For BMRB entry 18842: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 116.604 -3.187 RESID 2 (S): HA 4.355 4.355 4.550 -0.195 RESID 2 (S): CA 58.647 58.647 57.852 0.795 RESID 2 (S): CB 63.504 63.504 63.857 -0.353 RESID 2 (S): H 8.096 8.096 8.338 -0.242 RESID 3 (H): HA 4.677 4.677 4.791 -0.114 RESID 3 (H): C 173.601 173.601 173.523 0.078 RESID 3 (H): CA 56.229 56.229 53.357 2.872 RESID 3 (H): CB 31.323 31.323 27.455 3.868 RESID 4 (S): N 113.555 113.555 114.662 -1.107 RESID 4 (S): HA 5.483 5.483 5.058 0.425 RESID 4 (S): C 173.624 173.624 173.154 0.470 RESID 4 (S): CA 56.904 56.904 58.196 -1.292 RESID 4 (S): CB 65.900 65.900 65.543 0.357 RESID 4 (S): H 7.865 7.865 7.913 -0.048 RESID 5 (G): N 107.050 107.050 107.854 -0.804 RESID 5 (G): C 170.915 170.915 172.133 -1.218 RESID 5 (G): CA 45.417 45.417 45.032 0.385 RESID 5 (G): H 8.370 8.370 8.886 -0.516 RESID 6 (A): N 125.347 125.347 123.943 1.404 RESID 6 (A): HA 4.953 4.953 4.593 0.360 RESID 6 (A): C 176.816 176.816 176.106 0.710 RESID 6 (A): CA 52.605 52.605 52.266 0.339 RESID 6 (A): CB 19.373 19.373 19.101 0.272 RESID 6 (A): H 8.671 8.671 8.488 0.183 RESID 7 (A): N 120.077 120.077 126.278 -6.201 RESID 7 (A): HA 4.662 4.662 4.073 0.589 RESID 7 (A): C 176.697 176.697 175.861 0.836 RESID 7 (A): CA 51.668 51.668 49.511 2.157 RESID 7 (A): CB 24.048 24.048 21.328 2.720 RESID 7 (A): H 8.391 8.391 7.941 0.450 RESID 8 (I): N 125.517 125.517 120.137 5.380 RESID 8 (I): HA 4.987 4.987 4.943 0.044 RESID 8 (I): C 175.327 175.327 175.014 0.313 RESID 8 (I): CA 59.844 59.844 61.415 -1.571 RESID 8 (I): CB 39.589 39.589 40.555 -0.966 RESID 8 (I): H 9.383 9.383 8.048 1.335 RESID 9 (F): N 128.853 128.853 125.926 2.927 RESID 9 (F): HA 4.317 4.317 4.633 -0.316 RESID 9 (F): C 173.920 173.920 174.595 -0.675 RESID 9 (F): CA 56.118 56.118 56.508 -0.390 RESID 9 (F): CB 39.825 39.825 41.570 -1.745 RESID 9 (F): H 8.467 8.467 9.254 -0.787 RESID 10 (E): N 126.396 126.396 126.258 0.138 RESID 10 (E): HA 3.202 3.202 3.655 -0.453 RESID 10 (E): C 175.226 175.226 175.450 -0.224 RESID 10 (E): CA 56.680 56.680 57.209 -0.529 RESID 10 (E): CB 26.695 26.695 28.184 -1.489 RESID 10 (E): H 8.769 8.769 8.713 0.056 RESID 11 (K): N 105.585 105.585 113.089 -7.504 RESID 11 (K): HA 3.402 3.402 4.018 -0.616 RESID 11 (K): C 175.596 175.596 175.016 0.580 RESID 11 (K): CA 58.448 58.448 57.409 1.039 RESID 11 (K): CB 30.134 30.134 31.486 -1.353 RESID 11 (K): H 7.931 7.931 8.228 -0.297 RESID 12 (V): N 123.819 123.819 121.272 2.547 RESID 12 (V): HA 4.417 4.417 4.363 0.054 RESID 12 (V): C 175.188 175.188 174.674 0.514 RESID 12 (V): CA 61.685 61.685 60.566 1.119 RESID 12 (V): CB 34.179 34.179 34.274 -0.095 RESID 12 (V): H 7.954 7.954 7.356 0.598 RESID 13 (S): N 121.981 121.981 122.720 -0.739 RESID 13 (S): HA 4.624 4.624 4.844 -0.220 RESID 13 (S): C 175.408 175.408 174.329 1.079 RESID 13 (S): CA 59.766 59.766 58.471 1.295 RESID 13 (S): CB 63.591 63.591 63.480 0.111 RESID 13 (S): H 8.895 8.895 8.759 0.136 RESID 14 (G): N 113.215 113.215 112.522 0.693 RESID 14 (G): C 172.790 172.790 172.289 0.501 RESID 14 (G): CA 46.537 46.537 44.122 2.415 RESID 14 (G): H 8.287 8.287 9.414 -1.127 RESID 15 (I): N 123.244 123.244 119.627 3.617 RESID 15 (I): HA 4.820 4.820 4.342 0.478 RESID 15 (I): C 175.417 175.417 174.131 1.286 RESID 15 (I): CA 59.303 59.303 59.485 -0.182 RESID 15 (I): CB 41.796 41.796 40.089 1.707 RESID 15 (I): H 8.330 8.330 7.377 0.953 RESID 16 (I): N 127.640 127.640 128.684 -1.044 RESID 16 (I): HA 4.967 4.967 4.285 0.682 RESID 16 (I): C 173.248 173.248 173.839 -0.591 RESID 16 (I): CA 59.812 59.812 60.119 -0.307 RESID 16 (I): CB 41.723 41.723 39.373 2.350 RESID 16 (I): H 9.438 9.438 9.207 0.231 RESID 17 (A): N 127.760 127.760 131.035 -3.275 RESID 17 (A): HA 5.105 5.105 4.865 0.240 RESID 17 (A): C 177.510 177.510 175.538 1.972 RESID 17 (A): CA 51.445 51.445 50.108 1.337 RESID 17 (A): CB 22.161 22.161 22.503 -0.342 RESID 17 (A): H 8.968 8.968 8.762 0.206 RESID 18 (I): N 122.269 122.269 123.718 -1.449 RESID 18 (I): HA 4.591 4.591 4.353 0.238 RESID 18 (I): C 174.334 174.334 175.617 -1.283 RESID 18 (I): CA 60.656 60.656 60.414 0.242 RESID 18 (I): CB 39.064 39.064 38.049 1.015 RESID 18 (I): H 8.665 8.665 7.948 0.717 RESID 19 (N): N 127.568 127.568 127.103 0.465 RESID 19 (N): HA 5.080 5.080 4.695 0.385 RESID 19 (N): C 174.784 174.784 175.209 -0.425 RESID 19 (N): CA 51.638 51.638 52.682 -1.044 RESID 19 (N): CB 39.591 39.591 38.236 1.355 RESID 19 (N): H 9.378 9.378 8.806 0.572 RESID 20 (E): N 121.587 121.587 123.473 -1.886 RESID 20 (E): HA 4.703 4.703 4.458 0.245 RESID 20 (E): C 176.152 176.152 175.456 0.696 RESID 20 (E): CA 55.891 55.891 57.492 -1.601 RESID 20 (E): CB 30.867 30.867 30.299 0.568 RESID 20 (E): H 9.046 9.046 8.128 0.918 RESID 21 (D): N 121.077 121.077 117.866 3.211 RESID 21 (D): HA 4.619 4.619 4.716 -0.097 RESID 21 (D): C 175.688 175.688 176.022 -0.334 RESID 21 (D): CA 55.512 55.512 54.357 1.155 RESID 21 (D): CB 40.476 40.476 41.342 -0.866 RESID 21 (D): H 8.724 8.724 8.216 0.508 RESID 22 (V): N 113.035 113.035 115.149 -2.114 RESID 22 (V): HA 4.318 4.318 4.379 -0.061 RESID 22 (V): C 173.445 173.445 175.896 -2.451 RESID 22 (V): CA 59.049 59.049 60.242 -1.192 RESID 22 (V): CB 34.022 34.022 33.828 0.194 RESID 22 (V): H 6.844 6.844 7.279 -0.435 RESID 23 (S): N 114.945 114.945 115.759 -0.814 RESID 23 (S): HA 4.735 4.735 4.493 0.242 RESID 23 (S): CA 53.765 53.765 61.254 -7.489 RESID 23 (S): CB 64.743 64.743 62.529 2.214 RESID 23 (S): H 8.046 8.046 8.609 -0.563 RESID 24 (P): HA 4.768 4.768 4.579 0.189 RESID 24 (P): C 174.807 174.807 176.095 -1.288 RESID 24 (P): CA 62.760 62.760 62.027 0.733 RESID 24 (P): CB 34.741 34.741 31.917 2.824 RESID 25 (A): N 120.415 120.415 129.020 -8.605 RESID 25 (A): HA 4.515 4.515 4.344 0.171 RESID 25 (A): C 175.790 175.790 176.963 -1.173 RESID 25 (A): CA 52.533 52.533 52.954 -0.421 RESID 25 (A): CB 20.582 20.582 19.418 1.164 RESID 25 (A): H 7.979 7.979 8.537 -0.558 RESID 26 (E): N 115.395 115.395 122.916 -7.521 RESID 26 (E): HA 5.039 5.039 4.955 0.084 RESID 26 (E): C 174.619 174.619 175.360 -0.741 RESID 26 (E): CA 54.029 54.029 54.457 -0.428 RESID 26 (E): CB 34.616 34.616 33.418 1.198 RESID 26 (E): H 7.851 7.851 8.418 -0.567 RESID 27 (L): N 124.661 124.661 122.566 2.095 RESID 27 (L): HA 5.026 5.026 4.809 0.217 RESID 27 (L): C 174.740 174.740 174.725 0.015 RESID 27 (L): CA 53.781 53.781 54.286 -0.505 RESID 27 (L): CB 45.609 45.609 45.260 0.349 RESID 27 (L): H 8.898 8.898 9.327 -0.429 RESID 28 (T): N 121.731 121.731 123.527 -1.796 RESID 28 (T): HA 5.207 5.207 5.021 0.185 RESID 28 (T): C 172.661 172.661 173.364 -0.703 RESID 28 (T): CA 61.178 61.178 62.053 -0.875 RESID 28 (T): CB 71.422 71.422 69.791 1.631 RESID 28 (T): H 9.283 9.283 9.154 0.129 RESID 29 (W): N 128.950 128.950 131.082 -2.132 RESID 29 (W): HA 5.431 5.431 5.134 0.297 RESID 29 (W): C 173.939 173.939 174.522 -0.583 RESID 29 (W): CA 55.782 55.782 55.987 -0.205 RESID 29 (W): CB 32.177 32.177 30.640 1.537 RESID 29 (W): H 9.399 9.399 9.305 0.094 RESID 30 (R): N 126.402 126.402 130.054 -3.652 RESID 30 (R): HA 4.829 4.829 4.406 0.423 RESID 30 (R): C 174.751 174.751 175.859 -1.108 RESID 30 (R): CA 53.389 53.389 54.218 -0.829 RESID 30 (R): CB 33.818 33.818 32.113 1.705 RESID 30 (R): H 7.613 7.613 9.114 -1.502 RESID 31 (S): N 118.353 118.353 121.910 -3.557 RESID 31 (S): HA 4.138 4.138 3.732 0.406 RESID 31 (S): C 176.426 176.426 175.308 1.118 RESID 31 (S): CA 58.013 58.013 59.081 -1.068 RESID 31 (S): CB 64.081 64.081 63.364 0.717 RESID 31 (S): H 8.086 8.086 8.412 -0.326 RESID 32 (T): N 119.213 119.213 114.612 4.601 RESID 32 (T): HA 3.856 3.856 4.182 -0.326 RESID 32 (T): C 175.664 175.664 175.537 0.127 RESID 32 (T): CA 66.142 66.142 64.754 1.388 RESID 32 (T): CB 68.446 68.446 68.726 -0.280 RESID 32 (T): H 8.556 8.556 8.369 0.187 RESID 33 (D): N 117.260 117.260 120.227 -2.967 RESID 33 (D): HA 4.627 4.627 4.655 -0.028 RESID 33 (D): C 177.098 177.098 176.987 0.111 RESID 33 (D): CA 54.367 54.367 54.458 -0.091 RESID 33 (D): H 8.236 8.236 8.201 0.035 RESID 34 (G): N 109.136 109.136 106.261 2.875 RESID 34 (G): C 173.778 173.778 174.685 -0.907 RESID 34 (G): CA 45.399 45.399 45.108 0.291 RESID 34 (G): H 7.935 7.935 7.942 -0.007 RESID 35 (D): N 117.913 117.913 120.321 -2.408 RESID 35 (D): HA 4.530 4.530 4.778 -0.248 RESID 35 (D): C 175.403 175.403 175.549 -0.146 RESID 35 (D): CA 54.811 54.811 54.688 0.123 RESID 35 (D): CB 41.042 41.042 41.972 -0.930 RESID 35 (D): H 8.271 8.271 8.304 -0.033 RESID 36 (K): N 120.335 120.335 119.846 0.489 RESID 36 (K): HA 4.907 4.907 4.768 0.139 RESID 36 (K): C 174.651 174.651 174.173 0.478 RESID 36 (K): CA 55.407 55.407 55.185 0.222 RESID 36 (K): CB 35.834 35.834 35.791 0.043 RESID 36 (K): H 7.769 7.769 7.882 -0.113 RESID 37 (V): N 121.484 121.484 122.170 -0.686 RESID 37 (V): HA 5.315 5.315 5.177 0.138 RESID 37 (V): C 175.069 175.069 175.042 0.027 RESID 37 (V): CA 60.098 60.098 59.649 0.449 RESID 37 (V): CB 36.058 36.058 35.367 0.691 RESID 37 (V): H 8.582 8.582 8.661 -0.079 RESID 38 (H): N 125.660 125.660 124.100 1.560 RESID 38 (H): HA 5.084 5.084 4.997 0.087 RESID 38 (H): C 173.268 173.268 173.355 -0.087 RESID 38 (H): CA 56.068 56.068 55.989 0.079 RESID 38 (H): CB 34.088 34.088 34.122 -0.034 RESID 38 (H): H 9.621 9.621 8.929 0.692 RESID 39 (T): N 124.752 124.752 119.879 4.873 RESID 39 (T): HA 5.139 5.139 4.809 0.330 RESID 39 (T): C 173.208 173.208 173.139 0.069 RESID 39 (T): CA 61.518 61.518 61.337 0.181 RESID 39 (T): CB 70.665 70.665 70.944 -0.279 RESID 39 (T): H 8.527 8.527 7.874 0.653 RESID 40 (V): N 126.002 126.002 125.469 0.533 RESID 40 (V): HA 3.924 3.924 4.175 -0.251 RESID 40 (V): C 174.731 174.731 173.868 0.863 RESID 40 (V): CA 60.350 60.350 61.000 -0.650 RESID 40 (V): CB 34.365 34.365 36.207 -1.842 RESID 40 (V): H 9.388 9.388 9.069 0.319 RESID 41 (V): N 129.872 129.872 127.849 2.023 RESID 41 (V): HA 3.984 3.984 4.234 -0.250 RESID 41 (V): C 179.410 179.410 176.520 2.890 RESID 41 (V): CA 63.616 63.616 61.893 1.723 RESID 41 (V): CB 30.988 30.988 32.312 -1.325 RESID 41 (V): H 9.054 9.054 8.538 0.516 RESID 42 (L): N 130.076 130.076 128.768 1.308 RESID 42 (L): HA 3.954 3.954 4.256 -0.302 RESID 42 (L): C 176.121 176.121 178.064 -1.943 RESID 42 (L): CA 58.622 58.622 56.086 2.536 RESID 42 (L): CB 40.823 40.823 40.652 0.171 RESID 42 (L): H 9.193 9.193 8.304 0.889 RESID 43 (S): N 109.703 109.703 111.964 -2.261 RESID 43 (S): HA 3.944 3.944 2.941 1.003 RESID 43 (S): C 175.455 175.455 175.387 0.068 RESID 43 (S): CA 59.442 59.442 60.541 -1.099 RESID 43 (S): CB 61.299 61.299 62.936 -1.637 RESID 43 (S): H 6.961 6.961 8.337 -1.376 RESID 44 (T): N 110.409 110.409 113.984 -3.575 RESID 44 (T): HA 4.519 4.519 4.219 0.300 RESID 44 (T): C 173.493 173.493 175.482 -1.989 RESID 44 (T): CA 62.076 62.076 63.227 -1.151 RESID 44 (T): CB 69.788 69.788 69.403 0.385 RESID 44 (T): H 7.657 7.657 7.488 0.169 RESID 45 (I): N 120.972 120.972 124.590 -3.618 RESID 45 (I): HA 4.325 4.325 4.066 0.260 RESID 45 (I): C 173.882 173.882 175.565 -1.683 RESID 45 (I): CA 58.040 58.040 61.626 -3.586 RESID 45 (I): CB 36.500 36.500 35.454 1.046 RESID 45 (I): H 7.089 7.089 7.439 -0.350 RESID 46 (D): N 126.759 126.759 128.745 -1.986 RESID 46 (D): HA 4.662 4.662 4.530 0.132 RESID 46 (D): C 175.424 175.424 176.281 -0.857 RESID 46 (D): CA 55.017 55.017 56.006 -0.989 RESID 46 (D): CB 44.583 44.583 41.960 2.623 RESID 46 (D): H 9.372 9.372 8.667 0.705 RESID 47 (K): N 111.663 111.663 116.670 -5.007 RESID 47 (K): HA 4.753 4.753 4.660 0.093 RESID 47 (K): C 172.574 172.574 174.524 -1.950 RESID 47 (K): CA 54.615 54.615 54.836 -0.221 RESID 47 (K): CB 36.196 36.196 35.974 0.222 RESID 47 (K): H 7.522 7.522 7.614 -0.092 RESID 48 (L): N 123.295 123.295 120.958 2.337 RESID 48 (L): HA 5.143 5.143 4.745 0.398 RESID 48 (L): C 174.770 174.770 175.728 -0.958 RESID 48 (L): CA 52.936 52.936 53.829 -0.893 RESID 48 (L): CB 45.580 45.580 45.626 -0.046 RESID 48 (L): H 8.938 8.938 8.314 0.624 RESID 49 (Q): N 120.979 120.979 120.131 0.848 RESID 49 (Q): HA 5.512 5.512 4.703 0.809 RESID 49 (Q): C 174.626 174.626 174.057 0.569 RESID 49 (Q): CA 53.631 53.631 54.537 -0.906 RESID 49 (Q): CB 34.089 34.089 33.165 0.924 RESID 49 (Q): H 9.246 9.246 8.730 0.516 RESID 50 (A): N 122.440 122.440 124.582 -2.142 RESID 50 (A): HA 5.808 5.808 4.539 1.269 RESID 50 (A): C 177.277 177.277 176.103 1.174 RESID 50 (A): CA 50.621 50.621 51.809 -1.188 RESID 50 (A): CB 24.523 24.523 22.092 2.431 RESID 50 (A): H 9.365 9.365 8.386 0.979 RESID 51 (T): N 114.289 114.289 116.420 -2.131 RESID 51 (T): HA 4.615 4.615 4.618 -0.003 RESID 51 (T): CA 59.197 59.197 60.017 -0.820 RESID 51 (T): CB 67.937 67.937 68.414 -0.477 RESID 51 (T): H 8.368 8.368 8.360 0.008 RESID 52 (P): HA 4.531 4.531 4.294 0.237 RESID 52 (P): C 178.380 178.380 178.536 -0.156 RESID 52 (P): CA 62.375 62.375 62.850 -0.475 RESID 52 (P): CB 32.640 32.640 32.049 0.591 RESID 53 (A): N 126.235 126.235 122.299 3.936 RESID 53 (A): HA 4.030 4.030 3.984 0.046 RESID 53 (A): C 177.700 177.700 178.850 -1.150 RESID 53 (A): CA 54.795 54.795 54.259 0.536 RESID 53 (A): CB 18.019 18.019 18.478 -0.459 RESID 53 (A): H 9.122 9.122 8.585 0.537 RESID 54 (S): N 107.216 107.216 111.058 -3.842 RESID 54 (S): HA 4.238 4.238 4.359 -0.121 RESID 54 (S): C 174.957 174.957 174.739 0.218 RESID 54 (S): CA 58.260 58.260 59.430 -1.170 RESID 54 (S): CB 63.120 63.120 63.330 -0.210 RESID 54 (S): H 7.620 7.620 7.983 -0.363 RESID 55 (S): N 117.523 117.523 116.927 0.596 RESID 55 (S): HA 4.469 4.469 4.533 -0.064 RESID 55 (S): C 174.952 174.952 173.724 1.228 RESID 55 (S): CA 57.500 57.500 58.602 -1.102 RESID 55 (S): CB 63.801 63.801 64.046 -0.245 RESID 55 (S): H 7.676 7.676 7.901 -0.225 RESID 56 (E): N 124.557 124.557 125.530 -0.973 RESID 56 (E): HA 4.179 4.179 4.045 0.134 RESID 56 (E): C 177.924 177.924 176.136 1.788 RESID 56 (E): CA 57.661 57.661 58.413 -0.752 RESID 56 (E): CB 29.829 29.829 29.973 -0.144 RESID 56 (E): H 8.844 8.844 8.819 0.025 RESID 57 (K): N 119.220 119.220 118.846 0.374 RESID 57 (K): HA 4.296 4.296 4.424 -0.128 RESID 57 (K): C 175.667 175.667 175.644 0.023 RESID 57 (K): CA 55.855 55.855 54.534 1.321 RESID 57 (K): CB 33.855 33.855 31.878 1.977 RESID 57 (K): H 8.259 8.259 7.915 0.344 RESID 58 (M): N 123.270 123.270 125.246 -1.976 RESID 58 (M): HA 4.288 4.288 4.737 -0.449 RESID 58 (M): C 174.107 174.107 175.545 -1.438 RESID 58 (M): CA 55.067 55.067 54.960 0.107 RESID 58 (M): CB 35.381 35.381 32.128 3.253 RESID 58 (M): H 8.811 8.811 8.872 -0.061 RESID 59 (M): N 120.490 120.490 123.327 -2.837 RESID 59 (M): HA 5.873 5.873 5.044 0.829 RESID 59 (M): C 174.459 174.459 174.166 0.293 RESID 59 (M): CA 54.903 54.903 55.364 -0.461 RESID 59 (M): CB 39.231 39.231 37.242 1.989 RESID 59 (M): H 8.395 8.395 9.440 -1.045 RESID 60 (L): N 118.105 118.105 122.295 -4.190 RESID 60 (L): HA 5.664 5.664 4.789 0.875 RESID 60 (L): C 175.664 175.664 175.372 0.292 RESID 60 (L): CA 53.128 53.128 54.106 -0.978 RESID 60 (L): CB 47.435 47.435 45.024 2.411 RESID 60 (L): H 9.103 9.103 8.279 0.824 RESID 61 (R): N 120.757 120.757 118.550 2.207 RESID 61 (R): HA 5.458 5.458 5.464 -0.006 RESID 61 (R): C 173.515 173.515 174.406 -0.891 RESID 61 (R): CA 54.724 54.724 54.944 -0.221 RESID 61 (R): CB 35.132 35.132 34.125 1.007 RESID 61 (R): H 9.287 9.287 8.514 0.773 RESID 62 (L): N 127.139 127.139 121.782 5.357 RESID 62 (L): HA 5.029 5.029 4.857 0.172 RESID 62 (L): C 175.440 175.440 175.393 0.047 RESID 62 (L): CA 54.400 54.400 54.278 0.122 RESID 62 (L): CB 43.103 43.103 46.330 -3.227 RESID 62 (L): H 9.307 9.307 8.487 0.820 RESID 63 (I): N 123.292 123.292 123.559 -0.267 RESID 63 (I): HA 4.588 4.588 4.218 0.370 RESID 63 (I): C 176.319 176.319 175.791 0.528 RESID 63 (I): CA 59.387 59.387 59.267 0.120 RESID 63 (I): CB 38.121 38.121 37.612 0.509 RESID 63 (I): H 8.891 8.891 8.583 0.308 RESID 64 (G): N 115.565 115.565 114.497 1.068 RESID 64 (G): C 172.551 172.551 173.044 -0.493 RESID 64 (G): CA 45.429 45.429 43.648 1.782 RESID 64 (G): H 9.356 9.356 7.965 1.391 RESID 65 (K): N 119.442 119.442 120.918 -1.476 RESID 65 (K): HA 4.295 4.295 4.302 -0.007 RESID 65 (K): C 176.205 176.205 176.388 -0.183 RESID 65 (K): CA 56.588 56.588 56.760 -0.172 RESID 65 (K): CB 34.353 34.353 32.849 1.504 RESID 65 (K): H 8.361 8.361 8.330 0.031 RESID 66 (V): N 122.131 122.131 125.001 -2.870 RESID 66 (V): HA 4.086 4.086 4.233 -0.147 RESID 66 (V): C 175.265 175.265 174.596 0.669 RESID 66 (V): CA 62.063 62.063 61.730 0.333 RESID 66 (V): CB 33.264 33.264 32.904 0.360 RESID 66 (V): H 8.637 8.637 8.227 0.410 RESID 67 (D): N 125.510 125.510 118.791 6.719 RESID 67 (D): HA 4.727 4.727 4.697 0.030 RESID 67 (D): C 176.708 176.708 174.894 1.814 RESID 67 (D): CA 53.140 53.140 54.524 -1.384 RESID 67 (D): CB 40.930 40.930 41.764 -0.834 RESID 67 (D): H 8.460 8.460 8.308 0.152 RESID 68 (E): N 124.449 124.449 123.915 0.534 RESID 68 (E): HA 4.088 4.088 4.562 -0.474 RESID 68 (E): C 177.451 177.451 176.375 1.076 RESID 68 (E): CA 57.855 57.855 56.198 1.657 RESID 68 (E): CB 29.677 29.677 30.073 -0.396 RESID 68 (E): H 8.752 8.752 8.634 0.118 RESID 69 (S): N 115.515 115.515 114.085 1.430 RESID 69 (S): HA 4.329 4.329 4.531 -0.202 RESID 69 (S): C 175.277 175.277 173.692 1.585 RESID 69 (S): CA 60.139 60.139 58.854 1.285 RESID 69 (S): CB 63.223 63.223 63.248 -0.025 RESID 69 (S): H 8.497 8.497 8.156 0.341 RESID 70 (K): N 121.733 121.733 120.045 1.688 RESID 70 (K): HA 4.410 4.410 4.453 -0.043 RESID 70 (K): C 177.124 177.124 176.074 1.050 RESID 70 (K): CA 55.324 55.324 56.022 -0.698 RESID 70 (K): H 7.689 7.689 8.043 -0.354 RESID 71 (K): N 121.012 121.012 118.328 2.684 RESID 71 (K): HA 4.407 4.407 3.929 0.478 RESID 71 (K): C 176.175 176.175 175.681 0.494 RESID 71 (K): CA 56.612 56.612 57.543 -0.931 RESID 71 (K): H 7.750 7.750 8.256 -0.506 RESID 72 (R): N 122.064 122.064 116.825 5.239 RESID 72 (R): HA 4.601 4.601 4.604 -0.003 RESID 72 (R): C 175.228 175.228 173.489 1.739 RESID 72 (R): CA 54.929 54.929 55.106 -0.177 RESID 72 (R): CB 32.325 32.325 32.034 0.291 RESID 72 (R): H 8.420 8.420 8.388 0.032 RESID 73 (K): N 121.217 121.217 118.127 3.090 RESID 73 (K): HA 4.933 4.933 5.031 -0.098 RESID 73 (K): C 177.010 177.010 176.385 0.625 RESID 73 (K): CA 55.205 55.205 55.210 -0.005 RESID 73 (K): CB 34.680 34.680 34.157 0.523 RESID 73 (K): H 8.401 8.401 8.428 -0.027 RESID 74 (D): N 122.025 122.025 120.216 1.809 RESID 74 (D): HA 4.710 4.710 4.761 -0.051 RESID 74 (D): C 177.475 177.475 176.156 1.319 RESID 74 (D): CA 52.756 52.756 53.725 -0.969 RESID 74 (D): CB 41.022 41.022 41.219 -0.197 RESID 74 (D): H 8.582 8.582 8.488 0.094 RESID 75 (N): N 116.228 116.228 116.081 0.147 RESID 75 (N): HA 4.536 4.536 4.458 0.078 RESID 75 (N): C 175.999 175.999 174.836 1.163 RESID 75 (N): CA 54.853 54.853 54.743 0.110 RESID 75 (N): CB 38.132 38.132 37.420 0.712 RESID 75 (N): H 8.433 8.433 8.602 -0.169 RESID 76 (E): N 118.958 118.958 117.823 1.135 RESID 76 (E): HA 4.381 4.381 4.497 -0.116 RESID 76 (E): C 176.556 176.556 176.757 -0.201 RESID 76 (E): CA 56.163 56.163 56.313 -0.150 RESID 76 (E): H 8.162 8.162 8.402 -0.240 RESID 77 (G): N 108.062 108.062 108.107 -0.045 RESID 77 (G): C 174.247 174.247 172.821 1.426 RESID 77 (G): CA 45.210 45.210 44.668 0.542 RESID 77 (G): H 8.106 8.106 8.043 0.063 RESID 78 (N): N 119.929 119.929 118.496 1.433 RESID 78 (N): HA 4.746 4.746 4.947 -0.201 RESID 78 (N): C 175.035 175.035 174.209 0.826 RESID 78 (N): CA 52.795 52.795 51.957 0.838 RESID 78 (N): CB 38.945 38.945 39.855 -0.910 RESID 78 (N): H 8.569 8.569 8.233 0.336 RESID 79 (E): N 121.658 121.658 123.836 -2.178 RESID 79 (E): HA 4.481 4.481 4.350 0.131 RESID 79 (E): C 176.302 176.302 176.257 0.045 RESID 79 (E): CA 56.662 56.662 57.177 -0.515 RESID 79 (E): CB 30.643 30.643 28.324 2.319 RESID 79 (E): H 8.691 8.691 8.860 -0.169 RESID 80 (V): N 123.997 123.997 119.455 4.542 RESID 80 (V): HA 4.255 4.255 4.683 -0.428 RESID 80 (V): C 175.544 175.544 174.564 0.980 RESID 80 (V): CA 61.293 61.293 59.782 1.511 RESID 80 (V): CB 33.543 33.543 35.028 -1.485 RESID 80 (V): H 8.581 8.581 8.764 -0.183 RESID 81 (V): N 126.545 126.545 118.090 8.455 RESID 81 (V): HA 4.426 4.426 4.428 -0.002 RESID 81 (V): CA 59.551 59.551 59.006 0.545 RESID 81 (V): CB 32.894 32.894 32.971 -0.077 RESID 81 (V): H 8.407 8.407 8.097 0.310 RESID 82 (P): HA 4.432 4.432 4.355 0.077 RESID 82 (P): C 176.036 176.036 176.819 -0.783 RESID 82 (P): CA 62.565 62.565 63.187 -0.622 RESID 83 (K): N 121.727 121.727 124.949 -3.222 RESID 83 (K): HA 4.551 4.551 4.248 0.303 RESID 83 (K): CA 53.779 53.779 56.155 -2.376 RESID 83 (K): H 8.316 8.316 8.418 -0.102 RESID 84 (P): HA 4.293 4.293 4.470 -0.177 RESID 84 (P): C 176.883 176.883 176.074 0.809 RESID 84 (P): CA 62.476 62.476 62.652 -0.176 RESID 84 (P): CB 32.441 32.441 32.690 -0.249 RESID 85 (Q): N 121.423 121.423 121.648 -0.225 RESID 85 (Q): HA 4.145 4.145 4.132 0.013 RESID 85 (Q): C 175.026 175.026 174.990 0.036 RESID 85 (Q): CA 56.041 56.041 56.283 -0.242 RESID 85 (Q): CB 29.809 29.809 28.446 1.363 RESID 85 (Q): H 8.471 8.471 8.501 -0.030 RESID 86 (R): N 120.972 120.972 122.801 -1.829 RESID 86 (R): HA 5.187 5.187 4.882 0.305 RESID 86 (R): C 175.091 175.091 175.537 -0.446 RESID 86 (R): CA 54.392 54.392 53.789 0.603 RESID 86 (R): CB 33.428 33.428 33.795 -0.367 RESID 86 (R): H 8.265 8.265 8.106 0.159 RESID 87 (H): N 120.390 120.390 119.874 0.516 RESID 87 (H): HA 4.745 4.745 4.724 0.021 RESID 87 (H): C 173.730 173.730 173.847 -0.117 RESID 87 (H): CA 54.207 54.207 54.349 -0.142 RESID 87 (H): CB 33.597 33.597 30.152 3.445 RESID 87 (H): H 8.590 8.590 8.339 0.251 RESID 88 (M): N 126.611 126.611 123.543 3.068 RESID 88 (M): HA 5.320 5.320 4.469 0.851 RESID 88 (M): C 173.520 173.520 174.213 -0.693 RESID 88 (M): CA 54.782 54.782 55.096 -0.314 RESID 88 (M): CB 35.451 35.451 33.449 2.002 RESID 88 (M): H 8.716 8.716 8.739 -0.023 RESID 89 (F): N 122.328 122.328 122.920 -0.592 RESID 89 (F): HA 5.210 5.210 5.322 -0.112 RESID 89 (F): C 174.448 174.448 175.504 -1.056 RESID 89 (F): CA 56.452 56.452 55.963 0.489 RESID 89 (F): CB 44.088 44.088 43.129 0.959 RESID 89 (F): H 8.989 8.989 9.118 -0.129 RESID 90 (S): N 116.094 116.094 116.450 -0.356 RESID 90 (S): HA 5.681 5.681 4.908 0.773 RESID 90 (S): C 173.094 173.094 173.478 -0.384 RESID 90 (S): CA 56.645 56.645 57.409 -0.764 RESID 90 (S): CB 64.824 64.824 64.728 0.096 RESID 90 (S): H 8.680 8.680 8.455 0.225 RESID 91 (F): N 120.812 120.812 125.485 -4.673 RESID 91 (F): HA 4.894 4.894 4.814 0.080 RESID 91 (F): C 174.500 174.500 175.089 -0.589 RESID 91 (F): CA 57.402 57.402 57.040 0.362 RESID 91 (F): CB 43.327 43.327 41.412 1.915 RESID 91 (F): H 9.050 9.050 8.472 0.578 RESID 92 (N): N 115.876 115.876 118.362 -2.486 RESID 92 (N): HA 5.102 5.102 4.873 0.229 RESID 92 (N): C 174.901 174.901 173.397 1.504 RESID 92 (N): CA 52.207 52.207 53.051 -0.844 RESID 92 (N): CB 39.864 39.864 39.499 0.365 RESID 92 (N): H 9.135 9.135 9.064 0.071 RESID 93 (N): N 118.335 118.335 118.139 0.196 RESID 93 (N): HA 4.901 4.901 4.814 0.087 RESID 93 (N): C 174.579 174.579 174.528 0.051 RESID 93 (N): CA 53.028 53.028 53.281 -0.252 RESID 93 (N): CB 41.802 41.802 40.551 1.251 RESID 93 (N): H 7.271 7.271 8.006 -0.735 RESID 94 (R): N 129.027 129.027 119.332 9.695 RESID 94 (R): HA 3.865 3.865 4.474 -0.609 RESID 94 (R): C 176.782 176.782 177.880 -1.098 RESID 94 (R): CA 59.051 59.051 58.567 0.484 RESID 94 (R): H 9.334 9.334 8.716 0.618 RESID 95 (T): N 115.756 115.756 116.311 -0.555 RESID 95 (T): HA 4.028 4.028 4.159 -0.131 RESID 95 (T): C 176.742 176.742 176.145 0.597 RESID 95 (T): CA 66.325 66.325 65.772 0.553 RESID 95 (T): CB 68.281 68.281 69.153 -0.872 RESID 95 (T): H 8.000 8.000 8.228 -0.228 RESID 96 (V): N 121.852 121.852 121.562 0.290 RESID 96 (V): HA 3.796 3.796 3.855 -0.059 RESID 96 (V): C 177.587 177.587 176.978 0.609 RESID 96 (V): CA 65.958 65.958 66.389 -0.431 RESID 96 (V): CB 32.027 32.027 31.774 0.253 RESID 96 (V): H 7.609 7.609 8.232 -0.623 RESID 97 (M): N 117.469 117.469 115.486 1.983 RESID 97 (M): HA 2.337 2.337 3.665 -1.328 RESID 97 (M): C 177.257 177.257 177.799 -0.542 RESID 97 (M): H 7.337 7.337 7.582 -0.245 RESID 98 (D): N 118.162 118.162 120.546 -2.384 RESID 98 (D): HA 4.316 4.316 4.417 -0.101 RESID 98 (D): C 178.771 178.771 179.052 -0.281 RESID 98 (D): CA 57.554 57.554 57.349 0.205 RESID 98 (D): CB 39.779 39.779 40.200 -0.421 RESID 98 (D): H 8.729 8.729 7.808 0.921 RESID 99 (N): N 120.303 120.303 118.272 2.031 RESID 99 (N): HA 4.469 4.469 4.489 -0.020 RESID 99 (N): C 178.220 178.220 176.756 1.464 RESID 99 (N): CA 56.094 56.094 56.564 -0.470 RESID 99 (N): CB 38.372 38.372 38.708 -0.336 RESID 99 (N): H 8.104 8.104 7.886 0.218 RESID 100 (I): N 121.160 121.160 119.384 1.776 RESID 100 (I): HA 3.646 3.646 4.004 -0.358 RESID 100 (I): C 177.361 177.361 177.736 -0.375 RESID 100 (I): CA 62.746 62.746 62.995 -0.249 RESID 100 (I): CB 35.702 35.702 37.313 -1.611 RESID 100 (I): H 8.020 8.020 7.578 0.442 RESID 101 (K): N 120.747 120.747 121.036 -0.289 RESID 101 (K): HA 3.684 3.684 3.971 -0.287 RESID 101 (K): C 177.127 177.127 179.310 -2.183 RESID 101 (K): CA 60.160 60.160 59.761 0.398 RESID 101 (K): CB 32.997 32.997 32.134 0.863 RESID 101 (K): H 8.907 8.907 8.379 0.528 RESID 102 (M): N 116.126 116.126 115.156 0.970 RESID 102 (M): HA 4.245 4.245 4.382 -0.137 RESID 102 (M): C 178.941 178.941 177.803 1.138 RESID 102 (M): CA 58.367 58.367 58.045 0.322 RESID 102 (M): CB 32.055 32.055 32.975 -0.920 RESID 102 (M): H 8.002 8.002 7.815 0.187 RESID 103 (T): N 117.988 117.988 116.032 1.956 RESID 103 (T): HA 3.861 3.861 4.212 -0.351 RESID 103 (T): C 176.493 176.493 176.786 -0.293 RESID 103 (T): CA 66.168 66.168 65.988 0.180 RESID 103 (T): CB 67.923 67.923 69.253 -1.330 RESID 103 (T): H 7.694 7.694 7.437 0.257 RESID 104 (L): N 119.248 119.248 122.843 -3.595 RESID 104 (L): HA 3.880 3.880 3.960 -0.080 RESID 104 (L): C 178.072 178.072 178.255 -0.183 RESID 104 (L): CA 58.046 58.046 58.799 -0.753 RESID 104 (L): CB 42.894 42.894 41.429 1.465 RESID 104 (L): H 8.530 8.530 8.955 -0.425 RESID 105 (Q): N 119.071 119.071 117.184 1.887 RESID 105 (Q): HA 3.968 3.968 3.884 0.084 RESID 105 (Q): C 178.675 178.675 178.237 0.438 RESID 105 (Q): CA 59.073 59.073 59.000 0.073 RESID 105 (Q): CB 27.968 27.968 28.351 -0.383 RESID 105 (Q): H 8.623 8.623 7.863 0.760 RESID 106 (Q): N 117.946 117.946 117.421 0.525 RESID 106 (Q): HA 4.039 4.039 4.061 -0.022 RESID 106 (Q): C 178.677 178.677 178.292 0.385 RESID 106 (Q): CA 58.715 58.715 58.141 0.574 RESID 106 (Q): CB 28.464 28.464 28.332 0.132 RESID 106 (Q): H 7.581 7.581 7.878 -0.297 RESID 107 (I): N 120.013 120.013 118.765 1.248 RESID 107 (I): HA 3.465 3.465 3.716 -0.251 RESID 107 (I): C 177.586 177.586 177.270 0.316 RESID 107 (I): CA 65.482 65.482 63.469 2.013 RESID 107 (I): CB 39.139 39.139 38.163 0.976 RESID 107 (I): H 7.801 7.801 7.991 -0.190 RESID 108 (I): N 117.686 117.686 121.421 -3.735 RESID 108 (I): HA 3.784 3.784 3.694 0.090 RESID 108 (I): C 179.171 179.171 178.728 0.443 RESID 108 (I): CA 65.603 65.603 64.234 1.369 RESID 108 (I): CB 38.241 38.241 36.613 1.628 RESID 108 (I): H 8.734 8.734 8.127 0.607 RESID 109 (S): N 114.198 114.198 115.022 -0.824 RESID 109 (S): HA 4.214 4.214 4.117 0.097 RESID 109 (S): C 176.381 176.381 176.435 -0.054 RESID 109 (S): CA 61.564 61.564 61.161 0.403 RESID 109 (S): CB 62.831 62.831 62.699 0.133 RESID 109 (S): H 7.881 7.881 8.053 -0.172 RESID 110 (R): N 121.010 121.010 121.020 -0.010 RESID 110 (R): HA 4.137 4.137 3.970 0.167 RESID 110 (R): C 178.636 178.636 177.959 0.677 RESID 110 (R): CA 58.376 58.376 58.879 -0.503 RESID 110 (R): CB 29.850 29.850 29.733 0.117 RESID 110 (R): H 7.550 7.550 7.772 -0.222 RESID 111 (Y): N 117.243 117.243 116.653 0.590 RESID 111 (Y): HA 4.795 4.795 4.538 0.257 RESID 111 (Y): C 176.218 176.218 177.476 -1.258 RESID 111 (Y): CA 57.574 57.574 59.455 -1.881 RESID 111 (Y): CB 37.492 37.492 38.383 -0.891 RESID 111 (Y): H 7.496 7.496 7.485 0.011 RESID 112 (K): N 121.040 121.040 120.793 0.247 RESID 112 (K): HA 4.334 4.334 4.028 0.306 RESID 112 (K): C 177.437 177.437 178.299 -0.862 RESID 112 (K): CA 57.630 57.630 59.273 -1.643 RESID 112 (K): CB 32.590 32.590 32.180 0.410 RESID 112 (K): H 7.755 7.755 7.409 0.346 RESID 113 (D): N 120.593 120.593 118.967 1.626 RESID 113 (D): HA 4.637 4.637 4.418 0.219 RESID 113 (D): C 176.587 176.587 177.528 -0.941 RESID 113 (D): CB 41.093 41.093 39.814 1.279 RESID 113 (D): H 8.246 8.246 8.337 -0.091 RESID 114 (A): N 123.721 123.721 122.459 1.262 RESID 114 (A): HA 4.349 4.349 4.217 0.132 RESID 114 (A): C 178.004 178.004 178.671 -0.667 RESID 114 (A): CA 52.886 52.886 52.962 -0.076 RESID 114 (A): CB 19.265 19.265 19.538 -0.273 RESID 114 (A): H 8.038 8.038 7.853 0.185 N HA C CA CB H RESID 3 (H): ----- -0.114 0.078 2.872 3.868 ----- RESID 4 (S): -1.107 0.425 0.470 -1.292 0.357 -0.048 RESID 5 (G): -0.804 ----- -1.218 0.385 ----- -0.516 RESID 6 (A): 1.404 0.360 0.710 0.339 0.272 0.183 RESID 7 (A): -6.201 0.589 0.836 2.157 2.720 0.450 RESID 8 (I): 5.380 0.044 0.313 -1.571 -0.966 1.335 RESID 9 (F): 2.927 -0.316 -0.675 -0.390 -1.745 -0.787 RESID 10 (E): 0.138 -0.453 -0.224 -0.529 -1.489 0.056 RESID 11 (K): -7.504 -0.616 0.580 1.039 -1.353 -0.297 RESID 12 (V): 2.547 0.054 0.514 1.119 -0.095 0.598 RESID 13 (S): -0.739 -0.220 1.079 1.295 0.111 0.136 RESID 14 (G): 0.693 ----- 0.501 2.415 ----- -1.127 RESID 15 (I): 3.617 0.478 1.286 -0.182 1.707 0.953 RESID 16 (I): -1.044 0.682 -0.591 -0.307 2.350 0.231 RESID 17 (A): -3.275 0.240 1.972 1.337 -0.342 0.206 RESID 18 (I): -1.449 0.238 -1.283 0.242 1.015 0.717 RESID 19 (N): 0.465 0.385 -0.425 -1.044 1.355 0.572 RESID 20 (E): -1.886 0.245 0.696 -1.601 0.568 0.918 RESID 21 (D): 3.211 -0.097 -0.334 1.155 -0.866 0.508 RESID 22 (V): -2.114 -0.061 -2.451 -1.192 0.194 -0.435 RESID 23 (S): -0.814 0.242 ----- -7.489 2.214 -0.563 RESID 24 (P): ----- 0.189 -1.288 0.733 2.824 ----- RESID 25 (A): -8.605 0.171 -1.173 -0.421 1.164 -0.558 RESID 26 (E): -7.521 0.084 -0.741 -0.428 1.198 -0.567 RESID 27 (L): 2.095 0.217 0.015 -0.505 0.349 -0.429 RESID 28 (T): -1.796 0.185 -0.703 -0.875 1.631 0.129 RESID 29 (W): -2.132 0.297 -0.583 -0.205 1.537 0.094 RESID 30 (R): -3.652 0.423 -1.108 -0.829 1.705 -1.502 RESID 31 (S): -3.557 0.406 1.118 -1.068 0.717 -0.326 RESID 32 (T): 4.601 -0.326 0.127 1.388 -0.280 0.187 RESID 33 (D): -2.967 -0.028 0.111 -0.091 ----- 0.035 RESID 34 (G): 2.875 ----- -0.907 0.291 ----- -0.007 RESID 35 (D): -2.408 -0.248 -0.146 0.123 -0.930 -0.033 RESID 36 (K): 0.489 0.139 0.478 0.222 0.043 -0.113 RESID 37 (V): -0.686 0.138 0.027 0.449 0.691 -0.079 RESID 38 (H): 1.560 0.087 -0.087 0.079 -0.034 0.692 RESID 39 (T): 4.873 0.330 0.069 0.181 -0.279 0.653 RESID 40 (V): 0.533 -0.251 0.863 -0.650 -1.842 0.319 RESID 41 (V): 2.023 -0.250 2.890 1.723 -1.325 0.516 RESID 42 (L): 1.308 -0.302 -1.943 2.536 0.171 0.889 RESID 43 (S): -2.261 1.003 0.068 -1.099 -1.637 -1.376 RESID 44 (T): -3.575 0.300 -1.989 -1.151 0.385 0.169 RESID 45 (I): -3.618 0.260 -1.683 -3.586 1.046 -0.350 RESID 46 (D): -1.986 0.132 -0.857 -0.989 2.623 0.705 RESID 47 (K): -5.007 0.093 -1.950 -0.221 0.222 -0.092 RESID 48 (L): 2.337 0.398 -0.958 -0.893 -0.046 0.624 RESID 49 (Q): 0.848 0.809 0.569 -0.906 0.924 0.516 RESID 50 (A): -2.142 1.269 1.174 -1.188 2.431 0.979 RESID 51 (T): -2.131 -0.003 ----- -0.820 -0.477 0.008 RESID 52 (P): ----- 0.237 -0.156 -0.475 0.591 ----- RESID 53 (A): 3.936 0.046 -1.150 0.536 -0.459 0.537 RESID 54 (S): -3.842 -0.121 0.218 -1.170 -0.210 -0.363 RESID 55 (S): 0.596 -0.064 1.228 -1.102 -0.245 -0.225 RESID 56 (E): -0.973 0.134 1.788 -0.752 -0.144 0.025 RESID 57 (K): 0.374 -0.128 0.023 1.321 1.977 0.344 RESID 58 (M): -1.976 -0.449 -1.438 0.107 3.253 -0.061 RESID 59 (M): -2.837 0.829 0.293 -0.461 1.989 -1.045 RESID 60 (L): -4.190 0.875 0.292 -0.978 2.411 0.824 RESID 61 (R): 2.207 -0.006 -0.891 -0.221 1.007 0.773 RESID 62 (L): 5.357 0.172 0.047 0.122 -3.227 0.820 RESID 63 (I): -0.267 0.370 0.528 0.120 0.509 0.308 RESID 64 (G): 1.068 ----- -0.493 1.782 ----- 1.391 RESID 65 (K): -1.476 -0.007 -0.183 -0.172 1.504 0.031 RESID 66 (V): -2.870 -0.147 0.669 0.333 0.360 0.410 RESID 67 (D): 6.719 0.030 1.814 -1.384 -0.834 0.152 RESID 68 (E): 0.534 -0.474 1.076 1.657 -0.396 0.118 RESID 69 (S): 1.430 -0.202 1.585 1.285 -0.025 0.341 RESID 70 (K): 1.688 -0.043 1.050 -0.698 ----- -0.354 RESID 71 (K): 2.684 0.478 0.494 -0.931 ----- -0.506 RESID 72 (R): 5.239 -0.003 1.739 -0.177 0.291 0.032 RESID 73 (K): 3.090 -0.098 0.625 -0.005 0.523 -0.027 RESID 74 (D): 1.809 -0.051 1.319 -0.969 -0.197 0.094 RESID 75 (N): 0.147 0.078 1.163 0.110 0.712 -0.169 RESID 76 (E): 1.135 -0.116 -0.201 -0.150 ----- -0.240 RESID 77 (G): -0.045 ----- 1.426 0.542 ----- 0.063 RESID 78 (N): 1.433 -0.201 0.826 0.838 -0.910 0.336 RESID 79 (E): -2.178 0.131 0.045 -0.515 2.319 -0.169 RESID 80 (V): 4.542 -0.428 0.980 1.511 -1.485 -0.183 RESID 81 (V): 8.455 -0.002 ----- 0.545 -0.077 0.310 RESID 82 (P): ----- 0.077 -0.783 -0.622 ----- ----- RESID 83 (K): -3.222 0.303 ----- -2.376 ----- -0.102 RESID 84 (P): ----- -0.177 0.809 -0.176 -0.249 ----- RESID 85 (Q): -0.225 0.013 0.036 -0.242 1.363 -0.030 RESID 86 (R): -1.829 0.305 -0.446 0.603 -0.367 0.159 RESID 87 (H): 0.516 0.021 -0.117 -0.142 3.445 0.251 RESID 88 (M): 3.068 0.851 -0.693 -0.314 2.002 -0.023 RESID 89 (F): -0.592 -0.112 -1.056 0.489 0.959 -0.129 RESID 90 (S): -0.356 0.773 -0.384 -0.764 0.096 0.225 RESID 91 (F): -4.673 0.080 -0.589 0.362 1.915 0.578 RESID 92 (N): -2.486 0.229 1.504 -0.844 0.365 0.071 RESID 93 (N): 0.196 0.087 0.051 -0.252 1.251 -0.735 RESID 94 (R): 9.695 -0.609 -1.098 0.484 ----- 0.618 RESID 95 (T): -0.555 -0.131 0.597 0.553 -0.872 -0.228 RESID 96 (V): 0.290 -0.059 0.609 -0.431 0.253 -0.623 RESID 97 (M): 1.983 -1.328 -0.542 ----- ----- -0.245 RESID 98 (D): -2.384 -0.101 -0.281 0.205 -0.421 0.921 RESID 99 (N): 2.031 -0.020 1.464 -0.470 -0.336 0.218 RESID 100 (I): 1.776 -0.358 -0.375 -0.249 -1.611 0.442 RESID 101 (K): -0.289 -0.287 -2.183 0.398 0.863 0.528 RESID 102 (M): 0.970 -0.137 1.138 0.322 -0.920 0.187 RESID 103 (T): 1.956 -0.351 -0.293 0.180 -1.330 0.257 RESID 104 (L): -3.595 -0.080 -0.183 -0.753 1.465 -0.425 RESID 105 (Q): 1.887 0.084 0.438 0.073 -0.383 0.760 RESID 106 (Q): 0.525 -0.022 0.385 0.574 0.132 -0.297 RESID 107 (I): 1.248 -0.251 0.316 2.013 0.976 -0.190 RESID 108 (I): -3.735 0.090 0.443 1.369 1.628 0.607 RESID 109 (S): -0.824 0.097 -0.054 0.403 0.133 -0.172 RESID 110 (R): -0.010 0.167 0.677 -0.503 0.117 -0.222 RESID 111 (Y): 0.590 0.257 -1.258 -1.881 -0.891 0.011 RESID 112 (K): 0.247 0.306 -0.862 -1.643 0.410 0.346 RESID 113 (D): 1.626 0.219 -0.941 ----- 1.279 -0.091 RESID 114 (A): 1.262 0.132 -0.667 -0.076 -0.273 0.185 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 108 Average Difference: 0.031 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 118 Average Difference: -0.077 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 108 Average Difference: -0.033 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 111 Average Difference: 0.105 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 100 Average Difference: -0.426 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 108 Average Difference: -0.096 +/- 0.514 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 117.164 -3.747 RESID 2 (S): HA 4.355 4.355 4.582 -0.227 RESID 2 (S): CA 58.647 58.647 58.443 0.204 RESID 2 (S): CB 63.504 63.504 63.643 -0.139 RESID 2 (S): H 8.096 8.096 8.379 -0.283 RESID 3 (H): HA 4.677 4.677 4.775 -0.098 RESID 3 (H): C 173.601 173.601 172.944 0.657 RESID 3 (H): CA 56.229 56.229 54.657 1.572 RESID 3 (H): CB 31.323 31.323 28.587 2.736 RESID 4 (S): N 113.555 113.555 115.454 -1.899 RESID 4 (S): HA 5.483 5.483 5.003 0.480 RESID 4 (S): C 173.624 173.624 172.919 0.705 RESID 4 (S): CA 56.904 56.904 58.268 -1.364 RESID 4 (S): CB 65.900 65.900 65.415 0.486 RESID 4 (S): H 7.865 7.865 7.813 0.052 RESID 5 (G): N 107.050 107.050 107.901 -0.851 RESID 5 (G): C 170.915 170.915 172.151 -1.236 RESID 5 (G): CA 45.417 45.417 44.718 0.699 RESID 5 (G): H 8.370 8.370 8.783 -0.413 RESID 6 (A): N 125.347 125.347 123.002 2.345 RESID 6 (A): HA 4.953 4.953 4.657 0.296 RESID 6 (A): C 176.816 176.816 176.249 0.567 RESID 6 (A): CA 52.605 52.605 52.245 0.360 RESID 6 (A): CB 19.373 19.373 18.990 0.383 RESID 6 (A): H 8.671 8.671 8.415 0.256 RESID 7 (A): N 120.077 120.077 126.326 -6.249 RESID 7 (A): HA 4.662 4.662 4.462 0.200 RESID 7 (A): C 176.697 176.697 175.993 0.704 RESID 7 (A): CA 51.668 51.668 49.773 1.895 RESID 7 (A): CB 24.048 24.048 21.576 2.472 RESID 7 (A): H 8.391 8.391 7.950 0.441 RESID 8 (I): N 125.517 125.517 120.179 5.338 RESID 8 (I): HA 4.987 4.987 5.078 -0.091 RESID 8 (I): C 175.327 175.327 174.414 0.913 RESID 8 (I): CA 59.844 59.844 61.165 -1.321 RESID 8 (I): CB 39.589 39.589 41.088 -1.499 RESID 8 (I): H 9.383 9.383 8.034 1.349 RESID 9 (F): N 128.853 128.853 125.297 3.556 RESID 9 (F): HA 4.317 4.317 4.697 -0.380 RESID 9 (F): C 173.920 173.920 174.353 -0.433 RESID 9 (F): CA 56.118 56.118 56.106 0.012 RESID 9 (F): CB 39.825 39.825 41.800 -1.975 RESID 9 (F): H 8.467 8.467 9.187 -0.720 RESID 10 (E): N 126.396 126.396 126.390 0.006 RESID 10 (E): HA 3.202 3.202 3.493 -0.291 RESID 10 (E): C 175.226 175.226 175.448 -0.222 RESID 10 (E): CA 56.680 56.680 57.185 -0.505 RESID 10 (E): CB 26.695 26.695 27.321 -0.626 RESID 10 (E): H 8.769 8.769 8.931 -0.162 RESID 11 (K): N 105.585 105.585 111.640 -6.055 RESID 11 (K): HA 3.402 3.402 3.923 -0.521 RESID 11 (K): C 175.596 175.596 175.144 0.452 RESID 11 (K): CA 58.448 58.448 57.269 1.179 RESID 11 (K): CB 30.134 30.134 31.006 -0.872 RESID 11 (K): H 7.931 7.931 8.268 -0.337 RESID 12 (V): N 123.819 123.819 120.580 3.239 RESID 12 (V): HA 4.417 4.417 4.362 0.055 RESID 12 (V): C 175.188 175.188 174.419 0.769 RESID 12 (V): CA 61.685 61.685 60.286 1.399 RESID 12 (V): CB 34.179 34.179 34.873 -0.695 RESID 12 (V): H 7.954 7.954 7.442 0.512 RESID 13 (S): N 121.981 121.981 122.370 -0.389 RESID 13 (S): HA 4.624 4.624 4.860 -0.236 RESID 13 (S): C 175.408 175.408 174.071 1.337 RESID 13 (S): CA 59.766 59.766 58.314 1.452 RESID 13 (S): CB 63.591 63.591 63.988 -0.397 RESID 13 (S): H 8.895 8.895 8.681 0.213 RESID 14 (G): N 113.215 113.215 112.933 0.282 RESID 14 (G): C 172.790 172.790 172.383 0.407 RESID 14 (G): CA 46.537 46.537 44.126 2.411 RESID 14 (G): H 8.287 8.287 9.536 -1.249 RESID 15 (I): N 123.244 123.244 119.532 3.712 RESID 15 (I): HA 4.820 4.820 4.370 0.450 RESID 15 (I): C 175.417 175.417 174.175 1.242 RESID 15 (I): CA 59.303 59.303 59.421 -0.118 RESID 15 (I): CB 41.796 41.796 39.930 1.866 RESID 15 (I): H 8.330 8.330 7.496 0.834 RESID 16 (I): N 127.640 127.640 128.660 -1.020 RESID 16 (I): HA 4.967 4.967 4.450 0.517 RESID 16 (I): C 173.248 173.248 173.821 -0.573 RESID 16 (I): CA 59.812 59.812 60.088 -0.276 RESID 16 (I): CB 41.723 41.723 39.535 2.188 RESID 16 (I): H 9.438 9.438 9.258 0.180 RESID 17 (A): N 127.760 127.760 130.963 -3.203 RESID 17 (A): HA 5.105 5.105 4.855 0.250 RESID 17 (A): C 177.510 177.510 175.827 1.683 RESID 17 (A): CA 51.445 51.445 50.270 1.175 RESID 17 (A): CB 22.161 22.161 22.277 -0.116 RESID 17 (A): H 8.968 8.968 8.752 0.216 RESID 18 (I): N 122.269 122.269 124.055 -1.786 RESID 18 (I): HA 4.591 4.591 4.274 0.317 RESID 18 (I): C 174.334 174.334 175.877 -1.543 RESID 18 (I): CA 60.656 60.656 61.323 -0.667 RESID 18 (I): CB 39.064 39.064 38.164 0.900 RESID 18 (I): H 8.665 8.665 8.338 0.327 RESID 19 (N): N 127.568 127.568 126.566 1.002 RESID 19 (N): HA 5.080 5.080 4.830 0.250 RESID 19 (N): C 174.784 174.784 175.176 -0.392 RESID 19 (N): CA 51.638 51.638 52.546 -0.908 RESID 19 (N): CB 39.591 39.591 38.819 0.772 RESID 19 (N): H 9.378 9.378 9.048 0.330 RESID 20 (E): N 121.587 121.587 124.025 -2.438 RESID 20 (E): HA 4.703 4.703 4.326 0.377 RESID 20 (E): C 176.152 176.152 176.456 -0.304 RESID 20 (E): CA 55.891 55.891 56.970 -1.079 RESID 20 (E): CB 30.867 30.867 29.661 1.206 RESID 20 (E): H 9.046 9.046 8.520 0.526 RESID 21 (D): N 121.077 121.077 118.879 2.198 RESID 21 (D): HA 4.619 4.619 4.678 -0.059 RESID 21 (D): C 175.688 175.688 176.130 -0.442 RESID 21 (D): CA 55.512 55.512 54.821 0.691 RESID 21 (D): CB 40.476 40.476 41.343 -0.867 RESID 21 (D): H 8.724 8.724 8.259 0.465 RESID 22 (V): N 113.035 113.035 116.453 -3.418 RESID 22 (V): HA 4.318 4.318 4.351 -0.033 RESID 22 (V): C 173.445 173.445 176.436 -2.991 RESID 22 (V): CA 59.049 59.049 60.222 -1.173 RESID 22 (V): CB 34.022 34.022 32.690 1.332 RESID 22 (V): H 6.844 6.844 7.295 -0.451 RESID 23 (S): N 114.945 114.945 115.371 -0.426 RESID 23 (S): HA 4.735 4.735 4.640 0.095 RESID 23 (S): CA 53.765 53.765 61.142 -7.377 RESID 23 (S): CB 64.743 64.743 62.705 2.038 RESID 23 (S): H 8.046 8.046 8.746 -0.700 RESID 24 (P): HA 4.768 4.768 4.686 0.082 RESID 24 (P): C 174.807 174.807 175.459 -0.652 RESID 24 (P): CA 62.760 62.760 63.314 -0.554 RESID 24 (P): CB 34.741 34.741 31.977 2.764 RESID 25 (A): N 120.415 120.415 117.593 2.822 RESID 25 (A): HA 4.515 4.515 4.179 0.336 RESID 25 (A): C 175.790 175.790 176.221 -0.431 RESID 25 (A): CA 52.533 52.533 52.730 -0.197 RESID 25 (A): CB 20.582 20.582 18.535 2.047 RESID 25 (A): H 7.979 7.979 8.021 -0.042 RESID 26 (E): N 115.395 115.395 121.963 -6.568 RESID 26 (E): HA 5.039 5.039 4.959 0.080 RESID 26 (E): C 174.619 174.619 175.148 -0.529 RESID 26 (E): CA 54.029 54.029 54.315 -0.286 RESID 26 (E): CB 34.616 34.616 33.379 1.237 RESID 26 (E): H 7.851 7.851 8.075 -0.224 RESID 27 (L): N 124.661 124.661 122.491 2.170 RESID 27 (L): HA 5.026 5.026 4.804 0.222 RESID 27 (L): C 174.740 174.740 174.796 -0.056 RESID 27 (L): CA 53.781 53.781 54.234 -0.453 RESID 27 (L): CB 45.609 45.609 44.908 0.701 RESID 27 (L): H 8.898 8.898 9.314 -0.416 RESID 28 (T): N 121.731 121.731 124.201 -2.470 RESID 28 (T): HA 5.207 5.207 4.748 0.459 RESID 28 (T): C 172.661 172.661 173.232 -0.571 RESID 28 (T): CA 61.178 61.178 62.744 -1.566 RESID 28 (T): CB 71.422 71.422 69.445 1.977 RESID 28 (T): H 9.283 9.283 9.059 0.224 RESID 29 (W): N 128.950 128.950 131.698 -2.748 RESID 29 (W): HA 5.431 5.431 5.209 0.222 RESID 29 (W): C 173.939 173.939 174.689 -0.750 RESID 29 (W): CA 55.782 55.782 55.885 -0.103 RESID 29 (W): CB 32.177 32.177 31.030 1.147 RESID 29 (W): H 9.399 9.399 9.406 -0.007 RESID 30 (R): N 126.402 126.402 130.058 -3.656 RESID 30 (R): HA 4.829 4.829 4.512 0.317 RESID 30 (R): C 174.751 174.751 175.944 -1.193 RESID 30 (R): CA 53.389 53.389 53.509 -0.120 RESID 30 (R): CB 33.818 33.818 30.902 2.916 RESID 30 (R): H 7.613 7.613 9.137 -1.524 RESID 31 (S): N 118.353 118.353 120.158 -1.805 RESID 31 (S): HA 4.138 4.138 3.639 0.499 RESID 31 (S): C 176.426 176.426 175.384 1.042 RESID 31 (S): CA 58.013 58.013 58.681 -0.668 RESID 31 (S): CB 64.081 64.081 63.499 0.582 RESID 31 (S): H 8.086 8.086 8.432 -0.346 RESID 32 (T): N 119.213 119.213 115.180 4.033 RESID 32 (T): HA 3.856 3.856 4.096 -0.240 RESID 32 (T): C 175.664 175.664 175.423 0.241 RESID 32 (T): CA 66.142 66.142 64.877 1.265 RESID 32 (T): CB 68.446 68.446 68.649 -0.203 RESID 32 (T): H 8.556 8.556 8.352 0.204 RESID 33 (D): N 117.260 117.260 120.926 -3.666 RESID 33 (D): HA 4.627 4.627 4.511 0.116 RESID 33 (D): C 177.098 177.098 177.555 -0.457 RESID 33 (D): CA 54.367 54.367 54.127 0.240 RESID 33 (D): H 8.236 8.236 7.871 0.365 RESID 34 (G): N 109.136 109.136 108.822 0.314 RESID 34 (G): C 173.778 173.778 174.357 -0.579 RESID 34 (G): CA 45.399 45.399 45.098 0.301 RESID 34 (G): H 7.935 7.935 8.453 -0.518 RESID 35 (D): N 117.913 117.913 119.132 -1.219 RESID 35 (D): HA 4.530 4.530 4.834 -0.304 RESID 35 (D): C 175.403 175.403 175.584 -0.181 RESID 35 (D): CA 54.811 54.811 54.617 0.194 RESID 35 (D): CB 41.042 41.042 42.219 -1.177 RESID 35 (D): H 8.271 8.271 8.319 -0.048 RESID 36 (K): N 120.335 120.335 120.661 -0.326 RESID 36 (K): HA 4.907 4.907 4.718 0.189 RESID 36 (K): C 174.651 174.651 174.488 0.163 RESID 36 (K): CA 55.407 55.407 55.555 -0.148 RESID 36 (K): CB 35.834 35.834 35.148 0.687 RESID 36 (K): H 7.769 7.769 7.543 0.226 RESID 37 (V): N 121.484 121.484 121.969 -0.485 RESID 37 (V): HA 5.315 5.315 5.228 0.087 RESID 37 (V): C 175.069 175.069 175.130 -0.061 RESID 37 (V): CA 60.098 60.098 60.904 -0.806 RESID 37 (V): CB 36.058 36.058 35.688 0.370 RESID 37 (V): H 8.582 8.582 8.665 -0.083 RESID 38 (H): N 125.660 125.660 128.322 -2.662 RESID 38 (H): HA 5.084 5.084 4.935 0.149 RESID 38 (H): C 173.268 173.268 173.836 -0.568 RESID 38 (H): CA 56.068 56.068 55.682 0.386 RESID 38 (H): CB 34.088 34.088 32.360 1.728 RESID 38 (H): H 9.621 9.621 9.400 0.221 RESID 39 (T): N 124.752 124.752 122.125 2.627 RESID 39 (T): HA 5.139 5.139 5.103 0.036 RESID 39 (T): C 173.208 173.208 173.548 -0.340 RESID 39 (T): CA 61.518 61.518 61.039 0.479 RESID 39 (T): CB 70.665 70.665 70.076 0.589 RESID 39 (T): H 8.527 8.527 8.203 0.324 RESID 40 (V): N 126.002 126.002 123.860 2.142 RESID 40 (V): HA 3.924 3.924 4.193 -0.269 RESID 40 (V): C 174.731 174.731 173.767 0.964 RESID 40 (V): CA 60.350 60.350 61.173 -0.823 RESID 40 (V): CB 34.365 34.365 35.995 -1.630 RESID 40 (V): H 9.388 9.388 9.104 0.284 RESID 41 (V): N 129.872 129.872 128.133 1.739 RESID 41 (V): HA 3.984 3.984 4.317 -0.333 RESID 41 (V): C 179.410 179.410 176.321 3.089 RESID 41 (V): CA 63.616 63.616 61.422 2.194 RESID 41 (V): CB 30.988 30.988 32.151 -1.163 RESID 41 (V): H 9.054 9.054 8.809 0.245 RESID 42 (L): N 130.076 130.076 128.516 1.560 RESID 42 (L): HA 3.954 3.954 4.193 -0.239 RESID 42 (L): C 176.121 176.121 178.386 -2.265 RESID 42 (L): CA 58.622 58.622 56.833 1.790 RESID 42 (L): CB 40.823 40.823 40.916 -0.093 RESID 42 (L): H 9.193 9.193 8.921 0.272 RESID 43 (S): N 109.703 109.703 111.542 -1.839 RESID 43 (S): HA 3.944 3.944 3.025 0.919 RESID 43 (S): C 175.455 175.455 174.973 0.482 RESID 43 (S): CA 59.442 59.442 60.706 -1.264 RESID 43 (S): CB 61.299 61.299 63.011 -1.712 RESID 43 (S): H 6.961 6.961 8.384 -1.423 RESID 44 (T): N 110.409 110.409 111.802 -1.393 RESID 44 (T): HA 4.519 4.519 4.209 0.310 RESID 44 (T): C 173.493 173.493 175.033 -1.540 RESID 44 (T): CA 62.076 62.076 62.561 -0.485 RESID 44 (T): CB 69.788 69.788 69.660 0.128 RESID 44 (T): H 7.657 7.657 7.564 0.093 RESID 45 (I): N 120.972 120.972 124.009 -3.037 RESID 45 (I): HA 4.325 4.325 4.031 0.294 RESID 45 (I): C 173.882 173.882 176.519 -2.637 RESID 45 (I): CA 58.040 58.040 61.636 -3.596 RESID 45 (I): CB 36.500 36.500 36.197 0.303 RESID 45 (I): H 7.089 7.089 7.743 -0.654 RESID 46 (D): N 126.759 126.759 128.276 -1.517 RESID 46 (D): HA 4.662 4.662 4.364 0.298 RESID 46 (D): C 175.424 175.424 175.806 -0.382 RESID 46 (D): CA 55.017 55.017 56.380 -1.363 RESID 46 (D): CB 44.583 44.583 41.950 2.632 RESID 46 (D): H 9.372 9.372 8.555 0.817 RESID 47 (K): N 111.663 111.663 114.392 -2.729 RESID 47 (K): HA 4.753 4.753 4.595 0.158 RESID 47 (K): C 172.574 172.574 174.193 -1.619 RESID 47 (K): CA 54.615 54.615 55.077 -0.462 RESID 47 (K): CB 36.196 36.196 35.783 0.413 RESID 47 (K): H 7.522 7.522 7.433 0.089 RESID 48 (L): N 123.295 123.295 121.142 2.153 RESID 48 (L): HA 5.143 5.143 4.774 0.369 RESID 48 (L): C 174.770 174.770 176.279 -1.509 RESID 48 (L): CA 52.936 52.936 54.042 -1.106 RESID 48 (L): CB 45.580 45.580 44.772 0.809 RESID 48 (L): H 8.938 8.938 8.450 0.488 RESID 49 (Q): N 120.979 120.979 120.825 0.154 RESID 49 (Q): HA 5.512 5.512 4.660 0.853 RESID 49 (Q): C 174.626 174.626 173.959 0.667 RESID 49 (Q): CA 53.631 53.631 54.791 -1.160 RESID 49 (Q): CB 34.089 34.089 33.365 0.723 RESID 49 (Q): H 9.246 9.246 8.621 0.625 RESID 50 (A): N 122.440 122.440 124.972 -2.532 RESID 50 (A): HA 5.808 5.808 4.648 1.160 RESID 50 (A): C 177.277 177.277 176.881 0.396 RESID 50 (A): CA 50.621 50.621 51.182 -0.561 RESID 50 (A): CB 24.523 24.523 21.541 2.982 RESID 50 (A): H 9.365 9.365 8.266 1.099 RESID 51 (T): N 114.289 114.289 116.801 -2.512 RESID 51 (T): HA 4.615 4.615 4.269 0.346 RESID 51 (T): CA 59.197 59.197 60.789 -1.592 RESID 51 (T): CB 67.937 67.937 67.617 0.320 RESID 51 (T): H 8.368 8.368 8.399 -0.031 RESID 52 (P): HA 4.531 4.531 4.296 0.235 RESID 52 (P): C 178.380 178.380 177.980 0.400 RESID 52 (P): CA 62.375 62.375 62.762 -0.387 RESID 52 (P): CB 32.640 32.640 32.199 0.441 RESID 53 (A): N 126.235 126.235 123.183 3.052 RESID 53 (A): HA 4.030 4.030 4.052 -0.022 RESID 53 (A): C 177.700 177.700 178.414 -0.714 RESID 53 (A): CA 54.795 54.795 54.534 0.261 RESID 53 (A): CB 18.019 18.019 18.712 -0.693 RESID 53 (A): H 9.122 9.122 8.490 0.632 RESID 54 (S): N 107.216 107.216 109.966 -2.750 RESID 54 (S): HA 4.238 4.238 4.364 -0.126 RESID 54 (S): C 174.957 174.957 175.243 -0.286 RESID 54 (S): CA 58.260 58.260 59.267 -1.007 RESID 54 (S): CB 63.120 63.120 63.367 -0.247 RESID 54 (S): H 7.620 7.620 7.825 -0.205 RESID 55 (S): N 117.523 117.523 118.756 -1.233 RESID 55 (S): HA 4.469 4.469 4.556 -0.087 RESID 55 (S): C 174.952 174.952 173.835 1.117 RESID 55 (S): CA 57.500 57.500 58.483 -0.983 RESID 55 (S): CB 63.801 63.801 63.517 0.284 RESID 55 (S): H 7.676 7.676 8.076 -0.400 RESID 56 (E): N 124.557 124.557 125.062 -0.505 RESID 56 (E): HA 4.179 4.179 4.025 0.154 RESID 56 (E): C 177.924 177.924 176.437 1.487 RESID 56 (E): CA 57.661 57.661 58.588 -0.927 RESID 56 (E): CB 29.829 29.829 30.008 -0.178 RESID 56 (E): H 8.844 8.844 8.590 0.254 RESID 57 (K): N 119.220 119.220 118.780 0.440 RESID 57 (K): HA 4.296 4.296 4.297 -0.001 RESID 57 (K): C 175.667 175.667 175.915 -0.248 RESID 57 (K): CA 55.855 55.855 55.127 0.728 RESID 57 (K): CB 33.855 33.855 31.887 1.968 RESID 57 (K): H 8.259 8.259 7.935 0.324 RESID 58 (M): N 123.270 123.270 125.575 -2.305 RESID 58 (M): HA 4.288 4.288 4.337 -0.049 RESID 58 (M): C 174.107 174.107 175.727 -1.620 RESID 58 (M): CA 55.067 55.067 56.227 -1.160 RESID 58 (M): CB 35.381 35.381 32.650 2.731 RESID 58 (M): H 8.811 8.811 8.864 -0.053 RESID 59 (M): N 120.490 120.490 122.930 -2.440 RESID 59 (M): HA 5.873 5.873 5.058 0.815 RESID 59 (M): C 174.459 174.459 173.878 0.581 RESID 59 (M): CA 54.903 54.903 55.231 -0.328 RESID 59 (M): CB 39.231 39.231 37.045 2.186 RESID 59 (M): H 8.395 8.395 9.170 -0.775 RESID 60 (L): N 118.105 118.105 121.872 -3.767 RESID 60 (L): HA 5.664 5.664 4.846 0.818 RESID 60 (L): C 175.664 175.664 175.288 0.376 RESID 60 (L): CA 53.128 53.128 53.666 -0.538 RESID 60 (L): CB 47.435 47.435 45.531 1.904 RESID 60 (L): H 9.103 9.103 9.280 -0.177 RESID 61 (R): N 120.757 120.757 121.271 -0.514 RESID 61 (R): HA 5.458 5.458 5.363 0.095 RESID 61 (R): C 173.515 173.515 174.341 -0.826 RESID 61 (R): CA 54.724 54.724 54.727 -0.003 RESID 61 (R): CB 35.132 35.132 33.610 1.522 RESID 61 (R): H 9.287 9.287 8.406 0.881 RESID 62 (L): N 127.139 127.139 123.688 3.451 RESID 62 (L): HA 5.029 5.029 4.845 0.184 RESID 62 (L): C 175.440 175.440 175.214 0.226 RESID 62 (L): CA 54.400 54.400 53.607 0.793 RESID 62 (L): CB 43.103 43.103 45.436 -2.333 RESID 62 (L): H 9.307 9.307 8.848 0.459 RESID 63 (I): N 123.292 123.292 126.320 -3.028 RESID 63 (I): HA 4.588 4.588 4.587 0.001 RESID 63 (I): C 176.319 176.319 176.322 -0.003 RESID 63 (I): CA 59.387 59.387 58.894 0.493 RESID 63 (I): CB 38.121 38.121 38.091 0.030 RESID 63 (I): H 8.891 8.891 8.788 0.103 RESID 64 (G): N 115.565 115.565 115.193 0.372 RESID 64 (G): C 172.551 172.551 172.789 -0.238 RESID 64 (G): CA 45.429 45.429 43.605 1.824 RESID 64 (G): H 9.356 9.356 8.474 0.882 RESID 65 (K): N 119.442 119.442 119.605 -0.163 RESID 65 (K): HA 4.295 4.295 4.204 0.091 RESID 65 (K): C 176.205 176.205 176.756 -0.551 RESID 65 (K): CA 56.588 56.588 56.907 -0.319 RESID 65 (K): CB 34.353 34.353 32.849 1.504 RESID 65 (K): H 8.361 8.361 8.320 0.041 RESID 66 (V): N 122.131 122.131 126.412 -4.281 RESID 66 (V): HA 4.086 4.086 4.265 -0.179 RESID 66 (V): C 175.265 175.265 174.739 0.526 RESID 66 (V): CA 62.063 62.063 61.549 0.514 RESID 66 (V): CB 33.264 33.264 33.548 -0.284 RESID 66 (V): H 8.637 8.637 8.635 0.002 RESID 67 (D): N 125.510 125.510 118.339 7.171 RESID 67 (D): HA 4.727 4.727 4.625 0.102 RESID 67 (D): C 176.708 176.708 174.868 1.840 RESID 67 (D): CA 53.140 53.140 54.734 -1.594 RESID 67 (D): CB 40.930 40.930 41.009 -0.079 RESID 67 (D): H 8.460 8.460 8.366 0.094 RESID 68 (E): N 124.449 124.449 123.462 0.987 RESID 68 (E): HA 4.088 4.088 4.539 -0.451 RESID 68 (E): C 177.451 177.451 176.150 1.301 RESID 68 (E): CA 57.855 57.855 56.397 1.458 RESID 68 (E): CB 29.677 29.677 29.829 -0.152 RESID 68 (E): H 8.752 8.752 8.696 0.056 RESID 69 (S): N 115.515 115.515 114.198 1.317 RESID 69 (S): HA 4.329 4.329 4.476 -0.147 RESID 69 (S): C 175.277 175.277 174.666 0.611 RESID 69 (S): CA 60.139 60.139 59.799 0.340 RESID 69 (S): CB 63.223 63.223 63.728 -0.505 RESID 69 (S): H 8.497 8.497 8.151 0.346 RESID 70 (K): N 121.733 121.733 119.305 2.428 RESID 70 (K): HA 4.410 4.410 4.480 -0.070 RESID 70 (K): C 177.124 177.124 176.120 1.004 RESID 70 (K): CA 55.324 55.324 55.919 -0.594 RESID 70 (K): H 7.689 7.689 7.901 -0.211 RESID 71 (K): N 121.012 121.012 118.179 2.833 RESID 71 (K): HA 4.407 4.407 3.889 0.518 RESID 71 (K): C 176.175 176.175 175.638 0.537 RESID 71 (K): CA 56.612 56.612 57.535 -0.923 RESID 71 (K): H 7.750 7.750 7.878 -0.128 RESID 72 (R): N 122.064 122.064 117.289 4.775 RESID 72 (R): HA 4.601 4.601 4.619 -0.018 RESID 72 (R): C 175.228 175.228 174.074 1.154 RESID 72 (R): CA 54.929 54.929 55.200 -0.271 RESID 72 (R): CB 32.325 32.325 31.633 0.692 RESID 72 (R): H 8.420 8.420 8.252 0.168 RESID 73 (K): N 121.217 121.217 117.885 3.332 RESID 73 (K): HA 4.933 4.933 4.793 0.140 RESID 73 (K): C 177.010 177.010 176.928 0.082 RESID 73 (K): CA 55.205 55.205 55.299 -0.094 RESID 73 (K): CB 34.680 34.680 33.389 1.291 RESID 73 (K): H 8.401 8.401 8.382 0.019 RESID 74 (D): N 122.025 122.025 120.037 1.988 RESID 74 (D): HA 4.710 4.710 4.733 -0.023 RESID 74 (D): C 177.475 177.475 176.134 1.341 RESID 74 (D): CA 52.756 52.756 53.634 -0.878 RESID 74 (D): CB 41.022 41.022 41.215 -0.193 RESID 74 (D): H 8.582 8.582 8.459 0.123 RESID 75 (N): N 116.228 116.228 116.332 -0.104 RESID 75 (N): HA 4.536 4.536 4.455 0.081 RESID 75 (N): C 175.999 175.999 174.827 1.172 RESID 75 (N): CA 54.853 54.853 54.759 0.094 RESID 75 (N): CB 38.132 38.132 37.078 1.054 RESID 75 (N): H 8.433 8.433 8.667 -0.234 RESID 76 (E): N 118.958 118.958 118.200 0.758 RESID 76 (E): HA 4.381 4.381 4.500 -0.119 RESID 76 (E): C 176.556 176.556 176.726 -0.170 RESID 76 (E): CA 56.163 56.163 56.328 -0.166 RESID 76 (E): H 8.162 8.162 8.418 -0.256 RESID 77 (G): N 108.062 108.062 108.206 -0.144 RESID 77 (G): C 174.247 174.247 172.900 1.347 RESID 77 (G): CA 45.210 45.210 44.628 0.582 RESID 77 (G): H 8.106 8.106 8.051 0.055 RESID 78 (N): N 119.929 119.929 118.218 1.711 RESID 78 (N): HA 4.746 4.746 4.822 -0.076 RESID 78 (N): C 175.035 175.035 173.993 1.042 RESID 78 (N): CA 52.795 52.795 52.344 0.451 RESID 78 (N): CB 38.945 38.945 39.989 -1.044 RESID 78 (N): H 8.569 8.569 8.205 0.364 RESID 79 (E): N 121.658 121.658 125.020 -3.362 RESID 79 (E): HA 4.481 4.481 4.130 0.351 RESID 79 (E): C 176.302 176.302 175.991 0.311 RESID 79 (E): CA 56.662 56.662 56.929 -0.267 RESID 79 (E): CB 30.643 30.643 28.839 1.804 RESID 79 (E): H 8.691 8.691 8.717 -0.026 RESID 80 (V): N 123.997 123.997 120.045 3.952 RESID 80 (V): HA 4.255 4.255 4.567 -0.312 RESID 80 (V): C 175.544 175.544 174.552 0.992 RESID 80 (V): CA 61.293 61.293 59.960 1.333 RESID 80 (V): CB 33.543 33.543 34.605 -1.062 RESID 80 (V): H 8.581 8.581 7.902 0.679 RESID 81 (V): N 126.545 126.545 119.083 7.462 RESID 81 (V): HA 4.426 4.426 4.431 -0.005 RESID 81 (V): CA 59.551 59.551 58.594 0.957 RESID 81 (V): CB 32.894 32.894 31.893 1.001 RESID 81 (V): H 8.407 8.407 8.188 0.219 RESID 82 (P): HA 4.432 4.432 4.409 0.023 RESID 82 (P): C 176.036 176.036 176.568 -0.532 RESID 82 (P): CA 62.565 62.565 62.671 -0.106 RESID 83 (K): N 121.727 121.727 124.568 -2.841 RESID 83 (K): HA 4.551 4.551 4.472 0.079 RESID 83 (K): CA 53.779 53.779 54.664 -0.885 RESID 83 (K): H 8.316 8.316 8.303 0.013 RESID 84 (P): HA 4.293 4.293 4.436 -0.143 RESID 84 (P): C 176.883 176.883 176.280 0.603 RESID 84 (P): CA 62.476 62.476 62.308 0.168 RESID 84 (P): CB 32.441 32.441 32.721 -0.280 RESID 85 (Q): N 121.423 121.423 120.701 0.722 RESID 85 (Q): HA 4.145 4.145 4.087 0.058 RESID 85 (Q): C 175.026 175.026 175.151 -0.125 RESID 85 (Q): CA 56.041 56.041 56.652 -0.611 RESID 85 (Q): CB 29.809 29.809 28.418 1.391 RESID 85 (Q): H 8.471 8.471 8.609 -0.138 RESID 86 (R): N 120.972 120.972 125.314 -4.342 RESID 86 (R): HA 5.187 5.187 4.839 0.348 RESID 86 (R): C 175.091 175.091 175.548 -0.457 RESID 86 (R): CA 54.392 54.392 54.543 -0.151 RESID 86 (R): CB 33.428 33.428 31.297 2.131 RESID 86 (R): H 8.265 8.265 8.446 -0.181 RESID 87 (H): N 120.390 120.390 124.862 -4.472 RESID 87 (H): HA 4.745 4.745 4.642 0.103 RESID 87 (H): C 173.730 173.730 173.645 0.085 RESID 87 (H): CA 54.207 54.207 54.534 -0.327 RESID 87 (H): CB 33.597 33.597 30.023 3.574 RESID 87 (H): H 8.590 8.590 8.979 -0.389 RESID 88 (M): N 126.611 126.611 125.565 1.046 RESID 88 (M): HA 5.320 5.320 4.427 0.893 RESID 88 (M): C 173.520 173.520 173.799 -0.279 RESID 88 (M): CA 54.782 54.782 55.350 -0.568 RESID 88 (M): CB 35.451 35.451 32.913 2.538 RESID 88 (M): H 8.716 8.716 8.617 0.099 RESID 89 (F): N 122.328 122.328 127.481 -5.153 RESID 89 (F): HA 5.210 5.210 5.618 -0.408 RESID 89 (F): C 174.448 174.448 175.370 -0.922 RESID 89 (F): CA 56.452 56.452 55.469 0.983 RESID 89 (F): CB 44.088 44.088 41.607 2.481 RESID 89 (F): H 8.989 8.989 9.139 -0.150 RESID 90 (S): N 116.094 116.094 119.649 -3.555 RESID 90 (S): HA 5.681 5.681 4.937 0.744 RESID 90 (S): C 173.094 173.094 173.691 -0.597 RESID 90 (S): CA 56.645 56.645 57.738 -1.093 RESID 90 (S): CB 64.824 64.824 63.835 0.989 RESID 90 (S): H 8.680 8.680 8.548 0.132 RESID 91 (F): N 120.812 120.812 123.447 -2.635 RESID 91 (F): HA 4.894 4.894 4.664 0.230 RESID 91 (F): C 174.500 174.500 175.887 -1.387 RESID 91 (F): CA 57.402 57.402 57.869 -0.467 RESID 91 (F): CB 43.327 43.327 40.999 2.328 RESID 91 (F): H 9.050 9.050 8.911 0.139 RESID 92 (N): N 115.876 115.876 118.300 -2.424 RESID 92 (N): HA 5.102 5.102 4.868 0.234 RESID 92 (N): C 174.901 174.901 173.866 1.035 RESID 92 (N): CA 52.207 52.207 53.220 -1.013 RESID 92 (N): CB 39.864 39.864 40.266 -0.402 RESID 92 (N): H 9.135 9.135 8.873 0.262 RESID 93 (N): N 118.335 118.335 117.430 0.905 RESID 93 (N): HA 4.901 4.901 4.928 -0.027 RESID 93 (N): C 174.579 174.579 175.093 -0.514 RESID 93 (N): CA 53.028 53.028 52.851 0.177 RESID 93 (N): CB 41.802 41.802 40.731 1.071 RESID 93 (N): H 7.271 7.271 8.113 -0.842 RESID 94 (R): N 129.027 129.027 121.095 7.932 RESID 94 (R): HA 3.865 3.865 4.352 -0.487 RESID 94 (R): C 176.782 176.782 177.514 -0.732 RESID 94 (R): CA 59.051 59.051 58.629 0.422 RESID 94 (R): H 9.334 9.334 8.731 0.603 RESID 95 (T): N 115.756 115.756 117.511 -1.755 RESID 95 (T): HA 4.028 4.028 4.126 -0.098 RESID 95 (T): C 176.742 176.742 176.610 0.132 RESID 95 (T): CA 66.325 66.325 65.768 0.557 RESID 95 (T): CB 68.281 68.281 68.615 -0.334 RESID 95 (T): H 8.000 8.000 7.841 0.159 RESID 96 (V): N 121.852 121.852 122.643 -0.791 RESID 96 (V): HA 3.796 3.796 3.822 -0.026 RESID 96 (V): C 177.587 177.587 177.331 0.256 RESID 96 (V): CA 65.958 65.958 66.263 -0.305 RESID 96 (V): CB 32.027 32.027 31.466 0.561 RESID 96 (V): H 7.609 7.609 8.172 -0.563 RESID 97 (M): N 117.469 117.469 116.457 1.012 RESID 97 (M): HA 2.337 2.337 4.300 -1.963 RESID 97 (M): C 177.257 177.257 177.974 -0.717 RESID 97 (M): H 7.337 7.337 7.751 -0.414 RESID 98 (D): N 118.162 118.162 120.283 -2.121 RESID 98 (D): HA 4.316 4.316 4.456 -0.140 RESID 98 (D): C 178.771 178.771 178.923 -0.152 RESID 98 (D): CA 57.554 57.554 57.282 0.272 RESID 98 (D): CB 39.779 39.779 40.812 -1.033 RESID 98 (D): H 8.729 8.729 7.994 0.735 RESID 99 (N): N 120.303 120.303 118.354 1.949 RESID 99 (N): HA 4.469 4.469 4.601 -0.132 RESID 99 (N): C 178.220 178.220 177.487 0.733 RESID 99 (N): CA 56.094 56.094 56.106 -0.012 RESID 99 (N): CB 38.372 38.372 39.014 -0.642 RESID 99 (N): H 8.104 8.104 7.944 0.160 RESID 100 (I): N 121.160 121.160 121.083 0.077 RESID 100 (I): HA 3.646 3.646 3.783 -0.137 RESID 100 (I): C 177.361 177.361 177.792 -0.431 RESID 100 (I): CA 62.746 62.746 64.854 -2.108 RESID 100 (I): CB 35.702 35.702 37.116 -1.414 RESID 100 (I): H 8.020 8.020 8.542 -0.522 RESID 101 (K): N 120.747 120.747 119.457 1.290 RESID 101 (K): HA 3.684 3.684 3.948 -0.264 RESID 101 (K): C 177.127 177.127 179.163 -2.036 RESID 101 (K): CA 60.160 60.160 59.953 0.207 RESID 101 (K): CB 32.997 32.997 32.297 0.700 RESID 101 (K): H 8.907 8.907 8.107 0.800 RESID 102 (M): N 116.126 116.126 115.820 0.306 RESID 102 (M): HA 4.245 4.245 4.591 -0.346 RESID 102 (M): C 178.941 178.941 178.452 0.489 RESID 102 (M): CA 58.367 58.367 57.550 0.817 RESID 102 (M): CB 32.055 32.055 32.599 -0.544 RESID 102 (M): H 8.002 8.002 7.558 0.444 RESID 103 (T): N 117.988 117.988 116.963 1.025 RESID 103 (T): HA 3.861 3.861 4.197 -0.336 RESID 103 (T): C 176.493 176.493 176.358 0.135 RESID 103 (T): CA 66.168 66.168 66.496 -0.328 RESID 103 (T): CB 67.923 67.923 69.375 -1.452 RESID 103 (T): H 7.694 7.694 8.286 -0.592 RESID 104 (L): N 119.248 119.248 121.601 -2.353 RESID 104 (L): HA 3.880 3.880 4.036 -0.156 RESID 104 (L): C 178.072 178.072 178.357 -0.285 RESID 104 (L): CA 58.046 58.046 58.407 -0.361 RESID 104 (L): CB 42.894 42.894 41.597 1.296 RESID 104 (L): H 8.530 8.530 8.787 -0.257 RESID 105 (Q): N 119.071 119.071 117.195 1.876 RESID 105 (Q): HA 3.968 3.968 3.836 0.132 RESID 105 (Q): C 178.675 178.675 178.248 0.427 RESID 105 (Q): CA 59.073 59.073 58.827 0.246 RESID 105 (Q): CB 27.968 27.968 27.780 0.188 RESID 105 (Q): H 8.623 8.623 7.805 0.818 RESID 106 (Q): N 117.946 117.946 119.268 -1.322 RESID 106 (Q): HA 4.039 4.039 4.065 -0.026 RESID 106 (Q): C 178.677 178.677 178.382 0.295 RESID 106 (Q): CA 58.715 58.715 58.497 0.218 RESID 106 (Q): CB 28.464 28.464 28.434 0.030 RESID 106 (Q): H 7.581 7.581 7.962 -0.381 RESID 107 (I): N 120.013 120.013 118.894 1.119 RESID 107 (I): HA 3.465 3.465 3.704 -0.239 RESID 107 (I): C 177.586 177.586 177.116 0.470 RESID 107 (I): CA 65.482 65.482 64.159 1.323 RESID 107 (I): CB 39.139 39.139 38.142 0.998 RESID 107 (I): H 7.801 7.801 7.982 -0.181 RESID 108 (I): N 117.686 117.686 120.754 -3.068 RESID 108 (I): HA 3.784 3.784 3.724 0.060 RESID 108 (I): C 179.171 179.171 178.475 0.696 RESID 108 (I): CA 65.603 65.603 63.339 2.264 RESID 108 (I): CB 38.241 38.241 36.693 1.548 RESID 108 (I): H 8.734 8.734 7.847 0.887 RESID 109 (S): N 114.198 114.198 115.084 -0.886 RESID 109 (S): HA 4.214 4.214 4.070 0.144 RESID 109 (S): C 176.381 176.381 176.570 -0.189 RESID 109 (S): CA 61.564 61.564 61.753 -0.189 RESID 109 (S): CB 62.831 62.831 62.485 0.346 RESID 109 (S): H 7.881 7.881 8.433 -0.552 RESID 110 (R): N 121.010 121.010 119.838 1.172 RESID 110 (R): HA 4.137 4.137 3.899 0.238 RESID 110 (R): C 178.636 178.636 177.690 0.946 RESID 110 (R): CA 58.376 58.376 58.628 -0.252 RESID 110 (R): CB 29.850 29.850 29.757 0.093 RESID 110 (R): H 7.550 7.550 7.620 -0.070 RESID 111 (Y): N 117.243 117.243 115.139 2.104 RESID 111 (Y): HA 4.795 4.795 4.574 0.221 RESID 111 (Y): C 176.218 176.218 177.111 -0.893 RESID 111 (Y): CA 57.574 57.574 58.555 -0.981 RESID 111 (Y): CB 37.492 37.492 38.163 -0.671 RESID 111 (Y): H 7.496 7.496 7.647 -0.151 RESID 112 (K): N 121.040 121.040 121.593 -0.553 RESID 112 (K): HA 4.334 4.334 4.040 0.294 RESID 112 (K): C 177.437 177.437 178.410 -0.973 RESID 112 (K): CA 57.630 57.630 59.564 -1.934 RESID 112 (K): CB 32.590 32.590 32.228 0.362 RESID 112 (K): H 7.755 7.755 7.397 0.358 RESID 113 (D): N 120.593 120.593 118.331 2.262 RESID 113 (D): HA 4.637 4.637 4.442 0.195 RESID 113 (D): C 176.587 176.587 177.908 -1.321 RESID 113 (D): CB 41.093 41.093 40.534 0.559 RESID 113 (D): H 8.246 8.246 7.948 0.298 RESID 114 (A): N 123.721 123.721 121.699 2.022 RESID 114 (A): HA 4.349 4.349 4.205 0.144 RESID 114 (A): C 178.004 178.004 178.275 -0.271 RESID 114 (A): CA 52.886 52.886 52.981 -0.095 RESID 114 (A): CB 19.265 19.265 19.472 -0.207 RESID 114 (A): H 8.038 8.038 7.880 0.158 N HA C CA CB H RESID 3 (H): ----- -0.098 0.657 1.572 2.736 ----- RESID 4 (S): -1.899 0.480 0.705 -1.364 0.486 0.052 RESID 5 (G): -0.851 ----- -1.236 0.699 ----- -0.413 RESID 6 (A): 2.345 0.296 0.567 0.360 0.383 0.256 RESID 7 (A): -6.249 0.200 0.704 1.895 2.472 0.441 RESID 8 (I): 5.338 -0.091 0.913 -1.321 -1.499 1.349 RESID 9 (F): 3.556 -0.380 -0.433 0.012 -1.975 -0.720 RESID 10 (E): 0.006 -0.291 -0.222 -0.505 -0.626 -0.162 RESID 11 (K): -6.055 -0.521 0.452 1.179 -0.872 -0.337 RESID 12 (V): 3.239 0.055 0.769 1.399 -0.695 0.512 RESID 13 (S): -0.389 -0.236 1.337 1.452 -0.397 0.213 RESID 14 (G): 0.282 ----- 0.407 2.411 ----- -1.249 RESID 15 (I): 3.712 0.450 1.242 -0.118 1.866 0.834 RESID 16 (I): -1.020 0.517 -0.573 -0.276 2.188 0.180 RESID 17 (A): -3.203 0.250 1.683 1.175 -0.116 0.216 RESID 18 (I): -1.786 0.317 -1.543 -0.667 0.900 0.327 RESID 19 (N): 1.002 0.250 -0.392 -0.908 0.772 0.330 RESID 20 (E): -2.438 0.377 -0.304 -1.079 1.206 0.526 RESID 21 (D): 2.198 -0.059 -0.442 0.691 -0.867 0.465 RESID 22 (V): -3.418 -0.033 -2.991 -1.173 1.332 -0.451 RESID 23 (S): -0.426 0.095 ----- -7.377 2.038 -0.700 RESID 24 (P): ----- 0.082 -0.652 -0.554 2.764 ----- RESID 25 (A): 2.822 0.336 -0.431 -0.197 2.047 -0.042 RESID 26 (E): -6.568 0.080 -0.529 -0.286 1.237 -0.224 RESID 27 (L): 2.170 0.222 -0.056 -0.453 0.701 -0.416 RESID 28 (T): -2.470 0.459 -0.571 -1.566 1.977 0.224 RESID 29 (W): -2.748 0.222 -0.750 -0.103 1.147 -0.007 RESID 30 (R): -3.656 0.317 -1.193 -0.120 2.916 -1.524 RESID 31 (S): -1.805 0.499 1.042 -0.668 0.582 -0.346 RESID 32 (T): 4.033 -0.240 0.241 1.265 -0.203 0.204 RESID 33 (D): -3.666 0.116 -0.457 0.240 ----- 0.365 RESID 34 (G): 0.314 ----- -0.579 0.301 ----- -0.518 RESID 35 (D): -1.219 -0.304 -0.181 0.194 -1.177 -0.048 RESID 36 (K): -0.326 0.189 0.163 -0.148 0.687 0.226 RESID 37 (V): -0.485 0.087 -0.061 -0.806 0.370 -0.083 RESID 38 (H): -2.662 0.149 -0.568 0.386 1.728 0.221 RESID 39 (T): 2.627 0.036 -0.340 0.479 0.589 0.324 RESID 40 (V): 2.142 -0.269 0.964 -0.823 -1.630 0.284 RESID 41 (V): 1.739 -0.333 3.089 2.194 -1.163 0.245 RESID 42 (L): 1.560 -0.239 -2.265 1.790 -0.093 0.272 RESID 43 (S): -1.839 0.919 0.482 -1.264 -1.712 -1.423 RESID 44 (T): -1.393 0.310 -1.540 -0.485 0.128 0.093 RESID 45 (I): -3.037 0.294 -2.637 -3.596 0.303 -0.654 RESID 46 (D): -1.517 0.298 -0.382 -1.363 2.632 0.817 RESID 47 (K): -2.729 0.158 -1.619 -0.462 0.413 0.089 RESID 48 (L): 2.153 0.369 -1.509 -1.106 0.809 0.488 RESID 49 (Q): 0.154 0.853 0.667 -1.160 0.723 0.625 RESID 50 (A): -2.532 1.160 0.396 -0.561 2.982 1.099 RESID 51 (T): -2.512 0.346 ----- -1.592 0.320 -0.031 RESID 52 (P): ----- 0.235 0.400 -0.387 0.441 ----- RESID 53 (A): 3.052 -0.022 -0.714 0.261 -0.693 0.632 RESID 54 (S): -2.750 -0.126 -0.286 -1.007 -0.247 -0.205 RESID 55 (S): -1.233 -0.087 1.117 -0.983 0.284 -0.400 RESID 56 (E): -0.505 0.154 1.487 -0.927 -0.178 0.254 RESID 57 (K): 0.440 -0.001 -0.248 0.728 1.968 0.324 RESID 58 (M): -2.305 -0.049 -1.620 -1.160 2.731 -0.053 RESID 59 (M): -2.440 0.815 0.581 -0.328 2.186 -0.775 RESID 60 (L): -3.767 0.818 0.376 -0.538 1.904 -0.177 RESID 61 (R): -0.514 0.095 -0.826 -0.003 1.522 0.881 RESID 62 (L): 3.451 0.184 0.226 0.793 -2.333 0.459 RESID 63 (I): -3.028 0.001 -0.003 0.493 0.030 0.103 RESID 64 (G): 0.372 ----- -0.238 1.824 ----- 0.882 RESID 65 (K): -0.163 0.091 -0.551 -0.319 1.504 0.041 RESID 66 (V): -4.281 -0.179 0.526 0.514 -0.284 0.002 RESID 67 (D): 7.171 0.102 1.840 -1.594 -0.079 0.094 RESID 68 (E): 0.987 -0.451 1.301 1.458 -0.152 0.056 RESID 69 (S): 1.317 -0.147 0.611 0.340 -0.505 0.346 RESID 70 (K): 2.428 -0.070 1.004 -0.594 ----- -0.211 RESID 71 (K): 2.833 0.518 0.537 -0.923 ----- -0.128 RESID 72 (R): 4.775 -0.018 1.154 -0.271 0.692 0.168 RESID 73 (K): 3.332 0.140 0.082 -0.094 1.291 0.019 RESID 74 (D): 1.988 -0.023 1.341 -0.878 -0.193 0.123 RESID 75 (N): -0.104 0.081 1.172 0.094 1.054 -0.234 RESID 76 (E): 0.758 -0.119 -0.170 -0.166 ----- -0.256 RESID 77 (G): -0.144 ----- 1.347 0.582 ----- 0.055 RESID 78 (N): 1.711 -0.076 1.042 0.451 -1.044 0.364 RESID 79 (E): -3.362 0.351 0.311 -0.267 1.804 -0.026 RESID 80 (V): 3.952 -0.312 0.992 1.333 -1.062 0.679 RESID 81 (V): 7.462 -0.005 ----- 0.957 1.001 0.219 RESID 82 (P): ----- 0.023 -0.532 -0.106 ----- ----- RESID 83 (K): -2.841 0.079 ----- -0.885 ----- 0.013 RESID 84 (P): ----- -0.143 0.603 0.168 -0.280 ----- RESID 85 (Q): 0.722 0.058 -0.125 -0.611 1.391 -0.138 RESID 86 (R): -4.342 0.348 -0.457 -0.151 2.131 -0.181 RESID 87 (H): -4.472 0.103 0.085 -0.327 3.574 -0.389 RESID 88 (M): 1.046 0.893 -0.279 -0.568 2.538 0.099 RESID 89 (F): -5.153 -0.408 -0.922 0.983 2.481 -0.150 RESID 90 (S): -3.555 0.744 -0.597 -1.093 0.989 0.132 RESID 91 (F): -2.635 0.230 -1.387 -0.467 2.328 0.139 RESID 92 (N): -2.424 0.234 1.035 -1.013 -0.402 0.262 RESID 93 (N): 0.905 -0.027 -0.514 0.177 1.071 -0.842 RESID 94 (R): 7.932 -0.487 -0.732 0.422 ----- 0.603 RESID 95 (T): -1.755 -0.098 0.132 0.557 -0.334 0.159 RESID 96 (V): -0.791 -0.026 0.256 -0.305 0.561 -0.563 RESID 97 (M): 1.012 -1.963 -0.717 ----- ----- -0.414 RESID 98 (D): -2.121 -0.140 -0.152 0.272 -1.033 0.735 RESID 99 (N): 1.949 -0.132 0.733 -0.012 -0.642 0.160 RESID 100 (I): 0.077 -0.137 -0.431 -2.108 -1.414 -0.522 RESID 101 (K): 1.290 -0.264 -2.036 0.207 0.700 0.800 RESID 102 (M): 0.306 -0.346 0.489 0.817 -0.544 0.444 RESID 103 (T): 1.025 -0.336 0.135 -0.328 -1.452 -0.592 RESID 104 (L): -2.353 -0.156 -0.285 -0.361 1.296 -0.257 RESID 105 (Q): 1.876 0.132 0.427 0.246 0.188 0.818 RESID 106 (Q): -1.322 -0.026 0.295 0.218 0.030 -0.381 RESID 107 (I): 1.119 -0.239 0.470 1.323 0.998 -0.181 RESID 108 (I): -3.068 0.060 0.696 2.264 1.548 0.887 RESID 109 (S): -0.886 0.144 -0.189 -0.189 0.346 -0.552 RESID 110 (R): 1.172 0.238 0.946 -0.252 0.093 -0.070 RESID 111 (Y): 2.104 0.221 -0.893 -0.981 -0.671 -0.151 RESID 112 (K): -0.553 0.294 -0.973 -1.934 0.362 0.358 RESID 113 (D): 2.262 0.195 -1.321 ----- 0.559 0.298 RESID 114 (A): 2.022 0.144 -0.271 -0.095 -0.207 0.158 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 108 Average Difference: 0.197 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 118 Average Difference: -0.080 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 108 Average Difference: 0.016 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 111 Average Difference: 0.153 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 100 Average Difference: -0.561 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 108 Average Difference: -0.052 +/- 0.490 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 116.428 -3.011 RESID 2 (S): HA 4.355 4.355 4.625 -0.270 RESID 2 (S): CA 58.647 58.647 59.211 -0.564 RESID 2 (S): CB 63.504 63.504 64.309 -0.805 RESID 2 (S): H 8.096 8.096 8.619 -0.523 RESID 3 (H): HA 4.677 4.677 4.805 -0.128 RESID 3 (H): C 173.601 173.601 173.756 -0.155 RESID 3 (H): CA 56.229 56.229 53.816 2.413 RESID 3 (H): CB 31.323 31.323 28.499 2.824 RESID 4 (S): N 113.555 113.555 114.961 -1.406 RESID 4 (S): HA 5.483 5.483 5.141 0.342 RESID 4 (S): C 173.624 173.624 173.272 0.352 RESID 4 (S): CA 56.904 56.904 58.156 -1.252 RESID 4 (S): CB 65.900 65.900 66.717 -0.817 RESID 4 (S): H 7.865 7.865 7.848 0.017 RESID 5 (G): N 107.050 107.050 109.044 -1.994 RESID 5 (G): C 170.915 170.915 171.944 -1.029 RESID 5 (G): CA 45.417 45.417 44.658 0.759 RESID 5 (G): H 8.370 8.370 8.863 -0.493 RESID 6 (A): N 125.347 125.347 123.670 1.677 RESID 6 (A): HA 4.953 4.953 4.625 0.328 RESID 6 (A): C 176.816 176.816 176.066 0.750 RESID 6 (A): CA 52.605 52.605 52.217 0.388 RESID 6 (A): CB 19.373 19.373 18.973 0.400 RESID 6 (A): H 8.671 8.671 8.444 0.227 RESID 7 (A): N 120.077 120.077 125.987 -5.910 RESID 7 (A): HA 4.662 4.662 4.464 0.198 RESID 7 (A): C 176.697 176.697 176.000 0.697 RESID 7 (A): CA 51.668 51.668 49.792 1.876 RESID 7 (A): CB 24.048 24.048 21.439 2.609 RESID 7 (A): H 8.391 8.391 7.926 0.465 RESID 8 (I): N 125.517 125.517 120.256 5.261 RESID 8 (I): HA 4.987 4.987 4.963 0.024 RESID 8 (I): C 175.327 175.327 174.348 0.979 RESID 8 (I): CA 59.844 59.844 61.089 -1.245 RESID 8 (I): CB 39.589 39.589 41.126 -1.537 RESID 8 (I): H 9.383 9.383 8.017 1.366 RESID 9 (F): N 128.853 128.853 124.525 4.328 RESID 9 (F): HA 4.317 4.317 4.730 -0.413 RESID 9 (F): C 173.920 173.920 174.498 -0.578 RESID 9 (F): CA 56.118 56.118 56.162 -0.044 RESID 9 (F): CB 39.825 39.825 42.483 -2.658 RESID 9 (F): H 8.467 8.467 9.273 -0.806 RESID 10 (E): N 126.396 126.396 125.624 0.772 RESID 10 (E): HA 3.202 3.202 3.564 -0.362 RESID 10 (E): C 175.226 175.226 175.640 -0.414 RESID 10 (E): CA 56.680 56.680 57.375 -0.695 RESID 10 (E): CB 26.695 26.695 28.170 -1.475 RESID 10 (E): H 8.769 8.769 8.633 0.136 RESID 11 (K): N 105.585 105.585 111.817 -6.232 RESID 11 (K): HA 3.402 3.402 3.947 -0.545 RESID 11 (K): C 175.596 175.596 175.274 0.322 RESID 11 (K): CA 58.448 58.448 57.379 1.069 RESID 11 (K): CB 30.134 30.134 31.506 -1.372 RESID 11 (K): H 7.931 7.931 8.222 -0.291 RESID 12 (V): N 123.819 123.819 121.366 2.453 RESID 12 (V): HA 4.417 4.417 4.425 -0.008 RESID 12 (V): C 175.188 175.188 174.613 0.575 RESID 12 (V): CA 61.685 61.685 60.323 1.362 RESID 12 (V): CB 34.179 34.179 34.295 -0.116 RESID 12 (V): H 7.954 7.954 8.097 -0.143 RESID 13 (S): N 121.981 121.981 123.465 -1.484 RESID 13 (S): HA 4.624 4.624 4.783 -0.159 RESID 13 (S): C 175.408 175.408 173.968 1.440 RESID 13 (S): CA 59.766 59.766 58.714 1.052 RESID 13 (S): CB 63.591 63.591 63.873 -0.282 RESID 13 (S): H 8.895 8.895 8.791 0.104 RESID 14 (G): N 113.215 113.215 111.952 1.263 RESID 14 (G): C 172.790 172.790 172.368 0.422 RESID 14 (G): CA 46.537 46.537 44.609 1.928 RESID 14 (G): H 8.287 8.287 9.310 -1.023 RESID 15 (I): N 123.244 123.244 119.650 3.594 RESID 15 (I): HA 4.820 4.820 4.379 0.441 RESID 15 (I): C 175.417 175.417 174.090 1.327 RESID 15 (I): CA 59.303 59.303 59.560 -0.257 RESID 15 (I): CB 41.796 41.796 40.224 1.571 RESID 15 (I): H 8.330 8.330 7.603 0.727 RESID 16 (I): N 127.640 127.640 128.640 -1.000 RESID 16 (I): HA 4.967 4.967 4.296 0.671 RESID 16 (I): C 173.248 173.248 173.728 -0.480 RESID 16 (I): CA 59.812 59.812 60.068 -0.256 RESID 16 (I): CB 41.723 41.723 39.210 2.513 RESID 16 (I): H 9.438 9.438 9.239 0.199 RESID 17 (A): N 127.760 127.760 130.881 -3.121 RESID 17 (A): HA 5.105 5.105 4.889 0.216 RESID 17 (A): C 177.510 177.510 175.575 1.935 RESID 17 (A): CA 51.445 51.445 50.078 1.367 RESID 17 (A): CB 22.161 22.161 22.516 -0.355 RESID 17 (A): H 8.968 8.968 8.613 0.355 RESID 18 (I): N 122.269 122.269 123.024 -0.755 RESID 18 (I): HA 4.591 4.591 4.371 0.220 RESID 18 (I): C 174.334 174.334 175.649 -1.315 RESID 18 (I): CA 60.656 60.656 60.730 -0.074 RESID 18 (I): CB 39.064 39.064 38.298 0.766 RESID 18 (I): H 8.665 8.665 8.443 0.222 RESID 19 (N): N 127.568 127.568 127.357 0.211 RESID 19 (N): HA 5.080 5.080 4.736 0.344 RESID 19 (N): C 174.784 174.784 175.128 -0.344 RESID 19 (N): CA 51.638 51.638 52.207 -0.569 RESID 19 (N): CB 39.591 39.591 38.400 1.191 RESID 19 (N): H 9.378 9.378 8.965 0.413 RESID 20 (E): N 121.587 121.587 124.214 -2.627 RESID 20 (E): HA 4.703 4.703 4.490 0.213 RESID 20 (E): C 176.152 176.152 175.799 0.353 RESID 20 (E): CA 55.891 55.891 56.748 -0.857 RESID 20 (E): CB 30.867 30.867 29.641 1.226 RESID 20 (E): H 9.046 9.046 8.253 0.793 RESID 21 (D): N 121.077 121.077 118.261 2.816 RESID 21 (D): HA 4.619 4.619 4.757 -0.138 RESID 21 (D): C 175.688 175.688 175.982 -0.294 RESID 21 (D): CA 55.512 55.512 54.883 0.629 RESID 21 (D): CB 40.476 40.476 41.519 -1.043 RESID 21 (D): H 8.724 8.724 8.284 0.440 RESID 22 (V): N 113.035 113.035 117.759 -4.724 RESID 22 (V): HA 4.318 4.318 4.544 -0.226 RESID 22 (V): C 173.445 173.445 176.083 -2.638 RESID 22 (V): CA 59.049 59.049 60.404 -1.355 RESID 22 (V): CB 34.022 34.022 33.352 0.670 RESID 22 (V): H 6.844 6.844 7.336 -0.492 RESID 23 (S): N 114.945 114.945 115.570 -0.625 RESID 23 (S): HA 4.735 4.735 4.526 0.209 RESID 23 (S): CA 53.765 53.765 60.193 -6.428 RESID 23 (S): CB 64.743 64.743 62.270 2.473 RESID 23 (S): H 8.046 8.046 8.441 -0.395 RESID 24 (P): HA 4.768 4.768 4.627 0.141 RESID 24 (P): C 174.807 174.807 175.631 -0.824 RESID 24 (P): CA 62.760 62.760 61.898 0.862 RESID 24 (P): CB 34.741 34.741 31.906 2.835 RESID 25 (A): N 120.415 120.415 128.851 -8.436 RESID 25 (A): HA 4.515 4.515 4.378 0.137 RESID 25 (A): C 175.790 175.790 177.091 -1.301 RESID 25 (A): CA 52.533 52.533 52.824 -0.291 RESID 25 (A): CB 20.582 20.582 19.285 1.297 RESID 25 (A): H 7.979 7.979 8.516 -0.537 RESID 26 (E): N 115.395 115.395 122.953 -7.558 RESID 26 (E): HA 5.039 5.039 5.025 0.014 RESID 26 (E): C 174.619 174.619 175.175 -0.556 RESID 26 (E): CA 54.029 54.029 54.215 -0.186 RESID 26 (E): CB 34.616 34.616 33.453 1.163 RESID 26 (E): H 7.851 7.851 8.173 -0.322 RESID 27 (L): N 124.661 124.661 122.643 2.018 RESID 27 (L): HA 5.026 5.026 4.830 0.196 RESID 27 (L): C 174.740 174.740 174.975 -0.235 RESID 27 (L): CA 53.781 53.781 54.182 -0.401 RESID 27 (L): CB 45.609 45.609 44.777 0.832 RESID 27 (L): H 8.898 8.898 9.326 -0.428 RESID 28 (T): N 121.731 121.731 124.493 -2.762 RESID 28 (T): HA 5.207 5.207 4.965 0.242 RESID 28 (T): C 172.661 172.661 173.461 -0.800 RESID 28 (T): CA 61.178 61.178 61.888 -0.710 RESID 28 (T): CB 71.422 71.422 69.530 1.892 RESID 28 (T): H 9.283 9.283 9.179 0.104 RESID 29 (W): N 128.950 128.950 131.488 -2.538 RESID 29 (W): HA 5.431 5.431 5.044 0.387 RESID 29 (W): C 173.939 173.939 174.419 -0.480 RESID 29 (W): CA 55.782 55.782 56.057 -0.275 RESID 29 (W): CB 32.177 32.177 30.249 1.928 RESID 29 (W): H 9.399 9.399 9.482 -0.083 RESID 30 (R): N 126.402 126.402 130.216 -3.814 RESID 30 (R): HA 4.829 4.829 4.317 0.512 RESID 30 (R): C 174.751 174.751 175.751 -1.000 RESID 30 (R): CA 53.389 53.389 54.089 -0.700 RESID 30 (R): CB 33.818 33.818 31.530 2.288 RESID 30 (R): H 7.613 7.613 9.096 -1.483 RESID 31 (S): N 118.353 118.353 119.718 -1.365 RESID 31 (S): HA 4.138 4.138 3.694 0.444 RESID 31 (S): C 176.426 176.426 175.217 1.209 RESID 31 (S): CA 58.013 58.013 58.876 -0.863 RESID 31 (S): CB 64.081 64.081 63.495 0.586 RESID 31 (S): H 8.086 8.086 8.195 -0.109 RESID 32 (T): N 119.213 119.213 116.313 2.900 RESID 32 (T): HA 3.856 3.856 4.202 -0.346 RESID 32 (T): C 175.664 175.664 175.566 0.098 RESID 32 (T): CA 66.142 66.142 64.808 1.334 RESID 32 (T): CB 68.446 68.446 68.958 -0.512 RESID 32 (T): H 8.556 8.556 8.370 0.186 RESID 33 (D): N 117.260 117.260 119.602 -2.342 RESID 33 (D): HA 4.627 4.627 4.633 -0.006 RESID 33 (D): C 177.098 177.098 177.197 -0.099 RESID 33 (D): CA 54.367 54.367 54.915 -0.548 RESID 33 (D): H 8.236 8.236 7.835 0.401 RESID 34 (G): N 109.136 109.136 107.629 1.507 RESID 34 (G): C 173.778 173.778 174.752 -0.974 RESID 34 (G): CA 45.399 45.399 44.988 0.411 RESID 34 (G): H 7.935 7.935 8.131 -0.196 RESID 35 (D): N 117.913 117.913 119.880 -1.967 RESID 35 (D): HA 4.530 4.530 4.646 -0.116 RESID 35 (D): C 175.403 175.403 176.072 -0.669 RESID 35 (D): CA 54.811 54.811 55.325 -0.514 RESID 35 (D): CB 41.042 41.042 41.830 -0.788 RESID 35 (D): H 8.271 8.271 8.184 0.087 RESID 36 (K): N 120.335 120.335 119.738 0.597 RESID 36 (K): HA 4.907 4.907 4.752 0.155 RESID 36 (K): C 174.651 174.651 174.222 0.429 RESID 36 (K): CA 55.407 55.407 55.224 0.183 RESID 36 (K): CB 35.834 35.834 35.945 -0.111 RESID 36 (K): H 7.769 7.769 7.576 0.193 RESID 37 (V): N 121.484 121.484 121.880 -0.396 RESID 37 (V): HA 5.315 5.315 5.054 0.261 RESID 37 (V): C 175.069 175.069 174.882 0.187 RESID 37 (V): CA 60.098 60.098 59.592 0.506 RESID 37 (V): CB 36.058 36.058 35.256 0.802 RESID 37 (V): H 8.582 8.582 8.605 -0.023 RESID 38 (H): N 125.660 125.660 123.770 1.890 RESID 38 (H): HA 5.084 5.084 4.886 0.198 RESID 38 (H): C 173.268 173.268 173.041 0.227 RESID 38 (H): CA 56.068 56.068 56.064 0.004 RESID 38 (H): CB 34.088 34.088 34.301 -0.213 RESID 38 (H): H 9.621 9.621 8.984 0.637 RESID 39 (T): N 124.752 124.752 120.612 4.140 RESID 39 (T): HA 5.139 5.139 5.125 0.014 RESID 39 (T): C 173.208 173.208 172.824 0.384 RESID 39 (T): CA 61.518 61.518 61.128 0.390 RESID 39 (T): CB 70.665 70.665 71.079 -0.414 RESID 39 (T): H 8.527 8.527 7.838 0.689 RESID 40 (V): N 126.002 126.002 125.338 0.664 RESID 40 (V): HA 3.924 3.924 4.334 -0.410 RESID 40 (V): C 174.731 174.731 173.790 0.941 RESID 40 (V): CA 60.350 60.350 60.752 -0.402 RESID 40 (V): CB 34.365 34.365 36.249 -1.884 RESID 40 (V): H 9.388 9.388 9.146 0.242 RESID 41 (V): N 129.872 129.872 128.307 1.565 RESID 41 (V): HA 3.984 3.984 4.217 -0.233 RESID 41 (V): C 179.410 179.410 176.664 2.746 RESID 41 (V): CA 63.616 63.616 61.791 1.825 RESID 41 (V): CB 30.988 30.988 31.869 -0.880 RESID 41 (V): H 9.054 9.054 8.814 0.240 RESID 42 (L): N 130.076 130.076 128.501 1.575 RESID 42 (L): HA 3.954 3.954 4.164 -0.210 RESID 42 (L): C 176.121 176.121 178.384 -2.263 RESID 42 (L): CA 58.622 58.622 57.153 1.469 RESID 42 (L): CB 40.823 40.823 40.795 0.028 RESID 42 (L): H 9.193 9.193 8.189 1.004 RESID 43 (S): N 109.703 109.703 111.916 -2.213 RESID 43 (S): HA 3.944 3.944 2.481 1.463 RESID 43 (S): C 175.455 175.455 175.740 -0.285 RESID 43 (S): CA 59.442 59.442 60.321 -0.879 RESID 43 (S): CB 61.299 61.299 62.578 -1.279 RESID 43 (S): H 6.961 6.961 8.411 -1.450 RESID 44 (T): N 110.409 110.409 114.968 -4.559 RESID 44 (T): HA 4.519 4.519 4.224 0.295 RESID 44 (T): C 173.493 173.493 175.299 -1.806 RESID 44 (T): CA 62.076 62.076 63.259 -1.183 RESID 44 (T): CB 69.788 69.788 69.749 0.039 RESID 44 (T): H 7.657 7.657 7.811 -0.154 RESID 45 (I): N 120.972 120.972 125.135 -4.163 RESID 45 (I): HA 4.325 4.325 4.252 0.073 RESID 45 (I): C 173.882 173.882 176.319 -2.437 RESID 45 (I): CA 58.040 58.040 62.182 -4.142 RESID 45 (I): CB 36.500 36.500 36.284 0.216 RESID 45 (I): H 7.089 7.089 7.731 -0.642 RESID 46 (D): N 126.759 126.759 127.074 -0.315 RESID 46 (D): HA 4.662 4.662 4.473 0.189 RESID 46 (D): C 175.424 175.424 175.789 -0.365 RESID 46 (D): CA 55.017 55.017 55.743 -0.727 RESID 46 (D): CB 44.583 44.583 41.600 2.983 RESID 46 (D): H 9.372 9.372 8.787 0.585 RESID 47 (K): N 111.663 111.663 113.388 -1.725 RESID 47 (K): HA 4.753 4.753 4.445 0.308 RESID 47 (K): C 172.574 172.574 173.639 -1.065 RESID 47 (K): CA 54.615 54.615 55.476 -0.861 RESID 47 (K): CB 36.196 36.196 33.722 2.474 RESID 47 (K): H 7.522 7.522 7.237 0.285 RESID 48 (L): N 123.295 123.295 120.784 2.511 RESID 48 (L): HA 5.143 5.143 4.887 0.256 RESID 48 (L): C 174.770 174.770 176.513 -1.743 RESID 48 (L): CA 52.936 52.936 54.059 -1.123 RESID 48 (L): CB 45.580 45.580 44.731 0.849 RESID 48 (L): H 8.938 8.938 8.482 0.456 RESID 49 (Q): N 120.979 120.979 119.798 1.181 RESID 49 (Q): HA 5.512 5.512 4.619 0.893 RESID 49 (Q): C 174.626 174.626 173.906 0.720 RESID 49 (Q): CA 53.631 53.631 55.239 -1.608 RESID 49 (Q): CB 34.089 34.089 33.244 0.845 RESID 49 (Q): H 9.246 9.246 8.551 0.695 RESID 50 (A): N 122.440 122.440 125.928 -3.488 RESID 50 (A): HA 5.808 5.808 4.696 1.112 RESID 50 (A): C 177.277 177.277 176.521 0.756 RESID 50 (A): CA 50.621 50.621 51.059 -0.438 RESID 50 (A): CB 24.523 24.523 22.030 2.493 RESID 50 (A): H 9.365 9.365 8.386 0.979 RESID 51 (T): N 114.289 114.289 116.457 -2.168 RESID 51 (T): HA 4.615 4.615 4.590 0.025 RESID 51 (T): CA 59.197 59.197 59.917 -0.720 RESID 51 (T): CB 67.937 67.937 68.343 -0.406 RESID 51 (T): H 8.368 8.368 8.164 0.204 RESID 52 (P): HA 4.531 4.531 4.280 0.251 RESID 52 (P): C 178.380 178.380 178.104 0.276 RESID 52 (P): CA 62.375 62.375 62.864 -0.489 RESID 52 (P): CB 32.640 32.640 32.026 0.614 RESID 53 (A): N 126.235 126.235 122.809 3.426 RESID 53 (A): HA 4.030 4.030 4.075 -0.045 RESID 53 (A): C 177.700 177.700 178.920 -1.220 RESID 53 (A): CA 54.795 54.795 54.391 0.404 RESID 53 (A): CB 18.019 18.019 18.519 -0.500 RESID 53 (A): H 9.122 9.122 8.476 0.646 RESID 54 (S): N 107.216 107.216 111.990 -4.774 RESID 54 (S): HA 4.238 4.238 4.357 -0.119 RESID 54 (S): C 174.957 174.957 174.800 0.157 RESID 54 (S): CA 58.260 58.260 59.847 -1.587 RESID 54 (S): CB 63.120 63.120 63.284 -0.164 RESID 54 (S): H 7.620 7.620 7.994 -0.374 RESID 55 (S): N 117.523 117.523 116.924 0.599 RESID 55 (S): HA 4.469 4.469 4.518 -0.049 RESID 55 (S): C 174.952 174.952 173.587 1.365 RESID 55 (S): CA 57.500 57.500 58.264 -0.764 RESID 55 (S): CB 63.801 63.801 63.918 -0.117 RESID 55 (S): H 7.676 7.676 8.031 -0.355 RESID 56 (E): N 124.557 124.557 125.994 -1.437 RESID 56 (E): HA 4.179 4.179 4.059 0.120 RESID 56 (E): C 177.924 177.924 176.176 1.748 RESID 56 (E): CA 57.661 57.661 58.326 -0.665 RESID 56 (E): CB 29.829 29.829 29.941 -0.112 RESID 56 (E): H 8.844 8.844 8.786 0.058 RESID 57 (K): N 119.220 119.220 119.111 0.109 RESID 57 (K): HA 4.296 4.296 4.433 -0.137 RESID 57 (K): C 175.667 175.667 175.619 0.048 RESID 57 (K): CA 55.855 55.855 54.469 1.385 RESID 57 (K): CB 33.855 33.855 31.869 1.986 RESID 57 (K): H 8.259 8.259 7.901 0.358 RESID 58 (M): N 123.270 123.270 125.394 -2.124 RESID 58 (M): HA 4.288 4.288 4.646 -0.358 RESID 58 (M): C 174.107 174.107 175.563 -1.456 RESID 58 (M): CA 55.067 55.067 55.340 -0.273 RESID 58 (M): CB 35.381 35.381 32.183 3.198 RESID 58 (M): H 8.811 8.811 8.866 -0.055 RESID 59 (M): N 120.490 120.490 121.659 -1.169 RESID 59 (M): HA 5.873 5.873 5.165 0.708 RESID 59 (M): C 174.459 174.459 174.123 0.336 RESID 59 (M): CA 54.903 54.903 55.177 -0.274 RESID 59 (M): CB 39.231 39.231 37.065 2.166 RESID 59 (M): H 8.395 8.395 9.311 -0.916 RESID 60 (L): N 118.105 118.105 122.148 -4.043 RESID 60 (L): HA 5.664 5.664 4.918 0.746 RESID 60 (L): C 175.664 175.664 175.572 0.092 RESID 60 (L): CA 53.128 53.128 53.814 -0.686 RESID 60 (L): CB 47.435 47.435 44.843 2.592 RESID 60 (L): H 9.103 9.103 9.223 -0.120 RESID 61 (R): N 120.757 120.757 121.387 -0.630 RESID 61 (R): HA 5.458 5.458 5.437 0.021 RESID 61 (R): C 173.515 173.515 174.309 -0.794 RESID 61 (R): CA 54.724 54.724 53.919 0.805 RESID 61 (R): CB 35.132 35.132 33.935 1.197 RESID 61 (R): H 9.287 9.287 8.842 0.445 RESID 62 (L): N 127.139 127.139 123.333 3.806 RESID 62 (L): HA 5.029 5.029 4.838 0.191 RESID 62 (L): C 175.440 175.440 175.637 -0.197 RESID 62 (L): CA 54.400 54.400 53.565 0.835 RESID 62 (L): CB 43.103 43.103 45.472 -2.369 RESID 62 (L): H 9.307 9.307 8.384 0.923 RESID 63 (I): N 123.292 123.292 125.783 -2.491 RESID 63 (I): HA 4.588 4.588 4.916 -0.328 RESID 63 (I): C 176.319 176.319 176.152 0.167 RESID 63 (I): CA 59.387 59.387 58.432 0.955 RESID 63 (I): CB 38.121 38.121 39.076 -0.955 RESID 63 (I): H 8.891 8.891 8.755 0.136 RESID 64 (G): N 115.565 115.565 110.370 5.195 RESID 64 (G): C 172.551 172.551 172.574 -0.023 RESID 64 (G): CA 45.429 45.429 43.343 2.086 RESID 64 (G): H 9.356 9.356 7.902 1.454 RESID 65 (K): N 119.442 119.442 119.317 0.125 RESID 65 (K): HA 4.295 4.295 4.377 -0.082 RESID 65 (K): C 176.205 176.205 176.057 0.148 RESID 65 (K): CA 56.588 56.588 55.165 1.423 RESID 65 (K): CB 34.353 34.353 32.704 1.649 RESID 65 (K): H 8.361 8.361 8.306 0.055 RESID 66 (V): N 122.131 122.131 124.275 -2.144 RESID 66 (V): HA 4.086 4.086 4.015 0.071 RESID 66 (V): C 175.265 175.265 174.489 0.776 RESID 66 (V): CA 62.063 62.063 61.641 0.422 RESID 66 (V): CB 33.264 33.264 31.888 1.376 RESID 66 (V): H 8.637 8.637 8.651 -0.014 RESID 67 (D): N 125.510 125.510 118.158 7.352 RESID 67 (D): HA 4.727 4.727 4.319 0.408 RESID 67 (D): C 176.708 176.708 174.960 1.748 RESID 67 (D): CA 53.140 53.140 55.149 -2.009 RESID 67 (D): CB 40.930 40.930 40.921 0.009 RESID 67 (D): H 8.460 8.460 8.052 0.408 RESID 68 (E): N 124.449 124.449 119.009 5.440 RESID 68 (E): HA 4.088 4.088 4.503 -0.415 RESID 68 (E): C 177.451 177.451 176.744 0.707 RESID 68 (E): CA 57.855 57.855 56.146 1.709 RESID 68 (E): CB 29.677 29.677 30.449 -0.772 RESID 68 (E): H 8.752 8.752 8.551 0.201 RESID 69 (S): N 115.515 115.515 115.525 -0.010 RESID 69 (S): HA 4.329 4.329 4.406 -0.077 RESID 69 (S): C 175.277 175.277 174.075 1.202 RESID 69 (S): CA 60.139 60.139 57.939 2.200 RESID 69 (S): CB 63.223 63.223 62.410 0.813 RESID 69 (S): H 8.497 8.497 8.327 0.170 RESID 70 (K): N 121.733 121.733 120.463 1.270 RESID 70 (K): HA 4.410 4.410 3.972 0.438 RESID 70 (K): C 177.124 177.124 175.411 1.713 RESID 70 (K): CA 55.324 55.324 57.355 -2.031 RESID 70 (K): H 7.689 7.689 7.699 -0.010 RESID 71 (K): N 121.012 121.012 122.251 -1.239 RESID 71 (K): HA 4.407 4.407 4.371 0.036 RESID 71 (K): C 176.175 176.175 176.917 -0.742 RESID 71 (K): CA 56.612 56.612 55.802 0.810 RESID 71 (K): H 7.750 7.750 8.185 -0.435 RESID 72 (R): N 122.064 122.064 118.962 3.102 RESID 72 (R): HA 4.601 4.601 4.754 -0.153 RESID 72 (R): C 175.228 175.228 175.139 0.089 RESID 72 (R): CA 54.929 54.929 54.868 0.061 RESID 72 (R): CB 32.325 32.325 32.274 0.051 RESID 72 (R): H 8.420 8.420 8.355 0.065 RESID 73 (K): N 121.217 121.217 117.270 3.947 RESID 73 (K): HA 4.933 4.933 4.698 0.235 RESID 73 (K): C 177.010 177.010 176.133 0.877 RESID 73 (K): CA 55.205 55.205 55.258 -0.052 RESID 73 (K): CB 34.680 34.680 33.990 0.690 RESID 73 (K): H 8.401 8.401 8.187 0.214 RESID 74 (D): N 122.025 122.025 120.322 1.703 RESID 74 (D): HA 4.710 4.710 4.756 -0.046 RESID 74 (D): C 177.475 177.475 176.011 1.464 RESID 74 (D): CA 52.756 52.756 54.169 -1.413 RESID 74 (D): CB 41.022 41.022 41.086 -0.064 RESID 74 (D): H 8.582 8.582 8.584 -0.002 RESID 75 (N): N 116.228 116.228 114.937 1.291 RESID 75 (N): HA 4.536 4.536 4.428 0.108 RESID 75 (N): C 175.999 175.999 174.056 1.943 RESID 75 (N): CA 54.853 54.853 54.703 0.150 RESID 75 (N): CB 38.132 38.132 37.925 0.207 RESID 75 (N): H 8.433 8.433 8.668 -0.235 RESID 76 (E): N 118.958 118.958 119.761 -0.803 RESID 76 (E): HA 4.381 4.381 4.474 -0.093 RESID 76 (E): C 176.556 176.556 176.482 0.074 RESID 76 (E): CA 56.163 56.163 55.899 0.264 RESID 76 (E): H 8.162 8.162 7.889 0.273 RESID 77 (G): N 108.062 108.062 111.838 -3.776 RESID 77 (G): C 174.247 174.247 174.257 -0.010 RESID 77 (G): CA 45.210 45.210 45.986 -0.776 RESID 77 (G): H 8.106 8.106 8.500 -0.394 RESID 78 (N): N 119.929 119.929 117.926 2.003 RESID 78 (N): HA 4.746 4.746 4.884 -0.138 RESID 78 (N): C 175.035 175.035 173.886 1.149 RESID 78 (N): CA 52.795 52.795 52.072 0.723 RESID 78 (N): CB 38.945 38.945 39.161 -0.216 RESID 78 (N): H 8.569 8.569 8.259 0.310 RESID 79 (E): N 121.658 121.658 122.352 -0.694 RESID 79 (E): HA 4.481 4.481 4.339 0.142 RESID 79 (E): C 176.302 176.302 175.548 0.754 RESID 79 (E): CA 56.662 56.662 56.519 0.143 RESID 79 (E): CB 30.643 30.643 28.385 2.258 RESID 79 (E): H 8.691 8.691 8.594 0.097 RESID 80 (V): N 123.997 123.997 119.901 4.096 RESID 80 (V): HA 4.255 4.255 4.468 -0.213 RESID 80 (V): C 175.544 175.544 174.205 1.339 RESID 80 (V): CA 61.293 61.293 59.692 1.601 RESID 80 (V): CB 33.543 33.543 34.170 -0.627 RESID 80 (V): H 8.581 8.581 7.837 0.744 RESID 81 (V): N 126.545 126.545 119.425 7.120 RESID 81 (V): HA 4.426 4.426 4.361 0.065 RESID 81 (V): CA 59.551 59.551 59.446 0.105 RESID 81 (V): CB 32.894 32.894 31.903 0.991 RESID 81 (V): H 8.407 8.407 8.165 0.242 RESID 82 (P): HA 4.432 4.432 4.296 0.136 RESID 82 (P): C 176.036 176.036 176.091 -0.055 RESID 82 (P): CA 62.565 62.565 62.678 -0.113 RESID 83 (K): N 121.727 121.727 122.500 -0.773 RESID 83 (K): HA 4.551 4.551 4.135 0.416 RESID 83 (K): CA 53.779 53.779 56.401 -2.622 RESID 83 (K): H 8.316 8.316 8.405 -0.089 RESID 84 (P): HA 4.293 4.293 4.344 -0.051 RESID 84 (P): C 176.883 176.883 176.350 0.533 RESID 84 (P): CA 62.476 62.476 62.603 -0.127 RESID 84 (P): CB 32.441 32.441 32.185 0.256 RESID 85 (Q): N 121.423 121.423 118.038 3.385 RESID 85 (Q): HA 4.145 4.145 4.176 -0.031 RESID 85 (Q): C 175.026 175.026 174.878 0.148 RESID 85 (Q): CA 56.041 56.041 56.817 -0.776 RESID 85 (Q): CB 29.809 29.809 29.795 0.014 RESID 85 (Q): H 8.471 8.471 8.302 0.169 RESID 86 (R): N 120.972 120.972 118.732 2.240 RESID 86 (R): HA 5.187 5.187 4.802 0.385 RESID 86 (R): C 175.091 175.091 174.795 0.296 RESID 86 (R): CA 54.392 54.392 56.002 -1.610 RESID 86 (R): CB 33.428 33.428 32.552 0.876 RESID 86 (R): H 8.265 8.265 8.396 -0.131 RESID 87 (H): N 120.390 120.390 124.041 -3.651 RESID 87 (H): HA 4.745 4.745 4.720 0.025 RESID 87 (H): C 173.730 173.730 173.596 0.134 RESID 87 (H): CA 54.207 54.207 54.519 -0.312 RESID 87 (H): CB 33.597 33.597 30.994 2.603 RESID 87 (H): H 8.590 8.590 8.852 -0.262 RESID 88 (M): N 126.611 126.611 125.065 1.546 RESID 88 (M): HA 5.320 5.320 4.286 1.034 RESID 88 (M): C 173.520 173.520 173.781 -0.261 RESID 88 (M): CA 54.782 54.782 55.307 -0.525 RESID 88 (M): CB 35.451 35.451 33.372 2.079 RESID 88 (M): H 8.716 8.716 8.561 0.155 RESID 89 (F): N 122.328 122.328 125.011 -2.683 RESID 89 (F): HA 5.210 5.210 5.572 -0.362 RESID 89 (F): C 174.448 174.448 175.058 -0.610 RESID 89 (F): CA 56.452 56.452 55.712 0.740 RESID 89 (F): CB 44.088 44.088 42.237 1.851 RESID 89 (F): H 8.989 8.989 9.048 -0.059 RESID 90 (S): N 116.094 116.094 118.472 -2.378 RESID 90 (S): HA 5.681 5.681 4.934 0.747 RESID 90 (S): C 173.094 173.094 174.130 -1.036 RESID 90 (S): CA 56.645 56.645 56.967 -0.322 RESID 90 (S): CB 64.824 64.824 63.975 0.849 RESID 90 (S): H 8.680 8.680 8.517 0.163 RESID 91 (F): N 120.812 120.812 126.646 -5.834 RESID 91 (F): HA 4.894 4.894 4.592 0.302 RESID 91 (F): C 174.500 174.500 175.835 -1.335 RESID 91 (F): CA 57.402 57.402 57.397 0.005 RESID 91 (F): CB 43.327 43.327 40.432 2.895 RESID 91 (F): H 9.050 9.050 8.242 0.808 RESID 92 (N): N 115.876 115.876 119.016 -3.140 RESID 92 (N): HA 5.102 5.102 4.854 0.248 RESID 92 (N): C 174.901 174.901 174.373 0.528 RESID 92 (N): CA 52.207 52.207 53.053 -0.846 RESID 92 (N): CB 39.864 39.864 39.244 0.620 RESID 92 (N): H 9.135 9.135 8.820 0.315 RESID 93 (N): N 118.335 118.335 117.961 0.374 RESID 93 (N): HA 4.901 4.901 4.782 0.119 RESID 93 (N): C 174.579 174.579 174.492 0.087 RESID 93 (N): CA 53.028 53.028 52.650 0.378 RESID 93 (N): CB 41.802 41.802 40.053 1.750 RESID 93 (N): H 7.271 7.271 8.060 -0.789 RESID 94 (R): N 129.027 129.027 117.863 11.164 RESID 94 (R): HA 3.865 3.865 4.453 -0.588 RESID 94 (R): C 176.782 176.782 177.474 -0.692 RESID 94 (R): CA 59.051 59.051 58.116 0.935 RESID 94 (R): H 9.334 9.334 8.613 0.721 RESID 95 (T): N 115.756 115.756 116.424 -0.668 RESID 95 (T): HA 4.028 4.028 4.234 -0.206 RESID 95 (T): C 176.742 176.742 175.709 1.033 RESID 95 (T): CA 66.325 66.325 65.803 0.522 RESID 95 (T): CB 68.281 68.281 68.334 -0.053 RESID 95 (T): H 8.000 8.000 7.894 0.106 RESID 96 (V): N 121.852 121.852 120.351 1.501 RESID 96 (V): HA 3.796 3.796 3.895 -0.099 RESID 96 (V): C 177.587 177.587 176.981 0.606 RESID 96 (V): CA 65.958 65.958 65.614 0.344 RESID 96 (V): CB 32.027 32.027 31.443 0.584 RESID 96 (V): H 7.609 7.609 8.160 -0.551 RESID 97 (M): N 117.469 117.469 116.360 1.109 RESID 97 (M): HA 2.337 2.337 4.409 -2.072 RESID 97 (M): C 177.257 177.257 177.825 -0.568 RESID 97 (M): H 7.337 7.337 7.813 -0.476 RESID 98 (D): N 118.162 118.162 119.962 -1.800 RESID 98 (D): HA 4.316 4.316 4.498 -0.182 RESID 98 (D): C 178.771 178.771 178.725 0.046 RESID 98 (D): CA 57.554 57.554 56.970 0.584 RESID 98 (D): CB 39.779 39.779 40.813 -1.034 RESID 98 (D): H 8.729 8.729 8.035 0.694 RESID 99 (N): N 120.303 120.303 117.593 2.710 RESID 99 (N): HA 4.469 4.469 4.648 -0.179 RESID 99 (N): C 178.220 178.220 176.528 1.692 RESID 99 (N): CA 56.094 56.094 55.703 0.391 RESID 99 (N): CB 38.372 38.372 39.023 -0.651 RESID 99 (N): H 8.104 8.104 7.710 0.394 RESID 100 (I): N 121.160 121.160 120.731 0.429 RESID 100 (I): HA 3.646 3.646 4.022 -0.376 RESID 100 (I): C 177.361 177.361 177.731 -0.370 RESID 100 (I): CA 62.746 62.746 63.435 -0.689 RESID 100 (I): CB 35.702 35.702 37.783 -2.082 RESID 100 (I): H 8.020 8.020 7.977 0.043 RESID 101 (K): N 120.747 120.747 120.091 0.656 RESID 101 (K): HA 3.684 3.684 3.932 -0.248 RESID 101 (K): C 177.127 177.127 179.057 -1.930 RESID 101 (K): CA 60.160 60.160 60.242 -0.082 RESID 101 (K): CB 32.997 32.997 32.336 0.661 RESID 101 (K): H 8.907 8.907 8.290 0.617 RESID 102 (M): N 116.126 116.126 115.394 0.732 RESID 102 (M): HA 4.245 4.245 4.389 -0.144 RESID 102 (M): C 178.941 178.941 177.954 0.987 RESID 102 (M): CA 58.367 58.367 58.183 0.184 RESID 102 (M): CB 32.055 32.055 33.004 -0.949 RESID 102 (M): H 8.002 8.002 7.612 0.390 RESID 103 (T): N 117.988 117.988 116.420 1.568 RESID 103 (T): HA 3.861 3.861 4.204 -0.343 RESID 103 (T): C 176.493 176.493 176.312 0.181 RESID 103 (T): CA 66.168 66.168 66.033 0.135 RESID 103 (T): CB 67.923 67.923 69.213 -1.290 RESID 103 (T): H 7.694 7.694 7.502 0.192 RESID 104 (L): N 119.248 119.248 121.632 -2.384 RESID 104 (L): HA 3.880 3.880 4.083 -0.203 RESID 104 (L): C 178.072 178.072 178.314 -0.242 RESID 104 (L): CA 58.046 58.046 58.344 -0.298 RESID 104 (L): CB 42.894 42.894 41.614 1.280 RESID 104 (L): H 8.530 8.530 8.797 -0.267 RESID 105 (Q): N 119.071 119.071 117.347 1.724 RESID 105 (Q): HA 3.968 3.968 3.899 0.069 RESID 105 (Q): C 178.675 178.675 178.268 0.407 RESID 105 (Q): CA 59.073 59.073 58.827 0.246 RESID 105 (Q): CB 27.968 27.968 27.800 0.168 RESID 105 (Q): H 8.623 8.623 7.748 0.875 RESID 106 (Q): N 117.946 117.946 118.968 -1.022 RESID 106 (Q): HA 4.039 4.039 4.104 -0.065 RESID 106 (Q): C 178.677 178.677 178.231 0.446 RESID 106 (Q): CA 58.715 58.715 58.279 0.436 RESID 106 (Q): CB 28.464 28.464 28.060 0.404 RESID 106 (Q): H 7.581 7.581 8.027 -0.446 RESID 107 (I): N 120.013 120.013 118.746 1.267 RESID 107 (I): HA 3.465 3.465 3.765 -0.300 RESID 107 (I): C 177.586 177.586 178.447 -0.861 RESID 107 (I): CA 65.482 65.482 64.216 1.266 RESID 107 (I): CB 39.139 39.139 38.410 0.729 RESID 107 (I): H 7.801 7.801 7.958 -0.157 RESID 108 (I): N 117.686 117.686 122.623 -4.937 RESID 108 (I): HA 3.784 3.784 3.764 0.020 RESID 108 (I): C 179.171 179.171 178.355 0.816 RESID 108 (I): CA 65.603 65.603 65.662 -0.059 RESID 108 (I): CB 38.241 38.241 37.462 0.779 RESID 108 (I): H 8.734 8.734 8.110 0.624 RESID 109 (S): N 114.198 114.198 114.955 -0.757 RESID 109 (S): HA 4.214 4.214 4.101 0.113 RESID 109 (S): C 176.381 176.381 176.727 -0.346 RESID 109 (S): CA 61.564 61.564 61.742 -0.178 RESID 109 (S): CB 62.831 62.831 62.674 0.157 RESID 109 (S): H 7.881 7.881 8.516 -0.635 RESID 110 (R): N 121.010 121.010 120.700 0.310 RESID 110 (R): HA 4.137 4.137 3.917 0.220 RESID 110 (R): C 178.636 178.636 178.102 0.534 RESID 110 (R): CA 58.376 58.376 58.546 -0.170 RESID 110 (R): CB 29.850 29.850 29.972 -0.122 RESID 110 (R): H 7.550 7.550 7.241 0.309 RESID 111 (Y): N 117.243 117.243 114.787 2.456 RESID 111 (Y): HA 4.795 4.795 4.665 0.130 RESID 111 (Y): C 176.218 176.218 175.973 0.245 RESID 111 (Y): CA 57.574 57.574 57.087 0.487 RESID 111 (Y): CB 37.492 37.492 36.760 0.732 RESID 111 (Y): H 7.496 7.496 7.753 -0.257 RESID 112 (K): N 121.040 121.040 121.495 -0.455 RESID 112 (K): HA 4.334 4.334 4.421 -0.087 RESID 112 (K): C 177.437 177.437 178.140 -0.703 RESID 112 (K): CA 57.630 57.630 57.248 0.382 RESID 112 (K): CB 32.590 32.590 33.834 -1.244 RESID 112 (K): H 7.755 7.755 7.866 -0.111 RESID 113 (D): N 120.593 120.593 120.245 0.348 RESID 113 (D): HA 4.637 4.637 4.462 0.175 RESID 113 (D): C 176.587 176.587 177.627 -1.040 RESID 113 (D): CB 41.093 41.093 40.862 0.231 RESID 113 (D): H 8.246 8.246 7.884 0.362 RESID 114 (A): N 123.721 123.721 121.980 1.741 RESID 114 (A): HA 4.349 4.349 4.184 0.165 RESID 114 (A): C 178.004 178.004 178.086 -0.082 RESID 114 (A): CA 52.886 52.886 53.352 -0.466 RESID 114 (A): CB 19.265 19.265 19.253 0.012 RESID 114 (A): H 8.038 8.038 8.162 -0.124 N HA C CA CB H RESID 3 (H): ----- -0.128 -0.155 2.413 2.824 ----- RESID 4 (S): -1.406 0.342 0.352 -1.252 -0.817 0.017 RESID 5 (G): -1.994 ----- -1.029 0.759 ----- -0.493 RESID 6 (A): 1.677 0.328 0.750 0.388 0.400 0.227 RESID 7 (A): -5.910 0.198 0.697 1.876 2.609 0.465 RESID 8 (I): 5.261 0.024 0.979 -1.245 -1.537 1.366 RESID 9 (F): 4.328 -0.413 -0.578 -0.044 -2.658 -0.806 RESID 10 (E): 0.772 -0.362 -0.414 -0.695 -1.475 0.136 RESID 11 (K): -6.232 -0.545 0.322 1.069 -1.372 -0.291 RESID 12 (V): 2.453 -0.008 0.575 1.362 -0.116 -0.143 RESID 13 (S): -1.484 -0.159 1.440 1.052 -0.282 0.104 RESID 14 (G): 1.263 ----- 0.422 1.928 ----- -1.023 RESID 15 (I): 3.594 0.441 1.327 -0.257 1.571 0.727 RESID 16 (I): -1.000 0.671 -0.480 -0.256 2.513 0.199 RESID 17 (A): -3.121 0.216 1.935 1.367 -0.355 0.355 RESID 18 (I): -0.755 0.220 -1.315 -0.074 0.766 0.222 RESID 19 (N): 0.211 0.344 -0.344 -0.569 1.191 0.413 RESID 20 (E): -2.627 0.213 0.353 -0.857 1.226 0.793 RESID 21 (D): 2.816 -0.138 -0.294 0.629 -1.043 0.440 RESID 22 (V): -4.724 -0.226 -2.638 -1.355 0.670 -0.492 RESID 23 (S): -0.625 0.209 ----- -6.428 2.473 -0.395 RESID 24 (P): ----- 0.141 -0.824 0.862 2.835 ----- RESID 25 (A): -8.436 0.137 -1.301 -0.291 1.297 -0.537 RESID 26 (E): -7.558 0.014 -0.556 -0.186 1.163 -0.322 RESID 27 (L): 2.018 0.196 -0.235 -0.401 0.832 -0.428 RESID 28 (T): -2.762 0.242 -0.800 -0.710 1.892 0.104 RESID 29 (W): -2.538 0.387 -0.480 -0.275 1.928 -0.083 RESID 30 (R): -3.814 0.512 -1.000 -0.700 2.288 -1.483 RESID 31 (S): -1.365 0.444 1.209 -0.863 0.586 -0.109 RESID 32 (T): 2.900 -0.346 0.098 1.334 -0.512 0.186 RESID 33 (D): -2.342 -0.006 -0.099 -0.548 ----- 0.401 RESID 34 (G): 1.507 ----- -0.974 0.411 ----- -0.196 RESID 35 (D): -1.967 -0.116 -0.669 -0.514 -0.788 0.087 RESID 36 (K): 0.597 0.155 0.429 0.183 -0.111 0.193 RESID 37 (V): -0.396 0.261 0.187 0.506 0.802 -0.023 RESID 38 (H): 1.890 0.198 0.227 0.004 -0.213 0.637 RESID 39 (T): 4.140 0.014 0.384 0.390 -0.414 0.689 RESID 40 (V): 0.664 -0.410 0.941 -0.402 -1.884 0.242 RESID 41 (V): 1.565 -0.233 2.746 1.825 -0.880 0.240 RESID 42 (L): 1.575 -0.210 -2.263 1.469 0.028 1.004 RESID 43 (S): -2.213 1.463 -0.285 -0.879 -1.279 -1.450 RESID 44 (T): -4.559 0.295 -1.806 -1.183 0.039 -0.154 RESID 45 (I): -4.163 0.073 -2.437 -4.142 0.216 -0.642 RESID 46 (D): -0.315 0.189 -0.365 -0.727 2.983 0.585 RESID 47 (K): -1.725 0.308 -1.065 -0.861 2.474 0.285 RESID 48 (L): 2.511 0.256 -1.743 -1.123 0.849 0.456 RESID 49 (Q): 1.181 0.893 0.720 -1.608 0.845 0.695 RESID 50 (A): -3.488 1.112 0.756 -0.438 2.493 0.979 RESID 51 (T): -2.168 0.025 ----- -0.720 -0.406 0.204 RESID 52 (P): ----- 0.251 0.276 -0.489 0.614 ----- RESID 53 (A): 3.426 -0.045 -1.220 0.404 -0.500 0.646 RESID 54 (S): -4.774 -0.119 0.157 -1.587 -0.164 -0.374 RESID 55 (S): 0.599 -0.049 1.365 -0.764 -0.117 -0.355 RESID 56 (E): -1.437 0.120 1.748 -0.665 -0.112 0.058 RESID 57 (K): 0.109 -0.137 0.048 1.385 1.986 0.358 RESID 58 (M): -2.124 -0.358 -1.456 -0.273 3.198 -0.055 RESID 59 (M): -1.169 0.708 0.336 -0.274 2.166 -0.916 RESID 60 (L): -4.043 0.746 0.092 -0.686 2.592 -0.120 RESID 61 (R): -0.630 0.021 -0.794 0.805 1.197 0.445 RESID 62 (L): 3.806 0.191 -0.197 0.835 -2.369 0.923 RESID 63 (I): -2.491 -0.328 0.167 0.955 -0.955 0.136 RESID 64 (G): 5.195 ----- -0.023 2.086 ----- 1.454 RESID 65 (K): 0.125 -0.082 0.148 1.423 1.649 0.055 RESID 66 (V): -2.144 0.071 0.776 0.422 1.376 -0.014 RESID 67 (D): 7.352 0.408 1.748 -2.009 0.009 0.408 RESID 68 (E): 5.440 -0.415 0.707 1.709 -0.772 0.201 RESID 69 (S): -0.010 -0.077 1.202 2.200 0.813 0.170 RESID 70 (K): 1.270 0.438 1.713 -2.031 ----- -0.010 RESID 71 (K): -1.239 0.036 -0.742 0.810 ----- -0.435 RESID 72 (R): 3.102 -0.153 0.089 0.061 0.051 0.065 RESID 73 (K): 3.947 0.235 0.877 -0.052 0.690 0.214 RESID 74 (D): 1.703 -0.046 1.464 -1.413 -0.064 -0.002 RESID 75 (N): 1.291 0.108 1.943 0.150 0.207 -0.235 RESID 76 (E): -0.803 -0.093 0.074 0.264 ----- 0.273 RESID 77 (G): -3.776 ----- -0.010 -0.776 ----- -0.394 RESID 78 (N): 2.003 -0.138 1.149 0.723 -0.216 0.310 RESID 79 (E): -0.694 0.142 0.754 0.143 2.258 0.097 RESID 80 (V): 4.096 -0.213 1.339 1.601 -0.627 0.744 RESID 81 (V): 7.120 0.065 ----- 0.105 0.991 0.242 RESID 82 (P): ----- 0.136 -0.055 -0.113 ----- ----- RESID 83 (K): -0.773 0.416 ----- -2.622 ----- -0.089 RESID 84 (P): ----- -0.051 0.533 -0.127 0.256 ----- RESID 85 (Q): 3.385 -0.031 0.148 -0.776 0.014 0.169 RESID 86 (R): 2.240 0.385 0.296 -1.610 0.876 -0.131 RESID 87 (H): -3.651 0.025 0.134 -0.312 2.603 -0.262 RESID 88 (M): 1.546 1.034 -0.261 -0.525 2.079 0.155 RESID 89 (F): -2.683 -0.362 -0.610 0.740 1.851 -0.059 RESID 90 (S): -2.378 0.747 -1.036 -0.322 0.849 0.163 RESID 91 (F): -5.834 0.302 -1.335 0.005 2.895 0.808 RESID 92 (N): -3.140 0.248 0.528 -0.846 0.620 0.315 RESID 93 (N): 0.374 0.119 0.087 0.378 1.750 -0.789 RESID 94 (R): 11.164 -0.588 -0.692 0.935 ----- 0.721 RESID 95 (T): -0.668 -0.206 1.033 0.522 -0.053 0.106 RESID 96 (V): 1.501 -0.099 0.606 0.344 0.584 -0.551 RESID 97 (M): 1.109 -2.072 -0.568 ----- ----- -0.476 RESID 98 (D): -1.800 -0.182 0.046 0.584 -1.034 0.694 RESID 99 (N): 2.710 -0.179 1.692 0.391 -0.651 0.394 RESID 100 (I): 0.429 -0.376 -0.370 -0.689 -2.082 0.043 RESID 101 (K): 0.656 -0.248 -1.930 -0.082 0.661 0.617 RESID 102 (M): 0.732 -0.144 0.987 0.184 -0.949 0.390 RESID 103 (T): 1.568 -0.343 0.181 0.135 -1.290 0.192 RESID 104 (L): -2.384 -0.203 -0.242 -0.298 1.280 -0.267 RESID 105 (Q): 1.724 0.069 0.407 0.246 0.168 0.875 RESID 106 (Q): -1.022 -0.065 0.446 0.436 0.404 -0.446 RESID 107 (I): 1.267 -0.300 -0.861 1.266 0.729 -0.157 RESID 108 (I): -4.937 0.020 0.816 -0.059 0.779 0.624 RESID 109 (S): -0.757 0.113 -0.346 -0.178 0.157 -0.635 RESID 110 (R): 0.310 0.220 0.534 -0.170 -0.122 0.309 RESID 111 (Y): 2.456 0.130 0.245 0.487 0.732 -0.257 RESID 112 (K): -0.455 -0.087 -0.703 0.382 -1.244 -0.111 RESID 113 (D): 0.348 0.175 -1.040 ----- 0.231 0.362 RESID 114 (A): 1.741 0.165 -0.082 -0.466 0.012 -0.124 DATA CS_STAT_INFO N RMS: 3.168 ppm Count: 108 Average Difference: 0.090 +/- 3.181 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 118 Average Difference: -0.066 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 108 Average Difference: -0.046 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 111 Average Difference: 0.067 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 100 Average Difference: -0.489 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 108 Average Difference: -0.086 +/- 0.510 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 116.217 -2.800 RESID 2 (S): HA 4.355 4.355 4.214 0.141 RESID 2 (S): CA 58.647 58.647 61.141 -2.494 RESID 2 (S): CB 63.504 63.504 62.759 0.745 RESID 2 (S): H 8.096 8.096 8.584 -0.488 RESID 3 (H): HA 4.677 4.677 4.985 -0.308 RESID 3 (H): C 173.601 173.601 173.489 0.112 RESID 3 (H): CA 56.229 56.229 53.769 2.460 RESID 3 (H): CB 31.323 31.323 28.195 3.128 RESID 4 (S): N 113.555 113.555 114.104 -0.549 RESID 4 (S): HA 5.483 5.483 4.954 0.529 RESID 4 (S): C 173.624 173.624 172.401 1.223 RESID 4 (S): CA 56.904 56.904 58.522 -1.618 RESID 4 (S): CB 65.900 65.900 65.102 0.798 RESID 4 (S): H 7.865 7.865 7.371 0.494 RESID 5 (G): N 107.050 107.050 106.894 0.156 RESID 5 (G): C 170.915 170.915 171.797 -0.882 RESID 5 (G): CA 45.417 45.417 44.455 0.962 RESID 5 (G): H 8.370 8.370 8.770 -0.400 RESID 6 (A): N 125.347 125.347 122.680 2.667 RESID 6 (A): HA 4.953 4.953 4.730 0.223 RESID 6 (A): C 176.816 176.816 176.454 0.362 RESID 6 (A): CA 52.605 52.605 52.303 0.302 RESID 6 (A): CB 19.373 19.373 19.043 0.331 RESID 6 (A): H 8.671 8.671 8.401 0.270 RESID 7 (A): N 120.077 120.077 125.432 -5.355 RESID 7 (A): HA 4.662 4.662 4.442 0.220 RESID 7 (A): C 176.697 176.697 175.720 0.977 RESID 7 (A): CA 51.668 51.668 49.821 1.847 RESID 7 (A): CB 24.048 24.048 21.821 2.227 RESID 7 (A): H 8.391 8.391 8.067 0.324 RESID 8 (I): N 125.517 125.517 117.514 8.003 RESID 8 (I): HA 4.987 4.987 5.153 -0.166 RESID 8 (I): C 175.327 175.327 174.507 0.820 RESID 8 (I): CA 59.844 59.844 60.163 -0.319 RESID 8 (I): CB 39.589 39.589 41.327 -1.738 RESID 8 (I): H 9.383 9.383 7.954 1.429 RESID 9 (F): N 128.853 128.853 125.923 2.930 RESID 9 (F): HA 4.317 4.317 4.553 -0.236 RESID 9 (F): C 173.920 173.920 174.806 -0.886 RESID 9 (F): CA 56.118 56.118 55.778 0.340 RESID 9 (F): CB 39.825 39.825 41.318 -1.493 RESID 9 (F): H 8.467 8.467 9.175 -0.708 RESID 10 (E): N 126.396 126.396 125.648 0.748 RESID 10 (E): HA 3.202 3.202 3.959 -0.757 RESID 10 (E): C 175.226 175.226 176.194 -0.968 RESID 10 (E): CA 56.680 56.680 57.465 -0.785 RESID 10 (E): CB 26.695 26.695 26.858 -0.163 RESID 10 (E): H 8.769 8.769 9.667 -0.898 RESID 11 (K): N 105.585 105.585 111.330 -5.745 RESID 11 (K): HA 3.402 3.402 3.906 -0.504 RESID 11 (K): C 175.596 175.596 175.077 0.519 RESID 11 (K): CA 58.448 58.448 57.890 0.558 RESID 11 (K): CB 30.134 30.134 31.560 -1.426 RESID 11 (K): H 7.931 7.931 8.601 -0.670 RESID 12 (V): N 123.819 123.819 121.595 2.224 RESID 12 (V): HA 4.417 4.417 4.393 0.024 RESID 12 (V): C 175.188 175.188 174.639 0.549 RESID 12 (V): CA 61.685 61.685 60.592 1.093 RESID 12 (V): CB 34.179 34.179 34.088 0.091 RESID 12 (V): H 7.954 7.954 7.314 0.640 RESID 13 (S): N 121.981 121.981 122.178 -0.197 RESID 13 (S): HA 4.624 4.624 4.784 -0.160 RESID 13 (S): C 175.408 175.408 174.184 1.224 RESID 13 (S): CA 59.766 59.766 58.305 1.461 RESID 13 (S): CB 63.591 63.591 64.565 -0.974 RESID 13 (S): H 8.895 8.895 8.741 0.154 RESID 14 (G): N 113.215 113.215 108.946 4.269 RESID 14 (G): C 172.790 172.790 172.172 0.618 RESID 14 (G): CA 46.537 46.537 45.473 1.064 RESID 14 (G): H 8.287 8.287 9.196 -0.909 RESID 15 (I): N 123.244 123.244 119.760 3.484 RESID 15 (I): HA 4.820 4.820 4.460 0.360 RESID 15 (I): C 175.417 175.417 174.238 1.179 RESID 15 (I): CA 59.303 59.303 59.293 0.010 RESID 15 (I): CB 41.796 41.796 39.897 1.899 RESID 15 (I): H 8.330 8.330 8.057 0.273 RESID 16 (I): N 127.640 127.640 128.907 -1.267 RESID 16 (I): HA 4.967 4.967 4.555 0.412 RESID 16 (I): C 173.248 173.248 173.830 -0.582 RESID 16 (I): CA 59.812 59.812 60.081 -0.270 RESID 16 (I): CB 41.723 41.723 39.438 2.285 RESID 16 (I): H 9.438 9.438 9.325 0.113 RESID 17 (A): N 127.760 127.760 130.875 -3.115 RESID 17 (A): HA 5.105 5.105 4.938 0.167 RESID 17 (A): C 177.510 177.510 175.816 1.694 RESID 17 (A): CA 51.445 51.445 50.300 1.145 RESID 17 (A): CB 22.161 22.161 22.578 -0.417 RESID 17 (A): H 8.968 8.968 8.849 0.119 RESID 18 (I): N 122.269 122.269 123.391 -1.122 RESID 18 (I): HA 4.591 4.591 4.389 0.202 RESID 18 (I): C 174.334 174.334 176.028 -1.694 RESID 18 (I): CA 60.656 60.656 61.212 -0.556 RESID 18 (I): CB 39.064 39.064 38.528 0.536 RESID 18 (I): H 8.665 8.665 8.643 0.022 RESID 19 (N): N 127.568 127.568 126.939 0.629 RESID 19 (N): HA 5.080 5.080 4.857 0.223 RESID 19 (N): C 174.784 174.784 175.168 -0.384 RESID 19 (N): CA 51.638 51.638 53.008 -1.370 RESID 19 (N): CB 39.591 39.591 39.044 0.547 RESID 19 (N): H 9.378 9.378 9.131 0.247 RESID 20 (E): N 121.587 121.587 124.008 -2.421 RESID 20 (E): HA 4.703 4.703 4.408 0.295 RESID 20 (E): C 176.152 176.152 175.621 0.531 RESID 20 (E): CA 55.891 55.891 57.028 -1.137 RESID 20 (E): CB 30.867 30.867 29.740 1.127 RESID 20 (E): H 9.046 9.046 8.036 1.010 RESID 21 (D): N 121.077 121.077 117.766 3.311 RESID 21 (D): HA 4.619 4.619 4.811 -0.192 RESID 21 (D): C 175.688 175.688 176.326 -0.638 RESID 21 (D): CA 55.512 55.512 54.771 0.741 RESID 21 (D): CB 40.476 40.476 41.837 -1.361 RESID 21 (D): H 8.724 8.724 8.192 0.532 RESID 22 (V): N 113.035 113.035 117.026 -3.991 RESID 22 (V): HA 4.318 4.318 4.479 -0.161 RESID 22 (V): C 173.445 173.445 175.732 -2.287 RESID 22 (V): CA 59.049 59.049 59.468 -0.419 RESID 22 (V): CB 34.022 34.022 32.660 1.362 RESID 22 (V): H 6.844 6.844 7.314 -0.470 RESID 23 (S): N 114.945 114.945 115.015 -0.070 RESID 23 (S): HA 4.735 4.735 4.481 0.254 RESID 23 (S): CA 53.765 53.765 60.845 -7.080 RESID 23 (S): CB 64.743 64.743 62.530 2.213 RESID 23 (S): H 8.046 8.046 8.534 -0.488 RESID 24 (P): HA 4.768 4.768 4.608 0.160 RESID 24 (P): C 174.807 174.807 175.788 -0.981 RESID 24 (P): CA 62.760 62.760 61.816 0.943 RESID 24 (P): CB 34.741 34.741 32.077 2.664 RESID 25 (A): N 120.415 120.415 128.862 -8.447 RESID 25 (A): HA 4.515 4.515 4.393 0.122 RESID 25 (A): C 175.790 175.790 177.103 -1.313 RESID 25 (A): CA 52.533 52.533 52.825 -0.292 RESID 25 (A): CB 20.582 20.582 19.291 1.292 RESID 25 (A): H 7.979 7.979 8.534 -0.555 RESID 26 (E): N 115.395 115.395 122.855 -7.460 RESID 26 (E): HA 5.039 5.039 5.090 -0.051 RESID 26 (E): C 174.619 174.619 175.274 -0.655 RESID 26 (E): CA 54.029 54.029 54.229 -0.200 RESID 26 (E): CB 34.616 34.616 33.491 1.125 RESID 26 (E): H 7.851 7.851 8.175 -0.324 RESID 27 (L): N 124.661 124.661 122.548 2.113 RESID 27 (L): HA 5.026 5.026 4.885 0.141 RESID 27 (L): C 174.740 174.740 174.899 -0.159 RESID 27 (L): CA 53.781 53.781 54.349 -0.568 RESID 27 (L): CB 45.609 45.609 44.839 0.770 RESID 27 (L): H 8.898 8.898 9.445 -0.547 RESID 28 (T): N 121.731 121.731 124.962 -3.231 RESID 28 (T): HA 5.207 5.207 5.273 -0.066 RESID 28 (T): C 172.661 172.661 173.686 -1.025 RESID 28 (T): CA 61.178 61.178 62.596 -1.417 RESID 28 (T): CB 71.422 71.422 69.462 1.960 RESID 28 (T): H 9.283 9.283 9.306 -0.023 RESID 29 (W): N 128.950 128.950 131.668 -2.718 RESID 29 (W): HA 5.431 5.431 5.344 0.087 RESID 29 (W): C 173.939 173.939 174.678 -0.739 RESID 29 (W): CA 55.782 55.782 55.909 -0.127 RESID 29 (W): CB 32.177 32.177 30.962 1.215 RESID 29 (W): H 9.399 9.399 9.636 -0.237 RESID 30 (R): N 126.402 126.402 129.590 -3.188 RESID 30 (R): HA 4.829 4.829 4.420 0.409 RESID 30 (R): C 174.751 174.751 176.045 -1.294 RESID 30 (R): CA 53.389 53.389 54.179 -0.790 RESID 30 (R): CB 33.818 33.818 31.848 1.970 RESID 30 (R): H 7.613 7.613 9.237 -1.624 RESID 31 (S): N 118.353 118.353 121.468 -3.115 RESID 31 (S): HA 4.138 4.138 3.770 0.368 RESID 31 (S): C 176.426 176.426 175.384 1.042 RESID 31 (S): CA 58.013 58.013 60.036 -2.023 RESID 31 (S): CB 64.081 64.081 63.265 0.816 RESID 31 (S): H 8.086 8.086 8.028 0.058 RESID 32 (T): N 119.213 119.213 115.456 3.757 RESID 32 (T): HA 3.856 3.856 4.174 -0.318 RESID 32 (T): C 175.664 175.664 175.524 0.140 RESID 32 (T): CA 66.142 66.142 65.449 0.693 RESID 32 (T): CB 68.446 68.446 69.060 -0.614 RESID 32 (T): H 8.556 8.556 8.328 0.228 RESID 33 (D): N 117.260 117.260 120.568 -3.308 RESID 33 (D): HA 4.627 4.627 4.636 -0.009 RESID 33 (D): C 177.098 177.098 176.782 0.316 RESID 33 (D): CA 54.367 54.367 54.690 -0.323 RESID 33 (D): H 8.236 8.236 8.316 -0.080 RESID 34 (G): N 109.136 109.136 105.295 3.841 RESID 34 (G): C 173.778 173.778 174.412 -0.634 RESID 34 (G): CA 45.399 45.399 45.281 0.118 RESID 34 (G): H 7.935 7.935 8.305 -0.370 RESID 35 (D): N 117.913 117.913 118.899 -0.986 RESID 35 (D): HA 4.530 4.530 4.408 0.122 RESID 35 (D): C 175.403 175.403 175.433 -0.030 RESID 35 (D): CA 54.811 54.811 55.618 -0.807 RESID 35 (D): CB 41.042 41.042 41.181 -0.139 RESID 35 (D): H 8.271 8.271 8.459 -0.188 RESID 36 (K): N 120.335 120.335 117.312 3.023 RESID 36 (K): HA 4.907 4.907 4.611 0.296 RESID 36 (K): C 174.651 174.651 174.022 0.629 RESID 36 (K): CA 55.407 55.407 55.115 0.292 RESID 36 (K): CB 35.834 35.834 36.576 -0.742 RESID 36 (K): H 7.769 7.769 7.609 0.160 RESID 37 (V): N 121.484 121.484 121.667 -0.183 RESID 37 (V): HA 5.315 5.315 5.102 0.213 RESID 37 (V): C 175.069 175.069 174.851 0.218 RESID 37 (V): CA 60.098 60.098 59.697 0.401 RESID 37 (V): CB 36.058 36.058 35.111 0.947 RESID 37 (V): H 8.582 8.582 8.512 0.070 RESID 38 (H): N 125.660 125.660 126.009 -0.349 RESID 38 (H): HA 5.084 5.084 4.995 0.089 RESID 38 (H): C 173.268 173.268 173.317 -0.049 RESID 38 (H): CA 56.068 56.068 55.720 0.348 RESID 38 (H): CB 34.088 34.088 34.667 -0.579 RESID 38 (H): H 9.621 9.621 9.038 0.583 RESID 39 (T): N 124.752 124.752 121.752 3.000 RESID 39 (T): HA 5.139 5.139 5.201 -0.062 RESID 39 (T): C 173.208 173.208 173.150 0.058 RESID 39 (T): CA 61.518 61.518 61.654 -0.136 RESID 39 (T): CB 70.665 70.665 70.215 0.450 RESID 39 (T): H 8.527 8.527 8.135 0.392 RESID 40 (V): N 126.002 126.002 127.569 -1.567 RESID 40 (V): HA 3.924 3.924 4.383 -0.459 RESID 40 (V): C 174.731 174.731 174.676 0.055 RESID 40 (V): CA 60.350 60.350 60.450 -0.100 RESID 40 (V): CB 34.365 34.365 34.579 -0.214 RESID 40 (V): H 9.388 9.388 9.424 -0.036 RESID 41 (V): N 129.872 129.872 128.076 1.796 RESID 41 (V): HA 3.984 3.984 4.245 -0.261 RESID 41 (V): C 179.410 179.410 176.778 2.632 RESID 41 (V): CA 63.616 63.616 61.598 2.018 RESID 41 (V): CB 30.988 30.988 31.800 -0.812 RESID 41 (V): H 9.054 9.054 8.768 0.286 RESID 42 (L): N 130.076 130.076 128.810 1.266 RESID 42 (L): HA 3.954 3.954 4.226 -0.272 RESID 42 (L): C 176.121 176.121 178.081 -1.960 RESID 42 (L): CA 58.622 58.622 56.853 1.769 RESID 42 (L): CB 40.823 40.823 40.500 0.323 RESID 42 (L): H 9.193 9.193 8.270 0.923 RESID 43 (S): N 109.703 109.703 111.372 -1.669 RESID 43 (S): HA 3.944 3.944 2.292 1.652 RESID 43 (S): C 175.455 175.455 175.020 0.435 RESID 43 (S): CA 59.442 59.442 59.825 -0.383 RESID 43 (S): CB 61.299 61.299 62.618 -1.319 RESID 43 (S): H 6.961 6.961 8.185 -1.224 RESID 44 (T): N 110.409 110.409 111.767 -1.358 RESID 44 (T): HA 4.519 4.519 4.247 0.272 RESID 44 (T): C 173.493 173.493 175.909 -2.416 RESID 44 (T): CA 62.076 62.076 62.184 -0.107 RESID 44 (T): CB 69.788 69.788 69.815 -0.027 RESID 44 (T): H 7.657 7.657 7.543 0.114 RESID 45 (I): N 120.972 120.972 124.806 -3.834 RESID 45 (I): HA 4.325 4.325 4.061 0.264 RESID 45 (I): C 173.882 173.882 175.726 -1.844 RESID 45 (I): CA 58.040 58.040 61.444 -3.404 RESID 45 (I): CB 36.500 36.500 35.355 1.145 RESID 45 (I): H 7.089 7.089 7.751 -0.662 RESID 46 (D): N 126.759 126.759 127.308 -0.549 RESID 46 (D): HA 4.662 4.662 4.459 0.203 RESID 46 (D): C 175.424 175.424 175.842 -0.418 RESID 46 (D): CA 55.017 55.017 55.680 -0.663 RESID 46 (D): CB 44.583 44.583 42.133 2.450 RESID 46 (D): H 9.372 9.372 8.864 0.508 RESID 47 (K): N 111.663 111.663 116.279 -4.616 RESID 47 (K): HA 4.753 4.753 4.651 0.102 RESID 47 (K): C 172.574 172.574 174.193 -1.619 RESID 47 (K): CA 54.615 54.615 54.988 -0.373 RESID 47 (K): CB 36.196 36.196 35.878 0.318 RESID 47 (K): H 7.522 7.522 7.414 0.108 RESID 48 (L): N 123.295 123.295 122.182 1.113 RESID 48 (L): HA 5.143 5.143 4.823 0.320 RESID 48 (L): C 174.770 174.770 176.252 -1.482 RESID 48 (L): CA 52.936 52.936 53.993 -1.057 RESID 48 (L): CB 45.580 45.580 45.041 0.539 RESID 48 (L): H 8.938 8.938 8.355 0.583 RESID 49 (Q): N 120.979 120.979 121.467 -0.488 RESID 49 (Q): HA 5.512 5.512 4.642 0.870 RESID 49 (Q): C 174.626 174.626 173.815 0.811 RESID 49 (Q): CA 53.631 53.631 55.164 -1.533 RESID 49 (Q): CB 34.089 34.089 33.110 0.979 RESID 49 (Q): H 9.246 9.246 8.667 0.579 RESID 50 (A): N 122.440 122.440 125.997 -3.557 RESID 50 (A): HA 5.808 5.808 4.753 1.055 RESID 50 (A): C 177.277 177.277 176.179 1.098 RESID 50 (A): CA 50.621 50.621 51.613 -0.992 RESID 50 (A): CB 24.523 24.523 21.294 3.229 RESID 50 (A): H 9.365 9.365 8.339 1.026 RESID 51 (T): N 114.289 114.289 117.162 -2.873 RESID 51 (T): HA 4.615 4.615 4.418 0.197 RESID 51 (T): CA 59.197 59.197 60.675 -1.478 RESID 51 (T): CB 67.937 67.937 68.787 -0.850 RESID 51 (T): H 8.368 8.368 7.977 0.391 RESID 52 (P): HA 4.531 4.531 4.519 0.012 RESID 52 (P): C 178.380 178.380 177.076 1.304 RESID 52 (P): CA 62.375 62.375 61.837 0.539 RESID 52 (P): CB 32.640 32.640 32.117 0.523 RESID 53 (A): N 126.235 126.235 122.350 3.885 RESID 53 (A): HA 4.030 4.030 4.205 -0.175 RESID 53 (A): C 177.700 177.700 178.086 -0.386 RESID 53 (A): CA 54.795 54.795 53.875 0.920 RESID 53 (A): CB 18.019 18.019 18.758 -0.739 RESID 53 (A): H 9.122 9.122 8.382 0.740 RESID 54 (S): N 107.216 107.216 111.887 -4.671 RESID 54 (S): HA 4.238 4.238 4.424 -0.186 RESID 54 (S): C 174.957 174.957 174.398 0.559 RESID 54 (S): CA 58.260 58.260 58.561 -0.301 RESID 54 (S): CB 63.120 63.120 63.586 -0.466 RESID 54 (S): H 7.620 7.620 7.962 -0.342 RESID 55 (S): N 117.523 117.523 116.481 1.042 RESID 55 (S): HA 4.469 4.469 4.466 0.003 RESID 55 (S): C 174.952 174.952 174.639 0.313 RESID 55 (S): CA 57.500 57.500 57.353 0.147 RESID 55 (S): CB 63.801 63.801 63.802 -0.001 RESID 55 (S): H 7.676 7.676 7.572 0.104 RESID 56 (E): N 124.557 124.557 126.383 -1.826 RESID 56 (E): HA 4.179 4.179 4.112 0.067 RESID 56 (E): C 177.924 177.924 176.624 1.300 RESID 56 (E): CA 57.661 57.661 58.281 -0.620 RESID 56 (E): CB 29.829 29.829 29.930 -0.102 RESID 56 (E): H 8.844 8.844 8.823 0.021 RESID 57 (K): N 119.220 119.220 119.528 -0.308 RESID 57 (K): HA 4.296 4.296 4.359 -0.063 RESID 57 (K): C 175.667 175.667 175.740 -0.073 RESID 57 (K): CA 55.855 55.855 55.023 0.832 RESID 57 (K): CB 33.855 33.855 32.011 1.844 RESID 57 (K): H 8.259 8.259 7.431 0.828 RESID 58 (M): N 123.270 123.270 125.377 -2.107 RESID 58 (M): HA 4.288 4.288 4.638 -0.350 RESID 58 (M): C 174.107 174.107 175.381 -1.274 RESID 58 (M): CA 55.067 55.067 54.727 0.340 RESID 58 (M): CB 35.381 35.381 32.362 3.019 RESID 58 (M): H 8.811 8.811 8.771 0.040 RESID 59 (M): N 120.490 120.490 121.979 -1.489 RESID 59 (M): HA 5.873 5.873 4.977 0.896 RESID 59 (M): C 174.459 174.459 173.881 0.578 RESID 59 (M): CA 54.903 54.903 55.182 -0.279 RESID 59 (M): CB 39.231 39.231 37.112 2.119 RESID 59 (M): H 8.395 8.395 8.333 0.062 RESID 60 (L): N 118.105 118.105 121.559 -3.454 RESID 60 (L): HA 5.664 5.664 4.730 0.934 RESID 60 (L): C 175.664 175.664 175.245 0.419 RESID 60 (L): CA 53.128 53.128 53.704 -0.576 RESID 60 (L): CB 47.435 47.435 45.464 1.971 RESID 60 (L): H 9.103 9.103 8.691 0.412 RESID 61 (R): N 120.757 120.757 117.182 3.575 RESID 61 (R): HA 5.458 5.458 5.577 -0.119 RESID 61 (R): C 173.515 173.515 174.396 -0.881 RESID 61 (R): CA 54.724 54.724 54.690 0.034 RESID 61 (R): CB 35.132 35.132 34.479 0.653 RESID 61 (R): H 9.287 9.287 8.695 0.592 RESID 62 (L): N 127.139 127.139 122.670 4.469 RESID 62 (L): HA 5.029 5.029 4.840 0.189 RESID 62 (L): C 175.440 175.440 175.145 0.295 RESID 62 (L): CA 54.400 54.400 53.537 0.863 RESID 62 (L): CB 43.103 43.103 45.236 -2.133 RESID 62 (L): H 9.307 9.307 8.274 1.033 RESID 63 (I): N 123.292 123.292 125.594 -2.302 RESID 63 (I): HA 4.588 4.588 4.231 0.357 RESID 63 (I): C 176.319 176.319 175.407 0.912 RESID 63 (I): CA 59.387 59.387 58.965 0.422 RESID 63 (I): CB 38.121 38.121 37.388 0.733 RESID 63 (I): H 8.891 8.891 9.116 -0.225 RESID 64 (G): N 115.565 115.565 115.249 0.316 RESID 64 (G): C 172.551 172.551 173.139 -0.588 RESID 64 (G): CA 45.429 45.429 44.039 1.390 RESID 64 (G): H 9.356 9.356 8.411 0.945 RESID 65 (K): N 119.442 119.442 121.398 -1.956 RESID 65 (K): HA 4.295 4.295 4.167 0.128 RESID 65 (K): C 176.205 176.205 176.808 -0.603 RESID 65 (K): CA 56.588 56.588 57.131 -0.543 RESID 65 (K): CB 34.353 34.353 32.802 1.551 RESID 65 (K): H 8.361 8.361 8.431 -0.070 RESID 66 (V): N 122.131 122.131 125.973 -3.842 RESID 66 (V): HA 4.086 4.086 4.258 -0.172 RESID 66 (V): C 175.265 175.265 174.549 0.716 RESID 66 (V): CA 62.063 62.063 61.813 0.250 RESID 66 (V): CB 33.264 33.264 33.519 -0.255 RESID 66 (V): H 8.637 8.637 8.616 0.021 RESID 67 (D): N 125.510 125.510 119.080 6.430 RESID 67 (D): HA 4.727 4.727 4.866 -0.139 RESID 67 (D): C 176.708 176.708 174.672 2.036 RESID 67 (D): CA 53.140 53.140 54.182 -1.042 RESID 67 (D): CB 40.930 40.930 43.456 -2.526 RESID 67 (D): H 8.460 8.460 8.399 0.061 RESID 68 (E): N 124.449 124.449 121.958 2.491 RESID 68 (E): HA 4.088 4.088 4.556 -0.468 RESID 68 (E): C 177.451 177.451 175.720 1.731 RESID 68 (E): CA 57.855 57.855 55.792 2.063 RESID 68 (E): CB 29.677 29.677 30.282 -0.605 RESID 68 (E): H 8.752 8.752 8.616 0.136 RESID 69 (S): N 115.515 115.515 114.920 0.595 RESID 69 (S): HA 4.329 4.329 4.595 -0.266 RESID 69 (S): C 175.277 175.277 173.783 1.494 RESID 69 (S): CA 60.139 60.139 58.389 1.750 RESID 69 (S): CB 63.223 63.223 63.652 -0.429 RESID 69 (S): H 8.497 8.497 7.969 0.528 RESID 70 (K): N 121.733 121.733 121.151 0.582 RESID 70 (K): HA 4.410 4.410 4.475 -0.065 RESID 70 (K): C 177.124 177.124 175.709 1.415 RESID 70 (K): CA 55.324 55.324 55.927 -0.603 RESID 70 (K): H 7.689 7.689 8.116 -0.427 RESID 71 (K): N 121.012 121.012 119.076 1.936 RESID 71 (K): HA 4.407 4.407 3.940 0.467 RESID 71 (K): C 176.175 176.175 176.053 0.122 RESID 71 (K): CA 56.612 56.612 57.289 -0.677 RESID 71 (K): H 7.750 7.750 8.363 -0.613 RESID 72 (R): N 122.064 122.064 120.791 1.273 RESID 72 (R): HA 4.601 4.601 4.705 -0.104 RESID 72 (R): C 175.228 175.228 174.270 0.958 RESID 72 (R): CA 54.929 54.929 53.591 1.338 RESID 72 (R): CB 32.325 32.325 32.809 -0.484 RESID 72 (R): H 8.420 8.420 8.231 0.189 RESID 73 (K): N 121.217 121.217 118.660 2.557 RESID 73 (K): HA 4.933 4.933 4.705 0.228 RESID 73 (K): C 177.010 177.010 176.649 0.361 RESID 73 (K): CA 55.205 55.205 54.930 0.275 RESID 73 (K): CB 34.680 34.680 34.333 0.347 RESID 73 (K): H 8.401 8.401 8.469 -0.068 RESID 74 (D): N 122.025 122.025 120.740 1.285 RESID 74 (D): HA 4.710 4.710 4.777 -0.067 RESID 74 (D): C 177.475 177.475 175.580 1.895 RESID 74 (D): CA 52.756 52.756 53.250 -0.494 RESID 74 (D): CB 41.022 41.022 40.938 0.084 RESID 74 (D): H 8.582 8.582 8.538 0.044 RESID 75 (N): N 116.228 116.228 115.992 0.236 RESID 75 (N): HA 4.536 4.536 4.459 0.077 RESID 75 (N): C 175.999 175.999 175.197 0.802 RESID 75 (N): CA 54.853 54.853 54.628 0.225 RESID 75 (N): CB 38.132 38.132 36.412 1.720 RESID 75 (N): H 8.433 8.433 8.823 -0.390 RESID 76 (E): N 118.958 118.958 118.631 0.327 RESID 76 (E): HA 4.381 4.381 4.529 -0.148 RESID 76 (E): C 176.556 176.556 177.017 -0.461 RESID 76 (E): CA 56.163 56.163 56.407 -0.244 RESID 76 (E): H 8.162 8.162 8.347 -0.185 RESID 77 (G): N 108.062 108.062 107.726 0.336 RESID 77 (G): C 174.247 174.247 173.051 1.196 RESID 77 (G): CA 45.210 45.210 44.669 0.541 RESID 77 (G): H 8.106 8.106 8.016 0.090 RESID 78 (N): N 119.929 119.929 118.413 1.516 RESID 78 (N): HA 4.746 4.746 4.901 -0.155 RESID 78 (N): C 175.035 175.035 174.185 0.850 RESID 78 (N): CA 52.795 52.795 52.324 0.471 RESID 78 (N): CB 38.945 38.945 40.328 -1.383 RESID 78 (N): H 8.569 8.569 8.050 0.519 RESID 79 (E): N 121.658 121.658 124.653 -2.995 RESID 79 (E): HA 4.481 4.481 4.284 0.197 RESID 79 (E): C 176.302 176.302 176.287 0.015 RESID 79 (E): CA 56.662 56.662 58.089 -1.427 RESID 79 (E): CB 30.643 30.643 29.423 1.220 RESID 79 (E): H 8.691 8.691 8.751 -0.060 RESID 80 (V): N 123.997 123.997 118.119 5.878 RESID 80 (V): HA 4.255 4.255 4.653 -0.398 RESID 80 (V): C 175.544 175.544 173.920 1.624 RESID 80 (V): CA 61.293 61.293 60.098 1.195 RESID 80 (V): CB 33.543 33.543 35.018 -1.475 RESID 80 (V): H 8.581 8.581 8.973 -0.392 RESID 81 (V): N 126.545 126.545 118.917 7.628 RESID 81 (V): HA 4.426 4.426 4.559 -0.133 RESID 81 (V): CA 59.551 59.551 58.965 0.586 RESID 81 (V): CB 32.894 32.894 32.405 0.489 RESID 81 (V): H 8.407 8.407 8.315 0.092 RESID 82 (P): HA 4.432 4.432 4.336 0.096 RESID 82 (P): C 176.036 176.036 176.212 -0.176 RESID 82 (P): CA 62.565 62.565 62.853 -0.288 RESID 83 (K): N 121.727 121.727 122.483 -0.756 RESID 83 (K): HA 4.551 4.551 4.247 0.304 RESID 83 (K): CA 53.779 53.779 54.700 -0.921 RESID 83 (K): H 8.316 8.316 8.276 0.040 RESID 84 (P): HA 4.293 4.293 4.471 -0.178 RESID 84 (P): C 176.883 176.883 176.416 0.467 RESID 84 (P): CA 62.476 62.476 62.498 -0.022 RESID 84 (P): CB 32.441 32.441 32.478 -0.037 RESID 85 (Q): N 121.423 121.423 120.266 1.157 RESID 85 (Q): HA 4.145 4.145 4.085 0.060 RESID 85 (Q): C 175.026 175.026 174.930 0.096 RESID 85 (Q): CA 56.041 56.041 56.303 -0.262 RESID 85 (Q): CB 29.809 29.809 28.701 1.108 RESID 85 (Q): H 8.471 8.471 8.465 0.006 RESID 86 (R): N 120.972 120.972 126.736 -5.764 RESID 86 (R): HA 5.187 5.187 5.226 -0.039 RESID 86 (R): C 175.091 175.091 175.298 -0.207 RESID 86 (R): CA 54.392 54.392 54.085 0.307 RESID 86 (R): CB 33.428 33.428 33.559 -0.131 RESID 86 (R): H 8.265 8.265 8.340 -0.075 RESID 87 (H): N 120.390 120.390 123.656 -3.266 RESID 87 (H): HA 4.745 4.745 4.768 -0.023 RESID 87 (H): C 173.730 173.730 173.283 0.447 RESID 87 (H): CA 54.207 54.207 54.261 -0.054 RESID 87 (H): CB 33.597 33.597 31.178 2.419 RESID 87 (H): H 8.590 8.590 8.104 0.486 RESID 88 (M): N 126.611 126.611 124.784 1.827 RESID 88 (M): HA 5.320 5.320 4.358 0.962 RESID 88 (M): C 173.520 173.520 173.728 -0.208 RESID 88 (M): CA 54.782 54.782 54.987 -0.205 RESID 88 (M): CB 35.451 35.451 32.874 2.577 RESID 88 (M): H 8.716 8.716 8.678 0.038 RESID 89 (F): N 122.328 122.328 126.133 -3.805 RESID 89 (F): HA 5.210 5.210 4.925 0.285 RESID 89 (F): C 174.448 174.448 175.704 -1.256 RESID 89 (F): CA 56.452 56.452 55.634 0.818 RESID 89 (F): CB 44.088 44.088 41.613 2.475 RESID 89 (F): H 8.989 8.989 9.038 -0.049 RESID 90 (S): N 116.094 116.094 118.571 -2.477 RESID 90 (S): HA 5.681 5.681 4.895 0.786 RESID 90 (S): C 173.094 173.094 173.741 -0.647 RESID 90 (S): CA 56.645 56.645 57.420 -0.775 RESID 90 (S): CB 64.824 64.824 64.054 0.770 RESID 90 (S): H 8.680 8.680 8.790 -0.110 RESID 91 (F): N 120.812 120.812 123.660 -2.848 RESID 91 (F): HA 4.894 4.894 4.604 0.290 RESID 91 (F): C 174.500 174.500 175.621 -1.121 RESID 91 (F): CA 57.402 57.402 57.535 -0.133 RESID 91 (F): CB 43.327 43.327 40.666 2.662 RESID 91 (F): H 9.050 9.050 8.844 0.206 RESID 92 (N): N 115.876 115.876 117.136 -1.260 RESID 92 (N): HA 5.102 5.102 4.806 0.296 RESID 92 (N): C 174.901 174.901 173.297 1.604 RESID 92 (N): CA 52.207 52.207 53.147 -0.940 RESID 92 (N): CB 39.864 39.864 39.987 -0.124 RESID 92 (N): H 9.135 9.135 9.024 0.111 RESID 93 (N): N 118.335 118.335 117.713 0.622 RESID 93 (N): HA 4.901 4.901 4.943 -0.042 RESID 93 (N): C 174.579 174.579 174.853 -0.274 RESID 93 (N): CA 53.028 53.028 52.539 0.489 RESID 93 (N): CB 41.802 41.802 41.330 0.472 RESID 93 (N): H 7.271 7.271 7.970 -0.699 RESID 94 (R): N 129.027 129.027 121.701 7.326 RESID 94 (R): HA 3.865 3.865 4.327 -0.462 RESID 94 (R): C 176.782 176.782 176.907 -0.125 RESID 94 (R): CA 59.051 59.051 59.209 -0.158 RESID 94 (R): H 9.334 9.334 8.851 0.483 RESID 95 (T): N 115.756 115.756 116.001 -0.245 RESID 95 (T): HA 4.028 4.028 4.137 -0.109 RESID 95 (T): C 176.742 176.742 176.613 0.129 RESID 95 (T): CA 66.325 66.325 65.274 1.051 RESID 95 (T): CB 68.281 68.281 68.524 -0.243 RESID 95 (T): H 8.000 8.000 8.197 -0.197 RESID 96 (V): N 121.852 121.852 122.409 -0.557 RESID 96 (V): HA 3.796 3.796 3.844 -0.048 RESID 96 (V): C 177.587 177.587 177.302 0.285 RESID 96 (V): CA 65.958 65.958 66.084 -0.126 RESID 96 (V): CB 32.027 32.027 31.511 0.516 RESID 96 (V): H 7.609 7.609 8.218 -0.609 RESID 97 (M): N 117.469 117.469 116.666 0.803 RESID 97 (M): HA 2.337 2.337 4.404 -2.067 RESID 97 (M): C 177.257 177.257 178.096 -0.839 RESID 97 (M): H 7.337 7.337 7.755 -0.418 RESID 98 (D): N 118.162 118.162 120.002 -1.840 RESID 98 (D): HA 4.316 4.316 4.433 -0.117 RESID 98 (D): C 178.771 178.771 178.687 0.084 RESID 98 (D): CA 57.554 57.554 57.298 0.256 RESID 98 (D): CB 39.779 39.779 40.831 -1.052 RESID 98 (D): H 8.729 8.729 8.076 0.653 RESID 99 (N): N 120.303 120.303 118.850 1.453 RESID 99 (N): HA 4.469 4.469 4.617 -0.148 RESID 99 (N): C 178.220 178.220 177.497 0.723 RESID 99 (N): CA 56.094 56.094 55.806 0.288 RESID 99 (N): CB 38.372 38.372 38.729 -0.357 RESID 99 (N): H 8.104 8.104 8.058 0.046 RESID 100 (I): N 121.160 121.160 121.027 0.133 RESID 100 (I): HA 3.646 3.646 3.801 -0.155 RESID 100 (I): C 177.361 177.361 177.775 -0.414 RESID 100 (I): CA 62.746 62.746 64.709 -1.963 RESID 100 (I): CB 35.702 35.702 36.971 -1.269 RESID 100 (I): H 8.020 8.020 8.567 -0.547 RESID 101 (K): N 120.747 120.747 119.677 1.070 RESID 101 (K): HA 3.684 3.684 3.978 -0.294 RESID 101 (K): C 177.127 177.127 179.099 -1.972 RESID 101 (K): CA 60.160 60.160 59.690 0.470 RESID 101 (K): CB 32.997 32.997 32.108 0.889 RESID 101 (K): H 8.907 8.907 8.152 0.755 RESID 102 (M): N 116.126 116.126 116.270 -0.144 RESID 102 (M): HA 4.245 4.245 4.395 -0.150 RESID 102 (M): C 178.941 178.941 178.247 0.694 RESID 102 (M): CA 58.367 58.367 58.221 0.146 RESID 102 (M): CB 32.055 32.055 33.120 -1.065 RESID 102 (M): H 8.002 8.002 7.634 0.368 RESID 103 (T): N 117.988 117.988 116.466 1.522 RESID 103 (T): HA 3.861 3.861 4.206 -0.345 RESID 103 (T): C 176.493 176.493 176.420 0.073 RESID 103 (T): CA 66.168 66.168 66.315 -0.147 RESID 103 (T): CB 67.923 67.923 69.456 -1.533 RESID 103 (T): H 7.694 7.694 8.112 -0.418 RESID 104 (L): N 119.248 119.248 122.077 -2.829 RESID 104 (L): HA 3.880 3.880 4.065 -0.185 RESID 104 (L): C 178.072 178.072 178.453 -0.381 RESID 104 (L): CA 58.046 58.046 58.430 -0.384 RESID 104 (L): CB 42.894 42.894 41.606 1.288 RESID 104 (L): H 8.530 8.530 8.762 -0.232 RESID 105 (Q): N 119.071 119.071 117.179 1.892 RESID 105 (Q): HA 3.968 3.968 3.851 0.117 RESID 105 (Q): C 178.675 178.675 178.314 0.361 RESID 105 (Q): CA 59.073 59.073 58.840 0.233 RESID 105 (Q): CB 27.968 27.968 27.812 0.156 RESID 105 (Q): H 8.623 8.623 7.820 0.803 RESID 106 (Q): N 117.946 117.946 119.184 -1.238 RESID 106 (Q): HA 4.039 4.039 4.079 -0.040 RESID 106 (Q): C 178.677 178.677 178.229 0.448 RESID 106 (Q): CA 58.715 58.715 58.507 0.208 RESID 106 (Q): CB 28.464 28.464 28.438 0.026 RESID 106 (Q): H 7.581 7.581 7.944 -0.363 RESID 107 (I): N 120.013 120.013 118.322 1.691 RESID 107 (I): HA 3.465 3.465 3.750 -0.285 RESID 107 (I): C 177.586 177.586 178.016 -0.430 RESID 107 (I): CA 65.482 65.482 64.142 1.340 RESID 107 (I): CB 39.139 39.139 38.322 0.817 RESID 107 (I): H 7.801 7.801 8.008 -0.207 RESID 108 (I): N 117.686 117.686 122.575 -4.889 RESID 108 (I): HA 3.784 3.784 3.880 -0.096 RESID 108 (I): C 179.171 179.171 178.507 0.664 RESID 108 (I): CA 65.603 65.603 63.278 2.325 RESID 108 (I): CB 38.241 38.241 36.267 1.974 RESID 108 (I): H 8.734 8.734 8.201 0.533 RESID 109 (S): N 114.198 114.198 114.803 -0.605 RESID 109 (S): HA 4.214 4.214 4.065 0.149 RESID 109 (S): C 176.381 176.381 176.028 0.353 RESID 109 (S): CA 61.564 61.564 61.701 -0.137 RESID 109 (S): CB 62.831 62.831 62.940 -0.109 RESID 109 (S): H 7.881 7.881 8.329 -0.448 RESID 110 (R): N 121.010 121.010 119.651 1.359 RESID 110 (R): HA 4.137 4.137 3.907 0.230 RESID 110 (R): C 178.636 178.636 178.416 0.220 RESID 110 (R): CA 58.376 58.376 58.686 -0.310 RESID 110 (R): CB 29.850 29.850 29.879 -0.029 RESID 110 (R): H 7.550 7.550 7.310 0.240 RESID 111 (Y): N 117.243 117.243 116.196 1.047 RESID 111 (Y): HA 4.795 4.795 4.590 0.205 RESID 111 (Y): C 176.218 176.218 177.114 -0.896 RESID 111 (Y): CA 57.574 57.574 58.363 -0.789 RESID 111 (Y): CB 37.492 37.492 37.958 -0.466 RESID 111 (Y): H 7.496 7.496 7.906 -0.410 RESID 112 (K): N 121.040 121.040 121.666 -0.626 RESID 112 (K): HA 4.334 4.334 3.990 0.344 RESID 112 (K): C 177.437 177.437 178.189 -0.752 RESID 112 (K): CA 57.630 57.630 59.775 -2.145 RESID 112 (K): CB 32.590 32.590 32.262 0.328 RESID 112 (K): H 7.755 7.755 7.536 0.219 RESID 113 (D): N 120.593 120.593 118.236 2.357 RESID 113 (D): HA 4.637 4.637 4.445 0.192 RESID 113 (D): C 176.587 176.587 177.455 -0.868 RESID 113 (D): CB 41.093 41.093 40.850 0.243 RESID 113 (D): H 8.246 8.246 7.958 0.288 RESID 114 (A): N 123.721 123.721 121.101 2.620 RESID 114 (A): HA 4.349 4.349 4.244 0.105 RESID 114 (A): C 178.004 178.004 178.398 -0.394 RESID 114 (A): CA 52.886 52.886 53.139 -0.253 RESID 114 (A): CB 19.265 19.265 19.349 -0.084 RESID 114 (A): H 8.038 8.038 7.876 0.162 N HA C CA CB H RESID 3 (H): ----- -0.308 0.112 2.460 3.128 ----- RESID 4 (S): -0.549 0.529 1.223 -1.618 0.798 0.494 RESID 5 (G): 0.156 ----- -0.882 0.962 ----- -0.400 RESID 6 (A): 2.667 0.223 0.362 0.302 0.331 0.270 RESID 7 (A): -5.355 0.220 0.977 1.847 2.227 0.324 RESID 8 (I): 8.003 -0.166 0.820 -0.319 -1.738 1.429 RESID 9 (F): 2.930 -0.236 -0.886 0.340 -1.493 -0.708 RESID 10 (E): 0.748 -0.757 -0.968 -0.785 -0.163 -0.898 RESID 11 (K): -5.745 -0.504 0.519 0.558 -1.426 -0.670 RESID 12 (V): 2.224 0.024 0.549 1.093 0.091 0.640 RESID 13 (S): -0.197 -0.160 1.224 1.461 -0.974 0.154 RESID 14 (G): 4.269 ----- 0.618 1.064 ----- -0.909 RESID 15 (I): 3.484 0.360 1.179 0.010 1.899 0.273 RESID 16 (I): -1.267 0.412 -0.582 -0.270 2.285 0.113 RESID 17 (A): -3.115 0.167 1.694 1.145 -0.417 0.119 RESID 18 (I): -1.122 0.202 -1.694 -0.556 0.536 0.022 RESID 19 (N): 0.629 0.223 -0.384 -1.370 0.547 0.247 RESID 20 (E): -2.421 0.295 0.531 -1.137 1.127 1.010 RESID 21 (D): 3.311 -0.192 -0.638 0.741 -1.361 0.532 RESID 22 (V): -3.991 -0.161 -2.287 -0.419 1.362 -0.470 RESID 23 (S): -0.070 0.254 ----- -7.080 2.213 -0.488 RESID 24 (P): ----- 0.160 -0.981 0.943 2.664 ----- RESID 25 (A): -8.447 0.122 -1.313 -0.292 1.292 -0.555 RESID 26 (E): -7.460 -0.051 -0.655 -0.200 1.125 -0.324 RESID 27 (L): 2.113 0.141 -0.159 -0.568 0.770 -0.547 RESID 28 (T): -3.231 -0.066 -1.025 -1.417 1.960 -0.023 RESID 29 (W): -2.718 0.087 -0.739 -0.127 1.215 -0.237 RESID 30 (R): -3.188 0.409 -1.294 -0.790 1.970 -1.624 RESID 31 (S): -3.115 0.368 1.042 -2.023 0.816 0.058 RESID 32 (T): 3.757 -0.318 0.140 0.693 -0.614 0.228 RESID 33 (D): -3.308 -0.009 0.316 -0.323 ----- -0.080 RESID 34 (G): 3.841 ----- -0.634 0.118 ----- -0.370 RESID 35 (D): -0.986 0.122 -0.030 -0.807 -0.139 -0.188 RESID 36 (K): 3.023 0.296 0.629 0.292 -0.742 0.160 RESID 37 (V): -0.183 0.213 0.218 0.401 0.947 0.070 RESID 38 (H): -0.349 0.089 -0.049 0.348 -0.579 0.583 RESID 39 (T): 3.000 -0.062 0.058 -0.136 0.450 0.392 RESID 40 (V): -1.567 -0.459 0.055 -0.100 -0.214 -0.036 RESID 41 (V): 1.796 -0.261 2.632 2.018 -0.812 0.286 RESID 42 (L): 1.266 -0.272 -1.960 1.769 0.323 0.923 RESID 43 (S): -1.669 1.652 0.435 -0.383 -1.319 -1.224 RESID 44 (T): -1.358 0.272 -2.416 -0.107 -0.027 0.114 RESID 45 (I): -3.834 0.264 -1.844 -3.404 1.145 -0.662 RESID 46 (D): -0.549 0.203 -0.418 -0.663 2.450 0.508 RESID 47 (K): -4.616 0.102 -1.619 -0.373 0.318 0.108 RESID 48 (L): 1.113 0.320 -1.482 -1.057 0.539 0.583 RESID 49 (Q): -0.488 0.870 0.811 -1.533 0.979 0.579 RESID 50 (A): -3.557 1.055 1.098 -0.992 3.229 1.026 RESID 51 (T): -2.873 0.197 ----- -1.478 -0.850 0.391 RESID 52 (P): ----- 0.012 1.304 0.539 0.523 ----- RESID 53 (A): 3.885 -0.175 -0.386 0.920 -0.739 0.740 RESID 54 (S): -4.671 -0.186 0.559 -0.301 -0.466 -0.342 RESID 55 (S): 1.042 0.003 0.313 0.147 -0.001 0.104 RESID 56 (E): -1.826 0.067 1.300 -0.620 -0.102 0.021 RESID 57 (K): -0.308 -0.063 -0.073 0.832 1.844 0.828 RESID 58 (M): -2.107 -0.350 -1.274 0.340 3.019 0.040 RESID 59 (M): -1.489 0.896 0.578 -0.279 2.119 0.062 RESID 60 (L): -3.454 0.934 0.419 -0.576 1.971 0.412 RESID 61 (R): 3.575 -0.119 -0.881 0.034 0.653 0.592 RESID 62 (L): 4.469 0.189 0.295 0.863 -2.133 1.033 RESID 63 (I): -2.302 0.357 0.912 0.422 0.733 -0.225 RESID 64 (G): 0.316 ----- -0.588 1.390 ----- 0.945 RESID 65 (K): -1.956 0.128 -0.603 -0.543 1.551 -0.070 RESID 66 (V): -3.842 -0.172 0.716 0.250 -0.255 0.021 RESID 67 (D): 6.430 -0.139 2.036 -1.042 -2.526 0.061 RESID 68 (E): 2.491 -0.468 1.731 2.063 -0.605 0.136 RESID 69 (S): 0.595 -0.266 1.494 1.750 -0.429 0.528 RESID 70 (K): 0.582 -0.065 1.415 -0.603 ----- -0.427 RESID 71 (K): 1.936 0.467 0.122 -0.677 ----- -0.613 RESID 72 (R): 1.273 -0.104 0.958 1.338 -0.484 0.189 RESID 73 (K): 2.557 0.228 0.361 0.275 0.347 -0.068 RESID 74 (D): 1.285 -0.067 1.895 -0.494 0.084 0.044 RESID 75 (N): 0.236 0.077 0.802 0.225 1.720 -0.390 RESID 76 (E): 0.327 -0.148 -0.461 -0.244 ----- -0.185 RESID 77 (G): 0.336 ----- 1.196 0.541 ----- 0.090 RESID 78 (N): 1.516 -0.155 0.850 0.471 -1.383 0.519 RESID 79 (E): -2.995 0.197 0.015 -1.427 1.220 -0.060 RESID 80 (V): 5.878 -0.398 1.624 1.195 -1.475 -0.392 RESID 81 (V): 7.628 -0.133 ----- 0.586 0.489 0.092 RESID 82 (P): ----- 0.096 -0.176 -0.288 ----- ----- RESID 83 (K): -0.756 0.304 ----- -0.921 ----- 0.040 RESID 84 (P): ----- -0.178 0.467 -0.022 -0.037 ----- RESID 85 (Q): 1.157 0.060 0.096 -0.262 1.108 0.006 RESID 86 (R): -5.764 -0.039 -0.207 0.307 -0.131 -0.075 RESID 87 (H): -3.266 -0.023 0.447 -0.054 2.419 0.486 RESID 88 (M): 1.827 0.962 -0.208 -0.205 2.577 0.038 RESID 89 (F): -3.805 0.285 -1.256 0.818 2.475 -0.049 RESID 90 (S): -2.477 0.786 -0.647 -0.775 0.770 -0.110 RESID 91 (F): -2.848 0.290 -1.121 -0.133 2.662 0.206 RESID 92 (N): -1.260 0.296 1.604 -0.940 -0.124 0.111 RESID 93 (N): 0.622 -0.042 -0.274 0.489 0.472 -0.699 RESID 94 (R): 7.326 -0.462 -0.125 -0.158 ----- 0.483 RESID 95 (T): -0.245 -0.109 0.129 1.051 -0.243 -0.197 RESID 96 (V): -0.557 -0.048 0.285 -0.126 0.516 -0.609 RESID 97 (M): 0.803 -2.067 -0.839 ----- ----- -0.418 RESID 98 (D): -1.840 -0.117 0.084 0.256 -1.052 0.653 RESID 99 (N): 1.453 -0.148 0.723 0.288 -0.357 0.046 RESID 100 (I): 0.133 -0.155 -0.414 -1.963 -1.269 -0.547 RESID 101 (K): 1.070 -0.294 -1.972 0.470 0.889 0.755 RESID 102 (M): -0.144 -0.150 0.694 0.146 -1.065 0.368 RESID 103 (T): 1.522 -0.345 0.073 -0.147 -1.533 -0.418 RESID 104 (L): -2.829 -0.185 -0.381 -0.384 1.288 -0.232 RESID 105 (Q): 1.892 0.117 0.361 0.233 0.156 0.803 RESID 106 (Q): -1.238 -0.040 0.448 0.208 0.026 -0.363 RESID 107 (I): 1.691 -0.285 -0.430 1.340 0.817 -0.207 RESID 108 (I): -4.889 -0.096 0.664 2.325 1.974 0.533 RESID 109 (S): -0.605 0.149 0.353 -0.137 -0.109 -0.448 RESID 110 (R): 1.359 0.230 0.220 -0.310 -0.029 0.240 RESID 111 (Y): 1.047 0.205 -0.896 -0.789 -0.466 -0.410 RESID 112 (K): -0.626 0.344 -0.752 -2.145 0.328 0.219 RESID 113 (D): 2.357 0.192 -0.868 ----- 0.243 0.288 RESID 114 (A): 2.620 0.105 -0.394 -0.253 -0.084 0.162 DATA CS_STAT_INFO N RMS: 3.062 ppm Count: 108 Average Difference: 0.154 +/- 3.072 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 118 Average Difference: -0.062 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 108 Average Difference: -0.043 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 111 Average Difference: 0.081 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 100 Average Difference: -0.445 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 108 Average Difference: -0.047 +/- 0.504 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 115.950 -2.533 RESID 2 (S): HA 4.355 4.355 4.533 -0.178 RESID 2 (S): CA 58.647 58.647 60.026 -1.379 RESID 2 (S): CB 63.504 63.504 63.527 -0.023 RESID 2 (S): H 8.096 8.096 8.530 -0.434 RESID 3 (H): HA 4.677 4.677 4.768 -0.091 RESID 3 (H): C 173.601 173.601 173.921 -0.320 RESID 3 (H): CA 56.229 56.229 55.499 0.730 RESID 3 (H): CB 31.323 31.323 28.593 2.730 RESID 4 (S): N 113.555 113.555 112.377 1.178 RESID 4 (S): HA 5.483 5.483 5.036 0.447 RESID 4 (S): C 173.624 173.624 173.095 0.529 RESID 4 (S): CA 56.904 56.904 57.876 -0.972 RESID 4 (S): CB 65.900 65.900 65.688 0.212 RESID 4 (S): H 7.865 7.865 7.417 0.448 RESID 5 (G): N 107.050 107.050 108.209 -1.159 RESID 5 (G): C 170.915 170.915 172.561 -1.646 RESID 5 (G): CA 45.417 45.417 44.373 1.044 RESID 5 (G): H 8.370 8.370 8.943 -0.573 RESID 6 (A): N 125.347 125.347 124.162 1.185 RESID 6 (A): HA 4.953 4.953 4.604 0.349 RESID 6 (A): C 176.816 176.816 176.134 0.682 RESID 6 (A): CA 52.605 52.605 52.015 0.590 RESID 6 (A): CB 19.373 19.373 18.980 0.393 RESID 6 (A): H 8.671 8.671 8.490 0.181 RESID 7 (A): N 120.077 120.077 125.762 -5.685 RESID 7 (A): HA 4.662 4.662 4.400 0.262 RESID 7 (A): C 176.697 176.697 175.835 0.862 RESID 7 (A): CA 51.668 51.668 49.717 1.951 RESID 7 (A): CB 24.048 24.048 21.501 2.547 RESID 7 (A): H 8.391 8.391 7.986 0.405 RESID 8 (I): N 125.517 125.517 120.299 5.218 RESID 8 (I): HA 4.987 4.987 4.987 -0.000 RESID 8 (I): C 175.327 175.327 174.398 0.929 RESID 8 (I): CA 59.844 59.844 61.213 -1.369 RESID 8 (I): CB 39.589 39.589 41.050 -1.461 RESID 8 (I): H 9.383 9.383 7.964 1.419 RESID 9 (F): N 128.853 128.853 125.251 3.602 RESID 9 (F): HA 4.317 4.317 4.836 -0.519 RESID 9 (F): C 173.920 173.920 174.417 -0.497 RESID 9 (F): CA 56.118 56.118 56.208 -0.090 RESID 9 (F): CB 39.825 39.825 41.815 -1.990 RESID 9 (F): H 8.467 8.467 9.258 -0.791 RESID 10 (E): N 126.396 126.396 126.270 0.126 RESID 10 (E): HA 3.202 3.202 3.653 -0.451 RESID 10 (E): C 175.226 175.226 175.623 -0.397 RESID 10 (E): CA 56.680 56.680 57.357 -0.677 RESID 10 (E): CB 26.695 26.695 27.055 -0.360 RESID 10 (E): H 8.769 8.769 9.205 -0.436 RESID 11 (K): N 105.585 105.585 109.560 -3.975 RESID 11 (K): HA 3.402 3.402 3.888 -0.486 RESID 11 (K): C 175.596 175.596 174.878 0.718 RESID 11 (K): CA 58.448 58.448 57.581 0.867 RESID 11 (K): CB 30.134 30.134 31.101 -0.967 RESID 11 (K): H 7.931 7.931 8.350 -0.419 RESID 12 (V): N 123.819 123.819 121.257 2.562 RESID 12 (V): HA 4.417 4.417 4.418 -0.001 RESID 12 (V): C 175.188 175.188 174.479 0.709 RESID 12 (V): CA 61.685 61.685 60.323 1.362 RESID 12 (V): CB 34.179 34.179 34.392 -0.213 RESID 12 (V): H 7.954 7.954 7.550 0.404 RESID 13 (S): N 121.981 121.981 122.172 -0.191 RESID 13 (S): HA 4.624 4.624 4.831 -0.207 RESID 13 (S): C 175.408 175.408 174.198 1.210 RESID 13 (S): CA 59.766 59.766 57.519 2.247 RESID 13 (S): CB 63.591 63.591 64.177 -0.585 RESID 13 (S): H 8.895 8.895 8.649 0.246 RESID 14 (G): N 113.215 113.215 111.302 1.913 RESID 14 (G): C 172.790 172.790 172.417 0.373 RESID 14 (G): CA 46.537 46.537 44.536 2.001 RESID 14 (G): H 8.287 8.287 9.247 -0.960 RESID 15 (I): N 123.244 123.244 119.759 3.485 RESID 15 (I): HA 4.820 4.820 4.369 0.451 RESID 15 (I): C 175.417 175.417 174.065 1.352 RESID 15 (I): CA 59.303 59.303 59.567 -0.264 RESID 15 (I): CB 41.796 41.796 40.200 1.596 RESID 15 (I): H 8.330 8.330 7.527 0.803 RESID 16 (I): N 127.640 127.640 128.661 -1.021 RESID 16 (I): HA 4.967 4.967 4.299 0.668 RESID 16 (I): C 173.248 173.248 173.776 -0.528 RESID 16 (I): CA 59.812 59.812 60.025 -0.213 RESID 16 (I): CB 41.723 41.723 39.276 2.447 RESID 16 (I): H 9.438 9.438 9.221 0.217 RESID 17 (A): N 127.760 127.760 130.852 -3.092 RESID 17 (A): HA 5.105 5.105 4.962 0.143 RESID 17 (A): C 177.510 177.510 175.633 1.877 RESID 17 (A): CA 51.445 51.445 50.266 1.179 RESID 17 (A): CB 22.161 22.161 22.665 -0.504 RESID 17 (A): H 8.968 8.968 8.600 0.368 RESID 18 (I): N 122.269 122.269 123.100 -0.831 RESID 18 (I): HA 4.591 4.591 4.416 0.175 RESID 18 (I): C 174.334 174.334 175.955 -1.621 RESID 18 (I): CA 60.656 60.656 60.705 -0.049 RESID 18 (I): CB 39.064 39.064 38.301 0.763 RESID 18 (I): H 8.665 8.665 8.188 0.477 RESID 19 (N): N 127.568 127.568 127.067 0.501 RESID 19 (N): HA 5.080 5.080 4.781 0.299 RESID 19 (N): C 174.784 174.784 175.173 -0.389 RESID 19 (N): CA 51.638 51.638 53.051 -1.413 RESID 19 (N): CB 39.591 39.591 38.944 0.647 RESID 19 (N): H 9.378 9.378 9.072 0.306 RESID 20 (E): N 121.587 121.587 123.561 -1.974 RESID 20 (E): HA 4.703 4.703 4.382 0.321 RESID 20 (E): C 176.152 176.152 175.429 0.723 RESID 20 (E): CA 55.891 55.891 56.996 -1.105 RESID 20 (E): CB 30.867 30.867 30.092 0.775 RESID 20 (E): H 9.046 9.046 7.908 1.138 RESID 21 (D): N 121.077 121.077 117.391 3.686 RESID 21 (D): HA 4.619 4.619 4.736 -0.117 RESID 21 (D): C 175.688 175.688 175.859 -0.171 RESID 21 (D): CA 55.512 55.512 54.568 0.944 RESID 21 (D): CB 40.476 40.476 41.440 -0.964 RESID 21 (D): H 8.724 8.724 8.204 0.520 RESID 22 (V): N 113.035 113.035 115.040 -2.005 RESID 22 (V): HA 4.318 4.318 4.347 -0.029 RESID 22 (V): C 173.445 173.445 176.114 -2.669 RESID 22 (V): CA 59.049 59.049 60.286 -1.237 RESID 22 (V): CB 34.022 34.022 34.371 -0.349 RESID 22 (V): H 6.844 6.844 7.283 -0.439 RESID 23 (S): N 114.945 114.945 114.567 0.378 RESID 23 (S): HA 4.735 4.735 4.433 0.302 RESID 23 (S): CA 53.765 53.765 59.961 -6.196 RESID 23 (S): CB 64.743 64.743 61.533 3.210 RESID 23 (S): H 8.046 8.046 8.466 -0.421 RESID 24 (P): HA 4.768 4.768 4.592 0.176 RESID 24 (P): C 174.807 174.807 175.898 -1.091 RESID 24 (P): CA 62.760 62.760 61.957 0.803 RESID 24 (P): CB 34.741 34.741 31.943 2.798 RESID 25 (A): N 120.415 120.415 128.867 -8.452 RESID 25 (A): HA 4.515 4.515 4.383 0.132 RESID 25 (A): C 175.790 175.790 177.078 -1.288 RESID 25 (A): CA 52.533 52.533 52.821 -0.288 RESID 25 (A): CB 20.582 20.582 19.275 1.307 RESID 25 (A): H 7.979 7.979 8.520 -0.541 RESID 26 (E): N 115.395 115.395 122.910 -7.515 RESID 26 (E): HA 5.039 5.039 5.071 -0.032 RESID 26 (E): C 174.619 174.619 175.205 -0.586 RESID 26 (E): CA 54.029 54.029 54.153 -0.124 RESID 26 (E): CB 34.616 34.616 33.431 1.185 RESID 26 (E): H 7.851 7.851 8.161 -0.310 RESID 27 (L): N 124.661 124.661 122.766 1.895 RESID 27 (L): HA 5.026 5.026 4.868 0.158 RESID 27 (L): C 174.740 174.740 175.077 -0.337 RESID 27 (L): CA 53.781 53.781 53.987 -0.206 RESID 27 (L): CB 45.609 45.609 44.978 0.631 RESID 27 (L): H 8.898 8.898 9.321 -0.423 RESID 28 (T): N 121.731 121.731 124.759 -3.028 RESID 28 (T): HA 5.207 5.207 5.013 0.194 RESID 28 (T): C 172.661 172.661 173.744 -1.083 RESID 28 (T): CA 61.178 61.178 61.825 -0.647 RESID 28 (T): CB 71.422 71.422 68.990 2.432 RESID 28 (T): H 9.283 9.283 9.239 0.044 RESID 29 (W): N 128.950 128.950 131.563 -2.613 RESID 29 (W): HA 5.431 5.431 5.021 0.410 RESID 29 (W): C 173.939 173.939 174.369 -0.430 RESID 29 (W): CA 55.782 55.782 55.963 -0.181 RESID 29 (W): CB 32.177 32.177 30.225 1.952 RESID 29 (W): H 9.399 9.399 9.447 -0.048 RESID 30 (R): N 126.402 126.402 129.597 -3.195 RESID 30 (R): HA 4.829 4.829 4.414 0.415 RESID 30 (R): C 174.751 174.751 175.852 -1.101 RESID 30 (R): CA 53.389 53.389 54.046 -0.657 RESID 30 (R): CB 33.818 33.818 30.969 2.849 RESID 30 (R): H 7.613 7.613 9.075 -1.462 RESID 31 (S): N 118.353 118.353 120.796 -2.443 RESID 31 (S): HA 4.138 4.138 3.735 0.403 RESID 31 (S): C 176.426 176.426 175.508 0.918 RESID 31 (S): CA 58.013 58.013 58.340 -0.327 RESID 31 (S): CB 64.081 64.081 63.168 0.913 RESID 31 (S): H 8.086 8.086 8.304 -0.218 RESID 32 (T): N 119.213 119.213 114.085 5.128 RESID 32 (T): HA 3.856 3.856 4.100 -0.244 RESID 32 (T): C 175.664 175.664 175.681 -0.017 RESID 32 (T): CA 66.142 66.142 65.350 0.792 RESID 32 (T): CB 68.446 68.446 68.836 -0.390 RESID 32 (T): H 8.556 8.556 8.155 0.402 RESID 33 (D): N 117.260 117.260 121.231 -3.971 RESID 33 (D): HA 4.627 4.627 4.568 0.059 RESID 33 (D): C 177.098 177.098 176.831 0.267 RESID 33 (D): CA 54.367 54.367 54.905 -0.538 RESID 33 (D): H 8.236 8.236 8.331 -0.095 RESID 34 (G): N 109.136 109.136 106.338 2.798 RESID 34 (G): C 173.778 173.778 174.308 -0.530 RESID 34 (G): CA 45.399 45.399 45.044 0.355 RESID 34 (G): H 7.935 7.935 8.265 -0.330 RESID 35 (D): N 117.913 117.913 119.124 -1.211 RESID 35 (D): HA 4.530 4.530 4.768 -0.238 RESID 35 (D): C 175.403 175.403 175.758 -0.355 RESID 35 (D): CA 54.811 54.811 54.738 0.073 RESID 35 (D): CB 41.042 41.042 41.666 -0.624 RESID 35 (D): H 8.271 8.271 8.160 0.111 RESID 36 (K): N 120.335 120.335 119.824 0.511 RESID 36 (K): HA 4.907 4.907 4.737 0.170 RESID 36 (K): C 174.651 174.651 174.378 0.273 RESID 36 (K): CA 55.407 55.407 55.219 0.188 RESID 36 (K): CB 35.834 35.834 35.319 0.515 RESID 36 (K): H 7.769 7.769 8.239 -0.470 RESID 37 (V): N 121.484 121.484 122.692 -1.208 RESID 37 (V): HA 5.315 5.315 5.224 0.091 RESID 37 (V): C 175.069 175.069 175.246 -0.177 RESID 37 (V): CA 60.098 60.098 60.193 -0.095 RESID 37 (V): CB 36.058 36.058 35.402 0.656 RESID 37 (V): H 8.582 8.582 8.584 -0.002 RESID 38 (H): N 125.660 125.660 125.535 0.125 RESID 38 (H): HA 5.084 5.084 4.988 0.096 RESID 38 (H): C 173.268 173.268 173.392 -0.124 RESID 38 (H): CA 56.068 56.068 55.854 0.214 RESID 38 (H): CB 34.088 34.088 33.904 0.184 RESID 38 (H): H 9.621 9.621 9.022 0.599 RESID 39 (T): N 124.752 124.752 119.870 4.882 RESID 39 (T): HA 5.139 5.139 5.055 0.084 RESID 39 (T): C 173.208 173.208 173.215 -0.007 RESID 39 (T): CA 61.518 61.518 61.167 0.351 RESID 39 (T): CB 70.665 70.665 71.108 -0.443 RESID 39 (T): H 8.527 8.527 7.999 0.528 RESID 40 (V): N 126.002 126.002 125.432 0.570 RESID 40 (V): HA 3.924 3.924 4.281 -0.357 RESID 40 (V): C 174.731 174.731 173.936 0.795 RESID 40 (V): CA 60.350 60.350 60.882 -0.532 RESID 40 (V): CB 34.365 34.365 35.785 -1.420 RESID 40 (V): H 9.388 9.388 9.118 0.270 RESID 41 (V): N 129.872 129.872 128.097 1.775 RESID 41 (V): HA 3.984 3.984 4.247 -0.263 RESID 41 (V): C 179.410 179.410 176.555 2.855 RESID 41 (V): CA 63.616 63.616 61.696 1.920 RESID 41 (V): CB 30.988 30.988 31.695 -0.706 RESID 41 (V): H 9.054 9.054 8.838 0.216 RESID 42 (L): N 130.076 130.076 128.918 1.158 RESID 42 (L): HA 3.954 3.954 4.141 -0.187 RESID 42 (L): C 176.121 176.121 178.119 -1.998 RESID 42 (L): CA 58.622 58.622 57.152 1.470 RESID 42 (L): CB 40.823 40.823 40.579 0.244 RESID 42 (L): H 9.193 9.193 8.320 0.873 RESID 43 (S): N 109.703 109.703 112.270 -2.567 RESID 43 (S): HA 3.944 3.944 2.265 1.679 RESID 43 (S): C 175.455 175.455 175.107 0.348 RESID 43 (S): CA 59.442 59.442 60.419 -0.977 RESID 43 (S): CB 61.299 61.299 62.807 -1.508 RESID 43 (S): H 6.961 6.961 8.204 -1.243 RESID 44 (T): N 110.409 110.409 112.766 -2.357 RESID 44 (T): HA 4.519 4.519 4.188 0.331 RESID 44 (T): C 173.493 173.493 174.587 -1.094 RESID 44 (T): CA 62.076 62.076 63.091 -1.015 RESID 44 (T): CB 69.788 69.788 69.367 0.421 RESID 44 (T): H 7.657 7.657 7.850 -0.193 RESID 45 (I): N 120.972 120.972 124.689 -3.717 RESID 45 (I): HA 4.325 4.325 3.963 0.362 RESID 45 (I): C 173.882 173.882 176.356 -2.474 RESID 45 (I): CA 58.040 58.040 61.732 -3.692 RESID 45 (I): CB 36.500 36.500 35.465 1.036 RESID 45 (I): H 7.089 7.089 7.866 -0.777 RESID 46 (D): N 126.759 126.759 129.430 -2.671 RESID 46 (D): HA 4.662 4.662 4.434 0.228 RESID 46 (D): C 175.424 175.424 175.649 -0.225 RESID 46 (D): CA 55.017 55.017 56.327 -1.310 RESID 46 (D): CB 44.583 44.583 41.689 2.894 RESID 46 (D): H 9.372 9.372 8.290 1.082 RESID 47 (K): N 111.663 111.663 112.141 -0.478 RESID 47 (K): HA 4.753 4.753 4.417 0.336 RESID 47 (K): C 172.574 172.574 173.664 -1.090 RESID 47 (K): CA 54.615 54.615 55.318 -0.703 RESID 47 (K): CB 36.196 36.196 33.952 2.244 RESID 47 (K): H 7.522 7.522 7.555 -0.033 RESID 48 (L): N 123.295 123.295 120.665 2.630 RESID 48 (L): HA 5.143 5.143 4.812 0.331 RESID 48 (L): C 174.770 174.770 176.500 -1.730 RESID 48 (L): CA 52.936 52.936 54.091 -1.155 RESID 48 (L): CB 45.580 45.580 44.709 0.871 RESID 48 (L): H 8.938 8.938 8.462 0.476 RESID 49 (Q): N 120.979 120.979 119.724 1.255 RESID 49 (Q): HA 5.512 5.512 4.615 0.897 RESID 49 (Q): C 174.626 174.626 173.878 0.748 RESID 49 (Q): CA 53.631 53.631 55.126 -1.495 RESID 49 (Q): CB 34.089 34.089 33.355 0.734 RESID 49 (Q): H 9.246 9.246 8.623 0.623 RESID 50 (A): N 122.440 122.440 126.110 -3.670 RESID 50 (A): HA 5.808 5.808 4.854 0.954 RESID 50 (A): C 177.277 177.277 176.459 0.818 RESID 50 (A): CA 50.621 50.621 50.682 -0.061 RESID 50 (A): CB 24.523 24.523 21.762 2.761 RESID 50 (A): H 9.365 9.365 8.378 0.987 RESID 51 (T): N 114.289 114.289 117.491 -3.202 RESID 51 (T): HA 4.615 4.615 4.224 0.391 RESID 51 (T): CA 59.197 59.197 61.732 -2.535 RESID 51 (T): CB 67.937 67.937 67.863 0.074 RESID 51 (T): H 8.368 8.368 8.183 0.185 RESID 52 (P): HA 4.531 4.531 4.317 0.214 RESID 52 (P): C 178.380 178.380 177.949 0.431 RESID 52 (P): CA 62.375 62.375 62.954 -0.579 RESID 52 (P): CB 32.640 32.640 32.041 0.599 RESID 53 (A): N 126.235 126.235 123.144 3.091 RESID 53 (A): HA 4.030 4.030 4.003 0.027 RESID 53 (A): C 177.700 177.700 178.626 -0.926 RESID 53 (A): CA 54.795 54.795 54.562 0.233 RESID 53 (A): CB 18.019 18.019 18.835 -0.816 RESID 53 (A): H 9.122 9.122 8.369 0.753 RESID 54 (S): N 107.216 107.216 112.029 -4.813 RESID 54 (S): HA 4.238 4.238 4.305 -0.067 RESID 54 (S): C 174.957 174.957 173.973 0.984 RESID 54 (S): CA 58.260 58.260 59.774 -1.514 RESID 54 (S): CB 63.120 63.120 63.302 -0.182 RESID 54 (S): H 7.620 7.620 8.262 -0.642 RESID 55 (S): N 117.523 117.523 117.359 0.164 RESID 55 (S): HA 4.469 4.469 4.512 -0.043 RESID 55 (S): C 174.952 174.952 174.008 0.944 RESID 55 (S): CA 57.500 57.500 58.305 -0.805 RESID 55 (S): CB 63.801 63.801 63.751 0.050 RESID 55 (S): H 7.676 7.676 8.098 -0.422 RESID 56 (E): N 124.557 124.557 123.937 0.620 RESID 56 (E): HA 4.179 4.179 4.181 -0.002 RESID 56 (E): C 177.924 177.924 176.129 1.795 RESID 56 (E): CA 57.661 57.661 57.399 0.262 RESID 56 (E): CB 29.829 29.829 29.889 -0.060 RESID 56 (E): H 8.844 8.844 8.697 0.147 RESID 57 (K): N 119.220 119.220 119.968 -0.748 RESID 57 (K): HA 4.296 4.296 4.386 -0.090 RESID 57 (K): C 175.667 175.667 175.710 -0.043 RESID 57 (K): CA 55.855 55.855 54.920 0.935 RESID 57 (K): CB 33.855 33.855 32.086 1.769 RESID 57 (K): H 8.259 8.259 7.838 0.421 RESID 58 (M): N 123.270 123.270 125.294 -2.024 RESID 58 (M): HA 4.288 4.288 4.334 -0.046 RESID 58 (M): C 174.107 174.107 175.523 -1.416 RESID 58 (M): CA 55.067 55.067 56.186 -1.119 RESID 58 (M): CB 35.381 35.381 32.434 2.947 RESID 58 (M): H 8.811 8.811 8.873 -0.062 RESID 59 (M): N 120.490 120.490 121.209 -0.719 RESID 59 (M): HA 5.873 5.873 5.286 0.587 RESID 59 (M): C 174.459 174.459 173.361 1.098 RESID 59 (M): CA 54.903 54.903 54.948 -0.045 RESID 59 (M): CB 39.231 39.231 36.327 2.904 RESID 59 (M): H 8.395 8.395 8.864 -0.469 RESID 60 (L): N 118.105 118.105 121.797 -3.692 RESID 60 (L): HA 5.664 5.664 5.028 0.636 RESID 60 (L): C 175.664 175.664 175.263 0.401 RESID 60 (L): CA 53.128 53.128 54.113 -0.985 RESID 60 (L): CB 47.435 47.435 46.203 1.232 RESID 60 (L): H 9.103 9.103 9.437 -0.334 RESID 61 (R): N 120.757 120.757 121.049 -0.292 RESID 61 (R): HA 5.458 5.458 5.266 0.192 RESID 61 (R): C 173.515 173.515 174.160 -0.645 RESID 61 (R): CA 54.724 54.724 53.767 0.957 RESID 61 (R): CB 35.132 35.132 33.959 1.173 RESID 61 (R): H 9.287 9.287 8.972 0.315 RESID 62 (L): N 127.139 127.139 123.363 3.776 RESID 62 (L): HA 5.029 5.029 4.763 0.266 RESID 62 (L): C 175.440 175.440 175.195 0.245 RESID 62 (L): CA 54.400 54.400 53.457 0.943 RESID 62 (L): CB 43.103 43.103 45.317 -2.214 RESID 62 (L): H 9.307 9.307 8.323 0.984 RESID 63 (I): N 123.292 123.292 126.095 -2.803 RESID 63 (I): HA 4.588 4.588 4.208 0.380 RESID 63 (I): C 176.319 176.319 175.219 1.100 RESID 63 (I): CA 59.387 59.387 59.188 0.199 RESID 63 (I): CB 38.121 38.121 38.178 -0.057 RESID 63 (I): H 8.891 8.891 8.970 -0.079 RESID 64 (G): N 115.565 115.565 113.674 1.891 RESID 64 (G): C 172.551 172.551 173.222 -0.671 RESID 64 (G): CA 45.429 45.429 43.536 1.893 RESID 64 (G): H 9.356 9.356 7.921 1.435 RESID 65 (K): N 119.442 119.442 121.427 -1.985 RESID 65 (K): HA 4.295 4.295 4.033 0.262 RESID 65 (K): C 176.205 176.205 176.558 -0.353 RESID 65 (K): CA 56.588 56.588 57.442 -0.854 RESID 65 (K): CB 34.353 34.353 32.792 1.561 RESID 65 (K): H 8.361 8.361 8.350 0.011 RESID 66 (V): N 122.131 122.131 125.014 -2.883 RESID 66 (V): HA 4.086 4.086 4.238 -0.152 RESID 66 (V): C 175.265 175.265 174.210 1.055 RESID 66 (V): CA 62.063 62.063 61.204 0.859 RESID 66 (V): CB 33.264 33.264 32.615 0.649 RESID 66 (V): H 8.637 8.637 8.606 0.031 RESID 67 (D): N 125.510 125.510 116.623 8.887 RESID 67 (D): HA 4.727 4.727 4.639 0.088 RESID 67 (D): C 176.708 176.708 174.823 1.885 RESID 67 (D): CA 53.140 53.140 53.859 -0.719 RESID 67 (D): CB 40.930 40.930 41.634 -0.704 RESID 67 (D): H 8.460 8.460 8.076 0.384 RESID 68 (E): N 124.449 124.449 123.826 0.623 RESID 68 (E): HA 4.088 4.088 4.481 -0.393 RESID 68 (E): C 177.451 177.451 176.786 0.665 RESID 68 (E): CA 57.855 57.855 56.239 1.616 RESID 68 (E): CB 29.677 29.677 29.682 -0.005 RESID 68 (E): H 8.752 8.752 8.714 0.038 RESID 69 (S): N 115.515 115.515 114.622 0.893 RESID 69 (S): HA 4.329 4.329 4.440 -0.111 RESID 69 (S): C 175.277 175.277 175.152 0.125 RESID 69 (S): CA 60.139 60.139 58.880 1.260 RESID 69 (S): CB 63.223 63.223 64.138 -0.915 RESID 69 (S): H 8.497 8.497 8.059 0.438 RESID 70 (K): N 121.733 121.733 121.490 0.243 RESID 70 (K): HA 4.410 4.410 4.485 -0.075 RESID 70 (K): C 177.124 177.124 175.504 1.620 RESID 70 (K): CA 55.324 55.324 56.157 -0.833 RESID 70 (K): H 7.689 7.689 8.207 -0.518 RESID 71 (K): N 121.012 121.012 121.769 -0.757 RESID 71 (K): HA 4.407 4.407 4.166 0.241 RESID 71 (K): C 176.175 176.175 176.735 -0.560 RESID 71 (K): CA 56.612 56.612 56.955 -0.343 RESID 71 (K): H 7.750 7.750 8.278 -0.528 RESID 72 (R): N 122.064 122.064 118.346 3.718 RESID 72 (R): HA 4.601 4.601 4.634 -0.033 RESID 72 (R): C 175.228 175.228 174.302 0.926 RESID 72 (R): CA 54.929 54.929 55.027 -0.098 RESID 72 (R): CB 32.325 32.325 32.508 -0.183 RESID 72 (R): H 8.420 8.420 8.147 0.273 RESID 73 (K): N 121.217 121.217 118.626 2.591 RESID 73 (K): HA 4.933 4.933 4.864 0.069 RESID 73 (K): C 177.010 177.010 176.000 1.010 RESID 73 (K): CA 55.205 55.205 55.021 0.184 RESID 73 (K): CB 34.680 34.680 33.947 0.733 RESID 73 (K): H 8.401 8.401 8.301 0.100 RESID 74 (D): N 122.025 122.025 120.107 1.918 RESID 74 (D): HA 4.710 4.710 4.751 -0.041 RESID 74 (D): C 177.475 177.475 176.216 1.259 RESID 74 (D): CA 52.756 52.756 53.272 -0.516 RESID 74 (D): CB 41.022 41.022 41.231 -0.209 RESID 74 (D): H 8.582 8.582 8.401 0.181 RESID 75 (N): N 116.228 116.228 116.126 0.102 RESID 75 (N): HA 4.536 4.536 4.438 0.098 RESID 75 (N): C 175.999 175.999 175.062 0.937 RESID 75 (N): CA 54.853 54.853 54.745 0.108 RESID 75 (N): CB 38.132 38.132 37.825 0.307 RESID 75 (N): H 8.433 8.433 8.536 -0.103 RESID 76 (E): N 118.958 118.958 117.519 1.439 RESID 76 (E): HA 4.381 4.381 4.487 -0.106 RESID 76 (E): C 176.556 176.556 177.052 -0.496 RESID 76 (E): CA 56.163 56.163 56.405 -0.242 RESID 76 (E): H 8.162 8.162 8.409 -0.247 RESID 77 (G): N 108.062 108.062 107.008 1.054 RESID 77 (G): C 174.247 174.247 173.202 1.045 RESID 77 (G): CA 45.210 45.210 44.706 0.503 RESID 77 (G): H 8.106 8.106 8.067 0.039 RESID 78 (N): N 119.929 119.929 120.696 -0.767 RESID 78 (N): HA 4.746 4.746 4.802 -0.056 RESID 78 (N): C 175.035 175.035 174.741 0.294 RESID 78 (N): CA 52.795 52.795 52.279 0.516 RESID 78 (N): CB 38.945 38.945 38.652 0.293 RESID 78 (N): H 8.569 8.569 8.259 0.310 RESID 79 (E): N 121.658 121.658 125.636 -3.978 RESID 79 (E): HA 4.481 4.481 4.219 0.262 RESID 79 (E): C 176.302 176.302 175.870 0.432 RESID 79 (E): CA 56.662 56.662 56.298 0.364 RESID 79 (E): CB 30.643 30.643 27.634 3.009 RESID 79 (E): H 8.691 8.691 8.761 -0.070 RESID 80 (V): N 123.997 123.997 118.059 5.938 RESID 80 (V): HA 4.255 4.255 4.369 -0.114 RESID 80 (V): C 175.544 175.544 174.974 0.570 RESID 80 (V): CA 61.293 61.293 61.184 0.109 RESID 80 (V): CB 33.543 33.543 33.024 0.519 RESID 80 (V): H 8.581 8.581 8.309 0.272 RESID 81 (V): N 126.545 126.545 118.464 8.081 RESID 81 (V): HA 4.426 4.426 4.415 0.011 RESID 81 (V): CA 59.551 59.551 59.091 0.460 RESID 81 (V): CB 32.894 32.894 32.584 0.310 RESID 81 (V): H 8.407 8.407 8.301 0.106 RESID 82 (P): HA 4.432 4.432 4.292 0.140 RESID 82 (P): C 176.036 176.036 176.084 -0.048 RESID 82 (P): CA 62.565 62.565 63.001 -0.436 RESID 83 (K): N 121.727 121.727 123.037 -1.310 RESID 83 (K): HA 4.551 4.551 4.196 0.355 RESID 83 (K): CA 53.779 53.779 55.972 -2.193 RESID 83 (K): H 8.316 8.316 8.382 -0.066 RESID 84 (P): HA 4.293 4.293 4.385 -0.092 RESID 84 (P): C 176.883 176.883 176.474 0.409 RESID 84 (P): CA 62.476 62.476 62.422 0.054 RESID 84 (P): CB 32.441 32.441 32.498 -0.056 RESID 85 (Q): N 121.423 121.423 121.206 0.217 RESID 85 (Q): HA 4.145 4.145 4.131 0.014 RESID 85 (Q): C 175.026 175.026 175.361 -0.335 RESID 85 (Q): CA 56.041 56.041 56.670 -0.629 RESID 85 (Q): CB 29.809 29.809 28.292 1.517 RESID 85 (Q): H 8.471 8.471 8.534 -0.063 RESID 86 (R): N 120.972 120.972 121.845 -0.873 RESID 86 (R): HA 5.187 5.187 5.000 0.187 RESID 86 (R): C 175.091 175.091 174.906 0.185 RESID 86 (R): CA 54.392 54.392 53.912 0.480 RESID 86 (R): CB 33.428 33.428 33.723 -0.295 RESID 86 (R): H 8.265 8.265 8.083 0.182 RESID 87 (H): N 120.390 120.390 118.029 2.361 RESID 87 (H): HA 4.745 4.745 4.924 -0.179 RESID 87 (H): C 173.730 173.730 173.610 0.120 RESID 87 (H): CA 54.207 54.207 54.636 -0.429 RESID 87 (H): CB 33.597 33.597 32.791 0.806 RESID 87 (H): H 8.590 8.590 8.224 0.366 RESID 88 (M): N 126.611 126.611 121.467 5.144 RESID 88 (M): HA 5.320 5.320 4.458 0.862 RESID 88 (M): C 173.520 173.520 174.026 -0.506 RESID 88 (M): CA 54.782 54.782 54.812 -0.030 RESID 88 (M): CB 35.451 35.451 33.787 1.664 RESID 88 (M): H 8.716 8.716 8.723 -0.007 RESID 89 (F): N 122.328 122.328 126.404 -4.076 RESID 89 (F): HA 5.210 5.210 5.630 -0.420 RESID 89 (F): C 174.448 174.448 175.374 -0.926 RESID 89 (F): CA 56.452 56.452 54.527 1.925 RESID 89 (F): CB 44.088 44.088 41.059 3.029 RESID 89 (F): H 8.989 8.989 8.973 0.016 RESID 90 (S): N 116.094 116.094 119.332 -3.238 RESID 90 (S): HA 5.681 5.681 5.011 0.670 RESID 90 (S): C 173.094 173.094 173.872 -0.778 RESID 90 (S): CA 56.645 56.645 57.527 -0.882 RESID 90 (S): CB 64.824 64.824 64.001 0.823 RESID 90 (S): H 8.680 8.680 8.482 0.198 RESID 91 (F): N 120.812 120.812 124.486 -3.674 RESID 91 (F): HA 4.894 4.894 4.496 0.398 RESID 91 (F): C 174.500 174.500 175.973 -1.473 RESID 91 (F): CA 57.402 57.402 58.566 -1.164 RESID 91 (F): CB 43.327 43.327 40.426 2.901 RESID 91 (F): H 9.050 9.050 8.788 0.262 RESID 92 (N): N 115.876 115.876 118.607 -2.731 RESID 92 (N): HA 5.102 5.102 4.805 0.297 RESID 92 (N): C 174.901 174.901 174.629 0.272 RESID 92 (N): CA 52.207 52.207 52.443 -0.236 RESID 92 (N): CB 39.864 39.864 39.107 0.757 RESID 92 (N): H 9.135 9.135 8.879 0.256 RESID 93 (N): N 118.335 118.335 116.773 1.562 RESID 93 (N): HA 4.901 4.901 4.811 0.090 RESID 93 (N): C 174.579 174.579 175.049 -0.470 RESID 93 (N): CA 53.028 53.028 53.153 -0.125 RESID 93 (N): CB 41.802 41.802 40.942 0.860 RESID 93 (N): H 7.271 7.271 7.950 -0.679 RESID 94 (R): N 129.027 129.027 121.381 7.646 RESID 94 (R): HA 3.865 3.865 4.301 -0.436 RESID 94 (R): C 176.782 176.782 177.044 -0.262 RESID 94 (R): CA 59.051 59.051 58.771 0.280 RESID 94 (R): H 9.334 9.334 8.702 0.632 RESID 95 (T): N 115.756 115.756 115.428 0.328 RESID 95 (T): HA 4.028 4.028 4.304 -0.276 RESID 95 (T): C 176.742 176.742 176.470 0.272 RESID 95 (T): CA 66.325 66.325 65.821 0.504 RESID 95 (T): CB 68.281 68.281 68.153 0.128 RESID 95 (T): H 8.000 8.000 8.053 -0.053 RESID 96 (V): N 121.852 121.852 120.212 1.640 RESID 96 (V): HA 3.796 3.796 3.795 0.001 RESID 96 (V): C 177.587 177.587 177.038 0.549 RESID 96 (V): CA 65.958 65.958 66.115 -0.157 RESID 96 (V): CB 32.027 32.027 31.984 0.043 RESID 96 (V): H 7.609 7.609 8.247 -0.638 RESID 97 (M): N 117.469 117.469 118.898 -1.429 RESID 97 (M): HA 2.337 2.337 3.995 -1.658 RESID 97 (M): C 177.257 177.257 176.820 0.437 RESID 97 (M): H 7.337 7.337 7.714 -0.377 RESID 98 (D): N 118.162 118.162 118.973 -0.811 RESID 98 (D): HA 4.316 4.316 4.364 -0.048 RESID 98 (D): C 178.771 178.771 179.036 -0.265 RESID 98 (D): CA 57.554 57.554 57.367 0.187 RESID 98 (D): CB 39.779 39.779 39.902 -0.123 RESID 98 (D): H 8.729 8.729 7.878 0.851 RESID 99 (N): N 120.303 120.303 117.849 2.454 RESID 99 (N): HA 4.469 4.469 4.588 -0.119 RESID 99 (N): C 178.220 178.220 176.475 1.745 RESID 99 (N): CA 56.094 56.094 56.009 0.085 RESID 99 (N): CB 38.372 38.372 38.852 -0.479 RESID 99 (N): H 8.104 8.104 7.709 0.395 RESID 100 (I): N 121.160 121.160 120.704 0.456 RESID 100 (I): HA 3.646 3.646 3.983 -0.337 RESID 100 (I): C 177.361 177.361 177.789 -0.428 RESID 100 (I): CA 62.746 62.746 63.205 -0.459 RESID 100 (I): CB 35.702 35.702 37.755 -2.053 RESID 100 (I): H 8.020 8.020 7.846 0.174 RESID 101 (K): N 120.747 120.747 120.369 0.378 RESID 101 (K): HA 3.684 3.684 3.902 -0.218 RESID 101 (K): C 177.127 177.127 179.026 -1.899 RESID 101 (K): CA 60.160 60.160 60.261 -0.101 RESID 101 (K): CB 32.997 32.997 32.364 0.633 RESID 101 (K): H 8.907 8.907 8.443 0.464 RESID 102 (M): N 116.126 116.126 115.474 0.652 RESID 102 (M): HA 4.245 4.245 4.521 -0.276 RESID 102 (M): C 178.941 178.941 177.930 1.011 RESID 102 (M): CA 58.367 58.367 58.205 0.163 RESID 102 (M): CB 32.055 32.055 32.966 -0.911 RESID 102 (M): H 8.002 8.002 7.607 0.395 RESID 103 (T): N 117.988 117.988 116.444 1.544 RESID 103 (T): HA 3.861 3.861 4.018 -0.157 RESID 103 (T): C 176.493 176.493 176.245 0.248 RESID 103 (T): CA 66.168 66.168 65.978 0.190 RESID 103 (T): CB 67.923 67.923 69.081 -1.158 RESID 103 (T): H 7.694 7.694 7.329 0.365 RESID 104 (L): N 119.248 119.248 121.460 -2.212 RESID 104 (L): HA 3.880 3.880 3.984 -0.104 RESID 104 (L): C 178.072 178.072 178.249 -0.177 RESID 104 (L): CA 58.046 58.046 58.535 -0.489 RESID 104 (L): CB 42.894 42.894 41.497 1.397 RESID 104 (L): H 8.530 8.530 8.750 -0.220 RESID 105 (Q): N 119.071 119.071 117.223 1.848 RESID 105 (Q): HA 3.968 3.968 3.840 0.128 RESID 105 (Q): C 178.675 178.675 178.259 0.416 RESID 105 (Q): CA 59.073 59.073 58.823 0.250 RESID 105 (Q): CB 27.968 27.968 27.791 0.177 RESID 105 (Q): H 8.623 8.623 7.787 0.836 RESID 106 (Q): N 117.946 117.946 119.130 -1.184 RESID 106 (Q): HA 4.039 4.039 4.064 -0.025 RESID 106 (Q): C 178.677 178.677 178.515 0.162 RESID 106 (Q): CA 58.715 58.715 58.540 0.175 RESID 106 (Q): CB 28.464 28.464 28.474 -0.010 RESID 106 (Q): H 7.581 7.581 7.886 -0.305 RESID 107 (I): N 120.013 120.013 119.403 0.610 RESID 107 (I): HA 3.465 3.465 3.709 -0.244 RESID 107 (I): C 177.586 177.586 177.395 0.191 RESID 107 (I): CA 65.482 65.482 64.305 1.177 RESID 107 (I): CB 39.139 39.139 38.094 1.045 RESID 107 (I): H 7.801 7.801 8.015 -0.214 RESID 108 (I): N 117.686 117.686 121.344 -3.658 RESID 108 (I): HA 3.784 3.784 3.830 -0.046 RESID 108 (I): C 179.171 179.171 178.704 0.467 RESID 108 (I): CA 65.603 65.603 63.182 2.421 RESID 108 (I): CB 38.241 38.241 36.601 1.640 RESID 108 (I): H 8.734 8.734 7.962 0.772 RESID 109 (S): N 114.198 114.198 115.050 -0.852 RESID 109 (S): HA 4.214 4.214 4.096 0.118 RESID 109 (S): C 176.381 176.381 176.248 0.133 RESID 109 (S): CA 61.564 61.564 61.973 -0.409 RESID 109 (S): CB 62.831 62.831 62.784 0.047 RESID 109 (S): H 7.881 7.881 8.333 -0.452 RESID 110 (R): N 121.010 121.010 119.831 1.179 RESID 110 (R): HA 4.137 4.137 3.905 0.232 RESID 110 (R): C 178.636 178.636 177.645 0.991 RESID 110 (R): CA 58.376 58.376 58.608 -0.232 RESID 110 (R): CB 29.850 29.850 29.864 -0.014 RESID 110 (R): H 7.550 7.550 7.210 0.340 RESID 111 (Y): N 117.243 117.243 116.532 0.711 RESID 111 (Y): HA 4.795 4.795 4.579 0.216 RESID 111 (Y): C 176.218 176.218 177.401 -1.183 RESID 111 (Y): CA 57.574 57.574 59.400 -1.826 RESID 111 (Y): CB 37.492 37.492 38.389 -0.897 RESID 111 (Y): H 7.496 7.496 7.764 -0.268 RESID 112 (K): N 121.040 121.040 120.170 0.870 RESID 112 (K): HA 4.334 4.334 4.025 0.309 RESID 112 (K): C 177.437 177.437 178.336 -0.899 RESID 112 (K): CA 57.630 57.630 59.307 -1.677 RESID 112 (K): CB 32.590 32.590 32.125 0.465 RESID 112 (K): H 7.755 7.755 7.583 0.172 RESID 113 (D): N 120.593 120.593 118.728 1.865 RESID 113 (D): HA 4.637 4.637 4.461 0.176 RESID 113 (D): C 176.587 176.587 177.490 -0.903 RESID 113 (D): CB 41.093 41.093 40.797 0.296 RESID 113 (D): H 8.246 8.246 7.964 0.282 RESID 114 (A): N 123.721 123.721 120.546 3.175 RESID 114 (A): HA 4.349 4.349 4.231 0.118 RESID 114 (A): C 178.004 178.004 178.180 -0.176 RESID 114 (A): CA 52.886 52.886 52.991 -0.105 RESID 114 (A): CB 19.265 19.265 19.393 -0.128 RESID 114 (A): H 8.038 8.038 7.771 0.267 N HA C CA CB H RESID 3 (H): ----- -0.091 -0.320 0.730 2.730 ----- RESID 4 (S): 1.178 0.447 0.529 -0.972 0.212 0.448 RESID 5 (G): -1.159 ----- -1.646 1.044 ----- -0.573 RESID 6 (A): 1.185 0.349 0.682 0.590 0.393 0.181 RESID 7 (A): -5.685 0.262 0.862 1.951 2.547 0.405 RESID 8 (I): 5.218 -0.000 0.929 -1.369 -1.461 1.419 RESID 9 (F): 3.602 -0.519 -0.497 -0.090 -1.990 -0.791 RESID 10 (E): 0.126 -0.451 -0.397 -0.677 -0.360 -0.436 RESID 11 (K): -3.975 -0.486 0.718 0.867 -0.967 -0.419 RESID 12 (V): 2.562 -0.001 0.709 1.362 -0.213 0.404 RESID 13 (S): -0.191 -0.207 1.210 2.247 -0.585 0.246 RESID 14 (G): 1.913 ----- 0.373 2.001 ----- -0.960 RESID 15 (I): 3.485 0.451 1.352 -0.264 1.596 0.803 RESID 16 (I): -1.021 0.668 -0.528 -0.213 2.447 0.217 RESID 17 (A): -3.092 0.143 1.877 1.179 -0.504 0.368 RESID 18 (I): -0.831 0.175 -1.621 -0.049 0.763 0.477 RESID 19 (N): 0.501 0.299 -0.389 -1.413 0.647 0.306 RESID 20 (E): -1.974 0.321 0.723 -1.105 0.775 1.138 RESID 21 (D): 3.686 -0.117 -0.171 0.944 -0.964 0.520 RESID 22 (V): -2.005 -0.029 -2.669 -1.237 -0.349 -0.439 RESID 23 (S): 0.378 0.302 ----- -6.196 3.210 -0.421 RESID 24 (P): ----- 0.176 -1.091 0.803 2.798 ----- RESID 25 (A): -8.452 0.132 -1.288 -0.288 1.307 -0.541 RESID 26 (E): -7.515 -0.032 -0.586 -0.124 1.185 -0.310 RESID 27 (L): 1.895 0.158 -0.337 -0.206 0.631 -0.423 RESID 28 (T): -3.028 0.194 -1.083 -0.647 2.432 0.044 RESID 29 (W): -2.613 0.410 -0.430 -0.181 1.952 -0.048 RESID 30 (R): -3.195 0.415 -1.101 -0.657 2.849 -1.462 RESID 31 (S): -2.443 0.403 0.918 -0.327 0.913 -0.218 RESID 32 (T): 5.128 -0.244 -0.017 0.792 -0.390 0.402 RESID 33 (D): -3.971 0.059 0.267 -0.538 ----- -0.095 RESID 34 (G): 2.798 ----- -0.530 0.355 ----- -0.330 RESID 35 (D): -1.211 -0.238 -0.355 0.073 -0.624 0.111 RESID 36 (K): 0.511 0.170 0.273 0.188 0.515 -0.470 RESID 37 (V): -1.208 0.091 -0.177 -0.095 0.656 -0.002 RESID 38 (H): 0.125 0.096 -0.124 0.214 0.184 0.599 RESID 39 (T): 4.882 0.084 -0.007 0.351 -0.443 0.528 RESID 40 (V): 0.570 -0.357 0.795 -0.532 -1.420 0.270 RESID 41 (V): 1.775 -0.263 2.855 1.920 -0.706 0.216 RESID 42 (L): 1.158 -0.187 -1.998 1.470 0.244 0.873 RESID 43 (S): -2.567 1.679 0.348 -0.977 -1.508 -1.243 RESID 44 (T): -2.357 0.331 -1.094 -1.015 0.421 -0.193 RESID 45 (I): -3.717 0.362 -2.474 -3.692 1.036 -0.777 RESID 46 (D): -2.671 0.228 -0.225 -1.310 2.894 1.082 RESID 47 (K): -0.478 0.336 -1.090 -0.703 2.244 -0.033 RESID 48 (L): 2.630 0.331 -1.730 -1.155 0.871 0.476 RESID 49 (Q): 1.255 0.897 0.748 -1.495 0.734 0.623 RESID 50 (A): -3.670 0.954 0.818 -0.061 2.761 0.987 RESID 51 (T): -3.202 0.391 ----- -2.535 0.074 0.185 RESID 52 (P): ----- 0.214 0.431 -0.579 0.599 ----- RESID 53 (A): 3.091 0.027 -0.926 0.233 -0.816 0.753 RESID 54 (S): -4.813 -0.067 0.984 -1.514 -0.182 -0.642 RESID 55 (S): 0.164 -0.043 0.944 -0.805 0.050 -0.422 RESID 56 (E): 0.620 -0.002 1.795 0.262 -0.060 0.147 RESID 57 (K): -0.748 -0.090 -0.043 0.935 1.769 0.421 RESID 58 (M): -2.024 -0.046 -1.416 -1.119 2.947 -0.062 RESID 59 (M): -0.719 0.587 1.098 -0.045 2.904 -0.469 RESID 60 (L): -3.692 0.636 0.401 -0.985 1.232 -0.334 RESID 61 (R): -0.292 0.192 -0.645 0.957 1.173 0.315 RESID 62 (L): 3.776 0.266 0.245 0.943 -2.214 0.984 RESID 63 (I): -2.803 0.380 1.100 0.199 -0.057 -0.079 RESID 64 (G): 1.891 ----- -0.671 1.893 ----- 1.435 RESID 65 (K): -1.985 0.262 -0.353 -0.854 1.561 0.011 RESID 66 (V): -2.883 -0.152 1.055 0.859 0.649 0.031 RESID 67 (D): 8.887 0.088 1.885 -0.719 -0.704 0.384 RESID 68 (E): 0.623 -0.393 0.665 1.616 -0.005 0.038 RESID 69 (S): 0.893 -0.111 0.125 1.260 -0.915 0.438 RESID 70 (K): 0.243 -0.075 1.620 -0.833 ----- -0.518 RESID 71 (K): -0.757 0.241 -0.560 -0.343 ----- -0.528 RESID 72 (R): 3.718 -0.033 0.926 -0.098 -0.183 0.273 RESID 73 (K): 2.591 0.069 1.010 0.184 0.733 0.100 RESID 74 (D): 1.918 -0.041 1.259 -0.516 -0.209 0.181 RESID 75 (N): 0.102 0.098 0.937 0.108 0.307 -0.103 RESID 76 (E): 1.439 -0.106 -0.496 -0.242 ----- -0.247 RESID 77 (G): 1.054 ----- 1.045 0.503 ----- 0.039 RESID 78 (N): -0.767 -0.056 0.294 0.516 0.293 0.310 RESID 79 (E): -3.978 0.262 0.432 0.364 3.009 -0.070 RESID 80 (V): 5.938 -0.114 0.570 0.109 0.519 0.272 RESID 81 (V): 8.081 0.011 ----- 0.460 0.310 0.106 RESID 82 (P): ----- 0.140 -0.048 -0.436 ----- ----- RESID 83 (K): -1.310 0.355 ----- -2.193 ----- -0.066 RESID 84 (P): ----- -0.092 0.409 0.054 -0.056 ----- RESID 85 (Q): 0.217 0.014 -0.335 -0.629 1.517 -0.063 RESID 86 (R): -0.873 0.187 0.185 0.480 -0.295 0.182 RESID 87 (H): 2.361 -0.179 0.120 -0.429 0.806 0.366 RESID 88 (M): 5.144 0.862 -0.506 -0.030 1.664 -0.007 RESID 89 (F): -4.076 -0.420 -0.926 1.925 3.029 0.016 RESID 90 (S): -3.238 0.670 -0.778 -0.882 0.823 0.198 RESID 91 (F): -3.674 0.398 -1.473 -1.164 2.901 0.262 RESID 92 (N): -2.731 0.297 0.272 -0.236 0.757 0.256 RESID 93 (N): 1.562 0.090 -0.470 -0.125 0.860 -0.679 RESID 94 (R): 7.646 -0.436 -0.262 0.280 ----- 0.632 RESID 95 (T): 0.328 -0.276 0.272 0.504 0.128 -0.053 RESID 96 (V): 1.640 0.001 0.549 -0.157 0.043 -0.638 RESID 97 (M): -1.429 -1.658 0.437 ----- ----- -0.377 RESID 98 (D): -0.811 -0.048 -0.265 0.187 -0.123 0.851 RESID 99 (N): 2.454 -0.119 1.745 0.085 -0.479 0.395 RESID 100 (I): 0.456 -0.337 -0.428 -0.459 -2.053 0.174 RESID 101 (K): 0.378 -0.218 -1.899 -0.101 0.633 0.464 RESID 102 (M): 0.652 -0.276 1.011 0.163 -0.911 0.395 RESID 103 (T): 1.544 -0.157 0.248 0.190 -1.158 0.365 RESID 104 (L): -2.212 -0.104 -0.177 -0.489 1.397 -0.220 RESID 105 (Q): 1.848 0.128 0.416 0.250 0.177 0.836 RESID 106 (Q): -1.184 -0.025 0.162 0.175 -0.010 -0.305 RESID 107 (I): 0.610 -0.244 0.191 1.177 1.045 -0.214 RESID 108 (I): -3.658 -0.046 0.467 2.421 1.640 0.772 RESID 109 (S): -0.852 0.118 0.133 -0.409 0.047 -0.452 RESID 110 (R): 1.179 0.232 0.991 -0.232 -0.014 0.340 RESID 111 (Y): 0.711 0.216 -1.183 -1.826 -0.897 -0.268 RESID 112 (K): 0.870 0.309 -0.899 -1.677 0.465 0.172 RESID 113 (D): 1.865 0.176 -0.903 ----- 0.296 0.282 RESID 114 (A): 3.175 0.118 -0.176 -0.105 -0.128 0.267 DATA CS_STAT_INFO N RMS: 3.011 ppm Count: 108 Average Difference: 0.000 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 118 Average Difference: -0.087 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 108 Average Difference: -0.033 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 111 Average Difference: 0.120 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 100 Average Difference: -0.543 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 108 Average Difference: -0.087 +/- 0.515 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 114.538 -1.121 RESID 2 (S): HA 4.355 4.355 4.295 0.060 RESID 2 (S): CA 58.647 58.647 60.579 -1.932 RESID 2 (S): CB 63.504 63.504 63.444 0.060 RESID 2 (S): H 8.096 8.096 8.482 -0.386 RESID 3 (H): HA 4.677 4.677 4.687 -0.010 RESID 3 (H): C 173.601 173.601 173.421 0.180 RESID 3 (H): CA 56.229 56.229 55.288 0.941 RESID 3 (H): CB 31.323 31.323 28.640 2.683 RESID 4 (S): N 113.555 113.555 111.818 1.737 RESID 4 (S): HA 5.483 5.483 4.972 0.511 RESID 4 (S): C 173.624 173.624 172.298 1.326 RESID 4 (S): CA 56.904 56.904 58.040 -1.136 RESID 4 (S): CB 65.900 65.900 65.709 0.191 RESID 4 (S): H 7.865 7.865 7.353 0.512 RESID 5 (G): N 107.050 107.050 106.319 0.731 RESID 5 (G): C 170.915 170.915 171.935 -1.020 RESID 5 (G): CA 45.417 45.417 44.409 1.008 RESID 5 (G): H 8.370 8.370 8.803 -0.433 RESID 6 (A): N 125.347 125.347 123.674 1.673 RESID 6 (A): HA 4.953 4.953 4.633 0.320 RESID 6 (A): C 176.816 176.816 176.247 0.569 RESID 6 (A): CA 52.605 52.605 52.260 0.345 RESID 6 (A): CB 19.373 19.373 19.004 0.369 RESID 6 (A): H 8.671 8.671 8.432 0.239 RESID 7 (A): N 120.077 120.077 126.418 -6.341 RESID 7 (A): HA 4.662 4.662 4.464 0.198 RESID 7 (A): C 176.697 176.697 176.054 0.643 RESID 7 (A): CA 51.668 51.668 49.737 1.931 RESID 7 (A): CB 24.048 24.048 21.576 2.472 RESID 7 (A): H 8.391 8.391 7.939 0.452 RESID 8 (I): N 125.517 125.517 120.153 5.364 RESID 8 (I): HA 4.987 4.987 4.999 -0.012 RESID 8 (I): C 175.327 175.327 175.095 0.232 RESID 8 (I): CA 59.844 59.844 61.427 -1.583 RESID 8 (I): CB 39.589 39.589 40.669 -1.080 RESID 8 (I): H 9.383 9.383 8.118 1.265 RESID 9 (F): N 128.853 128.853 126.125 2.728 RESID 9 (F): HA 4.317 4.317 4.600 -0.283 RESID 9 (F): C 173.920 173.920 174.535 -0.615 RESID 9 (F): CA 56.118 56.118 56.397 -0.279 RESID 9 (F): CB 39.825 39.825 41.750 -1.925 RESID 9 (F): H 8.467 8.467 9.206 -0.739 RESID 10 (E): N 126.396 126.396 126.794 -0.398 RESID 10 (E): HA 3.202 3.202 3.583 -0.381 RESID 10 (E): C 175.226 175.226 175.397 -0.171 RESID 10 (E): CA 56.680 56.680 57.026 -0.346 RESID 10 (E): CB 26.695 26.695 28.264 -1.569 RESID 10 (E): H 8.769 8.769 8.927 -0.158 RESID 11 (K): N 105.585 105.585 112.006 -6.421 RESID 11 (K): HA 3.402 3.402 3.945 -0.543 RESID 11 (K): C 175.596 175.596 175.140 0.456 RESID 11 (K): CA 58.448 58.448 57.681 0.767 RESID 11 (K): CB 30.134 30.134 31.221 -1.087 RESID 11 (K): H 7.931 7.931 8.281 -0.350 RESID 12 (V): N 123.819 123.819 120.973 2.846 RESID 12 (V): HA 4.417 4.417 4.391 0.026 RESID 12 (V): C 175.188 175.188 174.593 0.595 RESID 12 (V): CA 61.685 61.685 60.215 1.470 RESID 12 (V): CB 34.179 34.179 34.550 -0.370 RESID 12 (V): H 7.954 7.954 7.357 0.597 RESID 13 (S): N 121.981 121.981 123.127 -1.146 RESID 13 (S): HA 4.624 4.624 4.809 -0.185 RESID 13 (S): C 175.408 175.408 174.225 1.183 RESID 13 (S): CA 59.766 59.766 58.358 1.408 RESID 13 (S): CB 63.591 63.591 63.675 -0.084 RESID 13 (S): H 8.895 8.895 8.809 0.086 RESID 14 (G): N 113.215 113.215 113.294 -0.079 RESID 14 (G): C 172.790 172.790 172.372 0.418 RESID 14 (G): CA 46.537 46.537 43.906 2.631 RESID 14 (G): H 8.287 8.287 9.450 -1.163 RESID 15 (I): N 123.244 123.244 119.497 3.747 RESID 15 (I): HA 4.820 4.820 4.355 0.465 RESID 15 (I): C 175.417 175.417 174.210 1.207 RESID 15 (I): CA 59.303 59.303 59.390 -0.087 RESID 15 (I): CB 41.796 41.796 39.924 1.872 RESID 15 (I): H 8.330 8.330 7.454 0.876 RESID 16 (I): N 127.640 127.640 128.745 -1.105 RESID 16 (I): HA 4.967 4.967 4.427 0.540 RESID 16 (I): C 173.248 173.248 173.865 -0.617 RESID 16 (I): CA 59.812 59.812 60.157 -0.346 RESID 16 (I): CB 41.723 41.723 39.390 2.333 RESID 16 (I): H 9.438 9.438 9.243 0.195 RESID 17 (A): N 127.760 127.760 130.924 -3.164 RESID 17 (A): HA 5.105 5.105 4.966 0.139 RESID 17 (A): C 177.510 177.510 175.585 1.925 RESID 17 (A): CA 51.445 51.445 50.300 1.145 RESID 17 (A): CB 22.161 22.161 22.696 -0.535 RESID 17 (A): H 8.968 8.968 8.811 0.157 RESID 18 (I): N 122.269 122.269 123.588 -1.319 RESID 18 (I): HA 4.591 4.591 4.469 0.122 RESID 18 (I): C 174.334 174.334 175.723 -1.389 RESID 18 (I): CA 60.656 60.656 60.439 0.217 RESID 18 (I): CB 39.064 39.064 37.936 1.128 RESID 18 (I): H 8.665 8.665 8.125 0.540 RESID 19 (N): N 127.568 127.568 127.900 -0.332 RESID 19 (N): HA 5.080 5.080 4.707 0.373 RESID 19 (N): C 174.784 174.784 175.571 -0.787 RESID 19 (N): CA 51.638 51.638 53.249 -1.611 RESID 19 (N): CB 39.591 39.591 39.062 0.529 RESID 19 (N): H 9.378 9.378 8.615 0.763 RESID 20 (E): N 121.587 121.587 124.594 -3.007 RESID 20 (E): HA 4.703 4.703 4.273 0.430 RESID 20 (E): C 176.152 176.152 176.165 -0.013 RESID 20 (E): CA 55.891 55.891 57.134 -1.243 RESID 20 (E): CB 30.867 30.867 29.411 1.456 RESID 20 (E): H 9.046 9.046 8.613 0.433 RESID 21 (D): N 121.077 121.077 118.574 2.503 RESID 21 (D): HA 4.619 4.619 4.661 -0.042 RESID 21 (D): C 175.688 175.688 177.180 -1.492 RESID 21 (D): CA 55.512 55.512 54.870 0.642 RESID 21 (D): CB 40.476 40.476 41.591 -1.115 RESID 21 (D): H 8.724 8.724 8.068 0.656 RESID 22 (V): N 113.035 113.035 114.790 -1.755 RESID 22 (V): HA 4.318 4.318 4.319 -0.001 RESID 22 (V): C 173.445 173.445 176.180 -2.735 RESID 22 (V): CA 59.049 59.049 61.722 -2.673 RESID 22 (V): CB 34.022 34.022 32.672 1.350 RESID 22 (V): H 6.844 6.844 7.274 -0.430 RESID 23 (S): N 114.945 114.945 114.609 0.336 RESID 23 (S): HA 4.735 4.735 4.727 0.008 RESID 23 (S): CA 53.765 53.765 59.990 -6.225 RESID 23 (S): CB 64.743 64.743 62.656 2.087 RESID 23 (S): H 8.046 8.046 8.558 -0.512 RESID 24 (P): HA 4.768 4.768 4.782 -0.014 RESID 24 (P): C 174.807 174.807 175.335 -0.528 RESID 24 (P): CA 62.760 62.760 62.866 -0.106 RESID 24 (P): CB 34.741 34.741 31.854 2.888 RESID 25 (A): N 120.415 120.415 118.248 2.167 RESID 25 (A): HA 4.515 4.515 4.199 0.316 RESID 25 (A): C 175.790 175.790 176.450 -0.660 RESID 25 (A): CA 52.533 52.533 52.667 -0.134 RESID 25 (A): CB 20.582 20.582 18.541 2.041 RESID 25 (A): H 7.979 7.979 8.018 -0.039 RESID 26 (E): N 115.395 115.395 122.154 -6.759 RESID 26 (E): HA 5.039 5.039 5.051 -0.012 RESID 26 (E): C 174.619 174.619 174.850 -0.231 RESID 26 (E): CA 54.029 54.029 53.784 0.245 RESID 26 (E): CB 34.616 34.616 32.922 1.694 RESID 26 (E): H 7.851 7.851 8.341 -0.490 RESID 27 (L): N 124.661 124.661 122.160 2.501 RESID 27 (L): HA 5.026 5.026 4.884 0.142 RESID 27 (L): C 174.740 174.740 174.961 -0.221 RESID 27 (L): CA 53.781 53.781 54.198 -0.417 RESID 27 (L): CB 45.609 45.609 45.073 0.536 RESID 27 (L): H 8.898 8.898 9.282 -0.384 RESID 28 (T): N 121.731 121.731 123.922 -2.191 RESID 28 (T): HA 5.207 5.207 5.101 0.106 RESID 28 (T): C 172.661 172.661 173.423 -0.762 RESID 28 (T): CA 61.178 61.178 61.910 -0.732 RESID 28 (T): CB 71.422 71.422 69.747 1.675 RESID 28 (T): H 9.283 9.283 9.177 0.106 RESID 29 (W): N 128.950 128.950 131.411 -2.461 RESID 29 (W): HA 5.431 5.431 5.132 0.299 RESID 29 (W): C 173.939 173.939 174.558 -0.619 RESID 29 (W): CA 55.782 55.782 56.138 -0.356 RESID 29 (W): CB 32.177 32.177 31.185 0.992 RESID 29 (W): H 9.399 9.399 9.432 -0.033 RESID 30 (R): N 126.402 126.402 130.408 -4.006 RESID 30 (R): HA 4.829 4.829 4.430 0.399 RESID 30 (R): C 174.751 174.751 175.524 -0.773 RESID 30 (R): CA 53.389 53.389 53.473 -0.084 RESID 30 (R): CB 33.818 33.818 32.559 1.260 RESID 30 (R): H 7.613 7.613 9.144 -1.531 RESID 31 (S): N 118.353 118.353 123.385 -5.032 RESID 31 (S): HA 4.138 4.138 3.671 0.467 RESID 31 (S): C 176.426 176.426 175.400 1.026 RESID 31 (S): CA 58.013 58.013 58.402 -0.389 RESID 31 (S): CB 64.081 64.081 63.223 0.858 RESID 31 (S): H 8.086 8.086 8.011 0.075 RESID 32 (T): N 119.213 119.213 113.485 5.728 RESID 32 (T): HA 3.856 3.856 4.040 -0.184 RESID 32 (T): C 175.664 175.664 175.481 0.183 RESID 32 (T): CA 66.142 66.142 64.801 1.341 RESID 32 (T): CB 68.446 68.446 68.714 -0.268 RESID 32 (T): H 8.556 8.556 8.326 0.230 RESID 33 (D): N 117.260 117.260 120.504 -3.244 RESID 33 (D): HA 4.627 4.627 4.565 0.062 RESID 33 (D): C 177.098 177.098 177.122 -0.024 RESID 33 (D): CA 54.367 54.367 54.712 -0.345 RESID 33 (D): H 8.236 8.236 8.491 -0.255 RESID 34 (G): N 109.136 109.136 108.093 1.043 RESID 34 (G): C 173.778 173.778 174.617 -0.839 RESID 34 (G): CA 45.399 45.399 45.146 0.253 RESID 34 (G): H 7.935 7.935 7.613 0.322 RESID 35 (D): N 117.913 117.913 118.536 -0.623 RESID 35 (D): HA 4.530 4.530 4.560 -0.030 RESID 35 (D): C 175.403 175.403 175.805 -0.402 RESID 35 (D): CA 54.811 54.811 54.674 0.137 RESID 35 (D): CB 41.042 41.042 41.273 -0.231 RESID 35 (D): H 8.271 8.271 8.176 0.095 RESID 36 (K): N 120.335 120.335 118.992 1.343 RESID 36 (K): HA 4.907 4.907 4.772 0.135 RESID 36 (K): C 174.651 174.651 174.317 0.334 RESID 36 (K): CA 55.407 55.407 55.417 -0.010 RESID 36 (K): CB 35.834 35.834 35.543 0.291 RESID 36 (K): H 7.769 7.769 7.964 -0.195 RESID 37 (V): N 121.484 121.484 121.854 -0.370 RESID 37 (V): HA 5.315 5.315 5.096 0.219 RESID 37 (V): C 175.069 175.069 175.170 -0.101 RESID 37 (V): CA 60.098 60.098 60.641 -0.543 RESID 37 (V): CB 36.058 36.058 35.591 0.467 RESID 37 (V): H 8.582 8.582 8.546 0.036 RESID 38 (H): N 125.660 125.660 124.213 1.447 RESID 38 (H): HA 5.084 5.084 5.110 -0.026 RESID 38 (H): C 173.268 173.268 173.457 -0.189 RESID 38 (H): CA 56.068 56.068 55.359 0.709 RESID 38 (H): CB 34.088 34.088 34.253 -0.165 RESID 38 (H): H 9.621 9.621 9.063 0.558 RESID 39 (T): N 124.752 124.752 120.153 4.599 RESID 39 (T): HA 5.139 5.139 4.882 0.257 RESID 39 (T): C 173.208 173.208 173.137 0.071 RESID 39 (T): CA 61.518 61.518 61.441 0.077 RESID 39 (T): CB 70.665 70.665 70.769 -0.104 RESID 39 (T): H 8.527 8.527 7.960 0.567 RESID 40 (V): N 126.002 126.002 125.218 0.784 RESID 40 (V): HA 3.924 3.924 4.247 -0.323 RESID 40 (V): C 174.731 174.731 173.733 0.998 RESID 40 (V): CA 60.350 60.350 61.032 -0.682 RESID 40 (V): CB 34.365 34.365 36.261 -1.896 RESID 40 (V): H 9.388 9.388 9.010 0.378 RESID 41 (V): N 129.872 129.872 127.973 1.899 RESID 41 (V): HA 3.984 3.984 4.270 -0.286 RESID 41 (V): C 179.410 179.410 176.446 2.964 RESID 41 (V): CA 63.616 63.616 61.855 1.760 RESID 41 (V): CB 30.988 30.988 31.866 -0.878 RESID 41 (V): H 9.054 9.054 8.685 0.369 RESID 42 (L): N 130.076 130.076 128.476 1.600 RESID 42 (L): HA 3.954 3.954 4.227 -0.273 RESID 42 (L): C 176.121 176.121 178.399 -2.278 RESID 42 (L): CA 58.622 58.622 56.566 2.056 RESID 42 (L): CB 40.823 40.823 40.658 0.165 RESID 42 (L): H 9.193 9.193 8.167 1.026 RESID 43 (S): N 109.703 109.703 111.894 -2.191 RESID 43 (S): HA 3.944 3.944 3.087 0.857 RESID 43 (S): C 175.455 175.455 175.453 0.002 RESID 43 (S): CA 59.442 59.442 60.500 -1.058 RESID 43 (S): CB 61.299 61.299 62.932 -1.633 RESID 43 (S): H 6.961 6.961 8.384 -1.423 RESID 44 (T): N 110.409 110.409 112.744 -2.335 RESID 44 (T): HA 4.519 4.519 4.140 0.379 RESID 44 (T): C 173.493 173.493 175.468 -1.975 RESID 44 (T): CA 62.076 62.076 63.461 -1.385 RESID 44 (T): CB 69.788 69.788 69.504 0.284 RESID 44 (T): H 7.657 7.657 7.524 0.133 RESID 45 (I): N 120.972 120.972 124.781 -3.809 RESID 45 (I): HA 4.325 4.325 4.023 0.302 RESID 45 (I): C 173.882 173.882 175.585 -1.703 RESID 45 (I): CA 58.040 58.040 61.897 -3.857 RESID 45 (I): CB 36.500 36.500 35.367 1.133 RESID 45 (I): H 7.089 7.089 7.473 -0.384 RESID 46 (D): N 126.759 126.759 127.651 -0.892 RESID 46 (D): HA 4.662 4.662 4.476 0.186 RESID 46 (D): C 175.424 175.424 175.618 -0.194 RESID 46 (D): CA 55.017 55.017 56.052 -1.035 RESID 46 (D): CB 44.583 44.583 42.161 2.422 RESID 46 (D): H 9.372 9.372 8.516 0.856 RESID 47 (K): N 111.663 111.663 115.835 -4.172 RESID 47 (K): HA 4.753 4.753 4.600 0.153 RESID 47 (K): C 172.574 172.574 173.971 -1.397 RESID 47 (K): CA 54.615 54.615 54.984 -0.369 RESID 47 (K): CB 36.196 36.196 35.787 0.409 RESID 47 (K): H 7.522 7.522 7.533 -0.011 RESID 48 (L): N 123.295 123.295 121.523 1.772 RESID 48 (L): HA 5.143 5.143 4.718 0.425 RESID 48 (L): C 174.770 174.770 175.552 -0.782 RESID 48 (L): CA 52.936 52.936 54.014 -1.078 RESID 48 (L): CB 45.580 45.580 45.296 0.284 RESID 48 (L): H 8.938 8.938 8.444 0.494 RESID 49 (Q): N 120.979 120.979 120.297 0.682 RESID 49 (Q): HA 5.512 5.512 4.637 0.875 RESID 49 (Q): C 174.626 174.626 173.893 0.733 RESID 49 (Q): CA 53.631 53.631 54.762 -1.131 RESID 49 (Q): CB 34.089 34.089 33.106 0.983 RESID 49 (Q): H 9.246 9.246 8.614 0.632 RESID 50 (A): N 122.440 122.440 125.595 -3.155 RESID 50 (A): HA 5.808 5.808 4.429 1.379 RESID 50 (A): C 177.277 177.277 176.177 1.100 RESID 50 (A): CA 50.621 50.621 51.640 -1.019 RESID 50 (A): CB 24.523 24.523 21.757 2.766 RESID 50 (A): H 9.365 9.365 8.272 1.093 RESID 51 (T): N 114.289 114.289 117.025 -2.736 RESID 51 (T): HA 4.615 4.615 4.625 -0.010 RESID 51 (T): CA 59.197 59.197 59.786 -0.589 RESID 51 (T): CB 67.937 67.937 68.462 -0.525 RESID 51 (T): H 8.368 8.368 8.104 0.264 RESID 52 (P): HA 4.531 4.531 4.262 0.269 RESID 52 (P): C 178.380 178.380 178.414 -0.034 RESID 52 (P): CA 62.375 62.375 63.018 -0.643 RESID 52 (P): CB 32.640 32.640 31.996 0.644 RESID 53 (A): N 126.235 126.235 122.688 3.547 RESID 53 (A): HA 4.030 4.030 3.975 0.055 RESID 53 (A): C 177.700 177.700 178.647 -0.947 RESID 53 (A): CA 54.795 54.795 54.292 0.503 RESID 53 (A): CB 18.019 18.019 18.399 -0.380 RESID 53 (A): H 9.122 9.122 8.650 0.472 RESID 54 (S): N 107.216 107.216 111.875 -4.659 RESID 54 (S): HA 4.238 4.238 4.302 -0.064 RESID 54 (S): C 174.957 174.957 174.393 0.564 RESID 54 (S): CA 58.260 58.260 59.841 -1.581 RESID 54 (S): CB 63.120 63.120 63.363 -0.243 RESID 54 (S): H 7.620 7.620 7.976 -0.356 RESID 55 (S): N 117.523 117.523 116.745 0.778 RESID 55 (S): HA 4.469 4.469 4.474 -0.005 RESID 55 (S): C 174.952 174.952 174.597 0.355 RESID 55 (S): CA 57.500 57.500 58.264 -0.764 RESID 55 (S): CB 63.801 63.801 63.844 -0.043 RESID 55 (S): H 7.676 7.676 7.840 -0.164 RESID 56 (E): N 124.557 124.557 127.153 -2.596 RESID 56 (E): HA 4.179 4.179 4.092 0.087 RESID 56 (E): C 177.924 177.924 176.853 1.071 RESID 56 (E): CA 57.661 57.661 58.658 -0.997 RESID 56 (E): CB 29.829 29.829 29.927 -0.098 RESID 56 (E): H 8.844 8.844 8.813 0.031 RESID 57 (K): N 119.220 119.220 119.374 -0.154 RESID 57 (K): HA 4.296 4.296 4.520 -0.224 RESID 57 (K): C 175.667 175.667 175.451 0.216 RESID 57 (K): CA 55.855 55.855 55.273 0.582 RESID 57 (K): CB 33.855 33.855 33.093 0.762 RESID 57 (K): H 8.259 8.259 7.697 0.562 RESID 58 (M): N 123.270 123.270 125.488 -2.218 RESID 58 (M): HA 4.288 4.288 4.675 -0.387 RESID 58 (M): C 174.107 174.107 175.626 -1.519 RESID 58 (M): CA 55.067 55.067 55.181 -0.114 RESID 58 (M): CB 35.381 35.381 32.283 3.098 RESID 58 (M): H 8.811 8.811 8.980 -0.169 RESID 59 (M): N 120.490 120.490 122.188 -1.698 RESID 59 (M): HA 5.873 5.873 5.142 0.731 RESID 59 (M): C 174.459 174.459 174.209 0.250 RESID 59 (M): CA 54.903 54.903 55.215 -0.312 RESID 59 (M): CB 39.231 39.231 37.347 1.884 RESID 59 (M): H 8.395 8.395 9.222 -0.827 RESID 60 (L): N 118.105 118.105 121.930 -3.825 RESID 60 (L): HA 5.664 5.664 4.859 0.805 RESID 60 (L): C 175.664 175.664 175.333 0.331 RESID 60 (L): CA 53.128 53.128 53.395 -0.267 RESID 60 (L): CB 47.435 47.435 44.703 2.732 RESID 60 (L): H 9.103 9.103 9.252 -0.149 RESID 61 (R): N 120.757 120.757 117.976 2.781 RESID 61 (R): HA 5.458 5.458 5.496 -0.038 RESID 61 (R): C 173.515 173.515 174.307 -0.792 RESID 61 (R): CA 54.724 54.724 55.072 -0.348 RESID 61 (R): CB 35.132 35.132 34.609 0.523 RESID 61 (R): H 9.287 9.287 7.941 1.346 RESID 62 (L): N 127.139 127.139 122.536 4.603 RESID 62 (L): HA 5.029 5.029 4.869 0.160 RESID 62 (L): C 175.440 175.440 175.632 -0.192 RESID 62 (L): CA 54.400 54.400 54.340 0.060 RESID 62 (L): CB 43.103 43.103 45.924 -2.821 RESID 62 (L): H 9.307 9.307 8.238 1.069 RESID 63 (I): N 123.292 123.292 124.315 -1.023 RESID 63 (I): HA 4.588 4.588 4.862 -0.274 RESID 63 (I): C 176.319 176.319 177.024 -0.705 RESID 63 (I): CA 59.387 59.387 58.321 1.067 RESID 63 (I): CB 38.121 38.121 37.632 0.489 RESID 63 (I): H 8.891 8.891 8.334 0.557 RESID 64 (G): N 115.565 115.565 114.461 1.104 RESID 64 (G): C 172.551 172.551 173.028 -0.477 RESID 64 (G): CA 45.429 45.429 43.432 1.997 RESID 64 (G): H 9.356 9.356 8.206 1.150 RESID 65 (K): N 119.442 119.442 119.335 0.107 RESID 65 (K): HA 4.295 4.295 4.349 -0.054 RESID 65 (K): C 176.205 176.205 176.321 -0.116 RESID 65 (K): CA 56.588 56.588 56.416 0.173 RESID 65 (K): CB 34.353 34.353 32.737 1.616 RESID 65 (K): H 8.361 8.361 8.317 0.044 RESID 66 (V): N 122.131 122.131 126.260 -4.129 RESID 66 (V): HA 4.086 4.086 4.260 -0.174 RESID 66 (V): C 175.265 175.265 174.960 0.305 RESID 66 (V): CA 62.063 62.063 60.752 1.312 RESID 66 (V): CB 33.264 33.264 33.481 -0.217 RESID 66 (V): H 8.637 8.637 8.314 0.323 RESID 67 (D): N 125.510 125.510 118.104 7.406 RESID 67 (D): HA 4.727 4.727 4.662 0.065 RESID 67 (D): C 176.708 176.708 174.622 2.086 RESID 67 (D): CA 53.140 53.140 55.020 -1.880 RESID 67 (D): CB 40.930 40.930 41.868 -0.938 RESID 67 (D): H 8.460 8.460 8.250 0.210 RESID 68 (E): N 124.449 124.449 125.016 -0.567 RESID 68 (E): HA 4.088 4.088 4.530 -0.442 RESID 68 (E): C 177.451 177.451 176.099 1.352 RESID 68 (E): CA 57.855 57.855 56.251 1.605 RESID 68 (E): CB 29.677 29.677 29.664 0.013 RESID 68 (E): H 8.752 8.752 8.501 0.251 RESID 69 (S): N 115.515 115.515 113.714 1.801 RESID 69 (S): HA 4.329 4.329 4.642 -0.313 RESID 69 (S): C 175.277 175.277 173.864 1.413 RESID 69 (S): CA 60.139 60.139 58.783 1.356 RESID 69 (S): CB 63.223 63.223 62.699 0.524 RESID 69 (S): H 8.497 8.497 8.109 0.388 RESID 70 (K): N 121.733 121.733 120.554 1.179 RESID 70 (K): HA 4.410 4.410 4.460 -0.050 RESID 70 (K): C 177.124 177.124 175.829 1.295 RESID 70 (K): CA 55.324 55.324 56.062 -0.738 RESID 70 (K): H 7.689 7.689 8.005 -0.316 RESID 71 (K): N 121.012 121.012 118.432 2.580 RESID 71 (K): HA 4.407 4.407 3.944 0.463 RESID 71 (K): C 176.175 176.175 175.566 0.609 RESID 71 (K): CA 56.612 56.612 57.570 -0.958 RESID 71 (K): H 7.750 7.750 8.357 -0.607 RESID 72 (R): N 122.064 122.064 120.650 1.414 RESID 72 (R): HA 4.601 4.601 4.720 -0.119 RESID 72 (R): C 175.228 175.228 174.077 1.151 RESID 72 (R): CA 54.929 54.929 54.564 0.365 RESID 72 (R): CB 32.325 32.325 32.020 0.305 RESID 72 (R): H 8.420 8.420 8.459 -0.039 RESID 73 (K): N 121.217 121.217 118.433 2.784 RESID 73 (K): HA 4.933 4.933 4.865 0.068 RESID 73 (K): C 177.010 177.010 176.472 0.538 RESID 73 (K): CA 55.205 55.205 55.403 -0.198 RESID 73 (K): CB 34.680 34.680 33.362 1.318 RESID 73 (K): H 8.401 8.401 8.301 0.100 RESID 74 (D): N 122.025 122.025 120.099 1.926 RESID 74 (D): HA 4.710 4.710 4.734 -0.024 RESID 74 (D): C 177.475 177.475 176.227 1.248 RESID 74 (D): CA 52.756 52.756 53.074 -0.318 RESID 74 (D): CB 41.022 41.022 41.386 -0.364 RESID 74 (D): H 8.582 8.582 8.515 0.067 RESID 75 (N): N 116.228 116.228 115.926 0.302 RESID 75 (N): HA 4.536 4.536 4.426 0.110 RESID 75 (N): C 175.999 175.999 175.075 0.924 RESID 75 (N): CA 54.853 54.853 54.608 0.245 RESID 75 (N): CB 38.132 38.132 38.253 -0.121 RESID 75 (N): H 8.433 8.433 8.574 -0.141 RESID 76 (E): N 118.958 118.958 116.010 2.948 RESID 76 (E): HA 4.381 4.381 4.534 -0.153 RESID 76 (E): C 176.556 176.556 176.543 0.013 RESID 76 (E): CA 56.163 56.163 57.393 -1.230 RESID 76 (E): H 8.162 8.162 8.265 -0.103 RESID 77 (G): N 108.062 108.062 108.529 -0.467 RESID 77 (G): C 174.247 174.247 173.048 1.199 RESID 77 (G): CA 45.210 45.210 44.813 0.397 RESID 77 (G): H 8.106 8.106 8.085 0.021 RESID 78 (N): N 119.929 119.929 117.724 2.205 RESID 78 (N): HA 4.746 4.746 4.900 -0.154 RESID 78 (N): C 175.035 175.035 173.692 1.343 RESID 78 (N): CA 52.795 52.795 51.994 0.801 RESID 78 (N): CB 38.945 38.945 41.431 -2.486 RESID 78 (N): H 8.569 8.569 8.160 0.409 RESID 79 (E): N 121.658 121.658 120.316 1.342 RESID 79 (E): HA 4.481 4.481 4.675 -0.194 RESID 79 (E): C 176.302 176.302 175.058 1.244 RESID 79 (E): CA 56.662 56.662 55.444 1.218 RESID 79 (E): CB 30.643 30.643 30.540 0.103 RESID 79 (E): H 8.691 8.691 8.411 0.280 RESID 80 (V): N 123.997 123.997 120.527 3.470 RESID 80 (V): HA 4.255 4.255 4.671 -0.416 RESID 80 (V): C 175.544 175.544 174.109 1.435 RESID 80 (V): CA 61.293 61.293 59.767 1.526 RESID 80 (V): CB 33.543 33.543 34.027 -0.484 RESID 80 (V): H 8.581 8.581 8.270 0.311 RESID 81 (V): N 126.545 126.545 118.920 7.625 RESID 81 (V): HA 4.426 4.426 4.548 -0.122 RESID 81 (V): CA 59.551 59.551 59.010 0.541 RESID 81 (V): CB 32.894 32.894 32.577 0.317 RESID 81 (V): H 8.407 8.407 8.286 0.121 RESID 82 (P): HA 4.432 4.432 4.386 0.046 RESID 82 (P): C 176.036 176.036 175.622 0.414 RESID 82 (P): CA 62.565 62.565 63.096 -0.531 RESID 83 (K): N 121.727 121.727 124.933 -3.206 RESID 83 (K): HA 4.551 4.551 4.524 0.027 RESID 83 (K): CA 53.779 53.779 54.165 -0.386 RESID 83 (K): H 8.316 8.316 8.198 0.118 RESID 84 (P): HA 4.293 4.293 4.472 -0.179 RESID 84 (P): C 176.883 176.883 176.286 0.597 RESID 84 (P): CA 62.476 62.476 62.004 0.472 RESID 84 (P): CB 32.441 32.441 32.484 -0.043 RESID 85 (Q): N 121.423 121.423 118.082 3.341 RESID 85 (Q): HA 4.145 4.145 4.325 -0.180 RESID 85 (Q): C 175.026 175.026 174.895 0.131 RESID 85 (Q): CA 56.041 56.041 56.288 -0.247 RESID 85 (Q): CB 29.809 29.809 29.890 -0.081 RESID 85 (Q): H 8.471 8.471 8.423 0.048 RESID 86 (R): N 120.972 120.972 120.091 0.881 RESID 86 (R): HA 5.187 5.187 4.809 0.378 RESID 86 (R): C 175.091 175.091 175.030 0.061 RESID 86 (R): CA 54.392 54.392 55.340 -0.948 RESID 86 (R): CB 33.428 33.428 32.276 1.152 RESID 86 (R): H 8.265 8.265 8.495 -0.230 RESID 87 (H): N 120.390 120.390 124.552 -4.162 RESID 87 (H): HA 4.745 4.745 4.713 0.032 RESID 87 (H): C 173.730 173.730 173.534 0.196 RESID 87 (H): CA 54.207 54.207 54.347 -0.140 RESID 87 (H): CB 33.597 33.597 30.106 3.491 RESID 87 (H): H 8.590 8.590 8.094 0.496 RESID 88 (M): N 126.611 126.611 125.567 1.044 RESID 88 (M): HA 5.320 5.320 4.511 0.809 RESID 88 (M): C 173.520 173.520 174.036 -0.516 RESID 88 (M): CA 54.782 54.782 55.035 -0.252 RESID 88 (M): CB 35.451 35.451 33.097 2.354 RESID 88 (M): H 8.716 8.716 8.591 0.125 RESID 89 (F): N 122.328 122.328 127.385 -5.057 RESID 89 (F): HA 5.210 5.210 5.459 -0.249 RESID 89 (F): C 174.448 174.448 175.341 -0.893 RESID 89 (F): CA 56.452 56.452 55.669 0.783 RESID 89 (F): CB 44.088 44.088 41.822 2.265 RESID 89 (F): H 8.989 8.989 9.202 -0.213 RESID 90 (S): N 116.094 116.094 119.937 -3.843 RESID 90 (S): HA 5.681 5.681 4.897 0.784 RESID 90 (S): C 173.094 173.094 173.850 -0.756 RESID 90 (S): CA 56.645 56.645 58.156 -1.511 RESID 90 (S): CB 64.824 64.824 63.549 1.275 RESID 90 (S): H 8.680 8.680 8.628 0.052 RESID 91 (F): N 120.812 120.812 124.304 -3.492 RESID 91 (F): HA 4.894 4.894 4.700 0.194 RESID 91 (F): C 174.500 174.500 175.808 -1.308 RESID 91 (F): CA 57.402 57.402 57.567 -0.165 RESID 91 (F): CB 43.327 43.327 40.904 2.423 RESID 91 (F): H 9.050 9.050 8.946 0.104 RESID 92 (N): N 115.876 115.876 117.382 -1.506 RESID 92 (N): HA 5.102 5.102 4.842 0.260 RESID 92 (N): C 174.901 174.901 173.613 1.288 RESID 92 (N): CA 52.207 52.207 52.876 -0.669 RESID 92 (N): CB 39.864 39.864 40.193 -0.329 RESID 92 (N): H 9.135 9.135 9.068 0.067 RESID 93 (N): N 118.335 118.335 117.070 1.265 RESID 93 (N): HA 4.901 4.901 5.066 -0.165 RESID 93 (N): C 174.579 174.579 175.112 -0.533 RESID 93 (N): CA 53.028 53.028 52.392 0.636 RESID 93 (N): CB 41.802 41.802 41.602 0.200 RESID 93 (N): H 7.271 7.271 7.967 -0.696 RESID 94 (R): N 129.027 129.027 122.419 6.608 RESID 94 (R): HA 3.865 3.865 4.383 -0.518 RESID 94 (R): C 176.782 176.782 177.167 -0.385 RESID 94 (R): CA 59.051 59.051 58.699 0.352 RESID 94 (R): H 9.334 9.334 8.817 0.517 RESID 95 (T): N 115.756 115.756 115.535 0.221 RESID 95 (T): HA 4.028 4.028 4.183 -0.155 RESID 95 (T): C 176.742 176.742 176.277 0.465 RESID 95 (T): CA 66.325 66.325 65.889 0.436 RESID 95 (T): CB 68.281 68.281 68.130 0.151 RESID 95 (T): H 8.000 8.000 8.158 -0.158 RESID 96 (V): N 121.852 121.852 123.321 -1.469 RESID 96 (V): HA 3.796 3.796 3.840 -0.044 RESID 96 (V): C 177.587 177.587 177.626 -0.039 RESID 96 (V): CA 65.958 65.958 66.311 -0.353 RESID 96 (V): CB 32.027 32.027 31.419 0.608 RESID 96 (V): H 7.609 7.609 8.255 -0.646 RESID 97 (M): N 117.469 117.469 117.123 0.346 RESID 97 (M): HA 2.337 2.337 4.465 -2.128 RESID 97 (M): C 177.257 177.257 178.194 -0.937 RESID 97 (M): H 7.337 7.337 7.871 -0.534 RESID 98 (D): N 118.162 118.162 121.042 -2.880 RESID 98 (D): HA 4.316 4.316 4.339 -0.023 RESID 98 (D): C 178.771 178.771 178.683 0.088 RESID 98 (D): CA 57.554 57.554 58.475 -0.921 RESID 98 (D): CB 39.779 39.779 40.729 -0.950 RESID 98 (D): H 8.729 8.729 7.985 0.744 RESID 99 (N): N 120.303 120.303 117.868 2.435 RESID 99 (N): HA 4.469 4.469 4.601 -0.132 RESID 99 (N): C 178.220 178.220 177.411 0.809 RESID 99 (N): CA 56.094 56.094 55.742 0.353 RESID 99 (N): CB 38.372 38.372 38.293 0.079 RESID 99 (N): H 8.104 8.104 8.026 0.078 RESID 100 (I): N 121.160 121.160 122.016 -0.856 RESID 100 (I): HA 3.646 3.646 3.743 -0.097 RESID 100 (I): C 177.361 177.361 177.847 -0.486 RESID 100 (I): CA 62.746 62.746 65.065 -2.319 RESID 100 (I): CB 35.702 35.702 37.268 -1.566 RESID 100 (I): H 8.020 8.020 8.727 -0.707 RESID 101 (K): N 120.747 120.747 119.609 1.138 RESID 101 (K): HA 3.684 3.684 3.993 -0.309 RESID 101 (K): C 177.127 177.127 179.240 -2.113 RESID 101 (K): CA 60.160 60.160 59.787 0.373 RESID 101 (K): CB 32.997 32.997 32.256 0.741 RESID 101 (K): H 8.907 8.907 8.135 0.772 RESID 102 (M): N 116.126 116.126 116.189 -0.063 RESID 102 (M): HA 4.245 4.245 4.329 -0.084 RESID 102 (M): C 178.941 178.941 177.897 1.044 RESID 102 (M): CA 58.367 58.367 58.023 0.344 RESID 102 (M): CB 32.055 32.055 32.995 -0.940 RESID 102 (M): H 8.002 8.002 7.530 0.472 RESID 103 (T): N 117.988 117.988 116.062 1.926 RESID 103 (T): HA 3.861 3.861 3.997 -0.136 RESID 103 (T): C 176.493 176.493 176.576 -0.083 RESID 103 (T): CA 66.168 66.168 66.205 -0.037 RESID 103 (T): CB 67.923 67.923 68.978 -1.055 RESID 103 (T): H 7.694 7.694 7.901 -0.207 RESID 104 (L): N 119.248 119.248 122.447 -3.199 RESID 104 (L): HA 3.880 3.880 3.898 -0.018 RESID 104 (L): C 178.072 178.072 178.262 -0.190 RESID 104 (L): CA 58.046 58.046 58.756 -0.710 RESID 104 (L): CB 42.894 42.894 41.329 1.565 RESID 104 (L): H 8.530 8.530 8.716 -0.186 RESID 105 (Q): N 119.071 119.071 117.159 1.912 RESID 105 (Q): HA 3.968 3.968 3.870 0.098 RESID 105 (Q): C 178.675 178.675 178.215 0.460 RESID 105 (Q): CA 59.073 59.073 58.973 0.100 RESID 105 (Q): CB 27.968 27.968 28.338 -0.370 RESID 105 (Q): H 8.623 8.623 7.780 0.843 RESID 106 (Q): N 117.946 117.946 117.579 0.367 RESID 106 (Q): HA 4.039 4.039 4.043 -0.004 RESID 106 (Q): C 178.677 178.677 178.410 0.267 RESID 106 (Q): CA 58.715 58.715 58.167 0.548 RESID 106 (Q): CB 28.464 28.464 28.255 0.209 RESID 106 (Q): H 7.581 7.581 7.792 -0.211 RESID 107 (I): N 120.013 120.013 118.859 1.154 RESID 107 (I): HA 3.465 3.465 3.708 -0.243 RESID 107 (I): C 177.586 177.586 177.369 0.217 RESID 107 (I): CA 65.482 65.482 63.789 1.693 RESID 107 (I): CB 39.139 39.139 38.009 1.130 RESID 107 (I): H 7.801 7.801 7.875 -0.074 RESID 108 (I): N 117.686 117.686 121.374 -3.688 RESID 108 (I): HA 3.784 3.784 3.568 0.216 RESID 108 (I): C 179.171 179.171 178.540 0.631 RESID 108 (I): CA 65.603 65.603 63.554 2.049 RESID 108 (I): CB 38.241 38.241 36.638 1.603 RESID 108 (I): H 8.734 8.734 7.819 0.915 RESID 109 (S): N 114.198 114.198 114.514 -0.316 RESID 109 (S): HA 4.214 4.214 4.058 0.156 RESID 109 (S): C 176.381 176.381 175.909 0.472 RESID 109 (S): CA 61.564 61.564 61.964 -0.400 RESID 109 (S): CB 62.831 62.831 62.806 0.025 RESID 109 (S): H 7.881 7.881 8.218 -0.337 RESID 110 (R): N 121.010 121.010 120.719 0.291 RESID 110 (R): HA 4.137 4.137 3.902 0.235 RESID 110 (R): C 178.636 178.636 178.952 -0.316 RESID 110 (R): CA 58.376 58.376 59.075 -0.699 RESID 110 (R): CB 29.850 29.850 29.857 -0.007 RESID 110 (R): H 7.550 7.550 7.108 0.442 RESID 111 (Y): N 117.243 117.243 116.931 0.312 RESID 111 (Y): HA 4.795 4.795 4.469 0.326 RESID 111 (Y): C 176.218 176.218 177.754 -1.536 RESID 111 (Y): CA 57.574 57.574 58.261 -0.687 RESID 111 (Y): CB 37.492 37.492 37.010 0.482 RESID 111 (Y): H 7.496 7.496 7.591 -0.095 RESID 112 (K): N 121.040 121.040 121.356 -0.316 RESID 112 (K): HA 4.334 4.334 3.972 0.362 RESID 112 (K): C 177.437 177.437 178.242 -0.805 RESID 112 (K): CA 57.630 57.630 59.586 -1.956 RESID 112 (K): CB 32.590 32.590 32.229 0.361 RESID 112 (K): H 7.755 7.755 7.387 0.368 RESID 113 (D): N 120.593 120.593 117.586 3.007 RESID 113 (D): HA 4.637 4.637 4.457 0.180 RESID 113 (D): C 176.587 176.587 177.663 -1.076 RESID 113 (D): CB 41.093 41.093 40.979 0.114 RESID 113 (D): H 8.246 8.246 7.890 0.356 RESID 114 (A): N 123.721 123.721 121.712 2.009 RESID 114 (A): HA 4.349 4.349 4.185 0.164 RESID 114 (A): C 178.004 178.004 178.557 -0.553 RESID 114 (A): CA 52.886 52.886 53.318 -0.432 RESID 114 (A): CB 19.265 19.265 19.306 -0.041 RESID 114 (A): H 8.038 8.038 7.493 0.545 N HA C CA CB H RESID 3 (H): ----- -0.010 0.180 0.941 2.683 ----- RESID 4 (S): 1.737 0.511 1.326 -1.136 0.191 0.512 RESID 5 (G): 0.731 ----- -1.020 1.008 ----- -0.433 RESID 6 (A): 1.673 0.320 0.569 0.345 0.369 0.239 RESID 7 (A): -6.341 0.198 0.643 1.931 2.472 0.452 RESID 8 (I): 5.364 -0.012 0.232 -1.583 -1.080 1.265 RESID 9 (F): 2.728 -0.283 -0.615 -0.279 -1.925 -0.739 RESID 10 (E): -0.398 -0.381 -0.171 -0.346 -1.569 -0.158 RESID 11 (K): -6.421 -0.543 0.456 0.767 -1.087 -0.350 RESID 12 (V): 2.846 0.026 0.595 1.470 -0.370 0.597 RESID 13 (S): -1.146 -0.185 1.183 1.408 -0.084 0.086 RESID 14 (G): -0.079 ----- 0.418 2.631 ----- -1.163 RESID 15 (I): 3.747 0.465 1.207 -0.087 1.872 0.876 RESID 16 (I): -1.105 0.540 -0.617 -0.346 2.333 0.195 RESID 17 (A): -3.164 0.139 1.925 1.145 -0.535 0.157 RESID 18 (I): -1.319 0.122 -1.389 0.217 1.128 0.540 RESID 19 (N): -0.332 0.373 -0.787 -1.611 0.529 0.763 RESID 20 (E): -3.007 0.430 -0.013 -1.243 1.456 0.433 RESID 21 (D): 2.503 -0.042 -1.492 0.642 -1.115 0.656 RESID 22 (V): -1.755 -0.001 -2.735 -2.673 1.350 -0.430 RESID 23 (S): 0.336 0.008 ----- -6.225 2.087 -0.512 RESID 24 (P): ----- -0.014 -0.528 -0.106 2.888 ----- RESID 25 (A): 2.167 0.316 -0.660 -0.134 2.041 -0.039 RESID 26 (E): -6.759 -0.012 -0.231 0.245 1.694 -0.490 RESID 27 (L): 2.501 0.142 -0.221 -0.417 0.536 -0.384 RESID 28 (T): -2.191 0.106 -0.762 -0.732 1.675 0.106 RESID 29 (W): -2.461 0.299 -0.619 -0.356 0.992 -0.033 RESID 30 (R): -4.006 0.399 -0.773 -0.084 1.260 -1.531 RESID 31 (S): -5.032 0.467 1.026 -0.389 0.858 0.075 RESID 32 (T): 5.728 -0.184 0.183 1.341 -0.268 0.230 RESID 33 (D): -3.244 0.062 -0.024 -0.345 ----- -0.255 RESID 34 (G): 1.043 ----- -0.839 0.253 ----- 0.322 RESID 35 (D): -0.623 -0.030 -0.402 0.137 -0.231 0.095 RESID 36 (K): 1.343 0.135 0.334 -0.010 0.291 -0.195 RESID 37 (V): -0.370 0.219 -0.101 -0.543 0.467 0.036 RESID 38 (H): 1.447 -0.026 -0.189 0.709 -0.165 0.558 RESID 39 (T): 4.599 0.257 0.071 0.077 -0.104 0.567 RESID 40 (V): 0.784 -0.323 0.998 -0.682 -1.896 0.378 RESID 41 (V): 1.899 -0.286 2.964 1.760 -0.878 0.369 RESID 42 (L): 1.600 -0.273 -2.278 2.056 0.165 1.026 RESID 43 (S): -2.191 0.857 0.002 -1.058 -1.633 -1.423 RESID 44 (T): -2.335 0.379 -1.975 -1.385 0.284 0.133 RESID 45 (I): -3.809 0.302 -1.703 -3.857 1.133 -0.384 RESID 46 (D): -0.892 0.186 -0.194 -1.035 2.422 0.856 RESID 47 (K): -4.172 0.153 -1.397 -0.369 0.409 -0.011 RESID 48 (L): 1.772 0.425 -0.782 -1.078 0.284 0.494 RESID 49 (Q): 0.682 0.875 0.733 -1.131 0.983 0.632 RESID 50 (A): -3.155 1.379 1.100 -1.019 2.766 1.093 RESID 51 (T): -2.736 -0.010 ----- -0.589 -0.525 0.264 RESID 52 (P): ----- 0.269 -0.034 -0.643 0.644 ----- RESID 53 (A): 3.547 0.055 -0.947 0.503 -0.380 0.472 RESID 54 (S): -4.659 -0.064 0.564 -1.581 -0.243 -0.356 RESID 55 (S): 0.778 -0.005 0.355 -0.764 -0.043 -0.164 RESID 56 (E): -2.596 0.087 1.071 -0.997 -0.098 0.031 RESID 57 (K): -0.154 -0.224 0.216 0.582 0.762 0.562 RESID 58 (M): -2.218 -0.387 -1.519 -0.114 3.098 -0.169 RESID 59 (M): -1.698 0.731 0.250 -0.312 1.884 -0.827 RESID 60 (L): -3.825 0.805 0.331 -0.267 2.732 -0.149 RESID 61 (R): 2.781 -0.038 -0.792 -0.348 0.523 1.346 RESID 62 (L): 4.603 0.160 -0.192 0.060 -2.821 1.069 RESID 63 (I): -1.023 -0.274 -0.705 1.067 0.489 0.557 RESID 64 (G): 1.104 ----- -0.477 1.997 ----- 1.150 RESID 65 (K): 0.107 -0.054 -0.116 0.173 1.616 0.044 RESID 66 (V): -4.129 -0.174 0.305 1.312 -0.217 0.323 RESID 67 (D): 7.406 0.065 2.086 -1.880 -0.938 0.210 RESID 68 (E): -0.567 -0.442 1.352 1.605 0.013 0.251 RESID 69 (S): 1.801 -0.313 1.413 1.356 0.524 0.388 RESID 70 (K): 1.179 -0.050 1.295 -0.738 ----- -0.316 RESID 71 (K): 2.580 0.463 0.609 -0.958 ----- -0.607 RESID 72 (R): 1.414 -0.119 1.151 0.365 0.305 -0.039 RESID 73 (K): 2.784 0.068 0.538 -0.198 1.318 0.100 RESID 74 (D): 1.926 -0.024 1.248 -0.318 -0.364 0.067 RESID 75 (N): 0.302 0.110 0.924 0.245 -0.121 -0.141 RESID 76 (E): 2.948 -0.153 0.013 -1.230 ----- -0.103 RESID 77 (G): -0.467 ----- 1.199 0.397 ----- 0.021 RESID 78 (N): 2.205 -0.154 1.343 0.801 -2.486 0.409 RESID 79 (E): 1.342 -0.194 1.244 1.218 0.103 0.280 RESID 80 (V): 3.470 -0.416 1.435 1.526 -0.484 0.311 RESID 81 (V): 7.625 -0.122 ----- 0.541 0.317 0.121 RESID 82 (P): ----- 0.046 0.414 -0.531 ----- ----- RESID 83 (K): -3.206 0.027 ----- -0.386 ----- 0.118 RESID 84 (P): ----- -0.179 0.597 0.472 -0.043 ----- RESID 85 (Q): 3.341 -0.180 0.131 -0.247 -0.081 0.048 RESID 86 (R): 0.881 0.378 0.061 -0.948 1.152 -0.230 RESID 87 (H): -4.162 0.032 0.196 -0.140 3.491 0.496 RESID 88 (M): 1.044 0.809 -0.516 -0.252 2.354 0.125 RESID 89 (F): -5.057 -0.249 -0.893 0.783 2.265 -0.213 RESID 90 (S): -3.843 0.784 -0.756 -1.511 1.275 0.052 RESID 91 (F): -3.492 0.194 -1.308 -0.165 2.423 0.104 RESID 92 (N): -1.506 0.260 1.288 -0.669 -0.329 0.067 RESID 93 (N): 1.265 -0.165 -0.533 0.636 0.200 -0.696 RESID 94 (R): 6.608 -0.518 -0.385 0.352 ----- 0.517 RESID 95 (T): 0.221 -0.155 0.465 0.436 0.151 -0.158 RESID 96 (V): -1.469 -0.044 -0.039 -0.353 0.608 -0.646 RESID 97 (M): 0.346 -2.128 -0.937 ----- ----- -0.534 RESID 98 (D): -2.880 -0.023 0.088 -0.921 -0.950 0.744 RESID 99 (N): 2.435 -0.132 0.809 0.353 0.079 0.078 RESID 100 (I): -0.856 -0.097 -0.486 -2.319 -1.566 -0.707 RESID 101 (K): 1.138 -0.309 -2.113 0.373 0.741 0.772 RESID 102 (M): -0.063 -0.084 1.044 0.344 -0.940 0.472 RESID 103 (T): 1.926 -0.136 -0.083 -0.037 -1.055 -0.207 RESID 104 (L): -3.199 -0.018 -0.190 -0.710 1.565 -0.186 RESID 105 (Q): 1.912 0.098 0.460 0.100 -0.370 0.843 RESID 106 (Q): 0.367 -0.004 0.267 0.548 0.209 -0.211 RESID 107 (I): 1.154 -0.243 0.217 1.693 1.130 -0.074 RESID 108 (I): -3.688 0.216 0.631 2.049 1.603 0.915 RESID 109 (S): -0.316 0.156 0.472 -0.400 0.025 -0.337 RESID 110 (R): 0.291 0.235 -0.316 -0.699 -0.007 0.442 RESID 111 (Y): 0.312 0.326 -1.536 -0.687 0.482 -0.095 RESID 112 (K): -0.316 0.362 -0.805 -1.956 0.361 0.368 RESID 113 (D): 3.007 0.180 -1.076 ----- 0.114 0.356 RESID 114 (A): 2.009 0.164 -0.553 -0.432 -0.041 0.545 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 108 Average Difference: 0.002 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 118 Average Difference: -0.063 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 108 Average Difference: -0.022 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 111 Average Difference: 0.140 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 100 Average Difference: -0.452 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 108 Average Difference: -0.118 +/- 0.525 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 117.289 -3.872 RESID 2 (S): HA 4.355 4.355 4.596 -0.241 RESID 2 (S): CA 58.647 58.647 58.861 -0.214 RESID 2 (S): CB 63.504 63.504 63.248 0.256 RESID 2 (S): H 8.096 8.096 8.805 -0.709 RESID 3 (H): HA 4.677 4.677 4.196 0.481 RESID 3 (H): C 173.601 173.601 173.021 0.580 RESID 3 (H): CA 56.229 56.229 57.463 -1.234 RESID 3 (H): CB 31.323 31.323 27.838 3.485 RESID 4 (S): N 113.555 113.555 109.897 3.658 RESID 4 (S): HA 5.483 5.483 5.012 0.471 RESID 4 (S): C 173.624 173.624 172.892 0.732 RESID 4 (S): CA 56.904 56.904 58.028 -1.124 RESID 4 (S): CB 65.900 65.900 66.216 -0.316 RESID 4 (S): H 7.865 7.865 7.520 0.345 RESID 5 (G): N 107.050 107.050 106.493 0.557 RESID 5 (G): C 170.915 170.915 171.921 -1.006 RESID 5 (G): CA 45.417 45.417 44.777 0.640 RESID 5 (G): H 8.370 8.370 8.826 -0.456 RESID 6 (A): N 125.347 125.347 123.401 1.946 RESID 6 (A): HA 4.953 4.953 4.638 0.315 RESID 6 (A): C 176.816 176.816 176.145 0.671 RESID 6 (A): CA 52.605 52.605 52.233 0.372 RESID 6 (A): CB 19.373 19.373 19.006 0.367 RESID 6 (A): H 8.671 8.671 8.474 0.197 RESID 7 (A): N 120.077 120.077 126.460 -6.383 RESID 7 (A): HA 4.662 4.662 4.490 0.172 RESID 7 (A): C 176.697 176.697 175.923 0.774 RESID 7 (A): CA 51.668 51.668 49.581 2.087 RESID 7 (A): CB 24.048 24.048 21.552 2.496 RESID 7 (A): H 8.391 8.391 7.960 0.431 RESID 8 (I): N 125.517 125.517 117.831 7.686 RESID 8 (I): HA 4.987 4.987 5.183 -0.196 RESID 8 (I): C 175.327 175.327 174.864 0.463 RESID 8 (I): CA 59.844 59.844 60.125 -0.281 RESID 8 (I): CB 39.589 39.589 40.880 -1.291 RESID 8 (I): H 9.383 9.383 8.576 0.807 RESID 9 (F): N 128.853 128.853 124.990 3.863 RESID 9 (F): HA 4.317 4.317 4.746 -0.429 RESID 9 (F): C 173.920 173.920 174.462 -0.542 RESID 9 (F): CA 56.118 56.118 56.624 -0.506 RESID 9 (F): CB 39.825 39.825 42.784 -2.959 RESID 9 (F): H 8.467 8.467 9.294 -0.827 RESID 10 (E): N 126.396 126.396 125.368 1.028 RESID 10 (E): HA 3.202 3.202 3.566 -0.364 RESID 10 (E): C 175.226 175.226 175.711 -0.485 RESID 10 (E): CA 56.680 56.680 57.699 -1.019 RESID 10 (E): CB 26.695 26.695 27.967 -1.272 RESID 10 (E): H 8.769 8.769 8.725 0.044 RESID 11 (K): N 105.585 105.585 111.748 -6.163 RESID 11 (K): HA 3.402 3.402 3.947 -0.545 RESID 11 (K): C 175.596 175.596 175.250 0.346 RESID 11 (K): CA 58.448 58.448 57.510 0.938 RESID 11 (K): CB 30.134 30.134 31.526 -1.391 RESID 11 (K): H 7.931 7.931 8.247 -0.316 RESID 12 (V): N 123.819 123.819 121.708 2.111 RESID 12 (V): HA 4.417 4.417 4.437 -0.020 RESID 12 (V): C 175.188 175.188 174.502 0.686 RESID 12 (V): CA 61.685 61.685 60.360 1.325 RESID 12 (V): CB 34.179 34.179 34.270 -0.091 RESID 12 (V): H 7.954 7.954 8.058 -0.104 RESID 13 (S): N 121.981 121.981 123.529 -1.548 RESID 13 (S): HA 4.624 4.624 4.959 -0.335 RESID 13 (S): C 175.408 175.408 174.323 1.085 RESID 13 (S): CA 59.766 59.766 57.800 1.966 RESID 13 (S): CB 63.591 63.591 64.130 -0.539 RESID 13 (S): H 8.895 8.895 8.742 0.153 RESID 14 (G): N 113.215 113.215 111.555 1.660 RESID 14 (G): C 172.790 172.790 172.403 0.387 RESID 14 (G): CA 46.537 46.537 44.598 1.939 RESID 14 (G): H 8.287 8.287 9.489 -1.202 RESID 15 (I): N 123.244 123.244 119.682 3.562 RESID 15 (I): HA 4.820 4.820 4.377 0.443 RESID 15 (I): C 175.417 175.417 174.056 1.361 RESID 15 (I): CA 59.303 59.303 59.573 -0.270 RESID 15 (I): CB 41.796 41.796 40.246 1.550 RESID 15 (I): H 8.330 8.330 7.611 0.719 RESID 16 (I): N 127.640 127.640 128.569 -0.929 RESID 16 (I): HA 4.967 4.967 4.444 0.523 RESID 16 (I): C 173.248 173.248 173.850 -0.602 RESID 16 (I): CA 59.812 59.812 60.073 -0.261 RESID 16 (I): CB 41.723 41.723 39.379 2.344 RESID 16 (I): H 9.438 9.438 9.230 0.208 RESID 17 (A): N 127.760 127.760 130.884 -3.124 RESID 17 (A): HA 5.105 5.105 4.997 0.108 RESID 17 (A): C 177.510 177.510 175.690 1.820 RESID 17 (A): CA 51.445 51.445 50.315 1.130 RESID 17 (A): CB 22.161 22.161 22.675 -0.514 RESID 17 (A): H 8.968 8.968 8.853 0.115 RESID 18 (I): N 122.269 122.269 122.789 -0.520 RESID 18 (I): HA 4.591 4.591 4.434 0.157 RESID 18 (I): C 174.334 174.334 176.019 -1.685 RESID 18 (I): CA 60.656 60.656 61.035 -0.379 RESID 18 (I): CB 39.064 39.064 38.403 0.661 RESID 18 (I): H 8.665 8.665 8.342 0.323 RESID 19 (N): N 127.568 127.568 127.235 0.333 RESID 19 (N): HA 5.080 5.080 4.822 0.258 RESID 19 (N): C 174.784 174.784 174.966 -0.182 RESID 19 (N): CA 51.638 51.638 52.283 -0.645 RESID 19 (N): CB 39.591 39.591 38.686 0.905 RESID 19 (N): H 9.378 9.378 9.193 0.185 RESID 20 (E): N 121.587 121.587 123.372 -1.785 RESID 20 (E): HA 4.703 4.703 4.425 0.278 RESID 20 (E): C 176.152 176.152 175.550 0.602 RESID 20 (E): CA 55.891 55.891 57.078 -1.187 RESID 20 (E): CB 30.867 30.867 29.815 1.052 RESID 20 (E): H 9.046 9.046 8.097 0.949 RESID 21 (D): N 121.077 121.077 117.092 3.985 RESID 21 (D): HA 4.619 4.619 4.707 -0.088 RESID 21 (D): C 175.688 175.688 175.759 -0.071 RESID 21 (D): CA 55.512 55.512 54.562 0.951 RESID 21 (D): CB 40.476 40.476 41.409 -0.933 RESID 21 (D): H 8.724 8.724 8.154 0.570 RESID 22 (V): N 113.035 113.035 116.926 -3.891 RESID 22 (V): HA 4.318 4.318 4.440 -0.122 RESID 22 (V): C 173.445 173.445 176.195 -2.750 RESID 22 (V): CA 59.049 59.049 60.547 -1.498 RESID 22 (V): CB 34.022 34.022 33.526 0.496 RESID 22 (V): H 6.844 6.844 7.359 -0.515 RESID 23 (S): N 114.945 114.945 114.920 0.025 RESID 23 (S): HA 4.735 4.735 4.520 0.215 RESID 23 (S): CA 53.765 53.765 60.131 -6.366 RESID 23 (S): CB 64.743 64.743 62.023 2.720 RESID 23 (S): H 8.046 8.046 8.439 -0.393 RESID 24 (P): HA 4.768 4.768 4.615 0.153 RESID 24 (P): C 174.807 174.807 175.758 -0.951 RESID 24 (P): CA 62.760 62.760 62.032 0.728 RESID 24 (P): CB 34.741 34.741 31.942 2.800 RESID 25 (A): N 120.415 120.415 128.837 -8.422 RESID 25 (A): HA 4.515 4.515 4.420 0.095 RESID 25 (A): C 175.790 175.790 177.277 -1.487 RESID 25 (A): CA 52.533 52.533 52.647 -0.114 RESID 25 (A): CB 20.582 20.582 19.169 1.413 RESID 25 (A): H 7.979 7.979 8.548 -0.569 RESID 26 (E): N 115.395 115.395 123.793 -8.398 RESID 26 (E): HA 5.039 5.039 5.209 -0.170 RESID 26 (E): C 174.619 174.619 174.904 -0.285 RESID 26 (E): CA 54.029 54.029 53.478 0.551 RESID 26 (E): CB 34.616 34.616 33.075 1.540 RESID 26 (E): H 7.851 7.851 8.167 -0.316 RESID 27 (L): N 124.661 124.661 122.743 1.918 RESID 27 (L): HA 5.026 5.026 4.880 0.146 RESID 27 (L): C 174.740 174.740 175.333 -0.593 RESID 27 (L): CA 53.781 53.781 54.171 -0.390 RESID 27 (L): CB 45.609 45.609 44.460 1.149 RESID 27 (L): H 8.898 8.898 9.331 -0.433 RESID 28 (T): N 121.731 121.731 124.364 -2.633 RESID 28 (T): HA 5.207 5.207 4.713 0.494 RESID 28 (T): C 172.661 172.661 173.269 -0.608 RESID 28 (T): CA 61.178 61.178 62.190 -1.012 RESID 28 (T): CB 71.422 71.422 69.378 2.044 RESID 28 (T): H 9.283 9.283 9.234 0.049 RESID 29 (W): N 128.950 128.950 131.459 -2.509 RESID 29 (W): HA 5.431 5.431 5.078 0.353 RESID 29 (W): C 173.939 173.939 174.428 -0.489 RESID 29 (W): CA 55.782 55.782 55.881 -0.099 RESID 29 (W): CB 32.177 32.177 30.362 1.815 RESID 29 (W): H 9.399 9.399 9.472 -0.073 RESID 30 (R): N 126.402 126.402 130.137 -3.735 RESID 30 (R): HA 4.829 4.829 4.419 0.410 RESID 30 (R): C 174.751 174.751 175.880 -1.129 RESID 30 (R): CA 53.389 53.389 54.056 -0.667 RESID 30 (R): CB 33.818 33.818 32.074 1.744 RESID 30 (R): H 7.613 7.613 9.137 -1.524 RESID 31 (S): N 118.353 118.353 121.840 -3.487 RESID 31 (S): HA 4.138 4.138 3.755 0.383 RESID 31 (S): C 176.426 176.426 175.296 1.130 RESID 31 (S): CA 58.013 58.013 59.183 -1.170 RESID 31 (S): CB 64.081 64.081 63.261 0.820 RESID 31 (S): H 8.086 8.086 8.419 -0.333 RESID 32 (T): N 119.213 119.213 114.005 5.208 RESID 32 (T): HA 3.856 3.856 4.177 -0.321 RESID 32 (T): C 175.664 175.664 175.550 0.114 RESID 32 (T): CA 66.142 66.142 64.921 1.221 RESID 32 (T): CB 68.446 68.446 68.745 -0.298 RESID 32 (T): H 8.556 8.556 8.288 0.268 RESID 33 (D): N 117.260 117.260 119.805 -2.545 RESID 33 (D): HA 4.627 4.627 4.708 -0.081 RESID 33 (D): C 177.098 177.098 176.695 0.403 RESID 33 (D): CA 54.367 54.367 54.536 -0.169 RESID 33 (D): H 8.236 8.236 8.249 -0.013 RESID 34 (G): N 109.136 109.136 106.365 2.771 RESID 34 (G): C 173.778 173.778 174.657 -0.879 RESID 34 (G): CA 45.399 45.399 45.154 0.244 RESID 34 (G): H 7.935 7.935 7.774 0.161 RESID 35 (D): N 117.913 117.913 120.032 -2.119 RESID 35 (D): HA 4.530 4.530 4.720 -0.190 RESID 35 (D): C 175.403 175.403 175.464 -0.061 RESID 35 (D): CA 54.811 54.811 54.911 -0.100 RESID 35 (D): CB 41.042 41.042 41.633 -0.591 RESID 35 (D): H 8.271 8.271 8.139 0.132 RESID 36 (K): N 120.335 120.335 119.995 0.340 RESID 36 (K): HA 4.907 4.907 4.729 0.178 RESID 36 (K): C 174.651 174.651 174.124 0.527 RESID 36 (K): CA 55.407 55.407 55.426 -0.019 RESID 36 (K): CB 35.834 35.834 35.580 0.254 RESID 36 (K): H 7.769 7.769 7.977 -0.208 RESID 37 (V): N 121.484 121.484 122.148 -0.664 RESID 37 (V): HA 5.315 5.315 5.034 0.281 RESID 37 (V): C 175.069 175.069 174.960 0.109 RESID 37 (V): CA 60.098 60.098 60.385 -0.287 RESID 37 (V): CB 36.058 36.058 35.430 0.628 RESID 37 (V): H 8.582 8.582 8.549 0.033 RESID 38 (H): N 125.660 125.660 126.054 -0.394 RESID 38 (H): HA 5.084 5.084 4.803 0.281 RESID 38 (H): C 173.268 173.268 173.397 -0.129 RESID 38 (H): CA 56.068 56.068 55.867 0.201 RESID 38 (H): CB 34.088 34.088 32.282 1.806 RESID 38 (H): H 9.621 9.621 9.121 0.500 RESID 39 (T): N 124.752 124.752 122.861 1.891 RESID 39 (T): HA 5.139 5.139 5.296 -0.157 RESID 39 (T): C 173.208 173.208 173.256 -0.048 RESID 39 (T): CA 61.518 61.518 61.604 -0.086 RESID 39 (T): CB 70.665 70.665 70.584 0.081 RESID 39 (T): H 8.527 8.527 8.059 0.468 RESID 40 (V): N 126.002 126.002 124.133 1.869 RESID 40 (V): HA 3.924 3.924 4.338 -0.414 RESID 40 (V): C 174.731 174.731 173.984 0.747 RESID 40 (V): CA 60.350 60.350 60.406 -0.056 RESID 40 (V): CB 34.365 34.365 36.467 -2.102 RESID 40 (V): H 9.388 9.388 9.123 0.265 RESID 41 (V): N 129.872 129.872 127.857 2.015 RESID 41 (V): HA 3.984 3.984 4.237 -0.253 RESID 41 (V): C 179.410 179.410 176.718 2.692 RESID 41 (V): CA 63.616 63.616 61.854 1.762 RESID 41 (V): CB 30.988 30.988 31.796 -0.808 RESID 41 (V): H 9.054 9.054 8.817 0.237 RESID 42 (L): N 130.076 130.076 128.884 1.192 RESID 42 (L): HA 3.954 3.954 4.230 -0.276 RESID 42 (L): C 176.121 176.121 178.096 -1.975 RESID 42 (L): CA 58.622 58.622 56.748 1.874 RESID 42 (L): CB 40.823 40.823 40.629 0.194 RESID 42 (L): H 9.193 9.193 8.278 0.915 RESID 43 (S): N 109.703 109.703 111.800 -2.097 RESID 43 (S): HA 3.944 3.944 2.628 1.316 RESID 43 (S): C 175.455 175.455 174.995 0.460 RESID 43 (S): CA 59.442 59.442 60.362 -0.920 RESID 43 (S): CB 61.299 61.299 62.782 -1.483 RESID 43 (S): H 6.961 6.961 8.361 -1.400 RESID 44 (T): N 110.409 110.409 111.879 -1.470 RESID 44 (T): HA 4.519 4.519 4.270 0.249 RESID 44 (T): C 173.493 173.493 174.598 -1.105 RESID 44 (T): CA 62.076 62.076 62.048 0.028 RESID 44 (T): CB 69.788 69.788 69.860 -0.072 RESID 44 (T): H 7.657 7.657 7.653 0.004 RESID 45 (I): N 120.972 120.972 124.669 -3.697 RESID 45 (I): HA 4.325 4.325 4.026 0.299 RESID 45 (I): C 173.882 173.882 176.482 -2.600 RESID 45 (I): CA 58.040 58.040 61.853 -3.813 RESID 45 (I): CB 36.500 36.500 36.016 0.485 RESID 45 (I): H 7.089 7.089 7.709 -0.620 RESID 46 (D): N 126.759 126.759 128.763 -2.004 RESID 46 (D): HA 4.662 4.662 4.422 0.240 RESID 46 (D): C 175.424 175.424 175.722 -0.298 RESID 46 (D): CA 55.017 55.017 55.940 -0.923 RESID 46 (D): CB 44.583 44.583 42.126 2.457 RESID 46 (D): H 9.372 9.372 8.590 0.782 RESID 47 (K): N 111.663 111.663 114.603 -2.940 RESID 47 (K): HA 4.753 4.753 4.610 0.143 RESID 47 (K): C 172.574 172.574 174.008 -1.434 RESID 47 (K): CA 54.615 54.615 55.098 -0.483 RESID 47 (K): CB 36.196 36.196 36.058 0.138 RESID 47 (K): H 7.522 7.522 7.476 0.046 RESID 48 (L): N 123.295 123.295 121.921 1.374 RESID 48 (L): HA 5.143 5.143 4.950 0.193 RESID 48 (L): C 174.770 174.770 175.811 -1.041 RESID 48 (L): CA 52.936 52.936 53.704 -0.768 RESID 48 (L): CB 45.580 45.580 44.890 0.690 RESID 48 (L): H 8.938 8.938 8.408 0.530 RESID 49 (Q): N 120.979 120.979 122.512 -1.533 RESID 49 (Q): HA 5.512 5.512 4.691 0.821 RESID 49 (Q): C 174.626 174.626 173.900 0.726 RESID 49 (Q): CA 53.631 53.631 54.826 -1.195 RESID 49 (Q): CB 34.089 34.089 33.380 0.709 RESID 49 (Q): H 9.246 9.246 8.597 0.649 RESID 50 (A): N 122.440 122.440 123.984 -1.544 RESID 50 (A): HA 5.808 5.808 4.434 1.374 RESID 50 (A): C 177.277 177.277 176.391 0.886 RESID 50 (A): CA 50.621 50.621 51.475 -0.855 RESID 50 (A): CB 24.523 24.523 21.437 3.086 RESID 50 (A): H 9.365 9.365 8.103 1.262 RESID 51 (T): N 114.289 114.289 116.565 -2.276 RESID 51 (T): HA 4.615 4.615 4.546 0.069 RESID 51 (T): CA 59.197 59.197 59.684 -0.486 RESID 51 (T): CB 67.937 67.937 68.002 -0.065 RESID 51 (T): H 8.368 8.368 8.169 0.199 RESID 52 (P): HA 4.531 4.531 4.282 0.249 RESID 52 (P): C 178.380 178.380 178.232 0.148 RESID 52 (P): CA 62.375 62.375 62.765 -0.390 RESID 52 (P): CB 32.640 32.640 32.001 0.639 RESID 53 (A): N 126.235 126.235 122.920 3.315 RESID 53 (A): HA 4.030 4.030 4.088 -0.058 RESID 53 (A): C 177.700 177.700 179.138 -1.438 RESID 53 (A): CA 54.795 54.795 54.315 0.480 RESID 53 (A): CB 18.019 18.019 18.642 -0.623 RESID 53 (A): H 9.122 9.122 8.425 0.697 RESID 54 (S): N 107.216 107.216 111.301 -4.085 RESID 54 (S): HA 4.238 4.238 4.342 -0.104 RESID 54 (S): C 174.957 174.957 174.825 0.132 RESID 54 (S): CA 58.260 58.260 58.743 -0.483 RESID 54 (S): CB 63.120 63.120 63.322 -0.202 RESID 54 (S): H 7.620 7.620 7.979 -0.359 RESID 55 (S): N 117.523 117.523 117.036 0.487 RESID 55 (S): HA 4.469 4.469 4.481 -0.012 RESID 55 (S): C 174.952 174.952 174.140 0.812 RESID 55 (S): CA 57.500 57.500 58.632 -1.132 RESID 55 (S): CB 63.801 63.801 63.976 -0.175 RESID 55 (S): H 7.676 7.676 7.857 -0.181 RESID 56 (E): N 124.557 124.557 124.362 0.195 RESID 56 (E): HA 4.179 4.179 4.049 0.130 RESID 56 (E): C 177.924 177.924 175.993 1.931 RESID 56 (E): CA 57.661 57.661 58.217 -0.555 RESID 56 (E): CB 29.829 29.829 29.958 -0.129 RESID 56 (E): H 8.844 8.844 8.758 0.086 RESID 57 (K): N 119.220 119.220 118.718 0.502 RESID 57 (K): HA 4.296 4.296 4.465 -0.169 RESID 57 (K): C 175.667 175.667 175.606 0.061 RESID 57 (K): CA 55.855 55.855 54.655 1.200 RESID 57 (K): CB 33.855 33.855 32.969 0.886 RESID 57 (K): H 8.259 8.259 7.784 0.475 RESID 58 (M): N 123.270 123.270 123.434 -0.164 RESID 58 (M): HA 4.288 4.288 4.817 -0.529 RESID 58 (M): C 174.107 174.107 175.467 -1.360 RESID 58 (M): CA 55.067 55.067 54.711 0.356 RESID 58 (M): CB 35.381 35.381 33.279 2.102 RESID 58 (M): H 8.811 8.811 8.708 0.103 RESID 59 (M): N 120.490 120.490 122.291 -1.801 RESID 59 (M): HA 5.873 5.873 4.942 0.931 RESID 59 (M): C 174.459 174.459 173.942 0.517 RESID 59 (M): CA 54.903 54.903 55.632 -0.729 RESID 59 (M): CB 39.231 39.231 37.499 1.732 RESID 59 (M): H 8.395 8.395 8.830 -0.435 RESID 60 (L): N 118.105 118.105 122.544 -4.439 RESID 60 (L): HA 5.664 5.664 4.808 0.856 RESID 60 (L): C 175.664 175.664 175.216 0.448 RESID 60 (L): CA 53.128 53.128 53.571 -0.443 RESID 60 (L): CB 47.435 47.435 44.686 2.749 RESID 60 (L): H 9.103 9.103 9.244 -0.141 RESID 61 (R): N 120.757 120.757 121.009 -0.252 RESID 61 (R): HA 5.458 5.458 4.999 0.459 RESID 61 (R): C 173.515 173.515 174.269 -0.754 RESID 61 (R): CA 54.724 54.724 54.854 -0.130 RESID 61 (R): CB 35.132 35.132 33.459 1.673 RESID 61 (R): H 9.287 9.287 8.401 0.886 RESID 62 (L): N 127.139 127.139 123.961 3.178 RESID 62 (L): HA 5.029 5.029 4.818 0.211 RESID 62 (L): C 175.440 175.440 175.133 0.307 RESID 62 (L): CA 54.400 54.400 53.612 0.788 RESID 62 (L): CB 43.103 43.103 45.126 -2.023 RESID 62 (L): H 9.307 9.307 8.296 1.011 RESID 63 (I): N 123.292 123.292 125.707 -2.415 RESID 63 (I): HA 4.588 4.588 4.259 0.329 RESID 63 (I): C 176.319 176.319 175.783 0.536 RESID 63 (I): CA 59.387 59.387 59.197 0.190 RESID 63 (I): CB 38.121 38.121 38.313 -0.192 RESID 63 (I): H 8.891 8.891 8.968 -0.077 RESID 64 (G): N 115.565 115.565 114.577 0.988 RESID 64 (G): C 172.551 172.551 173.271 -0.720 RESID 64 (G): CA 45.429 45.429 43.583 1.846 RESID 64 (G): H 9.356 9.356 7.798 1.558 RESID 65 (K): N 119.442 119.442 120.785 -1.343 RESID 65 (K): HA 4.295 4.295 4.085 0.210 RESID 65 (K): C 176.205 176.205 175.846 0.359 RESID 65 (K): CA 56.588 56.588 57.239 -0.651 RESID 65 (K): CB 34.353 34.353 32.538 1.815 RESID 65 (K): H 8.361 8.361 8.193 0.168 RESID 66 (V): N 122.131 122.131 126.025 -3.894 RESID 66 (V): HA 4.086 4.086 4.225 -0.139 RESID 66 (V): C 175.265 175.265 174.764 0.501 RESID 66 (V): CA 62.063 62.063 60.110 1.953 RESID 66 (V): CB 33.264 33.264 33.650 -0.386 RESID 66 (V): H 8.637 8.637 8.524 0.113 RESID 67 (D): N 125.510 125.510 118.995 6.515 RESID 67 (D): HA 4.727 4.727 4.871 -0.144 RESID 67 (D): C 176.708 176.708 174.419 2.289 RESID 67 (D): CA 53.140 53.140 53.857 -0.717 RESID 67 (D): CB 40.930 40.930 43.596 -2.666 RESID 67 (D): H 8.460 8.460 8.144 0.316 RESID 68 (E): N 124.449 124.449 117.967 6.482 RESID 68 (E): HA 4.088 4.088 4.396 -0.308 RESID 68 (E): C 177.451 177.451 174.976 2.475 RESID 68 (E): CA 57.855 57.855 56.718 1.137 RESID 68 (E): CB 29.677 29.677 29.719 -0.042 RESID 68 (E): H 8.752 8.752 8.216 0.536 RESID 69 (S): N 115.515 115.515 117.022 -1.507 RESID 69 (S): HA 4.329 4.329 4.507 -0.178 RESID 69 (S): C 175.277 175.277 173.595 1.682 RESID 69 (S): CA 60.139 60.139 58.502 1.637 RESID 69 (S): CB 63.223 63.223 62.897 0.326 RESID 69 (S): H 8.497 8.497 7.904 0.593 RESID 70 (K): N 121.733 121.733 119.537 2.196 RESID 70 (K): HA 4.410 4.410 4.084 0.326 RESID 70 (K): C 177.124 177.124 175.528 1.596 RESID 70 (K): CA 55.324 55.324 57.155 -1.831 RESID 70 (K): H 7.689 7.689 8.206 -0.517 RESID 71 (K): N 121.012 121.012 120.825 0.187 RESID 71 (K): HA 4.407 4.407 4.535 -0.128 RESID 71 (K): C 176.175 176.175 176.458 -0.283 RESID 71 (K): CA 56.612 56.612 54.365 2.247 RESID 71 (K): H 7.750 7.750 8.413 -0.663 RESID 72 (R): N 122.064 122.064 120.618 1.446 RESID 72 (R): HA 4.601 4.601 4.092 0.509 RESID 72 (R): C 175.228 175.228 176.284 -1.056 RESID 72 (R): CA 54.929 54.929 57.618 -2.689 RESID 72 (R): CB 32.325 32.325 30.696 1.629 RESID 72 (R): H 8.420 8.420 8.438 -0.018 RESID 73 (K): N 121.217 121.217 119.182 2.035 RESID 73 (K): HA 4.933 4.933 4.475 0.458 RESID 73 (K): C 177.010 177.010 176.344 0.666 RESID 73 (K): CA 55.205 55.205 55.844 -0.639 RESID 73 (K): CB 34.680 34.680 33.310 1.370 RESID 73 (K): H 8.401 8.401 8.154 0.247 RESID 74 (D): N 122.025 122.025 118.964 3.061 RESID 74 (D): HA 4.710 4.710 4.734 -0.024 RESID 74 (D): C 177.475 177.475 175.927 1.548 RESID 74 (D): CA 52.756 52.756 54.202 -1.446 RESID 74 (D): CB 41.022 41.022 40.869 0.153 RESID 74 (D): H 8.582 8.582 8.329 0.253 RESID 75 (N): N 116.228 116.228 115.179 1.049 RESID 75 (N): HA 4.536 4.536 4.399 0.137 RESID 75 (N): C 175.999 175.999 174.533 1.466 RESID 75 (N): CA 54.853 54.853 54.817 0.036 RESID 75 (N): CB 38.132 38.132 37.132 1.000 RESID 75 (N): H 8.433 8.433 8.841 -0.409 RESID 76 (E): N 118.958 118.958 117.236 1.722 RESID 76 (E): HA 4.381 4.381 4.504 -0.123 RESID 76 (E): C 176.556 176.556 176.470 0.086 RESID 76 (E): CA 56.163 56.163 56.419 -0.256 RESID 76 (E): H 8.162 8.162 8.400 -0.238 RESID 77 (G): N 108.062 108.062 108.486 -0.424 RESID 77 (G): C 174.247 174.247 172.666 1.581 RESID 77 (G): CA 45.210 45.210 44.788 0.422 RESID 77 (G): H 8.106 8.106 7.938 0.168 RESID 78 (N): N 119.929 119.929 118.880 1.049 RESID 78 (N): HA 4.746 4.746 4.920 -0.174 RESID 78 (N): C 175.035 175.035 174.206 0.829 RESID 78 (N): CA 52.795 52.795 52.742 0.053 RESID 78 (N): CB 38.945 38.945 40.933 -1.988 RESID 78 (N): H 8.569 8.569 8.168 0.401 RESID 79 (E): N 121.658 121.658 124.514 -2.856 RESID 79 (E): HA 4.481 4.481 4.229 0.252 RESID 79 (E): C 176.302 176.302 176.112 0.190 RESID 79 (E): CA 56.662 56.662 56.691 -0.029 RESID 79 (E): CB 30.643 30.643 28.086 2.557 RESID 79 (E): H 8.691 8.691 8.710 -0.019 RESID 80 (V): N 123.997 123.997 118.528 5.469 RESID 80 (V): HA 4.255 4.255 4.264 -0.009 RESID 80 (V): C 175.544 175.544 174.280 1.264 RESID 80 (V): CA 61.293 61.293 60.610 0.683 RESID 80 (V): CB 33.543 33.543 33.542 0.001 RESID 80 (V): H 8.581 8.581 8.067 0.514 RESID 81 (V): N 126.545 126.545 116.866 9.679 RESID 81 (V): HA 4.426 4.426 4.439 -0.013 RESID 81 (V): CA 59.551 59.551 58.595 0.956 RESID 81 (V): CB 32.894 32.894 33.601 -0.707 RESID 81 (V): H 8.407 8.407 8.009 0.398 RESID 82 (P): HA 4.432 4.432 4.313 0.119 RESID 82 (P): C 176.036 176.036 176.043 -0.007 RESID 82 (P): CA 62.565 62.565 62.998 -0.433 RESID 83 (K): N 121.727 121.727 123.300 -1.573 RESID 83 (K): HA 4.551 4.551 4.091 0.460 RESID 83 (K): CA 53.779 53.779 56.305 -2.526 RESID 83 (K): H 8.316 8.316 8.329 -0.013 RESID 84 (P): HA 4.293 4.293 4.368 -0.075 RESID 84 (P): C 176.883 176.883 176.246 0.637 RESID 84 (P): CA 62.476 62.476 62.725 -0.249 RESID 84 (P): CB 32.441 32.441 32.444 -0.002 RESID 85 (Q): N 121.423 121.423 122.018 -0.595 RESID 85 (Q): HA 4.145 4.145 4.175 -0.030 RESID 85 (Q): C 175.026 175.026 175.423 -0.397 RESID 85 (Q): CA 56.041 56.041 56.270 -0.229 RESID 85 (Q): CB 29.809 29.809 28.367 1.442 RESID 85 (Q): H 8.471 8.471 8.544 -0.073 RESID 86 (R): N 120.972 120.972 122.922 -1.950 RESID 86 (R): HA 5.187 5.187 4.921 0.266 RESID 86 (R): C 175.091 175.091 175.153 -0.062 RESID 86 (R): CA 54.392 54.392 53.758 0.634 RESID 86 (R): CB 33.428 33.428 33.404 0.024 RESID 86 (R): H 8.265 8.265 8.140 0.125 RESID 87 (H): N 120.390 120.390 118.797 1.593 RESID 87 (H): HA 4.745 4.745 4.685 0.060 RESID 87 (H): C 173.730 173.730 173.451 0.279 RESID 87 (H): CA 54.207 54.207 54.416 -0.209 RESID 87 (H): CB 33.597 33.597 31.261 2.336 RESID 87 (H): H 8.590 8.590 8.408 0.182 RESID 88 (M): N 126.611 126.611 124.346 2.265 RESID 88 (M): HA 5.320 5.320 4.326 0.994 RESID 88 (M): C 173.520 173.520 173.816 -0.296 RESID 88 (M): CA 54.782 54.782 55.259 -0.477 RESID 88 (M): CB 35.451 35.451 32.795 2.656 RESID 88 (M): H 8.716 8.716 8.704 0.012 RESID 89 (F): N 122.328 122.328 126.159 -3.831 RESID 89 (F): HA 5.210 5.210 5.504 -0.294 RESID 89 (F): C 174.448 174.448 175.126 -0.678 RESID 89 (F): CA 56.452 56.452 55.325 1.127 RESID 89 (F): CB 44.088 44.088 41.346 2.742 RESID 89 (F): H 8.989 8.989 8.802 0.187 RESID 90 (S): N 116.094 116.094 117.856 -1.762 RESID 90 (S): HA 5.681 5.681 4.908 0.773 RESID 90 (S): C 173.094 173.094 173.474 -0.380 RESID 90 (S): CA 56.645 56.645 56.961 -0.316 RESID 90 (S): CB 64.824 64.824 64.447 0.377 RESID 90 (S): H 8.680 8.680 8.813 -0.133 RESID 91 (F): N 120.812 120.812 125.785 -4.973 RESID 91 (F): HA 4.894 4.894 4.753 0.141 RESID 91 (F): C 174.500 174.500 175.313 -0.813 RESID 91 (F): CA 57.402 57.402 57.902 -0.500 RESID 91 (F): CB 43.327 43.327 40.766 2.561 RESID 91 (F): H 9.050 9.050 8.476 0.574 RESID 92 (N): N 115.876 115.876 118.561 -2.685 RESID 92 (N): HA 5.102 5.102 4.858 0.244 RESID 92 (N): C 174.901 174.901 175.009 -0.108 RESID 92 (N): CA 52.207 52.207 53.785 -1.579 RESID 92 (N): CB 39.864 39.864 41.185 -1.321 RESID 92 (N): H 9.135 9.135 8.580 0.555 RESID 93 (N): N 118.335 118.335 118.513 -0.178 RESID 93 (N): HA 4.901 4.901 4.917 -0.016 RESID 93 (N): C 174.579 174.579 175.792 -1.213 RESID 93 (N): CA 53.028 53.028 52.419 0.609 RESID 93 (N): CB 41.802 41.802 40.349 1.453 RESID 93 (N): H 7.271 7.271 8.158 -0.887 RESID 94 (R): N 129.027 129.027 121.862 7.165 RESID 94 (R): HA 3.865 3.865 4.439 -0.574 RESID 94 (R): C 176.782 176.782 177.543 -0.761 RESID 94 (R): CA 59.051 59.051 58.532 0.519 RESID 94 (R): H 9.334 9.334 8.656 0.678 RESID 95 (T): N 115.756 115.756 115.105 0.651 RESID 95 (T): HA 4.028 4.028 4.306 -0.278 RESID 95 (T): C 176.742 176.742 176.040 0.702 RESID 95 (T): CA 66.325 66.325 65.494 0.831 RESID 95 (T): CB 68.281 68.281 68.758 -0.477 RESID 95 (T): H 8.000 8.000 8.092 -0.092 RESID 96 (V): N 121.852 121.852 119.362 2.490 RESID 96 (V): HA 3.796 3.796 3.860 -0.064 RESID 96 (V): C 177.587 177.587 177.108 0.479 RESID 96 (V): CA 65.958 65.958 65.480 0.478 RESID 96 (V): CB 32.027 32.027 31.290 0.738 RESID 96 (V): H 7.609 7.609 8.064 -0.455 RESID 97 (M): N 117.469 117.469 116.913 0.556 RESID 97 (M): HA 2.337 2.337 4.396 -2.059 RESID 97 (M): C 177.257 177.257 177.809 -0.552 RESID 97 (M): H 7.337 7.337 7.693 -0.356 RESID 98 (D): N 118.162 118.162 119.638 -1.476 RESID 98 (D): HA 4.316 4.316 4.362 -0.046 RESID 98 (D): C 178.771 178.771 178.130 0.641 RESID 98 (D): CA 57.554 57.554 57.628 -0.074 RESID 98 (D): CB 39.779 39.779 40.922 -1.143 RESID 98 (D): H 8.729 8.729 8.289 0.440 RESID 99 (N): N 120.303 120.303 116.721 3.582 RESID 99 (N): HA 4.469 4.469 4.597 -0.128 RESID 99 (N): C 178.220 178.220 177.382 0.838 RESID 99 (N): CA 56.094 56.094 55.092 1.002 RESID 99 (N): CB 38.372 38.372 38.424 -0.052 RESID 99 (N): H 8.104 8.104 7.572 0.532 RESID 100 (I): N 121.160 121.160 121.987 -0.827 RESID 100 (I): HA 3.646 3.646 3.775 -0.129 RESID 100 (I): C 177.361 177.361 177.714 -0.353 RESID 100 (I): CA 62.746 62.746 64.257 -1.511 RESID 100 (I): CB 35.702 35.702 37.028 -1.326 RESID 100 (I): H 8.020 8.020 8.576 -0.556 RESID 101 (K): N 120.747 120.747 120.099 0.648 RESID 101 (K): HA 3.684 3.684 3.961 -0.277 RESID 101 (K): C 177.127 177.127 179.196 -2.069 RESID 101 (K): CA 60.160 60.160 59.731 0.429 RESID 101 (K): CB 32.997 32.997 32.265 0.732 RESID 101 (K): H 8.907 8.907 8.265 0.642 RESID 102 (M): N 116.126 116.126 114.010 2.116 RESID 102 (M): HA 4.245 4.245 4.926 -0.681 RESID 102 (M): C 178.941 178.941 178.269 0.672 RESID 102 (M): CA 58.367 58.367 58.492 -0.125 RESID 102 (M): CB 32.055 32.055 32.652 -0.597 RESID 102 (M): H 8.002 8.002 7.494 0.508 RESID 103 (T): N 117.988 117.988 117.825 0.163 RESID 103 (T): HA 3.861 3.861 3.904 -0.043 RESID 103 (T): C 176.493 176.493 176.567 -0.074 RESID 103 (T): CA 66.168 66.168 66.792 -0.624 RESID 103 (T): CB 67.923 67.923 68.645 -0.722 RESID 103 (T): H 7.694 7.694 7.932 -0.238 RESID 104 (L): N 119.248 119.248 121.308 -2.060 RESID 104 (L): HA 3.880 3.880 4.038 -0.158 RESID 104 (L): C 178.072 178.072 178.233 -0.161 RESID 104 (L): CA 58.046 58.046 58.550 -0.504 RESID 104 (L): CB 42.894 42.894 41.656 1.238 RESID 104 (L): H 8.530 8.530 8.754 -0.224 RESID 105 (Q): N 119.071 119.071 116.994 2.077 RESID 105 (Q): HA 3.968 3.968 3.882 0.086 RESID 105 (Q): C 178.675 178.675 178.323 0.352 RESID 105 (Q): CA 59.073 59.073 58.683 0.390 RESID 105 (Q): CB 27.968 27.968 27.746 0.222 RESID 105 (Q): H 8.623 8.623 7.784 0.839 RESID 106 (Q): N 117.946 117.946 119.015 -1.069 RESID 106 (Q): HA 4.039 4.039 4.102 -0.063 RESID 106 (Q): C 178.677 178.677 178.438 0.239 RESID 106 (Q): CA 58.715 58.715 58.184 0.531 RESID 106 (Q): CB 28.464 28.464 28.295 0.169 RESID 106 (Q): H 7.581 7.581 7.685 -0.104 RESID 107 (I): N 120.013 120.013 119.478 0.535 RESID 107 (I): HA 3.465 3.465 3.710 -0.245 RESID 107 (I): C 177.586 177.586 177.469 0.117 RESID 107 (I): CA 65.482 65.482 64.302 1.180 RESID 107 (I): CB 39.139 39.139 38.267 0.872 RESID 107 (I): H 7.801 7.801 7.899 -0.098 RESID 108 (I): N 117.686 117.686 121.932 -4.246 RESID 108 (I): HA 3.784 3.784 3.764 0.020 RESID 108 (I): C 179.171 179.171 178.450 0.721 RESID 108 (I): CA 65.603 65.603 65.779 -0.176 RESID 108 (I): CB 38.241 38.241 37.739 0.502 RESID 108 (I): H 8.734 8.734 7.973 0.761 RESID 109 (S): N 114.198 114.198 114.471 -0.273 RESID 109 (S): HA 4.214 4.214 4.068 0.146 RESID 109 (S): C 176.381 176.381 176.151 0.230 RESID 109 (S): CA 61.564 61.564 61.403 0.161 RESID 109 (S): CB 62.831 62.831 62.896 -0.065 RESID 109 (S): H 7.881 7.881 8.434 -0.553 RESID 110 (R): N 121.010 121.010 121.207 -0.197 RESID 110 (R): HA 4.137 4.137 3.913 0.224 RESID 110 (R): C 178.636 178.636 178.237 0.399 RESID 110 (R): CA 58.376 58.376 59.075 -0.699 RESID 110 (R): CB 29.850 29.850 29.237 0.613 RESID 110 (R): H 7.550 7.550 7.493 0.057 RESID 111 (Y): N 117.243 117.243 118.027 -0.784 RESID 111 (Y): HA 4.795 4.795 4.424 0.371 RESID 111 (Y): C 176.218 176.218 178.086 -1.868 RESID 111 (Y): CA 57.574 57.574 59.623 -2.049 RESID 111 (Y): CB 37.492 37.492 37.399 0.093 RESID 111 (Y): H 7.496 7.496 7.419 0.077 RESID 112 (K): N 121.040 121.040 121.268 -0.228 RESID 112 (K): HA 4.334 4.334 3.993 0.341 RESID 112 (K): C 177.437 177.437 178.509 -1.072 RESID 112 (K): CA 57.630 57.630 59.593 -1.964 RESID 112 (K): CB 32.590 32.590 32.203 0.388 RESID 112 (K): H 7.755 7.755 7.481 0.274 RESID 113 (D): N 120.593 120.593 117.749 2.844 RESID 113 (D): HA 4.637 4.637 4.448 0.189 RESID 113 (D): C 176.587 176.587 177.744 -1.157 RESID 113 (D): CB 41.093 41.093 40.947 0.146 RESID 113 (D): H 8.246 8.246 7.892 0.354 RESID 114 (A): N 123.721 123.721 122.440 1.281 RESID 114 (A): HA 4.349 4.349 4.216 0.133 RESID 114 (A): C 178.004 178.004 178.536 -0.532 RESID 114 (A): CA 52.886 52.886 53.163 -0.277 RESID 114 (A): CB 19.265 19.265 19.440 -0.175 RESID 114 (A): H 8.038 8.038 7.468 0.570 N HA C CA CB H RESID 3 (H): ----- 0.481 0.580 -1.234 3.485 ----- RESID 4 (S): 3.658 0.471 0.732 -1.124 -0.316 0.345 RESID 5 (G): 0.557 ----- -1.006 0.640 ----- -0.456 RESID 6 (A): 1.946 0.315 0.671 0.372 0.367 0.197 RESID 7 (A): -6.383 0.172 0.774 2.087 2.496 0.431 RESID 8 (I): 7.686 -0.196 0.463 -0.281 -1.291 0.807 RESID 9 (F): 3.863 -0.429 -0.542 -0.506 -2.959 -0.827 RESID 10 (E): 1.028 -0.364 -0.485 -1.019 -1.272 0.044 RESID 11 (K): -6.163 -0.545 0.346 0.938 -1.391 -0.316 RESID 12 (V): 2.111 -0.020 0.686 1.325 -0.091 -0.104 RESID 13 (S): -1.548 -0.335 1.085 1.966 -0.539 0.153 RESID 14 (G): 1.660 ----- 0.387 1.939 ----- -1.202 RESID 15 (I): 3.562 0.443 1.361 -0.270 1.550 0.719 RESID 16 (I): -0.929 0.523 -0.602 -0.261 2.344 0.208 RESID 17 (A): -3.124 0.108 1.820 1.130 -0.514 0.115 RESID 18 (I): -0.520 0.157 -1.685 -0.379 0.661 0.323 RESID 19 (N): 0.333 0.258 -0.182 -0.645 0.905 0.185 RESID 20 (E): -1.785 0.278 0.602 -1.187 1.052 0.949 RESID 21 (D): 3.985 -0.088 -0.071 0.951 -0.933 0.570 RESID 22 (V): -3.891 -0.122 -2.750 -1.498 0.496 -0.515 RESID 23 (S): 0.025 0.215 ----- -6.366 2.720 -0.393 RESID 24 (P): ----- 0.153 -0.951 0.728 2.800 ----- RESID 25 (A): -8.422 0.095 -1.487 -0.114 1.413 -0.569 RESID 26 (E): -8.398 -0.170 -0.285 0.551 1.540 -0.316 RESID 27 (L): 1.918 0.146 -0.593 -0.390 1.149 -0.433 RESID 28 (T): -2.633 0.494 -0.608 -1.012 2.044 0.049 RESID 29 (W): -2.509 0.353 -0.489 -0.099 1.815 -0.073 RESID 30 (R): -3.735 0.410 -1.129 -0.667 1.744 -1.524 RESID 31 (S): -3.487 0.383 1.130 -1.170 0.820 -0.333 RESID 32 (T): 5.208 -0.321 0.114 1.221 -0.298 0.268 RESID 33 (D): -2.545 -0.081 0.403 -0.169 ----- -0.013 RESID 34 (G): 2.771 ----- -0.879 0.244 ----- 0.161 RESID 35 (D): -2.119 -0.190 -0.061 -0.100 -0.591 0.132 RESID 36 (K): 0.340 0.178 0.527 -0.019 0.254 -0.208 RESID 37 (V): -0.664 0.281 0.109 -0.287 0.628 0.033 RESID 38 (H): -0.394 0.281 -0.129 0.201 1.806 0.500 RESID 39 (T): 1.891 -0.157 -0.048 -0.086 0.081 0.468 RESID 40 (V): 1.869 -0.414 0.747 -0.056 -2.102 0.265 RESID 41 (V): 2.015 -0.253 2.692 1.762 -0.808 0.237 RESID 42 (L): 1.192 -0.276 -1.975 1.874 0.194 0.915 RESID 43 (S): -2.097 1.316 0.460 -0.920 -1.483 -1.400 RESID 44 (T): -1.470 0.249 -1.105 0.028 -0.072 0.004 RESID 45 (I): -3.697 0.299 -2.600 -3.813 0.485 -0.620 RESID 46 (D): -2.004 0.240 -0.298 -0.923 2.457 0.782 RESID 47 (K): -2.940 0.143 -1.434 -0.483 0.138 0.046 RESID 48 (L): 1.374 0.193 -1.041 -0.768 0.690 0.530 RESID 49 (Q): -1.533 0.821 0.726 -1.195 0.709 0.649 RESID 50 (A): -1.544 1.374 0.886 -0.855 3.086 1.262 RESID 51 (T): -2.276 0.069 ----- -0.486 -0.065 0.199 RESID 52 (P): ----- 0.249 0.148 -0.390 0.639 ----- RESID 53 (A): 3.315 -0.058 -1.438 0.480 -0.623 0.697 RESID 54 (S): -4.085 -0.104 0.132 -0.483 -0.202 -0.359 RESID 55 (S): 0.487 -0.012 0.812 -1.132 -0.175 -0.181 RESID 56 (E): 0.195 0.130 1.931 -0.555 -0.129 0.086 RESID 57 (K): 0.502 -0.169 0.061 1.200 0.886 0.475 RESID 58 (M): -0.164 -0.529 -1.360 0.356 2.102 0.103 RESID 59 (M): -1.801 0.931 0.517 -0.729 1.732 -0.435 RESID 60 (L): -4.439 0.856 0.448 -0.443 2.749 -0.141 RESID 61 (R): -0.252 0.459 -0.754 -0.130 1.673 0.886 RESID 62 (L): 3.178 0.211 0.307 0.788 -2.023 1.011 RESID 63 (I): -2.415 0.329 0.536 0.190 -0.192 -0.077 RESID 64 (G): 0.988 ----- -0.720 1.846 ----- 1.558 RESID 65 (K): -1.343 0.210 0.359 -0.651 1.815 0.168 RESID 66 (V): -3.894 -0.139 0.501 1.953 -0.386 0.113 RESID 67 (D): 6.515 -0.144 2.289 -0.717 -2.666 0.316 RESID 68 (E): 6.482 -0.308 2.475 1.137 -0.042 0.536 RESID 69 (S): -1.507 -0.178 1.682 1.637 0.326 0.593 RESID 70 (K): 2.196 0.326 1.596 -1.831 ----- -0.517 RESID 71 (K): 0.187 -0.128 -0.283 2.247 ----- -0.663 RESID 72 (R): 1.446 0.509 -1.056 -2.689 1.629 -0.018 RESID 73 (K): 2.035 0.458 0.666 -0.639 1.370 0.247 RESID 74 (D): 3.061 -0.024 1.548 -1.446 0.153 0.253 RESID 75 (N): 1.049 0.137 1.466 0.036 1.000 -0.409 RESID 76 (E): 1.722 -0.123 0.086 -0.256 ----- -0.238 RESID 77 (G): -0.424 ----- 1.581 0.422 ----- 0.168 RESID 78 (N): 1.049 -0.174 0.829 0.053 -1.988 0.401 RESID 79 (E): -2.856 0.252 0.190 -0.029 2.557 -0.019 RESID 80 (V): 5.469 -0.009 1.264 0.683 0.001 0.514 RESID 81 (V): 9.679 -0.013 ----- 0.956 -0.707 0.398 RESID 82 (P): ----- 0.119 -0.007 -0.433 ----- ----- RESID 83 (K): -1.573 0.460 ----- -2.526 ----- -0.013 RESID 84 (P): ----- -0.075 0.637 -0.249 -0.002 ----- RESID 85 (Q): -0.595 -0.030 -0.397 -0.229 1.442 -0.073 RESID 86 (R): -1.950 0.266 -0.062 0.634 0.024 0.125 RESID 87 (H): 1.593 0.060 0.279 -0.209 2.336 0.182 RESID 88 (M): 2.265 0.994 -0.296 -0.477 2.656 0.012 RESID 89 (F): -3.831 -0.294 -0.678 1.127 2.742 0.187 RESID 90 (S): -1.762 0.773 -0.380 -0.316 0.377 -0.133 RESID 91 (F): -4.973 0.141 -0.813 -0.500 2.561 0.574 RESID 92 (N): -2.685 0.244 -0.108 -1.579 -1.321 0.555 RESID 93 (N): -0.178 -0.016 -1.213 0.609 1.453 -0.887 RESID 94 (R): 7.165 -0.574 -0.761 0.519 ----- 0.678 RESID 95 (T): 0.651 -0.278 0.702 0.831 -0.477 -0.092 RESID 96 (V): 2.490 -0.064 0.479 0.478 0.738 -0.455 RESID 97 (M): 0.556 -2.059 -0.552 ----- ----- -0.356 RESID 98 (D): -1.476 -0.046 0.641 -0.074 -1.143 0.440 RESID 99 (N): 3.582 -0.128 0.838 1.002 -0.052 0.532 RESID 100 (I): -0.827 -0.129 -0.353 -1.511 -1.326 -0.556 RESID 101 (K): 0.648 -0.277 -2.069 0.429 0.732 0.642 RESID 102 (M): 2.116 -0.681 0.672 -0.125 -0.597 0.508 RESID 103 (T): 0.163 -0.043 -0.074 -0.624 -0.722 -0.238 RESID 104 (L): -2.060 -0.158 -0.161 -0.504 1.238 -0.224 RESID 105 (Q): 2.077 0.086 0.352 0.390 0.222 0.839 RESID 106 (Q): -1.069 -0.063 0.239 0.531 0.169 -0.104 RESID 107 (I): 0.535 -0.245 0.117 1.180 0.872 -0.098 RESID 108 (I): -4.246 0.020 0.721 -0.176 0.502 0.761 RESID 109 (S): -0.273 0.146 0.230 0.161 -0.065 -0.553 RESID 110 (R): -0.197 0.224 0.399 -0.699 0.613 0.057 RESID 111 (Y): -0.784 0.371 -1.868 -2.049 0.093 0.077 RESID 112 (K): -0.228 0.341 -1.072 -1.964 0.388 0.274 RESID 113 (D): 2.844 0.189 -1.157 ----- 0.146 0.354 RESID 114 (A): 1.281 0.133 -0.532 -0.277 -0.175 0.570 DATA CS_STAT_INFO N RMS: 3.122 ppm Count: 108 Average Difference: 0.056 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 118 Average Difference: -0.082 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 108 Average Difference: -0.041 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 111 Average Difference: 0.139 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 100 Average Difference: -0.484 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 108 Average Difference: -0.098 +/- 0.521 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 115.949 -2.532 RESID 2 (S): HA 4.355 4.355 4.626 -0.271 RESID 2 (S): CA 58.647 58.647 58.969 -0.323 RESID 2 (S): CB 63.504 63.504 64.806 -1.302 RESID 2 (S): H 8.096 8.096 8.749 -0.653 RESID 3 (H): HA 4.677 4.677 4.933 -0.256 RESID 3 (H): C 173.601 173.601 173.544 0.057 RESID 3 (H): CA 56.229 56.229 54.084 2.145 RESID 3 (H): CB 31.323 31.323 29.344 1.979 RESID 4 (S): N 113.555 113.555 114.815 -1.260 RESID 4 (S): HA 5.483 5.483 4.952 0.531 RESID 4 (S): C 173.624 173.624 172.614 1.010 RESID 4 (S): CA 56.904 56.904 58.197 -1.292 RESID 4 (S): CB 65.900 65.900 65.265 0.635 RESID 4 (S): H 7.865 7.865 7.829 0.036 RESID 5 (G): N 107.050 107.050 107.255 -0.205 RESID 5 (G): C 170.915 170.915 172.013 -1.098 RESID 5 (G): CA 45.417 45.417 44.390 1.027 RESID 5 (G): H 8.370 8.370 8.757 -0.387 RESID 6 (A): N 125.347 125.347 123.245 2.102 RESID 6 (A): HA 4.953 4.953 4.649 0.304 RESID 6 (A): C 176.816 176.816 176.084 0.732 RESID 6 (A): CA 52.605 52.605 52.298 0.307 RESID 6 (A): CB 19.373 19.373 19.111 0.262 RESID 6 (A): H 8.671 8.671 8.504 0.167 RESID 7 (A): N 120.077 120.077 126.014 -5.937 RESID 7 (A): HA 4.662 4.662 3.917 0.745 RESID 7 (A): C 176.697 176.697 175.724 0.973 RESID 7 (A): CA 51.668 51.668 49.556 2.112 RESID 7 (A): CB 24.048 24.048 21.392 2.656 RESID 7 (A): H 8.391 8.391 7.972 0.419 RESID 8 (I): N 125.517 125.517 120.494 5.023 RESID 8 (I): HA 4.987 4.987 4.915 0.072 RESID 8 (I): C 175.327 175.327 174.322 1.005 RESID 8 (I): CA 59.844 59.844 61.212 -1.368 RESID 8 (I): CB 39.589 39.589 40.783 -1.194 RESID 8 (I): H 9.383 9.383 7.861 1.522 RESID 9 (F): N 128.853 128.853 124.865 3.988 RESID 9 (F): HA 4.317 4.317 4.667 -0.350 RESID 9 (F): C 173.920 173.920 174.326 -0.406 RESID 9 (F): CA 56.118 56.118 56.290 -0.172 RESID 9 (F): CB 39.825 39.825 41.897 -2.072 RESID 9 (F): H 8.467 8.467 9.145 -0.678 RESID 10 (E): N 126.396 126.396 125.877 0.519 RESID 10 (E): HA 3.202 3.202 3.555 -0.353 RESID 10 (E): C 175.226 175.226 175.631 -0.405 RESID 10 (E): CA 56.680 56.680 57.199 -0.519 RESID 10 (E): CB 26.695 26.695 27.267 -0.573 RESID 10 (E): H 8.769 8.769 8.926 -0.157 RESID 11 (K): N 105.585 105.585 111.692 -6.107 RESID 11 (K): HA 3.402 3.402 3.944 -0.542 RESID 11 (K): C 175.596 175.596 175.163 0.433 RESID 11 (K): CA 58.448 58.448 57.693 0.755 RESID 11 (K): CB 30.134 30.134 31.520 -1.386 RESID 11 (K): H 7.931 7.931 8.250 -0.319 RESID 12 (V): N 123.819 123.819 121.322 2.497 RESID 12 (V): HA 4.417 4.417 4.410 0.007 RESID 12 (V): C 175.188 175.188 174.476 0.712 RESID 12 (V): CA 61.685 61.685 60.392 1.293 RESID 12 (V): CB 34.179 34.179 34.433 -0.254 RESID 12 (V): H 7.954 7.954 7.504 0.450 RESID 13 (S): N 121.981 121.981 122.580 -0.599 RESID 13 (S): HA 4.624 4.624 4.772 -0.148 RESID 13 (S): C 175.408 175.408 174.282 1.126 RESID 13 (S): CA 59.766 59.766 57.569 2.197 RESID 13 (S): CB 63.591 63.591 63.755 -0.164 RESID 13 (S): H 8.895 8.895 8.610 0.285 RESID 14 (G): N 113.215 113.215 111.384 1.831 RESID 14 (G): C 172.790 172.790 172.434 0.356 RESID 14 (G): CA 46.537 46.537 44.374 2.163 RESID 14 (G): H 8.287 8.287 9.194 -0.907 RESID 15 (I): N 123.244 123.244 119.641 3.603 RESID 15 (I): HA 4.820 4.820 4.375 0.445 RESID 15 (I): C 175.417 175.417 174.145 1.272 RESID 15 (I): CA 59.303 59.303 59.451 -0.148 RESID 15 (I): CB 41.796 41.796 40.077 1.719 RESID 15 (I): H 8.330 8.330 7.613 0.717 RESID 16 (I): N 127.640 127.640 128.731 -1.091 RESID 16 (I): HA 4.967 4.967 4.300 0.667 RESID 16 (I): C 173.248 173.248 173.760 -0.512 RESID 16 (I): CA 59.812 59.812 60.090 -0.279 RESID 16 (I): CB 41.723 41.723 39.306 2.417 RESID 16 (I): H 9.438 9.438 9.249 0.189 RESID 17 (A): N 127.760 127.760 130.968 -3.208 RESID 17 (A): HA 5.105 5.105 4.846 0.259 RESID 17 (A): C 177.510 177.510 175.609 1.901 RESID 17 (A): CA 51.445 51.445 50.302 1.143 RESID 17 (A): CB 22.161 22.161 22.497 -0.337 RESID 17 (A): H 8.968 8.968 8.530 0.438 RESID 18 (I): N 122.269 122.269 123.740 -1.471 RESID 18 (I): HA 4.591 4.591 4.440 0.151 RESID 18 (I): C 174.334 174.334 175.764 -1.430 RESID 18 (I): CA 60.656 60.656 60.479 0.177 RESID 18 (I): CB 39.064 39.064 38.092 0.972 RESID 18 (I): H 8.665 8.665 8.233 0.432 RESID 19 (N): N 127.568 127.568 127.065 0.503 RESID 19 (N): HA 5.080 5.080 4.795 0.285 RESID 19 (N): C 174.784 174.784 175.600 -0.816 RESID 19 (N): CA 51.638 51.638 52.578 -0.940 RESID 19 (N): CB 39.591 39.591 38.615 0.976 RESID 19 (N): H 9.378 9.378 8.940 0.438 RESID 20 (E): N 121.587 121.587 124.446 -2.859 RESID 20 (E): HA 4.703 4.703 4.274 0.429 RESID 20 (E): C 176.152 176.152 176.203 -0.051 RESID 20 (E): CA 55.891 55.891 57.138 -1.247 RESID 20 (E): CB 30.867 30.867 29.459 1.408 RESID 20 (E): H 9.046 9.046 8.389 0.657 RESID 21 (D): N 121.077 121.077 119.400 1.677 RESID 21 (D): HA 4.619 4.619 4.668 -0.049 RESID 21 (D): C 175.688 175.688 176.279 -0.591 RESID 21 (D): CA 55.512 55.512 54.722 0.790 RESID 21 (D): CB 40.476 40.476 41.293 -0.817 RESID 21 (D): H 8.724 8.724 8.252 0.472 RESID 22 (V): N 113.035 113.035 115.685 -2.650 RESID 22 (V): HA 4.318 4.318 4.248 0.070 RESID 22 (V): C 173.445 173.445 176.278 -2.833 RESID 22 (V): CA 59.049 59.049 60.620 -1.571 RESID 22 (V): CB 34.022 34.022 32.773 1.249 RESID 22 (V): H 6.844 6.844 7.368 -0.524 RESID 23 (S): N 114.945 114.945 115.110 -0.165 RESID 23 (S): HA 4.735 4.735 4.645 0.090 RESID 23 (S): CA 53.765 53.765 60.784 -7.019 RESID 23 (S): CB 64.743 64.743 62.268 2.475 RESID 23 (S): H 8.046 8.046 8.528 -0.482 RESID 24 (P): HA 4.768 4.768 4.680 0.088 RESID 24 (P): C 174.807 174.807 175.418 -0.611 RESID 24 (P): CA 62.760 62.760 63.255 -0.495 RESID 24 (P): CB 34.741 34.741 31.943 2.798 RESID 25 (A): N 120.415 120.415 117.492 2.923 RESID 25 (A): HA 4.515 4.515 4.172 0.343 RESID 25 (A): C 175.790 175.790 176.070 -0.280 RESID 25 (A): CA 52.533 52.533 52.816 -0.284 RESID 25 (A): CB 20.582 20.582 18.832 1.750 RESID 25 (A): H 7.979 7.979 7.929 0.050 RESID 26 (E): N 115.395 115.395 121.136 -5.741 RESID 26 (E): HA 5.039 5.039 5.022 0.017 RESID 26 (E): C 174.619 174.619 175.039 -0.420 RESID 26 (E): CA 54.029 54.029 54.461 -0.432 RESID 26 (E): CB 34.616 34.616 34.121 0.495 RESID 26 (E): H 7.851 7.851 8.217 -0.366 RESID 27 (L): N 124.661 124.661 122.750 1.911 RESID 27 (L): HA 5.026 5.026 4.891 0.135 RESID 27 (L): C 174.740 174.740 174.835 -0.095 RESID 27 (L): CA 53.781 53.781 54.188 -0.407 RESID 27 (L): CB 45.609 45.609 45.348 0.261 RESID 27 (L): H 8.898 8.898 9.344 -0.446 RESID 28 (T): N 121.731 121.731 124.716 -2.985 RESID 28 (T): HA 5.207 5.207 5.040 0.167 RESID 28 (T): C 172.661 172.661 173.670 -1.009 RESID 28 (T): CA 61.178 61.178 61.927 -0.749 RESID 28 (T): CB 71.422 71.422 69.259 2.163 RESID 28 (T): H 9.283 9.283 9.208 0.075 RESID 29 (W): N 128.950 128.950 131.293 -2.343 RESID 29 (W): HA 5.431 5.431 5.004 0.427 RESID 29 (W): C 173.939 173.939 174.209 -0.270 RESID 29 (W): CA 55.782 55.782 56.141 -0.359 RESID 29 (W): CB 32.177 32.177 30.344 1.833 RESID 29 (W): H 9.399 9.399 9.573 -0.174 RESID 30 (R): N 126.402 126.402 130.669 -4.267 RESID 30 (R): HA 4.829 4.829 4.313 0.516 RESID 30 (R): C 174.751 174.751 175.619 -0.868 RESID 30 (R): CA 53.389 53.389 54.190 -0.801 RESID 30 (R): CB 33.818 33.818 33.056 0.762 RESID 30 (R): H 7.613 7.613 9.141 -1.528 RESID 31 (S): N 118.353 118.353 121.191 -2.838 RESID 31 (S): HA 4.138 4.138 3.728 0.410 RESID 31 (S): C 176.426 176.426 175.153 1.273 RESID 31 (S): CA 58.013 58.013 59.134 -1.121 RESID 31 (S): CB 64.081 64.081 63.549 0.532 RESID 31 (S): H 8.086 8.086 8.296 -0.210 RESID 32 (T): N 119.213 119.213 115.312 3.901 RESID 32 (T): HA 3.856 3.856 4.172 -0.316 RESID 32 (T): C 175.664 175.664 175.393 0.271 RESID 32 (T): CA 66.142 66.142 64.675 1.467 RESID 32 (T): CB 68.446 68.446 69.090 -0.644 RESID 32 (T): H 8.556 8.556 8.482 0.074 RESID 33 (D): N 117.260 117.260 119.087 -1.827 RESID 33 (D): HA 4.627 4.627 4.625 0.002 RESID 33 (D): C 177.098 177.098 177.109 -0.011 RESID 33 (D): CA 54.367 54.367 54.099 0.268 RESID 33 (D): H 8.236 8.236 7.816 0.420 RESID 34 (G): N 109.136 109.136 107.484 1.652 RESID 34 (G): C 173.778 173.778 174.389 -0.611 RESID 34 (G): CA 45.399 45.399 45.041 0.358 RESID 34 (G): H 7.935 7.935 8.076 -0.141 RESID 35 (D): N 117.913 117.913 120.048 -2.135 RESID 35 (D): HA 4.530 4.530 4.629 -0.099 RESID 35 (D): C 175.403 175.403 175.871 -0.468 RESID 35 (D): CA 54.811 54.811 54.988 -0.177 RESID 35 (D): CB 41.042 41.042 41.407 -0.365 RESID 35 (D): H 8.271 8.271 8.105 0.166 RESID 36 (K): N 120.335 120.335 119.411 0.924 RESID 36 (K): HA 4.907 4.907 4.742 0.165 RESID 36 (K): C 174.651 174.651 174.093 0.558 RESID 36 (K): CA 55.407 55.407 55.159 0.248 RESID 36 (K): CB 35.834 35.834 35.576 0.258 RESID 36 (K): H 7.769 7.769 7.593 0.176 RESID 37 (V): N 121.484 121.484 122.096 -0.612 RESID 37 (V): HA 5.315 5.315 5.141 0.174 RESID 37 (V): C 175.069 175.069 175.199 -0.130 RESID 37 (V): CA 60.098 60.098 59.886 0.212 RESID 37 (V): CB 36.058 36.058 35.373 0.685 RESID 37 (V): H 8.582 8.582 8.592 -0.010 RESID 38 (H): N 125.660 125.660 124.082 1.578 RESID 38 (H): HA 5.084 5.084 4.928 0.156 RESID 38 (H): C 173.268 173.268 173.231 0.037 RESID 38 (H): CA 56.068 56.068 56.071 -0.002 RESID 38 (H): CB 34.088 34.088 34.050 0.038 RESID 38 (H): H 9.621 9.621 9.138 0.483 RESID 39 (T): N 124.752 124.752 120.718 4.034 RESID 39 (T): HA 5.139 5.139 5.164 -0.025 RESID 39 (T): C 173.208 173.208 173.028 0.180 RESID 39 (T): CA 61.518 61.518 61.318 0.200 RESID 39 (T): CB 70.665 70.665 70.945 -0.280 RESID 39 (T): H 8.527 8.527 7.981 0.546 RESID 40 (V): N 126.002 126.002 125.881 0.121 RESID 40 (V): HA 3.924 3.924 4.406 -0.482 RESID 40 (V): C 174.731 174.731 173.850 0.881 RESID 40 (V): CA 60.350 60.350 60.554 -0.204 RESID 40 (V): CB 34.365 34.365 36.030 -1.665 RESID 40 (V): H 9.388 9.388 9.339 0.049 RESID 41 (V): N 129.872 129.872 128.592 1.280 RESID 41 (V): HA 3.984 3.984 4.339 -0.355 RESID 41 (V): C 179.410 179.410 176.450 2.960 RESID 41 (V): CA 63.616 63.616 61.327 2.289 RESID 41 (V): CB 30.988 30.988 32.026 -1.038 RESID 41 (V): H 9.054 9.054 8.951 0.103 RESID 42 (L): N 130.076 130.076 128.924 1.152 RESID 42 (L): HA 3.954 3.954 4.187 -0.233 RESID 42 (L): C 176.121 176.121 178.228 -2.107 RESID 42 (L): CA 58.622 58.622 57.021 1.601 RESID 42 (L): CB 40.823 40.823 40.868 -0.045 RESID 42 (L): H 9.193 9.193 8.971 0.222 RESID 43 (S): N 109.703 109.703 111.987 -2.284 RESID 43 (S): HA 3.944 3.944 3.030 0.914 RESID 43 (S): C 175.455 175.455 175.218 0.237 RESID 43 (S): CA 59.442 59.442 60.398 -0.956 RESID 43 (S): CB 61.299 61.299 63.063 -1.764 RESID 43 (S): H 6.961 6.961 8.323 -1.362 RESID 44 (T): N 110.409 110.409 112.279 -1.870 RESID 44 (T): HA 4.519 4.519 4.203 0.316 RESID 44 (T): C 173.493 173.493 175.248 -1.755 RESID 44 (T): CA 62.076 62.076 63.143 -1.067 RESID 44 (T): CB 69.788 69.788 69.668 0.120 RESID 44 (T): H 7.657 7.657 7.696 -0.039 RESID 45 (I): N 120.972 120.972 124.281 -3.309 RESID 45 (I): HA 4.325 4.325 4.010 0.315 RESID 45 (I): C 173.882 173.882 176.357 -2.475 RESID 45 (I): CA 58.040 58.040 61.703 -3.663 RESID 45 (I): CB 36.500 36.500 35.913 0.587 RESID 45 (I): H 7.089 7.089 7.879 -0.790 RESID 46 (D): N 126.759 126.759 128.487 -1.728 RESID 46 (D): HA 4.662 4.662 4.407 0.255 RESID 46 (D): C 175.424 175.424 175.866 -0.442 RESID 46 (D): CA 55.017 55.017 56.121 -1.104 RESID 46 (D): CB 44.583 44.583 41.549 3.034 RESID 46 (D): H 9.372 9.372 8.096 1.276 RESID 47 (K): N 111.663 111.663 112.796 -1.133 RESID 47 (K): HA 4.753 4.753 4.480 0.273 RESID 47 (K): C 172.574 172.574 173.610 -1.036 RESID 47 (K): CA 54.615 54.615 55.726 -1.111 RESID 47 (K): CB 36.196 36.196 34.372 1.824 RESID 47 (K): H 7.522 7.522 7.685 -0.163 RESID 48 (L): N 123.295 123.295 122.762 0.533 RESID 48 (L): HA 5.143 5.143 4.893 0.250 RESID 48 (L): C 174.770 174.770 175.529 -0.759 RESID 48 (L): CA 52.936 52.936 53.913 -0.977 RESID 48 (L): CB 45.580 45.580 45.044 0.536 RESID 48 (L): H 8.938 8.938 8.503 0.435 RESID 49 (Q): N 120.979 120.979 122.071 -1.092 RESID 49 (Q): HA 5.512 5.512 4.670 0.842 RESID 49 (Q): C 174.626 174.626 173.633 0.993 RESID 49 (Q): CA 53.631 53.631 54.774 -1.143 RESID 49 (Q): CB 34.089 34.089 33.277 0.812 RESID 49 (Q): H 9.246 9.246 8.833 0.413 RESID 50 (A): N 122.440 122.440 125.383 -2.943 RESID 50 (A): HA 5.808 5.808 5.130 0.678 RESID 50 (A): C 177.277 177.277 177.499 -0.222 RESID 50 (A): CA 50.621 50.621 50.925 -0.304 RESID 50 (A): CB 24.523 24.523 22.404 2.119 RESID 50 (A): H 9.365 9.365 8.585 0.780 RESID 51 (T): N 114.289 114.289 114.802 -0.513 RESID 51 (T): HA 4.615 4.615 4.632 -0.017 RESID 51 (T): CA 59.197 59.197 60.269 -1.072 RESID 51 (T): CB 67.937 67.937 67.950 -0.013 RESID 51 (T): H 8.368 8.368 8.241 0.127 RESID 52 (P): HA 4.531 4.531 4.281 0.250 RESID 52 (P): C 178.380 178.380 178.359 0.021 RESID 52 (P): CA 62.375 62.375 63.029 -0.654 RESID 52 (P): CB 32.640 32.640 32.010 0.630 RESID 53 (A): N 126.235 126.235 122.881 3.354 RESID 53 (A): HA 4.030 4.030 3.993 0.037 RESID 53 (A): C 177.700 177.700 178.391 -0.691 RESID 53 (A): CA 54.795 54.795 54.302 0.493 RESID 53 (A): CB 18.019 18.019 18.365 -0.346 RESID 53 (A): H 9.122 9.122 8.585 0.537 RESID 54 (S): N 107.216 107.216 112.093 -4.877 RESID 54 (S): HA 4.238 4.238 4.309 -0.071 RESID 54 (S): C 174.957 174.957 174.834 0.123 RESID 54 (S): CA 58.260 58.260 59.072 -0.812 RESID 54 (S): CB 63.120 63.120 63.311 -0.191 RESID 54 (S): H 7.620 7.620 7.993 -0.373 RESID 55 (S): N 117.523 117.523 117.329 0.194 RESID 55 (S): HA 4.469 4.469 4.507 -0.038 RESID 55 (S): C 174.952 174.952 174.007 0.945 RESID 55 (S): CA 57.500 57.500 58.115 -0.616 RESID 55 (S): CB 63.801 63.801 63.956 -0.155 RESID 55 (S): H 7.676 7.676 7.844 -0.168 RESID 56 (E): N 124.557 124.557 124.312 0.245 RESID 56 (E): HA 4.179 4.179 4.033 0.146 RESID 56 (E): C 177.924 177.924 176.362 1.562 RESID 56 (E): CA 57.661 57.661 58.599 -0.938 RESID 56 (E): CB 29.829 29.829 30.061 -0.232 RESID 56 (E): H 8.844 8.844 8.831 0.013 RESID 57 (K): N 119.220 119.220 119.198 0.022 RESID 57 (K): HA 4.296 4.296 4.394 -0.098 RESID 57 (K): C 175.667 175.667 175.561 0.106 RESID 57 (K): CA 55.855 55.855 55.451 0.404 RESID 57 (K): CB 33.855 33.855 32.709 1.146 RESID 57 (K): H 8.259 8.259 7.880 0.379 RESID 58 (M): N 123.270 123.270 125.439 -2.169 RESID 58 (M): HA 4.288 4.288 4.679 -0.391 RESID 58 (M): C 174.107 174.107 175.607 -1.500 RESID 58 (M): CA 55.067 55.067 54.944 0.123 RESID 58 (M): CB 35.381 35.381 32.648 2.733 RESID 58 (M): H 8.811 8.811 8.867 -0.056 RESID 59 (M): N 120.490 120.490 123.006 -2.516 RESID 59 (M): HA 5.873 5.873 5.101 0.772 RESID 59 (M): C 174.459 174.459 174.040 0.419 RESID 59 (M): CA 54.903 54.903 55.474 -0.571 RESID 59 (M): CB 39.231 39.231 37.392 1.839 RESID 59 (M): H 8.395 8.395 9.438 -1.043 RESID 60 (L): N 118.105 118.105 122.555 -4.450 RESID 60 (L): HA 5.664 5.664 4.865 0.799 RESID 60 (L): C 175.664 175.664 175.547 0.117 RESID 60 (L): CA 53.128 53.128 53.773 -0.645 RESID 60 (L): CB 47.435 47.435 44.925 2.510 RESID 60 (L): H 9.103 9.103 9.070 0.033 RESID 61 (R): N 120.757 120.757 121.890 -1.133 RESID 61 (R): HA 5.458 5.458 5.146 0.312 RESID 61 (R): C 173.515 173.515 174.261 -0.746 RESID 61 (R): CA 54.724 54.724 54.697 0.028 RESID 61 (R): CB 35.132 35.132 34.283 0.849 RESID 61 (R): H 9.287 9.287 9.386 -0.100 RESID 62 (L): N 127.139 127.139 125.090 2.049 RESID 62 (L): HA 5.029 5.029 4.835 0.194 RESID 62 (L): C 175.440 175.440 174.887 0.553 RESID 62 (L): CA 54.400 54.400 53.660 0.740 RESID 62 (L): CB 43.103 43.103 45.851 -2.748 RESID 62 (L): H 9.307 9.307 8.678 0.629 RESID 63 (I): N 123.292 123.292 125.913 -2.621 RESID 63 (I): HA 4.588 4.588 4.237 0.351 RESID 63 (I): C 176.319 176.319 175.614 0.705 RESID 63 (I): CA 59.387 59.387 59.323 0.064 RESID 63 (I): CB 38.121 38.121 37.883 0.238 RESID 63 (I): H 8.891 8.891 9.217 -0.326 RESID 64 (G): N 115.565 115.565 115.225 0.340 RESID 64 (G): C 172.551 172.551 172.987 -0.436 RESID 64 (G): CA 45.429 45.429 43.706 1.723 RESID 64 (G): H 9.356 9.356 8.420 0.936 RESID 65 (K): N 119.442 119.442 119.801 -0.359 RESID 65 (K): HA 4.295 4.295 4.263 0.032 RESID 65 (K): C 176.205 176.205 176.636 -0.431 RESID 65 (K): CA 56.588 56.588 57.151 -0.562 RESID 65 (K): CB 34.353 34.353 33.044 1.309 RESID 65 (K): H 8.361 8.361 8.221 0.140 RESID 66 (V): N 122.131 122.131 122.654 -0.523 RESID 66 (V): HA 4.086 4.086 4.137 -0.051 RESID 66 (V): C 175.265 175.265 175.866 -0.601 RESID 66 (V): CA 62.063 62.063 62.855 -0.792 RESID 66 (V): CB 33.264 33.264 32.959 0.305 RESID 66 (V): H 8.637 8.637 8.155 0.482 RESID 67 (D): N 125.510 125.510 117.271 8.239 RESID 67 (D): HA 4.727 4.727 4.445 0.282 RESID 67 (D): C 176.708 176.708 175.694 1.014 RESID 67 (D): CA 53.140 53.140 55.144 -2.004 RESID 67 (D): CB 40.930 40.930 40.875 0.055 RESID 67 (D): H 8.460 8.460 8.118 0.342 RESID 68 (E): N 124.449 124.449 118.436 6.013 RESID 68 (E): HA 4.088 4.088 4.499 -0.411 RESID 68 (E): C 177.451 177.451 176.516 0.935 RESID 68 (E): CA 57.855 57.855 57.154 0.701 RESID 68 (E): CB 29.677 29.677 29.773 -0.096 RESID 68 (E): H 8.752 8.752 8.471 0.281 RESID 69 (S): N 115.515 115.515 114.410 1.105 RESID 69 (S): HA 4.329 4.329 4.521 -0.192 RESID 69 (S): C 175.277 175.277 173.801 1.476 RESID 69 (S): CA 60.139 60.139 58.972 1.167 RESID 69 (S): CB 63.223 63.223 63.365 -0.142 RESID 69 (S): H 8.497 8.497 8.390 0.107 RESID 70 (K): N 121.733 121.733 120.252 1.481 RESID 70 (K): HA 4.410 4.410 4.472 -0.062 RESID 70 (K): C 177.124 177.124 175.859 1.265 RESID 70 (K): CA 55.324 55.324 56.118 -0.794 RESID 70 (K): H 7.689 7.689 7.964 -0.275 RESID 71 (K): N 121.012 121.012 118.224 2.788 RESID 71 (K): HA 4.407 4.407 3.874 0.533 RESID 71 (K): C 176.175 176.175 175.456 0.719 RESID 71 (K): CA 56.612 56.612 57.605 -0.993 RESID 71 (K): H 7.750 7.750 8.507 -0.757 RESID 72 (R): N 122.064 122.064 116.043 6.021 RESID 72 (R): HA 4.601 4.601 4.530 0.071 RESID 72 (R): C 175.228 175.228 173.677 1.551 RESID 72 (R): CA 54.929 54.929 55.598 -0.669 RESID 72 (R): CB 32.325 32.325 31.564 0.761 RESID 72 (R): H 8.420 8.420 8.766 -0.346 RESID 73 (K): N 121.217 121.217 118.457 2.760 RESID 73 (K): HA 4.933 4.933 5.074 -0.141 RESID 73 (K): C 177.010 177.010 176.853 0.157 RESID 73 (K): CA 55.205 55.205 55.566 -0.360 RESID 73 (K): CB 34.680 34.680 33.047 1.633 RESID 73 (K): H 8.401 8.401 8.475 -0.074 RESID 74 (D): N 122.025 122.025 122.104 -0.079 RESID 74 (D): HA 4.710 4.710 4.711 -0.001 RESID 74 (D): C 177.475 177.475 175.916 1.559 RESID 74 (D): CA 52.756 52.756 53.666 -0.910 RESID 74 (D): CB 41.022 41.022 41.258 -0.236 RESID 74 (D): H 8.582 8.582 8.404 0.178 RESID 75 (N): N 116.228 116.228 114.813 1.415 RESID 75 (N): HA 4.536 4.536 4.394 0.142 RESID 75 (N): C 175.999 175.999 174.796 1.203 RESID 75 (N): CA 54.853 54.853 54.797 0.056 RESID 75 (N): CB 38.132 38.132 37.060 1.072 RESID 75 (N): H 8.433 8.433 8.772 -0.339 RESID 76 (E): N 118.958 118.958 117.753 1.205 RESID 76 (E): HA 4.381 4.381 4.530 -0.149 RESID 76 (E): C 176.556 176.556 177.011 -0.455 RESID 76 (E): CA 56.163 56.163 56.411 -0.248 RESID 76 (E): H 8.162 8.162 8.463 -0.301 RESID 77 (G): N 108.062 108.062 107.210 0.852 RESID 77 (G): C 174.247 174.247 173.436 0.811 RESID 77 (G): CA 45.210 45.210 44.715 0.495 RESID 77 (G): H 8.106 8.106 8.073 0.033 RESID 78 (N): N 119.929 119.929 119.530 0.399 RESID 78 (N): HA 4.746 4.746 4.791 -0.045 RESID 78 (N): C 175.035 175.035 174.554 0.481 RESID 78 (N): CA 52.795 52.795 52.481 0.314 RESID 78 (N): CB 38.945 38.945 39.026 -0.081 RESID 78 (N): H 8.569 8.569 8.215 0.354 RESID 79 (E): N 121.658 121.658 123.056 -1.398 RESID 79 (E): HA 4.481 4.481 4.588 -0.107 RESID 79 (E): C 176.302 176.302 176.027 0.275 RESID 79 (E): CA 56.662 56.662 56.968 -0.306 RESID 79 (E): CB 30.643 30.643 29.552 1.091 RESID 79 (E): H 8.691 8.691 8.707 -0.016 RESID 80 (V): N 123.997 123.997 119.075 4.922 RESID 80 (V): HA 4.255 4.255 4.640 -0.385 RESID 80 (V): C 175.544 175.544 174.073 1.471 RESID 80 (V): CA 61.293 61.293 60.449 0.844 RESID 80 (V): CB 33.543 33.543 34.836 -1.293 RESID 80 (V): H 8.581 8.581 8.974 -0.393 RESID 81 (V): N 126.545 126.545 118.636 7.909 RESID 81 (V): HA 4.426 4.426 4.599 -0.173 RESID 81 (V): CA 59.551 59.551 59.763 -0.212 RESID 81 (V): CB 32.894 32.894 30.237 2.657 RESID 81 (V): H 8.407 8.407 8.401 0.006 RESID 82 (P): HA 4.432 4.432 4.377 0.055 RESID 82 (P): C 176.036 176.036 176.404 -0.368 RESID 82 (P): CA 62.565 62.565 64.342 -1.777 RESID 83 (K): N 121.727 121.727 115.702 6.025 RESID 83 (K): HA 4.551 4.551 4.695 -0.144 RESID 83 (K): CA 53.779 53.779 53.308 0.471 RESID 83 (K): H 8.316 8.316 7.695 0.621 RESID 84 (P): HA 4.293 4.293 4.330 -0.037 RESID 84 (P): C 176.883 176.883 176.216 0.667 RESID 84 (P): CA 62.476 62.476 62.877 -0.401 RESID 84 (P): CB 32.441 32.441 32.230 0.211 RESID 85 (Q): N 121.423 121.423 120.831 0.592 RESID 85 (Q): HA 4.145 4.145 4.111 0.034 RESID 85 (Q): C 175.026 175.026 175.478 -0.452 RESID 85 (Q): CA 56.041 56.041 56.731 -0.690 RESID 85 (Q): CB 29.809 29.809 28.590 1.219 RESID 85 (Q): H 8.471 8.471 8.516 -0.045 RESID 86 (R): N 120.972 120.972 123.274 -2.302 RESID 86 (R): HA 5.187 5.187 5.010 0.177 RESID 86 (R): C 175.091 175.091 174.850 0.241 RESID 86 (R): CA 54.392 54.392 53.870 0.522 RESID 86 (R): CB 33.428 33.428 33.742 -0.313 RESID 86 (R): H 8.265 8.265 8.156 0.109 RESID 87 (H): N 120.390 120.390 119.438 0.952 RESID 87 (H): HA 4.745 4.745 4.709 0.036 RESID 87 (H): C 173.730 173.730 173.567 0.163 RESID 87 (H): CA 54.207 54.207 54.461 -0.254 RESID 87 (H): CB 33.597 33.597 30.837 2.760 RESID 87 (H): H 8.590 8.590 8.703 -0.113 RESID 88 (M): N 126.611 126.611 125.051 1.560 RESID 88 (M): HA 5.320 5.320 4.424 0.896 RESID 88 (M): C 173.520 173.520 174.099 -0.579 RESID 88 (M): CA 54.782 54.782 55.203 -0.421 RESID 88 (M): CB 35.451 35.451 32.998 2.453 RESID 88 (M): H 8.716 8.716 8.815 -0.099 RESID 89 (F): N 122.328 122.328 125.751 -3.423 RESID 89 (F): HA 5.210 5.210 5.534 -0.324 RESID 89 (F): C 174.448 174.448 175.751 -1.303 RESID 89 (F): CA 56.452 56.452 55.690 0.762 RESID 89 (F): CB 44.088 44.088 41.904 2.184 RESID 89 (F): H 8.989 8.989 9.254 -0.265 RESID 90 (S): N 116.094 116.094 116.085 0.009 RESID 90 (S): HA 5.681 5.681 4.965 0.716 RESID 90 (S): C 173.094 173.094 173.372 -0.278 RESID 90 (S): CA 56.645 56.645 56.885 -0.240 RESID 90 (S): CB 64.824 64.824 64.427 0.397 RESID 90 (S): H 8.680 8.680 8.428 0.252 RESID 91 (F): N 120.812 120.812 125.341 -4.529 RESID 91 (F): HA 4.894 4.894 4.809 0.085 RESID 91 (F): C 174.500 174.500 175.745 -1.245 RESID 91 (F): CA 57.402 57.402 57.365 0.037 RESID 91 (F): CB 43.327 43.327 41.396 1.931 RESID 91 (F): H 9.050 9.050 8.150 0.900 RESID 92 (N): N 115.876 115.876 118.141 -2.265 RESID 92 (N): HA 5.102 5.102 4.961 0.141 RESID 92 (N): C 174.901 174.901 174.094 0.807 RESID 92 (N): CA 52.207 52.207 53.095 -0.888 RESID 92 (N): CB 39.864 39.864 39.621 0.243 RESID 92 (N): H 9.135 9.135 8.916 0.219 RESID 93 (N): N 118.335 118.335 116.080 2.255 RESID 93 (N): HA 4.901 4.901 4.944 -0.043 RESID 93 (N): C 174.579 174.579 174.554 0.025 RESID 93 (N): CA 53.028 53.028 53.302 -0.274 RESID 93 (N): CB 41.802 41.802 41.009 0.793 RESID 93 (N): H 7.271 7.271 7.923 -0.652 RESID 94 (R): N 129.027 129.027 121.821 7.206 RESID 94 (R): HA 3.865 3.865 4.285 -0.420 RESID 94 (R): C 176.782 176.782 177.308 -0.526 RESID 94 (R): CA 59.051 59.051 58.785 0.266 RESID 94 (R): H 9.334 9.334 8.826 0.508 RESID 95 (T): N 115.756 115.756 115.544 0.212 RESID 95 (T): HA 4.028 4.028 4.073 -0.045 RESID 95 (T): C 176.742 176.742 176.634 0.108 RESID 95 (T): CA 66.325 66.325 65.344 0.981 RESID 95 (T): CB 68.281 68.281 68.450 -0.169 RESID 95 (T): H 8.000 8.000 8.115 -0.115 RESID 96 (V): N 121.852 121.852 122.111 -0.259 RESID 96 (V): HA 3.796 3.796 3.778 0.018 RESID 96 (V): C 177.587 177.587 177.031 0.556 RESID 96 (V): CA 65.958 65.958 66.322 -0.364 RESID 96 (V): CB 32.027 32.027 31.896 0.131 RESID 96 (V): H 7.609 7.609 8.074 -0.465 RESID 97 (M): N 117.469 117.469 115.849 1.620 RESID 97 (M): HA 2.337 2.337 3.261 -0.924 RESID 97 (M): C 177.257 177.257 177.614 -0.357 RESID 97 (M): H 7.337 7.337 7.739 -0.402 RESID 98 (D): N 118.162 118.162 120.743 -2.581 RESID 98 (D): HA 4.316 4.316 4.383 -0.067 RESID 98 (D): C 178.771 178.771 178.969 -0.198 RESID 98 (D): CA 57.554 57.554 57.413 0.141 RESID 98 (D): CB 39.779 39.779 40.263 -0.484 RESID 98 (D): H 8.729 8.729 7.906 0.823 RESID 99 (N): N 120.303 120.303 118.283 2.020 RESID 99 (N): HA 4.469 4.469 4.498 -0.029 RESID 99 (N): C 178.220 178.220 176.903 1.317 RESID 99 (N): CA 56.094 56.094 56.382 -0.288 RESID 99 (N): CB 38.372 38.372 38.469 -0.097 RESID 99 (N): H 8.104 8.104 8.346 -0.242 RESID 100 (I): N 121.160 121.160 119.982 1.178 RESID 100 (I): HA 3.646 3.646 3.988 -0.342 RESID 100 (I): C 177.361 177.361 177.695 -0.334 RESID 100 (I): CA 62.746 62.746 63.231 -0.485 RESID 100 (I): CB 35.702 35.702 37.277 -1.575 RESID 100 (I): H 8.020 8.020 7.464 0.556 RESID 101 (K): N 120.747 120.747 121.045 -0.298 RESID 101 (K): HA 3.684 3.684 3.927 -0.243 RESID 101 (K): C 177.127 177.127 179.224 -2.097 RESID 101 (K): CA 60.160 60.160 60.128 0.032 RESID 101 (K): CB 32.997 32.997 32.322 0.675 RESID 101 (K): H 8.907 8.907 8.175 0.732 RESID 102 (M): N 116.126 116.126 115.517 0.609 RESID 102 (M): HA 4.245 4.245 4.384 -0.139 RESID 102 (M): C 178.941 178.941 177.808 1.133 RESID 102 (M): CA 58.367 58.367 58.248 0.119 RESID 102 (M): CB 32.055 32.055 32.937 -0.882 RESID 102 (M): H 8.002 8.002 8.025 -0.023 RESID 103 (T): N 117.988 117.988 116.456 1.532 RESID 103 (T): HA 3.861 3.861 4.220 -0.359 RESID 103 (T): C 176.493 176.493 176.170 0.323 RESID 103 (T): CA 66.168 66.168 66.220 -0.052 RESID 103 (T): CB 67.923 67.923 69.679 -1.756 RESID 103 (T): H 7.694 7.694 7.407 0.287 RESID 104 (L): N 119.248 119.248 122.028 -2.780 RESID 104 (L): HA 3.880 3.880 4.023 -0.143 RESID 104 (L): C 178.072 178.072 178.864 -0.792 RESID 104 (L): CA 58.046 58.046 58.522 -0.476 RESID 104 (L): CB 42.894 42.894 41.453 1.440 RESID 104 (L): H 8.530 8.530 8.847 -0.317 RESID 105 (Q): N 119.071 119.071 116.895 2.176 RESID 105 (Q): HA 3.968 3.968 3.948 0.020 RESID 105 (Q): C 178.675 178.675 178.502 0.173 RESID 105 (Q): CA 59.073 59.073 58.909 0.164 RESID 105 (Q): CB 27.968 27.968 27.874 0.094 RESID 105 (Q): H 8.623 8.623 7.845 0.778 RESID 106 (Q): N 117.946 117.946 117.580 0.366 RESID 106 (Q): HA 4.039 4.039 4.076 -0.037 RESID 106 (Q): C 178.677 178.677 178.585 0.092 RESID 106 (Q): CA 58.715 58.715 57.991 0.724 RESID 106 (Q): CB 28.464 28.464 28.247 0.217 RESID 106 (Q): H 7.581 7.581 7.818 -0.237 RESID 107 (I): N 120.013 120.013 119.310 0.703 RESID 107 (I): HA 3.465 3.465 3.685 -0.220 RESID 107 (I): C 177.586 177.586 177.504 0.082 RESID 107 (I): CA 65.482 65.482 63.961 1.521 RESID 107 (I): CB 39.139 39.139 38.177 0.962 RESID 107 (I): H 7.801 7.801 7.943 -0.142 RESID 108 (I): N 117.686 117.686 121.405 -3.719 RESID 108 (I): HA 3.784 3.784 3.729 0.055 RESID 108 (I): C 179.171 179.171 178.199 0.972 RESID 108 (I): CA 65.603 65.603 65.564 0.039 RESID 108 (I): CB 38.241 38.241 37.712 0.528 RESID 108 (I): H 8.734 8.734 7.973 0.761 RESID 109 (S): N 114.198 114.198 114.221 -0.023 RESID 109 (S): HA 4.214 4.214 4.030 0.184 RESID 109 (S): C 176.381 176.381 176.147 0.234 RESID 109 (S): CA 61.564 61.564 61.045 0.519 RESID 109 (S): CB 62.831 62.831 62.739 0.092 RESID 109 (S): H 7.881 7.881 8.545 -0.664 RESID 110 (R): N 121.010 121.010 122.561 -1.551 RESID 110 (R): HA 4.137 4.137 3.856 0.281 RESID 110 (R): C 178.636 178.636 178.364 0.272 RESID 110 (R): CA 58.376 58.376 58.802 -0.426 RESID 110 (R): CB 29.850 29.850 29.331 0.519 RESID 110 (R): H 7.550 7.550 7.395 0.155 RESID 111 (Y): N 117.243 117.243 117.563 -0.320 RESID 111 (Y): HA 4.795 4.795 4.421 0.374 RESID 111 (Y): C 176.218 176.218 178.289 -2.071 RESID 111 (Y): CA 57.574 57.574 59.373 -1.799 RESID 111 (Y): CB 37.492 37.492 37.267 0.225 RESID 111 (Y): H 7.496 7.496 7.204 0.292 RESID 112 (K): N 121.040 121.040 121.371 -0.331 RESID 112 (K): HA 4.334 4.334 4.066 0.268 RESID 112 (K): C 177.437 177.437 178.362 -0.925 RESID 112 (K): CA 57.630 57.630 59.426 -1.796 RESID 112 (K): CB 32.590 32.590 32.034 0.556 RESID 112 (K): H 7.755 7.755 7.451 0.304 RESID 113 (D): N 120.593 120.593 117.831 2.762 RESID 113 (D): HA 4.637 4.637 4.423 0.214 RESID 113 (D): C 176.587 176.587 177.799 -1.212 RESID 113 (D): CB 41.093 41.093 40.775 0.318 RESID 113 (D): H 8.246 8.246 7.990 0.256 RESID 114 (A): N 123.721 123.721 121.749 1.972 RESID 114 (A): HA 4.349 4.349 4.185 0.164 RESID 114 (A): C 178.004 178.004 178.405 -0.401 RESID 114 (A): CA 52.886 52.886 53.474 -0.588 RESID 114 (A): CB 19.265 19.265 19.316 -0.051 RESID 114 (A): H 8.038 8.038 7.453 0.585 N HA C CA CB H RESID 3 (H): ----- -0.256 0.057 2.145 1.979 ----- RESID 4 (S): -1.260 0.531 1.010 -1.292 0.635 0.036 RESID 5 (G): -0.205 ----- -1.098 1.027 ----- -0.387 RESID 6 (A): 2.102 0.304 0.732 0.307 0.262 0.167 RESID 7 (A): -5.937 0.745 0.973 2.112 2.656 0.419 RESID 8 (I): 5.023 0.072 1.005 -1.368 -1.194 1.522 RESID 9 (F): 3.988 -0.350 -0.406 -0.172 -2.072 -0.678 RESID 10 (E): 0.519 -0.353 -0.405 -0.519 -0.573 -0.157 RESID 11 (K): -6.107 -0.542 0.433 0.755 -1.386 -0.319 RESID 12 (V): 2.497 0.007 0.712 1.293 -0.254 0.450 RESID 13 (S): -0.599 -0.148 1.126 2.197 -0.164 0.285 RESID 14 (G): 1.831 ----- 0.356 2.163 ----- -0.907 RESID 15 (I): 3.603 0.445 1.272 -0.148 1.719 0.717 RESID 16 (I): -1.091 0.667 -0.512 -0.279 2.417 0.189 RESID 17 (A): -3.208 0.259 1.901 1.143 -0.337 0.438 RESID 18 (I): -1.471 0.151 -1.430 0.177 0.972 0.432 RESID 19 (N): 0.503 0.285 -0.816 -0.940 0.976 0.438 RESID 20 (E): -2.859 0.429 -0.051 -1.247 1.408 0.657 RESID 21 (D): 1.677 -0.049 -0.591 0.790 -0.817 0.472 RESID 22 (V): -2.650 0.070 -2.833 -1.571 1.249 -0.524 RESID 23 (S): -0.165 0.090 ----- -7.019 2.475 -0.482 RESID 24 (P): ----- 0.088 -0.611 -0.495 2.798 ----- RESID 25 (A): 2.923 0.343 -0.280 -0.284 1.750 0.050 RESID 26 (E): -5.741 0.017 -0.420 -0.432 0.495 -0.366 RESID 27 (L): 1.911 0.135 -0.095 -0.407 0.261 -0.446 RESID 28 (T): -2.985 0.167 -1.009 -0.749 2.163 0.075 RESID 29 (W): -2.343 0.427 -0.270 -0.359 1.833 -0.174 RESID 30 (R): -4.267 0.516 -0.868 -0.801 0.762 -1.528 RESID 31 (S): -2.838 0.410 1.273 -1.121 0.532 -0.210 RESID 32 (T): 3.901 -0.316 0.271 1.467 -0.644 0.074 RESID 33 (D): -1.827 0.002 -0.011 0.268 ----- 0.420 RESID 34 (G): 1.652 ----- -0.611 0.358 ----- -0.141 RESID 35 (D): -2.135 -0.099 -0.468 -0.177 -0.365 0.166 RESID 36 (K): 0.924 0.165 0.558 0.248 0.258 0.176 RESID 37 (V): -0.612 0.174 -0.130 0.212 0.685 -0.010 RESID 38 (H): 1.578 0.156 0.037 -0.002 0.038 0.483 RESID 39 (T): 4.034 -0.025 0.180 0.200 -0.280 0.546 RESID 40 (V): 0.121 -0.482 0.881 -0.204 -1.665 0.049 RESID 41 (V): 1.280 -0.355 2.960 2.289 -1.038 0.103 RESID 42 (L): 1.152 -0.233 -2.107 1.601 -0.045 0.222 RESID 43 (S): -2.284 0.914 0.237 -0.956 -1.764 -1.362 RESID 44 (T): -1.870 0.316 -1.755 -1.067 0.120 -0.039 RESID 45 (I): -3.309 0.315 -2.475 -3.663 0.587 -0.790 RESID 46 (D): -1.728 0.255 -0.442 -1.104 3.034 1.276 RESID 47 (K): -1.133 0.273 -1.036 -1.111 1.824 -0.163 RESID 48 (L): 0.533 0.250 -0.759 -0.977 0.536 0.435 RESID 49 (Q): -1.092 0.842 0.993 -1.143 0.812 0.413 RESID 50 (A): -2.943 0.678 -0.222 -0.304 2.119 0.780 RESID 51 (T): -0.513 -0.017 ----- -1.072 -0.013 0.127 RESID 52 (P): ----- 0.250 0.021 -0.654 0.630 ----- RESID 53 (A): 3.354 0.037 -0.691 0.493 -0.346 0.537 RESID 54 (S): -4.877 -0.071 0.123 -0.812 -0.191 -0.373 RESID 55 (S): 0.194 -0.038 0.945 -0.616 -0.155 -0.168 RESID 56 (E): 0.245 0.146 1.562 -0.938 -0.232 0.013 RESID 57 (K): 0.022 -0.098 0.106 0.404 1.146 0.379 RESID 58 (M): -2.169 -0.391 -1.500 0.123 2.733 -0.056 RESID 59 (M): -2.516 0.772 0.419 -0.571 1.839 -1.043 RESID 60 (L): -4.450 0.799 0.117 -0.645 2.510 0.033 RESID 61 (R): -1.133 0.312 -0.746 0.028 0.849 -0.100 RESID 62 (L): 2.049 0.194 0.553 0.740 -2.748 0.629 RESID 63 (I): -2.621 0.351 0.705 0.064 0.238 -0.326 RESID 64 (G): 0.340 ----- -0.436 1.723 ----- 0.936 RESID 65 (K): -0.359 0.032 -0.431 -0.562 1.309 0.140 RESID 66 (V): -0.523 -0.051 -0.601 -0.792 0.305 0.482 RESID 67 (D): 8.239 0.282 1.014 -2.004 0.055 0.342 RESID 68 (E): 6.013 -0.411 0.935 0.701 -0.096 0.281 RESID 69 (S): 1.105 -0.192 1.476 1.167 -0.142 0.107 RESID 70 (K): 1.481 -0.062 1.265 -0.794 ----- -0.275 RESID 71 (K): 2.788 0.533 0.719 -0.993 ----- -0.757 RESID 72 (R): 6.021 0.071 1.551 -0.669 0.761 -0.346 RESID 73 (K): 2.760 -0.141 0.157 -0.360 1.633 -0.074 RESID 74 (D): -0.079 -0.001 1.559 -0.910 -0.236 0.178 RESID 75 (N): 1.415 0.142 1.203 0.056 1.072 -0.339 RESID 76 (E): 1.205 -0.149 -0.455 -0.248 ----- -0.301 RESID 77 (G): 0.852 ----- 0.811 0.495 ----- 0.033 RESID 78 (N): 0.399 -0.045 0.481 0.314 -0.081 0.354 RESID 79 (E): -1.398 -0.107 0.275 -0.306 1.091 -0.016 RESID 80 (V): 4.922 -0.385 1.471 0.844 -1.293 -0.393 RESID 81 (V): 7.909 -0.173 ----- -0.212 2.657 0.006 RESID 82 (P): ----- 0.055 -0.368 -1.777 ----- ----- RESID 83 (K): 6.025 -0.144 ----- 0.471 ----- 0.621 RESID 84 (P): ----- -0.037 0.667 -0.401 0.211 ----- RESID 85 (Q): 0.592 0.034 -0.452 -0.690 1.219 -0.045 RESID 86 (R): -2.302 0.177 0.241 0.522 -0.313 0.109 RESID 87 (H): 0.952 0.036 0.163 -0.254 2.760 -0.113 RESID 88 (M): 1.560 0.896 -0.579 -0.421 2.453 -0.099 RESID 89 (F): -3.423 -0.324 -1.303 0.762 2.184 -0.265 RESID 90 (S): 0.009 0.716 -0.278 -0.240 0.397 0.252 RESID 91 (F): -4.529 0.085 -1.245 0.037 1.931 0.900 RESID 92 (N): -2.265 0.141 0.807 -0.888 0.243 0.219 RESID 93 (N): 2.255 -0.043 0.025 -0.274 0.793 -0.652 RESID 94 (R): 7.206 -0.420 -0.526 0.266 ----- 0.508 RESID 95 (T): 0.212 -0.045 0.108 0.981 -0.169 -0.115 RESID 96 (V): -0.259 0.018 0.556 -0.364 0.131 -0.465 RESID 97 (M): 1.620 -0.924 -0.357 ----- ----- -0.402 RESID 98 (D): -2.581 -0.067 -0.198 0.141 -0.484 0.823 RESID 99 (N): 2.020 -0.029 1.317 -0.288 -0.097 -0.242 RESID 100 (I): 1.178 -0.342 -0.334 -0.485 -1.575 0.556 RESID 101 (K): -0.298 -0.243 -2.097 0.032 0.675 0.732 RESID 102 (M): 0.609 -0.139 1.133 0.119 -0.882 -0.023 RESID 103 (T): 1.532 -0.359 0.323 -0.052 -1.756 0.287 RESID 104 (L): -2.780 -0.143 -0.792 -0.476 1.440 -0.317 RESID 105 (Q): 2.176 0.020 0.173 0.164 0.094 0.778 RESID 106 (Q): 0.366 -0.037 0.092 0.724 0.217 -0.237 RESID 107 (I): 0.703 -0.220 0.082 1.521 0.962 -0.142 RESID 108 (I): -3.719 0.055 0.972 0.039 0.528 0.761 RESID 109 (S): -0.023 0.184 0.234 0.519 0.092 -0.664 RESID 110 (R): -1.551 0.281 0.272 -0.426 0.519 0.155 RESID 111 (Y): -0.320 0.374 -2.071 -1.799 0.225 0.292 RESID 112 (K): -0.331 0.268 -0.925 -1.796 0.556 0.304 RESID 113 (D): 2.762 0.214 -1.212 ----- 0.318 0.256 RESID 114 (A): 1.972 0.164 -0.401 -0.588 -0.051 0.585 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 108 Average Difference: -0.154 +/- 2.863 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 118 Average Difference: -0.078 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 108 Average Difference: -0.018 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 111 Average Difference: 0.184 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 100 Average Difference: -0.494 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 108 Average Difference: -0.060 +/- 0.500 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 115.489 -2.072 RESID 2 (S): HA 4.355 4.355 4.500 -0.145 RESID 2 (S): CA 58.647 58.647 59.463 -0.816 RESID 2 (S): CB 63.504 63.504 64.601 -1.097 RESID 2 (S): H 8.096 8.096 8.756 -0.660 RESID 3 (H): HA 4.677 4.677 5.063 -0.386 RESID 3 (H): C 173.601 173.601 173.605 -0.004 RESID 3 (H): CA 56.229 56.229 54.851 1.378 RESID 3 (H): CB 31.323 31.323 28.891 2.432 RESID 4 (S): N 113.555 113.555 113.241 0.314 RESID 4 (S): HA 5.483 5.483 4.921 0.562 RESID 4 (S): C 173.624 173.624 172.645 0.979 RESID 4 (S): CA 56.904 56.904 57.822 -0.918 RESID 4 (S): CB 65.900 65.900 65.055 0.845 RESID 4 (S): H 7.865 7.865 7.573 0.292 RESID 5 (G): N 107.050 107.050 108.296 -1.246 RESID 5 (G): C 170.915 170.915 171.715 -0.800 RESID 5 (G): CA 45.417 45.417 44.165 1.252 RESID 5 (G): H 8.370 8.370 8.725 -0.355 RESID 6 (A): N 125.347 125.347 122.296 3.051 RESID 6 (A): HA 4.953 4.953 4.938 0.015 RESID 6 (A): C 176.816 176.816 175.567 1.249 RESID 6 (A): CA 52.605 52.605 50.960 1.645 RESID 6 (A): CB 19.373 19.373 20.188 -0.815 RESID 6 (A): H 8.671 8.671 8.293 0.378 RESID 7 (A): N 120.077 120.077 125.566 -5.489 RESID 7 (A): HA 4.662 4.662 4.609 0.053 RESID 7 (A): C 176.697 176.697 175.933 0.764 RESID 7 (A): CA 51.668 51.668 49.477 2.191 RESID 7 (A): CB 24.048 24.048 21.659 2.389 RESID 7 (A): H 8.391 8.391 8.358 0.033 RESID 8 (I): N 125.517 125.517 118.831 6.686 RESID 8 (I): HA 4.987 4.987 5.012 -0.025 RESID 8 (I): C 175.327 175.327 174.980 0.347 RESID 8 (I): CA 59.844 59.844 58.222 1.622 RESID 8 (I): CB 39.589 39.589 38.873 0.716 RESID 8 (I): H 9.383 9.383 8.216 1.167 RESID 9 (F): N 128.853 128.853 125.589 3.264 RESID 9 (F): HA 4.317 4.317 4.554 -0.237 RESID 9 (F): C 173.920 173.920 174.979 -1.059 RESID 9 (F): CA 56.118 56.118 55.848 0.270 RESID 9 (F): CB 39.825 39.825 41.327 -1.502 RESID 9 (F): H 8.467 8.467 9.145 -0.678 RESID 10 (E): N 126.396 126.396 127.218 -0.822 RESID 10 (E): HA 3.202 3.202 3.605 -0.403 RESID 10 (E): C 175.226 175.226 175.323 -0.097 RESID 10 (E): CA 56.680 56.680 57.047 -0.367 RESID 10 (E): CB 26.695 26.695 28.099 -1.404 RESID 10 (E): H 8.769 8.769 9.098 -0.329 RESID 11 (K): N 105.585 105.585 111.598 -6.013 RESID 11 (K): HA 3.402 3.402 3.938 -0.536 RESID 11 (K): C 175.596 175.596 175.038 0.558 RESID 11 (K): CA 58.448 58.448 57.690 0.758 RESID 11 (K): CB 30.134 30.134 31.404 -1.270 RESID 11 (K): H 7.931 7.931 8.344 -0.413 RESID 12 (V): N 123.819 123.819 121.963 1.856 RESID 12 (V): HA 4.417 4.417 4.373 0.044 RESID 12 (V): C 175.188 175.188 175.037 0.151 RESID 12 (V): CA 61.685 61.685 60.655 1.030 RESID 12 (V): CB 34.179 34.179 33.681 0.498 RESID 12 (V): H 7.954 7.954 7.261 0.693 RESID 13 (S): N 121.981 121.981 124.064 -2.083 RESID 13 (S): HA 4.624 4.624 4.650 -0.026 RESID 13 (S): C 175.408 175.408 174.608 0.800 RESID 13 (S): CA 59.766 59.766 59.836 -0.070 RESID 13 (S): CB 63.591 63.591 63.843 -0.251 RESID 13 (S): H 8.895 8.895 8.899 -0.004 RESID 14 (G): N 113.215 113.215 108.427 4.788 RESID 14 (G): C 172.790 172.790 172.253 0.537 RESID 14 (G): CA 46.537 46.537 45.630 0.907 RESID 14 (G): H 8.287 8.287 8.250 0.037 RESID 15 (I): N 123.244 123.244 119.637 3.607 RESID 15 (I): HA 4.820 4.820 4.630 0.190 RESID 15 (I): C 175.417 175.417 174.406 1.011 RESID 15 (I): CA 59.303 59.303 59.127 0.176 RESID 15 (I): CB 41.796 41.796 40.087 1.709 RESID 15 (I): H 8.330 8.330 7.863 0.467 RESID 16 (I): N 127.640 127.640 128.792 -1.152 RESID 16 (I): HA 4.967 4.967 4.310 0.657 RESID 16 (I): C 173.248 173.248 173.843 -0.595 RESID 16 (I): CA 59.812 59.812 60.129 -0.317 RESID 16 (I): CB 41.723 41.723 39.347 2.376 RESID 16 (I): H 9.438 9.438 9.000 0.438 RESID 17 (A): N 127.760 127.760 130.775 -3.015 RESID 17 (A): HA 5.105 5.105 4.866 0.239 RESID 17 (A): C 177.510 177.510 175.658 1.852 RESID 17 (A): CA 51.445 51.445 50.286 1.159 RESID 17 (A): CB 22.161 22.161 22.484 -0.323 RESID 17 (A): H 8.968 8.968 8.693 0.275 RESID 18 (I): N 122.269 122.269 123.325 -1.056 RESID 18 (I): HA 4.591 4.591 4.323 0.268 RESID 18 (I): C 174.334 174.334 175.959 -1.625 RESID 18 (I): CA 60.656 60.656 61.193 -0.537 RESID 18 (I): CB 39.064 39.064 38.502 0.562 RESID 18 (I): H 8.665 8.665 8.658 0.007 RESID 19 (N): N 127.568 127.568 127.091 0.477 RESID 19 (N): HA 5.080 5.080 4.860 0.220 RESID 19 (N): C 174.784 174.784 175.049 -0.265 RESID 19 (N): CA 51.638 51.638 52.958 -1.320 RESID 19 (N): CB 39.591 39.591 39.084 0.507 RESID 19 (N): H 9.378 9.378 9.147 0.231 RESID 20 (E): N 121.587 121.587 123.568 -1.981 RESID 20 (E): HA 4.703 4.703 4.393 0.310 RESID 20 (E): C 176.152 176.152 175.523 0.629 RESID 20 (E): CA 55.891 55.891 56.981 -1.090 RESID 20 (E): CB 30.867 30.867 29.857 1.010 RESID 20 (E): H 9.046 9.046 7.984 1.062 RESID 21 (D): N 121.077 121.077 117.791 3.286 RESID 21 (D): HA 4.619 4.619 4.816 -0.197 RESID 21 (D): C 175.688 175.688 176.310 -0.622 RESID 21 (D): CA 55.512 55.512 54.359 1.153 RESID 21 (D): CB 40.476 40.476 41.607 -1.131 RESID 21 (D): H 8.724 8.724 8.158 0.566 RESID 22 (V): N 113.035 113.035 116.774 -3.739 RESID 22 (V): HA 4.318 4.318 4.436 -0.118 RESID 22 (V): C 173.445 173.445 175.728 -2.283 RESID 22 (V): CA 59.049 59.049 60.112 -1.063 RESID 22 (V): CB 34.022 34.022 32.687 1.335 RESID 22 (V): H 6.844 6.844 7.274 -0.430 RESID 23 (S): N 114.945 114.945 115.180 -0.235 RESID 23 (S): HA 4.735 4.735 4.522 0.213 RESID 23 (S): CA 53.765 53.765 60.611 -6.846 RESID 23 (S): CB 64.743 64.743 62.173 2.570 RESID 23 (S): H 8.046 8.046 8.493 -0.447 RESID 24 (P): HA 4.768 4.768 4.640 0.128 RESID 24 (P): C 174.807 174.807 175.779 -0.972 RESID 24 (P): CA 62.760 62.760 61.783 0.977 RESID 24 (P): CB 34.741 34.741 32.153 2.588 RESID 25 (A): N 120.415 120.415 128.765 -8.350 RESID 25 (A): HA 4.515 4.515 4.411 0.104 RESID 25 (A): C 175.790 175.790 177.314 -1.524 RESID 25 (A): CA 52.533 52.533 52.654 -0.121 RESID 25 (A): CB 20.582 20.582 19.186 1.397 RESID 25 (A): H 7.979 7.979 8.534 -0.555 RESID 26 (E): N 115.395 115.395 123.795 -8.400 RESID 26 (E): HA 5.039 5.039 5.164 -0.125 RESID 26 (E): C 174.619 174.619 174.938 -0.319 RESID 26 (E): CA 54.029 54.029 53.562 0.466 RESID 26 (E): CB 34.616 34.616 33.070 1.546 RESID 26 (E): H 7.851 7.851 8.203 -0.352 RESID 27 (L): N 124.661 124.661 122.392 2.269 RESID 27 (L): HA 5.026 5.026 4.906 0.120 RESID 27 (L): C 174.740 174.740 175.265 -0.525 RESID 27 (L): CA 53.781 53.781 54.258 -0.477 RESID 27 (L): CB 45.609 45.609 44.720 0.889 RESID 27 (L): H 8.898 8.898 9.300 -0.402 RESID 28 (T): N 121.731 121.731 124.461 -2.730 RESID 28 (T): HA 5.207 5.207 4.689 0.517 RESID 28 (T): C 172.661 172.661 173.312 -0.651 RESID 28 (T): CA 61.178 61.178 62.257 -1.079 RESID 28 (T): CB 71.422 71.422 69.269 2.152 RESID 28 (T): H 9.283 9.283 9.225 0.058 RESID 29 (W): N 128.950 128.950 131.261 -2.311 RESID 29 (W): HA 5.431 5.431 5.039 0.392 RESID 29 (W): C 173.939 173.939 174.267 -0.328 RESID 29 (W): CA 55.782 55.782 56.105 -0.323 RESID 29 (W): CB 32.177 32.177 30.397 1.780 RESID 29 (W): H 9.399 9.399 9.488 -0.089 RESID 30 (R): N 126.402 126.402 130.998 -4.596 RESID 30 (R): HA 4.829 4.829 4.385 0.444 RESID 30 (R): C 174.751 174.751 175.598 -0.847 RESID 30 (R): CA 53.389 53.389 54.030 -0.641 RESID 30 (R): CB 33.818 33.818 33.083 0.735 RESID 30 (R): H 7.613 7.613 9.162 -1.549 RESID 31 (S): N 118.353 118.353 122.049 -3.696 RESID 31 (S): HA 4.138 4.138 3.748 0.390 RESID 31 (S): C 176.426 176.426 175.089 1.337 RESID 31 (S): CA 58.013 58.013 59.272 -1.259 RESID 31 (S): CB 64.081 64.081 63.520 0.561 RESID 31 (S): H 8.086 8.086 8.387 -0.301 RESID 32 (T): N 119.213 119.213 117.041 2.172 RESID 32 (T): HA 3.856 3.856 4.217 -0.361 RESID 32 (T): C 175.664 175.664 175.463 0.201 RESID 32 (T): CA 66.142 66.142 64.693 1.449 RESID 32 (T): CB 68.446 68.446 68.817 -0.371 RESID 32 (T): H 8.556 8.556 8.443 0.113 RESID 33 (D): N 117.260 117.260 120.226 -2.966 RESID 33 (D): HA 4.627 4.627 4.627 0.000 RESID 33 (D): C 177.098 177.098 177.017 0.081 RESID 33 (D): CA 54.367 54.367 54.961 -0.594 RESID 33 (D): H 8.236 8.236 7.804 0.432 RESID 34 (G): N 109.136 109.136 107.646 1.490 RESID 34 (G): C 173.778 173.778 174.547 -0.769 RESID 34 (G): CA 45.399 45.399 45.060 0.339 RESID 34 (G): H 7.935 7.935 7.746 0.189 RESID 35 (D): N 117.913 117.913 119.677 -1.764 RESID 35 (D): HA 4.530 4.530 4.647 -0.117 RESID 35 (D): C 175.403 175.403 175.390 0.013 RESID 35 (D): CA 54.811 54.811 55.051 -0.240 RESID 35 (D): CB 41.042 41.042 41.928 -0.886 RESID 35 (D): H 8.271 8.271 8.106 0.165 RESID 36 (K): N 120.335 120.335 119.282 1.053 RESID 36 (K): HA 4.907 4.907 4.743 0.164 RESID 36 (K): C 174.651 174.651 174.051 0.600 RESID 36 (K): CA 55.407 55.407 55.358 0.049 RESID 36 (K): CB 35.834 35.834 35.799 0.035 RESID 36 (K): H 7.769 7.769 7.780 -0.011 RESID 37 (V): N 121.484 121.484 122.582 -1.098 RESID 37 (V): HA 5.315 5.315 5.113 0.202 RESID 37 (V): C 175.069 175.069 174.881 0.188 RESID 37 (V): CA 60.098 60.098 59.884 0.214 RESID 37 (V): CB 36.058 36.058 35.234 0.823 RESID 37 (V): H 8.582 8.582 8.687 -0.105 RESID 38 (H): N 125.660 125.660 126.055 -0.395 RESID 38 (H): HA 5.084 5.084 4.947 0.137 RESID 38 (H): C 173.268 173.268 173.171 0.097 RESID 38 (H): CA 56.068 56.068 56.027 0.041 RESID 38 (H): CB 34.088 34.088 33.350 0.738 RESID 38 (H): H 9.621 9.621 9.097 0.524 RESID 39 (T): N 124.752 124.752 122.887 1.865 RESID 39 (T): HA 5.139 5.139 5.230 -0.091 RESID 39 (T): C 173.208 173.208 173.172 0.036 RESID 39 (T): CA 61.518 61.518 61.215 0.303 RESID 39 (T): CB 70.665 70.665 70.380 0.285 RESID 39 (T): H 8.527 8.527 8.025 0.502 RESID 40 (V): N 126.002 126.002 124.721 1.281 RESID 40 (V): HA 3.924 3.924 4.309 -0.385 RESID 40 (V): C 174.731 174.731 174.336 0.395 RESID 40 (V): CA 60.350 60.350 60.463 -0.113 RESID 40 (V): CB 34.365 34.365 36.429 -2.064 RESID 40 (V): H 9.388 9.388 9.116 0.272 RESID 41 (V): N 129.872 129.872 127.662 2.210 RESID 41 (V): HA 3.984 3.984 4.282 -0.298 RESID 41 (V): C 179.410 179.410 176.285 3.125 RESID 41 (V): CA 63.616 63.616 62.273 1.343 RESID 41 (V): CB 30.988 30.988 31.483 -0.495 RESID 41 (V): H 9.054 9.054 8.737 0.317 RESID 42 (L): N 130.076 130.076 128.985 1.091 RESID 42 (L): HA 3.954 3.954 4.185 -0.231 RESID 42 (L): C 176.121 176.121 178.327 -2.206 RESID 42 (L): CA 58.622 58.622 56.985 1.637 RESID 42 (L): CB 40.823 40.823 40.343 0.480 RESID 42 (L): H 9.193 9.193 8.256 0.937 RESID 43 (S): N 109.703 109.703 111.787 -2.084 RESID 43 (S): HA 3.944 3.944 2.364 1.580 RESID 43 (S): C 175.455 175.455 175.371 0.084 RESID 43 (S): CA 59.442 59.442 59.849 -0.407 RESID 43 (S): CB 61.299 61.299 62.600 -1.301 RESID 43 (S): H 6.961 6.961 8.138 -1.177 RESID 44 (T): N 110.409 110.409 111.798 -1.389 RESID 44 (T): HA 4.519 4.519 4.245 0.274 RESID 44 (T): C 173.493 173.493 175.583 -2.090 RESID 44 (T): CA 62.076 62.076 62.383 -0.307 RESID 44 (T): CB 69.788 69.788 70.325 -0.537 RESID 44 (T): H 7.657 7.657 7.590 0.067 RESID 45 (I): N 120.972 120.972 124.896 -3.924 RESID 45 (I): HA 4.325 4.325 3.999 0.326 RESID 45 (I): C 173.882 173.882 176.093 -2.211 RESID 45 (I): CA 58.040 58.040 61.433 -3.393 RESID 45 (I): CB 36.500 36.500 35.471 1.029 RESID 45 (I): H 7.089 7.089 7.726 -0.637 RESID 46 (D): N 126.759 126.759 128.038 -1.279 RESID 46 (D): HA 4.662 4.662 4.391 0.271 RESID 46 (D): C 175.424 175.424 175.440 -0.016 RESID 46 (D): CA 55.017 55.017 56.429 -1.413 RESID 46 (D): CB 44.583 44.583 41.821 2.762 RESID 46 (D): H 9.372 9.372 8.364 1.008 RESID 47 (K): N 111.663 111.663 112.941 -1.278 RESID 47 (K): HA 4.753 4.753 4.471 0.282 RESID 47 (K): C 172.574 172.574 173.724 -1.150 RESID 47 (K): CA 54.615 54.615 55.383 -0.767 RESID 47 (K): CB 36.196 36.196 33.925 2.271 RESID 47 (K): H 7.522 7.522 7.574 -0.052 RESID 48 (L): N 123.295 123.295 120.298 2.997 RESID 48 (L): HA 5.143 5.143 4.987 0.156 RESID 48 (L): C 174.770 174.770 176.346 -1.576 RESID 48 (L): CA 52.936 52.936 54.055 -1.119 RESID 48 (L): CB 45.580 45.580 44.617 0.963 RESID 48 (L): H 8.938 8.938 8.427 0.511 RESID 49 (Q): N 120.979 120.979 119.994 0.985 RESID 49 (Q): HA 5.512 5.512 4.615 0.897 RESID 49 (Q): C 174.626 174.626 173.955 0.671 RESID 49 (Q): CA 53.631 53.631 55.251 -1.620 RESID 49 (Q): CB 34.089 34.089 33.195 0.894 RESID 49 (Q): H 9.246 9.246 8.657 0.589 RESID 50 (A): N 122.440 122.440 125.224 -2.784 RESID 50 (A): HA 5.808 5.808 4.857 0.951 RESID 50 (A): C 177.277 177.277 176.529 0.748 RESID 50 (A): CA 50.621 50.621 51.059 -0.438 RESID 50 (A): CB 24.523 24.523 21.503 3.020 RESID 50 (A): H 9.365 9.365 8.277 1.088 RESID 51 (T): N 114.289 114.289 117.573 -3.284 RESID 51 (T): HA 4.615 4.615 4.326 0.289 RESID 51 (T): CA 59.197 59.197 61.111 -1.914 RESID 51 (T): CB 67.937 67.937 68.234 -0.297 RESID 51 (T): H 8.368 8.368 8.295 0.073 RESID 52 (P): HA 4.531 4.531 4.267 0.264 RESID 52 (P): C 178.380 178.380 177.809 0.571 RESID 52 (P): CA 62.375 62.375 62.798 -0.423 RESID 52 (P): CB 32.640 32.640 32.184 0.456 RESID 53 (A): N 126.235 126.235 122.438 3.797 RESID 53 (A): HA 4.030 4.030 4.086 -0.056 RESID 53 (A): C 177.700 177.700 179.105 -1.405 RESID 53 (A): CA 54.795 54.795 54.403 0.392 RESID 53 (A): CB 18.019 18.019 18.676 -0.657 RESID 53 (A): H 9.122 9.122 8.457 0.665 RESID 54 (S): N 107.216 107.216 110.903 -3.687 RESID 54 (S): HA 4.238 4.238 4.448 -0.210 RESID 54 (S): C 174.957 174.957 174.371 0.586 RESID 54 (S): CA 58.260 58.260 59.397 -1.137 RESID 54 (S): CB 63.120 63.120 63.483 -0.363 RESID 54 (S): H 7.620 7.620 7.931 -0.311 RESID 55 (S): N 117.523 117.523 117.601 -0.078 RESID 55 (S): HA 4.469 4.469 4.542 -0.073 RESID 55 (S): C 174.952 174.952 174.348 0.604 RESID 55 (S): CA 57.500 57.500 58.336 -0.836 RESID 55 (S): CB 63.801 63.801 63.639 0.161 RESID 55 (S): H 7.676 7.676 7.878 -0.202 RESID 56 (E): N 124.557 124.557 125.159 -0.602 RESID 56 (E): HA 4.179 4.179 4.040 0.139 RESID 56 (E): C 177.924 177.924 176.358 1.566 RESID 56 (E): CA 57.661 57.661 58.439 -0.778 RESID 56 (E): CB 29.829 29.829 29.981 -0.152 RESID 56 (E): H 8.844 8.844 8.756 0.088 RESID 57 (K): N 119.220 119.220 119.171 0.049 RESID 57 (K): HA 4.296 4.296 4.356 -0.060 RESID 57 (K): C 175.667 175.667 175.644 0.023 RESID 57 (K): CA 55.855 55.855 55.604 0.251 RESID 57 (K): CB 33.855 33.855 33.002 0.853 RESID 57 (K): H 8.259 8.259 7.834 0.425 RESID 58 (M): N 123.270 123.270 124.809 -1.539 RESID 58 (M): HA 4.288 4.288 4.608 -0.320 RESID 58 (M): C 174.107 174.107 175.579 -1.472 RESID 58 (M): CA 55.067 55.067 55.135 -0.068 RESID 58 (M): CB 35.381 35.381 32.422 2.959 RESID 58 (M): H 8.811 8.811 8.869 -0.058 RESID 59 (M): N 120.490 120.490 122.534 -2.044 RESID 59 (M): HA 5.873 5.873 5.289 0.584 RESID 59 (M): C 174.459 174.459 174.194 0.265 RESID 59 (M): CA 54.903 54.903 55.199 -0.296 RESID 59 (M): CB 39.231 39.231 37.227 2.004 RESID 59 (M): H 8.395 8.395 9.389 -0.994 RESID 60 (L): N 118.105 118.105 122.851 -4.746 RESID 60 (L): HA 5.664 5.664 4.952 0.712 RESID 60 (L): C 175.664 175.664 175.461 0.203 RESID 60 (L): CA 53.128 53.128 53.918 -0.790 RESID 60 (L): CB 47.435 47.435 44.767 2.668 RESID 60 (L): H 9.103 9.103 8.939 0.164 RESID 61 (R): N 120.757 120.757 121.303 -0.546 RESID 61 (R): HA 5.458 5.458 5.082 0.376 RESID 61 (R): C 173.515 173.515 174.449 -0.934 RESID 61 (R): CA 54.724 54.724 54.739 -0.015 RESID 61 (R): CB 35.132 35.132 33.180 1.952 RESID 61 (R): H 9.287 9.287 8.559 0.728 RESID 62 (L): N 127.139 127.139 123.332 3.807 RESID 62 (L): HA 5.029 5.029 4.850 0.179 RESID 62 (L): C 175.440 175.440 175.058 0.382 RESID 62 (L): CA 54.400 54.400 53.435 0.965 RESID 62 (L): CB 43.103 43.103 45.180 -2.077 RESID 62 (L): H 9.307 9.307 8.922 0.385 RESID 63 (I): N 123.292 123.292 125.986 -2.694 RESID 63 (I): HA 4.588 4.588 4.239 0.349 RESID 63 (I): C 176.319 176.319 175.533 0.786 RESID 63 (I): CA 59.387 59.387 59.543 -0.156 RESID 63 (I): CB 38.121 38.121 37.914 0.207 RESID 63 (I): H 8.891 8.891 9.110 -0.219 RESID 64 (G): N 115.565 115.565 115.235 0.330 RESID 64 (G): C 172.551 172.551 172.649 -0.098 RESID 64 (G): CA 45.429 45.429 43.393 2.036 RESID 64 (G): H 9.356 9.356 8.310 1.046 RESID 65 (K): N 119.442 119.442 118.860 0.582 RESID 65 (K): HA 4.295 4.295 4.301 -0.006 RESID 65 (K): C 176.205 176.205 177.577 -1.372 RESID 65 (K): CA 56.588 56.588 55.343 1.245 RESID 65 (K): CB 34.353 34.353 32.953 1.400 RESID 65 (K): H 8.361 8.361 8.266 0.095 RESID 66 (V): N 122.131 122.131 123.600 -1.469 RESID 66 (V): HA 4.086 4.086 3.932 0.154 RESID 66 (V): C 175.265 175.265 174.958 0.307 RESID 66 (V): CA 62.063 62.063 63.038 -0.975 RESID 66 (V): CB 33.264 33.264 31.977 1.287 RESID 66 (V): H 8.637 8.637 8.564 0.073 RESID 67 (D): N 125.510 125.510 116.883 8.627 RESID 67 (D): HA 4.727 4.727 4.327 0.400 RESID 67 (D): C 176.708 176.708 175.065 1.643 RESID 67 (D): CA 53.140 53.140 55.981 -2.841 RESID 67 (D): CB 40.930 40.930 41.202 -0.272 RESID 67 (D): H 8.460 8.460 7.839 0.621 RESID 68 (E): N 124.449 124.449 118.268 6.181 RESID 68 (E): HA 4.088 4.088 4.411 -0.323 RESID 68 (E): C 177.451 177.451 177.251 0.200 RESID 68 (E): CA 57.855 57.855 57.876 -0.021 RESID 68 (E): CB 29.677 29.677 30.251 -0.574 RESID 68 (E): H 8.752 8.752 8.555 0.198 RESID 69 (S): N 115.515 115.515 114.318 1.197 RESID 69 (S): HA 4.329 4.329 4.458 -0.129 RESID 69 (S): C 175.277 175.277 175.083 0.194 RESID 69 (S): CA 60.139 60.139 59.533 0.606 RESID 69 (S): CB 63.223 63.223 63.345 -0.122 RESID 69 (S): H 8.497 8.497 8.156 0.341 RESID 70 (K): N 121.733 121.733 121.389 0.344 RESID 70 (K): HA 4.410 4.410 4.206 0.204 RESID 70 (K): C 177.124 177.124 176.479 0.645 RESID 70 (K): CA 55.324 55.324 56.687 -1.363 RESID 70 (K): H 7.689 7.689 8.139 -0.450 RESID 71 (K): N 121.012 121.012 120.225 0.787 RESID 71 (K): HA 4.407 4.407 4.122 0.285 RESID 71 (K): C 176.175 176.175 177.400 -1.225 RESID 71 (K): CA 56.612 56.612 57.038 -0.426 RESID 71 (K): H 7.750 7.750 8.006 -0.256 RESID 72 (R): N 122.064 122.064 125.635 -3.571 RESID 72 (R): HA 4.601 4.601 4.154 0.447 RESID 72 (R): C 175.228 175.228 175.731 -0.503 RESID 72 (R): CA 54.929 54.929 56.907 -1.978 RESID 72 (R): CB 32.325 32.325 30.866 1.459 RESID 72 (R): H 8.420 8.420 8.450 -0.030 RESID 73 (K): N 121.217 121.217 118.286 2.931 RESID 73 (K): HA 4.933 4.933 4.496 0.437 RESID 73 (K): C 177.010 177.010 176.324 0.686 RESID 73 (K): CA 55.205 55.205 54.880 0.325 RESID 73 (K): CB 34.680 34.680 33.616 1.064 RESID 73 (K): H 8.401 8.401 8.257 0.144 RESID 74 (D): N 122.025 122.025 121.754 0.271 RESID 74 (D): HA 4.710 4.710 4.811 -0.101 RESID 74 (D): C 177.475 177.475 176.351 1.124 RESID 74 (D): CA 52.756 52.756 53.510 -0.754 RESID 74 (D): CB 41.022 41.022 39.747 1.275 RESID 74 (D): H 8.582 8.582 8.432 0.150 RESID 75 (N): N 116.228 116.228 117.693 -1.465 RESID 75 (N): HA 4.536 4.536 4.375 0.161 RESID 75 (N): C 175.999 175.999 175.627 0.372 RESID 75 (N): CA 54.853 54.853 55.597 -0.744 RESID 75 (N): CB 38.132 38.132 37.219 0.913 RESID 75 (N): H 8.433 8.433 8.252 0.181 RESID 76 (E): N 118.958 118.958 120.615 -1.657 RESID 76 (E): HA 4.381 4.381 4.423 -0.042 RESID 76 (E): C 176.556 176.556 176.912 -0.356 RESID 76 (E): CA 56.163 56.163 57.717 -1.554 RESID 76 (E): H 8.162 8.162 8.071 0.091 RESID 77 (G): N 108.062 108.062 106.258 1.804 RESID 77 (G): C 174.247 174.247 172.906 1.341 RESID 77 (G): CA 45.210 45.210 44.663 0.547 RESID 77 (G): H 8.106 8.106 7.950 0.156 RESID 78 (N): N 119.929 119.929 118.953 0.976 RESID 78 (N): HA 4.746 4.746 4.772 -0.026 RESID 78 (N): C 175.035 175.035 174.947 0.088 RESID 78 (N): CA 52.795 52.795 52.468 0.327 RESID 78 (N): CB 38.945 38.945 38.821 0.124 RESID 78 (N): H 8.569 8.569 8.221 0.348 RESID 79 (E): N 121.658 121.658 125.375 -3.717 RESID 79 (E): HA 4.481 4.481 4.562 -0.081 RESID 79 (E): C 176.302 176.302 176.131 0.171 RESID 79 (E): CA 56.662 56.662 57.742 -1.081 RESID 79 (E): CB 30.643 30.643 29.744 0.899 RESID 79 (E): H 8.691 8.691 8.668 0.023 RESID 80 (V): N 123.997 123.997 120.274 3.723 RESID 80 (V): HA 4.255 4.255 4.538 -0.283 RESID 80 (V): C 175.544 175.544 174.040 1.504 RESID 80 (V): CA 61.293 61.293 60.320 0.973 RESID 80 (V): CB 33.543 33.543 34.217 -0.673 RESID 80 (V): H 8.581 8.581 8.193 0.388 RESID 81 (V): N 126.545 126.545 118.808 7.737 RESID 81 (V): HA 4.426 4.426 4.482 -0.056 RESID 81 (V): CA 59.551 59.551 60.030 -0.479 RESID 81 (V): CB 32.894 32.894 32.415 0.479 RESID 81 (V): H 8.407 8.407 8.147 0.260 RESID 82 (P): HA 4.432 4.432 4.433 -0.001 RESID 82 (P): C 176.036 176.036 176.530 -0.494 RESID 82 (P): CA 62.565 62.565 64.228 -1.663 RESID 83 (K): N 121.727 121.727 118.798 2.929 RESID 83 (K): HA 4.551 4.551 4.625 -0.074 RESID 83 (K): CA 53.779 53.779 53.594 0.185 RESID 83 (K): H 8.316 8.316 7.636 0.680 RESID 84 (P): HA 4.293 4.293 4.425 -0.132 RESID 84 (P): C 176.883 176.883 175.960 0.923 RESID 84 (P): CA 62.476 62.476 62.495 -0.019 RESID 84 (P): CB 32.441 32.441 32.710 -0.269 RESID 85 (Q): N 121.423 121.423 120.647 0.776 RESID 85 (Q): HA 4.145 4.145 4.135 0.010 RESID 85 (Q): C 175.026 175.026 175.484 -0.458 RESID 85 (Q): CA 56.041 56.041 56.711 -0.670 RESID 85 (Q): CB 29.809 29.809 28.565 1.244 RESID 85 (Q): H 8.471 8.471 8.501 -0.030 RESID 86 (R): N 120.972 120.972 122.830 -1.858 RESID 86 (R): HA 5.187 5.187 4.953 0.234 RESID 86 (R): C 175.091 175.091 174.493 0.598 RESID 86 (R): CA 54.392 54.392 53.925 0.467 RESID 86 (R): CB 33.428 33.428 33.768 -0.340 RESID 86 (R): H 8.265 8.265 8.041 0.224 RESID 87 (H): N 120.390 120.390 118.119 2.271 RESID 87 (H): HA 4.745 4.745 4.789 -0.044 RESID 87 (H): C 173.730 173.730 173.839 -0.109 RESID 87 (H): CA 54.207 54.207 54.733 -0.526 RESID 87 (H): CB 33.597 33.597 32.728 0.869 RESID 87 (H): H 8.590 8.590 8.824 -0.234 RESID 88 (M): N 126.611 126.611 121.171 5.440 RESID 88 (M): HA 5.320 5.320 4.537 0.783 RESID 88 (M): C 173.520 173.520 173.972 -0.452 RESID 88 (M): CA 54.782 54.782 54.708 0.075 RESID 88 (M): CB 35.451 35.451 33.622 1.829 RESID 88 (M): H 8.716 8.716 8.542 0.174 RESID 89 (F): N 122.328 122.328 125.838 -3.510 RESID 89 (F): HA 5.210 5.210 5.312 -0.102 RESID 89 (F): C 174.448 174.448 175.473 -1.025 RESID 89 (F): CA 56.452 56.452 55.861 0.591 RESID 89 (F): CB 44.088 44.088 41.824 2.264 RESID 89 (F): H 8.989 8.989 8.827 0.162 RESID 90 (S): N 116.094 116.094 117.558 -1.464 RESID 90 (S): HA 5.681 5.681 4.947 0.734 RESID 90 (S): C 173.094 173.094 173.172 -0.078 RESID 90 (S): CA 56.645 56.645 57.979 -1.334 RESID 90 (S): CB 64.824 64.824 64.847 -0.023 RESID 90 (S): H 8.680 8.680 8.586 0.094 RESID 91 (F): N 120.812 120.812 122.582 -1.770 RESID 91 (F): HA 4.894 4.894 4.807 0.087 RESID 91 (F): C 174.500 174.500 175.343 -0.843 RESID 91 (F): CA 57.402 57.402 57.511 -0.109 RESID 91 (F): CB 43.327 43.327 41.372 1.955 RESID 91 (F): H 9.050 9.050 8.450 0.600 RESID 92 (N): N 115.876 115.876 118.896 -3.020 RESID 92 (N): HA 5.102 5.102 4.776 0.326 RESID 92 (N): C 174.901 174.901 174.424 0.477 RESID 92 (N): CA 52.207 52.207 53.920 -1.713 RESID 92 (N): CB 39.864 39.864 40.288 -0.424 RESID 92 (N): H 9.135 9.135 8.709 0.426 RESID 93 (N): N 118.335 118.335 117.832 0.503 RESID 93 (N): HA 4.901 4.901 4.886 0.015 RESID 93 (N): C 174.579 174.579 175.971 -1.392 RESID 93 (N): CA 53.028 53.028 52.217 0.812 RESID 93 (N): CB 41.802 41.802 40.707 1.095 RESID 93 (N): H 7.271 7.271 8.213 -0.943 RESID 94 (R): N 129.027 129.027 123.685 5.342 RESID 94 (R): HA 3.865 3.865 4.375 -0.510 RESID 94 (R): C 176.782 176.782 177.596 -0.814 RESID 94 (R): CA 59.051 59.051 58.640 0.411 RESID 94 (R): H 9.334 9.334 8.822 0.512 RESID 95 (T): N 115.756 115.756 117.834 -2.078 RESID 95 (T): HA 4.028 4.028 4.109 -0.081 RESID 95 (T): C 176.742 176.742 176.622 0.120 RESID 95 (T): CA 66.325 66.325 65.795 0.530 RESID 95 (T): CB 68.281 68.281 68.272 0.009 RESID 95 (T): H 8.000 8.000 7.880 0.120 RESID 96 (V): N 121.852 121.852 122.653 -0.801 RESID 96 (V): HA 3.796 3.796 3.854 -0.058 RESID 96 (V): C 177.587 177.587 177.392 0.195 RESID 96 (V): CA 65.958 65.958 65.881 0.077 RESID 96 (V): CB 32.027 32.027 31.322 0.705 RESID 96 (V): H 7.609 7.609 8.225 -0.616 RESID 97 (M): N 117.469 117.469 118.600 -1.131 RESID 97 (M): HA 2.337 2.337 4.297 -1.960 RESID 97 (M): C 177.257 177.257 177.438 -0.181 RESID 97 (M): H 7.337 7.337 7.805 -0.468 RESID 98 (D): N 118.162 118.162 119.569 -1.407 RESID 98 (D): HA 4.316 4.316 4.370 -0.054 RESID 98 (D): C 178.771 178.771 178.830 -0.059 RESID 98 (D): CA 57.554 57.554 57.914 -0.360 RESID 98 (D): CB 39.779 39.779 40.461 -0.682 RESID 98 (D): H 8.729 8.729 7.789 0.940 RESID 99 (N): N 120.303 120.303 117.917 2.386 RESID 99 (N): HA 4.469 4.469 4.647 -0.178 RESID 99 (N): C 178.220 178.220 177.335 0.885 RESID 99 (N): CA 56.094 56.094 55.873 0.221 RESID 99 (N): CB 38.372 38.372 38.922 -0.550 RESID 99 (N): H 8.104 8.104 7.844 0.260 RESID 100 (I): N 121.160 121.160 121.801 -0.641 RESID 100 (I): HA 3.646 3.646 3.886 -0.240 RESID 100 (I): C 177.361 177.361 177.731 -0.370 RESID 100 (I): CA 62.746 62.746 64.533 -1.787 RESID 100 (I): CB 35.702 35.702 37.551 -1.849 RESID 100 (I): H 8.020 8.020 8.673 -0.653 RESID 101 (K): N 120.747 120.747 120.409 0.338 RESID 101 (K): HA 3.684 3.684 3.889 -0.205 RESID 101 (K): C 177.127 177.127 178.989 -1.862 RESID 101 (K): CA 60.160 60.160 60.248 -0.088 RESID 101 (K): CB 32.997 32.997 32.480 0.517 RESID 101 (K): H 8.907 8.907 8.445 0.462 RESID 102 (M): N 116.126 116.126 115.550 0.576 RESID 102 (M): HA 4.245 4.245 4.521 -0.276 RESID 102 (M): C 178.941 178.941 178.402 0.539 RESID 102 (M): CA 58.367 58.367 58.393 -0.026 RESID 102 (M): CB 32.055 32.055 31.940 0.115 RESID 102 (M): H 8.002 8.002 7.692 0.310 RESID 103 (T): N 117.988 117.988 117.567 0.421 RESID 103 (T): HA 3.861 3.861 4.061 -0.200 RESID 103 (T): C 176.493 176.493 176.627 -0.134 RESID 103 (T): CA 66.168 66.168 66.638 -0.469 RESID 103 (T): CB 67.923 67.923 68.940 -1.017 RESID 103 (T): H 7.694 7.694 7.622 0.072 RESID 104 (L): N 119.248 119.248 121.719 -2.471 RESID 104 (L): HA 3.880 3.880 4.044 -0.164 RESID 104 (L): C 178.072 178.072 178.401 -0.329 RESID 104 (L): CA 58.046 58.046 58.460 -0.414 RESID 104 (L): CB 42.894 42.894 41.648 1.246 RESID 104 (L): H 8.530 8.530 8.690 -0.160 RESID 105 (Q): N 119.071 119.071 117.169 1.902 RESID 105 (Q): HA 3.968 3.968 3.871 0.097 RESID 105 (Q): C 178.675 178.675 178.338 0.337 RESID 105 (Q): CA 59.073 59.073 58.773 0.300 RESID 105 (Q): CB 27.968 27.968 27.774 0.194 RESID 105 (Q): H 8.623 8.623 7.988 0.635 RESID 106 (Q): N 117.946 117.946 118.922 -0.976 RESID 106 (Q): HA 4.039 4.039 4.099 -0.060 RESID 106 (Q): C 178.677 178.677 178.463 0.214 RESID 106 (Q): CA 58.715 58.715 58.146 0.569 RESID 106 (Q): CB 28.464 28.464 28.323 0.141 RESID 106 (Q): H 7.581 7.581 7.689 -0.108 RESID 107 (I): N 120.013 120.013 119.102 0.911 RESID 107 (I): HA 3.465 3.465 3.663 -0.198 RESID 107 (I): C 177.586 177.586 177.672 -0.086 RESID 107 (I): CA 65.482 65.482 64.252 1.230 RESID 107 (I): CB 39.139 39.139 38.208 0.931 RESID 107 (I): H 7.801 7.801 8.053 -0.252 RESID 108 (I): N 117.686 117.686 120.970 -3.284 RESID 108 (I): HA 3.784 3.784 3.883 -0.099 RESID 108 (I): C 179.171 179.171 178.874 0.297 RESID 108 (I): CA 65.603 65.603 63.613 1.990 RESID 108 (I): CB 38.241 38.241 36.578 1.663 RESID 108 (I): H 8.734 8.734 8.043 0.691 RESID 109 (S): N 114.198 114.198 114.925 -0.727 RESID 109 (S): HA 4.214 4.214 4.152 0.062 RESID 109 (S): C 176.381 176.381 176.614 -0.233 RESID 109 (S): CA 61.564 61.564 61.347 0.217 RESID 109 (S): CB 62.831 62.831 62.696 0.135 RESID 109 (S): H 7.881 7.881 8.187 -0.306 RESID 110 (R): N 121.010 121.010 120.707 0.303 RESID 110 (R): HA 4.137 4.137 3.878 0.259 RESID 110 (R): C 178.636 178.636 177.964 0.672 RESID 110 (R): CA 58.376 58.376 58.879 -0.503 RESID 110 (R): CB 29.850 29.850 29.828 0.022 RESID 110 (R): H 7.550 7.550 7.482 0.068 RESID 111 (Y): N 117.243 117.243 114.808 2.435 RESID 111 (Y): HA 4.795 4.795 4.565 0.230 RESID 111 (Y): C 176.218 176.218 177.201 -0.983 RESID 111 (Y): CA 57.574 57.574 59.444 -1.870 RESID 111 (Y): CB 37.492 37.492 38.610 -1.118 RESID 111 (Y): H 7.496 7.496 7.430 0.066 RESID 112 (K): N 121.040 121.040 120.087 0.953 RESID 112 (K): HA 4.334 4.334 4.106 0.228 RESID 112 (K): C 177.437 177.437 179.385 -1.948 RESID 112 (K): CA 57.630 57.630 58.151 -0.521 RESID 112 (K): CB 32.590 32.590 31.655 0.935 RESID 112 (K): H 7.755 7.755 7.274 0.481 RESID 113 (D): N 120.593 120.593 119.870 0.723 RESID 113 (D): HA 4.637 4.637 4.408 0.229 RESID 113 (D): C 176.587 176.587 177.590 -1.003 RESID 113 (D): CB 41.093 41.093 40.463 0.630 RESID 113 (D): H 8.246 8.246 8.307 -0.061 RESID 114 (A): N 123.721 123.721 120.717 3.004 RESID 114 (A): HA 4.349 4.349 4.224 0.125 RESID 114 (A): C 178.004 178.004 177.952 0.052 RESID 114 (A): CA 52.886 52.886 52.944 -0.058 RESID 114 (A): CB 19.265 19.265 19.163 0.102 RESID 114 (A): H 8.038 8.038 8.173 -0.135 N HA C CA CB H RESID 3 (H): ----- -0.386 -0.004 1.378 2.432 ----- RESID 4 (S): 0.314 0.562 0.979 -0.918 0.845 0.292 RESID 5 (G): -1.246 ----- -0.800 1.252 ----- -0.355 RESID 6 (A): 3.051 0.015 1.249 1.645 -0.815 0.378 RESID 7 (A): -5.489 0.053 0.764 2.191 2.389 0.033 RESID 8 (I): 6.686 -0.025 0.347 1.622 0.716 1.167 RESID 9 (F): 3.264 -0.237 -1.059 0.270 -1.502 -0.678 RESID 10 (E): -0.822 -0.403 -0.097 -0.367 -1.404 -0.329 RESID 11 (K): -6.013 -0.536 0.558 0.758 -1.270 -0.413 RESID 12 (V): 1.856 0.044 0.151 1.030 0.498 0.693 RESID 13 (S): -2.083 -0.026 0.800 -0.070 -0.251 -0.004 RESID 14 (G): 4.788 ----- 0.537 0.907 ----- 0.037 RESID 15 (I): 3.607 0.190 1.011 0.176 1.709 0.467 RESID 16 (I): -1.152 0.657 -0.595 -0.317 2.376 0.438 RESID 17 (A): -3.015 0.239 1.852 1.159 -0.323 0.275 RESID 18 (I): -1.056 0.268 -1.625 -0.537 0.562 0.007 RESID 19 (N): 0.477 0.220 -0.265 -1.320 0.507 0.231 RESID 20 (E): -1.981 0.310 0.629 -1.090 1.010 1.062 RESID 21 (D): 3.286 -0.197 -0.622 1.153 -1.131 0.566 RESID 22 (V): -3.739 -0.118 -2.283 -1.063 1.335 -0.430 RESID 23 (S): -0.235 0.213 ----- -6.846 2.570 -0.447 RESID 24 (P): ----- 0.128 -0.972 0.977 2.588 ----- RESID 25 (A): -8.350 0.104 -1.524 -0.121 1.397 -0.555 RESID 26 (E): -8.400 -0.125 -0.319 0.466 1.546 -0.352 RESID 27 (L): 2.269 0.120 -0.525 -0.477 0.889 -0.402 RESID 28 (T): -2.730 0.517 -0.651 -1.079 2.152 0.058 RESID 29 (W): -2.311 0.392 -0.328 -0.323 1.780 -0.089 RESID 30 (R): -4.596 0.444 -0.847 -0.641 0.735 -1.549 RESID 31 (S): -3.696 0.390 1.337 -1.259 0.561 -0.301 RESID 32 (T): 2.172 -0.361 0.201 1.449 -0.371 0.113 RESID 33 (D): -2.966 0.000 0.081 -0.594 ----- 0.432 RESID 34 (G): 1.490 ----- -0.769 0.339 ----- 0.189 RESID 35 (D): -1.764 -0.117 0.013 -0.240 -0.886 0.165 RESID 36 (K): 1.053 0.164 0.600 0.049 0.035 -0.011 RESID 37 (V): -1.098 0.202 0.188 0.214 0.823 -0.105 RESID 38 (H): -0.395 0.137 0.097 0.041 0.738 0.524 RESID 39 (T): 1.865 -0.091 0.036 0.303 0.285 0.502 RESID 40 (V): 1.281 -0.385 0.395 -0.113 -2.064 0.272 RESID 41 (V): 2.210 -0.298 3.125 1.343 -0.495 0.317 RESID 42 (L): 1.091 -0.231 -2.206 1.637 0.480 0.937 RESID 43 (S): -2.084 1.580 0.084 -0.407 -1.301 -1.177 RESID 44 (T): -1.389 0.274 -2.090 -0.307 -0.537 0.067 RESID 45 (I): -3.924 0.326 -2.211 -3.393 1.029 -0.637 RESID 46 (D): -1.279 0.271 -0.016 -1.413 2.762 1.008 RESID 47 (K): -1.278 0.282 -1.150 -0.767 2.271 -0.052 RESID 48 (L): 2.997 0.156 -1.576 -1.119 0.963 0.511 RESID 49 (Q): 0.985 0.897 0.671 -1.620 0.894 0.589 RESID 50 (A): -2.784 0.951 0.748 -0.438 3.020 1.088 RESID 51 (T): -3.284 0.289 ----- -1.914 -0.297 0.073 RESID 52 (P): ----- 0.264 0.571 -0.423 0.456 ----- RESID 53 (A): 3.797 -0.056 -1.405 0.392 -0.657 0.665 RESID 54 (S): -3.687 -0.210 0.586 -1.137 -0.363 -0.311 RESID 55 (S): -0.078 -0.073 0.604 -0.836 0.161 -0.202 RESID 56 (E): -0.602 0.139 1.566 -0.778 -0.152 0.088 RESID 57 (K): 0.049 -0.060 0.023 0.251 0.853 0.425 RESID 58 (M): -1.539 -0.320 -1.472 -0.068 2.959 -0.058 RESID 59 (M): -2.044 0.584 0.265 -0.296 2.004 -0.994 RESID 60 (L): -4.746 0.712 0.203 -0.790 2.668 0.164 RESID 61 (R): -0.546 0.376 -0.934 -0.015 1.952 0.728 RESID 62 (L): 3.807 0.179 0.382 0.965 -2.077 0.385 RESID 63 (I): -2.694 0.349 0.786 -0.156 0.207 -0.219 RESID 64 (G): 0.330 ----- -0.098 2.036 ----- 1.046 RESID 65 (K): 0.582 -0.006 -1.372 1.245 1.400 0.095 RESID 66 (V): -1.469 0.154 0.307 -0.975 1.287 0.073 RESID 67 (D): 8.627 0.400 1.643 -2.841 -0.272 0.621 RESID 68 (E): 6.181 -0.323 0.200 -0.021 -0.574 0.198 RESID 69 (S): 1.197 -0.129 0.194 0.606 -0.122 0.341 RESID 70 (K): 0.344 0.204 0.645 -1.363 ----- -0.450 RESID 71 (K): 0.787 0.285 -1.225 -0.426 ----- -0.256 RESID 72 (R): -3.571 0.447 -0.503 -1.978 1.459 -0.030 RESID 73 (K): 2.931 0.437 0.686 0.325 1.064 0.144 RESID 74 (D): 0.271 -0.101 1.124 -0.754 1.275 0.150 RESID 75 (N): -1.465 0.161 0.372 -0.744 0.913 0.181 RESID 76 (E): -1.657 -0.042 -0.356 -1.554 ----- 0.091 RESID 77 (G): 1.804 ----- 1.341 0.547 ----- 0.156 RESID 78 (N): 0.976 -0.026 0.088 0.327 0.124 0.348 RESID 79 (E): -3.717 -0.081 0.171 -1.081 0.899 0.023 RESID 80 (V): 3.723 -0.283 1.504 0.973 -0.673 0.388 RESID 81 (V): 7.737 -0.056 ----- -0.479 0.479 0.260 RESID 82 (P): ----- -0.001 -0.494 -1.663 ----- ----- RESID 83 (K): 2.929 -0.074 ----- 0.185 ----- 0.680 RESID 84 (P): ----- -0.132 0.923 -0.019 -0.269 ----- RESID 85 (Q): 0.776 0.010 -0.458 -0.670 1.244 -0.030 RESID 86 (R): -1.858 0.234 0.598 0.467 -0.340 0.224 RESID 87 (H): 2.271 -0.044 -0.109 -0.526 0.869 -0.234 RESID 88 (M): 5.440 0.783 -0.452 0.075 1.829 0.174 RESID 89 (F): -3.510 -0.102 -1.025 0.591 2.264 0.162 RESID 90 (S): -1.464 0.734 -0.078 -1.334 -0.023 0.094 RESID 91 (F): -1.770 0.087 -0.843 -0.109 1.955 0.600 RESID 92 (N): -3.020 0.326 0.477 -1.713 -0.424 0.426 RESID 93 (N): 0.503 0.015 -1.392 0.812 1.095 -0.943 RESID 94 (R): 5.342 -0.510 -0.814 0.411 ----- 0.512 RESID 95 (T): -2.078 -0.081 0.120 0.530 0.009 0.120 RESID 96 (V): -0.801 -0.058 0.195 0.077 0.705 -0.616 RESID 97 (M): -1.131 -1.960 -0.181 ----- ----- -0.468 RESID 98 (D): -1.407 -0.054 -0.059 -0.360 -0.682 0.940 RESID 99 (N): 2.386 -0.178 0.885 0.221 -0.550 0.260 RESID 100 (I): -0.641 -0.240 -0.370 -1.787 -1.849 -0.653 RESID 101 (K): 0.338 -0.205 -1.862 -0.088 0.517 0.462 RESID 102 (M): 0.576 -0.276 0.539 -0.026 0.115 0.310 RESID 103 (T): 0.421 -0.200 -0.134 -0.469 -1.017 0.072 RESID 104 (L): -2.471 -0.164 -0.329 -0.414 1.246 -0.160 RESID 105 (Q): 1.902 0.097 0.337 0.300 0.194 0.635 RESID 106 (Q): -0.976 -0.060 0.214 0.569 0.141 -0.108 RESID 107 (I): 0.911 -0.198 -0.086 1.230 0.931 -0.252 RESID 108 (I): -3.284 -0.099 0.297 1.990 1.663 0.691 RESID 109 (S): -0.727 0.062 -0.233 0.217 0.135 -0.306 RESID 110 (R): 0.303 0.259 0.672 -0.503 0.022 0.068 RESID 111 (Y): 2.435 0.230 -0.983 -1.870 -1.118 0.066 RESID 112 (K): 0.953 0.228 -1.948 -0.521 0.935 0.481 RESID 113 (D): 0.723 0.229 -1.003 ----- 0.630 -0.061 RESID 114 (A): 3.004 0.125 0.052 -0.058 0.102 -0.135 DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 108 Average Difference: 0.140 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 118 Average Difference: -0.078 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 108 Average Difference: 0.072 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 111 Average Difference: 0.205 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 100 Average Difference: -0.538 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 108 Average Difference: -0.102 +/- 0.484 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 115.857 -2.440 RESID 2 (S): HA 4.355 4.355 4.503 -0.148 RESID 2 (S): CA 58.647 58.647 58.215 0.431 RESID 2 (S): CB 63.504 63.504 63.801 -0.297 RESID 2 (S): H 8.096 8.096 8.486 -0.390 RESID 3 (H): HA 4.677 4.677 4.788 -0.111 RESID 3 (H): C 173.601 173.601 173.351 0.250 RESID 3 (H): CA 56.229 56.229 55.338 0.891 RESID 3 (H): CB 31.323 31.323 29.539 1.784 RESID 4 (S): N 113.555 113.555 112.179 1.376 RESID 4 (S): HA 5.483 5.483 5.030 0.453 RESID 4 (S): C 173.624 173.624 172.296 1.328 RESID 4 (S): CA 56.904 56.904 58.089 -1.185 RESID 4 (S): CB 65.900 65.900 65.363 0.537 RESID 4 (S): H 7.865 7.865 7.825 0.040 RESID 5 (G): N 107.050 107.050 106.974 0.076 RESID 5 (G): C 170.915 170.915 171.973 -1.058 RESID 5 (G): CA 45.417 45.417 44.748 0.668 RESID 5 (G): H 8.370 8.370 8.769 -0.399 RESID 6 (A): N 125.347 125.347 123.150 2.197 RESID 6 (A): HA 4.953 4.953 4.630 0.323 RESID 6 (A): C 176.816 176.816 176.182 0.634 RESID 6 (A): CA 52.605 52.605 52.279 0.326 RESID 6 (A): CB 19.373 19.373 18.972 0.401 RESID 6 (A): H 8.671 8.671 8.483 0.188 RESID 7 (A): N 120.077 120.077 125.651 -5.574 RESID 7 (A): HA 4.662 4.662 4.047 0.615 RESID 7 (A): C 176.697 176.697 175.677 1.020 RESID 7 (A): CA 51.668 51.668 49.635 2.033 RESID 7 (A): CB 24.048 24.048 21.430 2.618 RESID 7 (A): H 8.391 8.391 7.869 0.522 RESID 8 (I): N 125.517 125.517 118.869 6.648 RESID 8 (I): HA 4.987 4.987 5.015 -0.028 RESID 8 (I): C 175.327 175.327 174.698 0.629 RESID 8 (I): CA 59.844 59.844 57.764 2.080 RESID 8 (I): CB 39.589 39.589 39.372 0.217 RESID 8 (I): H 9.383 9.383 8.824 0.559 RESID 9 (F): N 128.853 128.853 125.573 3.280 RESID 9 (F): HA 4.317 4.317 4.744 -0.427 RESID 9 (F): C 173.920 173.920 174.723 -0.803 RESID 9 (F): CA 56.118 56.118 56.211 -0.093 RESID 9 (F): CB 39.825 39.825 41.183 -1.358 RESID 9 (F): H 8.467 8.467 8.956 -0.489 RESID 10 (E): N 126.396 126.396 127.775 -1.379 RESID 10 (E): HA 3.202 3.202 3.662 -0.460 RESID 10 (E): C 175.226 175.226 175.809 -0.583 RESID 10 (E): CA 56.680 56.680 57.366 -0.686 RESID 10 (E): CB 26.695 26.695 27.693 -0.998 RESID 10 (E): H 8.769 8.769 9.156 -0.387 RESID 11 (K): N 105.585 105.585 111.450 -5.865 RESID 11 (K): HA 3.402 3.402 3.881 -0.479 RESID 11 (K): C 175.596 175.596 175.292 0.304 RESID 11 (K): CA 58.448 58.448 57.584 0.864 RESID 11 (K): CB 30.134 30.134 31.617 -1.483 RESID 11 (K): H 7.931 7.931 8.248 -0.317 RESID 12 (V): N 123.819 123.819 122.362 1.457 RESID 12 (V): HA 4.417 4.417 4.338 0.079 RESID 12 (V): C 175.188 175.188 174.764 0.424 RESID 12 (V): CA 61.685 61.685 59.996 1.689 RESID 12 (V): CB 34.179 34.179 33.423 0.756 RESID 12 (V): H 7.954 7.954 7.163 0.791 RESID 13 (S): N 121.981 121.981 124.325 -2.344 RESID 13 (S): HA 4.624 4.624 4.691 -0.067 RESID 13 (S): C 175.408 175.408 174.639 0.769 RESID 13 (S): CA 59.766 59.766 58.417 1.349 RESID 13 (S): CB 63.591 63.591 64.199 -0.608 RESID 13 (S): H 8.895 8.895 8.689 0.206 RESID 14 (G): N 113.215 113.215 108.492 4.723 RESID 14 (G): C 172.790 172.790 172.273 0.517 RESID 14 (G): CA 46.537 46.537 45.479 1.058 RESID 14 (G): H 8.287 8.287 8.190 0.097 RESID 15 (I): N 123.244 123.244 119.842 3.402 RESID 15 (I): HA 4.820 4.820 4.385 0.435 RESID 15 (I): C 175.417 175.417 174.090 1.327 RESID 15 (I): CA 59.303 59.303 59.477 -0.174 RESID 15 (I): CB 41.796 41.796 40.248 1.548 RESID 15 (I): H 8.330 8.330 7.659 0.671 RESID 16 (I): N 127.640 127.640 128.743 -1.103 RESID 16 (I): HA 4.967 4.967 4.317 0.650 RESID 16 (I): C 173.248 173.248 173.811 -0.563 RESID 16 (I): CA 59.812 59.812 60.104 -0.292 RESID 16 (I): CB 41.723 41.723 39.397 2.326 RESID 16 (I): H 9.438 9.438 9.257 0.181 RESID 17 (A): N 127.760 127.760 130.895 -3.135 RESID 17 (A): HA 5.105 5.105 4.963 0.142 RESID 17 (A): C 177.510 177.510 175.527 1.983 RESID 17 (A): CA 51.445 51.445 50.474 0.971 RESID 17 (A): CB 22.161 22.161 22.634 -0.473 RESID 17 (A): H 8.968 8.968 8.585 0.383 RESID 18 (I): N 122.269 122.269 123.431 -1.162 RESID 18 (I): HA 4.591 4.591 4.462 0.129 RESID 18 (I): C 174.334 174.334 175.722 -1.388 RESID 18 (I): CA 60.656 60.656 60.369 0.287 RESID 18 (I): CB 39.064 39.064 38.163 0.901 RESID 18 (I): H 8.665 8.665 8.457 0.208 RESID 19 (N): N 127.568 127.568 127.939 -0.371 RESID 19 (N): HA 5.080 5.080 4.702 0.378 RESID 19 (N): C 174.784 174.784 175.284 -0.500 RESID 19 (N): CA 51.638 51.638 53.194 -1.556 RESID 19 (N): CB 39.591 39.591 39.041 0.550 RESID 19 (N): H 9.378 9.378 9.130 0.248 RESID 20 (E): N 121.587 121.587 124.413 -2.826 RESID 20 (E): HA 4.703 4.703 4.364 0.339 RESID 20 (E): C 176.152 176.152 175.895 0.257 RESID 20 (E): CA 55.891 55.891 56.494 -0.603 RESID 20 (E): CB 30.867 30.867 29.701 1.166 RESID 20 (E): H 9.046 9.046 8.152 0.894 RESID 21 (D): N 121.077 121.077 117.464 3.613 RESID 21 (D): HA 4.619 4.619 4.725 -0.106 RESID 21 (D): C 175.688 175.688 177.171 -1.483 RESID 21 (D): CA 55.512 55.512 54.614 0.898 RESID 21 (D): CB 40.476 40.476 41.129 -0.653 RESID 21 (D): H 8.724 8.724 8.298 0.426 RESID 22 (V): N 113.035 113.035 116.144 -3.109 RESID 22 (V): HA 4.318 4.318 4.371 -0.053 RESID 22 (V): C 173.445 173.445 175.469 -2.024 RESID 22 (V): CA 59.049 59.049 60.727 -1.677 RESID 22 (V): CB 34.022 34.022 32.758 1.264 RESID 22 (V): H 6.844 6.844 7.285 -0.441 RESID 23 (S): N 114.945 114.945 114.595 0.350 RESID 23 (S): HA 4.735 4.735 4.744 -0.009 RESID 23 (S): CA 53.765 53.765 59.653 -5.888 RESID 23 (S): CB 64.743 64.743 63.129 1.614 RESID 23 (S): H 8.046 8.046 8.733 -0.687 RESID 24 (P): HA 4.768 4.768 4.755 0.013 RESID 24 (P): C 174.807 174.807 175.537 -0.730 RESID 24 (P): CA 62.760 62.760 62.710 0.050 RESID 24 (P): CB 34.741 34.741 31.965 2.776 RESID 25 (A): N 120.415 120.415 118.152 2.263 RESID 25 (A): HA 4.515 4.515 4.180 0.335 RESID 25 (A): C 175.790 175.790 176.536 -0.746 RESID 25 (A): CA 52.533 52.533 52.863 -0.330 RESID 25 (A): CB 20.582 20.582 18.583 1.999 RESID 25 (A): H 7.979 7.979 8.111 -0.132 RESID 26 (E): N 115.395 115.395 122.678 -7.283 RESID 26 (E): HA 5.039 5.039 5.318 -0.279 RESID 26 (E): C 174.619 174.619 175.188 -0.569 RESID 26 (E): CA 54.029 54.029 54.406 -0.377 RESID 26 (E): CB 34.616 34.616 33.103 1.513 RESID 26 (E): H 7.851 7.851 7.983 -0.132 RESID 27 (L): N 124.661 124.661 123.591 1.070 RESID 27 (L): HA 5.026 5.026 5.037 -0.011 RESID 27 (L): C 174.740 174.740 175.500 -0.760 RESID 27 (L): CA 53.781 53.781 54.071 -0.290 RESID 27 (L): CB 45.609 45.609 44.400 1.209 RESID 27 (L): H 8.898 8.898 9.331 -0.433 RESID 28 (T): N 121.731 121.731 124.855 -3.124 RESID 28 (T): HA 5.207 5.207 5.077 0.130 RESID 28 (T): C 172.661 172.661 173.538 -0.877 RESID 28 (T): CA 61.178 61.178 62.142 -0.964 RESID 28 (T): CB 71.422 71.422 69.673 1.749 RESID 28 (T): H 9.283 9.283 9.236 0.047 RESID 29 (W): N 128.950 128.950 131.629 -2.679 RESID 29 (W): HA 5.431 5.431 5.043 0.388 RESID 29 (W): C 173.939 173.939 174.634 -0.695 RESID 29 (W): CA 55.782 55.782 56.107 -0.325 RESID 29 (W): CB 32.177 32.177 30.307 1.870 RESID 29 (W): H 9.399 9.399 9.476 -0.077 RESID 30 (R): N 126.402 126.402 130.327 -3.925 RESID 30 (R): HA 4.829 4.829 4.373 0.456 RESID 30 (R): C 174.751 174.751 175.892 -1.141 RESID 30 (R): CA 53.389 53.389 54.137 -0.748 RESID 30 (R): CB 33.818 33.818 31.377 2.441 RESID 30 (R): H 7.613 7.613 9.138 -1.525 RESID 31 (S): N 118.353 118.353 120.385 -2.032 RESID 31 (S): HA 4.138 4.138 3.551 0.587 RESID 31 (S): C 176.426 176.426 175.329 1.097 RESID 31 (S): CA 58.013 58.013 59.206 -1.193 RESID 31 (S): CB 64.081 64.081 63.578 0.503 RESID 31 (S): H 8.086 8.086 8.210 -0.124 RESID 32 (T): N 119.213 119.213 118.616 0.597 RESID 32 (T): HA 3.856 3.856 4.179 -0.323 RESID 32 (T): C 175.664 175.664 175.525 0.139 RESID 32 (T): CA 66.142 66.142 64.740 1.402 RESID 32 (T): CB 68.446 68.446 68.804 -0.358 RESID 32 (T): H 8.556 8.556 8.254 0.302 RESID 33 (D): N 117.260 117.260 120.464 -3.204 RESID 33 (D): HA 4.627 4.627 4.595 0.032 RESID 33 (D): C 177.098 177.098 177.030 0.068 RESID 33 (D): CA 54.367 54.367 55.028 -0.661 RESID 33 (D): H 8.236 8.236 7.799 0.437 RESID 34 (G): N 109.136 109.136 107.713 1.423 RESID 34 (G): C 173.778 173.778 174.296 -0.518 RESID 34 (G): CA 45.399 45.399 45.012 0.387 RESID 34 (G): H 7.935 7.935 7.816 0.119 RESID 35 (D): N 117.913 117.913 119.478 -1.565 RESID 35 (D): HA 4.530 4.530 4.653 -0.123 RESID 35 (D): C 175.403 175.403 175.089 0.314 RESID 35 (D): CA 54.811 54.811 54.873 -0.062 RESID 35 (D): CB 41.042 41.042 42.131 -1.089 RESID 35 (D): H 8.271 8.271 8.154 0.117 RESID 36 (K): N 120.335 120.335 118.703 1.632 RESID 36 (K): HA 4.907 4.907 4.758 0.149 RESID 36 (K): C 174.651 174.651 174.428 0.223 RESID 36 (K): CA 55.407 55.407 55.535 -0.128 RESID 36 (K): CB 35.834 35.834 35.841 -0.007 RESID 36 (K): H 7.769 7.769 7.734 0.035 RESID 37 (V): N 121.484 121.484 121.326 0.158 RESID 37 (V): HA 5.315 5.315 5.198 0.117 RESID 37 (V): C 175.069 175.069 175.210 -0.141 RESID 37 (V): CA 60.098 60.098 60.403 -0.305 RESID 37 (V): CB 36.058 36.058 35.458 0.600 RESID 37 (V): H 8.582 8.582 8.563 0.019 RESID 38 (H): N 125.660 125.660 123.665 1.995 RESID 38 (H): HA 5.084 5.084 4.995 0.088 RESID 38 (H): C 173.268 173.268 173.265 0.003 RESID 38 (H): CA 56.068 56.068 55.982 0.086 RESID 38 (H): CB 34.088 34.088 34.204 -0.116 RESID 38 (H): H 9.621 9.621 8.890 0.731 RESID 39 (T): N 124.752 124.752 120.683 4.069 RESID 39 (T): HA 5.139 5.139 5.190 -0.051 RESID 39 (T): C 173.208 173.208 172.985 0.223 RESID 39 (T): CA 61.518 61.518 61.375 0.143 RESID 39 (T): CB 70.665 70.665 71.101 -0.436 RESID 39 (T): H 8.527 8.527 8.078 0.449 RESID 40 (V): N 126.002 126.002 125.941 0.061 RESID 40 (V): HA 3.924 3.924 4.353 -0.429 RESID 40 (V): C 174.731 174.731 174.277 0.454 RESID 40 (V): CA 60.350 60.350 60.498 -0.148 RESID 40 (V): CB 34.365 34.365 36.535 -2.170 RESID 40 (V): H 9.388 9.388 9.114 0.274 RESID 41 (V): N 129.872 129.872 128.615 1.257 RESID 41 (V): HA 3.984 3.984 4.260 -0.276 RESID 41 (V): C 179.410 179.410 176.932 2.478 RESID 41 (V): CA 63.616 63.616 61.309 2.307 RESID 41 (V): CB 30.988 30.988 31.087 -0.099 RESID 41 (V): H 9.054 9.054 8.739 0.315 RESID 42 (L): N 130.076 130.076 129.633 0.443 RESID 42 (L): HA 3.954 3.954 4.113 -0.159 RESID 42 (L): C 176.121 176.121 178.665 -2.544 RESID 42 (L): CA 58.622 58.622 57.193 1.429 RESID 42 (L): CB 40.823 40.823 40.652 0.171 RESID 42 (L): H 9.193 9.193 8.271 0.922 RESID 43 (S): N 109.703 109.703 111.843 -2.140 RESID 43 (S): HA 3.944 3.944 2.297 1.647 RESID 43 (S): C 175.455 175.455 175.185 0.270 RESID 43 (S): CA 59.442 59.442 60.285 -0.843 RESID 43 (S): CB 61.299 61.299 62.956 -1.657 RESID 43 (S): H 6.961 6.961 7.762 -0.801 RESID 44 (T): N 110.409 110.409 112.131 -1.722 RESID 44 (T): HA 4.519 4.519 4.276 0.243 RESID 44 (T): C 173.493 173.493 175.585 -2.092 RESID 44 (T): CA 62.076 62.076 62.310 -0.235 RESID 44 (T): CB 69.788 69.788 70.031 -0.243 RESID 44 (T): H 7.657 7.657 7.663 -0.006 RESID 45 (I): N 120.972 120.972 125.735 -4.763 RESID 45 (I): HA 4.325 4.325 4.146 0.179 RESID 45 (I): C 173.882 173.882 177.496 -3.614 RESID 45 (I): CA 58.040 58.040 61.798 -3.758 RESID 45 (I): CB 36.500 36.500 35.518 0.982 RESID 45 (I): H 7.089 7.089 7.830 -0.741 RESID 46 (D): N 126.759 126.759 128.807 -2.048 RESID 46 (D): HA 4.662 4.662 4.478 0.184 RESID 46 (D): C 175.424 175.424 175.432 -0.008 RESID 46 (D): CA 55.017 55.017 56.024 -1.007 RESID 46 (D): CB 44.583 44.583 41.612 2.971 RESID 46 (D): H 9.372 9.372 8.507 0.865 RESID 47 (K): N 111.663 111.663 114.065 -2.402 RESID 47 (K): HA 4.753 4.753 4.427 0.326 RESID 47 (K): C 172.574 172.574 173.856 -1.282 RESID 47 (K): CA 54.615 54.615 55.737 -1.122 RESID 47 (K): CB 36.196 36.196 33.750 2.446 RESID 47 (K): H 7.522 7.522 7.260 0.262 RESID 48 (L): N 123.295 123.295 119.317 3.978 RESID 48 (L): HA 5.143 5.143 5.268 -0.125 RESID 48 (L): C 174.770 174.770 176.477 -1.707 RESID 48 (L): CA 52.936 52.936 52.950 -0.014 RESID 48 (L): CB 45.580 45.580 44.087 1.492 RESID 48 (L): H 8.938 8.938 8.296 0.642 RESID 49 (Q): N 120.979 120.979 119.960 1.019 RESID 49 (Q): HA 5.512 5.512 4.643 0.869 RESID 49 (Q): C 174.626 174.626 174.263 0.363 RESID 49 (Q): CA 53.631 53.631 54.959 -1.328 RESID 49 (Q): CB 34.089 34.089 33.180 0.909 RESID 49 (Q): H 9.246 9.246 9.222 0.024 RESID 50 (A): N 122.440 122.440 127.098 -4.658 RESID 50 (A): HA 5.808 5.808 4.674 1.134 RESID 50 (A): C 177.277 177.277 176.720 0.557 RESID 50 (A): CA 50.621 50.621 50.855 -0.234 RESID 50 (A): CB 24.523 24.523 21.588 2.935 RESID 50 (A): H 9.365 9.365 8.453 0.912 RESID 51 (T): N 114.289 114.289 116.759 -2.470 RESID 51 (T): HA 4.615 4.615 4.590 0.025 RESID 51 (T): CA 59.197 59.197 59.694 -0.497 RESID 51 (T): CB 67.937 67.937 68.303 -0.366 RESID 51 (T): H 8.368 8.368 8.171 0.197 RESID 52 (P): HA 4.531 4.531 4.294 0.237 RESID 52 (P): C 178.380 178.380 178.636 -0.256 RESID 52 (P): CA 62.375 62.375 62.652 -0.277 RESID 52 (P): CB 32.640 32.640 31.999 0.641 RESID 53 (A): N 126.235 126.235 122.496 3.739 RESID 53 (A): HA 4.030 4.030 4.023 0.007 RESID 53 (A): C 177.700 177.700 178.637 -0.937 RESID 53 (A): CA 54.795 54.795 54.180 0.615 RESID 53 (A): CB 18.019 18.019 18.381 -0.362 RESID 53 (A): H 9.122 9.122 8.613 0.509 RESID 54 (S): N 107.216 107.216 111.966 -4.750 RESID 54 (S): HA 4.238 4.238 4.340 -0.102 RESID 54 (S): C 174.957 174.957 174.759 0.198 RESID 54 (S): CA 58.260 58.260 59.230 -0.970 RESID 54 (S): CB 63.120 63.120 63.371 -0.251 RESID 54 (S): H 7.620 7.620 8.017 -0.397 RESID 55 (S): N 117.523 117.523 116.746 0.777 RESID 55 (S): HA 4.469 4.469 4.511 -0.042 RESID 55 (S): C 174.952 174.952 173.961 0.991 RESID 55 (S): CA 57.500 57.500 58.481 -0.981 RESID 55 (S): CB 63.801 63.801 64.130 -0.329 RESID 55 (S): H 7.676 7.676 7.737 -0.061 RESID 56 (E): N 124.557 124.557 124.581 -0.024 RESID 56 (E): HA 4.179 4.179 4.038 0.141 RESID 56 (E): C 177.924 177.924 176.171 1.753 RESID 56 (E): CA 57.661 57.661 58.437 -0.776 RESID 56 (E): CB 29.829 29.829 29.809 0.020 RESID 56 (E): H 8.844 8.844 8.813 0.030 RESID 57 (K): N 119.220 119.220 119.363 -0.143 RESID 57 (K): HA 4.296 4.296 4.471 -0.175 RESID 57 (K): C 175.667 175.667 175.504 0.163 RESID 57 (K): CA 55.855 55.855 54.797 1.058 RESID 57 (K): CB 33.855 33.855 32.287 1.568 RESID 57 (K): H 8.259 8.259 7.924 0.335 RESID 58 (M): N 123.270 123.270 125.406 -2.136 RESID 58 (M): HA 4.288 4.288 4.731 -0.443 RESID 58 (M): C 174.107 174.107 175.560 -1.453 RESID 58 (M): CA 55.067 55.067 55.089 -0.022 RESID 58 (M): CB 35.381 35.381 32.526 2.855 RESID 58 (M): H 8.811 8.811 8.877 -0.066 RESID 59 (M): N 120.490 120.490 122.836 -2.346 RESID 59 (M): HA 5.873 5.873 4.974 0.899 RESID 59 (M): C 174.459 174.459 174.227 0.232 RESID 59 (M): CA 54.903 54.903 55.135 -0.232 RESID 59 (M): CB 39.231 39.231 36.881 2.350 RESID 59 (M): H 8.395 8.395 9.309 -0.914 RESID 60 (L): N 118.105 118.105 123.460 -5.355 RESID 60 (L): HA 5.664 5.664 5.115 0.549 RESID 60 (L): C 175.664 175.664 175.537 0.127 RESID 60 (L): CA 53.128 53.128 53.764 -0.636 RESID 60 (L): CB 47.435 47.435 45.143 2.292 RESID 60 (L): H 9.103 9.103 8.254 0.849 RESID 61 (R): N 120.757 120.757 122.279 -1.522 RESID 61 (R): HA 5.458 5.458 5.364 0.094 RESID 61 (R): C 173.515 173.515 174.401 -0.886 RESID 61 (R): CA 54.724 54.724 54.309 0.415 RESID 61 (R): CB 35.132 35.132 34.266 0.866 RESID 61 (R): H 9.287 9.287 9.238 0.049 RESID 62 (L): N 127.139 127.139 123.907 3.232 RESID 62 (L): HA 5.029 5.029 4.792 0.237 RESID 62 (L): C 175.440 175.440 174.821 0.619 RESID 62 (L): CA 54.400 54.400 53.709 0.691 RESID 62 (L): CB 43.103 43.103 45.787 -2.684 RESID 62 (L): H 9.307 9.307 8.853 0.454 RESID 63 (I): N 123.292 123.292 125.719 -2.427 RESID 63 (I): HA 4.588 4.588 4.453 0.135 RESID 63 (I): C 176.319 176.319 175.845 0.474 RESID 63 (I): CA 59.387 59.387 59.023 0.364 RESID 63 (I): CB 38.121 38.121 39.170 -1.049 RESID 63 (I): H 8.891 8.891 9.212 -0.321 RESID 64 (G): N 115.565 115.565 110.060 5.505 RESID 64 (G): C 172.551 172.551 172.763 -0.212 RESID 64 (G): CA 45.429 45.429 43.246 2.183 RESID 64 (G): H 9.356 9.356 7.697 1.659 RESID 65 (K): N 119.442 119.442 120.349 -0.907 RESID 65 (K): HA 4.295 4.295 4.355 -0.060 RESID 65 (K): C 176.205 176.205 176.372 -0.167 RESID 65 (K): CA 56.588 56.588 56.412 0.176 RESID 65 (K): CB 34.353 34.353 32.553 1.800 RESID 65 (K): H 8.361 8.361 8.272 0.089 RESID 66 (V): N 122.131 122.131 126.498 -4.367 RESID 66 (V): HA 4.086 4.086 4.253 -0.167 RESID 66 (V): C 175.265 175.265 174.635 0.630 RESID 66 (V): CA 62.063 62.063 61.419 0.644 RESID 66 (V): CB 33.264 33.264 33.224 0.040 RESID 66 (V): H 8.637 8.637 8.319 0.318 RESID 67 (D): N 125.510 125.510 117.943 7.567 RESID 67 (D): HA 4.727 4.727 4.783 -0.056 RESID 67 (D): C 176.708 176.708 174.937 1.771 RESID 67 (D): CA 53.140 53.140 54.484 -1.344 RESID 67 (D): CB 40.930 40.930 42.464 -1.534 RESID 67 (D): H 8.460 8.460 8.142 0.318 RESID 68 (E): N 124.449 124.449 121.909 2.540 RESID 68 (E): HA 4.088 4.088 4.413 -0.325 RESID 68 (E): C 177.451 177.451 176.122 1.329 RESID 68 (E): CA 57.855 57.855 56.123 1.732 RESID 68 (E): CB 29.677 29.677 29.689 -0.012 RESID 68 (E): H 8.752 8.752 8.488 0.264 RESID 69 (S): N 115.515 115.515 113.669 1.846 RESID 69 (S): HA 4.329 4.329 4.385 -0.056 RESID 69 (S): C 175.277 175.277 175.464 -0.187 RESID 69 (S): CA 60.139 60.139 60.084 0.055 RESID 69 (S): CB 63.223 63.223 63.337 -0.114 RESID 69 (S): H 8.497 8.497 7.971 0.526 RESID 70 (K): N 121.733 121.733 121.739 -0.006 RESID 70 (K): HA 4.410 4.410 4.327 0.083 RESID 70 (K): C 177.124 177.124 176.244 0.880 RESID 70 (K): CA 55.324 55.324 56.147 -0.823 RESID 70 (K): H 7.689 7.689 7.822 -0.133 RESID 71 (K): N 121.012 121.012 119.960 1.052 RESID 71 (K): HA 4.407 4.407 3.975 0.432 RESID 71 (K): C 176.175 176.175 175.924 0.251 RESID 71 (K): CA 56.612 56.612 57.659 -1.047 RESID 71 (K): H 7.750 7.750 8.384 -0.634 RESID 72 (R): N 122.064 122.064 121.766 0.298 RESID 72 (R): HA 4.601 4.601 4.712 -0.111 RESID 72 (R): C 175.228 175.228 174.526 0.702 RESID 72 (R): CA 54.929 54.929 53.851 1.078 RESID 72 (R): CB 32.325 32.325 33.133 -0.808 RESID 72 (R): H 8.420 8.420 8.196 0.224 RESID 73 (K): N 121.217 121.217 117.863 3.354 RESID 73 (K): HA 4.933 4.933 4.755 0.178 RESID 73 (K): C 177.010 177.010 176.574 0.436 RESID 73 (K): CA 55.205 55.205 55.067 0.138 RESID 73 (K): CB 34.680 34.680 33.531 1.149 RESID 73 (K): H 8.401 8.401 8.349 0.052 RESID 74 (D): N 122.025 122.025 119.154 2.871 RESID 74 (D): HA 4.710 4.710 4.726 -0.016 RESID 74 (D): C 177.475 177.475 175.884 1.591 RESID 74 (D): CA 52.756 52.756 53.753 -0.997 RESID 74 (D): CB 41.022 41.022 41.239 -0.217 RESID 74 (D): H 8.582 8.582 8.333 0.249 RESID 75 (N): N 116.228 116.228 116.949 -0.721 RESID 75 (N): HA 4.536 4.536 4.446 0.090 RESID 75 (N): C 175.999 175.999 175.137 0.862 RESID 75 (N): CA 54.853 54.853 54.812 0.041 RESID 75 (N): CB 38.132 38.132 37.836 0.296 RESID 75 (N): H 8.433 8.433 8.621 -0.188 RESID 76 (E): N 118.958 118.958 118.028 0.930 RESID 76 (E): HA 4.381 4.381 4.477 -0.096 RESID 76 (E): C 176.556 176.556 176.963 -0.407 RESID 76 (E): CA 56.163 56.163 56.375 -0.212 RESID 76 (E): H 8.162 8.162 8.412 -0.250 RESID 77 (G): N 108.062 108.062 108.086 -0.024 RESID 77 (G): C 174.247 174.247 173.117 1.130 RESID 77 (G): CA 45.210 45.210 44.654 0.556 RESID 77 (G): H 8.106 8.106 8.056 0.050 RESID 78 (N): N 119.929 119.929 118.504 1.425 RESID 78 (N): HA 4.746 4.746 4.930 -0.184 RESID 78 (N): C 175.035 175.035 174.209 0.826 RESID 78 (N): CA 52.795 52.795 52.520 0.275 RESID 78 (N): CB 38.945 38.945 40.554 -1.609 RESID 78 (N): H 8.569 8.569 8.194 0.375 RESID 79 (E): N 121.658 121.658 123.565 -1.907 RESID 79 (E): HA 4.481 4.481 4.214 0.267 RESID 79 (E): C 176.302 176.302 175.878 0.424 RESID 79 (E): CA 56.662 56.662 56.712 -0.050 RESID 79 (E): CB 30.643 30.643 27.822 2.821 RESID 79 (E): H 8.691 8.691 8.707 -0.016 RESID 80 (V): N 123.997 123.997 116.834 7.163 RESID 80 (V): HA 4.255 4.255 4.173 0.082 RESID 80 (V): C 175.544 175.544 174.694 0.850 RESID 80 (V): CA 61.293 61.293 60.509 0.784 RESID 80 (V): CB 33.543 33.543 33.168 0.375 RESID 80 (V): H 8.581 8.581 8.142 0.439 RESID 81 (V): N 126.545 126.545 118.189 8.356 RESID 81 (V): HA 4.426 4.426 4.441 -0.015 RESID 81 (V): CA 59.551 59.551 58.713 0.838 RESID 81 (V): CB 32.894 32.894 32.355 0.539 RESID 81 (V): H 8.407 8.407 8.108 0.299 RESID 82 (P): HA 4.432 4.432 4.297 0.135 RESID 82 (P): C 176.036 176.036 176.054 -0.018 RESID 82 (P): CA 62.565 62.565 63.127 -0.562 RESID 83 (K): N 121.727 121.727 124.009 -2.282 RESID 83 (K): HA 4.551 4.551 4.172 0.379 RESID 83 (K): CA 53.779 53.779 56.056 -2.277 RESID 83 (K): H 8.316 8.316 8.379 -0.063 RESID 84 (P): HA 4.293 4.293 4.415 -0.122 RESID 84 (P): C 176.883 176.883 175.963 0.920 RESID 84 (P): CA 62.476 62.476 62.194 0.282 RESID 84 (P): CB 32.441 32.441 32.603 -0.162 RESID 85 (Q): N 121.423 121.423 118.940 2.483 RESID 85 (Q): HA 4.145 4.145 4.203 -0.058 RESID 85 (Q): C 175.026 175.026 175.095 -0.069 RESID 85 (Q): CA 56.041 56.041 55.687 0.354 RESID 85 (Q): CB 29.809 29.809 28.570 1.239 RESID 85 (Q): H 8.471 8.471 8.488 -0.017 RESID 86 (R): N 120.972 120.972 124.571 -3.599 RESID 86 (R): HA 5.187 5.187 4.707 0.480 RESID 86 (R): C 175.091 175.091 175.763 -0.672 RESID 86 (R): CA 54.392 54.392 54.555 -0.163 RESID 86 (R): CB 33.428 33.428 31.231 2.197 RESID 86 (R): H 8.265 8.265 8.392 -0.127 RESID 87 (H): N 120.390 120.390 124.819 -4.429 RESID 87 (H): HA 4.745 4.745 4.565 0.180 RESID 87 (H): C 173.730 173.730 173.602 0.128 RESID 87 (H): CA 54.207 54.207 54.283 -0.076 RESID 87 (H): CB 33.597 33.597 29.787 3.810 RESID 87 (H): H 8.590 8.590 8.931 -0.341 RESID 88 (M): N 126.611 126.611 125.711 0.900 RESID 88 (M): HA 5.320 5.320 4.365 0.955 RESID 88 (M): C 173.520 173.520 173.908 -0.388 RESID 88 (M): CA 54.782 54.782 55.241 -0.459 RESID 88 (M): CB 35.451 35.451 32.783 2.668 RESID 88 (M): H 8.716 8.716 8.606 0.110 RESID 89 (F): N 122.328 122.328 126.044 -3.716 RESID 89 (F): HA 5.210 5.210 5.198 0.012 RESID 89 (F): C 174.448 174.448 175.670 -1.222 RESID 89 (F): CA 56.452 56.452 56.035 0.417 RESID 89 (F): CB 44.088 44.088 42.367 1.721 RESID 89 (F): H 8.989 8.989 8.865 0.124 RESID 90 (S): N 116.094 116.094 115.513 0.581 RESID 90 (S): HA 5.681 5.681 4.978 0.703 RESID 90 (S): C 173.094 173.094 172.865 0.229 RESID 90 (S): CA 56.645 56.645 57.608 -0.964 RESID 90 (S): CB 64.824 64.824 65.488 -0.664 RESID 90 (S): H 8.680 8.680 9.449 -0.769 RESID 91 (F): N 120.812 120.812 121.529 -0.717 RESID 91 (F): HA 4.894 4.894 4.854 0.040 RESID 91 (F): C 174.500 174.500 175.046 -0.546 RESID 91 (F): CA 57.402 57.402 57.437 -0.035 RESID 91 (F): CB 43.327 43.327 42.260 1.067 RESID 91 (F): H 9.050 9.050 8.291 0.759 RESID 92 (N): N 115.876 115.876 117.235 -1.359 RESID 92 (N): HA 5.102 5.102 4.805 0.297 RESID 92 (N): C 174.901 174.901 174.514 0.387 RESID 92 (N): CA 52.207 52.207 53.805 -1.598 RESID 92 (N): CB 39.864 39.864 40.717 -0.853 RESID 92 (N): H 9.135 9.135 9.045 0.090 RESID 93 (N): N 118.335 118.335 117.159 1.176 RESID 93 (N): HA 4.901 4.901 5.041 -0.140 RESID 93 (N): C 174.579 174.579 175.383 -0.804 RESID 93 (N): CA 53.028 53.028 52.259 0.769 RESID 93 (N): CB 41.802 41.802 41.248 0.554 RESID 93 (N): H 7.271 7.271 8.168 -0.897 RESID 94 (R): N 129.027 129.027 119.485 9.542 RESID 94 (R): HA 3.865 3.865 4.346 -0.481 RESID 94 (R): C 176.782 176.782 177.495 -0.713 RESID 94 (R): CA 59.051 59.051 58.928 0.123 RESID 94 (R): H 9.334 9.334 8.771 0.563 RESID 95 (T): N 115.756 115.756 116.062 -0.306 RESID 95 (T): HA 4.028 4.028 4.079 -0.051 RESID 95 (T): C 176.742 176.742 175.740 1.002 RESID 95 (T): CA 66.325 66.325 66.092 0.233 RESID 95 (T): CB 68.281 68.281 68.574 -0.293 RESID 95 (T): H 8.000 8.000 8.182 -0.182 RESID 96 (V): N 121.852 121.852 120.359 1.493 RESID 96 (V): HA 3.796 3.796 3.738 0.058 RESID 96 (V): C 177.587 177.587 177.429 0.158 RESID 96 (V): CA 65.958 65.958 65.839 0.119 RESID 96 (V): CB 32.027 32.027 31.930 0.097 RESID 96 (V): H 7.609 7.609 8.036 -0.427 RESID 97 (M): N 117.469 117.469 115.658 1.811 RESID 97 (M): HA 2.337 2.337 3.613 -1.276 RESID 97 (M): C 177.257 177.257 177.714 -0.457 RESID 97 (M): H 7.337 7.337 7.520 -0.183 RESID 98 (D): N 118.162 118.162 120.840 -2.678 RESID 98 (D): HA 4.316 4.316 4.327 -0.011 RESID 98 (D): C 178.771 178.771 178.841 -0.070 RESID 98 (D): CA 57.554 57.554 58.370 -0.816 RESID 98 (D): CB 39.779 39.779 40.278 -0.499 RESID 98 (D): H 8.729 8.729 7.924 0.805 RESID 99 (N): N 120.303 120.303 117.197 3.106 RESID 99 (N): HA 4.469 4.469 4.493 -0.024 RESID 99 (N): C 178.220 178.220 176.380 1.840 RESID 99 (N): CA 56.094 56.094 56.198 -0.104 RESID 99 (N): CB 38.372 38.372 38.945 -0.573 RESID 99 (N): H 8.104 8.104 7.711 0.393 RESID 100 (I): N 121.160 121.160 119.207 1.953 RESID 100 (I): HA 3.646 3.646 3.972 -0.326 RESID 100 (I): C 177.361 177.361 177.703 -0.342 RESID 100 (I): CA 62.746 62.746 62.911 -0.165 RESID 100 (I): CB 35.702 35.702 37.511 -1.809 RESID 100 (I): H 8.020 8.020 7.418 0.602 RESID 101 (K): N 120.747 120.747 120.902 -0.155 RESID 101 (K): HA 3.684 3.684 3.970 -0.286 RESID 101 (K): C 177.127 177.127 179.240 -2.113 RESID 101 (K): CA 60.160 60.160 59.403 0.757 RESID 101 (K): CB 32.997 32.997 31.778 1.219 RESID 101 (K): H 8.907 8.907 8.119 0.788 RESID 102 (M): N 116.126 116.126 114.936 1.190 RESID 102 (M): HA 4.245 4.245 4.513 -0.268 RESID 102 (M): C 178.941 178.941 177.992 0.949 RESID 102 (M): CA 58.367 58.367 58.457 -0.090 RESID 102 (M): CB 32.055 32.055 32.560 -0.505 RESID 102 (M): H 8.002 8.002 7.962 0.040 RESID 103 (T): N 117.988 117.988 117.586 0.402 RESID 103 (T): HA 3.861 3.861 3.996 -0.135 RESID 103 (T): C 176.493 176.493 176.615 -0.122 RESID 103 (T): CA 66.168 66.168 65.559 0.608 RESID 103 (T): CB 67.923 67.923 68.424 -0.501 RESID 103 (T): H 7.694 7.694 7.517 0.177 RESID 104 (L): N 119.248 119.248 120.941 -1.693 RESID 104 (L): HA 3.880 3.880 3.965 -0.085 RESID 104 (L): C 178.072 178.072 178.305 -0.233 RESID 104 (L): CA 58.046 58.046 58.960 -0.914 RESID 104 (L): CB 42.894 42.894 41.397 1.497 RESID 104 (L): H 8.530 8.530 8.769 -0.239 RESID 105 (Q): N 119.071 119.071 117.159 1.912 RESID 105 (Q): HA 3.968 3.968 3.816 0.152 RESID 105 (Q): C 178.675 178.675 178.097 0.578 RESID 105 (Q): CA 59.073 59.073 58.819 0.254 RESID 105 (Q): CB 27.968 27.968 27.720 0.248 RESID 105 (Q): H 8.623 8.623 7.807 0.816 RESID 106 (Q): N 117.946 117.946 118.769 -0.823 RESID 106 (Q): HA 4.039 4.039 4.102 -0.063 RESID 106 (Q): C 178.677 178.677 178.221 0.456 RESID 106 (Q): CA 58.715 58.715 58.083 0.632 RESID 106 (Q): CB 28.464 28.464 28.375 0.089 RESID 106 (Q): H 7.581 7.581 7.646 -0.065 RESID 107 (I): N 120.013 120.013 118.741 1.272 RESID 107 (I): HA 3.465 3.465 3.740 -0.275 RESID 107 (I): C 177.586 177.586 177.539 0.047 RESID 107 (I): CA 65.482 65.482 64.070 1.412 RESID 107 (I): CB 39.139 39.139 38.483 0.656 RESID 107 (I): H 7.801 7.801 7.956 -0.155 RESID 108 (I): N 117.686 117.686 122.054 -4.368 RESID 108 (I): HA 3.784 3.784 3.806 -0.022 RESID 108 (I): C 179.171 179.171 178.339 0.832 RESID 108 (I): CA 65.603 65.603 65.646 -0.043 RESID 108 (I): CB 38.241 38.241 37.759 0.482 RESID 108 (I): H 8.734 8.734 8.166 0.568 RESID 109 (S): N 114.198 114.198 114.401 -0.203 RESID 109 (S): HA 4.214 4.214 4.053 0.161 RESID 109 (S): C 176.381 176.381 175.802 0.579 RESID 109 (S): CA 61.564 61.564 61.414 0.150 RESID 109 (S): CB 62.831 62.831 62.995 -0.164 RESID 109 (S): H 7.881 7.881 8.369 -0.488 RESID 110 (R): N 121.010 121.010 121.198 -0.188 RESID 110 (R): HA 4.137 4.137 3.926 0.211 RESID 110 (R): C 178.636 178.636 178.429 0.207 RESID 110 (R): CA 58.376 58.376 58.875 -0.499 RESID 110 (R): CB 29.850 29.850 29.276 0.574 RESID 110 (R): H 7.550 7.550 7.112 0.439 RESID 111 (Y): N 117.243 117.243 118.273 -1.030 RESID 111 (Y): HA 4.795 4.795 4.382 0.413 RESID 111 (Y): C 176.218 176.218 178.169 -1.951 RESID 111 (Y): CA 57.574 57.574 59.554 -1.980 RESID 111 (Y): CB 37.492 37.492 37.370 0.122 RESID 111 (Y): H 7.496 7.496 7.268 0.228 RESID 112 (K): N 121.040 121.040 121.526 -0.486 RESID 112 (K): HA 4.334 4.334 3.996 0.338 RESID 112 (K): C 177.437 177.437 178.302 -0.865 RESID 112 (K): CA 57.630 57.630 59.677 -2.047 RESID 112 (K): CB 32.590 32.590 32.316 0.274 RESID 112 (K): H 7.755 7.755 7.474 0.281 RESID 113 (D): N 120.593 120.593 118.384 2.209 RESID 113 (D): HA 4.637 4.637 4.464 0.173 RESID 113 (D): C 176.587 176.587 177.946 -1.359 RESID 113 (D): CB 41.093 41.093 40.624 0.469 RESID 113 (D): H 8.246 8.246 7.939 0.307 RESID 114 (A): N 123.721 123.721 121.279 2.442 RESID 114 (A): HA 4.349 4.349 4.201 0.148 RESID 114 (A): C 178.004 178.004 178.217 -0.213 RESID 114 (A): CA 52.886 52.886 53.540 -0.654 RESID 114 (A): CB 19.265 19.265 19.502 -0.237 RESID 114 (A): H 8.038 8.038 7.506 0.532 N HA C CA CB H RESID 3 (H): ----- -0.111 0.250 0.891 1.784 ----- RESID 4 (S): 1.376 0.453 1.328 -1.185 0.537 0.040 RESID 5 (G): 0.076 ----- -1.058 0.668 ----- -0.399 RESID 6 (A): 2.197 0.323 0.634 0.326 0.401 0.188 RESID 7 (A): -5.574 0.615 1.020 2.033 2.618 0.522 RESID 8 (I): 6.648 -0.028 0.629 2.080 0.217 0.559 RESID 9 (F): 3.280 -0.427 -0.803 -0.093 -1.358 -0.489 RESID 10 (E): -1.379 -0.460 -0.583 -0.686 -0.998 -0.387 RESID 11 (K): -5.865 -0.479 0.304 0.864 -1.483 -0.317 RESID 12 (V): 1.457 0.079 0.424 1.689 0.756 0.791 RESID 13 (S): -2.344 -0.067 0.769 1.349 -0.608 0.206 RESID 14 (G): 4.723 ----- 0.517 1.058 ----- 0.097 RESID 15 (I): 3.402 0.435 1.327 -0.174 1.548 0.671 RESID 16 (I): -1.103 0.650 -0.563 -0.292 2.326 0.181 RESID 17 (A): -3.135 0.142 1.983 0.971 -0.473 0.383 RESID 18 (I): -1.162 0.129 -1.388 0.287 0.901 0.208 RESID 19 (N): -0.371 0.378 -0.500 -1.556 0.550 0.248 RESID 20 (E): -2.826 0.339 0.257 -0.603 1.166 0.894 RESID 21 (D): 3.613 -0.106 -1.483 0.898 -0.653 0.426 RESID 22 (V): -3.109 -0.053 -2.024 -1.677 1.264 -0.441 RESID 23 (S): 0.350 -0.009 ----- -5.888 1.614 -0.687 RESID 24 (P): ----- 0.013 -0.730 0.050 2.776 ----- RESID 25 (A): 2.263 0.335 -0.746 -0.330 1.999 -0.132 RESID 26 (E): -7.283 -0.279 -0.569 -0.377 1.513 -0.132 RESID 27 (L): 1.070 -0.011 -0.760 -0.290 1.209 -0.433 RESID 28 (T): -3.124 0.130 -0.877 -0.964 1.749 0.047 RESID 29 (W): -2.679 0.388 -0.695 -0.325 1.870 -0.077 RESID 30 (R): -3.925 0.456 -1.141 -0.748 2.441 -1.525 RESID 31 (S): -2.032 0.587 1.097 -1.193 0.503 -0.124 RESID 32 (T): 0.597 -0.323 0.139 1.402 -0.358 0.302 RESID 33 (D): -3.204 0.032 0.068 -0.661 ----- 0.437 RESID 34 (G): 1.423 ----- -0.518 0.387 ----- 0.119 RESID 35 (D): -1.565 -0.123 0.314 -0.062 -1.089 0.117 RESID 36 (K): 1.632 0.149 0.223 -0.128 -0.007 0.035 RESID 37 (V): 0.158 0.117 -0.141 -0.305 0.600 0.019 RESID 38 (H): 1.995 0.088 0.003 0.086 -0.116 0.731 RESID 39 (T): 4.069 -0.051 0.223 0.143 -0.436 0.449 RESID 40 (V): 0.061 -0.429 0.454 -0.148 -2.170 0.274 RESID 41 (V): 1.257 -0.276 2.478 2.307 -0.099 0.315 RESID 42 (L): 0.443 -0.159 -2.544 1.429 0.171 0.922 RESID 43 (S): -2.140 1.647 0.270 -0.843 -1.657 -0.801 RESID 44 (T): -1.722 0.243 -2.092 -0.235 -0.243 -0.006 RESID 45 (I): -4.763 0.179 -3.614 -3.758 0.982 -0.741 RESID 46 (D): -2.048 0.184 -0.008 -1.007 2.971 0.865 RESID 47 (K): -2.402 0.326 -1.282 -1.122 2.446 0.262 RESID 48 (L): 3.978 -0.125 -1.707 -0.014 1.492 0.642 RESID 49 (Q): 1.019 0.869 0.363 -1.328 0.909 0.024 RESID 50 (A): -4.658 1.134 0.557 -0.234 2.935 0.912 RESID 51 (T): -2.470 0.025 ----- -0.497 -0.366 0.197 RESID 52 (P): ----- 0.237 -0.256 -0.277 0.641 ----- RESID 53 (A): 3.739 0.007 -0.937 0.615 -0.362 0.509 RESID 54 (S): -4.750 -0.102 0.198 -0.970 -0.251 -0.397 RESID 55 (S): 0.777 -0.042 0.991 -0.981 -0.329 -0.061 RESID 56 (E): -0.024 0.141 1.753 -0.776 0.020 0.030 RESID 57 (K): -0.143 -0.175 0.163 1.058 1.568 0.335 RESID 58 (M): -2.136 -0.443 -1.453 -0.022 2.855 -0.066 RESID 59 (M): -2.346 0.899 0.232 -0.232 2.350 -0.914 RESID 60 (L): -5.355 0.549 0.127 -0.636 2.292 0.849 RESID 61 (R): -1.522 0.094 -0.886 0.415 0.866 0.049 RESID 62 (L): 3.232 0.237 0.619 0.691 -2.684 0.454 RESID 63 (I): -2.427 0.135 0.474 0.364 -1.049 -0.321 RESID 64 (G): 5.505 ----- -0.212 2.183 ----- 1.659 RESID 65 (K): -0.907 -0.060 -0.167 0.176 1.800 0.089 RESID 66 (V): -4.367 -0.167 0.630 0.644 0.040 0.318 RESID 67 (D): 7.567 -0.056 1.771 -1.344 -1.534 0.318 RESID 68 (E): 2.540 -0.325 1.329 1.732 -0.012 0.264 RESID 69 (S): 1.846 -0.056 -0.187 0.055 -0.114 0.526 RESID 70 (K): -0.006 0.083 0.880 -0.823 ----- -0.133 RESID 71 (K): 1.052 0.432 0.251 -1.047 ----- -0.634 RESID 72 (R): 0.298 -0.111 0.702 1.078 -0.808 0.224 RESID 73 (K): 3.354 0.178 0.436 0.138 1.149 0.052 RESID 74 (D): 2.871 -0.016 1.591 -0.997 -0.217 0.249 RESID 75 (N): -0.721 0.090 0.862 0.041 0.296 -0.188 RESID 76 (E): 0.930 -0.096 -0.407 -0.212 ----- -0.250 RESID 77 (G): -0.024 ----- 1.130 0.556 ----- 0.050 RESID 78 (N): 1.425 -0.184 0.826 0.275 -1.609 0.375 RESID 79 (E): -1.907 0.267 0.424 -0.050 2.821 -0.016 RESID 80 (V): 7.163 0.082 0.850 0.784 0.375 0.439 RESID 81 (V): 8.356 -0.015 ----- 0.838 0.539 0.299 RESID 82 (P): ----- 0.135 -0.018 -0.562 ----- ----- RESID 83 (K): -2.282 0.379 ----- -2.277 ----- -0.063 RESID 84 (P): ----- -0.122 0.920 0.282 -0.162 ----- RESID 85 (Q): 2.483 -0.058 -0.069 0.354 1.239 -0.017 RESID 86 (R): -3.599 0.480 -0.672 -0.163 2.197 -0.127 RESID 87 (H): -4.429 0.180 0.128 -0.076 3.810 -0.341 RESID 88 (M): 0.900 0.955 -0.388 -0.459 2.668 0.110 RESID 89 (F): -3.716 0.012 -1.222 0.417 1.721 0.124 RESID 90 (S): 0.581 0.703 0.229 -0.964 -0.664 -0.769 RESID 91 (F): -0.717 0.040 -0.546 -0.035 1.067 0.759 RESID 92 (N): -1.359 0.297 0.387 -1.598 -0.853 0.090 RESID 93 (N): 1.176 -0.140 -0.804 0.769 0.554 -0.897 RESID 94 (R): 9.542 -0.481 -0.713 0.123 ----- 0.563 RESID 95 (T): -0.306 -0.051 1.002 0.233 -0.293 -0.182 RESID 96 (V): 1.493 0.058 0.158 0.119 0.097 -0.427 RESID 97 (M): 1.811 -1.276 -0.457 ----- ----- -0.183 RESID 98 (D): -2.678 -0.011 -0.070 -0.816 -0.499 0.805 RESID 99 (N): 3.106 -0.024 1.840 -0.104 -0.573 0.393 RESID 100 (I): 1.953 -0.326 -0.342 -0.165 -1.809 0.602 RESID 101 (K): -0.155 -0.286 -2.113 0.757 1.219 0.788 RESID 102 (M): 1.190 -0.268 0.949 -0.090 -0.505 0.040 RESID 103 (T): 0.402 -0.135 -0.122 0.608 -0.501 0.177 RESID 104 (L): -1.693 -0.085 -0.233 -0.914 1.497 -0.239 RESID 105 (Q): 1.912 0.152 0.578 0.254 0.248 0.816 RESID 106 (Q): -0.823 -0.063 0.456 0.632 0.089 -0.065 RESID 107 (I): 1.272 -0.275 0.047 1.412 0.656 -0.155 RESID 108 (I): -4.368 -0.022 0.832 -0.043 0.482 0.568 RESID 109 (S): -0.203 0.161 0.579 0.150 -0.164 -0.488 RESID 110 (R): -0.188 0.211 0.207 -0.499 0.574 0.439 RESID 111 (Y): -1.030 0.413 -1.951 -1.980 0.122 0.228 RESID 112 (K): -0.486 0.338 -0.865 -2.047 0.274 0.281 RESID 113 (D): 2.209 0.173 -1.359 ----- 0.469 0.307 RESID 114 (A): 2.442 0.148 -0.213 -0.654 -0.237 0.532 DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 108 Average Difference: -0.021 +/- 3.092 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 118 Average Difference: -0.091 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 108 Average Difference: 0.021 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 111 Average Difference: 0.103 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 100 Average Difference: -0.512 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 108 Average Difference: -0.118 +/- 0.476 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 114.679 -1.262 RESID 2 (S): HA 4.355 4.355 4.463 -0.108 RESID 2 (S): CA 58.647 58.647 58.694 -0.047 RESID 2 (S): CB 63.504 63.504 64.007 -0.502 RESID 2 (S): H 8.096 8.096 8.250 -0.154 RESID 3 (H): HA 4.677 4.677 4.705 -0.028 RESID 3 (H): C 173.601 173.601 173.367 0.234 RESID 3 (H): CA 56.229 56.229 55.209 1.020 RESID 3 (H): CB 31.323 31.323 28.892 2.431 RESID 4 (S): N 113.555 113.555 112.077 1.478 RESID 4 (S): HA 5.483 5.483 5.006 0.477 RESID 4 (S): C 173.624 173.624 172.613 1.011 RESID 4 (S): CA 56.904 56.904 57.976 -1.072 RESID 4 (S): CB 65.900 65.900 65.905 -0.005 RESID 4 (S): H 7.865 7.865 7.595 0.270 RESID 5 (G): N 107.050 107.050 106.987 0.063 RESID 5 (G): C 170.915 170.915 172.064 -1.149 RESID 5 (G): CA 45.417 45.417 44.785 0.632 RESID 5 (G): H 8.370 8.370 8.785 -0.415 RESID 6 (A): N 125.347 125.347 123.165 2.182 RESID 6 (A): HA 4.953 4.953 4.635 0.318 RESID 6 (A): C 176.816 176.816 176.262 0.554 RESID 6 (A): CA 52.605 52.605 52.310 0.295 RESID 6 (A): CB 19.373 19.373 19.045 0.328 RESID 6 (A): H 8.671 8.671 8.448 0.223 RESID 7 (A): N 120.077 120.077 126.311 -6.234 RESID 7 (A): HA 4.662 4.662 4.437 0.225 RESID 7 (A): C 176.697 176.697 175.841 0.856 RESID 7 (A): CA 51.668 51.668 49.839 1.829 RESID 7 (A): CB 24.048 24.048 21.710 2.338 RESID 7 (A): H 8.391 8.391 8.041 0.350 RESID 8 (I): N 125.517 125.517 120.548 4.969 RESID 8 (I): HA 4.987 4.987 4.801 0.186 RESID 8 (I): C 175.327 175.327 174.898 0.429 RESID 8 (I): CA 59.844 59.844 60.991 -1.147 RESID 8 (I): CB 39.589 39.589 40.947 -1.358 RESID 8 (I): H 9.383 9.383 8.164 1.219 RESID 9 (F): N 128.853 128.853 127.854 0.999 RESID 9 (F): HA 4.317 4.317 4.517 -0.200 RESID 9 (F): C 173.920 173.920 175.428 -1.508 RESID 9 (F): CA 56.118 56.118 54.964 1.154 RESID 9 (F): CB 39.825 39.825 39.047 0.778 RESID 9 (F): H 8.467 8.467 9.092 -0.625 RESID 10 (E): N 126.396 126.396 125.687 0.709 RESID 10 (E): HA 3.202 3.202 3.583 -0.381 RESID 10 (E): C 175.226 175.226 175.517 -0.291 RESID 10 (E): CA 56.680 56.680 59.182 -2.502 RESID 10 (E): CB 26.695 26.695 28.169 -1.474 RESID 10 (E): H 8.769 8.769 8.219 0.550 RESID 11 (K): N 105.585 105.585 116.064 -10.479 RESID 11 (K): HA 3.402 3.402 4.405 -1.003 RESID 11 (K): C 175.596 175.596 175.540 0.056 RESID 11 (K): CA 58.448 58.448 56.173 2.275 RESID 11 (K): CB 30.134 30.134 35.171 -5.037 RESID 11 (K): H 7.931 7.931 8.156 -0.225 RESID 12 (V): N 123.819 123.819 124.285 -0.466 RESID 12 (V): HA 4.417 4.417 4.404 0.013 RESID 12 (V): C 175.188 175.188 174.279 0.909 RESID 12 (V): CA 61.685 61.685 60.786 0.899 RESID 12 (V): CB 34.179 34.179 33.805 0.374 RESID 12 (V): H 7.954 7.954 7.815 0.139 RESID 13 (S): N 121.981 121.981 123.553 -1.572 RESID 13 (S): HA 4.624 4.624 4.789 -0.165 RESID 13 (S): C 175.408 175.408 174.455 0.953 RESID 13 (S): CA 59.766 59.766 58.083 1.683 RESID 13 (S): CB 63.591 63.591 64.121 -0.530 RESID 13 (S): H 8.895 8.895 8.701 0.194 RESID 14 (G): N 113.215 113.215 110.385 2.830 RESID 14 (G): C 172.790 172.790 172.388 0.402 RESID 14 (G): CA 46.537 46.537 45.120 1.417 RESID 14 (G): H 8.287 8.287 8.823 -0.536 RESID 15 (I): N 123.244 123.244 119.815 3.429 RESID 15 (I): HA 4.820 4.820 4.387 0.433 RESID 15 (I): C 175.417 175.417 174.038 1.379 RESID 15 (I): CA 59.303 59.303 59.671 -0.368 RESID 15 (I): CB 41.796 41.796 40.327 1.469 RESID 15 (I): H 8.330 8.330 7.215 1.115 RESID 16 (I): N 127.640 127.640 128.545 -0.905 RESID 16 (I): HA 4.967 4.967 4.557 0.410 RESID 16 (I): C 173.248 173.248 173.953 -0.705 RESID 16 (I): CA 59.812 59.812 60.073 -0.261 RESID 16 (I): CB 41.723 41.723 39.626 2.098 RESID 16 (I): H 9.438 9.438 9.265 0.173 RESID 17 (A): N 127.760 127.760 130.809 -3.049 RESID 17 (A): HA 5.105 5.105 4.996 0.109 RESID 17 (A): C 177.510 177.510 175.557 1.953 RESID 17 (A): CA 51.445 51.445 50.367 1.078 RESID 17 (A): CB 22.161 22.161 22.768 -0.607 RESID 17 (A): H 8.968 8.968 8.941 0.027 RESID 18 (I): N 122.269 122.269 123.074 -0.805 RESID 18 (I): HA 4.591 4.591 4.470 0.121 RESID 18 (I): C 174.334 174.334 175.923 -1.589 RESID 18 (I): CA 60.656 60.656 60.574 0.082 RESID 18 (I): CB 39.064 39.064 38.358 0.706 RESID 18 (I): H 8.665 8.665 8.473 0.192 RESID 19 (N): N 127.568 127.568 127.456 0.112 RESID 19 (N): HA 5.080 5.080 4.740 0.340 RESID 19 (N): C 174.784 174.784 175.353 -0.569 RESID 19 (N): CA 51.638 51.638 53.231 -1.593 RESID 19 (N): CB 39.591 39.591 38.969 0.622 RESID 19 (N): H 9.378 9.378 9.130 0.248 RESID 20 (E): N 121.587 121.587 123.539 -1.952 RESID 20 (E): HA 4.703 4.703 4.386 0.317 RESID 20 (E): C 176.152 176.152 175.457 0.695 RESID 20 (E): CA 55.891 55.891 56.955 -1.064 RESID 20 (E): CB 30.867 30.867 29.961 0.906 RESID 20 (E): H 9.046 9.046 7.900 1.146 RESID 21 (D): N 121.077 121.077 117.449 3.628 RESID 21 (D): HA 4.619 4.619 4.703 -0.084 RESID 21 (D): C 175.688 175.688 175.850 -0.162 RESID 21 (D): CA 55.512 55.512 54.340 1.172 RESID 21 (D): CB 40.476 40.476 41.419 -0.943 RESID 21 (D): H 8.724 8.724 8.095 0.629 RESID 22 (V): N 113.035 113.035 117.451 -4.416 RESID 22 (V): HA 4.318 4.318 4.523 -0.205 RESID 22 (V): C 173.445 173.445 176.107 -2.662 RESID 22 (V): CA 59.049 59.049 59.807 -0.758 RESID 22 (V): CB 34.022 34.022 33.995 0.027 RESID 22 (V): H 6.844 6.844 7.381 -0.537 RESID 23 (S): N 114.945 114.945 114.918 0.027 RESID 23 (S): HA 4.735 4.735 4.468 0.267 RESID 23 (S): CA 53.765 53.765 59.679 -5.914 RESID 23 (S): CB 64.743 64.743 61.422 3.321 RESID 23 (S): H 8.046 8.046 8.309 -0.263 RESID 24 (P): HA 4.768 4.768 4.575 0.193 RESID 24 (P): C 174.807 174.807 175.923 -1.116 RESID 24 (P): CA 62.760 62.760 61.985 0.775 RESID 24 (P): CB 34.741 34.741 31.877 2.864 RESID 25 (A): N 120.415 120.415 128.831 -8.416 RESID 25 (A): HA 4.515 4.515 4.459 0.056 RESID 25 (A): C 175.790 175.790 177.246 -1.456 RESID 25 (A): CA 52.533 52.533 52.524 0.009 RESID 25 (A): CB 20.582 20.582 19.243 1.339 RESID 25 (A): H 7.979 7.979 8.515 -0.536 RESID 26 (E): N 115.395 115.395 123.656 -8.261 RESID 26 (E): HA 5.039 5.039 5.184 -0.145 RESID 26 (E): C 174.619 174.619 174.899 -0.280 RESID 26 (E): CA 54.029 54.029 53.473 0.556 RESID 26 (E): CB 34.616 34.616 33.015 1.601 RESID 26 (E): H 7.851 7.851 8.128 -0.277 RESID 27 (L): N 124.661 124.661 122.761 1.900 RESID 27 (L): HA 5.026 5.026 4.933 0.093 RESID 27 (L): C 174.740 174.740 175.375 -0.635 RESID 27 (L): CA 53.781 53.781 54.084 -0.304 RESID 27 (L): CB 45.609 45.609 44.454 1.155 RESID 27 (L): H 8.898 8.898 9.312 -0.414 RESID 28 (T): N 121.731 121.731 124.790 -3.059 RESID 28 (T): HA 5.207 5.207 5.103 0.104 RESID 28 (T): C 172.661 172.661 173.423 -0.762 RESID 28 (T): CA 61.178 61.178 62.774 -1.596 RESID 28 (T): CB 71.422 71.422 69.715 1.707 RESID 28 (T): H 9.283 9.283 9.303 -0.020 RESID 29 (W): N 128.950 128.950 131.290 -2.340 RESID 29 (W): HA 5.431 5.431 5.252 0.179 RESID 29 (W): C 173.939 173.939 174.634 -0.695 RESID 29 (W): CA 55.782 55.782 55.901 -0.118 RESID 29 (W): CB 32.177 32.177 30.830 1.347 RESID 29 (W): H 9.399 9.399 9.467 -0.068 RESID 30 (R): N 126.402 126.402 129.559 -3.157 RESID 30 (R): HA 4.829 4.829 4.402 0.427 RESID 30 (R): C 174.751 174.751 175.743 -0.992 RESID 30 (R): CA 53.389 53.389 54.377 -0.988 RESID 30 (R): CB 33.818 33.818 32.036 1.782 RESID 30 (R): H 7.613 7.613 9.119 -1.506 RESID 31 (S): N 118.353 118.353 120.727 -2.374 RESID 31 (S): HA 4.138 4.138 3.686 0.452 RESID 31 (S): C 176.426 176.426 175.488 0.938 RESID 31 (S): CA 58.013 58.013 59.933 -1.920 RESID 31 (S): CB 64.081 64.081 63.307 0.774 RESID 31 (S): H 8.086 8.086 7.844 0.242 RESID 32 (T): N 119.213 119.213 115.932 3.281 RESID 32 (T): HA 3.856 3.856 4.161 -0.305 RESID 32 (T): C 175.664 175.664 175.659 0.005 RESID 32 (T): CA 66.142 66.142 65.299 0.843 RESID 32 (T): CB 68.446 68.446 69.019 -0.573 RESID 32 (T): H 8.556 8.556 8.380 0.176 RESID 33 (D): N 117.260 117.260 121.191 -3.931 RESID 33 (D): HA 4.627 4.627 4.607 0.020 RESID 33 (D): C 177.098 177.098 176.852 0.246 RESID 33 (D): CA 54.367 54.367 55.295 -0.928 RESID 33 (D): H 8.236 8.236 8.393 -0.157 RESID 34 (G): N 109.136 109.136 105.160 3.976 RESID 34 (G): C 173.778 173.778 174.286 -0.508 RESID 34 (G): CA 45.399 45.399 45.245 0.154 RESID 34 (G): H 7.935 7.935 8.341 -0.406 RESID 35 (D): N 117.913 117.913 119.439 -1.526 RESID 35 (D): HA 4.530 4.530 4.662 -0.132 RESID 35 (D): C 175.403 175.403 175.925 -0.522 RESID 35 (D): CA 54.811 54.811 54.776 0.035 RESID 35 (D): CB 41.042 41.042 41.495 -0.453 RESID 35 (D): H 8.271 8.271 8.545 -0.274 RESID 36 (K): N 120.335 120.335 119.426 0.909 RESID 36 (K): HA 4.907 4.907 4.652 0.255 RESID 36 (K): C 174.651 174.651 174.297 0.354 RESID 36 (K): CA 55.407 55.407 55.393 0.014 RESID 36 (K): CB 35.834 35.834 35.551 0.283 RESID 36 (K): H 7.769 7.769 7.544 0.225 RESID 37 (V): N 121.484 121.484 122.130 -0.646 RESID 37 (V): HA 5.315 5.315 5.170 0.145 RESID 37 (V): C 175.069 175.069 175.168 -0.099 RESID 37 (V): CA 60.098 60.098 60.243 -0.145 RESID 37 (V): CB 36.058 36.058 35.144 0.914 RESID 37 (V): H 8.582 8.582 8.514 0.068 RESID 38 (H): N 125.660 125.660 125.350 0.310 RESID 38 (H): HA 5.084 5.084 4.894 0.190 RESID 38 (H): C 173.268 173.268 173.519 -0.251 RESID 38 (H): CA 56.068 56.068 55.678 0.390 RESID 38 (H): CB 34.088 34.088 34.004 0.084 RESID 38 (H): H 9.621 9.621 8.900 0.721 RESID 39 (T): N 124.752 124.752 119.846 4.906 RESID 39 (T): HA 5.139 5.139 4.939 0.200 RESID 39 (T): C 173.208 173.208 173.198 0.010 RESID 39 (T): CA 61.518 61.518 61.291 0.227 RESID 39 (T): CB 70.665 70.665 70.923 -0.258 RESID 39 (T): H 8.527 8.527 7.969 0.558 RESID 40 (V): N 126.002 126.002 125.713 0.289 RESID 40 (V): HA 3.924 3.924 4.246 -0.322 RESID 40 (V): C 174.731 174.731 173.872 0.859 RESID 40 (V): CA 60.350 60.350 60.924 -0.574 RESID 40 (V): CB 34.365 34.365 35.818 -1.453 RESID 40 (V): H 9.388 9.388 9.024 0.364 RESID 41 (V): N 129.872 129.872 128.341 1.531 RESID 41 (V): HA 3.984 3.984 4.274 -0.290 RESID 41 (V): C 179.410 179.410 176.280 3.130 RESID 41 (V): CA 63.616 63.616 61.709 1.907 RESID 41 (V): CB 30.988 30.988 30.680 0.308 RESID 41 (V): H 9.054 9.054 8.988 0.066 RESID 42 (L): N 130.076 130.076 128.434 1.642 RESID 42 (L): HA 3.954 3.954 4.139 -0.185 RESID 42 (L): C 176.121 176.121 178.236 -2.115 RESID 42 (L): CA 58.622 58.622 57.122 1.500 RESID 42 (L): CB 40.823 40.823 40.607 0.216 RESID 42 (L): H 9.193 9.193 8.189 1.004 RESID 43 (S): N 109.703 109.703 112.259 -2.556 RESID 43 (S): HA 3.944 3.944 2.365 1.579 RESID 43 (S): C 175.455 175.455 175.127 0.328 RESID 43 (S): CA 59.442 59.442 60.780 -1.338 RESID 43 (S): CB 61.299 61.299 62.618 -1.319 RESID 43 (S): H 6.961 6.961 8.303 -1.342 RESID 44 (T): N 110.409 110.409 114.773 -4.364 RESID 44 (T): HA 4.519 4.519 4.216 0.303 RESID 44 (T): C 173.493 173.493 175.466 -1.973 RESID 44 (T): CA 62.076 62.076 62.808 -0.732 RESID 44 (T): CB 69.788 69.788 69.447 0.341 RESID 44 (T): H 7.657 7.657 7.830 -0.173 RESID 45 (I): N 120.972 120.972 125.838 -4.866 RESID 45 (I): HA 4.325 4.325 4.014 0.311 RESID 45 (I): C 173.882 173.882 176.666 -2.784 RESID 45 (I): CA 58.040 58.040 61.432 -3.392 RESID 45 (I): CB 36.500 36.500 35.027 1.473 RESID 45 (I): H 7.089 7.089 7.854 -0.765 RESID 46 (D): N 126.759 126.759 130.952 -4.193 RESID 46 (D): HA 4.662 4.662 4.494 0.168 RESID 46 (D): C 175.424 175.424 175.773 -0.349 RESID 46 (D): CA 55.017 55.017 56.509 -1.492 RESID 46 (D): CB 44.583 44.583 41.817 2.766 RESID 46 (D): H 9.372 9.372 8.566 0.806 RESID 47 (K): N 111.663 111.663 114.241 -2.578 RESID 47 (K): HA 4.753 4.753 4.542 0.211 RESID 47 (K): C 172.574 172.574 174.033 -1.459 RESID 47 (K): CA 54.615 54.615 55.109 -0.494 RESID 47 (K): CB 36.196 36.196 35.681 0.515 RESID 47 (K): H 7.522 7.522 7.488 0.034 RESID 48 (L): N 123.295 123.295 120.431 2.864 RESID 48 (L): HA 5.143 5.143 4.860 0.283 RESID 48 (L): C 174.770 174.770 176.410 -1.640 RESID 48 (L): CA 52.936 52.936 53.882 -0.946 RESID 48 (L): CB 45.580 45.580 44.713 0.867 RESID 48 (L): H 8.938 8.938 8.389 0.549 RESID 49 (Q): N 120.979 120.979 119.606 1.373 RESID 49 (Q): HA 5.512 5.512 4.629 0.883 RESID 49 (Q): C 174.626 174.626 174.069 0.557 RESID 49 (Q): CA 53.631 53.631 55.191 -1.560 RESID 49 (Q): CB 34.089 34.089 33.270 0.819 RESID 49 (Q): H 9.246 9.246 8.372 0.874 RESID 50 (A): N 122.440 122.440 124.763 -2.323 RESID 50 (A): HA 5.808 5.808 4.880 0.928 RESID 50 (A): C 177.277 177.277 176.250 1.027 RESID 50 (A): CA 50.621 50.621 50.986 -0.366 RESID 50 (A): CB 24.523 24.523 21.575 2.948 RESID 50 (A): H 9.365 9.365 8.275 1.090 RESID 51 (T): N 114.289 114.289 117.233 -2.944 RESID 51 (T): HA 4.615 4.615 4.248 0.367 RESID 51 (T): CA 59.197 59.197 61.651 -2.454 RESID 51 (T): CB 67.937 67.937 68.439 -0.502 RESID 51 (T): H 8.368 8.368 8.423 -0.055 RESID 52 (P): HA 4.531 4.531 4.332 0.199 RESID 52 (P): C 178.380 178.380 177.882 0.498 RESID 52 (P): CA 62.375 62.375 62.960 -0.585 RESID 52 (P): CB 32.640 32.640 32.057 0.583 RESID 53 (A): N 126.235 126.235 123.008 3.227 RESID 53 (A): HA 4.030 4.030 4.081 -0.051 RESID 53 (A): C 177.700 177.700 178.625 -0.925 RESID 53 (A): CA 54.795 54.795 54.285 0.510 RESID 53 (A): CB 18.019 18.019 18.702 -0.683 RESID 53 (A): H 9.122 9.122 8.348 0.774 RESID 54 (S): N 107.216 107.216 112.907 -5.691 RESID 54 (S): HA 4.238 4.238 4.392 -0.154 RESID 54 (S): C 174.957 174.957 174.379 0.578 RESID 54 (S): CA 58.260 58.260 59.638 -1.378 RESID 54 (S): CB 63.120 63.120 63.110 0.010 RESID 54 (S): H 7.620 7.620 8.091 -0.471 RESID 55 (S): N 117.523 117.523 116.378 1.145 RESID 55 (S): HA 4.469 4.469 4.598 -0.129 RESID 55 (S): C 174.952 174.952 173.679 1.273 RESID 55 (S): CA 57.500 57.500 57.497 0.003 RESID 55 (S): CB 63.801 63.801 64.412 -0.611 RESID 55 (S): H 7.676 7.676 7.944 -0.268 RESID 56 (E): N 124.557 124.557 124.846 -0.289 RESID 56 (E): HA 4.179 4.179 4.164 0.015 RESID 56 (E): C 177.924 177.924 176.364 1.560 RESID 56 (E): CA 57.661 57.661 57.279 0.382 RESID 56 (E): CB 29.829 29.829 30.083 -0.254 RESID 56 (E): H 8.844 8.844 8.734 0.110 RESID 57 (K): N 119.220 119.220 120.033 -0.813 RESID 57 (K): HA 4.296 4.296 4.366 -0.070 RESID 57 (K): C 175.667 175.667 175.643 0.024 RESID 57 (K): CA 55.855 55.855 55.053 0.802 RESID 57 (K): CB 33.855 33.855 32.094 1.761 RESID 57 (K): H 8.259 8.259 7.834 0.425 RESID 58 (M): N 123.270 123.270 125.107 -1.837 RESID 58 (M): HA 4.288 4.288 4.452 -0.164 RESID 58 (M): C 174.107 174.107 175.845 -1.738 RESID 58 (M): CA 55.067 55.067 55.272 -0.205 RESID 58 (M): CB 35.381 35.381 32.576 2.805 RESID 58 (M): H 8.811 8.811 8.788 0.023 RESID 59 (M): N 120.490 120.490 122.217 -1.727 RESID 59 (M): HA 5.873 5.873 5.120 0.753 RESID 59 (M): C 174.459 174.459 173.965 0.494 RESID 59 (M): CA 54.903 54.903 55.306 -0.403 RESID 59 (M): CB 39.231 39.231 37.204 2.027 RESID 59 (M): H 8.395 8.395 8.686 -0.291 RESID 60 (L): N 118.105 118.105 122.447 -4.342 RESID 60 (L): HA 5.664 5.664 4.996 0.668 RESID 60 (L): C 175.664 175.664 175.334 0.330 RESID 60 (L): CA 53.128 53.128 53.967 -0.839 RESID 60 (L): CB 47.435 47.435 45.314 2.121 RESID 60 (L): H 9.103 9.103 9.468 -0.365 RESID 61 (R): N 120.757 120.757 121.128 -0.371 RESID 61 (R): HA 5.458 5.458 5.533 -0.075 RESID 61 (R): C 173.515 173.515 174.542 -1.027 RESID 61 (R): CA 54.724 54.724 54.060 0.664 RESID 61 (R): CB 35.132 35.132 33.274 1.858 RESID 61 (R): H 9.287 9.287 8.319 0.968 RESID 62 (L): N 127.139 127.139 123.318 3.821 RESID 62 (L): HA 5.029 5.029 4.850 0.179 RESID 62 (L): C 175.440 175.440 175.125 0.315 RESID 62 (L): CA 54.400 54.400 53.534 0.866 RESID 62 (L): CB 43.103 43.103 45.637 -2.534 RESID 62 (L): H 9.307 9.307 9.032 0.275 RESID 63 (I): N 123.292 123.292 126.545 -3.253 RESID 63 (I): HA 4.588 4.588 4.632 -0.044 RESID 63 (I): C 176.319 176.319 176.175 0.144 RESID 63 (I): CA 59.387 59.387 58.515 0.872 RESID 63 (I): CB 38.121 38.121 38.382 -0.261 RESID 63 (I): H 8.891 8.891 8.740 0.151 RESID 64 (G): N 115.565 115.565 114.456 1.109 RESID 64 (G): C 172.551 172.551 172.814 -0.263 RESID 64 (G): CA 45.429 45.429 43.614 1.815 RESID 64 (G): H 9.356 9.356 8.156 1.200 RESID 65 (K): N 119.442 119.442 120.513 -1.071 RESID 65 (K): HA 4.295 4.295 4.270 0.025 RESID 65 (K): C 176.205 176.205 176.194 0.011 RESID 65 (K): CA 56.588 56.588 56.638 -0.050 RESID 65 (K): CB 34.353 34.353 32.779 1.574 RESID 65 (K): H 8.361 8.361 8.215 0.146 RESID 66 (V): N 122.131 122.131 125.088 -2.957 RESID 66 (V): HA 4.086 4.086 4.194 -0.108 RESID 66 (V): C 175.265 175.265 174.564 0.701 RESID 66 (V): CA 62.063 62.063 61.293 0.770 RESID 66 (V): CB 33.264 33.264 32.986 0.278 RESID 66 (V): H 8.637 8.637 8.295 0.342 RESID 67 (D): N 125.510 125.510 116.645 8.865 RESID 67 (D): HA 4.727 4.727 4.623 0.104 RESID 67 (D): C 176.708 176.708 174.823 1.885 RESID 67 (D): CA 53.140 53.140 54.002 -0.862 RESID 67 (D): CB 40.930 40.930 41.682 -0.752 RESID 67 (D): H 8.460 8.460 8.152 0.308 RESID 68 (E): N 124.449 124.449 122.117 2.332 RESID 68 (E): HA 4.088 4.088 4.485 -0.397 RESID 68 (E): C 177.451 177.451 176.543 0.908 RESID 68 (E): CA 57.855 57.855 56.625 1.230 RESID 68 (E): CB 29.677 29.677 29.660 0.017 RESID 68 (E): H 8.752 8.752 8.760 -0.008 RESID 69 (S): N 115.515 115.515 113.254 2.261 RESID 69 (S): HA 4.329 4.329 4.447 -0.118 RESID 69 (S): C 175.277 175.277 175.497 -0.220 RESID 69 (S): CA 60.139 60.139 58.621 1.518 RESID 69 (S): CB 63.223 63.223 64.090 -0.867 RESID 69 (S): H 8.497 8.497 8.048 0.449 RESID 70 (K): N 121.733 121.733 122.088 -0.355 RESID 70 (K): HA 4.410 4.410 4.233 0.177 RESID 70 (K): C 177.124 177.124 176.409 0.715 RESID 70 (K): CA 55.324 55.324 56.617 -1.293 RESID 70 (K): H 7.689 7.689 7.819 -0.130 RESID 71 (K): N 121.012 121.012 117.878 3.134 RESID 71 (K): HA 4.407 4.407 4.013 0.394 RESID 71 (K): C 176.175 176.175 175.981 0.194 RESID 71 (K): CA 56.612 56.612 57.064 -0.452 RESID 71 (K): H 7.750 7.750 8.404 -0.654 RESID 72 (R): N 122.064 122.064 119.083 2.981 RESID 72 (R): HA 4.601 4.601 4.604 -0.003 RESID 72 (R): C 175.228 175.228 174.623 0.605 RESID 72 (R): CA 54.929 54.929 53.953 0.976 RESID 72 (R): CB 32.325 32.325 32.538 -0.213 RESID 72 (R): H 8.420 8.420 7.756 0.664 RESID 73 (K): N 121.217 121.217 118.087 3.130 RESID 73 (K): HA 4.933 4.933 4.563 0.370 RESID 73 (K): C 177.010 177.010 176.452 0.558 RESID 73 (K): CA 55.205 55.205 55.566 -0.361 RESID 73 (K): CB 34.680 34.680 34.425 0.255 RESID 73 (K): H 8.401 8.401 8.303 0.098 RESID 74 (D): N 122.025 122.025 120.043 1.982 RESID 74 (D): HA 4.710 4.710 4.763 -0.053 RESID 74 (D): C 177.475 177.475 176.211 1.264 RESID 74 (D): CA 52.756 52.756 53.858 -1.102 RESID 74 (D): CB 41.022 41.022 41.256 -0.234 RESID 74 (D): H 8.582 8.582 8.802 -0.220 RESID 75 (N): N 116.228 116.228 115.397 0.831 RESID 75 (N): HA 4.536 4.536 4.405 0.131 RESID 75 (N): C 175.999 175.999 173.973 2.026 RESID 75 (N): CA 54.853 54.853 54.916 -0.063 RESID 75 (N): CB 38.132 38.132 38.020 0.112 RESID 75 (N): H 8.433 8.433 8.753 -0.320 RESID 76 (E): N 118.958 118.958 119.748 -0.790 RESID 76 (E): HA 4.381 4.381 4.535 -0.154 RESID 76 (E): C 176.556 176.556 176.668 -0.112 RESID 76 (E): CA 56.163 56.163 56.249 -0.086 RESID 76 (E): H 8.162 8.162 7.932 0.230 RESID 77 (G): N 108.062 108.062 111.322 -3.260 RESID 77 (G): C 174.247 174.247 173.704 0.543 RESID 77 (G): CA 45.210 45.210 45.944 -0.735 RESID 77 (G): H 8.106 8.106 8.622 -0.516 RESID 78 (N): N 119.929 119.929 116.915 3.014 RESID 78 (N): HA 4.746 4.746 4.868 -0.122 RESID 78 (N): C 175.035 175.035 173.438 1.597 RESID 78 (N): CA 52.795 52.795 52.400 0.395 RESID 78 (N): CB 38.945 38.945 41.343 -2.398 RESID 78 (N): H 8.569 8.569 8.014 0.555 RESID 79 (E): N 121.658 121.658 124.892 -3.234 RESID 79 (E): HA 4.481 4.481 4.449 0.032 RESID 79 (E): C 176.302 176.302 175.309 0.993 RESID 79 (E): CA 56.662 56.662 55.941 0.722 RESID 79 (E): CB 30.643 30.643 30.376 0.267 RESID 79 (E): H 8.691 8.691 8.683 0.008 RESID 80 (V): N 123.997 123.997 121.886 2.111 RESID 80 (V): HA 4.255 4.255 4.606 -0.351 RESID 80 (V): C 175.544 175.544 174.092 1.452 RESID 80 (V): CA 61.293 61.293 59.787 1.506 RESID 80 (V): CB 33.543 33.543 34.956 -1.413 RESID 80 (V): H 8.581 8.581 8.408 0.173 RESID 81 (V): N 126.545 126.545 118.704 7.841 RESID 81 (V): HA 4.426 4.426 4.447 -0.021 RESID 81 (V): CA 59.551 59.551 58.419 1.132 RESID 81 (V): CB 32.894 32.894 31.694 1.200 RESID 81 (V): H 8.407 8.407 8.220 0.187 RESID 82 (P): HA 4.432 4.432 4.331 0.101 RESID 82 (P): C 176.036 176.036 175.847 0.189 RESID 82 (P): CA 62.565 62.565 63.227 -0.662 RESID 83 (K): N 121.727 121.727 124.203 -2.476 RESID 83 (K): HA 4.551 4.551 4.331 0.220 RESID 83 (K): CA 53.779 53.779 55.092 -1.313 RESID 83 (K): H 8.316 8.316 8.325 -0.009 RESID 84 (P): HA 4.293 4.293 4.452 -0.159 RESID 84 (P): C 176.883 176.883 176.011 0.872 RESID 84 (P): CA 62.476 62.476 62.310 0.166 RESID 84 (P): CB 32.441 32.441 32.615 -0.174 RESID 85 (Q): N 121.423 121.423 118.989 2.434 RESID 85 (Q): HA 4.145 4.145 4.271 -0.126 RESID 85 (Q): C 175.026 175.026 174.959 0.067 RESID 85 (Q): CA 56.041 56.041 55.671 0.370 RESID 85 (Q): CB 29.809 29.809 28.943 0.866 RESID 85 (Q): H 8.471 8.471 8.508 -0.037 RESID 86 (R): N 120.972 120.972 125.641 -4.669 RESID 86 (R): HA 5.187 5.187 4.764 0.423 RESID 86 (R): C 175.091 175.091 175.583 -0.492 RESID 86 (R): CA 54.392 54.392 54.785 -0.393 RESID 86 (R): CB 33.428 33.428 30.794 2.634 RESID 86 (R): H 8.265 8.265 8.582 -0.317 RESID 87 (H): N 120.390 120.390 124.875 -4.485 RESID 87 (H): HA 4.745 4.745 4.627 0.118 RESID 87 (H): C 173.730 173.730 173.874 -0.144 RESID 87 (H): CA 54.207 54.207 54.541 -0.334 RESID 87 (H): CB 33.597 33.597 30.298 3.299 RESID 87 (H): H 8.590 8.590 8.977 -0.387 RESID 88 (M): N 126.611 126.611 123.559 3.052 RESID 88 (M): HA 5.320 5.320 4.406 0.914 RESID 88 (M): C 173.520 173.520 174.213 -0.693 RESID 88 (M): CA 54.782 54.782 55.454 -0.672 RESID 88 (M): CB 35.451 35.451 33.705 1.746 RESID 88 (M): H 8.716 8.716 8.689 0.027 RESID 89 (F): N 122.328 122.328 124.360 -2.032 RESID 89 (F): HA 5.210 5.210 5.505 -0.295 RESID 89 (F): C 174.448 174.448 175.367 -0.919 RESID 89 (F): CA 56.452 56.452 56.005 0.446 RESID 89 (F): CB 44.088 44.088 42.510 1.578 RESID 89 (F): H 8.989 8.989 9.273 -0.284 RESID 90 (S): N 116.094 116.094 120.156 -4.062 RESID 90 (S): HA 5.681 5.681 4.988 0.693 RESID 90 (S): C 173.094 173.094 173.975 -0.881 RESID 90 (S): CA 56.645 56.645 57.935 -1.290 RESID 90 (S): CB 64.824 64.824 63.574 1.250 RESID 90 (S): H 8.680 8.680 8.732 -0.052 RESID 91 (F): N 120.812 120.812 124.614 -3.802 RESID 91 (F): HA 4.894 4.894 4.625 0.269 RESID 91 (F): C 174.500 174.500 176.510 -2.010 RESID 91 (F): CA 57.402 57.402 58.252 -0.850 RESID 91 (F): CB 43.327 43.327 40.428 2.899 RESID 91 (F): H 9.050 9.050 8.642 0.408 RESID 92 (N): N 115.876 115.876 116.450 -0.574 RESID 92 (N): HA 5.102 5.102 4.783 0.319 RESID 92 (N): C 174.901 174.901 173.355 1.546 RESID 92 (N): CA 52.207 52.207 53.511 -1.304 RESID 92 (N): CB 39.864 39.864 39.442 0.422 RESID 92 (N): H 9.135 9.135 8.930 0.205 RESID 93 (N): N 118.335 118.335 116.888 1.447 RESID 93 (N): HA 4.901 4.901 4.900 0.001 RESID 93 (N): C 174.579 174.579 174.773 -0.194 RESID 93 (N): CA 53.028 53.028 52.801 0.227 RESID 93 (N): CB 41.802 41.802 40.888 0.914 RESID 93 (N): H 7.271 7.271 7.885 -0.614 RESID 94 (R): N 129.027 129.027 120.195 8.832 RESID 94 (R): HA 3.865 3.865 4.284 -0.419 RESID 94 (R): C 176.782 176.782 177.002 -0.220 RESID 94 (R): CA 59.051 59.051 59.408 -0.357 RESID 94 (R): H 9.334 9.334 8.789 0.545 RESID 95 (T): N 115.756 115.756 116.104 -0.348 RESID 95 (T): HA 4.028 4.028 4.125 -0.097 RESID 95 (T): C 176.742 176.742 176.606 0.136 RESID 95 (T): CA 66.325 66.325 66.215 0.110 RESID 95 (T): CB 68.281 68.281 68.171 0.110 RESID 95 (T): H 8.000 8.000 8.163 -0.163 RESID 96 (V): N 121.852 121.852 121.826 0.026 RESID 96 (V): HA 3.796 3.796 3.851 -0.055 RESID 96 (V): C 177.587 177.587 177.030 0.557 RESID 96 (V): CA 65.958 65.958 66.604 -0.646 RESID 96 (V): CB 32.027 32.027 31.834 0.193 RESID 96 (V): H 7.609 7.609 8.093 -0.484 RESID 97 (M): N 117.469 117.469 118.502 -1.033 RESID 97 (M): HA 2.337 2.337 3.879 -1.542 RESID 97 (M): C 177.257 177.257 177.631 -0.374 RESID 97 (M): H 7.337 7.337 7.729 -0.392 RESID 98 (D): N 118.162 118.162 120.435 -2.273 RESID 98 (D): HA 4.316 4.316 4.407 -0.091 RESID 98 (D): C 178.771 178.771 178.683 0.088 RESID 98 (D): CA 57.554 57.554 57.588 -0.034 RESID 98 (D): CB 39.779 39.779 40.431 -0.652 RESID 98 (D): H 8.729 8.729 8.020 0.709 RESID 99 (N): N 120.303 120.303 119.219 1.084 RESID 99 (N): HA 4.469 4.469 4.491 -0.022 RESID 99 (N): C 178.220 178.220 177.566 0.654 RESID 99 (N): CA 56.094 56.094 56.106 -0.012 RESID 99 (N): CB 38.372 38.372 38.241 0.131 RESID 99 (N): H 8.104 8.104 8.552 -0.448 RESID 100 (I): N 121.160 121.160 120.431 0.729 RESID 100 (I): HA 3.646 3.646 3.855 -0.209 RESID 100 (I): C 177.361 177.361 177.751 -0.390 RESID 100 (I): CA 62.746 62.746 63.945 -1.199 RESID 100 (I): CB 35.702 35.702 37.291 -1.589 RESID 100 (I): H 8.020 8.020 8.030 -0.010 RESID 101 (K): N 120.747 120.747 120.924 -0.177 RESID 101 (K): HA 3.684 3.684 3.897 -0.213 RESID 101 (K): C 177.127 177.127 179.127 -2.000 RESID 101 (K): CA 60.160 60.160 59.995 0.165 RESID 101 (K): CB 32.997 32.997 32.435 0.562 RESID 101 (K): H 8.907 8.907 7.985 0.922 RESID 102 (M): N 116.126 116.126 115.200 0.926 RESID 102 (M): HA 4.245 4.245 4.626 -0.381 RESID 102 (M): C 178.941 178.941 178.264 0.677 RESID 102 (M): CA 58.367 58.367 58.191 0.176 RESID 102 (M): CB 32.055 32.055 32.310 -0.255 RESID 102 (M): H 8.002 8.002 8.133 -0.131 RESID 103 (T): N 117.988 117.988 118.038 -0.050 RESID 103 (T): HA 3.861 3.861 4.065 -0.204 RESID 103 (T): C 176.493 176.493 176.478 0.015 RESID 103 (T): CA 66.168 66.168 66.515 -0.347 RESID 103 (T): CB 67.923 67.923 68.666 -0.743 RESID 103 (T): H 7.694 7.694 7.811 -0.117 RESID 104 (L): N 119.248 119.248 120.879 -1.631 RESID 104 (L): HA 3.880 3.880 3.976 -0.096 RESID 104 (L): C 178.072 178.072 178.316 -0.244 RESID 104 (L): CA 58.046 58.046 58.554 -0.508 RESID 104 (L): CB 42.894 42.894 41.459 1.435 RESID 104 (L): H 8.530 8.530 8.657 -0.127 RESID 105 (Q): N 119.071 119.071 117.222 1.849 RESID 105 (Q): HA 3.968 3.968 3.836 0.132 RESID 105 (Q): C 178.675 178.675 178.346 0.329 RESID 105 (Q): CA 59.073 59.073 58.742 0.331 RESID 105 (Q): CB 27.968 27.968 27.762 0.206 RESID 105 (Q): H 8.623 8.623 7.812 0.811 RESID 106 (Q): N 117.946 117.946 119.325 -1.379 RESID 106 (Q): HA 4.039 4.039 4.059 -0.020 RESID 106 (Q): C 178.677 178.677 178.271 0.406 RESID 106 (Q): CA 58.715 58.715 58.621 0.094 RESID 106 (Q): CB 28.464 28.464 28.556 -0.092 RESID 106 (Q): H 7.581 7.581 7.592 -0.011 RESID 107 (I): N 120.013 120.013 118.250 1.763 RESID 107 (I): HA 3.465 3.465 3.732 -0.267 RESID 107 (I): C 177.586 177.586 177.442 0.144 RESID 107 (I): CA 65.482 65.482 64.087 1.395 RESID 107 (I): CB 39.139 39.139 38.467 0.672 RESID 107 (I): H 7.801 7.801 7.828 -0.027 RESID 108 (I): N 117.686 117.686 121.390 -3.704 RESID 108 (I): HA 3.784 3.784 3.779 0.005 RESID 108 (I): C 179.171 179.171 178.615 0.556 RESID 108 (I): CA 65.603 65.603 65.480 0.123 RESID 108 (I): CB 38.241 38.241 37.626 0.615 RESID 108 (I): H 8.734 8.734 7.993 0.741 RESID 109 (S): N 114.198 114.198 114.939 -0.741 RESID 109 (S): HA 4.214 4.214 4.112 0.102 RESID 109 (S): C 176.381 176.381 176.241 0.140 RESID 109 (S): CA 61.564 61.564 61.920 -0.356 RESID 109 (S): CB 62.831 62.831 62.651 0.180 RESID 109 (S): H 7.881 7.881 8.578 -0.697 RESID 110 (R): N 121.010 121.010 119.722 1.288 RESID 110 (R): HA 4.137 4.137 3.904 0.233 RESID 110 (R): C 178.636 178.636 178.159 0.477 RESID 110 (R): CA 58.376 58.376 58.724 -0.348 RESID 110 (R): CB 29.850 29.850 29.740 0.110 RESID 110 (R): H 7.550 7.550 7.214 0.336 RESID 111 (Y): N 117.243 117.243 116.095 1.148 RESID 111 (Y): HA 4.795 4.795 4.592 0.203 RESID 111 (Y): C 176.218 176.218 177.163 -0.945 RESID 111 (Y): CA 57.574 57.574 58.409 -0.835 RESID 111 (Y): CB 37.492 37.492 37.967 -0.475 RESID 111 (Y): H 7.496 7.496 7.724 -0.228 RESID 112 (K): N 121.040 121.040 121.619 -0.579 RESID 112 (K): HA 4.334 4.334 4.041 0.293 RESID 112 (K): C 177.437 177.437 178.383 -0.946 RESID 112 (K): CA 57.630 57.630 59.447 -1.817 RESID 112 (K): CB 32.590 32.590 32.175 0.415 RESID 112 (K): H 7.755 7.755 7.558 0.197 RESID 113 (D): N 120.593 120.593 118.145 2.448 RESID 113 (D): HA 4.637 4.637 4.438 0.199 RESID 113 (D): C 176.587 176.587 177.704 -1.117 RESID 113 (D): CB 41.093 41.093 40.719 0.374 RESID 113 (D): H 8.246 8.246 8.010 0.236 RESID 114 (A): N 123.721 123.721 122.401 1.320 RESID 114 (A): HA 4.349 4.349 4.244 0.105 RESID 114 (A): C 178.004 178.004 178.546 -0.542 RESID 114 (A): CA 52.886 52.886 53.000 -0.114 RESID 114 (A): CB 19.265 19.265 19.412 -0.147 RESID 114 (A): H 8.038 8.038 7.674 0.364 N HA C CA CB H RESID 3 (H): ----- -0.028 0.234 1.020 2.431 ----- RESID 4 (S): 1.478 0.477 1.011 -1.072 -0.005 0.270 RESID 5 (G): 0.063 ----- -1.149 0.632 ----- -0.415 RESID 6 (A): 2.182 0.318 0.554 0.295 0.328 0.223 RESID 7 (A): -6.234 0.225 0.856 1.829 2.338 0.350 RESID 8 (I): 4.969 0.186 0.429 -1.147 -1.358 1.219 RESID 9 (F): 0.999 -0.200 -1.508 1.154 0.778 -0.625 RESID 10 (E): 0.709 -0.381 -0.291 -2.502 -1.474 0.550 RESID 11 (K): -10.479 -1.003 0.056 2.275 -5.037 -0.225 RESID 12 (V): -0.466 0.013 0.909 0.899 0.374 0.139 RESID 13 (S): -1.572 -0.165 0.953 1.683 -0.530 0.194 RESID 14 (G): 2.830 ----- 0.402 1.417 ----- -0.536 RESID 15 (I): 3.429 0.433 1.379 -0.368 1.469 1.115 RESID 16 (I): -0.905 0.410 -0.705 -0.261 2.098 0.173 RESID 17 (A): -3.049 0.109 1.953 1.078 -0.607 0.027 RESID 18 (I): -0.805 0.121 -1.589 0.082 0.706 0.192 RESID 19 (N): 0.112 0.340 -0.569 -1.593 0.622 0.248 RESID 20 (E): -1.952 0.317 0.695 -1.064 0.906 1.146 RESID 21 (D): 3.628 -0.084 -0.162 1.172 -0.943 0.629 RESID 22 (V): -4.416 -0.205 -2.662 -0.758 0.027 -0.537 RESID 23 (S): 0.027 0.267 ----- -5.914 3.321 -0.263 RESID 24 (P): ----- 0.193 -1.116 0.775 2.864 ----- RESID 25 (A): -8.416 0.056 -1.456 0.009 1.339 -0.536 RESID 26 (E): -8.261 -0.145 -0.280 0.556 1.601 -0.277 RESID 27 (L): 1.900 0.093 -0.635 -0.304 1.155 -0.414 RESID 28 (T): -3.059 0.104 -0.762 -1.596 1.707 -0.020 RESID 29 (W): -2.340 0.179 -0.695 -0.118 1.347 -0.068 RESID 30 (R): -3.157 0.427 -0.992 -0.988 1.782 -1.506 RESID 31 (S): -2.374 0.452 0.938 -1.920 0.774 0.242 RESID 32 (T): 3.281 -0.305 0.005 0.843 -0.573 0.176 RESID 33 (D): -3.931 0.020 0.246 -0.928 ----- -0.157 RESID 34 (G): 3.976 ----- -0.508 0.154 ----- -0.406 RESID 35 (D): -1.526 -0.132 -0.522 0.035 -0.453 -0.274 RESID 36 (K): 0.909 0.255 0.354 0.014 0.283 0.225 RESID 37 (V): -0.646 0.145 -0.099 -0.145 0.914 0.068 RESID 38 (H): 0.310 0.190 -0.251 0.390 0.084 0.721 RESID 39 (T): 4.906 0.200 0.010 0.227 -0.258 0.558 RESID 40 (V): 0.289 -0.322 0.859 -0.574 -1.453 0.364 RESID 41 (V): 1.531 -0.290 3.130 1.907 0.308 0.066 RESID 42 (L): 1.642 -0.185 -2.115 1.500 0.216 1.004 RESID 43 (S): -2.556 1.579 0.328 -1.338 -1.319 -1.342 RESID 44 (T): -4.364 0.303 -1.973 -0.732 0.341 -0.173 RESID 45 (I): -4.866 0.311 -2.784 -3.392 1.473 -0.765 RESID 46 (D): -4.193 0.168 -0.349 -1.492 2.766 0.806 RESID 47 (K): -2.578 0.211 -1.459 -0.494 0.515 0.034 RESID 48 (L): 2.864 0.283 -1.640 -0.946 0.867 0.549 RESID 49 (Q): 1.373 0.883 0.557 -1.560 0.819 0.874 RESID 50 (A): -2.323 0.928 1.027 -0.366 2.948 1.090 RESID 51 (T): -2.944 0.367 ----- -2.454 -0.502 -0.055 RESID 52 (P): ----- 0.199 0.498 -0.585 0.583 ----- RESID 53 (A): 3.227 -0.051 -0.925 0.510 -0.683 0.774 RESID 54 (S): -5.691 -0.154 0.578 -1.378 0.010 -0.471 RESID 55 (S): 1.145 -0.129 1.273 0.003 -0.611 -0.268 RESID 56 (E): -0.289 0.015 1.560 0.382 -0.254 0.110 RESID 57 (K): -0.813 -0.070 0.024 0.802 1.761 0.425 RESID 58 (M): -1.837 -0.164 -1.738 -0.205 2.805 0.023 RESID 59 (M): -1.727 0.753 0.494 -0.403 2.027 -0.291 RESID 60 (L): -4.342 0.668 0.330 -0.839 2.121 -0.365 RESID 61 (R): -0.371 -0.075 -1.027 0.664 1.858 0.968 RESID 62 (L): 3.821 0.179 0.315 0.866 -2.534 0.275 RESID 63 (I): -3.253 -0.044 0.144 0.872 -0.261 0.151 RESID 64 (G): 1.109 ----- -0.263 1.815 ----- 1.200 RESID 65 (K): -1.071 0.025 0.011 -0.050 1.574 0.146 RESID 66 (V): -2.957 -0.108 0.701 0.770 0.278 0.342 RESID 67 (D): 8.865 0.104 1.885 -0.862 -0.752 0.308 RESID 68 (E): 2.332 -0.397 0.908 1.230 0.017 -0.008 RESID 69 (S): 2.261 -0.118 -0.220 1.518 -0.867 0.449 RESID 70 (K): -0.355 0.177 0.715 -1.293 ----- -0.130 RESID 71 (K): 3.134 0.394 0.194 -0.452 ----- -0.654 RESID 72 (R): 2.981 -0.003 0.605 0.976 -0.213 0.664 RESID 73 (K): 3.130 0.370 0.558 -0.361 0.255 0.098 RESID 74 (D): 1.982 -0.053 1.264 -1.102 -0.234 -0.220 RESID 75 (N): 0.831 0.131 2.026 -0.063 0.112 -0.320 RESID 76 (E): -0.790 -0.154 -0.112 -0.086 ----- 0.230 RESID 77 (G): -3.260 ----- 0.543 -0.735 ----- -0.516 RESID 78 (N): 3.014 -0.122 1.597 0.395 -2.398 0.555 RESID 79 (E): -3.234 0.032 0.993 0.722 0.267 0.008 RESID 80 (V): 2.111 -0.351 1.452 1.506 -1.413 0.173 RESID 81 (V): 7.841 -0.021 ----- 1.132 1.200 0.187 RESID 82 (P): ----- 0.101 0.189 -0.662 ----- ----- RESID 83 (K): -2.476 0.220 ----- -1.313 ----- -0.009 RESID 84 (P): ----- -0.159 0.872 0.166 -0.174 ----- RESID 85 (Q): 2.434 -0.126 0.067 0.370 0.866 -0.037 RESID 86 (R): -4.669 0.423 -0.492 -0.393 2.634 -0.317 RESID 87 (H): -4.485 0.118 -0.144 -0.334 3.299 -0.387 RESID 88 (M): 3.052 0.914 -0.693 -0.672 1.746 0.027 RESID 89 (F): -2.032 -0.295 -0.919 0.446 1.578 -0.284 RESID 90 (S): -4.062 0.693 -0.881 -1.290 1.250 -0.052 RESID 91 (F): -3.802 0.269 -2.010 -0.850 2.899 0.408 RESID 92 (N): -0.574 0.319 1.546 -1.304 0.422 0.205 RESID 93 (N): 1.447 0.001 -0.194 0.227 0.914 -0.614 RESID 94 (R): 8.832 -0.419 -0.220 -0.357 ----- 0.545 RESID 95 (T): -0.348 -0.097 0.136 0.110 0.110 -0.163 RESID 96 (V): 0.026 -0.055 0.557 -0.646 0.193 -0.484 RESID 97 (M): -1.033 -1.542 -0.374 ----- ----- -0.392 RESID 98 (D): -2.273 -0.091 0.088 -0.034 -0.652 0.709 RESID 99 (N): 1.084 -0.022 0.654 -0.012 0.131 -0.448 RESID 100 (I): 0.729 -0.209 -0.390 -1.199 -1.589 -0.010 RESID 101 (K): -0.177 -0.213 -2.000 0.165 0.562 0.922 RESID 102 (M): 0.926 -0.381 0.677 0.176 -0.255 -0.131 RESID 103 (T): -0.050 -0.204 0.015 -0.347 -0.743 -0.117 RESID 104 (L): -1.631 -0.096 -0.244 -0.508 1.435 -0.127 RESID 105 (Q): 1.849 0.132 0.329 0.331 0.206 0.811 RESID 106 (Q): -1.379 -0.020 0.406 0.094 -0.092 -0.011 RESID 107 (I): 1.763 -0.267 0.144 1.395 0.672 -0.027 RESID 108 (I): -3.704 0.005 0.556 0.123 0.615 0.741 RESID 109 (S): -0.741 0.102 0.140 -0.356 0.180 -0.697 RESID 110 (R): 1.288 0.233 0.477 -0.348 0.110 0.336 RESID 111 (Y): 1.148 0.203 -0.945 -0.835 -0.475 -0.228 RESID 112 (K): -0.579 0.293 -0.946 -1.817 0.415 0.197 RESID 113 (D): 2.448 0.199 -1.117 ----- 0.374 0.236 RESID 114 (A): 1.320 0.105 -0.542 -0.114 -0.147 0.364 DATA CS_STAT_INFO N RMS: 3.261 ppm Count: 108 Average Difference: 0.307 +/- 3.262 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 118 Average Difference: -0.084 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 108 Average Difference: 0.002 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 111 Average Difference: 0.164 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 100 Average Difference: -0.456 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 108 Average Difference: -0.086 +/- 0.506 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 116.788 -3.371 RESID 2 (S): HA 4.355 4.355 4.551 -0.196 RESID 2 (S): CA 58.647 58.647 59.752 -1.105 RESID 2 (S): CB 63.504 63.504 63.995 -0.491 RESID 2 (S): H 8.096 8.096 8.672 -0.576 RESID 3 (H): HA 4.677 4.677 4.781 -0.104 RESID 3 (H): C 173.601 173.601 173.494 0.107 RESID 3 (H): CA 56.229 56.229 55.345 0.884 RESID 3 (H): CB 31.323 31.323 29.017 2.306 RESID 4 (S): N 113.555 113.555 112.227 1.328 RESID 4 (S): HA 5.483 5.483 5.068 0.415 RESID 4 (S): C 173.624 173.624 172.733 0.891 RESID 4 (S): CA 56.904 56.904 57.857 -0.953 RESID 4 (S): CB 65.900 65.900 65.663 0.237 RESID 4 (S): H 7.865 7.865 7.876 -0.011 RESID 5 (G): N 107.050 107.050 107.284 -0.234 RESID 5 (G): C 170.915 170.915 172.044 -1.129 RESID 5 (G): CA 45.417 45.417 44.949 0.468 RESID 5 (G): H 8.370 8.370 8.870 -0.500 RESID 6 (A): N 125.347 125.347 122.961 2.386 RESID 6 (A): HA 4.953 4.953 4.650 0.303 RESID 6 (A): C 176.816 176.816 176.146 0.670 RESID 6 (A): CA 52.605 52.605 52.230 0.375 RESID 6 (A): CB 19.373 19.373 18.940 0.433 RESID 6 (A): H 8.671 8.671 8.473 0.198 RESID 7 (A): N 120.077 120.077 125.705 -5.628 RESID 7 (A): HA 4.662 4.662 4.008 0.654 RESID 7 (A): C 176.697 176.697 175.768 0.929 RESID 7 (A): CA 51.668 51.668 49.636 2.032 RESID 7 (A): CB 24.048 24.048 21.343 2.705 RESID 7 (A): H 8.391 8.391 7.831 0.560 RESID 8 (I): N 125.517 125.517 118.881 6.636 RESID 8 (I): HA 4.987 4.987 5.001 -0.014 RESID 8 (I): C 175.327 175.327 174.887 0.440 RESID 8 (I): CA 59.844 59.844 57.947 1.897 RESID 8 (I): CB 39.589 39.589 39.029 0.560 RESID 8 (I): H 9.383 9.383 8.671 0.712 RESID 9 (F): N 128.853 128.853 125.134 3.719 RESID 9 (F): HA 4.317 4.317 4.714 -0.397 RESID 9 (F): C 173.920 173.920 174.659 -0.739 RESID 9 (F): CA 56.118 56.118 55.769 0.349 RESID 9 (F): CB 39.825 39.825 42.521 -2.696 RESID 9 (F): H 8.467 8.467 9.300 -0.833 RESID 10 (E): N 126.396 126.396 125.825 0.571 RESID 10 (E): HA 3.202 3.202 3.512 -0.310 RESID 10 (E): C 175.226 175.226 175.262 -0.036 RESID 10 (E): CA 56.680 56.680 57.650 -0.970 RESID 10 (E): CB 26.695 26.695 27.738 -1.043 RESID 10 (E): H 8.769 8.769 9.041 -0.272 RESID 11 (K): N 105.585 105.585 112.268 -6.683 RESID 11 (K): HA 3.402 3.402 3.986 -0.584 RESID 11 (K): C 175.596 175.596 175.136 0.460 RESID 11 (K): CA 58.448 58.448 57.346 1.101 RESID 11 (K): CB 30.134 30.134 31.271 -1.137 RESID 11 (K): H 7.931 7.931 8.247 -0.316 RESID 12 (V): N 123.819 123.819 121.446 2.373 RESID 12 (V): HA 4.417 4.417 4.364 0.053 RESID 12 (V): C 175.188 175.188 174.902 0.286 RESID 12 (V): CA 61.685 61.685 60.535 1.150 RESID 12 (V): CB 34.179 34.179 34.277 -0.098 RESID 12 (V): H 7.954 7.954 8.067 -0.113 RESID 13 (S): N 121.981 121.981 123.038 -1.057 RESID 13 (S): HA 4.624 4.624 4.684 -0.060 RESID 13 (S): C 175.408 175.408 174.910 0.498 RESID 13 (S): CA 59.766 59.766 59.228 0.537 RESID 13 (S): CB 63.591 63.591 63.997 -0.406 RESID 13 (S): H 8.895 8.895 8.797 0.098 RESID 14 (G): N 113.215 113.215 108.317 4.898 RESID 14 (G): C 172.790 172.790 172.132 0.658 RESID 14 (G): CA 46.537 46.537 45.688 0.849 RESID 14 (G): H 8.287 8.287 8.290 -0.003 RESID 15 (I): N 123.244 123.244 119.735 3.509 RESID 15 (I): HA 4.820 4.820 4.398 0.422 RESID 15 (I): C 175.417 175.417 174.126 1.291 RESID 15 (I): CA 59.303 59.303 59.383 -0.080 RESID 15 (I): CB 41.796 41.796 40.094 1.702 RESID 15 (I): H 8.330 8.330 7.787 0.543 RESID 16 (I): N 127.640 127.640 128.761 -1.121 RESID 16 (I): HA 4.967 4.967 4.300 0.667 RESID 16 (I): C 173.248 173.248 173.780 -0.532 RESID 16 (I): CA 59.812 59.812 60.071 -0.259 RESID 16 (I): CB 41.723 41.723 39.272 2.451 RESID 16 (I): H 9.438 9.438 9.260 0.178 RESID 17 (A): N 127.760 127.760 130.774 -3.014 RESID 17 (A): HA 5.105 5.105 4.983 0.122 RESID 17 (A): C 177.510 177.510 175.618 1.892 RESID 17 (A): CA 51.445 51.445 50.375 1.070 RESID 17 (A): CB 22.161 22.161 22.663 -0.502 RESID 17 (A): H 8.968 8.968 8.579 0.389 RESID 18 (I): N 122.269 122.269 123.178 -0.909 RESID 18 (I): HA 4.591 4.591 4.504 0.087 RESID 18 (I): C 174.334 174.334 175.911 -1.577 RESID 18 (I): CA 60.656 60.656 60.531 0.125 RESID 18 (I): CB 39.064 39.064 38.401 0.663 RESID 18 (I): H 8.665 8.665 8.565 0.100 RESID 19 (N): N 127.568 127.568 127.217 0.351 RESID 19 (N): HA 5.080 5.080 4.764 0.316 RESID 19 (N): C 174.784 174.784 175.216 -0.432 RESID 19 (N): CA 51.638 51.638 53.120 -1.482 RESID 19 (N): CB 39.591 39.591 38.838 0.753 RESID 19 (N): H 9.378 9.378 9.140 0.238 RESID 20 (E): N 121.587 121.587 123.756 -2.169 RESID 20 (E): HA 4.703 4.703 4.380 0.323 RESID 20 (E): C 176.152 176.152 175.591 0.561 RESID 20 (E): CA 55.891 55.891 57.133 -1.242 RESID 20 (E): CB 30.867 30.867 30.008 0.859 RESID 20 (E): H 9.046 9.046 7.867 1.179 RESID 21 (D): N 121.077 121.077 117.358 3.719 RESID 21 (D): HA 4.619 4.619 4.752 -0.133 RESID 21 (D): C 175.688 175.688 175.782 -0.094 RESID 21 (D): CA 55.512 55.512 54.531 0.981 RESID 21 (D): CB 40.476 40.476 41.322 -0.846 RESID 21 (D): H 8.724 8.724 8.103 0.621 RESID 22 (V): N 113.035 113.035 116.245 -3.210 RESID 22 (V): HA 4.318 4.318 4.383 -0.065 RESID 22 (V): C 173.445 173.445 176.109 -2.664 RESID 22 (V): CA 59.049 59.049 59.386 -0.337 RESID 22 (V): CB 34.022 34.022 33.509 0.513 RESID 22 (V): H 6.844 6.844 7.265 -0.421 RESID 23 (S): N 114.945 114.945 115.233 -0.288 RESID 23 (S): HA 4.735 4.735 4.528 0.207 RESID 23 (S): CA 53.765 53.765 60.937 -7.172 RESID 23 (S): CB 64.743 64.743 62.484 2.259 RESID 23 (S): H 8.046 8.046 8.605 -0.559 RESID 24 (P): HA 4.768 4.768 4.599 0.169 RESID 24 (P): C 174.807 174.807 175.679 -0.872 RESID 24 (P): CA 62.760 62.760 61.980 0.780 RESID 24 (P): CB 34.741 34.741 31.633 3.108 RESID 25 (A): N 120.415 120.415 128.816 -8.401 RESID 25 (A): HA 4.515 4.515 4.435 0.080 RESID 25 (A): C 175.790 175.790 177.234 -1.444 RESID 25 (A): CA 52.533 52.533 52.606 -0.073 RESID 25 (A): CB 20.582 20.582 19.242 1.340 RESID 25 (A): H 7.979 7.979 8.550 -0.571 RESID 26 (E): N 115.395 115.395 123.706 -8.311 RESID 26 (E): HA 5.039 5.039 5.191 -0.152 RESID 26 (E): C 174.619 174.619 174.911 -0.292 RESID 26 (E): CA 54.029 54.029 53.518 0.511 RESID 26 (E): CB 34.616 34.616 33.057 1.559 RESID 26 (E): H 7.851 7.851 8.139 -0.288 RESID 27 (L): N 124.661 124.661 122.865 1.796 RESID 27 (L): HA 5.026 5.026 4.934 0.092 RESID 27 (L): C 174.740 174.740 175.390 -0.650 RESID 27 (L): CA 53.781 53.781 53.902 -0.121 RESID 27 (L): CB 45.609 45.609 44.739 0.870 RESID 27 (L): H 8.898 8.898 9.342 -0.445 RESID 28 (T): N 121.731 121.731 124.891 -3.160 RESID 28 (T): HA 5.207 5.207 5.043 0.164 RESID 28 (T): C 172.661 172.661 173.824 -1.163 RESID 28 (T): CA 61.178 61.178 61.703 -0.525 RESID 28 (T): CB 71.422 71.422 68.899 2.523 RESID 28 (T): H 9.283 9.283 9.277 0.006 RESID 29 (W): N 128.950 128.950 131.293 -2.343 RESID 29 (W): HA 5.431 5.431 4.989 0.442 RESID 29 (W): C 173.939 173.939 174.277 -0.338 RESID 29 (W): CA 55.782 55.782 56.134 -0.352 RESID 29 (W): CB 32.177 32.177 30.318 1.859 RESID 29 (W): H 9.399 9.399 9.508 -0.109 RESID 30 (R): N 126.402 126.402 130.463 -4.061 RESID 30 (R): HA 4.829 4.829 4.354 0.475 RESID 30 (R): C 174.751 174.751 175.921 -1.170 RESID 30 (R): CA 53.389 53.389 54.178 -0.789 RESID 30 (R): CB 33.818 33.818 32.996 0.822 RESID 30 (R): H 7.613 7.613 9.174 -1.561 RESID 31 (S): N 118.353 118.353 122.940 -4.587 RESID 31 (S): HA 4.138 4.138 3.735 0.403 RESID 31 (S): C 176.426 176.426 175.227 1.199 RESID 31 (S): CA 58.013 58.013 59.432 -1.419 RESID 31 (S): CB 64.081 64.081 63.387 0.694 RESID 31 (S): H 8.086 8.086 8.423 -0.337 RESID 32 (T): N 119.213 119.213 114.280 4.933 RESID 32 (T): HA 3.856 3.856 4.170 -0.314 RESID 32 (T): C 175.664 175.664 175.508 0.156 RESID 32 (T): CA 66.142 66.142 64.882 1.260 RESID 32 (T): CB 68.446 68.446 68.674 -0.228 RESID 32 (T): H 8.556 8.556 8.279 0.277 RESID 33 (D): N 117.260 117.260 119.995 -2.735 RESID 33 (D): HA 4.627 4.627 4.637 -0.010 RESID 33 (D): C 177.098 177.098 177.018 0.080 RESID 33 (D): CA 54.367 54.367 54.192 0.175 RESID 33 (D): H 8.236 8.236 8.073 0.163 RESID 34 (G): N 109.136 109.136 106.912 2.224 RESID 34 (G): C 173.778 173.778 174.582 -0.804 RESID 34 (G): CA 45.399 45.399 45.009 0.390 RESID 34 (G): H 7.935 7.935 8.001 -0.066 RESID 35 (D): N 117.913 117.913 120.183 -2.270 RESID 35 (D): HA 4.530 4.530 4.757 -0.227 RESID 35 (D): C 175.403 175.403 175.468 -0.065 RESID 35 (D): CA 54.811 54.811 54.378 0.433 RESID 35 (D): CB 41.042 41.042 41.800 -0.758 RESID 35 (D): H 8.271 8.271 8.197 0.074 RESID 36 (K): N 120.335 120.335 119.852 0.483 RESID 36 (K): HA 4.907 4.907 4.757 0.150 RESID 36 (K): C 174.651 174.651 174.180 0.471 RESID 36 (K): CA 55.407 55.407 55.350 0.057 RESID 36 (K): CB 35.834 35.834 35.399 0.435 RESID 36 (K): H 7.769 7.769 7.863 -0.094 RESID 37 (V): N 121.484 121.484 122.092 -0.608 RESID 37 (V): HA 5.315 5.315 5.133 0.182 RESID 37 (V): C 175.069 175.069 175.211 -0.142 RESID 37 (V): CA 60.098 60.098 60.218 -0.120 RESID 37 (V): CB 36.058 36.058 35.613 0.445 RESID 37 (V): H 8.582 8.582 8.591 -0.009 RESID 38 (H): N 125.660 125.660 124.505 1.155 RESID 38 (H): HA 5.084 5.084 4.981 0.103 RESID 38 (H): C 173.268 173.268 173.243 0.025 RESID 38 (H): CA 56.068 56.068 56.070 -0.002 RESID 38 (H): CB 34.088 34.088 33.769 0.319 RESID 38 (H): H 9.621 9.621 8.942 0.679 RESID 39 (T): N 124.752 124.752 120.452 4.300 RESID 39 (T): HA 5.139 5.139 5.069 0.070 RESID 39 (T): C 173.208 173.208 172.826 0.382 RESID 39 (T): CA 61.518 61.518 61.376 0.142 RESID 39 (T): CB 70.665 70.665 71.129 -0.464 RESID 39 (T): H 8.527 8.527 7.816 0.711 RESID 40 (V): N 126.002 126.002 126.007 -0.005 RESID 40 (V): HA 3.924 3.924 4.337 -0.413 RESID 40 (V): C 174.731 174.731 174.144 0.587 RESID 40 (V): CA 60.350 60.350 60.132 0.218 RESID 40 (V): CB 34.365 34.365 36.063 -1.698 RESID 40 (V): H 9.388 9.388 9.176 0.212 RESID 41 (V): N 129.872 129.872 128.100 1.772 RESID 41 (V): HA 3.984 3.984 4.215 -0.231 RESID 41 (V): C 179.410 179.410 176.697 2.713 RESID 41 (V): CA 63.616 63.616 61.759 1.857 RESID 41 (V): CB 30.988 30.988 31.774 -0.786 RESID 41 (V): H 9.054 9.054 8.710 0.344 RESID 42 (L): N 130.076 130.076 129.337 0.739 RESID 42 (L): HA 3.954 3.954 4.148 -0.194 RESID 42 (L): C 176.121 176.121 178.398 -2.277 RESID 42 (L): CA 58.622 58.622 57.033 1.589 RESID 42 (L): CB 40.823 40.823 40.556 0.267 RESID 42 (L): H 9.193 9.193 8.386 0.807 RESID 43 (S): N 109.703 109.703 112.242 -2.539 RESID 43 (S): HA 3.944 3.944 2.271 1.673 RESID 43 (S): C 175.455 175.455 175.071 0.384 RESID 43 (S): CA 59.442 59.442 60.492 -1.050 RESID 43 (S): CB 61.299 61.299 62.558 -1.259 RESID 43 (S): H 6.961 6.961 8.335 -1.375 RESID 44 (T): N 110.409 110.409 111.644 -1.235 RESID 44 (T): HA 4.519 4.519 4.186 0.333 RESID 44 (T): C 173.493 173.493 175.694 -2.201 RESID 44 (T): CA 62.076 62.076 63.069 -0.993 RESID 44 (T): CB 69.788 69.788 70.093 -0.305 RESID 44 (T): H 7.657 7.657 7.671 -0.014 RESID 45 (I): N 120.972 120.972 125.480 -4.508 RESID 45 (I): HA 4.325 4.325 3.988 0.337 RESID 45 (I): C 173.882 173.882 176.114 -2.232 RESID 45 (I): CA 58.040 58.040 61.918 -3.878 RESID 45 (I): CB 36.500 36.500 35.371 1.129 RESID 45 (I): H 7.089 7.089 7.829 -0.740 RESID 46 (D): N 126.759 126.759 127.367 -0.608 RESID 46 (D): HA 4.662 4.662 4.357 0.305 RESID 46 (D): C 175.424 175.424 175.850 -0.426 RESID 46 (D): CA 55.017 55.017 56.206 -1.189 RESID 46 (D): CB 44.583 44.583 41.818 2.765 RESID 46 (D): H 9.372 9.372 8.284 1.088 RESID 47 (K): N 111.663 111.663 112.168 -0.505 RESID 47 (K): HA 4.753 4.753 4.507 0.246 RESID 47 (K): C 172.574 172.574 173.745 -1.171 RESID 47 (K): CA 54.615 54.615 55.484 -0.869 RESID 47 (K): CB 36.196 36.196 34.410 1.786 RESID 47 (K): H 7.522 7.522 7.711 -0.189 RESID 48 (L): N 123.295 123.295 116.957 6.338 RESID 48 (L): HA 5.143 5.143 5.407 -0.264 RESID 48 (L): C 174.770 174.770 174.958 -0.188 RESID 48 (L): CA 52.936 52.936 52.869 0.067 RESID 48 (L): CB 45.580 45.580 45.278 0.303 RESID 48 (L): H 8.938 8.938 8.481 0.457 RESID 49 (Q): N 120.979 120.979 118.121 2.858 RESID 49 (Q): HA 5.512 5.512 4.756 0.756 RESID 49 (Q): C 174.626 174.626 174.144 0.482 RESID 49 (Q): CA 53.631 53.631 53.976 -0.345 RESID 49 (Q): CB 34.089 34.089 33.327 0.762 RESID 49 (Q): H 9.246 9.246 9.087 0.159 RESID 50 (A): N 122.440 122.440 123.275 -0.835 RESID 50 (A): HA 5.808 5.808 4.466 1.341 RESID 50 (A): C 177.277 177.277 176.471 0.806 RESID 50 (A): CA 50.621 50.621 51.892 -1.271 RESID 50 (A): CB 24.523 24.523 21.375 3.148 RESID 50 (A): H 9.365 9.365 8.366 0.999 RESID 51 (T): N 114.289 114.289 116.260 -1.971 RESID 51 (T): HA 4.615 4.615 4.624 -0.009 RESID 51 (T): CA 59.197 59.197 58.834 0.363 RESID 51 (T): CB 67.937 67.937 68.191 -0.254 RESID 51 (T): H 8.368 8.368 8.086 0.282 RESID 52 (P): HA 4.531 4.531 4.208 0.323 RESID 52 (P): C 178.380 178.380 178.434 -0.054 RESID 52 (P): CA 62.375 62.375 62.714 -0.339 RESID 52 (P): CB 32.640 32.640 31.951 0.689 RESID 53 (A): N 126.235 126.235 123.394 2.841 RESID 53 (A): HA 4.030 4.030 4.015 0.015 RESID 53 (A): C 177.700 177.700 178.254 -0.554 RESID 53 (A): CA 54.795 54.795 54.203 0.591 RESID 53 (A): CB 18.019 18.019 18.414 -0.395 RESID 53 (A): H 9.122 9.122 8.735 0.387 RESID 54 (S): N 107.216 107.216 113.141 -5.925 RESID 54 (S): HA 4.238 4.238 4.325 -0.087 RESID 54 (S): C 174.957 174.957 174.628 0.329 RESID 54 (S): CA 58.260 58.260 59.122 -0.862 RESID 54 (S): CB 63.120 63.120 63.045 0.075 RESID 54 (S): H 7.620 7.620 8.082 -0.462 RESID 55 (S): N 117.523 117.523 117.084 0.439 RESID 55 (S): HA 4.469 4.469 4.509 -0.040 RESID 55 (S): C 174.952 174.952 174.013 0.939 RESID 55 (S): CA 57.500 57.500 57.712 -0.212 RESID 55 (S): CB 63.801 63.801 64.141 -0.340 RESID 55 (S): H 7.676 7.676 7.884 -0.208 RESID 56 (E): N 124.557 124.557 126.579 -2.022 RESID 56 (E): HA 4.179 4.179 4.092 0.087 RESID 56 (E): C 177.924 177.924 176.496 1.428 RESID 56 (E): CA 57.661 57.661 58.205 -0.544 RESID 56 (E): CB 29.829 29.829 29.968 -0.140 RESID 56 (E): H 8.844 8.844 8.852 -0.008 RESID 57 (K): N 119.220 119.220 119.314 -0.094 RESID 57 (K): HA 4.296 4.296 4.506 -0.210 RESID 57 (K): C 175.667 175.667 175.436 0.231 RESID 57 (K): CA 55.855 55.855 54.586 1.269 RESID 57 (K): CB 33.855 33.855 32.195 1.660 RESID 57 (K): H 8.259 8.259 7.840 0.419 RESID 58 (M): N 123.270 123.270 125.295 -2.025 RESID 58 (M): HA 4.288 4.288 4.724 -0.436 RESID 58 (M): C 174.107 174.107 175.594 -1.487 RESID 58 (M): CA 55.067 55.067 55.170 -0.103 RESID 58 (M): CB 35.381 35.381 32.348 3.033 RESID 58 (M): H 8.811 8.811 8.888 -0.077 RESID 59 (M): N 120.490 120.490 122.751 -2.261 RESID 59 (M): HA 5.873 5.873 5.169 0.704 RESID 59 (M): C 174.459 174.459 174.410 0.049 RESID 59 (M): CA 54.903 54.903 55.213 -0.310 RESID 59 (M): CB 39.231 39.231 37.004 2.227 RESID 59 (M): H 8.395 8.395 9.411 -1.016 RESID 60 (L): N 118.105 118.105 121.770 -3.665 RESID 60 (L): HA 5.664 5.664 4.637 1.027 RESID 60 (L): C 175.664 175.664 175.222 0.442 RESID 60 (L): CA 53.128 53.128 54.053 -0.925 RESID 60 (L): CB 47.435 47.435 44.377 3.058 RESID 60 (L): H 9.103 9.103 8.561 0.542 RESID 61 (R): N 120.757 120.757 118.311 2.446 RESID 61 (R): HA 5.458 5.458 4.999 0.459 RESID 61 (R): C 173.515 173.515 174.323 -0.808 RESID 61 (R): CA 54.724 54.724 54.606 0.118 RESID 61 (R): CB 35.132 35.132 34.214 0.918 RESID 61 (R): H 9.287 9.287 8.234 1.053 RESID 62 (L): N 127.139 127.139 124.761 2.378 RESID 62 (L): HA 5.029 5.029 4.926 0.103 RESID 62 (L): C 175.440 175.440 174.887 0.553 RESID 62 (L): CA 54.400 54.400 53.577 0.823 RESID 62 (L): CB 43.103 43.103 45.378 -2.275 RESID 62 (L): H 9.307 9.307 8.754 0.553 RESID 63 (I): N 123.292 123.292 125.791 -2.499 RESID 63 (I): HA 4.588 4.588 4.232 0.356 RESID 63 (I): C 176.319 176.319 175.584 0.735 RESID 63 (I): CA 59.387 59.387 59.350 0.037 RESID 63 (I): CB 38.121 38.121 38.182 -0.061 RESID 63 (I): H 8.891 8.891 9.181 -0.290 RESID 64 (G): N 115.565 115.565 115.039 0.526 RESID 64 (G): C 172.551 172.551 172.818 -0.267 RESID 64 (G): CA 45.429 45.429 43.470 1.959 RESID 64 (G): H 9.356 9.356 8.193 1.163 RESID 65 (K): N 119.442 119.442 119.713 -0.271 RESID 65 (K): HA 4.295 4.295 4.191 0.104 RESID 65 (K): C 176.205 176.205 177.052 -0.847 RESID 65 (K): CA 56.588 56.588 56.978 -0.390 RESID 65 (K): CB 34.353 34.353 32.931 1.423 RESID 65 (K): H 8.361 8.361 8.247 0.114 RESID 66 (V): N 122.131 122.131 124.898 -2.767 RESID 66 (V): HA 4.086 4.086 4.186 -0.100 RESID 66 (V): C 175.265 175.265 174.792 0.473 RESID 66 (V): CA 62.063 62.063 62.068 -0.005 RESID 66 (V): CB 33.264 33.264 33.246 0.018 RESID 66 (V): H 8.637 8.637 8.179 0.458 RESID 67 (D): N 125.510 125.510 117.262 8.248 RESID 67 (D): HA 4.727 4.727 4.673 0.054 RESID 67 (D): C 176.708 176.708 174.664 2.044 RESID 67 (D): CA 53.140 53.140 54.355 -1.216 RESID 67 (D): CB 40.930 40.930 42.218 -1.288 RESID 67 (D): H 8.460 8.460 8.377 0.083 RESID 68 (E): N 124.449 124.449 121.581 2.868 RESID 68 (E): HA 4.088 4.088 4.579 -0.491 RESID 68 (E): C 177.451 177.451 175.806 1.645 RESID 68 (E): CA 57.855 57.855 56.077 1.778 RESID 68 (E): CB 29.677 29.677 30.240 -0.563 RESID 68 (E): H 8.752 8.752 8.542 0.210 RESID 69 (S): N 115.515 115.515 114.211 1.304 RESID 69 (S): HA 4.329 4.329 4.586 -0.257 RESID 69 (S): C 175.277 175.277 173.705 1.572 RESID 69 (S): CA 60.139 60.139 59.024 1.115 RESID 69 (S): CB 63.223 63.223 62.928 0.295 RESID 69 (S): H 8.497 8.497 8.351 0.146 RESID 70 (K): N 121.733 121.733 120.652 1.081 RESID 70 (K): HA 4.410 4.410 4.408 0.002 RESID 70 (K): C 177.124 177.124 175.324 1.800 RESID 70 (K): CA 55.324 55.324 56.227 -0.903 RESID 70 (K): H 7.689 7.689 7.982 -0.293 RESID 71 (K): N 121.012 121.012 119.016 1.996 RESID 71 (K): HA 4.407 4.407 3.973 0.434 RESID 71 (K): C 176.175 176.175 175.975 0.200 RESID 71 (K): CA 56.612 56.612 57.249 -0.637 RESID 71 (K): H 7.750 7.750 8.310 -0.560 RESID 72 (R): N 122.064 122.064 121.331 0.733 RESID 72 (R): HA 4.601 4.601 4.698 -0.097 RESID 72 (R): C 175.228 175.228 175.021 0.207 RESID 72 (R): CA 54.929 54.929 53.850 1.079 RESID 72 (R): CB 32.325 32.325 32.662 -0.337 RESID 72 (R): H 8.420 8.420 8.227 0.193 RESID 73 (K): N 121.217 121.217 118.583 2.634 RESID 73 (K): HA 4.933 4.933 4.258 0.675 RESID 73 (K): C 177.010 177.010 176.319 0.691 RESID 73 (K): CA 55.205 55.205 56.064 -0.859 RESID 73 (K): CB 34.680 34.680 32.632 2.048 RESID 73 (K): H 8.401 8.401 8.325 0.076 RESID 74 (D): N 122.025 122.025 119.434 2.591 RESID 74 (D): HA 4.710 4.710 4.752 -0.042 RESID 74 (D): C 177.475 177.475 176.424 1.051 RESID 74 (D): CA 52.756 52.756 53.083 -0.327 RESID 74 (D): CB 41.022 41.022 40.876 0.146 RESID 74 (D): H 8.582 8.582 8.280 0.302 RESID 75 (N): N 116.228 116.228 117.422 -1.194 RESID 75 (N): HA 4.536 4.536 4.393 0.143 RESID 75 (N): C 175.999 175.999 175.365 0.634 RESID 75 (N): CA 54.853 54.853 55.536 -0.683 RESID 75 (N): CB 38.132 38.132 37.365 0.767 RESID 75 (N): H 8.433 8.433 8.690 -0.257 RESID 76 (E): N 118.958 118.958 121.063 -2.105 RESID 76 (E): HA 4.381 4.381 4.403 -0.022 RESID 76 (E): C 176.556 176.556 176.676 -0.120 RESID 76 (E): CA 56.163 56.163 57.029 -0.866 RESID 76 (E): H 8.162 8.162 8.246 -0.084 RESID 77 (G): N 108.062 108.062 106.980 1.082 RESID 77 (G): C 174.247 174.247 172.693 1.554 RESID 77 (G): CA 45.210 45.210 44.577 0.633 RESID 77 (G): H 8.106 8.106 7.846 0.260 RESID 78 (N): N 119.929 119.929 118.722 1.207 RESID 78 (N): HA 4.746 4.746 4.753 -0.007 RESID 78 (N): C 175.035 175.035 174.694 0.341 RESID 78 (N): CA 52.795 52.795 52.673 0.122 RESID 78 (N): CB 38.945 38.945 39.313 -0.368 RESID 78 (N): H 8.569 8.569 8.229 0.340 RESID 79 (E): N 121.658 121.658 125.043 -3.385 RESID 79 (E): HA 4.481 4.481 4.106 0.375 RESID 79 (E): C 176.302 176.302 175.947 0.355 RESID 79 (E): CA 56.662 56.662 57.517 -0.855 RESID 79 (E): CB 30.643 30.643 28.335 2.308 RESID 79 (E): H 8.691 8.691 8.654 0.037 RESID 80 (V): N 123.997 123.997 120.081 3.916 RESID 80 (V): HA 4.255 4.255 4.537 -0.282 RESID 80 (V): C 175.544 175.544 174.201 1.343 RESID 80 (V): CA 61.293 61.293 59.846 1.448 RESID 80 (V): CB 33.543 33.543 34.972 -1.429 RESID 80 (V): H 8.581 8.581 7.886 0.695 RESID 81 (V): N 126.545 126.545 118.157 8.388 RESID 81 (V): HA 4.426 4.426 4.453 -0.027 RESID 81 (V): CA 59.551 59.551 58.682 0.869 RESID 81 (V): CB 32.894 32.894 32.347 0.547 RESID 81 (V): H 8.407 8.407 8.136 0.271 RESID 82 (P): HA 4.432 4.432 4.353 0.079 RESID 82 (P): C 176.036 176.036 176.660 -0.624 RESID 82 (P): CA 62.565 62.565 63.386 -0.821 RESID 83 (K): N 121.727 121.727 125.584 -3.857 RESID 83 (K): HA 4.551 4.551 4.264 0.287 RESID 83 (K): CA 53.779 53.779 55.964 -2.185 RESID 83 (K): H 8.316 8.316 8.303 0.013 RESID 84 (P): HA 4.293 4.293 4.416 -0.123 RESID 84 (P): C 176.883 176.883 176.142 0.741 RESID 84 (P): CA 62.476 62.476 62.694 -0.218 RESID 84 (P): CB 32.441 32.441 32.500 -0.059 RESID 85 (Q): N 121.423 121.423 122.169 -0.746 RESID 85 (Q): HA 4.145 4.145 4.072 0.073 RESID 85 (Q): C 175.026 175.026 175.028 -0.002 RESID 85 (Q): CA 56.041 56.041 56.772 -0.731 RESID 85 (Q): CB 29.809 29.809 28.656 1.153 RESID 85 (Q): H 8.471 8.471 8.516 -0.045 RESID 86 (R): N 120.972 120.972 121.906 -0.934 RESID 86 (R): HA 5.187 5.187 4.892 0.295 RESID 86 (R): C 175.091 175.091 175.250 -0.159 RESID 86 (R): CA 54.392 54.392 53.838 0.554 RESID 86 (R): CB 33.428 33.428 33.821 -0.393 RESID 86 (R): H 8.265 8.265 8.025 0.240 RESID 87 (H): N 120.390 120.390 119.669 0.721 RESID 87 (H): HA 4.745 4.745 4.694 0.051 RESID 87 (H): C 173.730 173.730 173.743 -0.013 RESID 87 (H): CA 54.207 54.207 54.479 -0.272 RESID 87 (H): CB 33.597 33.597 30.622 2.975 RESID 87 (H): H 8.590 8.590 8.782 -0.192 RESID 88 (M): N 126.611 126.611 124.629 1.982 RESID 88 (M): HA 5.320 5.320 4.388 0.932 RESID 88 (M): C 173.520 173.520 174.185 -0.665 RESID 88 (M): CA 54.782 54.782 55.333 -0.551 RESID 88 (M): CB 35.451 35.451 32.908 2.543 RESID 88 (M): H 8.716 8.716 8.857 -0.141 RESID 89 (F): N 122.328 122.328 123.615 -1.287 RESID 89 (F): HA 5.210 5.210 5.230 -0.020 RESID 89 (F): C 174.448 174.448 175.862 -1.414 RESID 89 (F): CA 56.452 56.452 56.124 0.328 RESID 89 (F): CB 44.088 44.088 41.876 2.212 RESID 89 (F): H 8.989 8.989 8.597 0.392 RESID 90 (S): N 116.094 116.094 115.696 0.398 RESID 90 (S): HA 5.681 5.681 4.960 0.721 RESID 90 (S): C 173.094 173.094 173.044 0.050 RESID 90 (S): CA 56.645 56.645 57.000 -0.355 RESID 90 (S): CB 64.824 64.824 64.640 0.184 RESID 90 (S): H 8.680 8.680 9.092 -0.412 RESID 91 (F): N 120.812 120.812 123.752 -2.940 RESID 91 (F): HA 4.894 4.894 4.859 0.035 RESID 91 (F): C 174.500 174.500 175.081 -0.581 RESID 91 (F): CA 57.402 57.402 57.312 0.090 RESID 91 (F): CB 43.327 43.327 42.140 1.187 RESID 91 (F): H 9.050 9.050 8.624 0.426 RESID 92 (N): N 115.876 115.876 117.120 -1.244 RESID 92 (N): HA 5.102 5.102 4.831 0.271 RESID 92 (N): C 174.901 174.901 174.708 0.193 RESID 92 (N): CA 52.207 52.207 53.621 -1.414 RESID 92 (N): CB 39.864 39.864 40.803 -0.939 RESID 92 (N): H 9.135 9.135 9.054 0.081 RESID 93 (N): N 118.335 118.335 118.596 -0.261 RESID 93 (N): HA 4.901 4.901 4.913 -0.012 RESID 93 (N): C 174.579 174.579 174.730 -0.151 RESID 93 (N): CA 53.028 53.028 52.062 0.966 RESID 93 (N): CB 41.802 41.802 40.251 1.551 RESID 93 (N): H 7.271 7.271 8.271 -1.000 RESID 94 (R): N 129.027 129.027 117.640 11.387 RESID 94 (R): HA 3.865 3.865 4.493 -0.628 RESID 94 (R): C 176.782 176.782 177.280 -0.498 RESID 94 (R): CA 59.051 59.051 57.450 1.601 RESID 94 (R): H 9.334 9.334 8.629 0.705 RESID 95 (T): N 115.756 115.756 116.019 -0.263 RESID 95 (T): HA 4.028 4.028 4.227 -0.199 RESID 95 (T): C 176.742 176.742 175.632 1.110 RESID 95 (T): CA 66.325 66.325 65.656 0.669 RESID 95 (T): CB 68.281 68.281 68.343 -0.062 RESID 95 (T): H 8.000 8.000 8.002 -0.002 RESID 96 (V): N 121.852 121.852 119.898 1.954 RESID 96 (V): HA 3.796 3.796 3.826 -0.030 RESID 96 (V): C 177.587 177.587 176.938 0.649 RESID 96 (V): CA 65.958 65.958 66.170 -0.212 RESID 96 (V): CB 32.027 32.027 31.959 0.068 RESID 96 (V): H 7.609 7.609 8.357 -0.748 RESID 97 (M): N 117.469 117.469 115.706 1.763 RESID 97 (M): HA 2.337 2.337 3.739 -1.402 RESID 97 (M): C 177.257 177.257 177.420 -0.163 RESID 97 (M): H 7.337 7.337 7.982 -0.645 RESID 98 (D): N 118.162 118.162 120.469 -2.307 RESID 98 (D): HA 4.316 4.316 4.393 -0.077 RESID 98 (D): C 178.771 178.771 178.577 0.194 RESID 98 (D): CA 57.554 57.554 57.836 -0.282 RESID 98 (D): CB 39.779 39.779 40.675 -0.896 RESID 98 (D): H 8.729 8.729 7.861 0.868 RESID 99 (N): N 120.303 120.303 118.275 2.028 RESID 99 (N): HA 4.469 4.469 4.556 -0.087 RESID 99 (N): C 178.220 178.220 177.171 1.049 RESID 99 (N): CA 56.094 56.094 55.793 0.301 RESID 99 (N): CB 38.372 38.372 38.366 0.006 RESID 99 (N): H 8.104 8.104 7.666 0.438 RESID 100 (I): N 121.160 121.160 120.605 0.555 RESID 100 (I): HA 3.646 3.646 3.742 -0.096 RESID 100 (I): C 177.361 177.361 177.696 -0.335 RESID 100 (I): CA 62.746 62.746 64.091 -1.345 RESID 100 (I): CB 35.702 35.702 36.977 -1.275 RESID 100 (I): H 8.020 8.020 7.770 0.250 RESID 101 (K): N 120.747 120.747 119.901 0.846 RESID 101 (K): HA 3.684 3.684 3.977 -0.293 RESID 101 (K): C 177.127 177.127 178.992 -1.865 RESID 101 (K): CA 60.160 60.160 59.608 0.552 RESID 101 (K): CB 32.997 32.997 31.835 1.162 RESID 101 (K): H 8.907 8.907 7.970 0.937 RESID 102 (M): N 116.126 116.126 116.869 -0.743 RESID 102 (M): HA 4.245 4.245 4.388 -0.143 RESID 102 (M): C 178.941 178.941 178.152 0.789 RESID 102 (M): CA 58.367 58.367 58.003 0.364 RESID 102 (M): CB 32.055 32.055 32.974 -0.919 RESID 102 (M): H 8.002 8.002 7.614 0.388 RESID 103 (T): N 117.988 117.988 116.304 1.684 RESID 103 (T): HA 3.861 3.861 4.087 -0.226 RESID 103 (T): C 176.493 176.493 176.234 0.259 RESID 103 (T): CA 66.168 66.168 64.911 1.257 RESID 103 (T): CB 67.923 67.923 68.686 -0.763 RESID 103 (T): H 7.694 7.694 7.932 -0.238 RESID 104 (L): N 119.248 119.248 121.918 -2.670 RESID 104 (L): HA 3.880 3.880 3.971 -0.091 RESID 104 (L): C 178.072 178.072 178.116 -0.044 RESID 104 (L): CA 58.046 58.046 58.754 -0.708 RESID 104 (L): CB 42.894 42.894 41.428 1.466 RESID 104 (L): H 8.530 8.530 8.774 -0.244 RESID 105 (Q): N 119.071 119.071 117.349 1.722 RESID 105 (Q): HA 3.968 3.968 3.808 0.160 RESID 105 (Q): C 178.675 178.675 178.063 0.612 RESID 105 (Q): CA 59.073 59.073 58.990 0.083 RESID 105 (Q): CB 27.968 27.968 27.769 0.199 RESID 105 (Q): H 8.623 8.623 7.805 0.818 RESID 106 (Q): N 117.946 117.946 118.901 -0.955 RESID 106 (Q): HA 4.039 4.039 4.097 -0.058 RESID 106 (Q): C 178.677 178.677 178.077 0.600 RESID 106 (Q): CA 58.715 58.715 58.234 0.480 RESID 106 (Q): CB 28.464 28.464 28.141 0.323 RESID 106 (Q): H 7.581 7.581 7.928 -0.347 RESID 107 (I): N 120.013 120.013 118.181 1.832 RESID 107 (I): HA 3.465 3.465 3.806 -0.341 RESID 107 (I): C 177.586 177.586 178.434 -0.848 RESID 107 (I): CA 65.482 65.482 64.124 1.358 RESID 107 (I): CB 39.139 39.139 38.563 0.576 RESID 107 (I): H 7.801 7.801 7.997 -0.196 RESID 108 (I): N 117.686 117.686 122.412 -4.726 RESID 108 (I): HA 3.784 3.784 3.858 -0.074 RESID 108 (I): C 179.171 179.171 178.484 0.687 RESID 108 (I): CA 65.603 65.603 65.471 0.132 RESID 108 (I): CB 38.241 38.241 37.480 0.761 RESID 108 (I): H 8.734 8.734 8.463 0.271 RESID 109 (S): N 114.198 114.198 114.616 -0.418 RESID 109 (S): HA 4.214 4.214 4.128 0.086 RESID 109 (S): C 176.381 176.381 175.985 0.396 RESID 109 (S): CA 61.564 61.564 61.623 -0.059 RESID 109 (S): CB 62.831 62.831 62.850 -0.019 RESID 109 (S): H 7.881 7.881 8.567 -0.686 RESID 110 (R): N 121.010 121.010 119.976 1.034 RESID 110 (R): HA 4.137 4.137 3.912 0.225 RESID 110 (R): C 178.636 178.636 177.971 0.665 RESID 110 (R): CA 58.376 58.376 58.704 -0.328 RESID 110 (R): CB 29.850 29.850 29.887 -0.037 RESID 110 (R): H 7.550 7.550 7.352 0.198 RESID 111 (Y): N 117.243 117.243 115.447 1.796 RESID 111 (Y): HA 4.795 4.795 4.644 0.151 RESID 111 (Y): C 176.218 176.218 177.006 -0.788 RESID 111 (Y): CA 57.574 57.574 58.494 -0.920 RESID 111 (Y): CB 37.492 37.492 38.317 -0.825 RESID 111 (Y): H 7.496 7.496 7.531 -0.035 RESID 112 (K): N 121.040 121.040 121.144 -0.104 RESID 112 (K): HA 4.334 4.334 4.015 0.319 RESID 112 (K): C 177.437 177.437 178.205 -0.768 RESID 112 (K): CA 57.630 57.630 59.548 -1.918 RESID 112 (K): CB 32.590 32.590 32.194 0.396 RESID 112 (K): H 7.755 7.755 7.786 -0.031 RESID 113 (D): N 120.593 120.593 119.099 1.494 RESID 113 (D): HA 4.637 4.637 4.446 0.191 RESID 113 (D): C 176.587 176.587 177.345 -0.758 RESID 113 (D): CB 41.093 41.093 40.775 0.318 RESID 113 (D): H 8.246 8.246 8.061 0.185 RESID 114 (A): N 123.721 123.721 120.845 2.876 RESID 114 (A): HA 4.349 4.349 4.251 0.098 RESID 114 (A): C 178.004 178.004 178.338 -0.334 RESID 114 (A): CA 52.886 52.886 53.192 -0.306 RESID 114 (A): CB 19.265 19.265 19.265 -0.000 RESID 114 (A): H 8.038 8.038 7.950 0.088 N HA C CA CB H RESID 3 (H): ----- -0.104 0.107 0.884 2.306 ----- RESID 4 (S): 1.328 0.415 0.891 -0.953 0.237 -0.011 RESID 5 (G): -0.234 ----- -1.129 0.468 ----- -0.500 RESID 6 (A): 2.386 0.303 0.670 0.375 0.433 0.198 RESID 7 (A): -5.628 0.654 0.929 2.032 2.705 0.560 RESID 8 (I): 6.636 -0.014 0.440 1.897 0.560 0.712 RESID 9 (F): 3.719 -0.397 -0.739 0.349 -2.696 -0.833 RESID 10 (E): 0.571 -0.310 -0.036 -0.970 -1.043 -0.272 RESID 11 (K): -6.683 -0.584 0.460 1.101 -1.137 -0.316 RESID 12 (V): 2.373 0.053 0.286 1.150 -0.098 -0.113 RESID 13 (S): -1.057 -0.060 0.498 0.537 -0.406 0.098 RESID 14 (G): 4.898 ----- 0.658 0.849 ----- -0.003 RESID 15 (I): 3.509 0.422 1.291 -0.080 1.702 0.543 RESID 16 (I): -1.121 0.667 -0.532 -0.259 2.451 0.178 RESID 17 (A): -3.014 0.122 1.892 1.070 -0.502 0.389 RESID 18 (I): -0.909 0.087 -1.577 0.125 0.663 0.100 RESID 19 (N): 0.351 0.316 -0.432 -1.482 0.753 0.238 RESID 20 (E): -2.169 0.323 0.561 -1.242 0.859 1.179 RESID 21 (D): 3.719 -0.133 -0.094 0.981 -0.846 0.621 RESID 22 (V): -3.210 -0.065 -2.664 -0.337 0.513 -0.421 RESID 23 (S): -0.288 0.207 ----- -7.172 2.259 -0.559 RESID 24 (P): ----- 0.169 -0.872 0.780 3.108 ----- RESID 25 (A): -8.401 0.080 -1.444 -0.073 1.340 -0.571 RESID 26 (E): -8.311 -0.152 -0.292 0.511 1.559 -0.288 RESID 27 (L): 1.796 0.092 -0.650 -0.121 0.870 -0.445 RESID 28 (T): -3.160 0.164 -1.163 -0.525 2.523 0.006 RESID 29 (W): -2.343 0.442 -0.338 -0.352 1.859 -0.109 RESID 30 (R): -4.061 0.475 -1.170 -0.789 0.822 -1.561 RESID 31 (S): -4.587 0.403 1.199 -1.419 0.694 -0.337 RESID 32 (T): 4.933 -0.314 0.156 1.260 -0.228 0.277 RESID 33 (D): -2.735 -0.010 0.080 0.175 ----- 0.163 RESID 34 (G): 2.224 ----- -0.804 0.390 ----- -0.066 RESID 35 (D): -2.270 -0.227 -0.065 0.433 -0.758 0.074 RESID 36 (K): 0.483 0.150 0.471 0.057 0.435 -0.094 RESID 37 (V): -0.608 0.182 -0.142 -0.120 0.445 -0.009 RESID 38 (H): 1.155 0.103 0.025 -0.002 0.319 0.679 RESID 39 (T): 4.300 0.070 0.382 0.142 -0.464 0.711 RESID 40 (V): -0.005 -0.413 0.587 0.218 -1.698 0.212 RESID 41 (V): 1.772 -0.231 2.713 1.857 -0.786 0.344 RESID 42 (L): 0.739 -0.194 -2.277 1.589 0.267 0.807 RESID 43 (S): -2.539 1.673 0.384 -1.050 -1.259 -1.375 RESID 44 (T): -1.235 0.333 -2.201 -0.993 -0.305 -0.014 RESID 45 (I): -4.508 0.337 -2.232 -3.878 1.129 -0.740 RESID 46 (D): -0.608 0.305 -0.426 -1.189 2.765 1.088 RESID 47 (K): -0.505 0.246 -1.171 -0.869 1.786 -0.189 RESID 48 (L): 6.338 -0.264 -0.188 0.067 0.303 0.457 RESID 49 (Q): 2.858 0.756 0.482 -0.345 0.762 0.159 RESID 50 (A): -0.835 1.341 0.806 -1.271 3.148 0.999 RESID 51 (T): -1.971 -0.009 ----- 0.363 -0.254 0.282 RESID 52 (P): ----- 0.323 -0.054 -0.339 0.689 ----- RESID 53 (A): 2.841 0.015 -0.554 0.591 -0.395 0.387 RESID 54 (S): -5.925 -0.087 0.329 -0.862 0.075 -0.462 RESID 55 (S): 0.439 -0.040 0.939 -0.212 -0.340 -0.208 RESID 56 (E): -2.022 0.087 1.428 -0.544 -0.140 -0.008 RESID 57 (K): -0.094 -0.210 0.231 1.269 1.660 0.419 RESID 58 (M): -2.025 -0.436 -1.487 -0.103 3.033 -0.077 RESID 59 (M): -2.261 0.704 0.049 -0.310 2.227 -1.016 RESID 60 (L): -3.665 1.027 0.442 -0.925 3.058 0.542 RESID 61 (R): 2.446 0.459 -0.808 0.118 0.918 1.053 RESID 62 (L): 2.378 0.103 0.553 0.823 -2.275 0.553 RESID 63 (I): -2.499 0.356 0.735 0.037 -0.061 -0.290 RESID 64 (G): 0.526 ----- -0.267 1.959 ----- 1.163 RESID 65 (K): -0.271 0.104 -0.847 -0.390 1.423 0.114 RESID 66 (V): -2.767 -0.100 0.473 -0.005 0.018 0.458 RESID 67 (D): 8.248 0.054 2.044 -1.216 -1.288 0.083 RESID 68 (E): 2.868 -0.491 1.645 1.778 -0.563 0.210 RESID 69 (S): 1.304 -0.257 1.572 1.115 0.295 0.146 RESID 70 (K): 1.081 0.002 1.800 -0.903 ----- -0.293 RESID 71 (K): 1.996 0.434 0.200 -0.637 ----- -0.560 RESID 72 (R): 0.733 -0.097 0.207 1.079 -0.337 0.193 RESID 73 (K): 2.634 0.675 0.691 -0.859 2.048 0.076 RESID 74 (D): 2.591 -0.042 1.051 -0.327 0.146 0.302 RESID 75 (N): -1.194 0.143 0.634 -0.683 0.767 -0.257 RESID 76 (E): -2.105 -0.022 -0.120 -0.866 ----- -0.084 RESID 77 (G): 1.082 ----- 1.554 0.633 ----- 0.260 RESID 78 (N): 1.207 -0.007 0.341 0.122 -0.368 0.340 RESID 79 (E): -3.385 0.375 0.355 -0.855 2.308 0.037 RESID 80 (V): 3.916 -0.282 1.343 1.448 -1.429 0.695 RESID 81 (V): 8.388 -0.027 ----- 0.869 0.547 0.271 RESID 82 (P): ----- 0.079 -0.624 -0.821 ----- ----- RESID 83 (K): -3.857 0.287 ----- -2.185 ----- 0.013 RESID 84 (P): ----- -0.123 0.741 -0.218 -0.059 ----- RESID 85 (Q): -0.746 0.073 -0.002 -0.731 1.153 -0.045 RESID 86 (R): -0.934 0.295 -0.159 0.554 -0.393 0.240 RESID 87 (H): 0.721 0.051 -0.013 -0.272 2.975 -0.192 RESID 88 (M): 1.982 0.932 -0.665 -0.551 2.543 -0.141 RESID 89 (F): -1.287 -0.020 -1.414 0.328 2.212 0.392 RESID 90 (S): 0.398 0.721 0.050 -0.355 0.184 -0.412 RESID 91 (F): -2.940 0.035 -0.581 0.090 1.187 0.426 RESID 92 (N): -1.244 0.271 0.193 -1.414 -0.939 0.081 RESID 93 (N): -0.261 -0.012 -0.151 0.966 1.551 -1.000 RESID 94 (R): 11.387 -0.628 -0.498 1.601 ----- 0.705 RESID 95 (T): -0.263 -0.199 1.110 0.669 -0.062 -0.002 RESID 96 (V): 1.954 -0.030 0.649 -0.212 0.068 -0.748 RESID 97 (M): 1.763 -1.402 -0.163 ----- ----- -0.645 RESID 98 (D): -2.307 -0.077 0.194 -0.282 -0.896 0.868 RESID 99 (N): 2.028 -0.087 1.049 0.301 0.006 0.438 RESID 100 (I): 0.555 -0.096 -0.335 -1.345 -1.275 0.250 RESID 101 (K): 0.846 -0.293 -1.865 0.552 1.162 0.937 RESID 102 (M): -0.743 -0.143 0.789 0.364 -0.919 0.388 RESID 103 (T): 1.684 -0.226 0.259 1.257 -0.763 -0.238 RESID 104 (L): -2.670 -0.091 -0.044 -0.708 1.466 -0.244 RESID 105 (Q): 1.722 0.160 0.612 0.083 0.199 0.818 RESID 106 (Q): -0.955 -0.058 0.600 0.480 0.323 -0.347 RESID 107 (I): 1.832 -0.341 -0.848 1.358 0.576 -0.196 RESID 108 (I): -4.726 -0.074 0.687 0.132 0.761 0.271 RESID 109 (S): -0.418 0.086 0.396 -0.059 -0.019 -0.686 RESID 110 (R): 1.034 0.225 0.665 -0.328 -0.037 0.198 RESID 111 (Y): 1.796 0.151 -0.788 -0.920 -0.825 -0.035 RESID 112 (K): -0.104 0.319 -0.768 -1.918 0.396 -0.031 RESID 113 (D): 1.494 0.191 -0.758 ----- 0.318 0.185 RESID 114 (A): 2.876 0.098 -0.334 -0.306 -0.000 0.088 DATA CS_STAT_INFO N RMS: 3.212 ppm Count: 108 Average Difference: -0.063 +/- 3.227 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 118 Average Difference: -0.094 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 108 Average Difference: -0.054 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 111 Average Difference: 0.081 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 100 Average Difference: -0.495 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 108 Average Difference: -0.065 +/- 0.510 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 116.259 -2.842 RESID 2 (S): HA 4.355 4.355 4.247 0.108 RESID 2 (S): CA 58.647 58.647 60.331 -1.684 RESID 2 (S): CB 63.504 63.504 63.451 0.053 RESID 2 (S): H 8.096 8.096 8.480 -0.384 RESID 3 (H): HA 4.677 4.677 4.710 -0.033 RESID 3 (H): C 173.601 173.601 173.251 0.350 RESID 3 (H): CA 56.229 56.229 53.171 3.058 RESID 3 (H): CB 31.323 31.323 27.229 4.094 RESID 4 (S): N 113.555 113.555 114.132 -0.577 RESID 4 (S): HA 5.483 5.483 4.934 0.549 RESID 4 (S): C 173.624 173.624 172.864 0.760 RESID 4 (S): CA 56.904 56.904 58.457 -1.553 RESID 4 (S): CB 65.900 65.900 65.345 0.555 RESID 4 (S): H 7.865 7.865 7.831 0.034 RESID 5 (G): N 107.050 107.050 107.095 -0.045 RESID 5 (G): C 170.915 170.915 171.934 -1.019 RESID 5 (G): CA 45.417 45.417 44.246 1.171 RESID 5 (G): H 8.370 8.370 8.761 -0.391 RESID 6 (A): N 125.347 125.347 123.332 2.015 RESID 6 (A): HA 4.953 4.953 4.634 0.319 RESID 6 (A): C 176.816 176.816 176.457 0.359 RESID 6 (A): CA 52.605 52.605 52.257 0.348 RESID 6 (A): CB 19.373 19.373 18.844 0.529 RESID 6 (A): H 8.671 8.671 8.438 0.233 RESID 7 (A): N 120.077 120.077 125.673 -5.596 RESID 7 (A): HA 4.662 4.662 4.400 0.262 RESID 7 (A): C 176.697 176.697 175.801 0.896 RESID 7 (A): CA 51.668 51.668 49.783 1.885 RESID 7 (A): CB 24.048 24.048 21.664 2.384 RESID 7 (A): H 8.391 8.391 7.902 0.489 RESID 8 (I): N 125.517 125.517 117.398 8.119 RESID 8 (I): HA 4.987 4.987 5.127 -0.140 RESID 8 (I): C 175.327 175.327 174.820 0.507 RESID 8 (I): CA 59.844 59.844 60.111 -0.267 RESID 8 (I): CB 39.589 39.589 41.239 -1.650 RESID 8 (I): H 9.383 9.383 7.990 1.393 RESID 9 (F): N 128.853 128.853 125.015 3.838 RESID 9 (F): HA 4.317 4.317 4.779 -0.462 RESID 9 (F): C 173.920 173.920 174.606 -0.686 RESID 9 (F): CA 56.118 56.118 56.344 -0.226 RESID 9 (F): CB 39.825 39.825 43.079 -3.254 RESID 9 (F): H 8.467 8.467 9.306 -0.839 RESID 10 (E): N 126.396 126.396 124.488 1.908 RESID 10 (E): HA 3.202 3.202 3.537 -0.335 RESID 10 (E): C 175.226 175.226 176.068 -0.842 RESID 10 (E): CA 56.680 56.680 57.744 -1.064 RESID 10 (E): CB 26.695 26.695 28.254 -1.559 RESID 10 (E): H 8.769 8.769 8.713 0.056 RESID 11 (K): N 105.585 105.585 111.423 -5.838 RESID 11 (K): HA 3.402 3.402 3.855 -0.453 RESID 11 (K): C 175.596 175.596 175.365 0.231 RESID 11 (K): CA 58.448 58.448 57.745 0.703 RESID 11 (K): CB 30.134 30.134 31.322 -1.188 RESID 11 (K): H 7.931 7.931 8.344 -0.413 RESID 12 (V): N 123.819 123.819 121.871 1.948 RESID 12 (V): HA 4.417 4.417 4.415 0.002 RESID 12 (V): C 175.188 175.188 174.578 0.610 RESID 12 (V): CA 61.685 61.685 60.406 1.279 RESID 12 (V): CB 34.179 34.179 34.255 -0.076 RESID 12 (V): H 7.954 7.954 8.136 -0.182 RESID 13 (S): N 121.981 121.981 122.862 -0.881 RESID 13 (S): HA 4.624 4.624 4.893 -0.269 RESID 13 (S): C 175.408 175.408 174.244 1.164 RESID 13 (S): CA 59.766 59.766 58.321 1.445 RESID 13 (S): CB 63.591 63.591 64.458 -0.867 RESID 13 (S): H 8.895 8.895 8.780 0.116 RESID 14 (G): N 113.215 113.215 109.826 3.389 RESID 14 (G): C 172.790 172.790 172.174 0.616 RESID 14 (G): CA 46.537 46.537 45.297 1.240 RESID 14 (G): H 8.287 8.287 9.334 -1.047 RESID 15 (I): N 123.244 123.244 119.874 3.370 RESID 15 (I): HA 4.820 4.820 4.390 0.430 RESID 15 (I): C 175.417 175.417 174.052 1.365 RESID 15 (I): CA 59.303 59.303 59.517 -0.214 RESID 15 (I): CB 41.796 41.796 40.234 1.562 RESID 15 (I): H 8.330 8.330 7.664 0.666 RESID 16 (I): N 127.640 127.640 128.626 -0.986 RESID 16 (I): HA 4.967 4.967 4.319 0.648 RESID 16 (I): C 173.248 173.248 173.707 -0.459 RESID 16 (I): CA 59.812 59.812 60.024 -0.212 RESID 16 (I): CB 41.723 41.723 39.336 2.388 RESID 16 (I): H 9.438 9.438 9.237 0.201 RESID 17 (A): N 127.760 127.760 130.835 -3.075 RESID 17 (A): HA 5.105 5.105 4.835 0.270 RESID 17 (A): C 177.510 177.510 175.354 2.156 RESID 17 (A): CA 51.445 51.445 50.262 1.183 RESID 17 (A): CB 22.161 22.161 22.530 -0.369 RESID 17 (A): H 8.968 8.968 8.460 0.508 RESID 18 (I): N 122.269 122.269 122.921 -0.652 RESID 18 (I): HA 4.591 4.591 4.433 0.158 RESID 18 (I): C 174.334 174.334 175.497 -1.163 RESID 18 (I): CA 60.656 60.656 60.262 0.394 RESID 18 (I): CB 39.064 39.064 38.249 0.815 RESID 18 (I): H 8.665 8.665 8.299 0.366 RESID 19 (N): N 127.568 127.568 126.845 0.723 RESID 19 (N): HA 5.080 5.080 4.676 0.404 RESID 19 (N): C 174.784 174.784 175.269 -0.485 RESID 19 (N): CA 51.638 51.638 52.754 -1.116 RESID 19 (N): CB 39.591 39.591 38.645 0.946 RESID 19 (N): H 9.378 9.378 9.080 0.298 RESID 20 (E): N 121.587 121.587 124.140 -2.553 RESID 20 (E): HA 4.703 4.703 4.375 0.328 RESID 20 (E): C 176.152 176.152 175.760 0.392 RESID 20 (E): CA 55.891 55.891 57.364 -1.473 RESID 20 (E): CB 30.867 30.867 29.776 1.091 RESID 20 (E): H 9.046 9.046 8.184 0.862 RESID 21 (D): N 121.077 121.077 116.905 4.172 RESID 21 (D): HA 4.619 4.619 4.693 -0.074 RESID 21 (D): C 175.688 175.688 176.207 -0.519 RESID 21 (D): CA 55.512 55.512 55.084 0.428 RESID 21 (D): CB 40.476 40.476 41.130 -0.654 RESID 21 (D): H 8.724 8.724 8.327 0.397 RESID 22 (V): N 113.035 113.035 116.266 -3.231 RESID 22 (V): HA 4.318 4.318 4.261 0.057 RESID 22 (V): C 173.445 173.445 176.373 -2.928 RESID 22 (V): CA 59.049 59.049 60.872 -1.823 RESID 22 (V): CB 34.022 34.022 33.329 0.693 RESID 22 (V): H 6.844 6.844 7.350 -0.506 RESID 23 (S): N 114.945 114.945 115.520 -0.575 RESID 23 (S): HA 4.735 4.735 4.719 0.016 RESID 23 (S): CA 53.765 53.765 60.202 -6.437 RESID 23 (S): CB 64.743 64.743 61.763 2.980 RESID 23 (S): H 8.046 8.046 8.757 -0.711 RESID 24 (P): HA 4.768 4.768 4.696 0.072 RESID 24 (P): C 174.807 174.807 175.578 -0.771 RESID 24 (P): CA 62.760 62.760 63.046 -0.286 RESID 24 (P): CB 34.741 34.741 31.882 2.859 RESID 25 (A): N 120.415 120.415 118.186 2.229 RESID 25 (A): HA 4.515 4.515 4.164 0.351 RESID 25 (A): C 175.790 175.790 176.171 -0.381 RESID 25 (A): CA 52.533 52.533 52.832 -0.299 RESID 25 (A): CB 20.582 20.582 18.581 2.002 RESID 25 (A): H 7.979 7.979 7.996 -0.017 RESID 26 (E): N 115.395 115.395 122.546 -7.151 RESID 26 (E): HA 5.039 5.039 5.153 -0.114 RESID 26 (E): C 174.619 174.619 175.083 -0.464 RESID 26 (E): CA 54.029 54.029 54.402 -0.373 RESID 26 (E): CB 34.616 34.616 33.046 1.570 RESID 26 (E): H 7.851 7.851 7.988 -0.137 RESID 27 (L): N 124.661 124.661 123.658 1.003 RESID 27 (L): HA 5.026 5.026 5.004 0.022 RESID 27 (L): C 174.740 174.740 175.174 -0.434 RESID 27 (L): CA 53.781 53.781 53.970 -0.189 RESID 27 (L): CB 45.609 45.609 44.674 0.935 RESID 27 (L): H 8.898 8.898 9.407 -0.509 RESID 28 (T): N 121.731 121.731 124.956 -3.225 RESID 28 (T): HA 5.207 5.207 5.090 0.117 RESID 28 (T): C 172.661 172.661 173.669 -1.008 RESID 28 (T): CA 61.178 61.178 62.303 -1.125 RESID 28 (T): CB 71.422 71.422 69.244 2.178 RESID 28 (T): H 9.283 9.283 9.155 0.128 RESID 29 (W): N 128.950 128.950 131.657 -2.707 RESID 29 (W): HA 5.431 5.431 5.098 0.333 RESID 29 (W): C 173.939 173.939 174.445 -0.506 RESID 29 (W): CA 55.782 55.782 56.137 -0.355 RESID 29 (W): CB 32.177 32.177 30.906 1.271 RESID 29 (W): H 9.399 9.399 9.560 -0.161 RESID 30 (R): N 126.402 126.402 130.986 -4.584 RESID 30 (R): HA 4.829 4.829 4.305 0.524 RESID 30 (R): C 174.751 174.751 175.262 -0.511 RESID 30 (R): CA 53.389 53.389 53.901 -0.512 RESID 30 (R): CB 33.818 33.818 32.723 1.095 RESID 30 (R): H 7.613 7.613 9.125 -1.512 RESID 31 (S): N 118.353 118.353 121.912 -3.559 RESID 31 (S): HA 4.138 4.138 3.712 0.426 RESID 31 (S): C 176.426 176.426 175.262 1.164 RESID 31 (S): CA 58.013 58.013 58.790 -0.777 RESID 31 (S): CB 64.081 64.081 63.523 0.559 RESID 31 (S): H 8.086 8.086 8.239 -0.153 RESID 32 (T): N 119.213 119.213 116.774 2.439 RESID 32 (T): HA 3.856 3.856 4.140 -0.284 RESID 32 (T): C 175.664 175.664 175.464 0.200 RESID 32 (T): CA 66.142 66.142 64.423 1.719 RESID 32 (T): CB 68.446 68.446 68.973 -0.527 RESID 32 (T): H 8.556 8.556 8.290 0.266 RESID 33 (D): N 117.260 117.260 120.507 -3.247 RESID 33 (D): HA 4.627 4.627 4.631 -0.004 RESID 33 (D): C 177.098 177.098 177.113 -0.015 RESID 33 (D): CA 54.367 54.367 54.706 -0.339 RESID 33 (D): H 8.236 8.236 7.909 0.327 RESID 34 (G): N 109.136 109.136 107.521 1.615 RESID 34 (G): C 173.778 173.778 174.531 -0.753 RESID 34 (G): CA 45.399 45.399 44.725 0.674 RESID 34 (G): H 7.935 7.935 7.978 -0.043 RESID 35 (D): N 117.913 117.913 120.445 -2.532 RESID 35 (D): HA 4.530 4.530 4.672 -0.142 RESID 35 (D): C 175.403 175.403 175.663 -0.260 RESID 35 (D): CA 54.811 54.811 55.353 -0.542 RESID 35 (D): CB 41.042 41.042 41.837 -0.795 RESID 35 (D): H 8.271 8.271 8.068 0.203 RESID 36 (K): N 120.335 120.335 118.715 1.620 RESID 36 (K): HA 4.907 4.907 4.692 0.215 RESID 36 (K): C 174.651 174.651 174.074 0.577 RESID 36 (K): CA 55.407 55.407 55.735 -0.328 RESID 36 (K): CB 35.834 35.834 36.055 -0.221 RESID 36 (K): H 7.769 7.769 7.629 0.140 RESID 37 (V): N 121.484 121.484 120.683 0.801 RESID 37 (V): HA 5.315 5.315 5.112 0.203 RESID 37 (V): C 175.069 175.069 175.124 -0.055 RESID 37 (V): CA 60.098 60.098 60.198 -0.100 RESID 37 (V): CB 36.058 36.058 35.991 0.067 RESID 37 (V): H 8.582 8.582 8.508 0.074 RESID 38 (H): N 125.660 125.660 124.009 1.651 RESID 38 (H): HA 5.084 5.084 4.906 0.178 RESID 38 (H): C 173.268 173.268 173.337 -0.069 RESID 38 (H): CA 56.068 56.068 56.140 -0.072 RESID 38 (H): CB 34.088 34.088 34.025 0.063 RESID 38 (H): H 9.621 9.621 9.140 0.481 RESID 39 (T): N 124.752 124.752 120.207 4.545 RESID 39 (T): HA 5.139 5.139 5.085 0.054 RESID 39 (T): C 173.208 173.208 173.076 0.132 RESID 39 (T): CA 61.518 61.518 61.591 -0.073 RESID 39 (T): CB 70.665 70.665 71.036 -0.371 RESID 39 (T): H 8.527 8.527 7.910 0.617 RESID 40 (V): N 126.002 126.002 126.263 -0.261 RESID 40 (V): HA 3.924 3.924 4.304 -0.380 RESID 40 (V): C 174.731 174.731 173.836 0.895 RESID 40 (V): CA 60.350 60.350 60.867 -0.517 RESID 40 (V): CB 34.365 34.365 35.632 -1.267 RESID 40 (V): H 9.388 9.388 9.248 0.140 RESID 41 (V): N 129.872 129.872 128.546 1.326 RESID 41 (V): HA 3.984 3.984 4.299 -0.315 RESID 41 (V): C 179.410 179.410 176.568 2.842 RESID 41 (V): CA 63.616 63.616 61.706 1.909 RESID 41 (V): CB 30.988 30.988 31.158 -0.170 RESID 41 (V): H 9.054 9.054 8.969 0.085 RESID 42 (L): N 130.076 130.076 128.609 1.467 RESID 42 (L): HA 3.954 3.954 4.181 -0.227 RESID 42 (L): C 176.121 176.121 178.580 -2.459 RESID 42 (L): CA 58.622 58.622 57.076 1.546 RESID 42 (L): CB 40.823 40.823 40.535 0.288 RESID 42 (L): H 9.193 9.193 8.168 1.025 RESID 43 (S): N 109.703 109.703 112.071 -2.368 RESID 43 (S): HA 3.944 3.944 2.775 1.169 RESID 43 (S): C 175.455 175.455 175.244 0.211 RESID 43 (S): CA 59.442 59.442 60.168 -0.726 RESID 43 (S): CB 61.299 61.299 62.691 -1.392 RESID 43 (S): H 6.961 6.961 8.455 -1.494 RESID 44 (T): N 110.409 110.409 111.923 -1.514 RESID 44 (T): HA 4.519 4.519 4.263 0.256 RESID 44 (T): C 173.493 173.493 175.744 -2.251 RESID 44 (T): CA 62.076 62.076 62.876 -0.800 RESID 44 (T): CB 69.788 69.788 69.724 0.064 RESID 44 (T): H 7.657 7.657 7.619 0.038 RESID 45 (I): N 120.972 120.972 124.863 -3.891 RESID 45 (I): HA 4.325 4.325 4.043 0.282 RESID 45 (I): C 173.882 173.882 176.864 -2.982 RESID 45 (I): CA 58.040 58.040 61.376 -3.336 RESID 45 (I): CB 36.500 36.500 35.212 1.288 RESID 45 (I): H 7.089 7.089 7.913 -0.824 RESID 46 (D): N 126.759 126.759 130.365 -3.606 RESID 46 (D): HA 4.662 4.662 4.439 0.223 RESID 46 (D): C 175.424 175.424 175.893 -0.469 RESID 46 (D): CA 55.017 55.017 56.322 -1.306 RESID 46 (D): CB 44.583 44.583 41.915 2.668 RESID 46 (D): H 9.372 9.372 8.650 0.722 RESID 47 (K): N 111.663 111.663 115.122 -3.459 RESID 47 (K): HA 4.753 4.753 4.599 0.154 RESID 47 (K): C 172.574 172.574 173.972 -1.398 RESID 47 (K): CA 54.615 54.615 55.075 -0.460 RESID 47 (K): CB 36.196 36.196 35.702 0.494 RESID 47 (K): H 7.522 7.522 7.496 0.026 RESID 48 (L): N 123.295 123.295 121.443 1.852 RESID 48 (L): HA 5.143 5.143 4.949 0.194 RESID 48 (L): C 174.770 174.770 176.018 -1.248 RESID 48 (L): CA 52.936 52.936 53.640 -0.704 RESID 48 (L): CB 45.580 45.580 44.808 0.772 RESID 48 (L): H 8.938 8.938 8.402 0.536 RESID 49 (Q): N 120.979 120.979 120.904 0.075 RESID 49 (Q): HA 5.512 5.512 4.640 0.872 RESID 49 (Q): C 174.626 174.626 174.013 0.613 RESID 49 (Q): CA 53.631 53.631 55.150 -1.519 RESID 49 (Q): CB 34.089 34.089 33.420 0.669 RESID 49 (Q): H 9.246 9.246 8.560 0.686 RESID 50 (A): N 122.440 122.440 124.994 -2.554 RESID 50 (A): HA 5.808 5.808 4.810 0.998 RESID 50 (A): C 177.277 177.277 176.397 0.880 RESID 50 (A): CA 50.621 50.621 51.187 -0.566 RESID 50 (A): CB 24.523 24.523 21.637 2.886 RESID 50 (A): H 9.365 9.365 8.337 1.028 RESID 51 (T): N 114.289 114.289 117.479 -3.190 RESID 51 (T): HA 4.615 4.615 4.354 0.261 RESID 51 (T): CA 59.197 59.197 61.079 -1.882 RESID 51 (T): CB 67.937 67.937 68.428 -0.491 RESID 51 (T): H 8.368 8.368 8.101 0.267 RESID 52 (P): HA 4.531 4.531 4.556 -0.025 RESID 52 (P): C 178.380 178.380 177.174 1.206 RESID 52 (P): CA 62.375 62.375 61.958 0.417 RESID 52 (P): CB 32.640 32.640 32.049 0.591 RESID 53 (A): N 126.235 126.235 122.486 3.749 RESID 53 (A): HA 4.030 4.030 4.173 -0.143 RESID 53 (A): C 177.700 177.700 178.500 -0.800 RESID 53 (A): CA 54.795 54.795 53.997 0.798 RESID 53 (A): CB 18.019 18.019 18.494 -0.475 RESID 53 (A): H 9.122 9.122 8.413 0.709 RESID 54 (S): N 107.216 107.216 111.573 -4.357 RESID 54 (S): HA 4.238 4.238 4.470 -0.232 RESID 54 (S): C 174.957 174.957 174.545 0.412 RESID 54 (S): CA 58.260 58.260 59.234 -0.974 RESID 54 (S): CB 63.120 63.120 63.513 -0.393 RESID 54 (S): H 7.620 7.620 8.049 -0.429 RESID 55 (S): N 117.523 117.523 116.904 0.619 RESID 55 (S): HA 4.469 4.469 4.486 -0.017 RESID 55 (S): C 174.952 174.952 174.414 0.538 RESID 55 (S): CA 57.500 57.500 57.980 -0.480 RESID 55 (S): CB 63.801 63.801 64.211 -0.410 RESID 55 (S): H 7.676 7.676 7.639 0.037 RESID 56 (E): N 124.557 124.557 126.823 -2.266 RESID 56 (E): HA 4.179 4.179 4.163 0.016 RESID 56 (E): C 177.924 177.924 176.604 1.320 RESID 56 (E): CA 57.661 57.661 58.107 -0.446 RESID 56 (E): CB 29.829 29.829 29.933 -0.104 RESID 56 (E): H 8.844 8.844 8.794 0.050 RESID 57 (K): N 119.220 119.220 119.506 -0.286 RESID 57 (K): HA 4.296 4.296 4.559 -0.263 RESID 57 (K): C 175.667 175.667 175.517 0.150 RESID 57 (K): CA 55.855 55.855 54.360 1.495 RESID 57 (K): CB 33.855 33.855 32.064 1.791 RESID 57 (K): H 8.259 8.259 7.476 0.783 RESID 58 (M): N 123.270 123.270 125.364 -2.094 RESID 58 (M): HA 4.288 4.288 4.440 -0.152 RESID 58 (M): C 174.107 174.107 175.815 -1.708 RESID 58 (M): CA 55.067 55.067 55.687 -0.619 RESID 58 (M): CB 35.381 35.381 33.145 2.236 RESID 58 (M): H 8.811 8.811 8.837 -0.026 RESID 59 (M): N 120.490 120.490 122.518 -2.028 RESID 59 (M): HA 5.873 5.873 5.051 0.822 RESID 59 (M): C 174.459 174.459 174.095 0.364 RESID 59 (M): CA 54.903 54.903 55.243 -0.340 RESID 59 (M): CB 39.231 39.231 37.161 2.070 RESID 59 (M): H 8.395 8.395 9.326 -0.931 RESID 60 (L): N 118.105 118.105 122.457 -4.352 RESID 60 (L): HA 5.664 5.664 4.865 0.799 RESID 60 (L): C 175.664 175.664 175.323 0.341 RESID 60 (L): CA 53.128 53.128 54.082 -0.954 RESID 60 (L): CB 47.435 47.435 44.995 2.441 RESID 60 (L): H 9.103 9.103 9.329 -0.226 RESID 61 (R): N 120.757 120.757 121.596 -0.839 RESID 61 (R): HA 5.458 5.458 5.188 0.270 RESID 61 (R): C 173.515 173.515 174.336 -0.821 RESID 61 (R): CA 54.724 54.724 54.836 -0.112 RESID 61 (R): CB 35.132 35.132 33.587 1.546 RESID 61 (R): H 9.287 9.287 8.250 1.037 RESID 62 (L): N 127.139 127.139 124.424 2.715 RESID 62 (L): HA 5.029 5.029 4.839 0.190 RESID 62 (L): C 175.440 175.440 175.117 0.323 RESID 62 (L): CA 54.400 54.400 53.682 0.718 RESID 62 (L): CB 43.103 43.103 45.148 -2.045 RESID 62 (L): H 9.307 9.307 8.537 0.770 RESID 63 (I): N 123.292 123.292 126.026 -2.734 RESID 63 (I): HA 4.588 4.588 4.535 0.053 RESID 63 (I): C 176.319 176.319 176.198 0.121 RESID 63 (I): CA 59.387 59.387 59.059 0.327 RESID 63 (I): CB 38.121 38.121 38.113 0.008 RESID 63 (I): H 8.891 8.891 8.613 0.278 RESID 64 (G): N 115.565 115.565 114.935 0.630 RESID 64 (G): C 172.551 172.551 172.709 -0.158 RESID 64 (G): CA 45.429 45.429 43.664 1.765 RESID 64 (G): H 9.356 9.356 8.160 1.196 RESID 65 (K): N 119.442 119.442 118.915 0.527 RESID 65 (K): HA 4.295 4.295 4.534 -0.239 RESID 65 (K): C 176.205 176.205 176.830 -0.625 RESID 65 (K): CA 56.588 56.588 54.857 1.731 RESID 65 (K): CB 34.353 34.353 33.272 1.081 RESID 65 (K): H 8.361 8.361 8.295 0.066 RESID 66 (V): N 122.131 122.131 124.877 -2.746 RESID 66 (V): HA 4.086 4.086 4.050 0.036 RESID 66 (V): C 175.265 175.265 175.570 -0.305 RESID 66 (V): CA 62.063 62.063 62.171 -0.108 RESID 66 (V): CB 33.264 33.264 32.433 0.831 RESID 66 (V): H 8.637 8.637 8.739 -0.102 RESID 67 (D): N 125.510 125.510 117.448 8.062 RESID 67 (D): HA 4.727 4.727 4.199 0.528 RESID 67 (D): C 176.708 176.708 175.340 1.368 RESID 67 (D): CA 53.140 53.140 55.413 -2.273 RESID 67 (D): CB 40.930 40.930 39.680 1.250 RESID 67 (D): H 8.460 8.460 8.404 0.056 RESID 68 (E): N 124.449 124.449 112.003 12.446 RESID 68 (E): HA 4.088 4.088 3.862 0.226 RESID 68 (E): C 177.451 177.451 175.629 1.822 RESID 68 (E): CA 57.855 57.855 57.821 0.034 RESID 68 (E): CB 29.677 29.677 28.646 1.031 RESID 68 (E): H 8.752 8.752 8.761 -0.009 RESID 69 (S): N 115.515 115.515 111.841 3.674 RESID 69 (S): HA 4.329 4.329 4.543 -0.214 RESID 69 (S): C 175.277 175.277 173.656 1.621 RESID 69 (S): CA 60.139 60.139 58.914 1.225 RESID 69 (S): CB 63.223 63.223 63.492 -0.269 RESID 69 (S): H 8.497 8.497 8.305 0.192 RESID 70 (K): N 121.733 121.733 120.681 1.052 RESID 70 (K): HA 4.410 4.410 4.502 -0.092 RESID 70 (K): C 177.124 177.124 175.193 1.931 RESID 70 (K): CA 55.324 55.324 55.370 -0.046 RESID 70 (K): H 7.689 7.689 7.944 -0.255 RESID 71 (K): N 121.012 121.012 117.933 3.079 RESID 71 (K): HA 4.407 4.407 4.351 0.056 RESID 71 (K): C 176.175 176.175 176.663 -0.488 RESID 71 (K): CA 56.612 56.612 56.218 0.394 RESID 71 (K): H 7.750 7.750 7.568 0.182 RESID 72 (R): N 122.064 122.064 117.111 4.953 RESID 72 (R): HA 4.601 4.601 4.597 0.004 RESID 72 (R): C 175.228 175.228 175.053 0.175 RESID 72 (R): CA 54.929 54.929 54.411 0.518 RESID 72 (R): CB 32.325 32.325 32.358 -0.033 RESID 72 (R): H 8.420 8.420 8.951 -0.531 RESID 73 (K): N 121.217 121.217 121.320 -0.103 RESID 73 (K): HA 4.933 4.933 4.374 0.559 RESID 73 (K): C 177.010 177.010 176.240 0.770 RESID 73 (K): CA 55.205 55.205 57.162 -1.957 RESID 73 (K): CB 34.680 34.680 32.733 1.947 RESID 73 (K): H 8.401 8.401 8.595 -0.194 RESID 74 (D): N 122.025 122.025 120.598 1.427 RESID 74 (D): HA 4.710 4.710 4.558 0.152 RESID 74 (D): C 177.475 177.475 176.415 1.060 RESID 74 (D): CA 52.756 52.756 53.038 -0.282 RESID 74 (D): CB 41.022 41.022 40.145 0.876 RESID 74 (D): H 8.582 8.582 8.297 0.285 RESID 75 (N): N 116.228 116.228 116.700 -0.472 RESID 75 (N): HA 4.536 4.536 4.446 0.090 RESID 75 (N): C 175.999 175.999 175.048 0.951 RESID 75 (N): CA 54.853 54.853 54.335 0.518 RESID 75 (N): CB 38.132 38.132 37.721 0.410 RESID 75 (N): H 8.433 8.433 8.517 -0.084 RESID 76 (E): N 118.958 118.958 118.602 0.356 RESID 76 (E): HA 4.381 4.381 4.463 -0.082 RESID 76 (E): C 176.556 176.556 177.370 -0.814 RESID 76 (E): CA 56.163 56.163 56.727 -0.564 RESID 76 (E): H 8.162 8.162 8.002 0.160 RESID 77 (G): N 108.062 108.062 108.481 -0.419 RESID 77 (G): C 174.247 174.247 173.306 0.941 RESID 77 (G): CA 45.210 45.210 44.781 0.430 RESID 77 (G): H 8.106 8.106 8.034 0.072 RESID 78 (N): N 119.929 119.929 118.726 1.203 RESID 78 (N): HA 4.746 4.746 4.865 -0.119 RESID 78 (N): C 175.035 175.035 174.254 0.781 RESID 78 (N): CA 52.795 52.795 52.913 -0.118 RESID 78 (N): CB 38.945 38.945 41.334 -2.389 RESID 78 (N): H 8.569 8.569 7.933 0.636 RESID 79 (E): N 121.658 121.658 126.198 -4.540 RESID 79 (E): HA 4.481 4.481 4.312 0.169 RESID 79 (E): C 176.302 176.302 175.723 0.579 RESID 79 (E): CA 56.662 56.662 57.156 -0.494 RESID 79 (E): CB 30.643 30.643 29.008 1.635 RESID 79 (E): H 8.691 8.691 8.617 0.074 RESID 80 (V): N 123.997 123.997 121.422 2.575 RESID 80 (V): HA 4.255 4.255 4.534 -0.279 RESID 80 (V): C 175.544 175.544 174.913 0.631 RESID 80 (V): CA 61.293 61.293 59.554 1.739 RESID 80 (V): CB 33.543 33.543 35.396 -1.853 RESID 80 (V): H 8.581 8.581 8.789 -0.208 RESID 81 (V): N 126.545 126.545 120.766 5.779 RESID 81 (V): HA 4.426 4.426 4.323 0.103 RESID 81 (V): CA 59.551 59.551 59.772 -0.221 RESID 81 (V): CB 32.894 32.894 30.182 2.712 RESID 81 (V): H 8.407 8.407 8.501 -0.094 RESID 82 (P): HA 4.432 4.432 4.340 0.092 RESID 82 (P): C 176.036 176.036 176.422 -0.386 RESID 82 (P): CA 62.565 62.565 62.850 -0.285 RESID 83 (K): N 121.727 121.727 122.535 -0.808 RESID 83 (K): HA 4.551 4.551 4.184 0.367 RESID 83 (K): CA 53.779 53.779 56.377 -2.598 RESID 83 (K): H 8.316 8.316 8.364 -0.048 RESID 84 (P): HA 4.293 4.293 4.382 -0.089 RESID 84 (P): C 176.883 176.883 175.861 1.022 RESID 84 (P): CA 62.476 62.476 62.472 0.004 RESID 84 (P): CB 32.441 32.441 32.410 0.031 RESID 85 (Q): N 121.423 121.423 117.832 3.591 RESID 85 (Q): HA 4.145 4.145 4.083 0.062 RESID 85 (Q): C 175.026 175.026 175.073 -0.047 RESID 85 (Q): CA 56.041 56.041 56.742 -0.702 RESID 85 (Q): CB 29.809 29.809 28.250 1.559 RESID 85 (Q): H 8.471 8.471 8.598 -0.127 RESID 86 (R): N 120.972 120.972 126.060 -5.088 RESID 86 (R): HA 5.187 5.187 4.713 0.474 RESID 86 (R): C 175.091 175.091 175.541 -0.450 RESID 86 (R): CA 54.392 54.392 54.642 -0.250 RESID 86 (R): CB 33.428 33.428 31.403 2.025 RESID 86 (R): H 8.265 8.265 8.398 -0.133 RESID 87 (H): N 120.390 120.390 124.868 -4.478 RESID 87 (H): HA 4.745 4.745 4.654 0.091 RESID 87 (H): C 173.730 173.730 173.424 0.306 RESID 87 (H): CA 54.207 54.207 54.120 0.087 RESID 87 (H): CB 33.597 33.597 30.268 3.329 RESID 87 (H): H 8.590 8.590 8.546 0.044 RESID 88 (M): N 126.611 126.611 125.186 1.425 RESID 88 (M): HA 5.320 5.320 4.295 1.025 RESID 88 (M): C 173.520 173.520 173.735 -0.215 RESID 88 (M): CA 54.782 54.782 55.009 -0.227 RESID 88 (M): CB 35.451 35.451 32.797 2.654 RESID 88 (M): H 8.716 8.716 8.522 0.194 RESID 89 (F): N 122.328 122.328 127.366 -5.038 RESID 89 (F): HA 5.210 5.210 5.561 -0.351 RESID 89 (F): C 174.448 174.448 175.565 -1.117 RESID 89 (F): CA 56.452 56.452 55.146 1.306 RESID 89 (F): CB 44.088 44.088 41.278 2.810 RESID 89 (F): H 8.989 8.989 9.207 -0.218 RESID 90 (S): N 116.094 116.094 119.281 -3.187 RESID 90 (S): HA 5.681 5.681 4.917 0.764 RESID 90 (S): C 173.094 173.094 173.588 -0.494 RESID 90 (S): CA 56.645 56.645 57.735 -1.090 RESID 90 (S): CB 64.824 64.824 63.910 0.914 RESID 90 (S): H 8.680 8.680 8.859 -0.179 RESID 91 (F): N 120.812 120.812 123.631 -2.819 RESID 91 (F): HA 4.894 4.894 4.646 0.248 RESID 91 (F): C 174.500 174.500 175.587 -1.087 RESID 91 (F): CA 57.402 57.402 57.899 -0.497 RESID 91 (F): CB 43.327 43.327 41.306 2.021 RESID 91 (F): H 9.050 9.050 8.741 0.309 RESID 92 (N): N 115.876 115.876 117.771 -1.895 RESID 92 (N): HA 5.102 5.102 4.827 0.275 RESID 92 (N): C 174.901 174.901 173.488 1.413 RESID 92 (N): CA 52.207 52.207 52.981 -0.774 RESID 92 (N): CB 39.864 39.864 39.627 0.237 RESID 92 (N): H 9.135 9.135 8.696 0.439 RESID 93 (N): N 118.335 118.335 115.931 2.404 RESID 93 (N): HA 4.901 4.901 4.922 -0.021 RESID 93 (N): C 174.579 174.579 174.597 -0.018 RESID 93 (N): CA 53.028 53.028 52.942 0.086 RESID 93 (N): CB 41.802 41.802 40.931 0.871 RESID 93 (N): H 7.271 7.271 7.771 -0.500 RESID 94 (R): N 129.027 129.027 121.017 8.010 RESID 94 (R): HA 3.865 3.865 4.318 -0.453 RESID 94 (R): C 176.782 176.782 177.276 -0.494 RESID 94 (R): CA 59.051 59.051 58.494 0.557 RESID 94 (R): H 9.334 9.334 8.802 0.532 RESID 95 (T): N 115.756 115.756 114.994 0.762 RESID 95 (T): HA 4.028 4.028 4.202 -0.174 RESID 95 (T): C 176.742 176.742 176.284 0.458 RESID 95 (T): CA 66.325 66.325 65.722 0.603 RESID 95 (T): CB 68.281 68.281 68.486 -0.204 RESID 95 (T): H 8.000 8.000 8.183 -0.183 RESID 96 (V): N 121.852 121.852 121.733 0.119 RESID 96 (V): HA 3.796 3.796 3.870 -0.074 RESID 96 (V): C 177.587 177.587 177.090 0.497 RESID 96 (V): CA 65.958 65.958 66.091 -0.133 RESID 96 (V): CB 32.027 32.027 31.508 0.519 RESID 96 (V): H 7.609 7.609 8.230 -0.621 RESID 97 (M): N 117.469 117.469 116.596 0.873 RESID 97 (M): HA 2.337 2.337 3.999 -1.662 RESID 97 (M): C 177.257 177.257 177.797 -0.540 RESID 97 (M): H 7.337 7.337 7.696 -0.359 RESID 98 (D): N 118.162 118.162 120.340 -2.178 RESID 98 (D): HA 4.316 4.316 4.404 -0.088 RESID 98 (D): C 178.771 178.771 178.668 0.103 RESID 98 (D): CA 57.554 57.554 57.825 -0.271 RESID 98 (D): CB 39.779 39.779 40.888 -1.109 RESID 98 (D): H 8.729 8.729 7.971 0.758 RESID 99 (N): N 120.303 120.303 118.298 2.005 RESID 99 (N): HA 4.469 4.469 4.591 -0.122 RESID 99 (N): C 178.220 178.220 177.499 0.721 RESID 99 (N): CA 56.094 56.094 55.716 0.378 RESID 99 (N): CB 38.372 38.372 38.553 -0.181 RESID 99 (N): H 8.104 8.104 7.585 0.519 RESID 100 (I): N 121.160 121.160 121.030 0.130 RESID 100 (I): HA 3.646 3.646 3.873 -0.227 RESID 100 (I): C 177.361 177.361 177.821 -0.460 RESID 100 (I): CA 62.746 62.746 64.006 -1.260 RESID 100 (I): CB 35.702 35.702 37.197 -1.495 RESID 100 (I): H 8.020 8.020 7.941 0.079 RESID 101 (K): N 120.747 120.747 120.278 0.469 RESID 101 (K): HA 3.684 3.684 3.934 -0.250 RESID 101 (K): C 177.127 177.127 179.158 -2.031 RESID 101 (K): CA 60.160 60.160 59.971 0.189 RESID 101 (K): CB 32.997 32.997 32.406 0.591 RESID 101 (K): H 8.907 8.907 8.254 0.653 RESID 102 (M): N 116.126 116.126 116.135 -0.009 RESID 102 (M): HA 4.245 4.245 4.453 -0.208 RESID 102 (M): C 178.941 178.941 178.254 0.687 RESID 102 (M): CA 58.367 58.367 59.166 -0.799 RESID 102 (M): CB 32.055 32.055 32.527 -0.472 RESID 102 (M): H 8.002 8.002 7.563 0.439 RESID 103 (T): N 117.988 117.988 118.280 -0.292 RESID 103 (T): HA 3.861 3.861 3.973 -0.112 RESID 103 (T): C 176.493 176.493 176.819 -0.326 RESID 103 (T): CA 66.168 66.168 67.633 -1.465 RESID 103 (T): CB 67.923 67.923 68.846 -0.923 RESID 103 (T): H 7.694 7.694 8.325 -0.631 RESID 104 (L): N 119.248 119.248 120.614 -1.366 RESID 104 (L): HA 3.880 3.880 3.967 -0.087 RESID 104 (L): C 178.072 178.072 178.619 -0.547 RESID 104 (L): CA 58.046 58.046 58.792 -0.746 RESID 104 (L): CB 42.894 42.894 41.470 1.424 RESID 104 (L): H 8.530 8.530 8.447 0.083 RESID 105 (Q): N 119.071 119.071 118.279 0.792 RESID 105 (Q): HA 3.968 3.968 3.855 0.113 RESID 105 (Q): C 178.675 178.675 178.401 0.274 RESID 105 (Q): CA 59.073 59.073 59.153 -0.080 RESID 105 (Q): CB 27.968 27.968 28.394 -0.426 RESID 105 (Q): H 8.623 8.623 7.719 0.904 RESID 106 (Q): N 117.946 117.946 117.991 -0.045 RESID 106 (Q): HA 4.039 4.039 4.063 -0.024 RESID 106 (Q): C 178.677 178.677 178.248 0.429 RESID 106 (Q): CA 58.715 58.715 58.313 0.402 RESID 106 (Q): CB 28.464 28.464 28.183 0.281 RESID 106 (Q): H 7.581 7.581 7.975 -0.394 RESID 107 (I): N 120.013 120.013 118.529 1.484 RESID 107 (I): HA 3.465 3.465 3.817 -0.352 RESID 107 (I): C 177.586 177.586 178.015 -0.429 RESID 107 (I): CA 65.482 65.482 63.907 1.575 RESID 107 (I): CB 39.139 39.139 38.542 0.597 RESID 107 (I): H 7.801 7.801 7.919 -0.118 RESID 108 (I): N 117.686 117.686 122.854 -5.168 RESID 108 (I): HA 3.784 3.784 3.803 -0.019 RESID 108 (I): C 179.171 179.171 178.286 0.885 RESID 108 (I): CA 65.603 65.603 65.640 -0.037 RESID 108 (I): CB 38.241 38.241 37.517 0.724 RESID 108 (I): H 8.734 8.734 8.308 0.426 RESID 109 (S): N 114.198 114.198 114.965 -0.767 RESID 109 (S): HA 4.214 4.214 4.083 0.131 RESID 109 (S): C 176.381 176.381 176.172 0.209 RESID 109 (S): CA 61.564 61.564 61.506 0.058 RESID 109 (S): CB 62.831 62.831 62.714 0.117 RESID 109 (S): H 7.881 7.881 8.679 -0.798 RESID 110 (R): N 121.010 121.010 120.273 0.737 RESID 110 (R): HA 4.137 4.137 3.886 0.251 RESID 110 (R): C 178.636 178.636 178.334 0.302 RESID 110 (R): CA 58.376 58.376 58.744 -0.368 RESID 110 (R): CB 29.850 29.850 29.814 0.036 RESID 110 (R): H 7.550 7.550 7.277 0.273 RESID 111 (Y): N 117.243 117.243 115.271 1.972 RESID 111 (Y): HA 4.795 4.795 4.624 0.171 RESID 111 (Y): C 176.218 176.218 177.069 -0.851 RESID 111 (Y): CA 57.574 57.574 58.167 -0.593 RESID 111 (Y): CB 37.492 37.492 38.065 -0.573 RESID 111 (Y): H 7.496 7.496 7.379 0.117 RESID 112 (K): N 121.040 121.040 121.825 -0.785 RESID 112 (K): HA 4.334 4.334 4.020 0.314 RESID 112 (K): C 177.437 177.437 178.201 -0.764 RESID 112 (K): CA 57.630 57.630 59.565 -1.935 RESID 112 (K): CB 32.590 32.590 32.168 0.422 RESID 112 (K): H 7.755 7.755 7.578 0.177 RESID 113 (D): N 120.593 120.593 118.720 1.873 RESID 113 (D): HA 4.637 4.637 4.444 0.193 RESID 113 (D): C 176.587 176.587 177.286 -0.699 RESID 113 (D): CB 41.093 41.093 40.938 0.155 RESID 113 (D): H 8.246 8.246 8.171 0.075 RESID 114 (A): N 123.721 123.721 120.662 3.059 RESID 114 (A): HA 4.349 4.349 4.337 0.012 RESID 114 (A): C 178.004 178.004 177.975 0.029 RESID 114 (A): CA 52.886 52.886 52.876 0.010 RESID 114 (A): CB 19.265 19.265 19.796 -0.531 RESID 114 (A): H 8.038 8.038 7.412 0.626 N HA C CA CB H RESID 3 (H): ----- -0.033 0.350 3.058 4.094 ----- RESID 4 (S): -0.577 0.549 0.760 -1.553 0.555 0.034 RESID 5 (G): -0.045 ----- -1.019 1.171 ----- -0.391 RESID 6 (A): 2.015 0.319 0.359 0.348 0.529 0.233 RESID 7 (A): -5.596 0.262 0.896 1.885 2.384 0.489 RESID 8 (I): 8.119 -0.140 0.507 -0.267 -1.650 1.393 RESID 9 (F): 3.838 -0.462 -0.686 -0.226 -3.254 -0.839 RESID 10 (E): 1.908 -0.335 -0.842 -1.064 -1.559 0.056 RESID 11 (K): -5.838 -0.453 0.231 0.703 -1.188 -0.413 RESID 12 (V): 1.948 0.002 0.610 1.279 -0.076 -0.182 RESID 13 (S): -0.881 -0.269 1.164 1.445 -0.867 0.116 RESID 14 (G): 3.389 ----- 0.616 1.240 ----- -1.047 RESID 15 (I): 3.370 0.430 1.365 -0.214 1.562 0.666 RESID 16 (I): -0.986 0.648 -0.459 -0.212 2.388 0.201 RESID 17 (A): -3.075 0.270 2.156 1.183 -0.369 0.508 RESID 18 (I): -0.652 0.158 -1.163 0.394 0.815 0.366 RESID 19 (N): 0.723 0.404 -0.485 -1.116 0.946 0.298 RESID 20 (E): -2.553 0.328 0.392 -1.473 1.091 0.862 RESID 21 (D): 4.172 -0.074 -0.519 0.428 -0.654 0.397 RESID 22 (V): -3.231 0.057 -2.928 -1.823 0.693 -0.506 RESID 23 (S): -0.575 0.016 ----- -6.437 2.980 -0.711 RESID 24 (P): ----- 0.072 -0.771 -0.286 2.859 ----- RESID 25 (A): 2.229 0.351 -0.381 -0.299 2.002 -0.017 RESID 26 (E): -7.151 -0.114 -0.464 -0.373 1.570 -0.137 RESID 27 (L): 1.003 0.022 -0.434 -0.189 0.935 -0.509 RESID 28 (T): -3.225 0.117 -1.008 -1.125 2.178 0.128 RESID 29 (W): -2.707 0.333 -0.506 -0.355 1.271 -0.161 RESID 30 (R): -4.584 0.524 -0.511 -0.512 1.095 -1.512 RESID 31 (S): -3.559 0.426 1.164 -0.777 0.559 -0.153 RESID 32 (T): 2.439 -0.284 0.200 1.719 -0.527 0.266 RESID 33 (D): -3.247 -0.004 -0.015 -0.339 ----- 0.327 RESID 34 (G): 1.615 ----- -0.753 0.674 ----- -0.043 RESID 35 (D): -2.532 -0.142 -0.260 -0.542 -0.795 0.203 RESID 36 (K): 1.620 0.215 0.577 -0.328 -0.221 0.140 RESID 37 (V): 0.801 0.203 -0.055 -0.100 0.067 0.074 RESID 38 (H): 1.651 0.178 -0.069 -0.072 0.063 0.481 RESID 39 (T): 4.545 0.054 0.132 -0.073 -0.371 0.617 RESID 40 (V): -0.261 -0.380 0.895 -0.517 -1.267 0.140 RESID 41 (V): 1.326 -0.315 2.842 1.909 -0.170 0.085 RESID 42 (L): 1.467 -0.227 -2.459 1.546 0.288 1.025 RESID 43 (S): -2.368 1.169 0.211 -0.726 -1.392 -1.494 RESID 44 (T): -1.514 0.256 -2.251 -0.800 0.064 0.038 RESID 45 (I): -3.891 0.282 -2.982 -3.336 1.288 -0.824 RESID 46 (D): -3.606 0.223 -0.469 -1.306 2.668 0.722 RESID 47 (K): -3.459 0.154 -1.398 -0.460 0.494 0.026 RESID 48 (L): 1.852 0.194 -1.248 -0.704 0.772 0.536 RESID 49 (Q): 0.075 0.872 0.613 -1.519 0.669 0.686 RESID 50 (A): -2.554 0.998 0.880 -0.566 2.886 1.028 RESID 51 (T): -3.190 0.261 ----- -1.882 -0.491 0.267 RESID 52 (P): ----- -0.025 1.206 0.417 0.591 ----- RESID 53 (A): 3.749 -0.143 -0.800 0.798 -0.475 0.709 RESID 54 (S): -4.357 -0.232 0.412 -0.974 -0.393 -0.429 RESID 55 (S): 0.619 -0.017 0.538 -0.480 -0.410 0.037 RESID 56 (E): -2.266 0.016 1.320 -0.446 -0.104 0.050 RESID 57 (K): -0.286 -0.263 0.150 1.495 1.791 0.783 RESID 58 (M): -2.094 -0.152 -1.708 -0.619 2.236 -0.026 RESID 59 (M): -2.028 0.822 0.364 -0.340 2.070 -0.931 RESID 60 (L): -4.352 0.799 0.341 -0.954 2.441 -0.226 RESID 61 (R): -0.839 0.270 -0.821 -0.112 1.546 1.037 RESID 62 (L): 2.715 0.190 0.323 0.718 -2.045 0.770 RESID 63 (I): -2.734 0.053 0.121 0.327 0.008 0.278 RESID 64 (G): 0.630 ----- -0.158 1.765 ----- 1.196 RESID 65 (K): 0.527 -0.239 -0.625 1.731 1.081 0.066 RESID 66 (V): -2.746 0.036 -0.305 -0.108 0.831 -0.102 RESID 67 (D): 8.062 0.528 1.368 -2.273 1.250 0.056 RESID 68 (E): 12.446 0.226 1.822 0.034 1.031 -0.009 RESID 69 (S): 3.674 -0.214 1.621 1.225 -0.269 0.192 RESID 70 (K): 1.052 -0.092 1.931 -0.046 ----- -0.255 RESID 71 (K): 3.079 0.056 -0.488 0.394 ----- 0.182 RESID 72 (R): 4.953 0.004 0.175 0.518 -0.033 -0.531 RESID 73 (K): -0.103 0.559 0.770 -1.957 1.947 -0.194 RESID 74 (D): 1.427 0.152 1.060 -0.282 0.876 0.285 RESID 75 (N): -0.472 0.090 0.951 0.518 0.410 -0.084 RESID 76 (E): 0.356 -0.082 -0.814 -0.564 ----- 0.160 RESID 77 (G): -0.419 ----- 0.941 0.430 ----- 0.072 RESID 78 (N): 1.203 -0.119 0.781 -0.118 -2.389 0.636 RESID 79 (E): -4.540 0.169 0.579 -0.494 1.635 0.074 RESID 80 (V): 2.575 -0.279 0.631 1.739 -1.853 -0.208 RESID 81 (V): 5.779 0.103 ----- -0.221 2.712 -0.094 RESID 82 (P): ----- 0.092 -0.386 -0.285 ----- ----- RESID 83 (K): -0.808 0.367 ----- -2.598 ----- -0.048 RESID 84 (P): ----- -0.089 1.022 0.004 0.031 ----- RESID 85 (Q): 3.591 0.062 -0.047 -0.702 1.559 -0.127 RESID 86 (R): -5.088 0.474 -0.450 -0.250 2.025 -0.133 RESID 87 (H): -4.478 0.091 0.306 0.087 3.329 0.044 RESID 88 (M): 1.425 1.025 -0.215 -0.227 2.654 0.194 RESID 89 (F): -5.038 -0.351 -1.117 1.306 2.810 -0.218 RESID 90 (S): -3.187 0.764 -0.494 -1.090 0.914 -0.179 RESID 91 (F): -2.819 0.248 -1.087 -0.497 2.021 0.309 RESID 92 (N): -1.895 0.275 1.413 -0.774 0.237 0.439 RESID 93 (N): 2.404 -0.021 -0.018 0.086 0.871 -0.500 RESID 94 (R): 8.010 -0.453 -0.494 0.557 ----- 0.532 RESID 95 (T): 0.762 -0.174 0.458 0.603 -0.204 -0.183 RESID 96 (V): 0.119 -0.074 0.497 -0.133 0.519 -0.621 RESID 97 (M): 0.873 -1.662 -0.540 ----- ----- -0.359 RESID 98 (D): -2.178 -0.088 0.103 -0.271 -1.109 0.758 RESID 99 (N): 2.005 -0.122 0.721 0.378 -0.181 0.519 RESID 100 (I): 0.130 -0.227 -0.460 -1.260 -1.495 0.079 RESID 101 (K): 0.469 -0.250 -2.031 0.189 0.591 0.653 RESID 102 (M): -0.009 -0.208 0.687 -0.799 -0.472 0.439 RESID 103 (T): -0.292 -0.112 -0.326 -1.465 -0.923 -0.631 RESID 104 (L): -1.366 -0.087 -0.547 -0.746 1.424 0.083 RESID 105 (Q): 0.792 0.113 0.274 -0.080 -0.426 0.904 RESID 106 (Q): -0.045 -0.024 0.429 0.402 0.281 -0.394 RESID 107 (I): 1.484 -0.352 -0.429 1.575 0.597 -0.118 RESID 108 (I): -5.168 -0.019 0.885 -0.037 0.724 0.426 RESID 109 (S): -0.767 0.131 0.209 0.058 0.117 -0.798 RESID 110 (R): 0.737 0.251 0.302 -0.368 0.036 0.273 RESID 111 (Y): 1.972 0.171 -0.851 -0.593 -0.573 0.117 RESID 112 (K): -0.785 0.314 -0.764 -1.935 0.422 0.177 RESID 113 (D): 1.873 0.193 -0.699 ----- 0.155 0.075 RESID 114 (A): 3.059 0.012 0.029 0.010 -0.531 0.626 DATA CS_STAT_INFO N RMS: 3.235 ppm Count: 108 Average Difference: 0.030 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 118 Average Difference: -0.089 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 108 Average Difference: -0.008 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 111 Average Difference: 0.189 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 100 Average Difference: -0.549 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 108 Average Difference: -0.083 +/- 0.516 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 115.582 -2.165 RESID 2 (S): HA 4.355 4.355 4.911 -0.556 RESID 2 (S): CA 58.647 58.647 59.023 -0.376 RESID 2 (S): CB 63.504 63.504 64.374 -0.870 RESID 2 (S): H 8.096 8.096 8.535 -0.439 RESID 3 (H): HA 4.677 4.677 4.821 -0.144 RESID 3 (H): C 173.601 173.601 173.459 0.142 RESID 3 (H): CA 56.229 56.229 55.312 0.917 RESID 3 (H): CB 31.323 31.323 29.459 1.864 RESID 4 (S): N 113.555 113.555 112.050 1.505 RESID 4 (S): HA 5.483 5.483 4.944 0.539 RESID 4 (S): C 173.624 173.624 172.404 1.220 RESID 4 (S): CA 56.904 56.904 58.073 -1.169 RESID 4 (S): CB 65.900 65.900 65.310 0.590 RESID 4 (S): H 7.865 7.865 7.765 0.100 RESID 5 (G): N 107.050 107.050 106.760 0.290 RESID 5 (G): C 170.915 170.915 171.844 -0.929 RESID 5 (G): CA 45.417 45.417 44.615 0.802 RESID 5 (G): H 8.370 8.370 8.817 -0.447 RESID 6 (A): N 125.347 125.347 123.181 2.166 RESID 6 (A): HA 4.953 4.953 4.666 0.287 RESID 6 (A): C 176.816 176.816 176.295 0.521 RESID 6 (A): CA 52.605 52.605 52.292 0.313 RESID 6 (A): CB 19.373 19.373 19.064 0.309 RESID 6 (A): H 8.671 8.671 8.445 0.226 RESID 7 (A): N 120.077 120.077 125.794 -5.717 RESID 7 (A): HA 4.662 4.662 4.446 0.216 RESID 7 (A): C 176.697 176.697 175.959 0.738 RESID 7 (A): CA 51.668 51.668 49.597 2.071 RESID 7 (A): CB 24.048 24.048 21.630 2.418 RESID 7 (A): H 8.391 8.391 7.947 0.444 RESID 8 (I): N 125.517 125.517 118.495 7.022 RESID 8 (I): HA 4.987 4.987 5.176 -0.189 RESID 8 (I): C 175.327 175.327 174.318 1.009 RESID 8 (I): CA 59.844 59.844 60.346 -0.502 RESID 8 (I): CB 39.589 39.589 40.670 -1.081 RESID 8 (I): H 9.383 9.383 8.026 1.357 RESID 9 (F): N 128.853 128.853 125.071 3.782 RESID 9 (F): HA 4.317 4.317 4.771 -0.454 RESID 9 (F): C 173.920 173.920 174.755 -0.835 RESID 9 (F): CA 56.118 56.118 55.722 0.396 RESID 9 (F): CB 39.825 39.825 41.991 -2.166 RESID 9 (F): H 8.467 8.467 9.167 -0.700 RESID 10 (E): N 126.396 126.396 127.177 -0.781 RESID 10 (E): HA 3.202 3.202 3.554 -0.352 RESID 10 (E): C 175.226 175.226 175.280 -0.054 RESID 10 (E): CA 56.680 56.680 57.049 -0.369 RESID 10 (E): CB 26.695 26.695 28.163 -1.468 RESID 10 (E): H 8.769 8.769 9.115 -0.346 RESID 11 (K): N 105.585 105.585 112.453 -6.868 RESID 11 (K): HA 3.402 3.402 3.962 -0.560 RESID 11 (K): C 175.596 175.596 175.171 0.425 RESID 11 (K): CA 58.448 58.448 57.494 0.954 RESID 11 (K): CB 30.134 30.134 31.412 -1.278 RESID 11 (K): H 7.931 7.931 8.376 -0.445 RESID 12 (V): N 123.819 123.819 121.571 2.248 RESID 12 (V): HA 4.417 4.417 4.360 0.057 RESID 12 (V): C 175.188 175.188 174.489 0.699 RESID 12 (V): CA 61.685 61.685 60.379 1.306 RESID 12 (V): CB 34.179 34.179 34.437 -0.258 RESID 12 (V): H 7.954 7.954 7.374 0.580 RESID 13 (S): N 121.981 121.981 122.256 -0.275 RESID 13 (S): HA 4.624 4.624 4.748 -0.124 RESID 13 (S): C 175.408 175.408 174.131 1.277 RESID 13 (S): CA 59.766 59.766 58.083 1.683 RESID 13 (S): CB 63.591 63.591 64.394 -0.804 RESID 13 (S): H 8.895 8.895 8.714 0.181 RESID 14 (G): N 113.215 113.215 110.720 2.495 RESID 14 (G): C 172.790 172.790 172.251 0.539 RESID 14 (G): CA 46.537 46.537 44.654 1.883 RESID 14 (G): H 8.287 8.287 9.466 -1.179 RESID 15 (I): N 123.244 123.244 119.759 3.485 RESID 15 (I): HA 4.820 4.820 4.402 0.418 RESID 15 (I): C 175.417 175.417 174.141 1.276 RESID 15 (I): CA 59.303 59.303 59.373 -0.070 RESID 15 (I): CB 41.796 41.796 40.016 1.780 RESID 15 (I): H 8.330 8.330 7.804 0.526 RESID 16 (I): N 127.640 127.640 128.807 -1.167 RESID 16 (I): HA 4.967 4.967 4.304 0.663 RESID 16 (I): C 173.248 173.248 173.757 -0.509 RESID 16 (I): CA 59.812 59.812 59.997 -0.185 RESID 16 (I): CB 41.723 41.723 39.319 2.404 RESID 16 (I): H 9.438 9.438 9.244 0.194 RESID 17 (A): N 127.760 127.760 130.849 -3.089 RESID 17 (A): HA 5.105 5.105 4.967 0.138 RESID 17 (A): C 177.510 177.510 175.605 1.905 RESID 17 (A): CA 51.445 51.445 50.350 1.095 RESID 17 (A): CB 22.161 22.161 22.641 -0.480 RESID 17 (A): H 8.968 8.968 8.485 0.483 RESID 18 (I): N 122.269 122.269 122.795 -0.526 RESID 18 (I): HA 4.591 4.591 4.466 0.125 RESID 18 (I): C 174.334 174.334 175.952 -1.618 RESID 18 (I): CA 60.656 60.656 60.900 -0.244 RESID 18 (I): CB 39.064 39.064 38.367 0.697 RESID 18 (I): H 8.665 8.665 8.386 0.279 RESID 19 (N): N 127.568 127.568 126.941 0.627 RESID 19 (N): HA 5.080 5.080 4.852 0.228 RESID 19 (N): C 174.784 174.784 175.001 -0.217 RESID 19 (N): CA 51.638 51.638 52.253 -0.615 RESID 19 (N): CB 39.591 39.591 38.603 0.988 RESID 19 (N): H 9.378 9.378 9.164 0.214 RESID 20 (E): N 121.587 121.587 123.358 -1.771 RESID 20 (E): HA 4.703 4.703 4.436 0.267 RESID 20 (E): C 176.152 176.152 175.667 0.485 RESID 20 (E): CA 55.891 55.891 56.933 -1.042 RESID 20 (E): CB 30.867 30.867 29.803 1.064 RESID 20 (E): H 9.046 9.046 8.111 0.935 RESID 21 (D): N 121.077 121.077 117.780 3.297 RESID 21 (D): HA 4.619 4.619 4.813 -0.194 RESID 21 (D): C 175.688 175.688 176.526 -0.838 RESID 21 (D): CA 55.512 55.512 54.558 0.954 RESID 21 (D): CB 40.476 40.476 41.810 -1.334 RESID 21 (D): H 8.724 8.724 8.201 0.523 RESID 22 (V): N 113.035 113.035 117.269 -4.234 RESID 22 (V): HA 4.318 4.318 4.454 -0.136 RESID 22 (V): C 173.445 173.445 175.737 -2.292 RESID 22 (V): CA 59.049 59.049 59.788 -0.739 RESID 22 (V): CB 34.022 34.022 32.609 1.413 RESID 22 (V): H 6.844 6.844 7.322 -0.478 RESID 23 (S): N 114.945 114.945 114.962 -0.017 RESID 23 (S): HA 4.735 4.735 4.491 0.244 RESID 23 (S): CA 53.765 53.765 60.653 -6.888 RESID 23 (S): CB 64.743 64.743 62.510 2.233 RESID 23 (S): H 8.046 8.046 8.509 -0.463 RESID 24 (P): HA 4.768 4.768 4.579 0.189 RESID 24 (P): C 174.807 174.807 175.829 -1.022 RESID 24 (P): CA 62.760 62.760 61.912 0.848 RESID 24 (P): CB 34.741 34.741 31.902 2.839 RESID 25 (A): N 120.415 120.415 128.838 -8.423 RESID 25 (A): HA 4.515 4.515 4.421 0.094 RESID 25 (A): C 175.790 175.790 177.220 -1.430 RESID 25 (A): CA 52.533 52.533 52.641 -0.108 RESID 25 (A): CB 20.582 20.582 19.115 1.467 RESID 25 (A): H 7.979 7.979 8.566 -0.587 RESID 26 (E): N 115.395 115.395 124.137 -8.742 RESID 26 (E): HA 5.039 5.039 5.217 -0.178 RESID 26 (E): C 174.619 174.619 174.781 -0.162 RESID 26 (E): CA 54.029 54.029 53.539 0.490 RESID 26 (E): CB 34.616 34.616 33.256 1.360 RESID 26 (E): H 7.851 7.851 8.126 -0.275 RESID 27 (L): N 124.661 124.661 122.885 1.776 RESID 27 (L): HA 5.026 5.026 4.957 0.069 RESID 27 (L): C 174.740 174.740 175.431 -0.691 RESID 27 (L): CA 53.781 53.781 54.055 -0.274 RESID 27 (L): CB 45.609 45.609 44.366 1.243 RESID 27 (L): H 8.898 8.898 9.335 -0.437 RESID 28 (T): N 121.731 121.731 124.743 -3.012 RESID 28 (T): HA 5.207 5.207 4.676 0.531 RESID 28 (T): C 172.661 172.661 173.362 -0.701 RESID 28 (T): CA 61.178 61.178 62.443 -1.265 RESID 28 (T): CB 71.422 71.422 69.232 2.190 RESID 28 (T): H 9.283 9.283 9.196 0.087 RESID 29 (W): N 128.950 128.950 131.853 -2.903 RESID 29 (W): HA 5.431 5.431 5.043 0.388 RESID 29 (W): C 173.939 173.939 174.580 -0.641 RESID 29 (W): CA 55.782 55.782 55.946 -0.164 RESID 29 (W): CB 32.177 32.177 30.305 1.872 RESID 29 (W): H 9.399 9.399 9.464 -0.065 RESID 30 (R): N 126.402 126.402 129.608 -3.206 RESID 30 (R): HA 4.829 4.829 4.436 0.393 RESID 30 (R): C 174.751 174.751 175.993 -1.242 RESID 30 (R): CA 53.389 53.389 54.012 -0.623 RESID 30 (R): CB 33.818 33.818 31.805 2.013 RESID 30 (R): H 7.613 7.613 9.148 -1.535 RESID 31 (S): N 118.353 118.353 121.304 -2.951 RESID 31 (S): HA 4.138 4.138 3.758 0.380 RESID 31 (S): C 176.426 176.426 175.534 0.892 RESID 31 (S): CA 58.013 58.013 60.081 -2.067 RESID 31 (S): CB 64.081 64.081 63.302 0.779 RESID 31 (S): H 8.086 8.086 8.166 -0.080 RESID 32 (T): N 119.213 119.213 114.767 4.446 RESID 32 (T): HA 3.856 3.856 4.111 -0.255 RESID 32 (T): C 175.664 175.664 175.505 0.159 RESID 32 (T): CA 66.142 66.142 64.808 1.334 RESID 32 (T): CB 68.446 68.446 68.977 -0.531 RESID 32 (T): H 8.556 8.556 8.384 0.172 RESID 33 (D): N 117.260 117.260 120.917 -3.657 RESID 33 (D): HA 4.627 4.627 4.595 0.032 RESID 33 (D): C 177.098 177.098 176.788 0.310 RESID 33 (D): CA 54.367 54.367 54.898 -0.530 RESID 33 (D): H 8.236 8.236 8.238 -0.002 RESID 34 (G): N 109.136 109.136 106.377 2.759 RESID 34 (G): C 173.778 173.778 174.141 -0.363 RESID 34 (G): CA 45.399 45.399 45.112 0.287 RESID 34 (G): H 7.935 7.935 8.269 -0.334 RESID 35 (D): N 117.913 117.913 118.647 -0.734 RESID 35 (D): HA 4.530 4.530 4.481 0.049 RESID 35 (D): C 175.403 175.403 175.503 -0.100 RESID 35 (D): CA 54.811 54.811 55.117 -0.306 RESID 35 (D): CB 41.042 41.042 41.199 -0.157 RESID 35 (D): H 8.271 8.271 8.456 -0.184 RESID 36 (K): N 120.335 120.335 118.801 1.534 RESID 36 (K): HA 4.907 4.907 4.716 0.191 RESID 36 (K): C 174.651 174.651 174.090 0.561 RESID 36 (K): CA 55.407 55.407 55.068 0.339 RESID 36 (K): CB 35.834 35.834 35.690 0.144 RESID 36 (K): H 7.769 7.769 7.548 0.221 RESID 37 (V): N 121.484 121.484 122.921 -1.437 RESID 37 (V): HA 5.315 5.315 5.160 0.155 RESID 37 (V): C 175.069 175.069 174.916 0.153 RESID 37 (V): CA 60.098 60.098 60.886 -0.788 RESID 37 (V): CB 36.058 36.058 34.813 1.244 RESID 37 (V): H 8.582 8.582 8.629 -0.047 RESID 38 (H): N 125.660 125.660 128.506 -2.846 RESID 38 (H): HA 5.084 5.084 4.991 0.093 RESID 38 (H): C 173.268 173.268 173.867 -0.599 RESID 38 (H): CA 56.068 56.068 55.315 0.753 RESID 38 (H): CB 34.088 34.088 33.244 0.844 RESID 38 (H): H 9.621 9.621 9.478 0.143 RESID 39 (T): N 124.752 124.752 121.734 3.018 RESID 39 (T): HA 5.139 5.139 5.267 -0.128 RESID 39 (T): C 173.208 173.208 173.371 -0.163 RESID 39 (T): CA 61.518 61.518 60.560 0.958 RESID 39 (T): CB 70.665 70.665 70.148 0.517 RESID 39 (T): H 8.527 8.527 8.273 0.254 RESID 40 (V): N 126.002 126.002 123.018 2.984 RESID 40 (V): HA 3.924 3.924 4.315 -0.391 RESID 40 (V): C 174.731 174.731 173.973 0.758 RESID 40 (V): CA 60.350 60.350 60.223 0.127 RESID 40 (V): CB 34.365 34.365 35.987 -1.623 RESID 40 (V): H 9.388 9.388 9.069 0.319 RESID 41 (V): N 129.872 129.872 127.942 1.930 RESID 41 (V): HA 3.984 3.984 4.266 -0.282 RESID 41 (V): C 179.410 179.410 176.783 2.627 RESID 41 (V): CA 63.616 63.616 62.063 1.553 RESID 41 (V): CB 30.988 30.988 31.378 -0.390 RESID 41 (V): H 9.054 9.054 8.872 0.182 RESID 42 (L): N 130.076 130.076 129.199 0.877 RESID 42 (L): HA 3.954 3.954 4.143 -0.189 RESID 42 (L): C 176.121 176.121 178.477 -2.356 RESID 42 (L): CA 58.622 58.622 57.037 1.585 RESID 42 (L): CB 40.823 40.823 40.412 0.411 RESID 42 (L): H 9.193 9.193 8.389 0.804 RESID 43 (S): N 109.703 109.703 112.107 -2.404 RESID 43 (S): HA 3.944 3.944 2.304 1.640 RESID 43 (S): C 175.455 175.455 175.094 0.361 RESID 43 (S): CA 59.442 59.442 60.071 -0.629 RESID 43 (S): CB 61.299 61.299 62.487 -1.188 RESID 43 (S): H 6.961 6.961 8.282 -1.321 RESID 44 (T): N 110.409 110.409 112.838 -2.429 RESID 44 (T): HA 4.519 4.519 4.230 0.289 RESID 44 (T): C 173.493 173.493 175.885 -2.392 RESID 44 (T): CA 62.076 62.076 63.120 -1.044 RESID 44 (T): CB 69.788 69.788 69.512 0.276 RESID 44 (T): H 7.657 7.657 7.613 0.044 RESID 45 (I): N 120.972 120.972 124.536 -3.564 RESID 45 (I): HA 4.325 4.325 3.982 0.343 RESID 45 (I): C 173.882 173.882 175.648 -1.766 RESID 45 (I): CA 58.040 58.040 61.475 -3.435 RESID 45 (I): CB 36.500 36.500 35.860 0.640 RESID 45 (I): H 7.089 7.089 7.726 -0.637 RESID 46 (D): N 126.759 126.759 127.019 -0.260 RESID 46 (D): HA 4.662 4.662 4.449 0.213 RESID 46 (D): C 175.424 175.424 175.549 -0.125 RESID 46 (D): CA 55.017 55.017 55.917 -0.900 RESID 46 (D): CB 44.583 44.583 42.077 2.506 RESID 46 (D): H 9.372 9.372 8.477 0.895 RESID 47 (K): N 111.663 111.663 113.197 -1.534 RESID 47 (K): HA 4.753 4.753 4.522 0.231 RESID 47 (K): C 172.574 172.574 173.497 -0.923 RESID 47 (K): CA 54.615 54.615 55.361 -0.746 RESID 47 (K): CB 36.196 36.196 34.294 1.902 RESID 47 (K): H 7.522 7.522 7.505 0.017 RESID 48 (L): N 123.295 123.295 121.489 1.806 RESID 48 (L): HA 5.143 5.143 4.980 0.163 RESID 48 (L): C 174.770 174.770 175.824 -1.054 RESID 48 (L): CA 52.936 52.936 53.830 -0.894 RESID 48 (L): CB 45.580 45.580 44.964 0.616 RESID 48 (L): H 8.938 8.938 8.458 0.480 RESID 49 (Q): N 120.979 120.979 121.673 -0.694 RESID 49 (Q): HA 5.512 5.512 4.676 0.836 RESID 49 (Q): C 174.626 174.626 174.037 0.589 RESID 49 (Q): CA 53.631 53.631 55.045 -1.414 RESID 49 (Q): CB 34.089 34.089 33.164 0.925 RESID 49 (Q): H 9.246 9.246 9.083 0.163 RESID 50 (A): N 122.440 122.440 125.669 -3.229 RESID 50 (A): HA 5.808 5.808 4.863 0.945 RESID 50 (A): C 177.277 177.277 176.207 1.070 RESID 50 (A): CA 50.621 50.621 50.650 -0.029 RESID 50 (A): CB 24.523 24.523 21.815 2.708 RESID 50 (A): H 9.365 9.365 8.326 1.039 RESID 51 (T): N 114.289 114.289 116.983 -2.694 RESID 51 (T): HA 4.615 4.615 4.148 0.467 RESID 51 (T): CA 59.197 59.197 61.723 -2.526 RESID 51 (T): CB 67.937 67.937 68.093 -0.156 RESID 51 (T): H 8.368 8.368 7.998 0.370 RESID 52 (P): HA 4.531 4.531 4.323 0.208 RESID 52 (P): C 178.380 178.380 177.863 0.517 RESID 52 (P): CA 62.375 62.375 62.976 -0.601 RESID 52 (P): CB 32.640 32.640 32.109 0.530 RESID 53 (A): N 126.235 126.235 124.018 2.217 RESID 53 (A): HA 4.030 4.030 4.082 -0.052 RESID 53 (A): C 177.700 177.700 178.240 -0.540 RESID 53 (A): CA 54.795 54.795 54.294 0.501 RESID 53 (A): CB 18.019 18.019 18.715 -0.696 RESID 53 (A): H 9.122 9.122 8.406 0.716 RESID 54 (S): N 107.216 107.216 111.746 -4.530 RESID 54 (S): HA 4.238 4.238 4.386 -0.148 RESID 54 (S): C 174.957 174.957 174.754 0.203 RESID 54 (S): CA 58.260 58.260 58.597 -0.338 RESID 54 (S): CB 63.120 63.120 63.284 -0.164 RESID 54 (S): H 7.620 7.620 8.012 -0.392 RESID 55 (S): N 117.523 117.523 118.159 -0.636 RESID 55 (S): HA 4.469 4.469 4.510 -0.041 RESID 55 (S): C 174.952 174.952 174.362 0.590 RESID 55 (S): CA 57.500 57.500 58.109 -0.610 RESID 55 (S): CB 63.801 63.801 64.314 -0.513 RESID 55 (S): H 7.676 7.676 7.894 -0.218 RESID 56 (E): N 124.557 124.557 124.385 0.172 RESID 56 (E): HA 4.179 4.179 4.340 -0.161 RESID 56 (E): C 177.924 177.924 177.045 0.879 RESID 56 (E): CA 57.661 57.661 57.040 0.621 RESID 56 (E): CB 29.829 29.829 30.009 -0.180 RESID 56 (E): H 8.844 8.844 8.699 0.145 RESID 57 (K): N 119.220 119.220 120.013 -0.793 RESID 57 (K): HA 4.296 4.296 4.388 -0.092 RESID 57 (K): C 175.667 175.667 175.670 -0.003 RESID 57 (K): CA 55.855 55.855 55.526 0.329 RESID 57 (K): CB 33.855 33.855 33.514 0.341 RESID 57 (K): H 8.259 8.259 7.425 0.834 RESID 58 (M): N 123.270 123.270 120.729 2.541 RESID 58 (M): HA 4.288 4.288 4.795 -0.507 RESID 58 (M): C 174.107 174.107 175.342 -1.235 RESID 58 (M): CA 55.067 55.067 54.725 0.342 RESID 58 (M): CB 35.381 35.381 32.841 2.540 RESID 58 (M): H 8.811 8.811 8.660 0.151 RESID 59 (M): N 120.490 120.490 120.680 -0.190 RESID 59 (M): HA 5.873 5.873 5.025 0.848 RESID 59 (M): C 174.459 174.459 173.731 0.728 RESID 59 (M): CA 54.903 54.903 55.504 -0.601 RESID 59 (M): CB 39.231 39.231 36.615 2.616 RESID 59 (M): H 8.395 8.395 8.256 0.139 RESID 60 (L): N 118.105 118.105 121.866 -3.761 RESID 60 (L): HA 5.664 5.664 5.082 0.582 RESID 60 (L): C 175.664 175.664 175.681 -0.017 RESID 60 (L): CA 53.128 53.128 54.227 -1.099 RESID 60 (L): CB 47.435 47.435 45.184 2.252 RESID 60 (L): H 9.103 9.103 9.359 -0.256 RESID 61 (R): N 120.757 120.757 120.975 -0.218 RESID 61 (R): HA 5.458 5.458 5.120 0.338 RESID 61 (R): C 173.515 173.515 174.234 -0.719 RESID 61 (R): CA 54.724 54.724 53.873 0.851 RESID 61 (R): CB 35.132 35.132 34.269 0.863 RESID 61 (R): H 9.287 9.287 8.932 0.355 RESID 62 (L): N 127.139 127.139 124.420 2.719 RESID 62 (L): HA 5.029 5.029 4.783 0.246 RESID 62 (L): C 175.440 175.440 174.736 0.704 RESID 62 (L): CA 54.400 54.400 53.628 0.772 RESID 62 (L): CB 43.103 43.103 45.070 -1.967 RESID 62 (L): H 9.307 9.307 8.131 1.176 RESID 63 (I): N 123.292 123.292 124.749 -1.457 RESID 63 (I): HA 4.588 4.588 4.289 0.299 RESID 63 (I): C 176.319 176.319 175.982 0.337 RESID 63 (I): CA 59.387 59.387 59.278 0.109 RESID 63 (I): CB 38.121 38.121 38.509 -0.388 RESID 63 (I): H 8.891 8.891 9.016 -0.125 RESID 64 (G): N 115.565 115.565 114.470 1.095 RESID 64 (G): C 172.551 172.551 172.967 -0.416 RESID 64 (G): CA 45.429 45.429 43.319 2.111 RESID 64 (G): H 9.356 9.356 7.643 1.713 RESID 65 (K): N 119.442 119.442 118.414 1.028 RESID 65 (K): HA 4.295 4.295 4.304 -0.009 RESID 65 (K): C 176.205 176.205 177.433 -1.228 RESID 65 (K): CA 56.588 56.588 55.722 0.866 RESID 65 (K): CB 34.353 34.353 32.935 1.418 RESID 65 (K): H 8.361 8.361 8.288 0.073 RESID 66 (V): N 122.131 122.131 123.574 -1.443 RESID 66 (V): HA 4.086 4.086 4.087 -0.001 RESID 66 (V): C 175.265 175.265 174.631 0.634 RESID 66 (V): CA 62.063 62.063 61.900 0.163 RESID 66 (V): CB 33.264 33.264 32.322 0.943 RESID 66 (V): H 8.637 8.637 8.582 0.055 RESID 67 (D): N 125.510 125.510 117.902 7.608 RESID 67 (D): HA 4.727 4.727 4.384 0.343 RESID 67 (D): C 176.708 176.708 175.445 1.263 RESID 67 (D): CA 53.140 53.140 55.398 -2.258 RESID 67 (D): CB 40.930 40.930 41.704 -0.774 RESID 67 (D): H 8.460 8.460 7.995 0.465 RESID 68 (E): N 124.449 124.449 122.721 1.728 RESID 68 (E): HA 4.088 4.088 4.417 -0.329 RESID 68 (E): C 177.451 177.451 175.976 1.475 RESID 68 (E): CA 57.855 57.855 56.829 1.026 RESID 68 (E): CB 29.677 29.677 29.896 -0.219 RESID 68 (E): H 8.752 8.752 8.771 -0.019 RESID 69 (S): N 115.515 115.515 114.111 1.404 RESID 69 (S): HA 4.329 4.329 4.501 -0.172 RESID 69 (S): C 175.277 175.277 174.769 0.508 RESID 69 (S): CA 60.139 60.139 59.498 0.641 RESID 69 (S): CB 63.223 63.223 63.657 -0.434 RESID 69 (S): H 8.497 8.497 8.206 0.291 RESID 70 (K): N 121.733 121.733 120.842 0.891 RESID 70 (K): HA 4.410 4.410 4.434 -0.024 RESID 70 (K): C 177.124 177.124 176.402 0.722 RESID 70 (K): CA 55.324 55.324 55.829 -0.505 RESID 70 (K): H 7.689 7.689 7.917 -0.228 RESID 71 (K): N 121.012 121.012 116.716 4.296 RESID 71 (K): HA 4.407 4.407 3.915 0.492 RESID 71 (K): C 176.175 176.175 175.655 0.520 RESID 71 (K): CA 56.612 56.612 57.500 -0.888 RESID 71 (K): H 7.750 7.750 8.349 -0.599 RESID 72 (R): N 122.064 122.064 117.187 4.877 RESID 72 (R): HA 4.601 4.601 4.597 0.004 RESID 72 (R): C 175.228 175.228 174.171 1.057 RESID 72 (R): CA 54.929 54.929 54.614 0.316 RESID 72 (R): CB 32.325 32.325 32.202 0.123 RESID 72 (R): H 8.420 8.420 8.411 0.009 RESID 73 (K): N 121.217 121.217 119.061 2.156 RESID 73 (K): HA 4.933 4.933 4.514 0.419 RESID 73 (K): C 177.010 177.010 176.275 0.735 RESID 73 (K): CA 55.205 55.205 56.023 -0.818 RESID 73 (K): CB 34.680 34.680 33.160 1.520 RESID 73 (K): H 8.401 8.401 8.471 -0.070 RESID 74 (D): N 122.025 122.025 120.154 1.871 RESID 74 (D): HA 4.710 4.710 4.754 -0.044 RESID 74 (D): C 177.475 177.475 175.591 1.884 RESID 74 (D): CA 52.756 52.756 53.545 -0.789 RESID 74 (D): CB 41.022 41.022 41.283 -0.261 RESID 74 (D): H 8.582 8.582 8.360 0.222 RESID 75 (N): N 116.228 116.228 115.937 0.291 RESID 75 (N): HA 4.536 4.536 4.453 0.083 RESID 75 (N): C 175.999 175.999 174.957 1.042 RESID 75 (N): CA 54.853 54.853 54.605 0.248 RESID 75 (N): CB 38.132 38.132 36.908 1.224 RESID 75 (N): H 8.433 8.433 8.716 -0.283 RESID 76 (E): N 118.958 118.958 117.773 1.185 RESID 76 (E): HA 4.381 4.381 4.505 -0.124 RESID 76 (E): C 176.556 176.556 176.894 -0.338 RESID 76 (E): CA 56.163 56.163 56.340 -0.177 RESID 76 (E): H 8.162 8.162 8.323 -0.161 RESID 77 (G): N 108.062 108.062 108.253 -0.191 RESID 77 (G): C 174.247 174.247 172.935 1.312 RESID 77 (G): CA 45.210 45.210 44.619 0.591 RESID 77 (G): H 8.106 8.106 7.935 0.171 RESID 78 (N): N 119.929 119.929 118.433 1.496 RESID 78 (N): HA 4.746 4.746 4.816 -0.070 RESID 78 (N): C 175.035 175.035 174.015 1.020 RESID 78 (N): CA 52.795 52.795 52.749 0.046 RESID 78 (N): CB 38.945 38.945 39.900 -0.955 RESID 78 (N): H 8.569 8.569 8.038 0.531 RESID 79 (E): N 121.658 121.658 125.776 -4.118 RESID 79 (E): HA 4.481 4.481 4.240 0.241 RESID 79 (E): C 176.302 176.302 175.525 0.777 RESID 79 (E): CA 56.662 56.662 57.165 -0.503 RESID 79 (E): CB 30.643 30.643 28.912 1.731 RESID 79 (E): H 8.691 8.691 8.541 0.150 RESID 80 (V): N 123.997 123.997 121.704 2.293 RESID 80 (V): HA 4.255 4.255 4.609 -0.354 RESID 80 (V): C 175.544 175.544 174.141 1.403 RESID 80 (V): CA 61.293 61.293 59.994 1.299 RESID 80 (V): CB 33.543 33.543 35.317 -1.774 RESID 80 (V): H 8.581 8.581 8.417 0.164 RESID 81 (V): N 126.545 126.545 119.436 7.109 RESID 81 (V): HA 4.426 4.426 4.424 0.002 RESID 81 (V): CA 59.551 59.551 59.517 0.034 RESID 81 (V): CB 32.894 32.894 31.361 1.533 RESID 81 (V): H 8.407 8.407 8.271 0.136 RESID 82 (P): HA 4.432 4.432 4.317 0.115 RESID 82 (P): C 176.036 176.036 176.258 -0.222 RESID 82 (P): CA 62.565 62.565 63.125 -0.560 RESID 83 (K): N 121.727 121.727 122.205 -0.478 RESID 83 (K): HA 4.551 4.551 4.301 0.250 RESID 83 (K): CA 53.779 53.779 55.304 -1.525 RESID 83 (K): H 8.316 8.316 8.345 -0.029 RESID 84 (P): HA 4.293 4.293 4.382 -0.089 RESID 84 (P): C 176.883 176.883 176.035 0.848 RESID 84 (P): CA 62.476 62.476 62.663 -0.187 RESID 84 (P): CB 32.441 32.441 32.550 -0.109 RESID 85 (Q): N 121.423 121.423 121.703 -0.280 RESID 85 (Q): HA 4.145 4.145 4.090 0.055 RESID 85 (Q): C 175.026 175.026 175.379 -0.353 RESID 85 (Q): CA 56.041 56.041 56.710 -0.669 RESID 85 (Q): CB 29.809 29.809 28.399 1.410 RESID 85 (Q): H 8.471 8.471 8.544 -0.073 RESID 86 (R): N 120.972 120.972 122.338 -1.366 RESID 86 (R): HA 5.187 5.187 5.091 0.096 RESID 86 (R): C 175.091 175.091 174.751 0.340 RESID 86 (R): CA 54.392 54.392 53.772 0.620 RESID 86 (R): CB 33.428 33.428 34.002 -0.574 RESID 86 (R): H 8.265 8.265 8.020 0.245 RESID 87 (H): N 120.390 120.390 118.540 1.850 RESID 87 (H): HA 4.745 4.745 4.705 0.039 RESID 87 (H): C 173.730 173.730 173.381 0.349 RESID 87 (H): CA 54.207 54.207 54.595 -0.388 RESID 87 (H): CB 33.597 33.597 31.841 1.756 RESID 87 (H): H 8.590 8.590 8.160 0.430 RESID 88 (M): N 126.611 126.611 123.803 2.808 RESID 88 (M): HA 5.320 5.320 4.373 0.947 RESID 88 (M): C 173.520 173.520 173.958 -0.438 RESID 88 (M): CA 54.782 54.782 55.319 -0.537 RESID 88 (M): CB 35.451 35.451 32.887 2.564 RESID 88 (M): H 8.716 8.716 8.772 -0.056 RESID 89 (F): N 122.328 122.328 126.292 -3.964 RESID 89 (F): HA 5.210 5.210 5.641 -0.431 RESID 89 (F): C 174.448 174.448 175.291 -0.843 RESID 89 (F): CA 56.452 56.452 55.258 1.194 RESID 89 (F): CB 44.088 44.088 41.146 2.942 RESID 89 (F): H 8.989 8.989 8.747 0.242 RESID 90 (S): N 116.094 116.094 117.350 -1.256 RESID 90 (S): HA 5.681 5.681 4.946 0.735 RESID 90 (S): C 173.094 173.094 173.533 -0.439 RESID 90 (S): CA 56.645 56.645 56.754 -0.109 RESID 90 (S): CB 64.824 64.824 64.443 0.381 RESID 90 (S): H 8.680 8.680 8.485 0.195 RESID 91 (F): N 120.812 120.812 124.986 -4.174 RESID 91 (F): HA 4.894 4.894 4.787 0.107 RESID 91 (F): C 174.500 174.500 175.672 -1.172 RESID 91 (F): CA 57.402 57.402 58.036 -0.634 RESID 91 (F): CB 43.327 43.327 41.348 1.979 RESID 91 (F): H 9.050 9.050 8.173 0.877 RESID 92 (N): N 115.876 115.876 117.715 -1.839 RESID 92 (N): HA 5.102 5.102 4.797 0.305 RESID 92 (N): C 174.901 174.901 174.540 0.361 RESID 92 (N): CA 52.207 52.207 53.649 -1.442 RESID 92 (N): CB 39.864 39.864 40.477 -0.613 RESID 92 (N): H 9.135 9.135 8.708 0.427 RESID 93 (N): N 118.335 118.335 117.103 1.232 RESID 93 (N): HA 4.901 4.901 4.855 0.046 RESID 93 (N): C 174.579 174.579 176.139 -1.560 RESID 93 (N): CA 53.028 53.028 52.414 0.614 RESID 93 (N): CB 41.802 41.802 40.604 1.198 RESID 93 (N): H 7.271 7.271 8.137 -0.866 RESID 94 (R): N 129.027 129.027 122.219 6.808 RESID 94 (R): HA 3.865 3.865 4.326 -0.461 RESID 94 (R): C 176.782 176.782 177.171 -0.389 RESID 94 (R): CA 59.051 59.051 59.195 -0.144 RESID 94 (R): H 9.334 9.334 8.672 0.662 RESID 95 (T): N 115.756 115.756 116.703 -0.947 RESID 95 (T): HA 4.028 4.028 4.085 -0.057 RESID 95 (T): C 176.742 176.742 176.790 -0.048 RESID 95 (T): CA 66.325 66.325 66.101 0.224 RESID 95 (T): CB 68.281 68.281 68.148 0.133 RESID 95 (T): H 8.000 8.000 8.205 -0.205 RESID 96 (V): N 121.852 121.852 121.355 0.497 RESID 96 (V): HA 3.796 3.796 3.837 -0.041 RESID 96 (V): C 177.587 177.587 177.051 0.536 RESID 96 (V): CA 65.958 65.958 66.323 -0.365 RESID 96 (V): CB 32.027 32.027 31.833 0.194 RESID 96 (V): H 7.609 7.609 8.122 -0.513 RESID 97 (M): N 117.469 117.469 119.071 -1.602 RESID 97 (M): HA 2.337 2.337 3.967 -1.630 RESID 97 (M): C 177.257 177.257 177.533 -0.276 RESID 97 (M): H 7.337 7.337 7.635 -0.298 RESID 98 (D): N 118.162 118.162 119.820 -1.658 RESID 98 (D): HA 4.316 4.316 4.361 -0.045 RESID 98 (D): C 178.771 178.771 178.873 -0.102 RESID 98 (D): CA 57.554 57.554 57.645 -0.091 RESID 98 (D): CB 39.779 39.779 40.413 -0.634 RESID 98 (D): H 8.729 8.729 8.059 0.670 RESID 99 (N): N 120.303 120.303 118.754 1.549 RESID 99 (N): HA 4.469 4.469 4.554 -0.085 RESID 99 (N): C 178.220 178.220 177.446 0.774 RESID 99 (N): CA 56.094 56.094 56.113 -0.019 RESID 99 (N): CB 38.372 38.372 38.790 -0.418 RESID 99 (N): H 8.104 8.104 7.725 0.379 RESID 100 (I): N 121.160 121.160 121.042 0.118 RESID 100 (I): HA 3.646 3.646 3.737 -0.091 RESID 100 (I): C 177.361 177.361 177.944 -0.583 RESID 100 (I): CA 62.746 62.746 64.257 -1.511 RESID 100 (I): CB 35.702 35.702 36.968 -1.266 RESID 100 (I): H 8.020 8.020 8.156 -0.136 RESID 101 (K): N 120.747 120.747 120.073 0.674 RESID 101 (K): HA 3.684 3.684 3.813 -0.129 RESID 101 (K): C 177.127 177.127 179.081 -1.954 RESID 101 (K): CA 60.160 60.160 60.123 0.037 RESID 101 (K): CB 32.997 32.997 32.422 0.575 RESID 101 (K): H 8.907 8.907 8.094 0.813 RESID 102 (M): N 116.126 116.126 115.169 0.957 RESID 102 (M): HA 4.245 4.245 4.455 -0.210 RESID 102 (M): C 178.941 178.941 178.415 0.526 RESID 102 (M): CA 58.367 58.367 58.050 0.317 RESID 102 (M): CB 32.055 32.055 32.307 -0.252 RESID 102 (M): H 8.002 8.002 7.643 0.359 RESID 103 (T): N 117.988 117.988 117.799 0.189 RESID 103 (T): HA 3.861 3.861 3.802 0.059 RESID 103 (T): C 176.493 176.493 176.630 -0.137 RESID 103 (T): CA 66.168 66.168 66.897 -0.729 RESID 103 (T): CB 67.923 67.923 68.723 -0.800 RESID 103 (T): H 7.694 7.694 8.360 -0.666 RESID 104 (L): N 119.248 119.248 120.519 -1.271 RESID 104 (L): HA 3.880 3.880 3.990 -0.110 RESID 104 (L): C 178.072 178.072 178.410 -0.338 RESID 104 (L): CA 58.046 58.046 58.678 -0.632 RESID 104 (L): CB 42.894 42.894 41.436 1.458 RESID 104 (L): H 8.530 8.530 8.630 -0.100 RESID 105 (Q): N 119.071 119.071 117.443 1.628 RESID 105 (Q): HA 3.968 3.968 3.870 0.098 RESID 105 (Q): C 178.675 178.675 178.326 0.349 RESID 105 (Q): CA 59.073 59.073 58.715 0.358 RESID 105 (Q): CB 27.968 27.968 27.727 0.241 RESID 105 (Q): H 8.623 8.623 7.777 0.847 RESID 106 (Q): N 117.946 117.946 118.908 -0.962 RESID 106 (Q): HA 4.039 4.039 4.095 -0.056 RESID 106 (Q): C 178.677 178.677 178.090 0.587 RESID 106 (Q): CA 58.715 58.715 58.157 0.558 RESID 106 (Q): CB 28.464 28.464 28.355 0.109 RESID 106 (Q): H 7.581 7.581 7.713 -0.132 RESID 107 (I): N 120.013 120.013 118.237 1.776 RESID 107 (I): HA 3.465 3.465 3.744 -0.279 RESID 107 (I): C 177.586 177.586 177.575 0.011 RESID 107 (I): CA 65.482 65.482 64.028 1.454 RESID 107 (I): CB 39.139 39.139 38.593 0.546 RESID 107 (I): H 7.801 7.801 7.921 -0.120 RESID 108 (I): N 117.686 117.686 121.639 -3.953 RESID 108 (I): HA 3.784 3.784 3.889 -0.105 RESID 108 (I): C 179.171 179.171 178.545 0.626 RESID 108 (I): CA 65.603 65.603 65.665 -0.062 RESID 108 (I): CB 38.241 38.241 37.894 0.347 RESID 108 (I): H 8.734 8.734 8.164 0.570 RESID 109 (S): N 114.198 114.198 114.490 -0.292 RESID 109 (S): HA 4.214 4.214 4.024 0.190 RESID 109 (S): C 176.381 176.381 176.179 0.202 RESID 109 (S): CA 61.564 61.564 61.240 0.324 RESID 109 (S): CB 62.831 62.831 63.081 -0.250 RESID 109 (S): H 7.881 7.881 8.407 -0.526 RESID 110 (R): N 121.010 121.010 120.734 0.276 RESID 110 (R): HA 4.137 4.137 3.904 0.233 RESID 110 (R): C 178.636 178.636 178.443 0.193 RESID 110 (R): CA 58.376 58.376 59.046 -0.670 RESID 110 (R): CB 29.850 29.850 29.133 0.717 RESID 110 (R): H 7.550 7.550 7.609 -0.059 RESID 111 (Y): N 117.243 117.243 117.814 -0.571 RESID 111 (Y): HA 4.795 4.795 4.328 0.467 RESID 111 (Y): C 176.218 176.218 178.292 -2.074 RESID 111 (Y): CA 57.574 57.574 59.894 -2.320 RESID 111 (Y): CB 37.492 37.492 37.526 -0.034 RESID 111 (Y): H 7.496 7.496 7.280 0.216 RESID 112 (K): N 121.040 121.040 121.327 -0.287 RESID 112 (K): HA 4.334 4.334 4.013 0.321 RESID 112 (K): C 177.437 177.437 178.291 -0.854 RESID 112 (K): CA 57.630 57.630 59.585 -1.955 RESID 112 (K): CB 32.590 32.590 32.202 0.388 RESID 112 (K): H 7.755 7.755 7.388 0.367 RESID 113 (D): N 120.593 120.593 118.523 2.070 RESID 113 (D): HA 4.637 4.637 4.481 0.156 RESID 113 (D): C 176.587 176.587 178.099 -1.512 RESID 113 (D): CB 41.093 41.093 40.737 0.356 RESID 113 (D): H 8.246 8.246 7.942 0.304 RESID 114 (A): N 123.721 123.721 121.227 2.494 RESID 114 (A): HA 4.349 4.349 4.160 0.189 RESID 114 (A): C 178.004 178.004 178.166 -0.162 RESID 114 (A): CA 52.886 52.886 53.350 -0.464 RESID 114 (A): CB 19.265 19.265 19.360 -0.095 RESID 114 (A): H 8.038 8.038 7.604 0.434 N HA C CA CB H RESID 3 (H): ----- -0.144 0.142 0.917 1.864 ----- RESID 4 (S): 1.505 0.539 1.220 -1.169 0.590 0.100 RESID 5 (G): 0.290 ----- -0.929 0.802 ----- -0.447 RESID 6 (A): 2.166 0.287 0.521 0.313 0.309 0.226 RESID 7 (A): -5.717 0.216 0.738 2.071 2.418 0.444 RESID 8 (I): 7.022 -0.189 1.009 -0.502 -1.081 1.357 RESID 9 (F): 3.782 -0.454 -0.835 0.396 -2.166 -0.700 RESID 10 (E): -0.781 -0.352 -0.054 -0.369 -1.468 -0.346 RESID 11 (K): -6.868 -0.560 0.425 0.954 -1.278 -0.445 RESID 12 (V): 2.248 0.057 0.699 1.306 -0.258 0.580 RESID 13 (S): -0.275 -0.124 1.277 1.683 -0.804 0.181 RESID 14 (G): 2.495 ----- 0.539 1.883 ----- -1.179 RESID 15 (I): 3.485 0.418 1.276 -0.070 1.780 0.526 RESID 16 (I): -1.167 0.663 -0.509 -0.185 2.404 0.194 RESID 17 (A): -3.089 0.138 1.905 1.095 -0.480 0.483 RESID 18 (I): -0.526 0.125 -1.618 -0.244 0.697 0.279 RESID 19 (N): 0.627 0.228 -0.217 -0.615 0.988 0.214 RESID 20 (E): -1.771 0.267 0.485 -1.042 1.064 0.935 RESID 21 (D): 3.297 -0.194 -0.838 0.954 -1.334 0.523 RESID 22 (V): -4.234 -0.136 -2.292 -0.739 1.413 -0.478 RESID 23 (S): -0.017 0.244 ----- -6.888 2.233 -0.463 RESID 24 (P): ----- 0.189 -1.022 0.848 2.839 ----- RESID 25 (A): -8.423 0.094 -1.430 -0.108 1.467 -0.587 RESID 26 (E): -8.742 -0.178 -0.162 0.490 1.360 -0.275 RESID 27 (L): 1.776 0.069 -0.691 -0.274 1.243 -0.437 RESID 28 (T): -3.012 0.531 -0.701 -1.265 2.190 0.087 RESID 29 (W): -2.903 0.388 -0.641 -0.164 1.872 -0.065 RESID 30 (R): -3.206 0.393 -1.242 -0.623 2.013 -1.535 RESID 31 (S): -2.951 0.380 0.892 -2.067 0.779 -0.080 RESID 32 (T): 4.446 -0.255 0.159 1.334 -0.531 0.172 RESID 33 (D): -3.657 0.032 0.310 -0.530 ----- -0.002 RESID 34 (G): 2.759 ----- -0.363 0.287 ----- -0.334 RESID 35 (D): -0.734 0.049 -0.100 -0.306 -0.157 -0.184 RESID 36 (K): 1.534 0.191 0.561 0.339 0.144 0.221 RESID 37 (V): -1.437 0.155 0.153 -0.788 1.244 -0.047 RESID 38 (H): -2.846 0.093 -0.599 0.753 0.844 0.143 RESID 39 (T): 3.018 -0.128 -0.163 0.958 0.517 0.254 RESID 40 (V): 2.984 -0.391 0.758 0.127 -1.623 0.319 RESID 41 (V): 1.930 -0.282 2.627 1.553 -0.390 0.182 RESID 42 (L): 0.877 -0.189 -2.356 1.585 0.411 0.804 RESID 43 (S): -2.404 1.640 0.361 -0.629 -1.188 -1.321 RESID 44 (T): -2.429 0.289 -2.392 -1.044 0.276 0.044 RESID 45 (I): -3.564 0.343 -1.766 -3.435 0.640 -0.637 RESID 46 (D): -0.260 0.213 -0.125 -0.900 2.506 0.895 RESID 47 (K): -1.534 0.231 -0.923 -0.746 1.902 0.017 RESID 48 (L): 1.806 0.163 -1.054 -0.894 0.616 0.480 RESID 49 (Q): -0.694 0.836 0.589 -1.414 0.925 0.163 RESID 50 (A): -3.229 0.945 1.070 -0.029 2.708 1.039 RESID 51 (T): -2.694 0.467 ----- -2.526 -0.156 0.370 RESID 52 (P): ----- 0.208 0.517 -0.601 0.530 ----- RESID 53 (A): 2.217 -0.052 -0.540 0.501 -0.696 0.716 RESID 54 (S): -4.530 -0.148 0.203 -0.338 -0.164 -0.392 RESID 55 (S): -0.636 -0.041 0.590 -0.610 -0.513 -0.218 RESID 56 (E): 0.172 -0.161 0.879 0.621 -0.180 0.145 RESID 57 (K): -0.793 -0.092 -0.003 0.329 0.341 0.834 RESID 58 (M): 2.541 -0.507 -1.235 0.342 2.540 0.151 RESID 59 (M): -0.190 0.848 0.728 -0.601 2.616 0.139 RESID 60 (L): -3.761 0.582 -0.017 -1.099 2.252 -0.256 RESID 61 (R): -0.218 0.338 -0.719 0.851 0.863 0.355 RESID 62 (L): 2.719 0.246 0.704 0.772 -1.967 1.176 RESID 63 (I): -1.457 0.299 0.337 0.109 -0.388 -0.125 RESID 64 (G): 1.095 ----- -0.416 2.111 ----- 1.713 RESID 65 (K): 1.028 -0.009 -1.228 0.866 1.418 0.073 RESID 66 (V): -1.443 -0.001 0.634 0.163 0.943 0.055 RESID 67 (D): 7.608 0.343 1.263 -2.258 -0.774 0.465 RESID 68 (E): 1.728 -0.329 1.475 1.026 -0.219 -0.019 RESID 69 (S): 1.404 -0.172 0.508 0.641 -0.434 0.291 RESID 70 (K): 0.891 -0.024 0.722 -0.505 ----- -0.228 RESID 71 (K): 4.296 0.492 0.520 -0.888 ----- -0.599 RESID 72 (R): 4.877 0.004 1.057 0.316 0.123 0.009 RESID 73 (K): 2.156 0.419 0.735 -0.818 1.520 -0.070 RESID 74 (D): 1.871 -0.044 1.884 -0.789 -0.261 0.222 RESID 75 (N): 0.291 0.083 1.042 0.248 1.224 -0.283 RESID 76 (E): 1.185 -0.124 -0.338 -0.177 ----- -0.161 RESID 77 (G): -0.191 ----- 1.312 0.591 ----- 0.171 RESID 78 (N): 1.496 -0.070 1.020 0.046 -0.955 0.531 RESID 79 (E): -4.118 0.241 0.777 -0.503 1.731 0.150 RESID 80 (V): 2.293 -0.354 1.403 1.299 -1.774 0.164 RESID 81 (V): 7.109 0.002 ----- 0.034 1.533 0.136 RESID 82 (P): ----- 0.115 -0.222 -0.560 ----- ----- RESID 83 (K): -0.478 0.250 ----- -1.525 ----- -0.029 RESID 84 (P): ----- -0.089 0.848 -0.187 -0.109 ----- RESID 85 (Q): -0.280 0.055 -0.353 -0.669 1.410 -0.073 RESID 86 (R): -1.366 0.096 0.340 0.620 -0.574 0.245 RESID 87 (H): 1.850 0.039 0.349 -0.388 1.756 0.430 RESID 88 (M): 2.808 0.947 -0.438 -0.537 2.564 -0.056 RESID 89 (F): -3.964 -0.431 -0.843 1.194 2.942 0.242 RESID 90 (S): -1.256 0.735 -0.439 -0.109 0.381 0.195 RESID 91 (F): -4.174 0.107 -1.172 -0.634 1.979 0.877 RESID 92 (N): -1.839 0.305 0.361 -1.442 -0.613 0.427 RESID 93 (N): 1.232 0.046 -1.560 0.614 1.198 -0.866 RESID 94 (R): 6.808 -0.461 -0.389 -0.144 ----- 0.662 RESID 95 (T): -0.947 -0.057 -0.048 0.224 0.133 -0.205 RESID 96 (V): 0.497 -0.041 0.536 -0.365 0.194 -0.513 RESID 97 (M): -1.602 -1.630 -0.276 ----- ----- -0.298 RESID 98 (D): -1.658 -0.045 -0.102 -0.091 -0.634 0.670 RESID 99 (N): 1.549 -0.085 0.774 -0.019 -0.418 0.379 RESID 100 (I): 0.118 -0.091 -0.583 -1.511 -1.266 -0.136 RESID 101 (K): 0.674 -0.129 -1.954 0.037 0.575 0.813 RESID 102 (M): 0.957 -0.210 0.526 0.317 -0.252 0.359 RESID 103 (T): 0.189 0.059 -0.137 -0.729 -0.800 -0.666 RESID 104 (L): -1.271 -0.110 -0.338 -0.632 1.458 -0.100 RESID 105 (Q): 1.628 0.098 0.349 0.358 0.241 0.847 RESID 106 (Q): -0.962 -0.056 0.587 0.558 0.109 -0.132 RESID 107 (I): 1.776 -0.279 0.011 1.454 0.546 -0.120 RESID 108 (I): -3.953 -0.105 0.626 -0.062 0.347 0.570 RESID 109 (S): -0.292 0.190 0.202 0.324 -0.250 -0.526 RESID 110 (R): 0.276 0.233 0.193 -0.670 0.717 -0.059 RESID 111 (Y): -0.571 0.467 -2.074 -2.320 -0.034 0.216 RESID 112 (K): -0.287 0.321 -0.854 -1.955 0.388 0.367 RESID 113 (D): 2.070 0.156 -1.512 ----- 0.356 0.304 RESID 114 (A): 2.494 0.189 -0.162 -0.464 -0.095 0.434 DATA CS_STAT_INFO N RMS: 2.936 ppm Count: 108 Average Difference: 0.033 +/- 2.949 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 118 Average Difference: -0.083 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 108 Average Difference: -0.007 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 111 Average Difference: 0.153 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 100 Average Difference: -0.500 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 108 Average Difference: -0.098 +/- 0.517 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 115.570 -2.153 RESID 2 (S): HA 4.355 4.355 4.493 -0.138 RESID 2 (S): CA 58.647 58.647 58.759 -0.112 RESID 2 (S): CB 63.504 63.504 64.546 -1.042 RESID 2 (S): H 8.096 8.096 8.683 -0.587 RESID 3 (H): HA 4.677 4.677 4.820 -0.143 RESID 3 (H): C 173.601 173.601 172.807 0.794 RESID 3 (H): CA 56.229 56.229 54.333 1.896 RESID 3 (H): CB 31.323 31.323 29.348 1.975 RESID 4 (S): N 113.555 113.555 114.261 -0.706 RESID 4 (S): HA 5.483 5.483 4.903 0.580 RESID 4 (S): C 173.624 173.624 172.326 1.298 RESID 4 (S): CA 56.904 56.904 58.160 -1.256 RESID 4 (S): CB 65.900 65.900 65.290 0.611 RESID 4 (S): H 7.865 7.865 7.901 -0.036 RESID 5 (G): N 107.050 107.050 106.894 0.156 RESID 5 (G): C 170.915 170.915 171.827 -0.912 RESID 5 (G): CA 45.417 45.417 44.767 0.650 RESID 5 (G): H 8.370 8.370 8.823 -0.453 RESID 6 (A): N 125.347 125.347 123.243 2.104 RESID 6 (A): HA 4.953 4.953 4.638 0.315 RESID 6 (A): C 176.816 176.816 176.260 0.556 RESID 6 (A): CA 52.605 52.605 52.224 0.381 RESID 6 (A): CB 19.373 19.373 18.834 0.539 RESID 6 (A): H 8.671 8.671 8.435 0.236 RESID 7 (A): N 120.077 120.077 125.576 -5.499 RESID 7 (A): HA 4.662 4.662 4.572 0.090 RESID 7 (A): C 176.697 176.697 175.977 0.720 RESID 7 (A): CA 51.668 51.668 49.580 2.088 RESID 7 (A): CB 24.048 24.048 21.702 2.346 RESID 7 (A): H 8.391 8.391 7.823 0.568 RESID 8 (I): N 125.517 125.517 117.234 8.283 RESID 8 (I): HA 4.987 4.987 5.167 -0.180 RESID 8 (I): C 175.327 175.327 174.319 1.008 RESID 8 (I): CA 59.844 59.844 60.195 -0.351 RESID 8 (I): CB 39.589 39.589 41.335 -1.746 RESID 8 (I): H 9.383 9.383 8.014 1.369 RESID 9 (F): N 128.853 128.853 123.948 4.905 RESID 9 (F): HA 4.317 4.317 4.744 -0.427 RESID 9 (F): C 173.920 173.920 174.583 -0.663 RESID 9 (F): CA 56.118 56.118 56.180 -0.062 RESID 9 (F): CB 39.825 39.825 42.940 -3.115 RESID 9 (F): H 8.467 8.467 9.270 -0.803 RESID 10 (E): N 126.396 126.396 124.927 1.469 RESID 10 (E): HA 3.202 3.202 3.550 -0.348 RESID 10 (E): C 175.226 175.226 175.530 -0.304 RESID 10 (E): CA 56.680 56.680 57.520 -0.840 RESID 10 (E): CB 26.695 26.695 28.090 -1.395 RESID 10 (E): H 8.769 8.769 8.696 0.073 RESID 11 (K): N 105.585 105.585 110.515 -4.930 RESID 11 (K): HA 3.402 3.402 3.895 -0.493 RESID 11 (K): C 175.596 175.596 175.243 0.353 RESID 11 (K): CA 58.448 58.448 57.719 0.729 RESID 11 (K): CB 30.134 30.134 31.225 -1.091 RESID 11 (K): H 7.931 7.931 8.268 -0.337 RESID 12 (V): N 123.819 123.819 121.424 2.395 RESID 12 (V): HA 4.417 4.417 4.396 0.021 RESID 12 (V): C 175.188 175.188 174.480 0.708 RESID 12 (V): CA 61.685 61.685 59.910 1.775 RESID 12 (V): CB 34.179 34.179 34.309 -0.130 RESID 12 (V): H 7.954 7.954 8.035 -0.081 RESID 13 (S): N 121.981 121.981 124.236 -2.255 RESID 13 (S): HA 4.624 4.624 5.018 -0.394 RESID 13 (S): C 175.408 175.408 174.330 1.078 RESID 13 (S): CA 59.766 59.766 58.937 0.829 RESID 13 (S): CB 63.591 63.591 64.075 -0.484 RESID 13 (S): H 8.895 8.895 8.891 0.004 RESID 14 (G): N 113.215 113.215 112.649 0.566 RESID 14 (G): C 172.790 172.790 172.236 0.554 RESID 14 (G): CA 46.537 46.537 44.691 1.846 RESID 14 (G): H 8.287 8.287 9.549 -1.262 RESID 15 (I): N 123.244 123.244 119.580 3.664 RESID 15 (I): HA 4.820 4.820 4.360 0.460 RESID 15 (I): C 175.417 175.417 174.075 1.342 RESID 15 (I): CA 59.303 59.303 59.529 -0.226 RESID 15 (I): CB 41.796 41.796 40.185 1.611 RESID 15 (I): H 8.330 8.330 7.137 1.193 RESID 16 (I): N 127.640 127.640 128.603 -0.963 RESID 16 (I): HA 4.967 4.967 4.324 0.643 RESID 16 (I): C 173.248 173.248 173.725 -0.477 RESID 16 (I): CA 59.812 59.812 60.044 -0.232 RESID 16 (I): CB 41.723 41.723 39.402 2.321 RESID 16 (I): H 9.438 9.438 9.238 0.200 RESID 17 (A): N 127.760 127.760 130.752 -2.992 RESID 17 (A): HA 5.105 5.105 4.839 0.266 RESID 17 (A): C 177.510 177.510 175.419 2.091 RESID 17 (A): CA 51.445 51.445 50.304 1.141 RESID 17 (A): CB 22.161 22.161 22.554 -0.393 RESID 17 (A): H 8.968 8.968 8.597 0.371 RESID 18 (I): N 122.269 122.269 122.811 -0.542 RESID 18 (I): HA 4.591 4.591 4.454 0.137 RESID 18 (I): C 174.334 174.334 175.680 -1.346 RESID 18 (I): CA 60.656 60.656 60.654 0.002 RESID 18 (I): CB 39.064 39.064 38.363 0.701 RESID 18 (I): H 8.665 8.665 8.438 0.227 RESID 19 (N): N 127.568 127.568 127.126 0.442 RESID 19 (N): HA 5.080 5.080 4.798 0.282 RESID 19 (N): C 174.784 174.784 175.343 -0.559 RESID 19 (N): CA 51.638 51.638 52.563 -0.925 RESID 19 (N): CB 39.591 39.591 38.874 0.717 RESID 19 (N): H 9.378 9.378 9.158 0.220 RESID 20 (E): N 121.587 121.587 124.221 -2.634 RESID 20 (E): HA 4.703 4.703 4.353 0.350 RESID 20 (E): C 176.152 176.152 175.735 0.417 RESID 20 (E): CA 55.891 55.891 57.311 -1.420 RESID 20 (E): CB 30.867 30.867 29.568 1.299 RESID 20 (E): H 9.046 9.046 8.342 0.704 RESID 21 (D): N 121.077 121.077 117.200 3.877 RESID 21 (D): HA 4.619 4.619 4.739 -0.120 RESID 21 (D): C 175.688 175.688 177.087 -1.399 RESID 21 (D): CA 55.512 55.512 54.845 0.667 RESID 21 (D): CB 40.476 40.476 41.086 -0.610 RESID 21 (D): H 8.724 8.724 8.294 0.430 RESID 22 (V): N 113.035 113.035 114.884 -1.849 RESID 22 (V): HA 4.318 4.318 4.245 0.073 RESID 22 (V): C 173.445 173.445 176.164 -2.719 RESID 22 (V): CA 59.049 59.049 61.030 -1.981 RESID 22 (V): CB 34.022 34.022 32.940 1.082 RESID 22 (V): H 6.844 6.844 7.284 -0.440 RESID 23 (S): N 114.945 114.945 114.457 0.488 RESID 23 (S): HA 4.735 4.735 4.708 0.027 RESID 23 (S): CA 53.765 53.765 60.419 -6.654 RESID 23 (S): CB 64.743 64.743 61.464 3.279 RESID 23 (S): H 8.046 8.046 8.547 -0.501 RESID 24 (P): HA 4.768 4.768 4.800 -0.032 RESID 24 (P): C 174.807 174.807 175.537 -0.730 RESID 24 (P): CA 62.760 62.760 62.718 0.042 RESID 24 (P): CB 34.741 34.741 31.602 3.139 RESID 25 (A): N 120.415 120.415 117.995 2.420 RESID 25 (A): HA 4.515 4.515 4.182 0.333 RESID 25 (A): C 175.790 175.790 176.246 -0.456 RESID 25 (A): CA 52.533 52.533 52.805 -0.272 RESID 25 (A): CB 20.582 20.582 18.452 2.130 RESID 25 (A): H 7.979 7.979 8.022 -0.043 RESID 26 (E): N 115.395 115.395 122.148 -6.753 RESID 26 (E): HA 5.039 5.039 5.115 -0.076 RESID 26 (E): C 174.619 174.619 175.048 -0.429 RESID 26 (E): CA 54.029 54.029 54.201 -0.172 RESID 26 (E): CB 34.616 34.616 33.557 1.059 RESID 26 (E): H 7.851 7.851 7.996 -0.145 RESID 27 (L): N 124.661 124.661 123.468 1.193 RESID 27 (L): HA 5.026 5.026 4.895 0.131 RESID 27 (L): C 174.740 174.740 175.161 -0.421 RESID 27 (L): CA 53.781 53.781 53.949 -0.168 RESID 27 (L): CB 45.609 45.609 44.562 1.047 RESID 27 (L): H 8.898 8.898 9.342 -0.444 RESID 28 (T): N 121.731 121.731 124.924 -3.193 RESID 28 (T): HA 5.207 5.207 4.979 0.228 RESID 28 (T): C 172.661 172.661 173.459 -0.798 RESID 28 (T): CA 61.178 61.178 62.127 -0.948 RESID 28 (T): CB 71.422 71.422 69.580 1.842 RESID 28 (T): H 9.283 9.283 9.129 0.154 RESID 29 (W): N 128.950 128.950 131.580 -2.630 RESID 29 (W): HA 5.431 5.431 5.028 0.403 RESID 29 (W): C 173.939 173.939 174.494 -0.555 RESID 29 (W): CA 55.782 55.782 56.142 -0.360 RESID 29 (W): CB 32.177 32.177 30.331 1.847 RESID 29 (W): H 9.399 9.399 9.455 -0.056 RESID 30 (R): N 126.402 126.402 130.278 -3.876 RESID 30 (R): HA 4.829 4.829 4.369 0.460 RESID 30 (R): C 174.751 174.751 175.713 -0.962 RESID 30 (R): CA 53.389 53.389 54.214 -0.825 RESID 30 (R): CB 33.818 33.818 31.838 1.980 RESID 30 (R): H 7.613 7.613 9.087 -1.474 RESID 31 (S): N 118.353 118.353 121.603 -3.250 RESID 31 (S): HA 4.138 4.138 3.701 0.437 RESID 31 (S): C 176.426 176.426 175.318 1.108 RESID 31 (S): CA 58.013 58.013 58.913 -0.900 RESID 31 (S): CB 64.081 64.081 63.494 0.587 RESID 31 (S): H 8.086 8.086 8.097 -0.011 RESID 32 (T): N 119.213 119.213 114.147 5.066 RESID 32 (T): HA 3.856 3.856 4.126 -0.270 RESID 32 (T): C 175.664 175.664 175.651 0.013 RESID 32 (T): CA 66.142 66.142 64.623 1.519 RESID 32 (T): CB 68.446 68.446 68.824 -0.378 RESID 32 (T): H 8.556 8.556 8.275 0.281 RESID 33 (D): N 117.260 117.260 120.398 -3.138 RESID 33 (D): HA 4.627 4.627 4.595 0.032 RESID 33 (D): C 177.098 177.098 177.056 0.042 RESID 33 (D): CA 54.367 54.367 54.868 -0.501 RESID 33 (D): H 8.236 8.236 8.174 0.062 RESID 34 (G): N 109.136 109.136 107.329 1.807 RESID 34 (G): C 173.778 173.778 174.706 -0.928 RESID 34 (G): CA 45.399 45.399 44.983 0.416 RESID 34 (G): H 7.935 7.935 8.138 -0.203 RESID 35 (D): N 117.913 117.913 120.314 -2.401 RESID 35 (D): HA 4.530 4.530 4.789 -0.259 RESID 35 (D): C 175.403 175.403 175.530 -0.127 RESID 35 (D): CA 54.811 54.811 54.264 0.547 RESID 35 (D): CB 41.042 41.042 42.086 -1.044 RESID 35 (D): H 8.271 8.271 8.230 0.041 RESID 36 (K): N 120.335 120.335 119.292 1.043 RESID 36 (K): HA 4.907 4.907 4.721 0.186 RESID 36 (K): C 174.651 174.651 174.246 0.405 RESID 36 (K): CA 55.407 55.407 55.467 -0.060 RESID 36 (K): CB 35.834 35.834 35.935 -0.101 RESID 36 (K): H 7.769 7.769 7.761 0.008 RESID 37 (V): N 121.484 121.484 121.628 -0.144 RESID 37 (V): HA 5.315 5.315 5.119 0.196 RESID 37 (V): C 175.069 175.069 174.862 0.207 RESID 37 (V): CA 60.098 60.098 59.623 0.475 RESID 37 (V): CB 36.058 36.058 35.210 0.848 RESID 37 (V): H 8.582 8.582 8.551 0.031 RESID 38 (H): N 125.660 125.660 123.869 1.791 RESID 38 (H): HA 5.084 5.084 4.901 0.183 RESID 38 (H): C 173.268 173.268 173.160 0.108 RESID 38 (H): CA 56.068 56.068 55.910 0.158 RESID 38 (H): CB 34.088 34.088 34.149 -0.061 RESID 38 (H): H 9.621 9.621 8.919 0.702 RESID 39 (T): N 124.752 124.752 120.517 4.235 RESID 39 (T): HA 5.139 5.139 4.962 0.177 RESID 39 (T): C 173.208 173.208 172.739 0.469 RESID 39 (T): CA 61.518 61.518 61.151 0.367 RESID 39 (T): CB 70.665 70.665 70.838 -0.173 RESID 39 (T): H 8.527 8.527 7.858 0.669 RESID 40 (V): N 126.002 126.002 125.983 0.019 RESID 40 (V): HA 3.924 3.924 4.254 -0.330 RESID 40 (V): C 174.731 174.731 173.768 0.963 RESID 40 (V): CA 60.350 60.350 60.355 -0.005 RESID 40 (V): CB 34.365 34.365 36.001 -1.636 RESID 40 (V): H 9.388 9.388 9.114 0.274 RESID 41 (V): N 129.872 129.872 128.861 1.011 RESID 41 (V): HA 3.984 3.984 4.222 -0.238 RESID 41 (V): C 179.410 179.410 176.601 2.809 RESID 41 (V): CA 63.616 63.616 61.672 1.944 RESID 41 (V): CB 30.988 30.988 31.319 -0.331 RESID 41 (V): H 9.054 9.054 8.946 0.108 RESID 42 (L): N 130.076 130.076 128.049 2.027 RESID 42 (L): HA 3.954 3.954 4.132 -0.178 RESID 42 (L): C 176.121 176.121 178.488 -2.367 RESID 42 (L): CA 58.622 58.622 57.428 1.194 RESID 42 (L): CB 40.823 40.823 40.960 -0.137 RESID 42 (L): H 9.193 9.193 8.083 1.110 RESID 43 (S): N 109.703 109.703 111.708 -2.005 RESID 43 (S): HA 3.944 3.944 2.691 1.254 RESID 43 (S): C 175.455 175.455 175.166 0.289 RESID 43 (S): CA 59.442 59.442 60.039 -0.597 RESID 43 (S): CB 61.299 61.299 62.746 -1.447 RESID 43 (S): H 6.961 6.961 8.235 -1.274 RESID 44 (T): N 110.409 110.409 111.345 -0.936 RESID 44 (T): HA 4.519 4.519 4.199 0.320 RESID 44 (T): C 173.493 173.493 175.217 -1.724 RESID 44 (T): CA 62.076 62.076 62.801 -0.725 RESID 44 (T): CB 69.788 69.788 70.101 -0.313 RESID 44 (T): H 7.657 7.657 7.650 0.007 RESID 45 (I): N 120.972 120.972 124.461 -3.489 RESID 45 (I): HA 4.325 4.325 4.177 0.148 RESID 45 (I): C 173.882 173.882 176.840 -2.958 RESID 45 (I): CA 58.040 58.040 61.681 -3.641 RESID 45 (I): CB 36.500 36.500 36.592 -0.092 RESID 45 (I): H 7.089 7.089 7.763 -0.674 RESID 46 (D): N 126.759 126.759 127.910 -1.151 RESID 46 (D): HA 4.662 4.662 4.436 0.226 RESID 46 (D): C 175.424 175.424 175.751 -0.327 RESID 46 (D): CA 55.017 55.017 55.940 -0.923 RESID 46 (D): CB 44.583 44.583 41.438 3.146 RESID 46 (D): H 9.372 9.372 8.542 0.830 RESID 47 (K): N 111.663 111.663 112.090 -0.427 RESID 47 (K): HA 4.753 4.753 4.413 0.340 RESID 47 (K): C 172.574 172.574 173.650 -1.076 RESID 47 (K): CA 54.615 54.615 55.486 -0.870 RESID 47 (K): CB 36.196 36.196 33.856 2.340 RESID 47 (K): H 7.522 7.522 7.232 0.290 RESID 48 (L): N 123.295 123.295 120.741 2.554 RESID 48 (L): HA 5.143 5.143 4.863 0.280 RESID 48 (L): C 174.770 174.770 176.528 -1.758 RESID 48 (L): CA 52.936 52.936 54.143 -1.207 RESID 48 (L): CB 45.580 45.580 44.669 0.911 RESID 48 (L): H 8.938 8.938 8.480 0.458 RESID 49 (Q): N 120.979 120.979 119.737 1.242 RESID 49 (Q): HA 5.512 5.512 4.626 0.886 RESID 49 (Q): C 174.626 174.626 173.939 0.687 RESID 49 (Q): CA 53.631 53.631 55.247 -1.616 RESID 49 (Q): CB 34.089 34.089 33.244 0.845 RESID 49 (Q): H 9.246 9.246 8.588 0.658 RESID 50 (A): N 122.440 122.440 125.372 -2.932 RESID 50 (A): HA 5.808 5.808 4.611 1.197 RESID 50 (A): C 177.277 177.277 176.286 0.991 RESID 50 (A): CA 50.621 50.621 50.763 -0.142 RESID 50 (A): CB 24.523 24.523 22.279 2.244 RESID 50 (A): H 9.365 9.365 8.293 1.072 RESID 51 (T): N 114.289 114.289 116.320 -2.031 RESID 51 (T): HA 4.615 4.615 4.521 0.094 RESID 51 (T): CA 59.197 59.197 60.301 -1.104 RESID 51 (T): CB 67.937 67.937 67.992 -0.055 RESID 51 (T): H 8.368 8.368 8.257 0.111 RESID 52 (P): HA 4.531 4.531 4.293 0.238 RESID 52 (P): C 178.380 178.380 177.686 0.694 RESID 52 (P): CA 62.375 62.375 62.940 -0.564 RESID 52 (P): CB 32.640 32.640 32.193 0.447 RESID 53 (A): N 126.235 126.235 122.284 3.951 RESID 53 (A): HA 4.030 4.030 4.128 -0.098 RESID 53 (A): C 177.700 177.700 178.640 -0.940 RESID 53 (A): CA 54.795 54.795 54.200 0.595 RESID 53 (A): CB 18.019 18.019 18.721 -0.702 RESID 53 (A): H 9.122 9.122 8.382 0.740 RESID 54 (S): N 107.216 107.216 111.719 -4.503 RESID 54 (S): HA 4.238 4.238 4.429 -0.191 RESID 54 (S): C 174.957 174.957 174.594 0.363 RESID 54 (S): CA 58.260 58.260 57.845 0.415 RESID 54 (S): CB 63.120 63.120 63.538 -0.417 RESID 54 (S): H 7.620 7.620 7.929 -0.309 RESID 55 (S): N 117.523 117.523 118.079 -0.556 RESID 55 (S): HA 4.469 4.469 4.471 -0.002 RESID 55 (S): C 174.952 174.952 174.611 0.341 RESID 55 (S): CA 57.500 57.500 58.627 -1.127 RESID 55 (S): CB 63.801 63.801 63.860 -0.059 RESID 55 (S): H 7.676 7.676 7.701 -0.025 RESID 56 (E): N 124.557 124.557 122.768 1.789 RESID 56 (E): HA 4.179 4.179 4.152 0.027 RESID 56 (E): C 177.924 177.924 176.410 1.514 RESID 56 (E): CA 57.661 57.661 57.912 -0.251 RESID 56 (E): CB 29.829 29.829 30.110 -0.281 RESID 56 (E): H 8.844 8.844 8.779 0.065 RESID 57 (K): N 119.220 119.220 119.048 0.172 RESID 57 (K): HA 4.296 4.296 4.498 -0.202 RESID 57 (K): C 175.667 175.667 175.592 0.075 RESID 57 (K): CA 55.855 55.855 54.652 1.203 RESID 57 (K): CB 33.855 33.855 33.148 0.707 RESID 57 (K): H 8.259 8.259 7.831 0.428 RESID 58 (M): N 123.270 123.270 123.133 0.137 RESID 58 (M): HA 4.288 4.288 4.672 -0.384 RESID 58 (M): C 174.107 174.107 175.339 -1.232 RESID 58 (M): CA 55.067 55.067 54.921 0.146 RESID 58 (M): CB 35.381 35.381 32.536 2.845 RESID 58 (M): H 8.811 8.811 8.737 0.074 RESID 59 (M): N 120.490 120.490 121.667 -1.177 RESID 59 (M): HA 5.873 5.873 4.997 0.876 RESID 59 (M): C 174.459 174.459 174.130 0.329 RESID 59 (M): CA 54.903 54.903 55.251 -0.348 RESID 59 (M): CB 39.231 39.231 37.329 1.902 RESID 59 (M): H 8.395 8.395 9.212 -0.817 RESID 60 (L): N 118.105 118.105 122.082 -3.977 RESID 60 (L): HA 5.664 5.664 4.891 0.773 RESID 60 (L): C 175.664 175.664 175.522 0.142 RESID 60 (L): CA 53.128 53.128 53.685 -0.557 RESID 60 (L): CB 47.435 47.435 44.800 2.635 RESID 60 (L): H 9.103 9.103 9.180 -0.077 RESID 61 (R): N 120.757 120.757 121.242 -0.485 RESID 61 (R): HA 5.458 5.458 5.418 0.040 RESID 61 (R): C 173.515 173.515 174.270 -0.755 RESID 61 (R): CA 54.724 54.724 54.292 0.432 RESID 61 (R): CB 35.132 35.132 34.127 1.005 RESID 61 (R): H 9.287 9.287 8.832 0.455 RESID 62 (L): N 127.139 127.139 123.285 3.854 RESID 62 (L): HA 5.029 5.029 4.866 0.163 RESID 62 (L): C 175.440 175.440 175.232 0.208 RESID 62 (L): CA 54.400 54.400 53.576 0.824 RESID 62 (L): CB 43.103 43.103 45.602 -2.499 RESID 62 (L): H 9.307 9.307 8.837 0.470 RESID 63 (I): N 123.292 123.292 125.879 -2.587 RESID 63 (I): HA 4.588 4.588 4.569 0.019 RESID 63 (I): C 176.319 176.319 175.837 0.482 RESID 63 (I): CA 59.387 59.387 58.855 0.532 RESID 63 (I): CB 38.121 38.121 39.166 -1.045 RESID 63 (I): H 8.891 8.891 8.948 -0.057 RESID 64 (G): N 115.565 115.565 110.386 5.179 RESID 64 (G): C 172.551 172.551 172.920 -0.369 RESID 64 (G): CA 45.429 45.429 43.399 2.030 RESID 64 (G): H 9.356 9.356 7.609 1.747 RESID 65 (K): N 119.442 119.442 121.035 -1.593 RESID 65 (K): HA 4.295 4.295 4.106 0.189 RESID 65 (K): C 176.205 176.205 176.026 0.179 RESID 65 (K): CA 56.588 56.588 57.480 -0.892 RESID 65 (K): CB 34.353 34.353 32.646 1.707 RESID 65 (K): H 8.361 8.361 8.354 0.007 RESID 66 (V): N 122.131 122.131 126.237 -4.106 RESID 66 (V): HA 4.086 4.086 4.248 -0.162 RESID 66 (V): C 175.265 175.265 174.591 0.674 RESID 66 (V): CA 62.063 62.063 61.794 0.269 RESID 66 (V): CB 33.264 33.264 33.333 -0.069 RESID 66 (V): H 8.637 8.637 8.530 0.107 RESID 67 (D): N 125.510 125.510 116.454 9.056 RESID 67 (D): HA 4.727 4.727 4.667 0.060 RESID 67 (D): C 176.708 176.708 174.675 2.033 RESID 67 (D): CA 53.140 53.140 54.106 -0.966 RESID 67 (D): CB 40.930 40.930 42.448 -1.518 RESID 67 (D): H 8.460 8.460 8.085 0.375 RESID 68 (E): N 124.449 124.449 121.322 3.127 RESID 68 (E): HA 4.088 4.088 4.551 -0.463 RESID 68 (E): C 177.451 177.451 177.336 0.115 RESID 68 (E): CA 57.855 57.855 56.708 1.147 RESID 68 (E): CB 29.677 29.677 30.628 -0.951 RESID 68 (E): H 8.752 8.752 8.629 0.123 RESID 69 (S): N 115.515 115.515 115.326 0.189 RESID 69 (S): HA 4.329 4.329 4.251 0.078 RESID 69 (S): C 175.277 175.277 175.181 0.096 RESID 69 (S): CA 60.139 60.139 60.016 0.123 RESID 69 (S): CB 63.223 63.223 63.491 -0.268 RESID 69 (S): H 8.497 8.497 8.126 0.371 RESID 70 (K): N 121.733 121.733 121.321 0.412 RESID 70 (K): HA 4.410 4.410 4.428 -0.018 RESID 70 (K): C 177.124 177.124 175.277 1.847 RESID 70 (K): CA 55.324 55.324 55.800 -0.476 RESID 70 (K): H 7.689 7.689 7.789 -0.100 RESID 71 (K): N 121.012 121.012 122.198 -1.186 RESID 71 (K): HA 4.407 4.407 4.335 0.072 RESID 71 (K): C 176.175 176.175 176.636 -0.461 RESID 71 (K): CA 56.612 56.612 55.849 0.763 RESID 71 (K): H 7.750 7.750 8.360 -0.610 RESID 72 (R): N 122.064 122.064 117.354 4.710 RESID 72 (R): HA 4.601 4.601 4.506 0.095 RESID 72 (R): C 175.228 175.228 174.245 0.983 RESID 72 (R): CA 54.929 54.929 55.392 -0.463 RESID 72 (R): CB 32.325 32.325 32.211 0.115 RESID 72 (R): H 8.420 8.420 8.452 -0.032 RESID 73 (K): N 121.217 121.217 118.952 2.265 RESID 73 (K): HA 4.933 4.933 4.856 0.077 RESID 73 (K): C 177.010 177.010 176.447 0.563 RESID 73 (K): CA 55.205 55.205 55.173 0.032 RESID 73 (K): CB 34.680 34.680 33.773 0.907 RESID 73 (K): H 8.401 8.401 8.454 -0.053 RESID 74 (D): N 122.025 122.025 119.920 2.105 RESID 74 (D): HA 4.710 4.710 4.811 -0.101 RESID 74 (D): C 177.475 177.475 175.512 1.963 RESID 74 (D): CA 52.756 52.756 53.839 -1.083 RESID 74 (D): CB 41.022 41.022 41.026 -0.004 RESID 74 (D): H 8.582 8.582 8.555 0.027 RESID 75 (N): N 116.228 116.228 114.297 1.931 RESID 75 (N): HA 4.536 4.536 4.403 0.133 RESID 75 (N): C 175.999 175.999 175.042 0.957 RESID 75 (N): CA 54.853 54.853 54.923 -0.070 RESID 75 (N): CB 38.132 38.132 36.446 1.686 RESID 75 (N): H 8.433 8.433 8.808 -0.375 RESID 76 (E): N 118.958 118.958 118.527 0.431 RESID 76 (E): HA 4.381 4.381 4.538 -0.157 RESID 76 (E): C 176.556 176.556 176.976 -0.420 RESID 76 (E): CA 56.163 56.163 56.379 -0.216 RESID 76 (E): H 8.162 8.162 8.354 -0.192 RESID 77 (G): N 108.062 108.062 108.205 -0.143 RESID 77 (G): C 174.247 174.247 172.972 1.275 RESID 77 (G): CA 45.210 45.210 44.618 0.592 RESID 77 (G): H 8.106 8.106 8.015 0.091 RESID 78 (N): N 119.929 119.929 118.556 1.373 RESID 78 (N): HA 4.746 4.746 4.948 -0.202 RESID 78 (N): C 175.035 175.035 174.035 1.000 RESID 78 (N): CA 52.795 52.795 52.412 0.383 RESID 78 (N): CB 38.945 38.945 40.539 -1.594 RESID 78 (N): H 8.569 8.569 8.056 0.513 RESID 79 (E): N 121.658 121.658 123.482 -1.824 RESID 79 (E): HA 4.481 4.481 4.323 0.158 RESID 79 (E): C 176.302 176.302 175.680 0.622 RESID 79 (E): CA 56.662 56.662 56.934 -0.272 RESID 79 (E): CB 30.643 30.643 29.197 1.446 RESID 79 (E): H 8.691 8.691 8.591 0.100 RESID 80 (V): N 123.997 123.997 118.101 5.896 RESID 80 (V): HA 4.255 4.255 4.479 -0.224 RESID 80 (V): C 175.544 175.544 174.071 1.473 RESID 80 (V): CA 61.293 61.293 59.998 1.294 RESID 80 (V): CB 33.543 33.543 35.207 -1.664 RESID 80 (V): H 8.581 8.581 8.451 0.130 RESID 81 (V): N 126.545 126.545 119.981 6.564 RESID 81 (V): HA 4.426 4.426 4.448 -0.022 RESID 81 (V): CA 59.551 59.551 59.122 0.429 RESID 81 (V): CB 32.894 32.894 31.627 1.267 RESID 81 (V): H 8.407 8.407 8.385 0.022 RESID 82 (P): HA 4.432 4.432 4.338 0.094 RESID 82 (P): C 176.036 176.036 176.643 -0.607 RESID 82 (P): CA 62.565 62.565 62.924 -0.359 RESID 83 (K): N 121.727 121.727 123.441 -1.714 RESID 83 (K): HA 4.551 4.551 4.354 0.197 RESID 83 (K): CA 53.779 53.779 54.986 -1.207 RESID 83 (K): H 8.316 8.316 8.368 -0.052 RESID 84 (P): HA 4.293 4.293 4.430 -0.137 RESID 84 (P): C 176.883 176.883 176.315 0.568 RESID 84 (P): CA 62.476 62.476 62.279 0.197 RESID 84 (P): CB 32.441 32.441 32.583 -0.142 RESID 85 (Q): N 121.423 121.423 118.974 2.449 RESID 85 (Q): HA 4.145 4.145 4.208 -0.063 RESID 85 (Q): C 175.026 175.026 174.971 0.055 RESID 85 (Q): CA 56.041 56.041 56.018 0.023 RESID 85 (Q): CB 29.809 29.809 28.768 1.041 RESID 85 (Q): H 8.471 8.471 8.486 -0.015 RESID 86 (R): N 120.972 120.972 124.806 -3.834 RESID 86 (R): HA 5.187 5.187 4.760 0.427 RESID 86 (R): C 175.091 175.091 175.611 -0.520 RESID 86 (R): CA 54.392 54.392 54.514 -0.122 RESID 86 (R): CB 33.428 33.428 31.243 2.185 RESID 86 (R): H 8.265 8.265 8.428 -0.163 RESID 87 (H): N 120.390 120.390 124.562 -4.172 RESID 87 (H): HA 4.745 4.745 4.665 0.080 RESID 87 (H): C 173.730 173.730 173.702 0.028 RESID 87 (H): CA 54.207 54.207 54.510 -0.303 RESID 87 (H): CB 33.597 33.597 30.422 3.175 RESID 87 (H): H 8.590 8.590 9.021 -0.431 RESID 88 (M): N 126.611 126.611 124.799 1.812 RESID 88 (M): HA 5.320 5.320 4.360 0.960 RESID 88 (M): C 173.520 173.520 173.896 -0.376 RESID 88 (M): CA 54.782 54.782 55.290 -0.508 RESID 88 (M): CB 35.451 35.451 32.958 2.493 RESID 88 (M): H 8.716 8.716 8.679 0.037 RESID 89 (F): N 122.328 122.328 126.261 -3.933 RESID 89 (F): HA 5.210 5.210 5.613 -0.403 RESID 89 (F): C 174.448 174.448 175.521 -1.073 RESID 89 (F): CA 56.452 56.452 55.549 0.903 RESID 89 (F): CB 44.088 44.088 41.356 2.732 RESID 89 (F): H 8.989 8.989 9.125 -0.136 RESID 90 (S): N 116.094 116.094 119.148 -3.054 RESID 90 (S): HA 5.681 5.681 4.900 0.781 RESID 90 (S): C 173.094 173.094 173.392 -0.298 RESID 90 (S): CA 56.645 56.645 57.681 -1.036 RESID 90 (S): CB 64.824 64.824 64.383 0.441 RESID 90 (S): H 8.680 8.680 8.621 0.059 RESID 91 (F): N 120.812 120.812 123.429 -2.617 RESID 91 (F): HA 4.894 4.894 4.737 0.157 RESID 91 (F): C 174.500 174.500 175.403 -0.903 RESID 91 (F): CA 57.402 57.402 57.628 -0.226 RESID 91 (F): CB 43.327 43.327 40.845 2.482 RESID 91 (F): H 9.050 9.050 8.418 0.632 RESID 92 (N): N 115.876 115.876 119.407 -3.531 RESID 92 (N): HA 5.102 5.102 4.737 0.365 RESID 92 (N): C 174.901 174.901 174.290 0.611 RESID 92 (N): CA 52.207 52.207 53.695 -1.488 RESID 92 (N): CB 39.864 39.864 40.269 -0.405 RESID 92 (N): H 9.135 9.135 8.780 0.355 RESID 93 (N): N 118.335 118.335 117.444 0.891 RESID 93 (N): HA 4.901 4.901 5.021 -0.120 RESID 93 (N): C 174.579 174.579 175.536 -0.957 RESID 93 (N): CA 53.028 53.028 52.550 0.478 RESID 93 (N): CB 41.802 41.802 41.415 0.387 RESID 93 (N): H 7.271 7.271 8.301 -1.030 RESID 94 (R): N 129.027 129.027 120.998 8.029 RESID 94 (R): HA 3.865 3.865 4.348 -0.483 RESID 94 (R): C 176.782 176.782 177.948 -1.166 RESID 94 (R): CA 59.051 59.051 59.017 0.034 RESID 94 (R): H 9.334 9.334 8.760 0.574 RESID 95 (T): N 115.756 115.756 116.293 -0.537 RESID 95 (T): HA 4.028 4.028 4.164 -0.136 RESID 95 (T): C 176.742 176.742 176.379 0.363 RESID 95 (T): CA 66.325 66.325 66.891 -0.566 RESID 95 (T): CB 68.281 68.281 68.419 -0.138 RESID 95 (T): H 8.000 8.000 8.253 -0.253 RESID 96 (V): N 121.852 121.852 121.105 0.747 RESID 96 (V): HA 3.796 3.796 3.906 -0.110 RESID 96 (V): C 177.587 177.587 177.315 0.272 RESID 96 (V): CA 65.958 65.958 65.483 0.475 RESID 96 (V): CB 32.027 32.027 31.302 0.726 RESID 96 (V): H 7.609 7.609 8.299 -0.690 RESID 97 (M): N 117.469 117.469 119.820 -2.351 RESID 97 (M): HA 2.337 2.337 4.144 -1.807 RESID 97 (M): C 177.257 177.257 177.711 -0.454 RESID 97 (M): H 7.337 7.337 7.697 -0.360 RESID 98 (D): N 118.162 118.162 120.107 -1.945 RESID 98 (D): HA 4.316 4.316 4.363 -0.047 RESID 98 (D): C 178.771 178.771 178.847 -0.076 RESID 98 (D): CA 57.554 57.554 58.063 -0.509 RESID 98 (D): CB 39.779 39.779 40.481 -0.702 RESID 98 (D): H 8.729 8.729 8.245 0.484 RESID 99 (N): N 120.303 120.303 118.403 1.900 RESID 99 (N): HA 4.469 4.469 4.622 -0.153 RESID 99 (N): C 178.220 178.220 177.359 0.861 RESID 99 (N): CA 56.094 56.094 55.599 0.495 RESID 99 (N): CB 38.372 38.372 38.486 -0.114 RESID 99 (N): H 8.104 8.104 7.717 0.387 RESID 100 (I): N 121.160 121.160 121.391 -0.231 RESID 100 (I): HA 3.646 3.646 3.764 -0.118 RESID 100 (I): C 177.361 177.361 177.818 -0.457 RESID 100 (I): CA 62.746 62.746 64.659 -1.913 RESID 100 (I): CB 35.702 35.702 37.059 -1.357 RESID 100 (I): H 8.020 8.020 8.499 -0.479 RESID 101 (K): N 120.747 120.747 119.671 1.076 RESID 101 (K): HA 3.684 3.684 3.887 -0.203 RESID 101 (K): C 177.127 177.127 179.068 -1.941 RESID 101 (K): CA 60.160 60.160 60.192 -0.032 RESID 101 (K): CB 32.997 32.997 32.336 0.661 RESID 101 (K): H 8.907 8.907 8.232 0.675 RESID 102 (M): N 116.126 116.126 116.005 0.121 RESID 102 (M): HA 4.245 4.245 4.492 -0.247 RESID 102 (M): C 178.941 178.941 178.343 0.598 RESID 102 (M): CA 58.367 58.367 58.178 0.189 RESID 102 (M): CB 32.055 32.055 32.964 -0.909 RESID 102 (M): H 8.002 8.002 7.658 0.344 RESID 103 (T): N 117.988 117.988 116.607 1.381 RESID 103 (T): HA 3.861 3.861 4.215 -0.354 RESID 103 (T): C 176.493 176.493 176.180 0.313 RESID 103 (T): CA 66.168 66.168 66.615 -0.448 RESID 103 (T): CB 67.923 67.923 69.401 -1.478 RESID 103 (T): H 7.694 7.694 8.212 -0.518 RESID 104 (L): N 119.248 119.248 121.728 -2.480 RESID 104 (L): HA 3.880 3.880 4.044 -0.164 RESID 104 (L): C 178.072 178.072 178.384 -0.312 RESID 104 (L): CA 58.046 58.046 58.512 -0.466 RESID 104 (L): CB 42.894 42.894 41.638 1.256 RESID 104 (L): H 8.530 8.530 8.760 -0.230 RESID 105 (Q): N 119.071 119.071 117.316 1.755 RESID 105 (Q): HA 3.968 3.968 3.885 0.083 RESID 105 (Q): C 178.675 178.675 178.248 0.427 RESID 105 (Q): CA 59.073 59.073 58.894 0.179 RESID 105 (Q): CB 27.968 27.968 27.823 0.145 RESID 105 (Q): H 8.623 8.623 7.755 0.868 RESID 106 (Q): N 117.946 117.946 118.602 -0.656 RESID 106 (Q): HA 4.039 4.039 4.124 -0.085 RESID 106 (Q): C 178.677 178.677 178.152 0.525 RESID 106 (Q): CA 58.715 58.715 58.208 0.507 RESID 106 (Q): CB 28.464 28.464 28.142 0.323 RESID 106 (Q): H 7.581 7.581 7.964 -0.383 RESID 107 (I): N 120.013 120.013 118.788 1.225 RESID 107 (I): HA 3.465 3.465 3.688 -0.223 RESID 107 (I): C 177.586 177.586 177.403 0.183 RESID 107 (I): CA 65.482 65.482 64.247 1.235 RESID 107 (I): CB 39.139 39.139 38.151 0.988 RESID 107 (I): H 7.801 7.801 7.942 -0.141 RESID 108 (I): N 117.686 117.686 120.926 -3.240 RESID 108 (I): HA 3.784 3.784 3.844 -0.060 RESID 108 (I): C 179.171 179.171 178.528 0.643 RESID 108 (I): CA 65.603 65.603 63.076 2.527 RESID 108 (I): CB 38.241 38.241 36.727 1.514 RESID 108 (I): H 8.734 8.734 7.875 0.859 RESID 109 (S): N 114.198 114.198 115.215 -1.017 RESID 109 (S): HA 4.214 4.214 4.006 0.208 RESID 109 (S): C 176.381 176.381 176.104 0.277 RESID 109 (S): CA 61.564 61.564 61.540 0.024 RESID 109 (S): CB 62.831 62.831 62.669 0.162 RESID 109 (S): H 7.881 7.881 8.462 -0.581 RESID 110 (R): N 121.010 121.010 120.517 0.493 RESID 110 (R): HA 4.137 4.137 3.896 0.241 RESID 110 (R): C 178.636 178.636 178.213 0.423 RESID 110 (R): CA 58.376 58.376 58.640 -0.264 RESID 110 (R): CB 29.850 29.850 29.814 0.035 RESID 110 (R): H 7.550 7.550 7.258 0.292 RESID 111 (Y): N 117.243 117.243 115.460 1.783 RESID 111 (Y): HA 4.795 4.795 4.534 0.261 RESID 111 (Y): C 176.218 176.218 177.641 -1.423 RESID 111 (Y): CA 57.574 57.574 59.084 -1.510 RESID 111 (Y): CB 37.492 37.492 37.818 -0.326 RESID 111 (Y): H 7.496 7.496 7.730 -0.234 RESID 112 (K): N 121.040 121.040 120.869 0.171 RESID 112 (K): HA 4.334 4.334 4.152 0.182 RESID 112 (K): C 177.437 177.437 178.365 -0.928 RESID 112 (K): CA 57.630 57.630 58.203 -0.573 RESID 112 (K): CB 32.590 32.590 31.627 0.963 RESID 112 (K): H 7.755 7.755 7.319 0.436 RESID 113 (D): N 120.593 120.593 119.250 1.343 RESID 113 (D): HA 4.637 4.637 4.479 0.158 RESID 113 (D): C 176.587 176.587 177.694 -1.107 RESID 113 (D): CB 41.093 41.093 40.508 0.585 RESID 113 (D): H 8.246 8.246 8.134 0.112 RESID 114 (A): N 123.721 123.721 121.693 2.028 RESID 114 (A): HA 4.349 4.349 4.230 0.119 RESID 114 (A): C 178.004 178.004 178.401 -0.397 RESID 114 (A): CA 52.886 52.886 53.112 -0.226 RESID 114 (A): CB 19.265 19.265 19.196 0.069 RESID 114 (A): H 8.038 8.038 7.725 0.313 N HA C CA CB H RESID 3 (H): ----- -0.143 0.794 1.896 1.975 ----- RESID 4 (S): -0.706 0.580 1.298 -1.256 0.611 -0.036 RESID 5 (G): 0.156 ----- -0.912 0.650 ----- -0.453 RESID 6 (A): 2.104 0.315 0.556 0.381 0.539 0.236 RESID 7 (A): -5.499 0.090 0.720 2.088 2.346 0.568 RESID 8 (I): 8.283 -0.180 1.008 -0.351 -1.746 1.369 RESID 9 (F): 4.905 -0.427 -0.663 -0.062 -3.115 -0.803 RESID 10 (E): 1.469 -0.348 -0.304 -0.840 -1.395 0.073 RESID 11 (K): -4.930 -0.493 0.353 0.729 -1.091 -0.337 RESID 12 (V): 2.395 0.021 0.708 1.775 -0.130 -0.081 RESID 13 (S): -2.255 -0.394 1.078 0.829 -0.484 0.004 RESID 14 (G): 0.566 ----- 0.554 1.846 ----- -1.262 RESID 15 (I): 3.664 0.460 1.342 -0.226 1.611 1.193 RESID 16 (I): -0.963 0.643 -0.477 -0.232 2.321 0.200 RESID 17 (A): -2.992 0.266 2.091 1.141 -0.393 0.371 RESID 18 (I): -0.542 0.137 -1.346 0.002 0.701 0.227 RESID 19 (N): 0.442 0.282 -0.559 -0.925 0.717 0.220 RESID 20 (E): -2.634 0.350 0.417 -1.420 1.299 0.704 RESID 21 (D): 3.877 -0.120 -1.399 0.667 -0.610 0.430 RESID 22 (V): -1.849 0.073 -2.719 -1.981 1.082 -0.440 RESID 23 (S): 0.488 0.027 ----- -6.654 3.279 -0.501 RESID 24 (P): ----- -0.032 -0.730 0.042 3.139 ----- RESID 25 (A): 2.420 0.333 -0.456 -0.272 2.130 -0.043 RESID 26 (E): -6.753 -0.076 -0.429 -0.172 1.059 -0.145 RESID 27 (L): 1.193 0.131 -0.421 -0.168 1.047 -0.444 RESID 28 (T): -3.193 0.228 -0.798 -0.948 1.842 0.154 RESID 29 (W): -2.630 0.403 -0.555 -0.360 1.847 -0.056 RESID 30 (R): -3.876 0.460 -0.962 -0.825 1.980 -1.474 RESID 31 (S): -3.250 0.437 1.108 -0.900 0.587 -0.011 RESID 32 (T): 5.066 -0.270 0.013 1.519 -0.378 0.281 RESID 33 (D): -3.138 0.032 0.042 -0.501 ----- 0.062 RESID 34 (G): 1.807 ----- -0.928 0.416 ----- -0.203 RESID 35 (D): -2.401 -0.259 -0.127 0.547 -1.044 0.041 RESID 36 (K): 1.043 0.186 0.405 -0.060 -0.101 0.008 RESID 37 (V): -0.144 0.196 0.207 0.475 0.848 0.031 RESID 38 (H): 1.791 0.183 0.108 0.158 -0.061 0.702 RESID 39 (T): 4.235 0.177 0.469 0.367 -0.173 0.669 RESID 40 (V): 0.019 -0.330 0.963 -0.005 -1.636 0.274 RESID 41 (V): 1.011 -0.238 2.809 1.944 -0.331 0.108 RESID 42 (L): 2.027 -0.178 -2.367 1.194 -0.137 1.110 RESID 43 (S): -2.005 1.254 0.289 -0.597 -1.447 -1.274 RESID 44 (T): -0.936 0.320 -1.724 -0.725 -0.313 0.007 RESID 45 (I): -3.489 0.148 -2.958 -3.641 -0.092 -0.674 RESID 46 (D): -1.151 0.226 -0.327 -0.923 3.146 0.830 RESID 47 (K): -0.427 0.340 -1.076 -0.870 2.340 0.290 RESID 48 (L): 2.554 0.280 -1.758 -1.207 0.911 0.458 RESID 49 (Q): 1.242 0.886 0.687 -1.616 0.845 0.658 RESID 50 (A): -2.932 1.197 0.991 -0.142 2.244 1.072 RESID 51 (T): -2.031 0.094 ----- -1.104 -0.055 0.111 RESID 52 (P): ----- 0.238 0.694 -0.564 0.447 ----- RESID 53 (A): 3.951 -0.098 -0.940 0.595 -0.702 0.740 RESID 54 (S): -4.503 -0.191 0.363 0.415 -0.417 -0.309 RESID 55 (S): -0.556 -0.002 0.341 -1.127 -0.059 -0.025 RESID 56 (E): 1.789 0.027 1.514 -0.251 -0.281 0.065 RESID 57 (K): 0.172 -0.202 0.075 1.203 0.707 0.428 RESID 58 (M): 0.137 -0.384 -1.232 0.146 2.845 0.074 RESID 59 (M): -1.177 0.876 0.329 -0.348 1.902 -0.817 RESID 60 (L): -3.977 0.773 0.142 -0.557 2.635 -0.077 RESID 61 (R): -0.485 0.040 -0.755 0.432 1.005 0.455 RESID 62 (L): 3.854 0.163 0.208 0.824 -2.499 0.470 RESID 63 (I): -2.587 0.019 0.482 0.532 -1.045 -0.057 RESID 64 (G): 5.179 ----- -0.369 2.030 ----- 1.747 RESID 65 (K): -1.593 0.189 0.179 -0.892 1.707 0.007 RESID 66 (V): -4.106 -0.162 0.674 0.269 -0.069 0.107 RESID 67 (D): 9.056 0.060 2.033 -0.966 -1.518 0.375 RESID 68 (E): 3.127 -0.463 0.115 1.147 -0.951 0.123 RESID 69 (S): 0.189 0.078 0.096 0.123 -0.268 0.371 RESID 70 (K): 0.412 -0.018 1.847 -0.476 ----- -0.100 RESID 71 (K): -1.186 0.072 -0.461 0.763 ----- -0.610 RESID 72 (R): 4.710 0.095 0.983 -0.463 0.115 -0.032 RESID 73 (K): 2.265 0.077 0.563 0.032 0.907 -0.053 RESID 74 (D): 2.105 -0.101 1.963 -1.083 -0.004 0.027 RESID 75 (N): 1.931 0.133 0.957 -0.070 1.686 -0.375 RESID 76 (E): 0.431 -0.157 -0.420 -0.216 ----- -0.192 RESID 77 (G): -0.143 ----- 1.275 0.592 ----- 0.091 RESID 78 (N): 1.373 -0.202 1.000 0.383 -1.594 0.513 RESID 79 (E): -1.824 0.158 0.622 -0.272 1.446 0.100 RESID 80 (V): 5.896 -0.224 1.473 1.294 -1.664 0.130 RESID 81 (V): 6.564 -0.022 ----- 0.429 1.267 0.022 RESID 82 (P): ----- 0.094 -0.607 -0.359 ----- ----- RESID 83 (K): -1.714 0.197 ----- -1.207 ----- -0.052 RESID 84 (P): ----- -0.137 0.568 0.197 -0.142 ----- RESID 85 (Q): 2.449 -0.063 0.055 0.023 1.041 -0.015 RESID 86 (R): -3.834 0.427 -0.520 -0.122 2.185 -0.163 RESID 87 (H): -4.172 0.080 0.028 -0.303 3.175 -0.431 RESID 88 (M): 1.812 0.960 -0.376 -0.508 2.493 0.037 RESID 89 (F): -3.933 -0.403 -1.073 0.903 2.732 -0.136 RESID 90 (S): -3.054 0.781 -0.298 -1.036 0.441 0.059 RESID 91 (F): -2.617 0.157 -0.903 -0.226 2.482 0.632 RESID 92 (N): -3.531 0.365 0.611 -1.488 -0.405 0.355 RESID 93 (N): 0.891 -0.120 -0.957 0.478 0.387 -1.030 RESID 94 (R): 8.029 -0.483 -1.166 0.034 ----- 0.574 RESID 95 (T): -0.537 -0.136 0.363 -0.566 -0.138 -0.253 RESID 96 (V): 0.747 -0.110 0.272 0.475 0.726 -0.690 RESID 97 (M): -2.351 -1.807 -0.454 ----- ----- -0.360 RESID 98 (D): -1.945 -0.047 -0.076 -0.509 -0.702 0.484 RESID 99 (N): 1.900 -0.153 0.861 0.495 -0.114 0.387 RESID 100 (I): -0.231 -0.118 -0.457 -1.913 -1.357 -0.479 RESID 101 (K): 1.076 -0.203 -1.941 -0.032 0.661 0.675 RESID 102 (M): 0.121 -0.247 0.598 0.189 -0.909 0.344 RESID 103 (T): 1.381 -0.354 0.313 -0.448 -1.478 -0.518 RESID 104 (L): -2.480 -0.164 -0.312 -0.466 1.256 -0.230 RESID 105 (Q): 1.755 0.083 0.427 0.179 0.145 0.868 RESID 106 (Q): -0.656 -0.085 0.525 0.507 0.323 -0.383 RESID 107 (I): 1.225 -0.223 0.183 1.235 0.988 -0.141 RESID 108 (I): -3.240 -0.060 0.643 2.527 1.514 0.859 RESID 109 (S): -1.017 0.208 0.277 0.024 0.162 -0.581 RESID 110 (R): 0.493 0.241 0.423 -0.264 0.035 0.292 RESID 111 (Y): 1.783 0.261 -1.423 -1.510 -0.326 -0.234 RESID 112 (K): 0.171 0.182 -0.928 -0.573 0.963 0.436 RESID 113 (D): 1.343 0.158 -1.107 ----- 0.585 0.112 RESID 114 (A): 2.028 0.119 -0.397 -0.226 0.069 0.313 DATA CS_STAT_INFO N RMS: 2.990 ppm Count: 108 Average Difference: -0.118 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 118 Average Difference: -0.069 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 108 Average Difference: -0.018 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 111 Average Difference: 0.099 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 100 Average Difference: -0.471 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 108 Average Difference: -0.070 +/- 0.528 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 114.965 -1.548 RESID 2 (S): HA 4.355 4.355 5.040 -0.685 RESID 2 (S): CA 58.647 58.647 58.803 -0.156 RESID 2 (S): CB 63.504 63.504 63.952 -0.448 RESID 2 (S): H 8.096 8.096 8.214 -0.118 RESID 3 (H): HA 4.677 4.677 4.774 -0.097 RESID 3 (H): C 173.601 173.601 173.617 -0.016 RESID 3 (H): CA 56.229 56.229 55.481 0.748 RESID 3 (H): CB 31.323 31.323 29.171 2.152 RESID 4 (S): N 113.555 113.555 112.608 0.947 RESID 4 (S): HA 5.483 5.483 5.004 0.479 RESID 4 (S): C 173.624 173.624 172.369 1.255 RESID 4 (S): CA 56.904 56.904 58.067 -1.163 RESID 4 (S): CB 65.900 65.900 64.999 0.901 RESID 4 (S): H 7.865 7.865 7.745 0.120 RESID 5 (G): N 107.050 107.050 107.168 -0.118 RESID 5 (G): C 170.915 170.915 171.960 -1.045 RESID 5 (G): CA 45.417 45.417 44.562 0.855 RESID 5 (G): H 8.370 8.370 8.846 -0.476 RESID 6 (A): N 125.347 125.347 123.128 2.219 RESID 6 (A): HA 4.953 4.953 4.693 0.260 RESID 6 (A): C 176.816 176.816 176.369 0.447 RESID 6 (A): CA 52.605 52.605 52.356 0.249 RESID 6 (A): CB 19.373 19.373 19.100 0.273 RESID 6 (A): H 8.671 8.671 8.512 0.159 RESID 7 (A): N 120.077 120.077 126.112 -6.035 RESID 7 (A): HA 4.662 4.662 4.290 0.372 RESID 7 (A): C 176.697 176.697 175.849 0.848 RESID 7 (A): CA 51.668 51.668 49.640 2.028 RESID 7 (A): CB 24.048 24.048 21.715 2.333 RESID 7 (A): H 8.391 8.391 7.982 0.409 RESID 8 (I): N 125.517 125.517 119.045 6.472 RESID 8 (I): HA 4.987 4.987 5.032 -0.045 RESID 8 (I): C 175.327 175.327 174.870 0.457 RESID 8 (I): CA 59.844 59.844 58.002 1.841 RESID 8 (I): CB 39.589 39.589 39.022 0.567 RESID 8 (I): H 9.383 9.383 8.487 0.896 RESID 9 (F): N 128.853 128.853 125.474 3.379 RESID 9 (F): HA 4.317 4.317 4.570 -0.253 RESID 9 (F): C 173.920 173.920 174.819 -0.899 RESID 9 (F): CA 56.118 56.118 55.982 0.136 RESID 9 (F): CB 39.825 39.825 41.436 -1.611 RESID 9 (F): H 8.467 8.467 9.141 -0.674 RESID 10 (E): N 126.396 126.396 127.695 -1.299 RESID 10 (E): HA 3.202 3.202 3.618 -0.416 RESID 10 (E): C 175.226 175.226 175.310 -0.084 RESID 10 (E): CA 56.680 56.680 57.422 -0.742 RESID 10 (E): CB 26.695 26.695 27.798 -1.103 RESID 10 (E): H 8.769 8.769 9.175 -0.406 RESID 11 (K): N 105.585 105.585 111.128 -5.543 RESID 11 (K): HA 3.402 3.402 3.908 -0.506 RESID 11 (K): C 175.596 175.596 175.086 0.510 RESID 11 (K): CA 58.448 58.448 57.696 0.752 RESID 11 (K): CB 30.134 30.134 31.169 -1.035 RESID 11 (K): H 7.931 7.931 8.248 -0.317 RESID 12 (V): N 123.819 123.819 121.827 1.992 RESID 12 (V): HA 4.417 4.417 4.354 0.063 RESID 12 (V): C 175.188 175.188 174.805 0.383 RESID 12 (V): CA 61.685 61.685 60.479 1.206 RESID 12 (V): CB 34.179 34.179 34.243 -0.064 RESID 12 (V): H 7.954 7.954 7.292 0.662 RESID 13 (S): N 121.981 121.981 122.776 -0.795 RESID 13 (S): HA 4.624 4.624 4.633 -0.010 RESID 13 (S): C 175.408 175.408 174.513 0.895 RESID 13 (S): CA 59.766 59.766 58.850 0.916 RESID 13 (S): CB 63.591 63.591 64.349 -0.758 RESID 13 (S): H 8.895 8.895 8.701 0.194 RESID 14 (G): N 113.215 113.215 107.445 5.770 RESID 14 (G): C 172.790 172.790 172.258 0.532 RESID 14 (G): CA 46.537 46.537 45.556 0.981 RESID 14 (G): H 8.287 8.287 8.152 0.135 RESID 15 (I): N 123.244 123.244 119.788 3.456 RESID 15 (I): HA 4.820 4.820 4.438 0.382 RESID 15 (I): C 175.417 175.417 174.143 1.274 RESID 15 (I): CA 59.303 59.303 59.389 -0.086 RESID 15 (I): CB 41.796 41.796 40.163 1.633 RESID 15 (I): H 8.330 8.330 7.942 0.388 RESID 16 (I): N 127.640 127.640 128.835 -1.195 RESID 16 (I): HA 4.967 4.967 4.312 0.655 RESID 16 (I): C 173.248 173.248 173.760 -0.512 RESID 16 (I): CA 59.812 59.812 60.125 -0.313 RESID 16 (I): CB 41.723 41.723 39.137 2.586 RESID 16 (I): H 9.438 9.438 9.290 0.148 RESID 17 (A): N 127.760 127.760 130.835 -3.075 RESID 17 (A): HA 5.105 5.105 5.004 0.101 RESID 17 (A): C 177.510 177.510 175.558 1.952 RESID 17 (A): CA 51.445 51.445 50.289 1.156 RESID 17 (A): CB 22.161 22.161 22.737 -0.576 RESID 17 (A): H 8.968 8.968 8.543 0.425 RESID 18 (I): N 122.269 122.269 122.406 -0.137 RESID 18 (I): HA 4.591 4.591 4.469 0.122 RESID 18 (I): C 174.334 174.334 175.898 -1.564 RESID 18 (I): CA 60.656 60.656 60.556 0.100 RESID 18 (I): CB 39.064 39.064 38.594 0.470 RESID 18 (I): H 8.665 8.665 8.597 0.068 RESID 19 (N): N 127.568 127.568 127.192 0.376 RESID 19 (N): HA 5.080 5.080 4.801 0.279 RESID 19 (N): C 174.784 174.784 175.232 -0.448 RESID 19 (N): CA 51.638 51.638 52.990 -1.352 RESID 19 (N): CB 39.591 39.591 39.019 0.572 RESID 19 (N): H 9.378 9.378 9.215 0.163 RESID 20 (E): N 121.587 121.587 123.943 -2.356 RESID 20 (E): HA 4.703 4.703 4.385 0.318 RESID 20 (E): C 176.152 176.152 175.711 0.441 RESID 20 (E): CA 55.891 55.891 57.103 -1.212 RESID 20 (E): CB 30.867 30.867 29.829 1.038 RESID 20 (E): H 9.046 9.046 7.984 1.062 RESID 21 (D): N 121.077 121.077 117.442 3.635 RESID 21 (D): HA 4.619 4.619 4.788 -0.169 RESID 21 (D): C 175.688 175.688 176.618 -0.930 RESID 21 (D): CA 55.512 55.512 54.090 1.422 RESID 21 (D): CB 40.476 40.476 41.576 -1.100 RESID 21 (D): H 8.724 8.724 8.242 0.482 RESID 22 (V): N 113.035 113.035 117.040 -4.005 RESID 22 (V): HA 4.318 4.318 4.425 -0.107 RESID 22 (V): C 173.445 173.445 176.251 -2.806 RESID 22 (V): CA 59.049 59.049 59.716 -0.667 RESID 22 (V): CB 34.022 34.022 33.233 0.788 RESID 22 (V): H 6.844 6.844 7.277 -0.433 RESID 23 (S): N 114.945 114.945 114.514 0.431 RESID 23 (S): HA 4.735 4.735 4.458 0.277 RESID 23 (S): CA 53.765 53.765 60.096 -6.330 RESID 23 (S): CB 64.743 64.743 61.440 3.303 RESID 23 (S): H 8.046 8.046 8.540 -0.494 RESID 24 (P): HA 4.768 4.768 4.648 0.120 RESID 24 (P): C 174.807 174.807 175.816 -1.009 RESID 24 (P): CA 62.760 62.760 62.071 0.689 RESID 24 (P): CB 34.741 34.741 31.878 2.864 RESID 25 (A): N 120.415 120.415 128.935 -8.520 RESID 25 (A): HA 4.515 4.515 4.384 0.131 RESID 25 (A): C 175.790 175.790 176.994 -1.204 RESID 25 (A): CA 52.533 52.533 52.815 -0.282 RESID 25 (A): CB 20.582 20.582 19.231 1.351 RESID 25 (A): H 7.979 7.979 8.555 -0.576 RESID 26 (E): N 115.395 115.395 123.037 -7.642 RESID 26 (E): HA 5.039 5.039 5.182 -0.143 RESID 26 (E): C 174.619 174.619 175.109 -0.490 RESID 26 (E): CA 54.029 54.029 54.044 -0.015 RESID 26 (E): CB 34.616 34.616 33.521 1.095 RESID 26 (E): H 7.851 7.851 8.107 -0.256 RESID 27 (L): N 124.661 124.661 123.350 1.311 RESID 27 (L): HA 5.026 5.026 4.939 0.087 RESID 27 (L): C 174.740 174.740 175.219 -0.479 RESID 27 (L): CA 53.781 53.781 53.912 -0.131 RESID 27 (L): CB 45.609 45.609 44.583 1.026 RESID 27 (L): H 8.898 8.898 9.359 -0.461 RESID 28 (T): N 121.731 121.731 124.806 -3.075 RESID 28 (T): HA 5.207 5.207 5.083 0.124 RESID 28 (T): C 172.661 172.661 173.729 -1.068 RESID 28 (T): CA 61.178 61.178 62.653 -1.475 RESID 28 (T): CB 71.422 71.422 69.202 2.220 RESID 28 (T): H 9.283 9.283 9.281 0.002 RESID 29 (W): N 128.950 128.950 131.521 -2.571 RESID 29 (W): HA 5.431 5.431 5.130 0.301 RESID 29 (W): C 173.939 173.939 174.529 -0.590 RESID 29 (W): CA 55.782 55.782 56.035 -0.253 RESID 29 (W): CB 32.177 32.177 30.501 1.676 RESID 29 (W): H 9.399 9.399 9.492 -0.093 RESID 30 (R): N 126.402 126.402 130.479 -4.077 RESID 30 (R): HA 4.829 4.829 4.336 0.493 RESID 30 (R): C 174.751 174.751 175.871 -1.120 RESID 30 (R): CA 53.389 53.389 54.345 -0.956 RESID 30 (R): CB 33.818 33.818 32.029 1.789 RESID 30 (R): H 7.613 7.613 9.177 -1.564 RESID 31 (S): N 118.353 118.353 120.515 -2.162 RESID 31 (S): HA 4.138 4.138 3.698 0.440 RESID 31 (S): C 176.426 176.426 175.290 1.136 RESID 31 (S): CA 58.013 58.013 58.772 -0.759 RESID 31 (S): CB 64.081 64.081 63.520 0.561 RESID 31 (S): H 8.086 8.086 8.203 -0.117 RESID 32 (T): N 119.213 119.213 117.047 2.166 RESID 32 (T): HA 3.856 3.856 4.163 -0.307 RESID 32 (T): C 175.664 175.664 175.454 0.210 RESID 32 (T): CA 66.142 66.142 64.388 1.754 RESID 32 (T): CB 68.446 68.446 69.017 -0.571 RESID 32 (T): H 8.556 8.556 8.338 0.218 RESID 33 (D): N 117.260 117.260 120.417 -3.157 RESID 33 (D): HA 4.627 4.627 4.629 -0.002 RESID 33 (D): C 177.098 177.098 177.072 0.026 RESID 33 (D): CA 54.367 54.367 54.876 -0.509 RESID 33 (D): H 8.236 8.236 7.901 0.335 RESID 34 (G): N 109.136 109.136 107.937 1.199 RESID 34 (G): C 173.778 173.778 174.510 -0.732 RESID 34 (G): CA 45.399 45.399 44.993 0.406 RESID 34 (G): H 7.935 7.935 7.946 -0.011 RESID 35 (D): N 117.913 117.913 119.949 -2.036 RESID 35 (D): HA 4.530 4.530 4.616 -0.086 RESID 35 (D): C 175.403 175.403 175.146 0.257 RESID 35 (D): CA 54.811 54.811 54.952 -0.141 RESID 35 (D): CB 41.042 41.042 41.737 -0.695 RESID 35 (D): H 8.271 8.271 8.009 0.262 RESID 36 (K): N 120.335 120.335 118.681 1.654 RESID 36 (K): HA 4.907 4.907 4.752 0.155 RESID 36 (K): C 174.651 174.651 174.202 0.449 RESID 36 (K): CA 55.407 55.407 55.270 0.137 RESID 36 (K): CB 35.834 35.834 35.938 -0.104 RESID 36 (K): H 7.769 7.769 7.796 -0.027 RESID 37 (V): N 121.484 121.484 122.219 -0.735 RESID 37 (V): HA 5.315 5.315 5.199 0.116 RESID 37 (V): C 175.069 175.069 175.236 -0.167 RESID 37 (V): CA 60.098 60.098 59.812 0.286 RESID 37 (V): CB 36.058 36.058 35.377 0.681 RESID 37 (V): H 8.582 8.582 8.604 -0.022 RESID 38 (H): N 125.660 125.660 124.225 1.435 RESID 38 (H): HA 5.084 5.084 4.915 0.169 RESID 38 (H): C 173.268 173.268 173.207 0.061 RESID 38 (H): CA 56.068 56.068 56.094 -0.026 RESID 38 (H): CB 34.088 34.088 34.007 0.081 RESID 38 (H): H 9.621 9.621 9.006 0.615 RESID 39 (T): N 124.752 124.752 120.552 4.200 RESID 39 (T): HA 5.139 5.139 5.193 -0.054 RESID 39 (T): C 173.208 173.208 173.051 0.157 RESID 39 (T): CA 61.518 61.518 61.362 0.156 RESID 39 (T): CB 70.665 70.665 70.941 -0.276 RESID 39 (T): H 8.527 8.527 7.990 0.537 RESID 40 (V): N 126.002 126.002 126.148 -0.146 RESID 40 (V): HA 3.924 3.924 4.271 -0.347 RESID 40 (V): C 174.731 174.731 174.398 0.333 RESID 40 (V): CA 60.350 60.350 60.279 0.070 RESID 40 (V): CB 34.365 34.365 35.952 -1.587 RESID 40 (V): H 9.388 9.388 9.215 0.173 RESID 41 (V): N 129.872 129.872 127.859 2.013 RESID 41 (V): HA 3.984 3.984 4.254 -0.270 RESID 41 (V): C 179.410 179.410 176.324 3.086 RESID 41 (V): CA 63.616 63.616 62.016 1.600 RESID 41 (V): CB 30.988 30.988 30.743 0.245 RESID 41 (V): H 9.054 9.054 8.872 0.182 RESID 42 (L): N 130.076 130.076 128.909 1.167 RESID 42 (L): HA 3.954 3.954 4.091 -0.137 RESID 42 (L): C 176.121 176.121 178.320 -2.199 RESID 42 (L): CA 58.622 58.622 57.377 1.245 RESID 42 (L): CB 40.823 40.823 40.468 0.355 RESID 42 (L): H 9.193 9.193 8.330 0.863 RESID 43 (S): N 109.703 109.703 111.741 -2.038 RESID 43 (S): HA 3.944 3.944 2.169 1.775 RESID 43 (S): C 175.455 175.455 175.208 0.247 RESID 43 (S): CA 59.442 59.442 59.830 -0.388 RESID 43 (S): CB 61.299 61.299 62.839 -1.540 RESID 43 (S): H 6.961 6.961 8.265 -1.304 RESID 44 (T): N 110.409 110.409 111.823 -1.414 RESID 44 (T): HA 4.519 4.519 4.267 0.252 RESID 44 (T): C 173.493 173.493 174.699 -1.206 RESID 44 (T): CA 62.076 62.076 62.731 -0.655 RESID 44 (T): CB 69.788 69.788 70.570 -0.782 RESID 44 (T): H 7.657 7.657 7.693 -0.036 RESID 45 (I): N 120.972 120.972 124.075 -3.103 RESID 45 (I): HA 4.325 4.325 4.027 0.298 RESID 45 (I): C 173.882 173.882 176.451 -2.569 RESID 45 (I): CA 58.040 58.040 61.724 -3.683 RESID 45 (I): CB 36.500 36.500 36.148 0.352 RESID 45 (I): H 7.089 7.089 7.768 -0.679 RESID 46 (D): N 126.759 126.759 128.609 -1.850 RESID 46 (D): HA 4.662 4.662 4.389 0.273 RESID 46 (D): C 175.424 175.424 176.046 -0.622 RESID 46 (D): CA 55.017 55.017 56.215 -1.198 RESID 46 (D): CB 44.583 44.583 41.902 2.681 RESID 46 (D): H 9.372 9.372 8.544 0.828 RESID 47 (K): N 111.663 111.663 114.454 -2.791 RESID 47 (K): HA 4.753 4.753 4.568 0.185 RESID 47 (K): C 172.574 172.574 174.061 -1.487 RESID 47 (K): CA 54.615 54.615 55.025 -0.410 RESID 47 (K): CB 36.196 36.196 35.520 0.676 RESID 47 (K): H 7.522 7.522 7.495 0.027 RESID 48 (L): N 123.295 123.295 120.898 2.397 RESID 48 (L): HA 5.143 5.143 4.815 0.328 RESID 48 (L): C 174.770 174.770 175.883 -1.113 RESID 48 (L): CA 52.936 52.936 53.747 -0.811 RESID 48 (L): CB 45.580 45.580 45.093 0.487 RESID 48 (L): H 8.938 8.938 8.370 0.568 RESID 49 (Q): N 120.979 120.979 121.143 -0.164 RESID 49 (Q): HA 5.512 5.512 4.639 0.873 RESID 49 (Q): C 174.626 174.626 174.011 0.615 RESID 49 (Q): CA 53.631 53.631 54.856 -1.225 RESID 49 (Q): CB 34.089 34.089 33.214 0.875 RESID 49 (Q): H 9.246 9.246 8.660 0.586 RESID 50 (A): N 122.440 122.440 125.185 -2.745 RESID 50 (A): HA 5.808 5.808 4.668 1.140 RESID 50 (A): C 177.277 177.277 176.279 0.998 RESID 50 (A): CA 50.621 50.621 51.154 -0.533 RESID 50 (A): CB 24.523 24.523 22.142 2.381 RESID 50 (A): H 9.365 9.365 8.362 1.003 RESID 51 (T): N 114.289 114.289 116.449 -2.160 RESID 51 (T): HA 4.615 4.615 4.563 0.052 RESID 51 (T): CA 59.197 59.197 58.864 0.333 RESID 51 (T): CB 67.937 67.937 68.212 -0.275 RESID 51 (T): H 8.368 8.368 8.311 0.057 RESID 52 (P): HA 4.531 4.531 4.279 0.252 RESID 52 (P): C 178.380 178.380 177.955 0.425 RESID 52 (P): CA 62.375 62.375 62.818 -0.443 RESID 52 (P): CB 32.640 32.640 32.030 0.610 RESID 53 (A): N 126.235 126.235 122.805 3.430 RESID 53 (A): HA 4.030 4.030 4.107 -0.077 RESID 53 (A): C 177.700 177.700 178.323 -0.623 RESID 53 (A): CA 54.795 54.795 54.181 0.614 RESID 53 (A): CB 18.019 18.019 18.698 -0.679 RESID 53 (A): H 9.122 9.122 8.452 0.670 RESID 54 (S): N 107.216 107.216 110.996 -3.780 RESID 54 (S): HA 4.238 4.238 4.303 -0.065 RESID 54 (S): C 174.957 174.957 175.119 -0.162 RESID 54 (S): CA 58.260 58.260 59.189 -0.929 RESID 54 (S): CB 63.120 63.120 63.221 -0.101 RESID 54 (S): H 7.620 7.620 7.958 -0.338 RESID 55 (S): N 117.523 117.523 117.281 0.242 RESID 55 (S): HA 4.469 4.469 4.499 -0.030 RESID 55 (S): C 174.952 174.952 174.543 0.409 RESID 55 (S): CA 57.500 57.500 57.455 0.045 RESID 55 (S): CB 63.801 63.801 64.269 -0.468 RESID 55 (S): H 7.676 7.676 7.665 0.011 RESID 56 (E): N 124.557 124.557 126.042 -1.485 RESID 56 (E): HA 4.179 4.179 4.104 0.075 RESID 56 (E): C 177.924 177.924 176.748 1.176 RESID 56 (E): CA 57.661 57.661 58.146 -0.485 RESID 56 (E): CB 29.829 29.829 29.943 -0.114 RESID 56 (E): H 8.844 8.844 8.801 0.043 RESID 57 (K): N 119.220 119.220 118.067 1.153 RESID 57 (K): HA 4.296 4.296 4.437 -0.141 RESID 57 (K): C 175.667 175.667 175.780 -0.113 RESID 57 (K): CA 55.855 55.855 54.734 1.121 RESID 57 (K): CB 33.855 33.855 33.662 0.193 RESID 57 (K): H 8.259 8.259 7.564 0.695 RESID 58 (M): N 123.270 123.270 120.083 3.187 RESID 58 (M): HA 4.288 4.288 4.813 -0.525 RESID 58 (M): C 174.107 174.107 175.029 -0.922 RESID 58 (M): CA 55.067 55.067 54.751 0.316 RESID 58 (M): CB 35.381 35.381 33.781 1.600 RESID 58 (M): H 8.811 8.811 8.610 0.201 RESID 59 (M): N 120.490 120.490 121.685 -1.195 RESID 59 (M): HA 5.873 5.873 5.021 0.852 RESID 59 (M): C 174.459 174.459 174.208 0.251 RESID 59 (M): CA 54.903 54.903 55.270 -0.367 RESID 59 (M): CB 39.231 39.231 36.459 2.772 RESID 59 (M): H 8.395 8.395 9.397 -1.002 RESID 60 (L): N 118.105 118.105 122.752 -4.647 RESID 60 (L): HA 5.664 5.664 4.955 0.709 RESID 60 (L): C 175.664 175.664 175.731 -0.067 RESID 60 (L): CA 53.128 53.128 54.001 -0.873 RESID 60 (L): CB 47.435 47.435 44.802 2.633 RESID 60 (L): H 9.103 9.103 9.353 -0.250 RESID 61 (R): N 120.757 120.757 121.576 -0.819 RESID 61 (R): HA 5.458 5.458 5.348 0.110 RESID 61 (R): C 173.515 173.515 174.316 -0.801 RESID 61 (R): CA 54.724 54.724 54.487 0.237 RESID 61 (R): CB 35.132 35.132 34.006 1.126 RESID 61 (R): H 9.287 9.287 8.476 0.811 RESID 62 (L): N 127.139 127.139 123.245 3.894 RESID 62 (L): HA 5.029 5.029 4.821 0.208 RESID 62 (L): C 175.440 175.440 175.198 0.242 RESID 62 (L): CA 54.400 54.400 53.520 0.880 RESID 62 (L): CB 43.103 43.103 45.443 -2.340 RESID 62 (L): H 9.307 9.307 8.624 0.683 RESID 63 (I): N 123.292 123.292 126.057 -2.765 RESID 63 (I): HA 4.588 4.588 4.562 0.026 RESID 63 (I): C 176.319 176.319 176.286 0.033 RESID 63 (I): CA 59.387 59.387 59.017 0.370 RESID 63 (I): CB 38.121 38.121 38.215 -0.095 RESID 63 (I): H 8.891 8.891 8.619 0.272 RESID 64 (G): N 115.565 115.565 114.690 0.875 RESID 64 (G): C 172.551 172.551 172.809 -0.258 RESID 64 (G): CA 45.429 45.429 43.549 1.880 RESID 64 (G): H 9.356 9.356 8.293 1.063 RESID 65 (K): N 119.442 119.442 119.398 0.044 RESID 65 (K): HA 4.295 4.295 4.256 0.039 RESID 65 (K): C 176.205 176.205 177.128 -0.923 RESID 65 (K): CA 56.588 56.588 56.887 -0.299 RESID 65 (K): CB 34.353 34.353 33.114 1.240 RESID 65 (K): H 8.361 8.361 8.339 0.022 RESID 66 (V): N 122.131 122.131 125.165 -3.034 RESID 66 (V): HA 4.086 4.086 4.182 -0.096 RESID 66 (V): C 175.265 175.265 174.574 0.691 RESID 66 (V): CA 62.063 62.063 62.402 -0.339 RESID 66 (V): CB 33.264 33.264 33.173 0.091 RESID 66 (V): H 8.637 8.637 8.215 0.422 RESID 67 (D): N 125.510 125.510 118.378 7.132 RESID 67 (D): HA 4.727 4.727 4.679 0.048 RESID 67 (D): C 176.708 176.708 175.819 0.889 RESID 67 (D): CA 53.140 53.140 54.137 -0.997 RESID 67 (D): CB 40.930 40.930 41.865 -0.935 RESID 67 (D): H 8.460 8.460 8.007 0.453 RESID 68 (E): N 124.449 124.449 122.328 2.121 RESID 68 (E): HA 4.088 4.088 4.134 -0.046 RESID 68 (E): C 177.451 177.451 177.043 0.408 RESID 68 (E): CA 57.855 57.855 57.989 -0.134 RESID 68 (E): CB 29.677 29.677 29.766 -0.089 RESID 68 (E): H 8.752 8.752 8.607 0.145 RESID 69 (S): N 115.515 115.515 112.686 2.829 RESID 69 (S): HA 4.329 4.329 4.555 -0.226 RESID 69 (S): C 175.277 175.277 174.122 1.155 RESID 69 (S): CA 60.139 60.139 58.656 1.483 RESID 69 (S): CB 63.223 63.223 62.866 0.357 RESID 69 (S): H 8.497 8.497 7.857 0.640 RESID 70 (K): N 121.733 121.733 118.969 2.764 RESID 70 (K): HA 4.410 4.410 4.433 -0.023 RESID 70 (K): C 177.124 177.124 175.873 1.251 RESID 70 (K): CA 55.324 55.324 54.948 0.376 RESID 70 (K): H 7.689 7.689 7.343 0.346 RESID 71 (K): N 121.012 121.012 120.244 0.768 RESID 71 (K): HA 4.407 4.407 4.205 0.202 RESID 71 (K): C 176.175 176.175 176.922 -0.747 RESID 71 (K): CA 56.612 56.612 57.290 -0.678 RESID 71 (K): H 7.750 7.750 7.954 -0.204 RESID 72 (R): N 122.064 122.064 120.530 1.534 RESID 72 (R): HA 4.601 4.601 4.647 -0.046 RESID 72 (R): C 175.228 175.228 174.446 0.782 RESID 72 (R): CA 54.929 54.929 55.336 -0.407 RESID 72 (R): CB 32.325 32.325 32.104 0.221 RESID 72 (R): H 8.420 8.420 8.309 0.111 RESID 73 (K): N 121.217 121.217 118.272 2.945 RESID 73 (K): HA 4.933 4.933 4.900 0.033 RESID 73 (K): C 177.010 177.010 176.113 0.897 RESID 73 (K): CA 55.205 55.205 55.229 -0.024 RESID 73 (K): CB 34.680 34.680 33.850 0.830 RESID 73 (K): H 8.401 8.401 8.391 0.010 RESID 74 (D): N 122.025 122.025 119.801 2.224 RESID 74 (D): HA 4.710 4.710 4.715 -0.005 RESID 74 (D): C 177.475 177.475 176.203 1.272 RESID 74 (D): CA 52.756 52.756 53.541 -0.784 RESID 74 (D): CB 41.022 41.022 41.746 -0.724 RESID 74 (D): H 8.582 8.582 8.430 0.152 RESID 75 (N): N 116.228 116.228 116.991 -0.763 RESID 75 (N): HA 4.536 4.536 4.442 0.094 RESID 75 (N): C 175.999 175.999 175.038 0.961 RESID 75 (N): CA 54.853 54.853 54.934 -0.081 RESID 75 (N): CB 38.132 38.132 37.428 0.704 RESID 75 (N): H 8.433 8.433 8.657 -0.224 RESID 76 (E): N 118.958 118.958 118.526 0.432 RESID 76 (E): HA 4.381 4.381 4.493 -0.112 RESID 76 (E): C 176.556 176.556 176.655 -0.099 RESID 76 (E): CA 56.163 56.163 56.413 -0.251 RESID 76 (E): H 8.162 8.162 8.405 -0.243 RESID 77 (G): N 108.062 108.062 108.130 -0.068 RESID 77 (G): C 174.247 174.247 172.858 1.389 RESID 77 (G): CA 45.210 45.210 44.724 0.486 RESID 77 (G): H 8.106 8.106 8.102 0.004 RESID 78 (N): N 119.929 119.929 118.030 1.899 RESID 78 (N): HA 4.746 4.746 4.840 -0.094 RESID 78 (N): C 175.035 175.035 173.934 1.101 RESID 78 (N): CA 52.795 52.795 51.902 0.893 RESID 78 (N): CB 38.945 38.945 40.253 -1.308 RESID 78 (N): H 8.569 8.569 8.212 0.357 RESID 79 (E): N 121.658 121.658 126.320 -4.662 RESID 79 (E): HA 4.481 4.481 4.182 0.299 RESID 79 (E): C 176.302 176.302 176.067 0.235 RESID 79 (E): CA 56.662 56.662 57.620 -0.958 RESID 79 (E): CB 30.643 30.643 29.461 1.182 RESID 79 (E): H 8.691 8.691 8.757 -0.066 RESID 80 (V): N 123.997 123.997 121.680 2.317 RESID 80 (V): HA 4.255 4.255 4.637 -0.382 RESID 80 (V): C 175.544 175.544 174.288 1.256 RESID 80 (V): CA 61.293 61.293 59.978 1.315 RESID 80 (V): CB 33.543 33.543 35.159 -1.616 RESID 80 (V): H 8.581 8.581 9.076 -0.495 RESID 81 (V): N 126.545 126.545 118.448 8.097 RESID 81 (V): HA 4.426 4.426 4.415 0.011 RESID 81 (V): CA 59.551 59.551 58.872 0.679 RESID 81 (V): CB 32.894 32.894 32.954 -0.060 RESID 81 (V): H 8.407 8.407 8.183 0.224 RESID 82 (P): HA 4.432 4.432 4.350 0.082 RESID 82 (P): C 176.036 176.036 176.077 -0.041 RESID 82 (P): CA 62.565 62.565 62.862 -0.297 RESID 83 (K): N 121.727 121.727 123.600 -1.873 RESID 83 (K): HA 4.551 4.551 4.165 0.386 RESID 83 (K): CA 53.779 53.779 55.156 -1.377 RESID 83 (K): H 8.316 8.316 8.329 -0.013 RESID 84 (P): HA 4.293 4.293 4.397 -0.104 RESID 84 (P): C 176.883 176.883 176.453 0.430 RESID 84 (P): CA 62.476 62.476 62.251 0.225 RESID 84 (P): CB 32.441 32.441 32.689 -0.248 RESID 85 (Q): N 121.423 121.423 119.199 2.224 RESID 85 (Q): HA 4.145 4.145 4.132 0.013 RESID 85 (Q): C 175.026 175.026 174.946 0.080 RESID 85 (Q): CA 56.041 56.041 56.397 -0.356 RESID 85 (Q): CB 29.809 29.809 28.799 1.010 RESID 85 (Q): H 8.471 8.471 8.480 -0.009 RESID 86 (R): N 120.972 120.972 125.014 -4.042 RESID 86 (R): HA 5.187 5.187 4.907 0.280 RESID 86 (R): C 175.091 175.091 175.646 -0.555 RESID 86 (R): CA 54.392 54.392 54.875 -0.483 RESID 86 (R): CB 33.428 33.428 31.453 1.975 RESID 86 (R): H 8.265 8.265 8.486 -0.221 RESID 87 (H): N 120.390 120.390 124.920 -4.530 RESID 87 (H): HA 4.745 4.745 4.547 0.198 RESID 87 (H): C 173.730 173.730 173.725 0.005 RESID 87 (H): CA 54.207 54.207 54.605 -0.398 RESID 87 (H): CB 33.597 33.597 30.234 3.363 RESID 87 (H): H 8.590 8.590 8.910 -0.320 RESID 88 (M): N 126.611 126.611 125.361 1.250 RESID 88 (M): HA 5.320 5.320 4.368 0.952 RESID 88 (M): C 173.520 173.520 173.834 -0.314 RESID 88 (M): CA 54.782 54.782 55.334 -0.552 RESID 88 (M): CB 35.451 35.451 32.943 2.509 RESID 88 (M): H 8.716 8.716 8.613 0.103 RESID 89 (F): N 122.328 122.328 125.445 -3.117 RESID 89 (F): HA 5.210 5.210 5.434 -0.224 RESID 89 (F): C 174.448 174.448 175.072 -0.624 RESID 89 (F): CA 56.452 56.452 55.798 0.654 RESID 89 (F): CB 44.088 44.088 41.927 2.161 RESID 89 (F): H 8.989 8.989 9.011 -0.022 RESID 90 (S): N 116.094 116.094 116.991 -0.897 RESID 90 (S): HA 5.681 5.681 4.949 0.732 RESID 90 (S): C 173.094 173.094 173.199 -0.105 RESID 90 (S): CA 56.645 56.645 56.760 -0.115 RESID 90 (S): CB 64.824 64.824 64.460 0.364 RESID 90 (S): H 8.680 8.680 8.760 -0.080 RESID 91 (F): N 120.812 120.812 125.270 -4.458 RESID 91 (F): HA 4.894 4.894 4.851 0.043 RESID 91 (F): C 174.500 174.500 175.318 -0.818 RESID 91 (F): CA 57.402 57.402 57.838 -0.436 RESID 91 (F): CB 43.327 43.327 42.207 1.120 RESID 91 (F): H 9.050 9.050 8.310 0.740 RESID 92 (N): N 115.876 115.876 118.146 -2.270 RESID 92 (N): HA 5.102 5.102 4.782 0.321 RESID 92 (N): C 174.901 174.901 174.471 0.430 RESID 92 (N): CA 52.207 52.207 53.641 -1.434 RESID 92 (N): CB 39.864 39.864 40.181 -0.317 RESID 92 (N): H 9.135 9.135 8.743 0.392 RESID 93 (N): N 118.335 118.335 117.563 0.772 RESID 93 (N): HA 4.901 4.901 5.055 -0.154 RESID 93 (N): C 174.579 174.579 175.460 -0.881 RESID 93 (N): CA 53.028 53.028 52.102 0.926 RESID 93 (N): CB 41.802 41.802 40.734 1.067 RESID 93 (N): H 7.271 7.271 8.180 -0.909 RESID 94 (R): N 129.027 129.027 121.030 7.997 RESID 94 (R): HA 3.865 3.865 4.399 -0.534 RESID 94 (R): C 176.782 176.782 177.425 -0.643 RESID 94 (R): CA 59.051 59.051 58.827 0.224 RESID 94 (R): H 9.334 9.334 8.837 0.497 RESID 95 (T): N 115.756 115.756 116.013 -0.257 RESID 95 (T): HA 4.028 4.028 4.099 -0.071 RESID 95 (T): C 176.742 176.742 176.512 0.230 RESID 95 (T): CA 66.325 66.325 65.197 1.128 RESID 95 (T): CB 68.281 68.281 68.494 -0.213 RESID 95 (T): H 8.000 8.000 8.000 -0.000 RESID 96 (V): N 121.852 121.852 121.855 -0.003 RESID 96 (V): HA 3.796 3.796 3.822 -0.026 RESID 96 (V): C 177.587 177.587 177.311 0.276 RESID 96 (V): CA 65.958 65.958 66.499 -0.541 RESID 96 (V): CB 32.027 32.027 31.672 0.354 RESID 96 (V): H 7.609 7.609 8.292 -0.683 RESID 97 (M): N 117.469 117.469 116.249 1.220 RESID 97 (M): HA 2.337 2.337 3.604 -1.267 RESID 97 (M): C 177.257 177.257 177.746 -0.489 RESID 97 (M): H 7.337 7.337 7.684 -0.347 RESID 98 (D): N 118.162 118.162 120.982 -2.820 RESID 98 (D): HA 4.316 4.316 4.273 0.043 RESID 98 (D): C 178.771 178.771 178.854 -0.083 RESID 98 (D): CA 57.554 57.554 58.352 -0.798 RESID 98 (D): CB 39.779 39.779 40.343 -0.564 RESID 98 (D): H 8.729 8.729 7.921 0.808 RESID 99 (N): N 120.303 120.303 118.198 2.105 RESID 99 (N): HA 4.469 4.469 4.428 0.041 RESID 99 (N): C 178.220 178.220 177.276 0.944 RESID 99 (N): CA 56.094 56.094 56.528 -0.434 RESID 99 (N): CB 38.372 38.372 38.841 -0.469 RESID 99 (N): H 8.104 8.104 7.763 0.341 RESID 100 (I): N 121.160 121.160 120.891 0.269 RESID 100 (I): HA 3.646 3.646 3.689 -0.043 RESID 100 (I): C 177.361 177.361 177.756 -0.395 RESID 100 (I): CA 62.746 62.746 63.967 -1.221 RESID 100 (I): CB 35.702 35.702 36.702 -1.000 RESID 100 (I): H 8.020 8.020 7.739 0.281 RESID 101 (K): N 120.747 120.747 120.434 0.313 RESID 101 (K): HA 3.684 3.684 3.806 -0.122 RESID 101 (K): C 177.127 177.127 179.194 -2.067 RESID 101 (K): CA 60.160 60.160 60.110 0.050 RESID 101 (K): CB 32.997 32.997 32.426 0.571 RESID 101 (K): H 8.907 8.907 8.209 0.698 RESID 102 (M): N 116.126 116.126 114.892 1.234 RESID 102 (M): HA 4.245 4.245 4.457 -0.212 RESID 102 (M): C 178.941 178.941 178.395 0.546 RESID 102 (M): CA 58.367 58.367 58.552 -0.185 RESID 102 (M): CB 32.055 32.055 32.668 -0.613 RESID 102 (M): H 8.002 8.002 7.710 0.292 RESID 103 (T): N 117.988 117.988 117.748 0.240 RESID 103 (T): HA 3.861 3.861 3.893 -0.032 RESID 103 (T): C 176.493 176.493 176.713 -0.220 RESID 103 (T): CA 66.168 66.168 65.675 0.493 RESID 103 (T): CB 67.923 67.923 68.265 -0.342 RESID 103 (T): H 7.694 7.694 8.398 -0.704 RESID 104 (L): N 119.248 119.248 121.015 -1.767 RESID 104 (L): HA 3.880 3.880 3.958 -0.078 RESID 104 (L): C 178.072 178.072 178.299 -0.227 RESID 104 (L): CA 58.046 58.046 58.779 -0.733 RESID 104 (L): CB 42.894 42.894 41.320 1.574 RESID 104 (L): H 8.530 8.530 8.726 -0.196 RESID 105 (Q): N 119.071 119.071 117.145 1.926 RESID 105 (Q): HA 3.968 3.968 3.819 0.149 RESID 105 (Q): C 178.675 178.675 178.145 0.530 RESID 105 (Q): CA 59.073 59.073 58.806 0.268 RESID 105 (Q): CB 27.968 27.968 27.714 0.254 RESID 105 (Q): H 8.623 8.623 7.793 0.830 RESID 106 (Q): N 117.946 117.946 118.882 -0.936 RESID 106 (Q): HA 4.039 4.039 4.096 -0.057 RESID 106 (Q): C 178.677 178.677 178.136 0.541 RESID 106 (Q): CA 58.715 58.715 58.167 0.548 RESID 106 (Q): CB 28.464 28.464 28.368 0.096 RESID 106 (Q): H 7.581 7.581 7.685 -0.104 RESID 107 (I): N 120.013 120.013 118.878 1.135 RESID 107 (I): HA 3.465 3.465 3.737 -0.272 RESID 107 (I): C 177.586 177.586 177.623 -0.037 RESID 107 (I): CA 65.482 65.482 64.079 1.403 RESID 107 (I): CB 39.139 39.139 38.561 0.578 RESID 107 (I): H 7.801 7.801 7.933 -0.132 RESID 108 (I): N 117.686 117.686 121.631 -3.945 RESID 108 (I): HA 3.784 3.784 3.893 -0.109 RESID 108 (I): C 179.171 179.171 178.531 0.640 RESID 108 (I): CA 65.603 65.603 65.708 -0.105 RESID 108 (I): CB 38.241 38.241 37.873 0.368 RESID 108 (I): H 8.734 8.734 8.290 0.444 RESID 109 (S): N 114.198 114.198 114.421 -0.223 RESID 109 (S): HA 4.214 4.214 4.090 0.124 RESID 109 (S): C 176.381 176.381 176.175 0.206 RESID 109 (S): CA 61.564 61.564 61.288 0.276 RESID 109 (S): CB 62.831 62.831 62.936 -0.105 RESID 109 (S): H 7.881 7.881 8.452 -0.571 RESID 110 (R): N 121.010 121.010 120.611 0.399 RESID 110 (R): HA 4.137 4.137 3.912 0.225 RESID 110 (R): C 178.636 178.636 178.521 0.115 RESID 110 (R): CA 58.376 58.376 59.008 -0.632 RESID 110 (R): CB 29.850 29.850 29.144 0.706 RESID 110 (R): H 7.550 7.550 7.657 -0.107 RESID 111 (Y): N 117.243 117.243 117.984 -0.741 RESID 111 (Y): HA 4.795 4.795 4.334 0.461 RESID 111 (Y): C 176.218 176.218 178.113 -1.895 RESID 111 (Y): CA 57.574 57.574 59.905 -2.331 RESID 111 (Y): CB 37.492 37.492 37.526 -0.034 RESID 111 (Y): H 7.496 7.496 7.305 0.191 RESID 112 (K): N 121.040 121.040 120.870 0.170 RESID 112 (K): HA 4.334 4.334 3.993 0.341 RESID 112 (K): C 177.437 177.437 179.307 -1.870 RESID 112 (K): CA 57.630 57.630 59.519 -1.889 RESID 112 (K): CB 32.590 32.590 32.057 0.533 RESID 112 (K): H 7.755 7.755 7.423 0.332 RESID 113 (D): N 120.593 120.593 118.285 2.308 RESID 113 (D): HA 4.637 4.637 4.466 0.171 RESID 113 (D): C 176.587 176.587 177.797 -1.210 RESID 113 (D): CB 41.093 41.093 40.626 0.467 RESID 113 (D): H 8.246 8.246 7.738 0.508 RESID 114 (A): N 123.721 123.721 121.442 2.279 RESID 114 (A): HA 4.349 4.349 4.192 0.157 RESID 114 (A): C 178.004 178.004 178.344 -0.340 RESID 114 (A): CA 52.886 52.886 53.080 -0.194 RESID 114 (A): CB 19.265 19.265 19.502 -0.236 RESID 114 (A): H 8.038 8.038 7.493 0.545 N HA C CA CB H RESID 3 (H): ----- -0.097 -0.016 0.748 2.152 ----- RESID 4 (S): 0.947 0.479 1.255 -1.163 0.901 0.120 RESID 5 (G): -0.118 ----- -1.045 0.855 ----- -0.476 RESID 6 (A): 2.219 0.260 0.447 0.249 0.273 0.159 RESID 7 (A): -6.035 0.372 0.848 2.028 2.333 0.409 RESID 8 (I): 6.472 -0.045 0.457 1.841 0.567 0.896 RESID 9 (F): 3.379 -0.253 -0.899 0.136 -1.611 -0.674 RESID 10 (E): -1.299 -0.416 -0.084 -0.742 -1.103 -0.406 RESID 11 (K): -5.543 -0.506 0.510 0.752 -1.035 -0.317 RESID 12 (V): 1.992 0.063 0.383 1.206 -0.064 0.662 RESID 13 (S): -0.795 -0.010 0.895 0.916 -0.758 0.194 RESID 14 (G): 5.770 ----- 0.532 0.981 ----- 0.135 RESID 15 (I): 3.456 0.382 1.274 -0.086 1.633 0.388 RESID 16 (I): -1.195 0.655 -0.512 -0.313 2.586 0.148 RESID 17 (A): -3.075 0.101 1.952 1.156 -0.576 0.425 RESID 18 (I): -0.137 0.122 -1.564 0.100 0.470 0.068 RESID 19 (N): 0.376 0.279 -0.448 -1.352 0.572 0.163 RESID 20 (E): -2.356 0.318 0.441 -1.212 1.038 1.062 RESID 21 (D): 3.635 -0.169 -0.930 1.422 -1.100 0.482 RESID 22 (V): -4.005 -0.107 -2.806 -0.667 0.788 -0.433 RESID 23 (S): 0.431 0.277 ----- -6.330 3.303 -0.494 RESID 24 (P): ----- 0.120 -1.009 0.689 2.864 ----- RESID 25 (A): -8.520 0.131 -1.204 -0.282 1.351 -0.576 RESID 26 (E): -7.642 -0.143 -0.490 -0.015 1.095 -0.256 RESID 27 (L): 1.311 0.087 -0.479 -0.131 1.026 -0.461 RESID 28 (T): -3.075 0.124 -1.068 -1.475 2.220 0.002 RESID 29 (W): -2.571 0.301 -0.590 -0.253 1.676 -0.093 RESID 30 (R): -4.077 0.493 -1.120 -0.956 1.789 -1.564 RESID 31 (S): -2.162 0.440 1.136 -0.759 0.561 -0.117 RESID 32 (T): 2.166 -0.307 0.210 1.754 -0.571 0.218 RESID 33 (D): -3.157 -0.002 0.026 -0.509 ----- 0.335 RESID 34 (G): 1.199 ----- -0.732 0.406 ----- -0.011 RESID 35 (D): -2.036 -0.086 0.257 -0.141 -0.695 0.262 RESID 36 (K): 1.654 0.155 0.449 0.137 -0.104 -0.027 RESID 37 (V): -0.735 0.116 -0.167 0.286 0.681 -0.022 RESID 38 (H): 1.435 0.169 0.061 -0.026 0.081 0.615 RESID 39 (T): 4.200 -0.054 0.157 0.156 -0.276 0.537 RESID 40 (V): -0.146 -0.347 0.333 0.070 -1.587 0.173 RESID 41 (V): 2.013 -0.270 3.086 1.600 0.245 0.182 RESID 42 (L): 1.167 -0.137 -2.199 1.245 0.355 0.863 RESID 43 (S): -2.038 1.775 0.247 -0.388 -1.540 -1.304 RESID 44 (T): -1.414 0.252 -1.206 -0.655 -0.782 -0.036 RESID 45 (I): -3.103 0.298 -2.569 -3.683 0.352 -0.679 RESID 46 (D): -1.850 0.273 -0.622 -1.198 2.681 0.828 RESID 47 (K): -2.791 0.185 -1.487 -0.410 0.676 0.027 RESID 48 (L): 2.397 0.328 -1.113 -0.811 0.487 0.568 RESID 49 (Q): -0.164 0.873 0.615 -1.225 0.875 0.586 RESID 50 (A): -2.745 1.140 0.998 -0.533 2.381 1.003 RESID 51 (T): -2.160 0.052 ----- 0.333 -0.275 0.057 RESID 52 (P): ----- 0.252 0.425 -0.443 0.610 ----- RESID 53 (A): 3.430 -0.077 -0.623 0.614 -0.679 0.670 RESID 54 (S): -3.780 -0.065 -0.162 -0.929 -0.101 -0.338 RESID 55 (S): 0.242 -0.030 0.409 0.045 -0.468 0.011 RESID 56 (E): -1.485 0.075 1.176 -0.485 -0.114 0.043 RESID 57 (K): 1.153 -0.141 -0.113 1.121 0.193 0.695 RESID 58 (M): 3.187 -0.525 -0.922 0.316 1.600 0.201 RESID 59 (M): -1.195 0.852 0.251 -0.367 2.772 -1.002 RESID 60 (L): -4.647 0.709 -0.067 -0.873 2.633 -0.250 RESID 61 (R): -0.819 0.110 -0.801 0.237 1.126 0.811 RESID 62 (L): 3.894 0.208 0.242 0.880 -2.340 0.683 RESID 63 (I): -2.765 0.026 0.033 0.370 -0.095 0.272 RESID 64 (G): 0.875 ----- -0.258 1.880 ----- 1.063 RESID 65 (K): 0.044 0.039 -0.923 -0.299 1.240 0.022 RESID 66 (V): -3.034 -0.096 0.691 -0.339 0.091 0.422 RESID 67 (D): 7.132 0.048 0.889 -0.997 -0.935 0.453 RESID 68 (E): 2.121 -0.046 0.408 -0.134 -0.089 0.145 RESID 69 (S): 2.829 -0.226 1.155 1.483 0.357 0.640 RESID 70 (K): 2.764 -0.023 1.251 0.376 ----- 0.346 RESID 71 (K): 0.768 0.202 -0.747 -0.678 ----- -0.204 RESID 72 (R): 1.534 -0.046 0.782 -0.407 0.221 0.111 RESID 73 (K): 2.945 0.033 0.897 -0.024 0.830 0.010 RESID 74 (D): 2.224 -0.005 1.272 -0.784 -0.724 0.152 RESID 75 (N): -0.763 0.094 0.961 -0.081 0.704 -0.224 RESID 76 (E): 0.432 -0.112 -0.099 -0.251 ----- -0.243 RESID 77 (G): -0.068 ----- 1.389 0.486 ----- 0.004 RESID 78 (N): 1.899 -0.094 1.101 0.893 -1.308 0.357 RESID 79 (E): -4.662 0.299 0.235 -0.958 1.182 -0.066 RESID 80 (V): 2.317 -0.382 1.256 1.315 -1.616 -0.495 RESID 81 (V): 8.097 0.011 ----- 0.679 -0.060 0.224 RESID 82 (P): ----- 0.082 -0.041 -0.297 ----- ----- RESID 83 (K): -1.873 0.386 ----- -1.377 ----- -0.013 RESID 84 (P): ----- -0.104 0.430 0.225 -0.248 ----- RESID 85 (Q): 2.224 0.013 0.080 -0.356 1.010 -0.009 RESID 86 (R): -4.042 0.280 -0.555 -0.483 1.975 -0.221 RESID 87 (H): -4.530 0.198 0.005 -0.398 3.363 -0.320 RESID 88 (M): 1.250 0.952 -0.314 -0.552 2.509 0.103 RESID 89 (F): -3.117 -0.224 -0.624 0.654 2.161 -0.022 RESID 90 (S): -0.897 0.732 -0.105 -0.115 0.364 -0.080 RESID 91 (F): -4.458 0.043 -0.818 -0.436 1.120 0.740 RESID 92 (N): -2.270 0.321 0.430 -1.434 -0.317 0.392 RESID 93 (N): 0.772 -0.154 -0.881 0.926 1.067 -0.909 RESID 94 (R): 7.997 -0.534 -0.643 0.224 ----- 0.497 RESID 95 (T): -0.257 -0.071 0.230 1.128 -0.213 -0.000 RESID 96 (V): -0.003 -0.026 0.276 -0.541 0.354 -0.683 RESID 97 (M): 1.220 -1.267 -0.489 ----- ----- -0.347 RESID 98 (D): -2.820 0.043 -0.083 -0.798 -0.564 0.808 RESID 99 (N): 2.105 0.041 0.944 -0.434 -0.469 0.341 RESID 100 (I): 0.269 -0.043 -0.395 -1.221 -1.000 0.281 RESID 101 (K): 0.313 -0.122 -2.067 0.050 0.571 0.698 RESID 102 (M): 1.234 -0.212 0.546 -0.185 -0.613 0.292 RESID 103 (T): 0.240 -0.032 -0.220 0.493 -0.342 -0.704 RESID 104 (L): -1.767 -0.078 -0.227 -0.733 1.574 -0.196 RESID 105 (Q): 1.926 0.149 0.530 0.268 0.254 0.830 RESID 106 (Q): -0.936 -0.057 0.541 0.548 0.096 -0.104 RESID 107 (I): 1.135 -0.272 -0.037 1.403 0.578 -0.132 RESID 108 (I): -3.945 -0.109 0.640 -0.105 0.368 0.444 RESID 109 (S): -0.223 0.124 0.206 0.276 -0.105 -0.571 RESID 110 (R): 0.399 0.225 0.115 -0.632 0.706 -0.107 RESID 111 (Y): -0.741 0.461 -1.895 -2.331 -0.034 0.191 RESID 112 (K): 0.170 0.341 -1.870 -1.889 0.533 0.332 RESID 113 (D): 2.308 0.171 -1.210 ----- 0.467 0.508 RESID 114 (A): 2.279 0.157 -0.340 -0.194 -0.236 0.545 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 108 Average Difference: 0.108 +/- 3.008 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 118 Average Difference: -0.090 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 108 Average Difference: 0.051 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 111 Average Difference: 0.109 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 100 Average Difference: -0.454 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 108 Average Difference: -0.098 +/- 0.487 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 115.795 -2.378 RESID 2 (S): HA 4.355 4.355 4.610 -0.255 RESID 2 (S): CA 58.647 58.647 58.901 -0.254 RESID 2 (S): CB 63.504 63.504 64.864 -1.360 RESID 2 (S): H 8.096 8.096 8.785 -0.689 RESID 3 (H): HA 4.677 4.677 4.935 -0.258 RESID 3 (H): C 173.601 173.601 173.162 0.439 RESID 3 (H): CA 56.229 56.229 54.452 1.777 RESID 3 (H): CB 31.323 31.323 29.557 1.766 RESID 4 (S): N 113.555 113.555 114.994 -1.439 RESID 4 (S): HA 5.483 5.483 4.999 0.484 RESID 4 (S): C 173.624 173.624 172.277 1.347 RESID 4 (S): CA 56.904 56.904 58.127 -1.223 RESID 4 (S): CB 65.900 65.900 65.186 0.714 RESID 4 (S): H 7.865 7.865 7.791 0.074 RESID 5 (G): N 107.050 107.050 107.026 0.024 RESID 5 (G): C 170.915 170.915 171.940 -1.025 RESID 5 (G): CA 45.417 45.417 44.710 0.707 RESID 5 (G): H 8.370 8.370 8.801 -0.431 RESID 6 (A): N 125.347 125.347 122.949 2.398 RESID 6 (A): HA 4.953 4.953 4.686 0.267 RESID 6 (A): C 176.816 176.816 176.220 0.596 RESID 6 (A): CA 52.605 52.605 52.355 0.250 RESID 6 (A): CB 19.373 19.373 19.171 0.202 RESID 6 (A): H 8.671 8.671 8.507 0.164 RESID 7 (A): N 120.077 120.077 125.936 -5.859 RESID 7 (A): HA 4.662 4.662 4.084 0.578 RESID 7 (A): C 176.697 176.697 175.696 1.001 RESID 7 (A): CA 51.668 51.668 49.638 2.030 RESID 7 (A): CB 24.048 24.048 21.443 2.605 RESID 7 (A): H 8.391 8.391 8.068 0.323 RESID 8 (I): N 125.517 125.517 120.415 5.102 RESID 8 (I): HA 4.987 4.987 4.931 0.056 RESID 8 (I): C 175.327 175.327 174.354 0.973 RESID 8 (I): CA 59.844 59.844 61.206 -1.362 RESID 8 (I): CB 39.589 39.589 40.874 -1.285 RESID 8 (I): H 9.383 9.383 7.781 1.602 RESID 9 (F): N 128.853 128.853 125.173 3.680 RESID 9 (F): HA 4.317 4.317 4.718 -0.401 RESID 9 (F): C 173.920 173.920 174.519 -0.599 RESID 9 (F): CA 56.118 56.118 55.945 0.173 RESID 9 (F): CB 39.825 39.825 41.741 -1.916 RESID 9 (F): H 8.467 8.467 9.171 -0.704 RESID 10 (E): N 126.396 126.396 126.012 0.384 RESID 10 (E): HA 3.202 3.202 3.518 -0.316 RESID 10 (E): C 175.226 175.226 175.570 -0.344 RESID 10 (E): CA 56.680 56.680 57.043 -0.363 RESID 10 (E): CB 26.695 26.695 27.287 -0.592 RESID 10 (E): H 8.769 8.769 8.972 -0.203 RESID 11 (K): N 105.585 105.585 111.202 -5.617 RESID 11 (K): HA 3.402 3.402 3.933 -0.531 RESID 11 (K): C 175.596 175.596 175.243 0.353 RESID 11 (K): CA 58.448 58.448 57.557 0.891 RESID 11 (K): CB 30.134 30.134 31.777 -1.643 RESID 11 (K): H 7.931 7.931 8.328 -0.397 RESID 12 (V): N 123.819 123.819 121.300 2.519 RESID 12 (V): HA 4.417 4.417 4.335 0.082 RESID 12 (V): C 175.188 175.188 174.509 0.679 RESID 12 (V): CA 61.685 61.685 59.642 2.043 RESID 12 (V): CB 34.179 34.179 34.599 -0.420 RESID 12 (V): H 7.954 7.954 7.392 0.562 RESID 13 (S): N 121.981 121.981 122.047 -0.066 RESID 13 (S): HA 4.624 4.624 4.722 -0.098 RESID 13 (S): C 175.408 175.408 174.031 1.377 RESID 13 (S): CA 59.766 59.766 58.093 1.673 RESID 13 (S): CB 63.591 63.591 64.249 -0.658 RESID 13 (S): H 8.895 8.895 8.627 0.268 RESID 14 (G): N 113.215 113.215 111.357 1.858 RESID 14 (G): C 172.790 172.790 172.304 0.486 RESID 14 (G): CA 46.537 46.537 44.357 2.180 RESID 14 (G): H 8.287 8.287 9.300 -1.013 RESID 15 (I): N 123.244 123.244 119.619 3.625 RESID 15 (I): HA 4.820 4.820 4.390 0.430 RESID 15 (I): C 175.417 175.417 174.140 1.277 RESID 15 (I): CA 59.303 59.303 59.462 -0.159 RESID 15 (I): CB 41.796 41.796 40.077 1.719 RESID 15 (I): H 8.330 8.330 7.575 0.755 RESID 16 (I): N 127.640 127.640 128.716 -1.076 RESID 16 (I): HA 4.967 4.967 4.444 0.523 RESID 16 (I): C 173.248 173.248 173.829 -0.581 RESID 16 (I): CA 59.812 59.812 60.129 -0.317 RESID 16 (I): CB 41.723 41.723 39.390 2.333 RESID 16 (I): H 9.438 9.438 9.290 0.148 RESID 17 (A): N 127.760 127.760 130.915 -3.155 RESID 17 (A): HA 5.105 5.105 4.899 0.206 RESID 17 (A): C 177.510 177.510 175.690 1.820 RESID 17 (A): CA 51.445 51.445 50.219 1.226 RESID 17 (A): CB 22.161 22.161 22.511 -0.350 RESID 17 (A): H 8.968 8.968 8.822 0.146 RESID 18 (I): N 122.269 122.269 123.498 -1.229 RESID 18 (I): HA 4.591 4.591 4.408 0.183 RESID 18 (I): C 174.334 174.334 175.901 -1.567 RESID 18 (I): CA 60.656 60.656 61.087 -0.431 RESID 18 (I): CB 39.064 39.064 38.382 0.682 RESID 18 (I): H 8.665 8.665 8.476 0.189 RESID 19 (N): N 127.568 127.568 126.244 1.324 RESID 19 (N): HA 5.080 5.080 4.815 0.265 RESID 19 (N): C 174.784 174.784 175.180 -0.396 RESID 19 (N): CA 51.638 51.638 51.937 -0.299 RESID 19 (N): CB 39.591 39.591 38.559 1.032 RESID 19 (N): H 9.378 9.378 9.061 0.317 RESID 20 (E): N 121.587 121.587 124.179 -2.592 RESID 20 (E): HA 4.703 4.703 4.542 0.161 RESID 20 (E): C 176.152 176.152 176.174 -0.022 RESID 20 (E): CA 55.891 55.891 55.586 0.305 RESID 20 (E): CB 30.867 30.867 28.432 2.435 RESID 20 (E): H 9.046 9.046 8.303 0.743 RESID 21 (D): N 121.077 121.077 119.734 1.343 RESID 21 (D): HA 4.619 4.619 4.749 -0.130 RESID 21 (D): C 175.688 175.688 176.275 -0.587 RESID 21 (D): CA 55.512 55.512 55.232 0.280 RESID 21 (D): CB 40.476 40.476 42.275 -1.799 RESID 21 (D): H 8.724 8.724 8.139 0.585 RESID 22 (V): N 113.035 113.035 115.402 -2.367 RESID 22 (V): HA 4.318 4.318 4.376 -0.058 RESID 22 (V): C 173.445 173.445 175.882 -2.437 RESID 22 (V): CA 59.049 59.049 59.813 -0.764 RESID 22 (V): CB 34.022 34.022 33.654 0.368 RESID 22 (V): H 6.844 6.844 7.262 -0.418 RESID 23 (S): N 114.945 114.945 115.418 -0.473 RESID 23 (S): HA 4.735 4.735 4.514 0.221 RESID 23 (S): CA 53.765 53.765 60.612 -6.847 RESID 23 (S): CB 64.743 64.743 62.242 2.501 RESID 23 (S): H 8.046 8.046 8.584 -0.538 RESID 24 (P): HA 4.768 4.768 4.593 0.175 RESID 24 (P): C 174.807 174.807 175.665 -0.858 RESID 24 (P): CA 62.760 62.760 61.952 0.808 RESID 24 (P): CB 34.741 34.741 31.649 3.092 RESID 25 (A): N 120.415 120.415 128.835 -8.420 RESID 25 (A): HA 4.515 4.515 4.383 0.132 RESID 25 (A): C 175.790 175.790 177.106 -1.316 RESID 25 (A): CA 52.533 52.533 52.783 -0.250 RESID 25 (A): CB 20.582 20.582 19.290 1.292 RESID 25 (A): H 7.979 7.979 8.486 -0.507 RESID 26 (E): N 115.395 115.395 122.885 -7.490 RESID 26 (E): HA 5.039 5.039 4.975 0.064 RESID 26 (E): C 174.619 174.619 175.170 -0.551 RESID 26 (E): CA 54.029 54.029 54.260 -0.231 RESID 26 (E): CB 34.616 34.616 33.416 1.200 RESID 26 (E): H 7.851 7.851 8.162 -0.311 RESID 27 (L): N 124.661 124.661 122.646 2.015 RESID 27 (L): HA 5.026 5.026 4.831 0.195 RESID 27 (L): C 174.740 174.740 174.875 -0.135 RESID 27 (L): CA 53.781 53.781 54.225 -0.444 RESID 27 (L): CB 45.609 45.609 44.843 0.766 RESID 27 (L): H 8.898 8.898 9.371 -0.473 RESID 28 (T): N 121.731 121.731 124.556 -2.825 RESID 28 (T): HA 5.207 5.207 5.009 0.198 RESID 28 (T): C 172.661 172.661 173.411 -0.750 RESID 28 (T): CA 61.178 61.178 62.611 -1.433 RESID 28 (T): CB 71.422 71.422 69.641 1.781 RESID 28 (T): H 9.283 9.283 9.226 0.057 RESID 29 (W): N 128.950 128.950 131.270 -2.320 RESID 29 (W): HA 5.431 5.431 5.158 0.273 RESID 29 (W): C 173.939 173.939 174.507 -0.568 RESID 29 (W): CA 55.782 55.782 55.961 -0.179 RESID 29 (W): CB 32.177 32.177 30.722 1.455 RESID 29 (W): H 9.399 9.399 9.450 -0.051 RESID 30 (R): N 126.402 126.402 129.704 -3.302 RESID 30 (R): HA 4.829 4.829 4.388 0.441 RESID 30 (R): C 174.751 174.751 175.697 -0.946 RESID 30 (R): CA 53.389 53.389 54.265 -0.876 RESID 30 (R): CB 33.818 33.818 32.188 1.630 RESID 30 (R): H 7.613 7.613 9.111 -1.498 RESID 31 (S): N 118.353 118.353 121.394 -3.041 RESID 31 (S): HA 4.138 4.138 3.711 0.427 RESID 31 (S): C 176.426 176.426 175.521 0.905 RESID 31 (S): CA 58.013 58.013 58.372 -0.359 RESID 31 (S): CB 64.081 64.081 63.221 0.860 RESID 31 (S): H 8.086 8.086 8.332 -0.246 RESID 32 (T): N 119.213 119.213 114.040 5.173 RESID 32 (T): HA 3.856 3.856 4.088 -0.232 RESID 32 (T): C 175.664 175.664 175.377 0.287 RESID 32 (T): CA 66.142 66.142 64.722 1.420 RESID 32 (T): CB 68.446 68.446 68.785 -0.339 RESID 32 (T): H 8.556 8.556 8.242 0.314 RESID 33 (D): N 117.260 117.260 121.668 -4.408 RESID 33 (D): HA 4.627 4.627 4.586 0.041 RESID 33 (D): C 177.098 177.098 176.915 0.183 RESID 33 (D): CA 54.367 54.367 55.066 -0.699 RESID 33 (D): H 8.236 8.236 8.273 -0.037 RESID 34 (G): N 109.136 109.136 107.056 2.080 RESID 34 (G): C 173.778 173.778 174.320 -0.542 RESID 34 (G): CA 45.399 45.399 44.937 0.462 RESID 34 (G): H 7.935 7.935 8.313 -0.378 RESID 35 (D): N 117.913 117.913 117.969 -0.056 RESID 35 (D): HA 4.530 4.530 4.620 -0.090 RESID 35 (D): C 175.403 175.403 176.232 -0.829 RESID 35 (D): CA 54.811 54.811 54.001 0.810 RESID 35 (D): CB 41.042 41.042 41.385 -0.343 RESID 35 (D): H 8.271 8.271 7.965 0.306 RESID 36 (K): N 120.335 120.335 119.871 0.464 RESID 36 (K): HA 4.907 4.907 4.766 0.141 RESID 36 (K): C 174.651 174.651 174.298 0.353 RESID 36 (K): CA 55.407 55.407 55.807 -0.400 RESID 36 (K): CB 35.834 35.834 35.941 -0.106 RESID 36 (K): H 7.769 7.769 8.084 -0.315 RESID 37 (V): N 121.484 121.484 121.830 -0.346 RESID 37 (V): HA 5.315 5.315 5.132 0.183 RESID 37 (V): C 175.069 175.069 174.922 0.147 RESID 37 (V): CA 60.098 60.098 59.625 0.473 RESID 37 (V): CB 36.058 36.058 35.287 0.771 RESID 37 (V): H 8.582 8.582 8.625 -0.043 RESID 38 (H): N 125.660 125.660 123.968 1.692 RESID 38 (H): HA 5.084 5.084 5.002 0.082 RESID 38 (H): C 173.268 173.268 173.163 0.105 RESID 38 (H): CA 56.068 56.068 56.007 0.061 RESID 38 (H): CB 34.088 34.088 34.201 -0.113 RESID 38 (H): H 9.621 9.621 9.059 0.562 RESID 39 (T): N 124.752 124.752 120.305 4.447 RESID 39 (T): HA 5.139 5.139 4.939 0.200 RESID 39 (T): C 173.208 173.208 172.779 0.429 RESID 39 (T): CA 61.518 61.518 61.106 0.412 RESID 39 (T): CB 70.665 70.665 70.931 -0.266 RESID 39 (T): H 8.527 8.527 7.866 0.661 RESID 40 (V): N 126.002 126.002 125.634 0.368 RESID 40 (V): HA 3.924 3.924 4.241 -0.317 RESID 40 (V): C 174.731 174.731 173.843 0.888 RESID 40 (V): CA 60.350 60.350 60.548 -0.199 RESID 40 (V): CB 34.365 34.365 35.783 -1.418 RESID 40 (V): H 9.388 9.388 9.163 0.225 RESID 41 (V): N 129.872 129.872 128.320 1.552 RESID 41 (V): HA 3.984 3.984 4.288 -0.304 RESID 41 (V): C 179.410 179.410 176.107 3.303 RESID 41 (V): CA 63.616 63.616 62.181 1.435 RESID 41 (V): CB 30.988 30.988 31.562 -0.574 RESID 41 (V): H 9.054 9.054 8.898 0.156 RESID 42 (L): N 130.076 130.076 128.909 1.167 RESID 42 (L): HA 3.954 3.954 4.141 -0.187 RESID 42 (L): C 176.121 176.121 178.562 -2.441 RESID 42 (L): CA 58.622 58.622 56.964 1.658 RESID 42 (L): CB 40.823 40.823 40.407 0.416 RESID 42 (L): H 9.193 9.193 8.294 0.899 RESID 43 (S): N 109.703 109.703 112.588 -2.885 RESID 43 (S): HA 3.944 3.944 2.376 1.568 RESID 43 (S): C 175.455 175.455 175.738 -0.283 RESID 43 (S): CA 59.442 59.442 60.479 -1.037 RESID 43 (S): CB 61.299 61.299 62.549 -1.250 RESID 43 (S): H 6.961 6.961 8.363 -1.402 RESID 44 (T): N 110.409 110.409 114.479 -4.070 RESID 44 (T): HA 4.519 4.519 4.233 0.286 RESID 44 (T): C 173.493 173.493 175.595 -2.102 RESID 44 (T): CA 62.076 62.076 63.130 -1.054 RESID 44 (T): CB 69.788 69.788 69.513 0.275 RESID 44 (T): H 7.657 7.657 7.959 -0.302 RESID 45 (I): N 120.972 120.972 125.075 -4.103 RESID 45 (I): HA 4.325 4.325 3.941 0.384 RESID 45 (I): C 173.882 173.882 175.825 -1.943 RESID 45 (I): CA 58.040 58.040 61.544 -3.503 RESID 45 (I): CB 36.500 36.500 35.517 0.983 RESID 45 (I): H 7.089 7.089 7.942 -0.853 RESID 46 (D): N 126.759 126.759 128.192 -1.433 RESID 46 (D): HA 4.662 4.662 4.376 0.286 RESID 46 (D): C 175.424 175.424 176.005 -0.581 RESID 46 (D): CA 55.017 55.017 56.566 -1.549 RESID 46 (D): CB 44.583 44.583 41.807 2.776 RESID 46 (D): H 9.372 9.372 8.581 0.791 RESID 47 (K): N 111.663 111.663 114.979 -3.316 RESID 47 (K): HA 4.753 4.753 4.579 0.174 RESID 47 (K): C 172.574 172.574 174.121 -1.547 RESID 47 (K): CA 54.615 54.615 55.249 -0.634 RESID 47 (K): CB 36.196 36.196 35.263 0.933 RESID 47 (K): H 7.522 7.522 7.424 0.098 RESID 48 (L): N 123.295 123.295 120.219 3.076 RESID 48 (L): HA 5.143 5.143 4.878 0.265 RESID 48 (L): C 174.770 174.770 176.381 -1.611 RESID 48 (L): CA 52.936 52.936 53.902 -0.966 RESID 48 (L): CB 45.580 45.580 44.722 0.858 RESID 48 (L): H 8.938 8.938 8.376 0.562 RESID 49 (Q): N 120.979 120.979 119.956 1.023 RESID 49 (Q): HA 5.512 5.512 4.632 0.880 RESID 49 (Q): C 174.626 174.626 173.918 0.708 RESID 49 (Q): CA 53.631 53.631 55.411 -1.780 RESID 49 (Q): CB 34.089 34.089 33.129 0.960 RESID 49 (Q): H 9.246 9.246 8.522 0.724 RESID 50 (A): N 122.440 122.440 125.925 -3.485 RESID 50 (A): HA 5.808 5.808 5.038 0.770 RESID 50 (A): C 177.277 177.277 176.607 0.670 RESID 50 (A): CA 50.621 50.621 51.188 -0.567 RESID 50 (A): CB 24.523 24.523 21.807 2.716 RESID 50 (A): H 9.365 9.365 8.355 1.010 RESID 51 (T): N 114.289 114.289 118.580 -4.291 RESID 51 (T): HA 4.615 4.615 4.336 0.279 RESID 51 (T): CA 59.197 59.197 61.201 -2.004 RESID 51 (T): CB 67.937 67.937 68.349 -0.412 RESID 51 (T): H 8.368 8.368 8.588 -0.220 RESID 52 (P): HA 4.531 4.531 4.280 0.251 RESID 52 (P): C 178.380 178.380 177.833 0.547 RESID 52 (P): CA 62.375 62.375 62.807 -0.432 RESID 52 (P): CB 32.640 32.640 32.183 0.457 RESID 53 (A): N 126.235 126.235 123.042 3.193 RESID 53 (A): HA 4.030 4.030 4.109 -0.079 RESID 53 (A): C 177.700 177.700 178.513 -0.813 RESID 53 (A): CA 54.795 54.795 54.304 0.491 RESID 53 (A): CB 18.019 18.019 18.616 -0.597 RESID 53 (A): H 9.122 9.122 8.475 0.647 RESID 54 (S): N 107.216 107.216 112.035 -4.819 RESID 54 (S): HA 4.238 4.238 4.364 -0.126 RESID 54 (S): C 174.957 174.957 174.699 0.258 RESID 54 (S): CA 58.260 58.260 59.486 -1.226 RESID 54 (S): CB 63.120 63.120 63.286 -0.166 RESID 54 (S): H 7.620 7.620 7.967 -0.347 RESID 55 (S): N 117.523 117.523 117.340 0.183 RESID 55 (S): HA 4.469 4.469 4.570 -0.101 RESID 55 (S): C 174.952 174.952 173.868 1.084 RESID 55 (S): CA 57.500 57.500 57.337 0.163 RESID 55 (S): CB 63.801 63.801 63.606 0.195 RESID 55 (S): H 7.676 7.676 7.889 -0.213 RESID 56 (E): N 124.557 124.557 127.346 -2.789 RESID 56 (E): HA 4.179 4.179 4.103 0.076 RESID 56 (E): C 177.924 177.924 176.899 1.025 RESID 56 (E): CA 57.661 57.661 58.060 -0.399 RESID 56 (E): CB 29.829 29.829 29.844 -0.015 RESID 56 (E): H 8.844 8.844 8.798 0.046 RESID 57 (K): N 119.220 119.220 119.767 -0.547 RESID 57 (K): HA 4.296 4.296 4.344 -0.048 RESID 57 (K): C 175.667 175.667 175.960 -0.293 RESID 57 (K): CA 55.855 55.855 54.474 1.381 RESID 57 (K): CB 33.855 33.855 31.683 2.172 RESID 57 (K): H 8.259 8.259 7.625 0.634 RESID 58 (M): N 123.270 123.270 124.614 -1.344 RESID 58 (M): HA 4.288 4.288 4.521 -0.233 RESID 58 (M): C 174.107 174.107 176.047 -1.940 RESID 58 (M): CA 55.067 55.067 55.549 -0.482 RESID 58 (M): CB 35.381 35.381 32.777 2.604 RESID 58 (M): H 8.811 8.811 8.690 0.121 RESID 59 (M): N 120.490 120.490 123.101 -2.611 RESID 59 (M): HA 5.873 5.873 4.992 0.881 RESID 59 (M): C 174.459 174.459 173.723 0.736 RESID 59 (M): CA 54.903 54.903 55.705 -0.802 RESID 59 (M): CB 39.231 39.231 38.075 1.156 RESID 59 (M): H 8.395 8.395 9.332 -0.937 RESID 60 (L): N 118.105 118.105 123.127 -5.022 RESID 60 (L): HA 5.664 5.664 5.155 0.509 RESID 60 (L): C 175.664 175.664 175.113 0.551 RESID 60 (L): CA 53.128 53.128 54.123 -0.995 RESID 60 (L): CB 47.435 47.435 45.916 1.519 RESID 60 (L): H 9.103 9.103 9.578 -0.475 RESID 61 (R): N 120.757 120.757 121.144 -0.387 RESID 61 (R): HA 5.458 5.458 5.679 -0.221 RESID 61 (R): C 173.515 173.515 174.632 -1.117 RESID 61 (R): CA 54.724 54.724 54.155 0.569 RESID 61 (R): CB 35.132 35.132 33.522 1.610 RESID 61 (R): H 9.287 9.287 8.729 0.558 RESID 62 (L): N 127.139 127.139 123.475 3.664 RESID 62 (L): HA 5.029 5.029 4.863 0.166 RESID 62 (L): C 175.440 175.440 175.321 0.119 RESID 62 (L): CA 54.400 54.400 53.585 0.815 RESID 62 (L): CB 43.103 43.103 45.391 -2.288 RESID 62 (L): H 9.307 9.307 8.709 0.598 RESID 63 (I): N 123.292 123.292 127.004 -3.712 RESID 63 (I): HA 4.588 4.588 4.537 0.051 RESID 63 (I): C 176.319 176.319 176.394 -0.075 RESID 63 (I): CA 59.387 59.387 58.682 0.705 RESID 63 (I): CB 38.121 38.121 38.209 -0.088 RESID 63 (I): H 8.891 8.891 8.461 0.430 RESID 64 (G): N 115.565 115.565 113.666 1.899 RESID 64 (G): C 172.551 172.551 173.339 -0.788 RESID 64 (G): CA 45.429 45.429 43.343 2.086 RESID 64 (G): H 9.356 9.356 7.482 1.874 RESID 65 (K): N 119.442 119.442 119.998 -0.556 RESID 65 (K): HA 4.295 4.295 4.161 0.134 RESID 65 (K): C 176.205 176.205 176.817 -0.612 RESID 65 (K): CA 56.588 56.588 57.184 -0.596 RESID 65 (K): CB 34.353 34.353 32.695 1.658 RESID 65 (K): H 8.361 8.361 8.208 0.153 RESID 66 (V): N 122.131 122.131 126.900 -4.769 RESID 66 (V): HA 4.086 4.086 4.290 -0.204 RESID 66 (V): C 175.265 175.265 174.433 0.832 RESID 66 (V): CA 62.063 62.063 60.451 1.612 RESID 66 (V): CB 33.264 33.264 33.433 -0.169 RESID 66 (V): H 8.637 8.637 8.670 -0.033 RESID 67 (D): N 125.510 125.510 116.224 9.286 RESID 67 (D): HA 4.727 4.727 4.730 -0.003 RESID 67 (D): C 176.708 176.708 174.662 2.046 RESID 67 (D): CA 53.140 53.140 54.083 -0.943 RESID 67 (D): CB 40.930 40.930 41.950 -1.020 RESID 67 (D): H 8.460 8.460 8.081 0.379 RESID 68 (E): N 124.449 124.449 120.247 4.202 RESID 68 (E): HA 4.088 4.088 4.361 -0.273 RESID 68 (E): C 177.451 177.451 177.436 0.015 RESID 68 (E): CA 57.855 57.855 56.586 1.269 RESID 68 (E): CB 29.677 29.677 30.186 -0.509 RESID 68 (E): H 8.752 8.752 8.611 0.141 RESID 69 (S): N 115.515 115.515 115.164 0.351 RESID 69 (S): HA 4.329 4.329 4.327 0.002 RESID 69 (S): C 175.277 175.277 175.076 0.201 RESID 69 (S): CA 60.139 60.139 60.038 0.101 RESID 69 (S): CB 63.223 63.223 63.244 -0.021 RESID 69 (S): H 8.497 8.497 8.208 0.289 RESID 70 (K): N 121.733 121.733 121.904 -0.171 RESID 70 (K): HA 4.410 4.410 4.492 -0.082 RESID 70 (K): C 177.124 177.124 175.321 1.803 RESID 70 (K): CA 55.324 55.324 54.907 0.417 RESID 70 (K): H 7.689 7.689 7.694 -0.005 RESID 71 (K): N 121.012 121.012 119.613 1.399 RESID 71 (K): HA 4.407 4.407 4.278 0.129 RESID 71 (K): C 176.175 176.175 176.556 -0.381 RESID 71 (K): CA 56.612 56.612 56.066 0.546 RESID 71 (K): H 7.750 7.750 7.715 0.035 RESID 72 (R): N 122.064 122.064 115.740 6.324 RESID 72 (R): HA 4.601 4.601 4.619 -0.018 RESID 72 (R): C 175.228 175.228 173.772 1.456 RESID 72 (R): CA 54.929 54.929 55.249 -0.320 RESID 72 (R): CB 32.325 32.325 30.898 1.427 RESID 72 (R): H 8.420 8.420 8.291 0.129 RESID 73 (K): N 121.217 121.217 119.369 1.848 RESID 73 (K): HA 4.933 4.933 4.574 0.359 RESID 73 (K): C 177.010 177.010 176.722 0.288 RESID 73 (K): CA 55.205 55.205 55.854 -0.649 RESID 73 (K): CB 34.680 34.680 33.142 1.538 RESID 73 (K): H 8.401 8.401 8.566 -0.165 RESID 74 (D): N 122.025 122.025 119.731 2.294 RESID 74 (D): HA 4.710 4.710 4.725 -0.015 RESID 74 (D): C 177.475 177.475 175.744 1.731 RESID 74 (D): CA 52.756 52.756 53.410 -0.654 RESID 74 (D): CB 41.022 41.022 40.993 0.029 RESID 74 (D): H 8.582 8.582 8.409 0.173 RESID 75 (N): N 116.228 116.228 117.022 -0.794 RESID 75 (N): HA 4.536 4.536 4.449 0.087 RESID 75 (N): C 175.999 175.999 175.009 0.990 RESID 75 (N): CA 54.853 54.853 54.866 -0.013 RESID 75 (N): CB 38.132 38.132 37.781 0.351 RESID 75 (N): H 8.433 8.433 8.564 -0.131 RESID 76 (E): N 118.958 118.958 117.986 0.972 RESID 76 (E): HA 4.381 4.381 4.486 -0.105 RESID 76 (E): C 176.556 176.556 176.915 -0.359 RESID 76 (E): CA 56.163 56.163 56.343 -0.180 RESID 76 (E): H 8.162 8.162 8.410 -0.248 RESID 77 (G): N 108.062 108.062 107.888 0.174 RESID 77 (G): C 174.247 174.247 173.035 1.212 RESID 77 (G): CA 45.210 45.210 44.714 0.496 RESID 77 (G): H 8.106 8.106 8.047 0.059 RESID 78 (N): N 119.929 119.929 118.770 1.159 RESID 78 (N): HA 4.746 4.746 4.944 -0.198 RESID 78 (N): C 175.035 175.035 174.371 0.664 RESID 78 (N): CA 52.795 52.795 51.863 0.932 RESID 78 (N): CB 38.945 38.945 39.956 -1.011 RESID 78 (N): H 8.569 8.569 8.091 0.478 RESID 79 (E): N 121.658 121.658 123.996 -2.338 RESID 79 (E): HA 4.481 4.481 4.351 0.130 RESID 79 (E): C 176.302 176.302 176.093 0.209 RESID 79 (E): CA 56.662 56.662 56.685 -0.024 RESID 79 (E): CB 30.643 30.643 27.754 2.889 RESID 79 (E): H 8.691 8.691 8.819 -0.128 RESID 80 (V): N 123.997 123.997 119.524 4.473 RESID 80 (V): HA 4.255 4.255 4.572 -0.317 RESID 80 (V): C 175.544 175.544 174.872 0.672 RESID 80 (V): CA 61.293 61.293 60.388 0.905 RESID 80 (V): CB 33.543 33.543 33.620 -0.077 RESID 80 (V): H 8.581 8.581 8.691 -0.110 RESID 81 (V): N 126.545 126.545 119.197 7.348 RESID 81 (V): HA 4.426 4.426 4.492 -0.066 RESID 81 (V): CA 59.551 59.551 58.662 0.889 RESID 81 (V): CB 32.894 32.894 31.572 1.322 RESID 81 (V): H 8.407 8.407 8.298 0.109 RESID 82 (P): HA 4.432 4.432 4.378 0.054 RESID 82 (P): C 176.036 176.036 176.040 -0.004 RESID 82 (P): CA 62.565 62.565 63.019 -0.454 RESID 83 (K): N 121.727 121.727 123.807 -2.080 RESID 83 (K): HA 4.551 4.551 4.201 0.350 RESID 83 (K): CA 53.779 53.779 55.146 -1.367 RESID 83 (K): H 8.316 8.316 8.209 0.107 RESID 84 (P): HA 4.293 4.293 4.479 -0.186 RESID 84 (P): C 176.883 176.883 176.627 0.256 RESID 84 (P): CA 62.476 62.476 62.256 0.220 RESID 84 (P): CB 32.441 32.441 32.389 0.052 RESID 85 (Q): N 121.423 121.423 117.987 3.436 RESID 85 (Q): HA 4.145 4.145 4.145 0.000 RESID 85 (Q): C 175.026 175.026 175.046 -0.020 RESID 85 (Q): CA 56.041 56.041 56.916 -0.875 RESID 85 (Q): CB 29.809 29.809 29.316 0.493 RESID 85 (Q): H 8.471 8.471 8.421 0.050 RESID 86 (R): N 120.972 120.972 115.906 5.066 RESID 86 (R): HA 5.187 5.187 4.667 0.520 RESID 86 (R): C 175.091 175.091 174.540 0.551 RESID 86 (R): CA 54.392 54.392 55.318 -0.926 RESID 86 (R): CB 33.428 33.428 31.796 1.632 RESID 86 (R): H 8.265 8.265 8.338 -0.073 RESID 87 (H): N 120.390 120.390 124.125 -3.735 RESID 87 (H): HA 4.745 4.745 4.731 0.014 RESID 87 (H): C 173.730 173.730 173.855 -0.125 RESID 87 (H): CA 54.207 54.207 55.008 -0.801 RESID 87 (H): CB 33.597 33.597 30.996 2.601 RESID 87 (H): H 8.590 8.590 8.949 -0.359 RESID 88 (M): N 126.611 126.611 125.428 1.183 RESID 88 (M): HA 5.320 5.320 4.404 0.916 RESID 88 (M): C 173.520 173.520 173.827 -0.307 RESID 88 (M): CA 54.782 54.782 55.090 -0.308 RESID 88 (M): CB 35.451 35.451 32.890 2.561 RESID 88 (M): H 8.716 8.716 8.804 -0.088 RESID 89 (F): N 122.328 122.328 126.503 -4.175 RESID 89 (F): HA 5.210 5.210 5.650 -0.440 RESID 89 (F): C 174.448 174.448 174.983 -0.535 RESID 89 (F): CA 56.452 56.452 55.576 0.876 RESID 89 (F): CB 44.088 44.088 42.060 2.028 RESID 89 (F): H 8.989 8.989 9.142 -0.153 RESID 90 (S): N 116.094 116.094 118.288 -2.194 RESID 90 (S): HA 5.681 5.681 4.963 0.718 RESID 90 (S): C 173.094 173.094 173.338 -0.244 RESID 90 (S): CA 56.645 56.645 56.606 0.039 RESID 90 (S): CB 64.824 64.824 64.202 0.622 RESID 90 (S): H 8.680 8.680 8.305 0.375 RESID 91 (F): N 120.812 120.812 125.705 -4.893 RESID 91 (F): HA 4.894 4.894 4.681 0.213 RESID 91 (F): C 174.500 174.500 175.460 -0.960 RESID 91 (F): CA 57.402 57.402 58.051 -0.649 RESID 91 (F): CB 43.327 43.327 40.525 2.802 RESID 91 (F): H 9.050 9.050 8.721 0.329 RESID 92 (N): N 115.876 115.876 120.085 -4.209 RESID 92 (N): HA 5.102 5.102 4.816 0.286 RESID 92 (N): C 174.901 174.901 174.335 0.566 RESID 92 (N): CA 52.207 52.207 52.982 -0.775 RESID 92 (N): CB 39.864 39.864 38.841 1.023 RESID 92 (N): H 9.135 9.135 8.744 0.391 RESID 93 (N): N 118.335 118.335 115.945 2.390 RESID 93 (N): HA 4.901 4.901 4.940 -0.039 RESID 93 (N): C 174.579 174.579 174.537 0.042 RESID 93 (N): CA 53.028 53.028 52.618 0.410 RESID 93 (N): CB 41.802 41.802 41.568 0.234 RESID 93 (N): H 7.271 7.271 7.770 -0.499 RESID 94 (R): N 129.027 129.027 121.989 7.038 RESID 94 (R): HA 3.865 3.865 4.409 -0.544 RESID 94 (R): C 176.782 176.782 176.995 -0.213 RESID 94 (R): CA 59.051 59.051 58.760 0.291 RESID 94 (R): H 9.334 9.334 8.855 0.479 RESID 95 (T): N 115.756 115.756 115.663 0.093 RESID 95 (T): HA 4.028 4.028 4.270 -0.242 RESID 95 (T): C 176.742 176.742 176.217 0.525 RESID 95 (T): CA 66.325 66.325 65.756 0.569 RESID 95 (T): CB 68.281 68.281 68.243 0.038 RESID 95 (T): H 8.000 8.000 8.098 -0.098 RESID 96 (V): N 121.852 121.852 122.185 -0.333 RESID 96 (V): HA 3.796 3.796 3.781 0.015 RESID 96 (V): C 177.587 177.587 176.969 0.618 RESID 96 (V): CA 65.958 65.958 66.510 -0.552 RESID 96 (V): CB 32.027 32.027 32.027 -0.000 RESID 96 (V): H 7.609 7.609 7.920 -0.311 RESID 97 (M): N 117.469 117.469 115.909 1.560 RESID 97 (M): HA 2.337 2.337 3.659 -1.322 RESID 97 (M): C 177.257 177.257 178.056 -0.799 RESID 97 (M): H 7.337 7.337 7.568 -0.231 RESID 98 (D): N 118.162 118.162 120.625 -2.463 RESID 98 (D): HA 4.316 4.316 4.419 -0.103 RESID 98 (D): C 178.771 178.771 179.064 -0.293 RESID 98 (D): CA 57.554 57.554 57.286 0.268 RESID 98 (D): CB 39.779 39.779 40.317 -0.538 RESID 98 (D): H 8.729 8.729 7.895 0.834 RESID 99 (N): N 120.303 120.303 117.463 2.840 RESID 99 (N): HA 4.469 4.469 4.587 -0.118 RESID 99 (N): C 178.220 178.220 176.873 1.347 RESID 99 (N): CA 56.094 56.094 55.714 0.380 RESID 99 (N): CB 38.372 38.372 39.551 -1.179 RESID 99 (N): H 8.104 8.104 8.214 -0.110 RESID 100 (I): N 121.160 121.160 120.757 0.403 RESID 100 (I): HA 3.646 3.646 3.957 -0.311 RESID 100 (I): C 177.361 177.361 177.256 0.105 RESID 100 (I): CA 62.746 62.746 64.412 -1.665 RESID 100 (I): CB 35.702 35.702 37.569 -1.867 RESID 100 (I): H 8.020 8.020 8.207 -0.187 RESID 101 (K): N 120.747 120.747 120.856 -0.109 RESID 101 (K): HA 3.684 3.684 3.985 -0.301 RESID 101 (K): C 177.127 177.127 179.098 -1.971 RESID 101 (K): CA 60.160 60.160 59.647 0.513 RESID 101 (K): CB 32.997 32.997 32.222 0.775 RESID 101 (K): H 8.907 8.907 8.488 0.419 RESID 102 (M): N 116.126 116.126 113.979 2.147 RESID 102 (M): HA 4.245 4.245 4.459 -0.214 RESID 102 (M): C 178.941 178.941 178.110 0.831 RESID 102 (M): CA 58.367 58.367 58.642 -0.275 RESID 102 (M): CB 32.055 32.055 32.518 -0.463 RESID 102 (M): H 8.002 8.002 7.534 0.468 RESID 103 (T): N 117.988 117.988 117.852 0.136 RESID 103 (T): HA 3.861 3.861 4.070 -0.209 RESID 103 (T): C 176.493 176.493 176.616 -0.123 RESID 103 (T): CA 66.168 66.168 65.919 0.249 RESID 103 (T): CB 67.923 67.923 68.970 -1.047 RESID 103 (T): H 7.694 7.694 7.418 0.276 RESID 104 (L): N 119.248 119.248 121.482 -2.234 RESID 104 (L): HA 3.880 3.880 4.057 -0.177 RESID 104 (L): C 178.072 178.072 178.318 -0.246 RESID 104 (L): CA 58.046 58.046 58.362 -0.316 RESID 104 (L): CB 42.894 42.894 41.546 1.348 RESID 104 (L): H 8.530 8.530 8.764 -0.234 RESID 105 (Q): N 119.071 119.071 117.048 2.023 RESID 105 (Q): HA 3.968 3.968 3.873 0.095 RESID 105 (Q): C 178.675 178.675 178.312 0.363 RESID 105 (Q): CA 59.073 59.073 58.689 0.384 RESID 105 (Q): CB 27.968 27.968 27.735 0.233 RESID 105 (Q): H 8.623 8.623 7.770 0.853 RESID 106 (Q): N 117.946 117.946 118.745 -0.799 RESID 106 (Q): HA 4.039 4.039 4.107 -0.068 RESID 106 (Q): C 178.677 178.677 178.419 0.258 RESID 106 (Q): CA 58.715 58.715 58.089 0.626 RESID 106 (Q): CB 28.464 28.464 28.403 0.061 RESID 106 (Q): H 7.581 7.581 7.681 -0.100 RESID 107 (I): N 120.013 120.013 119.656 0.357 RESID 107 (I): HA 3.465 3.465 3.673 -0.208 RESID 107 (I): C 177.586 177.586 177.531 0.055 RESID 107 (I): CA 65.482 65.482 64.284 1.198 RESID 107 (I): CB 39.139 39.139 38.181 0.958 RESID 107 (I): H 7.801 7.801 7.976 -0.175 RESID 108 (I): N 117.686 117.686 121.509 -3.823 RESID 108 (I): HA 3.784 3.784 3.776 0.008 RESID 108 (I): C 179.171 179.171 178.515 0.656 RESID 108 (I): CA 65.603 65.603 65.525 0.078 RESID 108 (I): CB 38.241 38.241 37.668 0.573 RESID 108 (I): H 8.734 8.734 7.952 0.782 RESID 109 (S): N 114.198 114.198 115.255 -1.057 RESID 109 (S): HA 4.214 4.214 4.045 0.169 RESID 109 (S): C 176.381 176.381 176.174 0.207 RESID 109 (S): CA 61.564 61.564 61.298 0.266 RESID 109 (S): CB 62.831 62.831 62.597 0.234 RESID 109 (S): H 7.881 7.881 8.508 -0.627 RESID 110 (R): N 121.010 121.010 120.417 0.593 RESID 110 (R): HA 4.137 4.137 3.904 0.233 RESID 110 (R): C 178.636 178.636 178.155 0.481 RESID 110 (R): CA 58.376 58.376 58.617 -0.241 RESID 110 (R): CB 29.850 29.850 29.801 0.049 RESID 110 (R): H 7.550 7.550 7.228 0.322 RESID 111 (Y): N 117.243 117.243 115.955 1.288 RESID 111 (Y): HA 4.795 4.795 4.560 0.235 RESID 111 (Y): C 176.218 176.218 177.345 -1.127 RESID 111 (Y): CA 57.574 57.574 58.809 -1.236 RESID 111 (Y): CB 37.492 37.492 37.921 -0.429 RESID 111 (Y): H 7.496 7.496 7.792 -0.296 RESID 112 (K): N 121.040 121.040 121.258 -0.218 RESID 112 (K): HA 4.334 4.334 4.052 0.282 RESID 112 (K): C 177.437 177.437 178.382 -0.945 RESID 112 (K): CA 57.630 57.630 59.679 -2.049 RESID 112 (K): CB 32.590 32.590 32.126 0.465 RESID 112 (K): H 7.755 7.755 7.599 0.156 RESID 113 (D): N 120.593 120.593 117.751 2.842 RESID 113 (D): HA 4.637 4.637 4.427 0.210 RESID 113 (D): C 176.587 176.587 177.737 -1.150 RESID 113 (D): CB 41.093 41.093 40.804 0.289 RESID 113 (D): H 8.246 8.246 7.998 0.248 RESID 114 (A): N 123.721 123.721 121.463 2.258 RESID 114 (A): HA 4.349 4.349 4.228 0.121 RESID 114 (A): C 178.004 178.004 178.264 -0.260 RESID 114 (A): CA 52.886 52.886 53.062 -0.176 RESID 114 (A): CB 19.265 19.265 19.423 -0.158 RESID 114 (A): H 8.038 8.038 7.881 0.157 N HA C CA CB H RESID 3 (H): ----- -0.258 0.439 1.777 1.766 ----- RESID 4 (S): -1.439 0.484 1.347 -1.223 0.714 0.074 RESID 5 (G): 0.024 ----- -1.025 0.707 ----- -0.431 RESID 6 (A): 2.398 0.267 0.596 0.250 0.202 0.164 RESID 7 (A): -5.859 0.578 1.001 2.030 2.605 0.323 RESID 8 (I): 5.102 0.056 0.973 -1.362 -1.285 1.602 RESID 9 (F): 3.680 -0.401 -0.599 0.173 -1.916 -0.704 RESID 10 (E): 0.384 -0.316 -0.344 -0.363 -0.592 -0.203 RESID 11 (K): -5.617 -0.531 0.353 0.891 -1.643 -0.397 RESID 12 (V): 2.519 0.082 0.679 2.043 -0.420 0.562 RESID 13 (S): -0.066 -0.098 1.377 1.673 -0.658 0.268 RESID 14 (G): 1.858 ----- 0.486 2.180 ----- -1.013 RESID 15 (I): 3.625 0.430 1.277 -0.159 1.719 0.755 RESID 16 (I): -1.076 0.523 -0.581 -0.317 2.333 0.148 RESID 17 (A): -3.155 0.206 1.820 1.226 -0.350 0.146 RESID 18 (I): -1.229 0.183 -1.567 -0.431 0.682 0.189 RESID 19 (N): 1.324 0.265 -0.396 -0.299 1.032 0.317 RESID 20 (E): -2.592 0.161 -0.022 0.305 2.435 0.743 RESID 21 (D): 1.343 -0.130 -0.587 0.280 -1.799 0.585 RESID 22 (V): -2.367 -0.058 -2.437 -0.764 0.368 -0.418 RESID 23 (S): -0.473 0.221 ----- -6.847 2.501 -0.538 RESID 24 (P): ----- 0.175 -0.858 0.808 3.092 ----- RESID 25 (A): -8.420 0.132 -1.316 -0.250 1.292 -0.507 RESID 26 (E): -7.490 0.064 -0.551 -0.231 1.200 -0.311 RESID 27 (L): 2.015 0.195 -0.135 -0.444 0.766 -0.473 RESID 28 (T): -2.825 0.198 -0.750 -1.433 1.781 0.057 RESID 29 (W): -2.320 0.273 -0.568 -0.179 1.455 -0.051 RESID 30 (R): -3.302 0.441 -0.946 -0.876 1.630 -1.498 RESID 31 (S): -3.041 0.427 0.905 -0.359 0.860 -0.246 RESID 32 (T): 5.173 -0.232 0.287 1.420 -0.339 0.314 RESID 33 (D): -4.408 0.041 0.183 -0.699 ----- -0.037 RESID 34 (G): 2.080 ----- -0.542 0.462 ----- -0.378 RESID 35 (D): -0.056 -0.090 -0.829 0.810 -0.343 0.306 RESID 36 (K): 0.464 0.141 0.353 -0.400 -0.106 -0.315 RESID 37 (V): -0.346 0.183 0.147 0.473 0.771 -0.043 RESID 38 (H): 1.692 0.082 0.105 0.061 -0.113 0.562 RESID 39 (T): 4.447 0.200 0.429 0.412 -0.266 0.661 RESID 40 (V): 0.368 -0.317 0.888 -0.199 -1.418 0.225 RESID 41 (V): 1.552 -0.304 3.303 1.435 -0.574 0.156 RESID 42 (L): 1.167 -0.187 -2.441 1.658 0.416 0.899 RESID 43 (S): -2.885 1.568 -0.283 -1.037 -1.250 -1.402 RESID 44 (T): -4.070 0.286 -2.102 -1.054 0.275 -0.302 RESID 45 (I): -4.103 0.384 -1.943 -3.503 0.983 -0.853 RESID 46 (D): -1.433 0.286 -0.581 -1.549 2.776 0.791 RESID 47 (K): -3.316 0.174 -1.547 -0.634 0.933 0.098 RESID 48 (L): 3.076 0.265 -1.611 -0.966 0.858 0.562 RESID 49 (Q): 1.023 0.880 0.708 -1.780 0.960 0.724 RESID 50 (A): -3.485 0.770 0.670 -0.567 2.716 1.010 RESID 51 (T): -4.291 0.279 ----- -2.004 -0.412 -0.220 RESID 52 (P): ----- 0.251 0.547 -0.432 0.457 ----- RESID 53 (A): 3.193 -0.079 -0.813 0.491 -0.597 0.647 RESID 54 (S): -4.819 -0.126 0.258 -1.226 -0.166 -0.347 RESID 55 (S): 0.183 -0.101 1.084 0.163 0.195 -0.213 RESID 56 (E): -2.789 0.076 1.025 -0.399 -0.015 0.046 RESID 57 (K): -0.547 -0.048 -0.293 1.381 2.172 0.634 RESID 58 (M): -1.344 -0.233 -1.940 -0.482 2.604 0.121 RESID 59 (M): -2.611 0.881 0.736 -0.802 1.156 -0.937 RESID 60 (L): -5.022 0.509 0.551 -0.995 1.519 -0.475 RESID 61 (R): -0.387 -0.221 -1.117 0.569 1.610 0.558 RESID 62 (L): 3.664 0.166 0.119 0.815 -2.288 0.598 RESID 63 (I): -3.712 0.051 -0.075 0.705 -0.088 0.430 RESID 64 (G): 1.899 ----- -0.788 2.086 ----- 1.874 RESID 65 (K): -0.556 0.134 -0.612 -0.596 1.658 0.153 RESID 66 (V): -4.769 -0.204 0.832 1.612 -0.169 -0.033 RESID 67 (D): 9.286 -0.003 2.046 -0.943 -1.020 0.379 RESID 68 (E): 4.202 -0.273 0.015 1.269 -0.509 0.141 RESID 69 (S): 0.351 0.002 0.201 0.101 -0.021 0.289 RESID 70 (K): -0.171 -0.082 1.803 0.417 ----- -0.005 RESID 71 (K): 1.399 0.129 -0.381 0.546 ----- 0.035 RESID 72 (R): 6.324 -0.018 1.456 -0.320 1.427 0.129 RESID 73 (K): 1.848 0.359 0.288 -0.649 1.538 -0.165 RESID 74 (D): 2.294 -0.015 1.731 -0.654 0.029 0.173 RESID 75 (N): -0.794 0.087 0.990 -0.013 0.351 -0.131 RESID 76 (E): 0.972 -0.105 -0.359 -0.180 ----- -0.248 RESID 77 (G): 0.174 ----- 1.212 0.496 ----- 0.059 RESID 78 (N): 1.159 -0.198 0.664 0.932 -1.011 0.478 RESID 79 (E): -2.338 0.130 0.209 -0.024 2.889 -0.128 RESID 80 (V): 4.473 -0.317 0.672 0.905 -0.077 -0.110 RESID 81 (V): 7.348 -0.066 ----- 0.889 1.322 0.109 RESID 82 (P): ----- 0.054 -0.004 -0.454 ----- ----- RESID 83 (K): -2.080 0.350 ----- -1.367 ----- 0.107 RESID 84 (P): ----- -0.186 0.256 0.220 0.052 ----- RESID 85 (Q): 3.436 0.000 -0.020 -0.875 0.493 0.050 RESID 86 (R): 5.066 0.520 0.551 -0.926 1.632 -0.073 RESID 87 (H): -3.735 0.014 -0.125 -0.801 2.601 -0.359 RESID 88 (M): 1.183 0.916 -0.307 -0.308 2.561 -0.088 RESID 89 (F): -4.175 -0.440 -0.535 0.876 2.028 -0.153 RESID 90 (S): -2.194 0.718 -0.244 0.039 0.622 0.375 RESID 91 (F): -4.893 0.213 -0.960 -0.649 2.802 0.329 RESID 92 (N): -4.209 0.286 0.566 -0.775 1.023 0.391 RESID 93 (N): 2.390 -0.039 0.042 0.410 0.234 -0.499 RESID 94 (R): 7.038 -0.544 -0.213 0.291 ----- 0.479 RESID 95 (T): 0.093 -0.242 0.525 0.569 0.038 -0.098 RESID 96 (V): -0.333 0.015 0.618 -0.552 -0.000 -0.311 RESID 97 (M): 1.560 -1.322 -0.799 ----- ----- -0.231 RESID 98 (D): -2.463 -0.103 -0.293 0.268 -0.538 0.834 RESID 99 (N): 2.840 -0.118 1.347 0.380 -1.179 -0.110 RESID 100 (I): 0.403 -0.311 0.105 -1.665 -1.867 -0.187 RESID 101 (K): -0.109 -0.301 -1.971 0.513 0.775 0.419 RESID 102 (M): 2.147 -0.214 0.831 -0.275 -0.463 0.468 RESID 103 (T): 0.136 -0.209 -0.123 0.249 -1.047 0.276 RESID 104 (L): -2.234 -0.177 -0.246 -0.316 1.348 -0.234 RESID 105 (Q): 2.023 0.095 0.363 0.384 0.233 0.853 RESID 106 (Q): -0.799 -0.068 0.258 0.626 0.061 -0.100 RESID 107 (I): 0.357 -0.208 0.055 1.198 0.958 -0.175 RESID 108 (I): -3.823 0.008 0.656 0.078 0.573 0.782 RESID 109 (S): -1.057 0.169 0.207 0.266 0.234 -0.627 RESID 110 (R): 0.593 0.233 0.481 -0.241 0.049 0.322 RESID 111 (Y): 1.288 0.235 -1.127 -1.236 -0.429 -0.296 RESID 112 (K): -0.218 0.282 -0.945 -2.049 0.465 0.156 RESID 113 (D): 2.842 0.210 -1.150 ----- 0.289 0.248 RESID 114 (A): 2.258 0.121 -0.260 -0.176 -0.158 0.157 DATA CS_STAT_INFO N RMS: 3.211 ppm Count: 108 Average Difference: 0.134 +/- 3.223 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 118 Average Difference: -0.077 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 108 Average Difference: -0.013 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 111 Average Difference: 0.088 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 100 Average Difference: -0.506 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 108 Average Difference: -0.074 +/- 0.521 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 114.643 -1.226 RESID 2 (S): HA 4.355 4.355 4.633 -0.278 RESID 2 (S): CA 58.647 58.647 59.514 -0.867 RESID 2 (S): CB 63.504 63.504 63.720 -0.216 RESID 2 (S): H 8.096 8.096 8.404 -0.308 RESID 3 (H): HA 4.677 4.677 4.882 -0.205 RESID 3 (H): C 173.601 173.601 173.470 0.131 RESID 3 (H): CA 56.229 56.229 52.584 3.645 RESID 3 (H): CB 31.323 31.323 27.294 4.029 RESID 4 (S): N 113.555 113.555 114.416 -0.861 RESID 4 (S): HA 5.483 5.483 5.032 0.451 RESID 4 (S): C 173.624 173.624 173.044 0.580 RESID 4 (S): CA 56.904 56.904 58.253 -1.349 RESID 4 (S): CB 65.900 65.900 65.533 0.367 RESID 4 (S): H 7.865 7.865 7.604 0.261 RESID 5 (G): N 107.050 107.050 108.303 -1.253 RESID 5 (G): C 170.915 170.915 172.506 -1.591 RESID 5 (G): CA 45.417 45.417 43.899 1.518 RESID 5 (G): H 8.370 8.370 8.867 -0.497 RESID 6 (A): N 125.347 125.347 123.960 1.387 RESID 6 (A): HA 4.953 4.953 4.655 0.298 RESID 6 (A): C 176.816 176.816 176.247 0.569 RESID 6 (A): CA 52.605 52.605 52.007 0.598 RESID 6 (A): CB 19.373 19.373 18.886 0.487 RESID 6 (A): H 8.671 8.671 8.493 0.178 RESID 7 (A): N 120.077 120.077 125.875 -5.798 RESID 7 (A): HA 4.662 4.662 4.593 0.069 RESID 7 (A): C 176.697 176.697 176.026 0.671 RESID 7 (A): CA 51.668 51.668 49.607 2.061 RESID 7 (A): CB 24.048 24.048 21.690 2.358 RESID 7 (A): H 8.391 8.391 7.950 0.441 RESID 8 (I): N 125.517 125.517 118.301 7.216 RESID 8 (I): HA 4.987 4.987 5.222 -0.235 RESID 8 (I): C 175.327 175.327 174.886 0.441 RESID 8 (I): CA 59.844 59.844 60.355 -0.511 RESID 8 (I): CB 39.589 39.589 40.642 -1.053 RESID 8 (I): H 9.383 9.383 8.057 1.326 RESID 9 (F): N 128.853 128.853 125.513 3.340 RESID 9 (F): HA 4.317 4.317 4.639 -0.322 RESID 9 (F): C 173.920 173.920 174.684 -0.764 RESID 9 (F): CA 56.118 56.118 56.193 -0.075 RESID 9 (F): CB 39.825 39.825 42.022 -2.197 RESID 9 (F): H 8.467 8.467 9.198 -0.731 RESID 10 (E): N 126.396 126.396 127.263 -0.867 RESID 10 (E): HA 3.202 3.202 3.641 -0.439 RESID 10 (E): C 175.226 175.226 175.417 -0.191 RESID 10 (E): CA 56.680 56.680 57.371 -0.691 RESID 10 (E): CB 26.695 26.695 28.003 -1.308 RESID 10 (E): H 8.769 8.769 9.063 -0.294 RESID 11 (K): N 105.585 105.585 110.727 -5.142 RESID 11 (K): HA 3.402 3.402 3.917 -0.515 RESID 11 (K): C 175.596 175.596 175.153 0.443 RESID 11 (K): CA 58.448 58.448 57.602 0.846 RESID 11 (K): CB 30.134 30.134 31.368 -1.234 RESID 11 (K): H 7.931 7.931 8.277 -0.346 RESID 12 (V): N 123.819 123.819 121.522 2.297 RESID 12 (V): HA 4.417 4.417 4.383 0.034 RESID 12 (V): C 175.188 175.188 174.458 0.730 RESID 12 (V): CA 61.685 61.685 59.773 1.913 RESID 12 (V): CB 34.179 34.179 34.359 -0.180 RESID 12 (V): H 7.954 7.954 7.337 0.617 RESID 13 (S): N 121.981 121.981 123.275 -1.294 RESID 13 (S): HA 4.624 4.624 4.947 -0.323 RESID 13 (S): C 175.408 175.408 174.409 0.999 RESID 13 (S): CA 59.766 59.766 57.625 2.141 RESID 13 (S): CB 63.591 63.591 64.281 -0.690 RESID 13 (S): H 8.895 8.895 8.662 0.233 RESID 14 (G): N 113.215 113.215 111.550 1.665 RESID 14 (G): C 172.790 172.790 172.402 0.388 RESID 14 (G): CA 46.537 46.537 44.525 2.012 RESID 14 (G): H 8.287 8.287 9.547 -1.260 RESID 15 (I): N 123.244 123.244 119.735 3.509 RESID 15 (I): HA 4.820 4.820 4.380 0.440 RESID 15 (I): C 175.417 175.417 174.106 1.311 RESID 15 (I): CA 59.303 59.303 59.495 -0.192 RESID 15 (I): CB 41.796 41.796 40.082 1.714 RESID 15 (I): H 8.330 8.330 7.578 0.752 RESID 16 (I): N 127.640 127.640 128.699 -1.059 RESID 16 (I): HA 4.967 4.967 4.296 0.671 RESID 16 (I): C 173.248 173.248 173.717 -0.469 RESID 16 (I): CA 59.812 59.812 60.001 -0.189 RESID 16 (I): CB 41.723 41.723 39.295 2.428 RESID 16 (I): H 9.438 9.438 9.227 0.211 RESID 17 (A): N 127.760 127.760 130.753 -2.993 RESID 17 (A): HA 5.105 5.105 4.849 0.256 RESID 17 (A): C 177.510 177.510 175.393 2.117 RESID 17 (A): CA 51.445 51.445 50.179 1.266 RESID 17 (A): CB 22.161 22.161 22.583 -0.422 RESID 17 (A): H 8.968 8.968 8.510 0.458 RESID 18 (I): N 122.269 122.269 122.809 -0.540 RESID 18 (I): HA 4.591 4.591 4.373 0.218 RESID 18 (I): C 174.334 174.334 175.562 -1.228 RESID 18 (I): CA 60.656 60.656 60.221 0.435 RESID 18 (I): CB 39.064 39.064 38.343 0.721 RESID 18 (I): H 8.665 8.665 8.423 0.242 RESID 19 (N): N 127.568 127.568 126.895 0.673 RESID 19 (N): HA 5.080 5.080 4.694 0.386 RESID 19 (N): C 174.784 174.784 175.273 -0.489 RESID 19 (N): CA 51.638 51.638 53.235 -1.597 RESID 19 (N): CB 39.591 39.591 38.639 0.952 RESID 19 (N): H 9.378 9.378 8.880 0.498 RESID 20 (E): N 121.587 121.587 124.320 -2.733 RESID 20 (E): HA 4.703 4.703 4.406 0.297 RESID 20 (E): C 176.152 176.152 175.623 0.529 RESID 20 (E): CA 55.891 55.891 57.169 -1.278 RESID 20 (E): CB 30.867 30.867 30.166 0.701 RESID 20 (E): H 9.046 9.046 7.919 1.127 RESID 21 (D): N 121.077 121.077 117.237 3.840 RESID 21 (D): HA 4.619 4.619 4.816 -0.197 RESID 21 (D): C 175.688 175.688 176.671 -0.983 RESID 21 (D): CA 55.512 55.512 53.892 1.620 RESID 21 (D): CB 40.476 40.476 41.369 -0.893 RESID 21 (D): H 8.724 8.724 8.360 0.364 RESID 22 (V): N 113.035 113.035 115.407 -2.372 RESID 22 (V): HA 4.318 4.318 4.412 -0.094 RESID 22 (V): C 173.445 173.445 175.822 -2.377 RESID 22 (V): CA 59.049 59.049 60.245 -1.196 RESID 22 (V): CB 34.022 34.022 33.210 0.812 RESID 22 (V): H 6.844 6.844 7.236 -0.392 RESID 23 (S): N 114.945 114.945 114.903 0.042 RESID 23 (S): HA 4.735 4.735 4.473 0.262 RESID 23 (S): CA 53.765 53.765 60.741 -6.976 RESID 23 (S): CB 64.743 64.743 62.140 2.603 RESID 23 (S): H 8.046 8.046 8.566 -0.520 RESID 24 (P): HA 4.768 4.768 4.558 0.210 RESID 24 (P): C 174.807 174.807 175.780 -0.973 RESID 24 (P): CA 62.760 62.760 61.876 0.884 RESID 24 (P): CB 34.741 34.741 31.920 2.821 RESID 25 (A): N 120.415 120.415 128.809 -8.394 RESID 25 (A): HA 4.515 4.515 4.367 0.148 RESID 25 (A): C 175.790 175.790 177.036 -1.246 RESID 25 (A): CA 52.533 52.533 52.825 -0.291 RESID 25 (A): CB 20.582 20.582 19.336 1.246 RESID 25 (A): H 7.979 7.979 8.496 -0.517 RESID 26 (E): N 115.395 115.395 122.575 -7.180 RESID 26 (E): HA 5.039 5.039 4.989 0.050 RESID 26 (E): C 174.619 174.619 175.262 -0.643 RESID 26 (E): CA 54.029 54.029 54.278 -0.249 RESID 26 (E): CB 34.616 34.616 33.353 1.263 RESID 26 (E): H 7.851 7.851 8.166 -0.315 RESID 27 (L): N 124.661 124.661 122.693 1.968 RESID 27 (L): HA 5.026 5.026 4.838 0.188 RESID 27 (L): C 174.740 174.740 174.941 -0.201 RESID 27 (L): CA 53.781 53.781 54.137 -0.356 RESID 27 (L): CB 45.609 45.609 45.161 0.448 RESID 27 (L): H 8.898 8.898 9.290 -0.392 RESID 28 (T): N 121.731 121.731 124.695 -2.964 RESID 28 (T): HA 5.207 5.207 5.015 0.192 RESID 28 (T): C 172.661 172.661 173.613 -0.952 RESID 28 (T): CA 61.178 61.178 62.074 -0.896 RESID 28 (T): CB 71.422 71.422 69.325 2.097 RESID 28 (T): H 9.283 9.283 9.193 0.090 RESID 29 (W): N 128.950 128.950 131.246 -2.296 RESID 29 (W): HA 5.431 5.431 4.993 0.438 RESID 29 (W): C 173.939 173.939 174.255 -0.316 RESID 29 (W): CA 55.782 55.782 56.163 -0.381 RESID 29 (W): CB 32.177 32.177 30.339 1.838 RESID 29 (W): H 9.399 9.399 9.513 -0.114 RESID 30 (R): N 126.402 126.402 130.393 -3.991 RESID 30 (R): HA 4.829 4.829 4.368 0.461 RESID 30 (R): C 174.751 174.751 175.732 -0.981 RESID 30 (R): CA 53.389 53.389 54.122 -0.733 RESID 30 (R): CB 33.818 33.818 32.752 1.067 RESID 30 (R): H 7.613 7.613 9.129 -1.516 RESID 31 (S): N 118.353 118.353 123.139 -4.786 RESID 31 (S): HA 4.138 4.138 3.769 0.369 RESID 31 (S): C 176.426 176.426 175.450 0.976 RESID 31 (S): CA 58.013 58.013 58.477 -0.464 RESID 31 (S): CB 64.081 64.081 63.273 0.808 RESID 31 (S): H 8.086 8.086 8.364 -0.278 RESID 32 (T): N 119.213 119.213 114.304 4.909 RESID 32 (T): HA 3.856 3.856 4.077 -0.221 RESID 32 (T): C 175.664 175.664 175.467 0.197 RESID 32 (T): CA 66.142 66.142 64.717 1.425 RESID 32 (T): CB 68.446 68.446 68.757 -0.311 RESID 32 (T): H 8.556 8.556 8.227 0.329 RESID 33 (D): N 117.260 117.260 121.605 -4.345 RESID 33 (D): HA 4.627 4.627 4.580 0.047 RESID 33 (D): C 177.098 177.098 176.939 0.159 RESID 33 (D): CA 54.367 54.367 55.143 -0.776 RESID 33 (D): H 8.236 8.236 8.370 -0.134 RESID 34 (G): N 109.136 109.136 106.744 2.392 RESID 34 (G): C 173.778 173.778 174.121 -0.343 RESID 34 (G): CA 45.399 45.399 44.904 0.495 RESID 34 (G): H 7.935 7.935 8.185 -0.250 RESID 35 (D): N 117.913 117.913 119.576 -1.663 RESID 35 (D): HA 4.530 4.530 4.751 -0.221 RESID 35 (D): C 175.403 175.403 175.559 -0.156 RESID 35 (D): CA 54.811 54.811 54.271 0.540 RESID 35 (D): CB 41.042 41.042 41.700 -0.658 RESID 35 (D): H 8.271 8.271 8.181 0.090 RESID 36 (K): N 120.335 120.335 120.052 0.283 RESID 36 (K): HA 4.907 4.907 4.753 0.154 RESID 36 (K): C 174.651 174.651 174.170 0.481 RESID 36 (K): CA 55.407 55.407 55.229 0.178 RESID 36 (K): CB 35.834 35.834 35.476 0.358 RESID 36 (K): H 7.769 7.769 8.159 -0.390 RESID 37 (V): N 121.484 121.484 122.371 -0.887 RESID 37 (V): HA 5.315 5.315 5.233 0.082 RESID 37 (V): C 175.069 175.069 175.333 -0.264 RESID 37 (V): CA 60.098 60.098 59.747 0.351 RESID 37 (V): CB 36.058 36.058 35.495 0.563 RESID 37 (V): H 8.582 8.582 8.598 -0.016 RESID 38 (H): N 125.660 125.660 124.242 1.418 RESID 38 (H): HA 5.084 5.084 4.969 0.115 RESID 38 (H): C 173.268 173.268 173.207 0.061 RESID 38 (H): CA 56.068 56.068 56.119 -0.051 RESID 38 (H): CB 34.088 34.088 34.168 -0.080 RESID 38 (H): H 9.621 9.621 9.006 0.615 RESID 39 (T): N 124.752 124.752 120.717 4.035 RESID 39 (T): HA 5.139 5.139 5.028 0.111 RESID 39 (T): C 173.208 173.208 172.930 0.278 RESID 39 (T): CA 61.518 61.518 61.396 0.122 RESID 39 (T): CB 70.665 70.665 70.824 -0.159 RESID 39 (T): H 8.527 8.527 7.880 0.647 RESID 40 (V): N 126.002 126.002 126.512 -0.510 RESID 40 (V): HA 3.924 3.924 4.287 -0.363 RESID 40 (V): C 174.731 174.731 174.032 0.699 RESID 40 (V): CA 60.350 60.350 60.655 -0.305 RESID 40 (V): CB 34.365 34.365 36.091 -1.726 RESID 40 (V): H 9.388 9.388 9.251 0.137 RESID 41 (V): N 129.872 129.872 129.087 0.785 RESID 41 (V): HA 3.984 3.984 4.275 -0.291 RESID 41 (V): C 179.410 179.410 176.335 3.075 RESID 41 (V): CA 63.616 63.616 61.635 1.981 RESID 41 (V): CB 30.988 30.988 31.876 -0.888 RESID 41 (V): H 9.054 9.054 8.795 0.259 RESID 42 (L): N 130.076 130.076 128.435 1.641 RESID 42 (L): HA 3.954 3.954 4.092 -0.138 RESID 42 (L): C 176.121 176.121 178.143 -2.022 RESID 42 (L): CA 58.622 58.622 57.176 1.446 RESID 42 (L): CB 40.823 40.823 41.060 -0.237 RESID 42 (L): H 9.193 9.193 8.727 0.466 RESID 43 (S): N 109.703 109.703 112.447 -2.744 RESID 43 (S): HA 3.944 3.944 2.602 1.342 RESID 43 (S): C 175.455 175.455 175.697 -0.242 RESID 43 (S): CA 59.442 59.442 60.433 -0.991 RESID 43 (S): CB 61.299 61.299 62.767 -1.468 RESID 43 (S): H 6.961 6.961 8.371 -1.410 RESID 44 (T): N 110.409 110.409 114.685 -4.276 RESID 44 (T): HA 4.519 4.519 4.209 0.310 RESID 44 (T): C 173.493 173.493 175.436 -1.943 RESID 44 (T): CA 62.076 62.076 63.442 -1.366 RESID 44 (T): CB 69.788 69.788 69.575 0.213 RESID 44 (T): H 7.657 7.657 8.076 -0.419 RESID 45 (I): N 120.972 120.972 125.466 -4.494 RESID 45 (I): HA 4.325 4.325 4.098 0.227 RESID 45 (I): C 173.882 173.882 176.392 -2.510 RESID 45 (I): CA 58.040 58.040 61.468 -3.428 RESID 45 (I): CB 36.500 36.500 35.814 0.686 RESID 45 (I): H 7.089 7.089 7.828 -0.739 RESID 46 (D): N 126.759 126.759 126.977 -0.218 RESID 46 (D): HA 4.662 4.662 4.349 0.313 RESID 46 (D): C 175.424 175.424 175.724 -0.300 RESID 46 (D): CA 55.017 55.017 56.316 -1.299 RESID 46 (D): CB 44.583 44.583 41.634 2.949 RESID 46 (D): H 9.372 9.372 8.398 0.974 RESID 47 (K): N 111.663 111.663 111.560 0.103 RESID 47 (K): HA 4.753 4.753 4.448 0.305 RESID 47 (K): C 172.574 172.574 173.903 -1.329 RESID 47 (K): CA 54.615 54.615 55.208 -0.593 RESID 47 (K): CB 36.196 36.196 34.128 2.068 RESID 47 (K): H 7.522 7.522 7.282 0.240 RESID 48 (L): N 123.295 123.295 116.146 7.149 RESID 48 (L): HA 5.143 5.143 5.494 -0.351 RESID 48 (L): C 174.770 174.770 175.160 -0.390 RESID 48 (L): CA 52.936 52.936 52.907 0.028 RESID 48 (L): CB 45.580 45.580 44.804 0.776 RESID 48 (L): H 8.938 8.938 8.435 0.503 RESID 49 (Q): N 120.979 120.979 119.501 1.478 RESID 49 (Q): HA 5.512 5.512 4.766 0.746 RESID 49 (Q): C 174.626 174.626 174.132 0.494 RESID 49 (Q): CA 53.631 53.631 54.345 -0.714 RESID 49 (Q): CB 34.089 34.089 33.038 1.051 RESID 49 (Q): H 9.246 9.246 8.856 0.390 RESID 50 (A): N 122.440 122.440 122.446 -0.006 RESID 50 (A): HA 5.808 5.808 4.523 1.285 RESID 50 (A): C 177.277 177.277 176.660 0.617 RESID 50 (A): CA 50.621 50.621 51.615 -0.994 RESID 50 (A): CB 24.523 24.523 21.523 3.000 RESID 50 (A): H 9.365 9.365 8.223 1.142 RESID 51 (T): N 114.289 114.289 117.267 -2.978 RESID 51 (T): HA 4.615 4.615 4.268 0.347 RESID 51 (T): CA 59.197 59.197 60.899 -1.702 RESID 51 (T): CB 67.937 67.937 67.660 0.277 RESID 51 (T): H 8.368 8.368 8.138 0.230 RESID 52 (P): HA 4.531 4.531 4.303 0.228 RESID 52 (P): C 178.380 178.380 177.875 0.505 RESID 52 (P): CA 62.375 62.375 62.810 -0.435 RESID 52 (P): CB 32.640 32.640 32.102 0.538 RESID 53 (A): N 126.235 126.235 123.474 2.761 RESID 53 (A): HA 4.030 4.030 4.114 -0.084 RESID 53 (A): C 177.700 177.700 178.395 -0.695 RESID 53 (A): CA 54.795 54.795 54.208 0.587 RESID 53 (A): CB 18.019 18.019 18.798 -0.779 RESID 53 (A): H 9.122 9.122 8.379 0.743 RESID 54 (S): N 107.216 107.216 112.862 -5.646 RESID 54 (S): HA 4.238 4.238 4.372 -0.134 RESID 54 (S): C 174.957 174.957 174.381 0.576 RESID 54 (S): CA 58.260 58.260 59.164 -0.904 RESID 54 (S): CB 63.120 63.120 63.244 -0.124 RESID 54 (S): H 7.620 7.620 8.235 -0.615 RESID 55 (S): N 117.523 117.523 118.086 -0.563 RESID 55 (S): HA 4.469 4.469 4.529 -0.060 RESID 55 (S): C 174.952 174.952 173.949 1.003 RESID 55 (S): CA 57.500 57.500 57.940 -0.439 RESID 55 (S): CB 63.801 63.801 64.187 -0.386 RESID 55 (S): H 7.676 7.676 7.751 -0.075 RESID 56 (E): N 124.557 124.557 123.648 0.909 RESID 56 (E): HA 4.179 4.179 4.141 0.038 RESID 56 (E): C 177.924 177.924 176.597 1.327 RESID 56 (E): CA 57.661 57.661 57.868 -0.207 RESID 56 (E): CB 29.829 29.829 30.160 -0.331 RESID 56 (E): H 8.844 8.844 8.809 0.035 RESID 57 (K): N 119.220 119.220 119.303 -0.083 RESID 57 (K): HA 4.296 4.296 4.366 -0.070 RESID 57 (K): C 175.667 175.667 176.015 -0.348 RESID 57 (K): CA 55.855 55.855 55.310 0.545 RESID 57 (K): CB 33.855 33.855 32.829 1.026 RESID 57 (K): H 8.259 8.259 7.804 0.455 RESID 58 (M): N 123.270 123.270 123.388 -0.118 RESID 58 (M): HA 4.288 4.288 4.700 -0.412 RESID 58 (M): C 174.107 174.107 175.340 -1.233 RESID 58 (M): CA 55.067 55.067 53.974 1.093 RESID 58 (M): CB 35.381 35.381 32.477 2.904 RESID 58 (M): H 8.811 8.811 8.674 0.137 RESID 59 (M): N 120.490 120.490 122.448 -1.958 RESID 59 (M): HA 5.873 5.873 5.071 0.802 RESID 59 (M): C 174.459 174.459 173.863 0.596 RESID 59 (M): CA 54.903 54.903 55.399 -0.496 RESID 59 (M): CB 39.231 39.231 37.316 1.915 RESID 59 (M): H 8.395 8.395 9.390 -0.995 RESID 60 (L): N 118.105 118.105 122.434 -4.329 RESID 60 (L): HA 5.664 5.664 4.809 0.855 RESID 60 (L): C 175.664 175.664 175.304 0.360 RESID 60 (L): CA 53.128 53.128 53.726 -0.598 RESID 60 (L): CB 47.435 47.435 44.634 2.801 RESID 60 (L): H 9.103 9.103 9.310 -0.207 RESID 61 (R): N 120.757 120.757 120.828 -0.071 RESID 61 (R): HA 5.458 5.458 5.304 0.154 RESID 61 (R): C 173.515 173.515 174.538 -1.023 RESID 61 (R): CA 54.724 54.724 54.623 0.101 RESID 61 (R): CB 35.132 35.132 33.630 1.502 RESID 61 (R): H 9.287 9.287 8.453 0.834 RESID 62 (L): N 127.139 127.139 124.506 2.633 RESID 62 (L): HA 5.029 5.029 4.862 0.167 RESID 62 (L): C 175.440 175.440 175.257 0.183 RESID 62 (L): CA 54.400 54.400 53.600 0.800 RESID 62 (L): CB 43.103 43.103 45.690 -2.587 RESID 62 (L): H 9.307 9.307 8.557 0.750 RESID 63 (I): N 123.292 123.292 126.085 -2.793 RESID 63 (I): HA 4.588 4.588 4.680 -0.092 RESID 63 (I): C 176.319 176.319 176.075 0.244 RESID 63 (I): CA 59.387 59.387 58.904 0.483 RESID 63 (I): CB 38.121 38.121 39.184 -1.063 RESID 63 (I): H 8.891 8.891 8.918 -0.027 RESID 64 (G): N 115.565 115.565 111.030 4.535 RESID 64 (G): C 172.551 172.551 173.310 -0.759 RESID 64 (G): CA 45.429 45.429 43.197 2.232 RESID 64 (G): H 9.356 9.356 7.619 1.737 RESID 65 (K): N 119.442 119.442 120.919 -1.477 RESID 65 (K): HA 4.295 4.295 4.306 -0.011 RESID 65 (K): C 176.205 176.205 176.236 -0.031 RESID 65 (K): CA 56.588 56.588 56.779 -0.191 RESID 65 (K): CB 34.353 34.353 32.875 1.478 RESID 65 (K): H 8.361 8.361 8.242 0.119 RESID 66 (V): N 122.131 122.131 123.966 -1.835 RESID 66 (V): HA 4.086 4.086 4.248 -0.162 RESID 66 (V): C 175.265 175.265 174.980 0.285 RESID 66 (V): CA 62.063 62.063 61.510 0.553 RESID 66 (V): CB 33.264 33.264 32.752 0.512 RESID 66 (V): H 8.637 8.637 8.166 0.471 RESID 67 (D): N 125.510 125.510 118.606 6.904 RESID 67 (D): HA 4.727 4.727 4.680 0.047 RESID 67 (D): C 176.708 176.708 174.920 1.788 RESID 67 (D): CA 53.140 53.140 54.718 -1.578 RESID 67 (D): CB 40.930 40.930 41.415 -0.485 RESID 67 (D): H 8.460 8.460 8.305 0.155 RESID 68 (E): N 124.449 124.449 124.440 0.009 RESID 68 (E): HA 4.088 4.088 4.553 -0.465 RESID 68 (E): C 177.451 177.451 176.318 1.133 RESID 68 (E): CA 57.855 57.855 56.597 1.258 RESID 68 (E): CB 29.677 29.677 30.241 -0.564 RESID 68 (E): H 8.752 8.752 8.637 0.115 RESID 69 (S): N 115.515 115.515 114.091 1.424 RESID 69 (S): HA 4.329 4.329 4.483 -0.154 RESID 69 (S): C 175.277 175.277 174.831 0.446 RESID 69 (S): CA 60.139 60.139 59.333 0.806 RESID 69 (S): CB 63.223 63.223 63.692 -0.469 RESID 69 (S): H 8.497 8.497 8.295 0.202 RESID 70 (K): N 121.733 121.733 120.841 0.892 RESID 70 (K): HA 4.410 4.410 4.318 0.092 RESID 70 (K): C 177.124 177.124 176.390 0.734 RESID 70 (K): CA 55.324 55.324 56.398 -1.074 RESID 70 (K): H 7.689 7.689 7.850 -0.161 RESID 71 (K): N 121.012 121.012 118.816 2.196 RESID 71 (K): HA 4.407 4.407 3.914 0.493 RESID 71 (K): C 176.175 176.175 175.412 0.763 RESID 71 (K): CA 56.612 56.612 57.061 -0.449 RESID 71 (K): H 7.750 7.750 8.428 -0.678 RESID 72 (R): N 122.064 122.064 120.020 2.044 RESID 72 (R): HA 4.601 4.601 4.726 -0.125 RESID 72 (R): C 175.228 175.228 174.984 0.244 RESID 72 (R): CA 54.929 54.929 54.331 0.598 RESID 72 (R): CB 32.325 32.325 31.631 0.694 RESID 72 (R): H 8.420 8.420 8.173 0.247 RESID 73 (K): N 121.217 121.217 119.886 1.331 RESID 73 (K): HA 4.933 4.933 4.608 0.325 RESID 73 (K): C 177.010 177.010 176.687 0.323 RESID 73 (K): CA 55.205 55.205 56.062 -0.856 RESID 73 (K): CB 34.680 34.680 32.882 1.798 RESID 73 (K): H 8.401 8.401 8.446 -0.045 RESID 74 (D): N 122.025 122.025 119.744 2.281 RESID 74 (D): HA 4.710 4.710 4.840 -0.130 RESID 74 (D): C 177.475 177.475 175.471 2.004 RESID 74 (D): CA 52.756 52.756 53.940 -1.184 RESID 74 (D): CB 41.022 41.022 40.558 0.464 RESID 74 (D): H 8.582 8.582 8.439 0.143 RESID 75 (N): N 116.228 116.228 115.411 0.817 RESID 75 (N): HA 4.536 4.536 4.466 0.070 RESID 75 (N): C 175.999 175.999 175.128 0.871 RESID 75 (N): CA 54.853 54.853 54.549 0.304 RESID 75 (N): CB 38.132 38.132 36.929 1.203 RESID 75 (N): H 8.433 8.433 8.752 -0.319 RESID 76 (E): N 118.958 118.958 118.095 0.863 RESID 76 (E): HA 4.381 4.381 4.500 -0.119 RESID 76 (E): C 176.556 176.556 177.067 -0.511 RESID 76 (E): CA 56.163 56.163 56.355 -0.192 RESID 76 (E): H 8.162 8.162 8.326 -0.164 RESID 77 (G): N 108.062 108.062 108.013 0.049 RESID 77 (G): C 174.247 174.247 172.874 1.373 RESID 77 (G): CA 45.210 45.210 44.645 0.565 RESID 77 (G): H 8.106 8.106 8.071 0.035 RESID 78 (N): N 119.929 119.929 118.385 1.544 RESID 78 (N): HA 4.746 4.746 4.857 -0.111 RESID 78 (N): C 175.035 175.035 174.185 0.850 RESID 78 (N): CA 52.795 52.795 52.398 0.397 RESID 78 (N): CB 38.945 38.945 40.161 -1.216 RESID 78 (N): H 8.569 8.569 8.190 0.379 RESID 79 (E): N 121.658 121.658 125.026 -3.368 RESID 79 (E): HA 4.481 4.481 4.257 0.224 RESID 79 (E): C 176.302 176.302 176.191 0.111 RESID 79 (E): CA 56.662 56.662 57.595 -0.933 RESID 79 (E): CB 30.643 30.643 29.214 1.429 RESID 79 (E): H 8.691 8.691 8.745 -0.054 RESID 80 (V): N 123.997 123.997 119.597 4.400 RESID 80 (V): HA 4.255 4.255 4.619 -0.364 RESID 80 (V): C 175.544 175.544 174.348 1.196 RESID 80 (V): CA 61.293 61.293 59.688 1.605 RESID 80 (V): CB 33.543 33.543 34.873 -1.330 RESID 80 (V): H 8.581 8.581 8.329 0.252 RESID 81 (V): N 126.545 126.545 119.377 7.168 RESID 81 (V): HA 4.426 4.426 4.487 -0.061 RESID 81 (V): CA 59.551 59.551 59.445 0.106 RESID 81 (V): CB 32.894 32.894 31.811 1.083 RESID 81 (V): H 8.407 8.407 8.271 0.136 RESID 82 (P): HA 4.432 4.432 4.344 0.088 RESID 82 (P): C 176.036 176.036 176.879 -0.843 RESID 82 (P): CA 62.565 62.565 63.132 -0.567 RESID 83 (K): N 121.727 121.727 126.657 -4.930 RESID 83 (K): HA 4.551 4.551 4.278 0.273 RESID 83 (K): CA 53.779 53.779 56.111 -2.332 RESID 83 (K): H 8.316 8.316 8.360 -0.044 RESID 84 (P): HA 4.293 4.293 4.435 -0.142 RESID 84 (P): C 176.883 176.883 175.853 1.030 RESID 84 (P): CA 62.476 62.476 62.357 0.119 RESID 84 (P): CB 32.441 32.441 32.478 -0.037 RESID 85 (Q): N 121.423 121.423 118.890 2.533 RESID 85 (Q): HA 4.145 4.145 4.210 -0.065 RESID 85 (Q): C 175.026 175.026 174.941 0.085 RESID 85 (Q): CA 56.041 56.041 55.789 0.252 RESID 85 (Q): CB 29.809 29.809 29.056 0.753 RESID 85 (Q): H 8.471 8.471 8.293 0.178 RESID 86 (R): N 120.972 120.972 125.879 -4.907 RESID 86 (R): HA 5.187 5.187 4.703 0.484 RESID 86 (R): C 175.091 175.091 175.581 -0.490 RESID 86 (R): CA 54.392 54.392 54.974 -0.582 RESID 86 (R): CB 33.428 33.428 31.128 2.300 RESID 86 (R): H 8.265 8.265 8.465 -0.200 RESID 87 (H): N 120.390 120.390 126.057 -5.667 RESID 87 (H): HA 4.745 4.745 4.633 0.112 RESID 87 (H): C 173.730 173.730 173.855 -0.125 RESID 87 (H): CA 54.207 54.207 54.638 -0.431 RESID 87 (H): CB 33.597 33.597 30.431 3.166 RESID 87 (H): H 8.590 8.590 9.014 -0.424 RESID 88 (M): N 126.611 126.611 125.441 1.170 RESID 88 (M): HA 5.320 5.320 4.382 0.938 RESID 88 (M): C 173.520 173.520 174.022 -0.502 RESID 88 (M): CA 54.782 54.782 55.356 -0.574 RESID 88 (M): CB 35.451 35.451 33.038 2.413 RESID 88 (M): H 8.716 8.716 8.733 -0.017 RESID 89 (F): N 122.328 122.328 125.362 -3.034 RESID 89 (F): HA 5.210 5.210 5.499 -0.289 RESID 89 (F): C 174.448 174.448 175.145 -0.697 RESID 89 (F): CA 56.452 56.452 55.769 0.683 RESID 89 (F): CB 44.088 44.088 41.684 2.405 RESID 89 (F): H 8.989 8.989 9.165 -0.176 RESID 90 (S): N 116.094 116.094 118.583 -2.489 RESID 90 (S): HA 5.681 5.681 4.918 0.763 RESID 90 (S): C 173.094 173.094 173.683 -0.589 RESID 90 (S): CA 56.645 56.645 57.076 -0.431 RESID 90 (S): CB 64.824 64.824 64.282 0.542 RESID 90 (S): H 8.680 8.680 8.470 0.210 RESID 91 (F): N 120.812 120.812 126.095 -5.283 RESID 91 (F): HA 4.894 4.894 4.607 0.287 RESID 91 (F): C 174.500 174.500 175.840 -1.340 RESID 91 (F): CA 57.402 57.402 57.719 -0.317 RESID 91 (F): CB 43.327 43.327 40.349 2.978 RESID 91 (F): H 9.050 9.050 8.341 0.709 RESID 92 (N): N 115.876 115.876 120.113 -4.237 RESID 92 (N): HA 5.102 5.102 4.776 0.327 RESID 92 (N): C 174.901 174.901 174.636 0.265 RESID 92 (N): CA 52.207 52.207 52.329 -0.122 RESID 92 (N): CB 39.864 39.864 38.816 1.048 RESID 92 (N): H 9.135 9.135 8.851 0.284 RESID 93 (N): N 118.335 118.335 116.600 1.735 RESID 93 (N): HA 4.901 4.901 4.889 0.012 RESID 93 (N): C 174.579 174.579 174.462 0.117 RESID 93 (N): CA 53.028 53.028 52.730 0.298 RESID 93 (N): CB 41.802 41.802 41.333 0.469 RESID 93 (N): H 7.271 7.271 7.732 -0.461 RESID 94 (R): N 129.027 129.027 120.767 8.260 RESID 94 (R): HA 3.865 3.865 4.350 -0.485 RESID 94 (R): C 176.782 176.782 176.816 -0.034 RESID 94 (R): CA 59.051 59.051 58.711 0.340 RESID 94 (R): H 9.334 9.334 8.738 0.596 RESID 95 (T): N 115.756 115.756 116.065 -0.309 RESID 95 (T): HA 4.028 4.028 4.157 -0.129 RESID 95 (T): C 176.742 176.742 176.350 0.392 RESID 95 (T): CA 66.325 66.325 66.575 -0.250 RESID 95 (T): CB 68.281 68.281 68.177 0.103 RESID 95 (T): H 8.000 8.000 7.955 0.045 RESID 96 (V): N 121.852 121.852 120.387 1.465 RESID 96 (V): HA 3.796 3.796 3.798 -0.002 RESID 96 (V): C 177.587 177.587 177.108 0.479 RESID 96 (V): CA 65.958 65.958 66.242 -0.284 RESID 96 (V): CB 32.027 32.027 31.987 0.040 RESID 96 (V): H 7.609 7.609 8.128 -0.519 RESID 97 (M): N 117.469 117.469 118.639 -1.170 RESID 97 (M): HA 2.337 2.337 4.224 -1.887 RESID 97 (M): C 177.257 177.257 177.390 -0.133 RESID 97 (M): H 7.337 7.337 7.523 -0.186 RESID 98 (D): N 118.162 118.162 119.320 -1.158 RESID 98 (D): HA 4.316 4.316 4.386 -0.070 RESID 98 (D): C 178.771 178.771 178.806 -0.035 RESID 98 (D): CA 57.554 57.554 58.014 -0.460 RESID 98 (D): CB 39.779 39.779 40.354 -0.575 RESID 98 (D): H 8.729 8.729 7.967 0.762 RESID 99 (N): N 120.303 120.303 116.981 3.322 RESID 99 (N): HA 4.469 4.469 4.609 -0.140 RESID 99 (N): C 178.220 178.220 176.815 1.405 RESID 99 (N): CA 56.094 56.094 56.092 0.002 RESID 99 (N): CB 38.372 38.372 39.509 -1.137 RESID 99 (N): H 8.104 8.104 7.600 0.504 RESID 100 (I): N 121.160 121.160 121.299 -0.139 RESID 100 (I): HA 3.646 3.646 4.095 -0.449 RESID 100 (I): C 177.361 177.361 177.494 -0.133 RESID 100 (I): CA 62.746 62.746 63.116 -0.370 RESID 100 (I): CB 35.702 35.702 37.617 -1.915 RESID 100 (I): H 8.020 8.020 8.179 -0.159 RESID 101 (K): N 120.747 120.747 120.175 0.572 RESID 101 (K): HA 3.684 3.684 3.910 -0.226 RESID 101 (K): C 177.127 177.127 179.135 -2.008 RESID 101 (K): CA 60.160 60.160 60.058 0.102 RESID 101 (K): CB 32.997 32.997 32.289 0.708 RESID 101 (K): H 8.907 8.907 8.413 0.494 RESID 102 (M): N 116.126 116.126 116.076 0.050 RESID 102 (M): HA 4.245 4.245 4.461 -0.216 RESID 102 (M): C 178.941 178.941 178.453 0.488 RESID 102 (M): CA 58.367 58.367 58.612 -0.245 RESID 102 (M): CB 32.055 32.055 32.442 -0.387 RESID 102 (M): H 8.002 8.002 7.514 0.488 RESID 103 (T): N 117.988 117.988 116.805 1.183 RESID 103 (T): HA 3.861 3.861 4.028 -0.167 RESID 103 (T): C 176.493 176.493 176.815 -0.322 RESID 103 (T): CA 66.168 66.168 66.193 -0.025 RESID 103 (T): CB 67.923 67.923 68.423 -0.500 RESID 103 (T): H 7.694 7.694 7.785 -0.091 RESID 104 (L): N 119.248 119.248 121.628 -2.380 RESID 104 (L): HA 3.880 3.880 4.096 -0.216 RESID 104 (L): C 178.072 178.072 178.408 -0.336 RESID 104 (L): CA 58.046 58.046 58.226 -0.180 RESID 104 (L): CB 42.894 42.894 40.981 1.913 RESID 104 (L): H 8.530 8.530 8.810 -0.280 RESID 105 (Q): N 119.071 119.071 118.154 0.917 RESID 105 (Q): HA 3.968 3.968 3.842 0.126 RESID 105 (Q): C 178.675 178.675 178.358 0.317 RESID 105 (Q): CA 59.073 59.073 59.161 -0.088 RESID 105 (Q): CB 27.968 27.968 28.474 -0.505 RESID 105 (Q): H 8.623 8.623 7.698 0.925 RESID 106 (Q): N 117.946 117.946 118.095 -0.149 RESID 106 (Q): HA 4.039 4.039 4.068 -0.029 RESID 106 (Q): C 178.677 178.677 178.430 0.247 RESID 106 (Q): CA 58.715 58.715 58.306 0.409 RESID 106 (Q): CB 28.464 28.464 28.205 0.259 RESID 106 (Q): H 7.581 7.581 8.059 -0.478 RESID 107 (I): N 120.013 120.013 118.828 1.185 RESID 107 (I): HA 3.465 3.465 3.765 -0.300 RESID 107 (I): C 177.586 177.586 178.021 -0.435 RESID 107 (I): CA 65.482 65.482 64.118 1.364 RESID 107 (I): CB 39.139 39.139 38.321 0.818 RESID 107 (I): H 7.801 7.801 7.961 -0.160 RESID 108 (I): N 117.686 117.686 122.428 -4.742 RESID 108 (I): HA 3.784 3.784 3.782 0.002 RESID 108 (I): C 179.171 179.171 178.332 0.839 RESID 108 (I): CA 65.603 65.603 63.456 2.147 RESID 108 (I): CB 38.241 38.241 36.096 2.145 RESID 108 (I): H 8.734 8.734 8.381 0.353 RESID 109 (S): N 114.198 114.198 114.918 -0.720 RESID 109 (S): HA 4.214 4.214 4.117 0.097 RESID 109 (S): C 176.381 176.381 176.920 -0.539 RESID 109 (S): CA 61.564 61.564 61.559 0.005 RESID 109 (S): CB 62.831 62.831 62.724 0.107 RESID 109 (S): H 7.881 7.881 8.276 -0.395 RESID 110 (R): N 121.010 121.010 119.842 1.168 RESID 110 (R): HA 4.137 4.137 3.898 0.239 RESID 110 (R): C 178.636 178.636 177.485 1.151 RESID 110 (R): CA 58.376 58.376 58.422 -0.046 RESID 110 (R): CB 29.850 29.850 29.976 -0.126 RESID 110 (R): H 7.550 7.550 7.226 0.324 RESID 111 (Y): N 117.243 117.243 112.860 4.383 RESID 111 (Y): HA 4.795 4.795 4.690 0.105 RESID 111 (Y): C 176.218 176.218 175.712 0.506 RESID 111 (Y): CA 57.574 57.574 57.185 0.389 RESID 111 (Y): CB 37.492 37.492 37.112 0.380 RESID 111 (Y): H 7.496 7.496 7.646 -0.150 RESID 112 (K): N 121.040 121.040 118.295 2.745 RESID 112 (K): HA 4.334 4.334 4.462 -0.128 RESID 112 (K): C 177.437 177.437 176.862 0.575 RESID 112 (K): CA 57.630 57.630 56.530 1.100 RESID 112 (K): CB 32.590 32.590 33.762 -1.172 RESID 112 (K): H 7.755 7.755 7.892 -0.137 RESID 113 (D): N 120.593 120.593 120.472 0.121 RESID 113 (D): HA 4.637 4.637 4.460 0.177 RESID 113 (D): C 176.587 176.587 177.715 -1.128 RESID 113 (D): CB 41.093 41.093 41.036 0.057 RESID 113 (D): H 8.246 8.246 8.036 0.210 RESID 114 (A): N 123.721 123.721 121.648 2.073 RESID 114 (A): HA 4.349 4.349 4.119 0.230 RESID 114 (A): C 178.004 178.004 178.005 -0.001 RESID 114 (A): CA 52.886 52.886 53.956 -1.070 RESID 114 (A): CB 19.265 19.265 18.863 0.402 RESID 114 (A): H 8.038 8.038 7.977 0.061 N HA C CA CB H RESID 3 (H): ----- -0.205 0.131 3.645 4.029 ----- RESID 4 (S): -0.861 0.451 0.580 -1.349 0.367 0.261 RESID 5 (G): -1.253 ----- -1.591 1.518 ----- -0.497 RESID 6 (A): 1.387 0.298 0.569 0.598 0.487 0.178 RESID 7 (A): -5.798 0.069 0.671 2.061 2.358 0.441 RESID 8 (I): 7.216 -0.235 0.441 -0.511 -1.053 1.326 RESID 9 (F): 3.340 -0.322 -0.764 -0.075 -2.197 -0.731 RESID 10 (E): -0.867 -0.439 -0.191 -0.691 -1.308 -0.294 RESID 11 (K): -5.142 -0.515 0.443 0.846 -1.234 -0.346 RESID 12 (V): 2.297 0.034 0.730 1.913 -0.180 0.617 RESID 13 (S): -1.294 -0.323 0.999 2.141 -0.690 0.233 RESID 14 (G): 1.665 ----- 0.388 2.012 ----- -1.260 RESID 15 (I): 3.509 0.440 1.311 -0.192 1.714 0.752 RESID 16 (I): -1.059 0.671 -0.469 -0.189 2.428 0.211 RESID 17 (A): -2.993 0.256 2.117 1.266 -0.422 0.458 RESID 18 (I): -0.540 0.218 -1.228 0.435 0.721 0.242 RESID 19 (N): 0.673 0.386 -0.489 -1.597 0.952 0.498 RESID 20 (E): -2.733 0.297 0.529 -1.278 0.701 1.127 RESID 21 (D): 3.840 -0.197 -0.983 1.620 -0.893 0.364 RESID 22 (V): -2.372 -0.094 -2.377 -1.196 0.812 -0.392 RESID 23 (S): 0.042 0.262 ----- -6.976 2.603 -0.520 RESID 24 (P): ----- 0.210 -0.973 0.884 2.821 ----- RESID 25 (A): -8.394 0.148 -1.246 -0.291 1.246 -0.517 RESID 26 (E): -7.180 0.050 -0.643 -0.249 1.263 -0.315 RESID 27 (L): 1.968 0.188 -0.201 -0.356 0.448 -0.392 RESID 28 (T): -2.964 0.192 -0.952 -0.896 2.097 0.090 RESID 29 (W): -2.296 0.438 -0.316 -0.381 1.838 -0.114 RESID 30 (R): -3.991 0.461 -0.981 -0.733 1.067 -1.516 RESID 31 (S): -4.786 0.369 0.976 -0.464 0.808 -0.278 RESID 32 (T): 4.909 -0.221 0.197 1.425 -0.311 0.329 RESID 33 (D): -4.345 0.047 0.159 -0.776 ----- -0.134 RESID 34 (G): 2.392 ----- -0.343 0.495 ----- -0.250 RESID 35 (D): -1.663 -0.221 -0.156 0.540 -0.658 0.090 RESID 36 (K): 0.283 0.154 0.481 0.178 0.358 -0.390 RESID 37 (V): -0.887 0.082 -0.264 0.351 0.563 -0.016 RESID 38 (H): 1.418 0.115 0.061 -0.051 -0.080 0.615 RESID 39 (T): 4.035 0.111 0.278 0.122 -0.159 0.647 RESID 40 (V): -0.510 -0.363 0.699 -0.305 -1.726 0.137 RESID 41 (V): 0.785 -0.291 3.075 1.981 -0.888 0.259 RESID 42 (L): 1.641 -0.138 -2.022 1.446 -0.237 0.466 RESID 43 (S): -2.744 1.342 -0.242 -0.991 -1.468 -1.410 RESID 44 (T): -4.276 0.310 -1.943 -1.366 0.213 -0.419 RESID 45 (I): -4.494 0.227 -2.510 -3.428 0.686 -0.739 RESID 46 (D): -0.218 0.313 -0.300 -1.299 2.949 0.974 RESID 47 (K): 0.103 0.305 -1.329 -0.593 2.068 0.240 RESID 48 (L): 7.149 -0.351 -0.390 0.028 0.776 0.503 RESID 49 (Q): 1.478 0.746 0.494 -0.714 1.051 0.390 RESID 50 (A): -0.006 1.285 0.617 -0.994 3.000 1.142 RESID 51 (T): -2.978 0.347 ----- -1.702 0.277 0.230 RESID 52 (P): ----- 0.228 0.505 -0.435 0.538 ----- RESID 53 (A): 2.761 -0.084 -0.695 0.587 -0.779 0.743 RESID 54 (S): -5.646 -0.134 0.576 -0.904 -0.124 -0.615 RESID 55 (S): -0.563 -0.060 1.003 -0.439 -0.386 -0.075 RESID 56 (E): 0.909 0.038 1.327 -0.207 -0.331 0.035 RESID 57 (K): -0.083 -0.070 -0.348 0.545 1.026 0.455 RESID 58 (M): -0.118 -0.412 -1.233 1.093 2.904 0.137 RESID 59 (M): -1.958 0.802 0.596 -0.496 1.915 -0.995 RESID 60 (L): -4.329 0.855 0.360 -0.598 2.801 -0.207 RESID 61 (R): -0.071 0.154 -1.023 0.101 1.502 0.834 RESID 62 (L): 2.633 0.167 0.183 0.800 -2.587 0.750 RESID 63 (I): -2.793 -0.092 0.244 0.483 -1.063 -0.027 RESID 64 (G): 4.535 ----- -0.759 2.232 ----- 1.737 RESID 65 (K): -1.477 -0.011 -0.031 -0.191 1.478 0.119 RESID 66 (V): -1.835 -0.162 0.285 0.553 0.512 0.471 RESID 67 (D): 6.904 0.047 1.788 -1.578 -0.485 0.155 RESID 68 (E): 0.009 -0.465 1.133 1.258 -0.564 0.115 RESID 69 (S): 1.424 -0.154 0.446 0.806 -0.469 0.202 RESID 70 (K): 0.892 0.092 0.734 -1.074 ----- -0.161 RESID 71 (K): 2.196 0.493 0.763 -0.449 ----- -0.678 RESID 72 (R): 2.044 -0.125 0.244 0.598 0.694 0.247 RESID 73 (K): 1.331 0.325 0.323 -0.856 1.798 -0.045 RESID 74 (D): 2.281 -0.130 2.004 -1.184 0.464 0.143 RESID 75 (N): 0.817 0.070 0.871 0.304 1.203 -0.319 RESID 76 (E): 0.863 -0.119 -0.511 -0.192 ----- -0.164 RESID 77 (G): 0.049 ----- 1.373 0.565 ----- 0.035 RESID 78 (N): 1.544 -0.111 0.850 0.397 -1.216 0.379 RESID 79 (E): -3.368 0.224 0.111 -0.933 1.429 -0.054 RESID 80 (V): 4.400 -0.364 1.196 1.605 -1.330 0.252 RESID 81 (V): 7.168 -0.061 ----- 0.106 1.083 0.136 RESID 82 (P): ----- 0.088 -0.843 -0.567 ----- ----- RESID 83 (K): -4.930 0.273 ----- -2.332 ----- -0.044 RESID 84 (P): ----- -0.142 1.030 0.119 -0.037 ----- RESID 85 (Q): 2.533 -0.065 0.085 0.252 0.753 0.178 RESID 86 (R): -4.907 0.484 -0.490 -0.582 2.300 -0.200 RESID 87 (H): -5.667 0.112 -0.125 -0.431 3.166 -0.424 RESID 88 (M): 1.170 0.938 -0.502 -0.574 2.413 -0.017 RESID 89 (F): -3.034 -0.289 -0.697 0.683 2.405 -0.176 RESID 90 (S): -2.489 0.763 -0.589 -0.431 0.542 0.210 RESID 91 (F): -5.283 0.287 -1.340 -0.317 2.978 0.709 RESID 92 (N): -4.237 0.327 0.265 -0.122 1.048 0.284 RESID 93 (N): 1.735 0.012 0.117 0.298 0.469 -0.461 RESID 94 (R): 8.260 -0.485 -0.034 0.340 ----- 0.596 RESID 95 (T): -0.309 -0.129 0.392 -0.250 0.103 0.045 RESID 96 (V): 1.465 -0.002 0.479 -0.284 0.040 -0.519 RESID 97 (M): -1.170 -1.887 -0.133 ----- ----- -0.186 RESID 98 (D): -1.158 -0.070 -0.035 -0.460 -0.575 0.762 RESID 99 (N): 3.322 -0.140 1.405 0.002 -1.137 0.504 RESID 100 (I): -0.139 -0.449 -0.133 -0.370 -1.915 -0.159 RESID 101 (K): 0.572 -0.226 -2.008 0.102 0.708 0.494 RESID 102 (M): 0.050 -0.216 0.488 -0.245 -0.387 0.488 RESID 103 (T): 1.183 -0.167 -0.322 -0.025 -0.500 -0.091 RESID 104 (L): -2.380 -0.216 -0.336 -0.180 1.913 -0.280 RESID 105 (Q): 0.917 0.126 0.317 -0.088 -0.505 0.925 RESID 106 (Q): -0.149 -0.029 0.247 0.409 0.259 -0.478 RESID 107 (I): 1.185 -0.300 -0.435 1.364 0.818 -0.160 RESID 108 (I): -4.742 0.002 0.839 2.147 2.145 0.353 RESID 109 (S): -0.720 0.097 -0.539 0.005 0.107 -0.395 RESID 110 (R): 1.168 0.239 1.151 -0.046 -0.126 0.324 RESID 111 (Y): 4.383 0.105 0.506 0.389 0.380 -0.150 RESID 112 (K): 2.745 -0.128 0.575 1.100 -1.172 -0.137 RESID 113 (D): 0.121 0.177 -1.128 ----- 0.057 0.210 RESID 114 (A): 2.073 0.230 -0.001 -1.070 0.402 0.061 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 108 Average Difference: 0.145 +/- 3.218 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 118 Average Difference: -0.064 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 108 Average Difference: -0.033 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 111 Average Difference: 0.033 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.434 ppm Count: 100 Average Difference: -0.536 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 108 Average Difference: -0.073 +/- 0.529 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 116.726 -3.309 RESID 2 (S): HA 4.355 4.355 4.337 0.018 RESID 2 (S): CA 58.647 58.647 60.337 -1.690 RESID 2 (S): CB 63.504 63.504 63.254 0.250 RESID 2 (S): H 8.096 8.096 8.382 -0.286 RESID 3 (H): HA 4.677 4.677 4.749 -0.072 RESID 3 (H): C 173.601 173.601 173.151 0.450 RESID 3 (H): CA 56.229 56.229 53.273 2.956 RESID 3 (H): CB 31.323 31.323 26.992 4.331 RESID 4 (S): N 113.555 113.555 113.923 -0.368 RESID 4 (S): HA 5.483 5.483 4.966 0.517 RESID 4 (S): C 173.624 173.624 172.871 0.753 RESID 4 (S): CA 56.904 56.904 58.401 -1.498 RESID 4 (S): CB 65.900 65.900 65.421 0.478 RESID 4 (S): H 7.865 7.865 7.730 0.135 RESID 5 (G): N 107.050 107.050 107.057 -0.007 RESID 5 (G): C 170.915 170.915 171.966 -1.051 RESID 5 (G): CA 45.417 45.417 44.371 1.046 RESID 5 (G): H 8.370 8.370 8.836 -0.466 RESID 6 (A): N 125.347 125.347 123.404 1.943 RESID 6 (A): HA 4.953 4.953 4.622 0.331 RESID 6 (A): C 176.816 176.816 176.148 0.668 RESID 6 (A): CA 52.605 52.605 52.273 0.332 RESID 6 (A): CB 19.373 19.373 19.021 0.352 RESID 6 (A): H 8.671 8.671 8.503 0.168 RESID 7 (A): N 120.077 120.077 126.031 -5.954 RESID 7 (A): HA 4.662 4.662 4.088 0.574 RESID 7 (A): C 176.697 176.697 175.812 0.885 RESID 7 (A): CA 51.668 51.668 49.663 2.005 RESID 7 (A): CB 24.048 24.048 21.342 2.706 RESID 7 (A): H 8.391 8.391 7.926 0.465 RESID 8 (I): N 125.517 125.517 120.131 5.386 RESID 8 (I): HA 4.987 4.987 4.954 0.033 RESID 8 (I): C 175.327 175.327 174.312 1.015 RESID 8 (I): CA 59.844 59.844 60.957 -1.113 RESID 8 (I): CB 39.589 39.589 41.187 -1.598 RESID 8 (I): H 9.383 9.383 7.835 1.548 RESID 9 (F): N 128.853 128.853 124.747 4.106 RESID 9 (F): HA 4.317 4.317 4.785 -0.468 RESID 9 (F): C 173.920 173.920 174.281 -0.361 RESID 9 (F): CA 56.118 56.118 56.424 -0.306 RESID 9 (F): CB 39.825 39.825 42.536 -2.711 RESID 9 (F): H 8.467 8.467 9.260 -0.793 RESID 10 (E): N 126.396 126.396 124.847 1.549 RESID 10 (E): HA 3.202 3.202 3.496 -0.294 RESID 10 (E): C 175.226 175.226 175.930 -0.704 RESID 10 (E): CA 56.680 56.680 57.659 -0.979 RESID 10 (E): CB 26.695 26.695 27.793 -1.097 RESID 10 (E): H 8.769 8.769 8.701 0.068 RESID 11 (K): N 105.585 105.585 111.036 -5.451 RESID 11 (K): HA 3.402 3.402 3.854 -0.452 RESID 11 (K): C 175.596 175.596 175.210 0.386 RESID 11 (K): CA 58.448 58.448 57.820 0.628 RESID 11 (K): CB 30.134 30.134 31.208 -1.074 RESID 11 (K): H 7.931 7.931 8.326 -0.395 RESID 12 (V): N 123.819 123.819 121.246 2.573 RESID 12 (V): HA 4.417 4.417 4.393 0.024 RESID 12 (V): C 175.188 175.188 174.483 0.705 RESID 12 (V): CA 61.685 61.685 60.282 1.403 RESID 12 (V): CB 34.179 34.179 34.616 -0.437 RESID 12 (V): H 7.954 7.954 7.902 0.052 RESID 13 (S): N 121.981 121.981 121.491 0.490 RESID 13 (S): HA 4.624 4.624 4.758 -0.134 RESID 13 (S): C 175.408 175.408 174.103 1.305 RESID 13 (S): CA 59.766 59.766 57.953 1.813 RESID 13 (S): CB 63.591 63.591 64.475 -0.884 RESID 13 (S): H 8.895 8.895 8.679 0.216 RESID 14 (G): N 113.215 113.215 111.048 2.167 RESID 14 (G): C 172.790 172.790 172.255 0.535 RESID 14 (G): CA 46.537 46.537 44.595 1.942 RESID 14 (G): H 8.287 8.287 9.267 -0.980 RESID 15 (I): N 123.244 123.244 119.633 3.611 RESID 15 (I): HA 4.820 4.820 4.359 0.461 RESID 15 (I): C 175.417 175.417 174.048 1.369 RESID 15 (I): CA 59.303 59.303 59.575 -0.272 RESID 15 (I): CB 41.796 41.796 40.228 1.568 RESID 15 (I): H 8.330 8.330 7.265 1.065 RESID 16 (I): N 127.640 127.640 128.614 -0.974 RESID 16 (I): HA 4.967 4.967 4.302 0.665 RESID 16 (I): C 173.248 173.248 173.753 -0.505 RESID 16 (I): CA 59.812 59.812 60.040 -0.228 RESID 16 (I): CB 41.723 41.723 39.330 2.393 RESID 16 (I): H 9.438 9.438 9.234 0.204 RESID 17 (A): N 127.760 127.760 130.921 -3.161 RESID 17 (A): HA 5.105 5.105 4.856 0.249 RESID 17 (A): C 177.510 177.510 175.519 1.991 RESID 17 (A): CA 51.445 51.445 50.175 1.270 RESID 17 (A): CB 22.161 22.161 22.471 -0.310 RESID 17 (A): H 8.968 8.968 8.547 0.421 RESID 18 (I): N 122.269 122.269 123.123 -0.854 RESID 18 (I): HA 4.591 4.591 4.301 0.290 RESID 18 (I): C 174.334 174.334 175.738 -1.404 RESID 18 (I): CA 60.656 60.656 60.726 -0.070 RESID 18 (I): CB 39.064 39.064 38.304 0.760 RESID 18 (I): H 8.665 8.665 8.237 0.428 RESID 19 (N): N 127.568 127.568 127.000 0.568 RESID 19 (N): HA 5.080 5.080 4.790 0.290 RESID 19 (N): C 174.784 174.784 175.093 -0.309 RESID 19 (N): CA 51.638 51.638 52.904 -1.266 RESID 19 (N): CB 39.591 39.591 38.975 0.616 RESID 19 (N): H 9.378 9.378 9.184 0.194 RESID 20 (E): N 121.587 121.587 123.755 -2.168 RESID 20 (E): HA 4.703 4.703 4.417 0.286 RESID 20 (E): C 176.152 176.152 175.761 0.391 RESID 20 (E): CA 55.891 55.891 57.136 -1.245 RESID 20 (E): CB 30.867 30.867 29.976 0.891 RESID 20 (E): H 9.046 9.046 8.017 1.029 RESID 21 (D): N 121.077 121.077 117.283 3.794 RESID 21 (D): HA 4.619 4.619 4.808 -0.189 RESID 21 (D): C 175.688 175.688 176.788 -1.100 RESID 21 (D): CA 55.512 55.512 54.425 1.087 RESID 21 (D): CB 40.476 40.476 41.454 -0.978 RESID 21 (D): H 8.724 8.724 8.348 0.376 RESID 22 (V): N 113.035 113.035 115.550 -2.515 RESID 22 (V): HA 4.318 4.318 4.408 -0.090 RESID 22 (V): C 173.445 173.445 175.672 -2.227 RESID 22 (V): CA 59.049 59.049 60.191 -1.142 RESID 22 (V): CB 34.022 34.022 33.260 0.762 RESID 22 (V): H 6.844 6.844 7.251 -0.407 RESID 23 (S): N 114.945 114.945 114.945 0.000 RESID 23 (S): HA 4.735 4.735 4.512 0.223 RESID 23 (S): CA 53.765 53.765 60.448 -6.683 RESID 23 (S): CB 64.743 64.743 62.057 2.686 RESID 23 (S): H 8.046 8.046 8.576 -0.530 RESID 24 (P): HA 4.768 4.768 4.606 0.162 RESID 24 (P): C 174.807 174.807 175.731 -0.924 RESID 24 (P): CA 62.760 62.760 61.758 1.002 RESID 24 (P): CB 34.741 34.741 32.161 2.580 RESID 25 (A): N 120.415 120.415 128.968 -8.553 RESID 25 (A): HA 4.515 4.515 4.387 0.128 RESID 25 (A): C 175.790 175.790 177.020 -1.230 RESID 25 (A): CA 52.533 52.533 52.816 -0.283 RESID 25 (A): CB 20.582 20.582 19.201 1.381 RESID 25 (A): H 7.979 7.979 8.560 -0.581 RESID 26 (E): N 115.395 115.395 123.110 -7.715 RESID 26 (E): HA 5.039 5.039 5.194 -0.155 RESID 26 (E): C 174.619 174.619 175.050 -0.431 RESID 26 (E): CA 54.029 54.029 54.039 -0.010 RESID 26 (E): CB 34.616 34.616 33.505 1.111 RESID 26 (E): H 7.851 7.851 8.114 -0.263 RESID 27 (L): N 124.661 124.661 123.491 1.170 RESID 27 (L): HA 5.026 5.026 4.912 0.114 RESID 27 (L): C 174.740 174.740 175.303 -0.563 RESID 27 (L): CA 53.781 53.781 54.038 -0.257 RESID 27 (L): CB 45.609 45.609 44.509 1.100 RESID 27 (L): H 8.898 8.898 9.365 -0.467 RESID 28 (T): N 121.731 121.731 124.933 -3.202 RESID 28 (T): HA 5.207 5.207 5.024 0.183 RESID 28 (T): C 172.661 172.661 173.535 -0.874 RESID 28 (T): CA 61.178 61.178 62.735 -1.557 RESID 28 (T): CB 71.422 71.422 69.511 1.911 RESID 28 (T): H 9.283 9.283 9.150 0.133 RESID 29 (W): N 128.950 128.950 131.429 -2.479 RESID 29 (W): HA 5.431 5.431 5.090 0.341 RESID 29 (W): C 173.939 173.939 174.570 -0.631 RESID 29 (W): CA 55.782 55.782 56.092 -0.310 RESID 29 (W): CB 32.177 32.177 30.380 1.798 RESID 29 (W): H 9.399 9.399 9.445 -0.046 RESID 30 (R): N 126.402 126.402 129.858 -3.456 RESID 30 (R): HA 4.829 4.829 4.347 0.482 RESID 30 (R): C 174.751 174.751 175.616 -0.865 RESID 30 (R): CA 53.389 53.389 54.326 -0.937 RESID 30 (R): CB 33.818 33.818 31.670 2.148 RESID 30 (R): H 7.613 7.613 9.048 -1.435 RESID 31 (S): N 118.353 118.353 121.307 -2.954 RESID 31 (S): HA 4.138 4.138 3.676 0.462 RESID 31 (S): C 176.426 176.426 175.584 0.842 RESID 31 (S): CA 58.013 58.013 58.410 -0.397 RESID 31 (S): CB 64.081 64.081 63.162 0.919 RESID 31 (S): H 8.086 8.086 8.196 -0.110 RESID 32 (T): N 119.213 119.213 114.934 4.279 RESID 32 (T): HA 3.856 3.856 4.109 -0.253 RESID 32 (T): C 175.664 175.664 175.566 0.098 RESID 32 (T): CA 66.142 66.142 64.932 1.210 RESID 32 (T): CB 68.446 68.446 68.618 -0.172 RESID 32 (T): H 8.556 8.556 8.183 0.373 RESID 33 (D): N 117.260 117.260 121.338 -4.078 RESID 33 (D): HA 4.627 4.627 4.598 0.029 RESID 33 (D): C 177.098 177.098 176.771 0.327 RESID 33 (D): CA 54.367 54.367 55.370 -1.004 RESID 33 (D): H 8.236 8.236 8.371 -0.135 RESID 34 (G): N 109.136 109.136 105.194 3.942 RESID 34 (G): C 173.778 173.778 174.429 -0.651 RESID 34 (G): CA 45.399 45.399 45.095 0.304 RESID 34 (G): H 7.935 7.935 8.211 -0.276 RESID 35 (D): N 117.913 117.913 119.943 -2.030 RESID 35 (D): HA 4.530 4.530 4.770 -0.240 RESID 35 (D): C 175.403 175.403 175.673 -0.270 RESID 35 (D): CA 54.811 54.811 54.663 0.148 RESID 35 (D): CB 41.042 41.042 41.868 -0.827 RESID 35 (D): H 8.271 8.271 8.180 0.091 RESID 36 (K): N 120.335 120.335 119.487 0.848 RESID 36 (K): HA 4.907 4.907 4.751 0.156 RESID 36 (K): C 174.651 174.651 174.299 0.352 RESID 36 (K): CA 55.407 55.407 55.492 -0.085 RESID 36 (K): CB 35.834 35.834 36.202 -0.368 RESID 36 (K): H 7.769 7.769 8.136 -0.367 RESID 37 (V): N 121.484 121.484 121.521 -0.037 RESID 37 (V): HA 5.315 5.315 5.137 0.178 RESID 37 (V): C 175.069 175.069 174.897 0.172 RESID 37 (V): CA 60.098 60.098 59.576 0.522 RESID 37 (V): CB 36.058 36.058 35.137 0.921 RESID 37 (V): H 8.582 8.582 8.565 0.017 RESID 38 (H): N 125.660 125.660 124.038 1.622 RESID 38 (H): HA 5.084 5.084 4.812 0.272 RESID 38 (H): C 173.268 173.268 173.218 0.050 RESID 38 (H): CA 56.068 56.068 55.931 0.137 RESID 38 (H): CB 34.088 34.088 33.965 0.123 RESID 38 (H): H 9.621 9.621 8.875 0.746 RESID 39 (T): N 124.752 124.752 120.230 4.522 RESID 39 (T): HA 5.139 5.139 5.078 0.061 RESID 39 (T): C 173.208 173.208 173.136 0.072 RESID 39 (T): CA 61.518 61.518 61.612 -0.094 RESID 39 (T): CB 70.665 70.665 71.200 -0.535 RESID 39 (T): H 8.527 8.527 8.093 0.434 RESID 40 (V): N 126.002 126.002 126.488 -0.486 RESID 40 (V): HA 3.924 3.924 4.394 -0.470 RESID 40 (V): C 174.731 174.731 174.169 0.562 RESID 40 (V): CA 60.350 60.350 60.865 -0.515 RESID 40 (V): CB 34.365 34.365 36.059 -1.694 RESID 40 (V): H 9.388 9.388 9.233 0.155 RESID 41 (V): N 129.872 129.872 128.771 1.101 RESID 41 (V): HA 3.984 3.984 4.250 -0.266 RESID 41 (V): C 179.410 179.410 176.671 2.739 RESID 41 (V): CA 63.616 63.616 62.049 1.567 RESID 41 (V): CB 30.988 30.988 31.491 -0.503 RESID 41 (V): H 9.054 9.054 8.912 0.142 RESID 42 (L): N 130.076 130.076 129.131 0.945 RESID 42 (L): HA 3.954 3.954 4.179 -0.225 RESID 42 (L): C 176.121 176.121 178.253 -2.132 RESID 42 (L): CA 58.622 58.622 56.812 1.810 RESID 42 (L): CB 40.823 40.823 40.760 0.063 RESID 42 (L): H 9.193 9.193 8.253 0.940 RESID 43 (S): N 109.703 109.703 111.560 -1.857 RESID 43 (S): HA 3.944 3.944 2.691 1.253 RESID 43 (S): C 175.455 175.455 175.134 0.321 RESID 43 (S): CA 59.442 59.442 60.380 -0.938 RESID 43 (S): CB 61.299 61.299 62.785 -1.486 RESID 43 (S): H 6.961 6.961 8.355 -1.394 RESID 44 (T): N 110.409 110.409 113.267 -2.858 RESID 44 (T): HA 4.519 4.519 4.208 0.311 RESID 44 (T): C 173.493 173.493 175.033 -1.540 RESID 44 (T): CA 62.076 62.076 62.834 -0.758 RESID 44 (T): CB 69.788 69.788 69.542 0.246 RESID 44 (T): H 7.657 7.657 7.669 -0.012 RESID 45 (I): N 120.972 120.972 123.728 -2.756 RESID 45 (I): HA 4.325 4.325 4.003 0.322 RESID 45 (I): C 173.882 173.882 176.370 -2.488 RESID 45 (I): CA 58.040 58.040 61.875 -3.835 RESID 45 (I): CB 36.500 36.500 36.338 0.162 RESID 45 (I): H 7.089 7.089 7.778 -0.689 RESID 46 (D): N 126.759 126.759 128.245 -1.486 RESID 46 (D): HA 4.662 4.662 4.422 0.240 RESID 46 (D): C 175.424 175.424 175.462 -0.038 RESID 46 (D): CA 55.017 55.017 55.998 -0.981 RESID 46 (D): CB 44.583 44.583 42.109 2.474 RESID 46 (D): H 9.372 9.372 8.639 0.733 RESID 47 (K): N 111.663 111.663 113.190 -1.527 RESID 47 (K): HA 4.753 4.753 4.520 0.233 RESID 47 (K): C 172.574 172.574 173.829 -1.255 RESID 47 (K): CA 54.615 54.615 55.269 -0.654 RESID 47 (K): CB 36.196 36.196 34.134 2.062 RESID 47 (K): H 7.522 7.522 7.442 0.080 RESID 48 (L): N 123.295 123.295 121.019 2.276 RESID 48 (L): HA 5.143 5.143 4.849 0.294 RESID 48 (L): C 174.770 174.770 176.567 -1.797 RESID 48 (L): CA 52.936 52.936 53.952 -1.016 RESID 48 (L): CB 45.580 45.580 44.890 0.690 RESID 48 (L): H 8.938 8.938 8.491 0.447 RESID 49 (Q): N 120.979 120.979 119.299 1.680 RESID 49 (Q): HA 5.512 5.512 4.673 0.839 RESID 49 (Q): C 174.626 174.626 173.990 0.636 RESID 49 (Q): CA 53.631 53.631 54.683 -1.052 RESID 49 (Q): CB 34.089 34.089 32.963 1.126 RESID 49 (Q): H 9.246 9.246 8.560 0.686 RESID 50 (A): N 122.440 122.440 125.626 -3.186 RESID 50 (A): HA 5.808 5.808 4.908 0.900 RESID 50 (A): C 177.277 177.277 176.503 0.774 RESID 50 (A): CA 50.621 50.621 51.141 -0.520 RESID 50 (A): CB 24.523 24.523 21.849 2.674 RESID 50 (A): H 9.365 9.365 8.340 1.025 RESID 51 (T): N 114.289 114.289 117.021 -2.732 RESID 51 (T): HA 4.615 4.615 4.316 0.299 RESID 51 (T): CA 59.197 59.197 60.880 -1.683 RESID 51 (T): CB 67.937 67.937 67.617 0.320 RESID 51 (T): H 8.368 8.368 8.396 -0.028 RESID 52 (P): HA 4.531 4.531 4.272 0.259 RESID 52 (P): C 178.380 178.380 178.092 0.288 RESID 52 (P): CA 62.375 62.375 62.728 -0.353 RESID 52 (P): CB 32.640 32.640 32.026 0.614 RESID 53 (A): N 126.235 126.235 123.047 3.188 RESID 53 (A): HA 4.030 4.030 4.060 -0.030 RESID 53 (A): C 177.700 177.700 178.427 -0.727 RESID 53 (A): CA 54.795 54.795 54.487 0.308 RESID 53 (A): CB 18.019 18.019 18.711 -0.692 RESID 53 (A): H 9.122 9.122 8.476 0.646 RESID 54 (S): N 107.216 107.216 110.030 -2.814 RESID 54 (S): HA 4.238 4.238 4.341 -0.103 RESID 54 (S): C 174.957 174.957 175.222 -0.265 RESID 54 (S): CA 58.260 58.260 59.160 -0.901 RESID 54 (S): CB 63.120 63.120 63.429 -0.309 RESID 54 (S): H 7.620 7.620 7.881 -0.261 RESID 55 (S): N 117.523 117.523 118.883 -1.360 RESID 55 (S): HA 4.469 4.469 4.527 -0.058 RESID 55 (S): C 174.952 174.952 173.811 1.141 RESID 55 (S): CA 57.500 57.500 58.726 -1.226 RESID 55 (S): CB 63.801 63.801 64.042 -0.241 RESID 55 (S): H 7.676 7.676 7.957 -0.281 RESID 56 (E): N 124.557 124.557 125.634 -1.077 RESID 56 (E): HA 4.179 4.179 4.107 0.072 RESID 56 (E): C 177.924 177.924 176.167 1.757 RESID 56 (E): CA 57.661 57.661 58.212 -0.551 RESID 56 (E): CB 29.829 29.829 30.026 -0.198 RESID 56 (E): H 8.844 8.844 8.792 0.052 RESID 57 (K): N 119.220 119.220 119.126 0.094 RESID 57 (K): HA 4.296 4.296 4.361 -0.065 RESID 57 (K): C 175.667 175.667 175.812 -0.145 RESID 57 (K): CA 55.855 55.855 54.654 1.201 RESID 57 (K): CB 33.855 33.855 31.604 2.252 RESID 57 (K): H 8.259 8.259 7.912 0.347 RESID 58 (M): N 123.270 123.270 125.536 -2.266 RESID 58 (M): HA 4.288 4.288 4.487 -0.199 RESID 58 (M): C 174.107 174.107 175.748 -1.641 RESID 58 (M): CA 55.067 55.067 55.331 -0.264 RESID 58 (M): CB 35.381 35.381 32.284 3.097 RESID 58 (M): H 8.811 8.811 8.861 -0.050 RESID 59 (M): N 120.490 120.490 122.403 -1.913 RESID 59 (M): HA 5.873 5.873 5.085 0.788 RESID 59 (M): C 174.459 174.459 173.980 0.479 RESID 59 (M): CA 54.903 54.903 55.315 -0.412 RESID 59 (M): CB 39.231 39.231 37.143 2.088 RESID 59 (M): H 8.395 8.395 9.407 -1.012 RESID 60 (L): N 118.105 118.105 122.325 -4.220 RESID 60 (L): HA 5.664 5.664 5.103 0.561 RESID 60 (L): C 175.664 175.664 175.188 0.476 RESID 60 (L): CA 53.128 53.128 54.052 -0.924 RESID 60 (L): CB 47.435 47.435 46.318 1.117 RESID 60 (L): H 9.103 9.103 9.418 -0.315 RESID 61 (R): N 120.757 120.757 119.417 1.340 RESID 61 (R): HA 5.458 5.458 5.445 0.013 RESID 61 (R): C 173.515 173.515 174.387 -0.872 RESID 61 (R): CA 54.724 54.724 54.312 0.412 RESID 61 (R): CB 35.132 35.132 33.981 1.151 RESID 61 (R): H 9.287 9.287 8.857 0.430 RESID 62 (L): N 127.139 127.139 123.074 4.065 RESID 62 (L): HA 5.029 5.029 4.845 0.184 RESID 62 (L): C 175.440 175.440 175.141 0.299 RESID 62 (L): CA 54.400 54.400 53.527 0.873 RESID 62 (L): CB 43.103 43.103 45.378 -2.275 RESID 62 (L): H 9.307 9.307 8.395 0.912 RESID 63 (I): N 123.292 123.292 125.901 -2.609 RESID 63 (I): HA 4.588 4.588 4.243 0.345 RESID 63 (I): C 176.319 176.319 175.547 0.772 RESID 63 (I): CA 59.387 59.387 59.286 0.101 RESID 63 (I): CB 38.121 38.121 37.925 0.196 RESID 63 (I): H 8.891 8.891 8.913 -0.022 RESID 64 (G): N 115.565 115.565 114.868 0.697 RESID 64 (G): C 172.551 172.551 173.180 -0.629 RESID 64 (G): CA 45.429 45.429 43.740 1.689 RESID 64 (G): H 9.356 9.356 7.978 1.378 RESID 65 (K): N 119.442 119.442 120.966 -1.524 RESID 65 (K): HA 4.295 4.295 4.116 0.179 RESID 65 (K): C 176.205 176.205 176.440 -0.235 RESID 65 (K): CA 56.588 56.588 57.174 -0.586 RESID 65 (K): CB 34.353 34.353 32.818 1.535 RESID 65 (K): H 8.361 8.361 8.220 0.141 RESID 66 (V): N 122.131 122.131 125.259 -3.128 RESID 66 (V): HA 4.086 4.086 4.289 -0.203 RESID 66 (V): C 175.265 175.265 175.542 -0.277 RESID 66 (V): CA 62.063 62.063 60.230 1.833 RESID 66 (V): CB 33.264 33.264 33.429 -0.165 RESID 66 (V): H 8.637 8.637 8.591 0.046 RESID 67 (D): N 125.510 125.510 121.581 3.929 RESID 67 (D): HA 4.727 4.727 4.808 -0.081 RESID 67 (D): C 176.708 176.708 175.952 0.756 RESID 67 (D): CA 53.140 53.140 54.130 -0.990 RESID 67 (D): CB 40.930 40.930 42.510 -1.580 RESID 67 (D): H 8.460 8.460 8.521 -0.061 RESID 68 (E): N 124.449 124.449 122.418 2.031 RESID 68 (E): HA 4.088 4.088 4.079 0.009 RESID 68 (E): C 177.451 177.451 176.895 0.556 RESID 68 (E): CA 57.855 57.855 58.672 -0.817 RESID 68 (E): CB 29.677 29.677 29.667 0.010 RESID 68 (E): H 8.752 8.752 8.847 -0.095 RESID 69 (S): N 115.515 115.515 114.323 1.192 RESID 69 (S): HA 4.329 4.329 4.532 -0.203 RESID 69 (S): C 175.277 175.277 174.400 0.877 RESID 69 (S): CA 60.139 60.139 58.345 1.794 RESID 69 (S): CB 63.223 63.223 62.988 0.235 RESID 69 (S): H 8.497 8.497 8.015 0.482 RESID 70 (K): N 121.733 121.733 120.589 1.144 RESID 70 (K): HA 4.410 4.410 4.527 -0.117 RESID 70 (K): C 177.124 177.124 175.040 2.084 RESID 70 (K): CA 55.324 55.324 55.368 -0.044 RESID 70 (K): H 7.689 7.689 7.578 0.111 RESID 71 (K): N 121.012 121.012 119.870 1.142 RESID 71 (K): HA 4.407 4.407 4.245 0.162 RESID 71 (K): C 176.175 176.175 177.067 -0.892 RESID 71 (K): CA 56.612 56.612 56.795 -0.183 RESID 71 (K): H 7.750 7.750 7.952 -0.202 RESID 72 (R): N 122.064 122.064 120.714 1.350 RESID 72 (R): HA 4.601 4.601 4.549 0.052 RESID 72 (R): C 175.228 175.228 174.442 0.786 RESID 72 (R): CA 54.929 54.929 55.075 -0.146 RESID 72 (R): CB 32.325 32.325 30.828 1.497 RESID 72 (R): H 8.420 8.420 8.366 0.054 RESID 73 (K): N 121.217 121.217 119.298 1.919 RESID 73 (K): HA 4.933 4.933 4.465 0.468 RESID 73 (K): C 177.010 177.010 177.028 -0.018 RESID 73 (K): CA 55.205 55.205 56.440 -1.235 RESID 73 (K): CB 34.680 34.680 32.750 1.930 RESID 73 (K): H 8.401 8.401 8.545 -0.144 RESID 74 (D): N 122.025 122.025 120.117 1.908 RESID 74 (D): HA 4.710 4.710 4.712 -0.002 RESID 74 (D): C 177.475 177.475 176.017 1.458 RESID 74 (D): CA 52.756 52.756 53.489 -0.733 RESID 74 (D): CB 41.022 41.022 41.159 -0.137 RESID 74 (D): H 8.582 8.582 8.450 0.132 RESID 75 (N): N 116.228 116.228 116.713 -0.485 RESID 75 (N): HA 4.536 4.536 4.440 0.096 RESID 75 (N): C 175.999 175.999 175.033 0.966 RESID 75 (N): CA 54.853 54.853 54.873 -0.020 RESID 75 (N): CB 38.132 38.132 37.317 0.815 RESID 75 (N): H 8.433 8.433 8.668 -0.235 RESID 76 (E): N 118.958 118.958 118.517 0.441 RESID 76 (E): HA 4.381 4.381 4.496 -0.115 RESID 76 (E): C 176.556 176.556 176.768 -0.212 RESID 76 (E): CA 56.163 56.163 56.417 -0.254 RESID 76 (E): H 8.162 8.162 8.446 -0.284 RESID 77 (G): N 108.062 108.062 108.122 -0.060 RESID 77 (G): C 174.247 174.247 172.956 1.291 RESID 77 (G): CA 45.210 45.210 44.629 0.581 RESID 77 (G): H 8.106 8.106 8.047 0.059 RESID 78 (N): N 119.929 119.929 118.380 1.549 RESID 78 (N): HA 4.746 4.746 4.926 -0.180 RESID 78 (N): C 175.035 175.035 174.254 0.781 RESID 78 (N): CA 52.795 52.795 52.583 0.212 RESID 78 (N): CB 38.945 38.945 40.728 -1.783 RESID 78 (N): H 8.569 8.569 8.189 0.380 RESID 79 (E): N 121.658 121.658 124.175 -2.517 RESID 79 (E): HA 4.481 4.481 4.264 0.217 RESID 79 (E): C 176.302 176.302 176.087 0.215 RESID 79 (E): CA 56.662 56.662 57.145 -0.484 RESID 79 (E): CB 30.643 30.643 28.482 2.161 RESID 79 (E): H 8.691 8.691 8.760 -0.069 RESID 80 (V): N 123.997 123.997 118.559 5.438 RESID 80 (V): HA 4.255 4.255 4.475 -0.220 RESID 80 (V): C 175.544 175.544 174.296 1.248 RESID 80 (V): CA 61.293 61.293 59.180 2.113 RESID 80 (V): CB 33.543 33.543 35.204 -1.661 RESID 80 (V): H 8.581 8.581 8.157 0.424 RESID 81 (V): N 126.545 126.545 119.462 7.083 RESID 81 (V): HA 4.426 4.426 4.445 -0.019 RESID 81 (V): CA 59.551 59.551 58.950 0.600 RESID 81 (V): CB 32.894 32.894 31.806 1.088 RESID 81 (V): H 8.407 8.407 8.241 0.166 RESID 82 (P): HA 4.432 4.432 4.259 0.173 RESID 82 (P): C 176.036 176.036 176.744 -0.708 RESID 82 (P): CA 62.565 62.565 63.167 -0.602 RESID 83 (K): N 121.727 121.727 123.045 -1.318 RESID 83 (K): HA 4.551 4.551 4.159 0.392 RESID 83 (K): CA 53.779 53.779 55.649 -1.870 RESID 83 (K): H 8.316 8.316 8.489 -0.173 RESID 84 (P): HA 4.293 4.293 4.494 -0.201 RESID 84 (P): C 176.883 176.883 176.277 0.606 RESID 84 (P): CA 62.476 62.476 62.507 -0.031 RESID 84 (P): CB 32.441 32.441 32.416 0.026 RESID 85 (Q): N 121.423 121.423 121.804 -0.381 RESID 85 (Q): HA 4.145 4.145 4.115 0.030 RESID 85 (Q): C 175.026 175.026 175.283 -0.257 RESID 85 (Q): CA 56.041 56.041 56.722 -0.681 RESID 85 (Q): CB 29.809 29.809 28.424 1.385 RESID 85 (Q): H 8.471 8.471 8.486 -0.015 RESID 86 (R): N 120.972 120.972 121.669 -0.697 RESID 86 (R): HA 5.187 5.187 4.979 0.208 RESID 86 (R): C 175.091 175.091 175.085 0.006 RESID 86 (R): CA 54.392 54.392 53.769 0.623 RESID 86 (R): CB 33.428 33.428 33.818 -0.390 RESID 86 (R): H 8.265 8.265 8.071 0.194 RESID 87 (H): N 120.390 120.390 117.557 2.833 RESID 87 (H): HA 4.745 4.745 4.702 0.043 RESID 87 (H): C 173.730 173.730 173.400 0.330 RESID 87 (H): CA 54.207 54.207 54.785 -0.578 RESID 87 (H): CB 33.597 33.597 31.860 1.737 RESID 87 (H): H 8.590 8.590 8.306 0.284 RESID 88 (M): N 126.611 126.611 123.947 2.664 RESID 88 (M): HA 5.320 5.320 4.323 0.997 RESID 88 (M): C 173.520 173.520 173.891 -0.371 RESID 88 (M): CA 54.782 54.782 55.294 -0.512 RESID 88 (M): CB 35.451 35.451 32.897 2.554 RESID 88 (M): H 8.716 8.716 8.671 0.045 RESID 89 (F): N 122.328 122.328 125.962 -3.634 RESID 89 (F): HA 5.210 5.210 5.637 -0.427 RESID 89 (F): C 174.448 174.448 175.664 -1.216 RESID 89 (F): CA 56.452 56.452 54.944 1.508 RESID 89 (F): CB 44.088 44.088 41.377 2.712 RESID 89 (F): H 8.989 8.989 8.991 -0.002 RESID 90 (S): N 116.094 116.094 118.379 -2.285 RESID 90 (S): HA 5.681 5.681 4.974 0.707 RESID 90 (S): C 173.094 173.094 173.530 -0.436 RESID 90 (S): CA 56.645 56.645 57.247 -0.602 RESID 90 (S): CB 64.824 64.824 64.569 0.255 RESID 90 (S): H 8.680 8.680 8.441 0.239 RESID 91 (F): N 120.812 120.812 123.447 -2.635 RESID 91 (F): HA 4.894 4.894 4.740 0.154 RESID 91 (F): C 174.500 174.500 175.804 -1.304 RESID 91 (F): CA 57.402 57.402 57.569 -0.167 RESID 91 (F): CB 43.327 43.327 41.252 2.075 RESID 91 (F): H 9.050 9.050 8.529 0.521 RESID 92 (N): N 115.876 115.876 116.149 -0.273 RESID 92 (N): HA 5.102 5.102 4.913 0.189 RESID 92 (N): C 174.901 174.901 173.536 1.365 RESID 92 (N): CA 52.207 52.207 53.282 -1.075 RESID 92 (N): CB 39.864 39.864 40.160 -0.297 RESID 92 (N): H 9.135 9.135 9.038 0.097 RESID 93 (N): N 118.335 118.335 116.576 1.759 RESID 93 (N): HA 4.901 4.901 4.884 0.017 RESID 93 (N): C 174.579 174.579 174.737 -0.158 RESID 93 (N): CA 53.028 53.028 52.808 0.220 RESID 93 (N): CB 41.802 41.802 40.857 0.945 RESID 93 (N): H 7.271 7.271 7.830 -0.559 RESID 94 (R): N 129.027 129.027 120.478 8.549 RESID 94 (R): HA 3.865 3.865 4.194 -0.329 RESID 94 (R): C 176.782 176.782 177.539 -0.757 RESID 94 (R): CA 59.051 59.051 59.758 -0.708 RESID 94 (R): H 9.334 9.334 8.748 0.586 RESID 95 (T): N 115.756 115.756 116.034 -0.278 RESID 95 (T): HA 4.028 4.028 4.152 -0.124 RESID 95 (T): C 176.742 176.742 176.447 0.295 RESID 95 (T): CA 66.325 66.325 65.533 0.792 RESID 95 (T): CB 68.281 68.281 68.302 -0.021 RESID 95 (T): H 8.000 8.000 8.017 -0.017 RESID 96 (V): N 121.852 121.852 121.988 -0.136 RESID 96 (V): HA 3.796 3.796 3.922 -0.126 RESID 96 (V): C 177.587 177.587 176.626 0.961 RESID 96 (V): CA 65.958 65.958 66.315 -0.357 RESID 96 (V): CB 32.027 32.027 31.489 0.538 RESID 96 (V): H 7.609 7.609 8.166 -0.557 RESID 97 (M): N 117.469 117.469 116.239 1.230 RESID 97 (M): HA 2.337 2.337 3.414 -1.077 RESID 97 (M): C 177.257 177.257 177.837 -0.580 RESID 97 (M): H 7.337 7.337 7.672 -0.335 RESID 98 (D): N 118.162 118.162 120.022 -1.860 RESID 98 (D): HA 4.316 4.316 4.373 -0.057 RESID 98 (D): C 178.771 178.771 178.674 0.097 RESID 98 (D): CA 57.554 57.554 56.944 0.610 RESID 98 (D): CB 39.779 39.779 40.691 -0.912 RESID 98 (D): H 8.729 8.729 7.921 0.808 RESID 99 (N): N 120.303 120.303 118.839 1.464 RESID 99 (N): HA 4.469 4.469 4.487 -0.018 RESID 99 (N): C 178.220 178.220 177.665 0.555 RESID 99 (N): CA 56.094 56.094 56.324 -0.230 RESID 99 (N): CB 38.372 38.372 38.578 -0.206 RESID 99 (N): H 8.104 8.104 8.170 -0.066 RESID 100 (I): N 121.160 121.160 120.204 0.956 RESID 100 (I): HA 3.646 3.646 3.821 -0.175 RESID 100 (I): C 177.361 177.361 177.821 -0.460 RESID 100 (I): CA 62.746 62.746 64.038 -1.292 RESID 100 (I): CB 35.702 35.702 36.768 -1.066 RESID 100 (I): H 8.020 8.020 7.715 0.305 RESID 101 (K): N 120.747 120.747 120.961 -0.214 RESID 101 (K): HA 3.684 3.684 3.950 -0.266 RESID 101 (K): C 177.127 177.127 179.105 -1.978 RESID 101 (K): CA 60.160 60.160 59.662 0.498 RESID 101 (K): CB 32.997 32.997 32.335 0.662 RESID 101 (K): H 8.907 8.907 8.064 0.843 RESID 102 (M): N 116.126 116.126 115.115 1.011 RESID 102 (M): HA 4.245 4.245 4.513 -0.268 RESID 102 (M): C 178.941 178.941 178.257 0.684 RESID 102 (M): CA 58.367 58.367 58.191 0.176 RESID 102 (M): CB 32.055 32.055 32.115 -0.060 RESID 102 (M): H 8.002 8.002 7.901 0.101 RESID 103 (T): N 117.988 117.988 117.968 0.020 RESID 103 (T): HA 3.861 3.861 4.021 -0.160 RESID 103 (T): C 176.493 176.493 176.936 -0.443 RESID 103 (T): CA 66.168 66.168 66.107 0.061 RESID 103 (T): CB 67.923 67.923 68.460 -0.537 RESID 103 (T): H 7.694 7.694 8.230 -0.536 RESID 104 (L): N 119.248 119.248 120.825 -1.577 RESID 104 (L): HA 3.880 3.880 4.018 -0.138 RESID 104 (L): C 178.072 178.072 178.842 -0.770 RESID 104 (L): CA 58.046 58.046 58.348 -0.302 RESID 104 (L): CB 42.894 42.894 41.548 1.346 RESID 104 (L): H 8.530 8.530 8.524 0.006 RESID 105 (Q): N 119.071 119.071 118.111 0.960 RESID 105 (Q): HA 3.968 3.968 3.841 0.127 RESID 105 (Q): C 178.675 178.675 178.334 0.341 RESID 105 (Q): CA 59.073 59.073 59.092 -0.018 RESID 105 (Q): CB 27.968 27.968 28.364 -0.396 RESID 105 (Q): H 8.623 8.623 7.701 0.922 RESID 106 (Q): N 117.946 117.946 117.664 0.282 RESID 106 (Q): HA 4.039 4.039 4.044 -0.005 RESID 106 (Q): C 178.677 178.677 178.358 0.319 RESID 106 (Q): CA 58.715 58.715 58.222 0.493 RESID 106 (Q): CB 28.464 28.464 28.237 0.227 RESID 106 (Q): H 7.581 7.581 7.746 -0.165 RESID 107 (I): N 120.013 120.013 118.736 1.277 RESID 107 (I): HA 3.465 3.465 3.633 -0.168 RESID 107 (I): C 177.586 177.586 177.272 0.314 RESID 107 (I): CA 65.482 65.482 64.069 1.413 RESID 107 (I): CB 39.139 39.139 38.214 0.925 RESID 107 (I): H 7.801 7.801 7.908 -0.107 RESID 108 (I): N 117.686 117.686 121.534 -3.848 RESID 108 (I): HA 3.784 3.784 3.813 -0.029 RESID 108 (I): C 179.171 179.171 178.849 0.322 RESID 108 (I): CA 65.603 65.603 63.632 1.971 RESID 108 (I): CB 38.241 38.241 36.788 1.453 RESID 108 (I): H 8.734 8.734 8.009 0.725 RESID 109 (S): N 114.198 114.198 115.085 -0.887 RESID 109 (S): HA 4.214 4.214 4.126 0.088 RESID 109 (S): C 176.381 176.381 176.102 0.279 RESID 109 (S): CA 61.564 61.564 61.462 0.102 RESID 109 (S): CB 62.831 62.831 62.947 -0.116 RESID 109 (S): H 7.881 7.881 8.415 -0.534 RESID 110 (R): N 121.010 121.010 120.894 0.116 RESID 110 (R): HA 4.137 4.137 3.941 0.196 RESID 110 (R): C 178.636 178.636 178.073 0.563 RESID 110 (R): CA 58.376 58.376 59.055 -0.679 RESID 110 (R): CB 29.850 29.850 29.425 0.425 RESID 110 (R): H 7.550 7.550 7.500 0.050 RESID 111 (Y): N 117.243 117.243 118.026 -0.783 RESID 111 (Y): HA 4.795 4.795 4.384 0.411 RESID 111 (Y): C 176.218 176.218 178.131 -1.913 RESID 111 (Y): CA 57.574 57.574 59.816 -2.242 RESID 111 (Y): CB 37.492 37.492 37.892 -0.400 RESID 111 (Y): H 7.496 7.496 7.434 0.062 RESID 112 (K): N 121.040 121.040 120.045 0.995 RESID 112 (K): HA 4.334 4.334 4.084 0.250 RESID 112 (K): C 177.437 177.437 178.376 -0.939 RESID 112 (K): CA 57.630 57.630 58.962 -1.332 RESID 112 (K): CB 32.590 32.590 32.234 0.356 RESID 112 (K): H 7.755 7.755 7.351 0.404 RESID 113 (D): N 120.593 120.593 118.516 2.077 RESID 113 (D): HA 4.637 4.637 4.453 0.184 RESID 113 (D): C 176.587 176.587 177.600 -1.013 RESID 113 (D): CB 41.093 41.093 40.583 0.510 RESID 113 (D): H 8.246 8.246 8.430 -0.184 RESID 114 (A): N 123.721 123.721 121.268 2.453 RESID 114 (A): HA 4.349 4.349 4.271 0.078 RESID 114 (A): C 178.004 178.004 178.140 -0.136 RESID 114 (A): CA 52.886 52.886 52.657 0.229 RESID 114 (A): CB 19.265 19.265 19.575 -0.310 RESID 114 (A): H 8.038 8.038 7.592 0.446 N HA C CA CB H RESID 3 (H): ----- -0.072 0.450 2.956 4.331 ----- RESID 4 (S): -0.368 0.517 0.753 -1.498 0.478 0.135 RESID 5 (G): -0.007 ----- -1.051 1.046 ----- -0.466 RESID 6 (A): 1.943 0.331 0.668 0.332 0.352 0.168 RESID 7 (A): -5.954 0.574 0.885 2.005 2.706 0.465 RESID 8 (I): 5.386 0.033 1.015 -1.113 -1.598 1.548 RESID 9 (F): 4.106 -0.468 -0.361 -0.306 -2.711 -0.793 RESID 10 (E): 1.549 -0.294 -0.704 -0.979 -1.097 0.068 RESID 11 (K): -5.451 -0.452 0.386 0.628 -1.074 -0.395 RESID 12 (V): 2.573 0.024 0.705 1.403 -0.437 0.052 RESID 13 (S): 0.490 -0.134 1.305 1.813 -0.884 0.216 RESID 14 (G): 2.167 ----- 0.535 1.942 ----- -0.980 RESID 15 (I): 3.611 0.461 1.369 -0.272 1.568 1.065 RESID 16 (I): -0.974 0.665 -0.505 -0.228 2.393 0.204 RESID 17 (A): -3.161 0.249 1.991 1.270 -0.310 0.421 RESID 18 (I): -0.854 0.290 -1.404 -0.070 0.760 0.428 RESID 19 (N): 0.568 0.290 -0.309 -1.266 0.616 0.194 RESID 20 (E): -2.168 0.286 0.391 -1.245 0.891 1.029 RESID 21 (D): 3.794 -0.189 -1.100 1.087 -0.978 0.376 RESID 22 (V): -2.515 -0.090 -2.227 -1.142 0.762 -0.407 RESID 23 (S): 0.000 0.223 ----- -6.683 2.686 -0.530 RESID 24 (P): ----- 0.162 -0.924 1.002 2.580 ----- RESID 25 (A): -8.553 0.128 -1.230 -0.283 1.381 -0.581 RESID 26 (E): -7.715 -0.155 -0.431 -0.010 1.111 -0.263 RESID 27 (L): 1.170 0.114 -0.563 -0.257 1.100 -0.467 RESID 28 (T): -3.202 0.183 -0.874 -1.557 1.911 0.133 RESID 29 (W): -2.479 0.341 -0.631 -0.310 1.798 -0.046 RESID 30 (R): -3.456 0.482 -0.865 -0.937 2.148 -1.435 RESID 31 (S): -2.954 0.462 0.842 -0.397 0.919 -0.110 RESID 32 (T): 4.279 -0.253 0.098 1.210 -0.172 0.373 RESID 33 (D): -4.078 0.029 0.327 -1.004 ----- -0.135 RESID 34 (G): 3.942 ----- -0.651 0.304 ----- -0.276 RESID 35 (D): -2.030 -0.240 -0.270 0.148 -0.827 0.091 RESID 36 (K): 0.848 0.156 0.352 -0.085 -0.368 -0.367 RESID 37 (V): -0.037 0.178 0.172 0.522 0.921 0.017 RESID 38 (H): 1.622 0.272 0.050 0.137 0.123 0.746 RESID 39 (T): 4.522 0.061 0.072 -0.094 -0.535 0.434 RESID 40 (V): -0.486 -0.470 0.562 -0.515 -1.694 0.155 RESID 41 (V): 1.101 -0.266 2.739 1.567 -0.503 0.142 RESID 42 (L): 0.945 -0.225 -2.132 1.810 0.063 0.940 RESID 43 (S): -1.857 1.253 0.321 -0.938 -1.486 -1.394 RESID 44 (T): -2.858 0.311 -1.540 -0.758 0.246 -0.012 RESID 45 (I): -2.756 0.322 -2.488 -3.835 0.162 -0.689 RESID 46 (D): -1.486 0.240 -0.038 -0.981 2.474 0.733 RESID 47 (K): -1.527 0.233 -1.255 -0.654 2.062 0.080 RESID 48 (L): 2.276 0.294 -1.797 -1.016 0.690 0.447 RESID 49 (Q): 1.680 0.839 0.636 -1.052 1.126 0.686 RESID 50 (A): -3.186 0.900 0.774 -0.520 2.674 1.025 RESID 51 (T): -2.732 0.299 ----- -1.683 0.320 -0.028 RESID 52 (P): ----- 0.259 0.288 -0.353 0.614 ----- RESID 53 (A): 3.188 -0.030 -0.727 0.308 -0.692 0.646 RESID 54 (S): -2.814 -0.103 -0.265 -0.901 -0.309 -0.261 RESID 55 (S): -1.360 -0.058 1.141 -1.226 -0.241 -0.281 RESID 56 (E): -1.077 0.072 1.757 -0.551 -0.198 0.052 RESID 57 (K): 0.094 -0.065 -0.145 1.201 2.252 0.347 RESID 58 (M): -2.266 -0.199 -1.641 -0.264 3.097 -0.050 RESID 59 (M): -1.913 0.788 0.479 -0.412 2.088 -1.012 RESID 60 (L): -4.220 0.561 0.476 -0.924 1.117 -0.315 RESID 61 (R): 1.340 0.013 -0.872 0.412 1.151 0.430 RESID 62 (L): 4.065 0.184 0.299 0.873 -2.275 0.912 RESID 63 (I): -2.609 0.345 0.772 0.101 0.196 -0.022 RESID 64 (G): 0.697 ----- -0.629 1.689 ----- 1.378 RESID 65 (K): -1.524 0.179 -0.235 -0.586 1.535 0.141 RESID 66 (V): -3.128 -0.203 -0.277 1.833 -0.165 0.046 RESID 67 (D): 3.929 -0.081 0.756 -0.990 -1.580 -0.061 RESID 68 (E): 2.031 0.009 0.556 -0.817 0.010 -0.095 RESID 69 (S): 1.192 -0.203 0.877 1.794 0.235 0.482 RESID 70 (K): 1.144 -0.117 2.084 -0.044 ----- 0.111 RESID 71 (K): 1.142 0.162 -0.892 -0.183 ----- -0.202 RESID 72 (R): 1.350 0.052 0.786 -0.146 1.497 0.054 RESID 73 (K): 1.919 0.468 -0.018 -1.235 1.930 -0.144 RESID 74 (D): 1.908 -0.002 1.458 -0.733 -0.137 0.132 RESID 75 (N): -0.485 0.096 0.966 -0.020 0.815 -0.235 RESID 76 (E): 0.441 -0.115 -0.212 -0.254 ----- -0.284 RESID 77 (G): -0.060 ----- 1.291 0.581 ----- 0.059 RESID 78 (N): 1.549 -0.180 0.781 0.212 -1.783 0.380 RESID 79 (E): -2.517 0.217 0.215 -0.484 2.161 -0.069 RESID 80 (V): 5.438 -0.220 1.248 2.113 -1.661 0.424 RESID 81 (V): 7.083 -0.019 ----- 0.600 1.088 0.166 RESID 82 (P): ----- 0.173 -0.708 -0.602 ----- ----- RESID 83 (K): -1.318 0.392 ----- -1.870 ----- -0.173 RESID 84 (P): ----- -0.201 0.606 -0.031 0.026 ----- RESID 85 (Q): -0.381 0.030 -0.257 -0.681 1.385 -0.015 RESID 86 (R): -0.697 0.208 0.006 0.623 -0.390 0.194 RESID 87 (H): 2.833 0.043 0.330 -0.578 1.737 0.284 RESID 88 (M): 2.664 0.997 -0.371 -0.512 2.554 0.045 RESID 89 (F): -3.634 -0.427 -1.216 1.508 2.712 -0.002 RESID 90 (S): -2.285 0.707 -0.436 -0.602 0.255 0.239 RESID 91 (F): -2.635 0.154 -1.304 -0.167 2.075 0.521 RESID 92 (N): -0.273 0.189 1.365 -1.075 -0.297 0.097 RESID 93 (N): 1.759 0.017 -0.158 0.220 0.945 -0.559 RESID 94 (R): 8.549 -0.329 -0.757 -0.708 ----- 0.586 RESID 95 (T): -0.278 -0.124 0.295 0.792 -0.021 -0.017 RESID 96 (V): -0.136 -0.126 0.961 -0.357 0.538 -0.557 RESID 97 (M): 1.230 -1.077 -0.580 ----- ----- -0.335 RESID 98 (D): -1.860 -0.057 0.097 0.610 -0.912 0.808 RESID 99 (N): 1.464 -0.018 0.555 -0.230 -0.206 -0.066 RESID 100 (I): 0.956 -0.175 -0.460 -1.292 -1.066 0.305 RESID 101 (K): -0.214 -0.266 -1.978 0.498 0.662 0.843 RESID 102 (M): 1.011 -0.268 0.684 0.176 -0.060 0.101 RESID 103 (T): 0.020 -0.160 -0.443 0.061 -0.537 -0.536 RESID 104 (L): -1.577 -0.138 -0.770 -0.302 1.346 0.006 RESID 105 (Q): 0.960 0.127 0.341 -0.018 -0.396 0.922 RESID 106 (Q): 0.282 -0.005 0.319 0.493 0.227 -0.165 RESID 107 (I): 1.277 -0.168 0.314 1.413 0.925 -0.107 RESID 108 (I): -3.848 -0.029 0.322 1.971 1.453 0.725 RESID 109 (S): -0.887 0.088 0.279 0.102 -0.116 -0.534 RESID 110 (R): 0.116 0.196 0.563 -0.679 0.425 0.050 RESID 111 (Y): -0.783 0.411 -1.913 -2.242 -0.400 0.062 RESID 112 (K): 0.995 0.250 -0.939 -1.332 0.356 0.404 RESID 113 (D): 2.077 0.184 -1.013 ----- 0.510 -0.184 RESID 114 (A): 2.453 0.078 -0.136 0.229 -0.310 0.446 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 108 Average Difference: 0.048 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 118 Average Difference: -0.094 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 108 Average Difference: 0.019 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 111 Average Difference: 0.137 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 100 Average Difference: -0.511 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 108 Average Difference: -0.082 +/- 0.509 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.417 113.417 115.914 -2.497 RESID 2 (S): HA 4.355 4.355 4.572 -0.217 RESID 2 (S): CA 58.647 58.647 58.480 0.167 RESID 2 (S): CB 63.504 63.504 64.049 -0.545 RESID 2 (S): H 8.096 8.096 8.661 -0.565 RESID 3 (H): HA 4.677 4.677 4.727 -0.050 RESID 3 (H): C 173.601 173.601 173.331 0.270 RESID 3 (H): CA 56.229 56.229 55.531 0.698 RESID 3 (H): CB 31.323 31.323 29.321 2.002 RESID 4 (S): N 113.555 113.555 112.251 1.304 RESID 4 (S): HA 5.483 5.483 4.944 0.539 RESID 4 (S): C 173.624 173.624 172.800 0.824 RESID 4 (S): CA 56.904 56.904 57.903 -0.999 RESID 4 (S): CB 65.900 65.900 65.650 0.250 RESID 4 (S): H 7.865 7.865 7.906 -0.041 RESID 5 (G): N 107.050 107.050 107.098 -0.048 RESID 5 (G): C 170.915 170.915 172.081 -1.166 RESID 5 (G): CA 45.417 45.417 44.946 0.471 RESID 5 (G): H 8.370 8.370 8.868 -0.498 RESID 6 (A): N 125.347 125.347 123.123 2.224 RESID 6 (A): HA 4.953 4.953 4.665 0.288 RESID 6 (A): C 176.816 176.816 176.223 0.593 RESID 6 (A): CA 52.605 52.605 52.292 0.313 RESID 6 (A): CB 19.373 19.373 19.014 0.359 RESID 6 (A): H 8.671 8.671 8.476 0.195 RESID 7 (A): N 120.077 120.077 125.964 -5.887 RESID 7 (A): HA 4.662 4.662 4.177 0.485 RESID 7 (A): C 176.697 176.697 175.802 0.895 RESID 7 (A): CA 51.668 51.668 49.686 1.982 RESID 7 (A): CB 24.048 24.048 21.418 2.630 RESID 7 (A): H 8.391 8.391 7.886 0.505 RESID 8 (I): N 125.517 125.517 119.667 5.850 RESID 8 (I): HA 4.987 4.987 4.929 0.058 RESID 8 (I): C 175.327 175.327 174.248 1.079 RESID 8 (I): CA 59.844 59.844 60.937 -1.093 RESID 8 (I): CB 39.589 39.589 41.376 -1.787 RESID 8 (I): H 9.383 9.383 7.798 1.585 RESID 9 (F): N 128.853 128.853 124.685 4.168 RESID 9 (F): HA 4.317 4.317 4.893 -0.576 RESID 9 (F): C 173.920 173.920 174.424 -0.504 RESID 9 (F): CA 56.118 56.118 55.768 0.350 RESID 9 (F): CB 39.825 39.825 42.409 -2.584 RESID 9 (F): H 8.467 8.467 9.297 -0.830 RESID 10 (E): N 126.396 126.396 125.493 0.903 RESID 10 (E): HA 3.202 3.202 3.478 -0.276 RESID 10 (E): C 175.226 175.226 175.828 -0.602 RESID 10 (E): CA 56.680 56.680 57.659 -0.979 RESID 10 (E): CB 26.695 26.695 27.538 -0.843 RESID 10 (E): H 8.769 8.769 8.874 -0.105 RESID 11 (K): N 105.585 105.585 110.118 -4.533 RESID 11 (K): HA 3.402 3.402 3.885 -0.483 RESID 11 (K): C 175.596 175.596 175.081 0.515 RESID 11 (K): CA 58.448 58.448 57.659 0.789 RESID 11 (K): CB 30.134 30.134 31.646 -1.512 RESID 11 (K): H 7.931 7.931 8.361 -0.430 RESID 12 (V): N 123.819 123.819 121.768 2.051 RESID 12 (V): HA 4.417 4.417 4.342 0.075 RESID 12 (V): C 175.188 175.188 174.691 0.497 RESID 12 (V): CA 61.685 61.685 59.909 1.776 RESID 12 (V): CB 34.179 34.179 34.251 -0.071 RESID 12 (V): H 7.954 7.954 7.986 -0.032 RESID 13 (S): N 121.981 121.981 123.202 -1.221 RESID 13 (S): HA 4.624 4.624 4.739 -0.115 RESID 13 (S): C 175.408 175.408 174.525 0.883 RESID 13 (S): CA 59.766 59.766 58.642 1.124 RESID 13 (S): CB 63.591 63.591 64.048 -0.457 RESID 13 (S): H 8.895 8.895 8.792 0.103 RESID 14 (G): N 113.215 113.215 110.099 3.116 RESID 14 (G): C 172.790 172.790 172.131 0.659 RESID 14 (G): CA 46.537 46.537 45.315 1.222 RESID 14 (G): H 8.287 8.287 9.098 -0.811 RESID 15 (I): N 123.244 123.244 119.782 3.462 RESID 15 (I): HA 4.820 4.820 4.403 0.417 RESID 15 (I): C 175.417 175.417 174.107 1.310 RESID 15 (I): CA 59.303 59.303 59.425 -0.122 RESID 15 (I): CB 41.796 41.796 40.107 1.689 RESID 15 (I): H 8.330 8.330 7.743 0.587 RESID 16 (I): N 127.640 127.640 128.675 -1.035 RESID 16 (I): HA 4.967 4.967 4.314 0.653 RESID 16 (I): C 173.248 173.248 173.757 -0.509 RESID 16 (I): CA 59.812 59.812 60.037 -0.225 RESID 16 (I): CB 41.723 41.723 39.403 2.320 RESID 16 (I): H 9.438 9.438 9.261 0.177 RESID 17 (A): N 127.760 127.760 131.083 -3.323 RESID 17 (A): HA 5.105 5.105 4.973 0.132 RESID 17 (A): C 177.510 177.510 175.827 1.683 RESID 17 (A): CA 51.445 51.445 50.464 0.981 RESID 17 (A): CB 22.161 22.161 22.361 -0.200 RESID 17 (A): H 8.968 8.968 8.496 0.472 RESID 18 (I): N 122.269 122.269 124.325 -2.056 RESID 18 (I): HA 4.591 4.591 4.414 0.177 RESID 18 (I): C 174.334 174.334 175.794 -1.460 RESID 18 (I): CA 60.656 60.656 60.904 -0.248 RESID 18 (I): CB 39.064 39.064 38.077 0.987 RESID 18 (I): H 8.665 8.665 8.299 0.366 RESID 19 (N): N 127.568 127.568 127.025 0.543 RESID 19 (N): HA 5.080 5.080 4.758 0.322 RESID 19 (N): C 174.784 174.784 175.267 -0.483 RESID 19 (N): CA 51.638 51.638 52.807 -1.169 RESID 19 (N): CB 39.591 39.591 39.231 0.360 RESID 19 (N): H 9.378 9.378 9.085 0.293 RESID 20 (E): N 121.587 121.587 124.997 -3.410 RESID 20 (E): HA 4.703 4.703 4.344 0.359 RESID 20 (E): C 176.152 176.152 176.029 0.123 RESID 20 (E): CA 55.891 55.891 57.379 -1.488 RESID 20 (E): CB 30.867 30.867 29.679 1.188 RESID 20 (E): H 9.046 9.046 8.414 0.632 RESID 21 (D): N 121.077 121.077 117.717 3.360 RESID 21 (D): HA 4.619 4.619 4.698 -0.079 RESID 21 (D): C 175.688 175.688 176.921 -1.233 RESID 21 (D): CA 55.512 55.512 55.129 0.383 RESID 21 (D): CB 40.476 40.476 41.483 -1.007 RESID 21 (D): H 8.724 8.724 8.380 0.344 RESID 22 (V): N 113.035 113.035 115.990 -2.955 RESID 22 (V): HA 4.318 4.318 4.329 -0.011 RESID 22 (V): C 173.445 173.445 176.375 -2.930 RESID 22 (V): CA 59.049 59.049 59.962 -0.913 RESID 22 (V): CB 34.022 34.022 32.816 1.206 RESID 22 (V): H 6.844 6.844 7.189 -0.345 RESID 23 (S): N 114.945 114.945 114.617 0.328 RESID 23 (S): HA 4.735 4.735 4.719 0.016 RESID 23 (S): CA 53.765 53.765 60.390 -6.625 RESID 23 (S): CB 64.743 64.743 61.813 2.930 RESID 23 (S): H 8.046 8.046 8.733 -0.687 RESID 24 (P): HA 4.768 4.768 4.840 -0.072 RESID 24 (P): C 174.807 174.807 175.438 -0.631 RESID 24 (P): CA 62.760 62.760 62.730 0.030 RESID 24 (P): CB 34.741 34.741 31.783 2.958 RESID 25 (A): N 120.415 120.415 118.090 2.325 RESID 25 (A): HA 4.515 4.515 4.184 0.331 RESID 25 (A): C 175.790 175.790 176.265 -0.475 RESID 25 (A): CA 52.533 52.533 52.807 -0.274 RESID 25 (A): CB 20.582 20.582 18.426 2.156 RESID 25 (A): H 7.979 7.979 8.028 -0.049 RESID 26 (E): N 115.395 115.395 122.272 -6.877 RESID 26 (E): HA 5.039 5.039 5.068 -0.029 RESID 26 (E): C 174.619 174.619 175.090 -0.471 RESID 26 (E): CA 54.029 54.029 54.188 -0.159 RESID 26 (E): CB 34.616 34.616 33.308 1.308 RESID 26 (E): H 7.851 7.851 8.013 -0.162 RESID 27 (L): N 124.661 124.661 123.318 1.343 RESID 27 (L): HA 5.026 5.026 4.918 0.108 RESID 27 (L): C 174.740 174.740 174.878 -0.138 RESID 27 (L): CA 53.781 53.781 53.997 -0.216 RESID 27 (L): CB 45.609 45.609 44.679 0.930 RESID 27 (L): H 8.898 8.898 9.448 -0.550 RESID 28 (T): N 121.731 121.731 124.847 -3.116 RESID 28 (T): HA 5.207 5.207 5.113 0.094 RESID 28 (T): C 172.661 172.661 173.740 -1.079 RESID 28 (T): CA 61.178 61.178 62.609 -1.431 RESID 28 (T): CB 71.422 71.422 69.174 2.248 RESID 28 (T): H 9.283 9.283 9.105 0.178 RESID 29 (W): N 128.950 128.950 131.736 -2.786 RESID 29 (W): HA 5.431 5.431 5.144 0.287 RESID 29 (W): C 173.939 173.939 174.479 -0.540 RESID 29 (W): CA 55.782 55.782 56.015 -0.233 RESID 29 (W): CB 32.177 32.177 30.540 1.637 RESID 29 (W): H 9.399 9.399 9.458 -0.059 RESID 30 (R): N 126.402 126.402 130.202 -3.800 RESID 30 (R): HA 4.829 4.829 4.364 0.465 RESID 30 (R): C 174.751 174.751 175.955 -1.204 RESID 30 (R): CA 53.389 53.389 53.882 -0.492 RESID 30 (R): CB 33.818 33.818 31.074 2.744 RESID 30 (R): H 7.613 7.613 9.136 -1.523 RESID 31 (S): N 118.353 118.353 120.153 -1.800 RESID 31 (S): HA 4.138 4.138 3.696 0.442 RESID 31 (S): C 176.426 176.426 175.011 1.415 RESID 31 (S): CA 58.013 58.013 59.018 -1.005 RESID 31 (S): CB 64.081 64.081 63.424 0.657 RESID 31 (S): H 8.086 8.086 8.175 -0.089 RESID 32 (T): N 119.213 119.213 116.620 2.593 RESID 32 (T): HA 3.856 3.856 4.194 -0.338 RESID 32 (T): C 175.664 175.664 175.357 0.307 RESID 32 (T): CA 66.142 66.142 64.724 1.418 RESID 32 (T): CB 68.446 68.446 68.836 -0.390 RESID 32 (T): H 8.556 8.556 8.246 0.310 RESID 33 (D): N 117.260 117.260 120.118 -2.858 RESID 33 (D): HA 4.627 4.627 4.633 -0.006 RESID 33 (D): C 177.098 177.098 177.240 -0.142 RESID 33 (D): CA 54.367 54.367 54.800 -0.433 RESID 33 (D): H 8.236 8.236 7.860 0.376 RESID 34 (G): N 109.136 109.136 107.764 1.372 RESID 34 (G): C 173.778 173.778 174.691 -0.913 RESID 34 (G): CA 45.399 45.399 45.025 0.374 RESID 34 (G): H 7.935 7.935 8.142 -0.207 RESID 35 (D): N 117.913 117.913 119.854 -1.941 RESID 35 (D): HA 4.530 4.530 4.612 -0.082 RESID 35 (D): C 175.403 175.403 175.245 0.158 RESID 35 (D): CA 54.811 54.811 55.193 -0.382 RESID 35 (D): CB 41.042 41.042 41.670 -0.628 RESID 35 (D): H 8.271 8.271 8.042 0.229 RESID 36 (K): N 120.335 120.335 118.359 1.976 RESID 36 (K): HA 4.907 4.907 4.726 0.181 RESID 36 (K): C 174.651 174.651 174.107 0.544 RESID 36 (K): CA 55.407 55.407 55.294 0.113 RESID 36 (K): CB 35.834 35.834 36.150 -0.316 RESID 36 (K): H 7.769 7.769 7.710 0.059 RESID 37 (V): N 121.484 121.484 121.838 -0.354 RESID 37 (V): HA 5.315 5.315 5.114 0.201 RESID 37 (V): C 175.069 175.069 174.920 0.149 RESID 37 (V): CA 60.098 60.098 59.632 0.466 RESID 37 (V): CB 36.058 36.058 35.250 0.808 RESID 37 (V): H 8.582 8.582 8.639 -0.057 RESID 38 (H): N 125.660 125.660 124.030 1.630 RESID 38 (H): HA 5.084 5.084 4.887 0.197 RESID 38 (H): C 173.268 173.268 173.141 0.127 RESID 38 (H): CA 56.068 56.068 55.931 0.137 RESID 38 (H): CB 34.088 34.088 34.298 -0.210 RESID 38 (H): H 9.621 9.621 8.963 0.658 RESID 39 (T): N 124.752 124.752 120.844 3.908 RESID 39 (T): HA 5.139 5.139 5.120 0.019 RESID 39 (T): C 173.208 173.208 173.399 -0.191 RESID 39 (T): CA 61.518 61.518 61.688 -0.170 RESID 39 (T): CB 70.665 70.665 70.077 0.588 RESID 39 (T): H 8.527 8.527 8.187 0.340 RESID 40 (V): N 126.002 126.002 127.833 -1.831 RESID 40 (V): HA 3.924 3.924 4.336 -0.412 RESID 40 (V): C 174.731 174.731 174.282 0.449 RESID 40 (V): CA 60.350 60.350 61.156 -0.806 RESID 40 (V): CB 34.365 34.365 34.479 -0.114 RESID 40 (V): H 9.388 9.388 9.292 0.096 RESID 41 (V): N 129.872 129.872 128.488 1.384 RESID 41 (V): HA 3.984 3.984 4.290 -0.306 RESID 41 (V): C 179.410 179.410 176.897 2.513 RESID 41 (V): CA 63.616 63.616 61.682 1.934 RESID 41 (V): CB 30.988 30.988 31.112 -0.124 RESID 41 (V): H 9.054 9.054 8.922 0.132 RESID 42 (L): N 130.076 130.076 129.455 0.621 RESID 42 (L): HA 3.954 3.954 4.184 -0.230 RESID 42 (L): C 176.121 176.121 178.459 -2.338 RESID 42 (L): CA 58.622 58.622 57.106 1.516 RESID 42 (L): CB 40.823 40.823 40.423 0.400 RESID 42 (L): H 9.193 9.193 8.211 0.982 RESID 43 (S): N 109.703 109.703 112.513 -2.810 RESID 43 (S): HA 3.944 3.944 3.047 0.897 RESID 43 (S): C 175.455 175.455 175.225 0.230 RESID 43 (S): CA 59.442 59.442 60.463 -1.021 RESID 43 (S): CB 61.299 61.299 62.712 -1.413 RESID 43 (S): H 6.961 6.961 8.413 -1.452 RESID 44 (T): N 110.409 110.409 112.533 -2.124 RESID 44 (T): HA 4.519 4.519 4.277 0.242 RESID 44 (T): C 173.493 173.493 175.068 -1.575 RESID 44 (T): CA 62.076 62.076 62.652 -0.576 RESID 44 (T): CB 69.788 69.788 69.605 0.183 RESID 44 (T): H 7.657 7.657 7.707 -0.050 RESID 45 (I): N 120.972 120.972 123.512 -2.540 RESID 45 (I): HA 4.325 4.325 3.985 0.340 RESID 45 (I): C 173.882 173.882 176.361 -2.479 RESID 45 (I): CA 58.040 58.040 61.654 -3.614 RESID 45 (I): CB 36.500 36.500 36.167 0.333 RESID 45 (I): H 7.089 7.089 7.731 -0.642 RESID 46 (D): N 126.759 126.759 129.447 -2.688 RESID 46 (D): HA 4.662 4.662 4.462 0.200 RESID 46 (D): C 175.424 175.424 175.881 -0.457 RESID 46 (D): CA 55.017 55.017 56.013 -0.996 RESID 46 (D): CB 44.583 44.583 41.822 2.760 RESID 46 (D): H 9.372 9.372 8.494 0.878 RESID 47 (K): N 111.663 111.663 113.640 -1.977 RESID 47 (K): HA 4.753 4.753 4.522 0.231 RESID 47 (K): C 172.574 172.574 173.849 -1.275 RESID 47 (K): CA 54.615 54.615 55.403 -0.788 RESID 47 (K): CB 36.196 36.196 34.680 1.516 RESID 47 (K): H 7.522 7.522 7.530 -0.008 RESID 48 (L): N 123.295 123.295 121.363 1.932 RESID 48 (L): HA 5.143 5.143 4.825 0.318 RESID 48 (L): C 174.770 174.770 176.061 -1.291 RESID 48 (L): CA 52.936 52.936 53.851 -0.915 RESID 48 (L): CB 45.580 45.580 44.958 0.622 RESID 48 (L): H 8.938 8.938 8.412 0.526 RESID 49 (Q): N 120.979 120.979 121.367 -0.388 RESID 49 (Q): HA 5.512 5.512 4.643 0.869 RESID 49 (Q): C 174.626 174.626 174.057 0.569 RESID 49 (Q): CA 53.631 53.631 54.823 -1.192 RESID 49 (Q): CB 34.089 34.089 33.099 0.990 RESID 49 (Q): H 9.246 9.246 8.694 0.552 RESID 50 (A): N 122.440 122.440 124.938 -2.498 RESID 50 (A): HA 5.808 5.808 4.601 1.207 RESID 50 (A): C 177.277 177.277 176.147 1.130 RESID 50 (A): CA 50.621 50.621 51.375 -0.754 RESID 50 (A): CB 24.523 24.523 22.114 2.409 RESID 50 (A): H 9.365 9.365 8.246 1.119 RESID 51 (T): N 114.289 114.289 116.258 -1.969 RESID 51 (T): HA 4.615 4.615 4.633 -0.018 RESID 51 (T): CA 59.197 59.197 59.197 0.000 RESID 51 (T): CB 67.937 67.937 68.511 -0.574 RESID 51 (T): H 8.368 8.368 8.057 0.311 RESID 52 (P): HA 4.531 4.531 4.260 0.271 RESID 52 (P): C 178.380 178.380 178.576 -0.196 RESID 52 (P): CA 62.375 62.375 62.764 -0.389 RESID 52 (P): CB 32.640 32.640 31.961 0.679 RESID 53 (A): N 126.235 126.235 122.499 3.736 RESID 53 (A): HA 4.030 4.030 3.934 0.096 RESID 53 (A): C 177.700 177.700 178.202 -0.502 RESID 53 (A): CA 54.795 54.795 54.339 0.456 RESID 53 (A): CB 18.019 18.019 18.381 -0.363 RESID 53 (A): H 9.122 9.122 8.641 0.481 RESID 54 (S): N 107.216 107.216 110.590 -3.374 RESID 54 (S): HA 4.238 4.238 4.267 -0.029 RESID 54 (S): C 174.957 174.957 174.728 0.229 RESID 54 (S): CA 58.260 58.260 59.573 -1.313 RESID 54 (S): CB 63.120 63.120 63.270 -0.150 RESID 54 (S): H 7.620 7.620 7.861 -0.241 RESID 55 (S): N 117.523 117.523 117.242 0.281 RESID 55 (S): HA 4.469 4.469 4.496 -0.027 RESID 55 (S): C 174.952 174.952 174.861 0.091 RESID 55 (S): CA 57.500 57.500 57.807 -0.307 RESID 55 (S): CB 63.801 63.801 63.919 -0.118 RESID 55 (S): H 7.676 7.676 7.928 -0.252 RESID 56 (E): N 124.557 124.557 126.182 -1.625 RESID 56 (E): HA 4.179 4.179 4.105 0.074 RESID 56 (E): C 177.924 177.924 176.882 1.042 RESID 56 (E): CA 57.661 57.661 58.215 -0.555 RESID 56 (E): CB 29.829 29.829 29.711 0.118 RESID 56 (E): H 8.844 8.844 8.752 0.092 RESID 57 (K): N 119.220 119.220 119.205 0.015 RESID 57 (K): HA 4.296 4.296 4.545 -0.249 RESID 57 (K): C 175.667 175.667 175.532 0.135 RESID 57 (K): CA 55.855 55.855 54.306 1.549 RESID 57 (K): CB 33.855 33.855 32.200 1.655 RESID 57 (K): H 8.259 8.259 7.507 0.752 RESID 58 (M): N 123.270 123.270 126.207 -2.937 RESID 58 (M): HA 4.288 4.288 4.870 -0.582 RESID 58 (M): C 174.107 174.107 175.509 -1.402 RESID 58 (M): CA 55.067 55.067 55.407 -0.340 RESID 58 (M): CB 35.381 35.381 32.276 3.104 RESID 58 (M): H 8.811 8.811 9.039 -0.228 RESID 59 (M): N 120.490 120.490 122.364 -1.874 RESID 59 (M): HA 5.873 5.873 4.940 0.933 RESID 59 (M): C 174.459 174.459 173.974 0.485 RESID 59 (M): CA 54.903 54.903 55.402 -0.499 RESID 59 (M): CB 39.231 39.231 37.887 1.344 RESID 59 (M): H 8.395 8.395 9.370 -0.975 RESID 60 (L): N 118.105 118.105 122.204 -4.099 RESID 60 (L): HA 5.664 5.664 4.880 0.784 RESID 60 (L): C 175.664 175.664 175.274 0.390 RESID 60 (L): CA 53.128 53.128 53.734 -0.606 RESID 60 (L): CB 47.435 47.435 44.676 2.759 RESID 60 (L): H 9.103 9.103 9.295 -0.192 RESID 61 (R): N 120.757 120.757 121.079 -0.322 RESID 61 (R): HA 5.458 5.458 5.072 0.386 RESID 61 (R): C 173.515 173.515 174.202 -0.687 RESID 61 (R): CA 54.724 54.724 54.430 0.294 RESID 61 (R): CB 35.132 35.132 34.034 1.098 RESID 61 (R): H 9.287 9.287 8.157 1.130 RESID 62 (L): N 127.139 127.139 123.500 3.639 RESID 62 (L): HA 5.029 5.029 4.774 0.255 RESID 62 (L): C 175.440 175.440 175.125 0.315 RESID 62 (L): CA 54.400 54.400 53.592 0.808 RESID 62 (L): CB 43.103 43.103 45.116 -2.013 RESID 62 (L): H 9.307 9.307 8.106 1.201 RESID 63 (I): N 123.292 123.292 125.850 -2.558 RESID 63 (I): HA 4.588 4.588 4.229 0.359 RESID 63 (I): C 176.319 176.319 175.666 0.653 RESID 63 (I): CA 59.387 59.387 59.182 0.205 RESID 63 (I): CB 38.121 38.121 38.042 0.079 RESID 63 (I): H 8.891 8.891 8.617 0.274 RESID 64 (G): N 115.565 115.565 114.829 0.736 RESID 64 (G): C 172.551 172.551 173.240 -0.689 RESID 64 (G): CA 45.429 45.429 43.616 1.813 RESID 64 (G): H 9.356 9.356 8.004 1.352 RESID 65 (K): N 119.442 119.442 120.626 -1.184 RESID 65 (K): HA 4.295 4.295 4.213 0.082 RESID 65 (K): C 176.205 176.205 176.449 -0.244 RESID 65 (K): CA 56.588 56.588 57.638 -1.050 RESID 65 (K): CB 34.353 34.353 32.988 1.365 RESID 65 (K): H 8.361 8.361 8.240 0.121 RESID 66 (V): N 122.131 122.131 125.076 -2.945 RESID 66 (V): HA 4.086 4.086 4.182 -0.096 RESID 66 (V): C 175.265 175.265 174.400 0.865 RESID 66 (V): CA 62.063 62.063 61.620 0.443 RESID 66 (V): CB 33.264 33.264 33.412 -0.148 RESID 66 (V): H 8.637 8.637 8.218 0.419 RESID 67 (D): N 125.510 125.510 118.547 6.963 RESID 67 (D): HA 4.727 4.727 4.574 0.153 RESID 67 (D): C 176.708 176.708 174.220 2.488 RESID 67 (D): CA 53.140 53.140 53.815 -0.675 RESID 67 (D): CB 40.930 40.930 41.984 -1.054 RESID 67 (D): H 8.460 8.460 8.344 0.116 RESID 68 (E): N 124.449 124.449 117.395 7.054 RESID 68 (E): HA 4.088 4.088 4.402 -0.314 RESID 68 (E): C 177.451 177.451 174.981 2.470 RESID 68 (E): CA 57.855 57.855 56.829 1.026 RESID 68 (E): CB 29.677 29.677 29.646 0.031 RESID 68 (E): H 8.752 8.752 8.485 0.267 RESID 69 (S): N 115.515 115.515 113.444 2.071 RESID 69 (S): HA 4.329 4.329 4.573 -0.244 RESID 69 (S): C 175.277 175.277 174.294 0.983 RESID 69 (S): CA 60.139 60.139 59.236 0.903 RESID 69 (S): CB 63.223 63.223 63.518 -0.295 RESID 69 (S): H 8.497 8.497 8.322 0.175 RESID 70 (K): N 121.733 121.733 120.534 1.199 RESID 70 (K): HA 4.410 4.410 4.478 -0.068 RESID 70 (K): C 177.124 177.124 176.144 0.980 RESID 70 (K): CA 55.324 55.324 56.558 -1.234 RESID 70 (K): H 7.689 7.689 8.169 -0.480 RESID 71 (K): N 121.012 121.012 118.366 2.646 RESID 71 (K): HA 4.407 4.407 3.927 0.480 RESID 71 (K): C 176.175 176.175 175.641 0.534 RESID 71 (K): CA 56.612 56.612 57.667 -1.055 RESID 71 (K): H 7.750 7.750 8.116 -0.365 RESID 72 (R): N 122.064 122.064 117.757 4.307 RESID 72 (R): HA 4.601 4.601 4.645 -0.044 RESID 72 (R): C 175.228 175.228 174.568 0.660 RESID 72 (R): CA 54.929 54.929 55.000 -0.071 RESID 72 (R): CB 32.325 32.325 33.613 -1.288 RESID 72 (R): H 8.420 8.420 8.681 -0.261 RESID 73 (K): N 121.217 121.217 117.896 3.321 RESID 73 (K): HA 4.933 4.933 4.995 -0.062 RESID 73 (K): C 177.010 177.010 175.949 1.061 RESID 73 (K): CA 55.205 55.205 54.981 0.224 RESID 73 (K): CB 34.680 34.680 34.523 0.157 RESID 73 (K): H 8.401 8.401 8.361 0.040 RESID 74 (D): N 122.025 122.025 120.634 1.391 RESID 74 (D): HA 4.710 4.710 4.694 0.016 RESID 74 (D): C 177.475 177.475 176.202 1.273 RESID 74 (D): CA 52.756 52.756 53.724 -0.968 RESID 74 (D): CB 41.022 41.022 41.461 -0.439 RESID 74 (D): H 8.582 8.582 8.504 0.078 RESID 75 (N): N 116.228 116.228 115.199 1.029 RESID 75 (N): HA 4.536 4.536 4.398 0.138 RESID 75 (N): C 175.999 175.999 174.800 1.199 RESID 75 (N): CA 54.853 54.853 55.019 -0.166 RESID 75 (N): CB 38.132 38.132 37.353 0.778 RESID 75 (N): H 8.433 8.433 8.858 -0.425 RESID 76 (E): N 118.958 118.958 118.041 0.917 RESID 76 (E): HA 4.381 4.381 4.508 -0.127 RESID 76 (E): C 176.556 176.556 176.862 -0.306 RESID 76 (E): CA 56.163 56.163 56.509 -0.346 RESID 76 (E): H 8.162 8.162 8.431 -0.269 RESID 77 (G): N 108.062 108.062 107.144 0.918 RESID 77 (G): C 174.247 174.247 174.006 0.241 RESID 77 (G): CA 45.210 45.210 44.775 0.435 RESID 77 (G): H 8.106 8.106 8.154 -0.048 RESID 78 (N): N 119.929 119.929 120.063 -0.134 RESID 78 (N): HA 4.746 4.746 4.718 0.028 RESID 78 (N): C 175.035 175.035 174.064 0.971 RESID 78 (N): CA 52.795 52.795 53.413 -0.618 RESID 78 (N): CB 38.945 38.945 39.349 -0.404 RESID 78 (N): H 8.569 8.569 8.402 0.167 RESID 79 (E): N 121.658 121.658 118.856 2.802 RESID 79 (E): HA 4.481 4.481 4.908 -0.427 RESID 79 (E): C 176.302 176.302 175.766 0.536 RESID 79 (E): CA 56.662 56.662 55.343 1.319 RESID 79 (E): CB 30.643 30.643 31.439 -0.796 RESID 79 (E): H 8.691 8.691 8.471 0.220 RESID 80 (V): N 123.997 123.997 118.686 5.311 RESID 80 (V): HA 4.255 4.255 4.520 -0.265 RESID 80 (V): C 175.544 175.544 173.739 1.805 RESID 80 (V): CA 61.293 61.293 60.292 1.001 RESID 80 (V): CB 33.543 33.543 34.984 -1.441 RESID 80 (V): H 8.581 8.581 8.997 -0.416 RESID 81 (V): N 126.545 126.545 119.564 6.981 RESID 81 (V): HA 4.426 4.426 4.445 -0.019 RESID 81 (V): CA 59.551 59.551 59.646 -0.095 RESID 81 (V): CB 32.894 32.894 32.429 0.465 RESID 81 (V): H 8.407 8.407 8.152 0.255 RESID 82 (P): HA 4.432 4.432 4.436 -0.004 RESID 82 (P): C 176.036 176.036 176.682 -0.646 RESID 82 (P): CA 62.565 62.565 62.798 -0.233 RESID 83 (K): N 121.727 121.727 124.114 -2.387 RESID 83 (K): HA 4.551 4.551 4.321 0.230 RESID 83 (K): CA 53.779 53.779 55.301 -1.522 RESID 83 (K): H 8.316 8.316 8.298 0.018 RESID 84 (P): HA 4.293 4.293 4.384 -0.091 RESID 84 (P): C 176.883 176.883 176.207 0.676 RESID 84 (P): CA 62.476 62.476 62.770 -0.294 RESID 84 (P): CB 32.441 32.441 32.335 0.106 RESID 85 (Q): N 121.423 121.423 123.268 -1.845 RESID 85 (Q): HA 4.145 4.145 4.067 0.078 RESID 85 (Q): C 175.026 175.026 175.011 0.015 RESID 85 (Q): CA 56.041 56.041 56.946 -0.905 RESID 85 (Q): CB 29.809 29.809 28.400 1.409 RESID 85 (Q): H 8.471 8.471 8.543 -0.072 RESID 86 (R): N 120.972 120.972 121.157 -0.185 RESID 86 (R): HA 5.187 5.187 4.972 0.215 RESID 86 (R): C 175.091 175.091 174.748 0.343 RESID 86 (R): CA 54.392 54.392 53.824 0.568 RESID 86 (R): CB 33.428 33.428 34.131 -0.703 RESID 86 (R): H 8.265 8.265 7.958 0.307 RESID 87 (H): N 120.390 120.390 117.931 2.459 RESID 87 (H): HA 4.745 4.745 4.717 0.028 RESID 87 (H): C 173.730 173.730 173.319 0.411 RESID 87 (H): CA 54.207 54.207 54.575 -0.368 RESID 87 (H): CB 33.597 33.597 31.916 1.681 RESID 87 (H): H 8.590 8.590 8.192 0.398 RESID 88 (M): N 126.611 126.611 123.420 3.191 RESID 88 (M): HA 5.320 5.320 4.344 0.976 RESID 88 (M): C 173.520 173.520 174.019 -0.499 RESID 88 (M): CA 54.782 54.782 55.336 -0.554 RESID 88 (M): CB 35.451 35.451 32.920 2.530 RESID 88 (M): H 8.716 8.716 8.760 -0.044 RESID 89 (F): N 122.328 122.328 126.103 -3.775 RESID 89 (F): HA 5.210 5.210 5.604 -0.394 RESID 89 (F): C 174.448 174.448 175.407 -0.959 RESID 89 (F): CA 56.452 56.452 54.786 1.666 RESID 89 (F): CB 44.088 44.088 41.096 2.992 RESID 89 (F): H 8.989 8.989 8.579 0.410 RESID 90 (S): N 116.094 116.094 117.889 -1.795 RESID 90 (S): HA 5.681 5.681 4.999 0.682 RESID 90 (S): C 173.094 173.094 173.695 -0.601 RESID 90 (S): CA 56.645 56.645 57.306 -0.660 RESID 90 (S): CB 64.824 64.824 64.686 0.137 RESID 90 (S): H 8.680 8.680 8.438 0.242 RESID 91 (F): N 120.812 120.812 123.777 -2.965 RESID 91 (F): HA 4.894 4.894 4.725 0.169 RESID 91 (F): C 174.500 174.500 175.273 -0.773 RESID 91 (F): CA 57.402 57.402 57.600 -0.198 RESID 91 (F): CB 43.327 43.327 41.376 1.951 RESID 91 (F): H 9.050 9.050 8.262 0.788 RESID 92 (N): N 115.876 115.876 117.221 -1.345 RESID 92 (N): HA 5.102 5.102 4.916 0.186 RESID 92 (N): C 174.901 174.901 173.598 1.303 RESID 92 (N): CA 52.207 52.207 52.812 -0.605 RESID 92 (N): CB 39.864 39.864 40.016 -0.152 RESID 92 (N): H 9.135 9.135 9.113 0.022 RESID 93 (N): N 118.335 118.335 117.335 1.000 RESID 93 (N): HA 4.901 4.901 4.891 0.010 RESID 93 (N): C 174.579 174.579 174.936 -0.357 RESID 93 (N): CA 53.028 53.028 53.182 -0.154 RESID 93 (N): CB 41.802 41.802 40.678 1.124 RESID 93 (N): H 7.271 7.271 7.756 -0.485 RESID 94 (R): N 129.027 129.027 121.249 7.778 RESID 94 (R): HA 3.865 3.865 4.271 -0.406 RESID 94 (R): C 176.782 176.782 177.466 -0.684 RESID 94 (R): CA 59.051 59.051 58.585 0.466 RESID 94 (R): H 9.334 9.334 8.767 0.567 RESID 95 (T): N 115.756 115.756 115.458 0.298 RESID 95 (T): HA 4.028 4.028 4.220 -0.192 RESID 95 (T): C 176.742 176.742 176.494 0.248 RESID 95 (T): CA 66.325 66.325 66.168 0.157 RESID 95 (T): CB 68.281 68.281 68.527 -0.246 RESID 95 (T): H 8.000 8.000 8.139 -0.139 RESID 96 (V): N 121.852 121.852 121.816 0.036 RESID 96 (V): HA 3.796 3.796 3.879 -0.083 RESID 96 (V): C 177.587 177.587 176.722 0.865 RESID 96 (V): CA 65.958 65.958 66.704 -0.746 RESID 96 (V): CB 32.027 32.027 31.959 0.068 RESID 96 (V): H 7.609 7.609 8.252 -0.643 RESID 97 (M): N 117.469 117.469 116.045 1.424 RESID 97 (M): HA 2.337 2.337 3.609 -1.272 RESID 97 (M): C 177.257 177.257 177.942 -0.685 RESID 97 (M): H 7.337 7.337 7.814 -0.477 RESID 98 (D): N 118.162 118.162 120.481 -2.319 RESID 98 (D): HA 4.316 4.316 4.403 -0.087 RESID 98 (D): C 178.771 178.771 178.615 0.156 RESID 98 (D): CA 57.554 57.554 57.272 0.282 RESID 98 (D): CB 39.779 39.779 40.530 -0.751 RESID 98 (D): H 8.729 8.729 7.764 0.965 RESID 99 (N): N 120.303 120.303 119.434 0.869 RESID 99 (N): HA 4.469 4.469 4.463 0.006 RESID 99 (N): C 178.220 178.220 177.463 0.757 RESID 99 (N): CA 56.094 56.094 56.045 0.049 RESID 99 (N): CB 38.372 38.372 38.313 0.059 RESID 99 (N): H 8.104 8.104 8.253 -0.149 RESID 100 (I): N 121.160 121.160 120.795 0.365 RESID 100 (I): HA 3.646 3.646 3.681 -0.035 RESID 100 (I): C 177.361 177.361 177.940 -0.579 RESID 100 (I): CA 62.746 62.746 64.425 -1.679 RESID 100 (I): CB 35.702 35.702 37.687 -1.985 RESID 100 (I): H 8.020 8.020 7.672 0.348 RESID 101 (K): N 120.747 120.747 120.574 0.173 RESID 101 (K): HA 3.684 3.684 3.790 -0.106 RESID 101 (K): C 177.127 177.127 178.883 -1.756 RESID 101 (K): CA 60.160 60.160 59.632 0.528 RESID 101 (K): CB 32.997 32.997 32.265 0.732 RESID 101 (K): H 8.907 8.907 7.580 1.327 RESID 102 (M): N 116.126 116.126 114.587 1.539 RESID 102 (M): HA 4.245 4.245 4.464 -0.219 RESID 102 (M): C 178.941 178.941 178.274 0.667 RESID 102 (M): CA 58.367 58.367 58.544 -0.177 RESID 102 (M): CB 32.055 32.055 32.681 -0.626 RESID 102 (M): H 8.002 8.002 7.739 0.263 RESID 103 (T): N 117.988 117.988 117.746 0.242 RESID 103 (T): HA 3.861 3.861 3.833 0.028 RESID 103 (T): C 176.493 176.493 177.275 -0.782 RESID 103 (T): CA 66.168 66.168 66.488 -0.320 RESID 103 (T): CB 67.923 67.923 68.406 -0.483 RESID 103 (T): H 7.694 7.694 8.614 -0.920 RESID 104 (L): N 119.248 119.248 121.194 -1.946 RESID 104 (L): HA 3.880 3.880 3.904 -0.024 RESID 104 (L): C 178.072 178.072 178.569 -0.497 RESID 104 (L): CA 58.046 58.046 58.679 -0.633 RESID 104 (L): CB 42.894 42.894 41.397 1.497 RESID 104 (L): H 8.530 8.530 8.230 0.300 RESID 105 (Q): N 119.071 119.071 117.708 1.363 RESID 105 (Q): HA 3.968 3.968 3.829 0.139 RESID 105 (Q): C 178.675 178.675 178.253 0.422 RESID 105 (Q): CA 59.073 59.073 59.116 -0.043 RESID 105 (Q): CB 27.968 27.968 28.269 -0.301 RESID 105 (Q): H 8.623 8.623 7.889 0.734 RESID 106 (Q): N 117.946 117.946 117.864 0.082 RESID 106 (Q): HA 4.039 4.039 4.040 -0.001 RESID 106 (Q): C 178.677 178.677 178.246 0.431 RESID 106 (Q): CA 58.715 58.715 58.320 0.395 RESID 106 (Q): CB 28.464 28.464 28.063 0.401 RESID 106 (Q): H 7.581 7.581 7.865 -0.284 RESID 107 (I): N 120.013 120.013 118.414 1.599 RESID 107 (I): HA 3.465 3.465 3.728 -0.263 RESID 107 (I): C 177.586 177.586 177.287 0.299 RESID 107 (I): CA 65.482 65.482 63.673 1.809 RESID 107 (I): CB 39.139 39.139 38.483 0.656 RESID 107 (I): H 7.801 7.801 7.736 0.065 RESID 108 (I): N 117.686 117.686 120.752 -3.066 RESID 108 (I): HA 3.784 3.784 3.740 0.044 RESID 108 (I): C 179.171 179.171 178.522 0.649 RESID 108 (I): CA 65.603 65.603 65.556 0.047 RESID 108 (I): CB 38.241 38.241 37.766 0.475 RESID 108 (I): H 8.734 8.734 8.121 0.613 RESID 109 (S): N 114.198 114.198 115.022 -0.824 RESID 109 (S): HA 4.214 4.214 4.099 0.115 RESID 109 (S): C 176.381 176.381 176.327 0.054 RESID 109 (S): CA 61.564 61.564 61.575 -0.012 RESID 109 (S): CB 62.831 62.831 62.753 0.078 RESID 109 (S): H 7.881 7.881 8.495 -0.614 RESID 110 (R): N 121.010 121.010 120.357 0.653 RESID 110 (R): HA 4.137 4.137 3.879 0.258 RESID 110 (R): C 178.636 178.636 178.962 -0.326 RESID 110 (R): CA 58.376 58.376 59.082 -0.706 RESID 110 (R): CB 29.850 29.850 29.724 0.126 RESID 110 (R): H 7.550 7.550 7.590 -0.040 RESID 111 (Y): N 117.243 117.243 117.609 -0.366 RESID 111 (Y): HA 4.795 4.795 4.390 0.405 RESID 111 (Y): C 176.218 176.218 176.845 -0.627 RESID 111 (Y): CA 57.574 57.574 59.858 -2.284 RESID 111 (Y): CB 37.492 37.492 37.796 -0.304 RESID 111 (Y): H 7.496 7.496 7.629 -0.133 RESID 112 (K): N 121.040 121.040 119.221 1.819 RESID 112 (K): HA 4.334 4.334 4.079 0.255 RESID 112 (K): C 177.437 177.437 178.140 -0.703 RESID 112 (K): CA 57.630 57.630 58.477 -0.848 RESID 112 (K): CB 32.590 32.590 32.188 0.402 RESID 112 (K): H 7.755 7.755 7.389 0.366 RESID 113 (D): N 120.593 120.593 119.278 1.315 RESID 113 (D): HA 4.637 4.637 4.440 0.197 RESID 113 (D): C 176.587 176.587 177.359 -0.772 RESID 113 (D): CB 41.093 41.093 40.795 0.298 RESID 113 (D): H 8.246 8.246 8.304 -0.058 RESID 114 (A): N 123.721 123.721 120.426 3.295 RESID 114 (A): HA 4.349 4.349 4.303 0.046 RESID 114 (A): C 178.004 178.004 177.539 0.465 RESID 114 (A): CA 52.886 52.886 52.319 0.567 RESID 114 (A): CB 19.265 19.265 19.636 -0.371 RESID 114 (A): H 8.038 8.038 7.602 0.436 N HA C CA CB H RESID 3 (H): ----- -0.050 0.270 0.698 2.002 ----- RESID 4 (S): 1.304 0.539 0.824 -0.999 0.250 -0.041 RESID 5 (G): -0.048 ----- -1.166 0.471 ----- -0.498 RESID 6 (A): 2.224 0.288 0.593 0.313 0.359 0.195 RESID 7 (A): -5.887 0.485 0.895 1.982 2.630 0.505 RESID 8 (I): 5.850 0.058 1.079 -1.093 -1.787 1.585 RESID 9 (F): 4.168 -0.576 -0.504 0.350 -2.584 -0.830 RESID 10 (E): 0.903 -0.276 -0.602 -0.979 -0.843 -0.105 RESID 11 (K): -4.533 -0.483 0.515 0.789 -1.512 -0.430 RESID 12 (V): 2.051 0.075 0.497 1.776 -0.071 -0.032 RESID 13 (S): -1.221 -0.115 0.883 1.124 -0.457 0.103 RESID 14 (G): 3.116 ----- 0.659 1.222 ----- -0.811 RESID 15 (I): 3.462 0.417 1.310 -0.122 1.689 0.587 RESID 16 (I): -1.035 0.653 -0.509 -0.225 2.320 0.177 RESID 17 (A): -3.323 0.132 1.683 0.981 -0.200 0.472 RESID 18 (I): -2.056 0.177 -1.460 -0.248 0.987 0.366 RESID 19 (N): 0.543 0.322 -0.483 -1.169 0.360 0.293 RESID 20 (E): -3.410 0.359 0.123 -1.488 1.188 0.632 RESID 21 (D): 3.360 -0.079 -1.233 0.383 -1.007 0.344 RESID 22 (V): -2.955 -0.011 -2.930 -0.913 1.206 -0.345 RESID 23 (S): 0.328 0.016 ----- -6.625 2.930 -0.687 RESID 24 (P): ----- -0.072 -0.631 0.030 2.958 ----- RESID 25 (A): 2.325 0.331 -0.475 -0.274 2.156 -0.049 RESID 26 (E): -6.877 -0.029 -0.471 -0.159 1.308 -0.162 RESID 27 (L): 1.343 0.108 -0.138 -0.216 0.930 -0.550 RESID 28 (T): -3.116 0.094 -1.079 -1.431 2.248 0.178 RESID 29 (W): -2.786 0.287 -0.540 -0.233 1.637 -0.059 RESID 30 (R): -3.800 0.465 -1.204 -0.492 2.744 -1.523 RESID 31 (S): -1.800 0.442 1.415 -1.005 0.657 -0.089 RESID 32 (T): 2.593 -0.338 0.307 1.418 -0.390 0.310 RESID 33 (D): -2.858 -0.006 -0.142 -0.433 ----- 0.376 RESID 34 (G): 1.372 ----- -0.913 0.374 ----- -0.207 RESID 35 (D): -1.941 -0.082 0.158 -0.382 -0.628 0.229 RESID 36 (K): 1.976 0.181 0.544 0.113 -0.316 0.059 RESID 37 (V): -0.354 0.201 0.149 0.466 0.808 -0.057 RESID 38 (H): 1.630 0.197 0.127 0.137 -0.210 0.658 RESID 39 (T): 3.908 0.019 -0.191 -0.170 0.588 0.340 RESID 40 (V): -1.831 -0.412 0.449 -0.806 -0.114 0.096 RESID 41 (V): 1.384 -0.306 2.513 1.934 -0.124 0.132 RESID 42 (L): 0.621 -0.230 -2.338 1.516 0.400 0.982 RESID 43 (S): -2.810 0.897 0.230 -1.021 -1.413 -1.452 RESID 44 (T): -2.124 0.242 -1.575 -0.576 0.183 -0.050 RESID 45 (I): -2.540 0.340 -2.479 -3.614 0.333 -0.642 RESID 46 (D): -2.688 0.200 -0.457 -0.996 2.760 0.878 RESID 47 (K): -1.977 0.231 -1.275 -0.788 1.516 -0.008 RESID 48 (L): 1.932 0.318 -1.291 -0.915 0.622 0.526 RESID 49 (Q): -0.388 0.869 0.569 -1.192 0.990 0.552 RESID 50 (A): -2.498 1.207 1.130 -0.754 2.409 1.119 RESID 51 (T): -1.969 -0.018 ----- 0.000 -0.574 0.311 RESID 52 (P): ----- 0.271 -0.196 -0.389 0.679 ----- RESID 53 (A): 3.736 0.096 -0.502 0.456 -0.363 0.481 RESID 54 (S): -3.374 -0.029 0.229 -1.313 -0.150 -0.241 RESID 55 (S): 0.281 -0.027 0.091 -0.307 -0.118 -0.252 RESID 56 (E): -1.625 0.074 1.042 -0.555 0.118 0.092 RESID 57 (K): 0.015 -0.249 0.135 1.549 1.655 0.752 RESID 58 (M): -2.937 -0.582 -1.402 -0.340 3.104 -0.228 RESID 59 (M): -1.874 0.933 0.485 -0.499 1.344 -0.975 RESID 60 (L): -4.099 0.784 0.390 -0.606 2.759 -0.192 RESID 61 (R): -0.322 0.386 -0.687 0.294 1.098 1.130 RESID 62 (L): 3.639 0.255 0.315 0.808 -2.013 1.201 RESID 63 (I): -2.558 0.359 0.653 0.205 0.079 0.274 RESID 64 (G): 0.736 ----- -0.689 1.813 ----- 1.352 RESID 65 (K): -1.184 0.082 -0.244 -1.050 1.365 0.121 RESID 66 (V): -2.945 -0.096 0.865 0.443 -0.148 0.419 RESID 67 (D): 6.963 0.153 2.488 -0.675 -1.054 0.116 RESID 68 (E): 7.054 -0.314 2.470 1.026 0.031 0.267 RESID 69 (S): 2.071 -0.244 0.983 0.903 -0.295 0.175 RESID 70 (K): 1.199 -0.068 0.980 -1.234 ----- -0.480 RESID 71 (K): 2.646 0.480 0.534 -1.055 ----- -0.365 RESID 72 (R): 4.307 -0.044 0.660 -0.071 -1.288 -0.261 RESID 73 (K): 3.321 -0.062 1.061 0.224 0.157 0.040 RESID 74 (D): 1.391 0.016 1.273 -0.968 -0.439 0.078 RESID 75 (N): 1.029 0.138 1.199 -0.166 0.778 -0.425 RESID 76 (E): 0.917 -0.127 -0.306 -0.346 ----- -0.269 RESID 77 (G): 0.918 ----- 0.241 0.435 ----- -0.048 RESID 78 (N): -0.134 0.028 0.971 -0.618 -0.404 0.167 RESID 79 (E): 2.802 -0.427 0.536 1.319 -0.796 0.220 RESID 80 (V): 5.311 -0.265 1.805 1.001 -1.441 -0.416 RESID 81 (V): 6.981 -0.019 ----- -0.095 0.465 0.255 RESID 82 (P): ----- -0.004 -0.646 -0.233 ----- ----- RESID 83 (K): -2.387 0.230 ----- -1.522 ----- 0.018 RESID 84 (P): ----- -0.091 0.676 -0.294 0.106 ----- RESID 85 (Q): -1.845 0.078 0.015 -0.905 1.409 -0.072 RESID 86 (R): -0.185 0.215 0.343 0.568 -0.703 0.307 RESID 87 (H): 2.459 0.028 0.411 -0.368 1.681 0.398 RESID 88 (M): 3.191 0.976 -0.499 -0.554 2.530 -0.044 RESID 89 (F): -3.775 -0.394 -0.959 1.666 2.992 0.410 RESID 90 (S): -1.795 0.682 -0.601 -0.660 0.137 0.242 RESID 91 (F): -2.965 0.169 -0.773 -0.198 1.951 0.788 RESID 92 (N): -1.345 0.186 1.303 -0.605 -0.152 0.022 RESID 93 (N): 1.000 0.010 -0.357 -0.154 1.124 -0.485 RESID 94 (R): 7.778 -0.406 -0.684 0.466 ----- 0.567 RESID 95 (T): 0.298 -0.192 0.248 0.157 -0.246 -0.139 RESID 96 (V): 0.036 -0.083 0.865 -0.746 0.068 -0.643 RESID 97 (M): 1.424 -1.272 -0.685 ----- ----- -0.477 RESID 98 (D): -2.319 -0.087 0.156 0.282 -0.751 0.965 RESID 99 (N): 0.869 0.006 0.757 0.049 0.059 -0.149 RESID 100 (I): 0.365 -0.035 -0.579 -1.679 -1.985 0.348 RESID 101 (K): 0.173 -0.106 -1.756 0.528 0.732 1.327 RESID 102 (M): 1.539 -0.219 0.667 -0.177 -0.626 0.263 RESID 103 (T): 0.242 0.028 -0.782 -0.320 -0.483 -0.920 RESID 104 (L): -1.946 -0.024 -0.497 -0.633 1.497 0.300 RESID 105 (Q): 1.363 0.139 0.422 -0.043 -0.301 0.734 RESID 106 (Q): 0.082 -0.001 0.431 0.395 0.401 -0.284 RESID 107 (I): 1.599 -0.263 0.299 1.809 0.656 0.065 RESID 108 (I): -3.066 0.044 0.649 0.047 0.475 0.613 RESID 109 (S): -0.824 0.115 0.054 -0.012 0.078 -0.614 RESID 110 (R): 0.653 0.258 -0.326 -0.706 0.126 -0.040 RESID 111 (Y): -0.366 0.405 -0.627 -2.284 -0.304 -0.133 RESID 112 (K): 1.819 0.255 -0.703 -0.848 0.402 0.366 RESID 113 (D): 1.315 0.197 -0.772 ----- 0.298 -0.058 RESID 114 (A): 3.295 0.046 0.465 0.567 -0.371 0.436 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 108 Average Difference: -0.167 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 118 Average Difference: -0.084 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 108 Average Difference: -0.044 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 111 Average Difference: 0.174 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 100 Average Difference: -0.443 +/- 1.236 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 108 Average Difference: -0.092 +/- 0.543 ppm