175.600 174.675 0.925 RESID 95 (D): CA 54.183 54.183 53.360 0.823 RESID 95 (D): CB 41.877 41.877 41.838 0.039 RESID 95 (D): H 8.285 8.285 7.591 0.694 RESID 96 (T): N 115.409 115.409 117.502 -2.093 RESID 96 (T): HA 4.136 4.136 4.345 -0.209 RESID 96 (T): C 173.508 173.508 174.236 -0.728 RESID 96 (T): CA 61.369 61.369 60.559 0.810 RESID 96 (T): CB 69.775 69.775 69.020 0.755 RESID 96 (T): H 7.936 7.936 7.847 0.089 RESID 97 (E): N 123.162 123.162 117.634 5.528 RESID 97 (E): HA 4.224 4.224 3.993 0.231 RESID 97 (E): C 175.455 175.455 175.016 0.439 RESID 97 (E): CA 56.162 56.162 57.820 -1.658 RESID 97 (E): CB 30.688 30.688 28.123 2.565 RESID 97 (E): H 8.186 8.186 8.027 0.159 RESID 98 (N): N 117.342 117.342 116.749 0.593 RESID 98 (N): HA 4.521 4.521 4.815 -0.294 RESID 98 (N): C 174.251 174.251 174.433 -0.182 RESID 98 (N): CA 53.449 53.449 52.271 1.178 RESID 98 (N): CB 40.229 40.229 39.256 0.973 RESID 98 (N): H 7.997 7.997 7.790 0.207 RESID 99 (D): N 120.235 120.235 119.165 1.070 RESID 99 (D): HA 4.593 4.593 4.822 -0.229 RESID 99 (D): C 176.261 176.261 175.563 0.698 RESID 99 (D): CA 55.138 55.138 53.074 2.064 RESID 99 (D): CB 40.395 40.395 41.277 -0.882 RESID 99 (D): H 8.365 8.365 8.407 -0.042 RESID 100 (S): N 116.248 116.248 115.696 0.552 RESID 100 (S): HA 4.990 4.990 4.500 0.490 RESID 100 (S): C 172.411 172.411 173.905 -1.494 RESID 100 (S): CA 59.212 59.212 58.540 0.672 RESID 100 (S): CB 66.127 66.127 64.124 2.003 RESID 100 (S): H 7.862 7.862 7.569 0.293 RESID 101 (C): N 121.559 121.559 120.267 1.292 RESID 101 (C): HA 5.056 5.056 5.388 -0.332 RESID 101 (C): C 172.356 172.356 173.835 -1.479 RESID 101 (C): CA 59.446 59.446 54.771 4.675 RESID 101 (C): CB 45.631 45.631 30.207 15.424 RESID 101 (C): H 9.231 9.231 8.904 0.327 RESID 102 (A): N 124.390 124.390 122.709 1.681 RESID 102 (A): HA 5.380 5.380 5.649 -0.269 RESID 102 (A): C 175.442 175.442 175.729 -0.287 RESID 102 (A): CA 51.627 51.627 50.200 1.427 RESID 102 (A): CB 21.971 21.971 21.757 0.214 RESID 102 (A): H 8.393 8.393 8.601 -0.208 RESID 103 (A): N 120.824 120.824 122.868 -2.044 RESID 103 (A): HA 5.491 5.491 5.443 0.048 RESID 103 (A): C 176.664 176.664 175.563 1.101 RESID 103 (A): CA 50.383 50.383 50.153 0.230 RESID 103 (A): CB 23.012 23.012 22.568 0.444 RESID 103 (A): H 8.859 8.859 9.150 -0.291 RESID 104 (I): N 119.488 119.488 121.933 -2.445 RESID 104 (I): HA 4.618 4.618 4.434 0.184 RESID 104 (I): C 175.968 175.968 175.316 0.652 RESID 104 (I): CA 61.121 61.121 60.675 0.445 RESID 104 (I): CB 40.293 40.293 37.303 2.990 RESID 104 (I): H 9.301 9.301 8.746 0.555 RESID 105 (S): N 121.988 121.988 123.213 -1.225 RESID 105 (S): HA 4.793 4.793 5.305 -0.512 RESID 105 (S): C 175.288 175.288 174.071 1.217 RESID 105 (S): CA 56.729 56.729 56.817 -0.088 RESID 105 (S): CB 64.136 64.136 63.766 0.370 RESID 105 (S): H 8.747 8.747 8.032 0.715 RESID 106 (G): N 117.934 117.934 115.603 2.331 RESID 106 (G): C 173.274 173.274 172.893 0.381 RESID 106 (G): CA 47.861 47.861 44.764 3.097 RESID 106 (G): H 9.283 9.283 8.190 1.093 RESID 107 (D): N 122.936 122.936 122.675 0.261 RESID 107 (D): HA 4.633 4.633 4.730 -0.097 RESID 107 (D): C 174.997 174.997 175.452 -0.455 RESID 107 (D): CA 53.502 53.502 54.261 -0.759 RESID 107 (D): CB 40.928 40.928 40.567 0.361 RESID 107 (D): H 8.420 8.420 8.390 0.030 RESID 108 (K): N 116.770 116.770 118.983 -2.213 RESID 108 (K): HA 4.724 4.724 4.666 0.058 RESID 108 (K): C 173.949 173.949 174.800 -0.851 RESID 108 (K): CA 54.743 54.743 54.154 0.589 RESID 108 (K): CB 35.423 35.423 35.980 -0.557 RESID 108 (K): H 7.764 7.764 7.310 0.454 RESID 109 (V): N 120.190 120.190 119.942 0.248 RESID 109 (V): HA 4.731 4.731 4.371 0.360 RESID 109 (V): C 175.297 175.297 176.048 -0.751 RESID 109 (V): CA 62.009 62.009 61.661 0.348 RESID 109 (V): CB 31.996 31.996 32.659 -0.663 RESID 109 (V): H 8.315 8.315 8.528 -0.213 RESID 110 (T): N 121.358 121.358 115.290 6.068 RESID 110 (T): HA 4.765 4.765 4.286 0.479 RESID 110 (T): C 172.026 172.026 172.664 -0.638 RESID 110 (T): CA 59.150 59.150 59.157 -0.007 RESID 110 (T): CB 71.063 71.063 71.806 -0.743 RESID 110 (T): H 9.253 9.253 8.981 0.272 RESID 111 (F): N 116.390 116.390 116.213 0.177 RESID 111 (F): HA 5.603 5.603 5.785 -0.182 RESID 111 (F): C 174.645 174.645 173.851 0.794 RESID 111 (F): CA 55.962 55.962 55.393 0.569 RESID 111 (F): CB 41.976 41.976 42.567 -0.591 RESID 111 (F): H 7.934 7.934 7.409 0.525 RESID 112 (E): N 119.577 119.577 119.333 0.244 RESID 112 (E): HA 4.920 4.920 4.754 0.166 RESID 112 (E): C 175.303 175.303 174.805 0.498 RESID 112 (E): CA 54.687 54.687 54.459 0.228 RESID 112 (E): CB 34.154 34.154 32.002 2.152 RESID 112 (E): H 9.266 9.266 9.673 -0.407 RESID 113 (S): N 114.911 114.911 115.535 -0.624 RESID 113 (S): HA 4.706 4.706 4.748 -0.042 RESID 113 (S): C 178.063 178.063 175.809 2.254 RESID 113 (S): CA 59.218 59.218 58.179 1.039 RESID 113 (S): CB 63.646 63.646 63.137 0.509 RESID 113 (S): H 8.880 8.880 8.736 0.144 RESID 114 (C): N 125.039 125.039 125.096 -0.057 RESID 114 (C): HA 4.271 4.271 3.686 0.585 RESID 114 (C): C 174.382 174.382 176.006 -1.624 RESID 114 (C): CA 59.652 59.652 60.999 -1.347 RESID 114 (C): CB 45.624 45.624 26.084 19.540 RESID 114 (C): H 9.143 9.143 9.079 0.064 RESID 115 (N): N 116.644 116.644 115.627 1.017 RESID 115 (N): HA 5.076 5.076 4.595 0.481 RESID 115 (N): C 175.268 175.268 175.186 0.082 RESID 115 (N): CA 53.105 53.105 53.586 -0.481 RESID 115 (N): CB 38.085 38.085 38.186 -0.101 RESID 115 (N): H 8.251 8.251 8.425 -0.174 RESID 116 (S): N 117.296 117.296 116.975 0.321 RESID 116 (S): HA 4.509 4.509 4.505 0.004 RESID 116 (S): C 170.342 170.342 174.458 -4.116 RESID 116 (S): CA 59.592 59.592 58.419 1.173 RESID 116 (S): CB 63.948 63.948 64.448 -0.500 RESID 116 (S): H 7.988 7.988 8.176 -0.188 RESID 117 (D): N 119.393 119.393 125.106 -5.713 RESID 117 (D): HA 4.833 4.833 4.971 -0.138 RESID 117 (D): C 174.981 174.981 175.975 -0.994 RESID 117 (D): CA 53.331 53.331 54.504 -1.173 RESID 117 (D): CB 41.632 41.632 40.871 0.761 RESID 117 (D): H 8.027 8.027 8.743 -0.716 RESID 118 (N): N 121.127 121.127 124.613 -3.486 RESID 118 (N): HA 4.940 4.940 4.986 -0.046 RESID 118 (N): C 176.169 176.169 174.352 1.817 RESID 118 (N): CA 52.074 52.074 52.172 -0.098 RESID 118 (N): CB 41.232 41.232 42.448 -1.216 RESID 118 (N): H 8.634 8.634 8.923 -0.289 RESID 119 (R): N 118.108 118.108 118.770 -0.662 RESID 119 (R): HA 4.491 4.491 5.892 -1.401 RESID 119 (R): C 174.125 174.125 176.318 -2.193 RESID 119 (R): CA 56.668 56.668 55.476 1.192 RESID 119 (R): CB 32.343 32.343 32.477 -0.134 RESID 119 (R): H 6.943 6.943 8.758 -1.815 RESID 120 (W): N 113.700 113.700 115.991 -2.291 RESID 120 (W): HA 5.725 5.725 5.555 0.170 RESID 120 (W): C 173.109 173.109 173.713 -0.604 RESID 120 (W): CA 57.648 57.648 56.557 1.091 RESID 120 (W): CB 33.071 33.071 32.460 0.611 RESID 120 (W): H 8.511 8.511 8.339 0.172 RESID 121 (I): N 117.255 117.255 120.446 -3.191 RESID 121 (I): HA 5.338 5.338 4.823 0.515 RESID 121 (I): C 176.617 176.617 175.302 1.315 RESID 121 (I): CA 59.430 59.430 59.443 -0.013 RESID 121 (I): CB 41.408 41.408 40.346 1.062 RESID 121 (I): H 7.551 7.551 8.848 -1.297 RESID 122 (C): N 122.116 122.116 126.894 -4.778 RESID 122 (C): HA 6.004 6.004 5.387 0.617 RESID 122 (C): C 174.897 174.897 174.100 0.797 RESID 122 (C): CA 51.576 51.576 57.695 -6.119 RESID 122 (C): CB 39.418 39.418 28.453 10.965 RESID 122 (C): H 9.449 9.449 8.994 0.455 RESID 123 (Q): N 118.635 118.635 121.607 -2.972 RESID 123 (Q): HA 6.227 6.227 6.055 0.172 RESID 123 (Q): C 174.014 174.014 174.588 -0.574 RESID 123 (Q): CA 53.829 53.829 53.916 -0.087 RESID 123 (Q): CB 34.972 34.972 33.034 1.938 RESID 123 (Q): H 10.073 10.073 9.631 0.442 RESID 124 (K): N 121.677 121.677 122.222 -0.545 RESID 124 (K): HA 4.839 4.839 4.678 0.161 RESID 124 (K): C 174.809 174.809 175.342 -0.533 RESID 124 (K): CA 55.403 55.403 54.593 0.810 RESID 124 (K): CB 37.577 37.577 35.200 2.377 RESID 124 (K): H 9.115 9.115 9.075 0.040 RESID 125 (E): N 122.487 122.487 127.235 -4.748 RESID 125 (E): HA 4.575 4.575 4.211 0.364 RESID 125 (E): C 176.057 176.057 175.645 0.412 RESID 125 (E): CA 56.021 56.021 57.219 -1.198 RESID 125 (E): CB 31.152 31.152 29.580 1.572 RESID 125 (E): H 8.695 8.695 8.937 -0.242 RESID 126 (L): N 123.898 123.898 128.848 -4.950 RESID 126 (L): HA 4.139 4.139 4.192 -0.053 RESID 126 (L): C 176.479 176.479 176.621 -0.142 RESID 126 (L): CA 55.583 55.583 55.475 0.108 RESID 126 (L): CB 42.625 42.625 42.778 -0.153 RESID 126 (L): H 8.332 8.332 8.383 -0.051 RESID 127 (Y): N 118.052 118.052 113.159 4.893 RESID 127 (Y): HA 4.529 4.529 4.451 0.078 RESID 127 (Y): C 175.072 175.072 173.596 1.476 RESID 127 (Y): CA 57.486 57.486 56.954 0.532 RESID 127 (Y): CB 38.869 38.869 42.332 -3.463 RESID 127 (Y): H 8.028 8.028 7.737 0.291 RESID 128 (H): N 120.723 120.723 116.213 4.510 RESID 128 (H): HA 4.584 4.584 4.871 -0.287 RESID 128 (H): C 174.487 174.487 173.666 0.821 RESID 128 (H): CA 55.688 55.688 54.756 0.932 RESID 128 (H): CB 30.515 30.515 32.597 -2.082 RESID 128 (H): H 8.014 8.014 8.295 -0.281 RESID 129 (E): N 122.855 122.855 119.147 3.708 RESID 129 (E): HA 4.284 4.284 4.793 -0.509 RESID 129 (E): C 176.492 176.492 174.958 1.534 RESID 129 (E): CA 56.817 56.817 55.230 1.587 RESID 129 (E): CB 30.472 30.472 33.517 -3.045 RESID 129 (E): H 8.424 8.424 8.743 -0.319 RESID 130 (T): N 116.228 116.228 116.560 -0.332 RESID 130 (T): HA 4.339 4.339 4.598 -0.259 RESID 130 (T): C 174.589 174.589 173.125 1.464 RESID 130 (T): CA 62.205 62.205 61.779 0.426 RESID 130 (T): CB 69.939 69.939 69.824 0.115 RESID 130 (T): H 8.311 8.311 8.596 -0.285 RESID 131 (L): N 124.856 124.856 126.600 -1.744 RESID 131 (L): HA 4.410 4.410 4.580 -0.170 RESID 131 (L): C 177.438 177.438 174.896 2.542 RESID 131 (L): CA 55.362 55.362 54.800 0.562 RESID 131 (L): CB 42.356 42.356 43.892 -1.536 RESID 131 (L): H 8.294 8.294 8.589 -0.295 RESID 132 (S): N 116.127 116.127 113.707 2.420 RESID 132 (S): HA 4.397 4.397 4.330 0.067 RESID 132 (S): C 174.250 174.250 173.197 1.053 RESID 132 (S): CA 58.571 58.571 58.808 -0.237 RESID 132 (S): CB 63.862 63.862 63.072 0.790 RESID 132 (S): H 8.255 8.255 8.606 -0.351 RESID 133 (N): N 120.181 120.181 120.369 -0.188 RESID 133 (N): HA 4.692 4.692 4.937 -0.245 RESID 133 (N): C 174.658 174.658 174.110 0.548 RESID 133 (N): CA 53.339 53.339 54.312 -0.973 RESID 133 (N): CB 38.838 38.838 40.444 -1.606 RESID 133 (N): H 8.293 8.293 8.689 -0.396 RESID 134 (Y): N 120.605 120.605 111.951 8.654 RESID 134 (Y): HA 4.573 4.573 4.728 -0.155 RESID 134 (Y): C 175.726 175.726 173.942 1.784 RESID 134 (Y): CA 58.149 58.149 57.414 0.735 RESID 134 (Y): CB 38.845 38.845 38.983 -0.138 RESID 134 (Y): H 8.067 8.067 7.477 0.590 RESID 135 (V): N 122.466 122.466 120.038 2.428 RESID 135 (V): HA 4.047 4.047 4.120 -0.073 RESID 135 (V): C 176.130 176.130 175.934 0.196 RESID 135 (V): CA 62.546 62.546 61.740 0.806 RESID 135 (V): CB 32.778 32.778 33.516 -0.738 RESID 135 (V): H 7.952 7.952 8.730 -0.778 RESID 136 (G): N 111.336 111.336 104.368 6.968 RESID 136 (G): C 173.652 173.652 174.637 -0.985 RESID 136 (G): CA 45.218 45.218 44.696 0.522 RESID 136 (G): H 7.915 7.915 7.355 0.560 RESID 137 (Y): N 119.801 119.801 119.802 -0.001 RESID 137 (Y): HA 4.564 4.564 4.068 0.496 RESID 137 (Y): C 176.375 176.375 177.455 -1.080 RESID 137 (Y): CA 58.168 58.168 59.983 -1.815 RESID 137 (Y): CB 38.925 38.925 36.389 2.536 RESID 137 (Y): H 7.994 7.994 8.340 -0.346 RESID 138 (G): N 110.979 110.979 107.658 3.321 RESID 138 (G): C 173.159 173.159 174.375 -1.216 RESID 138 (G): CA 45.375 45.375 46.388 -1.013 RESID 138 (G): H 8.345 8.345 8.053 0.292 N HA C CA CB H RESID 3 (K): -2.890 0.220 -0.504 -1.585 0.214 -0.397 RESID 4 (L): 6.737 -0.186 -0.078 1.665 -1.634 0.699 RESID 5 (E): 1.115 0.177 0.168 -1.063 1.933 -0.323 RESID 6 (C): 0.665 0.005 -0.461 -2.271 9.815 0.399 RESID 7 (P): ----- -0.085 -1.713 -0.132 -0.972 ----- RESID 8 (Q): 2.543 0.029 0.743 -0.250 0.164 -0.174 RESID 9 (D): -2.055 -0.319 1.048 2.102 -1.334 0.544 RESID 10 (W): 3.575 -0.156 -0.326 1.776 -2.393 0.806 RESID 11 (L): -0.673 -0.014 0.040 0.806 1.972 0.240 RESID 12 (S): -4.118 0.747 0.400 -0.627 1.773 -0.155 RESID 13 (H): -2.885 -0.139 -0.453 1.792 0.470 -0.333 RESID 14 (R): 1.923 -0.089 -0.209 -0.864 -0.888 -0.009 RESID 15 (D): ----- -0.056 -0.710 1.698 -1.028 ----- RESID 16 (K): -0.483 0.066 1.571 0.930 1.246 0.417 RESID 17 (C): -1.278 0.693 1.726 -4.862 13.899 0.184 RESID 18 (F): -4.024 0.490 -0.557 1.366 0.871 0.701 RESID 19 (H): 0.920 -0.219 0.134 0.256 -1.508 -0.653 RESID 20 (V): -0.562 0.426 0.063 -0.814 0.868 -0.343 RESID 21 (S): -0.727 -0.190 -0.560 1.349 0.618 0.572 RESID 22 (Q): -6.080 0.004 0.977 -0.065 1.842 0.420 RESID 23 (V): 1.356 -0.100 -2.185 0.690 0.319 -0.289 RESID 24 (S): -3.156 -0.512 -0.126 -2.234 0.496 -0.423 RESID 25 (N): 2.458 -0.072 1.393 0.788 -1.058 0.500 RESID 26 (T): 1.496 0.281 -1.669 0.488 0.444 1.501 RESID 27 (W): -1.270 -0.558 0.183 0.504 1.445 -0.766 RESID 28 (E): -1.722 0.189 0.407 0.227 0.478 0.381 RESID 29 (E): -1.808 -0.009 0.744 -0.112 -0.913 -0.230 RESID 30 (G): 5.108 ----- -1.890 -0.191 ----- -0.184 RESID 31 (L): -0.615 -0.414 1.310 1.698 -0.295 0.174 RESID 32 (V): 0.335 -0.155 0.458 0.470 1.406 -0.307 RESID 33 (D): 2.295 -0.012 1.151 0.128 2.480 0.040 RESID 34 (C): -2.005 0.037 0.409 -5.178 8.211 0.500 RESID 35 (D): 2.484 0.144 1.323 0.366 1.735 0.455 RESID 36 (G): -1.255 ----- -0.085 0.018 ----- 0.574 RESID 37 (K): -0.245 0.040 0.221 1.292 0.930 0.057 RESID 38 (G): 2.687 ----- 0.987 1.458 ----- 0.331 RESID 39 (A): 2.191 -0.179 -0.693 -0.547 2.355 0.184 RESID 40 (T): -2.473 0.327 1.934 0.611 0.443 -0.389 RESID 41 (L): -0.620 0.435 0.320 1.336 1.748 -0.820 RESID 42 (M): -11.401 -0.264 -0.380 1.714 2.151 -1.003 RESID 43 (L): 0.088 0.624 -0.109 1.056 1.579 -0.393 RESID 44 (I): -5.065 0.137 -0.009 -0.409 -0.555 -2.207 RESID 45 (Q): 1.460 -0.017 0.066 -0.143 0.636 0.913 RESID 46 (D): 1.493 -0.182 -0.632 0.850 0.176 -0.175 RESID 47 (Q): -0.523 -0.058 -0.086 -0.333 -0.527 0.133 RESID 48 (E): 2.707 0.004 0.033 0.476 -0.753 0.170 RESID 49 (E): 1.005 -0.539 -1.359 0.776 1.233 0.555 RESID 50 (L): -1.060 0.031 -1.638 0.593 0.205 -0.384 RESID 51 (R): -1.960 -0.152 -0.914 -0.320 -0.115 0.028 RESID 52 (F): -2.281 -0.128 1.106 0.945 -0.496 -0.020 RESID 53 (L): 0.239 -0.346 -0.097 -0.424 0.668 -0.094 RESID 54 (L): -1.084 0.024 0.395 -0.226 -0.048 -0.110 RESID 55 (D): -1.580 0.052 -0.172 -0.957 0.078 0.266 RESID 56 (S): -0.205 -0.053 -2.029 0.464 -0.131 -0.105 RESID 57 (I): -0.925 0.169 -1.223 -0.695 1.058 -0.918 RESID 58 (K): 6.744 0.464 -0.498 -1.757 2.197 0.554 RESID 59 (E): 0.809 0.164 -1.268 -3.040 -1.044 -0.614 RESID 60 (K): 8.487 0.092 0.306 -1.006 1.536 -0.466 RESID 61 (Y): -1.635 0.202 0.427 -1.107 -0.016 -0.484 RESID 62 (N): 2.520 0.027 0.071 0.767 -0.517 -0.054 RESID 63 (S): 0.095 -0.024 0.419 0.599 -1.745 0.215 RESID 64 (F): -3.089 -0.448 0.011 -0.125 1.500 0.173 RESID 65 (W): -0.329 0.738 -0.867 -0.233 2.500 1.109 RESID 66 (I): -6.741 0.115 -0.056 1.473 1.054 -0.352 RESID 67 (G): 1.319 ----- -0.580 3.990 ----- 1.156 RESID 68 (L): 5.421 0.420 -2.185 0.629 3.024 0.115 RESID 69 (R): 2.325 0.159 -0.843 1.715 1.152 -0.096 RESID 70 (Y): 1.406 0.009 0.579 0.675 0.013 -0.397 RESID 71 (T): -1.311 0.212 -0.335 -0.072 1.988 -0.217 RESID 72 (L): -0.823 -0.423 1.097 1.356 -1.562 0.218 RESID 73 (P): ----- -0.162 0.919 0.744 1.585 ----- RESID 74 (D): 0.716 -0.329 -0.302 2.236 -2.727 0.607 RESID 75 (M): -1.578 -0.149 0.590 -1.167 -2.112 0.185 RESID 76 (N): -1.913 -0.395 0.300 -1.135 -0.093 -0.545 RESID 77 (W): 1.985 -0.497 -0.341 0.638 0.936 -0.416 RESID 78 (K): 0.195 -0.062 1.445 0.343 0.671 0.387 RESID 79 (W): 4.876 -0.200 1.568 0.655 1.086 0.154 RESID 80 (I): -3.994 0.471 -0.689 -0.545 0.660 0.001 RESID 81 (N): -1.828 0.226 -0.320 -0.095 -0.349 -0.872 RESID 82 (G): -0.002 ----- -0.516 0.283 ----- 0.901 RESID 83 (S): -0.319 -0.387 -0.377 0.763 -0.686 -0.379 RESID 84 (T): -0.359 -0.237 0.385 0.392 -0.874 0.443 RESID 85 (L): -1.941 -0.552 -0.213 1.139 0.033 0.039 RESID 86 (N): 3.524 0.218 0.796 -0.432 -0.252 0.135 RESID 87 (S): -0.177 0.252 0.237 0.184 0.356 0.097 RESID 88 (D): 1.265 -0.044 -0.272 -0.369 -0.341 0.163 RESID 89 (V): 3.013 0.000 -0.749 -0.261 0.561 0.408 RESID 90 (L): 2.072 -0.137 -1.190 1.880 -1.661 0.176 RESID 91 (K): 0.843 0.162 0.304 -1.945 1.436 -0.239 RESID 92 (I): -1.667 -0.191 1.211 0.491 -3.219 -0.021 RESID 93 (T): -0.206 0.062 -1.858 -1.093 0.977 0.325 RESID 94 (G): 1.908 ----- -0.166 -0.568 ----- -0.133 RESID 95 (D): 2.747 0.306 0.925 0.823 0.039 0.694 RESID 96 (T): -2.093 -0.209 -0.728 0.810 0.755 0.089 RESID 97 (E): 5.528 0.231 0.439 -1.658 2.565 0.159 RESID 98 (N): 0.593 -0.294 -0.182 1.178 0.973 0.207 RESID 99 (D): 1.070 -0.229 0.698 2.064 -0.882 -0.042 RESID 100 (S): 0.552 0.490 -1.494 0.672 2.003 0.293 RESID 101 (C): 1.292 -0.332 -1.479 4.675 15.424 0.327 RESID 102 (A): 1.681 -0.269 -0.287 1.427 0.214 -0.208 RESID 103 (A): -2.044 0.048 1.101 0.230 0.444 -0.291 RESID 104 (I): -2.445 0.184 0.652 0.445 2.990 0.555 RESID 105 (S): -1.225 -0.512 1.217 -0.088 0.370 0.715 RESID 106 (G): 2.331 ----- 0.381 3.097 ----- 1.093 RESID 107 (D): 0.261 -0.097 -0.455 -0.759 0.361 0.030 RESID 108 (K): -2.213 0.058 -0.851 0.589 -0.557 0.454 RESID 109 (V): 0.248 0.360 -0.751 0.348 -0.663 -0.213 RESID 110 (T): 6.068 0.479 -0.638 -0.007 -0.743 0.272 RESID 111 (F): 0.177 -0.182 0.794 0.569 -0.591 0.525 RESID 112 (E): 0.244 0.166 0.498 0.228 2.152 -0.407 RESID 113 (S): -0.624 -0.042 2.254 1.039 0.509 0.144 RESID 114 (C): -0.057 0.585 -1.624 -1.347 19.540 0.064 RESID 115 (N): 1.017 0.481 0.082 -0.481 -0.101 -0.174 RESID 116 (S): 0.321 0.004 -4.116 1.173 -0.500 -0.188 RESID 117 (D): -5.713 -0.138 -0.994 -1.173 0.761 -0.716 RESID 118 (N): -3.486 -0.046 1.817 -0.098 -1.216 -0.289 RESID 119 (R): -0.662 -1.401 -2.193 1.192 -0.134 -1.815 RESID 120 (W): -2.291 0.170 -0.604 1.091 0.611 0.172 RESID 121 (I): -3.191 0.515 1.315 -0.013 1.062 -1.297 RESID 122 (C): -4.778 0.617 0.797 -6.119 10.965 0.455 RESID 123 (Q): -2.972 0.172 -0.574 -0.087 1.938 0.442 RESID 124 (K): -0.545 0.161 -0.533 0.810 2.377 0.040 RESID 125 (E): -4.748 0.364 0.412 -1.198 1.572 -0.242 RESID 126 (L): -4.950 -0.053 -0.142 0.108 -0.153 -0.051 RESID 127 (Y): 4.893 0.078 1.476 0.532 -3.463 0.291 RESID 128 (H): 4.510 -0.287 0.821 0.932 -2.082 -0.281 RESID 129 (E): 3.708 -0.509 1.534 1.587 -3.045 -0.319 RESID 130 (T): -0.332 -0.259 1.464 0.426 0.115 -0.285 RESID 131 (L): -1.744 -0.170 2.542 0.562 -1.536 -0.295 RESID 132 (S): 2.420 0.067 1.053 -0.237 0.790 -0.351 RESID 133 (N): -0.188 -0.245 0.548 -0.973 -1.606 -0.396 RESID 134 (Y): 8.654 -0.155 1.784 0.735 -0.138 0.590 RESID 135 (V): 2.428 -0.073 0.196 0.806 -0.738 -0.778 RESID 136 (G): 6.968 ----- -0.985 0.522 ----- 0.560 RESID 137 (Y): -0.001 0.496 -1.080 -1.815 2.536 -0.346 RESID 138 (G): 3.321 ----- -1.216 -1.013 ----- 0.292 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 133 Average Difference: -0.107 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 146 Average Difference: -0.008 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 137 Average Difference: 0.005 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.419 ppm Count: 137 Average Difference: -0.187 +/- 1.411 ppm DATA CS_STAT_INFO CB RMS: 3.220 ppm Count: 128 Average Difference: -0.848 +/- 3.118 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 133 Average Difference: -0.017 +/- 0.531 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.384 4.384 4.465 -0.081 RESID 2 (A): C 177.184 177.184 177.712 -0.528 RESID 2 (A): CA 52.459 52.459 52.424 0.035 RESID 2 (A): CB 19.488 19.488 19.363 0.125 RESID 3 (K): N 120.996 120.996 122.217 -1.221 RESID 3 (K): HA 4.319 4.319 4.138 0.181 RESID 3 (K): C 176.038 176.038 174.213 1.825 RESID 3 (K): CA 56.188 56.188 56.735 -0.547 RESID 3 (K): CB 33.261 33.261 32.247 1.014 RESID 3 (K): H 8.272 8.272 8.590 -0.318 RESID 4 (L): N 124.847 124.847 125.194 -0.347 RESID 4 (L): HA 4.396 4.396 4.404 -0.008 RESID 4 (L): C 175.745 175.745 176.210 -0.465 RESID 4 (L): CA 54.792 54.792 52.973 1.819 RESID 4 (L): CB 42.683 42.683 43.543 -0.860 RESID 4 (L): H 8.247 8.247 8.169 0.078 RESID 5 (E): N 120.599 120.599 118.661 1.938 RESID 5 (E): HA 4.519 4.519 4.467 0.052 RESID 5 (E): C 176.076 176.076 175.367 0.709 RESID 5 (E): CA 54.997 54.997 55.660 -0.662 RESID 5 (E): CB 32.353 32.353 31.668 0.685 RESID 5 (E): H 8.093 8.093 8.321 -0.228 RESID 6 (C): N 120.079 120.079 118.136 1.943 RESID 6 (C): HA 4.736 4.736 4.701 0.035 RESID 6 (C): C 172.237 172.237 172.403 -0.166 RESID 6 (C): CA 53.218 53.218 55.642 -2.424 RESID 6 (C): CB 37.445 37.445 27.283 10.162 RESID 6 (C): H 8.750 8.750 8.327 0.423 RESID 7 (P): HA 4.349 4.349 4.422 -0.073 RESID 7 (P): C 176.014 176.014 177.868 -1.854 RESID 7 (P): CA 62.472 62.472 62.704 -0.232 RESID 7 (P): CB 31.201 31.201 32.159 -0.958 RESID 8 (Q): N 120.940 120.940 119.142 1.798 RESID 8 (Q): HA 4.108 4.108 4.048 0.060 RESID 8 (Q): C 176.701 176.701 176.019 0.682 RESID 8 (Q): CA 58.086 58.086 58.550 -0.465 RESID 8 (Q): CB 28.843 28.843 28.555 0.288 RESID 8 (Q): H 8.443 8.443 8.665 -0.222 RESID 9 (D): N 116.982 116.982 118.442 -1.460 RESID 9 (D): HA 4.516 4.516 4.759 -0.243 RESID 9 (D): C 176.201 176.201 175.913 0.288 RESID 9 (D): CA 56.613 56.613 54.638 1.975 RESID 9 (D): CB 39.412 39.412 40.816 -1.404 RESID 9 (D): H 9.023 9.023 8.454 0.569 RESID 10 (W): N 121.568 121.568 118.705 2.863 RESID 10 (W): HA 5.063 5.063 4.957 0.106 RESID 10 (W): C 175.997 175.997 176.517 -0.520 RESID 10 (W): CA 57.664 57.664 56.966 0.698 RESID 10 (W): CB 29.075 29.075 30.566 -1.491 RESID 10 (W): H 8.440 8.440 7.715 0.725 RESID 11 (L): N 123.195 123.195 124.051 -0.856 RESID 11 (L): HA 4.764 4.764 4.881 -0.117 RESID 11 (L): C 176.837 176.837 175.899 0.938 RESID 11 (L): CA 54.607 54.607 53.463 1.144 RESID 11 (L): CB 44.386 44.386 44.877 -0.491 RESID 11 (L): H 9.613 9.613 9.403 0.210 RESID 12 (S): N 116.705 116.705 122.842 -6.137 RESID 12 (S): HA 5.389 5.389 4.722 0.667 RESID 12 (S): C 174.164 174.164 173.604 0.560 RESID 12 (S): CA 57.066 57.066 57.703 -0.637 RESID 12 (S): CB 65.488 65.488 64.143 1.345 RESID 12 (S): H 8.733 8.733 8.855 -0.122 RESID 13 (H): N 123.615 123.615 125.994 -2.379 RESID 13 (H): HA 4.305 4.305 4.267 0.038 RESID 13 (H): C 173.536 173.536 174.226 -0.690 RESID 13 (H): CA 57.277 57.277 55.920 1.357 RESID 13 (H): CB 31.952 31.952 31.619 0.333 RESID 13 (H): H 8.303 8.303 8.666 -0.363 RESID 14 (R): N 125.609 125.609 124.996 0.613 RESID 14 (R): HA 3.522 3.522 3.691 -0.169 RESID 14 (R): C 175.434 175.434 175.623 -0.189 RESID 14 (R): CA 58.414 58.414 58.483 -0.070 RESID 14 (R): CB 27.782 27.782 28.352 -0.570 RESID 14 (R): H 8.858 8.858 8.667 0.191 RESID 15 (D): HA 4.763 4.763 4.878 -0.115 RESID 15 (D): C 174.250 174.250 174.676 -0.426 RESID 15 (D): CA 54.485 54.485 53.698 0.787 RESID 15 (D): CB 40.448 40.448 42.396 -1.948 RESID 16 (K): N 118.266 118.266 118.552 -0.286 RESID 16 (K): HA 5.016 5.016 4.791 0.225 RESID 16 (K): C 175.472 175.472 173.718 1.754 RESID 16 (K): CA 55.564 55.564 54.934 0.630 RESID 16 (K): CB 38.305 38.305 37.200 1.105 RESID 16 (K): H 8.289 8.289 7.989 0.300 RESID 17 (C): N 118.232 118.232 119.113 -0.881 RESID 17 (C): HA 5.934 5.934 5.116 0.818 RESID 17 (C): C 174.859 174.859 173.135 1.724 RESID 17 (C): CA 52.547 52.547 57.509 -4.962 RESID 17 (C): CB 43.197 43.197 29.240 13.957 RESID 17 (C): H 8.492 8.492 8.359 0.133 RESID 18 (F): N 121.121 121.121 124.716 -3.595 RESID 18 (F): HA 6.246 6.246 5.782 0.464 RESID 18 (F): C 174.238 174.238 174.689 -0.451 RESID 18 (F): CA 56.427 56.427 54.578 1.849 RESID 18 (F): CB 43.190 43.190 42.261 0.929 RESID 18 (F): H 10.029 10.029 9.496 0.533 RESID 19 (H): N 122.393 122.393 121.033 1.360 RESID 19 (H): HA 4.363 4.363 4.512 -0.149 RESID 19 (H): C 172.933 172.933 172.644 0.289 RESID 19 (H): CA 55.082 55.082 54.592 0.490 RESID 19 (H): CB 30.399 30.399 32.368 -1.969 RESID 19 (H): H 8.624 8.624 9.160 -0.536 RESID 20 (V): N 128.351 128.351 128.666 -0.315 RESID 20 (V): HA 4.191 4.191 3.816 0.375 RESID 20 (V): C 174.971 174.971 175.084 -0.113 RESID 20 (V): CA 61.049 61.049 61.664 -0.615 RESID 20 (V): CB 32.109 32.109 30.590 1.519 RESID 20 (V): H 7.880 7.880 8.111 -0.231 RESID 21 (S): N 123.985 123.985 124.292 -0.307 RESID 21 (S): HA 3.904 3.904 4.168 -0.264 RESID 21 (S): C 173.842 173.842 174.395 -0.553 RESID 21 (S): CA 59.417 59.417 57.932 1.485 RESID 21 (S): CB 62.993 62.993 62.517 0.475 RESID 21 (S): H 8.802 8.802 8.194 0.608 RESID 22 (Q): N 118.390 118.390 124.755 -6.365 RESID 22 (Q): HA 4.273 4.273 4.278 -0.005 RESID 22 (Q): C 175.650 175.650 174.715 0.935 RESID 22 (Q): CA 55.726 55.726 55.932 -0.206 RESID 22 (Q): CB 30.042 30.042 28.602 1.440 RESID 22 (Q): H 8.866 8.866 8.525 0.341 RESID 23 (V): N 113.258 113.258 111.497 1.761 RESID 23 (V): HA 4.314 4.314 4.441 -0.127 RESID 23 (V): C 172.691 172.691 175.190 -2.499 RESID 23 (V): CA 59.786 59.786 59.350 0.436 RESID 23 (V): CB 34.368 34.368 34.300 0.069 RESID 23 (V): H 6.897 6.897 7.168 -0.271 RESID 24 (S): N 115.205 115.205 119.285 -4.080 RESID 24 (S): HA 4.894 4.894 5.374 -0.480 RESID 24 (S): C 173.846 173.846 174.227 -0.381 RESID 24 (S): CA 56.040 56.040 58.354 -2.314 RESID 24 (S): CB 65.361 65.361 65.025 0.336 RESID 24 (S): H 8.125 8.125 8.411 -0.286 RESID 25 (N): N 122.669 122.669 120.915 1.754 RESID 25 (N): HA 5.088 5.088 5.336 -0.248 RESID 25 (N): C 175.285 175.285 174.200 1.085 RESID 25 (N): CA 53.030 53.030 52.344 0.686 RESID 25 (N): CB 41.535 41.535 42.815 -1.280 RESID 25 (N): H 9.854 9.854 9.515 0.339 RESID 26 (T): N 113.569 113.569 112.443 1.126 RESID 26 (T): HA 5.520 5.520 5.403 0.117 RESID 26 (T): C 174.350 174.350 175.636 -1.286 RESID 26 (T): CA 61.930 61.930 60.702 1.228 RESID 26 (T): CB 70.719 70.719 70.648 0.071 RESID 26 (T): H 9.718 9.718 9.271 0.447 RESID 27 (W): N 121.857 121.857 123.578 -1.721 RESID 27 (W): HA 2.617 2.617 3.185 -0.568 RESID 27 (W): C 177.624 177.624 177.478 0.146 RESID 27 (W): CA 62.651 62.651 62.255 0.396 RESID 27 (W): CB 30.428 30.428 29.043 1.385 RESID 27 (W): H 7.836 7.836 8.487 -0.651 RESID 28 (E): N 114.949 114.949 116.046 -1.097 RESID 28 (E): HA 3.708 3.708 3.550 0.158 RESID 28 (E): C 178.928 178.928 178.535 0.393 RESID 28 (E): CA 59.589 59.589 59.302 0.287 RESID 28 (E): CB 29.480 29.480 29.077 0.403 RESID 28 (E): H 8.827 8.827 8.606 0.221 RESID 29 (E): N 118.462 118.462 120.759 -2.297 RESID 29 (E): HA 3.926 3.926 3.956 -0.030 RESID 29 (E): C 179.587 179.587 178.757 0.830 RESID 29 (E): CA 58.569 58.569 58.500 0.069 RESID 29 (E): CB 28.133 28.133 29.295 -1.162 RESID 29 (E): H 7.259 7.259 7.679 -0.420 RESID 30 (G): N 112.186 112.186 107.578 4.608 RESID 30 (G): C 173.516 173.516 175.298 -1.782 RESID 30 (G): CA 45.742 45.742 45.895 -0.153 RESID 30 (G): H 7.871 7.871 8.158 -0.287 RESID 31 (L): N 122.216 122.216 122.563 -0.347 RESID 31 (L): HA 3.345 3.345 3.751 -0.406 RESID 31 (L): C 179.828 179.828 178.579 1.249 RESID 31 (L): CA 58.955 58.955 57.308 1.647 RESID 31 (L): CB 41.475 41.475 41.773 -0.298 RESID 31 (L): H 7.610 7.610 7.359 0.251 RESID 32 (V): N 118.301 118.301 118.102 0.199 RESID 32 (V): HA 3.651 3.651 3.573 0.078 RESID 32 (V): C 179.041 179.041 178.198 0.843 RESID 32 (V): CA 65.867 65.867 66.209 -0.342 RESID 32 (V): CB 31.976 31.976 31.276 0.700 RESID 32 (V): H 7.571 7.571 7.596 -0.025 RESID 33 (D): N 123.085 123.085 120.236 2.849 RESID 33 (D): HA 4.377 4.377 4.401 -0.024 RESID 33 (D): C 179.766 179.766 178.097 1.669 RESID 33 (D): CA 58.137 58.137 57.703 0.434 RESID 33 (D): CB 43.435 43.435 40.976 2.459 RESID 33 (D): H 7.924 7.924 7.691 0.233 RESID 34 (C): N 115.181 115.181 116.890 -1.709 RESID 34 (C): HA 4.504 4.504 4.458 0.046 RESID 34 (C): C 177.697 177.697 177.268 0.429 RESID 34 (C): CA 56.070 56.070 60.811 -4.741 RESID 34 (C): CB 34.421 34.421 26.511 7.910 RESID 34 (C): H 8.486 8.486 7.901 0.585 RESID 35 (D): N 123.300 123.300 120.956 2.344 RESID 35 (D): HA 4.754 4.754 4.657 0.097 RESID 35 (D): C 180.457 180.457 179.291 1.166 RESID 35 (D): CA 58.270 58.270 57.850 0.420 RESID 35 (D): CB 42.143 42.143 40.434 1.709 RESID 35 (D): H 8.458 8.458 7.949 0.509 RESID 36 (G): N 107.140 107.140 109.143 -2.003 RESID 36 (G): C 175.345 175.345 175.531 -0.186 RESID 36 (G): CA 46.876 46.876 46.980 -0.104 RESID 36 (G): H 8.281 8.281 7.889 0.392 RESID 37 (K): N 119.450 119.450 120.284 -0.834 RESID 37 (K): HA 4.546 4.546 4.521 0.025 RESID 37 (K): C 176.415 176.415 176.044 0.371 RESID 37 (K): CA 55.830 55.830 54.152 1.678 RESID 37 (K): CB 33.754 33.754 32.390 1.364 RESID 37 (K): H 7.587 7.587 7.566 0.021 RESID 38 (G): N 109.781 109.781 106.996 2.785 RESID 38 (G): C 174.144 174.144 173.542 0.602 RESID 38 (G): CA 46.791 46.791 45.519 1.272 RESID 38 (G): H 8.205 8.205 7.957 0.248 RESID 39 (A): N 123.317 123.317 121.307 2.010 RESID 39 (A): HA 5.116 5.116 5.350 -0.234 RESID 39 (A): C 174.817 174.817 175.576 -0.759 RESID 39 (A): CA 50.174 50.174 50.521 -0.347 RESID 39 (A): CB 24.153 24.153 21.942 2.211 RESID 39 (A): H 8.107 8.107 7.771 0.336 RESID 40 (T): N 108.747 108.747 110.236 -1.489 RESID 40 (T): HA 5.080 5.080 4.756 0.324 RESID 40 (T): C 175.723 175.723 173.748 1.975 RESID 40 (T): CA 60.173 60.173 59.523 0.650 RESID 40 (T): CB 72.452 72.452 71.637 0.815 RESID 40 (T): H 8.566 8.566 8.977 -0.411 RESID 41 (L): N 123.750 123.750 123.847 -0.097 RESID 41 (L): HA 5.054 5.054 4.471 0.583 RESID 41 (L): C 177.800 177.800 177.588 0.212 RESID 41 (L): CA 56.676 56.676 55.786 0.890 RESID 41 (L): CB 44.624 44.624 43.045 1.579 RESID 41 (L): H 7.791 7.791 8.581 -0.790 RESID 42 (M): N 116.452 116.452 127.133 -10.681 RESID 42 (M): HA 4.098 4.098 4.316 -0.218 RESID 42 (M): C 174.097 174.097 174.592 -0.495 RESID 42 (M): CA 57.887 57.887 55.791 2.096 RESID 42 (M): CB 34.299 34.299 32.184 2.115 RESID 42 (M): H 7.983 7.983 9.043 -1.060 RESID 43 (L): N 128.106 128.106 128.639 -0.533 RESID 43 (L): HA 4.517 4.517 3.868 0.649 RESID 43 (L): C 174.928 174.928 175.287 -0.359 RESID 43 (L): CA 53.533 53.533 52.421 1.112 RESID 43 (L): CB 42.828 42.828 41.109 1.719 RESID 43 (L): H 8.078 8.078 8.303 -0.225 RESID 44 (I): N 118.686 118.686 124.248 -5.562 RESID 44 (I): HA 4.202 4.202 3.951 0.251 RESID 44 (I): C 175.736 175.736 175.727 0.009 RESID 44 (I): CA 61.051 61.051 61.538 -0.487 RESID 44 (I): CB 38.168 38.168 37.895 0.273 RESID 44 (I): H 5.273 5.273 7.419 -2.146 RESID 45 (Q): N 127.754 127.754 126.610 1.144 RESID 45 (Q): HA 4.179 4.179 4.179 0.000 RESID 45 (Q): C 175.402 175.402 175.258 0.144 RESID 45 (Q): CA 57.103 57.103 57.343 -0.240 RESID 45 (Q): CB 30.833 30.833 30.202 0.631 RESID 45 (Q): H 9.722 9.722 8.519 1.203 RESID 46 (D): N 114.490 114.490 114.337 0.153 RESID 46 (D): HA 4.644 4.644 4.856 -0.212 RESID 46 (D): C 175.286 175.286 175.561 -0.275 RESID 46 (D): CA 53.256 53.256 53.090 0.166 RESID 46 (D): CB 42.752 42.752 43.098 -0.346 RESID 46 (D): H 7.545 7.545 7.640 -0.095 RESID 47 (Q): N 118.745 118.745 119.373 -0.628 RESID 47 (Q): HA 4.003 4.003 4.062 -0.059 RESID 47 (Q): C 177.858 177.858 177.546 0.312 RESID 47 (Q): CA 58.995 58.995 58.712 0.282 RESID 47 (Q): CB 28.468 28.468 28.817 -0.349 RESID 47 (Q): H 8.954 8.954 8.775 0.179 RESID 48 (E): N 121.721 121.721 119.138 2.583 RESID 48 (E): HA 4.082 4.082 4.103 -0.021 RESID 48 (E): C 179.073 179.073 179.163 -0.090 RESID 48 (E): CA 59.950 59.950 59.626 0.325 RESID 48 (E): CB 28.747 28.747 29.341 -0.594 RESID 48 (E): H 8.532 8.532 8.723 -0.191 RESID 49 (E): N 120.709 120.709 119.679 1.030 RESID 49 (E): HA 3.776 3.776 4.236 -0.460 RESID 49 (E): C 177.707 177.707 179.173 -1.466 RESID 49 (E): CA 59.829 59.829 58.873 0.956 RESID 49 (E): CB 30.627 30.627 29.252 1.375 RESID 49 (E): H 8.336 8.336 7.817 0.519 RESID 50 (L): N 118.070 118.070 119.762 -1.692 RESID 50 (L): HA 3.937 3.937 3.885 0.052 RESID 50 (L): C 177.342 177.342 178.938 -1.596 RESID 50 (L): CA 58.275 58.275 57.867 0.408 RESID 50 (L): CB 41.705 41.705 41.469 0.236 RESID 50 (L): H 7.175 7.175 7.468 -0.293 RESID 51 (R): N 117.898 117.898 119.794 -1.896 RESID 51 (R): HA 3.807 3.807 3.972 -0.165 RESID 51 (R): C 177.876 177.876 178.702 -0.826 RESID 51 (R): CA 59.373 59.373 59.469 -0.096 RESID 51 (R): CB 29.928 29.928 29.796 0.132 RESID 51 (R): H 8.135 8.135 8.670 -0.535 RESID 52 (F): N 118.865 118.865 120.707 -1.842 RESID 52 (F): HA 4.128 4.128 4.256 -0.128 RESID 52 (F): C 178.379 178.379 177.564 0.815 RESID 52 (F): CA 61.280 61.280 60.675 0.605 RESID 52 (F): CB 38.514 38.514 38.838 -0.324 RESID 52 (F): H 8.003 8.003 7.704 0.299 RESID 53 (L): N 122.451 122.451 121.948 0.503 RESID 53 (L): HA 3.404 3.404 3.876 -0.472 RESID 53 (L): C 178.870 178.870 179.072 -0.202 RESID 53 (L): CA 57.296 57.296 57.687 -0.391 RESID 53 (L): CB 41.331 41.331 40.796 0.535 RESID 53 (L): H 7.824 7.824 8.055 -0.231 RESID 54 (L): N 117.828 117.828 119.196 -1.368 RESID 54 (L): HA 3.787 3.787 3.805 -0.018 RESID 54 (L): C 179.783 179.783 179.479 0.304 RESID 54 (L): CA 57.933 57.933 58.130 -0.197 RESID 54 (L): CB 40.931 40.931 41.085 -0.154 RESID 54 (L): H 8.361 8.361 8.596 -0.235 RESID 55 (D): N 116.846 116.846 117.473 -0.627 RESID 55 (D): HA 4.377 4.377 4.399 -0.022 RESID 55 (D): C 177.824 177.824 177.442 0.382 RESID 55 (D): CA 56.232 56.232 56.897 -0.665 RESID 55 (D): CB 40.833 40.833 40.640 0.193 RESID 55 (D): H 7.933 7.933 8.163 -0.230 RESID 56 (S): N 114.399 114.399 114.576 -0.177 RESID 56 (S): HA 4.122 4.122 4.205 -0.083 RESID 56 (S): C 174.277 174.277 176.189 -1.912 RESID 56 (S): CA 60.677 60.677 59.956 0.720 RESID 56 (S): CB 63.675 63.675 63.931 -0.256 RESID 56 (S): H 7.441 7.441 7.443 -0.002 RESID 57 (I): N 121.159 121.159 122.142 -0.983 RESID 57 (I): HA 3.797 3.797 3.661 0.136 RESID 57 (I): C 175.873 175.873 177.338 -1.465 RESID 57 (I): CA 61.811 61.811 62.685 -0.874 RESID 57 (I): CB 38.566 38.566 37.421 1.145 RESID 57 (I): H 7.378 7.378 8.282 -0.904 RESID 58 (K): N 124.292 124.292 117.297 6.995 RESID 58 (K): HA 4.164 4.164 3.690 0.474 RESID 58 (K): C 177.266 177.266 177.832 -0.566 RESID 58 (K): CA 57.324 57.324 58.923 -1.599 RESID 58 (K): CB 32.290 32.290 30.123 2.167 RESID 58 (K): H 8.218 8.218 7.541 0.677 RESID 59 (E): N 119.807 119.807 118.687 1.120 RESID 59 (E): HA 4.351 4.351 3.961 0.390 RESID 59 (E): C 176.023 176.023 178.266 -2.243 RESID 59 (E): CA 55.914 55.914 59.160 -3.245 RESID 59 (E): CB 28.831 28.831 29.801 -0.970 RESID 59 (E): H 7.761 7.761 8.246 -0.485 RESID 60 (K): N 120.606 120.606 111.898 8.708 RESID 60 (K): HA 4.157 4.157 3.837 0.320 RESID 60 (K): C 176.229 176.229 176.797 -0.568 RESID 60 (K): CA 57.008 57.008 58.688 -1.681 RESID 60 (K): CB 32.431 32.431 30.278 2.153 RESID 60 (K): H 8.051 8.051 8.482 -0.431 RESID 61 (Y): N 115.876 115.876 119.220 -3.344 RESID 61 (Y): HA 4.594 4.594 4.411 0.183 RESID 61 (Y): C 175.714 175.714 175.707 0.007 RESID 61 (Y): CA 57.110 57.110 57.888 -0.778 RESID 61 (Y): CB 37.499 37.499 36.567 0.932 RESID 61 (Y): H 7.756 7.756 7.165 0.591 RESID 62 (N): N 118.634 118.634 116.970 1.664 RESID 62 (N): HA 4.730 4.730 4.728 0.002 RESID 62 (N): C 173.016 173.016 173.135 -0.119 RESID 62 (N): CA 52.654 52.654 51.623 1.031 RESID 62 (N): CB 41.378 41.378 41.430 -0.052 RESID 62 (N): H 7.477 7.477 7.817 -0.340 RESID 63 (S): N 115.211 115.211 114.822 0.389 RESID 63 (S): HA 5.256 5.256 5.349 -0.093 RESID 63 (S): C 172.817 172.817 172.588 0.229 RESID 63 (S): CA 57.506 57.506 57.497 0.009 RESID 63 (S): CB 63.821 63.821 65.375 -1.554 RESID 63 (S): H 8.107 8.107 7.785 0.322 RESID 64 (F): N 118.959 118.959 122.214 -3.255 RESID 64 (F): HA 4.588 4.588 5.019 -0.431 RESID 64 (F): C 175.495 175.495 175.474 0.021 RESID 64 (F): CA 55.442 55.442 56.009 -0.567 RESID 64 (F): CB 42.226 42.226 41.294 0.932 RESID 64 (F): H 8.735 8.735 8.581 0.154 RESID 65 (W): N 124.651 124.651 125.275 -0.624 RESID 65 (W): HA 5.743 5.743 5.012 0.731 RESID 65 (W): C 175.951 175.951 176.683 -0.732 RESID 65 (W): CA 58.078 58.078 58.204 -0.126 RESID 65 (W): CB 32.676 32.676 30.085 2.591 RESID 65 (W): H 10.282 10.282 9.192 1.090 RESID 66 (I): N 109.430 109.430 116.396 -6.966 RESID 66 (I): HA 5.274 5.274 5.139 0.135 RESID 66 (I): C 177.380 177.380 177.490 -0.110 RESID 66 (I): CA 59.598 59.598 58.100 1.498 RESID 66 (I): CB 41.764 41.764 40.626 1.138 RESID 66 (I): H 8.443 8.443 8.754 -0.311 RESID 67 (G): N 111.319 111.319 110.468 0.851 RESID 67 (G): C 172.897 172.897 173.529 -0.632 RESID 67 (G): CA 49.995 49.995 46.045 3.950 RESID 67 (G): H 10.395 10.395 9.275 1.120 RESID 68 (L): N 127.499 127.499 122.104 5.395 RESID 68 (L): HA 4.884 4.884 4.298 0.586 RESID 68 (L): C 173.367 173.367 175.514 -2.147 RESID 68 (L): CA 54.637 54.637 54.069 0.568 RESID 68 (L): CB 46.081 46.081 42.893 3.188 RESID 68 (L): H 8.446 8.446 8.428 0.018 RESID 69 (R): N 124.432 124.432 122.216 2.216 RESID 69 (R): HA 4.910 4.910 4.720 0.190 RESID 69 (R): C 173.026 173.026 173.796 -0.770 RESID 69 (R): CA 55.478 55.478 53.759 1.719 RESID 69 (R): CB 34.344 34.344 33.124 1.220 RESID 69 (R): H 8.479 8.479 8.496 -0.017 RESID 70 (Y): N 128.687 128.687 126.820 1.867 RESID 70 (Y): HA 3.876 3.876 3.902 -0.026 RESID 70 (Y): C 175.118 175.118 174.324 0.794 RESID 70 (Y): CA 57.747 57.747 56.413 1.334 RESID 70 (Y): CB 38.231 38.231 38.125 0.106 RESID 70 (Y): H 7.936 7.936 8.421 -0.485 RESID 71 (T): N 120.097 120.097 120.579 -0.482 RESID 71 (T): HA 4.477 4.477 4.508 -0.031 RESID 71 (T): C 172.547 172.547 173.137 -0.590 RESID 71 (T): CA 60.631 60.631 60.609 0.022 RESID 71 (T): CB 71.324 71.324 69.447 1.877 RESID 71 (T): H 7.701 7.701 7.924 -0.223 RESID 72 (L): N 125.241 125.241 126.290 -1.049 RESID 72 (L): HA 4.266 4.266 4.746 -0.480 RESID 72 (L): C 175.916 175.916 174.723 1.193 RESID 72 (L): CA 52.874 52.874 51.716 1.158 RESID 72 (L): CB 41.820 41.820 43.642 -1.822 RESID 72 (L): H 8.487 8.487 8.776 -0.289 RESID 73 (P): HA 4.409 4.409 4.590 -0.181 RESID 73 (P): C 176.278 176.278 175.264 1.014 RESID 73 (P): CA 63.549 63.549 62.698 0.851 RESID 73 (P): CB 34.136 34.136 32.586 1.550 RESID 74 (D): N 123.018 123.018 122.968 0.050 RESID 74 (D): HA 4.157 4.157 4.486 -0.329 RESID 74 (D): C 175.592 175.592 175.876 -0.284 RESID 74 (D): CA 56.528 56.528 54.428 2.100 RESID 74 (D): CB 39.688 39.688 42.482 -2.794 RESID 74 (D): H 8.716 8.716 8.063 0.653 RESID 75 (M): N 113.361 113.361 115.493 -2.132 RESID 75 (M): HA 3.319 3.319 3.807 -0.488 RESID 75 (M): C 174.354 174.354 174.373 -0.019 RESID 75 (M): CA 56.042 56.042 56.930 -0.888 RESID 75 (M): CB 29.181 29.181 31.253 -2.072 RESID 75 (M): H 8.421 8.421 7.855 0.566 RESID 76 (N): N 112.997 112.997 115.997 -3.000 RESID 76 (N): HA 4.808 4.808 5.257 -0.449 RESID 76 (N): C 173.984 173.984 173.559 0.425 RESID 76 (N): CA 51.283 51.283 52.335 -1.052 RESID 76 (N): CB 41.823 41.823 42.527 -0.704 RESID 76 (N): H 6.883 6.883 7.865 -0.982 RESID 77 (W): N 122.857 122.857 121.572 1.285 RESID 77 (W): HA 4.534 4.534 5.167 -0.633 RESID 77 (W): C 175.329 175.329 176.004 -0.675 RESID 77 (W): CA 57.615 57.615 57.002 0.613 RESID 77 (W): CB 30.117 30.117 29.374 0.743 RESID 77 (W): H 8.766 8.766 8.929 -0.163 RESID 78 (K): N 121.731 121.731 121.516 0.215 RESID 78 (K): HA 4.969 4.969 5.059 -0.090 RESID 78 (K): C 177.225 177.225 175.778 1.447 RESID 78 (K): CA 55.149 55.149 54.739 0.410 RESID 78 (K): CB 36.697 36.697 36.144 0.553 RESID 78 (K): H 8.584 8.584 8.285 0.299 RESID 79 (W): N 124.809 124.809 120.490 4.319 RESID 79 (W): HA 5.677 5.677 5.843 -0.166 RESID 79 (W): C 180.969 180.969 179.367 1.602 RESID 79 (W): CA 56.692 56.692 55.970 0.722 RESID 79 (W): CB 31.944 31.944 31.006 0.938 RESID 79 (W): H 9.045 9.045 8.751 0.294 RESID 80 (I): N 114.947 114.947 118.806 -3.859 RESID 80 (I): HA 4.355 4.355 3.822 0.533 RESID 80 (I): C 175.690 175.690 176.408 -0.718 RESID 80 (I): CA 63.782 63.782 64.424 -0.642 RESID 80 (I): CB 38.284 38.284 37.522 0.762 RESID 80 (I): H 8.493 8.493 8.520 -0.027 RESID 81 (N): N 116.185 116.185 117.001 -0.816 RESID 81 (N): HA 4.892 4.892 4.602 0.290 RESID 81 (N): C 176.344 176.344 176.387 -0.043 RESID 81 (N): CA 52.787 52.787 52.992 -0.205 RESID 81 (N): CB 37.778 37.778 38.697 -0.919 RESID 81 (N): H 7.370 7.370 8.068 -0.698 RESID 82 (G): N 108.864 108.864 107.262 1.602 RESID 82 (G): C 174.321 174.321 174.581 -0.260 RESID 82 (G): CA 45.306 45.306 45.009 0.297 RESID 82 (G): H 8.621 8.621 8.132 0.489 RESID 83 (S): N 116.447 116.447 116.623 -0.176 RESID 83 (S): HA 4.688 4.688 4.622 0.066 RESID 83 (S): C 174.042 174.042 174.525 -0.483 RESID 83 (S): CA 58.822 58.822 59.563 -0.741 RESID 83 (S): CB 64.512 64.512 64.817 -0.305 RESID 83 (S): H 7.894 7.894 7.796 0.098 RESID 84 (T): N 117.358 117.358 116.849 0.509 RESID 84 (T): HA 4.628 4.628 4.857 -0.229 RESID 84 (T): C 174.906 174.906 173.858 1.048 RESID 84 (T): CA 62.727 62.727 62.271 0.456 RESID 84 (T): CB 70.047 70.047 71.276 -1.229 RESID 84 (T): H 8.710 8.710 8.576 0.134 RESID 85 (L): N 125.457 125.457 126.846 -1.389 RESID 85 (L): HA 4.419 4.419 4.994 -0.575 RESID 85 (L): C 175.973 175.973 176.411 -0.438 RESID 85 (L): CA 56.168 56.168 54.360 1.808 RESID 85 (L): CB 43.460 43.460 43.522 -0.062 RESID 85 (L): H 8.244 8.244 8.190 0.054 RESID 86 (N): N 126.729 126.729 124.691 2.038 RESID 86 (N): HA 5.062 5.062 5.091 -0.029 RESID 86 (N): C 176.112 176.112 175.654 0.458 RESID 86 (N): CA 52.243 52.243 52.422 -0.179 RESID 86 (N): CB 38.631 38.631 38.314 0.317 RESID 86 (N): H 9.042 9.042 9.009 0.033 RESID 87 (S): N 120.386 120.386 121.098 -0.712 RESID 87 (S): HA 4.606 4.606 4.250 0.356 RESID 87 (S): C 174.673 174.673 175.559 -0.886 RESID 87 (S): CA 59.908 59.908 60.609 -0.701 RESID 87 (S): CB 63.602 63.602 62.958 0.644 RESID 87 (S): H 8.724 8.724 8.464 0.260 RESID 88 (D): N 120.189 120.189 121.211 -1.022 RESID 88 (D): HA 4.577 4.577 4.571 0.006 RESID 88 (D): C 177.211 177.211 177.237 -0.026 RESID 88 (D): CA 55.987 55.987 55.795 0.192 RESID 88 (D): CB 40.640 40.640 40.462 0.179 RESID 88 (D): H 8.464 8.464 8.482 -0.018 RESID 89 (V): N 118.259 118.259 115.153 3.106 RESID 89 (V): HA 3.987 3.987 4.076 -0.089 RESID 89 (V): C 175.071 175.071 175.889 -0.818 RESID 89 (V): CA 64.434 64.434 64.687 -0.253 RESID 89 (V): CB 32.963 32.963 32.650 0.313 RESID 89 (V): H 7.783 7.783 7.518 0.265 RESID 90 (L): N 118.198 118.198 118.400 -0.202 RESID 90 (L): HA 4.480 4.480 4.573 -0.093 RESID 90 (L): C 173.881 173.881 175.327 -1.446 RESID 90 (L): CA 54.366 54.366 53.278 1.089 RESID 90 (L): CB 44.266 44.266 45.492 -1.226 RESID 90 (L): H 7.537 7.537 7.342 0.195 RESID 91 (K): N 122.032 122.032 121.543 0.489 RESID 91 (K): HA 4.433 4.433 4.132 0.301 RESID 91 (K): C 175.565 175.565 175.077 0.488 RESID 91 (K): CA 55.175 55.175 57.174 -1.999 RESID 91 (K): CB 33.177 33.177 30.493 2.684 RESID 91 (K): H 8.121 8.121 8.458 -0.337 RESID 92 (I): N 123.168 123.168 124.066 -0.898 RESID 92 (I): HA 4.267 4.267 4.443 -0.176 RESID 92 (I): C 176.136 176.136 174.820 1.316 RESID 92 (I): CA 60.198 60.198 59.760 0.438 RESID 92 (I): CB 39.028 39.028 40.791 -1.763 RESID 92 (I): H 8.086 8.086 7.573 0.513 RESID 93 (T): N 119.647 119.647 121.357 -1.710 RESID 93 (T): HA 4.487 4.487 4.125 0.362 RESID 93 (T): C 173.748 173.748 175.689 -1.941 RESID 93 (T): CA 61.605 61.605 64.149 -2.544 RESID 93 (T): CB 70.404 70.404 69.519 0.885 RESID 93 (T): H 8.238 8.238 8.120 0.118 RESID 94 (G): N 111.397 111.397 112.155 -0.758 RESID 94 (G): C 172.757 172.757 173.746 -0.989 RESID 94 (G): CA 44.714 44.714 45.417 -0.703 RESID 94 (G): H 8.133 8.133 8.330 -0.197 RESID 95 (D): N 119.905 119.905 119.663 0.242 RESID 95 (D): HA 4.743 4.743 4.346 0.397 RESID 95 (D): C 175.600 175.600 175.172 0.428 RESID 95 (D): CA 54.183 54.183 53.207 0.976 RESID 95 (D): CB 41.877 41.877 39.296 2.581 RESID 95 (D): H 8.285 8.285 7.520 0.765 RESID 96 (T): N 115.409 115.409 117.093 -1.684 RESID 96 (T): HA 4.136 4.136 4.160 -0.024 RESID 96 (T): C 173.508 173.508 174.953 -1.445 RESID 96 (T): CA 61.369 61.369 62.672 -1.303 RESID 96 (T): CB 69.775 69.775 68.752 1.023 RESID 96 (T): H 7.936 7.936 7.060 0.876 RESID 97 (E): N 123.162 123.162 114.872 8.290 RESID 97 (E): HA 4.224 4.224 4.044 0.180 RESID 97 (E): C 175.455 175.455 174.828 0.627 RESID 97 (E): CA 56.162 56.162 57.949 -1.787 RESID 97 (E): CB 30.688 30.688 28.306 2.382 RESID 97 (E): H 8.186 8.186 8.487 -0.301 RESID 98 (N): N 117.342 117.342 116.693 0.649 RESID 98 (N): HA 4.521 4.521 4.817 -0.296 RESID 98 (N): C 174.251 174.251 174.549 -0.298 RESID 98 (N): CA 53.449 53.449 52.030 1.419 RESID 98 (N): CB 40.229 40.229 39.928 0.300 RESID 98 (N): H 7.997 7.997 7.690 0.307 RESID 99 (D): N 120.235 120.235 121.193 -0.958 RESID 99 (D): HA 4.593 4.593 4.705 -0.112 RESID 99 (D): C 176.261 176.261 176.001 0.260 RESID 99 (D): CA 55.138 55.138 53.708 1.430 RESID 99 (D): CB 40.395 40.395 40.191 0.204 RESID 99 (D): H 8.365 8.365 8.663 -0.298 RESID 100 (S): N 116.248 116.248 115.236 1.012 RESID 100 (S): HA 4.990 4.990 4.231 0.759 RESID 100 (S): C 172.411 172.411 173.792 -1.381 RESID 100 (S): CA 59.212 59.212 58.803 0.409 RESID 100 (S): CB 66.127 66.127 64.282 1.845 RESID 100 (S): H 7.862 7.862 7.530 0.332 RESID 101 (C): N 121.559 121.559 118.436 3.123 RESID 101 (C): HA 5.056 5.056 5.384 -0.328 RESID 101 (C): C 172.356 172.356 173.966 -1.610 RESID 101 (C): CA 59.446 59.446 54.739 4.707 RESID 101 (C): CB 45.631 45.631 29.768 15.863 RESID 101 (C): H 9.231 9.231 8.597 0.634 RESID 102 (A): N 124.390 124.390 122.784 1.606 RESID 102 (A): HA 5.380 5.380 5.631 -0.251 RESID 102 (A): C 175.442 175.442 175.745 -0.303 RESID 102 (A): CA 51.627 51.627 50.234 1.393 RESID 102 (A): CB 21.971 21.971 21.761 0.210 RESID 102 (A): H 8.393 8.393 8.537 -0.144 RESID 103 (A): N 120.824 120.824 122.210 -1.386 RESID 103 (A): HA 5.491 5.491 5.563 -0.072 RESID 103 (A): C 176.664 176.664 175.571 1.093 RESID 103 (A): CA 50.383 50.383 50.096 0.287 RESID 103 (A): CB 23.012 23.012 22.723 0.289 RESID 103 (A): H 8.859 8.859 9.177 -0.318 RESID 104 (I): N 119.488 119.488 121.384 -1.896 RESID 104 (I): HA 4.618 4.618 4.496 0.122 RESID 104 (I): C 175.968 175.968 175.283 0.685 RESID 104 (I): CA 61.121 61.121 60.539 0.582 RESID 104 (I): CB 40.293 40.293 37.650 2.643 RESID 104 (I): H 9.301 9.301 8.671 0.630 RESID 105 (S): N 121.988 121.988 122.586 -0.598 RESID 105 (S): HA 4.793 4.793 5.304 -0.511 RESID 105 (S): C 175.288 175.288 174.458 0.830 RESID 105 (S): CA 56.729 56.729 56.504 0.225 RESID 105 (S): CB 64.136 64.136 63.805 0.331 RESID 105 (S): H 8.747 8.747 8.629 0.118 RESID 106 (G): N 117.934 117.934 116.946 0.988 RESID 106 (G): C 173.274 173.274 173.532 -0.258 RESID 106 (G): CA 47.861 47.861 45.379 2.482 RESID 106 (G): H 9.283 9.283 8.641 0.642 RESID 107 (D): N 122.936 122.936 125.996 -3.060 RESID 107 (D): HA 4.633 4.633 4.678 -0.045 RESID 107 (D): C 174.997 174.997 175.822 -0.825 RESID 107 (D): CA 53.502 53.502 54.452 -0.950 RESID 107 (D): CB 40.928 40.928 40.832 0.096 RESID 107 (D): H 8.420 8.420 8.493 -0.073 RESID 108 (K): N 116.770 116.770 117.892 -1.122 RESID 108 (K): HA 4.724 4.724 4.695 0.029 RESID 108 (K): C 173.949 173.949 174.652 -0.703 RESID 108 (K): CA 54.743 54.743 53.506 1.237 RESID 108 (K): CB 35.423 35.423 35.527 -0.104 RESID 108 (K): H 7.764 7.764 7.370 0.394 RESID 109 (V): N 120.190 120.190 119.728 0.462 RESID 109 (V): HA 4.731 4.731 4.950 -0.219 RESID 109 (V): C 175.297 175.297 175.986 -0.689 RESID 109 (V): CA 62.009 62.009 61.260 0.749 RESID 109 (V): CB 31.996 31.996 33.170 -1.174 RESID 109 (V): H 8.315 8.315 8.509 -0.194 RESID 110 (T): N 121.358 121.358 116.809 4.549 RESID 110 (T): HA 4.765 4.765 4.515 0.250 RESID 110 (T): C 172.026 172.026 172.766 -0.740 RESID 110 (T): CA 59.150 59.150 59.706 -0.556 RESID 110 (T): CB 71.063 71.063 71.930 -0.867 RESID 110 (T): H 9.253 9.253 9.238 0.015 RESID 111 (F): N 116.390 116.390 114.778 1.612 RESID 111 (F): HA 5.603 5.603 5.699 -0.096 RESID 111 (F): C 174.645 174.645 174.060 0.585 RESID 111 (F): CA 55.962 55.962 56.186 -0.224 RESID 111 (F): CB 41.976 41.976 42.899 -0.923 RESID 111 (F): H 7.934 7.934 8.006 -0.072 RESID 112 (E): N 119.577 119.577 119.014 0.563 RESID 112 (E): HA 4.920 4.920 4.794 0.126 RESID 112 (E): C 175.303 175.303 174.885 0.418 RESID 112 (E): CA 54.687 54.687 54.336 0.351 RESID 112 (E): CB 34.154 34.154 32.296 1.858 RESID 112 (E): H 9.266 9.266 9.668 -0.402 RESID 113 (S): N 114.911 114.911 115.473 -0.562 RESID 113 (S): HA 4.706 4.706 4.690 0.016 RESID 113 (S): C 178.063 178.063 175.740 2.323 RESID 113 (S): CA 59.218 59.218 58.872 0.346 RESID 113 (S): CB 63.646 63.646 63.386 0.260 RESID 113 (S): H 8.880 8.880 8.808 0.072 RESID 114 (C): N 125.039 125.039 124.048 0.991 RESID 114 (C): HA 4.271 4.271 3.755 0.516 RESID 114 (C): C 174.382 174.382 175.614 -1.232 RESID 114 (C): CA 59.652 59.652 60.431 -0.779 RESID 114 (C): CB 45.624 45.624 25.800 19.823 RESID 114 (C): H 9.143 9.143 9.069 0.074 RESID 115 (N): N 116.644 116.644 117.221 -0.577 RESID 115 (N): HA 5.076 5.076 4.735 0.341 RESID 115 (N): C 175.268 175.268 175.084 0.184 RESID 115 (N): CA 53.105 53.105 52.952 0.153 RESID 115 (N): CB 38.085 38.085 38.274 -0.189 RESID 115 (N): H 8.251 8.251 8.677 -0.426 RESID 116 (S): N 117.296 117.296 116.302 0.994 RESID 116 (S): HA 4.509 4.509 4.606 -0.097 RESID 116 (S): C 170.342 170.342 173.462 -3.120 RESID 116 (S): CA 59.592 59.592 57.671 1.921 RESID 116 (S): CB 63.948 63.948 64.441 -0.493 RESID 116 (S): H 7.988 7.988 8.207 -0.219 RESID 117 (D): N 119.393 119.393 121.283 -1.890 RESID 117 (D): HA 4.833 4.833 5.108 -0.275 RESID 117 (D): C 174.981 174.981 175.702 -0.721 RESID 117 (D): CA 53.331 53.331 53.605 -0.274 RESID 117 (D): CB 41.632 41.632 41.225 0.407 RESID 117 (D): H 8.027 8.027 8.681 -0.654 RESID 118 (N): N 121.127 121.127 123.393 -2.266 RESID 118 (N): HA 4.940 4.940 4.986 -0.046 RESID 118 (N): C 176.169 176.169 174.478 1.691 RESID 118 (N): CA 52.074 52.074 52.077 -0.003 RESID 118 (N): CB 41.232 41.232 42.055 -0.823 RESID 118 (N): H 8.634 8.634 8.730 -0.096 RESID 119 (R): N 118.108 118.108 118.898 -0.790 RESID 119 (R): HA 4.491 4.491 5.809 -1.318 RESID 119 (R): C 174.125 174.125 176.539 -2.414 RESID 119 (R): CA 56.668 56.668 55.926 0.742 RESID 119 (R): CB 32.343 32.343 32.225 0.118 RESID 119 (R): H 6.943 6.943 8.572 -1.629 RESID 120 (W): N 113.700 113.700 115.905 -2.205 RESID 120 (W): HA 5.725 5.725 5.507 0.218 RESID 120 (W): C 173.109 173.109 173.794 -0.685 RESID 120 (W): CA 57.648 57.648 56.651 0.997 RESID 120 (W): CB 33.071 33.071 32.362 0.709 RESID 120 (W): H 8.511 8.511 8.223 0.288 RESID 121 (I): N 117.255 117.255 119.345 -2.090 RESID 121 (I): HA 5.338 5.338 4.985 0.353 RESID 121 (I): C 176.617 176.617 175.252 1.365 RESID 121 (I): CA 59.430 59.430 59.392 0.037 RESID 121 (I): CB 41.408 41.408 41.136 0.272 RESID 121 (I): H 7.551 7.551 8.652 -1.101 RESID 122 (C): N 122.116 122.116 126.053 -3.937 RESID 122 (C): HA 6.004 6.004 5.437 0.567 RESID 122 (C): C 174.897 174.897 173.867 1.030 RESID 122 (C): CA 51.576 51.576 57.345 -5.769 RESID 122 (C): CB 39.418 39.418 29.756 9.662 RESID 122 (C): H 9.449 9.449 9.175 0.274 RESID 123 (Q): N 118.635 118.635 119.874 -1.239 RESID 123 (Q): HA 6.227 6.227 6.088 0.139 RESID 123 (Q): C 174.014 174.014 174.512 -0.498 RESID 123 (Q): CA 53.829 53.829 54.243 -0.415 RESID 123 (Q): CB 34.972 34.972 33.088 1.884 RESID 123 (Q): H 10.073 10.073 9.597 0.476 RESID 124 (K): N 121.677 121.677 122.138 -0.461 RESID 124 (K): HA 4.839 4.839 4.736 0.103 RESID 124 (K): C 174.809 174.809 175.336 -0.527 RESID 124 (K): CA 55.403 55.403 54.362 1.041 RESID 124 (K): CB 37.577 37.577 35.824 1.753 RESID 124 (K): H 9.115 9.115 9.182 -0.067 RESID 125 (E): N 122.487 122.487 125.540 -3.053 RESID 125 (E): HA 4.575 4.575 4.271 0.304 RESID 125 (E): C 176.057 176.057 175.729 0.328 RESID 125 (E): CA 56.021 56.021 57.208 -1.187 RESID 125 (E): CB 31.152 31.152 29.864 1.288 RESID 125 (E): H 8.695 8.695 8.775 -0.080 RESID 126 (L): N 123.898 123.898 126.776 -2.878 RESID 126 (L): HA 4.139 4.139 4.431 -0.292 RESID 126 (L): C 176.479 176.479 176.713 -0.234 RESID 126 (L): CA 55.583 55.583 55.246 0.337 RESID 126 (L): CB 42.625 42.625 43.059 -0.435 RESID 126 (L): H 8.332 8.332 8.365 -0.033 RESID 127 (Y): N 118.052 118.052 112.801 5.251 RESID 127 (Y): HA 4.529 4.529 4.546 -0.017 RESID 127 (Y): C 175.072 175.072 173.424 1.648 RESID 127 (Y): CA 57.486 57.486 57.301 0.185 RESID 127 (Y): CB 38.869 38.869 42.340 -3.471 RESID 127 (Y): H 8.028 8.028 7.790 0.238 RESID 128 (H): N 120.723 120.723 116.270 4.453 RESID 128 (H): HA 4.584 4.584 4.859 -0.275 RESID 128 (H): C 174.487 174.487 173.439 1.048 RESID 128 (H): CA 55.688 55.688 55.284 0.404 RESID 128 (H): CB 30.515 30.515 31.644 -1.129 RESID 128 (H): H 8.014 8.014 8.312 -0.298 RESID 129 (E): N 122.855 122.855 123.266 -0.411 RESID 129 (E): HA 4.284 4.284 4.807 -0.523 RESID 129 (E): C 176.492 176.492 175.875 0.617 RESID 129 (E): CA 56.817 56.817 54.909 1.908 RESID 129 (E): CB 30.472 30.472 32.851 -2.379 RESID 129 (E): H 8.424 8.424 8.703 -0.279 RESID 130 (T): N 116.228 116.228 114.604 1.624 RESID 130 (T): HA 4.339 4.339 4.741 -0.402 RESID 130 (T): C 174.589 174.589 173.153 1.436 RESID 130 (T): CA 62.205 62.205 61.764 0.441 RESID 130 (T): CB 69.939 69.939 70.876 -0.937 RESID 130 (T): H 8.311 8.311 8.382 -0.071 RESID 131 (L): N 124.856 124.856 125.235 -0.379 RESID 131 (L): HA 4.410 4.410 4.936 -0.526 RESID 131 (L): C 177.438 177.438 175.360 2.078 RESID 131 (L): CA 55.362 55.362 53.452 1.910 RESID 131 (L): CB 42.356 42.356 44.000 -1.644 RESID 131 (L): H 8.294 8.294 8.141 0.153 RESID 132 (S): N 116.127 116.127 115.207 0.920 RESID 132 (S): HA 4.397 4.397 4.754 -0.357 RESID 132 (S): C 174.250 174.250 173.284 0.966 RESID 132 (S): CA 58.571 58.571 57.983 0.588 RESID 132 (S): CB 63.862 63.862 64.300 -0.438 RESID 132 (S): H 8.255 8.255 8.446 -0.191 RESID 133 (N): N 120.181 120.181 123.468 -3.287 RESID 133 (N): HA 4.692 4.692 4.935 -0.243 RESID 133 (N): C 174.658 174.658 173.252 1.406 RESID 133 (N): CA 53.339 53.339 53.683 -0.344 RESID 133 (N): CB 38.838 38.838 42.285 -3.447 RESID 133 (N): H 8.293 8.293 8.478 -0.185 RESID 134 (Y): N 120.605 120.605 120.137 0.468 RESID 134 (Y): HA 4.573 4.573 4.626 -0.053 RESID 134 (Y): C 175.726 175.726 174.413 1.313 RESID 134 (Y): CA 58.149 58.149 58.717 -0.568 RESID 134 (Y): CB 38.845 38.845 40.169 -1.324 RESID 134 (Y): H 8.067 8.067 8.661 -0.594 RESID 135 (V): N 122.466 122.466 126.427 -3.961 RESID 135 (V): HA 4.047 4.047 3.803 0.244 RESID 135 (V): C 176.130 176.130 176.445 -0.315 RESID 135 (V): CA 62.546 62.546 63.215 -0.669 RESID 135 (V): CB 32.778 32.778 32.384 0.394 RESID 135 (V): H 7.952 7.952 8.267 -0.315 RESID 136 (G): N 111.336 111.336 106.562 4.774 RESID 136 (G): C 173.652 173.652 175.003 -1.351 RESID 136 (G): CA 45.218 45.218 46.191 -0.973 RESID 136 (G): H 7.915 7.915 7.143 0.772 RESID 137 (Y): N 119.801 119.801 123.169 -3.368 RESID 137 (Y): HA 4.564 4.564 4.638 -0.074 RESID 137 (Y): C 176.375 176.375 175.026 1.349 RESID 137 (Y): CA 58.168 58.168 57.706 0.462 RESID 137 (Y): CB 38.925 38.925 40.778 -1.853 RESID 137 (Y): H 7.994 7.994 7.686 0.308 RESID 138 (G): N 110.979 110.979 106.306 4.673 RESID 138 (G): C 173.159 173.159 173.484 -0.325 RESID 138 (G): CA 45.375 45.375 45.181 0.194 RESID 138 (G): H 8.345 8.345 7.949 0.396 N HA C CA CB H RESID 3 (K): -1.221 0.181 1.825 -0.547 1.014 -0.318 RESID 4 (L): -0.347 -0.008 -0.465 1.819 -0.860 0.078 RESID 5 (E): 1.938 0.052 0.709 -0.662 0.685 -0.228 RESID 6 (C): 1.943 0.035 -0.166 -2.424 10.162 0.423 RESID 7 (P): ----- -0.073 -1.854 -0.232 -0.958 ----- RESID 8 (Q): 1.798 0.060 0.682 -0.465 0.288 -0.222 RESID 9 (D): -1.460 -0.243 0.288 1.975 -1.404 0.569 RESID 10 (W): 2.863 0.106 -0.520 0.698 -1.491 0.725 RESID 11 (L): -0.856 -0.117 0.938 1.144 -0.491 0.210 RESID 12 (S): -6.137 0.667 0.560 -0.637 1.345 -0.122 RESID 13 (H): -2.379 0.038 -0.690 1.357 0.333 -0.363 RESID 14 (R): 0.613 -0.169 -0.189 -0.070 -0.570 0.191 RESID 15 (D): ----- -0.115 -0.426 0.787 -1.948 ----- RESID 16 (K): -0.286 0.225 1.754 0.630 1.105 0.300 RESID 17 (C): -0.881 0.818 1.724 -4.962 13.957 0.133 RESID 18 (F): -3.595 0.464 -0.451 1.849 0.929 0.533 RESID 19 (H): 1.360 -0.149 0.289 0.490 -1.969 -0.536 RESID 20 (V): -0.315 0.375 -0.113 -0.615 1.519 -0.231 RESID 21 (S): -0.307 -0.264 -0.553 1.485 0.475 0.608 RESID 22 (Q): -6.365 -0.005 0.935 -0.206 1.440 0.341 RESID 23 (V): 1.761 -0.127 -2.499 0.436 0.069 -0.271 RESID 24 (S): -4.080 -0.480 -0.381 -2.314 0.336 -0.286 RESID 25 (N): 1.754 -0.248 1.085 0.686 -1.280 0.339 RESID 26 (T): 1.126 0.117 -1.286 1.228 0.071 0.447 RESID 27 (W): -1.721 -0.568 0.146 0.396 1.385 -0.651 RESID 28 (E): -1.097 0.158 0.393 0.287 0.403 0.221 RESID 29 (E): -2.297 -0.030 0.830 0.069 -1.162 -0.420 RESID 30 (G): 4.608 ----- -1.782 -0.153 ----- -0.287 RESID 31 (L): -0.347 -0.406 1.249 1.647 -0.298 0.251 RESID 32 (V): 0.199 0.078 0.843 -0.342 0.700 -0.025 RESID 33 (D): 2.849 -0.024 1.669 0.434 2.459 0.233 RESID 34 (C): -1.709 0.046 0.429 -4.741 7.910 0.585 RESID 35 (D): 2.344 0.097 1.166 0.420 1.709 0.509 RESID 36 (G): -2.003 ----- -0.186 -0.104 ----- 0.392 RESID 37 (K): -0.834 0.025 0.371 1.678 1.364 0.021 RESID 38 (G): 2.785 ----- 0.602 1.272 ----- 0.248 RESID 39 (A): 2.010 -0.234 -0.759 -0.347 2.211 0.336 RESID 40 (T): -1.489 0.324 1.975 0.650 0.815 -0.411 RESID 41 (L): -0.097 0.583 0.212 0.890 1.579 -0.790 RESID 42 (M): -10.681 -0.218 -0.495 2.096 2.115 -1.060 RESID 43 (L): -0.533 0.649 -0.359 1.112 1.719 -0.225 RESID 44 (I): -5.562 0.251 0.009 -0.487 0.273 -2.146 RESID 45 (Q): 1.144 0.000 0.144 -0.240 0.631 1.203 RESID 46 (D): 0.153 -0.212 -0.275 0.166 -0.346 -0.095 RESID 47 (Q): -0.628 -0.059 0.312 0.282 -0.349 0.179 RESID 48 (E): 2.583 -0.021 -0.090 0.325 -0.594 -0.191 RESID 49 (E): 1.030 -0.460 -1.466 0.956 1.375 0.519 RESID 50 (L): -1.692 0.052 -1.596 0.408 0.236 -0.293 RESID 51 (R): -1.896 -0.165 -0.826 -0.096 0.132 -0.535 RESID 52 (F): -1.842 -0.128 0.815 0.605 -0.324 0.299 RESID 53 (L): 0.503 -0.472 -0.202 -0.391 0.535 -0.231 RESID 54 (L): -1.368 -0.018 0.304 -0.197 -0.154 -0.235 RESID 55 (D): -0.627 -0.022 0.382 -0.665 0.193 -0.230 RESID 56 (S): -0.177 -0.083 -1.912 0.720 -0.256 -0.002 RESID 57 (I): -0.983 0.136 -1.465 -0.874 1.145 -0.904 RESID 58 (K): 6.995 0.474 -0.566 -1.599 2.167 0.677 RESID 59 (E): 1.120 0.390 -2.243 -3.245 -0.970 -0.485 RESID 60 (K): 8.708 0.320 -0.568 -1.681 2.153 -0.431 RESID 61 (Y): -3.344 0.183 0.007 -0.778 0.932 0.591 RESID 62 (N): 1.664 0.002 -0.119 1.031 -0.052 -0.340 RESID 63 (S): 0.389 -0.093 0.229 0.009 -1.554 0.322 RESID 64 (F): -3.255 -0.431 0.021 -0.567 0.932 0.154 RESID 65 (W): -0.624 0.731 -0.732 -0.126 2.591 1.090 RESID 66 (I): -6.966 0.135 -0.110 1.498 1.138 -0.311 RESID 67 (G): 0.851 ----- -0.632 3.950 ----- 1.120 RESID 68 (L): 5.395 0.586 -2.147 0.568 3.188 0.018 RESID 69 (R): 2.216 0.190 -0.770 1.719 1.220 -0.017 RESID 70 (Y): 1.867 -0.026 0.794 1.334 0.106 -0.485 RESID 71 (T): -0.482 -0.031 -0.590 0.022 1.877 -0.223 RESID 72 (L): -1.049 -0.480 1.193 1.158 -1.822 -0.289 RESID 73 (P): ----- -0.181 1.014 0.851 1.550 ----- RESID 74 (D): 0.050 -0.329 -0.284 2.100 -2.794 0.653 RESID 75 (M): -2.132 -0.488 -0.019 -0.888 -2.072 0.566 RESID 76 (N): -3.000 -0.449 0.425 -1.052 -0.704 -0.982 RESID 77 (W): 1.285 -0.633 -0.675 0.613 0.743 -0.163 RESID 78 (K): 0.215 -0.090 1.447 0.410 0.553 0.299 RESID 79 (W): 4.319 -0.166 1.602 0.722 0.938 0.294 RESID 80 (I): -3.859 0.533 -0.718 -0.642 0.762 -0.027 RESID 81 (N): -0.816 0.290 -0.043 -0.205 -0.919 -0.698 RESID 82 (G): 1.602 ----- -0.260 0.297 ----- 0.489 RESID 83 (S): -0.176 0.066 -0.483 -0.741 -0.305 0.098 RESID 84 (T): 0.509 -0.229 1.048 0.456 -1.229 0.134 RESID 85 (L): -1.389 -0.575 -0.438 1.808 -0.062 0.054 RESID 86 (N): 2.038 -0.029 0.458 -0.179 0.317 0.033 RESID 87 (S): -0.712 0.356 -0.886 -0.701 0.644 0.260 RESID 88 (D): -1.022 0.006 -0.026 0.192 0.179 -0.018 RESID 89 (V): 3.106 -0.089 -0.818 -0.253 0.313 0.265 RESID 90 (L): -0.202 -0.093 -1.446 1.089 -1.226 0.195 RESID 91 (K): 0.489 0.301 0.488 -1.999 2.684 -0.337 RESID 92 (I): -0.898 -0.176 1.316 0.438 -1.763 0.513 RESID 93 (T): -1.710 0.362 -1.941 -2.544 0.885 0.118 RESID 94 (G): -0.758 ----- -0.989 -0.703 ----- -0.197 RESID 95 (D): 0.242 0.397 0.428 0.976 2.581 0.765 RESID 96 (T): -1.684 -0.024 -1.445 -1.303 1.023 0.876 RESID 97 (E): 8.290 0.180 0.627 -1.787 2.382 -0.301 RESID 98 (N): 0.649 -0.296 -0.298 1.419 0.300 0.307 RESID 99 (D): -0.958 -0.112 0.260 1.430 0.204 -0.298 RESID 100 (S): 1.012 0.759 -1.381 0.409 1.845 0.332 RESID 101 (C): 3.123 -0.328 -1.610 4.707 15.863 0.634 RESID 102 (A): 1.606 -0.251 -0.303 1.393 0.210 -0.144 RESID 103 (A): -1.386 -0.072 1.093 0.287 0.289 -0.318 RESID 104 (I): -1.896 0.122 0.685 0.582 2.643 0.630 RESID 105 (S): -0.598 -0.511 0.830 0.225 0.331 0.118 RESID 106 (G): 0.988 ----- -0.258 2.482 ----- 0.642 RESID 107 (D): -3.060 -0.045 -0.825 -0.950 0.096 -0.073 RESID 108 (K): -1.122 0.029 -0.703 1.237 -0.104 0.394 RESID 109 (V): 0.462 -0.219 -0.689 0.749 -1.174 -0.194 RESID 110 (T): 4.549 0.250 -0.740 -0.556 -0.867 0.015 RESID 111 (F): 1.612 -0.096 0.585 -0.224 -0.923 -0.072 RESID 112 (E): 0.563 0.126 0.418 0.351 1.858 -0.402 RESID 113 (S): -0.562 0.016 2.323 0.346 0.260 0.072 RESID 114 (C): 0.991 0.516 -1.232 -0.779 19.823 0.074 RESID 115 (N): -0.577 0.341 0.184 0.153 -0.189 -0.426 RESID 116 (S): 0.994 -0.097 -3.120 1.921 -0.493 -0.219 RESID 117 (D): -1.890 -0.275 -0.721 -0.274 0.407 -0.654 RESID 118 (N): -2.266 -0.046 1.691 -0.003 -0.823 -0.096 RESID 119 (R): -0.790 -1.318 -2.414 0.742 0.118 -1.629 RESID 120 (W): -2.205 0.218 -0.685 0.997 0.709 0.288 RESID 121 (I): -2.090 0.353 1.365 0.037 0.272 -1.101 RESID 122 (C): -3.937 0.567 1.030 -5.769 9.662 0.274 RESID 123 (Q): -1.239 0.139 -0.498 -0.415 1.884 0.476 RESID 124 (K): -0.461 0.103 -0.527 1.041 1.753 -0.067 RESID 125 (E): -3.053 0.304 0.328 -1.187 1.288 -0.080 RESID 126 (L): -2.878 -0.292 -0.234 0.337 -0.435 -0.033 RESID 127 (Y): 5.251 -0.017 1.648 0.185 -3.471 0.238 RESID 128 (H): 4.453 -0.275 1.048 0.404 -1.129 -0.298 RESID 129 (E): -0.411 -0.523 0.617 1.908 -2.379 -0.279 RESID 130 (T): 1.624 -0.402 1.436 0.441 -0.937 -0.071 RESID 131 (L): -0.379 -0.526 2.078 1.910 -1.644 0.153 RESID 132 (S): 0.920 -0.357 0.966 0.588 -0.438 -0.191 RESID 133 (N): -3.287 -0.243 1.406 -0.344 -3.447 -0.185 RESID 134 (Y): 0.468 -0.053 1.313 -0.568 -1.324 -0.594 RESID 135 (V): -3.961 0.244 -0.315 -0.669 0.394 -0.315 RESID 136 (G): 4.774 ----- -1.351 -0.973 ----- 0.772 RESID 137 (Y): -3.368 -0.074 1.349 0.462 -1.853 0.308 RESID 138 (G): 4.673 ----- -0.325 0.194 ----- 0.396 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 133 Average Difference: 0.127 +/- 2.767 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 146 Average Difference: -0.010 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 137 Average Difference: 0.017 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.386 ppm Count: 137 Average Difference: -0.159 +/- 1.382 ppm DATA CS_STAT_INFO CB RMS: 3.205 ppm Count: 128 Average Difference: -0.807 +/- 3.114 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 133 Average Difference: -0.009 +/- 0.495 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.384 4.384 4.388 -0.004 RESID 2 (A): C 177.184 177.184 174.925 2.259 RESID 2 (A): CA 52.459 52.459 52.551 -0.092 RESID 2 (A): CB 19.488 19.488 19.396 0.092 RESID 3 (K): N 120.996 120.996 119.142 1.854 RESID 3 (K): HA 4.319 4.319 4.365 -0.046 RESID 3 (K): C 176.038 176.038 173.928 2.110 RESID 3 (K): CA 56.188 56.188 56.749 -0.561 RESID 3 (K): CB 33.261 33.261 33.752 -0.491 RESID 3 (K): H 8.272 8.272 7.813 0.459 RESID 4 (L): N 124.847 124.847 123.994 0.853 RESID 4 (L): HA 4.396 4.396 4.492 -0.096 RESID 4 (L): C 175.745 175.745 176.063 -0.318 RESID 4 (L): CA 54.792 54.792 54.814 -0.022 RESID 4 (L): CB 42.683 42.683 42.917 -0.234 RESID 4 (L): H 8.247 8.247 8.642 -0.395 RESID 5 (E): N 120.599 120.599 115.556 5.043 RESID 5 (E): HA 4.519 4.519 4.578 -0.059 RESID 5 (E): C 176.076 176.076 174.458 1.618 RESID 5 (E): CA 54.997 54.997 55.819 -0.822 RESID 5 (E): CB 32.353 32.353 33.510 -1.157 RESID 5 (E): H 8.093 8.093 8.129 -0.036 RESID 6 (C): N 120.079 120.079 120.014 0.065 RESID 6 (C): HA 4.736 4.736 4.668 0.068 RESID 6 (C): C 172.237 172.237 172.568 -0.331 RESID 6 (C): CA 53.218 53.218 56.370 -3.152 RESID 6 (C): CB 37.445 37.445 27.672 9.773 RESID 6 (C): H 8.750 8.750 8.457 0.293 RESID 7 (P): HA 4.349 4.349 4.544 -0.195 RESID 7 (P): C 176.014 176.014 177.838 -1.824 RESID 7 (P): CA 62.472 62.472 62.668 -0.196 RESID 7 (P): CB 31.201 31.201 32.336 -1.135 RESID 8 (Q): N 120.940 120.940 119.706 1.234 RESID 8 (Q): HA 4.108 4.108 4.023 0.085 RESID 8 (Q): C 176.701 176.701 176.271 0.430 RESID 8 (Q): CA 58.086 58.086 58.560 -0.474 RESID 8 (Q): CB 28.843 28.843 28.428 0.415 RESID 8 (Q): H 8.443 8.443 8.773 -0.330 RESID 9 (D): N 116.982 116.982 117.923 -0.941 RESID 9 (D): HA 4.516 4.516 4.652 -0.136 RESID 9 (D): C 176.201 176.201 175.630 0.571 RESID 9 (D): CA 56.613 56.613 54.723 1.890 RESID 9 (D): CB 39.412 39.412 40.707 -1.295 RESID 9 (D): H 9.023 9.023 8.439 0.584 RESID 10 (W): N 121.568 121.568 119.541 2.027 RESID 10 (W): HA 5.063 5.063 4.885 0.178 RESID 10 (W): C 175.997 175.997 176.559 -0.562 RESID 10 (W): CA 57.664 57.664 56.817 0.847 RESID 10 (W): CB 29.075 29.075 30.364 -1.289 RESID 10 (W): H 8.440 8.440 7.894 0.546 RESID 11 (L): N 123.195 123.195 126.141 -2.946 RESID 11 (L): HA 4.764 4.764 4.636 0.128 RESID 11 (L): C 176.837 176.837 176.999 -0.162 RESID 11 (L): CA 54.607 54.607 54.171 0.436 RESID 11 (L): CB 44.386 44.386 41.263 3.123 RESID 11 (L): H 9.613 9.613 8.888 0.725 RESID 12 (S): N 116.705 116.705 120.365 -3.660 RESID 12 (S): HA 5.389 5.389 4.606 0.783 RESID 12 (S): C 174.164 174.164 174.038 0.126 RESID 12 (S): CA 57.066 57.066 57.944 -0.878 RESID 12 (S): CB 65.488 65.488 63.604 1.884 RESID 12 (S): H 8.733 8.733 8.421 0.312 RESID 13 (H): N 123.615 123.615 126.850 -3.235 RESID 13 (H): HA 4.305 4.305 4.448 -0.143 RESID 13 (H): C 173.536 173.536 174.035 -0.499 RESID 13 (H): CA 57.277 57.277 54.942 2.335 RESID 13 (H): CB 31.952 31.952 30.912 1.040 RESID 13 (H): H 8.303 8.303 8.715 -0.412 RESID 14 (R): N 125.609 125.609 123.904 1.705 RESID 14 (R): HA 3.522 3.522 3.684 -0.162 RESID 14 (R): C 175.434 175.434 175.975 -0.541 RESID 14 (R): CA 58.414 58.414 59.062 -0.648 RESID 14 (R): CB 27.782 27.782 28.514 -0.732 RESID 14 (R): H 8.858 8.858 8.660 0.198 RESID 15 (D): HA 4.763 4.763 4.702 0.061 RESID 15 (D): C 174.250 174.250 174.938 -0.688 RESID 15 (D): CA 54.485 54.485 53.093 1.392 RESID 15 (D): CB 40.448 40.448 40.676 -0.228 RESID 16 (K): N 118.266 118.266 118.011 0.255 RESID 16 (K): HA 5.016 5.016 4.956 0.060 RESID 16 (K): C 175.472 175.472 174.534 0.938 RESID 16 (K): CA 55.564 55.564 54.712 0.852 RESID 16 (K): CB 38.305 38.305 37.272 1.033 RESID 16 (K): H 8.289 8.289 7.611 0.678 RESID 17 (C): N 118.232 118.232 118.101 0.131 RESID 17 (C): HA 5.934 5.934 5.078 0.856 RESID 17 (C): C 174.859 174.859 174.025 0.834 RESID 17 (C): CA 52.547 52.547 57.899 -5.352 RESID 17 (C): CB 43.197 43.197 28.873 14.324 RESID 17 (C): H 8.492 8.492 8.397 0.095 RESID 18 (F): N 121.121 121.121 120.535 0.586 RESID 18 (F): HA 6.246 6.246 5.714 0.532 RESID 18 (F): C 174.238 174.238 175.365 -1.127 RESID 18 (F): CA 56.427 56.427 55.362 1.065 RESID 18 (F): CB 43.190 43.190 42.810 0.380 RESID 18 (F): H 10.029 10.029 9.328 0.701 RESID 19 (H): N 122.393 122.393 120.127 2.266 RESID 19 (H): HA 4.363 4.363 4.587 -0.224 RESID 19 (H): C 172.933 172.933 172.648 0.285 RESID 19 (H): CA 55.082 55.082 54.449 0.633 RESID 19 (H): CB 30.399 30.399 32.396 -1.997 RESID 19 (H): H 8.624 8.624 9.250 -0.626 RESID 20 (V): N 128.351 128.351 128.302 0.049 RESID 20 (V): HA 4.191 4.191 3.804 0.387 RESID 20 (V): C 174.971 174.971 174.786 0.185 RESID 20 (V): CA 61.049 61.049 62.017 -0.968 RESID 20 (V): CB 32.109 32.109 30.184 1.925 RESID 20 (V): H 7.880 7.880 8.315 -0.435 RESID 21 (S): N 123.985 123.985 123.882 0.103 RESID 21 (S): HA 3.904 3.904 3.826 0.078 RESID 21 (S): C 173.842 173.842 174.418 -0.576 RESID 21 (S): CA 59.417 59.417 58.084 1.333 RESID 21 (S): CB 62.993 62.993 62.618 0.375 RESID 21 (S): H 8.802 8.802 8.207 0.595 RESID 22 (Q): N 118.390 118.390 124.745 -6.355 RESID 22 (Q): HA 4.273 4.273 4.345 -0.072 RESID 22 (Q): C 175.650 175.650 174.564 1.086 RESID 22 (Q): CA 55.726 55.726 55.596 0.130 RESID 22 (Q): CB 30.042 30.042 28.534 1.508 RESID 22 (Q): H 8.866 8.866 8.600 0.266 RESID 23 (V): N 113.258 113.258 113.549 -0.291 RESID 23 (V): HA 4.314 4.314 4.394 -0.080 RESID 23 (V): C 172.691 172.691 175.104 -2.413 RESID 23 (V): CA 59.786 59.786 59.515 0.271 RESID 23 (V): CB 34.368 34.368 33.493 0.875 RESID 23 (V): H 6.897 6.897 7.207 -0.310 RESID 24 (S): N 115.205 115.205 118.975 -3.770 RESID 24 (S): HA 4.894 4.894 5.411 -0.517 RESID 24 (S): C 173.846 173.846 174.061 -0.215 RESID 24 (S): CA 56.040 56.040 58.115 -2.075 RESID 24 (S): CB 65.361 65.361 65.072 0.289 RESID 24 (S): H 8.125 8.125 8.498 -0.373 RESID 25 (N): N 122.669 122.669 122.504 0.165 RESID 25 (N): HA 5.088 5.088 5.317 -0.229 RESID 25 (N): C 175.285 175.285 174.402 0.883 RESID 25 (N): CA 53.030 53.030 52.506 0.524 RESID 25 (N): CB 41.535 41.535 43.325 -1.790 RESID 25 (N): H 9.854 9.854 9.467 0.387 RESID 26 (T): N 113.569 113.569 112.092 1.477 RESID 26 (T): HA 5.520 5.520 5.352 0.168 RESID 26 (T): C 174.350 174.350 175.970 -1.620 RESID 26 (T): CA 61.930 61.930 61.359 0.571 RESID 26 (T): CB 70.719 70.719 70.458 0.261 RESID 26 (T): H 9.718 9.718 9.325 0.393 RESID 27 (W): N 121.857 121.857 122.915 -1.058 RESID 27 (W): HA 2.617 2.617 3.309 -0.692 RESID 27 (W): C 177.624 177.624 177.374 0.250 RESID 27 (W): CA 62.651 62.651 62.501 0.150 RESID 27 (W): CB 30.428 30.428 29.038 1.390 RESID 27 (W): H 7.836 7.836 8.582 -0.746 RESID 28 (E): N 114.949 114.949 116.494 -1.545 RESID 28 (E): HA 3.708 3.708 3.706 0.002 RESID 28 (E): C 178.928 178.928 178.839 0.089 RESID 28 (E): CA 59.589 59.589 59.449 0.140 RESID 28 (E): CB 29.480 29.480 29.146 0.334 RESID 28 (E): H 8.827 8.827 8.694 0.133 RESID 29 (E): N 118.462 118.462 120.166 -1.704 RESID 29 (E): HA 3.926 3.926 3.919 0.007 RESID 29 (E): C 179.587 179.587 178.960 0.627 RESID 29 (E): CA 58.569 58.569 58.619 -0.050 RESID 29 (E): CB 28.133 28.133 29.366 -1.233 RESID 29 (E): H 7.259 7.259 7.348 -0.089 RESID 30 (G): N 112.186 112.186 107.684 4.502 RESID 30 (G): C 173.516 173.516 175.523 -2.007 RESID 30 (G): CA 45.742 45.742 45.924 -0.182 RESID 30 (G): H 7.871 7.871 8.155 -0.284 RESID 31 (L): N 122.216 122.216 122.977 -0.761 RESID 31 (L): HA 3.345 3.345 3.768 -0.423 RESID 31 (L): C 179.828 179.828 178.481 1.347 RESID 31 (L): CA 58.955 58.955 57.554 1.401 RESID 31 (L): CB 41.475 41.475 41.135 0.340 RESID 31 (L): H 7.610 7.610 7.518 0.092 RESID 32 (V): N 118.301 118.301 118.541 -0.240 RESID 32 (V): HA 3.651 3.651 3.559 0.092 RESID 32 (V): C 179.041 179.041 178.230 0.811 RESID 32 (V): CA 65.867 65.867 66.160 -0.293 RESID 32 (V): CB 31.976 31.976 31.477 0.499 RESID 32 (V): H 7.571 7.571 7.388 0.183 RESID 33 (D): N 123.085 123.085 120.421 2.664 RESID 33 (D): HA 4.377 4.377 4.463 -0.087 RESID 33 (D): C 179.766 179.766 178.473 1.293 RESID 33 (D): CA 58.137 58.137 58.023 0.114 RESID 33 (D): CB 43.435 43.435 40.754 2.681 RESID 33 (D): H 7.924 7.924 7.813 0.111 RESID 34 (C): N 115.181 115.181 117.080 -1.899 RESID 34 (C): HA 4.504 4.504 4.567 -0.063 RESID 34 (C): C 177.697 177.697 177.161 0.536 RESID 34 (C): CA 56.070 56.070 61.086 -5.016 RESID 34 (C): CB 34.421 34.421 26.519 7.902 RESID 34 (C): H 8.486 8.486 7.947 0.539 RESID 35 (D): N 123.300 123.300 121.318 1.982 RESID 35 (D): HA 4.754 4.754 4.696 0.058 RESID 35 (D): C 180.457 180.457 179.309 1.148 RESID 35 (D): CA 58.270 58.270 57.489 0.781 RESID 35 (D): CB 42.143 42.143 40.290 1.853 RESID 35 (D): H 8.458 8.458 7.967 0.491 RESID 36 (G): N 107.140 107.140 108.983 -1.843 RESID 36 (G): C 175.345 175.345 175.585 -0.240 RESID 36 (G): CA 46.876 46.876 46.865 0.011 RESID 36 (G): H 8.281 8.281 8.146 0.135 RESID 37 (K): N 119.450 119.450 119.842 -0.392 RESID 37 (K): HA 4.546 4.546 4.537 0.009 RESID 37 (K): C 176.415 176.415 175.606 0.809 RESID 37 (K): CA 55.830 55.830 54.553 1.276 RESID 37 (K): CB 33.754 33.754 32.617 1.137 RESID 37 (K): H 7.587 7.587 7.644 -0.057 RESID 38 (G): N 109.781 109.781 107.310 2.471 RESID 38 (G): C 174.144 174.144 173.441 0.703 RESID 38 (G): CA 46.791 46.791 45.523 1.268 RESID 38 (G): H 8.205 8.205 7.825 0.380 RESID 39 (A): N 123.317 123.317 121.471 1.846 RESID 39 (A): HA 5.116 5.116 5.299 -0.183 RESID 39 (A): C 174.817 174.817 175.200 -0.383 RESID 39 (A): CA 50.174 50.174 50.505 -0.332 RESID 39 (A): CB 24.153 24.153 22.003 2.150 RESID 39 (A): H 8.107 8.107 7.695 0.412 RESID 40 (T): N 108.747 108.747 111.836 -3.089 RESID 40 (T): HA 5.080 5.080 4.727 0.353 RESID 40 (T): C 175.723 175.723 174.352 1.371 RESID 40 (T): CA 60.173 60.173 60.107 0.066 RESID 40 (T): CB 72.452 72.452 71.702 0.750 RESID 40 (T): H 8.566 8.566 9.020 -0.454 RESID 41 (L): N 123.750 123.750 126.967 -3.217 RESID 41 (L): HA 5.054 5.054 4.389 0.665 RESID 41 (L): C 177.800 177.800 177.258 0.542 RESID 41 (L): CA 56.676 56.676 55.614 1.062 RESID 41 (L): CB 44.624 44.624 42.436 2.188 RESID 41 (L): H 7.791 7.791 8.835 -1.044 RESID 42 (M): N 116.452 116.452 128.097 -11.645 RESID 42 (M): HA 4.098 4.098 4.371 -0.273 RESID 42 (M): C 174.097 174.097 174.693 -0.596 RESID 42 (M): CA 57.887 57.887 56.147 1.740 RESID 42 (M): CB 34.299 34.299 32.136 2.163 RESID 42 (M): H 7.983 7.983 8.890 -0.907 RESID 43 (L): N 128.106 128.106 128.586 -0.480 RESID 43 (L): HA 4.517 4.517 4.121 0.396 RESID 43 (L): C 174.928 174.928 175.171 -0.243 RESID 43 (L): CA 53.533 53.533 52.645 0.888 RESID 43 (L): CB 42.828 42.828 40.823 2.005 RESID 43 (L): H 8.078 8.078 8.544 -0.466 RESID 44 (I): N 118.686 118.686 124.790 -6.104 RESID 44 (I): HA 4.202 4.202 3.995 0.207 RESID 44 (I): C 175.736 175.736 175.366 0.370 RESID 44 (I): CA 61.051 61.051 61.888 -0.837 RESID 44 (I): CB 38.168 38.168 37.086 1.082 RESID 44 (I): H 5.273 5.273 7.844 -2.571 RESID 45 (Q): N 127.754 127.754 123.543 4.211 RESID 45 (Q): HA 4.179 4.179 4.423 -0.244 RESID 45 (Q): C 175.402 175.402 175.522 -0.120 RESID 45 (Q): CA 57.103 57.103 55.497 1.606 RESID 45 (Q): CB 30.833 30.833 29.894 0.939 RESID 45 (Q): H 9.722 9.722 8.424 1.298 RESID 46 (D): N 114.490 114.490 117.115 -2.625 RESID 46 (D): HA 4.644 4.644 4.780 -0.136 RESID 46 (D): C 175.286 175.286 175.289 -0.003 RESID 46 (D): CA 53.256 53.256 53.011 0.245 RESID 46 (D): CB 42.752 42.752 42.742 0.010 RESID 46 (D): H 7.545 7.545 7.566 -0.021 RESID 47 (Q): N 118.745 118.745 120.244 -1.499 RESID 47 (Q): HA 4.003 4.003 4.229 -0.226 RESID 47 (Q): C 177.858 177.858 177.559 0.299 RESID 47 (Q): CA 58.995 58.995 58.675 0.320 RESID 47 (Q): CB 28.468 28.468 29.159 -0.691 RESID 47 (Q): H 8.954 8.954 8.777 0.177 RESID 48 (E): N 121.721 121.721 119.751 1.970 RESID 48 (E): HA 4.082 4.082 4.078 0.004 RESID 48 (E): C 179.073 179.073 178.969 0.104 RESID 48 (E): CA 59.950 59.950 59.416 0.534 RESID 48 (E): CB 28.747 28.747 29.463 -0.716 RESID 48 (E): H 8.532 8.532 8.610 -0.078 RESID 49 (E): N 120.709 120.709 119.430 1.279 RESID 49 (E): HA 3.776 3.776 4.327 -0.551 RESID 49 (E): C 177.707 177.707 179.010 -1.303 RESID 49 (E): CA 59.829 59.829 58.971 0.858 RESID 49 (E): CB 30.627 30.627 29.181 1.446 RESID 49 (E): H 8.336 8.336 7.928 0.408 RESID 50 (L): N 118.070 118.070 119.653 -1.583 RESID 50 (L): HA 3.937 3.937 3.920 0.017 RESID 50 (L): C 177.342 177.342 179.178 -1.836 RESID 50 (L): CA 58.275 58.275 57.981 0.294 RESID 50 (L): CB 41.705 41.705 41.277 0.428 RESID 50 (L): H 7.175 7.175 7.588 -0.413 RESID 51 (R): N 117.898 117.898 118.311 -0.413 RESID 51 (R): HA 3.807 3.807 3.980 -0.173 RESID 51 (R): C 177.876 177.876 178.806 -0.930 RESID 51 (R): CA 59.373 59.373 58.588 0.785 RESID 51 (R): CB 29.928 29.928 29.631 0.297 RESID 51 (R): H 8.135 8.135 8.040 0.095 RESID 52 (F): N 118.865 118.865 121.153 -2.288 RESID 52 (F): HA 4.128 4.128 4.624 -0.496 RESID 52 (F): C 178.379 178.379 177.805 0.574 RESID 52 (F): CA 61.280 61.280 60.248 1.032 RESID 52 (F): CB 38.514 38.514 39.172 -0.658 RESID 52 (F): H 8.003 8.003 7.988 0.015 RESID 53 (L): N 122.451 122.451 121.701 0.750 RESID 53 (L): HA 3.404 3.404 3.646 -0.242 RESID 53 (L): C 178.870 178.870 178.934 -0.064 RESID 53 (L): CA 57.296 57.296 57.908 -0.612 RESID 53 (L): CB 41.331 41.331 41.599 -0.268 RESID 53 (L): H 7.824 7.824 8.295 -0.471 RESID 54 (L): N 117.828 117.828 117.907 -0.079 RESID 54 (L): HA 3.787 3.787 3.803 -0.016 RESID 54 (L): C 179.783 179.783 179.184 0.599 RESID 54 (L): CA 57.933 57.933 57.713 0.220 RESID 54 (L): CB 40.931 40.931 40.941 -0.010 RESID 54 (L): H 8.361 8.361 8.529 -0.168 RESID 55 (D): N 116.846 116.846 117.872 -1.026 RESID 55 (D): HA 4.377 4.377 4.291 0.086 RESID 55 (D): C 177.824 177.824 177.495 0.329 RESID 55 (D): CA 56.232 56.232 56.974 -0.742 RESID 55 (D): CB 40.833 40.833 40.367 0.466 RESID 55 (D): H 7.933 7.933 7.677 0.256 RESID 56 (S): N 114.399 114.399 113.899 0.500 RESID 56 (S): HA 4.122 4.122 4.216 -0.094 RESID 56 (S): C 174.277 174.277 176.089 -1.812 RESID 56 (S): CA 60.677 60.677 59.686 0.991 RESID 56 (S): CB 63.675 63.675 63.718 -0.043 RESID 56 (S): H 7.441 7.441 7.377 0.064 RESID 57 (I): N 121.159 121.159 122.386 -1.227 RESID 57 (I): HA 3.797 3.797 3.456 0.341 RESID 57 (I): C 175.873 175.873 177.446 -1.573 RESID 57 (I): CA 61.811 61.811 62.788 -0.977 RESID 57 (I): CB 38.566 38.566 37.370 1.196 RESID 57 (I): H 7.378 7.378 8.135 -0.757 RESID 58 (K): N 124.292 124.292 116.806 7.486 RESID 58 (K): HA 4.164 4.164 3.834 0.330 RESID 58 (K): C 177.266 177.266 177.481 -0.215 RESID 58 (K): CA 57.324 57.324 58.853 -1.530 RESID 58 (K): CB 32.290 32.290 30.435 1.855 RESID 58 (K): H 8.218 8.218 7.773 0.445 RESID 59 (E): N 119.807 119.807 119.504 0.303 RESID 59 (E): HA 4.351 4.351 4.376 -0.025 RESID 59 (E): C 176.023 176.023 177.533 -1.510 RESID 59 (E): CA 55.914 55.914 58.199 -2.285 RESID 59 (E): CB 28.831 28.831 30.299 -1.468 RESID 59 (E): H 7.761 7.761 8.399 -0.638 RESID 60 (K): N 120.606 120.606 112.115 8.491 RESID 60 (K): HA 4.157 4.157 4.071 0.087 RESID 60 (K): C 176.229 176.229 175.716 0.513 RESID 60 (K): CA 57.008 57.008 58.454 -1.446 RESID 60 (K): CB 32.431 32.431 31.128 1.303 RESID 60 (K): H 8.051 8.051 8.735 -0.683 RESID 61 (Y): N 115.876 115.876 117.386 -1.510 RESID 61 (Y): HA 4.594 4.594 4.445 0.149 RESID 61 (Y): C 175.714 175.714 175.381 0.333 RESID 61 (Y): CA 57.110 57.110 58.408 -1.298 RESID 61 (Y): CB 37.499 37.499 36.581 0.918 RESID 61 (Y): H 7.756 7.756 8.491 -0.735 RESID 62 (N): N 118.634 118.634 115.948 2.686 RESID 62 (N): HA 4.730 4.730 4.808 -0.078 RESID 62 (N): C 173.016 173.016 172.784 0.232 RESID 62 (N): CA 52.654 52.654 51.752 0.902 RESID 62 (N): CB 41.378 41.378 42.205 -0.827 RESID 62 (N): H 7.477 7.477 7.429 0.048 RESID 63 (S): N 115.211 115.211 115.422 -0.211 RESID 63 (S): HA 5.256 5.256 5.131 0.125 RESID 63 (S): C 172.817 172.817 172.389 0.428 RESID 63 (S): CA 57.506 57.506 57.045 0.461 RESID 63 (S): CB 63.821 63.821 65.042 -1.221 RESID 63 (S): H 8.107 8.107 7.963 0.144 RESID 64 (F): N 118.959 118.959 122.614 -3.655 RESID 64 (F): HA 4.588 4.588 4.891 -0.303 RESID 64 (F): C 175.495 175.495 175.448 0.047 RESID 64 (F): CA 55.442 55.442 55.484 -0.042 RESID 64 (F): CB 42.226 42.226 39.795 2.431 RESID 64 (F): H 8.735 8.735 8.729 0.006 RESID 65 (W): N 124.651 124.651 125.554 -0.903 RESID 65 (W): HA 5.743 5.743 4.932 0.811 RESID 65 (W): C 175.951 175.951 176.754 -0.803 RESID 65 (W): CA 58.078 58.078 58.471 -0.393 RESID 65 (W): CB 32.676 32.676 29.983 2.693 RESID 65 (W): H 10.282 10.282 9.104 1.178 RESID 66 (I): N 109.430 109.430 116.160 -6.730 RESID 66 (I): HA 5.274 5.274 5.213 0.061 RESID 66 (I): C 177.380 177.380 176.690 0.690 RESID 66 (I): CA 59.598 59.598 58.087 1.511 RESID 66 (I): CB 41.764 41.764 41.075 0.689 RESID 66 (I): H 8.443 8.443 8.843 -0.400 RESID 67 (G): N 111.319 111.319 108.217 3.102 RESID 67 (G): C 172.897 172.897 173.869 -0.972 RESID 67 (G): CA 49.995 49.995 45.833 4.162 RESID 67 (G): H 10.395 10.395 9.161 1.234 RESID 68 (L): N 127.499 127.499 122.637 4.862 RESID 68 (L): HA 4.884 4.884 4.330 0.554 RESID 68 (L): C 173.367 173.367 175.551 -2.184 RESID 68 (L): CA 54.637 54.637 54.093 0.545 RESID 68 (L): CB 46.081 46.081 42.274 3.807 RESID 68 (L): H 8.446 8.446 7.938 0.508 RESID 69 (R): N 124.432 124.432 122.395 2.037 RESID 69 (R): HA 4.910 4.910 4.509 0.401 RESID 69 (R): C 173.026 173.026 173.837 -0.811 RESID 69 (R): CA 55.478 55.478 54.001 1.478 RESID 69 (R): CB 34.344 34.344 33.191 1.153 RESID 69 (R): H 8.479 8.479 8.826 -0.347 RESID 70 (Y): N 128.687 128.687 126.800 1.887 RESID 70 (Y): HA 3.876 3.876 4.075 -0.199 RESID 70 (Y): C 175.118 175.118 175.035 0.083 RESID 70 (Y): CA 57.747 57.747 55.481 2.266 RESID 70 (Y): CB 38.231 38.231 38.065 0.166 RESID 70 (Y): H 7.936 7.936 8.123 -0.187 RESID 71 (T): N 120.097 120.097 121.579 -1.482 RESID 71 (T): HA 4.477 4.477 4.246 0.231 RESID 71 (T): C 172.547 172.547 172.831 -0.284 RESID 71 (T): CA 60.631 60.631 61.123 -0.492 RESID 71 (T): CB 71.324 71.324 68.800 2.524 RESID 71 (T): H 7.701 7.701 8.239 -0.538 RESID 72 (L): N 125.241 125.241 126.378 -1.137 RESID 72 (L): HA 4.266 4.266 4.572 -0.306 RESID 72 (L): C 175.916 175.916 174.549 1.367 RESID 72 (L): CA 52.874 52.874 51.458 1.416 RESID 72 (L): CB 41.820 41.820 42.593 -0.773 RESID 72 (L): H 8.487 8.487 8.024 0.463 RESID 73 (P): HA 4.409 4.409 4.561 -0.152 RESID 73 (P): C 176.278 176.278 175.095 1.183 RESID 73 (P): CA 63.549 63.549 62.671 0.878 RESID 73 (P): CB 34.136 34.136 32.218 1.918 RESID 74 (D): N 123.018 123.018 122.213 0.805 RESID 74 (D): HA 4.157 4.157 4.471 -0.314 RESID 74 (D): C 175.592 175.592 175.602 -0.010 RESID 74 (D): CA 56.528 56.528 54.576 1.952 RESID 74 (D): CB 39.688 39.688 41.765 -2.077 RESID 74 (D): H 8.716 8.716 7.904 0.812 RESID 75 (M): N 113.361 113.361 114.822 -1.461 RESID 75 (M): HA 3.319 3.319 3.356 -0.037 RESID 75 (M): C 174.354 174.354 173.943 0.411 RESID 75 (M): CA 56.042 56.042 57.143 -1.101 RESID 75 (M): CB 29.181 29.181 30.822 -1.641 RESID 75 (M): H 8.421 8.421 8.166 0.255 RESID 76 (N): N 112.997 112.997 116.160 -3.163 RESID 76 (N): HA 4.808 4.808 5.142 -0.334 RESID 76 (N): C 173.984 173.984 173.637 0.347 RESID 76 (N): CA 51.283 51.283 52.829 -1.546 RESID 76 (N): CB 41.823 41.823 40.960 0.863 RESID 76 (N): H 6.883 6.883 7.726 -0.843 RESID 77 (W): N 122.857 122.857 122.199 0.658 RESID 77 (W): HA 4.534 4.534 5.207 -0.673 RESID 77 (W): C 175.329 175.329 176.086 -0.757 RESID 77 (W): CA 57.615 57.615 56.981 0.634 RESID 77 (W): CB 30.117 30.117 29.309 0.808 RESID 77 (W): H 8.766 8.766 9.136 -0.370 RESID 78 (K): N 121.731 121.731 121.007 0.724 RESID 78 (K): HA 4.969 4.969 4.905 0.064 RESID 78 (K): C 177.225 177.225 175.521 1.704 RESID 78 (K): CA 55.149 55.149 55.097 0.051 RESID 78 (K): CB 36.697 36.697 36.781 -0.084 RESID 78 (K): H 8.584 8.584 8.544 0.040 RESID 79 (W): N 124.809 124.809 119.623 5.186 RESID 79 (W): HA 5.677 5.677 6.009 -0.332 RESID 79 (W): C 180.969 180.969 179.293 1.676 RESID 79 (W): CA 56.692 56.692 55.985 0.707 RESID 79 (W): CB 31.944 31.944 30.697 1.247 RESID 79 (W): H 9.045 9.045 8.631 0.414 RESID 80 (I): N 114.947 114.947 118.760 -3.813 RESID 80 (I): HA 4.355 4.355 3.908 0.447 RESID 80 (I): C 175.690 175.690 176.296 -0.606 RESID 80 (I): CA 63.782 63.782 64.358 -0.576 RESID 80 (I): CB 38.284 38.284 37.694 0.590 RESID 80 (I): H 8.493 8.493 8.502 -0.009 RESID 81 (N): N 116.185 116.185 118.056 -1.871 RESID 81 (N): HA 4.892 4.892 4.716 0.176 RESID 81 (N): C 176.344 176.344 176.131 0.213 RESID 81 (N): CA 52.787 52.787 52.586 0.201 RESID 81 (N): CB 37.778 37.778 37.669 0.110 RESID 81 (N): H 7.370 7.370 8.027 -0.657 RESID 82 (G): N 108.864 108.864 108.726 0.138 RESID 82 (G): C 174.321 174.321 174.288 0.033 RESID 82 (G): CA 45.306 45.306 45.145 0.161 RESID 82 (G): H 8.621 8.621 7.929 0.692 RESID 83 (S): N 116.447 116.447 116.179 0.268 RESID 83 (S): HA 4.688 4.688 4.827 -0.139 RESID 83 (S): C 174.042 174.042 174.308 -0.266 RESID 83 (S): CA 58.822 58.822 58.186 0.636 RESID 83 (S): CB 64.512 64.512 64.627 -0.115 RESID 83 (S): H 7.894 7.894 8.078 -0.184 RESID 84 (T): N 117.358 117.358 117.896 -0.538 RESID 84 (T): HA 4.628 4.628 4.812 -0.184 RESID 84 (T): C 174.906 174.906 174.814 0.092 RESID 84 (T): CA 62.727 62.727 62.291 0.436 RESID 84 (T): CB 70.047 70.047 71.003 -0.956 RESID 84 (T): H 8.710 8.710 8.620 0.090 RESID 85 (L): N 125.457 125.457 128.321 -2.864 RESID 85 (L): HA 4.419 4.419 4.776 -0.357 RESID 85 (L): C 175.973 175.973 176.031 -0.058 RESID 85 (L): CA 56.168 56.168 55.445 0.723 RESID 85 (L): CB 43.460 43.460 42.967 0.493 RESID 85 (L): H 8.244 8.244 8.284 -0.040 RESID 86 (N): N 126.729 126.729 125.455 1.274 RESID 86 (N): HA 5.062 5.062 4.791 0.271 RESID 86 (N): C 176.112 176.112 175.599 0.513 RESID 86 (N): CA 52.243 52.243 52.089 0.154 RESID 86 (N): CB 38.631 38.631 37.772 0.859 RESID 86 (N): H 9.042 9.042 9.120 -0.078 RESID 87 (S): N 120.386 120.386 119.481 0.905 RESID 87 (S): HA 4.606 4.606 4.361 0.245 RESID 87 (S): C 174.673 174.673 175.292 -0.619 RESID 87 (S): CA 59.908 59.908 60.216 -0.308 RESID 87 (S): CB 63.602 63.602 63.254 0.348 RESID 87 (S): H 8.724 8.724 8.211 0.513 RESID 88 (D): N 120.189 120.189 122.228 -2.039 RESID 88 (D): HA 4.577 4.577 4.559 0.018 RESID 88 (D): C 177.211 177.211 177.855 -0.644 RESID 88 (D): CA 55.987 55.987 56.947 -0.960 RESID 88 (D): CB 40.640 40.640 41.287 -0.647 RESID 88 (D): H 8.464 8.464 7.896 0.568 RESID 89 (V): N 118.259 118.259 113.923 4.336 RESID 89 (V): HA 3.987 3.987 4.098 -0.111 RESID 89 (V): C 175.071 175.071 175.868 -0.797 RESID 89 (V): CA 64.434 64.434 63.877 0.556 RESID 89 (V): CB 32.963 32.963 32.723 0.240 RESID 89 (V): H 7.783 7.783 7.992 -0.209 RESID 90 (L): N 118.198 118.198 121.298 -3.100 RESID 90 (L): HA 4.480 4.480 4.590 -0.110 RESID 90 (L): C 173.881 173.881 175.915 -2.034 RESID 90 (L): CA 54.366 54.366 53.615 0.751 RESID 90 (L): CB 44.266 44.266 42.785 1.481 RESID 90 (L): H 7.537 7.537 7.545 -0.008 RESID 91 (K): N 122.032 122.032 123.557 -1.525 RESID 91 (K): HA 4.433 4.433 4.414 0.019 RESID 91 (K): C 175.565 175.565 175.145 0.420 RESID 91 (K): CA 55.175 55.175 55.857 -0.682 RESID 91 (K): CB 33.177 33.177 32.079 1.098 RESID 91 (K): H 8.121 8.121 8.490 -0.369 RESID 92 (I): N 123.168 123.168 123.801 -0.633 RESID 92 (I): HA 4.267 4.267 4.245 0.022 RESID 92 (I): C 176.136 176.136 174.979 1.157 RESID 92 (I): CA 60.198 60.198 59.278 0.920 RESID 92 (I): CB 39.028 39.028 41.933 -2.905 RESID 92 (I): H 8.086 8.086 8.007 0.079 RESID 93 (T): N 119.647 119.647 117.806 1.841 RESID 93 (T): HA 4.487 4.487 4.986 -0.499 RESID 93 (T): C 173.748 173.748 174.838 -1.090 RESID 93 (T): CA 61.605 61.605 61.306 0.298 RESID 93 (T): CB 70.404 70.404 70.349 0.055 RESID 93 (T): H 8.238 8.238 8.033 0.205 RESID 94 (G): N 111.397 111.397 111.126 0.271 RESID 94 (G): C 172.757 172.757 172.790 -0.033 RESID 94 (G): CA 44.714 44.714 45.420 -0.706 RESID 94 (G): H 8.133 8.133 7.888 0.245 RESID 95 (D): N 119.905 119.905 119.221 0.684 RESID 95 (D): HA 4.743 4.743 4.474 0.269 RESID 95 (D): C 175.600 175.600 175.338 0.262 RESID 95 (D): CA 54.183 54.183 53.318 0.865 RESID 95 (D): CB 41.877 41.877 40.083 1.794 RESID 95 (D): H 8.285 8.285 7.500 0.785 RESID 96 (T): N 115.409 115.409 117.854 -2.445 RESID 96 (T): HA 4.136 4.136 4.460 -0.324 RESID 96 (T): C 173.508 173.508 174.009 -0.501 RESID 96 (T): CA 61.369 61.369 61.905 -0.536 RESID 96 (T): CB 69.775 69.775 69.915 -0.140 RESID 96 (T): H 7.936 7.936 8.313 -0.377 RESID 97 (E): N 123.162 123.162 121.758 1.404 RESID 97 (E): HA 4.224 4.224 4.109 0.115 RESID 97 (E): C 175.455 175.455 174.707 0.748 RESID 97 (E): CA 56.162 56.162 57.847 -1.685 RESID 97 (E): CB 30.688 30.688 27.970 2.718 RESID 97 (E): H 8.186 8.186 8.193 -0.007 RESID 98 (N): N 117.342 117.342 117.767 -0.425 RESID 98 (N): HA 4.521 4.521 4.892 -0.371 RESID 98 (N): C 174.251 174.251 173.930 0.321 RESID 98 (N): CA 53.449 53.449 52.212 1.237 RESID 98 (N): CB 40.229 40.229 41.924 -1.695 RESID 98 (N): H 7.997 7.997 8.238 -0.241 RESID 99 (D): N 120.235 120.235 119.893 0.342 RESID 99 (D): HA 4.593 4.593 4.633 -0.040 RESID 99 (D): C 176.261 176.261 175.729 0.532 RESID 99 (D): CA 55.138 55.138 53.401 1.736 RESID 99 (D): CB 40.395 40.395 40.981 -0.586 RESID 99 (D): H 8.365 8.365 8.712 -0.347 RESID 100 (S): N 116.248 116.248 114.838 1.410 RESID 100 (S): HA 4.990 4.990 5.097 -0.107 RESID 100 (S): C 172.411 172.411 174.084 -1.673 RESID 100 (S): CA 59.212 59.212 57.868 1.344 RESID 100 (S): CB 66.127 66.127 64.336 1.791 RESID 100 (S): H 7.862 7.862 7.630 0.232 RESID 101 (C): N 121.559 121.559 115.576 5.983 RESID 101 (C): HA 5.056 5.056 4.983 0.073 RESID 101 (C): C 172.356 172.356 173.358 -1.002 RESID 101 (C): CA 59.446 59.446 55.816 3.630 RESID 101 (C): CB 45.631 45.631 31.050 14.581 RESID 101 (C): H 9.231 9.231 9.243 -0.012 RESID 102 (A): N 124.390 124.390 122.514 1.876 RESID 102 (A): HA 5.380 5.380 5.637 -0.257 RESID 102 (A): C 175.442 175.442 175.787 -0.345 RESID 102 (A): CA 51.627 51.627 50.300 1.327 RESID 102 (A): CB 21.971 21.971 21.485 0.486 RESID 102 (A): H 8.393 8.393 8.924 -0.531 RESID 103 (A): N 120.824 120.824 122.958 -2.134 RESID 103 (A): HA 5.491 5.491 5.385 0.106 RESID 103 (A): C 176.664 176.664 175.413 1.251 RESID 103 (A): CA 50.383 50.383 50.491 -0.108 RESID 103 (A): CB 23.012 23.012 22.704 0.308 RESID 103 (A): H 8.859 8.859 9.294 -0.435 RESID 104 (I): N 119.488 119.488 121.142 -1.654 RESID 104 (I): HA 4.618 4.618 4.595 0.024 RESID 104 (I): C 175.968 175.968 176.128 -0.160 RESID 104 (I): CA 61.121 61.121 61.070 0.051 RESID 104 (I): CB 40.293 40.293 37.797 2.496 RESID 104 (I): H 9.301 9.301 8.850 0.451 RESID 105 (S): N 121.988 121.988 121.653 0.335 RESID 105 (S): HA 4.793 4.793 5.263 -0.470 RESID 105 (S): C 175.288 175.288 173.832 1.456 RESID 105 (S): CA 56.729 56.729 56.372 0.357 RESID 105 (S): CB 64.136 64.136 63.736 0.400 RESID 105 (S): H 8.747 8.747 8.396 0.351 RESID 106 (G): N 117.934 117.934 109.962 7.972 RESID 106 (G): C 173.274 173.274 173.287 -0.013 RESID 106 (G): CA 47.861 47.861 45.351 2.510 RESID 106 (G): H 9.283 9.283 7.360 1.923 RESID 107 (D): N 122.936 122.936 120.624 2.312 RESID 107 (D): HA 4.633 4.633 4.539 0.094 RESID 107 (D): C 174.997 174.997 175.946 -0.949 RESID 107 (D): CA 53.502 53.502 55.203 -1.701 RESID 107 (D): CB 40.928 40.928 41.219 -0.291 RESID 107 (D): H 8.420 8.420 8.444 -0.024 RESID 108 (K): N 116.770 116.770 118.575 -1.805 RESID 108 (K): HA 4.724 4.724 4.461 0.263 RESID 108 (K): C 173.949 173.949 175.489 -1.540 RESID 108 (K): CA 54.743 54.743 54.380 0.363 RESID 108 (K): CB 35.423 35.423 33.520 1.903 RESID 108 (K): H 7.764 7.764 7.660 0.104 RESID 109 (V): N 120.190 120.190 121.311 -1.121 RESID 109 (V): HA 4.731 4.731 4.629 0.102 RESID 109 (V): C 175.297 175.297 176.033 -0.736 RESID 109 (V): CA 62.009 62.009 61.937 0.072 RESID 109 (V): CB 31.996 31.996 31.595 0.401 RESID 109 (V): H 8.315 8.315 8.705 -0.390 RESID 110 (T): N 121.358 121.358 118.864 2.494 RESID 110 (T): HA 4.765 4.765 4.569 0.196 RESID 110 (T): C 172.026 172.026 172.738 -0.712 RESID 110 (T): CA 59.150 59.150 59.679 -0.529 RESID 110 (T): CB 71.063 71.063 71.626 -0.563 RESID 110 (T): H 9.253 9.253 9.124 0.129 RESID 111 (F): N 116.390 116.390 114.448 1.942 RESID 111 (F): HA 5.603 5.603 5.604 -0.001 RESID 111 (F): C 174.645 174.645 173.871 0.774 RESID 111 (F): CA 55.962 55.962 56.243 -0.281 RESID 111 (F): CB 41.976 41.976 42.516 -0.540 RESID 111 (F): H 7.934 7.934 8.052 -0.118 RESID 112 (E): N 119.577 119.577 121.796 -2.219 RESID 112 (E): HA 4.920 4.920 5.001 -0.081 RESID 112 (E): C 175.303 175.303 175.312 -0.009 RESID 112 (E): CA 54.687 54.687 54.082 0.605 RESID 112 (E): CB 34.154 34.154 33.695 0.459 RESID 112 (E): H 9.266 9.266 9.092 0.174 RESID 113 (S): N 114.911 114.911 116.692 -1.781 RESID 113 (S): HA 4.706 4.706 4.715 -0.009 RESID 113 (S): C 178.063 178.063 176.276 1.787 RESID 113 (S): CA 59.218 59.218 58.614 0.604 RESID 113 (S): CB 63.646 63.646 63.676 -0.030 RESID 113 (S): H 8.880 8.880 8.666 0.214 RESID 114 (C): N 125.039 125.039 123.574 1.465 RESID 114 (C): HA 4.271 4.271 3.550 0.721 RESID 114 (C): C 174.382 174.382 176.230 -1.848 RESID 114 (C): CA 59.652 59.652 61.520 -1.868 RESID 114 (C): CB 45.624 45.624 25.898 19.726 RESID 114 (C): H 9.143 9.143 8.294 0.849 RESID 115 (N): N 116.644 116.644 114.905 1.739 RESID 115 (N): HA 5.076 5.076 4.583 0.493 RESID 115 (N): C 175.268 175.268 175.356 -0.088 RESID 115 (N): CA 53.105 53.105 53.535 -0.430 RESID 115 (N): CB 38.085 38.085 38.401 -0.316 RESID 115 (N): H 8.251 8.251 8.574 -0.323 RESID 116 (S): N 117.296 117.296 116.879 0.417 RESID 116 (S): HA 4.509 4.509 4.509 0.000 RESID 116 (S): C 170.342 170.342 174.223 -3.881 RESID 116 (S): CA 59.592 59.592 58.392 1.200 RESID 116 (S): CB 63.948 63.948 64.652 -0.704 RESID 116 (S): H 7.988 7.988 8.100 -0.112 RESID 117 (D): N 119.393 119.393 123.712 -4.319 RESID 117 (D): HA 4.833 4.833 5.029 -0.196 RESID 117 (D): C 174.981 174.981 175.361 -0.380 RESID 117 (D): CA 53.331 53.331 54.042 -0.711 RESID 117 (D): CB 41.632 41.632 41.028 0.605 RESID 117 (D): H 8.027 8.027 8.685 -0.658 RESID 118 (N): N 121.127 121.127 122.911 -1.784 RESID 118 (N): HA 4.940 4.940 5.015 -0.075 RESID 118 (N): C 176.169 176.169 174.542 1.627 RESID 118 (N): CA 52.074 52.074 52.031 0.043 RESID 118 (N): CB 41.232 41.232 42.315 -1.083 RESID 118 (N): H 8.634 8.634 9.049 -0.415 RESID 119 (R): N 118.108 118.108 118.444 -0.336 RESID 119 (R): HA 4.491 4.491 5.955 -1.464 RESID 119 (R): C 174.125 174.125 176.342 -2.217 RESID 119 (R): CA 56.668 56.668 54.979 1.689 RESID 119 (R): CB 32.343 32.343 32.602 -0.259 RESID 119 (R): H 6.943 6.943 8.661 -1.718 RESID 120 (W): N 113.700 113.700 115.864 -2.164 RESID 120 (W): HA 5.725 5.725 5.388 0.337 RESID 120 (W): C 173.109 173.109 173.618 -0.509 RESID 120 (W): CA 57.648 57.648 56.797 0.851 RESID 120 (W): CB 33.071 33.071 32.267 0.804 RESID 120 (W): H 8.511 8.511 8.146 0.365 RESID 121 (I): N 117.255 117.255 119.726 -2.471 RESID 121 (I): HA 5.338 5.338 5.028 0.310 RESID 121 (I): C 176.617 176.617 175.370 1.247 RESID 121 (I): CA 59.430 59.430 59.255 0.175 RESID 121 (I): CB 41.408 41.408 40.989 0.419 RESID 121 (I): H 7.551 7.551 9.139 -1.588 RESID 122 (C): N 122.116 122.116 126.293 -4.177 RESID 122 (C): HA 6.004 6.004 5.357 0.647 RESID 122 (C): C 174.897 174.897 174.105 0.792 RESID 122 (C): CA 51.576 51.576 57.722 -6.146 RESID 122 (C): CB 39.418 39.418 29.323 10.095 RESID 122 (C): H 9.449 9.449 9.174 0.275 RESID 123 (Q): N 118.635 118.635 120.626 -1.991 RESID 123 (Q): HA 6.227 6.227 6.164 0.063 RESID 123 (Q): C 174.014 174.014 174.719 -0.705 RESID 123 (Q): CA 53.829 53.829 53.651 0.178 RESID 123 (Q): CB 34.972 34.972 32.950 2.022 RESID 123 (Q): H 10.073 10.073 9.752 0.321 RESID 124 (K): N 121.677 121.677 121.836 -0.159 RESID 124 (K): HA 4.839 4.839 4.552 0.287 RESID 124 (K): C 174.809 174.809 175.368 -0.559 RESID 124 (K): CA 55.403 55.403 54.554 0.849 RESID 124 (K): CB 37.577 37.577 34.711 2.866 RESID 124 (K): H 9.115 9.115 8.934 0.181 RESID 125 (E): N 122.487 122.487 127.675 -5.188 RESID 125 (E): HA 4.575 4.575 4.189 0.386 RESID 125 (E): C 176.057 176.057 175.617 0.440 RESID 125 (E): CA 56.021 56.021 57.355 -1.334 RESID 125 (E): CB 31.152 31.152 29.447 1.706 RESID 125 (E): H 8.695 8.695 8.946 -0.251 RESID 126 (L): N 123.898 123.898 128.049 -4.151 RESID 126 (L): HA 4.139 4.139 4.235 -0.096 RESID 126 (L): C 176.479 176.479 176.126 0.353 RESID 126 (L): CA 55.583 55.583 55.016 0.567 RESID 126 (L): CB 42.625 42.625 42.942 -0.317 RESID 126 (L): H 8.332 8.332 8.298 0.034 RESID 127 (Y): N 118.052 118.052 113.612 4.440 RESID 127 (Y): HA 4.529 4.529 4.433 0.096 RESID 127 (Y): C 175.072 175.072 173.090 1.982 RESID 127 (Y): CA 57.486 57.486 57.144 0.342 RESID 127 (Y): CB 38.869 38.869 42.136 -3.267 RESID 127 (Y): H 8.028 8.028 7.531 0.497 RESID 128 (H): N 120.723 120.723 115.404 5.319 RESID 128 (H): HA 4.584 4.584 4.929 -0.345 RESID 128 (H): C 174.487 174.487 173.284 1.203 RESID 128 (H): CA 55.688 55.688 54.426 1.262 RESID 128 (H): CB 30.515 30.515 32.294 -1.779 RESID 128 (H): H 8.014 8.014 8.233 -0.219 RESID 129 (E): N 122.855 122.855 119.630 3.225 RESID 129 (E): HA 4.284 4.284 4.819 -0.535 RESID 129 (E): C 176.492 176.492 175.198 1.294 RESID 129 (E): CA 56.817 56.817 54.965 1.852 RESID 129 (E): CB 30.472 30.472 32.890 -2.418 RESID 129 (E): H 8.424 8.424 8.753 -0.329 RESID 130 (T): N 116.228 116.228 113.508 2.720 RESID 130 (T): HA 4.339 4.339 4.584 -0.245 RESID 130 (T): C 174.589 174.589 173.484 1.105 RESID 130 (T): CA 62.205 62.205 61.238 0.967 RESID 130 (T): CB 69.939 69.939 70.250 -0.311 RESID 130 (T): H 8.311 8.311 8.326 -0.015 RESID 131 (L): N 124.856 124.856 119.979 4.877 RESID 131 (L): HA 4.410 4.410 4.120 0.290 RESID 131 (L): C 177.438 177.438 176.234 1.204 RESID 131 (L): CA 55.362 55.362 55.276 0.086 RESID 131 (L): CB 42.356 42.356 41.878 0.478 RESID 131 (L): H 8.294 8.294 8.761 -0.467 RESID 132 (S): N 116.127 116.127 113.495 2.632 RESID 132 (S): HA 4.397 4.397 4.155 0.242 RESID 132 (S): C 174.250 174.250 173.147 1.103 RESID 132 (S): CA 58.571 58.571 59.397 -0.826 RESID 132 (S): CB 63.862 63.862 63.236 0.626 RESID 132 (S): H 8.255 8.255 8.579 -0.324 RESID 133 (N): N 120.181 120.181 118.270 1.911 RESID 133 (N): HA 4.692 4.692 5.028 -0.336 RESID 133 (N): C 174.658 174.658 173.425 1.233 RESID 133 (N): CA 53.339 53.339 53.603 -0.265 RESID 133 (N): CB 38.838 38.838 41.904 -3.066 RESID 133 (N): H 8.293 8.293 8.515 -0.222 RESID 134 (Y): N 120.605 120.605 113.829 6.776 RESID 134 (Y): HA 4.573 4.573 4.815 -0.242 RESID 134 (Y): C 175.726 175.726 173.577 2.149 RESID 134 (Y): CA 58.149 58.149 57.443 0.706 RESID 134 (Y): CB 38.845 38.845 38.769 0.076 RESID 134 (Y): H 8.067 8.067 7.487 0.580 RESID 135 (V): N 122.466 122.466 122.976 -0.510 RESID 135 (V): HA 4.047 4.047 4.105 -0.058 RESID 135 (V): C 176.130 176.130 176.331 -0.201 RESID 135 (V): CA 62.546 62.546 61.995 0.551 RESID 135 (V): CB 32.778 32.778 32.892 -0.114 RESID 135 (V): H 7.952 7.952 8.570 -0.618 RESID 136 (G): N 111.336 111.336 106.717 4.619 RESID 136 (G): C 173.652 173.652 172.895 0.757 RESID 136 (G): CA 45.218 45.218 45.927 -0.709 RESID 136 (G): H 7.915 7.915 7.799 0.116 RESID 137 (Y): N 119.801 119.801 122.142 -2.341 RESID 137 (Y): HA 4.564 4.564 4.750 -0.186 RESID 137 (Y): C 176.375 176.375 175.701 0.674 RESID 137 (Y): CA 58.168 58.168 57.425 0.744 RESID 137 (Y): CB 38.925 38.925 38.873 0.052 RESID 137 (Y): H 7.994 7.994 8.581 -0.587 RESID 138 (G): N 110.979 110.979 107.310 3.669 RESID 138 (G): C 173.159 173.159 173.953 -0.794 RESID 138 (G): CA 45.375 45.375 45.224 0.151 RESID 138 (G): H 8.345 8.345 8.482 -0.137 N HA C CA CB H RESID 3 (K): 1.854 -0.046 2.110 -0.561 -0.491 0.459 RESID 4 (L): 0.853 -0.096 -0.318 -0.022 -0.234 -0.395 RESID 5 (E): 5.043 -0.059 1.618 -0.822 -1.157 -0.036 RESID 6 (C): 0.065 0.068 -0.331 -3.152 9.773 0.293 RESID 7 (P): ----- -0.195 -1.824 -0.196 -1.135 ----- RESID 8 (Q): 1.234 0.085 0.430 -0.474 0.415 -0.330 RESID 9 (D): -0.941 -0.136 0.571 1.890 -1.295 0.584 RESID 10 (W): 2.027 0.178 -0.562 0.847 -1.289 0.546 RESID 11 (L): -2.946 0.128 -0.162 0.436 3.123 0.725 RESID 12 (S): -3.660 0.783 0.126 -0.878 1.884 0.312 RESID 13 (H): -3.235 -0.143 -0.499 2.335 1.040 -0.412 RESID 14 (R): 1.705 -0.162 -0.541 -0.648 -0.732 0.198 RESID 15 (D): ----- 0.061 -0.688 1.392 -0.228 ----- RESID 16 (K): 0.255 0.060 0.938 0.852 1.033 0.678 RESID 17 (C): 0.131 0.856 0.834 -5.352 14.324 0.095 RESID 18 (F): 0.586 0.532 -1.127 1.065 0.380 0.701 RESID 19 (H): 2.266 -0.224 0.285 0.633 -1.997 -0.626 RESID 20 (V): 0.049 0.387 0.185 -0.968 1.925 -0.435 RESID 21 (S): 0.103 0.078 -0.576 1.333 0.375 0.595 RESID 22 (Q): -6.355 -0.072 1.086 0.130 1.508 0.266 RESID 23 (V): -0.291 -0.080 -2.413 0.271 0.875 -0.310 RESID 24 (S): -3.770 -0.517 -0.215 -2.075 0.289 -0.373 RESID 25 (N): 0.165 -0.229 0.883 0.524 -1.790 0.387 RESID 26 (T): 1.477 0.168 -1.620 0.571 0.261 0.393 RESID 27 (W): -1.058 -0.692 0.250 0.150 1.390 -0.746 RESID 28 (E): -1.545 0.002 0.089 0.140 0.334 0.133 RESID 29 (E): -1.704 0.007 0.627 -0.050 -1.233 -0.089 RESID 30 (G): 4.502 ----- -2.007 -0.182 ----- -0.284 RESID 31 (L): -0.761 -0.423 1.347 1.401 0.340 0.092 RESID 32 (V): -0.240 0.092 0.811 -0.293 0.499 0.183 RESID 33 (D): 2.664 -0.087 1.293 0.114 2.681 0.111 RESID 34 (C): -1.899 -0.063 0.536 -5.016 7.902 0.539 RESID 35 (D): 1.982 0.058 1.148 0.781 1.853 0.491 RESID 36 (G): -1.843 ----- -0.240 0.011 ----- 0.135 RESID 37 (K): -0.392 0.009 0.809 1.276 1.137 -0.057 RESID 38 (G): 2.471 ----- 0.703 1.268 ----- 0.380 RESID 39 (A): 1.846 -0.183 -0.383 -0.332 2.150 0.412 RESID 40 (T): -3.089 0.353 1.371 0.066 0.750 -0.454 RESID 41 (L): -3.217 0.665 0.542 1.062 2.188 -1.044 RESID 42 (M): -11.645 -0.273 -0.596 1.740 2.163 -0.907 RESID 43 (L): -0.480 0.396 -0.243 0.888 2.005 -0.466 RESID 44 (I): -6.104 0.207 0.370 -0.837 1.082 -2.571 RESID 45 (Q): 4.211 -0.244 -0.120 1.606 0.939 1.298 RESID 46 (D): -2.625 -0.136 -0.003 0.245 0.010 -0.021 RESID 47 (Q): -1.499 -0.226 0.299 0.320 -0.691 0.177 RESID 48 (E): 1.970 0.004 0.104 0.534 -0.716 -0.078 RESID 49 (E): 1.279 -0.551 -1.303 0.858 1.446 0.408 RESID 50 (L): -1.583 0.017 -1.836 0.294 0.428 -0.413 RESID 51 (R): -0.413 -0.173 -0.930 0.785 0.297 0.095 RESID 52 (F): -2.288 -0.496 0.574 1.032 -0.658 0.015 RESID 53 (L): 0.750 -0.242 -0.064 -0.612 -0.268 -0.471 RESID 54 (L): -0.079 -0.016 0.599 0.220 -0.010 -0.168 RESID 55 (D): -1.026 0.086 0.329 -0.742 0.466 0.256 RESID 56 (S): 0.500 -0.094 -1.812 0.991 -0.043 0.064 RESID 57 (I): -1.227 0.341 -1.573 -0.977 1.196 -0.757 RESID 58 (K): 7.486 0.330 -0.215 -1.530 1.855 0.445 RESID 59 (E): 0.303 -0.025 -1.510 -2.285 -1.468 -0.638 RESID 60 (K): 8.491 0.087 0.513 -1.446 1.303 -0.683 RESID 61 (Y): -1.510 0.149 0.333 -1.298 0.918 -0.735 RESID 62 (N): 2.686 -0.078 0.232 0.902 -0.827 0.048 RESID 63 (S): -0.211 0.125 0.428 0.461 -1.221 0.144 RESID 64 (F): -3.655 -0.303 0.047 -0.042 2.431 0.006 RESID 65 (W): -0.903 0.811 -0.803 -0.393 2.693 1.178 RESID 66 (I): -6.730 0.061 0.690 1.511 0.689 -0.400 RESID 67 (G): 3.102 ----- -0.972 4.162 ----- 1.234 RESID 68 (L): 4.862 0.554 -2.184 0.545 3.807 0.508 RESID 69 (R): 2.037 0.401 -0.811 1.478 1.153 -0.347 RESID 70 (Y): 1.887 -0.199 0.083 2.266 0.166 -0.187 RESID 71 (T): -1.482 0.231 -0.284 -0.492 2.524 -0.538 RESID 72 (L): -1.137 -0.306 1.367 1.416 -0.773 0.463 RESID 73 (P): ----- -0.152 1.183 0.878 1.918 ----- RESID 74 (D): 0.805 -0.314 -0.010 1.952 -2.077 0.812 RESID 75 (M): -1.461 -0.037 0.411 -1.101 -1.641 0.255 RESID 76 (N): -3.163 -0.334 0.347 -1.546 0.863 -0.843 RESID 77 (W): 0.658 -0.673 -0.757 0.634 0.808 -0.370 RESID 78 (K): 0.724 0.064 1.704 0.051 -0.084 0.040 RESID 79 (W): 5.186 -0.332 1.676 0.707 1.247 0.414 RESID 80 (I): -3.813 0.447 -0.606 -0.576 0.590 -0.009 RESID 81 (N): -1.871 0.176 0.213 0.201 0.110 -0.657 RESID 82 (G): 0.138 ----- 0.033 0.161 ----- 0.692 RESID 83 (S): 0.268 -0.139 -0.266 0.636 -0.115 -0.184 RESID 84 (T): -0.538 -0.184 0.092 0.436 -0.956 0.090 RESID 85 (L): -2.864 -0.357 -0.058 0.723 0.493 -0.040 RESID 86 (N): 1.274 0.271 0.513 0.154 0.859 -0.078 RESID 87 (S): 0.905 0.245 -0.619 -0.308 0.348 0.513 RESID 88 (D): -2.039 0.018 -0.644 -0.960 -0.647 0.568 RESID 89 (V): 4.336 -0.111 -0.797 0.556 0.240 -0.209 RESID 90 (L): -3.100 -0.110 -2.034 0.751 1.481 -0.008 RESID 91 (K): -1.525 0.019 0.420 -0.682 1.098 -0.369 RESID 92 (I): -0.633 0.022 1.157 0.920 -2.905 0.079 RESID 93 (T): 1.841 -0.499 -1.090 0.298 0.055 0.205 RESID 94 (G): 0.271 ----- -0.033 -0.706 ----- 0.245 RESID 95 (D): 0.684 0.269 0.262 0.865 1.794 0.785 RESID 96 (T): -2.445 -0.324 -0.501 -0.536 -0.140 -0.377 RESID 97 (E): 1.404 0.115 0.748 -1.685 2.718 -0.007 RESID 98 (N): -0.425 -0.371 0.321 1.237 -1.695 -0.241 RESID 99 (D): 0.342 -0.040 0.532 1.736 -0.586 -0.347 RESID 100 (S): 1.410 -0.107 -1.673 1.344 1.791 0.232 RESID 101 (C): 5.983 0.073 -1.002 3.630 14.581 -0.012 RESID 102 (A): 1.876 -0.257 -0.345 1.327 0.486 -0.531 RESID 103 (A): -2.134 0.106 1.251 -0.108 0.308 -0.435 RESID 104 (I): -1.654 0.024 -0.160 0.051 2.496 0.451 RESID 105 (S): 0.335 -0.470 1.456 0.357 0.400 0.351 RESID 106 (G): 7.972 ----- -0.013 2.510 ----- 1.923 RESID 107 (D): 2.312 0.094 -0.949 -1.701 -0.291 -0.024 RESID 108 (K): -1.805 0.263 -1.540 0.363 1.903 0.104 RESID 109 (V): -1.121 0.102 -0.736 0.072 0.401 -0.390 RESID 110 (T): 2.494 0.196 -0.712 -0.529 -0.563 0.129 RESID 111 (F): 1.942 -0.001 0.774 -0.281 -0.540 -0.118 RESID 112 (E): -2.219 -0.081 -0.009 0.605 0.459 0.174 RESID 113 (S): -1.781 -0.009 1.787 0.604 -0.030 0.214 RESID 114 (C): 1.465 0.721 -1.848 -1.868 19.726 0.849 RESID 115 (N): 1.739 0.493 -0.088 -0.430 -0.316 -0.323 RESID 116 (S): 0.417 0.000 -3.881 1.200 -0.704 -0.112 RESID 117 (D): -4.319 -0.196 -0.380 -0.711 0.605 -0.658 RESID 118 (N): -1.784 -0.075 1.627 0.043 -1.083 -0.415 RESID 119 (R): -0.336 -1.464 -2.217 1.689 -0.259 -1.718 RESID 120 (W): -2.164 0.337 -0.509 0.851 0.804 0.365 RESID 121 (I): -2.471 0.310 1.247 0.175 0.419 -1.588 RESID 122 (C): -4.177 0.647 0.792 -6.146 10.095 0.275 RESID 123 (Q): -1.991 0.063 -0.705 0.178 2.022 0.321 RESID 124 (K): -0.159 0.287 -0.559 0.849 2.866 0.181 RESID 125 (E): -5.188 0.386 0.440 -1.334 1.706 -0.251 RESID 126 (L): -4.151 -0.096 0.353 0.567 -0.317 0.034 RESID 127 (Y): 4.440 0.096 1.982 0.342 -3.267 0.497 RESID 128 (H): 5.319 -0.345 1.203 1.262 -1.779 -0.219 RESID 129 (E): 3.225 -0.535 1.294 1.852 -2.418 -0.329 RESID 130 (T): 2.720 -0.245 1.105 0.967 -0.311 -0.015 RESID 131 (L): 4.877 0.290 1.204 0.086 0.478 -0.467 RESID 132 (S): 2.632 0.242 1.103 -0.826 0.626 -0.324 RESID 133 (N): 1.911 -0.336 1.233 -0.265 -3.066 -0.222 RESID 134 (Y): 6.776 -0.242 2.149 0.706 0.076 0.580 RESID 135 (V): -0.510 -0.058 -0.201 0.551 -0.114 -0.618 RESID 136 (G): 4.619 ----- 0.757 -0.709 ----- 0.116 RESID 137 (Y): -2.341 -0.186 0.674 0.744 0.052 -0.587 RESID 138 (G): 3.669 ----- -0.794 0.151 ----- -0.137 DATA CS_STAT_INFO N RMS: 3.023 ppm Count: 133 Average Difference: -0.091 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 146 Average Difference: -0.002 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 137 Average Difference: -0.032 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.375 ppm Count: 137 Average Difference: -0.161 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 3.184 ppm Count: 128 Average Difference: -0.929 +/- 3.057 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 133 Average Difference: 0.012 +/- 0.565 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.384 4.384 5.064 -0.680 RESID 2 (A): C 177.184 177.184 176.875 0.309 RESID 2 (A): CA 52.459 52.459 51.279 1.180 RESID 2 (A): CB 19.488 19.488 21.561 -2.074 RESID 3 (K): N 120.996 120.996 121.269 -0.273 RESID 3 (K): HA 4.319 4.319 4.127 0.192 RESID 3 (K): C 176.038 176.038 176.654 -0.616 RESID 3 (K): CA 56.188 56.188 57.846 -1.658 RESID 3 (K): CB 33.261 33.261 33.114 0.147 RESID 3 (K): H 8.272 8.272 8.786 -0.514 RESID 4 (L): N 124.847 124.847 117.395 7.452 RESID 4 (L): HA 4.396 4.396 4.650 -0.254 RESID 4 (L): C 175.745 175.745 175.566 0.179 RESID 4 (L): CA 54.792 54.792 53.072 1.720 RESID 4 (L): CB 42.683 42.683 45.181 -2.498 RESID 4 (L): H 8.247 8.247 7.638 0.609 RESID 5 (E): N 120.599 120.599 118.786 1.813 RESID 5 (E): HA 4.519 4.519 4.667 -0.148 RESID 5 (E): C 176.076 176.076 175.797 0.279 RESID 5 (E): CA 54.997 54.997 55.090 -0.093 RESID 5 (E): CB 32.353 32.353 31.478 0.875 RESID 5 (E): H 8.093 8.093 8.397 -0.304 RESID 6 (C): N 120.079 120.079 119.191 0.888 RESID 6 (C): HA 4.736 4.736 4.853 -0.117 RESID 6 (C): C 172.237 172.237 172.623 -0.386 RESID 6 (C): CA 53.218 53.218 55.793 -2.575 RESID 6 (C): CB 37.445 37.445 27.816 9.629 RESID 6 (C): H 8.750 8.750 8.476 0.274 RESID 7 (P): HA 4.349 4.349 4.608 -0.259 RESID 7 (P): C 176.014 176.014 178.128 -2.114 RESID 7 (P): CA 62.472 62.472 62.627 -0.154 RESID 7 (P): CB 31.201 31.201 32.481 -1.280 RESID 8 (Q): N 120.940 120.940 119.156 1.784 RESID 8 (Q): HA 4.108 4.108 4.021 0.087 RESID 8 (Q): C 176.701 176.701 176.436 0.265 RESID 8 (Q): CA 58.086 58.086 58.702 -0.616 RESID 8 (Q): CB 28.843 28.843 28.399 0.444 RESID 8 (Q): H 8.443 8.443 8.795 -0.352 RESID 9 (D): N 116.982 116.982 118.386 -1.404 RESID 9 (D): HA 4.516 4.516 4.598 -0.082 RESID 9 (D): C 176.201 176.201 175.581 0.620 RESID 9 (D): CA 56.613 56.613 55.089 1.524 RESID 9 (D): CB 39.412 39.412 40.502 -1.091 RESID 9 (D): H 9.023 9.023 8.478 0.545 RESID 10 (W): N 121.568 121.568 119.484 2.084 RESID 10 (W): HA 5.063 5.063 5.112 -0.049 RESID 10 (W): C 175.997 175.997 176.429 -0.432 RESID 10 (W): CA 57.664 57.664 56.398 1.266 RESID 10 (W): CB 29.075 29.075 30.166 -1.091 RESID 10 (W): H 8.440 8.440 7.741 0.699 RESID 11 (L): N 123.195 123.195 127.135 -3.940 RESID 11 (L): HA 4.764 4.764 4.533 0.231 RESID 11 (L): C 176.837 176.837 177.331 -0.494 RESID 11 (L): CA 54.607 54.607 54.349 0.258 RESID 11 (L): CB 44.386 44.386 41.386 3.000 RESID 11 (L): H 9.613 9.613 9.335 0.278 RESID 12 (S): N 116.705 116.705 120.628 -3.923 RESID 12 (S): HA 5.389 5.389 4.383 1.006 RESID 12 (S): C 174.164 174.164 173.951 0.213 RESID 12 (S): CA 57.066 57.066 58.627 -1.561 RESID 12 (S): CB 65.488 65.488 62.881 2.607 RESID 12 (S): H 8.733 8.733 8.597 0.136 RESID 13 (H): N 123.615 123.615 127.004 -3.389 RESID 13 (H): HA 4.305 4.305 4.498 -0.193 RESID 13 (H): C 173.536 173.536 174.462 -0.926 RESID 13 (H): CA 57.277 57.277 55.282 1.995 RESID 13 (H): CB 31.952 31.952 31.027 0.925 RESID 13 (H): H 8.303 8.303 8.569 -0.266 RESID 14 (R): N 125.609 125.609 125.249 0.360 RESID 14 (R): HA 3.522 3.522 3.518 0.004 RESID 14 (R): C 175.434 175.434 176.310 -0.876 RESID 14 (R): CA 58.414 58.414 59.449 -1.035 RESID 14 (R): CB 27.782 27.782 28.516 -0.734 RESID 14 (R): H 8.858 8.858 8.523 0.335 RESID 15 (D): HA 4.763 4.763 4.712 0.051 RESID 15 (D): C 174.250 174.250 174.719 -0.469 RESID 15 (D): CA 54.485 54.485 52.831 1.654 RESID 15 (D): CB 40.448 40.448 41.676 -1.228 RESID 16 (K): N 118.266 118.266 117.890 0.376 RESID 16 (K): HA 5.016 5.016 4.716 0.300 RESID 16 (K): C 175.472 175.472 174.119 1.353 RESID 16 (K): CA 55.564 55.564 55.137 0.427 RESID 16 (K): CB 38.305 38.305 37.382 0.923 RESID 16 (K): H 8.289 8.289 7.825 0.464 RESID 17 (C): N 118.232 118.232 117.705 0.527 RESID 17 (C): HA 5.934 5.934 5.236 0.698 RESID 17 (C): C 174.859 174.859 173.812 1.047 RESID 17 (C): CA 52.547 52.547 58.144 -5.596 RESID 17 (C): CB 43.197 43.197 29.664 13.533 RESID 17 (C): H 8.492 8.492 8.383 0.109 RESID 18 (F): N 121.121 121.121 120.965 0.156 RESID 18 (F): HA 6.246 6.246 5.726 0.520 RESID 18 (F): C 174.238 174.238 175.319 -1.081 RESID 18 (F): CA 56.427 56.427 54.966 1.461 RESID 18 (F): CB 43.190 43.190 42.366 0.824 RESID 18 (F): H 10.029 10.029 9.040 0.989 RESID 19 (H): N 122.393 122.393 120.903 1.490 RESID 19 (H): HA 4.363 4.363 4.710 -0.347 RESID 19 (H): C 172.933 172.933 172.884 0.049 RESID 19 (H): CA 55.082 55.082 55.128 -0.046 RESID 19 (H): CB 30.399 30.399 33.077 -2.678 RESID 19 (H): H 8.624 8.624 9.394 -0.770 RESID 20 (V): N 128.351 128.351 128.887 -0.536 RESID 20 (V): HA 4.191 4.191 3.939 0.252 RESID 20 (V): C 174.971 174.971 174.965 0.006 RESID 20 (V): CA 61.049 61.049 62.066 -1.017 RESID 20 (V): CB 32.109 32.109 30.878 1.232 RESID 20 (V): H 7.880 7.880 8.239 -0.359 RESID 21 (S): N 123.985 123.985 124.390 -0.405 RESID 21 (S): HA 3.904 3.904 4.143 -0.239 RESID 21 (S): C 173.842 173.842 174.274 -0.432 RESID 21 (S): CA 59.417 59.417 57.969 1.448 RESID 21 (S): CB 62.993 62.993 62.546 0.447 RESID 21 (S): H 8.802 8.802 8.030 0.772 RESID 22 (Q): N 118.390 118.390 124.206 -5.816 RESID 22 (Q): HA 4.273 4.273 4.288 -0.015 RESID 22 (Q): C 175.650 175.650 174.705 0.945 RESID 22 (Q): CA 55.726 55.726 55.697 0.029 RESID 22 (Q): CB 30.042 30.042 28.675 1.367 RESID 22 (Q): H 8.866 8.866 8.476 0.390 RESID 23 (V): N 113.258 113.258 113.336 -0.078 RESID 23 (V): HA 4.314 4.314 4.520 -0.206 RESID 23 (V): C 172.691 172.691 175.284 -2.593 RESID 23 (V): CA 59.786 59.786 59.095 0.691 RESID 23 (V): CB 34.368 34.368 33.706 0.662 RESID 23 (V): H 6.897 6.897 7.162 -0.265 RESID 24 (S): N 115.205 115.205 119.379 -4.174 RESID 24 (S): HA 4.894 4.894 5.241 -0.347 RESID 24 (S): C 173.846 173.846 173.871 -0.025 RESID 24 (S): CA 56.040 56.040 58.237 -2.197 RESID 24 (S): CB 65.361 65.361 64.858 0.503 RESID 24 (S): H 8.125 8.125 8.573 -0.448 RESID 25 (N): N 122.669 122.669 119.883 2.786 RESID 25 (N): HA 5.088 5.088 5.164 -0.076 RESID 25 (N): C 175.285 175.285 174.067 1.218 RESID 25 (N): CA 53.030 53.030 52.418 0.612 RESID 25 (N): CB 41.535 41.535 42.640 -1.105 RESID 25 (N): H 9.854 9.854 9.509 0.345 RESID 26 (T): N 113.569 113.569 112.687 0.882 RESID 26 (T): HA 5.520 5.520 5.540 -0.020 RESID 26 (T): C 174.350 174.350 176.025 -1.675 RESID 26 (T): CA 61.930 61.930 61.156 0.774 RESID 26 (T): CB 70.719 70.719 70.459 0.260 RESID 26 (T): H 9.718 9.718 9.251 0.467 RESID 27 (W): N 121.857 121.857 123.892 -2.035 RESID 27 (W): HA 2.617 2.617 3.129 -0.512 RESID 27 (W): C 177.624 177.624 177.263 0.361 RESID 27 (W): CA 62.651 62.651 62.217 0.434 RESID 27 (W): CB 30.428 30.428 28.963 1.465 RESID 27 (W): H 7.836 7.836 8.586 -0.750 RESID 28 (E): N 114.949 114.949 116.475 -1.526 RESID 28 (E): HA 3.708 3.708 3.623 0.085 RESID 28 (E): C 178.928 178.928 178.822 0.106 RESID 28 (E): CA 59.589 59.589 59.419 0.170 RESID 28 (E): CB 29.480 29.480 29.139 0.341 RESID 28 (E): H 8.827 8.827 8.377 0.450 RESID 29 (E): N 118.462 118.462 120.237 -1.775 RESID 29 (E): HA 3.926 3.926 3.900 0.026 RESID 29 (E): C 179.587 179.587 178.926 0.661 RESID 29 (E): CA 58.569 58.569 58.650 -0.081 RESID 29 (E): CB 28.133 28.133 29.287 -1.154 RESID 29 (E): H 7.259 7.259 7.339 -0.080 RESID 30 (G): N 112.186 112.186 107.785 4.401 RESID 30 (G): C 173.516 173.516 175.475 -1.959 RESID 30 (G): CA 45.742 45.742 45.913 -0.171 RESID 30 (G): H 7.871 7.871 8.052 -0.181 RESID 31 (L): N 122.216 122.216 122.930 -0.714 RESID 31 (L): HA 3.345 3.345 3.780 -0.435 RESID 31 (L): C 179.828 179.828 178.516 1.312 RESID 31 (L): CA 58.955 58.955 57.603 1.352 RESID 31 (L): CB 41.475 41.475 41.043 0.432 RESID 31 (L): H 7.610 7.610 7.561 0.049 RESID 32 (V): N 118.301 118.301 119.327 -1.026 RESID 32 (V): HA 3.651 3.651 3.707 -0.056 RESID 32 (V): C 179.041 179.041 178.481 0.560 RESID 32 (V): CA 65.867 65.867 66.479 -0.612 RESID 32 (V): CB 31.976 31.976 31.280 0.696 RESID 32 (V): H 7.571 7.571 7.723 -0.152 RESID 33 (D): N 123.085 123.085 120.259 2.826 RESID 33 (D): HA 4.377 4.377 4.367 0.010 RESID 33 (D): C 179.766 179.766 178.530 1.236 RESID 33 (D): CA 58.137 58.137 57.972 0.165 RESID 33 (D): CB 43.435 43.435 40.929 2.506 RESID 33 (D): H 7.924 7.924 7.952 -0.028 RESID 34 (C): N 115.181 115.181 117.374 -2.193 RESID 34 (C): HA 4.504 4.504 4.458 0.046 RESID 34 (C): C 177.697 177.697 177.178 0.519 RESID 34 (C): CA 56.070 56.070 61.527 -5.457 RESID 34 (C): CB 34.421 34.421 26.460 7.961 RESID 34 (C): H 8.486 8.486 7.998 0.488 RESID 35 (D): N 123.300 123.300 121.082 2.218 RESID 35 (D): HA 4.754 4.754 4.643 0.111 RESID 35 (D): C 180.457 180.457 179.466 0.991 RESID 35 (D): CA 58.270 58.270 57.507 0.763 RESID 35 (D): CB 42.143 42.143 40.215 1.928 RESID 35 (D): H 8.458 8.458 8.172 0.286 RESID 36 (G): N 107.140 107.140 108.738 -1.598 RESID 36 (G): C 175.345 175.345 175.463 -0.118 RESID 36 (G): CA 46.876 46.876 46.869 0.007 RESID 36 (G): H 8.281 8.281 8.166 0.115 RESID 37 (K): N 119.450 119.450 119.838 -0.388 RESID 37 (K): HA 4.546 4.546 4.590 -0.044 RESID 37 (K): C 176.415 176.415 176.160 0.255 RESID 37 (K): CA 55.830 55.830 54.098 1.732 RESID 37 (K): CB 33.754 33.754 32.639 1.115 RESID 37 (K): H 7.587 7.587 7.574 0.013 RESID 38 (G): N 109.781 109.781 106.876 2.905 RESID 38 (G): C 174.144 174.144 173.981 0.163 RESID 38 (G): CA 46.791 46.791 45.411 1.380 RESID 38 (G): H 8.205 8.205 8.084 0.121 RESID 39 (A): N 123.317 123.317 122.071 1.246 RESID 39 (A): HA 5.116 5.116 5.057 0.059 RESID 39 (A): C 174.817 174.817 175.862 -1.045 RESID 39 (A): CA 50.174 50.174 50.459 -0.285 RESID 39 (A): CB 24.153 24.153 21.070 3.083 RESID 39 (A): H 8.107 8.107 7.671 0.436 RESID 40 (T): N 108.747 108.747 110.152 -1.405 RESID 40 (T): HA 5.080 5.080 4.657 0.423 RESID 40 (T): C 175.723 175.723 173.502 2.221 RESID 40 (T): CA 60.173 60.173 59.541 0.632 RESID 40 (T): CB 72.452 72.452 71.477 0.975 RESID 40 (T): H 8.566 8.566 8.836 -0.270 RESID 41 (L): N 123.750 123.750 123.894 -0.144 RESID 41 (L): HA 5.054 5.054 4.515 0.539 RESID 41 (L): C 177.800 177.800 176.801 0.999 RESID 41 (L): CA 56.676 56.676 54.680 1.996 RESID 41 (L): CB 44.624 44.624 42.992 1.632 RESID 41 (L): H 7.791 7.791 8.585 -0.794 RESID 42 (M): N 116.452 116.452 127.630 -11.178 RESID 42 (M): HA 4.098 4.098 4.344 -0.246 RESID 42 (M): C 174.097 174.097 174.484 -0.387 RESID 42 (M): CA 57.887 57.887 56.102 1.786 RESID 42 (M): CB 34.299 34.299 32.158 2.141 RESID 42 (M): H 7.983 7.983 9.008 -1.025 RESID 43 (L): N 128.106 128.106 128.147 -0.041 RESID 43 (L): HA 4.517 4.517 4.070 0.447 RESID 43 (L): C 174.928 174.928 175.028 -0.100 RESID 43 (L): CA 53.533 53.533 52.560 0.973 RESID 43 (L): CB 42.828 42.828 41.530 1.298 RESID 43 (L): H 8.078 8.078 8.461 -0.383 RESID 44 (I): N 118.686 118.686 123.144 -4.458 RESID 44 (I): HA 4.202 4.202 3.997 0.205 RESID 44 (I): C 175.736 175.736 175.462 0.274 RESID 44 (I): CA 61.051 61.051 61.158 -0.107 RESID 44 (I): CB 38.168 38.168 38.743 -0.575 RESID 44 (I): H 5.273 5.273 7.428 -2.155 RESID 45 (Q): N 127.754 127.754 127.413 0.341 RESID 45 (Q): HA 4.179 4.179 4.289 -0.110 RESID 45 (Q): C 175.402 175.402 175.055 0.347 RESID 45 (Q): CA 57.103 57.103 56.636 0.467 RESID 45 (Q): CB 30.833 30.833 31.056 -0.223 RESID 45 (Q): H 9.722 9.722 9.379 0.343 RESID 46 (D): N 114.490 114.490 114.143 0.347 RESID 46 (D): HA 4.644 4.644 4.793 -0.149 RESID 46 (D): C 175.286 175.286 175.886 -0.600 RESID 46 (D): CA 53.256 53.256 52.825 0.431 RESID 46 (D): CB 42.752 42.752 42.507 0.245 RESID 46 (D): H 7.545 7.545 7.693 -0.148 RESID 47 (Q): N 118.745 118.745 117.790 0.955 RESID 47 (Q): HA 4.003 4.003 4.127 -0.124 RESID 47 (Q): C 177.858 177.858 178.015 -0.157 RESID 47 (Q): CA 58.995 58.995 59.013 -0.018 RESID 47 (Q): CB 28.468 28.468 28.805 -0.337 RESID 47 (Q): H 8.954 8.954 8.584 0.370 RESID 48 (E): N 121.721 121.721 119.683 2.038 RESID 48 (E): HA 4.082 4.082 4.084 -0.002 RESID 48 (E): C 179.073 179.073 178.988 0.085 RESID 48 (E): CA 59.950 59.950 59.336 0.614 RESID 48 (E): CB 28.747 28.747 29.377 -0.630 RESID 48 (E): H 8.532 8.532 8.105 0.427 RESID 49 (E): N 120.709 120.709 119.622 1.087 RESID 49 (E): HA 3.776 3.776 4.052 -0.276 RESID 49 (E): C 177.707 177.707 179.121 -1.414 RESID 49 (E): CA 59.829 59.829 59.666 0.163 RESID 49 (E): CB 30.627 30.627 29.492 1.135 RESID 49 (E): H 8.336 8.336 7.914 0.422 RESID 50 (L): N 118.070 118.070 118.846 -0.776 RESID 50 (L): HA 3.937 3.937 3.966 -0.029 RESID 50 (L): C 177.342 177.342 178.847 -1.505 RESID 50 (L): CA 58.275 58.275 57.665 0.610 RESID 50 (L): CB 41.705 41.705 41.316 0.389 RESID 50 (L): H 7.175 7.175 7.569 -0.394 RESID 51 (R): N 117.898 117.898 119.742 -1.844 RESID 51 (R): HA 3.807 3.807 4.030 -0.223 RESID 51 (R): C 177.876 177.876 178.806 -0.930 RESID 51 (R): CA 59.373 59.373 58.496 0.877 RESID 51 (R): CB 29.928 29.928 29.509 0.419 RESID 51 (R): H 8.135 8.135 8.064 0.071 RESID 52 (F): N 118.865 118.865 121.889 -3.024 RESID 52 (F): HA 4.128 4.128 4.502 -0.374 RESID 52 (F): C 178.379 178.379 177.548 0.831 RESID 52 (F): CA 61.280 61.280 60.730 0.550 RESID 52 (F): CB 38.514 38.514 39.310 -0.796 RESID 52 (F): H 8.003 8.003 8.351 -0.348 RESID 53 (L): N 122.451 122.451 122.112 0.339 RESID 53 (L): HA 3.404 3.404 3.913 -0.509 RESID 53 (L): C 178.870 178.870 179.067 -0.197 RESID 53 (L): CA 57.296 57.296 57.689 -0.393 RESID 53 (L): CB 41.331 41.331 40.778 0.553 RESID 53 (L): H 7.824 7.824 8.124 -0.300 RESID 54 (L): N 117.828 117.828 119.695 -1.867 RESID 54 (L): HA 3.787 3.787 3.733 0.054 RESID 54 (L): C 179.783 179.783 179.310 0.473 RESID 54 (L): CA 57.933 57.933 58.367 -0.434 RESID 54 (L): CB 40.931 40.931 40.910 0.021 RESID 54 (L): H 8.361 8.361 8.636 -0.275 RESID 55 (D): N 116.846 116.846 119.339 -2.493 RESID 55 (D): HA 4.377 4.377 4.323 0.054 RESID 55 (D): C 177.824 177.824 178.165 -0.341 RESID 55 (D): CA 56.232 56.232 56.927 -0.695 RESID 55 (D): CB 40.833 40.833 40.443 0.390 RESID 55 (D): H 7.933 7.933 8.160 -0.227 RESID 56 (S): N 114.399 114.399 114.378 0.021 RESID 56 (S): HA 4.122 4.122 4.206 -0.084 RESID 56 (S): C 174.277 174.277 176.379 -2.102 RESID 56 (S): CA 60.677 60.677 59.980 0.697 RESID 56 (S): CB 63.675 63.675 64.369 -0.694 RESID 56 (S): H 7.441 7.441 7.486 -0.045 RESID 57 (I): N 121.159 121.159 122.432 -1.273 RESID 57 (I): HA 3.797 3.797 3.631 0.166 RESID 57 (I): C 175.873 175.873 177.605 -1.732 RESID 57 (I): CA 61.811 61.811 62.862 -1.051 RESID 57 (I): CB 38.566 38.566 37.506 1.060 RESID 57 (I): H 7.378 7.378 8.245 -0.867 RESID 58 (K): N 124.292 124.292 118.300 5.992 RESID 58 (K): HA 4.164 4.164 3.812 0.352 RESID 58 (K): C 177.266 177.266 176.975 0.291 RESID 58 (K): CA 57.324 57.324 58.763 -1.439 RESID 58 (K): CB 32.290 32.290 30.279 2.011 RESID 58 (K): H 8.218 8.218 8.286 -0.068 RESID 59 (E): N 119.807 119.807 119.072 0.735 RESID 59 (E): HA 4.351 4.351 4.066 0.285 RESID 59 (E): C 176.023 176.023 178.114 -2.091 RESID 59 (E): CA 55.914 55.914 58.364 -2.450 RESID 59 (E): CB 28.831 28.831 30.039 -1.208 RESID 59 (E): H 7.761 7.761 8.149 -0.388 RESID 60 (K): N 120.606 120.606 111.850 8.756 RESID 60 (K): HA 4.157 4.157 3.932 0.225 RESID 60 (K): C 176.229 176.229 176.318 -0.089 RESID 60 (K): CA 57.008 57.008 58.622 -1.614 RESID 60 (K): CB 32.431 32.431 30.444 1.987 RESID 60 (K): H 8.051 8.051 8.715 -0.664 RESID 61 (Y): N 115.876 115.876 117.820 -1.944 RESID 61 (Y): HA 4.594 4.594 4.413 0.181 RESID 61 (Y): C 175.714 175.714 175.336 0.378 RESID 61 (Y): CA 57.110 57.110 57.989 -0.879 RESID 61 (Y): CB 37.499 37.499 36.580 0.919 RESID 61 (Y): H 7.756 7.756 7.333 0.423 RESID 62 (N): N 118.634 118.634 117.300 1.334 RESID 62 (N): HA 4.730 4.730 4.807 -0.077 RESID 62 (N): C 173.016 173.016 172.785 0.231 RESID 62 (N): CA 52.654 52.654 51.352 1.302 RESID 62 (N): CB 41.378 41.378 42.057 -0.679 RESID 62 (N): H 7.477 7.477 7.779 -0.302 RESID 63 (S): N 115.211 115.211 114.529 0.682 RESID 63 (S): HA 5.256 5.256 5.123 0.133 RESID 63 (S): C 172.817 172.817 172.717 0.100 RESID 63 (S): CA 57.506 57.506 57.587 -0.081 RESID 63 (S): CB 63.821 63.821 65.866 -2.045 RESID 63 (S): H 8.107 8.107 7.856 0.251 RESID 64 (F): N 118.959 118.959 122.065 -3.106 RESID 64 (F): HA 4.588 4.588 5.160 -0.572 RESID 64 (F): C 175.495 175.495 175.611 -0.116 RESID 64 (F): CA 55.442 55.442 55.996 -0.554 RESID 64 (F): CB 42.226 42.226 41.269 0.957 RESID 64 (F): H 8.735 8.735 8.797 -0.062 RESID 65 (W): N 124.651 124.651 124.935 -0.284 RESID 65 (W): HA 5.743 5.743 5.011 0.732 RESID 65 (W): C 175.951 175.951 176.840 -0.889 RESID 65 (W): CA 58.078 58.078 58.351 -0.273 RESID 65 (W): CB 32.676 32.676 30.085 2.591 RESID 65 (W): H 10.282 10.282 9.130 1.152 RESID 66 (I): N 109.430 109.430 116.273 -6.843 RESID 66 (I): HA 5.274 5.274 5.156 0.118 RESID 66 (I): C 177.380 177.380 177.396 -0.016 RESID 66 (I): CA 59.598 59.598 58.062 1.536 RESID 66 (I): CB 41.764 41.764 40.657 1.107 RESID 66 (I): H 8.443 8.443 8.764 -0.321 RESID 67 (G): N 111.319 111.319 110.057 1.262 RESID 67 (G): C 172.897 172.897 173.396 -0.499 RESID 67 (G): CA 49.995 49.995 45.978 4.017 RESID 67 (G): H 10.395 10.395 9.191 1.204 RESID 68 (L): N 127.499 127.499 122.107 5.392 RESID 68 (L): HA 4.884 4.884 4.451 0.433 RESID 68 (L): C 173.367 173.367 175.213 -1.846 RESID 68 (L): CA 54.637 54.637 53.830 0.807 RESID 68 (L): CB 46.081 46.081 43.121 2.960 RESID 68 (L): H 8.446 8.446 8.412 0.034 RESID 69 (R): N 124.432 124.432 121.956 2.476 RESID 69 (R): HA 4.910 4.910 4.825 0.085 RESID 69 (R): C 173.026 173.026 173.764 -0.738 RESID 69 (R): CA 55.478 55.478 53.777 1.701 RESID 69 (R): CB 34.344 34.344 33.511 0.833 RESID 69 (R): H 8.479 8.479 8.544 -0.065 RESID 70 (Y): N 128.687 128.687 125.637 3.050 RESID 70 (Y): HA 3.876 3.876 4.500 -0.624 RESID 70 (Y): C 175.118 175.118 174.298 0.820 RESID 70 (Y): CA 57.747 57.747 55.288 2.459 RESID 70 (Y): CB 38.231 38.231 38.506 -0.275 RESID 70 (Y): H 7.936 7.936 8.532 -0.596 RESID 71 (T): N 120.097 120.097 120.761 -0.664 RESID 71 (T): HA 4.477 4.477 4.330 0.147 RESID 71 (T): C 172.547 172.547 173.071 -0.524 RESID 71 (T): CA 60.631 60.631 60.594 0.036 RESID 71 (T): CB 71.324 71.324 69.511 1.813 RESID 71 (T): H 7.701 7.701 8.058 -0.357 RESID 72 (L): N 125.241 125.241 126.374 -1.133 RESID 72 (L): HA 4.266 4.266 4.710 -0.444 RESID 72 (L): C 175.916 175.916 175.148 0.768 RESID 72 (L): CA 52.874 52.874 51.678 1.196 RESID 72 (L): CB 41.820 41.820 43.482 -1.662 RESID 72 (L): H 8.487 8.487 8.377 0.110 RESID 73 (P): HA 4.409 4.409 4.621 -0.212 RESID 73 (P): C 176.278 176.278 175.551 0.727 RESID 73 (P): CA 63.549 63.549 62.389 1.160 RESID 73 (P): CB 34.136 34.136 32.688 1.448 RESID 74 (D): N 123.018 123.018 124.163 -1.145 RESID 74 (D): HA 4.157 4.157 4.462 -0.305 RESID 74 (D): C 175.592 175.592 176.197 -0.605 RESID 74 (D): CA 56.528 56.528 54.608 1.920 RESID 74 (D): CB 39.688 39.688 42.469 -2.781 RESID 74 (D): H 8.716 8.716 8.075 0.641 RESID 75 (M): N 113.361 113.361 116.536 -3.175 RESID 75 (M): HA 3.319 3.319 3.542 -0.223 RESID 75 (M): C 174.354 174.354 174.119 0.235 RESID 75 (M): CA 56.042 56.042 56.431 -0.389 RESID 75 (M): CB 29.181 29.181 29.951 -0.770 RESID 75 (M): H 8.421 8.421 8.059 0.362 RESID 76 (N): N 112.997 112.997 115.396 -2.399 RESID 76 (N): HA 4.808 4.808 4.889 -0.081 RESID 76 (N): C 173.984 173.984 173.501 0.483 RESID 76 (N): CA 51.283 51.283 52.627 -1.344 RESID 76 (N): CB 41.823 41.823 42.682 -0.859 RESID 76 (N): H 6.883 6.883 7.289 -0.406 RESID 77 (W): N 122.857 122.857 122.061 0.796 RESID 77 (W): HA 4.534 4.534 5.155 -0.621 RESID 77 (W): C 175.329 175.329 175.741 -0.412 RESID 77 (W): CA 57.615 57.615 56.582 1.033 RESID 77 (W): CB 30.117 30.117 28.612 1.505 RESID 77 (W): H 8.766 8.766 9.200 -0.434 RESID 78 (K): N 121.731 121.731 121.458 0.273 RESID 78 (K): HA 4.969 4.969 4.973 -0.004 RESID 78 (K): C 177.225 177.225 176.225 1.000 RESID 78 (K): CA 55.149 55.149 55.038 0.111 RESID 78 (K): CB 36.697 36.697 35.566 1.131 RESID 78 (K): H 8.584 8.584 8.202 0.382 RESID 79 (W): N 124.809 124.809 122.305 2.504 RESID 79 (W): HA 5.677 5.677 5.726 -0.049 RESID 79 (W): C 180.969 180.969 179.437 1.532 RESID 79 (W): CA 56.692 56.692 56.581 0.111 RESID 79 (W): CB 31.944 31.944 30.155 1.789 RESID 79 (W): H 9.045 9.045 8.741 0.304 RESID 80 (I): N 114.947 114.947 120.493 -5.546 RESID 80 (I): HA 4.355 4.355 3.859 0.496 RESID 80 (I): C 175.690 175.690 176.058 -0.368 RESID 80 (I): CA 63.782 63.782 64.674 -0.892 RESID 80 (I): CB 38.284 38.284 37.510 0.774 RESID 80 (I): H 8.493 8.493 8.640 -0.147 RESID 81 (N): N 116.185 116.185 117.756 -1.571 RESID 81 (N): HA 4.892 4.892 4.698 0.194 RESID 81 (N): C 176.344 176.344 176.178 0.166 RESID 81 (N): CA 52.787 52.787 52.745 0.042 RESID 81 (N): CB 37.778 37.778 38.293 -0.515 RESID 81 (N): H 7.370 7.370 8.120 -0.750 RESID 82 (G): N 108.864 108.864 108.231 0.633 RESID 82 (G): C 174.321 174.321 174.372 -0.051 RESID 82 (G): CA 45.306 45.306 44.993 0.313 RESID 82 (G): H 8.621 8.621 8.328 0.293 RESID 83 (S): N 116.447 116.447 116.417 0.030 RESID 83 (S): HA 4.688 4.688 4.631 0.057 RESID 83 (S): C 174.042 174.042 174.483 -0.441 RESID 83 (S): CA 58.822 58.822 59.569 -0.747 RESID 83 (S): CB 64.512 64.512 64.642 -0.131 RESID 83 (S): H 7.894 7.894 7.927 -0.033 RESID 84 (T): N 117.358 117.358 118.618 -1.260 RESID 84 (T): HA 4.628 4.628 4.717 -0.089 RESID 84 (T): C 174.906 174.906 174.850 0.056 RESID 84 (T): CA 62.727 62.727 62.402 0.325 RESID 84 (T): CB 70.047 70.047 70.401 -0.354 RESID 84 (T): H 8.710 8.710 8.188 0.522 RESID 85 (L): N 125.457 125.457 128.746 -3.289 RESID 85 (L): HA 4.419 4.419 4.717 -0.298 RESID 85 (L): C 175.973 175.973 175.790 0.183 RESID 85 (L): CA 56.168 56.168 55.510 0.658 RESID 85 (L): CB 43.460 43.460 42.743 0.717 RESID 85 (L): H 8.244 8.244 8.306 -0.062 RESID 86 (N): N 126.729 126.729 125.347 1.382 RESID 86 (N): HA 5.062 5.062 4.877 0.185 RESID 86 (N): C 176.112 176.112 175.698 0.414 RESID 86 (N): CA 52.243 52.243 51.761 0.482 RESID 86 (N): CB 38.631 38.631 38.102 0.529 RESID 86 (N): H 9.042 9.042 9.134 -0.092 RESID 87 (S): N 120.386 120.386 119.437 0.949 RESID 87 (S): HA 4.606 4.606 4.265 0.341 RESID 87 (S): C 174.673 174.673 175.107 -0.434 RESID 87 (S): CA 59.908 59.908 60.003 -0.095 RESID 87 (S): CB 63.602 63.602 63.166 0.436 RESID 87 (S): H 8.724 8.724 8.022 0.702 RESID 88 (D): N 120.189 120.189 121.192 -1.003 RESID 88 (D): HA 4.577 4.577 4.552 0.025 RESID 88 (D): C 177.211 177.211 177.418 -0.207 RESID 88 (D): CA 55.987 55.987 56.239 -0.252 RESID 88 (D): CB 40.640 40.640 41.059 -0.420 RESID 88 (D): H 8.464 8.464 7.807 0.657 RESID 89 (V): N 118.259 118.259 115.019 3.240 RESID 89 (V): HA 3.987 3.987 3.924 0.063 RESID 89 (V): C 175.071 175.071 175.551 -0.480 RESID 89 (V): CA 64.434 64.434 64.509 -0.075 RESID 89 (V): CB 32.963 32.963 32.563 0.400 RESID 89 (V): H 7.783 7.783 7.491 0.292 RESID 90 (L): N 118.198 118.198 116.066 2.132 RESID 90 (L): HA 4.480 4.480 4.617 -0.137 RESID 90 (L): C 173.881 173.881 174.847 -0.966 RESID 90 (L): CA 54.366 54.366 52.868 1.498 RESID 90 (L): CB 44.266 44.266 45.876 -1.610 RESID 90 (L): H 7.537 7.537 7.375 0.162 RESID 91 (K): N 122.032 122.032 120.543 1.489 RESID 91 (K): HA 4.433 4.433 4.353 0.080 RESID 91 (K): C 175.565 175.565 175.327 0.238 RESID 91 (K): CA 55.175 55.175 56.309 -1.134 RESID 91 (K): CB 33.177 33.177 32.627 0.550 RESID 91 (K): H 8.121 8.121 8.311 -0.190 RESID 92 (I): N 123.168 123.168 121.269 1.899 RESID 92 (I): HA 4.267 4.267 4.266 0.001 RESID 92 (I): C 176.136 176.136 174.644 1.492 RESID 92 (I): CA 60.198 60.198 59.675 0.523 RESID 92 (I): CB 39.028 39.028 42.386 -3.358 RESID 92 (I): H 8.086 8.086 8.172 -0.086 RESID 93 (T): N 119.647 119.647 116.094 3.553 RESID 93 (T): HA 4.487 4.487 4.821 -0.334 RESID 93 (T): C 173.748 173.748 175.509 -1.761 RESID 93 (T): CA 61.605 61.605 61.720 -0.115 RESID 93 (T): CB 70.404 70.404 70.100 0.304 RESID 93 (T): H 8.238 8.238 8.055 0.183 RESID 94 (G): N 111.397 111.397 110.252 1.145 RESID 94 (G): C 172.757 172.757 173.447 -0.690 RESID 94 (G): CA 44.714 44.714 45.748 -1.034 RESID 94 (G): H 8.133 8.133 9.022 -0.889 RESID 95 (D): N 119.905 119.905 119.623 0.282 RESID 95 (D): HA 4.743 4.743 4.960 -0.217 RESID 95 (D): C 175.600 175.600 175.178 0.422 RESID 95 (D): CA 54.183 54.183 53.495 0.688 RESID 95 (D): CB 41.877 41.877 41.429 0.448 RESID 95 (D): H 8.285 8.285 8.389 -0.104 RESID 96 (T): N 115.409 115.409 116.535 -1.126 RESID 96 (T): HA 4.136 4.136 4.526 -0.390 RESID 96 (T): C 173.508 173.508 174.940 -1.432 RESID 96 (T): CA 61.369 61.369 61.689 -0.320 RESID 96 (T): CB 69.775 69.775 70.618 -0.843 RESID 96 (T): H 7.936 7.936 8.023 -0.087 RESID 97 (E): N 123.162 123.162 118.647 4.515 RESID 97 (E): HA 4.224 4.224 4.156 0.068 RESID 97 (E): C 175.455 175.455 175.339 0.116 RESID 97 (E): CA 56.162 56.162 57.917 -1.755 RESID 97 (E): CB 30.688 30.688 27.646 3.042 RESID 97 (E): H 8.186 8.186 8.279 -0.093 RESID 98 (N): N 117.342 117.342 116.644 0.698 RESID 98 (N): HA 4.521 4.521 4.891 -0.370 RESID 98 (N): C 174.251 174.251 174.000 0.251 RESID 98 (N): CA 53.449 53.449 51.472 1.977 RESID 98 (N): CB 40.229 40.229 39.501 0.728 RESID 98 (N): H 7.997 7.997 8.051 -0.054 RESID 99 (D): N 120.235 120.235 119.883 0.352 RESID 99 (D): HA 4.593 4.593 4.658 -0.065 RESID 99 (D): C 176.261 176.261 175.593 0.668 RESID 99 (D): CA 55.138 55.138 53.127 2.010 RESID 99 (D): CB 40.395 40.395 40.998 -0.603 RESID 99 (D): H 8.365 8.365 8.577 -0.212 RESID 100 (S): N 116.248 116.248 115.039 1.209 RESID 100 (S): HA 4.990 4.990 4.533 0.457 RESID 100 (S): C 172.411 172.411 174.114 -1.703 RESID 100 (S): CA 59.212 59.212 59.052 0.160 RESID 100 (S): CB 66.127 66.127 63.507 2.620 RESID 100 (S): H 7.862 7.862 7.625 0.237 RESID 101 (C): N 121.559 121.559 121.359 0.200 RESID 101 (C): HA 5.056 5.056 5.138 -0.082 RESID 101 (C): C 172.356 172.356 173.906 -1.550 RESID 101 (C): CA 59.446 59.446 58.087 1.359 RESID 101 (C): CB 45.631 45.631 30.245 15.386 RESID 101 (C): H 9.231 9.231 8.974 0.257 RESID 102 (A): N 124.390 124.390 124.389 0.001 RESID 102 (A): HA 5.380 5.380 5.576 -0.196 RESID 102 (A): C 175.442 175.442 175.558 -0.116 RESID 102 (A): CA 51.627 51.627 50.223 1.404 RESID 102 (A): CB 21.971 21.971 21.996 -0.025 RESID 102 (A): H 8.393 8.393 8.703 -0.310 RESID 103 (A): N 120.824 120.824 122.374 -1.550 RESID 103 (A): HA 5.491 5.491 5.429 0.062 RESID 103 (A): C 176.664 176.664 175.506 1.158 RESID 103 (A): CA 50.383 50.383 50.245 0.138 RESID 103 (A): CB 23.012 23.012 22.689 0.323 RESID 103 (A): H 8.859 8.859 9.245 -0.386 RESID 104 (I): N 119.488 119.488 121.540 -2.052 RESID 104 (I): HA 4.618 4.618 4.535 0.083 RESID 104 (I): C 175.968 175.968 175.412 0.556 RESID 104 (I): CA 61.121 61.121 60.651 0.470 RESID 104 (I): CB 40.293 40.293 37.275 3.018 RESID 104 (I): H 9.301 9.301 8.787 0.514 RESID 105 (S): N 121.988 121.988 122.883 -0.895 RESID 105 (S): HA 4.793 4.793 5.383 -0.590 RESID 105 (S): C 175.288 175.288 174.364 0.924 RESID 105 (S): CA 56.729 56.729 56.618 0.111 RESID 105 (S): CB 64.136 64.136 64.015 0.121 RESID 105 (S): H 8.747 8.747 8.115 0.632 RESID 106 (G): N 117.934 117.934 117.167 0.767 RESID 106 (G): C 173.274 173.274 173.167 0.107 RESID 106 (G): CA 47.861 47.861 45.305 2.556 RESID 106 (G): H 9.283 9.283 8.563 0.720 RESID 107 (D): N 122.936 122.936 124.310 -1.374 RESID 107 (D): HA 4.633 4.633 4.802 -0.169 RESID 107 (D): C 174.997 174.997 175.740 -0.743 RESID 107 (D): CA 53.502 53.502 54.101 -0.599 RESID 107 (D): CB 40.928 40.928 41.044 -0.116 RESID 107 (D): H 8.420 8.420 8.455 -0.035 RESID 108 (K): N 116.770 116.770 118.444 -1.674 RESID 108 (K): HA 4.724 4.724 4.841 -0.117 RESID 108 (K): C 173.949 173.949 174.866 -0.917 RESID 108 (K): CA 54.743 54.743 53.858 0.885 RESID 108 (K): CB 35.423 35.423 36.167 -0.744 RESID 108 (K): H 7.764 7.764 7.310 0.454 RESID 109 (V): N 120.190 120.190 119.881 0.309 RESID 109 (V): HA 4.731 4.731 4.679 0.052 RESID 109 (V): C 175.297 175.297 175.913 -0.616 RESID 109 (V): CA 62.009 62.009 61.428 0.581 RESID 109 (V): CB 31.996 31.996 32.689 -0.693 RESID 109 (V): H 8.315 8.315 8.492 -0.177 RESID 110 (T): N 121.358 121.358 117.418 3.940 RESID 110 (T): HA 4.765 4.765 4.663 0.102 RESID 110 (T): C 172.026 172.026 172.944 -0.918 RESID 110 (T): CA 59.150 59.150 59.799 -0.649 RESID 110 (T): CB 71.063 71.063 71.468 -0.405 RESID 110 (T): H 9.253 9.253 9.108 0.145 RESID 111 (F): N 116.390 116.390 114.888 1.502 RESID 111 (F): HA 5.603 5.603 5.580 0.023 RESID 111 (F): C 174.645 174.645 173.553 1.092 RESID 111 (F): CA 55.962 55.962 56.368 -0.406 RESID 111 (F): CB 41.976 41.976 42.864 -0.888 RESID 111 (F): H 7.934 7.934 8.182 -0.248 RESID 112 (E): N 119.577 119.577 117.252 2.325 RESID 112 (E): HA 4.920 4.920 4.789 0.131 RESID 112 (E): C 175.303 175.303 174.598 0.705 RESID 112 (E): CA 54.687 54.687 55.096 -0.409 RESID 112 (E): CB 34.154 34.154 31.230 2.924 RESID 112 (E): H 9.266 9.266 9.509 -0.243 RESID 113 (S): N 114.911 114.911 115.649 -0.738 RESID 113 (S): HA 4.706 4.706 4.582 0.124 RESID 113 (S): C 178.063 178.063 176.096 1.967 RESID 113 (S): CA 59.218 59.218 58.710 0.508 RESID 113 (S): CB 63.646 63.646 63.444 0.202 RESID 113 (S): H 8.880 8.880 8.690 0.190 RESID 114 (C): N 125.039 125.039 121.940 3.099 RESID 114 (C): HA 4.271 4.271 3.868 0.403 RESID 114 (C): C 174.382 174.382 175.655 -1.273 RESID 114 (C): CA 59.652 59.652 60.003 -0.351 RESID 114 (C): CB 45.624 45.624 25.882 19.742 RESID 114 (C): H 9.143 9.143 8.990 0.153 RESID 115 (N): N 116.644 116.644 115.287 1.357 RESID 115 (N): HA 5.076 5.076 4.660 0.416 RESID 115 (N): C 175.268 175.268 175.035 0.233 RESID 115 (N): CA 53.105 53.105 52.878 0.227 RESID 115 (N): CB 38.085 38.085 38.196 -0.111 RESID 115 (N): H 8.251 8.251 8.291 -0.040 RESID 116 (S): N 117.296 117.296 116.736 0.560 RESID 116 (S): HA 4.509 4.509 4.584 -0.075 RESID 116 (S): C 170.342 170.342 174.089 -3.747 RESID 116 (S): CA 59.592 59.592 57.972 1.620 RESID 116 (S): CB 63.948 63.948 65.145 -1.197 RESID 116 (S): H 7.988 7.988 8.007 -0.019 RESID 117 (D): N 119.393 119.393 123.017 -3.624 RESID 117 (D): HA 4.833 4.833 5.182 -0.349 RESID 117 (D): C 174.981 174.981 175.525 -0.544 RESID 117 (D): CA 53.331 53.331 53.816 -0.485 RESID 117 (D): CB 41.632 41.632 41.148 0.484 RESID 117 (D): H 8.027 8.027 8.665 -0.638 RESID 118 (N): N 121.127 121.127 123.531 -2.404 RESID 118 (N): HA 4.940 4.940 5.002 -0.062 RESID 118 (N): C 176.169 176.169 174.499 1.670 RESID 118 (N): CA 52.074 52.074 52.637 -0.563 RESID 118 (N): CB 41.232 41.232 42.876 -1.644 RESID 118 (N): H 8.634 8.634 9.231 -0.597 RESID 119 (R): N 118.108 118.108 119.327 -1.219 RESID 119 (R): HA 4.491 4.491 5.694 -1.203 RESID 119 (R): C 174.125 174.125 176.312 -2.187 RESID 119 (R): CA 56.668 56.668 56.674 -0.006 RESID 119 (R): CB 32.343 32.343 32.095 0.248 RESID 119 (R): H 6.943 6.943 8.093 -1.150 RESID 120 (W): N 113.700 113.700 116.068 -2.368 RESID 120 (W): HA 5.725 5.725 5.509 0.216 RESID 120 (W): C 173.109 173.109 173.779 -0.670 RESID 120 (W): CA 57.648 57.648 56.473 1.175 RESID 120 (W): CB 33.071 33.071 32.321 0.750 RESID 120 (W): H 8.511 8.511 8.139 0.372 RESID 121 (I): N 117.255 117.255 120.141 -2.886 RESID 121 (I): HA 5.338 5.338 4.962 0.376 RESID 121 (I): C 176.617 176.617 175.395 1.222 RESID 121 (I): CA 59.430 59.430 59.607 -0.177 RESID 121 (I): CB 41.408 41.408 40.434 0.974 RESID 121 (I): H 7.551 7.551 8.862 -1.311 RESID 122 (C): N 122.116 122.116 126.852 -4.736 RESID 122 (C): HA 6.004 6.004 5.563 0.441 RESID 122 (C): C 174.897 174.897 174.268 0.629 RESID 122 (C): CA 51.576 51.576 57.623 -6.047 RESID 122 (C): CB 39.418 39.418 29.370 10.048 RESID 122 (C): H 9.449 9.449 9.389 0.060 RESID 123 (Q): N 118.635 118.635 120.082 -1.447 RESID 123 (Q): HA 6.227 6.227 6.071 0.156 RESID 123 (Q): C 174.014 174.014 174.300 -0.286 RESID 123 (Q): CA 53.829 53.829 54.124 -0.295 RESID 123 (Q): CB 34.972 34.972 33.141 1.831 RESID 123 (Q): H 10.073 10.073 9.648 0.425 RESID 124 (K): N 121.677 121.677 121.391 0.286 RESID 124 (K): HA 4.839 4.839 4.530 0.309 RESID 124 (K): C 174.809 174.809 175.257 -0.448 RESID 124 (K): CA 55.403 55.403 54.423 0.980 RESID 124 (K): CB 37.577 37.577 35.217 2.360 RESID 124 (K): H 9.115 9.115 9.002 0.113 RESID 125 (E): N 122.487 122.487 127.646 -5.159 RESID 125 (E): HA 4.575 4.575 4.290 0.284 RESID 125 (E): C 176.057 176.057 175.467 0.590 RESID 125 (E): CA 56.021 56.021 57.084 -1.063 RESID 125 (E): CB 31.152 31.152 29.545 1.607 RESID 125 (E): H 8.695 8.695 8.844 -0.149 RESID 126 (L): N 123.898 123.898 128.165 -4.267 RESID 126 (L): HA 4.139 4.139 4.382 -0.243 RESID 126 (L): C 176.479 176.479 176.829 -0.350 RESID 126 (L): CA 55.583 55.583 55.274 0.309 RESID 126 (L): CB 42.625 42.625 43.000 -0.375 RESID 126 (L): H 8.332 8.332 8.552 -0.220 RESID 127 (Y): N 118.052 118.052 114.555 3.497 RESID 127 (Y): HA 4.529 4.529 4.623 -0.094 RESID 127 (Y): C 175.072 175.072 173.869 1.203 RESID 127 (Y): CA 57.486 57.486 56.946 0.540 RESID 127 (Y): CB 38.869 38.869 42.964 -4.095 RESID 127 (Y): H 8.028 8.028 7.758 0.270 RESID 128 (H): N 120.723 120.723 113.446 7.277 RESID 128 (H): HA 4.584 4.584 4.872 -0.288 RESID 128 (H): C 174.487 174.487 173.729 0.758 RESID 128 (H): CA 55.688 55.688 55.354 0.334 RESID 128 (H): CB 30.515 30.515 32.188 -1.673 RESID 128 (H): H 8.014 8.014 8.368 -0.354 RESID 129 (E): N 122.855 122.855 118.446 4.409 RESID 129 (E): HA 4.284 4.284 4.617 -0.333 RESID 129 (E): C 176.492 176.492 175.084 1.408 RESID 129 (E): CA 56.817 56.817 54.855 1.962 RESID 129 (E): CB 30.472 30.472 33.126 -2.654 RESID 129 (E): H 8.424 8.424 8.815 -0.391 RESID 130 (T): N 116.228 116.228 117.036 -0.808 RESID 130 (T): HA 4.339 4.339 4.732 -0.393 RESID 130 (T): C 174.589 174.589 173.441 1.148 RESID 130 (T): CA 62.205 62.205 62.168 0.037 RESID 130 (T): CB 69.939 69.939 68.767 1.172 RESID 130 (T): H 8.311 8.311 8.470 -0.159 RESID 131 (L): N 124.856 124.856 127.634 -2.778 RESID 131 (L): HA 4.410 4.410 4.766 -0.356 RESID 131 (L): C 177.438 177.438 175.961 1.477 RESID 131 (L): CA 55.362 55.362 54.591 0.771 RESID 131 (L): CB 42.356 42.356 45.629 -3.273 RESID 131 (L): H 8.294 8.294 8.370 -0.076 RESID 132 (S): N 116.127 116.127 114.682 1.445 RESID 132 (S): HA 4.397 4.397 4.164 0.233 RESID 132 (S): C 174.250 174.250 173.133 1.117 RESID 132 (S): CA 58.571 58.571 59.841 -1.270 RESID 132 (S): CB 63.862 63.862 62.958 0.904 RESID 132 (S): H 8.255 8.255 8.649 -0.394 RESID 133 (N): N 120.181 120.181 117.558 2.623 RESID 133 (N): HA 4.692 4.692 4.978 -0.286 RESID 133 (N): C 174.658 174.658 173.687 0.971 RESID 133 (N): CA 53.339 53.339 53.511 -0.172 RESID 133 (N): CB 38.838 38.838 42.095 -3.257 RESID 133 (N): H 8.293 8.293 8.868 -0.575 RESID 134 (Y): N 120.605 120.605 113.129 7.476 RESID 134 (Y): HA 4.573 4.573 4.721 -0.148 RESID 134 (Y): C 175.726 175.726 174.736 0.990 RESID 134 (Y): CA 58.149 58.149 56.541 1.608 RESID 134 (Y): CB 38.845 38.845 39.131 -0.286 RESID 134 (Y): H 8.067 8.067 7.589 0.478 RESID 135 (V): N 122.466 122.466 120.415 2.051 RESID 135 (V): HA 4.047 4.047 3.494 0.553 RESID 135 (V): C 176.130 176.130 177.865 -1.735 RESID 135 (V): CA 62.546 62.546 64.667 -2.121 RESID 135 (V): CB 32.778 32.778 30.835 1.943 RESID 135 (V): H 7.952 7.952 8.625 -0.673 RESID 136 (G): N 111.336 111.336 105.864 5.472 RESID 136 (G): C 173.652 173.652 174.221 -0.569 RESID 136 (G): CA 45.218 45.218 46.443 -1.225 RESID 136 (G): H 7.915 7.915 7.800 0.115 RESID 137 (Y): N 119.801 119.801 117.312 2.489 RESID 137 (Y): HA 4.564 4.564 4.092 0.472 RESID 137 (Y): C 176.375 176.375 176.385 -0.010 RESID 137 (Y): CA 58.168 58.168 58.958 -0.790 RESID 137 (Y): CB 38.925 38.925 36.960 1.965 RESID 137 (Y): H 7.994 7.994 7.931 0.063 RESID 138 (G): N 110.979 110.979 108.905 2.074 RESID 138 (G): C 173.159 173.159 173.237 -0.078 RESID 138 (G): CA 45.375 45.375 45.285 0.090 RESID 138 (G): H 8.345 8.345 8.323 0.022 N HA C CA CB H RESID 3 (K): -0.273 0.192 -0.616 -1.658 0.147 -0.514 RESID 4 (L): 7.452 -0.254 0.179 1.720 -2.498 0.609 RESID 5 (E): 1.813 -0.148 0.279 -0.093 0.875 -0.304 RESID 6 (C): 0.888 -0.117 -0.386 -2.575 9.629 0.274 RESID 7 (P): ----- -0.259 -2.114 -0.154 -1.280 ----- RESID 8 (Q): 1.784 0.087 0.265 -0.616 0.444 -0.352 RESID 9 (D): -1.404 -0.082 0.620 1.524 -1.091 0.545 RESID 10 (W): 2.084 -0.049 -0.432 1.266 -1.091 0.699 RESID 11 (L): -3.940 0.231 -0.494 0.258 3.000 0.278 RESID 12 (S): -3.923 1.006 0.213 -1.561 2.607 0.136 RESID 13 (H): -3.389 -0.193 -0.926 1.995 0.925 -0.266 RESID 14 (R): 0.360 0.004 -0.876 -1.035 -0.734 0.335 RESID 15 (D): ----- 0.051 -0.469 1.654 -1.228 ----- RESID 16 (K): 0.376 0.300 1.353 0.427 0.923 0.464 RESID 17 (C): 0.527 0.698 1.047 -5.596 13.533 0.109 RESID 18 (F): 0.156 0.520 -1.081 1.461 0.824 0.989 RESID 19 (H): 1.490 -0.347 0.049 -0.046 -2.678 -0.770 RESID 20 (V): -0.536 0.252 0.006 -1.017 1.232 -0.359 RESID 21 (S): -0.405 -0.239 -0.432 1.448 0.447 0.772 RESID 22 (Q): -5.816 -0.015 0.945 0.029 1.367 0.390 RESID 23 (V): -0.078 -0.206 -2.593 0.691 0.662 -0.265 RESID 24 (S): -4.174 -0.347 -0.025 -2.197 0.503 -0.448 RESID 25 (N): 2.786 -0.076 1.218 0.612 -1.105 0.345 RESID 26 (T): 0.882 -0.020 -1.675 0.774 0.260 0.467 RESID 27 (W): -2.035 -0.512 0.361 0.434 1.465 -0.750 RESID 28 (E): -1.526 0.085 0.106 0.170 0.341 0.450 RESID 29 (E): -1.775 0.026 0.661 -0.081 -1.154 -0.080 RESID 30 (G): 4.401 ----- -1.959 -0.171 ----- -0.181 RESID 31 (L): -0.714 -0.435 1.312 1.352 0.432 0.049 RESID 32 (V): -1.026 -0.056 0.560 -0.612 0.696 -0.152 RESID 33 (D): 2.826 0.010 1.236 0.165 2.506 -0.028 RESID 34 (C): -2.193 0.046 0.519 -5.457 7.961 0.488 RESID 35 (D): 2.218 0.111 0.991 0.763 1.928 0.286 RESID 36 (G): -1.598 ----- -0.118 0.007 ----- 0.115 RESID 37 (K): -0.388 -0.044 0.255 1.732 1.115 0.013 RESID 38 (G): 2.905 ----- 0.163 1.380 ----- 0.121 RESID 39 (A): 1.246 0.059 -1.045 -0.285 3.083 0.436 RESID 40 (T): -1.405 0.423 2.221 0.632 0.975 -0.270 RESID 41 (L): -0.144 0.539 0.999 1.996 1.632 -0.794 RESID 42 (M): -11.178 -0.246 -0.387 1.786 2.141 -1.025 RESID 43 (L): -0.041 0.447 -0.100 0.973 1.298 -0.383 RESID 44 (I): -4.458 0.205 0.274 -0.107 -0.575 -2.155 RESID 45 (Q): 0.341 -0.110 0.347 0.467 -0.223 0.343 RESID 46 (D): 0.347 -0.149 -0.600 0.431 0.245 -0.148 RESID 47 (Q): 0.955 -0.124 -0.157 -0.018 -0.337 0.370 RESID 48 (E): 2.038 -0.002 0.085 0.614 -0.630 0.427 RESID 49 (E): 1.087 -0.276 -1.414 0.163 1.135 0.422 RESID 50 (L): -0.776 -0.029 -1.505 0.610 0.389 -0.394 RESID 51 (R): -1.844 -0.223 -0.930 0.877 0.419 0.071 RESID 52 (F): -3.024 -0.374 0.831 0.550 -0.796 -0.348 RESID 53 (L): 0.339 -0.509 -0.197 -0.393 0.553 -0.300 RESID 54 (L): -1.867 0.054 0.473 -0.434 0.021 -0.275 RESID 55 (D): -2.493 0.054 -0.341 -0.695 0.390 -0.227 RESID 56 (S): 0.021 -0.084 -2.102 0.697 -0.694 -0.045 RESID 57 (I): -1.273 0.166 -1.732 -1.051 1.060 -0.867 RESID 58 (K): 5.992 0.352 0.291 -1.439 2.011 -0.068 RESID 59 (E): 0.735 0.285 -2.091 -2.450 -1.208 -0.388 RESID 60 (K): 8.756 0.225 -0.089 -1.614 1.987 -0.664 RESID 61 (Y): -1.944 0.181 0.378 -0.879 0.919 0.423 RESID 62 (N): 1.334 -0.077 0.231 1.302 -0.679 -0.302 RESID 63 (S): 0.682 0.133 0.100 -0.081 -2.045 0.251 RESID 64 (F): -3.106 -0.572 -0.116 -0.554 0.957 -0.062 RESID 65 (W): -0.284 0.732 -0.889 -0.273 2.591 1.152 RESID 66 (I): -6.843 0.118 -0.016 1.536 1.107 -0.321 RESID 67 (G): 1.262 ----- -0.499 4.017 ----- 1.204 RESID 68 (L): 5.392 0.433 -1.846 0.807 2.960 0.034 RESID 69 (R): 2.476 0.085 -0.738 1.701 0.833 -0.065 RESID 70 (Y): 3.050 -0.624 0.820 2.459 -0.275 -0.596 RESID 71 (T): -0.664 0.147 -0.524 0.036 1.813 -0.357 RESID 72 (L): -1.133 -0.444 0.768 1.196 -1.662 0.110 RESID 73 (P): ----- -0.212 0.727 1.160 1.448 ----- RESID 74 (D): -1.145 -0.305 -0.605 1.920 -2.781 0.641 RESID 75 (M): -3.175 -0.223 0.235 -0.389 -0.770 0.362 RESID 76 (N): -2.399 -0.081 0.483 -1.344 -0.859 -0.406 RESID 77 (W): 0.796 -0.621 -0.412 1.033 1.505 -0.434 RESID 78 (K): 0.273 -0.004 1.000 0.111 1.131 0.382 RESID 79 (W): 2.504 -0.049 1.532 0.111 1.789 0.304 RESID 80 (I): -5.546 0.496 -0.368 -0.892 0.774 -0.147 RESID 81 (N): -1.571 0.194 0.166 0.042 -0.515 -0.750 RESID 82 (G): 0.633 ----- -0.051 0.313 ----- 0.293 RESID 83 (S): 0.030 0.057 -0.441 -0.747 -0.131 -0.033 RESID 84 (T): -1.260 -0.089 0.056 0.325 -0.354 0.522 RESID 85 (L): -3.289 -0.298 0.183 0.658 0.717 -0.062 RESID 86 (N): 1.382 0.185 0.414 0.482 0.529 -0.092 RESID 87 (S): 0.949 0.341 -0.434 -0.095 0.436 0.702 RESID 88 (D): -1.003 0.025 -0.207 -0.252 -0.420 0.657 RESID 89 (V): 3.240 0.063 -0.480 -0.075 0.400 0.292 RESID 90 (L): 2.132 -0.137 -0.966 1.498 -1.610 0.162 RESID 91 (K): 1.489 0.080 0.238 -1.134 0.550 -0.190 RESID 92 (I): 1.899 0.001 1.492 0.523 -3.358 -0.086 RESID 93 (T): 3.553 -0.334 -1.761 -0.115 0.304 0.183 RESID 94 (G): 1.145 ----- -0.690 -1.034 ----- -0.889 RESID 95 (D): 0.282 -0.217 0.422 0.688 0.448 -0.104 RESID 96 (T): -1.126 -0.390 -1.432 -0.320 -0.843 -0.087 RESID 97 (E): 4.515 0.068 0.116 -1.755 3.042 -0.093 RESID 98 (N): 0.698 -0.370 0.251 1.977 0.728 -0.054 RESID 99 (D): 0.352 -0.065 0.668 2.010 -0.603 -0.212 RESID 100 (S): 1.209 0.457 -1.703 0.160 2.620 0.237 RESID 101 (C): 0.200 -0.082 -1.550 1.359 15.386 0.257 RESID 102 (A): 0.001 -0.196 -0.116 1.404 -0.025 -0.310 RESID 103 (A): -1.550 0.062 1.158 0.138 0.323 -0.386 RESID 104 (I): -2.052 0.083 0.556 0.470 3.018 0.514 RESID 105 (S): -0.895 -0.590 0.924 0.111 0.121 0.632 RESID 106 (G): 0.767 ----- 0.107 2.556 ----- 0.720 RESID 107 (D): -1.374 -0.169 -0.743 -0.599 -0.116 -0.035 RESID 108 (K): -1.674 -0.117 -0.917 0.885 -0.744 0.454 RESID 109 (V): 0.309 0.052 -0.616 0.581 -0.693 -0.177 RESID 110 (T): 3.940 0.102 -0.918 -0.649 -0.405 0.145 RESID 111 (F): 1.502 0.023 1.092 -0.406 -0.888 -0.248 RESID 112 (E): 2.325 0.131 0.705 -0.409 2.924 -0.243 RESID 113 (S): -0.738 0.124 1.967 0.508 0.202 0.190 RESID 114 (C): 3.099 0.403 -1.273 -0.351 19.742 0.153 RESID 115 (N): 1.357 0.416 0.233 0.227 -0.111 -0.040 RESID 116 (S): 0.560 -0.075 -3.747 1.620 -1.197 -0.019 RESID 117 (D): -3.624 -0.349 -0.544 -0.485 0.484 -0.638 RESID 118 (N): -2.404 -0.062 1.670 -0.563 -1.644 -0.597 RESID 119 (R): -1.219 -1.203 -2.187 -0.006 0.248 -1.150 RESID 120 (W): -2.368 0.216 -0.670 1.175 0.750 0.372 RESID 121 (I): -2.886 0.376 1.222 -0.177 0.974 -1.311 RESID 122 (C): -4.736 0.441 0.629 -6.047 10.048 0.060 RESID 123 (Q): -1.447 0.156 -0.286 -0.295 1.831 0.425 RESID 124 (K): 0.286 0.309 -0.448 0.980 2.360 0.113 RESID 125 (E): -5.159 0.284 0.590 -1.063 1.607 -0.149 RESID 126 (L): -4.267 -0.243 -0.350 0.309 -0.375 -0.220 RESID 127 (Y): 3.497 -0.094 1.203 0.540 -4.095 0.270 RESID 128 (H): 7.277 -0.288 0.758 0.334 -1.673 -0.354 RESID 129 (E): 4.409 -0.333 1.408 1.962 -2.654 -0.391 RESID 130 (T): -0.808 -0.393 1.148 0.037 1.172 -0.159 RESID 131 (L): -2.778 -0.356 1.477 0.771 -3.273 -0.076 RESID 132 (S): 1.445 0.233 1.117 -1.270 0.904 -0.394 RESID 133 (N): 2.623 -0.286 0.971 -0.172 -3.257 -0.575 RESID 134 (Y): 7.476 -0.148 0.990 1.608 -0.286 0.478 RESID 135 (V): 2.051 0.553 -1.735 -2.121 1.943 -0.673 RESID 136 (G): 5.472 ----- -0.569 -1.225 ----- 0.115 RESID 137 (Y): 2.489 0.472 -0.010 -0.790 1.965 0.063 RESID 138 (G): 2.074 ----- -0.078 0.090 ----- 0.022 DATA CS_STAT_INFO N RMS: 2.907 ppm Count: 133 Average Difference: -0.083 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 146 Average Difference: -0.005 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 137 Average Difference: 0.069 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.390 ppm Count: 137 Average Difference: -0.122 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 3.238 ppm Count: 128 Average Difference: -0.836 +/- 3.141 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 133 Average Difference: 0.026 +/- 0.486 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.384 4.384 4.238 0.146 RESID 2 (A): C 177.184 177.184 175.563 1.621 RESID 2 (A): CA 52.459 52.459 51.566 0.892 RESID 2 (A): CB 19.488 19.488 17.693 1.795 RESID 3 (K): N 120.996 120.996 121.782 -0.786 RESID 3 (K): HA 4.319 4.319 4.449 -0.130 RESID 3 (K): C 176.038 176.038 174.052 1.986 RESID 3 (K): CA 56.188 56.188 56.697 -0.509 RESID 3 (K): CB 33.261 33.261 34.263 -1.002 RESID 3 (K): H 8.272 8.272 7.900 0.372 RESID 4 (L): N 124.847 124.847 122.134 2.713 RESID 4 (L): HA 4.396 4.396 4.653 -0.257 RESID 4 (L): C 175.745 175.745 175.553 0.192 RESID 4 (L): CA 54.792 54.792 53.384 1.408 RESID 4 (L): CB 42.683 42.683 45.557 -2.874 RESID 4 (L): H 8.247 8.247 8.336 -0.089 RESID 5 (E): N 120.599 120.599 119.155 1.444 RESID 5 (E): HA 4.519 4.519 4.569 -0.050 RESID 5 (E): C 176.076 176.076 175.878 0.198 RESID 5 (E): CA 54.997 54.997 55.385 -0.388 RESID 5 (E): CB 32.353 32.353 30.653 1.700 RESID 5 (E): H 8.093 8.093 8.355 -0.262 RESID 6 (C): N 120.079 120.079 119.473 0.606 RESID 6 (C): HA 4.736 4.736 4.769 -0.033 RESID 6 (C): C 172.237 172.237 172.574 -0.337 RESID 6 (C): CA 53.218 53.218 55.610 -2.392 RESID 6 (C): CB 37.445 37.445 27.535 9.910 RESID 6 (C): H 8.750 8.750 8.363 0.387 RESID 7 (P): HA 4.349 4.349 4.393 -0.044 RESID 7 (P): C 176.014 176.014 177.825 -1.811 RESID 7 (P): CA 62.472 62.472 62.925 -0.453 RESID 7 (P): CB 31.201 31.201 32.187 -0.986 RESID 8 (Q): N 120.940 120.940 119.761 1.179 RESID 8 (Q): HA 4.108 4.108 4.052 0.056 RESID 8 (Q): C 176.701 176.701 176.110 0.591 RESID 8 (Q): CA 58.086 58.086 58.406 -0.320 RESID 8 (Q): CB 28.843 28.843 28.573 0.270 RESID 8 (Q): H 8.443 8.443 8.747 -0.304 RESID 9 (D): N 116.982 116.982 118.239 -1.257 RESID 9 (D): HA 4.516 4.516 4.752 -0.236 RESID 9 (D): C 176.201 176.201 175.686 0.515 RESID 9 (D): CA 56.613 56.613 54.581 2.032 RESID 9 (D): CB 39.412 39.412 40.799 -1.387 RESID 9 (D): H 9.023 9.023 8.367 0.656 RESID 10 (W): N 121.568 121.568 117.723 3.845 RESID 10 (W): HA 5.063 5.063 5.085 -0.022 RESID 10 (W): C 175.997 175.997 176.237 -0.240 RESID 10 (W): CA 57.664 57.664 55.667 1.997 RESID 10 (W): CB 29.075 29.075 31.086 -2.011 RESID 10 (W): H 8.440 8.440 7.730 0.710 RESID 11 (L): N 123.195 123.195 123.608 -0.413 RESID 11 (L): HA 4.764 4.764 4.786 -0.022 RESID 11 (L): C 176.837 176.837 176.753 0.084 RESID 11 (L): CA 54.607 54.607 53.600 1.007 RESID 11 (L): CB 44.386 44.386 41.155 3.231 RESID 11 (L): H 9.613 9.613 9.228 0.385 RESID 12 (S): N 116.705 116.705 121.237 -4.532 RESID 12 (S): HA 5.389 5.389 4.536 0.853 RESID 12 (S): C 174.164 174.164 173.677 0.487 RESID 12 (S): CA 57.066 57.066 58.200 -1.134 RESID 12 (S): CB 65.488 65.488 63.642 1.846 RESID 12 (S): H 8.733 8.733 8.910 -0.177 RESID 13 (H): N 123.615 123.615 127.930 -4.315 RESID 13 (H): HA 4.305 4.305 4.408 -0.103 RESID 13 (H): C 173.536 173.536 173.945 -0.409 RESID 13 (H): CA 57.277 57.277 55.807 1.470 RESID 13 (H): CB 31.952 31.952 30.992 0.960 RESID 13 (H): H 8.303 8.303 8.918 -0.615 RESID 14 (R): N 125.609 125.609 124.668 0.941 RESID 14 (R): HA 3.522 3.522 3.737 -0.215 RESID 14 (R): C 175.434 175.434 175.205 0.229 RESID 14 (R): CA 58.414 58.414 58.465 -0.051 RESID 14 (R): CB 27.782 27.782 28.492 -0.710 RESID 14 (R): H 8.858 8.858 8.557 0.301 RESID 15 (D): HA 4.763 4.763 4.714 0.049 RESID 15 (D): C 174.250 174.250 174.678 -0.428 RESID 15 (D): CA 54.485 54.485 52.828 1.657 RESID 15 (D): CB 40.448 40.448 41.734 -1.286 RESID 16 (K): N 118.266 118.266 118.740 -0.474 RESID 16 (K): HA 5.016 5.016 5.017 -0.001 RESID 16 (K): C 175.472 175.472 173.854 1.618 RESID 16 (K): CA 55.564 55.564 54.591 0.973 RESID 16 (K): CB 38.305 38.305 37.087 1.218 RESID 16 (K): H 8.289 8.289 7.874 0.415 RESID 17 (C): N 118.232 118.232 119.252 -1.020 RESID 17 (C): HA 5.934 5.934 5.135 0.799 RESID 17 (C): C 174.859 174.859 173.053 1.806 RESID 17 (C): CA 52.547 52.547 57.471 -4.924 RESID 17 (C): CB 43.197 43.197 29.195 14.002 RESID 17 (C): H 8.492 8.492 8.318 0.174 RESID 18 (F): N 121.121 121.121 125.384 -4.263 RESID 18 (F): HA 6.246 6.246 5.769 0.477 RESID 18 (F): C 174.238 174.238 174.715 -0.477 RESID 18 (F): CA 56.427 56.427 55.236 1.190 RESID 18 (F): CB 43.190 43.190 42.455 0.735 RESID 18 (F): H 10.029 10.029 9.340 0.689 RESID 19 (H): N 122.393 122.393 119.537 2.856 RESID 19 (H): HA 4.363 4.363 4.590 -0.227 RESID 19 (H): C 172.933 172.933 173.056 -0.123 RESID 19 (H): CA 55.082 55.082 54.855 0.228 RESID 19 (H): CB 30.399 30.399 32.160 -1.761 RESID 19 (H): H 8.624 8.624 9.283 -0.659 RESID 20 (V): N 128.351 128.351 129.054 -0.703 RESID 20 (V): HA 4.191 4.191 3.842 0.349 RESID 20 (V): C 174.971 174.971 174.861 0.110 RESID 20 (V): CA 61.049 61.049 62.121 -1.072 RESID 20 (V): CB 32.109 32.109 31.128 0.981 RESID 20 (V): H 7.880 7.880 8.284 -0.404 RESID 21 (S): N 123.985 123.985 124.401 -0.416 RESID 21 (S): HA 3.904 3.904 4.292 -0.388 RESID 21 (S): C 173.842 173.842 174.503 -0.661 RESID 21 (S): CA 59.417 59.417 58.106 1.311 RESID 21 (S): CB 62.993 62.993 62.857 0.136 RESID 21 (S): H 8.802 8.802 8.279 0.523 RESID 22 (Q): N 118.390 118.390 124.683 -6.293 RESID 22 (Q): HA 4.273 4.273 4.337 -0.064 RESID 22 (Q): C 175.650 175.650 174.658 0.992 RESID 22 (Q): CA 55.726 55.726 55.661 0.065 RESID 22 (Q): CB 30.042 30.042 28.571 1.471 RESID 22 (Q): H 8.866 8.866 8.532 0.334 RESID 23 (V): N 113.258 113.258 113.215 0.043 RESID 23 (V): HA 4.314 4.314 4.437 -0.123 RESID 23 (V): C 172.691 172.691 175.294 -2.603 RESID 23 (V): CA 59.786 59.786 59.217 0.569 RESID 23 (V): CB 34.368 34.368 33.828 0.541 RESID 23 (V): H 6.897 6.897 7.203 -0.306 RESID 24 (S): N 115.205 115.205 119.406 -4.201 RESID 24 (S): HA 4.894 4.894 5.257 -0.363 RESID 24 (S): C 173.846 173.846 174.053 -0.207 RESID 24 (S): CA 56.040 56.040 58.454 -2.414 RESID 24 (S): CB 65.361 65.361 65.100 0.261 RESID 24 (S): H 8.125 8.125 8.502 -0.377 RESID 25 (N): N 122.669 122.669 119.320 3.349 RESID 25 (N): HA 5.088 5.088 5.286 -0.198 RESID 25 (N): C 175.285 175.285 174.096 1.189 RESID 25 (N): CA 53.030 53.030 52.311 0.719 RESID 25 (N): CB 41.535 41.535 42.790 -1.255 RESID 25 (N): H 9.854 9.854 9.398 0.456 RESID 26 (T): N 113.569 113.569 111.338 2.231 RESID 26 (T): HA 5.520 5.520 5.413 0.107 RESID 26 (T): C 174.350 174.350 176.028 -1.678 RESID 26 (T): CA 61.930 61.930 60.814 1.116 RESID 26 (T): CB 70.719 70.719 70.707 0.012 RESID 26 (T): H 9.718 9.718 8.174 1.544 RESID 27 (W): N 121.857 121.857 122.110 -0.253 RESID 27 (W): HA 2.617 2.617 3.329 -0.712 RESID 27 (W): C 177.624 177.624 177.530 0.094 RESID 27 (W): CA 62.651 62.651 61.815 0.836 RESID 27 (W): CB 30.428 30.428 29.047 1.381 RESID 27 (W): H 7.836 7.836 8.383 -0.547 RESID 28 (E): N 114.949 114.949 117.225 -2.276 RESID 28 (E): HA 3.708 3.708 3.655 0.053 RESID 28 (E): C 178.928 178.928 178.892 0.036 RESID 28 (E): CA 59.589 59.589 59.429 0.160 RESID 28 (E): CB 29.480 29.480 29.179 0.301 RESID 28 (E): H 8.827 8.827 8.332 0.495 RESID 29 (E): N 118.462 118.462 119.691 -1.229 RESID 29 (E): HA 3.926 3.926 3.939 -0.013 RESID 29 (E): C 179.587 179.587 179.036 0.551 RESID 29 (E): CA 58.569 58.569 59.037 -0.468 RESID 29 (E): CB 28.133 28.133 29.034 -0.901 RESID 29 (E): H 7.259 7.259 7.917 -0.658 RESID 30 (G): N 112.186 112.186 107.417 4.769 RESID 30 (G): C 173.516 173.516 175.178 -1.662 RESID 30 (G): CA 45.742 45.742 45.826 -0.084 RESID 30 (G): H 7.871 7.871 7.838 0.033 RESID 31 (L): N 122.216 122.216 122.534 -0.318 RESID 31 (L): HA 3.345 3.345 3.718 -0.373 RESID 31 (L): C 179.828 179.828 178.346 1.482 RESID 31 (L): CA 58.955 58.955 57.348 1.607 RESID 31 (L): CB 41.475 41.475 41.693 -0.218 RESID 31 (L): H 7.610 7.610 7.198 0.412 RESID 32 (V): N 118.301 118.301 118.708 -0.407 RESID 32 (V): HA 3.651 3.651 3.520 0.131 RESID 32 (V): C 179.041 179.041 178.187 0.854 RESID 32 (V): CA 65.867 65.867 66.543 -0.676 RESID 32 (V): CB 31.976 31.976 31.380 0.596 RESID 32 (V): H 7.571 7.571 7.461 0.110 RESID 33 (D): N 123.085 123.085 120.410 2.675 RESID 33 (D): HA 4.377 4.377 4.393 -0.016 RESID 33 (D): C 179.766 179.766 178.718 1.048 RESID 33 (D): CA 58.137 58.137 58.062 0.075 RESID 33 (D): CB 43.435 43.435 40.767 2.668 RESID 33 (D): H 7.924 7.924 7.894 0.030 RESID 34 (C): N 115.181 115.181 117.336 -2.155 RESID 34 (C): HA 4.504 4.504 4.441 0.063 RESID 34 (C): C 177.697 177.697 177.280 0.417 RESID 34 (C): CA 56.070 56.070 61.080 -5.010 RESID 34 (C): CB 34.421 34.421 26.226 8.195 RESID 34 (C): H 8.486 8.486 7.844 0.642 RESID 35 (D): N 123.300 123.300 121.162 2.138 RESID 35 (D): HA 4.754 4.754 4.671 0.083 RESID 35 (D): C 180.457 180.457 179.220 1.237 RESID 35 (D): CA 58.270 58.270 57.759 0.511 RESID 35 (D): CB 42.143 42.143 40.378 1.765 RESID 35 (D): H 8.458 8.458 8.063 0.395 RESID 36 (G): N 107.140 107.140 108.716 -1.576 RESID 36 (G): C 175.345 175.345 175.489 -0.144 RESID 36 (G): CA 46.876 46.876 46.868 0.008 RESID 36 (G): H 8.281 8.281 7.915 0.366 RESID 37 (K): N 119.450 119.450 119.622 -0.172 RESID 37 (K): HA 4.546 4.546 4.522 0.024 RESID 37 (K): C 176.415 176.415 175.856 0.559 RESID 37 (K): CA 55.830 55.830 54.543 1.287 RESID 37 (K): CB 33.754 33.754 32.383 1.371 RESID 37 (K): H 7.587 7.587 7.590 -0.003 RESID 38 (G): N 109.781 109.781 107.298 2.483 RESID 38 (G): C 174.144 174.144 173.267 0.877 RESID 38 (G): CA 46.791 46.791 45.492 1.299 RESID 38 (G): H 8.205 8.205 7.942 0.263 RESID 39 (A): N 123.317 123.317 120.959 2.358 RESID 39 (A): HA 5.116 5.116 5.303 -0.187 RESID 39 (A): C 174.817 174.817 175.503 -0.686 RESID 39 (A): CA 50.174 50.174 50.625 -0.451 RESID 39 (A): CB 24.153 24.153 21.916 2.237 RESID 39 (A): H 8.107 8.107 7.595 0.512 RESID 40 (T): N 108.747 108.747 110.284 -1.537 RESID 40 (T): HA 5.080 5.080 4.738 0.342 RESID 40 (T): C 175.723 175.723 173.541 2.182 RESID 40 (T): CA 60.173 60.173 59.508 0.665 RESID 40 (T): CB 72.452 72.452 71.731 0.721 RESID 40 (T): H 8.566 8.566 8.966 -0.400 RESID 41 (L): N 123.750 123.750 124.239 -0.489 RESID 41 (L): HA 5.054 5.054 4.565 0.489 RESID 41 (L): C 177.800 177.800 177.271 0.529 RESID 41 (L): CA 56.676 56.676 55.551 1.125 RESID 41 (L): CB 44.624 44.624 42.837 1.787 RESID 41 (L): H 7.791 7.791 8.649 -0.858 RESID 42 (M): N 116.452 116.452 127.716 -11.264 RESID 42 (M): HA 4.098 4.098 4.348 -0.250 RESID 42 (M): C 174.097 174.097 174.506 -0.409 RESID 42 (M): CA 57.887 57.887 56.182 1.705 RESID 42 (M): CB 34.299 34.299 32.203 2.096 RESID 42 (M): H 7.983 7.983 8.985 -1.002 RESID 43 (L): N 128.106 128.106 127.997 0.109 RESID 43 (L): HA 4.517 4.517 3.866 0.651 RESID 43 (L): C 174.928 174.928 175.024 -0.096 RESID 43 (L): CA 53.533 53.533 52.476 1.057 RESID 43 (L): CB 42.828 42.828 41.568 1.260 RESID 43 (L): H 8.078 8.078 8.689 -0.611 RESID 44 (I): N 118.686 118.686 123.443 -4.757 RESID 44 (I): HA 4.202 4.202 4.120 0.082 RESID 44 (I): C 175.736 175.736 175.696 0.040 RESID 44 (I): CA 61.051 61.051 61.203 -0.152 RESID 44 (I): CB 38.168 38.168 39.110 -0.942 RESID 44 (I): H 5.273 5.273 7.445 -2.172 RESID 45 (Q): N 127.754 127.754 125.902 1.852 RESID 45 (Q): HA 4.179 4.179 4.261 -0.082 RESID 45 (Q): C 175.402 175.402 174.572 0.830 RESID 45 (Q): CA 57.103 57.103 56.994 0.109 RESID 45 (Q): CB 30.833 30.833 30.849 -0.016 RESID 45 (Q): H 9.722 9.722 8.711 1.011 RESID 46 (D): N 114.490 114.490 114.376 0.114 RESID 46 (D): HA 4.644 4.644 4.826 -0.182 RESID 46 (D): C 175.286 175.286 176.315 -1.029 RESID 46 (D): CA 53.256 53.256 52.582 0.674 RESID 46 (D): CB 42.752 42.752 43.602 -0.850 RESID 46 (D): H 7.545 7.545 7.876 -0.331 RESID 47 (Q): N 118.745 118.745 119.967 -1.222 RESID 47 (Q): HA 4.003 4.003 4.114 -0.111 RESID 47 (Q): C 177.858 177.858 177.766 0.092 RESID 47 (Q): CA 58.995 58.995 58.860 0.135 RESID 47 (Q): CB 28.468 28.468 28.680 -0.212 RESID 47 (Q): H 8.954 8.954 8.772 0.182 RESID 48 (E): N 121.721 121.721 118.849 2.872 RESID 48 (E): HA 4.082 4.082 4.128 -0.046 RESID 48 (E): C 179.073 179.073 179.113 -0.040 RESID 48 (E): CA 59.950 59.950 59.649 0.301 RESID 48 (E): CB 28.747 28.747 29.664 -0.917 RESID 48 (E): H 8.532 8.532 8.777 -0.245 RESID 49 (E): N 120.709 120.709 119.551 1.158 RESID 49 (E): HA 3.776 3.776 4.368 -0.592 RESID 49 (E): C 177.707 177.707 179.250 -1.543 RESID 49 (E): CA 59.829 59.829 58.951 0.878 RESID 49 (E): CB 30.627 30.627 29.509 1.119 RESID 49 (E): H 8.336 8.336 7.862 0.474 RESID 50 (L): N 118.070 118.070 118.806 -0.736 RESID 50 (L): HA 3.937 3.937 3.985 -0.048 RESID 50 (L): C 177.342 177.342 178.742 -1.400 RESID 50 (L): CA 58.275 58.275 57.618 0.657 RESID 50 (L): CB 41.705 41.705 41.409 0.296 RESID 50 (L): H 7.175 7.175 7.496 -0.321 RESID 51 (R): N 117.898 117.898 119.807 -1.909 RESID 51 (R): HA 3.807 3.807 4.012 -0.205 RESID 51 (R): C 177.876 177.876 178.031 -0.155 RESID 51 (R): CA 59.373 59.373 58.844 0.529 RESID 51 (R): CB 29.928 29.928 28.980 0.948 RESID 51 (R): H 8.135 8.135 8.681 -0.546 RESID 52 (F): N 118.865 118.865 120.495 -1.630 RESID 52 (F): HA 4.128 4.128 4.735 -0.607 RESID 52 (F): C 178.379 178.379 177.056 1.323 RESID 52 (F): CA 61.280 61.280 60.202 1.078 RESID 52 (F): CB 38.514 38.514 39.444 -0.930 RESID 52 (F): H 8.003 8.003 7.602 0.401 RESID 53 (L): N 122.451 122.451 122.166 0.285 RESID 53 (L): HA 3.404 3.404 3.909 -0.504 RESID 53 (L): C 178.870 178.870 178.982 -0.112 RESID 53 (L): CA 57.296 57.296 57.451 -0.155 RESID 53 (L): CB 41.331 41.331 40.850 0.481 RESID 53 (L): H 7.824 7.824 7.767 0.057 RESID 54 (L): N 117.828 117.828 118.902 -1.074 RESID 54 (L): HA 3.787 3.787 3.771 0.016 RESID 54 (L): C 179.783 179.783 179.328 0.455 RESID 54 (L): CA 57.933 57.933 58.040 -0.107 RESID 54 (L): CB 40.931 40.931 40.864 0.067 RESID 54 (L): H 8.361 8.361 8.589 -0.228 RESID 55 (D): N 116.846 116.846 119.053 -2.207 RESID 55 (D): HA 4.377 4.377 4.250 0.127 RESID 55 (D): C 177.824 177.824 177.620 0.204 RESID 55 (D): CA 56.232 56.232 57.076 -0.844 RESID 55 (D): CB 40.833 40.833 40.437 0.396 RESID 55 (D): H 7.933 7.933 7.722 0.211 RESID 56 (S): N 114.399 114.399 114.493 -0.094 RESID 56 (S): HA 4.122 4.122 4.175 -0.053 RESID 56 (S): C 174.277 174.277 176.420 -2.143 RESID 56 (S): CA 60.677 60.677 60.287 0.390 RESID 56 (S): CB 63.675 63.675 63.978 -0.303 RESID 56 (S): H 7.441 7.441 7.543 -0.102 RESID 57 (I): N 121.159 121.159 121.854 -0.695 RESID 57 (I): HA 3.797 3.797 3.519 0.278 RESID 57 (I): C 175.873 175.873 177.293 -1.420 RESID 57 (I): CA 61.811 61.811 62.682 -0.871 RESID 57 (I): CB 38.566 38.566 37.433 1.133 RESID 57 (I): H 7.378 7.378 8.329 -0.951 RESID 58 (K): N 124.292 124.292 117.374 6.918 RESID 58 (K): HA 4.164 4.164 3.670 0.494 RESID 58 (K): C 177.266 177.266 178.115 -0.849 RESID 58 (K): CA 57.324 57.324 58.977 -1.653 RESID 58 (K): CB 32.290 32.290 30.096 2.193 RESID 58 (K): H 8.218 8.218 7.663 0.555 RESID 59 (E): N 119.807 119.807 118.659 1.148 RESID 59 (E): HA 4.351 4.351 4.029 0.322 RESID 59 (E): C 176.023 176.023 178.491 -2.468 RESID 59 (E): CA 55.914 55.914 58.932 -3.018 RESID 59 (E): CB 28.831 28.831 29.931 -1.100 RESID 59 (E): H 7.761 7.761 8.281 -0.520 RESID 60 (K): N 120.606 120.606 112.490 8.116 RESID 60 (K): HA 4.157 4.157 3.982 0.175 RESID 60 (K): C 176.229 176.229 177.143 -0.914 RESID 60 (K): CA 57.008 57.008 58.471 -1.464 RESID 60 (K): CB 32.431 32.431 30.391 2.040 RESID 60 (K): H 8.051 8.051 8.469 -0.418 RESID 61 (Y): N 115.876 115.876 120.057 -4.181 RESID 61 (Y): HA 4.594 4.594 4.434 0.160 RESID 61 (Y): C 175.714 175.714 175.172 0.542 RESID 61 (Y): CA 57.110 57.110 58.002 -0.892 RESID 61 (Y): CB 37.499 37.499 36.434 1.065 RESID 61 (Y): H 7.756 7.756 7.427 0.329 RESID 62 (N): N 118.634 118.634 116.065 2.569 RESID 62 (N): HA 4.730 4.730 4.749 -0.019 RESID 62 (N): C 173.016 173.016 172.495 0.521 RESID 62 (N): CA 52.654 52.654 51.498 1.156 RESID 62 (N): CB 41.378 41.378 42.396 -1.018 RESID 62 (N): H 7.477 7.477 7.834 -0.357 RESID 63 (S): N 115.211 115.211 114.575 0.636 RESID 63 (S): HA 5.256 5.256 5.107 0.149 RESID 63 (S): C 172.817 172.817 172.484 0.333 RESID 63 (S): CA 57.506 57.506 57.519 -0.013 RESID 63 (S): CB 63.821 63.821 65.070 -1.249 RESID 63 (S): H 8.107 8.107 7.970 0.137 RESID 64 (F): N 118.959 118.959 121.796 -2.837 RESID 64 (F): HA 4.588 4.588 5.070 -0.482 RESID 64 (F): C 175.495 175.495 175.349 0.146 RESID 64 (F): CA 55.442 55.442 55.834 -0.392 RESID 64 (F): CB 42.226 42.226 40.743 1.483 RESID 64 (F): H 8.735 8.735 8.741 -0.006 RESID 65 (W): N 124.651 124.651 124.907 -0.256 RESID 65 (W): HA 5.743 5.743 4.992 0.751 RESID 65 (W): C 175.951 175.951 176.886 -0.935 RESID 65 (W): CA 58.078 58.078 58.349 -0.271 RESID 65 (W): CB 32.676 32.676 30.016 2.660 RESID 65 (W): H 10.282 10.282 9.121 1.161 RESID 66 (I): N 109.430 109.430 116.469 -7.039 RESID 66 (I): HA 5.274 5.274 5.104 0.170 RESID 66 (I): C 177.380 177.380 177.680 -0.300 RESID 66 (I): CA 59.598 59.598 58.094 1.504 RESID 66 (I): CB 41.764 41.764 40.279 1.485 RESID 66 (I): H 8.443 8.443 8.709 -0.266 RESID 67 (G): N 111.319 111.319 109.491 1.828 RESID 67 (G): C 172.897 172.897 173.788 -0.891 RESID 67 (G): CA 49.995 49.995 46.130 3.865 RESID 67 (G): H 10.395 10.395 9.302 1.093 RESID 68 (L): N 127.499 127.499 123.078 4.421 RESID 68 (L): HA 4.884 4.884 4.418 0.466 RESID 68 (L): C 173.367 173.367 175.740 -2.373 RESID 68 (L): CA 54.637 54.637 54.006 0.631 RESID 68 (L): CB 46.081 46.081 41.753 4.328 RESID 68 (L): H 8.446 8.446 8.168 0.278 RESID 69 (R): N 124.432 124.432 122.523 1.909 RESID 69 (R): HA 4.910 4.910 4.419 0.491 RESID 69 (R): C 173.026 173.026 173.982 -0.956 RESID 69 (R): CA 55.478 55.478 53.789 1.689 RESID 69 (R): CB 34.344 34.344 32.463 1.881 RESID 69 (R): H 8.479 8.479 8.941 -0.462 RESID 70 (Y): N 128.687 128.687 127.990 0.697 RESID 70 (Y): HA 3.876 3.876 4.059 -0.183 RESID 70 (Y): C 175.118 175.118 174.965 0.153 RESID 70 (Y): CA 57.747 57.747 55.876 1.871 RESID 70 (Y): CB 38.231 38.231 38.311 -0.080 RESID 70 (Y): H 7.936 7.936 7.830 0.106 RESID 71 (T): N 120.097 120.097 121.113 -1.016 RESID 71 (T): HA 4.477 4.477 4.264 0.213 RESID 71 (T): C 172.547 172.547 172.639 -0.092 RESID 71 (T): CA 60.631 60.631 61.019 -0.388 RESID 71 (T): CB 71.324 71.324 69.549 1.775 RESID 71 (T): H 7.701 7.701 7.785 -0.084 RESID 72 (L): N 125.241 125.241 126.521 -1.280 RESID 72 (L): HA 4.266 4.266 4.685 -0.419 RESID 72 (L): C 175.916 175.916 175.072 0.844 RESID 72 (L): CA 52.874 52.874 51.733 1.141 RESID 72 (L): CB 41.820 41.820 43.319 -1.499 RESID 72 (L): H 8.487 8.487 8.357 0.130 RESID 73 (P): HA 4.409 4.409 4.691 -0.282 RESID 73 (P): C 176.278 176.278 175.502 0.776 RESID 73 (P): CA 63.549 63.549 62.431 1.118 RESID 73 (P): CB 34.136 34.136 33.078 1.058 RESID 74 (D): N 123.018 123.018 122.102 0.916 RESID 74 (D): HA 4.157 4.157 4.474 -0.317 RESID 74 (D): C 175.592 175.592 175.730 -0.138 RESID 74 (D): CA 56.528 56.528 55.008 1.520 RESID 74 (D): CB 39.688 39.688 41.577 -1.889 RESID 74 (D): H 8.716 8.716 8.063 0.653 RESID 75 (M): N 113.361 113.361 114.682 -1.321 RESID 75 (M): HA 3.319 3.319 3.584 -0.265 RESID 75 (M): C 174.354 174.354 174.039 0.315 RESID 75 (M): CA 56.042 56.042 56.531 -0.489 RESID 75 (M): CB 29.181 29.181 30.609 -1.428 RESID 75 (M): H 8.421 8.421 7.792 0.629 RESID 76 (N): N 112.997 112.997 116.839 -3.842 RESID 76 (N): HA 4.808 4.808 4.832 -0.024 RESID 76 (N): C 173.984 173.984 173.631 0.353 RESID 76 (N): CA 51.283 51.283 52.294 -1.011 RESID 76 (N): CB 41.823 41.823 40.718 1.105 RESID 76 (N): H 6.883 6.883 7.480 -0.597 RESID 77 (W): N 122.857 122.857 122.230 0.627 RESID 77 (W): HA 4.534 4.534 4.934 -0.400 RESID 77 (W): C 175.329 175.329 175.801 -0.472 RESID 77 (W): CA 57.615 57.615 57.129 0.486 RESID 77 (W): CB 30.117 30.117 29.143 0.974 RESID 77 (W): H 8.766 8.766 8.846 -0.080 RESID 78 (K): N 121.731 121.731 120.333 1.398 RESID 78 (K): HA 4.969 4.969 4.672 0.297 RESID 78 (K): C 177.225 177.225 175.768 1.457 RESID 78 (K): CA 55.149 55.149 54.752 0.397 RESID 78 (K): CB 36.697 36.697 36.037 0.660 RESID 78 (K): H 8.584 8.584 8.416 0.168 RESID 79 (W): N 124.809 124.809 119.162 5.647 RESID 79 (W): HA 5.677 5.677 5.721 -0.044 RESID 79 (W): C 180.969 180.969 178.870 2.099 RESID 79 (W): CA 56.692 56.692 56.740 -0.048 RESID 79 (W): CB 31.944 31.944 31.167 0.777 RESID 79 (W): H 9.045 9.045 8.378 0.667 RESID 80 (I): N 114.947 114.947 116.944 -1.997 RESID 80 (I): HA 4.355 4.355 4.181 0.174 RESID 80 (I): C 175.690 175.690 176.248 -0.558 RESID 80 (I): CA 63.782 63.782 63.334 0.448 RESID 80 (I): CB 38.284 38.284 38.533 -0.249 RESID 80 (I): H 8.493 8.493 8.931 -0.438 RESID 81 (N): N 116.185 116.185 117.963 -1.778 RESID 81 (N): HA 4.892 4.892 4.645 0.247 RESID 81 (N): C 176.344 176.344 176.162 0.182 RESID 81 (N): CA 52.787 52.787 53.082 -0.295 RESID 81 (N): CB 37.778 37.778 38.031 -0.253 RESID 81 (N): H 7.370 7.370 8.040 -0.670 RESID 82 (G): N 108.864 108.864 107.506 1.358 RESID 82 (G): C 174.321 174.321 174.514 -0.193 RESID 82 (G): CA 45.306 45.306 44.933 0.373 RESID 82 (G): H 8.621 8.621 8.326 0.295 RESID 83 (S): N 116.447 116.447 115.991 0.456 RESID 83 (S): HA 4.688 4.688 5.043 -0.355 RESID 83 (S): C 174.042 174.042 174.462 -0.420 RESID 83 (S): CA 58.822 58.822 57.526 1.296 RESID 83 (S): CB 64.512 64.512 65.323 -0.811 RESID 83 (S): H 7.894 7.894 7.970 -0.076 RESID 84 (T): N 117.358 117.358 116.182 1.176 RESID 84 (T): HA 4.628 4.628 4.731 -0.103 RESID 84 (T): C 174.906 174.906 173.767 1.139 RESID 84 (T): CA 62.727 62.727 61.966 0.761 RESID 84 (T): CB 70.047 70.047 71.537 -1.490 RESID 84 (T): H 8.710 8.710 8.334 0.376 RESID 85 (L): N 125.457 125.457 128.185 -2.728 RESID 85 (L): HA 4.419 4.419 4.758 -0.339 RESID 85 (L): C 175.973 175.973 175.817 0.156 RESID 85 (L): CA 56.168 56.168 55.762 0.406 RESID 85 (L): CB 43.460 43.460 42.901 0.559 RESID 85 (L): H 8.244 8.244 8.106 0.138 RESID 86 (N): N 126.729 126.729 125.329 1.400 RESID 86 (N): HA 5.062 5.062 4.967 0.095 RESID 86 (N): C 176.112 176.112 176.293 -0.181 RESID 86 (N): CA 52.243 52.243 52.280 -0.037 RESID 86 (N): CB 38.631 38.631 37.998 0.633 RESID 86 (N): H 9.042 9.042 8.973 0.069 RESID 87 (S): N 120.386 120.386 121.401 -1.015 RESID 87 (S): HA 4.606 4.606 4.116 0.490 RESID 87 (S): C 174.673 174.673 175.235 -0.562 RESID 87 (S): CA 59.908 59.908 60.992 -1.085 RESID 87 (S): CB 63.602 63.602 63.306 0.296 RESID 87 (S): H 8.724 8.724 8.177 0.547 RESID 88 (D): N 120.189 120.189 120.009 0.180 RESID 88 (D): HA 4.577 4.577 4.549 0.028 RESID 88 (D): C 177.211 177.211 177.475 -0.264 RESID 88 (D): CA 55.987 55.987 56.032 -0.045 RESID 88 (D): CB 40.640 40.640 40.654 -0.014 RESID 88 (D): H 8.464 8.464 7.786 0.678 RESID 89 (V): N 118.259 118.259 115.619 2.640 RESID 89 (V): HA 3.987 3.987 4.034 -0.047 RESID 89 (V): C 175.071 175.071 175.347 -0.276 RESID 89 (V): CA 64.434 64.434 64.391 0.043 RESID 89 (V): CB 32.963 32.963 32.413 0.549 RESID 89 (V): H 7.783 7.783 7.749 0.034 RESID 90 (L): N 118.198 118.198 118.083 0.115 RESID 90 (L): HA 4.480 4.480 4.547 -0.067 RESID 90 (L): C 173.881 173.881 175.204 -1.323 RESID 90 (L): CA 54.366 54.366 52.969 1.397 RESID 90 (L): CB 44.266 44.266 44.945 -0.679 RESID 90 (L): H 7.537 7.537 7.382 0.155 RESID 91 (K): N 122.032 122.032 120.063 1.969 RESID 91 (K): HA 4.433 4.433 4.160 0.273 RESID 91 (K): C 175.565 175.565 175.244 0.321 RESID 91 (K): CA 55.175 55.175 57.304 -2.129 RESID 91 (K): CB 33.177 33.177 31.956 1.221 RESID 91 (K): H 8.121 8.121 8.353 -0.232 RESID 92 (I): N 123.168 123.168 123.722 -0.554 RESID 92 (I): HA 4.267 4.267 4.307 -0.040 RESID 92 (I): C 176.136 176.136 174.637 1.499 RESID 92 (I): CA 60.198 60.198 59.615 0.583 RESID 92 (I): CB 39.028 39.028 42.701 -3.673 RESID 92 (I): H 8.086 8.086 8.089 -0.003 RESID 93 (T): N 119.647 119.647 120.197 -0.550 RESID 93 (T): HA 4.487 4.487 4.729 -0.242 RESID 93 (T): C 173.748 173.748 175.319 -1.571 RESID 93 (T): CA 61.605 61.605 62.038 -0.433 RESID 93 (T): CB 70.404 70.404 69.845 0.559 RESID 93 (T): H 8.238 8.238 8.380 -0.142 RESID 94 (G): N 111.397 111.397 112.477 -1.080 RESID 94 (G): C 172.757 172.757 173.354 -0.597 RESID 94 (G): CA 44.714 44.714 45.948 -1.234 RESID 94 (G): H 8.133 8.133 8.883 -0.750 RESID 95 (D): N 119.905 119.905 121.286 -1.381 RESID 95 (D): HA 4.743 4.743 5.005 -0.262 RESID 95 (D): C 175.600 175.600 175.834 -0.234 RESID 95 (D): CA 54.183 54.183 53.330 0.853 RESID 95 (D): CB 41.877 41.877 39.634 2.243 RESID 95 (D): H 8.285 8.285 8.175 0.110 RESID 96 (T): N 115.409 115.409 115.746 -0.337 RESID 96 (T): HA 4.136 4.136 4.387 -0.251 RESID 96 (T): C 173.508 173.508 174.705 -1.197 RESID 96 (T): CA 61.369 61.369 61.588 -0.219 RESID 96 (T): CB 69.775 69.775 70.394 -0.619 RESID 96 (T): H 7.936 7.936 7.678 0.258 RESID 97 (E): N 123.162 123.162 118.760 4.402 RESID 97 (E): HA 4.224 4.224 4.016 0.208 RESID 97 (E): C 175.455 175.455 174.996 0.459 RESID 97 (E): CA 56.162 56.162 57.819 -1.657 RESID 97 (E): CB 30.688 30.688 27.797 2.892 RESID 97 (E): H 8.186 8.186 8.177 0.009 RESID 98 (N): N 117.342 117.342 116.582 0.760 RESID 98 (N): HA 4.521 4.521 4.905 -0.384 RESID 98 (N): C 174.251 174.251 174.460 -0.209 RESID 98 (N): CA 53.449 53.449 51.882 1.567 RESID 98 (N): CB 40.229 40.229 40.787 -0.558 RESID 98 (N): H 7.997 7.997 8.239 -0.242 RESID 99 (D): N 120.235 120.235 119.876 0.359 RESID 99 (D): HA 4.593 4.593 4.656 -0.063 RESID 99 (D): C 176.261 176.261 175.712 0.549 RESID 99 (D): CA 55.138 55.138 53.787 1.351 RESID 99 (D): CB 40.395 40.395 41.145 -0.750 RESID 99 (D): H 8.365 8.365 8.675 -0.310 RESID 100 (S): N 116.248 116.248 114.656 1.592 RESID 100 (S): HA 4.990 4.990 4.862 0.128 RESID 100 (S): C 172.411 172.411 173.995 -1.584 RESID 100 (S): CA 59.212 59.212 58.049 1.163 RESID 100 (S): CB 66.127 66.127 64.339 1.788 RESID 100 (S): H 7.862 7.862 7.682 0.180 RESID 101 (C): N 121.559 121.559 120.290 1.269 RESID 101 (C): HA 5.056 5.056 5.167 -0.111 RESID 101 (C): C 172.356 172.356 173.733 -1.377 RESID 101 (C): CA 59.446 59.446 58.296 1.150 RESID 101 (C): CB 45.631 45.631 31.078 14.553 RESID 101 (C): H 9.231 9.231 9.251 -0.020 RESID 102 (A): N 124.390 124.390 124.199 0.191 RESID 102 (A): HA 5.380 5.380 5.529 -0.149 RESID 102 (A): C 175.442 175.442 175.684 -0.242 RESID 102 (A): CA 51.627 51.627 50.369 1.258 RESID 102 (A): CB 21.971 21.971 21.308 0.663 RESID 102 (A): H 8.393 8.393 9.077 -0.684 RESID 103 (A): N 120.824 120.824 123.260 -2.436 RESID 103 (A): HA 5.491 5.491 5.346 0.145 RESID 103 (A): C 176.664 176.664 175.529 1.135 RESID 103 (A): CA 50.383 50.383 50.391 -0.008 RESID 103 (A): CB 23.012 23.012 22.599 0.413 RESID 103 (A): H 8.859 8.859 9.203 -0.344 RESID 104 (I): N 119.488 119.488 121.979 -2.491 RESID 104 (I): HA 4.618 4.618 4.562 0.056 RESID 104 (I): C 175.968 175.968 175.534 0.434 RESID 104 (I): CA 61.121 61.121 60.585 0.536 RESID 104 (I): CB 40.293 40.293 37.510 2.783 RESID 104 (I): H 9.301 9.301 8.775 0.526 RESID 105 (S): N 121.988 121.988 123.050 -1.062 RESID 105 (S): HA 4.793 4.793 5.248 -0.455 RESID 105 (S): C 175.288 175.288 174.179 1.109 RESID 105 (S): CA 56.729 56.729 56.892 -0.163 RESID 105 (S): CB 64.136 64.136 63.977 0.159 RESID 105 (S): H 8.747 8.747 7.979 0.768 RESID 106 (G): N 117.934 117.934 116.624 1.310 RESID 106 (G): C 173.274 173.274 173.208 0.066 RESID 106 (G): CA 47.861 47.861 45.082 2.779 RESID 106 (G): H 9.283 9.283 8.302 0.981 RESID 107 (D): N 122.936 122.936 125.132 -2.196 RESID 107 (D): HA 4.633 4.633 4.714 -0.081 RESID 107 (D): C 174.997 174.997 175.648 -0.651 RESID 107 (D): CA 53.502 53.502 54.331 -0.829 RESID 107 (D): CB 40.928 40.928 40.774 0.154 RESID 107 (D): H 8.420 8.420 8.481 -0.061 RESID 108 (K): N 116.770 116.770 117.796 -1.026 RESID 108 (K): HA 4.724 4.724 4.787 -0.063 RESID 108 (K): C 173.949 173.949 174.800 -0.851 RESID 108 (K): CA 54.743 54.743 53.535 1.208 RESID 108 (K): CB 35.423 35.423 35.624 -0.201 RESID 108 (K): H 7.764 7.764 7.314 0.450 RESID 109 (V): N 120.190 120.190 119.156 1.034 RESID 109 (V): HA 4.731 4.731 4.527 0.204 RESID 109 (V): C 175.297 175.297 176.262 -0.965 RESID 109 (V): CA 62.009 62.009 61.592 0.417 RESID 109 (V): CB 31.996 31.996 32.510 -0.514 RESID 109 (V): H 8.315 8.315 8.553 -0.238 RESID 110 (T): N 121.358 121.358 118.217 3.141 RESID 110 (T): HA 4.765 4.765 4.596 0.169 RESID 110 (T): C 172.026 172.026 172.778 -0.752 RESID 110 (T): CA 59.150 59.150 59.937 -0.787 RESID 110 (T): CB 71.063 71.063 72.045 -0.982 RESID 110 (T): H 9.253 9.253 9.090 0.163 RESID 111 (F): N 116.390 116.390 114.610 1.780 RESID 111 (F): HA 5.603 5.603 5.714 -0.111 RESID 111 (F): C 174.645 174.645 173.716 0.929 RESID 111 (F): CA 55.962 55.962 56.439 -0.477 RESID 111 (F): CB 41.976 41.976 42.851 -0.875 RESID 111 (F): H 7.934 7.934 8.126 -0.192 RESID 112 (E): N 119.577 119.577 120.975 -1.398 RESID 112 (E): HA 4.920 4.920 4.907 0.013 RESID 112 (E): C 175.303 175.303 175.000 0.303 RESID 112 (E): CA 54.687 54.687 54.413 0.274 RESID 112 (E): CB 34.154 34.154 32.711 1.443 RESID 112 (E): H 9.266 9.266 9.531 -0.265 RESID 113 (S): N 114.911 114.911 116.108 -1.197 RESID 113 (S): HA 4.706 4.706 4.612 0.094 RESID 113 (S): C 178.063 178.063 176.411 1.652 RESID 113 (S): CA 59.218 59.218 59.685 -0.467 RESID 113 (S): CB 63.646 63.646 63.384 0.262 RESID 113 (S): H 8.880 8.880 8.836 0.044 RESID 114 (C): N 125.039 125.039 122.646 2.393 RESID 114 (C): HA 4.271 4.271 3.695 0.576 RESID 114 (C): C 174.382 174.382 175.911 -1.529 RESID 114 (C): CA 59.652 59.652 61.194 -1.542 RESID 114 (C): CB 45.624 45.624 25.570 20.054 RESID 114 (C): H 9.143 9.143 8.284 0.859 RESID 115 (N): N 116.644 116.644 115.931 0.713 RESID 115 (N): HA 5.076 5.076 4.634 0.442 RESID 115 (N): C 175.268 175.268 175.457 -0.189 RESID 115 (N): CA 53.105 53.105 53.334 -0.229 RESID 115 (N): CB 38.085 38.085 38.426 -0.341 RESID 115 (N): H 8.251 8.251 8.596 -0.345 RESID 116 (S): N 117.296 117.296 116.423 0.873 RESID 116 (S): HA 4.509 4.509 4.521 -0.012 RESID 116 (S): C 170.342 170.342 173.574 -3.232 RESID 116 (S): CA 59.592 59.592 58.297 1.296 RESID 116 (S): CB 63.948 63.948 64.944 -0.996 RESID 116 (S): H 7.988 7.988 8.134 -0.146 RESID 117 (D): N 119.393 119.393 124.257 -4.864 RESID 117 (D): HA 4.833 4.833 5.279 -0.446 RESID 117 (D): C 174.981 174.981 175.815 -0.834 RESID 117 (D): CA 53.331 53.331 53.747 -0.416 RESID 117 (D): CB 41.632 41.632 40.905 0.727 RESID 117 (D): H 8.027 8.027 8.689 -0.662 RESID 118 (N): N 121.127 121.127 123.652 -2.525 RESID 118 (N): HA 4.940 4.940 5.048 -0.108 RESID 118 (N): C 176.169 176.169 174.764 1.405 RESID 118 (N): CA 52.074 52.074 52.040 0.034 RESID 118 (N): CB 41.232 41.232 42.289 -1.057 RESID 118 (N): H 8.634 8.634 9.190 -0.556 RESID 119 (R): N 118.108 118.108 119.007 -0.899 RESID 119 (R): HA 4.491 4.491 5.627 -1.136 RESID 119 (R): C 174.125 174.125 176.483 -2.358 RESID 119 (R): CA 56.668 56.668 55.917 0.751 RESID 119 (R): CB 32.343 32.343 32.085 0.258 RESID 119 (R): H 6.943 6.943 8.728 -1.785 RESID 120 (W): N 113.700 113.700 115.572 -1.872 RESID 120 (W): HA 5.725 5.725 5.396 0.329 RESID 120 (W): C 173.109 173.109 173.814 -0.705 RESID 120 (W): CA 57.648 57.648 56.703 0.945 RESID 120 (W): CB 33.071 33.071 32.199 0.872 RESID 120 (W): H 8.511 8.511 8.135 0.376 RESID 121 (I): N 117.255 117.255 119.938 -2.683 RESID 121 (I): HA 5.338 5.338 4.927 0.411 RESID 121 (I): C 176.617 176.617 175.226 1.391 RESID 121 (I): CA 59.430 59.430 59.537 -0.107 RESID 121 (I): CB 41.408 41.408 40.729 0.679 RESID 121 (I): H 7.551 7.551 8.882 -1.331 RESID 122 (C): N 122.116 122.116 126.777 -4.661 RESID 122 (C): HA 6.004 6.004 5.179 0.825 RESID 122 (C): C 174.897 174.897 173.868 1.029 RESID 122 (C): CA 51.576 51.576 57.871 -6.295 RESID 122 (C): CB 39.418 39.418 27.985 11.432 RESID 122 (C): H 9.449 9.449 9.206 0.243 RESID 123 (Q): N 118.635 118.635 122.058 -3.423 RESID 123 (Q): HA 6.227 6.227 6.025 0.202 RESID 123 (Q): C 174.014 174.014 174.618 -0.604 RESID 123 (Q): CA 53.829 53.829 53.804 0.025 RESID 123 (Q): CB 34.972 34.972 32.920 2.052 RESID 123 (Q): H 10.073 10.073 9.742 0.331 RESID 124 (K): N 121.677 121.677 122.325 -0.648 RESID 124 (K): HA 4.839 4.839 4.662 0.177 RESID 124 (K): C 174.809 174.809 175.351 -0.542 RESID 124 (K): CA 55.403 55.403 54.547 0.856 RESID 124 (K): CB 37.577 37.577 34.980 2.597 RESID 124 (K): H 9.115 9.115 9.133 -0.018 RESID 125 (E): N 122.487 122.487 127.761 -5.274 RESID 125 (E): HA 4.575 4.575 4.177 0.398 RESID 125 (E): C 176.057 176.057 175.700 0.357 RESID 125 (E): CA 56.021 56.021 57.415 -1.394 RESID 125 (E): CB 31.152 31.152 29.403 1.749 RESID 125 (E): H 8.695 8.695 8.941 -0.246 RESID 126 (L): N 123.898 123.898 128.068 -4.170 RESID 126 (L): HA 4.139 4.139 4.247 -0.108 RESID 126 (L): C 176.479 176.479 176.292 0.187 RESID 126 (L): CA 55.583 55.583 55.214 0.369 RESID 126 (L): CB 42.625 42.625 42.805 -0.180 RESID 126 (L): H 8.332 8.332 8.281 0.051 RESID 127 (Y): N 118.052 118.052 113.351 4.701 RESID 127 (Y): HA 4.529 4.529 4.551 -0.022 RESID 127 (Y): C 175.072 175.072 172.970 2.102 RESID 127 (Y): CA 57.486 57.486 57.322 0.164 RESID 127 (Y): CB 38.869 38.869 42.204 -3.335 RESID 127 (Y): H 8.028 8.028 7.838 0.190 RESID 128 (H): N 120.723 120.723 114.744 5.979 RESID 128 (H): HA 4.584 4.584 4.879 -0.295 RESID 128 (H): C 174.487 174.487 173.845 0.642 RESID 128 (H): CA 55.688 55.688 54.877 0.811 RESID 128 (H): CB 30.515 30.515 32.234 -1.719 RESID 128 (H): H 8.014 8.014 8.374 -0.360 RESID 129 (E): N 122.855 122.855 120.387 2.468 RESID 129 (E): HA 4.284 4.284 4.769 -0.485 RESID 129 (E): C 176.492 176.492 175.436 1.056 RESID 129 (E): CA 56.817 56.817 54.349 2.468 RESID 129 (E): CB 30.472 30.472 32.915 -2.443 RESID 129 (E): H 8.424 8.424 8.924 -0.500 RESID 130 (T): N 116.228 116.228 115.831 0.397 RESID 130 (T): HA 4.339 4.339 4.515 -0.176 RESID 130 (T): C 174.589 174.589 172.892 1.697 RESID 130 (T): CA 62.205 62.205 62.075 0.130 RESID 130 (T): CB 69.939 69.939 69.955 -0.016 RESID 130 (T): H 8.311 8.311 8.510 -0.199 RESID 131 (L): N 124.856 124.856 127.389 -2.533 RESID 131 (L): HA 4.410 4.410 4.562 -0.152 RESID 131 (L): C 177.438 177.438 174.722 2.716 RESID 131 (L): CA 55.362 55.362 55.428 -0.066 RESID 131 (L): CB 42.356 42.356 45.052 -2.696 RESID 131 (L): H 8.294 8.294 8.591 -0.297 RESID 132 (S): N 116.127 116.127 117.029 -0.902 RESID 132 (S): HA 4.397 4.397 4.314 0.083 RESID 132 (S): C 174.250 174.250 172.439 1.811 RESID 132 (S): CA 58.571 58.571 58.637 -0.066 RESID 132 (S): CB 63.862 63.862 63.538 0.324 RESID 132 (S): H 8.255 8.255 8.583 -0.328 RESID 133 (N): N 120.181 120.181 121.260 -1.079 RESID 133 (N): HA 4.692 4.692 4.883 -0.191 RESID 133 (N): C 174.658 174.658 174.443 0.215 RESID 133 (N): CA 53.339 53.339 52.621 0.718 RESID 133 (N): CB 38.838 38.838 40.212 -1.374 RESID 133 (N): H 8.293 8.293 8.392 -0.099 RESID 134 (Y): N 120.605 120.605 117.283 3.322 RESID 134 (Y): HA 4.573 4.573 4.323 0.250 RESID 134 (Y): C 175.726 175.726 175.352 0.374 RESID 134 (Y): CA 58.149 58.149 59.136 -0.987 RESID 134 (Y): CB 38.845 38.845 37.637 1.208 RESID 134 (Y): H 8.067 8.067 8.496 -0.429 RESID 135 (V): N 122.466 122.466 120.768 1.698 RESID 135 (V): HA 4.047 4.047 4.177 -0.130 RESID 135 (V): C 176.130 176.130 176.462 -0.332 RESID 135 (V): CA 62.546 62.546 61.829 0.717 RESID 135 (V): CB 32.778 32.778 33.367 -0.589 RESID 135 (V): H 7.952 7.952 8.800 -0.848 RESID 136 (G): N 111.336 111.336 107.392 3.944 RESID 136 (G): C 173.652 173.652 173.414 0.238 RESID 136 (G): CA 45.218 45.218 45.219 -0.001 RESID 136 (G): H 7.915 7.915 7.596 0.319 RESID 137 (Y): N 119.801 119.801 123.446 -3.645 RESID 137 (Y): HA 4.564 4.564 4.878 -0.314 RESID 137 (Y): C 176.375 176.375 175.023 1.352 RESID 137 (Y): CA 58.168 58.168 57.175 0.993 RESID 137 (Y): CB 38.925 38.925 39.538 -0.613 RESID 137 (Y): H 7.994 7.994 8.187 -0.193 RESID 138 (G): N 110.979 110.979 105.365 5.614 RESID 138 (G): C 173.159 173.159 173.332 -0.173 RESID 138 (G): CA 45.375 45.375 44.857 0.518 RESID 138 (G): H 8.345 8.345 7.875 0.470 N HA C CA CB H RESID 3 (K): -0.786 -0.130 1.986 -0.509 -1.002 0.372 RESID 4 (L): 2.713 -0.257 0.192 1.408 -2.874 -0.089 RESID 5 (E): 1.444 -0.050 0.198 -0.388 1.700 -0.262 RESID 6 (C): 0.606 -0.033 -0.337 -2.392 9.910 0.387 RESID 7 (P): ----- -0.044 -1.811 -0.453 -0.986 ----- RESID 8 (Q): 1.179 0.056 0.591 -0.320 0.270 -0.304 RESID 9 (D): -1.257 -0.236 0.515 2.032 -1.387 0.656 RESID 10 (W): 3.845 -0.022 -0.240 1.997 -2.011 0.710 RESID 11 (L): -0.413 -0.022 0.084 1.007 3.231 0.385 RESID 12 (S): -4.532 0.853 0.487 -1.134 1.846 -0.177 RESID 13 (H): -4.315 -0.103 -0.409 1.470 0.960 -0.615 RESID 14 (R): 0.941 -0.215 0.229 -0.051 -0.710 0.301 RESID 15 (D): ----- 0.049 -0.428 1.657 -1.286 ----- RESID 16 (K): -0.474 -0.001 1.618 0.973 1.218 0.415 RESID 17 (C): -1.020 0.799 1.806 -4.924 14.002 0.174 RESID 18 (F): -4.263 0.477 -0.477 1.190 0.735 0.689 RESID 19 (H): 2.856 -0.227 -0.123 0.228 -1.761 -0.659 RESID 20 (V): -0.703 0.349 0.110 -1.072 0.981 -0.404 RESID 21 (S): -0.416 -0.388 -0.661 1.311 0.136 0.523 RESID 22 (Q): -6.293 -0.064 0.992 0.065 1.471 0.334 RESID 23 (V): 0.043 -0.123 -2.603 0.569 0.541 -0.306 RESID 24 (S): -4.201 -0.363 -0.207 -2.414 0.261 -0.377 RESID 25 (N): 3.349 -0.198 1.189 0.719 -1.255 0.456 RESID 26 (T): 2.231 0.107 -1.678 1.116 0.012 1.544 RESID 27 (W): -0.253 -0.712 0.094 0.836 1.381 -0.547 RESID 28 (E): -2.276 0.053 0.036 0.160 0.301 0.495 RESID 29 (E): -1.229 -0.013 0.551 -0.468 -0.901 -0.658 RESID 30 (G): 4.769 ----- -1.662 -0.084 ----- 0.033 RESID 31 (L): -0.318 -0.373 1.482 1.607 -0.218 0.412 RESID 32 (V): -0.407 0.131 0.854 -0.676 0.596 0.110 RESID 33 (D): 2.675 -0.016 1.048 0.075 2.668 0.030 RESID 34 (C): -2.155 0.063 0.417 -5.010 8.195 0.642 RESID 35 (D): 2.138 0.083 1.237 0.511 1.765 0.395 RESID 36 (G): -1.576 ----- -0.144 0.008 ----- 0.366 RESID 37 (K): -0.172 0.024 0.559 1.287 1.371 -0.003 RESID 38 (G): 2.483 ----- 0.877 1.299 ----- 0.263 RESID 39 (A): 2.358 -0.187 -0.686 -0.451 2.237 0.512 RESID 40 (T): -1.537 0.342 2.182 0.665 0.721 -0.400 RESID 41 (L): -0.489 0.489 0.529 1.125 1.787 -0.858 RESID 42 (M): -11.264 -0.250 -0.409 1.705 2.096 -1.002 RESID 43 (L): 0.109 0.651 -0.096 1.057 1.260 -0.611 RESID 44 (I): -4.757 0.082 0.040 -0.152 -0.942 -2.172 RESID 45 (Q): 1.852 -0.082 0.830 0.109 -0.016 1.011 RESID 46 (D): 0.114 -0.182 -1.029 0.674 -0.850 -0.331 RESID 47 (Q): -1.222 -0.111 0.092 0.135 -0.212 0.182 RESID 48 (E): 2.872 -0.046 -0.040 0.301 -0.917 -0.245 RESID 49 (E): 1.158 -0.592 -1.543 0.878 1.119 0.474 RESID 50 (L): -0.736 -0.048 -1.400 0.657 0.296 -0.321 RESID 51 (R): -1.909 -0.205 -0.155 0.529 0.948 -0.546 RESID 52 (F): -1.630 -0.607 1.323 1.078 -0.930 0.401 RESID 53 (L): 0.285 -0.504 -0.112 -0.155 0.481 0.057 RESID 54 (L): -1.074 0.016 0.455 -0.107 0.067 -0.228 RESID 55 (D): -2.207 0.127 0.204 -0.844 0.396 0.211 RESID 56 (S): -0.094 -0.053 -2.143 0.390 -0.303 -0.102 RESID 57 (I): -0.695 0.278 -1.420 -0.871 1.133 -0.951 RESID 58 (K): 6.918 0.494 -0.849 -1.653 2.193 0.555 RESID 59 (E): 1.148 0.322 -2.468 -3.018 -1.100 -0.520 RESID 60 (K): 8.116 0.175 -0.914 -1.464 2.040 -0.418 RESID 61 (Y): -4.181 0.160 0.542 -0.892 1.065 0.329 RESID 62 (N): 2.569 -0.019 0.521 1.156 -1.018 -0.357 RESID 63 (S): 0.636 0.149 0.333 -0.013 -1.249 0.137 RESID 64 (F): -2.837 -0.482 0.146 -0.392 1.483 -0.006 RESID 65 (W): -0.256 0.751 -0.935 -0.271 2.660 1.161 RESID 66 (I): -7.039 0.170 -0.300 1.504 1.485 -0.266 RESID 67 (G): 1.828 ----- -0.891 3.865 ----- 1.093 RESID 68 (L): 4.421 0.466 -2.373 0.631 4.328 0.278 RESID 69 (R): 1.909 0.491 -0.956 1.689 1.881 -0.462 RESID 70 (Y): 0.697 -0.183 0.153 1.871 -0.080 0.106 RESID 71 (T): -1.016 0.213 -0.092 -0.388 1.775 -0.084 RESID 72 (L): -1.280 -0.419 0.844 1.141 -1.499 0.130 RESID 73 (P): ----- -0.282 0.776 1.118 1.058 ----- RESID 74 (D): 0.916 -0.317 -0.138 1.520 -1.889 0.653 RESID 75 (M): -1.321 -0.265 0.315 -0.489 -1.428 0.629 RESID 76 (N): -3.842 -0.024 0.353 -1.011 1.105 -0.597 RESID 77 (W): 0.627 -0.400 -0.472 0.486 0.974 -0.080 RESID 78 (K): 1.398 0.297 1.457 0.397 0.660 0.168 RESID 79 (W): 5.647 -0.044 2.099 -0.048 0.777 0.667 RESID 80 (I): -1.997 0.174 -0.558 0.448 -0.249 -0.438 RESID 81 (N): -1.778 0.247 0.182 -0.295 -0.253 -0.670 RESID 82 (G): 1.358 ----- -0.193 0.373 ----- 0.295 RESID 83 (S): 0.456 -0.355 -0.420 1.296 -0.811 -0.076 RESID 84 (T): 1.176 -0.103 1.139 0.761 -1.490 0.376 RESID 85 (L): -2.728 -0.339 0.156 0.406 0.559 0.138 RESID 86 (N): 1.400 0.095 -0.181 -0.037 0.633 0.069 RESID 87 (S): -1.015 0.490 -0.562 -1.085 0.296 0.547 RESID 88 (D): 0.180 0.028 -0.264 -0.045 -0.014 0.678 RESID 89 (V): 2.640 -0.047 -0.276 0.043 0.549 0.034 RESID 90 (L): 0.115 -0.067 -1.323 1.397 -0.679 0.155 RESID 91 (K): 1.969 0.273 0.321 -2.129 1.221 -0.232 RESID 92 (I): -0.554 -0.040 1.499 0.583 -3.673 -0.003 RESID 93 (T): -0.550 -0.242 -1.571 -0.433 0.559 -0.142 RESID 94 (G): -1.080 ----- -0.597 -1.234 ----- -0.750 RESID 95 (D): -1.381 -0.262 -0.234 0.853 2.243 0.110 RESID 96 (T): -0.337 -0.251 -1.197 -0.219 -0.619 0.258 RESID 97 (E): 4.402 0.208 0.459 -1.657 2.892 0.009 RESID 98 (N): 0.760 -0.384 -0.209 1.567 -0.558 -0.242 RESID 99 (D): 0.359 -0.063 0.549 1.351 -0.750 -0.310 RESID 100 (S): 1.592 0.128 -1.584 1.163 1.788 0.180 RESID 101 (C): 1.269 -0.111 -1.377 1.150 14.553 -0.020 RESID 102 (A): 0.191 -0.149 -0.242 1.258 0.663 -0.684 RESID 103 (A): -2.436 0.145 1.135 -0.008 0.413 -0.344 RESID 104 (I): -2.491 0.056 0.434 0.536 2.783 0.526 RESID 105 (S): -1.062 -0.455 1.109 -0.163 0.159 0.768 RESID 106 (G): 1.310 ----- 0.066 2.779 ----- 0.981 RESID 107 (D): -2.196 -0.081 -0.651 -0.829 0.154 -0.061 RESID 108 (K): -1.026 -0.063 -0.851 1.208 -0.201 0.450 RESID 109 (V): 1.034 0.204 -0.965 0.417 -0.514 -0.238 RESID 110 (T): 3.141 0.169 -0.752 -0.787 -0.982 0.163 RESID 111 (F): 1.780 -0.111 0.929 -0.477 -0.875 -0.192 RESID 112 (E): -1.398 0.013 0.303 0.274 1.443 -0.265 RESID 113 (S): -1.197 0.094 1.652 -0.467 0.262 0.044 RESID 114 (C): 2.393 0.576 -1.529 -1.542 20.054 0.859 RESID 115 (N): 0.713 0.442 -0.189 -0.229 -0.341 -0.345 RESID 116 (S): 0.873 -0.012 -3.232 1.296 -0.996 -0.146 RESID 117 (D): -4.864 -0.446 -0.834 -0.416 0.727 -0.662 RESID 118 (N): -2.525 -0.108 1.405 0.034 -1.057 -0.556 RESID 119 (R): -0.899 -1.136 -2.358 0.751 0.258 -1.785 RESID 120 (W): -1.872 0.329 -0.705 0.945 0.872 0.376 RESID 121 (I): -2.683 0.411 1.391 -0.107 0.679 -1.331 RESID 122 (C): -4.661 0.825 1.029 -6.295 11.432 0.243 RESID 123 (Q): -3.423 0.202 -0.604 0.025 2.052 0.331 RESID 124 (K): -0.648 0.177 -0.542 0.856 2.597 -0.018 RESID 125 (E): -5.274 0.398 0.357 -1.394 1.749 -0.246 RESID 126 (L): -4.170 -0.108 0.187 0.369 -0.180 0.051 RESID 127 (Y): 4.701 -0.022 2.102 0.164 -3.335 0.190 RESID 128 (H): 5.979 -0.295 0.642 0.811 -1.719 -0.360 RESID 129 (E): 2.468 -0.485 1.056 2.468 -2.443 -0.500 RESID 130 (T): 0.397 -0.176 1.697 0.130 -0.016 -0.199 RESID 131 (L): -2.533 -0.152 2.716 -0.066 -2.696 -0.297 RESID 132 (S): -0.902 0.083 1.811 -0.066 0.324 -0.328 RESID 133 (N): -1.079 -0.191 0.215 0.718 -1.374 -0.099 RESID 134 (Y): 3.322 0.250 0.374 -0.987 1.208 -0.429 RESID 135 (V): 1.698 -0.130 -0.332 0.717 -0.589 -0.848 RESID 136 (G): 3.944 ----- 0.238 -0.001 ----- 0.319 RESID 137 (Y): -3.645 -0.314 1.352 0.993 -0.613 -0.193 RESID 138 (G): 5.614 ----- -0.173 0.518 ----- 0.470 DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 133 Average Difference: 0.111 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 146 Average Difference: 0.003 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 137 Average Difference: -0.027 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 137 Average Difference: -0.165 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 3.255 ppm Count: 128 Average Difference: -0.864 +/- 3.150 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 133 Average Difference: 0.007 +/- 0.541 ppm