For BMRB entry 19703: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.138 4.138 4.478 -0.340 RESID 2 (P): C 174.711 174.711 175.272 -0.561 RESID 2 (P): CA 61.918 61.918 62.791 -0.873 RESID 2 (P): CB 31.604 31.604 33.102 -1.498 RESID 3 (L): N 122.430 122.430 119.771 2.659 RESID 3 (L): HA 4.840 4.840 4.513 0.327 RESID 3 (L): C 176.954 176.954 175.038 1.916 RESID 3 (L): CA 53.697 53.697 53.897 -0.200 RESID 3 (L): CB 42.404 42.404 44.830 -2.426 RESID 3 (L): H 8.745 8.745 8.092 0.653 RESID 4 (I): N 125.237 125.237 123.207 2.030 RESID 4 (I): HA 4.465 4.465 4.418 0.047 RESID 4 (I): C 174.949 174.949 175.011 -0.062 RESID 4 (I): CA 57.967 57.967 58.315 -0.348 RESID 4 (I): CB 38.795 38.795 39.710 -0.915 RESID 4 (I): H 8.824 8.824 7.829 0.995 RESID 5 (T): N 124.237 124.237 123.217 1.020 RESID 5 (T): HA 5.133 5.133 4.492 0.641 RESID 5 (T): C 172.705 172.705 173.673 -0.968 RESID 5 (T): CA 61.945 61.945 62.572 -0.626 RESID 5 (T): CB 70.736 70.736 69.266 1.470 RESID 5 (T): H 8.802 8.802 7.999 0.803 RESID 6 (F): N 124.358 124.358 127.879 -3.521 RESID 6 (F): HA 5.244 5.244 5.431 -0.187 RESID 6 (F): C 176.172 176.172 175.654 0.518 RESID 6 (F): CA 56.309 56.309 54.996 1.313 RESID 6 (F): CB 42.111 42.111 39.394 2.717 RESID 6 (F): H 9.239 9.239 8.194 1.045 RESID 7 (I): N 126.251 126.251 124.557 1.694 RESID 7 (I): HA 4.847 4.847 4.476 0.371 RESID 7 (I): C 176.608 176.608 176.001 0.607 RESID 7 (I): CA 60.317 60.317 61.097 -0.780 RESID 7 (I): CB 38.252 38.252 38.600 -0.348 RESID 7 (I): H 9.509 9.509 8.002 1.507 RESID 8 (S): N 124.211 124.211 120.219 3.992 RESID 8 (S): C 174.143 174.143 174.649 -0.506 RESID 8 (S): CA 59.506 59.506 55.550 3.956 RESID 8 (S): CB 62.938 62.938 64.160 -1.222 RESID 8 (S): H 8.880 8.880 7.901 0.979 RESID 9 (P): HA 4.326 4.326 4.492 -0.166 RESID 9 (P): C 176.530 176.530 176.224 0.306 RESID 9 (P): CA 65.685 65.685 64.882 0.803 RESID 9 (P): CB 31.920 31.920 31.856 0.064 RESID 10 (D): N 113.865 113.865 116.505 -2.640 RESID 10 (D): HA 4.413 4.413 4.606 -0.193 RESID 10 (D): C 177.083 177.083 176.955 0.128 RESID 10 (D): CA 53.302 53.302 54.351 -1.049 RESID 10 (D): CB 39.571 39.571 40.750 -1.179 RESID 10 (D): H 7.667 7.667 8.409 -0.742 RESID 11 (G): N 109.808 109.808 107.294 2.514 RESID 11 (G): C 174.638 174.638 174.580 0.058 RESID 11 (G): CA 44.844 44.844 44.925 -0.081 RESID 11 (G): H 8.538 8.538 7.630 0.908 RESID 12 (S): N 118.381 118.381 116.066 2.315 RESID 12 (S): HA 4.224 4.224 4.567 -0.343 RESID 12 (S): C 172.370 172.370 173.975 -1.605 RESID 12 (S): CA 59.344 59.344 58.808 0.536 RESID 12 (S): CB 63.909 63.909 63.836 0.073 RESID 12 (S): H 8.233 8.233 7.919 0.314 RESID 13 (R): N 119.429 119.429 117.190 2.239 RESID 13 (R): HA 5.322 5.322 5.083 0.239 RESID 13 (R): C 175.622 175.622 174.607 1.015 RESID 13 (R): CA 54.652 54.652 55.490 -0.838 RESID 13 (R): CB 33.616 33.616 33.140 0.476 RESID 13 (R): H 8.386 8.386 8.423 -0.037 RESID 14 (K): N 122.872 122.872 123.783 -0.911 RESID 14 (K): HA 4.409 4.409 4.802 -0.393 RESID 14 (K): C 173.900 173.900 175.249 -1.349 RESID 14 (K): CA 55.236 55.236 54.411 0.825 RESID 14 (K): CB 37.200 37.200 35.632 1.568 RESID 14 (K): H 8.313 8.313 8.985 -0.672 RESID 15 (T): N 119.577 119.577 116.388 3.189 RESID 15 (T): HA 5.021 5.021 4.656 0.365 RESID 15 (T): C 173.125 173.125 173.498 -0.373 RESID 15 (T): CA 61.744 61.744 61.976 -0.232 RESID 15 (T): CB 70.674 70.674 69.959 0.715 RESID 15 (T): H 8.058 8.058 8.486 -0.428 RESID 16 (Y): N 124.739 124.739 125.413 -0.674 RESID 16 (Y): HA 4.793 4.793 4.714 0.079 RESID 16 (Y): C 174.110 174.110 174.717 -0.607 RESID 16 (Y): CA 56.177 56.177 57.541 -1.364 RESID 16 (Y): CB 43.856 43.856 43.050 0.806 RESID 16 (Y): H 9.192 9.192 7.991 1.201 RESID 17 (E): N 120.492 120.492 125.396 -4.904 RESID 17 (E): HA 4.402 4.402 4.307 0.095 RESID 17 (E): C 175.431 175.431 175.418 0.013 RESID 17 (E): CA 55.885 55.885 57.583 -1.698 RESID 17 (E): CB 30.772 30.772 29.752 1.020 RESID 17 (E): H 8.485 8.485 8.782 -0.297 RESID 18 (A): N 127.314 127.314 127.385 -0.071 RESID 18 (A): HA 4.289 4.289 4.677 -0.388 RESID 18 (A): C 176.561 176.561 175.538 1.023 RESID 18 (A): CA 50.368 50.368 51.210 -0.842 RESID 18 (A): CB 22.174 22.174 21.778 0.396 RESID 18 (A): H 8.394 8.394 7.888 0.506 RESID 19 (Y): N 118.845 118.845 117.469 1.376 RESID 19 (Y): HA 4.698 4.698 4.667 0.031 RESID 19 (Y): C 175.697 175.697 174.450 1.247 RESID 19 (Y): CA 55.217 55.217 57.167 -1.950 RESID 19 (Y): CB 38.407 38.407 41.575 -3.168 RESID 19 (Y): H 8.588 8.588 8.646 -0.058 RESID 20 (D): N 121.106 121.106 121.014 0.092 RESID 20 (D): HA 4.176 4.176 4.575 -0.399 RESID 20 (D): C 176.460 176.460 176.440 0.020 RESID 20 (D): CA 55.993 55.993 55.613 0.380 RESID 20 (D): CB 41.290 41.290 41.201 0.089 RESID 20 (D): H 8.280 8.280 8.809 -0.529 RESID 21 (G): N 115.001 115.001 114.182 0.819 RESID 21 (G): C 173.948 173.948 173.665 0.283 RESID 21 (G): CA 45.288 45.288 45.824 -0.536 RESID 21 (G): H 9.011 9.011 8.287 0.724 RESID 22 (E): N 121.980 121.980 120.807 1.173 RESID 22 (E): HA 4.517 4.517 4.483 0.034 RESID 22 (E): C 175.114 175.114 176.447 -1.333 RESID 22 (E): CA 55.077 55.077 55.392 -0.315 RESID 22 (E): CB 30.747 30.747 30.979 -0.232 RESID 22 (E): H 7.856 7.856 7.593 0.263 RESID 23 (T): N 110.390 110.390 116.926 -6.536 RESID 23 (T): HA 5.382 5.382 4.361 1.021 RESID 23 (T): C 176.857 176.857 175.881 0.976 RESID 23 (T): CA 60.549 60.549 60.788 -0.238 RESID 23 (T): CB 72.554 72.554 69.485 3.069 RESID 23 (T): H 8.234 8.234 8.403 -0.169 RESID 24 (L): N 120.243 120.243 122.298 -2.055 RESID 24 (L): HA 4.022 4.022 4.104 -0.082 RESID 24 (L): C 178.102 178.102 178.468 -0.366 RESID 24 (L): CA 58.076 58.076 57.228 0.848 RESID 24 (L): CB 41.982 41.982 41.564 0.418 RESID 24 (L): H 8.410 8.410 8.888 -0.478 RESID 25 (L): N 116.005 116.005 119.284 -3.279 RESID 25 (L): HA 3.772 3.772 3.848 -0.076 RESID 25 (L): C 176.517 176.517 178.731 -2.214 RESID 25 (L): CA 57.593 57.593 58.871 -1.278 RESID 25 (L): CB 42.559 42.559 41.391 1.168 RESID 25 (L): H 6.645 6.645 7.781 -1.136 RESID 26 (S): N 115.141 115.141 113.341 1.800 RESID 26 (S): HA 4.061 4.061 4.103 -0.042 RESID 26 (S): C 177.287 177.287 176.525 0.762 RESID 26 (S): CA 61.413 61.413 61.186 0.227 RESID 26 (S): CB 62.377 62.377 62.892 -0.515 RESID 26 (S): H 7.847 7.847 7.764 0.083 RESID 27 (L): N 122.244 122.244 122.511 -0.267 RESID 27 (L): HA 3.837 3.837 4.297 -0.460 RESID 27 (L): C 179.116 179.116 178.196 0.920 RESID 27 (L): CA 58.435 58.435 57.137 1.298 RESID 27 (L): CB 41.586 41.586 41.633 -0.047 RESID 27 (L): H 7.869 7.869 7.800 0.069 RESID 28 (A): N 120.875 120.875 121.996 -1.121 RESID 28 (A): HA 3.278 3.278 3.854 -0.576 RESID 28 (A): C 179.545 179.545 179.773 -0.228 RESID 28 (A): CA 54.696 54.696 55.238 -0.542 RESID 28 (A): CB 18.423 18.423 18.099 0.324 RESID 28 (A): H 8.002 8.002 8.280 -0.278 RESID 29 (H): N 117.818 117.818 117.073 0.745 RESID 29 (H): HA 4.538 4.538 4.409 0.129 RESID 29 (H): C 178.985 178.985 178.661 0.324 RESID 29 (H): CA 57.620 57.620 60.261 -2.641 RESID 29 (H): CB 28.961 28.961 29.857 -0.896 RESID 29 (H): H 8.587 8.587 8.032 0.555 RESID 30 (R): N 118.408 118.408 118.867 -0.459 RESID 30 (R): HA 4.111 4.111 4.137 -0.026 RESID 30 (R): C 176.361 176.361 177.219 -0.858 RESID 30 (R): CA 58.818 58.818 58.718 0.101 RESID 30 (R): CB 30.001 30.001 30.164 -0.163 RESID 30 (R): H 8.264 8.264 7.746 0.518 RESID 31 (N): N 114.401 114.401 115.614 -1.213 RESID 31 (N): HA 4.578 4.578 4.824 -0.246 RESID 31 (N): C 172.703 172.703 174.324 -1.621 RESID 31 (N): CA 53.405 53.405 52.665 0.740 RESID 31 (N): CB 40.339 40.339 37.950 2.389 RESID 31 (N): H 6.906 6.906 8.466 -1.560 RESID 32 (N): N 114.697 114.697 114.121 0.576 RESID 32 (N): HA 4.232 4.232 4.195 0.037 RESID 32 (N): C 174.118 174.118 174.455 -0.337 RESID 32 (N): CA 54.845 54.845 53.987 0.858 RESID 32 (N): CB 36.966 36.966 36.436 0.530 RESID 32 (N): H 7.637 7.637 7.778 -0.141 RESID 33 (V): N 119.649 119.649 118.437 1.212 RESID 33 (V): HA 3.508 3.508 4.165 -0.657 RESID 33 (V): C 176.639 176.639 175.307 1.332 RESID 33 (V): CA 62.163 62.163 61.023 1.140 RESID 33 (V): CB 31.566 31.566 34.061 -2.495 RESID 33 (V): H 8.003 8.003 7.724 0.279 RESID 34 (D): N 128.347 128.347 126.013 2.334 RESID 34 (D): HA 4.381 4.381 4.448 -0.067 RESID 34 (D): C 172.933 172.933 175.663 -2.730 RESID 34 (D): CA 54.311 54.311 54.603 -0.292 RESID 34 (D): CB 39.063 39.063 40.590 -1.526 RESID 34 (D): H 8.469 8.469 8.401 0.068 RESID 35 (L): N 127.456 127.456 124.714 2.742 RESID 35 (L): HA 4.391 4.391 4.783 -0.392 RESID 35 (L): C 174.747 174.747 175.897 -1.150 RESID 35 (L): CA 54.105 54.105 53.610 0.495 RESID 35 (L): H 7.864 7.864 7.715 0.149 RESID 49 (H): HA 4.857 4.857 4.405 0.452 RESID 49 (H): C 173.176 173.176 174.559 -1.383 RESID 49 (H): CA 55.342 55.342 55.994 -0.652 RESID 49 (H): CB 29.958 29.958 30.140 -0.182 RESID 50 (V): N 119.554 119.554 113.476 6.078 RESID 50 (V): HA 4.327 4.327 4.451 -0.124 RESID 50 (V): C 172.122 172.122 174.349 -2.227 RESID 50 (V): CA 59.245 59.245 60.691 -1.446 RESID 50 (V): CB 35.976 35.976 34.895 1.081 RESID 50 (V): H 9.210 9.210 8.037 1.173 RESID 51 (I): N 121.739 121.739 123.880 -2.141 RESID 51 (I): HA 4.021 4.021 4.594 -0.573 RESID 51 (I): C 175.868 175.868 174.098 1.770 RESID 51 (I): CA 61.108 61.108 60.343 0.765 RESID 51 (I): CB 39.340 39.340 39.346 -0.007 RESID 51 (I): H 8.279 8.279 8.273 0.006 RESID 52 (I): N 126.048 126.048 123.668 2.380 RESID 52 (I): HA 4.027 4.027 4.550 -0.523 RESID 52 (I): C 176.343 176.343 174.684 1.659 RESID 52 (I): CA 58.856 58.856 58.181 0.675 RESID 52 (I): CB 35.576 35.576 40.824 -5.248 RESID 52 (I): H 8.454 8.454 7.988 0.466 RESID 53 (D): N 127.679 127.679 118.055 9.624 RESID 53 (D): C 176.811 176.811 176.766 0.045 RESID 53 (D): CA 54.125 54.125 52.873 1.252 RESID 53 (D): CB 44.609 44.609 40.191 4.418 RESID 53 (D): H 7.698 7.698 8.374 -0.676 RESID 54 (P): HA 4.188 4.188 4.379 -0.191 RESID 54 (P): C 178.175 178.175 178.339 -0.164 RESID 54 (P): CA 66.346 66.346 65.039 1.307 RESID 54 (P): CB 32.210 32.210 32.007 0.203 RESID 55 (S): N 113.470 113.470 114.715 -1.245 RESID 55 (S): HA 4.282 4.282 4.498 -0.216 RESID 55 (S): C 174.884 174.884 175.572 -0.688 RESID 55 (S): CA 61.090 61.090 61.008 0.082 RESID 55 (S): CB 62.971 62.971 63.026 -0.055 RESID 55 (S): H 8.853 8.853 8.485 0.368 RESID 56 (W): N 120.568 120.568 120.241 0.327 RESID 56 (W): HA 4.467 4.467 4.794 -0.327 RESID 56 (W): C 176.386 176.386 177.183 -0.797 RESID 56 (W): CA 58.465 58.465 57.733 0.732 RESID 56 (W): CB 33.371 33.371 29.689 3.682 RESID 56 (W): H 8.656 8.656 7.799 0.857 RESID 57 (Y): N 121.686 121.686 122.162 -0.476 RESID 57 (Y): HA 3.716 3.716 4.025 -0.309 RESID 57 (Y): C 176.621 176.621 177.226 -0.605 RESID 57 (Y): CA 64.137 64.137 62.344 1.793 RESID 57 (Y): CB 38.967 38.967 38.419 0.548 RESID 57 (Y): H 7.329 7.329 8.141 -0.812 RESID 58 (D): N 119.983 119.983 118.503 1.480 RESID 58 (D): HA 4.390 4.390 4.316 0.074 RESID 58 (D): C 178.509 178.509 178.210 0.299 RESID 58 (D): CA 57.914 57.914 56.715 1.199 RESID 58 (D): CB 39.741 39.741 40.728 -0.987 RESID 58 (D): H 9.033 9.033 8.302 0.731 RESID 59 (I): N 122.534 122.534 120.098 2.436 RESID 59 (I): HA 3.809 3.809 3.808 0.001 RESID 59 (I): C 178.418 178.418 178.076 0.342 RESID 59 (I): CA 64.650 64.650 64.527 0.123 RESID 59 (I): CB 38.514 38.514 38.342 0.172 RESID 59 (I): H 7.894 7.894 7.606 0.288 RESID 60 (V): N 118.811 118.811 117.388 1.423 RESID 60 (V): HA 3.459 3.459 3.803 -0.344 RESID 60 (V): C 178.294 178.294 177.791 0.503 RESID 60 (V): CA 67.819 67.819 65.111 2.708 RESID 60 (V): CB 31.268 31.268 30.518 0.750 RESID 60 (V): H 8.265 8.265 8.409 -0.144 RESID 61 (E): N 121.332 121.332 118.979 2.353 RESID 61 (E): HA 3.625 3.625 3.871 -0.246 RESID 61 (E): C 177.407 177.407 177.404 0.003 RESID 61 (E): CA 59.055 59.055 58.961 0.094 RESID 61 (E): CB 28.425 28.425 29.508 -1.083 RESID 61 (E): H 8.036 8.036 7.925 0.111 RESID 62 (Q): N 117.653 117.653 115.567 2.086 RESID 62 (Q): HA 3.734 3.734 4.169 -0.435 RESID 62 (Q): C 177.586 177.586 177.470 0.116 RESID 62 (Q): CA 58.476 58.476 57.788 0.688 RESID 62 (Q): CB 28.100 28.100 28.683 -0.583 RESID 62 (Q): H 7.912 7.912 7.260 0.652 RESID 63 (H): N 113.347 113.347 120.253 -6.906 RESID 63 (H): HA 4.438 4.438 4.489 -0.051 RESID 63 (H): C 177.626 177.626 174.679 2.947 RESID 63 (H): CA 56.824 56.824 57.482 -0.658 RESID 63 (H): CB 31.805 31.805 30.454 1.351 RESID 63 (H): H 6.929 6.929 8.337 -1.408 RESID 64 (N): N 121.506 121.506 117.465 4.041 RESID 64 (N): HA 5.081 5.081 4.748 0.333 RESID 64 (N): C 172.577 172.577 173.509 -0.932 RESID 64 (N): CA 52.317 52.317 52.389 -0.071 RESID 64 (N): CB 40.113 40.113 40.704 -0.591 RESID 64 (N): H 7.875 7.875 7.654 0.221 RESID 65 (E): N 126.101 126.101 123.013 3.088 RESID 65 (E): HA 4.132 4.132 4.361 -0.229 RESID 65 (E): C 176.297 176.297 175.757 0.540 RESID 65 (E): CA 57.575 57.575 55.835 1.740 RESID 65 (E): CB 30.195 30.195 30.877 -0.682 RESID 65 (E): H 8.791 8.791 8.487 0.304 RESID 66 (I): N 125.274 125.274 117.412 7.862 RESID 66 (I): HA 3.995 3.995 4.651 -0.656 RESID 66 (I): C 176.257 176.257 175.574 0.683 RESID 66 (I): CA 62.046 62.046 59.879 2.167 RESID 66 (I): CB 37.899 37.899 39.746 -1.847 RESID 66 (I): H 8.973 8.973 8.083 0.890 RESID 67 (S): N 125.487 125.487 120.573 4.914 RESID 67 (S): HA 4.439 4.439 4.628 -0.189 RESID 67 (S): C 174.736 174.736 174.891 -0.155 RESID 67 (S): CA 58.127 58.127 57.482 0.645 RESID 67 (S): CB 66.057 66.057 64.808 1.249 RESID 67 (S): H 8.585 8.585 8.339 0.246 RESID 68 (D): N 122.043 122.043 120.793 1.250 RESID 68 (D): HA 4.309 4.309 4.348 -0.039 RESID 68 (D): C 178.298 178.298 177.757 0.541 RESID 68 (D): CA 57.596 57.596 57.390 0.206 RESID 68 (D): CB 40.548 40.548 40.787 -0.239 RESID 68 (D): H 8.929 8.929 8.780 0.149 RESID 69 (E): N 118.225 118.225 118.110 0.115 RESID 69 (E): HA 3.960 3.960 4.148 -0.188 RESID 69 (E): C 178.938 178.938 178.534 0.404 RESID 69 (E): CA 60.728 60.728 58.298 2.430 RESID 69 (E): CB 29.492 29.492 29.050 0.442 RESID 69 (E): H 8.852 8.852 8.525 0.327 RESID 70 (E): N 121.051 121.051 120.751 0.300 RESID 70 (E): HA 3.820 3.820 4.063 -0.243 RESID 70 (E): C 177.857 177.857 179.155 -1.298 RESID 70 (E): CA 59.443 59.443 59.184 0.259 RESID 70 (E): CB 28.344 28.344 29.360 -1.016 RESID 70 (E): H 7.923 7.923 8.246 -0.323 RESID 71 (N): N 118.461 118.461 117.436 1.025 RESID 71 (N): HA 4.360 4.360 4.403 -0.043 RESID 71 (N): C 177.621 177.621 177.230 0.391 RESID 71 (N): CA 56.919 56.919 55.831 1.088 RESID 71 (N): CB 38.688 38.688 38.578 0.110 RESID 71 (N): H 7.988 7.988 8.351 -0.363 RESID 72 (D): N 118.807 118.807 119.419 -0.612 RESID 72 (D): HA 4.249 4.249 4.429 -0.180 RESID 72 (D): C 178.772 178.772 178.076 0.696 RESID 72 (D): CA 57.507 57.507 56.309 1.198 RESID 72 (D): CB 40.932 40.932 40.792 0.140 RESID 72 (D): H 8.129 8.129 7.581 0.548 RESID 73 (M): N 117.610 117.610 117.949 -0.339 RESID 73 (M): HA 4.415 4.415 4.092 0.323 RESID 73 (M): C 180.694 180.694 178.202 2.492 RESID 73 (M): CA 56.144 56.144 58.747 -2.603 RESID 73 (M): CB 34.126 34.126 32.494 1.632 RESID 73 (M): H 7.523 7.523 7.937 -0.414 RESID 74 (L): N 123.258 123.258 119.135 4.123 RESID 74 (L): HA 3.768 3.768 3.981 -0.213 RESID 74 (L): C 178.471 178.471 176.862 1.609 RESID 74 (L): CA 57.865 57.865 57.499 0.366 RESID 74 (L): CB 41.013 41.013 41.694 -0.681 RESID 74 (L): H 8.850 8.850 7.460 1.390 RESID 75 (D): N 115.491 115.491 117.661 -2.170 RESID 75 (D): HA 4.320 4.320 4.324 -0.004 RESID 75 (D): C 177.521 177.521 177.256 0.265 RESID 75 (D): CA 57.000 57.000 56.300 0.701 RESID 75 (D): CB 41.163 41.163 41.143 0.020 RESID 75 (D): H 7.439 7.439 7.676 -0.237 RESID 76 (L): N 116.660 116.660 119.310 -2.650 RESID 76 (L): HA 4.280 4.280 4.335 -0.055 RESID 76 (L): C 177.224 177.224 176.570 0.654 RESID 76 (L): CA 54.067 54.067 54.956 -0.889 RESID 76 (L): CB 42.211 42.211 42.818 -0.607 RESID 76 (L): H 7.039 7.039 7.123 -0.084 RESID 77 (A): N 123.914 123.914 122.207 1.707 RESID 77 (A): HA 4.074 4.074 4.093 -0.019 RESID 77 (A): C 177.216 177.216 176.355 0.861 RESID 77 (A): CA 52.304 52.304 52.781 -0.477 RESID 77 (A): CB 18.204 18.204 18.762 -0.558 RESID 77 (A): H 7.736 7.736 7.127 0.609 RESID 78 (F): N 122.688 122.688 123.180 -0.492 RESID 78 (F): HA 4.415 4.415 4.548 -0.133 RESID 78 (F): C 176.460 176.460 176.666 -0.206 RESID 78 (F): CA 57.752 57.752 57.927 -0.175 RESID 78 (F): CB 39.221 39.221 40.977 -1.756 RESID 78 (F): H 8.310 8.310 8.220 0.090 RESID 79 (G): N 112.822 112.822 112.794 0.028 RESID 79 (G): C 174.510 174.510 173.735 0.775 RESID 79 (G): CA 46.279 46.279 45.215 1.064 RESID 79 (G): H 8.383 8.383 8.821 -0.438 RESID 80 (L): N 118.988 118.988 121.713 -2.725 RESID 80 (L): HA 3.754 3.754 4.375 -0.621 RESID 80 (L): C 176.528 176.528 177.018 -0.490 RESID 80 (L): CA 56.497 56.497 54.509 1.988 RESID 80 (L): CB 42.808 42.808 43.008 -0.200 RESID 80 (L): H 6.978 6.978 7.671 -0.693 RESID 81 (T): N 118.057 118.057 112.643 5.414 RESID 81 (T): HA 4.857 4.857 4.428 0.429 RESID 81 (T): C 175.739 175.739 174.583 1.156 RESID 81 (T): CA 60.194 60.194 60.987 -0.793 RESID 81 (T): CB 73.868 73.868 69.790 4.078 RESID 81 (T): H 9.176 9.176 7.956 1.220 RESID 82 (D): N 118.080 118.080 118.417 -0.337 RESID 82 (D): HA 4.379 4.379 4.336 0.043 RESID 82 (D): C 176.700 176.700 176.467 0.233 RESID 82 (D): CA 55.835 55.835 55.550 0.285 RESID 82 (D): CB 40.675 40.675 40.429 0.246 RESID 82 (D): H 8.679 8.679 8.619 0.060 RESID 83 (T): N 107.059 107.059 108.381 -1.322 RESID 83 (T): HA 4.253 4.253 4.195 0.058 RESID 83 (T): C 174.494 174.494 174.190 0.304 RESID 83 (T): CA 59.749 59.749 63.423 -3.674 RESID 83 (T): CB 66.801 66.801 69.413 -2.612 RESID 83 (T): H 7.893 7.893 7.522 0.371 RESID 84 (S): N 121.526 121.526 117.730 3.796 RESID 84 (S): HA 5.080 5.080 4.632 0.448 RESID 84 (S): C 173.561 173.561 174.791 -1.230 RESID 84 (S): CA 61.844 61.844 57.805 4.039 RESID 84 (S): CB 64.933 64.933 63.645 1.288 RESID 84 (S): H 6.993 6.993 7.436 -0.443 RESID 85 (R): N 118.632 118.632 128.349 -9.717 RESID 85 (R): HA 4.809 4.809 4.792 0.017 RESID 85 (R): C 175.213 175.213 176.003 -0.790 RESID 85 (R): CA 52.209 52.209 54.042 -1.833 RESID 85 (R): CB 35.685 35.685 32.393 3.292 RESID 85 (R): H 9.358 9.358 8.235 1.123 RESID 86 (L): N 120.203 120.203 118.849 1.354 RESID 86 (L): H 9.122 9.122 8.907 0.215 RESID 89 (Q): HA 4.188 4.188 4.460 -0.272 RESID 89 (Q): C 173.992 173.992 174.717 -0.725 RESID 89 (Q): CA 53.850 53.850 54.440 -0.590 RESID 89 (Q): CB 29.721 29.721 30.033 -0.312 RESID 90 (I): N 117.060 117.060 117.400 -0.340 RESID 90 (I): HA 3.787 3.787 3.838 -0.051 RESID 90 (I): C 173.762 173.762 174.959 -1.197 RESID 90 (I): CA 58.765 58.765 62.050 -3.285 RESID 90 (I): CB 37.268 37.268 35.487 1.781 RESID 90 (I): H 6.736 6.736 8.128 -1.392 RESID 91 (I): N 128.173 128.173 119.534 8.639 RESID 91 (I): HA 3.895 3.895 4.633 -0.738 RESID 91 (I): C 175.955 175.955 175.777 0.178 RESID 91 (I): CA 60.160 60.160 58.890 1.270 RESID 91 (I): CB 37.104 37.104 39.400 -2.296 RESID 91 (I): H 8.157 8.157 7.819 0.338 RESID 92 (L): N 127.403 127.403 127.500 -0.097 RESID 92 (L): HA 4.105 4.105 4.274 -0.169 RESID 92 (L): C 174.391 174.391 176.646 -2.255 RESID 92 (L): CA 54.805 54.805 55.852 -1.047 RESID 92 (L): CB 40.594 40.594 42.466 -1.872 RESID 92 (L): H 8.979 8.979 8.779 0.200 RESID 93 (T): N 110.385 110.385 109.065 1.320 RESID 93 (T): HA 4.760 4.760 4.783 -0.023 RESID 93 (T): C 176.119 176.119 174.944 1.175 RESID 93 (T): CA 59.059 59.059 59.625 -0.566 RESID 93 (T): CB 72.517 72.517 70.564 1.953 RESID 93 (T): H 6.270 6.270 8.053 -1.783 RESID 94 (K): N 120.484 120.484 124.343 -3.859 RESID 94 (K): HA 3.684 3.684 3.990 -0.306 RESID 94 (K): C 177.634 177.634 178.106 -0.472 RESID 94 (K): CA 59.586 59.586 59.078 0.508 RESID 94 (K): CB 31.690 31.690 32.238 -0.548 RESID 94 (K): H 9.071 9.071 9.077 -0.006 RESID 95 (E): N 118.365 118.365 119.402 -1.037 RESID 95 (E): HA 3.960 3.960 4.091 -0.131 RESID 95 (E): C 176.639 176.639 177.929 -1.290 RESID 95 (E): CA 59.480 59.480 58.904 0.577 RESID 95 (E): CB 28.224 28.224 29.312 -1.088 RESID 95 (E): H 8.422 8.422 7.836 0.586 RESID 96 (L): N 116.407 116.407 119.821 -3.414 RESID 96 (L): HA 4.453 4.453 4.361 0.092 RESID 96 (L): C 174.106 174.106 176.003 -1.897 RESID 96 (L): CA 53.499 53.499 54.180 -0.681 RESID 96 (L): CB 40.899 40.899 41.362 -0.463 RESID 96 (L): H 7.727 7.727 7.542 0.185 RESID 97 (D): N 116.722 116.722 120.183 -3.461 RESID 97 (D): HA 4.012 4.012 4.338 -0.326 RESID 97 (D): C 175.803 175.803 177.749 -1.946 RESID 97 (D): CA 56.511 56.511 54.722 1.789 RESID 97 (D): CB 41.691 41.691 40.352 1.339 RESID 97 (D): H 7.046 7.046 7.992 -0.946 RESID 98 (G): N 117.545 117.545 112.847 4.698 RESID 98 (G): C 173.481 173.481 173.487 -0.006 RESID 98 (G): CA 44.602 44.602 45.305 -0.703 RESID 98 (G): H 8.957 8.957 8.441 0.516 RESID 99 (L): N 122.555 122.555 120.846 1.709 RESID 99 (L): C 173.036 173.036 176.029 -2.993 RESID 99 (L): CA 55.737 55.737 53.282 2.455 RESID 99 (L): CB 42.087 42.087 44.113 -2.026 RESID 99 (L): H 7.239 7.239 7.641 -0.402 RESID 100 (C): N 121.421 121.421 120.338 1.083 RESID 100 (C): HA 5.219 5.219 4.920 0.299 RESID 100 (C): C 172.184 172.184 174.302 -2.118 RESID 100 (C): CA 54.042 54.042 57.002 -2.959 RESID 100 (C): CB 45.330 45.330 27.308 18.022 RESID 100 (C): H 5.355 5.355 8.404 -3.049 RESID 101 (V): N 121.510 121.510 117.600 3.910 RESID 101 (V): HA 4.435 4.435 4.749 -0.314 RESID 101 (V): C 172.314 172.314 174.274 -1.960 RESID 101 (V): CA 59.936 59.936 59.431 0.505 RESID 101 (V): CB 34.396 34.396 34.987 -0.591 RESID 101 (V): H 8.691 8.691 8.565 0.126 RESID 102 (I): N 126.427 126.427 120.583 5.844 RESID 102 (I): HA 4.505 4.505 4.266 0.239 RESID 102 (I): C 175.584 175.584 176.732 -1.148 RESID 102 (I): CA 60.603 60.603 59.637 0.966 RESID 102 (I): CB 40.383 40.383 37.549 2.834 RESID 102 (I): H 9.582 9.582 8.167 1.415 RESID 103 (L): N 127.589 127.589 125.136 2.453 RESID 103 (L): HA 4.665 4.665 4.160 0.505 RESID 103 (L): C 174.725 174.725 175.788 -1.063 RESID 103 (L): CA 52.048 52.048 53.733 -1.685 RESID 103 (L): CB 40.970 40.970 40.991 -0.021 RESID 103 (L): H 8.321 8.321 8.506 -0.185 RESID 104 (P): HA 4.306 4.306 4.372 -0.066 RESID 104 (P): C 176.389 176.389 176.929 -0.540 RESID 104 (P): CA 62.963 62.963 63.997 -1.034 RESID 104 (P): CB 32.265 32.265 31.831 0.434 RESID 105 (T): N 113.257 113.257 110.312 2.945 RESID 105 (T): HA 4.139 4.139 4.270 -0.131 RESID 105 (T): C 174.080 174.080 174.119 -0.039 RESID 105 (T): CA 62.593 62.593 61.596 0.997 RESID 105 (T): CB 69.871 69.871 70.766 -0.895 RESID 105 (T): H 8.108 8.108 7.720 0.388 RESID 106 (E): N 122.035 122.035 119.886 2.149 RESID 106 (E): HA 4.352 4.352 4.634 -0.282 RESID 106 (E): C 176.012 176.012 175.828 0.184 RESID 106 (E): CA 56.393 56.393 55.354 1.039 RESID 106 (E): CB 31.113 31.113 29.311 1.802 RESID 106 (E): H 8.291 8.291 8.492 -0.201 RESID 107 (T): N 115.185 115.185 117.347 -2.162 RESID 107 (T): HA 4.240 4.240 4.540 -0.300 RESID 107 (T): C 174.345 174.345 173.478 0.867 RESID 107 (T): CA 61.839 61.839 62.528 -0.689 RESID 107 (T): CB 70.027 70.027 69.717 0.310 RESID 107 (T): H 8.308 8.308 7.448 0.860 RESID 108 (R): N 122.789 122.789 117.952 4.837 RESID 108 (R): HA 4.133 4.133 4.705 -0.572 RESID 108 (R): C 175.543 175.543 174.326 1.217 RESID 108 (R): CA 56.088 56.088 55.384 0.704 RESID 108 (R): CB 30.906 30.906 32.524 -1.618 RESID 108 (R): H 8.289 8.289 8.255 0.034 RESID 109 (N): N 120.177 120.177 119.841 0.336 RESID 109 (N): HA 4.579 4.579 4.853 -0.274 RESID 109 (N): C 175.106 175.106 173.509 1.597 RESID 109 (N): CA 53.134 53.134 53.395 -0.261 RESID 109 (N): CB 38.735 38.735 40.416 -1.681 RESID 109 (N): H 8.365 8.365 8.897 -0.532 RESID 110 (I): N 120.936 120.936 121.087 -0.151 RESID 110 (I): HA 4.070 4.070 4.331 -0.261 RESID 110 (I): C 175.914 175.914 176.261 -0.347 RESID 110 (I): CA 61.340 61.340 61.128 0.212 RESID 110 (I): CB 38.861 38.861 39.700 -0.839 RESID 110 (I): H 7.983 7.983 8.440 -0.457 RESID 111 (S): N 118.751 118.751 117.883 0.868 RESID 111 (S): HA 4.340 4.340 4.336 0.004 RESID 111 (S): C 173.977 173.977 174.212 -0.235 RESID 111 (S): CA 58.315 58.315 58.659 -0.344 RESID 111 (S): CB 63.845 63.845 63.691 0.154 RESID 111 (S): H 8.176 8.176 7.839 0.337 RESID 112 (F): N 122.536 122.536 126.241 -3.705 RESID 112 (F): HA 4.555 4.555 4.729 -0.174 RESID 112 (F): C 175.282 175.282 174.649 0.633 RESID 112 (F): CA 57.743 57.743 57.833 -0.090 RESID 112 (F): CB 39.708 39.708 39.556 0.152 RESID 112 (F): H 8.118 8.118 8.093 0.025 RESID 113 (V): N 122.561 122.561 121.644 0.917 RESID 113 (V): HA 3.922 3.922 4.273 -0.351 RESID 113 (V): C 175.447 175.447 175.432 0.015 RESID 113 (V): CA 62.237 62.237 61.148 1.089 RESID 113 (V): CB 32.899 32.899 35.760 -2.861 RESID 113 (V): H 7.907 7.907 8.176 -0.269 RESID 114 (K): N 125.629 125.629 125.121 0.508 RESID 114 (K): HA 4.208 4.208 4.558 -0.350 RESID 114 (K): C 176.039 176.039 175.825 0.214 RESID 114 (K): CA 56.316 56.316 55.438 0.878 RESID 114 (K): CB 33.152 33.152 30.479 2.673 RESID 114 (K): H 8.283 8.283 8.523 -0.240 RESID 115 (N): N 121.240 121.240 121.819 -0.579 RESID 115 (N): HA 4.672 4.672 4.587 0.085 RESID 115 (N): C 174.230 174.230 175.937 -1.707 RESID 115 (N): CA 53.356 53.356 54.088 -0.732 RESID 115 (N): CB 39.079 39.079 38.939 0.140 RESID 115 (N): H 8.452 8.452 8.370 0.082 N HA C CA CB H RESID 3 (L): 2.659 0.327 1.916 -0.200 -2.426 0.653 RESID 4 (I): 2.030 0.047 -0.062 -0.348 -0.915 0.995 RESID 5 (T): 1.020 0.641 -0.968 -0.626 1.470 0.803 RESID 6 (F): -3.521 -0.187 0.518 1.313 2.717 1.045 RESID 7 (I): 1.694 0.371 0.607 -0.780 -0.348 1.507 RESID 8 (S): 3.992 ----- -0.506 3.956 -1.222 0.979 RESID 9 (P): ----- -0.166 0.306 0.803 0.064 ----- RESID 10 (D): -2.640 -0.193 0.128 -1.049 -1.179 -0.742 RESID 11 (G): 2.514 ----- 0.058 -0.081 ----- 0.908 RESID 12 (S): 2.315 -0.343 -1.605 0.536 0.073 0.314 RESID 13 (R): 2.239 0.239 1.015 -0.838 0.476 -0.037 RESID 14 (K): -0.911 -0.393 -1.349 0.825 1.568 -0.672 RESID 15 (T): 3.189 0.365 -0.373 -0.232 0.715 -0.428 RESID 16 (Y): -0.674 0.079 -0.607 -1.364 0.806 1.201 RESID 17 (E): -4.904 0.095 0.013 -1.698 1.020 -0.297 RESID 18 (A): -0.071 -0.388 1.023 -0.842 0.396 0.506 RESID 19 (Y): 1.376 0.031 1.247 -1.950 -3.168 -0.058 RESID 20 (D): 0.092 -0.399 0.020 0.380 0.089 -0.529 RESID 21 (G): 0.819 ----- 0.283 -0.536 ----- 0.724 RESID 22 (E): 1.173 0.034 -1.333 -0.315 -0.232 0.263 RESID 23 (T): -6.536 1.021 0.976 -0.238 3.069 -0.169 RESID 24 (L): -2.055 -0.082 -0.366 0.848 0.418 -0.478 RESID 25 (L): -3.279 -0.076 -2.214 -1.278 1.168 -1.136 RESID 26 (S): 1.800 -0.042 0.762 0.227 -0.515 0.083 RESID 27 (L): -0.267 -0.460 0.920 1.298 -0.047 0.069 RESID 28 (A): -1.121 -0.576 -0.228 -0.542 0.324 -0.278 RESID 29 (H): 0.745 0.129 0.324 -2.641 -0.896 0.555 RESID 30 (R): -0.459 -0.026 -0.858 0.101 -0.163 0.518 RESID 31 (N): -1.213 -0.246 -1.621 0.740 2.389 -1.560 RESID 32 (N): 0.576 0.037 -0.337 0.858 0.530 -0.141 RESID 33 (V): 1.212 -0.657 1.332 1.140 -2.495 0.279 RESID 34 (D): 2.334 -0.067 -2.730 -0.292 -1.526 0.068 RESID 35 (L): 2.742 -0.392 -1.150 0.495 ----- 0.149 RESID 49 (H): ----- 0.452 -1.383 -0.652 -0.182 ----- RESID 50 (V): 6.078 -0.124 -2.227 -1.446 1.081 1.173 RESID 51 (I): -2.141 -0.573 1.770 0.765 -0.007 0.006 RESID 52 (I): 2.380 -0.523 1.659 0.675 -5.248 0.466 RESID 53 (D): 9.624 ----- 0.045 1.252 4.418 -0.676 RESID 54 (P): ----- -0.191 -0.164 1.307 0.203 ----- RESID 55 (S): -1.245 -0.216 -0.688 0.082 -0.055 0.368 RESID 56 (W): 0.327 -0.327 -0.797 0.732 3.682 0.857 RESID 57 (Y): -0.476 -0.309 -0.605 1.793 0.548 -0.812 RESID 58 (D): 1.480 0.074 0.299 1.199 -0.987 0.731 RESID 59 (I): 2.436 0.001 0.342 0.123 0.172 0.288 RESID 60 (V): 1.423 -0.344 0.503 2.708 0.750 -0.144 RESID 61 (E): 2.353 -0.246 0.003 0.094 -1.083 0.111 RESID 62 (Q): 2.086 -0.435 0.116 0.688 -0.583 0.652 RESID 63 (H): -6.906 -0.051 2.947 -0.658 1.351 -1.408 RESID 64 (N): 4.041 0.333 -0.932 -0.071 -0.591 0.221 RESID 65 (E): 3.088 -0.229 0.540 1.740 -0.682 0.304 RESID 66 (I): 7.862 -0.656 0.683 2.167 -1.847 0.890 RESID 67 (S): 4.914 -0.189 -0.155 0.645 1.249 0.246 RESID 68 (D): 1.250 -0.039 0.541 0.206 -0.239 0.149 RESID 69 (E): 0.115 -0.188 0.404 2.430 0.442 0.327 RESID 70 (E): 0.300 -0.243 -1.298 0.259 -1.016 -0.323 RESID 71 (N): 1.025 -0.043 0.391 1.088 0.110 -0.363 RESID 72 (D): -0.612 -0.180 0.696 1.198 0.140 0.548 RESID 73 (M): -0.339 0.323 2.492 -2.603 1.632 -0.414 RESID 74 (L): 4.123 -0.213 1.609 0.366 -0.681 1.390 RESID 75 (D): -2.170 -0.004 0.265 0.701 0.020 -0.237 RESID 76 (L): -2.650 -0.055 0.654 -0.889 -0.607 -0.084 RESID 77 (A): 1.707 -0.019 0.861 -0.477 -0.558 0.609 RESID 78 (F): -0.492 -0.133 -0.206 -0.175 -1.756 0.090 RESID 79 (G): 0.028 ----- 0.775 1.064 ----- -0.438 RESID 80 (L): -2.725 -0.621 -0.490 1.988 -0.200 -0.693 RESID 81 (T): 5.414 0.429 1.156 -0.793 4.078 1.220 RESID 82 (D): -0.337 0.043 0.233 0.285 0.246 0.060 RESID 83 (T): -1.322 0.058 0.304 -3.674 -2.612 0.371 RESID 84 (S): 3.796 0.448 -1.230 4.039 1.288 -0.443 RESID 85 (R): -9.717 0.017 -0.790 -1.833 3.292 1.123 RESID 86 (L): 1.354 ----- ----- ----- ----- 0.215 RESID 89 (Q): ----- -0.272 -0.725 -0.590 -0.312 ----- RESID 90 (I): -0.340 -0.051 -1.197 -3.285 1.781 -1.392 RESID 91 (I): 8.639 -0.738 0.178 1.270 -2.296 0.338 RESID 92 (L): -0.097 -0.169 -2.255 -1.047 -1.872 0.200 RESID 93 (T): 1.320 -0.023 1.175 -0.566 1.953 -1.783 RESID 94 (K): -3.859 -0.306 -0.472 0.508 -0.548 -0.006 RESID 95 (E): -1.037 -0.131 -1.290 0.577 -1.088 0.586 RESID 96 (L): -3.414 0.092 -1.897 -0.681 -0.463 0.185 RESID 97 (D): -3.461 -0.326 -1.946 1.789 1.339 -0.946 RESID 98 (G): 4.698 ----- -0.006 -0.703 ----- 0.516 RESID 99 (L): 1.709 ----- -2.993 2.455 -2.026 -0.402 RESID 100 (C): 1.083 0.299 -2.118 -2.959 18.022 -3.049 RESID 101 (V): 3.910 -0.314 -1.960 0.505 -0.591 0.126 RESID 102 (I): 5.844 0.239 -1.148 0.966 2.834 1.415 RESID 103 (L): 2.453 0.505 -1.063 -1.685 -0.021 -0.185 RESID 104 (P): ----- -0.066 -0.540 -1.034 0.434 ----- RESID 105 (T): 2.945 -0.131 -0.039 0.997 -0.895 0.388 RESID 106 (E): 2.149 -0.282 0.184 1.039 1.802 -0.201 RESID 107 (T): -2.162 -0.300 0.867 -0.689 0.310 0.860 RESID 108 (R): 4.837 -0.572 1.217 0.704 -1.618 0.034 RESID 109 (N): 0.336 -0.274 1.597 -0.261 -1.681 -0.532 RESID 110 (I): -0.151 -0.261 -0.347 0.212 -0.839 -0.457 RESID 111 (S): 0.868 0.004 -0.235 -0.344 0.154 0.337 RESID 112 (F): -3.705 -0.174 0.633 -0.090 0.152 0.025 RESID 113 (V): 0.917 -0.351 0.015 1.089 -2.861 -0.269 RESID 114 (K): 0.508 -0.350 0.214 0.878 2.673 -0.240 RESID 115 (N): -0.579 0.085 -1.707 -0.732 0.140 0.082 DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 93 Average Difference: -0.713 +/- 3.126 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 99 Average Difference: 0.077 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 98 Average Difference: 0.132 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 98 Average Difference: -0.117 +/- 1.342 ppm DATA CS_STAT_INFO CB RMS: 2.460 ppm Count: 93 Average Difference: -0.225 +/- 2.463 ppm DATA CS_STAT_INFO HN RMS: 0.737 ppm Count: 93 Average Difference: -0.076 +/- 0.737 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.138 4.138 4.456 -0.318 RESID 2 (P): C 174.711 174.711 174.971 -0.260 RESID 2 (P): CA 61.918 61.918 62.860 -0.942 RESID 2 (P): CB 31.604 31.604 32.809 -1.205 RESID 3 (L): N 122.430 122.430 119.180 3.250 RESID 3 (L): HA 4.840 4.840 4.562 0.278 RESID 3 (L): C 176.954 176.954 175.063 1.891 RESID 3 (L): CA 53.697 53.697 54.067 -0.370 RESID 3 (L): CB 42.404 42.404 45.274 -2.870 RESID 3 (L): H 8.745 8.745 8.080 0.665 RESID 4 (I): N 125.237 125.237 123.719 1.518 RESID 4 (I): HA 4.465 4.465 4.357 0.108 RESID 4 (I): C 174.949 174.949 175.128 -0.179 RESID 4 (I): CA 57.967 57.967 58.431 -0.464 RESID 4 (I): CB 38.795 38.795 38.801 -0.006 RESID 4 (I): H 8.824 8.824 7.878 0.946 RESID 5 (T): N 124.237 124.237 123.903 0.334 RESID 5 (T): HA 5.133 5.133 4.218 0.915 RESID 5 (T): C 172.705 172.705 173.726 -1.021 RESID 5 (T): CA 61.945 61.945 63.197 -1.252 RESID 5 (T): CB 70.736 70.736 68.947 1.789 RESID 5 (T): H 8.802 8.802 8.000 0.802 RESID 6 (F): N 124.358 124.358 127.906 -3.548 RESID 6 (F): HA 5.244 5.244 5.379 -0.135 RESID 6 (F): C 176.172 176.172 175.712 0.460 RESID 6 (F): CA 56.309 56.309 55.217 1.092 RESID 6 (F): CB 42.111 42.111 39.733 2.377 RESID 6 (F): H 9.239 9.239 8.208 1.031 RESID 7 (I): N 126.251 126.251 124.540 1.711 RESID 7 (I): HA 4.847 4.847 4.579 0.268 RESID 7 (I): C 176.608 176.608 175.950 0.658 RESID 7 (I): CA 60.317 60.317 60.639 -0.322 RESID 7 (I): CB 38.252 38.252 39.402 -1.150 RESID 7 (I): H 9.509 9.509 8.094 1.415 RESID 8 (S): N 124.211 124.211 120.456 3.755 RESID 8 (S): C 174.143 174.143 174.533 -0.390 RESID 8 (S): CA 59.506 59.506 56.209 3.297 RESID 8 (S): CB 62.938 62.938 63.542 -0.604 RESID 8 (S): H 8.880 8.880 7.867 1.013 RESID 9 (P): HA 4.326 4.326 4.534 -0.208 RESID 9 (P): C 176.530 176.530 176.166 0.364 RESID 9 (P): CA 65.685 65.685 64.966 0.719 RESID 9 (P): CB 31.920 31.920 31.829 0.090 RESID 10 (D): N 113.865 113.865 116.929 -3.064 RESID 10 (D): HA 4.413 4.413 4.594 -0.181 RESID 10 (D): C 177.083 177.083 176.647 0.436 RESID 10 (D): CA 53.302 53.302 54.252 -0.950 RESID 10 (D): CB 39.571 39.571 40.589 -1.018 RESID 10 (D): H 7.667 7.667 8.491 -0.824 RESID 11 (G): N 109.808 109.808 106.747 3.061 RESID 11 (G): C 174.638 174.638 174.166 0.472 RESID 11 (G): CA 44.844 44.844 44.862 -0.018 RESID 11 (G): H 8.538 8.538 7.710 0.828 RESID 12 (S): N 118.381 118.381 115.056 3.325 RESID 12 (S): HA 4.224 4.224 4.704 -0.480 RESID 12 (S): C 172.370 172.370 173.266 -0.896 RESID 12 (S): CA 59.344 59.344 57.115 2.229 RESID 12 (S): CB 63.909 63.909 64.111 -0.202 RESID 12 (S): H 8.233 8.233 8.050 0.183 RESID 13 (R): N 119.429 119.429 118.262 1.167 RESID 13 (R): HA 5.322 5.322 5.216 0.106 RESID 13 (R): C 175.622 175.622 175.172 0.450 RESID 13 (R): CA 54.652 54.652 55.191 -0.539 RESID 13 (R): CB 33.616 33.616 32.764 0.852 RESID 13 (R): H 8.386 8.386 8.272 0.114 RESID 14 (K): N 122.872 122.872 123.644 -0.772 RESID 14 (K): HA 4.409 4.409 4.968 -0.559 RESID 14 (K): C 173.900 173.900 175.450 -1.550 RESID 14 (K): CA 55.236 55.236 55.251 -0.015 RESID 14 (K): CB 37.200 37.200 36.180 1.020 RESID 14 (K): H 8.313 8.313 9.097 -0.784 RESID 15 (T): N 119.577 119.577 119.779 -0.202 RESID 15 (T): HA 5.021 5.021 4.657 0.364 RESID 15 (T): C 173.125 173.125 173.424 -0.299 RESID 15 (T): CA 61.744 61.744 61.999 -0.255 RESID 15 (T): CB 70.674 70.674 69.172 1.502 RESID 15 (T): H 8.058 8.058 8.577 -0.519 RESID 16 (Y): N 124.739 124.739 125.348 -0.609 RESID 16 (Y): HA 4.793 4.793 4.733 0.060 RESID 16 (Y): C 174.110 174.110 174.405 -0.295 RESID 16 (Y): CA 56.177 56.177 57.706 -1.530 RESID 16 (Y): CB 43.856 43.856 42.678 1.178 RESID 16 (Y): H 9.192 9.192 7.958 1.234 RESID 17 (E): N 120.492 120.492 125.118 -4.626 RESID 17 (E): HA 4.402 4.402 4.452 -0.050 RESID 17 (E): C 175.431 175.431 175.173 0.258 RESID 17 (E): CA 55.885 55.885 57.279 -1.394 RESID 17 (E): CB 30.772 30.772 29.916 0.856 RESID 17 (E): H 8.485 8.485 8.779 -0.294 RESID 18 (A): N 127.314 127.314 126.530 0.784 RESID 18 (A): HA 4.289 4.289 4.884 -0.595 RESID 18 (A): C 176.561 176.561 175.565 0.996 RESID 18 (A): CA 50.368 50.368 50.886 -0.518 RESID 18 (A): CB 22.174 22.174 21.640 0.534 RESID 18 (A): H 8.394 8.394 7.961 0.433 RESID 19 (Y): N 118.845 118.845 117.451 1.394 RESID 19 (Y): HA 4.698 4.698 4.663 0.035 RESID 19 (Y): C 175.697 175.697 174.416 1.281 RESID 19 (Y): CA 55.217 55.217 56.877 -1.660 RESID 19 (Y): CB 38.407 38.407 42.151 -3.744 RESID 19 (Y): H 8.588 8.588 8.773 -0.185 RESID 20 (D): N 121.106 121.106 121.135 -0.029 RESID 20 (D): HA 4.176 4.176 4.764 -0.588 RESID 20 (D): C 176.460 176.460 176.220 0.240 RESID 20 (D): CA 55.993 55.993 55.008 0.985 RESID 20 (D): CB 41.290 41.290 39.766 1.524 RESID 20 (D): H 8.280 8.280 8.670 -0.390 RESID 21 (G): N 115.001 115.001 113.379 1.622 RESID 21 (G): C 173.948 173.948 174.077 -0.129 RESID 21 (G): CA 45.288 45.288 45.787 -0.499 RESID 21 (G): H 9.011 9.011 8.489 0.522 RESID 22 (E): N 121.980 121.980 120.223 1.757 RESID 22 (E): HA 4.517 4.517 4.442 0.075 RESID 22 (E): C 175.114 175.114 175.797 -0.683 RESID 22 (E): CA 55.077 55.077 55.549 -0.472 RESID 22 (E): CB 30.747 30.747 30.585 0.162 RESID 22 (E): H 7.856 7.856 7.848 0.008 RESID 23 (T): N 110.390 110.390 119.191 -8.801 RESID 23 (T): HA 5.382 5.382 4.333 1.049 RESID 23 (T): C 176.857 176.857 175.739 1.118 RESID 23 (T): CA 60.549 60.549 61.521 -0.972 RESID 23 (T): CB 72.554 72.554 70.085 2.469 RESID 23 (T): H 8.234 8.234 8.435 -0.201 RESID 24 (L): N 120.243 120.243 124.159 -3.916 RESID 24 (L): HA 4.022 4.022 4.076 -0.054 RESID 24 (L): C 178.102 178.102 178.400 -0.298 RESID 24 (L): CA 58.076 58.076 57.114 0.962 RESID 24 (L): CB 41.982 41.982 41.290 0.692 RESID 24 (L): H 8.410 8.410 8.943 -0.533 RESID 25 (L): N 116.005 116.005 118.091 -2.086 RESID 25 (L): HA 3.772 3.772 3.776 -0.004 RESID 25 (L): C 176.517 176.517 179.360 -2.843 RESID 25 (L): CA 57.593 57.593 57.952 -0.359 RESID 25 (L): CB 42.559 42.559 41.171 1.388 RESID 25 (L): H 6.645 6.645 7.412 -0.767 RESID 26 (S): N 115.141 115.141 114.226 0.915 RESID 26 (S): HA 4.061 4.061 3.557 0.504 RESID 26 (S): C 177.287 177.287 176.535 0.752 RESID 26 (S): CA 61.413 61.413 60.938 0.475 RESID 26 (S): CB 62.377 62.377 62.640 -0.263 RESID 26 (S): H 7.847 7.847 7.625 0.222 RESID 27 (L): N 122.244 122.244 122.753 -0.509 RESID 27 (L): HA 3.837 3.837 4.074 -0.237 RESID 27 (L): C 179.116 179.116 177.746 1.370 RESID 27 (L): CA 58.435 58.435 57.764 0.671 RESID 27 (L): CB 41.586 41.586 41.907 -0.321 RESID 27 (L): H 7.869 7.869 7.152 0.717 RESID 28 (A): N 120.875 120.875 120.054 0.821 RESID 28 (A): HA 3.278 3.278 3.901 -0.623 RESID 28 (A): C 179.545 179.545 179.629 -0.084 RESID 28 (A): CA 54.696 54.696 54.979 -0.283 RESID 28 (A): CB 18.423 18.423 17.822 0.601 RESID 28 (A): H 8.002 8.002 7.698 0.304 RESID 29 (H): N 117.818 117.818 117.418 0.400 RESID 29 (H): HA 4.538 4.538 4.212 0.327 RESID 29 (H): C 178.985 178.985 177.901 1.084 RESID 29 (H): CA 57.620 57.620 58.438 -0.818 RESID 29 (H): CB 28.961 28.961 29.951 -0.990 RESID 29 (H): H 8.587 8.587 7.562 1.025 RESID 30 (R): N 118.408 118.408 117.451 0.957 RESID 30 (R): HA 4.111 4.111 4.067 0.044 RESID 30 (R): C 176.361 176.361 177.628 -1.267 RESID 30 (R): CA 58.818 58.818 58.767 0.052 RESID 30 (R): CB 30.001 30.001 29.894 0.107 RESID 30 (R): H 8.264 8.264 7.635 0.629 RESID 31 (N): N 114.401 114.401 116.815 -2.414 RESID 31 (N): HA 4.578 4.578 4.769 -0.191 RESID 31 (N): C 172.703 172.703 174.941 -2.238 RESID 31 (N): CA 53.405 53.405 54.675 -1.270 RESID 31 (N): CB 40.339 40.339 39.772 0.567 RESID 31 (N): H 6.906 6.906 8.329 -1.423 RESID 32 (N): N 114.697 114.697 114.951 -0.254 RESID 32 (N): HA 4.232 4.232 4.354 -0.122 RESID 32 (N): C 174.118 174.118 173.725 0.393 RESID 32 (N): CA 54.845 54.845 53.982 0.863 RESID 32 (N): CB 36.966 36.966 36.525 0.441 RESID 32 (N): H 7.637 7.637 8.083 -0.446 RESID 33 (V): N 119.649 119.649 119.895 -0.246 RESID 33 (V): HA 3.508 3.508 4.200 -0.692 RESID 33 (V): C 176.639 176.639 174.753 1.886 RESID 33 (V): CA 62.163 62.163 60.329 1.834 RESID 33 (V): CB 31.566 31.566 33.719 -2.153 RESID 33 (V): H 8.003 8.003 7.597 0.406 RESID 34 (D): N 128.347 128.347 126.515 1.832 RESID 34 (D): HA 4.381 4.381 4.824 -0.443 RESID 34 (D): C 172.933 172.933 175.459 -2.526 RESID 34 (D): CA 54.311 54.311 53.975 0.336 RESID 34 (D): CB 39.063 39.063 40.912 -1.849 RESID 34 (D): H 8.469 8.469 8.441 0.028 RESID 35 (L): N 127.456 127.456 122.339 5.117 RESID 35 (L): HA 4.391 4.391 4.793 -0.402 RESID 35 (L): C 174.747 174.747 177.357 -2.610 RESID 35 (L): CA 54.105 54.105 53.189 0.916 RESID 35 (L): H 7.864 7.864 7.872 -0.008 RESID 49 (H): HA 4.857 4.857 4.495 0.362 RESID 49 (H): C 173.176 173.176 174.152 -0.976 RESID 49 (H): CA 55.342 55.342 56.922 -1.580 RESID 49 (H): CB 29.958 29.958 28.325 1.633 RESID 50 (V): N 119.554 119.554 119.738 -0.184 RESID 50 (V): HA 4.327 4.327 4.435 -0.108 RESID 50 (V): C 172.122 172.122 173.633 -1.511 RESID 50 (V): CA 59.245 59.245 59.610 -0.365 RESID 50 (V): CB 35.976 35.976 35.683 0.293 RESID 50 (V): H 9.210 9.210 7.823 1.387 RESID 51 (I): N 121.739 121.739 122.175 -0.436 RESID 51 (I): HA 4.021 4.021 4.434 -0.413 RESID 51 (I): C 175.868 175.868 173.762 2.106 RESID 51 (I): CA 61.108 61.108 60.578 0.530 RESID 51 (I): CB 39.340 39.340 38.361 0.979 RESID 51 (I): H 8.279 8.279 8.342 -0.063 RESID 52 (I): N 126.048 126.048 123.518 2.530 RESID 52 (I): HA 4.027 4.027 4.517 -0.490 RESID 52 (I): C 176.343 176.343 174.693 1.650 RESID 52 (I): CA 58.856 58.856 58.261 0.595 RESID 52 (I): CB 35.576 35.576 40.853 -5.277 RESID 52 (I): H 8.454 8.454 7.811 0.643 RESID 53 (D): N 127.679 127.679 118.030 9.649 RESID 53 (D): C 176.811 176.811 176.714 0.097 RESID 53 (D): CA 54.125 54.125 52.888 1.237 RESID 53 (D): CB 44.609 44.609 40.169 4.440 RESID 53 (D): H 7.698 7.698 8.348 -0.650 RESID 54 (P): HA 4.188 4.188 4.407 -0.219 RESID 54 (P): C 178.175 178.175 178.325 -0.150 RESID 54 (P): CA 66.346 66.346 64.961 1.385 RESID 54 (P): CB 32.210 32.210 32.079 0.131 RESID 55 (S): N 113.470 113.470 113.475 -0.005 RESID 55 (S): HA 4.282 4.282 4.476 -0.194 RESID 55 (S): C 174.884 174.884 175.467 -0.583 RESID 55 (S): CA 61.090 61.090 60.741 0.349 RESID 55 (S): CB 62.971 62.971 62.859 0.112 RESID 55 (S): H 8.853 8.853 8.558 0.295 RESID 56 (W): N 120.568 120.568 120.412 0.156 RESID 56 (W): HA 4.467 4.467 4.811 -0.344 RESID 56 (W): C 176.386 176.386 177.331 -0.945 RESID 56 (W): CA 58.465 58.465 57.849 0.616 RESID 56 (W): CB 33.371 33.371 30.077 3.294 RESID 56 (W): H 8.656 8.656 7.749 0.907 RESID 57 (Y): N 121.686 121.686 122.813 -1.127 RESID 57 (Y): HA 3.716 3.716 4.007 -0.291 RESID 57 (Y): C 176.621 176.621 177.274 -0.653 RESID 57 (Y): CA 64.137 64.137 62.196 1.941 RESID 57 (Y): CB 38.967 38.967 38.393 0.574 RESID 57 (Y): H 7.329 7.329 8.183 -0.854 RESID 58 (D): N 119.983 119.983 118.901 1.082 RESID 58 (D): HA 4.390 4.390 4.162 0.228 RESID 58 (D): C 178.509 178.509 178.649 -0.140 RESID 58 (D): CA 57.914 57.914 57.447 0.467 RESID 58 (D): CB 39.741 39.741 40.607 -0.866 RESID 58 (D): H 9.033 9.033 7.984 1.049 RESID 59 (I): N 122.534 122.534 119.473 3.061 RESID 59 (I): HA 3.809 3.809 3.822 -0.013 RESID 59 (I): C 178.418 178.418 178.051 0.367 RESID 59 (I): CA 64.650 64.650 64.361 0.289 RESID 59 (I): CB 38.514 38.514 38.145 0.369 RESID 59 (I): H 7.894 7.894 7.090 0.804 RESID 60 (V): N 118.811 118.811 116.735 2.076 RESID 60 (V): HA 3.459 3.459 3.661 -0.202 RESID 60 (V): C 178.294 178.294 177.852 0.442 RESID 60 (V): CA 67.819 67.819 66.743 1.076 RESID 60 (V): CB 31.268 31.268 31.478 -0.210 RESID 60 (V): H 8.265 8.265 8.471 -0.206 RESID 61 (E): N 121.332 121.332 119.522 1.810 RESID 61 (E): HA 3.625 3.625 3.991 -0.366 RESID 61 (E): C 177.407 177.407 177.960 -0.553 RESID 61 (E): CA 59.055 59.055 58.614 0.441 RESID 61 (E): CB 28.425 28.425 29.642 -1.217 RESID 61 (E): H 8.036 8.036 7.922 0.114 RESID 62 (Q): N 117.653 117.653 116.781 0.872 RESID 62 (Q): HA 3.734 3.734 4.208 -0.474 RESID 62 (Q): C 177.586 177.586 177.639 -0.053 RESID 62 (Q): CA 58.476 58.476 57.613 0.863 RESID 62 (Q): CB 28.100 28.100 28.896 -0.796 RESID 62 (Q): H 7.912 7.912 7.444 0.468 RESID 63 (H): N 113.347 113.347 117.607 -4.260 RESID 63 (H): HA 4.438 4.438 4.451 -0.013 RESID 63 (H): C 177.626 177.626 175.377 2.249 RESID 63 (H): CA 56.824 56.824 58.735 -1.911 RESID 63 (H): CB 31.805 31.805 30.192 1.613 RESID 63 (H): H 6.929 6.929 8.418 -1.489 RESID 64 (N): N 121.506 121.506 117.325 4.181 RESID 64 (N): HA 5.081 5.081 4.920 0.161 RESID 64 (N): C 172.577 172.577 174.550 -1.973 RESID 64 (N): CA 52.317 52.317 51.975 0.342 RESID 64 (N): CB 40.113 40.113 40.082 0.031 RESID 64 (N): H 7.875 7.875 7.700 0.175 RESID 65 (E): N 126.101 126.101 123.732 2.369 RESID 65 (E): HA 4.132 4.132 4.180 -0.048 RESID 65 (E): C 176.297 176.297 175.882 0.415 RESID 65 (E): CA 57.575 57.575 56.553 1.022 RESID 65 (E): CB 30.195 30.195 30.111 0.084 RESID 65 (E): H 8.791 8.791 8.581 0.210 RESID 66 (I): N 125.274 125.274 117.805 7.469 RESID 66 (I): HA 3.995 3.995 4.491 -0.496 RESID 66 (I): C 176.257 176.257 175.567 0.690 RESID 66 (I): CA 62.046 62.046 60.003 2.043 RESID 66 (I): CB 37.899 37.899 39.553 -1.654 RESID 66 (I): H 8.973 8.973 8.148 0.825 RESID 67 (S): N 125.487 125.487 119.136 6.351 RESID 67 (S): HA 4.439 4.439 4.508 -0.069 RESID 67 (S): C 174.736 174.736 175.153 -0.417 RESID 67 (S): CA 58.127 58.127 58.067 0.060 RESID 67 (S): CB 66.057 66.057 64.606 1.451 RESID 67 (S): H 8.585 8.585 8.295 0.290 RESID 68 (D): N 122.043 122.043 121.336 0.707 RESID 68 (D): HA 4.309 4.309 4.386 -0.077 RESID 68 (D): C 178.298 178.298 177.630 0.668 RESID 68 (D): CA 57.596 57.596 57.218 0.378 RESID 68 (D): CB 40.548 40.548 40.856 -0.308 RESID 68 (D): H 8.929 8.929 8.807 0.122 RESID 69 (E): N 118.225 118.225 118.386 -0.161 RESID 69 (E): HA 3.960 3.960 4.093 -0.133 RESID 69 (E): C 178.938 178.938 178.584 0.354 RESID 69 (E): CA 60.728 60.728 58.873 1.855 RESID 69 (E): CB 29.492 29.492 28.886 0.606 RESID 69 (E): H 8.852 8.852 8.372 0.480 RESID 70 (E): N 121.051 121.051 121.481 -0.430 RESID 70 (E): HA 3.820 3.820 4.096 -0.276 RESID 70 (E): C 177.857 177.857 178.677 -0.820 RESID 70 (E): CA 59.443 59.443 59.251 0.192 RESID 70 (E): CB 28.344 28.344 29.228 -0.884 RESID 70 (E): H 7.923 7.923 8.406 -0.483 RESID 71 (N): N 118.461 118.461 116.371 2.090 RESID 71 (N): HA 4.360 4.360 4.414 -0.054 RESID 71 (N): C 177.621 177.621 177.041 0.580 RESID 71 (N): CA 56.919 56.919 55.901 1.018 RESID 71 (N): CB 38.688 38.688 38.677 0.011 RESID 71 (N): H 7.988 7.988 8.273 -0.285 RESID 72 (D): N 118.807 118.807 119.782 -0.975 RESID 72 (D): HA 4.249 4.249 4.517 -0.268 RESID 72 (D): C 178.772 178.772 178.545 0.227 RESID 72 (D): CA 57.507 57.507 56.659 0.848 RESID 72 (D): CB 40.932 40.932 41.335 -0.403 RESID 72 (D): H 8.129 8.129 7.480 0.649 RESID 73 (M): N 117.610 117.610 120.279 -2.669 RESID 73 (M): HA 4.415 4.415 4.206 0.209 RESID 73 (M): C 180.694 180.694 178.459 2.235 RESID 73 (M): CA 56.144 56.144 57.796 -1.652 RESID 73 (M): CB 34.126 34.126 32.496 1.630 RESID 73 (M): H 7.523 7.523 8.179 -0.656 RESID 74 (L): N 123.258 123.258 121.175 2.083 RESID 74 (L): HA 3.768 3.768 3.981 -0.213 RESID 74 (L): C 178.471 178.471 178.270 0.201 RESID 74 (L): CA 57.865 57.865 58.515 -0.650 RESID 74 (L): CB 41.013 41.013 41.757 -0.744 RESID 74 (L): H 8.850 8.850 7.978 0.872 RESID 75 (D): N 115.491 115.491 118.917 -3.426 RESID 75 (D): HA 4.320 4.320 4.502 -0.182 RESID 75 (D): C 177.521 177.521 177.442 0.079 RESID 75 (D): CA 57.000 57.000 56.540 0.460 RESID 75 (D): CB 41.163 41.163 40.996 0.167 RESID 75 (D): H 7.439 7.439 8.027 -0.588 RESID 76 (L): N 116.660 116.660 119.254 -2.594 RESID 76 (L): HA 4.280 4.280 4.487 -0.207 RESID 76 (L): C 177.224 177.224 176.303 0.921 RESID 76 (L): CA 54.067 54.067 54.078 -0.011 RESID 76 (L): CB 42.211 42.211 41.478 0.732 RESID 76 (L): H 7.039 7.039 7.630 -0.591 RESID 77 (A): N 123.914 123.914 123.592 0.322 RESID 77 (A): HA 4.074 4.074 4.235 -0.161 RESID 77 (A): C 177.216 177.216 176.648 0.568 RESID 77 (A): CA 52.304 52.304 53.151 -0.847 RESID 77 (A): CB 18.204 18.204 18.291 -0.087 RESID 77 (A): H 7.736 7.736 7.422 0.314 RESID 78 (F): N 122.688 122.688 124.511 -1.823 RESID 78 (F): HA 4.415 4.415 4.640 -0.225 RESID 78 (F): C 176.460 176.460 176.568 -0.108 RESID 78 (F): CA 57.752 57.752 57.828 -0.076 RESID 78 (F): CB 39.221 39.221 41.702 -2.481 RESID 78 (F): H 8.310 8.310 7.986 0.324 RESID 79 (G): N 112.822 112.822 112.822 0.000 RESID 79 (G): C 174.510 174.510 173.242 1.268 RESID 79 (G): CA 46.279 46.279 44.861 1.418 RESID 79 (G): H 8.383 8.383 8.109 0.274 RESID 80 (L): N 118.988 118.988 122.173 -3.185 RESID 80 (L): HA 3.754 3.754 4.440 -0.686 RESID 80 (L): C 176.528 176.528 176.259 0.269 RESID 80 (L): CA 56.497 56.497 54.402 2.095 RESID 80 (L): CB 42.808 42.808 43.359 -0.552 RESID 80 (L): H 6.978 6.978 7.370 -0.392 RESID 81 (T): N 118.057 118.057 112.611 5.446 RESID 81 (T): HA 4.857 4.857 4.323 0.534 RESID 81 (T): C 175.739 175.739 174.592 1.147 RESID 81 (T): CA 60.194 60.194 60.901 -0.707 RESID 81 (T): CB 73.868 73.868 70.130 3.738 RESID 81 (T): H 9.176 9.176 8.307 0.869 RESID 82 (D): N 118.080 118.080 117.853 0.227 RESID 82 (D): HA 4.379 4.379 4.459 -0.080 RESID 82 (D): C 176.700 176.700 176.587 0.113 RESID 82 (D): CA 55.835 55.835 55.419 0.416 RESID 82 (D): CB 40.675 40.675 40.656 0.019 RESID 82 (D): H 8.679 8.679 8.617 0.062 RESID 83 (T): N 107.059 107.059 107.536 -0.477 RESID 83 (T): HA 4.253 4.253 4.116 0.137 RESID 83 (T): C 174.494 174.494 174.525 -0.031 RESID 83 (T): CA 59.749 59.749 62.805 -3.056 RESID 83 (T): CB 66.801 66.801 69.963 -3.162 RESID 83 (T): H 7.893 7.893 7.478 0.415 RESID 84 (S): N 121.526 121.526 115.363 6.163 RESID 84 (S): HA 5.080 5.080 4.414 0.666 RESID 84 (S): C 173.561 173.561 174.139 -0.578 RESID 84 (S): CA 61.844 61.844 57.543 4.301 RESID 84 (S): CB 64.933 64.933 64.132 0.800 RESID 84 (S): H 6.993 6.993 7.250 -0.257 RESID 85 (R): N 118.632 118.632 121.690 -3.058 RESID 85 (R): HA 4.809 4.809 4.807 0.002 RESID 85 (R): C 175.213 175.213 175.424 -0.211 RESID 85 (R): CA 52.209 52.209 54.230 -2.021 RESID 85 (R): CB 35.685 35.685 32.048 3.637 RESID 85 (R): H 9.358 9.358 7.920 1.438 RESID 86 (L): N 120.203 120.203 124.738 -4.535 RESID 86 (L): H 9.122 9.122 8.614 0.508 RESID 89 (Q): HA 4.188 4.188 4.530 -0.342 RESID 89 (Q): C 173.992 173.992 175.245 -1.253 RESID 89 (Q): CA 53.850 53.850 54.292 -0.442 RESID 89 (Q): CB 29.721 29.721 29.150 0.571 RESID 90 (I): N 117.060 117.060 118.431 -1.371 RESID 90 (I): HA 3.787 3.787 3.666 0.121 RESID 90 (I): C 173.762 173.762 174.498 -0.736 RESID 90 (I): CA 58.765 58.765 61.865 -3.100 RESID 90 (I): CB 37.268 37.268 35.777 1.491 RESID 90 (I): H 6.736 6.736 7.336 -0.600 RESID 91 (I): N 128.173 128.173 118.607 9.566 RESID 91 (I): HA 3.895 3.895 4.565 -0.670 RESID 91 (I): C 175.955 175.955 175.412 0.543 RESID 91 (I): CA 60.160 60.160 58.925 1.235 RESID 91 (I): CB 37.104 37.104 38.141 -1.037 RESID 91 (I): H 8.157 8.157 7.903 0.254 RESID 92 (L): N 127.403 127.403 128.230 -0.827 RESID 92 (L): HA 4.105 4.105 4.278 -0.173 RESID 92 (L): C 174.391 174.391 176.787 -2.396 RESID 92 (L): CA 54.805 54.805 56.110 -1.305 RESID 92 (L): CB 40.594 40.594 42.328 -1.734 RESID 92 (L): H 8.979 8.979 8.745 0.234 RESID 93 (T): N 110.385 110.385 110.432 -0.047 RESID 93 (T): HA 4.760 4.760 4.945 -0.185 RESID 93 (T): C 176.119 176.119 175.254 0.865 RESID 93 (T): CA 59.059 59.059 59.212 -0.153 RESID 93 (T): CB 72.517 72.517 70.810 1.707 RESID 93 (T): H 6.270 6.270 8.059 -1.789 RESID 94 (K): N 120.484 120.484 124.245 -3.761 RESID 94 (K): HA 3.684 3.684 4.000 -0.316 RESID 94 (K): C 177.634 177.634 178.151 -0.517 RESID 94 (K): CA 59.586 59.586 59.083 0.503 RESID 94 (K): CB 31.690 31.690 32.179 -0.489 RESID 94 (K): H 9.071 9.071 9.049 0.022 RESID 95 (E): N 118.365 118.365 120.154 -1.789 RESID 95 (E): HA 3.960 3.960 4.140 -0.180 RESID 95 (E): C 176.639 176.639 178.121 -1.482 RESID 95 (E): CA 59.480 59.480 58.876 0.604 RESID 95 (E): CB 28.224 28.224 29.471 -1.246 RESID 95 (E): H 8.422 8.422 7.906 0.516 RESID 96 (L): N 116.407 116.407 118.994 -2.587 RESID 96 (L): HA 4.453 4.453 4.384 0.069 RESID 96 (L): C 174.106 174.106 176.129 -2.023 RESID 96 (L): CA 53.499 53.499 53.951 -0.452 RESID 96 (L): CB 40.899 40.899 41.772 -0.873 RESID 96 (L): H 7.727 7.727 7.545 0.182 RESID 97 (D): N 116.722 116.722 120.687 -3.965 RESID 97 (D): HA 4.012 4.012 4.396 -0.384 RESID 97 (D): C 175.803 175.803 177.624 -1.821 RESID 97 (D): CA 56.511 56.511 55.623 0.888 RESID 97 (D): CB 41.691 41.691 40.886 0.805 RESID 97 (D): H 7.046 7.046 7.841 -0.795 RESID 98 (G): N 117.545 117.545 116.198 1.347 RESID 98 (G): C 173.481 173.481 173.988 -0.507 RESID 98 (G): CA 44.602 44.602 45.332 -0.730 RESID 98 (G): H 8.957 8.957 8.253 0.704 RESID 99 (L): N 122.555 122.555 121.829 0.726 RESID 99 (L): C 173.036 173.036 175.377 -2.341 RESID 99 (L): CA 55.737 55.737 53.478 2.259 RESID 99 (L): CB 42.087 42.087 44.309 -2.222 RESID 99 (L): H 7.239 7.239 7.531 -0.292 RESID 100 (C): N 121.421 121.421 120.983 0.438 RESID 100 (C): HA 5.219 5.219 4.851 0.368 RESID 100 (C): C 172.184 172.184 173.960 -1.776 RESID 100 (C): CA 54.042 54.042 56.909 -2.867 RESID 100 (C): CB 45.330 45.330 28.408 16.922 RESID 100 (C): H 5.355 5.355 8.200 -2.845 RESID 101 (V): N 121.510 121.510 118.971 2.539 RESID 101 (V): HA 4.435 4.435 4.679 -0.244 RESID 101 (V): C 172.314 172.314 174.222 -1.908 RESID 101 (V): CA 59.936 59.936 59.728 0.208 RESID 101 (V): CB 34.396 34.396 35.018 -0.622 RESID 101 (V): H 8.691 8.691 8.457 0.234 RESID 102 (I): N 126.427 126.427 120.622 5.805 RESID 102 (I): HA 4.505 4.505 4.247 0.258 RESID 102 (I): C 175.584 175.584 176.841 -1.257 RESID 102 (I): CA 60.603 60.603 59.704 0.899 RESID 102 (I): CB 40.383 40.383 37.313 3.070 RESID 102 (I): H 9.582 9.582 8.078 1.504 RESID 103 (L): N 127.589 127.589 125.748 1.841 RESID 103 (L): HA 4.665 4.665 4.222 0.443 RESID 103 (L): C 174.725 174.725 175.818 -1.093 RESID 103 (L): CA 52.048 52.048 53.419 -1.371 RESID 103 (L): CB 40.970 40.970 40.974 -0.003 RESID 103 (L): H 8.321 8.321 8.300 0.021 RESID 104 (P): HA 4.306 4.306 4.338 -0.032 RESID 104 (P): C 176.389 176.389 177.012 -0.623 RESID 104 (P): CA 62.963 62.963 64.171 -1.208 RESID 104 (P): CB 32.265 32.265 31.977 0.288 RESID 105 (T): N 113.257 113.257 110.489 2.768 RESID 105 (T): HA 4.139 4.139 4.325 -0.186 RESID 105 (T): C 174.080 174.080 173.194 0.886 RESID 105 (T): CA 62.593 62.593 60.225 2.368 RESID 105 (T): CB 69.871 69.871 70.417 -0.546 RESID 105 (T): H 8.108 8.108 7.383 0.726 RESID 106 (E): N 122.035 122.035 122.360 -0.325 RESID 106 (E): HA 4.352 4.352 4.156 0.196 RESID 106 (E): C 176.012 176.012 175.500 0.512 RESID 106 (E): CA 56.393 56.393 57.093 -0.700 RESID 106 (E): CB 31.113 31.113 30.007 1.106 RESID 106 (E): H 8.291 8.291 8.455 -0.164 RESID 107 (T): N 115.185 115.185 115.782 -0.597 RESID 107 (T): HA 4.240 4.240 4.331 -0.091 RESID 107 (T): C 174.345 174.345 173.591 0.754 RESID 107 (T): CA 61.839 61.839 61.306 0.533 RESID 107 (T): CB 70.027 70.027 69.858 0.169 RESID 107 (T): H 8.308 8.308 7.920 0.388 RESID 108 (R): N 122.789 122.789 120.927 1.862 RESID 108 (R): HA 4.133 4.133 4.573 -0.440 RESID 108 (R): C 175.543 175.543 175.076 0.467 RESID 108 (R): CA 56.088 56.088 55.541 0.547 RESID 108 (R): CB 30.906 30.906 31.338 -0.432 RESID 108 (R): H 8.289 8.289 8.339 -0.051 RESID 109 (N): N 120.177 120.177 120.088 0.089 RESID 109 (N): HA 4.579 4.579 5.255 -0.675 RESID 109 (N): C 175.106 175.106 174.538 0.568 RESID 109 (N): CA 53.134 53.134 53.301 -0.167 RESID 109 (N): CB 38.735 38.735 39.320 -0.585 RESID 109 (N): H 8.365 8.365 8.626 -0.261 RESID 110 (I): N 120.936 120.936 125.051 -4.115 RESID 110 (I): HA 4.070 4.070 4.409 -0.339 RESID 110 (I): C 175.914 175.914 175.418 0.496 RESID 110 (I): CA 61.340 61.340 60.825 0.515 RESID 110 (I): CB 38.861 38.861 41.265 -2.404 RESID 110 (I): H 7.983 7.983 8.710 -0.727 RESID 111 (S): N 118.751 118.751 120.771 -2.020 RESID 111 (S): HA 4.340 4.340 4.803 -0.463 RESID 111 (S): C 173.977 173.977 174.539 -0.562 RESID 111 (S): CA 58.315 58.315 58.226 0.089 RESID 111 (S): CB 63.845 63.845 63.545 0.300 RESID 111 (S): H 8.176 8.176 8.417 -0.241 RESID 112 (F): N 122.536 122.536 121.673 0.863 RESID 112 (F): HA 4.555 4.555 4.622 -0.068 RESID 112 (F): C 175.282 175.282 173.609 1.673 RESID 112 (F): CA 57.743 57.743 56.562 1.181 RESID 112 (F): CB 39.708 39.708 39.321 0.387 RESID 112 (F): H 8.118 8.118 7.828 0.290 RESID 113 (V): N 122.561 122.561 118.641 3.920 RESID 113 (V): HA 3.922 3.922 3.971 -0.049 RESID 113 (V): C 175.447 175.447 174.994 0.453 RESID 113 (V): CA 62.237 62.237 61.951 0.286 RESID 113 (V): CB 32.899 32.899 32.591 0.308 RESID 113 (V): H 7.907 7.907 8.171 -0.264 RESID 114 (K): N 125.629 125.629 119.969 5.660 RESID 114 (K): HA 4.208 4.208 3.970 0.238 RESID 114 (K): C 176.039 176.039 176.320 -0.281 RESID 114 (K): CA 56.316 56.316 56.683 -0.367 RESID 114 (K): CB 33.152 33.152 32.861 0.291 RESID 114 (K): H 8.283 8.283 8.017 0.266 RESID 115 (N): N 121.240 121.240 117.873 3.367 RESID 115 (N): HA 4.672 4.672 4.964 -0.292 RESID 115 (N): C 174.230 174.230 174.558 -0.328 RESID 115 (N): CA 53.356 53.356 53.168 0.188 RESID 115 (N): CB 39.079 39.079 40.111 -1.032 RESID 115 (N): H 8.452 8.452 8.448 0.004 N HA C CA CB H RESID 3 (L): 3.250 0.278 1.891 -0.370 -2.870 0.665 RESID 4 (I): 1.518 0.108 -0.179 -0.464 -0.006 0.946 RESID 5 (T): 0.334 0.915 -1.021 -1.252 1.789 0.802 RESID 6 (F): -3.548 -0.135 0.460 1.092 2.377 1.031 RESID 7 (I): 1.711 0.268 0.658 -0.322 -1.150 1.415 RESID 8 (S): 3.755 ----- -0.390 3.297 -0.604 1.013 RESID 9 (P): ----- -0.208 0.364 0.719 0.090 ----- RESID 10 (D): -3.064 -0.181 0.436 -0.950 -1.018 -0.824 RESID 11 (G): 3.061 ----- 0.472 -0.018 ----- 0.828 RESID 12 (S): 3.325 -0.480 -0.896 2.229 -0.202 0.183 RESID 13 (R): 1.167 0.106 0.450 -0.539 0.852 0.114 RESID 14 (K): -0.772 -0.559 -1.550 -0.015 1.020 -0.784 RESID 15 (T): -0.202 0.364 -0.299 -0.255 1.502 -0.519 RESID 16 (Y): -0.609 0.060 -0.295 -1.530 1.178 1.234 RESID 17 (E): -4.626 -0.050 0.258 -1.394 0.856 -0.294 RESID 18 (A): 0.784 -0.595 0.996 -0.518 0.534 0.433 RESID 19 (Y): 1.394 0.035 1.281 -1.660 -3.744 -0.185 RESID 20 (D): -0.029 -0.588 0.240 0.985 1.524 -0.390 RESID 21 (G): 1.622 ----- -0.129 -0.499 ----- 0.522 RESID 22 (E): 1.757 0.075 -0.683 -0.472 0.162 0.008 RESID 23 (T): -8.801 1.049 1.118 -0.972 2.469 -0.201 RESID 24 (L): -3.916 -0.054 -0.298 0.962 0.692 -0.533 RESID 25 (L): -2.086 -0.004 -2.843 -0.359 1.388 -0.767 RESID 26 (S): 0.915 0.504 0.752 0.475 -0.263 0.222 RESID 27 (L): -0.509 -0.237 1.370 0.671 -0.321 0.717 RESID 28 (A): 0.821 -0.623 -0.084 -0.283 0.601 0.304 RESID 29 (H): 0.400 0.327 1.084 -0.818 -0.990 1.025 RESID 30 (R): 0.957 0.044 -1.267 0.052 0.107 0.629 RESID 31 (N): -2.414 -0.191 -2.238 -1.270 0.567 -1.423 RESID 32 (N): -0.254 -0.122 0.393 0.863 0.441 -0.446 RESID 33 (V): -0.246 -0.692 1.886 1.834 -2.153 0.406 RESID 34 (D): 1.832 -0.443 -2.526 0.336 -1.849 0.028 RESID 35 (L): 5.117 -0.402 -2.610 0.916 ----- -0.008 RESID 49 (H): ----- 0.362 -0.976 -1.580 1.633 ----- RESID 50 (V): -0.184 -0.108 -1.511 -0.365 0.293 1.387 RESID 51 (I): -0.436 -0.413 2.106 0.530 0.979 -0.063 RESID 52 (I): 2.530 -0.490 1.650 0.595 -5.277 0.643 RESID 53 (D): 9.649 ----- 0.097 1.237 4.440 -0.650 RESID 54 (P): ----- -0.219 -0.150 1.385 0.131 ----- RESID 55 (S): -0.005 -0.194 -0.583 0.349 0.112 0.295 RESID 56 (W): 0.156 -0.344 -0.945 0.616 3.294 0.907 RESID 57 (Y): -1.127 -0.291 -0.653 1.941 0.574 -0.854 RESID 58 (D): 1.082 0.228 -0.140 0.467 -0.866 1.049 RESID 59 (I): 3.061 -0.013 0.367 0.289 0.369 0.804 RESID 60 (V): 2.076 -0.202 0.442 1.076 -0.210 -0.206 RESID 61 (E): 1.810 -0.366 -0.553 0.441 -1.217 0.114 RESID 62 (Q): 0.872 -0.474 -0.053 0.863 -0.796 0.468 RESID 63 (H): -4.260 -0.013 2.249 -1.911 1.613 -1.489 RESID 64 (N): 4.181 0.161 -1.973 0.342 0.031 0.175 RESID 65 (E): 2.369 -0.048 0.415 1.022 0.084 0.210 RESID 66 (I): 7.469 -0.496 0.690 2.043 -1.654 0.825 RESID 67 (S): 6.351 -0.069 -0.417 0.060 1.451 0.290 RESID 68 (D): 0.707 -0.077 0.668 0.378 -0.308 0.122 RESID 69 (E): -0.161 -0.133 0.354 1.855 0.606 0.480 RESID 70 (E): -0.430 -0.276 -0.820 0.192 -0.884 -0.483 RESID 71 (N): 2.090 -0.054 0.580 1.018 0.011 -0.285 RESID 72 (D): -0.975 -0.268 0.227 0.848 -0.403 0.649 RESID 73 (M): -2.669 0.209 2.235 -1.652 1.630 -0.656 RESID 74 (L): 2.083 -0.213 0.201 -0.650 -0.744 0.872 RESID 75 (D): -3.426 -0.182 0.079 0.460 0.167 -0.588 RESID 76 (L): -2.594 -0.207 0.921 -0.011 0.732 -0.591 RESID 77 (A): 0.322 -0.161 0.568 -0.847 -0.087 0.314 RESID 78 (F): -1.823 -0.225 -0.108 -0.076 -2.481 0.324 RESID 79 (G): 0.000 ----- 1.268 1.418 ----- 0.274 RESID 80 (L): -3.185 -0.686 0.269 2.095 -0.552 -0.392 RESID 81 (T): 5.446 0.534 1.147 -0.707 3.738 0.869 RESID 82 (D): 0.227 -0.080 0.113 0.416 0.019 0.062 RESID 83 (T): -0.477 0.137 -0.031 -3.056 -3.162 0.415 RESID 84 (S): 6.163 0.666 -0.578 4.301 0.800 -0.257 RESID 85 (R): -3.058 0.002 -0.211 -2.021 3.637 1.438 RESID 86 (L): -4.535 ----- ----- ----- ----- 0.508 RESID 89 (Q): ----- -0.342 -1.253 -0.442 0.571 ----- RESID 90 (I): -1.371 0.121 -0.736 -3.100 1.491 -0.600 RESID 91 (I): 9.566 -0.670 0.543 1.235 -1.037 0.254 RESID 92 (L): -0.827 -0.173 -2.396 -1.305 -1.734 0.234 RESID 93 (T): -0.047 -0.185 0.865 -0.153 1.707 -1.789 RESID 94 (K): -3.761 -0.316 -0.517 0.503 -0.489 0.022 RESID 95 (E): -1.789 -0.180 -1.482 0.604 -1.246 0.516 RESID 96 (L): -2.587 0.069 -2.023 -0.452 -0.873 0.182 RESID 97 (D): -3.965 -0.384 -1.821 0.888 0.805 -0.795 RESID 98 (G): 1.347 ----- -0.507 -0.730 ----- 0.704 RESID 99 (L): 0.726 ----- -2.341 2.259 -2.222 -0.292 RESID 100 (C): 0.438 0.368 -1.776 -2.867 16.922 -2.845 RESID 101 (V): 2.539 -0.244 -1.908 0.208 -0.622 0.234 RESID 102 (I): 5.805 0.258 -1.257 0.899 3.070 1.504 RESID 103 (L): 1.841 0.443 -1.093 -1.371 -0.003 0.021 RESID 104 (P): ----- -0.032 -0.623 -1.208 0.288 ----- RESID 105 (T): 2.768 -0.186 0.886 2.368 -0.546 0.726 RESID 106 (E): -0.325 0.196 0.512 -0.700 1.106 -0.164 RESID 107 (T): -0.597 -0.091 0.754 0.533 0.169 0.388 RESID 108 (R): 1.862 -0.440 0.467 0.547 -0.432 -0.051 RESID 109 (N): 0.089 -0.675 0.568 -0.167 -0.585 -0.261 RESID 110 (I): -4.115 -0.339 0.496 0.515 -2.404 -0.727 RESID 111 (S): -2.020 -0.463 -0.562 0.089 0.300 -0.241 RESID 112 (F): 0.863 -0.068 1.673 1.181 0.387 0.290 RESID 113 (V): 3.920 -0.049 0.453 0.286 0.308 -0.264 RESID 114 (K): 5.660 0.238 -0.281 -0.367 0.291 0.266 RESID 115 (N): 3.367 -0.292 -0.328 0.188 -1.032 0.004 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 93 Average Difference: -0.552 +/- 3.107 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 99 Average Difference: 0.078 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 98 Average Difference: 0.104 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 98 Average Difference: -0.126 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 2.338 ppm Count: 93 Average Difference: -0.254 +/- 2.337 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 93 Average Difference: -0.112 +/- 0.723 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.138 4.138 4.481 -0.343 RESID 2 (P): C 174.711 174.711 175.261 -0.550 RESID 2 (P): CA 61.918 61.918 62.845 -0.927 RESID 2 (P): CB 31.604 31.604 32.421 -0.817 RESID 3 (L): N 122.430 122.430 119.453 2.977 RESID 3 (L): HA 4.840 4.840 4.625 0.215 RESID 3 (L): C 176.954 176.954 174.968 1.986 RESID 3 (L): CA 53.697 53.697 54.157 -0.460 RESID 3 (L): CB 42.404 42.404 45.275 -2.871 RESID 3 (L): H 8.745 8.745 8.083 0.662 RESID 4 (I): N 125.237 125.237 122.725 2.512 RESID 4 (I): HA 4.465 4.465 4.318 0.147 RESID 4 (I): C 174.949 174.949 174.927 0.022 RESID 4 (I): CA 57.967 57.967 58.875 -0.908 RESID 4 (I): CB 38.795 38.795 39.053 -0.258 RESID 4 (I): H 8.824 8.824 8.020 0.804 RESID 5 (T): N 124.237 124.237 123.462 0.775 RESID 5 (T): HA 5.133 5.133 4.608 0.525 RESID 5 (T): C 172.705 172.705 173.513 -0.808 RESID 5 (T): CA 61.945 61.945 61.432 0.513 RESID 5 (T): CB 70.736 70.736 68.601 2.135 RESID 5 (T): H 8.802 8.802 8.054 0.748 RESID 6 (F): N 124.358 124.358 127.890 -3.532 RESID 6 (F): HA 5.244 5.244 5.377 -0.133 RESID 6 (F): C 176.172 176.172 175.470 0.702 RESID 6 (F): CA 56.309 56.309 56.825 -0.517 RESID 6 (F): CB 42.111 42.111 40.510 1.601 RESID 6 (F): H 9.239 9.239 8.084 1.155 RESID 7 (I): N 126.251 126.251 124.128 2.123 RESID 7 (I): HA 4.847 4.847 4.489 0.358 RESID 7 (I): C 176.608 176.608 175.916 0.692 RESID 7 (I): CA 60.317 60.317 60.916 -0.599 RESID 7 (I): CB 38.252 38.252 39.168 -0.916 RESID 7 (I): H 9.509 9.509 8.436 1.073 RESID 8 (S): N 124.211 124.211 119.932 4.279 RESID 8 (S): C 174.143 174.143 174.228 -0.085 RESID 8 (S): CA 59.506 59.506 56.021 3.485 RESID 8 (S): CB 62.938 62.938 63.671 -0.733 RESID 8 (S): H 8.880 8.880 8.576 0.304 RESID 9 (P): HA 4.326 4.326 4.555 -0.229 RESID 9 (P): C 176.530 176.530 176.352 0.178 RESID 9 (P): CA 65.685 65.685 64.811 0.874 RESID 9 (P): CB 31.920 31.920 31.959 -0.039 RESID 10 (D): N 113.865 113.865 116.804 -2.939 RESID 10 (D): HA 4.413 4.413 4.670 -0.257 RESID 10 (D): C 177.083 177.083 176.332 0.751 RESID 10 (D): CA 53.302 53.302 53.409 -0.107 RESID 10 (D): CB 39.571 39.571 40.884 -1.313 RESID 10 (D): H 7.667 7.667 8.171 -0.504 RESID 11 (G): N 109.808 109.808 107.757 2.051 RESID 11 (G): C 174.638 174.638 174.926 -0.288 RESID 11 (G): CA 44.844 44.844 45.193 -0.349 RESID 11 (G): H 8.538 8.538 7.588 0.950 RESID 12 (S): N 118.381 118.381 116.468 1.913 RESID 12 (S): HA 4.224 4.224 4.486 -0.262 RESID 12 (S): C 172.370 172.370 173.466 -1.096 RESID 12 (S): CA 59.344 59.344 58.939 0.405 RESID 12 (S): CB 63.909 63.909 63.689 0.220 RESID 12 (S): H 8.233 8.233 7.984 0.249 RESID 13 (R): N 119.429 119.429 118.391 1.038 RESID 13 (R): HA 5.322 5.322 5.033 0.289 RESID 13 (R): C 175.622 175.622 175.165 0.457 RESID 13 (R): CA 54.652 54.652 55.130 -0.478 RESID 13 (R): CB 33.616 33.616 33.127 0.489 RESID 13 (R): H 8.386 8.386 8.291 0.095 RESID 14 (K): N 122.872 122.872 124.209 -1.337 RESID 14 (K): HA 4.409 4.409 4.760 -0.351 RESID 14 (K): C 173.900 173.900 175.233 -1.333 RESID 14 (K): CA 55.236 55.236 54.693 0.543 RESID 14 (K): CB 37.200 37.200 35.019 2.181 RESID 14 (K): H 8.313 8.313 9.009 -0.696 RESID 15 (T): N 119.577 119.577 116.590 2.987 RESID 15 (T): HA 5.021 5.021 4.563 0.458 RESID 15 (T): C 173.125 173.125 173.247 -0.122 RESID 15 (T): CA 61.744 61.744 61.302 0.442 RESID 15 (T): CB 70.674 70.674 70.113 0.561 RESID 15 (T): H 8.058 8.058 8.559 -0.501 RESID 16 (Y): N 124.739 124.739 122.313 2.426 RESID 16 (Y): HA 4.793 4.793 4.880 -0.087 RESID 16 (Y): C 174.110 174.110 173.890 0.220 RESID 16 (Y): CA 56.177 56.177 55.763 0.414 RESID 16 (Y): CB 43.856 43.856 39.617 4.239 RESID 16 (Y): H 9.192 9.192 7.574 1.618 RESID 17 (E): N 120.492 120.492 122.608 -2.116 RESID 17 (E): HA 4.402 4.402 4.292 0.110 RESID 17 (E): C 175.431 175.431 175.969 -0.538 RESID 17 (E): CA 55.885 55.885 57.310 -1.425 RESID 17 (E): CB 30.772 30.772 29.981 0.791 RESID 17 (E): H 8.485 8.485 8.667 -0.182 RESID 18 (A): N 127.314 127.314 128.203 -0.889 RESID 18 (A): HA 4.289 4.289 4.654 -0.365 RESID 18 (A): C 176.561 176.561 176.327 0.234 RESID 18 (A): CA 50.368 50.368 51.602 -1.234 RESID 18 (A): CB 22.174 22.174 21.092 1.082 RESID 18 (A): H 8.394 8.394 8.301 0.093 RESID 19 (Y): N 118.845 118.845 119.062 -0.217 RESID 19 (Y): HA 4.698 4.698 4.639 0.059 RESID 19 (Y): C 175.697 175.697 174.907 0.790 RESID 19 (Y): CA 55.217 55.217 57.332 -2.115 RESID 19 (Y): CB 38.407 38.407 42.188 -3.781 RESID 19 (Y): H 8.588 8.588 8.736 -0.148 RESID 20 (D): N 121.106 121.106 118.610 2.496 RESID 20 (D): HA 4.176 4.176 4.723 -0.547 RESID 20 (D): C 176.460 176.460 175.960 0.500 RESID 20 (D): CA 55.993 55.993 54.126 1.867 RESID 20 (D): CB 41.290 41.290 41.192 0.098 RESID 20 (D): H 8.280 8.280 8.495 -0.215 RESID 21 (G): N 115.001 115.001 111.373 3.628 RESID 21 (G): C 173.948 173.948 173.894 0.054 RESID 21 (G): CA 45.288 45.288 45.846 -0.558 RESID 21 (G): H 9.011 9.011 8.371 0.640 RESID 22 (E): N 121.980 121.980 120.258 1.722 RESID 22 (E): HA 4.517 4.517 4.484 0.033 RESID 22 (E): C 175.114 175.114 175.994 -0.880 RESID 22 (E): CA 55.077 55.077 54.948 0.129 RESID 22 (E): CB 30.747 30.747 30.739 0.008 RESID 22 (E): H 7.856 7.856 7.807 0.049 RESID 23 (T): N 110.390 110.390 119.707 -9.317 RESID 23 (T): HA 5.382 5.382 4.303 1.079 RESID 23 (T): C 176.857 176.857 175.833 1.024 RESID 23 (T): CA 60.549 60.549 62.415 -1.866 RESID 23 (T): CB 72.554 72.554 70.110 2.444 RESID 23 (T): H 8.234 8.234 8.463 -0.229 RESID 24 (L): N 120.243 120.243 125.311 -5.068 RESID 24 (L): HA 4.022 4.022 3.978 0.044 RESID 24 (L): C 178.102 178.102 178.412 -0.310 RESID 24 (L): CA 58.076 58.076 57.834 0.242 RESID 24 (L): CB 41.982 41.982 41.821 0.161 RESID 24 (L): H 8.410 8.410 8.904 -0.494 RESID 25 (L): N 116.005 116.005 119.254 -3.249 RESID 25 (L): HA 3.772 3.772 3.851 -0.079 RESID 25 (L): C 176.517 176.517 178.792 -2.275 RESID 25 (L): CA 57.593 57.593 58.426 -0.833 RESID 25 (L): CB 42.559 42.559 41.776 0.782 RESID 25 (L): H 6.645 6.645 7.485 -0.840 RESID 26 (S): N 115.141 115.141 114.280 0.861 RESID 26 (S): HA 4.061 4.061 4.186 -0.125 RESID 26 (S): C 177.287 177.287 176.479 0.808 RESID 26 (S): CA 61.413 61.413 60.639 0.774 RESID 26 (S): CB 62.377 62.377 62.634 -0.257 RESID 26 (S): H 7.847 7.847 7.741 0.106 RESID 27 (L): N 122.244 122.244 123.590 -1.346 RESID 27 (L): HA 3.837 3.837 4.320 -0.483 RESID 27 (L): C 179.116 179.116 178.089 1.027 RESID 27 (L): CA 58.435 58.435 57.070 1.365 RESID 27 (L): CB 41.586 41.586 41.429 0.157 RESID 27 (L): H 7.869 7.869 7.411 0.458 RESID 28 (A): N 120.875 120.875 121.389 -0.514 RESID 28 (A): HA 3.278 3.278 3.758 -0.480 RESID 28 (A): C 179.545 179.545 179.131 0.414 RESID 28 (A): CA 54.696 54.696 54.961 -0.265 RESID 28 (A): CB 18.423 18.423 17.777 0.646 RESID 28 (A): H 8.002 8.002 7.596 0.406 RESID 29 (H): N 117.818 117.818 116.404 1.414 RESID 29 (H): HA 4.538 4.538 4.185 0.353 RESID 29 (H): C 178.985 178.985 177.344 1.641 RESID 29 (H): CA 57.620 57.620 58.373 -0.753 RESID 29 (H): CB 28.961 28.961 29.402 -0.441 RESID 29 (H): H 8.587 8.587 7.997 0.590 RESID 30 (R): N 118.408 118.408 116.794 1.614 RESID 30 (R): HA 4.111 4.111 3.866 0.245 RESID 30 (R): C 176.361 176.361 177.042 -0.681 RESID 30 (R): CA 58.818 58.818 57.286 1.532 RESID 30 (R): CB 30.001 30.001 30.304 -0.303 RESID 30 (R): H 8.264 8.264 7.876 0.388 RESID 31 (N): N 114.401 114.401 115.729 -1.328 RESID 31 (N): HA 4.578 4.578 4.797 -0.219 RESID 31 (N): C 172.703 172.703 174.991 -2.288 RESID 31 (N): CA 53.405 53.405 53.257 0.148 RESID 31 (N): CB 40.339 40.339 38.753 1.586 RESID 31 (N): H 6.906 6.906 7.434 -0.528 RESID 32 (N): N 114.697 114.697 114.106 0.591 RESID 32 (N): HA 4.232 4.232 4.276 -0.044 RESID 32 (N): C 174.118 174.118 174.147 -0.029 RESID 32 (N): CA 54.845 54.845 54.440 0.405 RESID 32 (N): CB 36.966 36.966 36.341 0.625 RESID 32 (N): H 7.637 7.637 7.921 -0.284 RESID 33 (V): N 119.649 119.649 119.042 0.607 RESID 33 (V): HA 3.508 3.508 4.197 -0.689 RESID 33 (V): C 176.639 176.639 174.996 1.643 RESID 33 (V): CA 62.163 62.163 61.189 0.974 RESID 33 (V): CB 31.566 31.566 33.017 -1.451 RESID 33 (V): H 8.003 8.003 7.281 0.722 RESID 34 (D): N 128.347 128.347 125.680 2.667 RESID 34 (D): HA 4.381 4.381 4.707 -0.326 RESID 34 (D): C 172.933 172.933 174.825 -1.892 RESID 34 (D): CA 54.311 54.311 53.334 0.977 RESID 34 (D): CB 39.063 39.063 40.699 -1.635 RESID 34 (D): H 8.469 8.469 8.453 0.016 RESID 35 (L): N 127.456 127.456 124.386 3.070 RESID 35 (L): HA 4.391 4.391 4.536 -0.145 RESID 35 (L): C 174.747 174.747 175.995 -1.248 RESID 35 (L): CA 54.105 54.105 54.397 -0.292 RESID 35 (L): H 7.864 7.864 8.495 -0.631 RESID 49 (H): HA 4.857 4.857 4.503 0.354 RESID 49 (H): C 173.176 173.176 174.813 -1.637 RESID 49 (H): CA 55.342 55.342 56.783 -1.441 RESID 49 (H): CB 29.958 29.958 30.174 -0.216 RESID 50 (V): N 119.554 119.554 115.899 3.655 RESID 50 (V): HA 4.327 4.327 4.647 -0.320 RESID 50 (V): C 172.122 172.122 174.375 -2.253 RESID 50 (V): CA 59.245 59.245 59.767 -0.522 RESID 50 (V): CB 35.976 35.976 35.423 0.553 RESID 50 (V): H 9.210 9.210 8.039 1.171 RESID 51 (I): N 121.739 121.739 122.326 -0.587 RESID 51 (I): HA 4.021 4.021 4.495 -0.474 RESID 51 (I): C 175.868 175.868 173.890 1.978 RESID 51 (I): CA 61.108 61.108 60.599 0.509 RESID 51 (I): CB 39.340 39.340 38.685 0.655 RESID 51 (I): H 8.279 8.279 8.365 -0.086 RESID 52 (I): N 126.048 126.048 123.586 2.462 RESID 52 (I): HA 4.027 4.027 4.622 -0.595 RESID 52 (I): C 176.343 176.343 174.726 1.617 RESID 52 (I): CA 58.856 58.856 58.096 0.760 RESID 52 (I): CB 35.576 35.576 40.649 -5.073 RESID 52 (I): H 8.454 8.454 7.883 0.571 RESID 53 (D): N 127.679 127.679 118.142 9.537 RESID 53 (D): C 176.811 176.811 176.752 0.059 RESID 53 (D): CA 54.125 54.125 52.878 1.247 RESID 53 (D): CB 44.609 44.609 40.280 4.329 RESID 53 (D): H 7.698 7.698 8.450 -0.752 RESID 54 (P): HA 4.188 4.188 4.374 -0.186 RESID 54 (P): C 178.175 178.175 178.369 -0.194 RESID 54 (P): CA 66.346 66.346 64.838 1.508 RESID 54 (P): CB 32.210 32.210 32.086 0.124 RESID 55 (S): N 113.470 113.470 113.586 -0.116 RESID 55 (S): HA 4.282 4.282 4.526 -0.244 RESID 55 (S): C 174.884 174.884 175.760 -0.876 RESID 55 (S): CA 61.090 61.090 60.411 0.679 RESID 55 (S): CB 62.971 62.971 63.164 -0.193 RESID 55 (S): H 8.853 8.853 8.279 0.574 RESID 56 (W): N 120.568 120.568 121.599 -1.031 RESID 56 (W): HA 4.467 4.467 4.632 -0.165 RESID 56 (W): C 176.386 176.386 177.029 -0.643 RESID 56 (W): CA 58.465 58.465 57.834 0.631 RESID 56 (W): CB 33.371 33.371 31.318 2.053 RESID 56 (W): H 8.656 8.656 7.948 0.708 RESID 57 (Y): N 121.686 121.686 121.876 -0.190 RESID 57 (Y): HA 3.716 3.716 3.990 -0.274 RESID 57 (Y): C 176.621 176.621 176.959 -0.338 RESID 57 (Y): CA 64.137 64.137 62.664 1.473 RESID 57 (Y): CB 38.967 38.967 38.307 0.660 RESID 57 (Y): H 7.329 7.329 8.077 -0.748 RESID 58 (D): N 119.983 119.983 118.205 1.778 RESID 58 (D): HA 4.390 4.390 4.291 0.099 RESID 58 (D): C 178.509 178.509 178.377 0.132 RESID 58 (D): CA 57.914 57.914 56.971 0.943 RESID 58 (D): CB 39.741 39.741 40.590 -0.849 RESID 58 (D): H 9.033 9.033 8.364 0.669 RESID 59 (I): N 122.534 122.534 119.840 2.694 RESID 59 (I): HA 3.809 3.809 3.761 0.048 RESID 59 (I): C 178.418 178.418 177.825 0.593 RESID 59 (I): CA 64.650 64.650 63.267 1.383 RESID 59 (I): CB 38.514 38.514 37.248 1.266 RESID 59 (I): H 7.894 7.894 7.536 0.358 RESID 60 (V): N 118.811 118.811 116.847 1.964 RESID 60 (V): HA 3.459 3.459 3.804 -0.345 RESID 60 (V): C 178.294 178.294 178.173 0.121 RESID 60 (V): CA 67.819 67.819 65.838 1.981 RESID 60 (V): CB 31.268 31.268 31.341 -0.073 RESID 60 (V): H 8.265 8.265 8.321 -0.056 RESID 61 (E): N 121.332 121.332 119.483 1.849 RESID 61 (E): HA 3.625 3.625 3.906 -0.281 RESID 61 (E): C 177.407 177.407 177.317 0.090 RESID 61 (E): CA 59.055 59.055 58.461 0.595 RESID 61 (E): CB 28.425 28.425 29.443 -1.018 RESID 61 (E): H 8.036 8.036 8.205 -0.169 RESID 62 (Q): N 117.653 117.653 115.872 1.781 RESID 62 (Q): HA 3.734 3.734 4.174 -0.440 RESID 62 (Q): C 177.586 177.586 177.633 -0.047 RESID 62 (Q): CA 58.476 58.476 57.803 0.673 RESID 62 (Q): CB 28.100 28.100 28.733 -0.633 RESID 62 (Q): H 7.912 7.912 7.313 0.599 RESID 63 (H): N 113.347 113.347 118.962 -5.615 RESID 63 (H): HA 4.438 4.438 4.407 0.031 RESID 63 (H): C 177.626 177.626 174.792 2.834 RESID 63 (H): CA 56.824 56.824 57.571 -0.747 RESID 63 (H): CB 31.805 31.805 30.648 1.157 RESID 63 (H): H 6.929 6.929 8.215 -1.286 RESID 64 (N): N 121.506 121.506 117.667 3.839 RESID 64 (N): HA 5.081 5.081 4.736 0.345 RESID 64 (N): C 172.577 172.577 173.776 -1.199 RESID 64 (N): CA 52.317 52.317 52.570 -0.253 RESID 64 (N): CB 40.113 40.113 40.769 -0.656 RESID 64 (N): H 7.875 7.875 7.619 0.256 RESID 65 (E): N 126.101 126.101 123.312 2.789 RESID 65 (E): HA 4.132 4.132 4.404 -0.272 RESID 65 (E): C 176.297 176.297 175.898 0.399 RESID 65 (E): CA 57.575 57.575 55.810 1.765 RESID 65 (E): CB 30.195 30.195 30.748 -0.553 RESID 65 (E): H 8.791 8.791 8.407 0.384 RESID 66 (I): N 125.274 125.274 118.622 6.652 RESID 66 (I): HA 3.995 3.995 4.393 -0.398 RESID 66 (I): C 176.257 176.257 175.459 0.798 RESID 66 (I): CA 62.046 62.046 60.145 1.901 RESID 66 (I): CB 37.899 37.899 39.661 -1.762 RESID 66 (I): H 8.973 8.973 8.045 0.928 RESID 67 (S): N 125.487 125.487 120.955 4.532 RESID 67 (S): HA 4.439 4.439 4.586 -0.147 RESID 67 (S): C 174.736 174.736 175.059 -0.323 RESID 67 (S): CA 58.127 58.127 57.548 0.579 RESID 67 (S): CB 66.057 66.057 64.440 1.617 RESID 67 (S): H 8.585 8.585 8.488 0.097 RESID 68 (D): N 122.043 122.043 121.317 0.726 RESID 68 (D): HA 4.309 4.309 4.417 -0.108 RESID 68 (D): C 178.298 178.298 177.979 0.319 RESID 68 (D): CA 57.596 57.596 57.518 0.078 RESID 68 (D): CB 40.548 40.548 40.496 0.052 RESID 68 (D): H 8.929 8.929 8.798 0.131 RESID 69 (E): N 118.225 118.225 118.602 -0.377 RESID 69 (E): HA 3.960 3.960 4.112 -0.152 RESID 69 (E): C 178.938 178.938 178.586 0.352 RESID 69 (E): CA 60.728 60.728 58.969 1.759 RESID 69 (E): CB 29.492 29.492 29.329 0.163 RESID 69 (E): H 8.852 8.852 8.349 0.503 RESID 70 (E): N 121.051 121.051 120.756 0.295 RESID 70 (E): HA 3.820 3.820 4.017 -0.197 RESID 70 (E): C 177.857 177.857 178.540 -0.683 RESID 70 (E): CA 59.443 59.443 59.518 -0.075 RESID 70 (E): CB 28.344 28.344 29.324 -0.980 RESID 70 (E): H 7.923 7.923 8.318 -0.395 RESID 71 (N): N 118.461 118.461 117.053 1.408 RESID 71 (N): HA 4.360 4.360 4.391 -0.031 RESID 71 (N): C 177.621 177.621 177.236 0.385 RESID 71 (N): CA 56.919 56.919 55.812 1.107 RESID 71 (N): CB 38.688 38.688 38.675 0.013 RESID 71 (N): H 7.988 7.988 8.304 -0.316 RESID 72 (D): N 118.807 118.807 120.913 -2.106 RESID 72 (D): HA 4.249 4.249 4.423 -0.174 RESID 72 (D): C 178.772 178.772 177.992 0.780 RESID 72 (D): CA 57.507 57.507 57.107 0.400 RESID 72 (D): CB 40.932 40.932 40.992 -0.061 RESID 72 (D): H 8.129 8.129 7.418 0.711 RESID 73 (M): N 117.610 117.610 118.757 -1.147 RESID 73 (M): HA 4.415 4.415 4.082 0.333 RESID 73 (M): C 180.694 180.694 178.046 2.648 RESID 73 (M): CA 56.144 56.144 57.545 -1.401 RESID 73 (M): CB 34.126 34.126 32.549 1.577 RESID 73 (M): H 7.523 7.523 7.985 -0.462 RESID 74 (L): N 123.258 123.258 117.222 6.036 RESID 74 (L): HA 3.768 3.768 3.974 -0.206 RESID 74 (L): C 178.471 178.471 178.723 -0.252 RESID 74 (L): CA 57.865 57.865 57.296 0.569 RESID 74 (L): CB 41.013 41.013 42.121 -1.108 RESID 74 (L): H 8.850 8.850 7.856 0.994 RESID 75 (D): N 115.491 115.491 119.375 -3.884 RESID 75 (D): HA 4.320 4.320 4.500 -0.180 RESID 75 (D): C 177.521 177.521 177.057 0.464 RESID 75 (D): CA 57.000 57.000 56.376 0.624 RESID 75 (D): CB 41.163 41.163 41.480 -0.317 RESID 75 (D): H 7.439 7.439 7.966 -0.527 RESID 76 (L): N 116.660 116.660 119.144 -2.484 RESID 76 (L): HA 4.280 4.280 3.844 0.436 RESID 76 (L): C 177.224 177.224 175.355 1.869 RESID 76 (L): CA 54.067 54.067 53.597 0.470 RESID 76 (L): CB 42.211 42.211 40.911 1.300 RESID 76 (L): H 7.039 7.039 7.145 -0.106 RESID 77 (A): N 123.914 123.914 123.078 0.836 RESID 77 (A): HA 4.074 4.074 3.971 0.103 RESID 77 (A): C 177.216 177.216 176.678 0.538 RESID 77 (A): CA 52.304 52.304 52.197 0.107 RESID 77 (A): CB 18.204 18.204 18.328 -0.124 RESID 77 (A): H 7.736 7.736 6.792 0.944 RESID 78 (F): N 122.688 122.688 123.076 -0.388 RESID 78 (F): HA 4.415 4.415 4.601 -0.186 RESID 78 (F): C 176.460 176.460 177.001 -0.541 RESID 78 (F): CA 57.752 57.752 56.674 1.078 RESID 78 (F): CB 39.221 39.221 39.476 -0.255 RESID 78 (F): H 8.310 8.310 7.673 0.637 RESID 79 (G): N 112.822 112.822 113.259 -0.437 RESID 79 (G): C 174.510 174.510 173.790 0.720 RESID 79 (G): CA 46.279 46.279 45.082 1.197 RESID 79 (G): H 8.383 8.383 8.906 -0.523 RESID 80 (L): N 118.988 118.988 123.177 -4.189 RESID 80 (L): HA 3.754 3.754 4.365 -0.611 RESID 80 (L): C 176.528 176.528 176.401 0.127 RESID 80 (L): CA 56.497 56.497 54.832 1.665 RESID 80 (L): CB 42.808 42.808 42.904 -0.096 RESID 80 (L): H 6.978 6.978 7.866 -0.888 RESID 81 (T): N 118.057 118.057 113.594 4.463 RESID 81 (T): HA 4.857 4.857 4.401 0.456 RESID 81 (T): C 175.739 175.739 174.899 0.840 RESID 81 (T): CA 60.194 60.194 60.405 -0.211 RESID 81 (T): CB 73.868 73.868 70.022 3.845 RESID 81 (T): H 9.176 9.176 8.019 1.157 RESID 82 (D): N 118.080 118.080 118.618 -0.538 RESID 82 (D): HA 4.379 4.379 4.390 -0.011 RESID 82 (D): C 176.700 176.700 176.296 0.404 RESID 82 (D): CA 55.835 55.835 55.506 0.329 RESID 82 (D): CB 40.675 40.675 40.454 0.221 RESID 82 (D): H 8.679 8.679 8.647 0.032 RESID 83 (T): N 107.059 107.059 110.953 -3.894 RESID 83 (T): HA 4.253 4.253 4.218 0.035 RESID 83 (T): C 174.494 174.494 174.664 -0.170 RESID 83 (T): CA 59.749 59.749 63.070 -3.321 RESID 83 (T): CB 66.801 66.801 70.127 -3.326 RESID 83 (T): H 7.893 7.893 7.618 0.275 RESID 84 (S): N 121.526 121.526 116.650 4.876 RESID 84 (S): HA 5.080 5.080 4.654 0.426 RESID 84 (S): C 173.561 173.561 173.952 -0.391 RESID 84 (S): CA 61.844 61.844 57.715 4.129 RESID 84 (S): CB 64.933 64.933 64.737 0.196 RESID 84 (S): H 6.993 6.993 7.347 -0.354 RESID 85 (R): N 118.632 118.632 120.227 -1.595 RESID 85 (R): HA 4.809 4.809 4.733 0.076 RESID 85 (R): C 175.213 175.213 175.844 -0.631 RESID 85 (R): CA 52.209 52.209 54.359 -2.150 RESID 85 (R): CB 35.685 35.685 31.898 3.787 RESID 85 (R): H 9.358 9.358 7.945 1.413 RESID 86 (L): N 120.203 120.203 121.443 -1.240 RESID 86 (L): H 9.122 9.122 8.365 0.757 RESID 89 (Q): HA 4.188 4.188 4.420 -0.232 RESID 89 (Q): C 173.992 173.992 175.757 -1.765 RESID 89 (Q): CA 53.850 53.850 55.909 -2.059 RESID 89 (Q): CB 29.721 29.721 30.871 -1.150 RESID 90 (I): N 117.060 117.060 118.874 -1.814 RESID 90 (I): HA 3.787 3.787 3.803 -0.016 RESID 90 (I): C 173.762 173.762 174.706 -0.944 RESID 90 (I): CA 58.765 58.765 61.847 -3.082 RESID 90 (I): CB 37.268 37.268 35.710 1.558 RESID 90 (I): H 6.736 6.736 8.276 -1.540 RESID 91 (I): N 128.173 128.173 119.180 8.993 RESID 91 (I): HA 3.895 3.895 4.607 -0.712 RESID 91 (I): C 175.955 175.955 175.773 0.182 RESID 91 (I): CA 60.160 60.160 58.981 1.179 RESID 91 (I): CB 37.104 37.104 37.989 -0.885 RESID 91 (I): H 8.157 8.157 7.854 0.303 RESID 92 (L): N 127.403 127.403 124.131 3.272 RESID 92 (L): HA 4.105 4.105 4.488 -0.383 RESID 92 (L): C 174.391 174.391 176.211 -1.820 RESID 92 (L): CA 54.805 54.805 55.278 -0.473 RESID 92 (L): CB 40.594 40.594 42.460 -1.866 RESID 92 (L): H 8.979 8.979 8.571 0.408 RESID 93 (T): N 110.385 110.385 109.797 0.588 RESID 93 (T): HA 4.760 4.760 5.070 -0.310 RESID 93 (T): C 176.119 176.119 175.342 0.777 RESID 93 (T): CA 59.059 59.059 59.047 0.011 RESID 93 (T): CB 72.517 72.517 71.225 1.292 RESID 93 (T): H 6.270 6.270 8.181 -1.911 RESID 94 (K): N 120.484 120.484 123.197 -2.713 RESID 94 (K): HA 3.684 3.684 4.075 -0.391 RESID 94 (K): C 177.634 177.634 177.772 -0.138 RESID 94 (K): CA 59.586 59.586 58.857 0.729 RESID 94 (K): CB 31.690 31.690 31.860 -0.170 RESID 94 (K): H 9.071 9.071 8.919 0.152 RESID 95 (E): N 118.365 118.365 119.838 -1.473 RESID 95 (E): HA 3.960 3.960 4.123 -0.163 RESID 95 (E): C 176.639 176.639 177.772 -1.133 RESID 95 (E): CA 59.480 59.480 58.590 0.890 RESID 95 (E): CB 28.224 28.224 29.211 -0.987 RESID 95 (E): H 8.422 8.422 8.130 0.292 RESID 96 (L): N 116.407 116.407 119.428 -3.021 RESID 96 (L): HA 4.453 4.453 4.375 0.078 RESID 96 (L): C 174.106 174.106 176.162 -2.056 RESID 96 (L): CA 53.499 53.499 54.034 -0.535 RESID 96 (L): CB 40.899 40.899 41.412 -0.513 RESID 96 (L): H 7.727 7.727 7.441 0.286 RESID 97 (D): N 116.722 116.722 120.262 -3.540 RESID 97 (D): HA 4.012 4.012 4.422 -0.410 RESID 97 (D): C 175.803 175.803 177.835 -2.032 RESID 97 (D): CA 56.511 56.511 54.831 1.680 RESID 97 (D): CB 41.691 41.691 40.153 1.538 RESID 97 (D): H 7.046 7.046 7.855 -0.809 RESID 98 (G): N 117.545 117.545 112.332 5.213 RESID 98 (G): C 173.481 173.481 173.598 -0.117 RESID 98 (G): CA 44.602 44.602 45.235 -0.633 RESID 98 (G): H 8.957 8.957 8.336 0.621 RESID 99 (L): N 122.555 122.555 122.316 0.239 RESID 99 (L): C 173.036 173.036 175.827 -2.791 RESID 99 (L): CA 55.737 55.737 53.842 1.895 RESID 99 (L): CB 42.087 42.087 43.849 -1.762 RESID 99 (L): H 7.239 7.239 7.800 -0.561 RESID 100 (C): N 121.421 121.421 120.231 1.190 RESID 100 (C): HA 5.219 5.219 5.005 0.214 RESID 100 (C): C 172.184 172.184 174.199 -2.015 RESID 100 (C): CA 54.042 54.042 57.090 -3.049 RESID 100 (C): CB 45.330 45.330 28.561 16.769 RESID 100 (C): H 5.355 5.355 8.264 -2.909 RESID 101 (V): N 121.510 121.510 118.957 2.553 RESID 101 (V): HA 4.435 4.435 4.696 -0.261 RESID 101 (V): C 172.314 172.314 174.507 -2.193 RESID 101 (V): CA 59.936 59.936 59.475 0.461 RESID 101 (V): CB 34.396 34.396 35.227 -0.831 RESID 101 (V): H 8.691 8.691 8.120 0.571 RESID 102 (I): N 126.427 126.427 120.938 5.489 RESID 102 (I): HA 4.505 4.505 4.301 0.204 RESID 102 (I): C 175.584 175.584 176.952 -1.368 RESID 102 (I): CA 60.603 60.603 59.536 1.067 RESID 102 (I): CB 40.383 40.383 37.117 3.266 RESID 102 (I): H 9.582 9.582 8.145 1.437 RESID 103 (L): N 127.589 127.589 126.324 1.265 RESID 103 (L): HA 4.665 4.665 4.758 -0.093 RESID 103 (L): C 174.725 174.725 176.124 -1.399 RESID 103 (L): CA 52.048 52.048 53.966 -1.918 RESID 103 (L): CB 40.970 40.970 41.529 -0.558 RESID 103 (L): H 8.321 8.321 7.816 0.505 RESID 104 (P): HA 4.306 4.306 4.447 -0.141 RESID 104 (P): C 176.389 176.389 176.639 -0.250 RESID 104 (P): CA 62.963 62.963 64.433 -1.470 RESID 104 (P): CB 32.265 32.265 32.075 0.190 RESID 105 (T): N 113.257 113.257 110.035 3.222 RESID 105 (T): HA 4.139 4.139 4.392 -0.253 RESID 105 (T): C 174.080 174.080 172.708 1.372 RESID 105 (T): CA 62.593 62.593 60.775 1.818 RESID 105 (T): CB 69.871 69.871 70.385 -0.514 RESID 105 (T): H 8.108 8.108 7.411 0.697 RESID 106 (E): N 122.035 122.035 125.239 -3.204 RESID 106 (E): HA 4.352 4.352 4.180 0.172 RESID 106 (E): C 176.012 176.012 175.920 0.092 RESID 106 (E): CA 56.393 56.393 56.874 -0.481 RESID 106 (E): CB 31.113 31.113 30.137 0.976 RESID 106 (E): H 8.291 8.291 8.523 -0.232 RESID 107 (T): N 115.185 115.185 117.968 -2.783 RESID 107 (T): HA 4.240 4.240 4.373 -0.133 RESID 107 (T): C 174.345 174.345 172.719 1.626 RESID 107 (T): CA 61.839 61.839 62.271 -0.432 RESID 107 (T): CB 70.027 70.027 69.143 0.884 RESID 107 (T): H 8.308 8.308 8.424 -0.116 RESID 108 (R): N 122.789 122.789 124.848 -2.059 RESID 108 (R): HA 4.133 4.133 4.506 -0.373 RESID 108 (R): C 175.543 175.543 174.324 1.219 RESID 108 (R): CA 56.088 56.088 56.324 -0.236 RESID 108 (R): CB 30.906 30.906 32.786 -1.880 RESID 108 (R): H 8.289 8.289 8.402 -0.113 RESID 109 (N): N 120.177 120.177 119.610 0.567 RESID 109 (N): HA 4.579 4.579 5.223 -0.644 RESID 109 (N): C 175.106 175.106 174.010 1.096 RESID 109 (N): CA 53.134 53.134 53.343 -0.209 RESID 109 (N): CB 38.735 38.735 40.683 -1.948 RESID 109 (N): H 8.365 8.365 8.779 -0.414 RESID 110 (I): N 120.936 120.936 118.373 2.563 RESID 110 (I): HA 4.070 4.070 4.319 -0.249 RESID 110 (I): C 175.914 175.914 174.141 1.773 RESID 110 (I): CA 61.340 61.340 60.809 0.531 RESID 110 (I): CB 38.861 38.861 40.273 -1.412 RESID 110 (I): H 7.983 7.983 8.450 -0.467 RESID 111 (S): N 118.751 118.751 118.586 0.165 RESID 111 (S): HA 4.340 4.340 4.126 0.214 RESID 111 (S): C 173.977 173.977 172.981 0.996 RESID 111 (S): CA 58.315 58.315 59.065 -0.750 RESID 111 (S): CB 63.845 63.845 62.615 1.230 RESID 111 (S): H 8.176 8.176 8.515 -0.339 RESID 112 (F): N 122.536 122.536 118.349 4.187 RESID 112 (F): HA 4.555 4.555 4.783 -0.228 RESID 112 (F): C 175.282 175.282 175.624 -0.342 RESID 112 (F): CA 57.743 57.743 56.992 0.751 RESID 112 (F): CB 39.708 39.708 39.651 0.057 RESID 112 (F): H 8.118 8.118 8.063 0.055 RESID 113 (V): N 122.561 122.561 119.901 2.660 RESID 113 (V): HA 3.922 3.922 4.192 -0.270 RESID 113 (V): C 175.447 175.447 176.099 -0.652 RESID 113 (V): CA 62.237 62.237 62.803 -0.566 RESID 113 (V): CB 32.899 32.899 32.019 0.880 RESID 113 (V): H 7.907 7.907 7.905 0.002 RESID 114 (K): N 125.629 125.629 120.021 5.608 RESID 114 (K): HA 4.208 4.208 4.659 -0.451 RESID 114 (K): C 176.039 176.039 175.502 0.537 RESID 114 (K): CA 56.316 56.316 55.318 0.998 RESID 114 (K): CB 33.152 33.152 34.934 -1.782 RESID 114 (K): H 8.283 8.283 7.780 0.503 RESID 115 (N): N 121.240 121.240 117.669 3.571 RESID 115 (N): HA 4.672 4.672 4.930 -0.258 RESID 115 (N): C 174.230 174.230 174.597 -0.367 RESID 115 (N): CA 53.356 53.356 52.871 0.485 RESID 115 (N): CB 39.079 39.079 40.816 -1.737 RESID 115 (N): H 8.452 8.452 8.538 -0.086 N HA C CA CB H RESID 3 (L): 2.977 0.215 1.986 -0.460 -2.871 0.662 RESID 4 (I): 2.512 0.147 0.022 -0.908 -0.258 0.804 RESID 5 (T): 0.775 0.525 -0.808 0.513 2.135 0.748 RESID 6 (F): -3.532 -0.133 0.702 -0.517 1.601 1.155 RESID 7 (I): 2.123 0.358 0.692 -0.599 -0.916 1.073 RESID 8 (S): 4.279 ----- -0.085 3.485 -0.733 0.304 RESID 9 (P): ----- -0.229 0.178 0.874 -0.039 ----- RESID 10 (D): -2.939 -0.257 0.751 -0.107 -1.313 -0.504 RESID 11 (G): 2.051 ----- -0.288 -0.349 ----- 0.950 RESID 12 (S): 1.913 -0.262 -1.096 0.405 0.220 0.249 RESID 13 (R): 1.038 0.289 0.457 -0.478 0.489 0.095 RESID 14 (K): -1.337 -0.351 -1.333 0.543 2.181 -0.696 RESID 15 (T): 2.987 0.458 -0.122 0.442 0.561 -0.501 RESID 16 (Y): 2.426 -0.087 0.220 0.414 4.239 1.618 RESID 17 (E): -2.116 0.110 -0.538 -1.425 0.791 -0.182 RESID 18 (A): -0.889 -0.365 0.234 -1.234 1.082 0.093 RESID 19 (Y): -0.217 0.059 0.790 -2.115 -3.781 -0.148 RESID 20 (D): 2.496 -0.547 0.500 1.867 0.098 -0.215 RESID 21 (G): 3.628 ----- 0.054 -0.558 ----- 0.640 RESID 22 (E): 1.722 0.033 -0.880 0.129 0.008 0.049 RESID 23 (T): -9.317 1.079 1.024 -1.866 2.444 -0.229 RESID 24 (L): -5.068 0.044 -0.310 0.242 0.161 -0.494 RESID 25 (L): -3.249 -0.079 -2.275 -0.833 0.782 -0.840 RESID 26 (S): 0.861 -0.125 0.808 0.774 -0.257 0.106 RESID 27 (L): -1.346 -0.483 1.027 1.365 0.157 0.458 RESID 28 (A): -0.514 -0.480 0.414 -0.265 0.646 0.406 RESID 29 (H): 1.414 0.353 1.641 -0.753 -0.441 0.590 RESID 30 (R): 1.614 0.245 -0.681 1.532 -0.303 0.388 RESID 31 (N): -1.328 -0.219 -2.288 0.148 1.586 -0.528 RESID 32 (N): 0.591 -0.044 -0.029 0.405 0.625 -0.284 RESID 33 (V): 0.607 -0.689 1.643 0.974 -1.451 0.722 RESID 34 (D): 2.667 -0.326 -1.892 0.977 -1.635 0.016 RESID 35 (L): 3.070 -0.145 -1.248 -0.292 ----- -0.631 RESID 49 (H): ----- 0.354 -1.637 -1.441 -0.216 ----- RESID 50 (V): 3.655 -0.320 -2.253 -0.522 0.553 1.171 RESID 51 (I): -0.587 -0.474 1.978 0.509 0.655 -0.086 RESID 52 (I): 2.462 -0.595 1.617 0.760 -5.073 0.571 RESID 53 (D): 9.537 ----- 0.059 1.247 4.329 -0.752 RESID 54 (P): ----- -0.186 -0.194 1.508 0.124 ----- RESID 55 (S): -0.116 -0.244 -0.876 0.679 -0.193 0.574 RESID 56 (W): -1.031 -0.165 -0.643 0.631 2.053 0.708 RESID 57 (Y): -0.190 -0.274 -0.338 1.473 0.660 -0.748 RESID 58 (D): 1.778 0.099 0.132 0.943 -0.849 0.669 RESID 59 (I): 2.694 0.048 0.593 1.383 1.266 0.358 RESID 60 (V): 1.964 -0.345 0.121 1.981 -0.073 -0.056 RESID 61 (E): 1.849 -0.281 0.090 0.595 -1.018 -0.169 RESID 62 (Q): 1.781 -0.440 -0.047 0.673 -0.633 0.599 RESID 63 (H): -5.615 0.031 2.834 -0.747 1.157 -1.286 RESID 64 (N): 3.839 0.345 -1.199 -0.253 -0.656 0.256 RESID 65 (E): 2.789 -0.272 0.399 1.765 -0.553 0.384 RESID 66 (I): 6.652 -0.398 0.798 1.901 -1.762 0.928 RESID 67 (S): 4.532 -0.147 -0.323 0.579 1.617 0.097 RESID 68 (D): 0.726 -0.108 0.319 0.078 0.052 0.131 RESID 69 (E): -0.377 -0.152 0.352 1.759 0.163 0.503 RESID 70 (E): 0.295 -0.197 -0.683 -0.075 -0.980 -0.395 RESID 71 (N): 1.408 -0.031 0.385 1.107 0.013 -0.316 RESID 72 (D): -2.106 -0.174 0.780 0.400 -0.061 0.711 RESID 73 (M): -1.147 0.333 2.648 -1.401 1.577 -0.462 RESID 74 (L): 6.036 -0.206 -0.252 0.569 -1.108 0.994 RESID 75 (D): -3.884 -0.180 0.464 0.624 -0.317 -0.527 RESID 76 (L): -2.484 0.436 1.869 0.470 1.300 -0.106 RESID 77 (A): 0.836 0.103 0.538 0.107 -0.124 0.944 RESID 78 (F): -0.388 -0.186 -0.541 1.078 -0.255 0.637 RESID 79 (G): -0.437 ----- 0.720 1.197 ----- -0.523 RESID 80 (L): -4.189 -0.611 0.127 1.665 -0.096 -0.888 RESID 81 (T): 4.463 0.456 0.840 -0.211 3.845 1.157 RESID 82 (D): -0.538 -0.011 0.404 0.329 0.221 0.032 RESID 83 (T): -3.894 0.035 -0.170 -3.321 -3.326 0.275 RESID 84 (S): 4.876 0.426 -0.391 4.129 0.196 -0.354 RESID 85 (R): -1.595 0.076 -0.631 -2.150 3.787 1.413 RESID 86 (L): -1.240 ----- ----- ----- ----- 0.757 RESID 89 (Q): ----- -0.232 -1.765 -2.059 -1.150 ----- RESID 90 (I): -1.814 -0.016 -0.944 -3.082 1.558 -1.540 RESID 91 (I): 8.993 -0.712 0.182 1.179 -0.885 0.303 RESID 92 (L): 3.272 -0.383 -1.820 -0.473 -1.866 0.408 RESID 93 (T): 0.588 -0.310 0.777 0.011 1.292 -1.911 RESID 94 (K): -2.713 -0.391 -0.138 0.729 -0.170 0.152 RESID 95 (E): -1.473 -0.163 -1.133 0.890 -0.987 0.292 RESID 96 (L): -3.021 0.078 -2.056 -0.535 -0.513 0.286 RESID 97 (D): -3.540 -0.410 -2.032 1.680 1.538 -0.809 RESID 98 (G): 5.213 ----- -0.117 -0.633 ----- 0.621 RESID 99 (L): 0.239 ----- -2.791 1.895 -1.762 -0.561 RESID 100 (C): 1.190 0.214 -2.015 -3.049 16.769 -2.909 RESID 101 (V): 2.553 -0.261 -2.193 0.461 -0.831 0.571 RESID 102 (I): 5.489 0.204 -1.368 1.067 3.266 1.437 RESID 103 (L): 1.265 -0.093 -1.399 -1.918 -0.558 0.505 RESID 104 (P): ----- -0.141 -0.250 -1.470 0.190 ----- RESID 105 (T): 3.222 -0.253 1.372 1.818 -0.514 0.697 RESID 106 (E): -3.204 0.172 0.092 -0.481 0.976 -0.232 RESID 107 (T): -2.783 -0.133 1.626 -0.432 0.884 -0.116 RESID 108 (R): -2.059 -0.373 1.219 -0.236 -1.880 -0.113 RESID 109 (N): 0.567 -0.644 1.096 -0.209 -1.948 -0.414 RESID 110 (I): 2.563 -0.249 1.773 0.531 -1.412 -0.467 RESID 111 (S): 0.165 0.214 0.996 -0.750 1.230 -0.339 RESID 112 (F): 4.187 -0.228 -0.342 0.751 0.057 0.055 RESID 113 (V): 2.660 -0.270 -0.652 -0.566 0.880 0.002 RESID 114 (K): 5.608 -0.451 0.537 0.998 -1.782 0.503 RESID 115 (N): 3.571 -0.258 -0.367 0.485 -1.737 -0.086 DATA CS_STAT_INFO N RMS: 3.219 ppm Count: 93 Average Difference: -0.785 +/- 3.139 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 99 Average Difference: 0.079 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 98 Average Difference: 0.052 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 98 Average Difference: -0.184 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 2.345 ppm Count: 93 Average Difference: -0.236 +/- 2.345 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 93 Average Difference: -0.101 +/- 0.724 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.138 4.138 4.474 -0.336 RESID 2 (P): C 174.711 174.711 175.067 -0.356 RESID 2 (P): CA 61.918 61.918 62.436 -0.518 RESID 2 (P): CB 31.604 31.604 32.601 -0.997 RESID 3 (L): N 122.430 122.430 119.198 3.232 RESID 3 (L): HA 4.840 4.840 4.595 0.245 RESID 3 (L): C 176.954 176.954 174.972 1.982 RESID 3 (L): CA 53.697 53.697 54.140 -0.443 RESID 3 (L): CB 42.404 42.404 45.483 -3.079 RESID 3 (L): H 8.745 8.745 7.839 0.906 RESID 4 (I): N 125.237 125.237 124.066 1.171 RESID 4 (I): HA 4.465 4.465 4.321 0.144 RESID 4 (I): C 174.949 174.949 175.159 -0.210 RESID 4 (I): CA 57.967 57.967 58.742 -0.775 RESID 4 (I): CB 38.795 38.795 38.681 0.114 RESID 4 (I): H 8.824 8.824 7.893 0.931 RESID 5 (T): N 124.237 124.237 123.795 0.442 RESID 5 (T): HA 5.133 5.133 4.400 0.733 RESID 5 (T): C 172.705 172.705 173.617 -0.912 RESID 5 (T): CA 61.945 61.945 62.968 -1.023 RESID 5 (T): CB 70.736 70.736 68.899 1.837 RESID 5 (T): H 8.802 8.802 7.931 0.871 RESID 6 (F): N 124.358 124.358 127.846 -3.488 RESID 6 (F): HA 5.244 5.244 5.133 0.111 RESID 6 (F): C 176.172 176.172 175.651 0.521 RESID 6 (F): CA 56.309 56.309 56.012 0.297 RESID 6 (F): CB 42.111 42.111 40.395 1.716 RESID 6 (F): H 9.239 9.239 8.285 0.954 RESID 7 (I): N 126.251 126.251 125.733 0.518 RESID 7 (I): HA 4.847 4.847 4.659 0.188 RESID 7 (I): C 176.608 176.608 175.878 0.730 RESID 7 (I): CA 60.317 60.317 60.240 0.077 RESID 7 (I): CB 38.252 38.252 37.821 0.431 RESID 7 (I): H 9.509 9.509 8.054 1.455 RESID 8 (S): N 124.211 124.211 123.758 0.453 RESID 8 (S): C 174.143 174.143 174.541 -0.398 RESID 8 (S): CA 59.506 59.506 56.456 3.050 RESID 8 (S): CB 62.938 62.938 62.522 0.416 RESID 8 (S): H 8.880 8.880 8.090 0.790 RESID 9 (P): HA 4.326 4.326 4.449 -0.123 RESID 9 (P): C 176.530 176.530 176.517 0.013 RESID 9 (P): CA 65.685 65.685 64.364 1.321 RESID 9 (P): CB 31.920 31.920 31.750 0.170 RESID 10 (D): N 113.865 113.865 117.954 -4.089 RESID 10 (D): HA 4.413 4.413 4.653 -0.240 RESID 10 (D): C 177.083 177.083 176.496 0.587 RESID 10 (D): CA 53.302 53.302 53.918 -0.616 RESID 10 (D): CB 39.571 39.571 40.285 -0.714 RESID 10 (D): H 7.667 7.667 8.219 -0.552 RESID 11 (G): N 109.808 109.808 107.312 2.496 RESID 11 (G): C 174.638 174.638 174.759 -0.121 RESID 11 (G): CA 44.844 44.844 45.712 -0.868 RESID 11 (G): H 8.538 8.538 7.745 0.793 RESID 12 (S): N 118.381 118.381 115.346 3.035 RESID 12 (S): HA 4.224 4.224 4.683 -0.459 RESID 12 (S): C 172.370 172.370 173.827 -1.457 RESID 12 (S): CA 59.344 59.344 57.768 1.576 RESID 12 (S): CB 63.909 63.909 64.533 -0.624 RESID 12 (S): H 8.233 8.233 7.929 0.304 RESID 13 (R): N 119.429 119.429 118.653 0.776 RESID 13 (R): HA 5.322 5.322 5.209 0.113 RESID 13 (R): C 175.622 175.622 175.368 0.254 RESID 13 (R): CA 54.652 54.652 54.827 -0.175 RESID 13 (R): CB 33.616 33.616 33.091 0.525 RESID 13 (R): H 8.386 8.386 8.394 -0.008 RESID 14 (K): N 122.872 122.872 124.839 -1.967 RESID 14 (K): HA 4.409 4.409 4.773 -0.364 RESID 14 (K): C 173.900 173.900 175.722 -1.822 RESID 14 (K): CA 55.236 55.236 54.854 0.382 RESID 14 (K): CB 37.200 37.200 35.062 2.138 RESID 14 (K): H 8.313 8.313 8.999 -0.686 RESID 15 (T): N 119.577 119.577 117.869 1.708 RESID 15 (T): HA 5.021 5.021 4.699 0.322 RESID 15 (T): C 173.125 173.125 173.438 -0.313 RESID 15 (T): CA 61.744 61.744 61.913 -0.169 RESID 15 (T): CB 70.674 70.674 69.494 1.180 RESID 15 (T): H 8.058 8.058 8.571 -0.513 RESID 16 (Y): N 124.739 124.739 125.424 -0.685 RESID 16 (Y): HA 4.793 4.793 4.745 0.048 RESID 16 (Y): C 174.110 174.110 174.422 -0.312 RESID 16 (Y): CA 56.177 56.177 57.816 -1.639 RESID 16 (Y): CB 43.856 43.856 42.443 1.413 RESID 16 (Y): H 9.192 9.192 8.194 0.998 RESID 17 (E): N 120.492 120.492 124.676 -4.184 RESID 17 (E): HA 4.402 4.402 4.374 0.028 RESID 17 (E): C 175.431 175.431 175.550 -0.119 RESID 17 (E): CA 55.885 55.885 57.260 -1.375 RESID 17 (E): CB 30.772 30.772 30.215 0.557 RESID 17 (E): H 8.485 8.485 8.802 -0.317 RESID 18 (A): N 127.314 127.314 127.582 -0.268 RESID 18 (A): HA 4.289 4.289 4.916 -0.627 RESID 18 (A): C 176.561 176.561 175.346 1.215 RESID 18 (A): CA 50.368 50.368 50.784 -0.416 RESID 18 (A): CB 22.174 22.174 21.980 0.194 RESID 18 (A): H 8.394 8.394 8.090 0.304 RESID 19 (Y): N 118.845 118.845 117.538 1.307 RESID 19 (Y): HA 4.698 4.698 4.653 0.045 RESID 19 (Y): C 175.697 175.697 174.510 1.187 RESID 19 (Y): CA 55.217 55.217 56.029 -0.812 RESID 19 (Y): CB 38.407 38.407 41.975 -3.568 RESID 19 (Y): H 8.588 8.588 8.803 -0.215 RESID 20 (D): N 121.106 121.106 118.728 2.378 RESID 20 (D): HA 4.176 4.176 4.648 -0.472 RESID 20 (D): C 176.460 176.460 176.309 0.151 RESID 20 (D): CA 55.993 55.993 54.398 1.595 RESID 20 (D): CB 41.290 41.290 40.381 0.909 RESID 20 (D): H 8.280 8.280 8.683 -0.403 RESID 21 (G): N 115.001 115.001 113.300 1.701 RESID 21 (G): C 173.948 173.948 174.211 -0.263 RESID 21 (G): CA 45.288 45.288 46.141 -0.853 RESID 21 (G): H 9.011 9.011 8.580 0.431 RESID 22 (E): N 121.980 121.980 120.377 1.603 RESID 22 (E): HA 4.517 4.517 4.581 -0.064 RESID 22 (E): C 175.114 175.114 176.124 -1.010 RESID 22 (E): CA 55.077 55.077 55.061 0.016 RESID 22 (E): CB 30.747 30.747 31.552 -0.805 RESID 22 (E): H 7.856 7.856 7.641 0.215 RESID 23 (T): N 110.390 110.390 119.074 -8.684 RESID 23 (T): HA 5.382 5.382 4.353 1.029 RESID 23 (T): C 176.857 176.857 176.177 0.680 RESID 23 (T): CA 60.549 60.549 60.794 -0.245 RESID 23 (T): CB 72.554 72.554 69.793 2.761 RESID 23 (T): H 8.234 8.234 8.456 -0.222 RESID 24 (L): N 120.243 120.243 124.684 -4.441 RESID 24 (L): HA 4.022 4.022 4.108 -0.086 RESID 24 (L): C 178.102 178.102 178.268 -0.166 RESID 24 (L): CA 58.076 58.076 57.201 0.875 RESID 24 (L): CB 41.982 41.982 40.951 1.031 RESID 24 (L): H 8.410 8.410 8.990 -0.580 RESID 25 (L): N 116.005 116.005 118.389 -2.384 RESID 25 (L): HA 3.772 3.772 3.845 -0.073 RESID 25 (L): C 176.517 176.517 178.922 -2.405 RESID 25 (L): CA 57.593 57.593 57.833 -0.240 RESID 25 (L): CB 42.559 42.559 41.469 1.090 RESID 25 (L): H 6.645 6.645 7.403 -0.758 RESID 26 (S): N 115.141 115.141 114.012 1.129 RESID 26 (S): HA 4.061 4.061 4.051 0.010 RESID 26 (S): C 177.287 177.287 176.747 0.540 RESID 26 (S): CA 61.413 61.413 60.674 0.739 RESID 26 (S): CB 62.377 62.377 63.041 -0.664 RESID 26 (S): H 7.847 7.847 7.753 0.094 RESID 27 (L): N 122.244 122.244 124.539 -2.295 RESID 27 (L): HA 3.837 3.837 4.079 -0.242 RESID 27 (L): C 179.116 179.116 177.939 1.177 RESID 27 (L): CA 58.435 58.435 57.593 0.843 RESID 27 (L): CB 41.586 41.586 41.743 -0.157 RESID 27 (L): H 7.869 7.869 7.295 0.574 RESID 28 (A): N 120.875 120.875 120.310 0.565 RESID 28 (A): HA 3.278 3.278 3.881 -0.604 RESID 28 (A): C 179.545 179.545 179.298 0.247 RESID 28 (A): CA 54.696 54.696 55.044 -0.348 RESID 28 (A): CB 18.423 18.423 18.221 0.202 RESID 28 (A): H 8.002 8.002 7.820 0.182 RESID 29 (H): N 117.818 117.818 117.491 0.327 RESID 29 (H): HA 4.538 4.538 4.281 0.257 RESID 29 (H): C 178.985 178.985 178.459 0.526 RESID 29 (H): CA 57.620 57.620 60.022 -2.402 RESID 29 (H): CB 28.961 28.961 29.401 -0.440 RESID 29 (H): H 8.587 8.587 8.259 0.328 RESID 30 (R): N 118.408 118.408 119.576 -1.168 RESID 30 (R): HA 4.111 4.111 4.097 0.014 RESID 30 (R): C 176.361 176.361 177.722 -1.361 RESID 30 (R): CA 58.818 58.818 59.364 -0.546 RESID 30 (R): CB 30.001 30.001 29.874 0.127 RESID 30 (R): H 8.264 8.264 8.087 0.177 RESID 31 (N): N 114.401 114.401 114.362 0.039 RESID 31 (N): HA 4.578 4.578 4.818 -0.240 RESID 31 (N): C 172.703 172.703 174.588 -1.885 RESID 31 (N): CA 53.405 53.405 53.039 0.366 RESID 31 (N): CB 40.339 40.339 39.506 0.833 RESID 31 (N): H 6.906 6.906 7.652 -0.746 RESID 32 (N): N 114.697 114.697 116.387 -1.690 RESID 32 (N): HA 4.232 4.232 4.258 -0.026 RESID 32 (N): C 174.118 174.118 174.050 0.068 RESID 32 (N): CA 54.845 54.845 54.315 0.531 RESID 32 (N): CB 36.966 36.966 36.931 0.035 RESID 32 (N): H 7.637 7.637 8.110 -0.473 RESID 33 (V): N 119.649 119.649 119.338 0.311 RESID 33 (V): HA 3.508 3.508 4.201 -0.693 RESID 33 (V): C 176.639 176.639 175.131 1.508 RESID 33 (V): CA 62.163 62.163 60.980 1.183 RESID 33 (V): CB 31.566 31.566 33.881 -2.315 RESID 33 (V): H 8.003 8.003 7.805 0.198 RESID 34 (D): N 128.347 128.347 127.658 0.689 RESID 34 (D): HA 4.381 4.381 4.500 -0.119 RESID 34 (D): C 172.933 172.933 174.876 -1.943 RESID 34 (D): CA 54.311 54.311 53.902 0.409 RESID 34 (D): CB 39.063 39.063 38.666 0.397 RESID 34 (D): H 8.469 8.469 8.492 -0.023 RESID 35 (L): N 127.456 127.456 124.186 3.270 RESID 35 (L): HA 4.391 4.391 4.551 -0.160 RESID 35 (L): C 174.747 174.747 175.173 -0.426 RESID 35 (L): CA 54.105 54.105 54.722 -0.617 RESID 35 (L): H 7.864 7.864 7.994 -0.130 RESID 49 (H): HA 4.857 4.857 4.361 0.496 RESID 49 (H): C 173.176 173.176 173.962 -0.786 RESID 49 (H): CA 55.342 55.342 56.617 -1.275 RESID 49 (H): CB 29.958 29.958 28.159 1.799 RESID 50 (V): N 119.554 119.554 117.790 1.764 RESID 50 (V): HA 4.327 4.327 4.579 -0.252 RESID 50 (V): C 172.122 172.122 173.261 -1.139 RESID 50 (V): CA 59.245 59.245 59.906 -0.661 RESID 50 (V): CB 35.976 35.976 35.838 0.138 RESID 50 (V): H 9.210 9.210 7.668 1.542 RESID 51 (I): N 121.739 121.739 121.251 0.488 RESID 51 (I): HA 4.021 4.021 4.406 -0.385 RESID 51 (I): C 175.868 175.868 173.909 1.959 RESID 51 (I): CA 61.108 61.108 60.425 0.683 RESID 51 (I): CB 39.340 39.340 38.985 0.355 RESID 51 (I): H 8.279 8.279 8.291 -0.012 RESID 52 (I): N 126.048 126.048 123.482 2.566 RESID 52 (I): HA 4.027 4.027 4.527 -0.500 RESID 52 (I): C 176.343 176.343 174.679 1.664 RESID 52 (I): CA 58.856 58.856 58.248 0.608 RESID 52 (I): CB 35.576 35.576 40.801 -5.226 RESID 52 (I): H 8.454 8.454 7.792 0.662 RESID 53 (D): N 127.679 127.679 118.084 9.595 RESID 53 (D): C 176.811 176.811 176.708 0.103 RESID 53 (D): CA 54.125 54.125 52.931 1.194 RESID 53 (D): CB 44.609 44.609 40.151 4.458 RESID 53 (D): H 7.698 7.698 8.348 -0.650 RESID 54 (P): HA 4.188 4.188 4.469 -0.281 RESID 54 (P): C 178.175 178.175 178.386 -0.211 RESID 54 (P): CA 66.346 66.346 64.979 1.367 RESID 54 (P): CB 32.210 32.210 32.105 0.105 RESID 55 (S): N 113.470 113.470 113.940 -0.470 RESID 55 (S): HA 4.282 4.282 4.476 -0.194 RESID 55 (S): C 174.884 174.884 175.434 -0.550 RESID 55 (S): CA 61.090 61.090 60.543 0.547 RESID 55 (S): CB 62.971 62.971 62.908 0.063 RESID 55 (S): H 8.853 8.853 8.455 0.398 RESID 56 (W): N 120.568 120.568 119.943 0.625 RESID 56 (W): HA 4.467 4.467 4.843 -0.376 RESID 56 (W): C 176.386 176.386 177.318 -0.932 RESID 56 (W): CA 58.465 58.465 57.623 0.842 RESID 56 (W): CB 33.371 33.371 30.292 3.079 RESID 56 (W): H 8.656 8.656 7.716 0.940 RESID 57 (Y): N 121.686 121.686 122.717 -1.031 RESID 57 (Y): HA 3.716 3.716 4.079 -0.363 RESID 57 (Y): C 176.621 176.621 177.326 -0.705 RESID 57 (Y): CA 64.137 64.137 61.365 2.772 RESID 57 (Y): CB 38.967 38.967 38.351 0.616 RESID 57 (Y): H 7.329 7.329 8.124 -0.795 RESID 58 (D): N 119.983 119.983 118.206 1.777 RESID 58 (D): HA 4.390 4.390 4.147 0.243 RESID 58 (D): C 178.509 178.509 178.239 0.270 RESID 58 (D): CA 57.914 57.914 56.717 1.197 RESID 58 (D): CB 39.741 39.741 40.452 -0.711 RESID 58 (D): H 9.033 9.033 7.816 1.217 RESID 59 (I): N 122.534 122.534 119.992 2.542 RESID 59 (I): HA 3.809 3.809 3.831 -0.022 RESID 59 (I): C 178.418 178.418 178.050 0.368 RESID 59 (I): CA 64.650 64.650 64.309 0.341 RESID 59 (I): CB 38.514 38.514 38.184 0.330 RESID 59 (I): H 7.894 7.894 7.444 0.450 RESID 60 (V): N 118.811 118.811 116.187 2.624 RESID 60 (V): HA 3.459 3.459 3.738 -0.279 RESID 60 (V): C 178.294 178.294 178.040 0.254 RESID 60 (V): CA 67.819 67.819 66.280 1.539 RESID 60 (V): CB 31.268 31.268 31.136 0.133 RESID 60 (V): H 8.265 8.265 8.610 -0.345 RESID 61 (E): N 121.332 121.332 119.934 1.398 RESID 61 (E): HA 3.625 3.625 4.093 -0.468 RESID 61 (E): C 177.407 177.407 177.667 -0.260 RESID 61 (E): CA 59.055 59.055 58.505 0.550 RESID 61 (E): CB 28.425 28.425 29.657 -1.232 RESID 61 (E): H 8.036 8.036 7.850 0.186 RESID 62 (Q): N 117.653 117.653 116.648 1.005 RESID 62 (Q): HA 3.734 3.734 4.219 -0.485 RESID 62 (Q): C 177.586 177.586 177.319 0.267 RESID 62 (Q): CA 58.476 58.476 57.665 0.811 RESID 62 (Q): CB 28.100 28.100 29.060 -0.960 RESID 62 (Q): H 7.912 7.912 7.445 0.467 RESID 63 (H): N 113.347 113.347 119.189 -5.842 RESID 63 (H): HA 4.438 4.438 4.464 -0.026 RESID 63 (H): C 177.626 177.626 175.128 2.498 RESID 63 (H): CA 56.824 56.824 58.280 -1.456 RESID 63 (H): CB 31.805 31.805 30.514 1.291 RESID 63 (H): H 6.929 6.929 8.318 -1.389 RESID 64 (N): N 121.506 121.506 117.611 3.895 RESID 64 (N): HA 5.081 5.081 4.886 0.195 RESID 64 (N): C 172.577 172.577 174.003 -1.426 RESID 64 (N): CA 52.317 52.317 52.047 0.270 RESID 64 (N): CB 40.113 40.113 39.983 0.131 RESID 64 (N): H 7.875 7.875 7.692 0.183 RESID 65 (E): N 126.101 126.101 123.417 2.684 RESID 65 (E): HA 4.132 4.132 4.101 0.031 RESID 65 (E): C 176.297 176.297 175.940 0.357 RESID 65 (E): CA 57.575 57.575 56.586 0.990 RESID 65 (E): CB 30.195 30.195 30.190 0.005 RESID 65 (E): H 8.791 8.791 8.524 0.267 RESID 66 (I): N 125.274 125.274 118.163 7.111 RESID 66 (I): HA 3.995 3.995 4.567 -0.572 RESID 66 (I): C 176.257 176.257 175.623 0.634 RESID 66 (I): CA 62.046 62.046 59.678 2.368 RESID 66 (I): CB 37.899 37.899 39.661 -1.762 RESID 66 (I): H 8.973 8.973 8.161 0.812 RESID 67 (S): N 125.487 125.487 119.244 6.243 RESID 67 (S): HA 4.439 4.439 4.590 -0.151 RESID 67 (S): C 174.736 174.736 175.084 -0.348 RESID 67 (S): CA 58.127 58.127 57.369 0.758 RESID 67 (S): CB 66.057 66.057 64.874 1.183 RESID 67 (S): H 8.585 8.585 8.057 0.528 RESID 68 (D): N 122.043 122.043 121.823 0.220 RESID 68 (D): HA 4.309 4.309 4.258 0.051 RESID 68 (D): C 178.298 178.298 177.695 0.603 RESID 68 (D): CA 57.596 57.596 56.947 0.649 RESID 68 (D): CB 40.548 40.548 40.473 0.075 RESID 68 (D): H 8.929 8.929 8.801 0.128 RESID 69 (E): N 118.225 118.225 117.931 0.294 RESID 69 (E): HA 3.960 3.960 4.069 -0.109 RESID 69 (E): C 178.938 178.938 178.727 0.211 RESID 69 (E): CA 60.728 60.728 58.414 2.313 RESID 69 (E): CB 29.492 29.492 29.070 0.422 RESID 69 (E): H 8.852 8.852 8.488 0.364 RESID 70 (E): N 121.051 121.051 121.285 -0.234 RESID 70 (E): HA 3.820 3.820 4.111 -0.291 RESID 70 (E): C 177.857 177.857 179.185 -1.328 RESID 70 (E): CA 59.443 59.443 59.483 -0.040 RESID 70 (E): CB 28.344 28.344 29.415 -1.071 RESID 70 (E): H 7.923 7.923 8.220 -0.297 RESID 71 (N): N 118.461 118.461 116.566 1.895 RESID 71 (N): HA 4.360 4.360 4.470 -0.110 RESID 71 (N): C 177.621 177.621 176.312 1.309 RESID 71 (N): CA 56.919 56.919 55.851 1.068 RESID 71 (N): CB 38.688 38.688 38.602 0.085 RESID 71 (N): H 7.988 7.988 8.562 -0.574 RESID 72 (D): N 118.807 118.807 118.057 0.750 RESID 72 (D): HA 4.249 4.249 4.565 -0.316 RESID 72 (D): C 178.772 178.772 178.108 0.664 RESID 72 (D): CA 57.507 57.507 55.846 1.661 RESID 72 (D): CB 40.932 40.932 41.206 -0.274 RESID 72 (D): H 8.129 8.129 7.690 0.439 RESID 73 (M): N 117.610 117.610 119.655 -2.045 RESID 73 (M): HA 4.415 4.415 4.163 0.252 RESID 73 (M): C 180.694 180.694 177.630 3.064 RESID 73 (M): CA 56.144 56.144 58.393 -2.249 RESID 73 (M): CB 34.126 34.126 32.486 1.640 RESID 73 (M): H 7.523 7.523 7.695 -0.172 RESID 74 (L): N 123.258 123.258 119.621 3.637 RESID 74 (L): HA 3.768 3.768 4.017 -0.249 RESID 74 (L): C 178.471 178.471 178.879 -0.408 RESID 74 (L): CA 57.865 57.865 58.503 -0.638 RESID 74 (L): CB 41.013 41.013 41.690 -0.677 RESID 74 (L): H 8.850 8.850 7.728 1.122 RESID 75 (D): N 115.491 115.491 118.523 -3.032 RESID 75 (D): HA 4.320 4.320 4.468 -0.148 RESID 75 (D): C 177.521 177.521 177.643 -0.122 RESID 75 (D): CA 57.000 57.000 56.623 0.377 RESID 75 (D): CB 41.163 41.163 40.744 0.419 RESID 75 (D): H 7.439 7.439 7.987 -0.548 RESID 76 (L): N 116.660 116.660 117.951 -1.291 RESID 76 (L): HA 4.280 4.280 4.408 -0.128 RESID 76 (L): C 177.224 177.224 176.974 0.250 RESID 76 (L): CA 54.067 54.067 55.106 -1.039 RESID 76 (L): CB 42.211 42.211 42.064 0.147 RESID 76 (L): H 7.039 7.039 7.518 -0.479 RESID 77 (A): N 123.914 123.914 122.875 1.039 RESID 77 (A): HA 4.074 4.074 4.173 -0.099 RESID 77 (A): C 177.216 177.216 176.660 0.556 RESID 77 (A): CA 52.304 52.304 52.878 -0.574 RESID 77 (A): CB 18.204 18.204 19.010 -0.806 RESID 77 (A): H 7.736 7.736 7.331 0.405 RESID 78 (F): N 122.688 122.688 123.493 -0.805 RESID 78 (F): HA 4.415 4.415 4.517 -0.102 RESID 78 (F): C 176.460 176.460 176.288 0.172 RESID 78 (F): CA 57.752 57.752 57.719 0.033 RESID 78 (F): CB 39.221 39.221 41.641 -2.420 RESID 78 (F): H 8.310 8.310 8.171 0.139 RESID 79 (G): N 112.822 112.822 115.750 -2.928 RESID 79 (G): C 174.510 174.510 173.504 1.006 RESID 79 (G): CA 46.279 46.279 44.640 1.639 RESID 79 (G): H 8.383 8.383 8.277 0.106 RESID 80 (L): N 118.988 118.988 122.471 -3.483 RESID 80 (L): HA 3.754 3.754 4.198 -0.444 RESID 80 (L): C 176.528 176.528 176.650 -0.122 RESID 80 (L): CA 56.497 56.497 55.174 1.323 RESID 80 (L): CB 42.808 42.808 43.020 -0.212 RESID 80 (L): H 6.978 6.978 7.737 -0.759 RESID 81 (T): N 118.057 118.057 112.486 5.571 RESID 81 (T): HA 4.857 4.857 4.328 0.529 RESID 81 (T): C 175.739 175.739 174.906 0.833 RESID 81 (T): CA 60.194 60.194 60.782 -0.588 RESID 81 (T): CB 73.868 73.868 69.776 4.092 RESID 81 (T): H 9.176 9.176 8.020 1.156 RESID 82 (D): N 118.080 118.080 119.389 -1.309 RESID 82 (D): HA 4.379 4.379 4.552 -0.173 RESID 82 (D): C 176.700 176.700 176.628 0.072 RESID 82 (D): CA 55.835 55.835 56.258 -0.423 RESID 82 (D): CB 40.675 40.675 40.786 -0.111 RESID 82 (D): H 8.679 8.679 8.772 -0.093 RESID 83 (T): N 107.059 107.059 108.294 -1.235 RESID 83 (T): HA 4.253 4.253 4.186 0.067 RESID 83 (T): C 174.494 174.494 174.355 0.139 RESID 83 (T): CA 59.749 59.749 61.998 -2.249 RESID 83 (T): CB 66.801 66.801 69.285 -2.484 RESID 83 (T): H 7.893 7.893 7.734 0.159 RESID 84 (S): N 121.526 121.526 116.294 5.232 RESID 84 (S): HA 5.080 5.080 4.264 0.816 RESID 84 (S): C 173.561 173.561 173.662 -0.101 RESID 84 (S): CA 61.844 61.844 58.245 3.599 RESID 84 (S): CB 64.933 64.933 64.342 0.591 RESID 84 (S): H 6.993 6.993 7.250 -0.257 RESID 85 (R): N 118.632 118.632 119.795 -1.163 RESID 85 (R): HA 4.809 4.809 4.700 0.109 RESID 85 (R): C 175.213 175.213 175.488 -0.275 RESID 85 (R): CA 52.209 52.209 54.876 -2.667 RESID 85 (R): CB 35.685 35.685 32.139 3.546 RESID 85 (R): H 9.358 9.358 7.827 1.531 RESID 86 (L): N 120.203 120.203 121.301 -1.098 RESID 86 (L): H 9.122 9.122 8.246 0.876 RESID 89 (Q): HA 4.188 4.188 4.596 -0.408 RESID 89 (Q): C 173.992 173.992 175.359 -1.367 RESID 89 (Q): CA 53.850 53.850 54.585 -0.735 RESID 89 (Q): CB 29.721 29.721 28.940 0.781 RESID 90 (I): N 117.060 117.060 117.045 0.015 RESID 90 (I): HA 3.787 3.787 3.669 0.118 RESID 90 (I): C 173.762 173.762 174.386 -0.624 RESID 90 (I): CA 58.765 58.765 62.061 -3.296 RESID 90 (I): CB 37.268 37.268 35.316 1.952 RESID 90 (I): H 6.736 6.736 8.184 -1.448 RESID 91 (I): N 128.173 128.173 117.923 10.250 RESID 91 (I): HA 3.895 3.895 4.654 -0.759 RESID 91 (I): C 175.955 175.955 175.791 0.164 RESID 91 (I): CA 60.160 60.160 58.795 1.365 RESID 91 (I): CB 37.104 37.104 38.117 -1.013 RESID 91 (I): H 8.157 8.157 7.958 0.199 RESID 92 (L): N 127.403 127.403 123.936 3.467 RESID 92 (L): HA 4.105 4.105 4.468 -0.363 RESID 92 (L): C 174.391 174.391 176.434 -2.043 RESID 92 (L): CA 54.805 54.805 55.431 -0.626 RESID 92 (L): CB 40.594 40.594 42.409 -1.815 RESID 92 (L): H 8.979 8.979 8.504 0.475 RESID 93 (T): N 110.385 110.385 109.772 0.613 RESID 93 (T): HA 4.760 4.760 4.892 -0.132 RESID 93 (T): C 176.119 176.119 175.273 0.846 RESID 93 (T): CA 59.059 59.059 59.901 -0.842 RESID 93 (T): CB 72.517 72.517 71.122 1.395 RESID 93 (T): H 6.270 6.270 7.955 -1.685 RESID 94 (K): N 120.484 120.484 123.597 -3.113 RESID 94 (K): HA 3.684 3.684 4.011 -0.327 RESID 94 (K): C 177.634 177.634 177.933 -0.299 RESID 94 (K): CA 59.586 59.586 59.064 0.522 RESID 94 (K): CB 31.690 31.690 32.098 -0.408 RESID 94 (K): H 9.071 9.071 8.831 0.240 RESID 95 (E): N 118.365 118.365 120.208 -1.843 RESID 95 (E): HA 3.960 3.960 4.141 -0.181 RESID 95 (E): C 176.639 176.639 178.022 -1.383 RESID 95 (E): CA 59.480 59.480 59.002 0.478 RESID 95 (E): CB 28.224 28.224 29.524 -1.300 RESID 95 (E): H 8.422 8.422 7.803 0.619 RESID 96 (L): N 116.407 116.407 118.803 -2.396 RESID 96 (L): HA 4.453 4.453 4.411 0.042 RESID 96 (L): C 174.106 174.106 176.095 -1.989 RESID 96 (L): CA 53.499 53.499 53.975 -0.476 RESID 96 (L): CB 40.899 40.899 41.737 -0.839 RESID 96 (L): H 7.727 7.727 7.572 0.155 RESID 97 (D): N 116.722 116.722 120.758 -4.036 RESID 97 (D): HA 4.012 4.012 4.370 -0.358 RESID 97 (D): C 175.803 175.803 177.712 -1.909 RESID 97 (D): CA 56.511 56.511 55.707 0.804 RESID 97 (D): CB 41.691 41.691 40.791 0.900 RESID 97 (D): H 7.046 7.046 7.880 -0.834 RESID 98 (G): N 117.545 117.545 116.027 1.518 RESID 98 (G): C 173.481 173.481 174.180 -0.699 RESID 98 (G): CA 44.602 44.602 45.274 -0.672 RESID 98 (G): H 8.957 8.957 8.226 0.731 RESID 99 (L): N 122.555 122.555 121.537 1.018 RESID 99 (L): C 173.036 173.036 175.948 -2.912 RESID 99 (L): CA 55.737 55.737 53.769 1.968 RESID 99 (L): CB 42.087 42.087 43.753 -1.666 RESID 99 (L): H 7.239 7.239 7.731 -0.492 RESID 100 (C): N 121.421 121.421 120.569 0.852 RESID 100 (C): HA 5.219 5.219 5.134 0.085 RESID 100 (C): C 172.184 172.184 174.080 -1.896 RESID 100 (C): CA 54.042 54.042 56.372 -2.330 RESID 100 (C): CB 45.330 45.330 27.169 18.161 RESID 100 (C): H 5.355 5.355 8.334 -2.979 RESID 101 (V): N 121.510 121.510 118.685 2.825 RESID 101 (V): HA 4.435 4.435 4.658 -0.223 RESID 101 (V): C 172.314 172.314 174.188 -1.874 RESID 101 (V): CA 59.936 59.936 58.931 1.005 RESID 101 (V): CB 34.396 34.396 34.506 -0.110 RESID 101 (V): H 8.691 8.691 8.257 0.434 RESID 102 (I): N 126.427 126.427 120.446 5.981 RESID 102 (I): HA 4.505 4.505 4.266 0.239 RESID 102 (I): C 175.584 175.584 176.661 -1.077 RESID 102 (I): CA 60.603 60.603 59.921 0.682 RESID 102 (I): CB 40.383 40.383 37.772 2.611 RESID 102 (I): H 9.582 9.582 8.111 1.471 RESID 103 (L): N 127.589 127.589 126.298 1.291 RESID 103 (L): HA 4.665 4.665 3.984 0.681 RESID 103 (L): C 174.725 174.725 176.148 -1.423 RESID 103 (L): CA 52.048 52.048 54.415 -2.367 RESID 103 (L): CB 40.970 40.970 40.763 0.207 RESID 103 (L): H 8.321 8.321 8.328 -0.007 RESID 104 (P): HA 4.306 4.306 4.322 -0.016 RESID 104 (P): C 176.389 176.389 176.738 -0.349 RESID 104 (P): CA 62.963 62.963 64.144 -1.181 RESID 104 (P): CB 32.265 32.265 32.220 0.045 RESID 105 (T): N 113.257 113.257 108.297 4.960 RESID 105 (T): HA 4.139 4.139 4.321 -0.182 RESID 105 (T): C 174.080 174.080 173.159 0.921 RESID 105 (T): CA 62.593 62.593 59.940 2.653 RESID 105 (T): CB 69.871 69.871 70.529 -0.658 RESID 105 (T): H 8.108 8.108 7.291 0.817 RESID 106 (E): N 122.035 122.035 119.564 2.471 RESID 106 (E): HA 4.352 4.352 4.220 0.132 RESID 106 (E): C 176.012 176.012 175.857 0.155 RESID 106 (E): CA 56.393 56.393 56.444 -0.051 RESID 106 (E): CB 31.113 31.113 29.766 1.347 RESID 106 (E): H 8.291 8.291 8.314 -0.023 RESID 107 (T): N 115.185 115.185 114.865 0.320 RESID 107 (T): HA 4.240 4.240 4.006 0.234 RESID 107 (T): C 174.345 174.345 174.347 -0.002 RESID 107 (T): CA 61.839 61.839 63.033 -1.194 RESID 107 (T): CB 70.027 70.027 69.392 0.635 RESID 107 (T): H 8.308 8.308 8.488 -0.180 RESID 108 (R): N 122.789 122.789 120.510 2.279 RESID 108 (R): HA 4.133 4.133 4.412 -0.279 RESID 108 (R): C 175.543 175.543 174.406 1.137 RESID 108 (R): CA 56.088 56.088 55.277 0.811 RESID 108 (R): CB 30.906 30.906 30.751 0.155 RESID 108 (R): H 8.289 8.289 8.206 0.083 RESID 109 (N): N 120.177 120.177 118.172 2.005 RESID 109 (N): HA 4.579 4.579 4.823 -0.244 RESID 109 (N): C 175.106 175.106 173.175 1.931 RESID 109 (N): CA 53.134 53.134 52.545 0.589 RESID 109 (N): CB 38.735 38.735 40.091 -1.356 RESID 109 (N): H 8.365 8.365 7.745 0.620 RESID 110 (I): N 120.936 120.936 119.781 1.155 RESID 110 (I): HA 4.070 4.070 4.237 -0.167 RESID 110 (I): C 175.914 175.914 175.205 0.709 RESID 110 (I): CA 61.340 61.340 60.636 0.704 RESID 110 (I): CB 38.861 38.861 39.164 -0.303 RESID 110 (I): H 7.983 7.983 8.291 -0.308 RESID 111 (S): N 118.751 118.751 117.700 1.051 RESID 111 (S): HA 4.340 4.340 4.138 0.202 RESID 111 (S): C 173.977 173.977 172.921 1.056 RESID 111 (S): CA 58.315 58.315 59.650 -1.335 RESID 111 (S): CB 63.845 63.845 63.604 0.241 RESID 111 (S): H 8.176 8.176 7.596 0.580 RESID 112 (F): N 122.536 122.536 122.409 0.127 RESID 112 (F): HA 4.555 4.555 4.670 -0.115 RESID 112 (F): C 175.282 175.282 175.205 0.077 RESID 112 (F): CA 57.743 57.743 56.892 0.851 RESID 112 (F): CB 39.708 39.708 38.366 1.342 RESID 112 (F): H 8.118 8.118 8.127 -0.009 RESID 113 (V): N 122.561 122.561 121.749 0.812 RESID 113 (V): HA 3.922 3.922 4.457 -0.535 RESID 113 (V): C 175.447 175.447 174.456 0.991 RESID 113 (V): CA 62.237 62.237 59.979 2.258 RESID 113 (V): CB 32.899 32.899 35.048 -2.150 RESID 113 (V): H 7.907 7.907 7.563 0.344 RESID 114 (K): N 125.629 125.629 124.219 1.410 RESID 114 (K): HA 4.208 4.208 4.494 -0.286 RESID 114 (K): C 176.039 176.039 175.258 0.781 RESID 114 (K): CA 56.316 56.316 55.466 0.850 RESID 114 (K): CB 33.152 33.152 32.854 0.298 RESID 114 (K): H 8.283 8.283 8.332 -0.049 RESID 115 (N): N 121.240 121.240 122.746 -1.506 RESID 115 (N): HA 4.672 4.672 4.756 -0.084 RESID 115 (N): C 174.230 174.230 175.210 -0.980 RESID 115 (N): CA 53.356 53.356 53.017 0.339 RESID 115 (N): CB 39.079 39.079 40.126 -1.047 RESID 115 (N): H 8.452 8.452 8.446 0.006 N HA C CA CB H RESID 3 (L): 3.232 0.245 1.982 -0.443 -3.079 0.906 RESID 4 (I): 1.171 0.144 -0.210 -0.775 0.114 0.931 RESID 5 (T): 0.442 0.733 -0.912 -1.023 1.837 0.871 RESID 6 (F): -3.488 0.111 0.521 0.297 1.716 0.954 RESID 7 (I): 0.518 0.188 0.730 0.077 0.431 1.455 RESID 8 (S): 0.453 ----- -0.398 3.050 0.416 0.790 RESID 9 (P): ----- -0.123 0.013 1.321 0.170 ----- RESID 10 (D): -4.089 -0.240 0.587 -0.616 -0.714 -0.552 RESID 11 (G): 2.496 ----- -0.121 -0.868 ----- 0.793 RESID 12 (S): 3.035 -0.459 -1.457 1.576 -0.624 0.304 RESID 13 (R): 0.776 0.113 0.254 -0.175 0.525 -0.008 RESID 14 (K): -1.967 -0.364 -1.822 0.382 2.138 -0.686 RESID 15 (T): 1.708 0.322 -0.313 -0.169 1.180 -0.513 RESID 16 (Y): -0.685 0.048 -0.312 -1.639 1.413 0.998 RESID 17 (E): -4.184 0.028 -0.119 -1.375 0.557 -0.317 RESID 18 (A): -0.268 -0.627 1.215 -0.416 0.194 0.304 RESID 19 (Y): 1.307 0.045 1.187 -0.812 -3.568 -0.215 RESID 20 (D): 2.378 -0.472 0.151 1.595 0.909 -0.403 RESID 21 (G): 1.701 ----- -0.263 -0.853 ----- 0.431 RESID 22 (E): 1.603 -0.064 -1.010 0.016 -0.805 0.215 RESID 23 (T): -8.684 1.029 0.680 -0.245 2.761 -0.222 RESID 24 (L): -4.441 -0.086 -0.166 0.875 1.031 -0.580 RESID 25 (L): -2.384 -0.073 -2.405 -0.240 1.090 -0.758 RESID 26 (S): 1.129 0.010 0.540 0.739 -0.664 0.094 RESID 27 (L): -2.295 -0.242 1.177 0.843 -0.157 0.574 RESID 28 (A): 0.565 -0.604 0.247 -0.348 0.202 0.182 RESID 29 (H): 0.327 0.257 0.526 -2.402 -0.440 0.328 RESID 30 (R): -1.168 0.014 -1.361 -0.546 0.127 0.177 RESID 31 (N): 0.039 -0.240 -1.885 0.366 0.833 -0.746 RESID 32 (N): -1.690 -0.026 0.068 0.531 0.035 -0.473 RESID 33 (V): 0.311 -0.693 1.508 1.183 -2.315 0.198 RESID 34 (D): 0.689 -0.119 -1.943 0.409 0.397 -0.023 RESID 35 (L): 3.270 -0.160 -0.426 -0.617 ----- -0.130 RESID 49 (H): ----- 0.496 -0.786 -1.275 1.799 ----- RESID 50 (V): 1.764 -0.252 -1.139 -0.661 0.138 1.542 RESID 51 (I): 0.488 -0.385 1.959 0.683 0.355 -0.012 RESID 52 (I): 2.566 -0.500 1.664 0.608 -5.226 0.662 RESID 53 (D): 9.595 ----- 0.103 1.194 4.458 -0.650 RESID 54 (P): ----- -0.281 -0.211 1.367 0.105 ----- RESID 55 (S): -0.470 -0.194 -0.550 0.547 0.063 0.398 RESID 56 (W): 0.625 -0.376 -0.932 0.842 3.079 0.940 RESID 57 (Y): -1.031 -0.363 -0.705 2.772 0.616 -0.795 RESID 58 (D): 1.777 0.243 0.270 1.197 -0.711 1.217 RESID 59 (I): 2.542 -0.022 0.368 0.341 0.330 0.450 RESID 60 (V): 2.624 -0.279 0.254 1.539 0.133 -0.345 RESID 61 (E): 1.398 -0.468 -0.260 0.550 -1.232 0.186 RESID 62 (Q): 1.005 -0.485 0.267 0.811 -0.960 0.467 RESID 63 (H): -5.842 -0.026 2.498 -1.456 1.291 -1.389 RESID 64 (N): 3.895 0.195 -1.426 0.270 0.131 0.183 RESID 65 (E): 2.684 0.031 0.357 0.990 0.005 0.267 RESID 66 (I): 7.111 -0.572 0.634 2.368 -1.762 0.812 RESID 67 (S): 6.243 -0.151 -0.348 0.758 1.183 0.528 RESID 68 (D): 0.220 0.051 0.603 0.649 0.075 0.128 RESID 69 (E): 0.294 -0.109 0.211 2.313 0.422 0.364 RESID 70 (E): -0.234 -0.291 -1.328 -0.040 -1.071 -0.297 RESID 71 (N): 1.895 -0.110 1.309 1.068 0.085 -0.574 RESID 72 (D): 0.750 -0.316 0.664 1.661 -0.274 0.439 RESID 73 (M): -2.045 0.252 3.064 -2.249 1.640 -0.172 RESID 74 (L): 3.637 -0.249 -0.408 -0.638 -0.677 1.122 RESID 75 (D): -3.032 -0.148 -0.122 0.377 0.419 -0.548 RESID 76 (L): -1.291 -0.128 0.250 -1.039 0.147 -0.479 RESID 77 (A): 1.039 -0.099 0.556 -0.574 -0.806 0.405 RESID 78 (F): -0.805 -0.102 0.172 0.033 -2.420 0.139 RESID 79 (G): -2.928 ----- 1.006 1.639 ----- 0.106 RESID 80 (L): -3.483 -0.444 -0.122 1.323 -0.212 -0.759 RESID 81 (T): 5.571 0.529 0.833 -0.588 4.092 1.156 RESID 82 (D): -1.309 -0.173 0.072 -0.423 -0.111 -0.093 RESID 83 (T): -1.235 0.067 0.139 -2.249 -2.484 0.159 RESID 84 (S): 5.232 0.816 -0.101 3.599 0.591 -0.257 RESID 85 (R): -1.163 0.109 -0.275 -2.667 3.546 1.531 RESID 86 (L): -1.098 ----- ----- ----- ----- 0.876 RESID 89 (Q): ----- -0.408 -1.367 -0.735 0.781 ----- RESID 90 (I): 0.015 0.118 -0.624 -3.296 1.952 -1.448 RESID 91 (I): 10.250 -0.759 0.164 1.365 -1.013 0.199 RESID 92 (L): 3.467 -0.363 -2.043 -0.626 -1.815 0.475 RESID 93 (T): 0.613 -0.132 0.846 -0.842 1.395 -1.685 RESID 94 (K): -3.113 -0.327 -0.299 0.522 -0.408 0.240 RESID 95 (E): -1.843 -0.181 -1.383 0.478 -1.300 0.619 RESID 96 (L): -2.396 0.042 -1.989 -0.476 -0.839 0.155 RESID 97 (D): -4.036 -0.358 -1.909 0.804 0.900 -0.834 RESID 98 (G): 1.518 ----- -0.699 -0.672 ----- 0.731 RESID 99 (L): 1.018 ----- -2.912 1.968 -1.666 -0.492 RESID 100 (C): 0.852 0.085 -1.896 -2.330 18.161 -2.979 RESID 101 (V): 2.825 -0.223 -1.874 1.005 -0.110 0.434 RESID 102 (I): 5.981 0.239 -1.077 0.682 2.611 1.471 RESID 103 (L): 1.291 0.681 -1.423 -2.367 0.207 -0.007 RESID 104 (P): ----- -0.016 -0.349 -1.181 0.045 ----- RESID 105 (T): 4.960 -0.182 0.921 2.653 -0.658 0.817 RESID 106 (E): 2.471 0.132 0.155 -0.051 1.347 -0.023 RESID 107 (T): 0.320 0.234 -0.002 -1.194 0.635 -0.180 RESID 108 (R): 2.279 -0.279 1.137 0.811 0.155 0.083 RESID 109 (N): 2.005 -0.244 1.931 0.589 -1.356 0.620 RESID 110 (I): 1.155 -0.167 0.709 0.704 -0.303 -0.308 RESID 111 (S): 1.051 0.202 1.056 -1.335 0.241 0.580 RESID 112 (F): 0.127 -0.115 0.077 0.851 1.342 -0.009 RESID 113 (V): 0.812 -0.535 0.991 2.258 -2.150 0.344 RESID 114 (K): 1.410 -0.286 0.781 0.850 0.298 -0.049 RESID 115 (N): -1.506 -0.084 -0.980 0.339 -1.047 0.006 DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 93 Average Difference: -0.649 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 99 Average Difference: 0.067 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 98 Average Difference: 0.078 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 98 Average Difference: -0.159 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 2.410 ppm Count: 93 Average Difference: -0.311 +/- 2.403 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 93 Average Difference: -0.122 +/- 0.724 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.138 4.138 4.544 -0.406 RESID 2 (P): C 174.711 174.711 175.733 -1.022 RESID 2 (P): CA 61.918 61.918 62.828 -0.910 RESID 2 (P): CB 31.604 31.604 32.765 -1.161 RESID 3 (L): N 122.430 122.430 119.375 3.055 RESID 3 (L): HA 4.840 4.840 4.606 0.234 RESID 3 (L): C 176.954 176.954 174.907 2.047 RESID 3 (L): CA 53.697 53.697 54.084 -0.387 RESID 3 (L): CB 42.404 42.404 45.275 -2.871 RESID 3 (L): H 8.745 8.745 8.085 0.660 RESID 4 (I): N 125.237 125.237 122.099 3.138 RESID 4 (I): HA 4.465 4.465 4.219 0.246 RESID 4 (I): C 174.949 174.949 174.947 0.002 RESID 4 (I): CA 57.967 57.967 58.643 -0.676 RESID 4 (I): CB 38.795 38.795 39.189 -0.394 RESID 4 (I): H 8.824 8.824 8.227 0.597 RESID 5 (T): N 124.237 124.237 123.151 1.086 RESID 5 (T): HA 5.133 5.133 4.555 0.578 RESID 5 (T): C 172.705 172.705 173.465 -0.760 RESID 5 (T): CA 61.945 61.945 62.078 -0.133 RESID 5 (T): CB 70.736 70.736 68.977 1.759 RESID 5 (T): H 8.802 8.802 7.922 0.880 RESID 6 (F): N 124.358 124.358 127.701 -3.343 RESID 6 (F): HA 5.244 5.244 5.306 -0.062 RESID 6 (F): C 176.172 176.172 175.440 0.732 RESID 6 (F): CA 56.309 56.309 56.459 -0.150 RESID 6 (F): CB 42.111 42.111 39.385 2.726 RESID 6 (F): H 9.239 9.239 8.452 0.787 RESID 7 (I): N 126.251 126.251 125.502 0.749 RESID 7 (I): HA 4.847 4.847 4.451 0.396 RESID 7 (I): C 176.608 176.608 175.839 0.769 RESID 7 (I): CA 60.317 60.317 60.918 -0.601 RESID 7 (I): CB 38.252 38.252 38.736 -0.485 RESID 7 (I): H 9.509 9.509 8.920 0.589 RESID 8 (S): N 124.211 124.211 121.175 3.036 RESID 8 (S): C 174.143 174.143 174.052 0.091 RESID 8 (S): CA 59.506 59.506 55.564 3.942 RESID 8 (S): CB 62.938 62.938 62.922 0.016 RESID 8 (S): H 8.880 8.880 8.315 0.565 RESID 9 (P): HA 4.326 4.326 4.483 -0.157 RESID 9 (P): C 176.530 176.530 176.317 0.213 RESID 9 (P): CA 65.685 65.685 64.912 0.773 RESID 9 (P): CB 31.920 31.920 31.505 0.415 RESID 10 (D): N 113.865 113.865 116.208 -2.343 RESID 10 (D): HA 4.413 4.413 4.624 -0.211 RESID 10 (D): C 177.083 177.083 176.901 0.182 RESID 10 (D): CA 53.302 53.302 53.346 -0.044 RESID 10 (D): CB 39.571 39.571 40.086 -0.515 RESID 10 (D): H 7.667 7.667 8.011 -0.344 RESID 11 (G): N 109.808 109.808 108.160 1.648 RESID 11 (G): C 174.638 174.638 174.587 0.051 RESID 11 (G): CA 44.844 44.844 45.384 -0.540 RESID 11 (G): H 8.538 8.538 7.836 0.702 RESID 12 (S): N 118.381 118.381 117.240 1.141 RESID 12 (S): HA 4.224 4.224 4.545 -0.321 RESID 12 (S): C 172.370 172.370 173.269 -0.899 RESID 12 (S): CA 59.344 59.344 58.831 0.513 RESID 12 (S): CB 63.909 63.909 63.946 -0.037 RESID 12 (S): H 8.233 8.233 7.586 0.647 RESID 13 (R): N 119.429 119.429 117.454 1.975 RESID 13 (R): HA 5.322 5.322 4.840 0.482 RESID 13 (R): C 175.622 175.622 175.147 0.475 RESID 13 (R): CA 54.652 54.652 55.398 -0.746 RESID 13 (R): CB 33.616 33.616 32.612 1.004 RESID 13 (R): H 8.386 8.386 8.261 0.125 RESID 14 (K): N 122.872 122.872 124.719 -1.847 RESID 14 (K): HA 4.409 4.409 4.856 -0.447 RESID 14 (K): C 173.900 173.900 175.453 -1.553 RESID 14 (K): CA 55.236 55.236 53.852 1.384 RESID 14 (K): CB 37.200 37.200 34.829 2.371 RESID 14 (K): H 8.313 8.313 9.182 -0.869 RESID 15 (T): N 119.577 119.577 114.077 5.500 RESID 15 (T): HA 5.021 5.021 4.965 0.056 RESID 15 (T): C 173.125 173.125 173.223 -0.098 RESID 15 (T): CA 61.744 61.744 61.253 0.491 RESID 15 (T): CB 70.674 70.674 70.549 0.125 RESID 15 (T): H 8.058 8.058 8.446 -0.388 RESID 16 (Y): N 124.739 124.739 121.123 3.616 RESID 16 (Y): HA 4.793 4.793 4.705 0.088 RESID 16 (Y): C 174.110 174.110 174.163 -0.053 RESID 16 (Y): CA 56.177 56.177 55.763 0.414 RESID 16 (Y): CB 43.856 43.856 39.786 4.070 RESID 16 (Y): H 9.192 9.192 7.423 1.769 RESID 17 (E): N 120.492 120.492 124.711 -4.219 RESID 17 (E): HA 4.402 4.402 4.185 0.217 RESID 17 (E): C 175.431 175.431 175.665 -0.234 RESID 17 (E): CA 55.885 55.885 57.772 -1.887 RESID 17 (E): CB 30.772 30.772 29.545 1.227 RESID 17 (E): H 8.485 8.485 8.914 -0.429 RESID 18 (A): N 127.314 127.314 128.599 -1.285 RESID 18 (A): HA 4.289 4.289 4.774 -0.485 RESID 18 (A): C 176.561 176.561 175.511 1.050 RESID 18 (A): CA 50.368 50.368 51.523 -1.155 RESID 18 (A): CB 22.174 22.174 21.885 0.289 RESID 18 (A): H 8.394 8.394 8.289 0.105 RESID 19 (Y): N 118.845 118.845 116.923 1.922 RESID 19 (Y): HA 4.698 4.698 4.691 0.007 RESID 19 (Y): C 175.697 175.697 174.744 0.953 RESID 19 (Y): CA 55.217 55.217 56.535 -1.318 RESID 19 (Y): CB 38.407 38.407 41.778 -3.371 RESID 19 (Y): H 8.588 8.588 8.544 0.044 RESID 20 (D): N 121.106 121.106 120.221 0.885 RESID 20 (D): HA 4.176 4.176 4.716 -0.540 RESID 20 (D): C 176.460 176.460 175.828 0.632 RESID 20 (D): CA 55.993 55.993 54.889 1.104 RESID 20 (D): CB 41.290 41.290 40.220 1.070 RESID 20 (D): H 8.280 8.280 8.544 -0.264 RESID 21 (G): N 115.001 115.001 112.253 2.748 RESID 21 (G): C 173.948 173.948 174.142 -0.194 RESID 21 (G): CA 45.288 45.288 45.734 -0.447 RESID 21 (G): H 9.011 9.011 8.438 0.573 RESID 22 (E): N 121.980 121.980 121.043 0.937 RESID 22 (E): HA 4.517 4.517 4.498 0.019 RESID 22 (E): C 175.114 175.114 176.039 -0.925 RESID 22 (E): CA 55.077 55.077 55.128 -0.051 RESID 22 (E): CB 30.747 30.747 30.642 0.105 RESID 22 (E): H 7.856 7.856 7.777 0.079 RESID 23 (T): N 110.390 110.390 120.013 -9.623 RESID 23 (T): HA 5.382 5.382 4.318 1.064 RESID 23 (T): C 176.857 176.857 176.008 0.849 RESID 23 (T): CA 60.549 60.549 62.162 -1.613 RESID 23 (T): CB 72.554 72.554 70.173 2.381 RESID 23 (T): H 8.234 8.234 8.358 -0.124 RESID 24 (L): N 120.243 120.243 124.132 -3.889 RESID 24 (L): HA 4.022 4.022 3.926 0.096 RESID 24 (L): C 178.102 178.102 178.774 -0.672 RESID 24 (L): CA 58.076 58.076 58.502 -0.426 RESID 24 (L): CB 41.982 41.982 41.462 0.520 RESID 24 (L): H 8.410 8.410 8.879 -0.469 RESID 25 (L): N 116.005 116.005 118.648 -2.643 RESID 25 (L): HA 3.772 3.772 3.849 -0.077 RESID 25 (L): C 176.517 176.517 179.088 -2.571 RESID 25 (L): CA 57.593 57.593 58.299 -0.706 RESID 25 (L): CB 42.559 42.559 41.655 0.904 RESID 25 (L): H 6.645 6.645 7.538 -0.893 RESID 26 (S): N 115.141 115.141 113.920 1.221 RESID 26 (S): HA 4.061 4.061 4.101 -0.040 RESID 26 (S): C 177.287 177.287 176.073 1.214 RESID 26 (S): CA 61.413 61.413 61.310 0.103 RESID 26 (S): CB 62.377 62.377 62.858 -0.481 RESID 26 (S): H 7.847 7.847 7.780 0.067 RESID 27 (L): N 122.244 122.244 122.286 -0.042 RESID 27 (L): HA 3.837 3.837 4.180 -0.343 RESID 27 (L): C 179.116 179.116 178.042 1.074 RESID 27 (L): CA 58.435 58.435 57.370 1.065 RESID 27 (L): CB 41.586 41.586 41.498 0.088 RESID 27 (L): H 7.869 7.869 7.384 0.485 RESID 28 (A): N 120.875 120.875 121.087 -0.212 RESID 28 (A): HA 3.278 3.278 3.883 -0.605 RESID 28 (A): C 179.545 179.545 178.925 0.620 RESID 28 (A): CA 54.696 54.696 55.395 -0.699 RESID 28 (A): CB 18.423 18.423 17.938 0.485 RESID 28 (A): H 8.002 8.002 7.848 0.154 RESID 29 (H): N 117.818 117.818 118.467 -0.649 RESID 29 (H): HA 4.538 4.538 4.299 0.239 RESID 29 (H): C 178.985 178.985 177.926 1.059 RESID 29 (H): CA 57.620 57.620 59.454 -1.834 RESID 29 (H): CB 28.961 28.961 29.995 -1.034 RESID 29 (H): H 8.587 8.587 7.702 0.885 RESID 30 (R): N 118.408 118.408 117.873 0.535 RESID 30 (R): HA 4.111 4.111 4.090 0.021 RESID 30 (R): C 176.361 176.361 177.977 -1.616 RESID 30 (R): CA 58.818 58.818 57.695 1.123 RESID 30 (R): CB 30.001 30.001 29.745 0.256 RESID 30 (R): H 8.264 8.264 7.951 0.313 RESID 31 (N): N 114.401 114.401 115.652 -1.251 RESID 31 (N): HA 4.578 4.578 4.731 -0.153 RESID 31 (N): C 172.703 172.703 174.308 -1.605 RESID 31 (N): CA 53.405 53.405 53.474 -0.069 RESID 31 (N): CB 40.339 40.339 39.112 1.227 RESID 31 (N): H 6.906 6.906 7.982 -1.076 RESID 32 (N): N 114.697 114.697 114.339 0.358 RESID 32 (N): HA 4.232 4.232 4.172 0.060 RESID 32 (N): C 174.118 174.118 173.985 0.133 RESID 32 (N): CA 54.845 54.845 54.111 0.734 RESID 32 (N): CB 36.966 36.966 36.287 0.679 RESID 32 (N): H 7.637 7.637 7.451 0.186 RESID 33 (V): N 119.649 119.649 119.487 0.162 RESID 33 (V): HA 3.508 3.508 4.198 -0.690 RESID 33 (V): C 176.639 176.639 174.836 1.803 RESID 33 (V): CA 62.163 62.163 60.971 1.192 RESID 33 (V): CB 31.566 31.566 33.696 -2.130 RESID 33 (V): H 8.003 8.003 7.967 0.036 RESID 34 (D): N 128.347 128.347 127.516 0.831 RESID 34 (D): HA 4.381 4.381 4.686 -0.305 RESID 34 (D): C 172.933 172.933 175.236 -2.303 RESID 34 (D): CA 54.311 54.311 54.896 -0.585 RESID 34 (D): CB 39.063 39.063 40.030 -0.967 RESID 34 (D): H 8.469 8.469 8.561 -0.092 RESID 35 (L): N 127.456 127.456 125.243 2.213 RESID 35 (L): HA 4.391 4.391 4.538 -0.147 RESID 35 (L): C 174.747 174.747 175.599 -0.852 RESID 35 (L): CA 54.105 54.105 53.739 0.366 RESID 35 (L): H 7.864 7.864 7.747 0.117 RESID 49 (H): HA 4.857 4.857 4.520 0.337 RESID 49 (H): C 173.176 173.176 174.054 -0.878 RESID 49 (H): CA 55.342 55.342 55.514 -0.172 RESID 49 (H): CB 29.958 29.958 29.942 0.016 RESID 50 (V): N 119.554 119.554 114.198 5.356 RESID 50 (V): HA 4.327 4.327 4.565 -0.238 RESID 50 (V): C 172.122 172.122 173.670 -1.548 RESID 50 (V): CA 59.245 59.245 60.609 -1.364 RESID 50 (V): CB 35.976 35.976 34.902 1.074 RESID 50 (V): H 9.210 9.210 8.427 0.783 RESID 51 (I): N 121.739 121.739 121.853 -0.114 RESID 51 (I): HA 4.021 4.021 4.480 -0.459 RESID 51 (I): C 175.868 175.868 174.117 1.751 RESID 51 (I): CA 61.108 61.108 60.344 0.764 RESID 51 (I): CB 39.340 39.340 38.678 0.661 RESID 51 (I): H 8.279 8.279 8.373 -0.094 RESID 52 (I): N 126.048 126.048 123.928 2.120 RESID 52 (I): HA 4.027 4.027 4.556 -0.529 RESID 52 (I): C 176.343 176.343 174.702 1.641 RESID 52 (I): CA 58.856 58.856 58.194 0.662 RESID 52 (I): CB 35.576 35.576 40.619 -5.043 RESID 52 (I): H 8.454 8.454 7.919 0.535 RESID 53 (D): N 127.679 127.679 117.723 9.956 RESID 53 (D): C 176.811 176.811 176.676 0.135 RESID 53 (D): CA 54.125 54.125 53.106 1.019 RESID 53 (D): CB 44.609 44.609 40.512 4.097 RESID 53 (D): H 7.698 7.698 8.391 -0.693 RESID 54 (P): HA 4.188 4.188 4.428 -0.240 RESID 54 (P): C 178.175 178.175 178.298 -0.123 RESID 54 (P): CA 66.346 66.346 64.829 1.517 RESID 54 (P): CB 32.210 32.210 32.190 0.020 RESID 55 (S): N 113.470 113.470 112.946 0.524 RESID 55 (S): HA 4.282 4.282 4.482 -0.200 RESID 55 (S): C 174.884 174.884 175.415 -0.531 RESID 55 (S): CA 61.090 61.090 60.235 0.855 RESID 55 (S): CB 62.971 62.971 63.114 -0.143 RESID 55 (S): H 8.853 8.853 8.403 0.450 RESID 56 (W): N 120.568 120.568 121.224 -0.656 RESID 56 (W): HA 4.467 4.467 4.765 -0.298 RESID 56 (W): C 176.386 176.386 177.144 -0.758 RESID 56 (W): CA 58.465 58.465 58.563 -0.098 RESID 56 (W): CB 33.371 33.371 30.251 3.120 RESID 56 (W): H 8.656 8.656 7.834 0.822 RESID 57 (Y): N 121.686 121.686 122.563 -0.877 RESID 57 (Y): HA 3.716 3.716 4.052 -0.336 RESID 57 (Y): C 176.621 176.621 177.114 -0.493 RESID 57 (Y): CA 64.137 64.137 61.950 2.188 RESID 57 (Y): CB 38.967 38.967 38.443 0.524 RESID 57 (Y): H 7.329 7.329 8.149 -0.820 RESID 58 (D): N 119.983 119.983 118.043 1.940 RESID 58 (D): HA 4.390 4.390 4.160 0.230 RESID 58 (D): C 178.509 178.509 177.998 0.511 RESID 58 (D): CA 57.914 57.914 56.175 1.739 RESID 58 (D): CB 39.741 39.741 40.484 -0.743 RESID 58 (D): H 9.033 9.033 8.171 0.862 RESID 59 (I): N 122.534 122.534 120.034 2.500 RESID 59 (I): HA 3.809 3.809 3.803 0.006 RESID 59 (I): C 178.418 178.418 177.838 0.580 RESID 59 (I): CA 64.650 64.650 64.444 0.206 RESID 59 (I): CB 38.514 38.514 38.274 0.240 RESID 59 (I): H 7.894 7.894 7.437 0.457 RESID 60 (V): N 118.811 118.811 117.476 1.335 RESID 60 (V): HA 3.459 3.459 3.868 -0.409 RESID 60 (V): C 178.294 178.294 177.955 0.339 RESID 60 (V): CA 67.819 67.819 65.225 2.594 RESID 60 (V): CB 31.268 31.268 30.579 0.689 RESID 60 (V): H 8.265 8.265 8.436 -0.171 RESID 61 (E): N 121.332 121.332 119.507 1.825 RESID 61 (E): HA 3.625 3.625 3.953 -0.328 RESID 61 (E): C 177.407 177.407 177.107 0.300 RESID 61 (E): CA 59.055 59.055 58.945 0.110 RESID 61 (E): CB 28.425 28.425 29.547 -1.121 RESID 61 (E): H 8.036 8.036 7.992 0.044 RESID 62 (Q): N 117.653 117.653 115.164 2.489 RESID 62 (Q): HA 3.734 3.734 4.120 -0.386 RESID 62 (Q): C 177.586 177.586 177.131 0.455 RESID 62 (Q): CA 58.476 58.476 57.724 0.752 RESID 62 (Q): CB 28.100 28.100 28.831 -0.730 RESID 62 (Q): H 7.912 7.912 7.220 0.692 RESID 63 (H): N 113.347 113.347 119.590 -6.243 RESID 63 (H): HA 4.438 4.438 4.499 -0.061 RESID 63 (H): C 177.626 177.626 175.170 2.456 RESID 63 (H): CA 56.824 56.824 57.610 -0.786 RESID 63 (H): CB 31.805 31.805 30.427 1.378 RESID 63 (H): H 6.929 6.929 8.338 -1.409 RESID 64 (N): N 121.506 121.506 118.310 3.196 RESID 64 (N): HA 5.081 5.081 4.623 0.458 RESID 64 (N): C 172.577 172.577 174.379 -1.802 RESID 64 (N): CA 52.317 52.317 52.474 -0.157 RESID 64 (N): CB 40.113 40.113 38.964 1.149 RESID 64 (N): H 7.875 7.875 7.636 0.239 RESID 65 (E): N 126.101 126.101 124.037 2.064 RESID 65 (E): HA 4.132 4.132 4.153 -0.021 RESID 65 (E): C 176.297 176.297 176.416 -0.119 RESID 65 (E): CA 57.575 57.575 56.600 0.975 RESID 65 (E): CB 30.195 30.195 30.238 -0.043 RESID 65 (E): H 8.791 8.791 8.505 0.286 RESID 66 (I): N 125.274 125.274 119.261 6.013 RESID 66 (I): HA 3.995 3.995 4.420 -0.425 RESID 66 (I): C 176.257 176.257 175.148 1.109 RESID 66 (I): CA 62.046 62.046 60.248 1.798 RESID 66 (I): CB 37.899 37.899 39.382 -1.483 RESID 66 (I): H 8.973 8.973 8.102 0.871 RESID 67 (S): N 125.487 125.487 120.991 4.496 RESID 67 (S): HA 4.439 4.439 4.555 -0.116 RESID 67 (S): C 174.736 174.736 175.234 -0.498 RESID 67 (S): CA 58.127 58.127 57.391 0.737 RESID 67 (S): CB 66.057 66.057 64.497 1.560 RESID 67 (S): H 8.585 8.585 8.350 0.235 RESID 68 (D): N 122.043 122.043 121.736 0.307 RESID 68 (D): HA 4.309 4.309 4.373 -0.064 RESID 68 (D): C 178.298 178.298 177.998 0.300 RESID 68 (D): CA 57.596 57.596 57.394 0.202 RESID 68 (D): CB 40.548 40.548 40.547 0.001 RESID 68 (D): H 8.929 8.929 8.803 0.126 RESID 69 (E): N 118.225 118.225 118.153 0.072 RESID 69 (E): HA 3.960 3.960 4.074 -0.114 RESID 69 (E): C 178.938 178.938 178.571 0.367 RESID 69 (E): CA 60.728 60.728 58.907 1.821 RESID 69 (E): CB 29.492 29.492 29.119 0.373 RESID 69 (E): H 8.852 8.852 8.367 0.485 RESID 70 (E): N 121.051 121.051 121.062 -0.011 RESID 70 (E): HA 3.820 3.820 4.093 -0.273 RESID 70 (E): C 177.857 177.857 178.544 -0.687 RESID 70 (E): CA 59.443 59.443 58.991 0.452 RESID 70 (E): CB 28.344 28.344 29.172 -0.828 RESID 70 (E): H 7.923 7.923 8.231 -0.308 RESID 71 (N): N 118.461 118.461 116.716 1.745 RESID 71 (N): HA 4.360 4.360 4.411 -0.051 RESID 71 (N): C 177.621 177.621 176.882 0.739 RESID 71 (N): CA 56.919 56.919 55.733 1.185 RESID 71 (N): CB 38.688 38.688 38.678 0.010 RESID 71 (N): H 7.988 7.988 8.299 -0.311 RESID 72 (D): N 118.807 118.807 119.627 -0.820 RESID 72 (D): HA 4.249 4.249 4.530 -0.281 RESID 72 (D): C 178.772 178.772 178.397 0.375 RESID 72 (D): CA 57.507 57.507 56.259 1.248 RESID 72 (D): CB 40.932 40.932 41.173 -0.241 RESID 72 (D): H 8.129 8.129 7.585 0.544 RESID 73 (M): N 117.610 117.610 121.097 -3.487 RESID 73 (M): HA 4.415 4.415 4.263 0.152 RESID 73 (M): C 180.694 180.694 177.648 3.046 RESID 73 (M): CA 56.144 56.144 57.163 -1.020 RESID 73 (M): CB 34.126 34.126 32.578 1.548 RESID 73 (M): H 7.523 7.523 7.706 -0.183 RESID 74 (L): N 123.258 123.258 119.252 4.006 RESID 74 (L): HA 3.768 3.768 4.008 -0.240 RESID 74 (L): C 178.471 178.471 177.594 0.877 RESID 74 (L): CA 57.865 57.865 57.600 0.265 RESID 74 (L): CB 41.013 41.013 41.929 -0.916 RESID 74 (L): H 8.850 8.850 7.856 0.994 RESID 75 (D): N 115.491 115.491 118.750 -3.259 RESID 75 (D): HA 4.320 4.320 4.424 -0.104 RESID 75 (D): C 177.521 177.521 177.182 0.339 RESID 75 (D): CA 57.000 57.000 56.355 0.645 RESID 75 (D): CB 41.163 41.163 41.136 0.027 RESID 75 (D): H 7.439 7.439 7.810 -0.371 RESID 76 (L): N 116.660 116.660 119.391 -2.731 RESID 76 (L): HA 4.280 4.280 4.373 -0.093 RESID 76 (L): C 177.224 177.224 176.837 0.387 RESID 76 (L): CA 54.067 54.067 55.121 -1.054 RESID 76 (L): CB 42.211 42.211 42.551 -0.340 RESID 76 (L): H 7.039 7.039 7.321 -0.282 RESID 77 (A): N 123.914 123.914 122.279 1.635 RESID 77 (A): HA 4.074 4.074 4.072 0.002 RESID 77 (A): C 177.216 177.216 176.655 0.561 RESID 77 (A): CA 52.304 52.304 53.224 -0.919 RESID 77 (A): CB 18.204 18.204 18.698 -0.494 RESID 77 (A): H 7.736 7.736 7.098 0.638 RESID 78 (F): N 122.688 122.688 122.410 0.278 RESID 78 (F): HA 4.415 4.415 4.577 -0.162 RESID 78 (F): C 176.460 176.460 176.531 -0.071 RESID 78 (F): CA 57.752 57.752 58.007 -0.255 RESID 78 (F): CB 39.221 39.221 41.271 -2.050 RESID 78 (F): H 8.310 8.310 8.047 0.263 RESID 79 (G): N 112.822 112.822 111.799 1.023 RESID 79 (G): C 174.510 174.510 173.952 0.558 RESID 79 (G): CA 46.279 46.279 44.796 1.483 RESID 79 (G): H 8.383 8.383 8.650 -0.267 RESID 80 (L): N 118.988 118.988 123.288 -4.300 RESID 80 (L): HA 3.754 3.754 4.474 -0.720 RESID 80 (L): C 176.528 176.528 176.956 -0.428 RESID 80 (L): CA 56.497 56.497 54.957 1.540 RESID 80 (L): CB 42.808 42.808 42.839 -0.031 RESID 80 (L): H 6.978 6.978 7.788 -0.810 RESID 81 (T): N 118.057 118.057 111.838 6.219 RESID 81 (T): HA 4.857 4.857 4.355 0.502 RESID 81 (T): C 175.739 175.739 174.828 0.911 RESID 81 (T): CA 60.194 60.194 61.000 -0.806 RESID 81 (T): CB 73.868 73.868 69.826 4.042 RESID 81 (T): H 9.176 9.176 8.140 1.036 RESID 82 (D): N 118.080 118.080 119.096 -1.016 RESID 82 (D): HA 4.379 4.379 4.358 0.021 RESID 82 (D): C 176.700 176.700 176.600 0.100 RESID 82 (D): CA 55.835 55.835 55.870 -0.035 RESID 82 (D): CB 40.675 40.675 40.709 -0.034 RESID 82 (D): H 8.679 8.679 8.778 -0.099 RESID 83 (T): N 107.059 107.059 107.266 -0.207 RESID 83 (T): HA 4.253 4.253 4.170 0.083 RESID 83 (T): C 174.494 174.494 174.228 0.266 RESID 83 (T): CA 59.749 59.749 62.168 -2.419 RESID 83 (T): CB 66.801 66.801 69.135 -2.334 RESID 83 (T): H 7.893 7.893 7.779 0.114 RESID 84 (S): N 121.526 121.526 116.349 5.177 RESID 84 (S): HA 5.080 5.080 4.489 0.591 RESID 84 (S): C 173.561 173.561 173.868 -0.307 RESID 84 (S): CA 61.844 61.844 57.423 4.421 RESID 84 (S): CB 64.933 64.933 64.858 0.075 RESID 84 (S): H 6.993 6.993 7.245 -0.252 RESID 85 (R): N 118.632 118.632 123.062 -4.430 RESID 85 (R): HA 4.809 4.809 4.843 -0.034 RESID 85 (R): C 175.213 175.213 175.091 0.122 RESID 85 (R): CA 52.209 52.209 54.885 -2.676 RESID 85 (R): CB 35.685 35.685 32.182 3.503 RESID 85 (R): H 9.358 9.358 7.844 1.514 RESID 86 (L): N 120.203 120.203 122.648 -2.445 RESID 86 (L): H 9.122 9.122 8.504 0.618 RESID 89 (Q): HA 4.188 4.188 4.493 -0.305 RESID 89 (Q): C 173.992 173.992 175.440 -1.448 RESID 89 (Q): CA 53.850 53.850 54.380 -0.530 RESID 89 (Q): CB 29.721 29.721 28.791 0.930 RESID 90 (I): N 117.060 117.060 117.247 -0.187 RESID 90 (I): HA 3.787 3.787 3.774 0.013 RESID 90 (I): C 173.762 173.762 174.608 -0.846 RESID 90 (I): CA 58.765 58.765 61.889 -3.124 RESID 90 (I): CB 37.268 37.268 35.752 1.516 RESID 90 (I): H 6.736 6.736 8.218 -1.482 RESID 91 (I): N 128.173 128.173 118.286 9.887 RESID 91 (I): HA 3.895 3.895 4.616 -0.721 RESID 91 (I): C 175.955 175.955 175.813 0.142 RESID 91 (I): CA 60.160 60.160 58.965 1.195 RESID 91 (I): CB 37.104 37.104 37.728 -0.624 RESID 91 (I): H 8.157 8.157 7.798 0.359 RESID 92 (L): N 127.403 127.403 123.875 3.528 RESID 92 (L): HA 4.105 4.105 4.478 -0.373 RESID 92 (L): C 174.391 174.391 176.653 -2.262 RESID 92 (L): CA 54.805 54.805 55.326 -0.521 RESID 92 (L): CB 40.594 40.594 42.452 -1.858 RESID 92 (L): H 8.979 8.979 8.428 0.551 RESID 93 (T): N 110.385 110.385 110.052 0.333 RESID 93 (T): HA 4.760 4.760 5.022 -0.262 RESID 93 (T): C 176.119 176.119 175.387 0.732 RESID 93 (T): CA 59.059 59.059 59.475 -0.416 RESID 93 (T): CB 72.517 72.517 71.624 0.893 RESID 93 (T): H 6.270 6.270 8.140 -1.870 RESID 94 (K): N 120.484 120.484 123.802 -3.318 RESID 94 (K): HA 3.684 3.684 4.025 -0.341 RESID 94 (K): C 177.634 177.634 177.661 -0.027 RESID 94 (K): CA 59.586 59.586 58.869 0.717 RESID 94 (K): CB 31.690 31.690 31.880 -0.190 RESID 94 (K): H 9.071 9.071 8.843 0.228 RESID 95 (E): N 118.365 118.365 119.801 -1.436 RESID 95 (E): HA 3.960 3.960 4.104 -0.144 RESID 95 (E): C 176.639 176.639 177.704 -1.065 RESID 95 (E): CA 59.480 59.480 58.771 0.709 RESID 95 (E): CB 28.224 28.224 29.319 -1.095 RESID 95 (E): H 8.422 8.422 8.103 0.319 RESID 96 (L): N 116.407 116.407 119.356 -2.949 RESID 96 (L): HA 4.453 4.453 4.336 0.117 RESID 96 (L): C 174.106 174.106 176.108 -2.002 RESID 96 (L): CA 53.499 53.499 53.918 -0.419 RESID 96 (L): CB 40.899 40.899 41.435 -0.536 RESID 96 (L): H 7.727 7.727 7.402 0.325 RESID 97 (D): N 116.722 116.722 120.180 -3.458 RESID 97 (D): HA 4.012 4.012 4.244 -0.232 RESID 97 (D): C 175.803 175.803 177.819 -2.016 RESID 97 (D): CA 56.511 56.511 54.885 1.626 RESID 97 (D): CB 41.691 41.691 40.198 1.493 RESID 97 (D): H 7.046 7.046 7.820 -0.774 RESID 98 (G): N 117.545 117.545 112.783 4.762 RESID 98 (G): C 173.481 173.481 173.605 -0.124 RESID 98 (G): CA 44.602 44.602 45.090 -0.488 RESID 98 (G): H 8.957 8.957 8.362 0.595 RESID 99 (L): N 122.555 122.555 121.868 0.687 RESID 99 (L): C 173.036 173.036 175.830 -2.794 RESID 99 (L): CA 55.737 55.737 53.717 2.020 RESID 99 (L): CB 42.087 42.087 43.739 -1.652 RESID 99 (L): H 7.239 7.239 7.844 -0.605 RESID 100 (C): N 121.421 121.421 120.729 0.692 RESID 100 (C): HA 5.219 5.219 4.990 0.229 RESID 100 (C): C 172.184 172.184 174.163 -1.979 RESID 100 (C): CA 54.042 54.042 57.111 -3.069 RESID 100 (C): CB 45.330 45.330 28.564 16.766 RESID 100 (C): H 5.355 5.355 8.335 -2.980 RESID 101 (V): N 121.510 121.510 119.190 2.320 RESID 101 (V): HA 4.435 4.435 4.723 -0.288 RESID 101 (V): C 172.314 172.314 174.438 -2.124 RESID 101 (V): CA 59.936 59.936 58.526 1.410 RESID 101 (V): CB 34.396 34.396 34.447 -0.051 RESID 101 (V): H 8.691 8.691 8.520 0.171 RESID 102 (I): N 126.427 126.427 119.647 6.780 RESID 102 (I): HA 4.505 4.505 4.566 -0.061 RESID 102 (I): C 175.584 175.584 176.877 -1.293 RESID 102 (I): CA 60.603 60.603 59.215 1.389 RESID 102 (I): CB 40.383 40.383 38.092 2.291 RESID 102 (I): H 9.582 9.582 8.097 1.485 RESID 103 (L): N 127.589 127.589 126.332 1.257 RESID 103 (L): HA 4.665 4.665 4.445 0.220 RESID 103 (L): C 174.725 174.725 176.633 -1.908 RESID 103 (L): CA 52.048 52.048 54.802 -2.754 RESID 103 (L): CB 40.970 40.970 41.194 -0.224 RESID 103 (L): H 8.321 8.321 7.938 0.383 RESID 104 (P): HA 4.306 4.306 4.416 -0.110 RESID 104 (P): C 176.389 176.389 176.994 -0.605 RESID 104 (P): CA 62.963 62.963 64.172 -1.209 RESID 104 (P): CB 32.265 32.265 33.000 -0.735 RESID 105 (T): N 113.257 113.257 110.493 2.764 RESID 105 (T): HA 4.139 4.139 4.562 -0.423 RESID 105 (T): C 174.080 174.080 172.758 1.322 RESID 105 (T): CA 62.593 62.593 61.029 1.564 RESID 105 (T): CB 69.871 69.871 71.136 -1.266 RESID 105 (T): H 8.108 8.108 7.823 0.285 RESID 106 (E): N 122.035 122.035 122.217 -0.182 RESID 106 (E): HA 4.352 4.352 4.264 0.088 RESID 106 (E): C 176.012 176.012 175.436 0.576 RESID 106 (E): CA 56.393 56.393 57.441 -1.048 RESID 106 (E): CB 31.113 31.113 29.470 1.643 RESID 106 (E): H 8.291 8.291 8.561 -0.270 RESID 107 (T): N 115.185 115.185 119.197 -4.012 RESID 107 (T): HA 4.240 4.240 4.497 -0.257 RESID 107 (T): C 174.345 174.345 173.865 0.480 RESID 107 (T): CA 61.839 61.839 60.596 1.243 RESID 107 (T): CB 70.027 70.027 70.480 -0.453 RESID 107 (T): H 8.308 8.308 8.055 0.253 RESID 108 (R): N 122.789 122.789 121.499 1.290 RESID 108 (R): HA 4.133 4.133 4.350 -0.217 RESID 108 (R): C 175.543 175.543 175.741 -0.198 RESID 108 (R): CA 56.088 56.088 55.942 0.146 RESID 108 (R): CB 30.906 30.906 31.033 -0.127 RESID 108 (R): H 8.289 8.289 8.659 -0.370 RESID 109 (N): N 120.177 120.177 118.925 1.252 RESID 109 (N): HA 4.579 4.579 4.469 0.110 RESID 109 (N): C 175.106 175.106 174.170 0.936 RESID 109 (N): CA 53.134 53.134 53.793 -0.659 RESID 109 (N): CB 38.735 38.735 38.623 0.112 RESID 109 (N): H 8.365 8.365 8.099 0.266 RESID 110 (I): N 120.936 120.936 120.005 0.931 RESID 110 (I): HA 4.070 4.070 4.127 -0.057 RESID 110 (I): C 175.914 175.914 174.084 1.830 RESID 110 (I): CA 61.340 61.340 61.960 -0.620 RESID 110 (I): CB 38.861 38.861 38.904 -0.043 RESID 110 (I): H 7.983 7.983 8.012 -0.029 RESID 111 (S): N 118.751 118.751 123.096 -4.345 RESID 111 (S): HA 4.340 4.340 4.703 -0.363 RESID 111 (S): C 173.977 173.977 172.513 1.464 RESID 111 (S): CA 58.315 58.315 58.444 -0.130 RESID 111 (S): CB 63.845 63.845 65.105 -1.260 RESID 111 (S): H 8.176 8.176 8.066 0.110 RESID 112 (F): N 122.536 122.536 121.320 1.216 RESID 112 (F): HA 4.555 4.555 4.927 -0.372 RESID 112 (F): C 175.282 175.282 175.232 0.050 RESID 112 (F): CA 57.743 57.743 57.497 0.246 RESID 112 (F): CB 39.708 39.708 38.991 0.717 RESID 112 (F): H 8.118 8.118 8.545 -0.427 RESID 113 (V): N 122.561 122.561 120.164 2.397 RESID 113 (V): HA 3.922 3.922 4.403 -0.481 RESID 113 (V): C 175.447 175.447 175.861 -0.414 RESID 113 (V): CA 62.237 62.237 61.430 0.807 RESID 113 (V): CB 32.899 32.899 34.770 -1.871 RESID 113 (V): H 7.907 7.907 8.147 -0.240 RESID 114 (K): N 125.629 125.629 125.336 0.293 RESID 114 (K): HA 4.208 4.208 4.483 -0.275 RESID 114 (K): C 176.039 176.039 175.840 0.199 RESID 114 (K): CA 56.316 56.316 55.303 1.013 RESID 114 (K): CB 33.152 33.152 30.669 2.483 RESID 114 (K): H 8.283 8.283 8.590 -0.307 RESID 115 (N): N 121.240 121.240 120.595 0.645 RESID 115 (N): HA 4.672 4.672 4.572 0.100 RESID 115 (N): C 174.230 174.230 175.363 -1.133 RESID 115 (N): CA 53.356 53.356 53.748 -0.392 RESID 115 (N): CB 39.079 39.079 38.945 0.134 RESID 115 (N): H 8.452 8.452 7.783 0.669 N HA C CA CB H RESID 3 (L): 3.055 0.234 2.047 -0.387 -2.871 0.660 RESID 4 (I): 3.138 0.246 0.002 -0.676 -0.394 0.597 RESID 5 (T): 1.086 0.578 -0.760 -0.133 1.759 0.880 RESID 6 (F): -3.343 -0.062 0.732 -0.150 2.726 0.787 RESID 7 (I): 0.749 0.396 0.769 -0.601 -0.485 0.589 RESID 8 (S): 3.036 ----- 0.091 3.942 0.016 0.565 RESID 9 (P): ----- -0.157 0.213 0.773 0.415 ----- RESID 10 (D): -2.343 -0.211 0.182 -0.044 -0.515 -0.344 RESID 11 (G): 1.648 ----- 0.051 -0.540 ----- 0.702 RESID 12 (S): 1.141 -0.321 -0.899 0.513 -0.037 0.647 RESID 13 (R): 1.975 0.482 0.475 -0.746 1.004 0.125 RESID 14 (K): -1.847 -0.447 -1.553 1.384 2.371 -0.869 RESID 15 (T): 5.500 0.056 -0.098 0.491 0.125 -0.388 RESID 16 (Y): 3.616 0.088 -0.053 0.414 4.070 1.769 RESID 17 (E): -4.219 0.217 -0.234 -1.887 1.227 -0.429 RESID 18 (A): -1.285 -0.485 1.050 -1.155 0.289 0.105 RESID 19 (Y): 1.922 0.007 0.953 -1.318 -3.371 0.044 RESID 20 (D): 0.885 -0.540 0.632 1.104 1.070 -0.264 RESID 21 (G): 2.748 ----- -0.194 -0.447 ----- 0.573 RESID 22 (E): 0.937 0.019 -0.925 -0.051 0.105 0.079 RESID 23 (T): -9.623 1.064 0.849 -1.613 2.381 -0.124 RESID 24 (L): -3.889 0.096 -0.672 -0.426 0.520 -0.469 RESID 25 (L): -2.643 -0.077 -2.571 -0.706 0.904 -0.893 RESID 26 (S): 1.221 -0.040 1.214 0.103 -0.481 0.067 RESID 27 (L): -0.042 -0.343 1.074 1.065 0.088 0.485 RESID 28 (A): -0.212 -0.605 0.620 -0.699 0.485 0.154 RESID 29 (H): -0.649 0.239 1.059 -1.834 -1.034 0.885 RESID 30 (R): 0.535 0.021 -1.616 1.123 0.256 0.313 RESID 31 (N): -1.251 -0.153 -1.605 -0.069 1.227 -1.076 RESID 32 (N): 0.358 0.060 0.133 0.734 0.679 0.186 RESID 33 (V): 0.162 -0.690 1.803 1.192 -2.130 0.036 RESID 34 (D): 0.831 -0.305 -2.303 -0.585 -0.967 -0.092 RESID 35 (L): 2.213 -0.147 -0.852 0.366 ----- 0.117 RESID 49 (H): ----- 0.337 -0.878 -0.172 0.016 ----- RESID 50 (V): 5.356 -0.238 -1.548 -1.364 1.074 0.783 RESID 51 (I): -0.114 -0.459 1.751 0.764 0.661 -0.094 RESID 52 (I): 2.120 -0.529 1.641 0.662 -5.043 0.535 RESID 53 (D): 9.956 ----- 0.135 1.019 4.097 -0.693 RESID 54 (P): ----- -0.240 -0.123 1.517 0.020 ----- RESID 55 (S): 0.524 -0.200 -0.531 0.855 -0.143 0.450 RESID 56 (W): -0.656 -0.298 -0.758 -0.098 3.120 0.822 RESID 57 (Y): -0.877 -0.336 -0.493 2.188 0.524 -0.820 RESID 58 (D): 1.940 0.230 0.511 1.739 -0.743 0.862 RESID 59 (I): 2.500 0.006 0.580 0.206 0.240 0.457 RESID 60 (V): 1.335 -0.409 0.339 2.594 0.689 -0.171 RESID 61 (E): 1.825 -0.328 0.300 0.110 -1.121 0.044 RESID 62 (Q): 2.489 -0.386 0.455 0.752 -0.730 0.692 RESID 63 (H): -6.243 -0.061 2.456 -0.786 1.378 -1.409 RESID 64 (N): 3.196 0.458 -1.802 -0.157 1.149 0.239 RESID 65 (E): 2.064 -0.021 -0.119 0.975 -0.043 0.286 RESID 66 (I): 6.013 -0.425 1.109 1.798 -1.483 0.871 RESID 67 (S): 4.496 -0.116 -0.498 0.737 1.560 0.235 RESID 68 (D): 0.307 -0.064 0.300 0.202 0.001 0.126 RESID 69 (E): 0.072 -0.114 0.367 1.821 0.373 0.485 RESID 70 (E): -0.011 -0.273 -0.687 0.452 -0.828 -0.308 RESID 71 (N): 1.745 -0.051 0.739 1.185 0.010 -0.311 RESID 72 (D): -0.820 -0.281 0.375 1.248 -0.241 0.544 RESID 73 (M): -3.487 0.152 3.046 -1.020 1.548 -0.183 RESID 74 (L): 4.006 -0.240 0.877 0.265 -0.916 0.994 RESID 75 (D): -3.259 -0.104 0.339 0.645 0.027 -0.371 RESID 76 (L): -2.731 -0.093 0.387 -1.054 -0.340 -0.282 RESID 77 (A): 1.635 0.002 0.561 -0.919 -0.494 0.638 RESID 78 (F): 0.278 -0.162 -0.071 -0.255 -2.050 0.263 RESID 79 (G): 1.023 ----- 0.558 1.483 ----- -0.267 RESID 80 (L): -4.300 -0.720 -0.428 1.540 -0.031 -0.810 RESID 81 (T): 6.219 0.502 0.911 -0.806 4.042 1.036 RESID 82 (D): -1.016 0.021 0.100 -0.035 -0.034 -0.099 RESID 83 (T): -0.207 0.083 0.266 -2.419 -2.334 0.114 RESID 84 (S): 5.177 0.591 -0.307 4.421 0.075 -0.252 RESID 85 (R): -4.430 -0.034 0.122 -2.676 3.503 1.514 RESID 86 (L): -2.445 ----- ----- ----- ----- 0.618 RESID 89 (Q): ----- -0.305 -1.448 -0.530 0.930 ----- RESID 90 (I): -0.187 0.013 -0.846 -3.124 1.516 -1.482 RESID 91 (I): 9.887 -0.721 0.142 1.195 -0.624 0.359 RESID 92 (L): 3.528 -0.373 -2.262 -0.521 -1.858 0.551 RESID 93 (T): 0.333 -0.262 0.732 -0.416 0.893 -1.870 RESID 94 (K): -3.318 -0.341 -0.027 0.717 -0.190 0.228 RESID 95 (E): -1.436 -0.144 -1.065 0.709 -1.095 0.319 RESID 96 (L): -2.949 0.117 -2.002 -0.419 -0.536 0.325 RESID 97 (D): -3.458 -0.232 -2.016 1.626 1.493 -0.774 RESID 98 (G): 4.762 ----- -0.124 -0.488 ----- 0.595 RESID 99 (L): 0.687 ----- -2.794 2.020 -1.652 -0.605 RESID 100 (C): 0.692 0.229 -1.979 -3.069 16.766 -2.980 RESID 101 (V): 2.320 -0.288 -2.124 1.410 -0.051 0.171 RESID 102 (I): 6.780 -0.061 -1.293 1.389 2.291 1.485 RESID 103 (L): 1.257 0.220 -1.908 -2.754 -0.224 0.383 RESID 104 (P): ----- -0.110 -0.605 -1.209 -0.735 ----- RESID 105 (T): 2.764 -0.423 1.322 1.564 -1.266 0.285 RESID 106 (E): -0.182 0.088 0.576 -1.048 1.643 -0.270 RESID 107 (T): -4.012 -0.257 0.480 1.243 -0.453 0.253 RESID 108 (R): 1.290 -0.217 -0.198 0.146 -0.127 -0.370 RESID 109 (N): 1.252 0.110 0.936 -0.659 0.112 0.266 RESID 110 (I): 0.931 -0.057 1.830 -0.620 -0.043 -0.029 RESID 111 (S): -4.345 -0.363 1.464 -0.130 -1.260 0.110 RESID 112 (F): 1.216 -0.372 0.050 0.246 0.717 -0.427 RESID 113 (V): 2.397 -0.481 -0.414 0.807 -1.871 -0.240 RESID 114 (K): 0.293 -0.275 0.199 1.013 2.483 -0.307 RESID 115 (N): 0.645 0.100 -1.133 -0.392 0.134 0.669 DATA CS_STAT_INFO N RMS: 3.217 ppm Count: 93 Average Difference: -0.648 +/- 3.169 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 99 Average Difference: 0.081 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 98 Average Difference: 0.061 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 98 Average Difference: -0.146 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 2.316 ppm Count: 93 Average Difference: -0.353 +/- 2.302 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 93 Average Difference: -0.092 +/- 0.705 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.138 4.138 4.504 -0.366 RESID 2 (P): C 174.711 174.711 174.973 -0.262 RESID 2 (P): CA 61.918 61.918 62.861 -0.943 RESID 2 (P): CB 31.604 31.604 32.846 -1.242 RESID 3 (L): N 122.430 122.430 119.274 3.156 RESID 3 (L): HA 4.840 4.840 4.590 0.250 RESID 3 (L): C 176.954 176.954 175.156 1.798 RESID 3 (L): CA 53.697 53.697 54.038 -0.341 RESID 3 (L): CB 42.404 42.404 45.145 -2.741 RESID 3 (L): H 8.745 8.745 8.147 0.598 RESID 4 (I): N 125.237 125.237 124.084 1.153 RESID 4 (I): HA 4.465 4.465 4.418 0.047 RESID 4 (I): C 174.949 174.949 175.084 -0.135 RESID 4 (I): CA 57.967 57.967 58.315 -0.348 RESID 4 (I): CB 38.795 38.795 39.315 -0.520 RESID 4 (I): H 8.824 8.824 7.930 0.894 RESID 5 (T): N 124.237 124.237 123.355 0.882 RESID 5 (T): HA 5.133 5.133 4.304 0.829 RESID 5 (T): C 172.705 172.705 173.745 -1.040 RESID 5 (T): CA 61.945 61.945 62.986 -1.041 RESID 5 (T): CB 70.736 70.736 68.897 1.839 RESID 5 (T): H 8.802 8.802 8.017 0.785 RESID 6 (F): N 124.358 124.358 127.786 -3.428 RESID 6 (F): HA 5.244 5.244 5.363 -0.119 RESID 6 (F): C 176.172 176.172 175.809 0.363 RESID 6 (F): CA 56.309 56.309 55.343 0.966 RESID 6 (F): CB 42.111 42.111 40.115 1.996 RESID 6 (F): H 9.239 9.239 8.119 1.120 RESID 7 (I): N 126.251 126.251 124.062 2.189 RESID 7 (I): HA 4.847 4.847 4.634 0.213 RESID 7 (I): C 176.608 176.608 175.774 0.834 RESID 7 (I): CA 60.317 60.317 60.409 -0.092 RESID 7 (I): CB 38.252 38.252 38.486 -0.234 RESID 7 (I): H 9.509 9.509 8.072 1.437 RESID 8 (S): N 124.211 124.211 121.913 2.298 RESID 8 (S): C 174.143 174.143 174.917 -0.774 RESID 8 (S): CA 59.506 59.506 55.621 3.885 RESID 8 (S): CB 62.938 62.938 64.440 -1.502 RESID 8 (S): H 8.880 8.880 8.534 0.346 RESID 9 (P): HA 4.326 4.326 4.458 -0.132 RESID 9 (P): C 176.530 176.530 176.880 -0.350 RESID 9 (P): CA 65.685 65.685 64.287 1.398 RESID 9 (P): CB 31.920 31.920 31.734 0.186 RESID 10 (D): N 113.865 113.865 118.221 -4.356 RESID 10 (D): HA 4.413 4.413 4.691 -0.278 RESID 10 (D): C 177.083 177.083 176.852 0.231 RESID 10 (D): CA 53.302 53.302 53.437 -0.135 RESID 10 (D): CB 39.571 39.571 40.583 -1.012 RESID 10 (D): H 7.667 7.667 7.915 -0.248 RESID 11 (G): N 109.808 109.808 107.650 2.158 RESID 11 (G): C 174.638 174.638 174.491 0.147 RESID 11 (G): CA 44.844 44.844 45.830 -0.986 RESID 11 (G): H 8.538 8.538 7.852 0.686 RESID 12 (S): N 118.381 118.381 115.650 2.731 RESID 12 (S): HA 4.224 4.224 4.805 -0.581 RESID 12 (S): C 172.370 172.370 173.481 -1.111 RESID 12 (S): CA 59.344 59.344 57.659 1.685 RESID 12 (S): CB 63.909 63.909 64.894 -0.985 RESID 12 (S): H 8.233 8.233 7.699 0.534 RESID 13 (R): N 119.429 119.429 118.574 0.855 RESID 13 (R): HA 5.322 5.322 5.353 -0.031 RESID 13 (R): C 175.622 175.622 175.163 0.459 RESID 13 (R): CA 54.652 54.652 54.648 0.004 RESID 13 (R): CB 33.616 33.616 33.505 0.111 RESID 13 (R): H 8.386 8.386 8.372 0.014 RESID 14 (K): N 122.872 122.872 122.561 0.311 RESID 14 (K): HA 4.409 4.409 4.856 -0.447 RESID 14 (K): C 173.900 173.900 175.512 -1.612 RESID 14 (K): CA 55.236 55.236 54.729 0.507 RESID 14 (K): CB 37.200 37.200 35.976 1.224 RESID 14 (K): H 8.313 8.313 9.079 -0.766 RESID 15 (T): N 119.577 119.577 118.789 0.788 RESID 15 (T): HA 5.021 5.021 4.688 0.333 RESID 15 (T): C 173.125 173.125 173.573 -0.448 RESID 15 (T): CA 61.744 61.744 61.832 -0.088 RESID 15 (T): CB 70.674 70.674 69.569 1.105 RESID 15 (T): H 8.058 8.058 8.619 -0.561 RESID 16 (Y): N 124.739 124.739 126.232 -1.493 RESID 16 (Y): HA 4.793 4.793 4.738 0.055 RESID 16 (Y): C 174.110 174.110 174.529 -0.419 RESID 16 (Y): CA 56.177 56.177 57.614 -1.437 RESID 16 (Y): CB 43.856 43.856 42.778 1.078 RESID 16 (Y): H 9.192 9.192 8.126 1.066 RESID 17 (E): N 120.492 120.492 125.618 -5.126 RESID 17 (E): HA 4.402 4.402 4.481 -0.079 RESID 17 (E): C 175.431 175.431 175.434 -0.003 RESID 17 (E): CA 55.885 55.885 57.212 -1.327 RESID 17 (E): CB 30.772 30.772 29.897 0.875 RESID 17 (E): H 8.485 8.485 8.805 -0.320 RESID 18 (A): N 127.314 127.314 126.990 0.324 RESID 18 (A): HA 4.289 4.289 4.894 -0.605 RESID 18 (A): C 176.561 176.561 175.743 0.818 RESID 18 (A): CA 50.368 50.368 51.054 -0.687 RESID 18 (A): CB 22.174 22.174 21.685 0.489 RESID 18 (A): H 8.394 8.394 8.079 0.315 RESID 19 (Y): N 118.845 118.845 118.032 0.813 RESID 19 (Y): HA 4.698 4.698 4.651 0.047 RESID 19 (Y): C 175.697 175.697 174.696 1.001 RESID 19 (Y): CA 55.217 55.217 57.245 -2.028 RESID 19 (Y): CB 38.407 38.407 41.615 -3.208 RESID 19 (Y): H 8.588 8.588 8.735 -0.147 RESID 20 (D): N 121.106 121.106 121.047 0.059 RESID 20 (D): HA 4.176 4.176 4.684 -0.508 RESID 20 (D): C 176.460 176.460 176.382 0.078 RESID 20 (D): CA 55.993 55.993 55.566 0.427 RESID 20 (D): CB 41.290 41.290 40.257 1.033 RESID 20 (D): H 8.280 8.280 8.544 -0.264 RESID 21 (G): N 115.001 115.001 115.442 -0.441 RESID 21 (G): C 173.948 173.948 173.997 -0.049 RESID 21 (G): CA 45.288 45.288 45.772 -0.484 RESID 21 (G): H 9.011 9.011 8.215 0.796 RESID 22 (E): N 121.980 121.980 120.106 1.874 RESID 22 (E): HA 4.517 4.517 4.447 0.070 RESID 22 (E): C 175.114 175.114 176.079 -0.965 RESID 22 (E): CA 55.077 55.077 55.452 -0.375 RESID 22 (E): CB 30.747 30.747 30.673 0.074 RESID 22 (E): H 7.856 7.856 7.587 0.269 RESID 23 (T): N 110.390 110.390 118.991 -8.601 RESID 23 (T): HA 5.382 5.382 4.371 1.011 RESID 23 (T): C 176.857 176.857 175.592 1.265 RESID 23 (T): CA 60.549 60.549 61.415 -0.866 RESID 23 (T): CB 72.554 72.554 70.103 2.451 RESID 23 (T): H 8.234 8.234 8.446 -0.212 RESID 24 (L): N 120.243 120.243 125.851 -5.608 RESID 24 (L): HA 4.022 4.022 4.061 -0.039 RESID 24 (L): C 178.102 178.102 178.054 0.048 RESID 24 (L): CA 58.076 58.076 57.703 0.374 RESID 24 (L): CB 41.982 41.982 42.036 -0.054 RESID 24 (L): H 8.410 8.410 8.881 -0.471 RESID 25 (L): N 116.005 116.005 118.778 -2.773 RESID 25 (L): HA 3.772 3.772 3.806 -0.034 RESID 25 (L): C 176.517 176.517 178.609 -2.092 RESID 25 (L): CA 57.593 57.593 57.784 -0.191 RESID 25 (L): CB 42.559 42.559 41.689 0.870 RESID 25 (L): H 6.645 6.645 7.482 -0.837 RESID 26 (S): N 115.141 115.141 114.637 0.504 RESID 26 (S): HA 4.061 4.061 3.927 0.134 RESID 26 (S): C 177.287 177.287 176.107 1.180 RESID 26 (S): CA 61.413 61.413 60.371 1.042 RESID 26 (S): CB 62.377 62.377 62.794 -0.416 RESID 26 (S): H 7.847 7.847 7.695 0.152 RESID 27 (L): N 122.244 122.244 123.025 -0.781 RESID 27 (L): HA 3.837 3.837 4.021 -0.184 RESID 27 (L): C 179.116 179.116 177.592 1.524 RESID 27 (L): CA 58.435 58.435 57.391 1.044 RESID 27 (L): CB 41.586 41.586 41.759 -0.173 RESID 27 (L): H 7.869 7.869 7.272 0.597 RESID 28 (A): N 120.875 120.875 120.886 -0.011 RESID 28 (A): HA 3.278 3.278 3.765 -0.487 RESID 28 (A): C 179.545 179.545 179.534 0.011 RESID 28 (A): CA 54.696 54.696 54.688 0.008 RESID 28 (A): CB 18.423 18.423 17.871 0.552 RESID 28 (A): H 8.002 8.002 7.526 0.476 RESID 29 (H): N 117.818 117.818 117.767 0.051 RESID 29 (H): HA 4.538 4.538 4.172 0.366 RESID 29 (H): C 178.985 178.985 178.421 0.564 RESID 29 (H): CA 57.620 57.620 58.951 -1.331 RESID 29 (H): CB 28.961 28.961 29.788 -0.827 RESID 29 (H): H 8.587 8.587 8.264 0.323 RESID 30 (R): N 118.408 118.408 118.284 0.124 RESID 30 (R): HA 4.111 4.111 4.191 -0.080 RESID 30 (R): C 176.361 176.361 177.758 -1.397 RESID 30 (R): CA 58.818 58.818 58.116 0.702 RESID 30 (R): CB 30.001 30.001 29.509 0.492 RESID 30 (R): H 8.264 8.264 7.964 0.300 RESID 31 (N): N 114.401 114.401 115.028 -0.627 RESID 31 (N): HA 4.578 4.578 4.635 -0.057 RESID 31 (N): C 172.703 172.703 174.435 -1.732 RESID 31 (N): CA 53.405 53.405 53.838 -0.433 RESID 31 (N): CB 40.339 40.339 39.700 0.639 RESID 31 (N): H 6.906 6.906 7.737 -0.831 RESID 32 (N): N 114.697 114.697 114.545 0.152 RESID 32 (N): HA 4.232 4.232 4.352 -0.120 RESID 32 (N): C 174.118 174.118 173.731 0.387 RESID 32 (N): CA 54.845 54.845 54.012 0.833 RESID 32 (N): CB 36.966 36.966 36.649 0.317 RESID 32 (N): H 7.637 7.637 7.954 -0.317 RESID 33 (V): N 119.649 119.649 119.240 0.409 RESID 33 (V): HA 3.508 3.508 4.295 -0.787 RESID 33 (V): C 176.639 176.639 174.712 1.927 RESID 33 (V): CA 62.163 62.163 59.783 2.380 RESID 33 (V): CB 31.566 31.566 33.622 -2.056 RESID 33 (V): H 8.003 8.003 7.892 0.111 RESID 34 (D): N 128.347 128.347 125.989 2.358 RESID 34 (D): HA 4.381 4.381 4.856 -0.475 RESID 34 (D): C 172.933 172.933 175.633 -2.700 RESID 34 (D): CA 54.311 54.311 53.760 0.551 RESID 34 (D): CB 39.063 39.063 42.597 -3.534 RESID 34 (D): H 8.469 8.469 8.462 0.007 RESID 35 (L): N 127.456 127.456 124.539 2.917 RESID 35 (L): HA 4.391 4.391 4.634 -0.243 RESID 35 (L): C 174.747 174.747 176.211 -1.464 RESID 35 (L): CA 54.105 54.105 53.570 0.535 RESID 35 (L): H 7.864 7.864 8.234 -0.370 RESID 49 (H): HA 4.857 4.857 4.696 0.161 RESID 49 (H): C 173.176 173.176 174.676 -1.500 RESID 49 (H): CA 55.342 55.342 54.858 0.484 RESID 49 (H): CB 29.958 29.958 31.733 -1.775 RESID 50 (V): N 119.554 119.554 117.013 2.541 RESID 50 (V): HA 4.327 4.327 4.637 -0.310 RESID 50 (V): C 172.122 172.122 174.078 -1.956 RESID 50 (V): CA 59.245 59.245 60.918 -1.673 RESID 50 (V): CB 35.976 35.976 35.387 0.589 RESID 50 (V): H 9.210 9.210 8.273 0.937 RESID 51 (I): N 121.739 121.739 123.465 -1.726 RESID 51 (I): HA 4.021 4.021 4.552 -0.531 RESID 51 (I): C 175.868 175.868 174.262 1.606 RESID 51 (I): CA 61.108 61.108 60.427 0.681 RESID 51 (I): CB 39.340 39.340 39.277 0.063 RESID 51 (I): H 8.279 8.279 8.300 -0.021 RESID 52 (I): N 126.048 126.048 123.677 2.371 RESID 52 (I): HA 4.027 4.027 4.738 -0.711 RESID 52 (I): C 176.343 176.343 174.810 1.533 RESID 52 (I): CA 58.856 58.856 58.392 0.464 RESID 52 (I): CB 35.576 35.576 41.042 -5.466 RESID 52 (I): H 8.454 8.454 7.981 0.473 RESID 53 (D): N 127.679 127.679 118.150 9.529 RESID 53 (D): C 176.811 176.811 176.701 0.110 RESID 53 (D): CA 54.125 54.125 52.867 1.258 RESID 53 (D): CB 44.609 44.609 40.120 4.489 RESID 53 (D): H 7.698 7.698 8.601 -0.903 RESID 54 (P): HA 4.188 4.188 4.343 -0.155 RESID 54 (P): C 178.175 178.175 178.047 0.128 RESID 54 (P): CA 66.346 66.346 64.904 1.442 RESID 54 (P): CB 32.210 32.210 31.951 0.259 RESID 55 (S): N 113.470 113.470 115.098 -1.628 RESID 55 (S): HA 4.282 4.282 4.370 -0.088 RESID 55 (S): C 174.884 174.884 175.538 -0.654 RESID 55 (S): CA 61.090 61.090 60.706 0.384 RESID 55 (S): CB 62.971 62.971 62.716 0.255 RESID 55 (S): H 8.853 8.853 8.244 0.609 RESID 56 (W): N 120.568 120.568 120.540 0.028 RESID 56 (W): HA 4.467 4.467 4.834 -0.367 RESID 56 (W): C 176.386 176.386 177.330 -0.944 RESID 56 (W): CA 58.465 58.465 56.788 1.677 RESID 56 (W): CB 33.371 33.371 29.658 3.713 RESID 56 (W): H 8.656 8.656 7.712 0.944 RESID 57 (Y): N 121.686 121.686 122.163 -0.477 RESID 57 (Y): HA 3.716 3.716 4.025 -0.309 RESID 57 (Y): C 176.621 176.621 177.156 -0.535 RESID 57 (Y): CA 64.137 64.137 62.871 1.266 RESID 57 (Y): CB 38.967 38.967 38.297 0.670 RESID 57 (Y): H 7.329 7.329 8.208 -0.879 RESID 58 (D): N 119.983 119.983 118.036 1.947 RESID 58 (D): HA 4.390 4.390 4.337 0.053 RESID 58 (D): C 178.509 178.509 178.558 -0.049 RESID 58 (D): CA 57.914 57.914 57.459 0.455 RESID 58 (D): CB 39.741 39.741 40.730 -0.989 RESID 58 (D): H 9.033 9.033 8.287 0.746 RESID 59 (I): N 122.534 122.534 119.603 2.931 RESID 59 (I): HA 3.809 3.809 3.955 -0.146 RESID 59 (I): C 178.418 178.418 178.066 0.352 RESID 59 (I): CA 64.650 64.650 63.779 0.871 RESID 59 (I): CB 38.514 38.514 37.574 0.940 RESID 59 (I): H 7.894 7.894 7.620 0.274 RESID 60 (V): N 118.811 118.811 116.838 1.973 RESID 60 (V): HA 3.459 3.459 3.901 -0.442 RESID 60 (V): C 178.294 178.294 177.588 0.706 RESID 60 (V): CA 67.819 67.819 64.825 2.994 RESID 60 (V): CB 31.268 31.268 31.000 0.268 RESID 60 (V): H 8.265 8.265 8.515 -0.250 RESID 61 (E): N 121.332 121.332 118.826 2.506 RESID 61 (E): HA 3.625 3.625 4.010 -0.385 RESID 61 (E): C 177.407 177.407 177.350 0.057 RESID 61 (E): CA 59.055 59.055 58.166 0.889 RESID 61 (E): CB 28.425 28.425 29.450 -1.025 RESID 61 (E): H 8.036 8.036 8.054 -0.018 RESID 62 (Q): N 117.653 117.653 115.067 2.586 RESID 62 (Q): HA 3.734 3.734 4.142 -0.408 RESID 62 (Q): C 177.586 177.586 177.030 0.556 RESID 62 (Q): CA 58.476 58.476 57.724 0.752 RESID 62 (Q): CB 28.100 28.100 28.866 -0.766 RESID 62 (Q): H 7.912 7.912 7.235 0.677 RESID 63 (H): N 113.347 113.347 119.878 -6.531 RESID 63 (H): HA 4.438 4.438 4.517 -0.079 RESID 63 (H): C 177.626 177.626 174.053 3.573 RESID 63 (H): CA 56.824 56.824 57.397 -0.573 RESID 63 (H): CB 31.805 31.805 30.435 1.370 RESID 63 (H): H 6.929 6.929 8.153 -1.224 RESID 64 (N): N 121.506 121.506 117.014 4.492 RESID 64 (N): HA 5.081 5.081 4.697 0.384 RESID 64 (N): C 172.577 172.577 174.186 -1.609 RESID 64 (N): CA 52.317 52.317 52.392 -0.074 RESID 64 (N): CB 40.113 40.113 40.488 -0.375 RESID 64 (N): H 7.875 7.875 7.798 0.077 RESID 65 (E): N 126.101 126.101 123.531 2.570 RESID 65 (E): HA 4.132 4.132 4.274 -0.142 RESID 65 (E): C 176.297 176.297 175.259 1.038 RESID 65 (E): CA 57.575 57.575 56.223 1.352 RESID 65 (E): CB 30.195 30.195 30.202 -0.007 RESID 65 (E): H 8.791 8.791 8.370 0.421 RESID 66 (I): N 125.274 125.274 118.909 6.365 RESID 66 (I): HA 3.995 3.995 4.463 -0.468 RESID 66 (I): C 176.257 176.257 175.450 0.807 RESID 66 (I): CA 62.046 62.046 59.554 2.491 RESID 66 (I): CB 37.899 37.899 40.177 -2.278 RESID 66 (I): H 8.973 8.973 8.036 0.937 RESID 67 (S): N 125.487 125.487 118.759 6.728 RESID 67 (S): HA 4.439 4.439 4.719 -0.280 RESID 67 (S): C 174.736 174.736 175.428 -0.692 RESID 67 (S): CA 58.127 58.127 57.120 1.008 RESID 67 (S): CB 66.057 66.057 65.016 1.041 RESID 67 (S): H 8.585 8.585 8.368 0.217 RESID 68 (D): N 122.043 122.043 121.272 0.771 RESID 68 (D): HA 4.309 4.309 4.331 -0.022 RESID 68 (D): C 178.298 178.298 177.813 0.485 RESID 68 (D): CA 57.596 57.596 57.187 0.409 RESID 68 (D): CB 40.548 40.548 40.291 0.257 RESID 68 (D): H 8.929 8.929 8.845 0.084 RESID 69 (E): N 118.225 118.225 119.090 -0.865 RESID 69 (E): HA 3.960 3.960 4.159 -0.199 RESID 69 (E): C 178.938 178.938 178.713 0.225 RESID 69 (E): CA 60.728 60.728 58.520 2.208 RESID 69 (E): CB 29.492 29.492 29.099 0.393 RESID 69 (E): H 8.852 8.852 8.399 0.453 RESID 70 (E): N 121.051 121.051 121.053 -0.002 RESID 70 (E): HA 3.820 3.820 4.082 -0.262 RESID 70 (E): C 177.857 177.857 178.667 -0.810 RESID 70 (E): CA 59.443 59.443 58.890 0.553 RESID 70 (E): CB 28.344 28.344 29.099 -0.755 RESID 70 (E): H 7.923 7.923 8.254 -0.331 RESID 71 (N): N 118.461 118.461 116.607 1.854 RESID 71 (N): HA 4.360 4.360 4.432 -0.072 RESID 71 (N): C 177.621 177.621 176.689 0.932 RESID 71 (N): CA 56.919 56.919 56.238 0.681 RESID 71 (N): CB 38.688 38.688 38.559 0.129 RESID 71 (N): H 7.988 7.988 8.377 -0.389 RESID 72 (D): N 118.807 118.807 120.830 -2.023 RESID 72 (D): HA 4.249 4.249 4.476 -0.227 RESID 72 (D): C 178.772 178.772 178.195 0.577 RESID 72 (D): CA 57.507 57.507 56.635 0.872 RESID 72 (D): CB 40.932 40.932 41.122 -0.190 RESID 72 (D): H 8.129 8.129 7.438 0.691 RESID 73 (M): N 117.610 117.610 118.286 -0.676 RESID 73 (M): HA 4.415 4.415 4.094 0.321 RESID 73 (M): C 180.694 180.694 178.303 2.391 RESID 73 (M): CA 56.144 56.144 58.166 -2.022 RESID 73 (M): CB 34.126 34.126 31.964 2.162 RESID 73 (M): H 7.523 7.523 7.718 -0.195 RESID 74 (L): N 123.258 123.258 120.953 2.305 RESID 74 (L): HA 3.768 3.768 3.938 -0.170 RESID 74 (L): C 178.471 178.471 178.546 -0.075 RESID 74 (L): CA 57.865 57.865 58.977 -1.112 RESID 74 (L): CB 41.013 41.013 41.517 -0.504 RESID 74 (L): H 8.850 8.850 7.784 1.066 RESID 75 (D): N 115.491 115.491 118.190 -2.699 RESID 75 (D): HA 4.320 4.320 4.309 0.011 RESID 75 (D): C 177.521 177.521 177.144 0.377 RESID 75 (D): CA 57.000 57.000 56.515 0.485 RESID 75 (D): CB 41.163 41.163 40.620 0.543 RESID 75 (D): H 7.439 7.439 7.913 -0.474 RESID 76 (L): N 116.660 116.660 117.674 -1.014 RESID 76 (L): HA 4.280 4.280 4.250 0.030 RESID 76 (L): C 177.224 177.224 175.761 1.463 RESID 76 (L): CA 54.067 54.067 54.218 -0.151 RESID 76 (L): CB 42.211 42.211 41.502 0.709 RESID 76 (L): H 7.039 7.039 7.363 -0.324 RESID 77 (A): N 123.914 123.914 123.118 0.796 RESID 77 (A): HA 4.074 4.074 4.319 -0.245 RESID 77 (A): C 177.216 177.216 176.245 0.971 RESID 77 (A): CA 52.304 52.304 51.255 1.049 RESID 77 (A): CB 18.204 18.204 18.027 0.177 RESID 77 (A): H 7.736 7.736 7.191 0.545 RESID 78 (F): N 122.688 122.688 123.488 -0.800 RESID 78 (F): HA 4.415 4.415 4.632 -0.217 RESID 78 (F): C 176.460 176.460 177.275 -0.815 RESID 78 (F): CA 57.752 57.752 58.184 -0.432 RESID 78 (F): CB 39.221 39.221 39.751 -0.530 RESID 78 (F): H 8.310 8.310 7.987 0.323 RESID 79 (G): N 112.822 112.822 111.912 0.910 RESID 79 (G): C 174.510 174.510 173.805 0.705 RESID 79 (G): CA 46.279 46.279 44.862 1.417 RESID 79 (G): H 8.383 8.383 8.885 -0.502 RESID 80 (L): N 118.988 118.988 122.798 -3.810 RESID 80 (L): HA 3.754 3.754 4.531 -0.777 RESID 80 (L): C 176.528 176.528 176.825 -0.297 RESID 80 (L): CA 56.497 56.497 54.563 1.934 RESID 80 (L): CB 42.808 42.808 43.214 -0.406 RESID 80 (L): H 6.978 6.978 7.548 -0.570 RESID 81 (T): N 118.057 118.057 112.682 5.375 RESID 81 (T): HA 4.857 4.857 4.401 0.456 RESID 81 (T): C 175.739 175.739 174.590 1.149 RESID 81 (T): CA 60.194 60.194 60.262 -0.068 RESID 81 (T): CB 73.868 73.868 69.688 4.180 RESID 81 (T): H 9.176 9.176 7.986 1.190 RESID 82 (D): N 118.080 118.080 117.757 0.323 RESID 82 (D): HA 4.379 4.379 4.362 0.017 RESID 82 (D): C 176.700 176.700 176.274 0.426 RESID 82 (D): CA 55.835 55.835 55.503 0.332 RESID 82 (D): CB 40.675 40.675 40.241 0.434 RESID 82 (D): H 8.679 8.679 8.574 0.105 RESID 83 (T): N 107.059 107.059 107.042 0.017 RESID 83 (T): HA 4.253 4.253 4.013 0.240 RESID 83 (T): C 174.494 174.494 174.185 0.309 RESID 83 (T): CA 59.749 59.749 63.053 -3.304 RESID 83 (T): CB 66.801 66.801 69.724 -2.923 RESID 83 (T): H 7.893 7.893 7.369 0.524 RESID 84 (S): N 121.526 121.526 117.393 4.133 RESID 84 (S): HA 5.080 5.080 4.647 0.433 RESID 84 (S): C 173.561 173.561 174.586 -1.025 RESID 84 (S): CA 61.844 61.844 57.405 4.439 RESID 84 (S): CB 64.933 64.933 63.825 1.108 RESID 84 (S): H 6.993 6.993 7.384 -0.391 RESID 85 (R): N 118.632 118.632 127.939 -9.307 RESID 85 (R): HA 4.809 4.809 4.815 -0.006 RESID 85 (R): C 175.213 175.213 175.266 -0.053 RESID 85 (R): CA 52.209 52.209 55.051 -2.842 RESID 85 (R): CB 35.685 35.685 31.786 3.899 RESID 85 (R): H 9.358 9.358 8.134 1.224 RESID 86 (L): N 120.203 120.203 120.850 -0.647 RESID 86 (L): H 9.122 9.122 8.927 0.195 RESID 89 (Q): HA 4.188 4.188 4.519 -0.331 RESID 89 (Q): C 173.992 173.992 175.397 -1.405 RESID 89 (Q): CA 53.850 53.850 54.632 -0.782 RESID 89 (Q): CB 29.721 29.721 29.675 0.046 RESID 90 (I): N 117.060 117.060 118.779 -1.719 RESID 90 (I): HA 3.787 3.787 3.742 0.045 RESID 90 (I): C 173.762 173.762 174.712 -0.950 RESID 90 (I): CA 58.765 58.765 62.142 -3.377 RESID 90 (I): CB 37.268 37.268 35.714 1.554 RESID 90 (I): H 6.736 6.736 8.098 -1.362 RESID 91 (I): N 128.173 128.173 119.823 8.350 RESID 91 (I): HA 3.895 3.895 4.583 -0.688 RESID 91 (I): C 175.955 175.955 175.451 0.504 RESID 91 (I): CA 60.160 60.160 59.001 1.159 RESID 91 (I): CB 37.104 37.104 39.068 -1.964 RESID 91 (I): H 8.157 8.157 8.040 0.117 RESID 92 (L): N 127.403 127.403 127.740 -0.337 RESID 92 (L): HA 4.105 4.105 4.325 -0.220 RESID 92 (L): C 174.391 174.391 176.705 -2.314 RESID 92 (L): CA 54.805 54.805 55.986 -1.181 RESID 92 (L): CB 40.594 40.594 42.507 -1.913 RESID 92 (L): H 8.979 8.979 8.794 0.185 RESID 93 (T): N 110.385 110.385 109.776 0.609 RESID 93 (T): HA 4.760 4.760 4.927 -0.167 RESID 93 (T): C 176.119 176.119 174.911 1.208 RESID 93 (T): CA 59.059 59.059 59.650 -0.591 RESID 93 (T): CB 72.517 72.517 70.960 1.557 RESID 93 (T): H 6.270 6.270 8.151 -1.881 RESID 94 (K): N 120.484 120.484 124.049 -3.565 RESID 94 (K): HA 3.684 3.684 4.014 -0.330 RESID 94 (K): C 177.634 177.634 177.989 -0.355 RESID 94 (K): CA 59.586 59.586 58.916 0.670 RESID 94 (K): CB 31.690 31.690 32.137 -0.447 RESID 94 (K): H 9.071 9.071 8.870 0.201 RESID 95 (E): N 118.365 118.365 119.487 -1.122 RESID 95 (E): HA 3.960 3.960 4.151 -0.191 RESID 95 (E): C 176.639 176.639 178.036 -1.397 RESID 95 (E): CA 59.480 59.480 58.691 0.789 RESID 95 (E): CB 28.224 28.224 29.579 -1.355 RESID 95 (E): H 8.422 8.422 7.867 0.555 RESID 96 (L): N 116.407 116.407 118.777 -2.370 RESID 96 (L): HA 4.453 4.453 4.502 -0.049 RESID 96 (L): C 174.106 174.106 176.080 -1.974 RESID 96 (L): CA 53.499 53.499 54.082 -0.583 RESID 96 (L): CB 40.899 40.899 41.895 -0.996 RESID 96 (L): H 7.727 7.727 7.525 0.202 RESID 97 (D): N 116.722 116.722 120.946 -4.224 RESID 97 (D): HA 4.012 4.012 4.397 -0.385 RESID 97 (D): C 175.803 175.803 177.908 -2.105 RESID 97 (D): CA 56.511 56.511 55.238 1.273 RESID 97 (D): CB 41.691 41.691 40.845 0.846 RESID 97 (D): H 7.046 7.046 8.028 -0.982 RESID 98 (G): N 117.545 117.545 115.389 2.156 RESID 98 (G): C 173.481 173.481 173.571 -0.090 RESID 98 (G): CA 44.602 44.602 45.322 -0.720 RESID 98 (G): H 8.957 8.957 8.481 0.476 RESID 99 (L): N 122.555 122.555 121.736 0.819 RESID 99 (L): C 173.036 173.036 175.977 -2.941 RESID 99 (L): CA 55.737 55.737 53.355 2.381 RESID 99 (L): CB 42.087 42.087 44.587 -2.499 RESID 99 (L): H 7.239 7.239 7.933 -0.694 RESID 100 (C): N 121.421 121.421 120.224 1.197 RESID 100 (C): HA 5.219 5.219 5.139 0.080 RESID 100 (C): C 172.184 172.184 174.148 -1.964 RESID 100 (C): CA 54.042 54.042 56.514 -2.472 RESID 100 (C): CB 45.330 45.330 28.251 17.079 RESID 100 (C): H 5.355 5.355 8.687 -3.332 RESID 101 (V): N 121.510 121.510 118.268 3.242 RESID 101 (V): HA 4.435 4.435 4.677 -0.242 RESID 101 (V): C 172.314 172.314 174.307 -1.993 RESID 101 (V): CA 59.936 59.936 59.760 0.176 RESID 101 (V): CB 34.396 34.396 35.448 -1.052 RESID 101 (V): H 8.691 8.691 8.607 0.084 RESID 102 (I): N 126.427 126.427 119.992 6.435 RESID 102 (I): HA 4.505 4.505 4.267 0.238 RESID 102 (I): C 175.584 175.584 176.770 -1.186 RESID 102 (I): CA 60.603 60.603 59.994 0.609 RESID 102 (I): CB 40.383 40.383 37.787 2.596 RESID 102 (I): H 9.582 9.582 8.043 1.539 RESID 103 (L): N 127.589 127.589 127.028 0.561 RESID 103 (L): HA 4.665 4.665 4.170 0.495 RESID 103 (L): C 174.725 174.725 176.307 -1.582 RESID 103 (L): CA 52.048 52.048 54.416 -2.368 RESID 103 (L): CB 40.970 40.970 41.271 -0.301 RESID 103 (L): H 8.321 8.321 8.331 -0.010 RESID 104 (P): HA 4.306 4.306 4.340 -0.034 RESID 104 (P): C 176.389 176.389 176.584 -0.195 RESID 104 (P): CA 62.963 62.963 64.044 -1.081 RESID 104 (P): CB 32.265 32.265 32.209 0.056 RESID 105 (T): N 113.257 113.257 114.066 -0.809 RESID 105 (T): HA 4.139 4.139 4.385 -0.246 RESID 105 (T): C 174.080 174.080 173.132 0.948 RESID 105 (T): CA 62.593 62.593 61.914 0.679 RESID 105 (T): CB 69.871 69.871 71.110 -1.239 RESID 105 (T): H 8.108 8.108 7.486 0.622 RESID 106 (E): N 122.035 122.035 127.178 -5.143 RESID 106 (E): HA 4.352 4.352 4.439 -0.087 RESID 106 (E): C 176.012 176.012 175.709 0.303 RESID 106 (E): CA 56.393 56.393 56.108 0.285 RESID 106 (E): CB 31.113 31.113 29.362 1.751 RESID 106 (E): H 8.291 8.291 8.642 -0.351 RESID 107 (T): N 115.185 115.185 115.110 0.075 RESID 107 (T): HA 4.240 4.240 4.482 -0.242 RESID 107 (T): C 174.345 174.345 174.164 0.181 RESID 107 (T): CA 61.839 61.839 61.723 0.116 RESID 107 (T): CB 70.027 70.027 69.620 0.407 RESID 107 (T): H 8.308 8.308 8.192 0.116 RESID 108 (R): N 122.789 122.789 122.059 0.730 RESID 108 (R): HA 4.133 4.133 4.005 0.128 RESID 108 (R): C 175.543 175.543 175.148 0.395 RESID 108 (R): CA 56.088 56.088 56.625 -0.537 RESID 108 (R): CB 30.906 30.906 29.399 1.506 RESID 108 (R): H 8.289 8.289 8.658 -0.369 RESID 109 (N): N 120.177 120.177 117.734 2.443 RESID 109 (N): HA 4.579 4.579 4.942 -0.363 RESID 109 (N): C 175.106 175.106 174.360 0.746 RESID 109 (N): CA 53.134 53.134 52.688 0.446 RESID 109 (N): CB 38.735 38.735 37.838 0.897 RESID 109 (N): H 8.365 8.365 8.529 -0.164 RESID 110 (I): N 120.936 120.936 122.080 -1.144 RESID 110 (I): HA 4.070 4.070 4.260 -0.190 RESID 110 (I): C 175.914 175.914 175.738 0.176 RESID 110 (I): CA 61.340 61.340 61.642 -0.302 RESID 110 (I): CB 38.861 38.861 38.746 0.115 RESID 110 (I): H 7.983 7.983 8.102 -0.119 RESID 111 (S): N 118.751 118.751 113.155 5.596 RESID 111 (S): HA 4.340 4.340 4.849 -0.509 RESID 111 (S): C 173.977 173.977 173.125 0.852 RESID 111 (S): CA 58.315 58.315 57.599 0.716 RESID 111 (S): CB 63.845 63.845 64.993 -1.147 RESID 111 (S): H 8.176 8.176 7.359 0.817 RESID 112 (F): N 122.536 122.536 119.837 2.699 RESID 112 (F): HA 4.555 4.555 4.863 -0.308 RESID 112 (F): C 175.282 175.282 174.893 0.389 RESID 112 (F): CA 57.743 57.743 58.338 -0.595 RESID 112 (F): CB 39.708 39.708 42.291 -2.583 RESID 112 (F): H 8.118 8.118 8.830 -0.712 RESID 113 (V): N 122.561 122.561 117.254 5.307 RESID 113 (V): HA 3.922 3.922 4.486 -0.564 RESID 113 (V): C 175.447 175.447 174.714 0.733 RESID 113 (V): CA 62.237 62.237 62.632 -0.395 RESID 113 (V): CB 32.899 32.899 31.225 1.674 RESID 113 (V): H 7.907 7.907 8.595 -0.688 RESID 114 (K): N 125.629 125.629 121.530 4.099 RESID 114 (K): HA 4.208 4.208 4.480 -0.272 RESID 114 (K): C 176.039 176.039 175.886 0.153 RESID 114 (K): CA 56.316 56.316 55.079 1.237 RESID 114 (K): CB 33.152 33.152 34.868 -1.716 RESID 114 (K): H 8.283 8.283 7.673 0.610 RESID 115 (N): N 121.240 121.240 118.668 2.572 RESID 115 (N): HA 4.672 4.672 4.444 0.228 RESID 115 (N): C 174.230 174.230 174.016 0.214 RESID 115 (N): CA 53.356 53.356 53.580 -0.224 RESID 115 (N): CB 39.079 39.079 38.509 0.570 RESID 115 (N): H 8.452 8.452 8.657 -0.205 N HA C CA CB H RESID 3 (L): 3.156 0.250 1.798 -0.341 -2.741 0.598 RESID 4 (I): 1.153 0.047 -0.135 -0.348 -0.520 0.894 RESID 5 (T): 0.882 0.829 -1.040 -1.041 1.839 0.785 RESID 6 (F): -3.428 -0.119 0.363 0.966 1.996 1.120 RESID 7 (I): 2.189 0.213 0.834 -0.092 -0.234 1.437 RESID 8 (S): 2.298 ----- -0.774 3.885 -1.502 0.346 RESID 9 (P): ----- -0.132 -0.350 1.398 0.186 ----- RESID 10 (D): -4.356 -0.278 0.231 -0.135 -1.012 -0.248 RESID 11 (G): 2.158 ----- 0.147 -0.986 ----- 0.686 RESID 12 (S): 2.731 -0.581 -1.111 1.685 -0.985 0.534 RESID 13 (R): 0.855 -0.031 0.459 0.004 0.111 0.014 RESID 14 (K): 0.311 -0.447 -1.612 0.507 1.224 -0.766 RESID 15 (T): 0.788 0.333 -0.448 -0.088 1.105 -0.561 RESID 16 (Y): -1.493 0.055 -0.419 -1.437 1.078 1.066 RESID 17 (E): -5.126 -0.079 -0.003 -1.327 0.875 -0.320 RESID 18 (A): 0.324 -0.605 0.818 -0.687 0.489 0.315 RESID 19 (Y): 0.813 0.047 1.001 -2.028 -3.208 -0.147 RESID 20 (D): 0.059 -0.508 0.078 0.427 1.033 -0.264 RESID 21 (G): -0.441 ----- -0.049 -0.484 ----- 0.796 RESID 22 (E): 1.874 0.070 -0.965 -0.375 0.074 0.269 RESID 23 (T): -8.601 1.011 1.265 -0.866 2.451 -0.212 RESID 24 (L): -5.608 -0.039 0.048 0.374 -0.054 -0.471 RESID 25 (L): -2.773 -0.034 -2.092 -0.191 0.870 -0.837 RESID 26 (S): 0.504 0.134 1.180 1.042 -0.416 0.152 RESID 27 (L): -0.781 -0.184 1.524 1.044 -0.173 0.597 RESID 28 (A): -0.011 -0.487 0.011 0.008 0.552 0.476 RESID 29 (H): 0.051 0.366 0.564 -1.331 -0.827 0.323 RESID 30 (R): 0.124 -0.080 -1.397 0.702 0.492 0.300 RESID 31 (N): -0.627 -0.057 -1.732 -0.433 0.639 -0.831 RESID 32 (N): 0.152 -0.120 0.387 0.833 0.317 -0.317 RESID 33 (V): 0.409 -0.787 1.927 2.380 -2.056 0.111 RESID 34 (D): 2.358 -0.475 -2.700 0.551 -3.534 0.007 RESID 35 (L): 2.917 -0.243 -1.464 0.535 ----- -0.370 RESID 49 (H): ----- 0.161 -1.500 0.484 -1.775 ----- RESID 50 (V): 2.541 -0.310 -1.956 -1.673 0.589 0.937 RESID 51 (I): -1.726 -0.531 1.606 0.681 0.063 -0.021 RESID 52 (I): 2.371 -0.711 1.533 0.464 -5.466 0.473 RESID 53 (D): 9.529 ----- 0.110 1.258 4.489 -0.903 RESID 54 (P): ----- -0.155 0.128 1.442 0.259 ----- RESID 55 (S): -1.628 -0.088 -0.654 0.384 0.255 0.609 RESID 56 (W): 0.028 -0.367 -0.944 1.677 3.713 0.944 RESID 57 (Y): -0.477 -0.309 -0.535 1.266 0.670 -0.879 RESID 58 (D): 1.947 0.053 -0.049 0.455 -0.989 0.746 RESID 59 (I): 2.931 -0.146 0.352 0.871 0.940 0.274 RESID 60 (V): 1.973 -0.442 0.706 2.994 0.268 -0.250 RESID 61 (E): 2.506 -0.385 0.057 0.889 -1.025 -0.018 RESID 62 (Q): 2.586 -0.408 0.556 0.752 -0.766 0.677 RESID 63 (H): -6.531 -0.079 3.573 -0.573 1.370 -1.224 RESID 64 (N): 4.492 0.384 -1.609 -0.074 -0.375 0.077 RESID 65 (E): 2.570 -0.142 1.038 1.352 -0.007 0.421 RESID 66 (I): 6.365 -0.468 0.807 2.491 -2.278 0.937 RESID 67 (S): 6.728 -0.280 -0.692 1.008 1.041 0.217 RESID 68 (D): 0.771 -0.022 0.485 0.409 0.257 0.084 RESID 69 (E): -0.865 -0.199 0.225 2.208 0.393 0.453 RESID 70 (E): -0.002 -0.262 -0.810 0.553 -0.755 -0.331 RESID 71 (N): 1.854 -0.072 0.932 0.681 0.129 -0.389 RESID 72 (D): -2.023 -0.227 0.577 0.872 -0.190 0.691 RESID 73 (M): -0.676 0.321 2.391 -2.022 2.162 -0.195 RESID 74 (L): 2.305 -0.170 -0.075 -1.112 -0.504 1.066 RESID 75 (D): -2.699 0.011 0.377 0.485 0.543 -0.474 RESID 76 (L): -1.014 0.030 1.463 -0.151 0.709 -0.324 RESID 77 (A): 0.796 -0.245 0.971 1.049 0.177 0.545 RESID 78 (F): -0.800 -0.217 -0.815 -0.432 -0.530 0.323 RESID 79 (G): 0.910 ----- 0.705 1.417 ----- -0.502 RESID 80 (L): -3.810 -0.777 -0.297 1.934 -0.406 -0.570 RESID 81 (T): 5.375 0.456 1.149 -0.068 4.180 1.190 RESID 82 (D): 0.323 0.017 0.426 0.332 0.434 0.105 RESID 83 (T): 0.017 0.240 0.309 -3.304 -2.923 0.524 RESID 84 (S): 4.133 0.433 -1.025 4.439 1.108 -0.391 RESID 85 (R): -9.307 -0.006 -0.053 -2.842 3.899 1.224 RESID 86 (L): -0.647 ----- ----- ----- ----- 0.195 RESID 89 (Q): ----- -0.331 -1.405 -0.782 0.046 ----- RESID 90 (I): -1.719 0.045 -0.950 -3.377 1.554 -1.362 RESID 91 (I): 8.350 -0.688 0.504 1.159 -1.964 0.117 RESID 92 (L): -0.337 -0.220 -2.314 -1.181 -1.913 0.185 RESID 93 (T): 0.609 -0.167 1.208 -0.591 1.557 -1.881 RESID 94 (K): -3.565 -0.330 -0.355 0.670 -0.447 0.201 RESID 95 (E): -1.122 -0.191 -1.397 0.789 -1.355 0.555 RESID 96 (L): -2.370 -0.049 -1.974 -0.583 -0.996 0.202 RESID 97 (D): -4.224 -0.385 -2.105 1.273 0.846 -0.982 RESID 98 (G): 2.156 ----- -0.090 -0.720 ----- 0.476 RESID 99 (L): 0.819 ----- -2.941 2.381 -2.499 -0.694 RESID 100 (C): 1.197 0.080 -1.964 -2.472 17.079 -3.332 RESID 101 (V): 3.242 -0.242 -1.993 0.176 -1.052 0.084 RESID 102 (I): 6.435 0.238 -1.186 0.609 2.596 1.539 RESID 103 (L): 0.561 0.495 -1.582 -2.368 -0.301 -0.010 RESID 104 (P): ----- -0.034 -0.195 -1.081 0.056 ----- RESID 105 (T): -0.809 -0.246 0.948 0.679 -1.239 0.622 RESID 106 (E): -5.143 -0.087 0.303 0.285 1.751 -0.351 RESID 107 (T): 0.075 -0.242 0.181 0.116 0.407 0.116 RESID 108 (R): 0.730 0.128 0.395 -0.537 1.506 -0.369 RESID 109 (N): 2.443 -0.363 0.746 0.446 0.897 -0.164 RESID 110 (I): -1.144 -0.190 0.176 -0.302 0.115 -0.119 RESID 111 (S): 5.596 -0.509 0.852 0.716 -1.147 0.817 RESID 112 (F): 2.699 -0.308 0.389 -0.595 -2.583 -0.712 RESID 113 (V): 5.307 -0.564 0.733 -0.395 1.674 -0.688 RESID 114 (K): 4.099 -0.272 0.153 1.237 -1.716 0.610 RESID 115 (N): 2.572 0.228 0.214 -0.224 0.570 -0.205 DATA CS_STAT_INFO N RMS: 3.260 ppm Count: 93 Average Difference: -0.539 +/- 3.233 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 99 Average Difference: 0.096 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.158 ppm Count: 98 Average Difference: 0.083 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.347 ppm Count: 98 Average Difference: -0.195 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 2.401 ppm Count: 93 Average Difference: -0.214 +/- 2.404 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 93 Average Difference: -0.069 +/- 0.734 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.138 4.138 4.466 -0.328 RESID 2 (P): C 174.711 174.711 175.191 -0.480 RESID 2 (P): CA 61.918 61.918 62.959 -1.042 RESID 2 (P): CB 31.604 31.604 32.300 -0.696 RESID 3 (L): N 122.430 122.430 119.519 2.911 RESID 3 (L): HA 4.840 4.840 4.584 0.256 RESID 3 (L): C 176.954 176.954 174.987 1.967 RESID 3 (L): CA 53.697 53.697 54.013 -0.316 RESID 3 (L): CB 42.404 42.404 45.152 -2.748 RESID 3 (L): H 8.745 8.745 8.077 0.668 RESID 4 (I): N 125.237 125.237 122.583 2.654 RESID 4 (I): HA 4.465 4.465 4.570 -0.105 RESID 4 (I): C 174.949 174.949 175.146 -0.197 RESID 4 (I): CA 57.967 57.967 58.622 -0.655 RESID 4 (I): CB 38.795 38.795 40.218 -1.423 RESID 4 (I): H 8.824 8.824 7.948 0.876 RESID 5 (T): N 124.237 124.237 121.762 2.475 RESID 5 (T): HA 5.133 5.133 4.799 0.334 RESID 5 (T): C 172.705 172.705 173.633 -0.928 RESID 5 (T): CA 61.945 61.945 61.294 0.651 RESID 5 (T): CB 70.736 70.736 69.819 0.917 RESID 5 (T): H 8.802 8.802 8.114 0.688 RESID 6 (F): N 124.358 124.358 126.615 -2.257 RESID 6 (F): HA 5.244 5.244 5.440 -0.196 RESID 6 (F): C 176.172 176.172 175.303 0.869 RESID 6 (F): CA 56.309 56.309 55.338 0.971 RESID 6 (F): CB 42.111 42.111 42.056 0.056 RESID 6 (F): H 9.239 9.239 8.065 1.174 RESID 7 (I): N 126.251 126.251 123.702 2.549 RESID 7 (I): HA 4.847 4.847 4.643 0.204 RESID 7 (I): C 176.608 176.608 175.091 1.517 RESID 7 (I): CA 60.317 60.317 60.157 0.160 RESID 7 (I): CB 38.252 38.252 39.999 -1.747 RESID 7 (I): H 9.509 9.509 7.895 1.614 RESID 8 (S): N 124.211 124.211 121.886 2.325 RESID 8 (S): C 174.143 174.143 174.582 -0.439 RESID 8 (S): CA 59.506 59.506 55.210 4.296 RESID 8 (S): CB 62.938 62.938 64.542 -1.604 RESID 8 (S): H 8.880 8.880 8.924 -0.044 RESID 9 (P): HA 4.326 4.326 4.406 -0.080 RESID 9 (P): C 176.530 176.530 176.512 0.018 RESID 9 (P): CA 65.685 65.685 64.672 1.013 RESID 9 (P): CB 31.920 31.920 31.630 0.290 RESID 10 (D): N 113.865 113.865 117.370 -3.505 RESID 10 (D): HA 4.413 4.413 4.747 -0.334 RESID 10 (D): C 177.083 177.083 176.923 0.160 RESID 10 (D): CA 53.302 53.302 53.955 -0.653 RESID 10 (D): CB 39.571 39.571 40.702 -1.131 RESID 10 (D): H 7.667 7.667 7.883 -0.216 RESID 11 (G): N 109.808 109.808 108.336 1.472 RESID 11 (G): C 174.638 174.638 174.357 0.281 RESID 11 (G): CA 44.844 44.844 45.611 -0.767 RESID 11 (G): H 8.538 8.538 7.838 0.700 RESID 12 (S): N 118.381 118.381 115.923 2.458 RESID 12 (S): HA 4.224 4.224 4.582 -0.358 RESID 12 (S): C 172.370 172.370 173.337 -0.967 RESID 12 (S): CA 59.344 59.344 57.734 1.610 RESID 12 (S): CB 63.909 63.909 63.991 -0.082 RESID 12 (S): H 8.233 8.233 7.606 0.627 RESID 13 (R): N 119.429 119.429 120.717 -1.288 RESID 13 (R): HA 5.322 5.322 5.309 0.013 RESID 13 (R): C 175.622 175.622 175.041 0.581 RESID 13 (R): CA 54.652 54.652 54.674 -0.022 RESID 13 (R): CB 33.616 33.616 33.577 0.039 RESID 13 (R): H 8.386 8.386 8.239 0.147 RESID 14 (K): N 122.872 122.872 121.915 0.957 RESID 14 (K): HA 4.409 4.409 4.412 -0.003 RESID 14 (K): C 173.900 173.900 175.106 -1.206 RESID 14 (K): CA 55.236 55.236 53.980 1.256 RESID 14 (K): CB 37.200 37.200 35.296 1.904 RESID 14 (K): H 8.313 8.313 8.540 -0.227 RESID 15 (T): N 119.577 119.577 116.576 3.001 RESID 15 (T): HA 5.021 5.021 4.497 0.524 RESID 15 (T): C 173.125 173.125 173.232 -0.107 RESID 15 (T): CA 61.744 61.744 61.442 0.302 RESID 15 (T): CB 70.674 70.674 69.856 0.818 RESID 15 (T): H 8.058 8.058 8.027 0.031 RESID 16 (Y): N 124.739 124.739 122.352 2.387 RESID 16 (Y): HA 4.793 4.793 4.816 -0.023 RESID 16 (Y): C 174.110 174.110 173.776 0.334 RESID 16 (Y): CA 56.177 56.177 55.691 0.485 RESID 16 (Y): CB 43.856 43.856 39.572 4.284 RESID 16 (Y): H 9.192 9.192 7.840 1.352 RESID 17 (E): N 120.492 120.492 123.063 -2.571 RESID 17 (E): HA 4.402 4.402 4.248 0.154 RESID 17 (E): C 175.431 175.431 176.040 -0.609 RESID 17 (E): CA 55.885 55.885 57.174 -1.289 RESID 17 (E): CB 30.772 30.772 29.759 1.013 RESID 17 (E): H 8.485 8.485 8.690 -0.205 RESID 18 (A): N 127.314 127.314 128.837 -1.523 RESID 18 (A): HA 4.289 4.289 4.600 -0.311 RESID 18 (A): C 176.561 176.561 175.634 0.927 RESID 18 (A): CA 50.368 50.368 51.733 -1.365 RESID 18 (A): CB 22.174 22.174 21.529 0.645 RESID 18 (A): H 8.394 8.394 8.165 0.229 RESID 19 (Y): N 118.845 118.845 116.297 2.548 RESID 19 (Y): HA 4.698 4.698 4.674 0.024 RESID 19 (Y): C 175.697 175.697 174.209 1.488 RESID 19 (Y): CA 55.217 55.217 56.791 -1.574 RESID 19 (Y): CB 38.407 38.407 42.837 -4.430 RESID 19 (Y): H 8.588 8.588 8.653 -0.065 RESID 20 (D): N 121.106 121.106 119.210 1.896 RESID 20 (D): HA 4.176 4.176 4.683 -0.507 RESID 20 (D): C 176.460 176.460 175.976 0.484 RESID 20 (D): CA 55.993 55.993 54.319 1.674 RESID 20 (D): CB 41.290 41.290 40.821 0.469 RESID 20 (D): H 8.280 8.280 8.661 -0.381 RESID 21 (G): N 115.001 115.001 112.554 2.447 RESID 21 (G): C 173.948 173.948 173.986 -0.038 RESID 21 (G): CA 45.288 45.288 45.927 -0.639 RESID 21 (G): H 9.011 9.011 8.474 0.537 RESID 22 (E): N 121.980 121.980 120.264 1.716 RESID 22 (E): HA 4.517 4.517 4.454 0.063 RESID 22 (E): C 175.114 175.114 176.032 -0.918 RESID 22 (E): CA 55.077 55.077 55.070 0.007 RESID 22 (E): CB 30.747 30.747 30.763 -0.016 RESID 22 (E): H 7.856 7.856 7.807 0.049 RESID 23 (T): N 110.390 110.390 120.012 -9.622 RESID 23 (T): HA 5.382 5.382 4.419 0.963 RESID 23 (T): C 176.857 176.857 176.167 0.690 RESID 23 (T): CA 60.549 60.549 61.072 -0.523 RESID 23 (T): CB 72.554 72.554 69.910 2.644 RESID 23 (T): H 8.234 8.234 8.455 -0.221 RESID 24 (L): N 120.243 120.243 123.202 -2.959 RESID 24 (L): HA 4.022 4.022 4.096 -0.074 RESID 24 (L): C 178.102 178.102 177.744 0.358 RESID 24 (L): CA 58.076 58.076 57.345 0.731 RESID 24 (L): CB 41.982 41.982 41.113 0.869 RESID 24 (L): H 8.410 8.410 8.814 -0.404 RESID 25 (L): N 116.005 116.005 119.690 -3.685 RESID 25 (L): HA 3.772 3.772 3.872 -0.100 RESID 25 (L): C 176.517 176.517 179.159 -2.642 RESID 25 (L): CA 57.593 57.593 57.758 -0.166 RESID 25 (L): CB 42.559 42.559 40.615 1.944 RESID 25 (L): H 6.645 6.645 7.584 -0.939 RESID 26 (S): N 115.141 115.141 115.352 -0.211 RESID 26 (S): HA 4.061 4.061 3.721 0.340 RESID 26 (S): C 177.287 177.287 176.589 0.698 RESID 26 (S): CA 61.413 61.413 60.921 0.492 RESID 26 (S): CB 62.377 62.377 62.669 -0.292 RESID 26 (S): H 7.847 7.847 7.608 0.239 RESID 27 (L): N 122.244 122.244 122.848 -0.604 RESID 27 (L): HA 3.837 3.837 3.927 -0.090 RESID 27 (L): C 179.116 179.116 177.443 1.673 RESID 27 (L): CA 58.435 58.435 56.688 1.747 RESID 27 (L): CB 41.586 41.586 41.377 0.209 RESID 27 (L): H 7.869 7.869 7.292 0.577 RESID 28 (A): N 120.875 120.875 120.849 0.026 RESID 28 (A): HA 3.278 3.278 3.785 -0.507 RESID 28 (A): C 179.545 179.545 179.524 0.021 RESID 28 (A): CA 54.696 54.696 54.681 0.015 RESID 28 (A): CB 18.423 18.423 17.886 0.537 RESID 28 (A): H 8.002 8.002 7.573 0.429 RESID 29 (H): N 117.818 117.818 116.473 1.345 RESID 29 (H): HA 4.538 4.538 4.249 0.289 RESID 29 (H): C 178.985 178.985 177.590 1.395 RESID 29 (H): CA 57.620 57.620 58.315 -0.695 RESID 29 (H): CB 28.961 28.961 29.868 -0.907 RESID 29 (H): H 8.587 8.587 7.638 0.949 RESID 30 (R): N 118.408 118.408 116.725 1.683 RESID 30 (R): HA 4.111 4.111 4.201 -0.090 RESID 30 (R): C 176.361 176.361 177.073 -0.712 RESID 30 (R): CA 58.818 58.818 57.357 1.461 RESID 30 (R): CB 30.001 30.001 30.122 -0.121 RESID 30 (R): H 8.264 8.264 7.759 0.505 RESID 31 (N): N 114.401 114.401 116.045 -1.644 RESID 31 (N): HA 4.578 4.578 4.411 0.167 RESID 31 (N): C 172.703 172.703 174.887 -2.184 RESID 31 (N): CA 53.405 53.405 54.492 -1.087 RESID 31 (N): CB 40.339 40.339 39.173 1.166 RESID 31 (N): H 6.906 6.906 7.920 -1.014 RESID 32 (N): N 114.697 114.697 115.486 -0.789 RESID 32 (N): HA 4.232 4.232 4.275 -0.043 RESID 32 (N): C 174.118 174.118 173.710 0.408 RESID 32 (N): CA 54.845 54.845 54.143 0.702 RESID 32 (N): CB 36.966 36.966 36.413 0.553 RESID 32 (N): H 7.637 7.637 8.152 -0.515 RESID 33 (V): N 119.649 119.649 119.543 0.106 RESID 33 (V): HA 3.508 3.508 4.135 -0.627 RESID 33 (V): C 176.639 176.639 174.775 1.864 RESID 33 (V): CA 62.163 62.163 60.550 1.613 RESID 33 (V): CB 31.566 31.566 34.122 -2.556 RESID 33 (V): H 8.003 8.003 7.346 0.657 RESID 34 (D): N 128.347 128.347 127.113 1.234 RESID 34 (D): HA 4.381 4.381 4.745 -0.364 RESID 34 (D): C 172.933 172.933 175.889 -2.956 RESID 34 (D): CA 54.311 54.311 54.309 0.002 RESID 34 (D): CB 39.063 39.063 39.729 -0.666 RESID 34 (D): H 8.469 8.469 8.442 0.027 RESID 35 (L): N 127.456 127.456 124.623 2.833 RESID 35 (L): HA 4.391 4.391 4.561 -0.170 RESID 35 (L): C 174.747 174.747 176.474 -1.727 RESID 35 (L): CA 54.105 54.105 53.968 0.137 RESID 35 (L): H 7.864 7.864 7.876 -0.012 RESID 49 (H): HA 4.857 4.857 4.762 0.095 RESID 49 (H): C 173.176 173.176 175.538 -2.362 RESID 49 (H): CA 55.342 55.342 55.250 0.092 RESID 49 (H): CB 29.958 29.958 30.791 -0.833 RESID 50 (V): N 119.554 119.554 117.043 2.511 RESID 50 (V): HA 4.327 4.327 4.653 -0.326 RESID 50 (V): C 172.122 172.122 173.917 -1.795 RESID 50 (V): CA 59.245 59.245 60.792 -1.547 RESID 50 (V): CB 35.976 35.976 35.124 0.852 RESID 50 (V): H 9.210 9.210 8.167 1.043 RESID 51 (I): N 121.739 121.739 124.575 -2.836 RESID 51 (I): HA 4.021 4.021 4.489 -0.468 RESID 51 (I): C 175.868 175.868 174.107 1.761 RESID 51 (I): CA 61.108 61.108 60.504 0.604 RESID 51 (I): CB 39.340 39.340 38.955 0.385 RESID 51 (I): H 8.279 8.279 8.364 -0.085 RESID 52 (I): N 126.048 126.048 123.740 2.308 RESID 52 (I): HA 4.027 4.027 4.559 -0.532 RESID 52 (I): C 176.343 176.343 174.702 1.641 RESID 52 (I): CA 58.856 58.856 58.320 0.536 RESID 52 (I): CB 35.576 35.576 40.878 -5.302 RESID 52 (I): H 8.454 8.454 7.930 0.524 RESID 53 (D): N 127.679 127.679 118.117 9.562 RESID 53 (D): C 176.811 176.811 176.663 0.148 RESID 53 (D): CA 54.125 54.125 52.947 1.178 RESID 53 (D): CB 44.609 44.609 40.107 4.502 RESID 53 (D): H 7.698 7.698 8.289 -0.591 RESID 54 (P): HA 4.188 4.188 4.321 -0.133 RESID 54 (P): C 178.175 178.175 178.111 0.064 RESID 54 (P): CA 66.346 66.346 64.962 1.384 RESID 54 (P): CB 32.210 32.210 32.063 0.147 RESID 55 (S): N 113.470 113.470 114.584 -1.114 RESID 55 (S): HA 4.282 4.282 4.465 -0.183 RESID 55 (S): C 174.884 174.884 175.582 -0.698 RESID 55 (S): CA 61.090 61.090 60.893 0.197 RESID 55 (S): CB 62.971 62.971 62.929 0.042 RESID 55 (S): H 8.853 8.853 8.427 0.426 RESID 56 (W): N 120.568 120.568 120.031 0.537 RESID 56 (W): HA 4.467 4.467 4.821 -0.354 RESID 56 (W): C 176.386 176.386 177.062 -0.676 RESID 56 (W): CA 58.465 58.465 57.283 1.182 RESID 56 (W): CB 33.371 33.371 29.589 3.782 RESID 56 (W): H 8.656 8.656 7.755 0.901 RESID 57 (Y): N 121.686 121.686 122.484 -0.798 RESID 57 (Y): HA 3.716 3.716 3.996 -0.280 RESID 57 (Y): C 176.621 176.621 177.158 -0.537 RESID 57 (Y): CA 64.137 64.137 62.591 1.546 RESID 57 (Y): CB 38.967 38.967 38.389 0.578 RESID 57 (Y): H 7.329 7.329 8.013 -0.684 RESID 58 (D): N 119.983 119.983 118.034 1.949 RESID 58 (D): HA 4.390 4.390 4.376 0.014 RESID 58 (D): C 178.509 178.509 178.232 0.277 RESID 58 (D): CA 57.914 57.914 56.533 1.381 RESID 58 (D): CB 39.741 39.741 40.538 -0.797 RESID 58 (D): H 9.033 9.033 8.381 0.652 RESID 59 (I): N 122.534 122.534 119.840 2.694 RESID 59 (I): HA 3.809 3.809 3.844 -0.035 RESID 59 (I): C 178.418 178.418 177.854 0.564 RESID 59 (I): CA 64.650 64.650 64.513 0.137 RESID 59 (I): CB 38.514 38.514 38.366 0.148 RESID 59 (I): H 7.894 7.894 7.519 0.375 RESID 60 (V): N 118.811 118.811 118.146 0.665 RESID 60 (V): HA 3.459 3.459 3.890 -0.431 RESID 60 (V): C 178.294 178.294 177.841 0.453 RESID 60 (V): CA 67.819 67.819 64.709 3.110 RESID 60 (V): CB 31.268 31.268 30.743 0.525 RESID 60 (V): H 8.265 8.265 8.559 -0.294 RESID 61 (E): N 121.332 121.332 118.995 2.337 RESID 61 (E): HA 3.625 3.625 3.870 -0.245 RESID 61 (E): C 177.407 177.407 177.407 0.000 RESID 61 (E): CA 59.055 59.055 58.979 0.076 RESID 61 (E): CB 28.425 28.425 29.567 -1.142 RESID 61 (E): H 8.036 8.036 8.086 -0.050 RESID 62 (Q): N 117.653 117.653 115.540 2.113 RESID 62 (Q): HA 3.734 3.734 4.165 -0.431 RESID 62 (Q): C 177.586 177.586 177.309 0.277 RESID 62 (Q): CA 58.476 58.476 57.711 0.765 RESID 62 (Q): CB 28.100 28.100 28.747 -0.647 RESID 62 (Q): H 7.912 7.912 7.279 0.633 RESID 63 (H): N 113.347 113.347 119.431 -6.084 RESID 63 (H): HA 4.438 4.438 4.447 -0.009 RESID 63 (H): C 177.626 177.626 174.754 2.872 RESID 63 (H): CA 56.824 56.824 57.381 -0.557 RESID 63 (H): CB 31.805 31.805 30.713 1.092 RESID 63 (H): H 6.929 6.929 8.315 -1.386 RESID 64 (N): N 121.506 121.506 117.491 4.015 RESID 64 (N): HA 5.081 5.081 4.684 0.397 RESID 64 (N): C 172.577 172.577 173.513 -0.936 RESID 64 (N): CA 52.317 52.317 52.404 -0.087 RESID 64 (N): CB 40.113 40.113 40.673 -0.560 RESID 64 (N): H 7.875 7.875 7.645 0.230 RESID 65 (E): N 126.101 126.101 123.068 3.033 RESID 65 (E): HA 4.132 4.132 4.370 -0.238 RESID 65 (E): C 176.297 176.297 175.970 0.327 RESID 65 (E): CA 57.575 57.575 55.879 1.696 RESID 65 (E): CB 30.195 30.195 30.771 -0.576 RESID 65 (E): H 8.791 8.791 8.481 0.310 RESID 66 (I): N 125.274 125.274 118.397 6.877 RESID 66 (I): HA 3.995 3.995 4.385 -0.390 RESID 66 (I): C 176.257 176.257 175.419 0.838 RESID 66 (I): CA 62.046 62.046 60.157 1.889 RESID 66 (I): CB 37.899 37.899 39.585 -1.686 RESID 66 (I): H 8.973 8.973 8.037 0.936 RESID 67 (S): N 125.487 125.487 120.936 4.551 RESID 67 (S): HA 4.439 4.439 4.605 -0.166 RESID 67 (S): C 174.736 174.736 175.158 -0.422 RESID 67 (S): CA 58.127 58.127 57.510 0.618 RESID 67 (S): CB 66.057 66.057 64.644 1.413 RESID 67 (S): H 8.585 8.585 8.484 0.101 RESID 68 (D): N 122.043 122.043 121.655 0.388 RESID 68 (D): HA 4.309 4.309 4.385 -0.076 RESID 68 (D): C 178.298 178.298 178.037 0.261 RESID 68 (D): CA 57.596 57.596 57.684 -0.088 RESID 68 (D): CB 40.548 40.548 40.563 -0.015 RESID 68 (D): H 8.929 8.929 8.840 0.089 RESID 69 (E): N 118.225 118.225 119.027 -0.802 RESID 69 (E): HA 3.960 3.960 4.178 -0.218 RESID 69 (E): C 178.938 178.938 178.467 0.471 RESID 69 (E): CA 60.728 60.728 58.622 2.106 RESID 69 (E): CB 29.492 29.492 29.313 0.179 RESID 69 (E): H 8.852 8.852 8.320 0.532 RESID 70 (E): N 121.051 121.051 120.842 0.209 RESID 70 (E): HA 3.820 3.820 4.068 -0.248 RESID 70 (E): C 177.857 177.857 178.825 -0.968 RESID 70 (E): CA 59.443 59.443 59.189 0.254 RESID 70 (E): CB 28.344 28.344 29.315 -0.971 RESID 70 (E): H 7.923 7.923 8.249 -0.326 RESID 71 (N): N 118.461 118.461 116.107 2.354 RESID 71 (N): HA 4.360 4.360 4.438 -0.078 RESID 71 (N): C 177.621 177.621 177.679 -0.058 RESID 71 (N): CA 56.919 56.919 55.784 1.135 RESID 71 (N): CB 38.688 38.688 38.591 0.097 RESID 71 (N): H 7.988 7.988 8.318 -0.330 RESID 72 (D): N 118.807 118.807 118.245 0.562 RESID 72 (D): HA 4.249 4.249 4.512 -0.263 RESID 72 (D): C 178.772 178.772 177.692 1.080 RESID 72 (D): CA 57.507 57.507 56.340 1.167 RESID 72 (D): CB 40.932 40.932 41.039 -0.107 RESID 72 (D): H 8.129 8.129 7.628 0.501 RESID 73 (M): N 117.610 117.610 119.032 -1.422 RESID 73 (M): HA 4.415 4.415 4.218 0.197 RESID 73 (M): C 180.694 180.694 178.199 2.495 RESID 73 (M): CA 56.144 56.144 58.070 -1.926 RESID 73 (M): CB 34.126 34.126 32.607 1.519 RESID 73 (M): H 7.523 7.523 7.690 -0.167 RESID 74 (L): N 123.258 123.258 116.717 6.541 RESID 74 (L): HA 3.768 3.768 4.270 -0.502 RESID 74 (L): C 178.471 178.471 178.165 0.306 RESID 74 (L): CA 57.865 57.865 58.087 -0.223 RESID 74 (L): CB 41.013 41.013 41.111 -0.098 RESID 74 (L): H 8.850 8.850 7.699 1.151 RESID 75 (D): N 115.491 115.491 120.199 -4.708 RESID 75 (D): HA 4.320 4.320 4.493 -0.173 RESID 75 (D): C 177.521 177.521 176.877 0.644 RESID 75 (D): CA 57.000 57.000 56.664 0.336 RESID 75 (D): CB 41.163 41.163 40.684 0.479 RESID 75 (D): H 7.439 7.439 7.813 -0.374 RESID 76 (L): N 116.660 116.660 118.621 -1.961 RESID 76 (L): HA 4.280 4.280 4.511 -0.231 RESID 76 (L): C 177.224 177.224 176.087 1.137 RESID 76 (L): CA 54.067 54.067 54.027 0.040 RESID 76 (L): CB 42.211 42.211 42.670 -0.459 RESID 76 (L): H 7.039 7.039 7.364 -0.325 RESID 77 (A): N 123.914 123.914 123.299 0.615 RESID 77 (A): HA 4.074 4.074 4.337 -0.263 RESID 77 (A): C 177.216 177.216 176.363 0.853 RESID 77 (A): CA 52.304 52.304 52.244 0.060 RESID 77 (A): CB 18.204 18.204 18.066 0.138 RESID 77 (A): H 7.736 7.736 7.542 0.194 RESID 78 (F): N 122.688 122.688 124.660 -1.972 RESID 78 (F): HA 4.415 4.415 4.631 -0.216 RESID 78 (F): C 176.460 176.460 176.656 -0.196 RESID 78 (F): CA 57.752 57.752 57.775 -0.023 RESID 78 (F): CB 39.221 39.221 40.962 -1.741 RESID 78 (F): H 8.310 8.310 7.990 0.320 RESID 79 (G): N 112.822 112.822 113.776 -0.954 RESID 79 (G): C 174.510 174.510 173.458 1.052 RESID 79 (G): CA 46.279 46.279 44.620 1.659 RESID 79 (G): H 8.383 8.383 8.172 0.211 RESID 80 (L): N 118.988 118.988 122.584 -3.596 RESID 80 (L): HA 3.754 3.754 4.462 -0.708 RESID 80 (L): C 176.528 176.528 177.103 -0.575 RESID 80 (L): CA 56.497 56.497 54.944 1.553 RESID 80 (L): CB 42.808 42.808 43.125 -0.317 RESID 80 (L): H 6.978 6.978 7.598 -0.620 RESID 81 (T): N 118.057 118.057 111.740 6.317 RESID 81 (T): HA 4.857 4.857 4.391 0.466 RESID 81 (T): C 175.739 175.739 174.267 1.472 RESID 81 (T): CA 60.194 60.194 60.940 -0.746 RESID 81 (T): CB 73.868 73.868 70.126 3.741 RESID 81 (T): H 9.176 9.176 8.059 1.117 RESID 82 (D): N 118.080 118.080 117.766 0.314 RESID 82 (D): HA 4.379 4.379 4.437 -0.058 RESID 82 (D): C 176.700 176.700 176.684 0.016 RESID 82 (D): CA 55.835 55.835 55.273 0.562 RESID 82 (D): CB 40.675 40.675 40.783 -0.108 RESID 82 (D): H 8.679 8.679 8.556 0.123 RESID 83 (T): N 107.059 107.059 108.466 -1.407 RESID 83 (T): HA 4.253 4.253 4.198 0.055 RESID 83 (T): C 174.494 174.494 174.308 0.186 RESID 83 (T): CA 59.749 59.749 63.251 -3.502 RESID 83 (T): CB 66.801 66.801 69.330 -2.529 RESID 83 (T): H 7.893 7.893 7.547 0.346 RESID 84 (S): N 121.526 121.526 118.040 3.486 RESID 84 (S): HA 5.080 5.080 4.534 0.546 RESID 84 (S): C 173.561 173.561 174.696 -1.135 RESID 84 (S): CA 61.844 61.844 58.209 3.635 RESID 84 (S): CB 64.933 64.933 63.592 1.341 RESID 84 (S): H 6.993 6.993 7.427 -0.434 RESID 85 (R): N 118.632 118.632 128.554 -9.922 RESID 85 (R): HA 4.809 4.809 4.756 0.053 RESID 85 (R): C 175.213 175.213 175.582 -0.369 RESID 85 (R): CA 52.209 52.209 55.040 -2.831 RESID 85 (R): CB 35.685 35.685 32.589 3.096 RESID 85 (R): H 9.358 9.358 8.074 1.284 RESID 86 (L): N 120.203 120.203 120.989 -0.786 RESID 86 (L): H 9.122 9.122 8.906 0.216 RESID 89 (Q): HA 4.188 4.188 4.493 -0.305 RESID 89 (Q): C 173.992 173.992 174.621 -0.629 RESID 89 (Q): CA 53.850 53.850 54.522 -0.672 RESID 89 (Q): CB 29.721 29.721 30.215 -0.494 RESID 90 (I): N 117.060 117.060 118.279 -1.219 RESID 90 (I): HA 3.787 3.787 3.776 0.011 RESID 90 (I): C 173.762 173.762 174.523 -0.761 RESID 90 (I): CA 58.765 58.765 61.855 -3.090 RESID 90 (I): CB 37.268 37.268 35.881 1.387 RESID 90 (I): H 6.736 6.736 8.213 -1.477 RESID 91 (I): N 128.173 128.173 119.841 8.332 RESID 91 (I): HA 3.895 3.895 4.616 -0.721 RESID 91 (I): C 175.955 175.955 175.499 0.456 RESID 91 (I): CA 60.160 60.160 59.021 1.139 RESID 91 (I): CB 37.104 37.104 39.152 -2.048 RESID 91 (I): H 8.157 8.157 7.986 0.171 RESID 92 (L): N 127.403 127.403 127.954 -0.551 RESID 92 (L): HA 4.105 4.105 4.332 -0.227 RESID 92 (L): C 174.391 174.391 176.695 -2.304 RESID 92 (L): CA 54.805 54.805 56.031 -1.226 RESID 92 (L): CB 40.594 40.594 42.556 -1.962 RESID 92 (L): H 8.979 8.979 8.867 0.112 RESID 93 (T): N 110.385 110.385 109.687 0.698 RESID 93 (T): HA 4.760 4.760 4.976 -0.216 RESID 93 (T): C 176.119 176.119 174.882 1.237 RESID 93 (T): CA 59.059 59.059 59.668 -0.609 RESID 93 (T): CB 72.517 72.517 70.829 1.688 RESID 93 (T): H 6.270 6.270 8.187 -1.917 RESID 94 (K): N 120.484 120.484 122.985 -2.501 RESID 94 (K): HA 3.684 3.684 4.089 -0.405 RESID 94 (K): C 177.634 177.634 178.002 -0.368 RESID 94 (K): CA 59.586 59.586 58.788 0.798 RESID 94 (K): CB 31.690 31.690 32.124 -0.434 RESID 94 (K): H 9.071 9.071 8.889 0.182 RESID 95 (E): N 118.365 118.365 119.899 -1.534 RESID 95 (E): HA 3.960 3.960 4.156 -0.196 RESID 95 (E): C 176.639 176.639 177.828 -1.189 RESID 95 (E): CA 59.480 59.480 58.510 0.970 RESID 95 (E): CB 28.224 28.224 29.209 -0.985 RESID 95 (E): H 8.422 8.422 7.981 0.441 RESID 96 (L): N 116.407 116.407 119.465 -3.058 RESID 96 (L): HA 4.453 4.453 4.433 0.020 RESID 96 (L): C 174.106 174.106 176.149 -2.043 RESID 96 (L): CA 53.499 53.499 54.083 -0.584 RESID 96 (L): CB 40.899 40.899 41.394 -0.495 RESID 96 (L): H 7.727 7.727 7.498 0.229 RESID 97 (D): N 116.722 116.722 120.455 -3.733 RESID 97 (D): HA 4.012 4.012 4.317 -0.305 RESID 97 (D): C 175.803 175.803 177.870 -2.067 RESID 97 (D): CA 56.511 56.511 54.837 1.674 RESID 97 (D): CB 41.691 41.691 40.120 1.571 RESID 97 (D): H 7.046 7.046 7.944 -0.898 RESID 98 (G): N 117.545 117.545 112.588 4.957 RESID 98 (G): C 173.481 173.481 173.437 0.044 RESID 98 (G): CA 44.602 44.602 45.320 -0.718 RESID 98 (G): H 8.957 8.957 8.482 0.475 RESID 99 (L): N 122.555 122.555 120.289 2.266 RESID 99 (L): C 173.036 173.036 175.790 -2.754 RESID 99 (L): CA 55.737 55.737 53.470 2.267 RESID 99 (L): CB 42.087 42.087 44.606 -2.519 RESID 99 (L): H 7.239 7.239 7.976 -0.737 RESID 100 (C): N 121.421 121.421 122.082 -0.661 RESID 100 (C): HA 5.219 5.219 5.012 0.207 RESID 100 (C): C 172.184 172.184 174.157 -1.973 RESID 100 (C): CA 54.042 54.042 58.056 -4.013 RESID 100 (C): CB 45.330 45.330 28.600 16.730 RESID 100 (C): H 5.355 5.355 8.453 -3.098 RESID 101 (V): N 121.510 121.510 119.129 2.381 RESID 101 (V): HA 4.435 4.435 4.528 -0.093 RESID 101 (V): C 172.314 172.314 173.808 -1.494 RESID 101 (V): CA 59.936 59.936 58.838 1.098 RESID 101 (V): CB 34.396 34.396 34.348 0.048 RESID 101 (V): H 8.691 8.691 8.822 -0.131 RESID 102 (I): N 126.427 126.427 119.749 6.678 RESID 102 (I): HA 4.505 4.505 3.900 0.605 RESID 102 (I): C 175.584 175.584 176.344 -0.760 RESID 102 (I): CA 60.603 60.603 59.080 1.523 RESID 102 (I): CB 40.383 40.383 37.616 2.767 RESID 102 (I): H 9.582 9.582 7.900 1.682 RESID 103 (L): N 127.589 127.589 123.739 3.850 RESID 103 (L): HA 4.665 4.665 3.644 1.021 RESID 103 (L): C 174.725 174.725 176.100 -1.375 RESID 103 (L): CA 52.048 52.048 53.588 -1.540 RESID 103 (L): CB 40.970 40.970 40.904 0.066 RESID 103 (L): H 8.321 8.321 7.877 0.444 RESID 104 (P): HA 4.306 4.306 4.303 0.003 RESID 104 (P): C 176.389 176.389 176.538 -0.149 RESID 104 (P): CA 62.963 62.963 64.519 -1.556 RESID 104 (P): CB 32.265 32.265 32.128 0.137 RESID 105 (T): N 113.257 113.257 110.837 2.420 RESID 105 (T): HA 4.139 4.139 4.398 -0.259 RESID 105 (T): C 174.080 174.080 172.710 1.370 RESID 105 (T): CA 62.593 62.593 60.266 2.327 RESID 105 (T): CB 69.871 69.871 70.613 -0.742 RESID 105 (T): H 8.108 8.108 7.307 0.801 RESID 106 (E): N 122.035 122.035 123.818 -1.783 RESID 106 (E): HA 4.352 4.352 4.213 0.139 RESID 106 (E): C 176.012 176.012 175.814 0.198 RESID 106 (E): CA 56.393 56.393 57.613 -1.220 RESID 106 (E): CB 31.113 31.113 29.804 1.309 RESID 106 (E): H 8.291 8.291 8.522 -0.231 RESID 107 (T): N 115.185 115.185 120.065 -4.880 RESID 107 (T): HA 4.240 4.240 4.486 -0.246 RESID 107 (T): C 174.345 174.345 173.017 1.328 RESID 107 (T): CA 61.839 61.839 61.524 0.315 RESID 107 (T): CB 70.027 70.027 69.799 0.228 RESID 107 (T): H 8.308 8.308 8.203 0.105 RESID 108 (R): N 122.789 122.789 123.644 -0.855 RESID 108 (R): HA 4.133 4.133 4.685 -0.552 RESID 108 (R): C 175.543 175.543 174.886 0.657 RESID 108 (R): CA 56.088 56.088 55.739 0.350 RESID 108 (R): CB 30.906 30.906 32.571 -1.665 RESID 108 (R): H 8.289 8.289 8.098 0.191 RESID 109 (N): N 120.177 120.177 118.633 1.544 RESID 109 (N): HA 4.579 4.579 4.741 -0.162 RESID 109 (N): C 175.106 175.106 175.021 0.085 RESID 109 (N): CA 53.134 53.134 52.773 0.361 RESID 109 (N): CB 38.735 38.735 39.826 -1.091 RESID 109 (N): H 8.365 8.365 8.471 -0.106 RESID 110 (I): N 120.936 120.936 120.397 0.539 RESID 110 (I): HA 4.070 4.070 4.033 0.037 RESID 110 (I): C 175.914 175.914 174.720 1.194 RESID 110 (I): CA 61.340 61.340 61.721 -0.381 RESID 110 (I): CB 38.861 38.861 36.229 2.632 RESID 110 (I): H 7.983 7.983 8.114 -0.131 RESID 111 (S): N 118.751 118.751 115.952 2.799 RESID 111 (S): HA 4.340 4.340 4.591 -0.251 RESID 111 (S): C 173.977 173.977 172.457 1.520 RESID 111 (S): CA 58.315 58.315 58.200 0.115 RESID 111 (S): CB 63.845 63.845 64.060 -0.215 RESID 111 (S): H 8.176 8.176 7.883 0.293 RESID 112 (F): N 122.536 122.536 125.382 -2.846 RESID 112 (F): HA 4.555 4.555 4.873 -0.318 RESID 112 (F): C 175.282 175.282 175.566 -0.284 RESID 112 (F): CA 57.743 57.743 57.903 -0.160 RESID 112 (F): CB 39.708 39.708 40.162 -0.454 RESID 112 (F): H 8.118 8.118 8.689 -0.571 RESID 113 (V): N 122.561 122.561 118.552 4.009 RESID 113 (V): HA 3.922 3.922 4.132 -0.210 RESID 113 (V): C 175.447 175.447 176.354 -0.907 RESID 113 (V): CA 62.237 62.237 63.369 -1.132 RESID 113 (V): CB 32.899 32.899 32.770 0.129 RESID 113 (V): H 7.907 7.907 8.071 -0.164 RESID 114 (K): N 125.629 125.629 119.582 6.047 RESID 114 (K): HA 4.208 4.208 4.531 -0.323 RESID 114 (K): C 176.039 176.039 174.964 1.075 RESID 114 (K): CA 56.316 56.316 56.079 0.237 RESID 114 (K): CB 33.152 33.152 33.268 -0.116 RESID 114 (K): H 8.283 8.283 8.145 0.138 RESID 115 (N): N 121.240 121.240 117.899 3.341 RESID 115 (N): HA 4.672 4.672 5.147 -0.475 RESID 115 (N): C 174.230 174.230 173.975 0.255 RESID 115 (N): CA 53.356 53.356 52.505 0.851 RESID 115 (N): CB 39.079 39.079 40.779 -1.700 RESID 115 (N): H 8.452 8.452 7.786 0.666 N HA C CA CB H RESID 3 (L): 2.911 0.256 1.967 -0.316 -2.748 0.668 RESID 4 (I): 2.654 -0.105 -0.197 -0.655 -1.423 0.876 RESID 5 (T): 2.475 0.334 -0.928 0.651 0.917 0.688 RESID 6 (F): -2.257 -0.196 0.869 0.971 0.056 1.174 RESID 7 (I): 2.549 0.204 1.517 0.160 -1.747 1.614 RESID 8 (S): 2.325 ----- -0.439 4.296 -1.604 -0.044 RESID 9 (P): ----- -0.080 0.018 1.013 0.290 ----- RESID 10 (D): -3.505 -0.334 0.160 -0.653 -1.131 -0.216 RESID 11 (G): 1.472 ----- 0.281 -0.767 ----- 0.700 RESID 12 (S): 2.458 -0.358 -0.967 1.610 -0.082 0.627 RESID 13 (R): -1.288 0.013 0.581 -0.022 0.039 0.147 RESID 14 (K): 0.957 -0.003 -1.206 1.256 1.904 -0.227 RESID 15 (T): 3.001 0.524 -0.107 0.302 0.818 0.031 RESID 16 (Y): 2.387 -0.023 0.334 0.485 4.284 1.352 RESID 17 (E): -2.571 0.154 -0.609 -1.289 1.013 -0.205 RESID 18 (A): -1.523 -0.311 0.927 -1.365 0.645 0.229 RESID 19 (Y): 2.548 0.024 1.488 -1.574 -4.430 -0.065 RESID 20 (D): 1.896 -0.507 0.484 1.674 0.469 -0.381 RESID 21 (G): 2.447 ----- -0.038 -0.639 ----- 0.537 RESID 22 (E): 1.716 0.063 -0.918 0.007 -0.016 0.049 RESID 23 (T): -9.622 0.963 0.690 -0.523 2.644 -0.221 RESID 24 (L): -2.959 -0.074 0.358 0.731 0.869 -0.404 RESID 25 (L): -3.685 -0.100 -2.642 -0.166 1.944 -0.939 RESID 26 (S): -0.211 0.340 0.698 0.492 -0.292 0.239 RESID 27 (L): -0.604 -0.090 1.673 1.747 0.209 0.577 RESID 28 (A): 0.026 -0.507 0.021 0.015 0.537 0.429 RESID 29 (H): 1.345 0.289 1.395 -0.695 -0.907 0.949 RESID 30 (R): 1.683 -0.090 -0.712 1.461 -0.121 0.505 RESID 31 (N): -1.644 0.167 -2.184 -1.087 1.166 -1.014 RESID 32 (N): -0.789 -0.043 0.408 0.702 0.553 -0.515 RESID 33 (V): 0.106 -0.627 1.864 1.613 -2.556 0.657 RESID 34 (D): 1.234 -0.364 -2.956 0.002 -0.666 0.027 RESID 35 (L): 2.833 -0.170 -1.727 0.137 ----- -0.012 RESID 49 (H): ----- 0.095 -2.362 0.092 -0.833 ----- RESID 50 (V): 2.511 -0.326 -1.795 -1.547 0.852 1.043 RESID 51 (I): -2.836 -0.468 1.761 0.604 0.385 -0.085 RESID 52 (I): 2.308 -0.532 1.641 0.536 -5.302 0.524 RESID 53 (D): 9.562 ----- 0.148 1.178 4.502 -0.591 RESID 54 (P): ----- -0.133 0.064 1.384 0.147 ----- RESID 55 (S): -1.114 -0.183 -0.698 0.197 0.042 0.426 RESID 56 (W): 0.537 -0.354 -0.676 1.182 3.782 0.901 RESID 57 (Y): -0.798 -0.280 -0.537 1.546 0.578 -0.684 RESID 58 (D): 1.949 0.014 0.277 1.381 -0.797 0.652 RESID 59 (I): 2.694 -0.035 0.564 0.137 0.148 0.375 RESID 60 (V): 0.665 -0.431 0.453 3.110 0.525 -0.294 RESID 61 (E): 2.337 -0.245 0.000 0.076 -1.142 -0.050 RESID 62 (Q): 2.113 -0.431 0.277 0.765 -0.647 0.633 RESID 63 (H): -6.084 -0.009 2.872 -0.557 1.092 -1.386 RESID 64 (N): 4.015 0.397 -0.936 -0.087 -0.560 0.230 RESID 65 (E): 3.033 -0.238 0.327 1.696 -0.576 0.310 RESID 66 (I): 6.877 -0.390 0.838 1.889 -1.686 0.936 RESID 67 (S): 4.551 -0.166 -0.422 0.618 1.413 0.101 RESID 68 (D): 0.388 -0.076 0.261 -0.088 -0.015 0.089 RESID 69 (E): -0.802 -0.218 0.471 2.106 0.179 0.532 RESID 70 (E): 0.209 -0.248 -0.968 0.254 -0.971 -0.326 RESID 71 (N): 2.354 -0.078 -0.058 1.135 0.097 -0.330 RESID 72 (D): 0.562 -0.263 1.080 1.167 -0.107 0.501 RESID 73 (M): -1.422 0.197 2.495 -1.926 1.519 -0.167 RESID 74 (L): 6.541 -0.502 0.306 -0.223 -0.098 1.151 RESID 75 (D): -4.708 -0.173 0.644 0.336 0.479 -0.374 RESID 76 (L): -1.961 -0.231 1.137 0.040 -0.459 -0.325 RESID 77 (A): 0.615 -0.263 0.853 0.060 0.138 0.194 RESID 78 (F): -1.972 -0.216 -0.196 -0.023 -1.741 0.320 RESID 79 (G): -0.954 ----- 1.052 1.659 ----- 0.211 RESID 80 (L): -3.596 -0.708 -0.575 1.553 -0.317 -0.620 RESID 81 (T): 6.317 0.466 1.472 -0.746 3.741 1.117 RESID 82 (D): 0.314 -0.058 0.016 0.562 -0.108 0.123 RESID 83 (T): -1.407 0.055 0.186 -3.502 -2.529 0.346 RESID 84 (S): 3.486 0.546 -1.135 3.635 1.341 -0.434 RESID 85 (R): -9.922 0.053 -0.369 -2.831 3.096 1.284 RESID 86 (L): -0.786 ----- ----- ----- ----- 0.216 RESID 89 (Q): ----- -0.305 -0.629 -0.672 -0.494 ----- RESID 90 (I): -1.219 0.011 -0.761 -3.090 1.387 -1.477 RESID 91 (I): 8.332 -0.721 0.456 1.139 -2.048 0.171 RESID 92 (L): -0.551 -0.227 -2.304 -1.226 -1.962 0.112 RESID 93 (T): 0.698 -0.216 1.237 -0.609 1.688 -1.917 RESID 94 (K): -2.501 -0.405 -0.368 0.798 -0.434 0.182 RESID 95 (E): -1.534 -0.196 -1.189 0.970 -0.985 0.441 RESID 96 (L): -3.058 0.020 -2.043 -0.584 -0.495 0.229 RESID 97 (D): -3.733 -0.305 -2.067 1.674 1.571 -0.898 RESID 98 (G): 4.957 ----- 0.044 -0.718 ----- 0.475 RESID 99 (L): 2.266 ----- -2.754 2.267 -2.519 -0.737 RESID 100 (C): -0.661 0.207 -1.973 -4.013 16.730 -3.098 RESID 101 (V): 2.381 -0.093 -1.494 1.098 0.048 -0.131 RESID 102 (I): 6.678 0.605 -0.760 1.523 2.767 1.682 RESID 103 (L): 3.850 1.021 -1.375 -1.540 0.066 0.444 RESID 104 (P): ----- 0.003 -0.149 -1.556 0.137 ----- RESID 105 (T): 2.420 -0.259 1.370 2.327 -0.742 0.801 RESID 106 (E): -1.783 0.139 0.198 -1.220 1.309 -0.231 RESID 107 (T): -4.880 -0.246 1.328 0.315 0.228 0.105 RESID 108 (R): -0.855 -0.552 0.657 0.350 -1.665 0.191 RESID 109 (N): 1.544 -0.162 0.085 0.361 -1.091 -0.106 RESID 110 (I): 0.539 0.037 1.194 -0.381 2.632 -0.131 RESID 111 (S): 2.799 -0.251 1.520 0.115 -0.215 0.293 RESID 112 (F): -2.846 -0.318 -0.284 -0.160 -0.454 -0.571 RESID 113 (V): 4.009 -0.210 -0.907 -1.132 0.129 -0.164 RESID 114 (K): 6.047 -0.323 1.075 0.237 -0.116 0.138 RESID 115 (N): 3.341 -0.475 0.255 0.851 -1.700 0.666 DATA CS_STAT_INFO N RMS: 3.385 ppm Count: 93 Average Difference: -0.647 +/- 3.341 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 99 Average Difference: 0.073 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 98 Average Difference: 0.016 +/- 1.185 ppm DATA CS_STAT_INFO CA RMS: 1.377 ppm Count: 98 Average Difference: -0.235 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 2.372 ppm Count: 93 Average Difference: -0.214 +/- 2.375 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 93 Average Difference: -0.117 +/- 0.721 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.138 4.138 4.504 -0.366 RESID 2 (P): C 174.711 174.711 175.038 -0.327 RESID 2 (P): CA 61.918 61.918 62.528 -0.610 RESID 2 (P): CB 31.604 31.604 33.217 -1.613 RESID 3 (L): N 122.430 122.430 119.920 2.510 RESID 3 (L): HA 4.840 4.840 4.533 0.307 RESID 3 (L): C 176.954 176.954 175.188 1.766 RESID 3 (L): CA 53.697 53.697 53.907 -0.210 RESID 3 (L): CB 42.404 42.404 44.450 -2.046 RESID 3 (L): H 8.745 8.745 8.171 0.574 RESID 4 (I): N 125.237 125.237 124.652 0.585 RESID 4 (I): HA 4.465 4.465 4.451 0.014 RESID 4 (I): C 174.949 174.949 174.978 -0.029 RESID 4 (I): CA 57.967 57.967 58.253 -0.286 RESID 4 (I): CB 38.795 38.795 40.075 -1.280 RESID 4 (I): H 8.824 8.824 7.875 0.949 RESID 5 (T): N 124.237 124.237 122.892 1.345 RESID 5 (T): HA 5.133 5.133 4.728 0.405 RESID 5 (T): C 172.705 172.705 173.766 -1.061 RESID 5 (T): CA 61.945 61.945 61.973 -0.028 RESID 5 (T): CB 70.736 70.736 69.326 1.410 RESID 5 (T): H 8.802 8.802 7.981 0.821 RESID 6 (F): N 124.358 124.358 127.024 -2.666 RESID 6 (F): HA 5.244 5.244 5.590 -0.346 RESID 6 (F): C 176.172 176.172 175.827 0.345 RESID 6 (F): CA 56.309 56.309 55.561 0.748 RESID 6 (F): CB 42.111 42.111 40.700 1.411 RESID 6 (F): H 9.239 9.239 8.315 0.924 RESID 7 (I): N 126.251 126.251 122.701 3.550 RESID 7 (I): HA 4.847 4.847 4.766 0.081 RESID 7 (I): C 176.608 176.608 175.756 0.852 RESID 7 (I): CA 60.317 60.317 60.432 -0.115 RESID 7 (I): CB 38.252 38.252 40.432 -2.180 RESID 7 (I): H 9.509 9.509 8.149 1.360 RESID 8 (S): N 124.211 124.211 120.354 3.857 RESID 8 (S): C 174.143 174.143 174.460 -0.317 RESID 8 (S): CA 59.506 59.506 56.171 3.335 RESID 8 (S): CB 62.938 62.938 64.352 -1.414 RESID 8 (S): H 8.880 8.880 8.667 0.213 RESID 9 (P): HA 4.326 4.326 4.559 -0.233 RESID 9 (P): C 176.530 176.530 176.191 0.339 RESID 9 (P): CA 65.685 65.685 64.933 0.752 RESID 9 (P): CB 31.920 31.920 31.863 0.057 RESID 10 (D): N 113.865 113.865 117.097 -3.232 RESID 10 (D): HA 4.413 4.413 4.581 -0.168 RESID 10 (D): C 177.083 177.083 176.748 0.335 RESID 10 (D): CA 53.302 53.302 54.531 -1.229 RESID 10 (D): CB 39.571 39.571 40.618 -1.047 RESID 10 (D): H 7.667 7.667 8.448 -0.781 RESID 11 (G): N 109.808 109.808 106.723 3.085 RESID 11 (G): C 174.638 174.638 174.469 0.169 RESID 11 (G): CA 44.844 44.844 44.825 0.019 RESID 11 (G): H 8.538 8.538 7.550 0.988 RESID 12 (S): N 118.381 118.381 115.475 2.906 RESID 12 (S): HA 4.224 4.224 4.775 -0.551 RESID 12 (S): C 172.370 172.370 173.293 -0.923 RESID 12 (S): CA 59.344 59.344 57.632 1.712 RESID 12 (S): CB 63.909 63.909 64.664 -0.755 RESID 12 (S): H 8.233 8.233 7.994 0.239 RESID 13 (R): N 119.429 119.429 119.419 0.010 RESID 13 (R): HA 5.322 5.322 5.434 -0.112 RESID 13 (R): C 175.622 175.622 175.262 0.360 RESID 13 (R): CA 54.652 54.652 55.046 -0.394 RESID 13 (R): CB 33.616 33.616 34.066 -0.450 RESID 13 (R): H 8.386 8.386 8.447 -0.061 RESID 14 (K): N 122.872 122.872 121.888 0.984 RESID 14 (K): HA 4.409 4.409 4.823 -0.414 RESID 14 (K): C 173.900 173.900 174.884 -0.984 RESID 14 (K): CA 55.236 55.236 54.795 0.441 RESID 14 (K): CB 37.200 37.200 36.193 1.007 RESID 14 (K): H 8.313 8.313 9.190 -0.877 RESID 15 (T): N 119.577 119.577 117.230 2.347 RESID 15 (T): HA 5.021 5.021 4.690 0.331 RESID 15 (T): C 173.125 173.125 173.384 -0.259 RESID 15 (T): CA 61.744 61.744 61.939 -0.195 RESID 15 (T): CB 70.674 70.674 69.974 0.700 RESID 15 (T): H 8.058 8.058 8.477 -0.419 RESID 16 (Y): N 124.739 124.739 125.130 -0.391 RESID 16 (Y): HA 4.793 4.793 4.751 0.042 RESID 16 (Y): C 174.110 174.110 174.825 -0.715 RESID 16 (Y): CA 56.177 56.177 57.591 -1.414 RESID 16 (Y): CB 43.856 43.856 42.741 1.115 RESID 16 (Y): H 9.192 9.192 7.987 1.205 RESID 17 (E): N 120.492 120.492 125.424 -4.932 RESID 17 (E): HA 4.402 4.402 4.352 0.050 RESID 17 (E): C 175.431 175.431 175.347 0.084 RESID 17 (E): CA 55.885 55.885 57.579 -1.694 RESID 17 (E): CB 30.772 30.772 29.591 1.181 RESID 17 (E): H 8.485 8.485 8.824 -0.339 RESID 18 (A): N 127.314 127.314 127.048 0.266 RESID 18 (A): HA 4.289 4.289 4.722 -0.433 RESID 18 (A): C 176.561 176.561 175.733 0.828 RESID 18 (A): CA 50.368 50.368 50.590 -0.222 RESID 18 (A): CB 22.174 22.174 22.084 0.090 RESID 18 (A): H 8.394 8.394 7.957 0.437 RESID 19 (Y): N 118.845 118.845 118.529 0.316 RESID 19 (Y): HA 4.698 4.698 4.414 0.284 RESID 19 (Y): C 175.697 175.697 174.816 0.881 RESID 19 (Y): CA 55.217 55.217 58.145 -2.928 RESID 19 (Y): CB 38.407 38.407 40.108 -1.701 RESID 19 (Y): H 8.588 8.588 8.896 -0.308 RESID 20 (D): N 121.106 121.106 118.560 2.546 RESID 20 (D): HA 4.176 4.176 4.706 -0.530 RESID 20 (D): C 176.460 176.460 175.485 0.975 RESID 20 (D): CA 55.993 55.993 53.935 2.058 RESID 20 (D): CB 41.290 41.290 39.822 1.468 RESID 20 (D): H 8.280 8.280 8.483 -0.203 RESID 21 (G): N 115.001 115.001 110.091 4.910 RESID 21 (G): C 173.948 173.948 173.138 0.810 RESID 21 (G): CA 45.288 45.288 45.365 -0.077 RESID 21 (G): H 9.011 9.011 8.322 0.689 RESID 22 (E): N 121.980 121.980 119.725 2.255 RESID 22 (E): HA 4.517 4.517 4.540 -0.022 RESID 22 (E): C 175.114 175.114 175.965 -0.851 RESID 22 (E): CA 55.077 55.077 54.731 0.346 RESID 22 (E): CB 30.747 30.747 31.517 -0.770 RESID 22 (E): H 7.856 7.856 7.817 0.039 RESID 23 (T): N 110.390 110.390 118.719 -8.329 RESID 23 (T): HA 5.382 5.382 4.281 1.101 RESID 23 (T): C 176.857 176.857 176.211 0.646 RESID 23 (T): CA 60.549 60.549 61.882 -1.333 RESID 23 (T): CB 72.554 72.554 69.681 2.873 RESID 23 (T): H 8.234 8.234 8.509 -0.275 RESID 24 (L): N 120.243 120.243 126.431 -6.188 RESID 24 (L): HA 4.022 4.022 4.138 -0.116 RESID 24 (L): C 178.102 178.102 177.953 0.149 RESID 24 (L): CA 58.076 58.076 57.545 0.531 RESID 24 (L): CB 41.982 41.982 41.863 0.119 RESID 24 (L): H 8.410 8.410 8.957 -0.547 RESID 25 (L): N 116.005 116.005 119.268 -3.263 RESID 25 (L): HA 3.772 3.772 3.740 0.032 RESID 25 (L): C 176.517 176.517 177.825 -1.308 RESID 25 (L): CA 57.593 57.593 57.719 -0.126 RESID 25 (L): CB 42.559 42.559 41.778 0.781 RESID 25 (L): H 6.645 6.645 7.485 -0.840 RESID 26 (S): N 115.141 115.141 113.527 1.614 RESID 26 (S): HA 4.061 4.061 4.197 -0.136 RESID 26 (S): C 177.287 177.287 176.224 1.063 RESID 26 (S): CA 61.413 61.413 60.882 0.531 RESID 26 (S): CB 62.377 62.377 62.996 -0.619 RESID 26 (S): H 7.847 7.847 7.821 0.026 RESID 27 (L): N 122.244 122.244 123.498 -1.254 RESID 27 (L): HA 3.837 3.837 4.104 -0.267 RESID 27 (L): C 179.116 179.116 178.158 0.958 RESID 27 (L): CA 58.435 58.435 57.215 1.220 RESID 27 (L): CB 41.586 41.586 41.388 0.198 RESID 27 (L): H 7.869 7.869 7.664 0.205 RESID 28 (A): N 120.875 120.875 121.719 -0.844 RESID 28 (A): HA 3.278 3.278 3.853 -0.575 RESID 28 (A): C 179.545 179.545 179.130 0.415 RESID 28 (A): CA 54.696 54.696 55.609 -0.913 RESID 28 (A): CB 18.423 18.423 17.776 0.646 RESID 28 (A): H 8.002 8.002 7.705 0.297 RESID 29 (H): N 117.818 117.818 114.192 3.626 RESID 29 (H): HA 4.538 4.538 4.412 0.126 RESID 29 (H): C 178.985 178.985 177.232 1.753 RESID 29 (H): CA 57.620 57.620 58.595 -0.975 RESID 29 (H): CB 28.961 28.961 29.352 -0.391 RESID 29 (H): H 8.587 8.587 7.503 1.084 RESID 30 (R): N 118.408 118.408 118.174 0.234 RESID 30 (R): HA 4.111 4.111 4.353 -0.242 RESID 30 (R): C 176.361 176.361 177.137 -0.776 RESID 30 (R): CA 58.818 58.818 57.286 1.532 RESID 30 (R): CB 30.001 30.001 30.483 -0.482 RESID 30 (R): H 8.264 8.264 7.595 0.669 RESID 31 (N): N 114.401 114.401 115.910 -1.509 RESID 31 (N): HA 4.578 4.578 4.760 -0.182 RESID 31 (N): C 172.703 172.703 174.117 -1.414 RESID 31 (N): CA 53.405 53.405 52.356 1.048 RESID 31 (N): CB 40.339 40.339 38.087 2.252 RESID 31 (N): H 6.906 6.906 8.011 -1.105 RESID 32 (N): N 114.697 114.697 114.073 0.624 RESID 32 (N): HA 4.232 4.232 4.277 -0.045 RESID 32 (N): C 174.118 174.118 174.533 -0.415 RESID 32 (N): CA 54.845 54.845 53.905 0.940 RESID 32 (N): CB 36.966 36.966 36.419 0.547 RESID 32 (N): H 7.637 7.637 7.575 0.062 RESID 33 (V): N 119.649 119.649 118.427 1.222 RESID 33 (V): HA 3.508 3.508 4.187 -0.679 RESID 33 (V): C 176.639 176.639 175.311 1.328 RESID 33 (V): CA 62.163 62.163 61.051 1.112 RESID 33 (V): CB 31.566 31.566 33.963 -2.397 RESID 33 (V): H 8.003 8.003 7.705 0.298 RESID 34 (D): N 128.347 128.347 127.396 0.951 RESID 34 (D): HA 4.381 4.381 4.745 -0.364 RESID 34 (D): C 172.933 172.933 175.379 -2.446 RESID 34 (D): CA 54.311 54.311 54.167 0.144 RESID 34 (D): CB 39.063 39.063 40.719 -1.656 RESID 34 (D): H 8.469 8.469 8.467 0.002 RESID 35 (L): N 127.456 127.456 125.111 2.345 RESID 35 (L): HA 4.391 4.391 4.568 -0.177 RESID 35 (L): C 174.747 174.747 176.272 -1.525 RESID 35 (L): CA 54.105 54.105 54.240 -0.135 RESID 35 (L): H 7.864 7.864 8.047 -0.183 RESID 49 (H): HA 4.857 4.857 4.739 0.118 RESID 49 (H): C 173.176 173.176 174.683 -1.507 RESID 49 (H): CA 55.342 55.342 56.120 -0.778 RESID 49 (H): CB 29.958 29.958 30.274 -0.316 RESID 50 (V): N 119.554 119.554 114.661 4.893 RESID 50 (V): HA 4.327 4.327 4.421 -0.094 RESID 50 (V): C 172.122 172.122 174.265 -2.143 RESID 50 (V): CA 59.245 59.245 60.962 -1.716 RESID 50 (V): CB 35.976 35.976 34.798 1.178 RESID 50 (V): H 9.210 9.210 8.099 1.111 RESID 51 (I): N 121.739 121.739 124.846 -3.107 RESID 51 (I): HA 4.021 4.021 4.670 -0.649 RESID 51 (I): C 175.868 175.868 173.969 1.899 RESID 51 (I): CA 61.108 61.108 60.363 0.745 RESID 51 (I): CB 39.340 39.340 39.425 -0.085 RESID 51 (I): H 8.279 8.279 8.317 -0.038 RESID 52 (I): N 126.048 126.048 124.238 1.810 RESID 52 (I): HA 4.027 4.027 4.686 -0.659 RESID 52 (I): C 176.343 176.343 174.211 2.132 RESID 52 (I): CA 58.856 58.856 57.981 0.875 RESID 52 (I): CB 35.576 35.576 40.888 -5.312 RESID 52 (I): H 8.454 8.454 8.185 0.269 RESID 53 (D): N 127.679 127.679 117.671 10.008 RESID 53 (D): C 176.811 176.811 176.422 0.389 RESID 53 (D): CA 54.125 54.125 53.186 0.939 RESID 53 (D): CB 44.609 44.609 41.196 3.413 RESID 53 (D): H 7.698 7.698 8.435 -0.737 RESID 54 (P): HA 4.188 4.188 4.413 -0.225 RESID 54 (P): C 178.175 178.175 178.233 -0.058 RESID 54 (P): CA 66.346 66.346 64.969 1.377 RESID 54 (P): CB 32.210 32.210 31.907 0.303 RESID 55 (S): N 113.470 113.470 112.983 0.487 RESID 55 (S): HA 4.282 4.282 4.457 -0.175 RESID 55 (S): C 174.884 174.884 175.365 -0.481 RESID 55 (S): CA 61.090 61.090 59.980 1.109 RESID 55 (S): CB 62.971 62.971 63.273 -0.302 RESID 55 (S): H 8.853 8.853 8.180 0.673 RESID 56 (W): N 120.568 120.568 121.180 -0.612 RESID 56 (W): HA 4.467 4.467 4.719 -0.252 RESID 56 (W): C 176.386 176.386 177.166 -0.780 RESID 56 (W): CA 58.465 58.465 58.274 0.191 RESID 56 (W): CB 33.371 33.371 31.884 1.487 RESID 56 (W): H 8.656 8.656 7.704 0.952 RESID 57 (Y): N 121.686 121.686 121.360 0.326 RESID 57 (Y): HA 3.716 3.716 4.070 -0.354 RESID 57 (Y): C 176.621 176.621 177.030 -0.409 RESID 57 (Y): CA 64.137 64.137 62.268 1.869 RESID 57 (Y): CB 38.967 38.967 38.206 0.761 RESID 57 (Y): H 7.329 7.329 8.390 -1.061 RESID 58 (D): N 119.983 119.983 118.454 1.529 RESID 58 (D): HA 4.390 4.390 4.194 0.196 RESID 58 (D): C 178.509 178.509 177.862 0.647 RESID 58 (D): CA 57.914 57.914 55.727 2.187 RESID 58 (D): CB 39.741 39.741 40.440 -0.699 RESID 58 (D): H 9.033 9.033 8.243 0.790 RESID 59 (I): N 122.534 122.534 119.946 2.588 RESID 59 (I): HA 3.809 3.809 3.547 0.262 RESID 59 (I): C 178.418 178.418 177.624 0.794 RESID 59 (I): CA 64.650 64.650 64.283 0.367 RESID 59 (I): CB 38.514 38.514 38.068 0.446 RESID 59 (I): H 7.894 7.894 7.467 0.427 RESID 60 (V): N 118.811 118.811 117.017 1.794 RESID 60 (V): HA 3.459 3.459 3.851 -0.392 RESID 60 (V): C 178.294 178.294 177.224 1.070 RESID 60 (V): CA 67.819 67.819 65.255 2.564 RESID 60 (V): CB 31.268 31.268 31.113 0.155 RESID 60 (V): H 8.265 8.265 8.005 0.260 RESID 61 (E): N 121.332 121.332 119.934 1.398 RESID 61 (E): HA 3.625 3.625 3.986 -0.361 RESID 61 (E): C 177.407 177.407 177.211 0.196 RESID 61 (E): CA 59.055 59.055 58.492 0.563 RESID 61 (E): CB 28.425 28.425 29.336 -0.911 RESID 61 (E): H 8.036 8.036 7.709 0.327 RESID 62 (Q): N 117.653 117.653 115.678 1.975 RESID 62 (Q): HA 3.734 3.734 4.134 -0.400 RESID 62 (Q): C 177.586 177.586 177.423 0.163 RESID 62 (Q): CA 58.476 58.476 57.499 0.977 RESID 62 (Q): CB 28.100 28.100 28.744 -0.644 RESID 62 (Q): H 7.912 7.912 7.154 0.758 RESID 63 (H): N 113.347 113.347 118.129 -4.782 RESID 63 (H): HA 4.438 4.438 4.542 -0.104 RESID 63 (H): C 177.626 177.626 173.808 3.818 RESID 63 (H): CA 56.824 56.824 55.715 1.109 RESID 63 (H): CB 31.805 31.805 30.173 1.632 RESID 63 (H): H 6.929 6.929 7.866 -0.937 RESID 64 (N): N 121.506 121.506 117.476 4.030 RESID 64 (N): HA 5.081 5.081 4.869 0.212 RESID 64 (N): C 172.577 172.577 173.639 -1.062 RESID 64 (N): CA 52.317 52.317 52.383 -0.066 RESID 64 (N): CB 40.113 40.113 40.707 -0.594 RESID 64 (N): H 7.875 7.875 7.530 0.345 RESID 65 (E): N 126.101 126.101 120.614 5.487 RESID 65 (E): HA 4.132 4.132 4.525 -0.393 RESID 65 (E): C 176.297 176.297 175.658 0.639 RESID 65 (E): CA 57.575 57.575 55.429 2.146 RESID 65 (E): CB 30.195 30.195 31.248 -1.053 RESID 65 (E): H 8.791 8.791 8.348 0.443 RESID 66 (I): N 125.274 125.274 116.305 8.969 RESID 66 (I): HA 3.995 3.995 4.706 -0.711 RESID 66 (I): C 176.257 176.257 175.614 0.643 RESID 66 (I): CA 62.046 62.046 59.836 2.210 RESID 66 (I): CB 37.899 37.899 39.813 -1.914 RESID 66 (I): H 8.973 8.973 8.102 0.871 RESID 67 (S): N 125.487 125.487 121.248 4.239 RESID 67 (S): HA 4.439 4.439 4.588 -0.149 RESID 67 (S): C 174.736 174.736 175.194 -0.458 RESID 67 (S): CA 58.127 58.127 57.257 0.870 RESID 67 (S): CB 66.057 66.057 64.495 1.562 RESID 67 (S): H 8.585 8.585 8.377 0.208 RESID 68 (D): N 122.043 122.043 121.604 0.439 RESID 68 (D): HA 4.309 4.309 4.389 -0.080 RESID 68 (D): C 178.298 178.298 177.925 0.373 RESID 68 (D): CA 57.596 57.596 57.332 0.264 RESID 68 (D): CB 40.548 40.548 40.419 0.129 RESID 68 (D): H 8.929 8.929 8.816 0.113 RESID 69 (E): N 118.225 118.225 117.924 0.301 RESID 69 (E): HA 3.960 3.960 4.156 -0.196 RESID 69 (E): C 178.938 178.938 178.315 0.623 RESID 69 (E): CA 60.728 60.728 58.442 2.286 RESID 69 (E): CB 29.492 29.492 29.219 0.273 RESID 69 (E): H 8.852 8.852 8.407 0.445 RESID 70 (E): N 121.051 121.051 121.393 -0.342 RESID 70 (E): HA 3.820 3.820 3.986 -0.166 RESID 70 (E): C 177.857 177.857 178.216 -0.359 RESID 70 (E): CA 59.443 59.443 60.067 -0.624 RESID 70 (E): CB 28.344 28.344 29.459 -1.115 RESID 70 (E): H 7.923 7.923 7.991 -0.068 RESID 71 (N): N 118.461 118.461 116.439 2.022 RESID 71 (N): HA 4.360 4.360 4.434 -0.074 RESID 71 (N): C 177.621 177.621 177.546 0.075 RESID 71 (N): CA 56.919 56.919 56.003 0.916 RESID 71 (N): CB 38.688 38.688 38.613 0.075 RESID 71 (N): H 7.988 7.988 8.340 -0.352 RESID 72 (D): N 118.807 118.807 119.416 -0.609 RESID 72 (D): HA 4.249 4.249 4.513 -0.264 RESID 72 (D): C 178.772 178.772 178.850 -0.078 RESID 72 (D): CA 57.507 57.507 56.790 0.717 RESID 72 (D): CB 40.932 40.932 41.189 -0.257 RESID 72 (D): H 8.129 8.129 7.539 0.590 RESID 73 (M): N 117.610 117.610 119.848 -2.238 RESID 73 (M): HA 4.415 4.415 4.132 0.283 RESID 73 (M): C 180.694 180.694 178.568 2.126 RESID 73 (M): CA 56.144 56.144 58.145 -2.001 RESID 73 (M): CB 34.126 34.126 31.967 2.159 RESID 73 (M): H 7.523 7.523 8.187 -0.664 RESID 74 (L): N 123.258 123.258 118.180 5.078 RESID 74 (L): HA 3.768 3.768 4.060 -0.292 RESID 74 (L): C 178.471 178.471 177.579 0.892 RESID 74 (L): CA 57.865 57.865 57.902 -0.037 RESID 74 (L): CB 41.013 41.013 41.855 -0.842 RESID 74 (L): H 8.850 8.850 7.682 1.168 RESID 75 (D): N 115.491 115.491 117.766 -2.275 RESID 75 (D): HA 4.320 4.320 4.547 -0.227 RESID 75 (D): C 177.521 177.521 177.674 -0.153 RESID 75 (D): CA 57.000 57.000 56.539 0.460 RESID 75 (D): CB 41.163 41.163 41.226 -0.063 RESID 75 (D): H 7.439 7.439 7.871 -0.432 RESID 76 (L): N 116.660 116.660 119.560 -2.900 RESID 76 (L): HA 4.280 4.280 4.387 -0.107 RESID 76 (L): C 177.224 177.224 176.950 0.274 RESID 76 (L): CA 54.067 54.067 55.130 -1.062 RESID 76 (L): CB 42.211 42.211 42.669 -0.458 RESID 76 (L): H 7.039 7.039 7.387 -0.348 RESID 77 (A): N 123.914 123.914 121.949 1.965 RESID 77 (A): HA 4.074 4.074 4.180 -0.106 RESID 77 (A): C 177.216 177.216 176.377 0.839 RESID 77 (A): CA 52.304 52.304 52.609 -0.305 RESID 77 (A): CB 18.204 18.204 17.976 0.228 RESID 77 (A): H 7.736 7.736 7.409 0.327 RESID 78 (F): N 122.688 122.688 125.225 -2.537 RESID 78 (F): HA 4.415 4.415 4.542 -0.127 RESID 78 (F): C 176.460 176.460 176.266 0.194 RESID 78 (F): CA 57.752 57.752 57.891 -0.139 RESID 78 (F): CB 39.221 39.221 41.399 -2.178 RESID 78 (F): H 8.310 8.310 7.954 0.356 RESID 79 (G): N 112.822 112.822 115.660 -2.838 RESID 79 (G): C 174.510 174.510 173.548 0.962 RESID 79 (G): CA 46.279 46.279 44.695 1.584 RESID 79 (G): H 8.383 8.383 8.294 0.089 RESID 80 (L): N 118.988 118.988 121.134 -2.146 RESID 80 (L): HA 3.754 3.754 4.339 -0.585 RESID 80 (L): C 176.528 176.528 176.887 -0.359 RESID 80 (L): CA 56.497 56.497 54.559 1.938 RESID 80 (L): CB 42.808 42.808 42.973 -0.165 RESID 80 (L): H 6.978 6.978 7.611 -0.633 RESID 81 (T): N 118.057 118.057 110.255 7.802 RESID 81 (T): HA 4.857 4.857 4.351 0.506 RESID 81 (T): C 175.739 175.739 174.803 0.936 RESID 81 (T): CA 60.194 60.194 61.226 -1.032 RESID 81 (T): CB 73.868 73.868 70.316 3.552 RESID 81 (T): H 9.176 9.176 8.030 1.146 RESID 82 (D): N 118.080 118.080 119.590 -1.510 RESID 82 (D): HA 4.379 4.379 4.287 0.092 RESID 82 (D): C 176.700 176.700 176.551 0.149 RESID 82 (D): CA 55.835 55.835 56.237 -0.403 RESID 82 (D): CB 40.675 40.675 40.493 0.182 RESID 82 (D): H 8.679 8.679 8.613 0.066 RESID 83 (T): N 107.059 107.059 106.995 0.064 RESID 83 (T): HA 4.253 4.253 4.054 0.199 RESID 83 (T): C 174.494 174.494 173.919 0.575 RESID 83 (T): CA 59.749 59.749 63.022 -3.272 RESID 83 (T): CB 66.801 66.801 69.516 -2.715 RESID 83 (T): H 7.893 7.893 7.542 0.351 RESID 84 (S): N 121.526 121.526 116.610 4.916 RESID 84 (S): HA 5.080 5.080 4.612 0.468 RESID 84 (S): C 173.561 173.561 174.390 -0.829 RESID 84 (S): CA 61.844 61.844 57.645 4.199 RESID 84 (S): CB 64.933 64.933 63.620 1.313 RESID 84 (S): H 6.993 6.993 7.247 -0.254 RESID 85 (R): N 118.632 118.632 128.252 -9.620 RESID 85 (R): HA 4.809 4.809 4.731 0.078 RESID 85 (R): C 175.213 175.213 175.744 -0.531 RESID 85 (R): CA 52.209 52.209 55.071 -2.862 RESID 85 (R): CB 35.685 35.685 32.879 2.806 RESID 85 (R): H 9.358 9.358 8.879 0.479 RESID 86 (L): N 120.203 120.203 121.033 -0.830 RESID 86 (L): H 9.122 9.122 8.996 0.126 RESID 89 (Q): HA 4.188 4.188 4.396 -0.208 RESID 89 (Q): C 173.992 173.992 174.798 -0.806 RESID 89 (Q): CA 53.850 53.850 54.825 -0.975 RESID 89 (Q): CB 29.721 29.721 30.038 -0.317 RESID 90 (I): N 117.060 117.060 117.957 -0.897 RESID 90 (I): HA 3.787 3.787 3.787 -0.000 RESID 90 (I): C 173.762 173.762 174.760 -0.998 RESID 90 (I): CA 58.765 58.765 62.029 -3.264 RESID 90 (I): CB 37.268 37.268 35.819 1.450 RESID 90 (I): H 6.736 6.736 7.945 -1.209 RESID 91 (I): N 128.173 128.173 119.913 8.260 RESID 91 (I): HA 3.895 3.895 4.627 -0.732 RESID 91 (I): C 175.955 175.955 175.754 0.201 RESID 91 (I): CA 60.160 60.160 58.912 1.248 RESID 91 (I): CB 37.104 37.104 38.980 -1.876 RESID 91 (I): H 8.157 8.157 8.274 -0.117 RESID 92 (L): N 127.403 127.403 123.282 4.121 RESID 92 (L): HA 4.105 4.105 4.384 -0.279 RESID 92 (L): C 174.391 174.391 175.989 -1.598 RESID 92 (L): CA 54.805 54.805 55.448 -0.643 RESID 92 (L): CB 40.594 40.594 42.679 -2.085 RESID 92 (L): H 8.979 8.979 8.657 0.322 RESID 93 (T): N 110.385 110.385 111.253 -0.868 RESID 93 (T): HA 4.760 4.760 4.623 0.137 RESID 93 (T): C 176.119 176.119 174.735 1.384 RESID 93 (T): CA 59.059 59.059 60.152 -1.093 RESID 93 (T): CB 72.517 72.517 71.279 1.238 RESID 93 (T): H 6.270 6.270 8.027 -1.757 RESID 94 (K): N 120.484 120.484 122.800 -2.316 RESID 94 (K): HA 3.684 3.684 4.088 -0.404 RESID 94 (K): C 177.634 177.634 178.016 -0.382 RESID 94 (K): CA 59.586 59.586 58.858 0.727 RESID 94 (K): CB 31.690 31.690 32.210 -0.520 RESID 94 (K): H 9.071 9.071 8.766 0.305 RESID 95 (E): N 118.365 118.365 119.119 -0.754 RESID 95 (E): HA 3.960 3.960 4.089 -0.129 RESID 95 (E): C 176.639 176.639 177.773 -1.134 RESID 95 (E): CA 59.480 59.480 58.862 0.618 RESID 95 (E): CB 28.224 28.224 29.282 -1.058 RESID 95 (E): H 8.422 8.422 8.415 0.007 RESID 96 (L): N 116.407 116.407 119.026 -2.619 RESID 96 (L): HA 4.453 4.453 4.390 0.063 RESID 96 (L): C 174.106 174.106 176.191 -2.085 RESID 96 (L): CA 53.499 53.499 54.048 -0.549 RESID 96 (L): CB 40.899 40.899 41.500 -0.601 RESID 96 (L): H 7.727 7.727 7.375 0.352 RESID 97 (D): N 116.722 116.722 120.401 -3.679 RESID 97 (D): HA 4.012 4.012 4.289 -0.277 RESID 97 (D): C 175.803 175.803 177.853 -2.050 RESID 97 (D): CA 56.511 56.511 54.656 1.855 RESID 97 (D): CB 41.691 41.691 39.938 1.752 RESID 97 (D): H 7.046 7.046 7.981 -0.935 RESID 98 (G): N 117.545 117.545 113.098 4.447 RESID 98 (G): C 173.481 173.481 173.402 0.079 RESID 98 (G): CA 44.602 44.602 45.211 -0.609 RESID 98 (G): H 8.957 8.957 8.562 0.395 RESID 99 (L): N 122.555 122.555 120.032 2.523 RESID 99 (L): C 173.036 173.036 175.370 -2.334 RESID 99 (L): CA 55.737 55.737 53.321 2.416 RESID 99 (L): CB 42.087 42.087 45.338 -3.251 RESID 99 (L): H 7.239 7.239 7.907 -0.668 RESID 100 (C): N 121.421 121.421 122.115 -0.694 RESID 100 (C): HA 5.219 5.219 5.160 0.059 RESID 100 (C): C 172.184 172.184 174.424 -2.240 RESID 100 (C): CA 54.042 54.042 56.754 -2.712 RESID 100 (C): CB 45.330 45.330 26.942 18.388 RESID 100 (C): H 5.355 5.355 8.414 -3.059 RESID 101 (V): N 121.510 121.510 120.195 1.315 RESID 101 (V): HA 4.435 4.435 4.596 -0.161 RESID 101 (V): C 172.314 172.314 174.035 -1.721 RESID 101 (V): CA 59.936 59.936 60.000 -0.064 RESID 101 (V): CB 34.396 34.396 35.727 -1.331 RESID 101 (V): H 8.691 8.691 8.770 -0.079 RESID 102 (I): N 126.427 126.427 120.829 5.598 RESID 102 (I): HA 4.505 4.505 4.348 0.157 RESID 102 (I): C 175.584 175.584 176.577 -0.993 RESID 102 (I): CA 60.603 60.603 59.903 0.700 RESID 102 (I): CB 40.383 40.383 37.329 3.054 RESID 102 (I): H 9.582 9.582 8.167 1.415 RESID 103 (L): N 127.589 127.589 124.983 2.606 RESID 103 (L): HA 4.665 4.665 4.214 0.451 RESID 103 (L): C 174.725 174.725 175.987 -1.262 RESID 103 (L): CA 52.048 52.048 53.656 -1.608 RESID 103 (L): CB 40.970 40.970 40.565 0.405 RESID 103 (L): H 8.321 8.321 8.203 0.118 RESID 104 (P): HA 4.306 4.306 4.353 -0.047 RESID 104 (P): C 176.389 176.389 176.880 -0.491 RESID 104 (P): CA 62.963 62.963 64.305 -1.342 RESID 104 (P): CB 32.265 32.265 31.611 0.654 RESID 105 (T): N 113.257 113.257 112.815 0.442 RESID 105 (T): HA 4.139 4.139 4.290 -0.151 RESID 105 (T): C 174.080 174.080 173.982 0.098 RESID 105 (T): CA 62.593 62.593 61.543 1.050 RESID 105 (T): CB 69.871 69.871 70.332 -0.461 RESID 105 (T): H 8.108 8.108 7.479 0.629 RESID 106 (E): N 122.035 122.035 119.438 2.597 RESID 106 (E): HA 4.352 4.352 4.494 -0.142 RESID 106 (E): C 176.012 176.012 175.717 0.295 RESID 106 (E): CA 56.393 56.393 55.544 0.849 RESID 106 (E): CB 31.113 31.113 29.272 1.841 RESID 106 (E): H 8.291 8.291 8.634 -0.343 RESID 107 (T): N 115.185 115.185 116.037 -0.852 RESID 107 (T): HA 4.240 4.240 4.588 -0.348 RESID 107 (T): C 174.345 174.345 173.241 1.104 RESID 107 (T): CA 61.839 61.839 60.689 1.150 RESID 107 (T): CB 70.027 70.027 70.201 -0.174 RESID 107 (T): H 8.308 8.308 7.555 0.753 RESID 108 (R): N 122.789 122.789 120.293 2.496 RESID 108 (R): HA 4.133 4.133 4.593 -0.460 RESID 108 (R): C 175.543 175.543 174.109 1.434 RESID 108 (R): CA 56.088 56.088 55.382 0.706 RESID 108 (R): CB 30.906 30.906 32.478 -1.572 RESID 108 (R): H 8.289 8.289 8.471 -0.182 RESID 109 (N): N 120.177 120.177 117.944 2.233 RESID 109 (N): HA 4.579 4.579 4.808 -0.229 RESID 109 (N): C 175.106 175.106 173.114 1.992 RESID 109 (N): CA 53.134 53.134 53.071 0.063 RESID 109 (N): CB 38.735 38.735 40.827 -2.092 RESID 109 (N): H 8.365 8.365 8.416 -0.051 RESID 110 (I): N 120.936 120.936 119.696 1.240 RESID 110 (I): HA 4.070 4.070 4.606 -0.536 RESID 110 (I): C 175.914 175.914 173.596 2.318 RESID 110 (I): CA 61.340 61.340 62.582 -1.242 RESID 110 (I): CB 38.861 38.861 39.429 -0.568 RESID 110 (I): H 7.983 7.983 8.518 -0.535 RESID 111 (S): N 118.751 118.751 123.031 -4.280 RESID 111 (S): HA 4.340 4.340 4.678 -0.338 RESID 111 (S): C 173.977 173.977 173.388 0.589 RESID 111 (S): CA 58.315 58.315 58.249 0.066 RESID 111 (S): CB 63.845 63.845 64.726 -0.881 RESID 111 (S): H 8.176 8.176 8.505 -0.329 RESID 112 (F): N 122.536 122.536 121.128 1.408 RESID 112 (F): HA 4.555 4.555 4.874 -0.319 RESID 112 (F): C 175.282 175.282 174.611 0.671 RESID 112 (F): CA 57.743 57.743 56.852 0.891 RESID 112 (F): CB 39.708 39.708 38.302 1.406 RESID 112 (F): H 8.118 8.118 7.727 0.391 RESID 113 (V): N 122.561 122.561 120.366 2.195 RESID 113 (V): HA 3.922 3.922 4.205 -0.283 RESID 113 (V): C 175.447 175.447 176.257 -0.810 RESID 113 (V): CA 62.237 62.237 60.350 1.887 RESID 113 (V): CB 32.899 32.899 33.644 -0.745 RESID 113 (V): H 7.907 7.907 7.334 0.573 RESID 114 (K): N 125.629 125.629 125.413 0.216 RESID 114 (K): HA 4.208 4.208 4.369 -0.161 RESID 114 (K): C 176.039 176.039 176.016 0.023 RESID 114 (K): CA 56.316 56.316 55.446 0.870 RESID 114 (K): CB 33.152 33.152 31.293 1.859 RESID 114 (K): H 8.283 8.283 8.514 -0.231 RESID 115 (N): N 121.240 121.240 121.630 -0.390 RESID 115 (N): HA 4.672 4.672 4.628 0.044 RESID 115 (N): C 174.230 174.230 174.102 0.128 RESID 115 (N): CA 53.356 53.356 54.948 -1.592 RESID 115 (N): CB 39.079 39.079 39.133 -0.054 RESID 115 (N): H 8.452 8.452 8.079 0.373 N HA C CA CB H RESID 3 (L): 2.510 0.307 1.766 -0.210 -2.046 0.574 RESID 4 (I): 0.585 0.014 -0.029 -0.286 -1.280 0.949 RESID 5 (T): 1.345 0.405 -1.061 -0.028 1.410 0.821 RESID 6 (F): -2.666 -0.346 0.345 0.748 1.411 0.924 RESID 7 (I): 3.550 0.081 0.852 -0.115 -2.180 1.360 RESID 8 (S): 3.857 ----- -0.317 3.335 -1.414 0.213 RESID 9 (P): ----- -0.233 0.339 0.752 0.057 ----- RESID 10 (D): -3.232 -0.168 0.335 -1.229 -1.047 -0.781 RESID 11 (G): 3.085 ----- 0.169 0.019 ----- 0.988 RESID 12 (S): 2.906 -0.551 -0.923 1.712 -0.755 0.239 RESID 13 (R): 0.010 -0.112 0.360 -0.394 -0.450 -0.061 RESID 14 (K): 0.984 -0.414 -0.984 0.441 1.007 -0.877 RESID 15 (T): 2.347 0.331 -0.259 -0.195 0.700 -0.419 RESID 16 (Y): -0.391 0.042 -0.715 -1.414 1.115 1.205 RESID 17 (E): -4.932 0.050 0.084 -1.694 1.181 -0.339 RESID 18 (A): 0.266 -0.433 0.828 -0.222 0.090 0.437 RESID 19 (Y): 0.316 0.284 0.881 -2.928 -1.701 -0.308 RESID 20 (D): 2.546 -0.530 0.975 2.058 1.468 -0.203 RESID 21 (G): 4.910 ----- 0.810 -0.077 ----- 0.689 RESID 22 (E): 2.255 -0.022 -0.851 0.346 -0.770 0.039 RESID 23 (T): -8.329 1.101 0.646 -1.333 2.873 -0.275 RESID 24 (L): -6.188 -0.116 0.149 0.531 0.119 -0.547 RESID 25 (L): -3.263 0.032 -1.308 -0.126 0.781 -0.840 RESID 26 (S): 1.614 -0.136 1.063 0.531 -0.619 0.026 RESID 27 (L): -1.254 -0.267 0.958 1.220 0.198 0.205 RESID 28 (A): -0.844 -0.575 0.415 -0.913 0.646 0.297 RESID 29 (H): 3.626 0.126 1.753 -0.975 -0.391 1.084 RESID 30 (R): 0.234 -0.242 -0.776 1.532 -0.482 0.669 RESID 31 (N): -1.509 -0.182 -1.414 1.048 2.252 -1.105 RESID 32 (N): 0.624 -0.045 -0.415 0.940 0.547 0.062 RESID 33 (V): 1.222 -0.679 1.328 1.112 -2.397 0.298 RESID 34 (D): 0.951 -0.364 -2.446 0.144 -1.656 0.002 RESID 35 (L): 2.345 -0.177 -1.525 -0.135 ----- -0.183 RESID 49 (H): ----- 0.118 -1.507 -0.778 -0.316 ----- RESID 50 (V): 4.893 -0.094 -2.143 -1.716 1.178 1.111 RESID 51 (I): -3.107 -0.649 1.899 0.745 -0.085 -0.038 RESID 52 (I): 1.810 -0.659 2.132 0.875 -5.312 0.269 RESID 53 (D): 10.008 ----- 0.389 0.939 3.413 -0.737 RESID 54 (P): ----- -0.225 -0.058 1.377 0.303 ----- RESID 55 (S): 0.487 -0.175 -0.481 1.109 -0.302 0.673 RESID 56 (W): -0.612 -0.252 -0.780 0.191 1.487 0.952 RESID 57 (Y): 0.326 -0.354 -0.409 1.869 0.761 -1.061 RESID 58 (D): 1.529 0.196 0.647 2.187 -0.699 0.790 RESID 59 (I): 2.588 0.262 0.794 0.367 0.446 0.427 RESID 60 (V): 1.794 -0.392 1.070 2.564 0.155 0.260 RESID 61 (E): 1.398 -0.361 0.196 0.563 -0.911 0.327 RESID 62 (Q): 1.975 -0.400 0.163 0.977 -0.644 0.758 RESID 63 (H): -4.782 -0.104 3.818 1.109 1.632 -0.937 RESID 64 (N): 4.030 0.212 -1.062 -0.066 -0.594 0.345 RESID 65 (E): 5.487 -0.393 0.639 2.146 -1.053 0.443 RESID 66 (I): 8.969 -0.711 0.643 2.210 -1.914 0.871 RESID 67 (S): 4.239 -0.149 -0.458 0.870 1.562 0.208 RESID 68 (D): 0.439 -0.080 0.373 0.264 0.129 0.113 RESID 69 (E): 0.301 -0.196 0.623 2.286 0.273 0.445 RESID 70 (E): -0.342 -0.166 -0.359 -0.624 -1.115 -0.068 RESID 71 (N): 2.022 -0.074 0.075 0.916 0.075 -0.352 RESID 72 (D): -0.609 -0.264 -0.078 0.717 -0.257 0.590 RESID 73 (M): -2.238 0.283 2.126 -2.001 2.159 -0.664 RESID 74 (L): 5.078 -0.292 0.892 -0.037 -0.842 1.168 RESID 75 (D): -2.275 -0.227 -0.153 0.460 -0.063 -0.432 RESID 76 (L): -2.900 -0.107 0.274 -1.062 -0.458 -0.348 RESID 77 (A): 1.965 -0.106 0.839 -0.305 0.228 0.327 RESID 78 (F): -2.537 -0.127 0.194 -0.139 -2.178 0.356 RESID 79 (G): -2.838 ----- 0.962 1.584 ----- 0.089 RESID 80 (L): -2.146 -0.585 -0.359 1.938 -0.165 -0.633 RESID 81 (T): 7.802 0.506 0.936 -1.032 3.552 1.146 RESID 82 (D): -1.510 0.092 0.149 -0.403 0.182 0.066 RESID 83 (T): 0.064 0.199 0.575 -3.272 -2.715 0.351 RESID 84 (S): 4.916 0.468 -0.829 4.199 1.313 -0.254 RESID 85 (R): -9.620 0.078 -0.531 -2.862 2.806 0.479 RESID 86 (L): -0.830 ----- ----- ----- ----- 0.126 RESID 89 (Q): ----- -0.208 -0.806 -0.975 -0.317 ----- RESID 90 (I): -0.897 -0.000 -0.998 -3.264 1.450 -1.209 RESID 91 (I): 8.260 -0.732 0.201 1.248 -1.876 -0.117 RESID 92 (L): 4.121 -0.279 -1.598 -0.643 -2.085 0.322 RESID 93 (T): -0.868 0.137 1.384 -1.093 1.238 -1.757 RESID 94 (K): -2.316 -0.404 -0.382 0.727 -0.520 0.305 RESID 95 (E): -0.754 -0.129 -1.134 0.618 -1.058 0.007 RESID 96 (L): -2.619 0.063 -2.085 -0.549 -0.601 0.352 RESID 97 (D): -3.679 -0.277 -2.050 1.855 1.752 -0.935 RESID 98 (G): 4.447 ----- 0.079 -0.609 ----- 0.395 RESID 99 (L): 2.523 ----- -2.334 2.416 -3.251 -0.668 RESID 100 (C): -0.694 0.059 -2.240 -2.712 18.388 -3.059 RESID 101 (V): 1.315 -0.161 -1.721 -0.064 -1.331 -0.079 RESID 102 (I): 5.598 0.157 -0.993 0.700 3.054 1.415 RESID 103 (L): 2.606 0.451 -1.262 -1.608 0.405 0.118 RESID 104 (P): ----- -0.047 -0.491 -1.342 0.654 ----- RESID 105 (T): 0.442 -0.151 0.098 1.050 -0.461 0.629 RESID 106 (E): 2.597 -0.142 0.295 0.849 1.841 -0.343 RESID 107 (T): -0.852 -0.348 1.104 1.150 -0.174 0.753 RESID 108 (R): 2.496 -0.460 1.434 0.706 -1.572 -0.182 RESID 109 (N): 2.233 -0.229 1.992 0.063 -2.092 -0.051 RESID 110 (I): 1.240 -0.536 2.318 -1.242 -0.568 -0.535 RESID 111 (S): -4.280 -0.338 0.589 0.066 -0.881 -0.329 RESID 112 (F): 1.408 -0.319 0.671 0.891 1.406 0.391 RESID 113 (V): 2.195 -0.283 -0.810 1.887 -0.745 0.573 RESID 114 (K): 0.216 -0.161 0.023 0.870 1.859 -0.231 RESID 115 (N): -0.390 0.044 0.128 -1.592 -0.054 0.373 DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 93 Average Difference: -0.748 +/- 3.354 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 99 Average Difference: 0.106 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 98 Average Difference: -0.034 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 98 Average Difference: -0.216 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 2.425 ppm Count: 93 Average Difference: -0.146 +/- 2.434 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 93 Average Difference: -0.091 +/- 0.707 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.138 4.138 4.447 -0.309 RESID 2 (P): C 174.711 174.711 175.472 -0.761 RESID 2 (P): CA 61.918 61.918 62.669 -0.751 RESID 2 (P): CB 31.604 31.604 32.473 -0.869 RESID 3 (L): N 122.430 122.430 119.640 2.790 RESID 3 (L): HA 4.840 4.840 4.545 0.295 RESID 3 (L): C 176.954 176.954 175.095 1.859 RESID 3 (L): CA 53.697 53.697 53.906 -0.209 RESID 3 (L): CB 42.404 42.404 44.957 -2.553 RESID 3 (L): H 8.745 8.745 8.082 0.663 RESID 4 (I): N 125.237 125.237 123.365 1.872 RESID 4 (I): HA 4.465 4.465 4.416 0.049 RESID 4 (I): C 174.949 174.949 174.884 0.065 RESID 4 (I): CA 57.967 57.967 58.436 -0.469 RESID 4 (I): CB 38.795 38.795 39.504 -0.709 RESID 4 (I): H 8.824 8.824 7.903 0.921 RESID 5 (T): N 124.237 124.237 123.177 1.060 RESID 5 (T): HA 5.133 5.133 4.359 0.774 RESID 5 (T): C 172.705 172.705 173.852 -1.147 RESID 5 (T): CA 61.945 61.945 61.478 0.467 RESID 5 (T): CB 70.736 70.736 68.562 2.174 RESID 5 (T): H 8.802 8.802 7.975 0.827 RESID 6 (F): N 124.358 124.358 127.779 -3.421 RESID 6 (F): HA 5.244 5.244 5.357 -0.113 RESID 6 (F): C 176.172 176.172 175.691 0.481 RESID 6 (F): CA 56.309 56.309 55.463 0.846 RESID 6 (F): CB 42.111 42.111 39.685 2.425 RESID 6 (F): H 9.239 9.239 7.905 1.334 RESID 7 (I): N 126.251 126.251 125.658 0.593 RESID 7 (I): HA 4.847 4.847 4.631 0.216 RESID 7 (I): C 176.608 176.608 176.166 0.442 RESID 7 (I): CA 60.317 60.317 60.491 -0.174 RESID 7 (I): CB 38.252 38.252 38.499 -0.247 RESID 7 (I): H 9.509 9.509 8.068 1.441 RESID 8 (S): N 124.211 124.211 123.027 1.184 RESID 8 (S): C 174.143 174.143 174.765 -0.622 RESID 8 (S): CA 59.506 59.506 55.956 3.550 RESID 8 (S): CB 62.938 62.938 62.622 0.316 RESID 8 (S): H 8.880 8.880 8.509 0.371 RESID 9 (P): HA 4.326 4.326 4.465 -0.139 RESID 9 (P): C 176.530 176.530 176.243 0.287 RESID 9 (P): CA 65.685 65.685 64.221 1.464 RESID 9 (P): CB 31.920 31.920 31.848 0.072 RESID 10 (D): N 113.865 113.865 118.029 -4.164 RESID 10 (D): HA 4.413 4.413 4.634 -0.221 RESID 10 (D): C 177.083 177.083 176.711 0.372 RESID 10 (D): CA 53.302 53.302 54.011 -0.709 RESID 10 (D): CB 39.571 39.571 40.229 -0.658 RESID 10 (D): H 7.667 7.667 8.269 -0.602 RESID 11 (G): N 109.808 109.808 108.908 0.900 RESID 11 (G): C 174.638 174.638 174.344 0.294 RESID 11 (G): CA 44.844 44.844 45.740 -0.896 RESID 11 (G): H 8.538 8.538 7.733 0.805 RESID 12 (S): N 118.381 118.381 114.518 3.863 RESID 12 (S): HA 4.224 4.224 4.780 -0.556 RESID 12 (S): C 172.370 172.370 173.518 -1.148 RESID 12 (S): CA 59.344 59.344 57.583 1.761 RESID 12 (S): CB 63.909 63.909 64.185 -0.276 RESID 12 (S): H 8.233 8.233 7.850 0.383 RESID 13 (R): N 119.429 119.429 119.207 0.222 RESID 13 (R): HA 5.322 5.322 5.290 0.032 RESID 13 (R): C 175.622 175.622 175.107 0.515 RESID 13 (R): CA 54.652 54.652 54.917 -0.265 RESID 13 (R): CB 33.616 33.616 33.082 0.534 RESID 13 (R): H 8.386 8.386 8.347 0.039 RESID 14 (K): N 122.872 122.872 125.093 -2.221 RESID 14 (K): HA 4.409 4.409 4.814 -0.405 RESID 14 (K): C 173.900 173.900 175.383 -1.483 RESID 14 (K): CA 55.236 55.236 55.509 -0.273 RESID 14 (K): CB 37.200 37.200 35.886 1.314 RESID 14 (K): H 8.313 8.313 9.019 -0.706 RESID 15 (T): N 119.577 119.577 118.814 0.763 RESID 15 (T): HA 5.021 5.021 4.644 0.377 RESID 15 (T): C 173.125 173.125 173.427 -0.302 RESID 15 (T): CA 61.744 61.744 61.713 0.031 RESID 15 (T): CB 70.674 70.674 69.625 1.049 RESID 15 (T): H 8.058 8.058 8.517 -0.459 RESID 16 (Y): N 124.739 124.739 126.079 -1.340 RESID 16 (Y): HA 4.793 4.793 4.719 0.074 RESID 16 (Y): C 174.110 174.110 174.547 -0.437 RESID 16 (Y): CA 56.177 56.177 57.629 -1.452 RESID 16 (Y): CB 43.856 43.856 42.813 1.043 RESID 16 (Y): H 9.192 9.192 8.045 1.147 RESID 17 (E): N 120.492 120.492 125.384 -4.892 RESID 17 (E): HA 4.402 4.402 4.442 -0.040 RESID 17 (E): C 175.431 175.431 175.394 0.037 RESID 17 (E): CA 55.885 55.885 57.340 -1.455 RESID 17 (E): CB 30.772 30.772 29.881 0.890 RESID 17 (E): H 8.485 8.485 8.783 -0.298 RESID 18 (A): N 127.314 127.314 127.225 0.089 RESID 18 (A): HA 4.289 4.289 4.712 -0.423 RESID 18 (A): C 176.561 176.561 175.543 1.018 RESID 18 (A): CA 50.368 50.368 51.133 -0.765 RESID 18 (A): CB 22.174 22.174 22.028 0.146 RESID 18 (A): H 8.394 8.394 7.937 0.457 RESID 19 (Y): N 118.845 118.845 117.862 0.983 RESID 19 (Y): HA 4.698 4.698 4.674 0.024 RESID 19 (Y): C 175.697 175.697 174.758 0.939 RESID 19 (Y): CA 55.217 55.217 57.369 -2.152 RESID 19 (Y): CB 38.407 38.407 41.683 -3.276 RESID 19 (Y): H 8.588 8.588 8.676 -0.088 RESID 20 (D): N 121.106 121.106 120.829 0.277 RESID 20 (D): HA 4.176 4.176 4.669 -0.493 RESID 20 (D): C 176.460 176.460 176.533 -0.073 RESID 20 (D): CA 55.993 55.993 55.526 0.467 RESID 20 (D): CB 41.290 41.290 40.227 1.063 RESID 20 (D): H 8.280 8.280 8.623 -0.343 RESID 21 (G): N 115.001 115.001 115.540 -0.539 RESID 21 (G): C 173.948 173.948 174.313 -0.365 RESID 21 (G): CA 45.288 45.288 45.670 -0.382 RESID 21 (G): H 9.011 9.011 8.309 0.702 RESID 22 (E): N 121.980 121.980 121.044 0.936 RESID 22 (E): HA 4.517 4.517 4.597 -0.080 RESID 22 (E): C 175.114 175.114 176.618 -1.504 RESID 22 (E): CA 55.077 55.077 54.907 0.170 RESID 22 (E): CB 30.747 30.747 30.819 -0.072 RESID 22 (E): H 7.856 7.856 7.519 0.337 RESID 23 (T): N 110.390 110.390 119.957 -9.567 RESID 23 (T): HA 5.382 5.382 4.246 1.136 RESID 23 (T): C 176.857 176.857 175.581 1.276 RESID 23 (T): CA 60.549 60.549 62.100 -1.551 RESID 23 (T): CB 72.554 72.554 69.871 2.683 RESID 23 (T): H 8.234 8.234 8.497 -0.263 RESID 24 (L): N 120.243 120.243 124.248 -4.005 RESID 24 (L): HA 4.022 4.022 4.185 -0.163 RESID 24 (L): C 178.102 178.102 177.899 0.203 RESID 24 (L): CA 58.076 58.076 57.157 0.919 RESID 24 (L): CB 41.982 41.982 42.061 -0.079 RESID 24 (L): H 8.410 8.410 8.754 -0.344 RESID 25 (L): N 116.005 116.005 120.137 -4.132 RESID 25 (L): HA 3.772 3.772 3.858 -0.086 RESID 25 (L): C 176.517 176.517 178.272 -1.755 RESID 25 (L): CA 57.593 57.593 58.188 -0.595 RESID 25 (L): CB 42.559 42.559 41.625 0.934 RESID 25 (L): H 6.645 6.645 7.411 -0.766 RESID 26 (S): N 115.141 115.141 114.309 0.832 RESID 26 (S): HA 4.061 4.061 4.163 -0.102 RESID 26 (S): C 177.287 177.287 175.903 1.384 RESID 26 (S): CA 61.413 61.413 61.369 0.044 RESID 26 (S): CB 62.377 62.377 62.971 -0.594 RESID 26 (S): H 7.847 7.847 8.098 -0.251 RESID 27 (L): N 122.244 122.244 122.508 -0.264 RESID 27 (L): HA 3.837 3.837 4.065 -0.228 RESID 27 (L): C 179.116 179.116 178.021 1.095 RESID 27 (L): CA 58.435 58.435 57.756 0.679 RESID 27 (L): CB 41.586 41.586 41.818 -0.232 RESID 27 (L): H 7.869 7.869 7.455 0.414 RESID 28 (A): N 120.875 120.875 120.886 -0.011 RESID 28 (A): HA 3.278 3.278 3.943 -0.665 RESID 28 (A): C 179.545 179.545 179.586 -0.041 RESID 28 (A): CA 54.696 54.696 55.336 -0.639 RESID 28 (A): CB 18.423 18.423 17.736 0.687 RESID 28 (A): H 8.002 8.002 7.713 0.289 RESID 29 (H): N 117.818 117.818 118.484 -0.666 RESID 29 (H): HA 4.538 4.538 4.242 0.296 RESID 29 (H): C 178.985 178.985 178.090 0.895 RESID 29 (H): CA 57.620 57.620 59.452 -1.832 RESID 29 (H): CB 28.961 28.961 29.562 -0.601 RESID 29 (H): H 8.587 8.587 7.900 0.687 RESID 30 (R): N 118.408 118.408 114.472 3.936 RESID 30 (R): HA 4.111 4.111 4.190 -0.079 RESID 30 (R): C 176.361 176.361 176.666 -0.305 RESID 30 (R): CA 58.818 58.818 58.086 0.732 RESID 30 (R): CB 30.001 30.001 30.043 -0.042 RESID 30 (R): H 8.264 8.264 7.619 0.645 RESID 31 (N): N 114.401 114.401 115.385 -0.984 RESID 31 (N): HA 4.578 4.578 4.874 -0.296 RESID 31 (N): C 172.703 172.703 174.705 -2.002 RESID 31 (N): CA 53.405 53.405 52.591 0.814 RESID 31 (N): CB 40.339 40.339 39.235 1.104 RESID 31 (N): H 6.906 6.906 7.866 -0.960 RESID 32 (N): N 114.697 114.697 114.768 -0.071 RESID 32 (N): HA 4.232 4.232 4.203 0.029 RESID 32 (N): C 174.118 174.118 173.706 0.412 RESID 32 (N): CA 54.845 54.845 54.632 0.213 RESID 32 (N): CB 36.966 36.966 36.476 0.490 RESID 32 (N): H 7.637 7.637 7.705 -0.068 RESID 33 (V): N 119.649 119.649 118.521 1.128 RESID 33 (V): HA 3.508 3.508 4.114 -0.606 RESID 33 (V): C 176.639 176.639 174.207 2.432 RESID 33 (V): CA 62.163 62.163 60.243 1.920 RESID 33 (V): CB 31.566 31.566 34.167 -2.601 RESID 33 (V): H 8.003 8.003 7.672 0.331 RESID 34 (D): N 128.347 128.347 125.932 2.415 RESID 34 (D): HA 4.381 4.381 4.746 -0.365 RESID 34 (D): C 172.933 172.933 175.155 -2.222 RESID 34 (D): CA 54.311 54.311 53.831 0.480 RESID 34 (D): CB 39.063 39.063 41.559 -2.497 RESID 34 (D): H 8.469 8.469 8.336 0.133 RESID 35 (L): N 127.456 127.456 123.276 4.180 RESID 35 (L): HA 4.391 4.391 4.603 -0.212 RESID 35 (L): C 174.747 174.747 176.627 -1.880 RESID 35 (L): CA 54.105 54.105 53.398 0.708 RESID 35 (L): H 7.864 7.864 8.224 -0.360 RESID 49 (H): HA 4.857 4.857 4.525 0.332 RESID 49 (H): C 173.176 173.176 173.788 -0.612 RESID 49 (H): CA 55.342 55.342 56.624 -1.282 RESID 49 (H): CB 29.958 29.958 29.799 0.159 RESID 50 (V): N 119.554 119.554 114.903 4.651 RESID 50 (V): HA 4.327 4.327 4.644 -0.317 RESID 50 (V): C 172.122 172.122 174.344 -2.222 RESID 50 (V): CA 59.245 59.245 58.451 0.794 RESID 50 (V): CB 35.976 35.976 34.973 1.003 RESID 50 (V): H 9.210 9.210 8.169 1.041 RESID 51 (I): N 121.739 121.739 121.870 -0.131 RESID 51 (I): HA 4.021 4.021 4.031 -0.010 RESID 51 (I): C 175.868 175.868 175.344 0.524 RESID 51 (I): CA 61.108 61.108 61.839 -0.731 RESID 51 (I): CB 39.340 39.340 36.937 2.403 RESID 51 (I): H 8.279 8.279 8.443 -0.164 RESID 52 (I): N 126.048 126.048 125.239 0.809 RESID 52 (I): HA 4.027 4.027 4.561 -0.534 RESID 52 (I): C 176.343 176.343 174.528 1.815 RESID 52 (I): CA 58.856 58.856 58.186 0.670 RESID 52 (I): CB 35.576 35.576 41.153 -5.577 RESID 52 (I): H 8.454 8.454 7.978 0.476 RESID 53 (D): N 127.679 127.679 117.765 9.914 RESID 53 (D): C 176.811 176.811 176.347 0.464 RESID 53 (D): CA 54.125 54.125 53.304 0.821 RESID 53 (D): CB 44.609 44.609 40.787 3.822 RESID 53 (D): H 7.698 7.698 8.359 -0.661 RESID 54 (P): HA 4.188 4.188 4.452 -0.264 RESID 54 (P): C 178.175 178.175 177.941 0.234 RESID 54 (P): CA 66.346 66.346 64.939 1.407 RESID 54 (P): CB 32.210 32.210 32.077 0.133 RESID 55 (S): N 113.470 113.470 113.938 -0.468 RESID 55 (S): HA 4.282 4.282 4.511 -0.229 RESID 55 (S): C 174.884 174.884 175.531 -0.647 RESID 55 (S): CA 61.090 61.090 61.064 0.026 RESID 55 (S): CB 62.971 62.971 62.964 0.007 RESID 55 (S): H 8.853 8.853 8.491 0.362 RESID 56 (W): N 120.568 120.568 121.548 -0.980 RESID 56 (W): HA 4.467 4.467 4.782 -0.315 RESID 56 (W): C 176.386 176.386 177.315 -0.929 RESID 56 (W): CA 58.465 58.465 58.015 0.450 RESID 56 (W): CB 33.371 33.371 29.727 3.644 RESID 56 (W): H 8.656 8.656 7.745 0.911 RESID 57 (Y): N 121.686 121.686 122.120 -0.434 RESID 57 (Y): HA 3.716 3.716 4.058 -0.342 RESID 57 (Y): C 176.621 176.621 176.992 -0.371 RESID 57 (Y): CA 64.137 64.137 61.185 2.952 RESID 57 (Y): CB 38.967 38.967 38.059 0.908 RESID 57 (Y): H 7.329 7.329 7.989 -0.660 RESID 58 (D): N 119.983 119.983 118.075 1.908 RESID 58 (D): HA 4.390 4.390 4.081 0.309 RESID 58 (D): C 178.509 178.509 178.128 0.381 RESID 58 (D): CA 57.914 57.914 56.245 1.669 RESID 58 (D): CB 39.741 39.741 40.425 -0.684 RESID 58 (D): H 9.033 9.033 8.483 0.550 RESID 59 (I): N 122.534 122.534 119.743 2.791 RESID 59 (I): HA 3.809 3.809 3.776 0.033 RESID 59 (I): C 178.418 178.418 177.705 0.713 RESID 59 (I): CA 64.650 64.650 64.511 0.139 RESID 59 (I): CB 38.514 38.514 38.462 0.052 RESID 59 (I): H 7.894 7.894 7.480 0.414 RESID 60 (V): N 118.811 118.811 115.786 3.025 RESID 60 (V): HA 3.459 3.459 3.862 -0.403 RESID 60 (V): C 178.294 178.294 176.831 1.463 RESID 60 (V): CA 67.819 67.819 65.915 1.904 RESID 60 (V): CB 31.268 31.268 31.847 -0.579 RESID 60 (V): H 8.265 8.265 8.416 -0.151 RESID 61 (E): N 121.332 121.332 118.483 2.849 RESID 61 (E): HA 3.625 3.625 4.061 -0.436 RESID 61 (E): C 177.407 177.407 177.323 0.084 RESID 61 (E): CA 59.055 59.055 58.709 0.346 RESID 61 (E): CB 28.425 28.425 29.827 -1.402 RESID 61 (E): H 8.036 8.036 8.260 -0.224 RESID 62 (Q): N 117.653 117.653 115.120 2.533 RESID 62 (Q): HA 3.734 3.734 4.196 -0.462 RESID 62 (Q): C 177.586 177.586 177.162 0.424 RESID 62 (Q): CA 58.476 58.476 57.570 0.906 RESID 62 (Q): CB 28.100 28.100 28.875 -0.774 RESID 62 (Q): H 7.912 7.912 7.242 0.670 RESID 63 (H): N 113.347 113.347 119.221 -5.874 RESID 63 (H): HA 4.438 4.438 4.631 -0.193 RESID 63 (H): C 177.626 177.626 173.764 3.862 RESID 63 (H): CA 56.824 56.824 56.020 0.804 RESID 63 (H): CB 31.805 31.805 30.419 1.385 RESID 63 (H): H 6.929 6.929 8.079 -1.150 RESID 64 (N): N 121.506 121.506 117.706 3.800 RESID 64 (N): HA 5.081 5.081 4.744 0.337 RESID 64 (N): C 172.577 172.577 173.350 -0.773 RESID 64 (N): CA 52.317 52.317 52.565 -0.248 RESID 64 (N): CB 40.113 40.113 41.449 -1.336 RESID 64 (N): H 7.875 7.875 7.615 0.260 RESID 65 (E): N 126.101 126.101 122.523 3.578 RESID 65 (E): HA 4.132 4.132 4.652 -0.520 RESID 65 (E): C 176.297 176.297 175.562 0.735 RESID 65 (E): CA 57.575 57.575 55.414 2.161 RESID 65 (E): CB 30.195 30.195 31.457 -1.262 RESID 65 (E): H 8.791 8.791 8.478 0.313 RESID 66 (I): N 125.274 125.274 118.260 7.014 RESID 66 (I): HA 3.995 3.995 4.573 -0.578 RESID 66 (I): C 176.257 176.257 175.168 1.089 RESID 66 (I): CA 62.046 62.046 60.326 1.720 RESID 66 (I): CB 37.899 37.899 39.223 -1.324 RESID 66 (I): H 8.973 8.973 8.217 0.756 RESID 67 (S): N 125.487 125.487 120.040 5.447 RESID 67 (S): HA 4.439 4.439 4.633 -0.194 RESID 67 (S): C 174.736 174.736 175.061 -0.325 RESID 67 (S): CA 58.127 58.127 57.279 0.848 RESID 67 (S): CB 66.057 66.057 65.311 0.746 RESID 67 (S): H 8.585 8.585 8.347 0.238 RESID 68 (D): N 122.043 122.043 120.603 1.440 RESID 68 (D): HA 4.309 4.309 4.409 -0.100 RESID 68 (D): C 178.298 178.298 177.452 0.846 RESID 68 (D): CA 57.596 57.596 57.456 0.140 RESID 68 (D): CB 40.548 40.548 40.800 -0.251 RESID 68 (D): H 8.929 8.929 8.724 0.205 RESID 69 (E): N 118.225 118.225 117.952 0.273 RESID 69 (E): HA 3.960 3.960 4.065 -0.105 RESID 69 (E): C 178.938 178.938 178.554 0.384 RESID 69 (E): CA 60.728 60.728 59.046 1.682 RESID 69 (E): CB 29.492 29.492 29.294 0.198 RESID 69 (E): H 8.852 8.852 8.354 0.498 RESID 70 (E): N 121.051 121.051 120.385 0.666 RESID 70 (E): HA 3.820 3.820 4.132 -0.312 RESID 70 (E): C 177.857 177.857 178.837 -0.980 RESID 70 (E): CA 59.443 59.443 59.262 0.181 RESID 70 (E): CB 28.344 28.344 29.421 -1.077 RESID 70 (E): H 7.923 7.923 8.255 -0.332 RESID 71 (N): N 118.461 118.461 116.848 1.613 RESID 71 (N): HA 4.360 4.360 4.446 -0.086 RESID 71 (N): C 177.621 177.621 177.621 0.000 RESID 71 (N): CA 56.919 56.919 55.733 1.186 RESID 71 (N): CB 38.688 38.688 38.456 0.232 RESID 71 (N): H 7.988 7.988 8.349 -0.361 RESID 72 (D): N 118.807 118.807 120.309 -1.502 RESID 72 (D): HA 4.249 4.249 4.393 -0.143 RESID 72 (D): C 178.772 178.772 178.240 0.532 RESID 72 (D): CA 57.507 57.507 57.183 0.324 RESID 72 (D): CB 40.932 40.932 40.913 0.019 RESID 72 (D): H 8.129 8.129 7.517 0.612 RESID 73 (M): N 117.610 117.610 118.064 -0.454 RESID 73 (M): HA 4.415 4.415 4.192 0.223 RESID 73 (M): C 180.694 180.694 178.469 2.225 RESID 73 (M): CA 56.144 56.144 58.275 -2.131 RESID 73 (M): CB 34.126 34.126 32.370 1.756 RESID 73 (M): H 7.523 7.523 7.603 -0.080 RESID 74 (L): N 123.258 123.258 118.792 4.466 RESID 74 (L): HA 3.768 3.768 4.041 -0.273 RESID 74 (L): C 178.471 178.471 178.554 -0.083 RESID 74 (L): CA 57.865 57.865 58.376 -0.511 RESID 74 (L): CB 41.013 41.013 41.975 -0.962 RESID 74 (L): H 8.850 8.850 7.700 1.150 RESID 75 (D): N 115.491 115.491 118.489 -2.998 RESID 75 (D): HA 4.320 4.320 4.578 -0.258 RESID 75 (D): C 177.521 177.521 177.247 0.274 RESID 75 (D): CA 57.000 57.000 56.303 0.697 RESID 75 (D): CB 41.163 41.163 41.261 -0.098 RESID 75 (D): H 7.439 7.439 7.996 -0.557 RESID 76 (L): N 116.660 116.660 118.709 -2.049 RESID 76 (L): HA 4.280 4.280 4.486 -0.206 RESID 76 (L): C 177.224 177.224 176.419 0.805 RESID 76 (L): CA 54.067 54.067 54.282 -0.215 RESID 76 (L): CB 42.211 42.211 41.106 1.105 RESID 76 (L): H 7.039 7.039 7.370 -0.331 RESID 77 (A): N 123.914 123.914 123.423 0.491 RESID 77 (A): HA 4.074 4.074 4.465 -0.391 RESID 77 (A): C 177.216 177.216 176.164 1.052 RESID 77 (A): CA 52.304 52.304 51.394 0.910 RESID 77 (A): CB 18.204 18.204 18.141 0.063 RESID 77 (A): H 7.736 7.736 7.165 0.571 RESID 78 (F): N 122.688 122.688 125.090 -2.402 RESID 78 (F): HA 4.415 4.415 4.405 0.010 RESID 78 (F): C 176.460 176.460 176.485 -0.025 RESID 78 (F): CA 57.752 57.752 58.201 -0.449 RESID 78 (F): CB 39.221 39.221 39.833 -0.612 RESID 78 (F): H 8.310 8.310 8.005 0.305 RESID 79 (G): N 112.822 112.822 115.377 -2.555 RESID 79 (G): C 174.510 174.510 173.598 0.912 RESID 79 (G): CA 46.279 46.279 44.476 1.803 RESID 79 (G): H 8.383 8.383 8.207 0.176 RESID 80 (L): N 118.988 118.988 122.962 -3.974 RESID 80 (L): HA 3.754 3.754 4.273 -0.519 RESID 80 (L): C 176.528 176.528 176.882 -0.354 RESID 80 (L): CA 56.497 56.497 55.390 1.107 RESID 80 (L): CB 42.808 42.808 42.815 -0.007 RESID 80 (L): H 6.978 6.978 7.700 -0.722 RESID 81 (T): N 118.057 118.057 114.030 4.027 RESID 81 (T): HA 4.857 4.857 4.344 0.513 RESID 81 (T): C 175.739 175.739 174.477 1.262 RESID 81 (T): CA 60.194 60.194 60.173 0.021 RESID 81 (T): CB 73.868 73.868 69.580 4.288 RESID 81 (T): H 9.176 9.176 7.923 1.253 RESID 82 (D): N 118.080 118.080 117.848 0.232 RESID 82 (D): HA 4.379 4.379 4.391 -0.012 RESID 82 (D): C 176.700 176.700 176.111 0.589 RESID 82 (D): CA 55.835 55.835 55.740 0.095 RESID 82 (D): CB 40.675 40.675 40.422 0.253 RESID 82 (D): H 8.679 8.679 8.570 0.109 RESID 83 (T): N 107.059 107.059 107.077 -0.018 RESID 83 (T): HA 4.253 4.253 3.924 0.329 RESID 83 (T): C 174.494 174.494 174.291 0.203 RESID 83 (T): CA 59.749 59.749 62.360 -2.611 RESID 83 (T): CB 66.801 66.801 69.522 -2.721 RESID 83 (T): H 7.893 7.893 7.372 0.521 RESID 84 (S): N 121.526 121.526 117.355 4.171 RESID 84 (S): HA 5.080 5.080 4.339 0.741 RESID 84 (S): C 173.561 173.561 173.963 -0.402 RESID 84 (S): CA 61.844 61.844 58.311 3.533 RESID 84 (S): CB 64.933 64.933 63.736 1.196 RESID 84 (S): H 6.993 6.993 7.484 -0.491 RESID 85 (R): N 118.632 118.632 127.523 -8.891 RESID 85 (R): HA 4.809 4.809 4.625 0.184 RESID 85 (R): C 175.213 175.213 175.589 -0.376 RESID 85 (R): CA 52.209 52.209 53.977 -1.768 RESID 85 (R): CB 35.685 35.685 31.487 4.198 RESID 85 (R): H 9.358 9.358 8.706 0.652 RESID 86 (L): N 120.203 120.203 121.782 -1.579 RESID 86 (L): H 9.122 9.122 9.240 -0.118 RESID 89 (Q): HA 4.188 4.188 4.475 -0.287 RESID 89 (Q): C 173.992 173.992 174.996 -1.004 RESID 89 (Q): CA 53.850 53.850 54.492 -0.642 RESID 89 (Q): CB 29.721 29.721 29.412 0.309 RESID 90 (I): N 117.060 117.060 118.394 -1.334 RESID 90 (I): HA 3.787 3.787 3.735 0.052 RESID 90 (I): C 173.762 173.762 174.501 -0.739 RESID 90 (I): CA 58.765 58.765 61.855 -3.090 RESID 90 (I): CB 37.268 37.268 35.862 1.406 RESID 90 (I): H 6.736 6.736 8.130 -1.394 RESID 91 (I): N 128.173 128.173 119.756 8.417 RESID 91 (I): HA 3.895 3.895 4.562 -0.667 RESID 91 (I): C 175.955 175.955 175.604 0.351 RESID 91 (I): CA 60.160 60.160 58.978 1.182 RESID 91 (I): CB 37.104 37.104 38.983 -1.879 RESID 91 (I): H 8.157 8.157 7.892 0.265 RESID 92 (L): N 127.403 127.403 127.809 -0.406 RESID 92 (L): HA 4.105 4.105 4.316 -0.211 RESID 92 (L): C 174.391 174.391 176.677 -2.286 RESID 92 (L): CA 54.805 54.805 55.933 -1.128 RESID 92 (L): CB 40.594 40.594 42.356 -1.762 RESID 92 (L): H 8.979 8.979 8.752 0.227 RESID 93 (T): N 110.385 110.385 109.797 0.588 RESID 93 (T): HA 4.760 4.760 4.834 -0.074 RESID 93 (T): C 176.119 176.119 174.942 1.177 RESID 93 (T): CA 59.059 59.059 60.230 -1.171 RESID 93 (T): CB 72.517 72.517 70.729 1.788 RESID 93 (T): H 6.270 6.270 8.035 -1.765 RESID 94 (K): N 120.484 120.484 125.110 -4.626 RESID 94 (K): HA 3.684 3.684 3.985 -0.301 RESID 94 (K): C 177.634 177.634 177.969 -0.335 RESID 94 (K): CA 59.586 59.586 59.117 0.469 RESID 94 (K): CB 31.690 31.690 32.182 -0.492 RESID 94 (K): H 9.071 9.071 8.935 0.136 RESID 95 (E): N 118.365 118.365 119.257 -0.892 RESID 95 (E): HA 3.960 3.960 4.117 -0.157 RESID 95 (E): C 176.639 176.639 177.878 -1.239 RESID 95 (E): CA 59.480 59.480 58.890 0.590 RESID 95 (E): CB 28.224 28.224 29.612 -1.388 RESID 95 (E): H 8.422 8.422 7.700 0.722 RESID 96 (L): N 116.407 116.407 119.027 -2.620 RESID 96 (L): HA 4.453 4.453 4.448 0.005 RESID 96 (L): C 174.106 174.106 176.048 -1.942 RESID 96 (L): CA 53.499 53.499 53.989 -0.490 RESID 96 (L): CB 40.899 40.899 41.453 -0.554 RESID 96 (L): H 7.727 7.727 7.630 0.097 RESID 97 (D): N 116.722 116.722 120.194 -3.472 RESID 97 (D): HA 4.012 4.012 4.460 -0.448 RESID 97 (D): C 175.803 175.803 177.407 -1.604 RESID 97 (D): CA 56.511 56.511 54.459 2.052 RESID 97 (D): CB 41.691 41.691 39.932 1.759 RESID 97 (D): H 7.046 7.046 7.917 -0.871 RESID 98 (G): N 117.545 117.545 113.792 3.753 RESID 98 (G): C 173.481 173.481 173.914 -0.433 RESID 98 (G): CA 44.602 44.602 45.539 -0.937 RESID 98 (G): H 8.957 8.957 8.209 0.748 RESID 99 (L): N 122.555 122.555 121.655 0.900 RESID 99 (L): C 173.036 173.036 175.908 -2.872 RESID 99 (L): CA 55.737 55.737 53.439 2.298 RESID 99 (L): CB 42.087 42.087 44.436 -2.349 RESID 99 (L): H 7.239 7.239 7.547 -0.308 RESID 100 (C): N 121.421 121.421 120.377 1.044 RESID 100 (C): HA 5.219 5.219 4.881 0.338 RESID 100 (C): C 172.184 172.184 174.066 -1.882 RESID 100 (C): CA 54.042 54.042 56.772 -2.730 RESID 100 (C): CB 45.330 45.330 27.501 17.829 RESID 100 (C): H 5.355 5.355 8.377 -3.022 RESID 101 (V): N 121.510 121.510 119.628 1.882 RESID 101 (V): HA 4.435 4.435 4.595 -0.160 RESID 101 (V): C 172.314 172.314 174.306 -1.992 RESID 101 (V): CA 59.936 59.936 59.826 0.110 RESID 101 (V): CB 34.396 34.396 35.381 -0.985 RESID 101 (V): H 8.691 8.691 8.516 0.175 RESID 102 (I): N 126.427 126.427 119.488 6.939 RESID 102 (I): HA 4.505 4.505 4.212 0.293 RESID 102 (I): C 175.584 175.584 176.027 -0.443 RESID 102 (I): CA 60.603 60.603 59.283 1.320 RESID 102 (I): CB 40.383 40.383 37.973 2.410 RESID 102 (I): H 9.582 9.582 8.063 1.519 RESID 103 (L): N 127.589 127.589 127.922 -0.333 RESID 103 (L): HA 4.665 4.665 4.153 0.512 RESID 103 (L): C 174.725 174.725 176.438 -1.713 RESID 103 (L): CA 52.048 52.048 54.696 -2.648 RESID 103 (L): CB 40.970 40.970 41.954 -0.984 RESID 103 (L): H 8.321 8.321 8.384 -0.063 RESID 104 (P): HA 4.306 4.306 4.282 0.024 RESID 104 (P): C 176.389 176.389 176.227 0.162 RESID 104 (P): CA 62.963 62.963 64.497 -1.534 RESID 104 (P): CB 32.265 32.265 31.846 0.419 RESID 105 (T): N 113.257 113.257 111.168 2.089 RESID 105 (T): HA 4.139 4.139 4.449 -0.310 RESID 105 (T): C 174.080 174.080 173.528 0.552 RESID 105 (T): CA 62.593 62.593 59.562 3.031 RESID 105 (T): CB 69.871 69.871 70.811 -0.940 RESID 105 (T): H 8.108 8.108 7.421 0.687 RESID 106 (E): N 122.035 122.035 119.736 2.299 RESID 106 (E): HA 4.352 4.352 4.418 -0.066 RESID 106 (E): C 176.012 176.012 175.573 0.439 RESID 106 (E): CA 56.393 56.393 55.784 0.609 RESID 106 (E): CB 31.113 31.113 29.378 1.735 RESID 106 (E): H 8.291 8.291 8.504 -0.213 RESID 107 (T): N 115.185 115.185 116.867 -1.682 RESID 107 (T): HA 4.240 4.240 4.487 -0.247 RESID 107 (T): C 174.345 174.345 174.410 -0.065 RESID 107 (T): CA 61.839 61.839 62.116 -0.277 RESID 107 (T): CB 70.027 70.027 69.351 0.676 RESID 107 (T): H 8.308 8.308 7.753 0.555 RESID 108 (R): N 122.789 122.789 123.402 -0.613 RESID 108 (R): HA 4.133 4.133 4.428 -0.295 RESID 108 (R): C 175.543 175.543 175.874 -0.331 RESID 108 (R): CA 56.088 56.088 56.252 -0.164 RESID 108 (R): CB 30.906 30.906 30.844 0.062 RESID 108 (R): H 8.289 8.289 8.401 -0.112 RESID 109 (N): N 120.177 120.177 120.512 -0.335 RESID 109 (N): HA 4.579 4.579 4.542 0.037 RESID 109 (N): C 175.106 175.106 174.410 0.696 RESID 109 (N): CA 53.134 53.134 53.651 -0.517 RESID 109 (N): CB 38.735 38.735 37.182 1.553 RESID 109 (N): H 8.365 8.365 8.059 0.306 RESID 110 (I): N 120.936 120.936 123.766 -2.830 RESID 110 (I): HA 4.070 4.070 4.369 -0.299 RESID 110 (I): C 175.914 175.914 173.230 2.684 RESID 110 (I): CA 61.340 61.340 61.456 -0.116 RESID 110 (I): CB 38.861 38.861 39.792 -0.931 RESID 110 (I): H 7.983 7.983 7.944 0.039 RESID 111 (S): N 118.751 118.751 123.222 -4.471 RESID 111 (S): HA 4.340 4.340 4.847 -0.507 RESID 111 (S): C 173.977 173.977 172.867 1.110 RESID 111 (S): CA 58.315 58.315 58.227 0.088 RESID 111 (S): CB 63.845 63.845 64.406 -0.561 RESID 111 (S): H 8.176 8.176 8.504 -0.328 RESID 112 (F): N 122.536 122.536 123.214 -0.678 RESID 112 (F): HA 4.555 4.555 4.731 -0.176 RESID 112 (F): C 175.282 175.282 173.997 1.285 RESID 112 (F): CA 57.743 57.743 57.675 0.068 RESID 112 (F): CB 39.708 39.708 41.044 -1.336 RESID 112 (F): H 8.118 8.118 8.248 -0.130 RESID 113 (V): N 122.561 122.561 119.019 3.542 RESID 113 (V): HA 3.922 3.922 4.368 -0.446 RESID 113 (V): C 175.447 175.447 175.676 -0.229 RESID 113 (V): CA 62.237 62.237 59.701 2.536 RESID 113 (V): CB 32.899 32.899 32.682 0.217 RESID 113 (V): H 7.907 7.907 7.533 0.374 RESID 114 (K): N 125.629 125.629 120.445 5.184 RESID 114 (K): HA 4.208 4.208 4.258 -0.050 RESID 114 (K): C 176.039 176.039 175.864 0.175 RESID 114 (K): CA 56.316 56.316 57.367 -1.051 RESID 114 (K): CB 33.152 33.152 32.705 0.447 RESID 114 (K): H 8.283 8.283 8.225 0.059 RESID 115 (N): N 121.240 121.240 117.490 3.750 RESID 115 (N): HA 4.672 4.672 4.909 -0.237 RESID 115 (N): C 174.230 174.230 173.938 0.292 RESID 115 (N): CA 53.356 53.356 52.599 0.757 RESID 115 (N): CB 39.079 39.079 40.709 -1.629 RESID 115 (N): H 8.452 8.452 7.938 0.514 N HA C CA CB H RESID 3 (L): 2.790 0.295 1.859 -0.209 -2.553 0.663 RESID 4 (I): 1.872 0.049 0.065 -0.469 -0.709 0.921 RESID 5 (T): 1.060 0.774 -1.147 0.467 2.174 0.827 RESID 6 (F): -3.421 -0.113 0.481 0.846 2.425 1.334 RESID 7 (I): 0.593 0.216 0.442 -0.174 -0.247 1.441 RESID 8 (S): 1.184 ----- -0.622 3.550 0.316 0.371 RESID 9 (P): ----- -0.139 0.287 1.464 0.072 ----- RESID 10 (D): -4.164 -0.221 0.372 -0.709 -0.658 -0.602 RESID 11 (G): 0.900 ----- 0.294 -0.896 ----- 0.805 RESID 12 (S): 3.863 -0.556 -1.148 1.761 -0.276 0.383 RESID 13 (R): 0.222 0.032 0.515 -0.265 0.534 0.039 RESID 14 (K): -2.221 -0.405 -1.483 -0.273 1.314 -0.706 RESID 15 (T): 0.763 0.377 -0.302 0.031 1.049 -0.459 RESID 16 (Y): -1.340 0.074 -0.437 -1.452 1.043 1.147 RESID 17 (E): -4.892 -0.040 0.037 -1.455 0.890 -0.298 RESID 18 (A): 0.089 -0.423 1.018 -0.765 0.146 0.457 RESID 19 (Y): 0.983 0.024 0.939 -2.152 -3.276 -0.088 RESID 20 (D): 0.277 -0.493 -0.073 0.467 1.063 -0.343 RESID 21 (G): -0.539 ----- -0.365 -0.382 ----- 0.702 RESID 22 (E): 0.936 -0.080 -1.504 0.170 -0.072 0.337 RESID 23 (T): -9.567 1.136 1.276 -1.551 2.683 -0.263 RESID 24 (L): -4.005 -0.163 0.203 0.919 -0.079 -0.344 RESID 25 (L): -4.132 -0.086 -1.755 -0.595 0.934 -0.766 RESID 26 (S): 0.832 -0.102 1.384 0.044 -0.594 -0.251 RESID 27 (L): -0.264 -0.228 1.095 0.679 -0.232 0.414 RESID 28 (A): -0.011 -0.665 -0.041 -0.639 0.687 0.289 RESID 29 (H): -0.666 0.296 0.895 -1.832 -0.601 0.687 RESID 30 (R): 3.936 -0.079 -0.305 0.732 -0.042 0.645 RESID 31 (N): -0.984 -0.296 -2.002 0.814 1.104 -0.960 RESID 32 (N): -0.071 0.029 0.412 0.213 0.490 -0.068 RESID 33 (V): 1.128 -0.606 2.432 1.920 -2.601 0.331 RESID 34 (D): 2.415 -0.365 -2.222 0.480 -2.497 0.133 RESID 35 (L): 4.180 -0.212 -1.880 0.708 ----- -0.360 RESID 49 (H): ----- 0.332 -0.612 -1.282 0.159 ----- RESID 50 (V): 4.651 -0.317 -2.222 0.794 1.003 1.041 RESID 51 (I): -0.131 -0.010 0.524 -0.731 2.403 -0.164 RESID 52 (I): 0.809 -0.534 1.815 0.670 -5.577 0.476 RESID 53 (D): 9.914 ----- 0.464 0.821 3.822 -0.661 RESID 54 (P): ----- -0.264 0.234 1.407 0.133 ----- RESID 55 (S): -0.468 -0.229 -0.647 0.026 0.007 0.362 RESID 56 (W): -0.980 -0.315 -0.929 0.450 3.644 0.911 RESID 57 (Y): -0.434 -0.342 -0.371 2.952 0.908 -0.660 RESID 58 (D): 1.908 0.309 0.381 1.669 -0.684 0.550 RESID 59 (I): 2.791 0.033 0.713 0.139 0.052 0.414 RESID 60 (V): 3.025 -0.403 1.463 1.904 -0.579 -0.151 RESID 61 (E): 2.849 -0.436 0.084 0.346 -1.402 -0.224 RESID 62 (Q): 2.533 -0.462 0.424 0.906 -0.774 0.670 RESID 63 (H): -5.874 -0.193 3.862 0.804 1.385 -1.150 RESID 64 (N): 3.800 0.337 -0.773 -0.248 -1.336 0.260 RESID 65 (E): 3.578 -0.520 0.735 2.161 -1.262 0.313 RESID 66 (I): 7.014 -0.578 1.089 1.720 -1.324 0.756 RESID 67 (S): 5.447 -0.194 -0.325 0.848 0.746 0.238 RESID 68 (D): 1.440 -0.100 0.846 0.140 -0.251 0.205 RESID 69 (E): 0.273 -0.105 0.384 1.682 0.198 0.498 RESID 70 (E): 0.666 -0.312 -0.980 0.181 -1.077 -0.332 RESID 71 (N): 1.613 -0.086 0.000 1.186 0.232 -0.361 RESID 72 (D): -1.502 -0.143 0.532 0.324 0.019 0.612 RESID 73 (M): -0.454 0.223 2.225 -2.131 1.756 -0.080 RESID 74 (L): 4.466 -0.273 -0.083 -0.511 -0.962 1.150 RESID 75 (D): -2.998 -0.258 0.274 0.697 -0.098 -0.557 RESID 76 (L): -2.049 -0.206 0.805 -0.215 1.105 -0.331 RESID 77 (A): 0.491 -0.391 1.052 0.910 0.063 0.571 RESID 78 (F): -2.402 0.010 -0.025 -0.449 -0.612 0.305 RESID 79 (G): -2.555 ----- 0.912 1.803 ----- 0.176 RESID 80 (L): -3.974 -0.519 -0.354 1.107 -0.007 -0.722 RESID 81 (T): 4.027 0.513 1.262 0.021 4.288 1.253 RESID 82 (D): 0.232 -0.012 0.589 0.095 0.253 0.109 RESID 83 (T): -0.018 0.329 0.203 -2.611 -2.721 0.521 RESID 84 (S): 4.171 0.741 -0.402 3.533 1.196 -0.491 RESID 85 (R): -8.891 0.184 -0.376 -1.768 4.198 0.652 RESID 86 (L): -1.579 ----- ----- ----- ----- -0.118 RESID 89 (Q): ----- -0.287 -1.004 -0.642 0.309 ----- RESID 90 (I): -1.334 0.052 -0.739 -3.090 1.406 -1.394 RESID 91 (I): 8.417 -0.667 0.351 1.182 -1.879 0.265 RESID 92 (L): -0.406 -0.211 -2.286 -1.128 -1.762 0.227 RESID 93 (T): 0.588 -0.074 1.177 -1.171 1.788 -1.765 RESID 94 (K): -4.626 -0.301 -0.335 0.469 -0.492 0.136 RESID 95 (E): -0.892 -0.157 -1.239 0.590 -1.388 0.722 RESID 96 (L): -2.620 0.005 -1.942 -0.490 -0.554 0.097 RESID 97 (D): -3.472 -0.448 -1.604 2.052 1.759 -0.871 RESID 98 (G): 3.753 ----- -0.433 -0.937 ----- 0.748 RESID 99 (L): 0.900 ----- -2.872 2.298 -2.349 -0.308 RESID 100 (C): 1.044 0.338 -1.882 -2.730 17.829 -3.022 RESID 101 (V): 1.882 -0.160 -1.992 0.110 -0.985 0.175 RESID 102 (I): 6.939 0.293 -0.443 1.320 2.410 1.519 RESID 103 (L): -0.333 0.512 -1.713 -2.648 -0.984 -0.063 RESID 104 (P): ----- 0.024 0.162 -1.534 0.419 ----- RESID 105 (T): 2.089 -0.310 0.552 3.031 -0.940 0.687 RESID 106 (E): 2.299 -0.066 0.439 0.609 1.735 -0.213 RESID 107 (T): -1.682 -0.247 -0.065 -0.277 0.676 0.555 RESID 108 (R): -0.613 -0.295 -0.331 -0.164 0.062 -0.112 RESID 109 (N): -0.335 0.037 0.696 -0.517 1.553 0.306 RESID 110 (I): -2.830 -0.299 2.684 -0.116 -0.931 0.039 RESID 111 (S): -4.471 -0.507 1.110 0.088 -0.561 -0.328 RESID 112 (F): -0.678 -0.176 1.285 0.068 -1.336 -0.130 RESID 113 (V): 3.542 -0.446 -0.229 2.536 0.217 0.374 RESID 114 (K): 5.184 -0.050 0.175 -1.051 0.447 0.059 RESID 115 (N): 3.750 -0.237 0.292 0.757 -1.629 0.514 DATA CS_STAT_INFO N RMS: 3.309 ppm Count: 93 Average Difference: -0.422 +/- 3.300 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 99 Average Difference: 0.085 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 98 Average Difference: -0.006 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 98 Average Difference: -0.190 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 2.433 ppm Count: 93 Average Difference: -0.273 +/- 2.431 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 93 Average Difference: -0.115 +/- 0.697 ppm