For BMRB entry 18511: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 120.932 0.350 RESID 2 (T): HA 4.463 4.463 4.082 0.381 RESID 2 (T): C 173.255 173.255 173.575 -0.320 RESID 2 (T): CA 62.056 62.056 62.254 -0.198 RESID 2 (T): CB 70.955 70.955 68.372 2.583 RESID 2 (T): H 8.319 8.319 8.251 0.068 RESID 3 (R): N 127.535 127.535 128.230 -0.695 RESID 3 (R): HA 5.083 5.083 4.497 0.586 RESID 3 (R): C 175.694 175.694 174.895 0.799 RESID 3 (R): CA 55.236 55.236 55.444 -0.208 RESID 3 (R): CB 30.776 30.776 30.932 -0.156 RESID 3 (R): H 8.958 8.958 8.397 0.561 RESID 4 (V): N 125.495 125.495 125.991 -0.496 RESID 4 (V): HA 4.332 4.332 4.336 -0.004 RESID 4 (V): C 173.365 173.365 173.859 -0.494 RESID 4 (V): CA 61.473 61.473 60.740 0.733 RESID 4 (V): CB 35.854 35.854 35.543 0.311 RESID 4 (V): H 8.812 8.812 8.516 0.296 RESID 5 (R): N 127.554 127.554 125.659 1.895 RESID 5 (R): HA 5.175 5.175 5.136 0.039 RESID 5 (R): C 175.694 175.694 175.083 0.611 RESID 5 (R): CA 54.373 54.373 54.825 -0.452 RESID 5 (R): CB 31.679 31.679 32.683 -1.004 RESID 5 (R): H 8.712 8.712 8.639 0.073 RESID 6 (S): N 120.281 120.281 119.681 0.600 RESID 6 (S): HA 4.762 4.762 4.797 -0.035 RESID 6 (S): C 173.555 173.555 172.622 0.933 RESID 6 (S): CA 56.428 56.428 56.551 -0.123 RESID 6 (S): CB 65.450 65.450 65.817 -0.367 RESID 6 (S): H 8.669 8.669 8.854 -0.185 RESID 7 (T): N 117.885 117.885 113.092 4.793 RESID 7 (T): HA 4.847 4.847 5.628 -0.781 RESID 7 (T): C 172.748 172.748 172.926 -0.178 RESID 7 (T): CA 59.436 59.436 57.573 1.863 RESID 7 (T): CB 69.938 69.938 70.342 -0.404 RESID 7 (T): H 8.362 8.362 8.580 -0.218 RESID 8 (P): HA 4.060 4.060 4.593 -0.533 RESID 8 (P): C 177.966 177.966 176.804 1.162 RESID 8 (P): CA 63.484 63.484 63.367 0.117 RESID 8 (P): CB 30.986 30.986 30.006 0.980 RESID 9 (G): N 114.800 114.800 113.466 1.334 RESID 9 (G): C 174.870 174.870 174.677 0.193 RESID 9 (G): CA 45.147 45.147 45.168 -0.021 RESID 9 (G): H 9.824 9.824 8.683 1.141 RESID 10 (G): N 109.721 109.721 110.431 -0.710 RESID 10 (G): C 171.924 171.924 172.556 -0.632 RESID 10 (G): CA 43.913 43.913 43.939 -0.026 RESID 10 (G): H 8.172 8.172 7.866 0.306 RESID 11 (D): N 119.275 119.275 118.550 0.725 RESID 11 (D): HA 5.316 5.316 4.719 0.597 RESID 11 (D): C 176.185 176.185 174.749 1.436 RESID 11 (D): CA 53.404 53.404 52.790 0.614 RESID 11 (D): CB 41.309 41.309 43.529 -2.220 RESID 11 (D): H 8.442 8.442 8.140 0.302 RESID 12 (L): N 125.431 125.431 120.739 4.692 RESID 12 (L): HA 4.426 4.426 4.709 -0.283 RESID 12 (L): C 174.934 174.934 174.358 0.576 RESID 12 (L): CA 53.697 53.697 54.217 -0.520 RESID 12 (L): CB 44.170 44.170 44.828 -0.658 RESID 12 (L): H 8.889 8.889 8.220 0.669 RESID 13 (E): N 126.203 126.203 127.363 -1.160 RESID 13 (E): HA 4.901 4.901 4.748 0.153 RESID 13 (E): C 173.555 173.555 175.277 -1.722 RESID 13 (E): CA 55.168 55.168 54.683 0.485 RESID 13 (E): CB 32.489 32.489 31.579 0.910 RESID 13 (E): H 8.469 8.469 8.564 -0.095 RESID 14 (L): N 127.480 127.480 129.898 -2.418 RESID 14 (L): HA 4.222 4.222 4.693 -0.471 RESID 14 (L): C 174.221 174.221 175.448 -1.227 RESID 14 (L): CA 52.900 52.900 53.860 -0.960 RESID 14 (L): CB 40.861 40.861 42.035 -1.174 RESID 14 (L): H 9.082 9.082 8.663 0.419 RESID 15 (V): N 122.038 122.038 125.699 -3.661 RESID 15 (V): HA 4.761 4.761 4.701 0.060 RESID 15 (V): C 175.330 175.330 176.158 -0.828 RESID 15 (V): CA 61.468 61.468 61.399 0.069 RESID 15 (V): CB 33.749 33.749 32.778 0.971 RESID 15 (V): H 8.105 8.105 8.500 -0.395 RESID 16 (V): N 127.741 127.741 126.252 1.489 RESID 16 (V): HA 4.285 4.285 4.623 -0.338 RESID 16 (V): C 173.555 173.555 175.299 -1.744 RESID 16 (V): CA 61.020 61.020 61.273 -0.253 RESID 16 (V): CB 35.604 35.604 33.584 2.020 RESID 16 (V): H 9.335 9.335 8.358 0.977 RESID 17 (H): N 126.695 126.695 121.775 4.920 RESID 17 (H): HA 5.023 5.023 5.318 -0.295 RESID 17 (H): C 175.710 175.710 174.934 0.776 RESID 17 (H): CA 55.225 55.225 54.679 0.546 RESID 17 (H): CB 30.418 30.418 29.833 0.585 RESID 17 (H): H 8.710 8.710 8.668 0.042 RESID 18 (L): N 124.981 124.981 118.287 6.694 RESID 18 (L): HA 4.311 4.311 4.476 -0.165 RESID 18 (L): C 177.357 177.357 176.802 0.555 RESID 18 (L): CA 54.162 54.162 54.462 -0.299 RESID 18 (L): CB 43.005 43.005 42.543 0.462 RESID 18 (L): H 8.941 8.941 7.610 1.331 RESID 19 (S): N 116.428 116.428 116.270 0.158 RESID 19 (S): HA 4.280 4.280 4.497 -0.217 RESID 19 (S): C 174.348 174.348 174.044 0.304 RESID 19 (S): CA 59.696 59.696 58.938 0.758 RESID 19 (S): CB 63.364 63.364 63.084 0.280 RESID 19 (S): H 9.513 9.513 8.630 0.883 RESID 20 (G): N 107.975 107.975 109.310 -1.335 RESID 20 (G): C 171.306 171.306 172.273 -0.967 RESID 20 (G): CA 44.193 44.193 42.248 1.945 RESID 20 (G): H 7.532 7.532 7.835 -0.303 RESID 21 (P): HA 4.363 4.363 4.594 -0.231 RESID 21 (P): C 177.141 177.141 178.368 -1.227 RESID 21 (P): CA 63.096 63.096 62.282 0.814 RESID 21 (P): CB 32.105 32.105 33.541 -1.436 RESID 22 (G): N 107.827 107.827 106.817 1.010 RESID 22 (G): C 173.270 173.270 175.242 -1.972 RESID 22 (G): CA 45.013 45.013 46.648 -1.635 RESID 22 (G): H 8.264 8.264 8.732 -0.468 RESID 23 (G): N 108.700 108.700 108.277 0.423 RESID 23 (G): C 170.292 170.292 172.937 -2.645 RESID 23 (G): CA 43.573 43.573 44.648 -1.075 RESID 23 (G): H 7.797 7.797 8.115 -0.318 RESID 24 (P): HA 4.574 4.574 4.702 -0.128 RESID 24 (P): C 175.331 175.331 176.267 -0.936 RESID 24 (P): CA 62.105 62.105 62.854 -0.749 RESID 24 (P): CB 34.842 34.842 32.469 2.373 RESID 25 (V): N 121.565 121.565 124.620 -3.055 RESID 25 (V): HA 4.662 4.662 3.921 0.741 RESID 25 (V): C 175.742 175.742 176.029 -0.287 RESID 25 (V): CA 61.384 61.384 62.982 -1.598 RESID 25 (V): CB 32.971 32.971 32.202 0.769 RESID 25 (V): H 8.579 8.579 8.165 0.414 RESID 26 (R): N 127.876 127.876 126.867 1.009 RESID 26 (R): HA 4.582 4.582 4.478 0.104 RESID 26 (R): C 173.144 173.144 174.884 -1.740 RESID 26 (R): CA 54.861 54.861 54.768 0.093 RESID 26 (R): CB 34.589 34.589 31.974 2.615 RESID 26 (R): H 8.856 8.856 7.947 0.909 RESID 27 (W): N 121.571 121.571 122.244 -0.673 RESID 27 (W): HA 5.986 5.986 5.197 0.789 RESID 27 (W): C 175.932 175.932 175.728 0.204 RESID 27 (W): CA 55.504 55.504 56.114 -0.610 RESID 27 (W): CB 32.584 32.584 31.209 1.375 RESID 27 (W): H 8.858 8.858 8.711 0.147 RESID 28 (Y): N 118.451 118.451 123.205 -4.754 RESID 28 (Y): HA 5.332 5.332 4.760 0.572 RESID 28 (Y): C 175.108 175.108 174.918 0.190 RESID 28 (Y): CA 55.924 55.924 56.878 -0.954 RESID 28 (Y): CB 43.194 43.194 41.689 1.505 RESID 28 (Y): H 9.605 9.605 8.943 0.662 RESID 29 (K): N 120.638 120.638 120.323 0.315 RESID 29 (K): HA 4.790 4.790 4.520 0.270 RESID 29 (K): C 176.565 176.565 176.014 0.551 RESID 29 (K): CA 54.496 54.496 55.123 -0.627 RESID 29 (K): CB 35.345 35.345 34.514 0.831 RESID 29 (K): H 9.055 9.055 8.637 0.418 RESID 30 (D): N 131.009 131.009 128.517 2.492 RESID 30 (D): HA 4.446 4.446 4.279 0.167 RESID 30 (D): C 176.344 176.344 176.160 0.184 RESID 30 (D): CA 55.846 55.846 55.716 0.130 RESID 30 (D): CB 40.289 40.289 39.784 0.505 RESID 30 (D): H 10.006 10.006 8.816 1.190 RESID 31 (G): N 102.658 102.658 104.195 -1.537 RESID 31 (G): C 173.809 173.809 173.693 0.116 RESID 31 (G): CA 45.127 45.127 44.993 0.134 RESID 31 (G): H 8.903 8.903 8.673 0.230 RESID 32 (E): N 121.796 121.796 122.632 -0.836 RESID 32 (E): HA 4.742 4.742 4.770 -0.028 RESID 32 (E): C 175.789 175.789 175.886 -0.097 RESID 32 (E): CA 54.496 54.496 54.425 0.071 RESID 32 (E): CB 31.161 31.161 31.410 -0.249 RESID 32 (E): H 8.152 8.152 8.014 0.138 RESID 33 (R): N 126.589 126.589 126.176 0.413 RESID 33 (R): HA 3.927 3.927 4.276 -0.349 RESID 33 (R): C 176.296 176.296 175.388 0.908 RESID 33 (R): CA 56.344 56.344 56.204 0.140 RESID 33 (R): CB 29.803 29.803 30.150 -0.347 RESID 33 (R): H 8.928 8.928 8.703 0.225 RESID 34 (L): N 127.490 127.490 123.111 4.379 RESID 34 (L): HA 4.597 4.597 4.541 0.056 RESID 34 (L): C 175.361 175.361 176.174 -0.813 RESID 34 (L): CA 53.656 53.656 54.242 -0.586 RESID 34 (L): CB 44.501 44.501 42.908 1.593 RESID 34 (L): H 8.668 8.668 8.313 0.355 RESID 35 (A): N 124.016 124.016 124.319 -0.303 RESID 35 (A): HA 4.549 4.549 4.605 -0.056 RESID 35 (A): C 175.757 175.757 176.249 -0.492 RESID 35 (A): CA 50.039 50.039 50.315 -0.276 RESID 35 (A): CB 21.822 21.822 20.386 1.436 RESID 35 (A): H 8.177 8.177 8.079 0.098 RESID 36 (S): N 114.574 114.574 116.259 -1.685 RESID 36 (S): HA 4.440 4.440 4.353 0.087 RESID 36 (S): C 174.005 174.005 174.332 -0.327 RESID 36 (S): CA 57.610 57.610 58.189 -0.579 RESID 36 (S): CB 62.056 62.056 63.364 -1.308 RESID 36 (S): H 8.444 8.444 8.405 0.038 RESID 37 (Q): N 126.057 126.057 126.755 -0.698 RESID 37 (Q): HA 4.452 4.452 4.470 -0.018 RESID 37 (Q): C 175.599 175.599 176.866 -1.267 RESID 37 (Q): CA 55.433 55.433 54.143 1.290 RESID 37 (Q): CB 29.970 29.970 31.084 -1.114 RESID 37 (Q): H 8.477 8.477 7.917 0.560 RESID 39 (R): HA 4.228 4.228 4.320 -0.092 RESID 39 (R): C 174.776 174.776 175.840 -1.064 RESID 39 (R): CA 57.143 57.143 57.291 -0.148 RESID 39 (R): CB 30.504 30.504 30.754 -0.250 RESID 40 (V): N 119.931 119.931 121.087 -1.156 RESID 40 (V): HA 4.602 4.602 4.504 0.098 RESID 40 (V): C 174.854 174.854 175.237 -0.383 RESID 40 (V): CA 61.663 61.663 61.078 0.585 RESID 40 (V): CB 32.800 32.800 29.583 3.217 RESID 40 (V): H 7.662 7.662 7.722 -0.060 RESID 41 (Q): N 125.689 125.689 126.598 -0.909 RESID 41 (Q): HA 4.531 4.531 4.412 0.119 RESID 41 (Q): C 173.952 173.952 174.805 -0.853 RESID 41 (Q): CA 53.656 53.656 54.928 -1.272 RESID 41 (Q): CB 31.817 31.817 28.343 3.474 RESID 41 (Q): H 8.937 8.937 8.492 0.445 RESID 42 (L): N 123.562 123.562 126.619 -3.057 RESID 42 (L): HA 4.984 4.984 5.039 -0.055 RESID 42 (L): C 176.565 176.565 176.644 -0.079 RESID 42 (L): CA 52.931 52.931 53.831 -0.900 RESID 42 (L): CB 42.474 42.474 43.410 -0.936 RESID 42 (L): H 8.231 8.231 8.256 -0.025 RESID 43 (E): N 124.016 124.016 120.845 3.171 RESID 43 (E): HA 4.656 4.656 4.556 0.100 RESID 43 (E): C 175.346 175.346 174.387 0.959 RESID 43 (E): CA 54.723 54.723 55.076 -0.353 RESID 43 (E): CB 32.841 32.841 33.677 -0.836 RESID 43 (E): H 9.309 9.309 8.458 0.851 RESID 44 (Q): N 125.220 125.220 125.623 -0.403 RESID 44 (Q): HA 4.928 4.928 4.979 -0.051 RESID 44 (Q): C 174.332 174.332 174.917 -0.585 RESID 44 (Q): CA 54.832 54.832 54.891 -0.059 RESID 44 (Q): CB 30.726 30.726 29.698 1.028 RESID 44 (Q): H 8.825 8.825 8.691 0.134 RESID 45 (A): N 129.999 129.999 127.493 2.506 RESID 45 (A): HA 4.672 4.672 4.608 0.064 RESID 45 (A): C 177.056 177.056 177.098 -0.042 RESID 45 (A): CA 50.716 50.716 51.548 -0.832 RESID 45 (A): CB 18.798 18.798 20.630 -1.832 RESID 45 (A): H 8.636 8.636 8.952 -0.316 RESID 46 (G): CA 46.885 46.885 46.069 0.816 RESID 47 (A): HA 4.183 4.183 4.153 0.030 RESID 47 (A): C 176.586 176.586 176.286 0.300 RESID 47 (A): CA 53.068 53.068 52.896 0.172 RESID 47 (A): CB 18.714 18.714 19.603 -0.889 RESID 48 (R): N 119.282 119.282 118.204 1.078 RESID 48 (R): HA 4.635 4.635 5.122 -0.487 RESID 48 (R): C 174.348 174.348 174.146 0.202 RESID 48 (R): CA 55.672 55.672 54.761 0.911 RESID 48 (R): CB 31.413 31.413 31.958 -0.545 RESID 48 (R): H 7.725 7.725 7.788 -0.063 RESID 49 (Q): N 125.499 125.499 125.639 -0.140 RESID 49 (Q): HA 4.961 4.961 5.099 -0.138 RESID 49 (Q): C 174.427 174.427 175.020 -0.593 RESID 49 (Q): CA 53.404 53.404 54.291 -0.887 RESID 49 (Q): CB 30.133 30.133 31.192 -1.059 RESID 49 (Q): H 9.086 9.086 8.309 0.777 RESID 50 (V): N 121.957 121.957 125.561 -3.604 RESID 50 (V): HA 5.185 5.185 5.043 0.141 RESID 50 (V): C 173.714 173.714 174.275 -0.561 RESID 50 (V): CA 60.314 60.314 61.023 -0.709 RESID 50 (V): CB 36.154 36.154 33.611 2.543 RESID 50 (V): H 8.687 8.687 8.934 -0.247 RESID 51 (L): N 129.580 129.580 129.063 0.517 RESID 51 (L): HA 4.389 4.389 4.356 0.033 RESID 51 (L): C 174.427 174.427 174.152 0.275 RESID 51 (L): CA 53.536 53.536 52.962 0.574 RESID 51 (L): CB 42.056 42.056 42.344 -0.288 RESID 51 (L): H 8.380 8.380 8.137 0.243 RESID 52 (R): N 125.706 125.706 127.474 -1.768 RESID 52 (R): HA 5.255 5.255 5.161 0.094 RESID 52 (R): C 174.981 174.981 174.968 0.013 RESID 52 (R): CA 53.992 53.992 54.416 -0.424 RESID 52 (R): CB 33.497 33.497 31.846 1.651 RESID 52 (R): H 8.956 8.956 8.136 0.820 RESID 53 (V): N 123.212 123.212 124.714 -1.502 RESID 53 (V): HA 4.619 4.619 4.279 0.340 RESID 53 (V): C 175.124 175.124 174.978 0.146 RESID 53 (V): CA 61.092 61.092 61.615 -0.523 RESID 53 (V): CB 34.527 34.527 32.580 1.947 RESID 53 (V): H 8.511 8.511 8.628 -0.117 RESID 54 (Q): N 126.653 126.653 129.051 -2.398 RESID 54 (Q): HA 4.518 4.518 4.244 0.274 RESID 54 (Q): C 176.296 176.296 175.835 0.461 RESID 54 (Q): CA 55.022 55.022 56.056 -1.034 RESID 54 (Q): CB 29.749 29.749 28.800 0.949 RESID 54 (Q): H 8.509 8.509 8.052 0.457 RESID 55 (G): N 114.559 114.559 112.293 2.266 RESID 55 (G): C 174.585 174.585 173.420 1.165 RESID 55 (G): CA 47.319 47.319 44.891 2.429 RESID 55 (G): H 8.420 8.420 8.277 0.143 RESID 56 (A): N 122.793 122.793 124.450 -1.657 RESID 56 (A): HA 4.088 4.088 4.476 -0.388 RESID 56 (A): C 177.120 177.120 176.073 1.047 RESID 56 (A): CA 53.051 53.051 51.712 1.339 RESID 56 (A): CB 18.051 18.051 19.121 -1.070 RESID 56 (A): H 8.977 8.977 8.233 0.744 RESID 57 (R): N 122.118 122.118 125.461 -3.343 RESID 57 (R): HA 4.751 4.751 4.689 0.062 RESID 57 (R): C 177.231 177.231 176.870 0.361 RESID 57 (R): CA 53.236 53.236 57.177 -3.941 RESID 57 (R): CB 33.526 33.526 31.759 1.767 RESID 57 (R): H 9.709 9.709 9.079 0.630 RESID 59 (G): C 174.202 174.202 175.298 -1.096 RESID 59 (G): CA 45.899 45.899 46.526 -0.627 RESID 60 (D): N 116.489 116.489 120.169 -3.680 RESID 60 (D): HA 4.671 4.671 4.600 0.071 RESID 60 (D): C 176.692 176.692 175.460 1.232 RESID 60 (D): CA 54.854 54.854 55.277 -0.423 RESID 60 (D): CB 41.130 41.130 40.888 0.242 RESID 60 (D): H 8.300 8.300 8.169 0.131 RESID 61 (A): N 122.793 122.793 122.066 0.727 RESID 61 (A): HA 4.105 4.105 4.422 -0.317 RESID 61 (A): C 176.581 176.581 176.527 0.054 RESID 61 (A): CA 52.732 52.732 52.404 0.328 RESID 61 (A): CB 19.806 19.806 19.628 0.178 RESID 61 (A): H 7.551 7.551 7.452 0.099 RESID 62 (G): N 108.029 108.029 111.769 -3.740 RESID 62 (G): C 171.274 171.274 172.543 -1.269 RESID 62 (G): CA 44.826 44.826 45.392 -0.566 RESID 62 (G): H 8.720 8.720 8.469 0.251 RESID 63 (E): N 122.343 122.343 120.949 1.394 RESID 63 (E): HA 5.134 5.134 5.418 -0.284 RESID 63 (E): C 175.900 175.900 176.418 -0.518 RESID 63 (E): CA 55.309 55.309 55.278 0.031 RESID 63 (E): CB 31.183 31.183 30.074 1.109 RESID 63 (E): H 9.038 9.038 8.525 0.513 RESID 64 (Y): N 128.776 128.776 124.342 4.434 RESID 64 (Y): HA 5.769 5.769 5.113 0.656 RESID 64 (Y): C 174.157 174.157 175.871 -1.714 RESID 64 (Y): CA 56.596 56.596 57.877 -1.281 RESID 64 (Y): CB 40.857 40.857 40.869 -0.012 RESID 64 (Y): H 9.984 9.984 8.978 1.006 RESID 65 (L): N 125.560 125.560 122.932 2.628 RESID 65 (L): HA 5.360 5.360 5.098 0.262 RESID 65 (L): C 174.617 174.617 175.622 -1.005 RESID 65 (L): CA 53.294 53.294 54.155 -0.861 RESID 65 (L): CB 46.296 46.296 44.571 1.725 RESID 65 (L): H 9.385 9.385 8.535 0.850 RESID 66 (C): N 127.135 127.135 128.777 -1.642 RESID 66 (C): HA 3.994 3.994 4.169 -0.175 RESID 66 (C): C 172.383 172.383 173.791 -1.408 RESID 66 (C): CA 57.828 57.828 57.048 0.780 RESID 66 (C): CB 26.535 26.535 26.968 -0.433 RESID 66 (C): H 9.102 9.102 8.938 0.164 RESID 67 (D): N 129.420 129.420 129.681 -0.261 RESID 67 (D): HA 4.953 4.953 4.686 0.267 RESID 67 (D): C 173.128 173.128 175.029 -1.901 RESID 67 (D): CA 53.459 53.459 53.486 -0.027 RESID 67 (D): CB 44.249 44.249 41.706 2.542 RESID 67 (D): H 9.296 9.296 8.433 0.863 RESID 68 (A): N 129.162 129.162 128.928 0.234 RESID 68 (A): HA 5.054 5.054 4.599 0.455 RESID 68 (A): C 175.108 175.108 177.140 -2.032 RESID 68 (A): CA 49.404 49.404 49.679 -0.275 RESID 68 (A): CB 21.402 21.402 18.746 2.656 RESID 68 (A): H 8.179 8.179 7.668 0.511 RESID 69 (P): HA 4.165 4.165 4.133 0.032 RESID 69 (P): C 177.840 177.840 177.091 0.749 RESID 69 (P): CA 65.906 65.906 65.097 0.809 RESID 69 (P): CB 31.744 31.744 31.937 -0.193 RESID 70 (Q): N 113.851 113.851 113.614 0.237 RESID 70 (Q): HA 4.363 4.363 4.483 -0.120 RESID 70 (Q): C 174.744 174.744 175.401 -0.657 RESID 70 (Q): CA 55.239 55.239 55.655 -0.416 RESID 70 (Q): CB 29.355 29.355 29.471 -0.116 RESID 70 (Q): H 9.053 9.053 8.243 0.810 RESID 71 (D): N 118.081 118.081 120.772 -2.691 RESID 71 (D): HA 4.824 4.824 4.702 0.121 RESID 71 (D): C 173.017 173.017 174.595 -1.578 RESID 71 (D): CA 53.992 53.992 54.611 -0.619 RESID 71 (D): CB 44.449 44.449 41.881 2.568 RESID 71 (D): H 7.336 7.336 7.647 -0.311 RESID 72 (S): N 114.356 114.356 116.594 -2.238 RESID 72 (S): HA 5.209 5.209 4.640 0.569 RESID 72 (S): C 174.189 174.189 174.554 -0.365 RESID 72 (S): CA 57.604 57.604 59.017 -1.413 RESID 72 (S): CB 64.697 64.697 63.497 1.200 RESID 72 (S): H 8.161 8.161 8.272 -0.111 RESID 73 (R): N 122.793 122.793 127.924 -5.131 RESID 73 (R): HA 4.696 4.696 4.667 0.029 RESID 73 (R): C 173.460 173.460 174.517 -1.057 RESID 73 (R): CA 53.404 53.404 54.507 -1.103 RESID 73 (R): CB 33.600 33.600 33.787 -0.187 RESID 73 (R): H 8.592 8.592 8.399 0.193 RESID 74 (I): N 122.343 122.343 121.778 0.565 RESID 74 (I): HA 5.154 5.154 4.685 0.469 RESID 74 (I): C 175.266 175.266 175.498 -0.232 RESID 74 (I): CA 59.620 59.620 60.355 -0.735 RESID 74 (I): CB 40.889 40.889 39.178 1.711 RESID 74 (I): H 8.262 8.262 8.578 -0.316 RESID 75 (F): N 126.428 126.428 125.755 0.673 RESID 75 (F): HA 5.524 5.524 5.196 0.328 RESID 75 (F): C 174.680 174.680 175.561 -0.881 RESID 75 (F): CA 55.570 55.570 56.382 -0.812 RESID 75 (F): CB 42.186 42.186 40.360 1.826 RESID 75 (F): H 9.932 9.932 9.144 0.788 RESID 76 (L): N 126.068 126.068 127.029 -0.961 RESID 76 (L): HA 5.124 5.124 4.434 0.690 RESID 76 (L): C 176.138 176.138 175.696 0.442 RESID 76 (L): CA 53.799 53.799 54.770 -0.971 RESID 76 (L): CB 41.851 41.851 41.517 0.334 RESID 76 (L): H 9.091 9.091 8.918 0.173 RESID 77 (V): N 129.130 129.130 125.624 3.506 RESID 77 (V): HA 5.109 5.109 5.004 0.105 RESID 77 (V): C 176.597 176.597 175.385 1.212 RESID 77 (V): CA 61.384 61.384 61.162 0.222 RESID 77 (V): CB 33.846 33.846 32.154 1.692 RESID 77 (V): H 9.408 9.408 8.071 1.337 RESID 78 (S): N 124.016 124.016 122.891 1.125 RESID 78 (S): HA 4.908 4.908 4.820 0.088 RESID 78 (S): C 172.431 172.431 173.052 -0.621 RESID 78 (S): CA 56.344 56.344 56.056 0.288 RESID 78 (S): CB 65.164 65.164 64.581 0.584 RESID 78 (S): H 9.125 9.125 8.201 0.924 RESID 79 (V): N 124.402 124.402 129.062 -4.660 RESID 79 (V): HA 4.535 4.535 4.194 0.341 RESID 79 (V): C 174.744 174.744 175.401 -0.657 RESID 79 (V): CA 61.028 61.028 62.787 -1.759 RESID 79 (V): CB 32.741 32.741 31.202 1.539 RESID 79 (V): H 8.638 8.638 8.882 -0.244 RESID 80 (E): N 124.145 124.145 126.569 -2.424 RESID 80 (E): HA 4.561 4.561 4.646 -0.085 RESID 80 (E): C 174.839 174.839 175.290 -0.451 RESID 80 (E): CA 54.664 54.664 53.593 1.071 RESID 80 (E): CB 32.237 32.237 32.733 -0.496 RESID 80 (E): H 8.281 8.281 8.616 -0.335 RESID 81 (E): N 123.244 123.244 118.273 4.971 RESID 81 (E): HA 4.439 4.439 4.073 0.366 RESID 81 (E): C 173.841 173.841 174.567 -0.726 RESID 81 (E): CA 54.611 54.611 55.738 -1.127 RESID 81 (E): CB 29.046 29.046 29.651 -0.605 RESID 81 (E): H 8.656 8.656 8.858 -0.202 N HA C CA CB H RESID 3 (R): -0.695 0.586 0.799 -0.208 -0.156 0.561 RESID 4 (V): -0.496 -0.004 -0.494 0.733 0.311 0.296 RESID 5 (R): 1.895 0.039 0.611 -0.452 -1.004 0.073 RESID 6 (S): 0.600 -0.035 0.933 -0.123 -0.367 -0.185 RESID 7 (T): 4.793 -0.781 -0.178 1.863 -0.404 -0.218 RESID 8 (P): ----- -0.533 1.162 0.117 0.980 ----- RESID 9 (G): 1.334 ----- 0.193 -0.021 ----- 1.141 RESID 10 (G): -0.710 ----- -0.632 -0.026 ----- 0.306 RESID 11 (D): 0.725 0.597 1.436 0.614 -2.220 0.302 RESID 12 (L): 4.692 -0.283 0.576 -0.520 -0.658 0.669 RESID 13 (E): -1.160 0.153 -1.722 0.485 0.910 -0.095 RESID 14 (L): -2.418 -0.471 -1.227 -0.960 -1.174 0.419 RESID 15 (V): -3.661 0.060 -0.828 0.069 0.971 -0.395 RESID 16 (V): 1.489 -0.338 -1.744 -0.253 2.020 0.977 RESID 17 (H): 4.920 -0.295 0.776 0.546 0.585 0.042 RESID 18 (L): 6.694 -0.165 0.555 -0.299 0.462 1.331 RESID 19 (S): 0.158 -0.217 0.304 0.758 0.280 0.883 RESID 20 (G): -1.335 ----- -0.967 1.945 ----- -0.303 RESID 21 (P): ----- -0.231 -1.227 0.814 -1.436 ----- RESID 22 (G): 1.010 ----- -1.972 -1.635 ----- -0.468 RESID 23 (G): 0.423 ----- -2.645 -1.075 ----- -0.318 RESID 24 (P): ----- -0.128 -0.936 -0.749 2.373 ----- RESID 25 (V): -3.055 0.741 -0.287 -1.598 0.769 0.414 RESID 26 (R): 1.009 0.104 -1.740 0.093 2.615 0.909 RESID 27 (W): -0.673 0.789 0.204 -0.610 1.375 0.147 RESID 28 (Y): -4.754 0.572 0.190 -0.954 1.505 0.662 RESID 29 (K): 0.315 0.270 0.551 -0.627 0.831 0.418 RESID 30 (D): 2.492 0.167 0.184 0.130 0.505 1.190 RESID 31 (G): -1.537 ----- 0.116 0.134 ----- 0.230 RESID 32 (E): -0.836 -0.028 -0.097 0.071 -0.249 0.138 RESID 33 (R): 0.413 -0.349 0.908 0.140 -0.347 0.225 RESID 34 (L): 4.379 0.056 -0.813 -0.586 1.593 0.355 RESID 35 (A): -0.303 -0.056 -0.492 -0.276 1.436 0.098 RESID 36 (S): -1.685 0.087 -0.327 -0.579 -1.308 0.038 RESID 37 (Q): -0.698 -0.018 -1.267 1.290 -1.114 0.560 RESID 39 (R): ----- -0.092 -1.064 -0.148 -0.250 ----- RESID 40 (V): -1.156 0.098 -0.383 0.585 3.217 -0.060 RESID 41 (Q): -0.909 0.119 -0.853 -1.272 3.474 0.445 RESID 42 (L): -3.057 -0.055 -0.079 -0.900 -0.936 -0.025 RESID 43 (E): 3.171 0.100 0.959 -0.353 -0.836 0.851 RESID 44 (Q): -0.403 -0.051 -0.585 -0.059 1.028 0.134 RESID 45 (A): 2.506 0.064 -0.042 -0.832 -1.832 -0.316 RESID 46 (G): ----- ----- ----- 0.816 ----- ----- RESID 47 (A): ----- 0.030 0.300 0.172 -0.889 ----- RESID 48 (R): 1.078 -0.487 0.202 0.911 -0.545 -0.063 RESID 49 (Q): -0.140 -0.138 -0.593 -0.887 -1.059 0.777 RESID 50 (V): -3.604 0.141 -0.561 -0.709 2.543 -0.247 RESID 51 (L): 0.517 0.033 0.275 0.574 -0.288 0.243 RESID 52 (R): -1.768 0.094 0.013 -0.424 1.651 0.820 RESID 53 (V): -1.502 0.340 0.146 -0.523 1.947 -0.117 RESID 54 (Q): -2.398 0.274 0.461 -1.034 0.949 0.457 RESID 55 (G): 2.266 ----- 1.165 2.429 ----- 0.143 RESID 56 (A): -1.657 -0.388 1.047 1.339 -1.070 0.744 RESID 57 (R): -3.343 0.062 0.361 -3.941 1.767 0.630 RESID 59 (G): ----- ----- -1.096 -0.627 ----- ----- RESID 60 (D): -3.680 0.071 1.232 -0.423 0.242 0.131 RESID 61 (A): 0.727 -0.317 0.054 0.328 0.178 0.099 RESID 62 (G): -3.740 ----- -1.269 -0.566 ----- 0.251 RESID 63 (E): 1.394 -0.284 -0.518 0.031 1.109 0.513 RESID 64 (Y): 4.434 0.656 -1.714 -1.281 -0.012 1.006 RESID 65 (L): 2.628 0.262 -1.005 -0.861 1.725 0.850 RESID 66 (C): -1.642 -0.175 -1.408 0.780 -0.433 0.164 RESID 67 (D): -0.261 0.267 -1.901 -0.027 2.542 0.863 RESID 68 (A): 0.234 0.455 -2.032 -0.275 2.656 0.511 RESID 69 (P): ----- 0.032 0.749 0.809 -0.193 ----- RESID 70 (Q): 0.237 -0.120 -0.657 -0.416 -0.116 0.810 RESID 71 (D): -2.691 0.121 -1.578 -0.619 2.568 -0.311 RESID 72 (S): -2.238 0.569 -0.365 -1.413 1.200 -0.111 RESID 73 (R): -5.131 0.029 -1.057 -1.103 -0.187 0.193 RESID 74 (I): 0.565 0.469 -0.232 -0.735 1.711 -0.316 RESID 75 (F): 0.673 0.328 -0.881 -0.812 1.826 0.788 RESID 76 (L): -0.961 0.690 0.442 -0.971 0.334 0.173 RESID 77 (V): 3.506 0.105 1.212 0.222 1.692 1.337 RESID 78 (S): 1.125 0.088 -0.621 0.288 0.584 0.924 RESID 79 (V): -4.660 0.341 -0.657 -1.759 1.539 -0.244 RESID 80 (E): -2.424 -0.085 -0.451 1.071 -0.496 -0.335 RESID 81 (E): 4.971 0.366 -0.726 -1.127 -0.605 -0.202 DATA CS_STAT_INFO N RMS: 2.539 ppm Count: 70 Average Difference: 0.052 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 87 Average Difference: -0.075 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 77 Average Difference: 0.313 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 78 Average Difference: 0.201 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 1.424 ppm Count: 68 Average Difference: -0.565 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 70 Average Difference: -0.314 +/- 0.460 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 121.203 0.079 RESID 2 (T): HA 4.463 4.463 4.231 0.232 RESID 2 (T): C 173.255 173.255 173.357 -0.102 RESID 2 (T): CA 62.056 62.056 62.134 -0.078 RESID 2 (T): CB 70.955 70.955 68.088 2.867 RESID 2 (T): H 8.319 8.319 8.392 -0.073 RESID 3 (R): N 127.535 127.535 126.376 1.159 RESID 3 (R): HA 5.083 5.083 4.411 0.672 RESID 3 (R): C 175.694 175.694 175.495 0.199 RESID 3 (R): CA 55.236 55.236 55.445 -0.209 RESID 3 (R): CB 30.776 30.776 31.725 -0.949 RESID 3 (R): H 8.958 8.958 8.163 0.795 RESID 4 (V): N 125.495 125.495 122.357 3.138 RESID 4 (V): HA 4.332 4.332 4.365 -0.033 RESID 4 (V): C 173.365 173.365 174.398 -1.033 RESID 4 (V): CA 61.473 61.473 60.955 0.518 RESID 4 (V): CB 35.854 35.854 35.365 0.489 RESID 4 (V): H 8.812 8.812 8.104 0.708 RESID 5 (R): N 127.554 127.554 127.555 -0.001 RESID 5 (R): HA 5.175 5.175 4.702 0.473 RESID 5 (R): C 175.694 175.694 175.046 0.648 RESID 5 (R): CA 54.373 54.373 55.584 -1.211 RESID 5 (R): CB 31.679 31.679 31.690 -0.011 RESID 5 (R): H 8.712 8.712 8.627 0.085 RESID 6 (S): N 120.281 120.281 121.425 -1.144 RESID 6 (S): HA 4.762 4.762 4.828 -0.066 RESID 6 (S): C 173.555 173.555 173.542 0.013 RESID 6 (S): CA 56.428 56.428 56.911 -0.483 RESID 6 (S): CB 65.450 65.450 65.511 -0.061 RESID 6 (S): H 8.669 8.669 8.735 -0.066 RESID 7 (T): N 117.885 117.885 114.238 3.647 RESID 7 (T): HA 4.847 4.847 5.002 -0.155 RESID 7 (T): C 172.748 172.748 173.943 -1.195 RESID 7 (T): CA 59.436 59.436 58.934 0.502 RESID 7 (T): CB 69.938 69.938 68.926 1.012 RESID 7 (T): H 8.362 8.362 8.487 -0.125 RESID 8 (P): HA 4.060 4.060 4.859 -0.799 RESID 8 (P): C 177.966 177.966 176.060 1.906 RESID 8 (P): CA 63.484 63.484 62.561 0.923 RESID 8 (P): CB 30.986 30.986 30.300 0.686 RESID 9 (G): N 114.800 114.800 105.942 8.858 RESID 9 (G): C 174.870 174.870 174.019 0.851 RESID 9 (G): CA 45.147 45.147 45.355 -0.208 RESID 9 (G): H 9.824 9.824 7.655 2.169 RESID 10 (G): N 109.721 109.721 108.183 1.538 RESID 10 (G): C 171.924 171.924 172.087 -0.163 RESID 10 (G): CA 43.913 43.913 45.338 -1.425 RESID 10 (G): H 8.172 8.172 7.422 0.750 RESID 11 (D): N 119.275 119.275 119.691 -0.416 RESID 11 (D): HA 5.316 5.316 4.744 0.572 RESID 11 (D): C 176.185 176.185 175.712 0.473 RESID 11 (D): CA 53.404 53.404 53.755 -0.351 RESID 11 (D): CB 41.309 41.309 41.813 -0.504 RESID 11 (D): H 8.442 8.442 8.364 0.078 RESID 12 (L): N 125.431 125.431 123.259 2.172 RESID 12 (L): HA 4.426 4.426 4.325 0.101 RESID 12 (L): C 174.934 174.934 175.347 -0.413 RESID 12 (L): CA 53.697 53.697 54.513 -0.816 RESID 12 (L): CB 44.170 44.170 42.570 1.600 RESID 12 (L): H 8.889 8.889 8.172 0.717 RESID 13 (E): N 126.203 126.203 128.406 -2.203 RESID 13 (E): HA 4.901 4.901 5.113 -0.212 RESID 13 (E): C 173.555 173.555 175.525 -1.970 RESID 13 (E): CA 55.168 55.168 54.288 0.880 RESID 13 (E): CB 32.489 32.489 30.949 1.540 RESID 13 (E): H 8.469 8.469 8.479 -0.010 RESID 14 (L): N 127.480 127.480 129.501 -2.021 RESID 14 (L): HA 4.222 4.222 4.587 -0.365 RESID 14 (L): C 174.221 174.221 175.783 -1.562 RESID 14 (L): CA 52.900 52.900 54.001 -1.101 RESID 14 (L): CB 40.861 40.861 42.113 -1.252 RESID 14 (L): H 9.082 9.082 8.543 0.539 RESID 15 (V): N 122.038 122.038 126.756 -4.718 RESID 15 (V): HA 4.761 4.761 4.338 0.423 RESID 15 (V): C 175.330 175.330 175.696 -0.366 RESID 15 (V): CA 61.468 61.468 62.076 -0.608 RESID 15 (V): CB 33.749 33.749 32.019 1.730 RESID 15 (V): H 8.105 8.105 8.494 -0.389 RESID 16 (V): N 127.741 127.741 125.993 1.748 RESID 16 (V): HA 4.285 4.285 4.534 -0.249 RESID 16 (V): C 173.555 173.555 176.032 -2.477 RESID 16 (V): CA 61.020 61.020 60.809 0.211 RESID 16 (V): CB 35.604 35.604 33.801 1.802 RESID 16 (V): H 9.335 9.335 8.445 0.890 RESID 17 (H): N 126.695 126.695 121.574 5.121 RESID 17 (H): HA 5.023 5.023 4.703 0.320 RESID 17 (H): C 175.710 175.710 175.073 0.637 RESID 17 (H): CA 55.225 55.225 55.495 -0.270 RESID 17 (H): CB 30.418 30.418 29.856 0.562 RESID 17 (H): H 8.710 8.710 8.676 0.034 RESID 18 (L): N 124.981 124.981 123.453 1.528 RESID 18 (L): HA 4.311 4.311 4.234 0.077 RESID 18 (L): C 177.357 177.357 176.683 0.674 RESID 18 (L): CA 54.162 54.162 55.148 -0.986 RESID 18 (L): CB 43.005 43.005 41.317 1.688 RESID 18 (L): H 8.941 8.941 8.028 0.913 RESID 19 (S): N 116.428 116.428 120.417 -3.989 RESID 19 (S): HA 4.280 4.280 4.354 -0.074 RESID 19 (S): C 174.348 174.348 174.728 -0.380 RESID 19 (S): CA 59.696 59.696 58.411 1.284 RESID 19 (S): CB 63.364 63.364 62.432 0.932 RESID 19 (S): H 9.513 9.513 8.279 1.234 RESID 20 (G): N 107.975 107.975 114.345 -6.370 RESID 20 (G): C 171.306 171.306 173.021 -1.715 RESID 20 (G): CA 44.193 44.193 43.412 0.781 RESID 20 (G): H 7.532 7.532 7.734 -0.202 RESID 21 (P): HA 4.363 4.363 4.433 -0.070 RESID 21 (P): C 177.141 177.141 176.907 0.234 RESID 21 (P): CA 63.096 63.096 62.606 0.490 RESID 21 (P): CB 32.105 32.105 31.352 0.753 RESID 22 (G): N 107.827 107.827 109.031 -1.204 RESID 22 (G): C 173.270 173.270 175.621 -2.351 RESID 22 (G): CA 45.013 45.013 45.276 -0.263 RESID 22 (G): H 8.264 8.264 8.146 0.118 RESID 23 (G): N 108.700 108.700 109.940 -1.240 RESID 23 (G): C 170.292 170.292 174.299 -4.007 RESID 23 (G): CA 43.573 43.573 45.674 -2.101 RESID 23 (G): H 7.797 7.797 8.759 -0.962 RESID 24 (P): HA 4.574 4.574 4.505 0.069 RESID 24 (P): C 175.331 175.331 175.939 -0.608 RESID 24 (P): CA 62.105 62.105 62.041 0.064 RESID 24 (P): CB 34.842 34.842 33.427 1.415 RESID 25 (V): N 121.565 121.565 118.979 2.586 RESID 25 (V): HA 4.662 4.662 3.923 0.739 RESID 25 (V): C 175.742 175.742 175.824 -0.082 RESID 25 (V): CA 61.384 61.384 61.954 -0.570 RESID 25 (V): CB 32.971 32.971 32.789 0.182 RESID 25 (V): H 8.579 8.579 8.164 0.415 RESID 26 (R): N 127.876 127.876 123.858 4.018 RESID 26 (R): HA 4.582 4.582 4.505 0.077 RESID 26 (R): C 173.144 173.144 174.512 -1.368 RESID 26 (R): CA 54.861 54.861 54.948 -0.087 RESID 26 (R): CB 34.589 34.589 32.810 1.779 RESID 26 (R): H 8.856 8.856 8.219 0.637 RESID 27 (W): N 121.571 121.571 118.136 3.435 RESID 27 (W): HA 5.986 5.986 5.343 0.643 RESID 27 (W): C 175.932 175.932 175.598 0.334 RESID 27 (W): CA 55.504 55.504 55.765 -0.261 RESID 27 (W): CB 32.584 32.584 32.907 -0.323 RESID 27 (W): H 8.858 8.858 8.441 0.417 RESID 28 (Y): N 118.451 118.451 121.607 -3.156 RESID 28 (Y): HA 5.332 5.332 4.860 0.472 RESID 28 (Y): C 175.108 175.108 174.160 0.948 RESID 28 (Y): CA 55.924 55.924 57.290 -1.366 RESID 28 (Y): CB 43.194 43.194 41.782 1.412 RESID 28 (Y): H 9.605 9.605 8.860 0.745 RESID 29 (K): N 120.638 120.638 123.278 -2.640 RESID 29 (K): HA 4.790 4.790 4.851 -0.061 RESID 29 (K): C 176.565 176.565 176.721 -0.156 RESID 29 (K): CA 54.496 54.496 53.725 0.770 RESID 29 (K): CB 35.345 35.345 34.752 0.593 RESID 29 (K): H 9.055 9.055 8.709 0.346 RESID 30 (D): N 131.009 131.009 127.325 3.684 RESID 30 (D): HA 4.446 4.446 4.296 0.150 RESID 30 (D): C 176.344 176.344 176.192 0.152 RESID 30 (D): CA 55.846 55.846 55.550 0.296 RESID 30 (D): CB 40.289 40.289 39.547 0.742 RESID 30 (D): H 10.006 10.006 9.239 0.767 RESID 31 (G): N 102.658 102.658 104.923 -2.265 RESID 31 (G): C 173.809 173.809 173.560 0.249 RESID 31 (G): CA 45.127 45.127 45.168 -0.041 RESID 31 (G): H 8.903 8.903 8.770 0.133 RESID 32 (E): N 121.796 121.796 120.796 1.000 RESID 32 (E): HA 4.742 4.742 4.776 -0.034 RESID 32 (E): C 175.789 175.789 175.307 0.482 RESID 32 (E): CA 54.496 54.496 54.444 0.051 RESID 32 (E): CB 31.161 31.161 31.971 -0.810 RESID 32 (E): H 8.152 8.152 7.912 0.240 RESID 33 (R): N 126.589 126.589 125.490 1.099 RESID 33 (R): HA 3.927 3.927 4.212 -0.285 RESID 33 (R): C 176.296 176.296 175.158 1.138 RESID 33 (R): CA 56.344 56.344 55.630 0.714 RESID 33 (R): CB 29.803 29.803 30.090 -0.287 RESID 33 (R): H 8.928 8.928 8.644 0.284 RESID 34 (L): N 127.490 127.490 123.286 4.204 RESID 34 (L): HA 4.597 4.597 4.473 0.124 RESID 34 (L): C 175.361 175.361 175.816 -0.455 RESID 34 (L): CA 53.656 53.656 53.875 -0.219 RESID 34 (L): CB 44.501 44.501 42.489 2.012 RESID 34 (L): H 8.668 8.668 7.944 0.724 RESID 35 (A): N 124.016 124.016 123.033 0.983 RESID 35 (A): HA 4.549 4.549 4.561 -0.012 RESID 35 (A): C 175.757 175.757 177.463 -1.706 RESID 35 (A): CA 50.039 50.039 51.085 -1.046 RESID 35 (A): CB 21.822 21.822 21.173 0.649 RESID 35 (A): H 8.177 8.177 8.089 0.088 RESID 36 (S): N 114.574 114.574 116.614 -2.040 RESID 36 (S): HA 4.440 4.440 4.438 0.002 RESID 36 (S): C 174.005 174.005 174.488 -0.483 RESID 36 (S): CA 57.610 57.610 58.395 -0.785 RESID 36 (S): CB 62.056 62.056 62.700 -0.644 RESID 36 (S): H 8.444 8.444 8.785 -0.341 RESID 37 (Q): N 126.057 126.057 120.965 5.092 RESID 37 (Q): HA 4.452 4.452 4.507 -0.055 RESID 37 (Q): C 175.599 175.599 176.667 -1.068 RESID 37 (Q): CA 55.433 55.433 54.970 0.463 RESID 37 (Q): CB 29.970 29.970 30.119 -0.149 RESID 37 (Q): H 8.477 8.477 7.371 1.106 RESID 39 (R): HA 4.228 4.228 4.092 0.136 RESID 39 (R): C 174.776 174.776 176.087 -1.311 RESID 39 (R): CA 57.143 57.143 57.814 -0.671 RESID 39 (R): CB 30.504 30.504 30.728 -0.224 RESID 40 (V): N 119.931 119.931 115.744 4.187 RESID 40 (V): HA 4.602 4.602 5.027 -0.425 RESID 40 (V): C 174.854 174.854 175.345 -0.491 RESID 40 (V): CA 61.663 61.663 60.421 1.242 RESID 40 (V): CB 32.800 32.800 34.232 -1.432 RESID 40 (V): H 7.662 7.662 7.295 0.367 RESID 41 (Q): N 125.689 125.689 124.778 0.911 RESID 41 (Q): HA 4.531 4.531 4.636 -0.105 RESID 41 (Q): C 173.952 173.952 174.155 -0.203 RESID 41 (Q): CA 53.656 53.656 54.169 -0.513 RESID 41 (Q): CB 31.817 31.817 31.875 -0.058 RESID 41 (Q): H 8.937 8.937 8.465 0.472 RESID 42 (L): N 123.562 123.562 123.838 -0.276 RESID 42 (L): HA 4.984 4.984 5.495 -0.511 RESID 42 (L): C 176.565 176.565 176.548 0.017 RESID 42 (L): CA 52.931 52.931 52.590 0.341 RESID 42 (L): CB 42.474 42.474 44.901 -2.427 RESID 42 (L): H 8.231 8.231 8.442 -0.211 RESID 43 (E): N 124.016 124.016 122.397 1.619 RESID 43 (E): HA 4.656 4.656 4.595 0.061 RESID 43 (E): C 175.346 175.346 175.387 -0.041 RESID 43 (E): CA 54.723 54.723 54.938 -0.215 RESID 43 (E): CB 32.841 32.841 32.133 0.709 RESID 43 (E): H 9.309 9.309 8.244 1.065 RESID 44 (Q): N 125.220 125.220 124.833 0.387 RESID 44 (Q): HA 4.928 4.928 4.861 0.067 RESID 44 (Q): C 174.332 174.332 175.000 -0.668 RESID 44 (Q): CA 54.832 54.832 55.069 -0.237 RESID 44 (Q): CB 30.726 30.726 29.370 1.356 RESID 44 (Q): H 8.825 8.825 8.784 0.041 RESID 45 (A): N 129.999 129.999 127.886 2.113 RESID 45 (A): HA 4.672 4.672 4.788 -0.116 RESID 45 (A): C 177.056 177.056 177.336 -0.280 RESID 45 (A): CA 50.716 50.716 50.825 -0.109 RESID 45 (A): CB 18.798 18.798 20.675 -1.877 RESID 45 (A): H 8.636 8.636 8.213 0.423 RESID 46 (G): CA 46.885 46.885 46.693 0.192 RESID 47 (A): HA 4.183 4.183 4.959 -0.776 RESID 47 (A): C 176.586 176.586 177.082 -0.496 RESID 47 (A): CA 53.068 53.068 52.078 0.990 RESID 47 (A): CB 18.714 18.714 19.944 -1.230 RESID 48 (R): N 119.282 119.282 122.321 -3.039 RESID 48 (R): HA 4.635 4.635 4.778 -0.143 RESID 48 (R): C 174.348 174.348 175.409 -1.061 RESID 48 (R): CA 55.672 55.672 55.266 0.406 RESID 48 (R): CB 31.413 31.413 30.098 1.315 RESID 48 (R): H 7.725 7.725 8.218 -0.493 RESID 49 (Q): N 125.499 125.499 125.008 0.491 RESID 49 (Q): HA 4.961 4.961 4.774 0.187 RESID 49 (Q): C 174.427 174.427 175.032 -0.605 RESID 49 (Q): CA 53.404 53.404 53.868 -0.464 RESID 49 (Q): CB 30.133 30.133 30.277 -0.144 RESID 49 (Q): H 9.086 9.086 7.976 1.110 RESID 50 (V): N 121.957 121.957 124.928 -2.971 RESID 50 (V): HA 5.185 5.185 4.889 0.296 RESID 50 (V): C 173.714 173.714 174.147 -0.433 RESID 50 (V): CA 60.314 60.314 60.682 -0.368 RESID 50 (V): CB 36.154 36.154 33.161 2.993 RESID 50 (V): H 8.687 8.687 8.200 0.487 RESID 51 (L): N 129.580 129.580 129.347 0.233 RESID 51 (L): HA 4.389 4.389 4.254 0.135 RESID 51 (L): C 174.427 174.427 174.529 -0.102 RESID 51 (L): CA 53.536 53.536 53.098 0.438 RESID 51 (L): CB 42.056 42.056 42.433 -0.377 RESID 51 (L): H 8.380 8.380 8.002 0.378 RESID 52 (R): N 125.706 125.706 126.139 -0.433 RESID 52 (R): HA 5.255 5.255 4.976 0.279 RESID 52 (R): C 174.981 174.981 174.891 0.090 RESID 52 (R): CA 53.992 53.992 54.313 -0.321 RESID 52 (R): CB 33.497 33.497 32.328 1.169 RESID 52 (R): H 8.956 8.956 8.240 0.716 RESID 53 (V): N 123.212 123.212 126.042 -2.830 RESID 53 (V): HA 4.619 4.619 4.151 0.468 RESID 53 (V): C 175.124 175.124 175.330 -0.206 RESID 53 (V): CA 61.092 61.092 61.784 -0.692 RESID 53 (V): CB 34.527 34.527 31.643 2.884 RESID 53 (V): H 8.511 8.511 8.375 0.136 RESID 54 (Q): N 126.653 126.653 128.864 -2.211 RESID 54 (Q): HA 4.518 4.518 4.260 0.258 RESID 54 (Q): C 176.296 176.296 176.285 0.011 RESID 54 (Q): CA 55.022 55.022 56.290 -1.268 RESID 54 (Q): CB 29.749 29.749 28.330 1.419 RESID 54 (Q): H 8.509 8.509 8.312 0.197 RESID 55 (G): N 114.559 114.559 111.919 2.640 RESID 55 (G): C 174.585 174.585 173.043 1.542 RESID 55 (G): CA 47.319 47.319 44.465 2.854 RESID 55 (G): H 8.420 8.420 8.578 -0.158 RESID 56 (A): N 122.793 122.793 122.135 0.658 RESID 56 (A): HA 4.088 4.088 4.620 -0.532 RESID 56 (A): C 177.120 177.120 175.641 1.479 RESID 56 (A): CA 53.051 53.051 52.450 0.600 RESID 56 (A): CB 18.051 18.051 19.301 -1.250 RESID 56 (A): H 8.977 8.977 7.726 1.251 RESID 57 (R): N 122.118 122.118 124.021 -1.903 RESID 57 (R): HA 4.751 4.751 4.440 0.311 RESID 57 (R): C 177.231 177.231 176.626 0.605 RESID 57 (R): CA 53.236 53.236 57.758 -4.522 RESID 57 (R): CB 33.526 33.526 31.420 2.106 RESID 57 (R): H 9.709 9.709 9.099 0.610 RESID 59 (G): C 174.202 174.202 173.884 0.318 RESID 59 (G): CA 45.899 45.899 44.670 1.229 RESID 60 (D): N 116.489 116.489 120.109 -3.620 RESID 60 (D): HA 4.671 4.671 4.773 -0.102 RESID 60 (D): C 176.692 176.692 175.565 1.127 RESID 60 (D): CA 54.854 54.854 54.724 0.130 RESID 60 (D): CB 41.130 41.130 41.237 -0.107 RESID 60 (D): H 8.300 8.300 8.346 -0.046 RESID 61 (A): N 122.793 122.793 121.442 1.351 RESID 61 (A): HA 4.105 4.105 4.587 -0.482 RESID 61 (A): C 176.581 176.581 176.816 -0.235 RESID 61 (A): CA 52.732 52.732 52.401 0.330 RESID 61 (A): CB 19.806 19.806 19.311 0.495 RESID 61 (A): H 7.551 7.551 7.792 -0.241 RESID 62 (G): N 108.029 108.029 111.998 -3.969 RESID 62 (G): C 171.274 171.274 172.207 -0.933 RESID 62 (G): CA 44.826 44.826 45.262 -0.436 RESID 62 (G): H 8.720 8.720 8.283 0.437 RESID 63 (E): N 122.343 122.343 121.036 1.307 RESID 63 (E): HA 5.134 5.134 5.344 -0.210 RESID 63 (E): C 175.900 175.900 176.144 -0.244 RESID 63 (E): CA 55.309 55.309 55.469 -0.160 RESID 63 (E): CB 31.183 31.183 29.494 1.690 RESID 63 (E): H 9.038 9.038 8.665 0.373 RESID 64 (Y): N 128.776 128.776 125.311 3.465 RESID 64 (Y): HA 5.769 5.769 5.190 0.579 RESID 64 (Y): C 174.157 174.157 175.963 -1.806 RESID 64 (Y): CA 56.596 56.596 57.516 -0.919 RESID 64 (Y): CB 40.857 40.857 39.339 1.518 RESID 64 (Y): H 9.984 9.984 8.960 1.024 RESID 65 (L): N 125.560 125.560 126.953 -1.393 RESID 65 (L): HA 5.360 5.360 5.029 0.331 RESID 65 (L): C 174.617 174.617 176.431 -1.814 RESID 65 (L): CA 53.294 53.294 53.618 -0.324 RESID 65 (L): CB 46.296 46.296 42.597 3.699 RESID 65 (L): H 9.385 9.385 8.910 0.475 RESID 66 (C): N 127.135 127.135 128.283 -1.148 RESID 66 (C): HA 3.994 3.994 4.160 -0.166 RESID 66 (C): C 172.383 172.383 174.200 -1.817 RESID 66 (C): CA 57.828 57.828 58.477 -0.649 RESID 66 (C): CB 26.535 26.535 25.934 0.601 RESID 66 (C): H 9.102 9.102 8.838 0.264 RESID 67 (D): N 129.420 129.420 126.302 3.118 RESID 67 (D): HA 4.953 4.953 4.632 0.321 RESID 67 (D): C 173.128 173.128 175.066 -1.938 RESID 67 (D): CA 53.459 53.459 53.480 -0.021 RESID 67 (D): CB 44.249 44.249 41.429 2.820 RESID 67 (D): H 9.296 9.296 7.967 1.329 RESID 68 (A): N 129.162 129.162 129.113 0.049 RESID 68 (A): HA 5.054 5.054 4.615 0.439 RESID 68 (A): C 175.108 175.108 176.412 -1.304 RESID 68 (A): CA 49.404 49.404 49.115 0.289 RESID 68 (A): CB 21.402 21.402 18.957 2.445 RESID 68 (A): H 8.179 8.179 7.672 0.507 RESID 69 (P): HA 4.165 4.165 4.285 -0.120 RESID 69 (P): C 177.840 177.840 176.496 1.344 RESID 69 (P): CA 65.906 65.906 63.877 2.029 RESID 69 (P): CB 31.744 31.744 32.255 -0.511 RESID 70 (Q): N 113.851 113.851 120.184 -6.333 RESID 70 (Q): HA 4.363 4.363 4.390 -0.027 RESID 70 (Q): C 174.744 174.744 174.825 -0.081 RESID 70 (Q): CA 55.239 55.239 55.007 0.232 RESID 70 (Q): CB 29.355 29.355 28.132 1.223 RESID 70 (Q): H 9.053 9.053 7.672 1.381 RESID 71 (D): N 118.081 118.081 123.350 -5.269 RESID 71 (D): HA 4.824 4.824 4.406 0.418 RESID 71 (D): C 173.017 173.017 174.983 -1.966 RESID 71 (D): CA 53.992 53.992 54.964 -0.972 RESID 71 (D): CB 44.449 44.449 41.452 2.997 RESID 71 (D): H 7.336 7.336 8.454 -1.118 RESID 72 (S): N 114.356 114.356 116.711 -2.355 RESID 72 (S): HA 5.209 5.209 4.586 0.623 RESID 72 (S): C 174.189 174.189 174.104 0.085 RESID 72 (S): CA 57.604 57.604 57.775 -0.171 RESID 72 (S): CB 64.697 64.697 64.305 0.392 RESID 72 (S): H 8.161 8.161 8.238 -0.077 RESID 73 (R): N 122.793 122.793 125.640 -2.847 RESID 73 (R): HA 4.696 4.696 4.691 0.005 RESID 73 (R): C 173.460 173.460 174.563 -1.103 RESID 73 (R): CA 53.404 53.404 54.965 -1.561 RESID 73 (R): CB 33.600 33.600 32.909 0.691 RESID 73 (R): H 8.592 8.592 8.553 0.039 RESID 74 (I): N 122.343 122.343 123.845 -1.502 RESID 74 (I): HA 5.154 5.154 4.538 0.616 RESID 74 (I): C 175.266 175.266 174.969 0.297 RESID 74 (I): CA 59.620 59.620 60.297 -0.677 RESID 74 (I): CB 40.889 40.889 39.891 0.998 RESID 74 (I): H 8.262 8.262 8.556 -0.294 RESID 75 (F): N 126.428 126.428 125.530 0.898 RESID 75 (F): HA 5.524 5.524 5.236 0.288 RESID 75 (F): C 174.680 174.680 175.557 -0.877 RESID 75 (F): CA 55.570 55.570 55.877 -0.307 RESID 75 (F): CB 42.186 42.186 40.149 2.037 RESID 75 (F): H 9.932 9.932 8.701 1.231 RESID 76 (L): N 126.068 126.068 126.840 -0.772 RESID 76 (L): HA 5.124 5.124 4.426 0.698 RESID 76 (L): C 176.138 176.138 175.801 0.337 RESID 76 (L): CA 53.799 53.799 54.877 -1.077 RESID 76 (L): CB 41.851 41.851 41.130 0.721 RESID 76 (L): H 9.091 9.091 8.891 0.200 RESID 77 (V): N 129.130 129.130 126.151 2.979 RESID 77 (V): HA 5.109 5.109 5.248 -0.139 RESID 77 (V): C 176.597 176.597 175.842 0.755 RESID 77 (V): CA 61.384 61.384 60.566 0.818 RESID 77 (V): CB 33.846 33.846 33.369 0.477 RESID 77 (V): H 9.408 9.408 8.338 1.070 RESID 78 (S): N 124.016 124.016 124.079 -0.063 RESID 78 (S): HA 4.908 4.908 4.838 0.070 RESID 78 (S): C 172.431 172.431 172.633 -0.202 RESID 78 (S): CA 56.344 56.344 57.502 -1.157 RESID 78 (S): CB 65.164 65.164 64.419 0.744 RESID 78 (S): H 9.125 9.125 8.223 0.902 RESID 79 (V): N 124.402 124.402 127.333 -2.931 RESID 79 (V): HA 4.535 4.535 4.736 -0.201 RESID 79 (V): C 174.744 174.744 175.918 -1.174 RESID 79 (V): CA 61.028 61.028 61.367 -0.339 RESID 79 (V): CB 32.741 32.741 31.220 1.521 RESID 79 (V): H 8.638 8.638 8.957 -0.319 RESID 80 (E): N 124.145 124.145 123.594 0.551 RESID 80 (E): HA 4.561 4.561 4.523 0.038 RESID 80 (E): C 174.839 174.839 176.502 -1.663 RESID 80 (E): CA 54.664 54.664 56.029 -1.365 RESID 80 (E): CB 32.237 32.237 30.810 1.427 RESID 80 (E): H 8.281 8.281 8.025 0.256 RESID 81 (E): N 123.244 123.244 123.224 0.020 RESID 81 (E): HA 4.439 4.439 4.561 -0.122 RESID 81 (E): C 173.841 173.841 174.761 -0.920 RESID 81 (E): CA 54.611 54.611 54.860 -0.249 RESID 81 (E): CB 29.046 29.046 29.239 -0.194 RESID 81 (E): H 8.656 8.656 8.470 0.186 N HA C CA CB H RESID 3 (R): 1.159 0.672 0.199 -0.209 -0.949 0.795 RESID 4 (V): 3.138 -0.033 -1.033 0.518 0.489 0.708 RESID 5 (R): -0.001 0.473 0.648 -1.211 -0.011 0.085 RESID 6 (S): -1.144 -0.066 0.013 -0.483 -0.061 -0.066 RESID 7 (T): 3.647 -0.155 -1.195 0.502 1.012 -0.125 RESID 8 (P): ----- -0.799 1.906 0.923 0.686 ----- RESID 9 (G): 8.858 ----- 0.851 -0.208 ----- 2.169 RESID 10 (G): 1.538 ----- -0.163 -1.425 ----- 0.750 RESID 11 (D): -0.416 0.572 0.473 -0.351 -0.504 0.078 RESID 12 (L): 2.172 0.101 -0.413 -0.816 1.600 0.717 RESID 13 (E): -2.203 -0.212 -1.970 0.880 1.540 -0.010 RESID 14 (L): -2.021 -0.365 -1.562 -1.101 -1.252 0.539 RESID 15 (V): -4.718 0.423 -0.366 -0.608 1.730 -0.389 RESID 16 (V): 1.748 -0.249 -2.477 0.211 1.802 0.890 RESID 17 (H): 5.121 0.320 0.637 -0.270 0.562 0.034 RESID 18 (L): 1.528 0.077 0.674 -0.986 1.688 0.913 RESID 19 (S): -3.989 -0.074 -0.380 1.284 0.932 1.234 RESID 20 (G): -6.370 ----- -1.715 0.781 ----- -0.202 RESID 21 (P): ----- -0.070 0.234 0.490 0.753 ----- RESID 22 (G): -1.204 ----- -2.351 -0.263 ----- 0.118 RESID 23 (G): -1.240 ----- -4.007 -2.101 ----- -0.962 RESID 24 (P): ----- 0.069 -0.608 0.064 1.415 ----- RESID 25 (V): 2.586 0.739 -0.082 -0.570 0.182 0.415 RESID 26 (R): 4.018 0.077 -1.368 -0.087 1.779 0.637 RESID 27 (W): 3.435 0.643 0.334 -0.261 -0.323 0.417 RESID 28 (Y): -3.156 0.472 0.948 -1.366 1.412 0.745 RESID 29 (K): -2.640 -0.061 -0.156 0.770 0.593 0.346 RESID 30 (D): 3.684 0.150 0.152 0.296 0.742 0.767 RESID 31 (G): -2.265 ----- 0.249 -0.041 ----- 0.133 RESID 32 (E): 1.000 -0.034 0.482 0.051 -0.810 0.240 RESID 33 (R): 1.099 -0.285 1.138 0.714 -0.287 0.284 RESID 34 (L): 4.204 0.124 -0.455 -0.219 2.012 0.724 RESID 35 (A): 0.983 -0.012 -1.706 -1.046 0.649 0.088 RESID 36 (S): -2.040 0.002 -0.483 -0.785 -0.644 -0.341 RESID 37 (Q): 5.092 -0.055 -1.068 0.463 -0.149 1.106 RESID 39 (R): ----- 0.136 -1.311 -0.671 -0.224 ----- RESID 40 (V): 4.187 -0.425 -0.491 1.242 -1.432 0.367 RESID 41 (Q): 0.911 -0.105 -0.203 -0.513 -0.058 0.472 RESID 42 (L): -0.276 -0.511 0.017 0.341 -2.427 -0.211 RESID 43 (E): 1.619 0.061 -0.041 -0.215 0.709 1.065 RESID 44 (Q): 0.387 0.067 -0.668 -0.237 1.356 0.041 RESID 45 (A): 2.113 -0.116 -0.280 -0.109 -1.877 0.423 RESID 46 (G): ----- ----- ----- 0.192 ----- ----- RESID 47 (A): ----- -0.776 -0.496 0.990 -1.230 ----- RESID 48 (R): -3.039 -0.143 -1.061 0.406 1.315 -0.493 RESID 49 (Q): 0.491 0.187 -0.605 -0.464 -0.144 1.110 RESID 50 (V): -2.971 0.296 -0.433 -0.368 2.993 0.487 RESID 51 (L): 0.233 0.135 -0.102 0.438 -0.377 0.378 RESID 52 (R): -0.433 0.279 0.090 -0.321 1.169 0.716 RESID 53 (V): -2.830 0.468 -0.206 -0.692 2.884 0.136 RESID 54 (Q): -2.211 0.258 0.011 -1.268 1.419 0.197 RESID 55 (G): 2.640 ----- 1.542 2.854 ----- -0.158 RESID 56 (A): 0.658 -0.532 1.479 0.600 -1.250 1.251 RESID 57 (R): -1.903 0.311 0.605 -4.522 2.106 0.610 RESID 59 (G): ----- ----- 0.318 1.229 ----- ----- RESID 60 (D): -3.620 -0.102 1.127 0.130 -0.107 -0.046 RESID 61 (A): 1.351 -0.482 -0.235 0.330 0.495 -0.241 RESID 62 (G): -3.969 ----- -0.933 -0.436 ----- 0.437 RESID 63 (E): 1.307 -0.210 -0.244 -0.160 1.690 0.373 RESID 64 (Y): 3.465 0.579 -1.806 -0.919 1.518 1.024 RESID 65 (L): -1.393 0.331 -1.814 -0.324 3.699 0.475 RESID 66 (C): -1.148 -0.166 -1.817 -0.649 0.601 0.264 RESID 67 (D): 3.118 0.321 -1.938 -0.021 2.820 1.329 RESID 68 (A): 0.049 0.439 -1.304 0.289 2.445 0.507 RESID 69 (P): ----- -0.120 1.344 2.029 -0.511 ----- RESID 70 (Q): -6.333 -0.027 -0.081 0.232 1.223 1.381 RESID 71 (D): -5.269 0.418 -1.966 -0.972 2.997 -1.118 RESID 72 (S): -2.355 0.623 0.085 -0.171 0.392 -0.077 RESID 73 (R): -2.847 0.005 -1.103 -1.561 0.691 0.039 RESID 74 (I): -1.502 0.616 0.297 -0.677 0.998 -0.294 RESID 75 (F): 0.898 0.288 -0.877 -0.307 2.037 1.231 RESID 76 (L): -0.772 0.698 0.337 -1.077 0.721 0.200 RESID 77 (V): 2.979 -0.139 0.755 0.818 0.477 1.070 RESID 78 (S): -0.063 0.070 -0.202 -1.157 0.744 0.902 RESID 79 (V): -2.931 -0.201 -1.174 -0.339 1.521 -0.319 RESID 80 (E): 0.551 0.038 -1.663 -1.365 1.427 0.256 RESID 81 (E): 0.020 -0.122 -0.920 -0.249 -0.194 0.186 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 70 Average Difference: -0.040 +/- 2.908 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 87 Average Difference: -0.066 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 77 Average Difference: 0.399 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 78 Average Difference: 0.182 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 68 Average Difference: -0.736 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 70 Average Difference: -0.382 +/- 0.567 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 114.263 7.019 RESID 2 (T): HA 4.463 4.463 4.311 0.152 RESID 2 (T): C 173.255 173.255 173.747 -0.492 RESID 2 (T): CA 62.056 62.056 61.896 0.160 RESID 2 (T): CB 70.955 70.955 69.157 1.798 RESID 2 (T): H 8.319 8.319 8.253 0.066 RESID 3 (R): N 127.535 127.535 122.849 4.686 RESID 3 (R): HA 5.083 5.083 4.803 0.280 RESID 3 (R): C 175.694 175.694 174.533 1.161 RESID 3 (R): CA 55.236 55.236 55.630 -0.394 RESID 3 (R): CB 30.776 30.776 33.018 -2.242 RESID 3 (R): H 8.958 8.958 8.315 0.643 RESID 4 (V): N 125.495 125.495 125.797 -0.302 RESID 4 (V): HA 4.332 4.332 4.433 -0.101 RESID 4 (V): C 173.365 173.365 174.367 -1.002 RESID 4 (V): CA 61.473 61.473 60.804 0.669 RESID 4 (V): CB 35.854 35.854 35.682 0.172 RESID 4 (V): H 8.812 8.812 8.442 0.370 RESID 5 (R): N 127.554 127.554 127.686 -0.132 RESID 5 (R): HA 5.175 5.175 4.854 0.321 RESID 5 (R): C 175.694 175.694 175.399 0.295 RESID 5 (R): CA 54.373 54.373 55.749 -1.376 RESID 5 (R): CB 31.679 31.679 31.668 0.012 RESID 5 (R): H 8.712 8.712 8.657 0.055 RESID 6 (S): N 120.281 120.281 119.374 0.907 RESID 6 (S): HA 4.762 4.762 4.800 -0.038 RESID 6 (S): C 173.555 173.555 172.945 0.610 RESID 6 (S): CA 56.428 56.428 56.528 -0.100 RESID 6 (S): CB 65.450 65.450 65.752 -0.302 RESID 6 (S): H 8.669 8.669 8.804 -0.135 RESID 7 (T): N 117.885 117.885 115.320 2.565 RESID 7 (T): HA 4.847 4.847 5.338 -0.491 RESID 7 (T): C 172.748 172.748 173.102 -0.354 RESID 7 (T): CA 59.436 59.436 58.181 1.255 RESID 7 (T): CB 69.938 69.938 69.721 0.218 RESID 7 (T): H 8.362 8.362 8.564 -0.202 RESID 8 (P): HA 4.060 4.060 4.361 -0.301 RESID 8 (P): C 177.966 177.966 177.337 0.629 RESID 8 (P): CA 63.484 63.484 63.051 0.433 RESID 8 (P): CB 30.986 30.986 30.140 0.846 RESID 9 (G): N 114.800 114.800 113.587 1.213 RESID 9 (G): C 174.870 174.870 174.035 0.835 RESID 9 (G): CA 45.147 45.147 44.886 0.261 RESID 9 (G): H 9.824 9.824 8.282 1.542 RESID 10 (G): N 109.721 109.721 107.108 2.613 RESID 10 (G): C 171.924 171.924 172.036 -0.112 RESID 10 (G): CA 43.913 43.913 43.931 -0.018 RESID 10 (G): H 8.172 8.172 7.620 0.552 RESID 11 (D): N 119.275 119.275 119.649 -0.374 RESID 11 (D): HA 5.316 5.316 4.606 0.710 RESID 11 (D): C 176.185 176.185 175.827 0.358 RESID 11 (D): CA 53.404 53.404 54.822 -1.417 RESID 11 (D): CB 41.309 41.309 42.207 -0.898 RESID 11 (D): H 8.442 8.442 8.363 0.079 RESID 12 (L): N 125.431 125.431 124.791 0.640 RESID 12 (L): HA 4.426 4.426 4.660 -0.234 RESID 12 (L): C 174.934 174.934 175.200 -0.266 RESID 12 (L): CA 53.697 53.697 53.662 0.035 RESID 12 (L): CB 44.170 44.170 45.457 -1.287 RESID 12 (L): H 8.889 8.889 7.856 1.033 RESID 13 (E): N 126.203 126.203 123.221 2.982 RESID 13 (E): HA 4.901 4.901 4.593 0.308 RESID 13 (E): C 173.555 173.555 174.773 -1.218 RESID 13 (E): CA 55.168 55.168 55.249 -0.081 RESID 13 (E): CB 32.489 32.489 32.734 -0.245 RESID 13 (E): H 8.469 8.469 8.335 0.134 RESID 14 (L): N 127.480 127.480 128.767 -1.287 RESID 14 (L): HA 4.222 4.222 4.686 -0.464 RESID 14 (L): C 174.221 174.221 175.578 -1.357 RESID 14 (L): CA 52.900 52.900 53.803 -0.903 RESID 14 (L): CB 40.861 40.861 42.822 -1.961 RESID 14 (L): H 9.082 9.082 8.500 0.582 RESID 15 (V): N 122.038 122.038 125.619 -3.581 RESID 15 (V): HA 4.761 4.761 4.192 0.569 RESID 15 (V): C 175.330 175.330 175.834 -0.504 RESID 15 (V): CA 61.468 61.468 62.262 -0.794 RESID 15 (V): CB 33.749 33.749 32.223 1.526 RESID 15 (V): H 8.105 8.105 8.615 -0.510 RESID 16 (V): N 127.741 127.741 128.145 -0.404 RESID 16 (V): HA 4.285 4.285 4.582 -0.297 RESID 16 (V): C 173.555 173.555 175.076 -1.521 RESID 16 (V): CA 61.020 61.020 61.801 -0.781 RESID 16 (V): CB 35.604 35.604 33.446 2.159 RESID 16 (V): H 9.335 9.335 7.993 1.342 RESID 17 (H): N 126.695 126.695 124.215 2.480 RESID 17 (H): HA 5.023 5.023 4.733 0.290 RESID 17 (H): C 175.710 175.710 174.633 1.077 RESID 17 (H): CA 55.225 55.225 55.260 -0.035 RESID 17 (H): CB 30.418 30.418 29.992 0.426 RESID 17 (H): H 8.710 8.710 8.795 -0.085 RESID 18 (L): N 124.981 124.981 119.509 5.472 RESID 18 (L): HA 4.311 4.311 4.361 -0.050 RESID 18 (L): C 177.357 177.357 177.014 0.343 RESID 18 (L): CA 54.162 54.162 54.763 -0.601 RESID 18 (L): CB 43.005 43.005 42.218 0.787 RESID 18 (L): H 8.941 8.941 7.831 1.110 RESID 19 (S): N 116.428 116.428 116.241 0.187 RESID 19 (S): HA 4.280 4.280 4.472 -0.192 RESID 19 (S): C 174.348 174.348 174.491 -0.143 RESID 19 (S): CA 59.696 59.696 58.457 1.239 RESID 19 (S): CB 63.364 63.364 63.250 0.114 RESID 19 (S): H 9.513 9.513 8.409 1.104 RESID 20 (G): N 107.975 107.975 110.251 -2.276 RESID 20 (G): C 171.306 171.306 172.388 -1.082 RESID 20 (G): CA 44.193 44.193 42.639 1.554 RESID 20 (G): H 7.532 7.532 8.096 -0.564 RESID 21 (P): HA 4.363 4.363 4.692 -0.329 RESID 21 (P): C 177.141 177.141 177.766 -0.625 RESID 21 (P): CA 63.096 63.096 62.658 0.438 RESID 21 (P): CB 32.105 32.105 32.595 -0.490 RESID 22 (G): N 107.827 107.827 108.018 -0.191 RESID 22 (G): C 173.270 173.270 174.599 -1.329 RESID 22 (G): CA 45.013 45.013 45.551 -0.538 RESID 22 (G): H 8.264 8.264 8.705 -0.441 RESID 23 (G): N 108.700 108.700 109.291 -0.591 RESID 23 (G): C 170.292 170.292 172.130 -1.838 RESID 23 (G): CA 43.573 43.573 44.577 -1.004 RESID 23 (G): H 7.797 7.797 7.676 0.121 RESID 24 (P): HA 4.574 4.574 4.507 0.067 RESID 24 (P): C 175.331 175.331 175.820 -0.489 RESID 24 (P): CA 62.105 62.105 62.910 -0.805 RESID 24 (P): CB 34.842 34.842 32.188 2.655 RESID 25 (V): N 121.565 121.565 124.432 -2.867 RESID 25 (V): HA 4.662 4.662 4.174 0.488 RESID 25 (V): C 175.742 175.742 175.873 -0.131 RESID 25 (V): CA 61.384 61.384 62.060 -0.676 RESID 25 (V): CB 32.971 32.971 32.280 0.691 RESID 25 (V): H 8.579 8.579 8.263 0.316 RESID 26 (R): N 127.876 127.876 127.517 0.359 RESID 26 (R): HA 4.582 4.582 4.500 0.082 RESID 26 (R): C 173.144 173.144 174.505 -1.361 RESID 26 (R): CA 54.861 54.861 54.552 0.309 RESID 26 (R): CB 34.589 34.589 33.221 1.368 RESID 26 (R): H 8.856 8.856 8.222 0.634 RESID 27 (W): N 121.571 121.571 119.859 1.712 RESID 27 (W): HA 5.986 5.986 5.413 0.573 RESID 27 (W): C 175.932 175.932 175.945 -0.013 RESID 27 (W): CA 55.504 55.504 55.583 -0.079 RESID 27 (W): CB 32.584 32.584 32.261 0.323 RESID 27 (W): H 8.858 8.858 8.474 0.384 RESID 28 (Y): N 118.451 118.451 122.108 -3.657 RESID 28 (Y): HA 5.332 5.332 5.042 0.290 RESID 28 (Y): C 175.108 175.108 174.551 0.557 RESID 28 (Y): CA 55.924 55.924 57.269 -1.345 RESID 28 (Y): CB 43.194 43.194 41.911 1.283 RESID 28 (Y): H 9.605 9.605 8.939 0.666 RESID 29 (K): N 120.638 120.638 125.016 -4.378 RESID 29 (K): HA 4.790 4.790 4.809 -0.019 RESID 29 (K): C 176.565 176.565 176.934 -0.369 RESID 29 (K): CA 54.496 54.496 53.680 0.816 RESID 29 (K): CB 35.345 35.345 32.725 2.620 RESID 29 (K): H 9.055 9.055 8.911 0.144 RESID 30 (D): N 131.009 131.009 127.105 3.904 RESID 30 (D): HA 4.446 4.446 4.241 0.205 RESID 30 (D): C 176.344 176.344 175.892 0.452 RESID 30 (D): CA 55.846 55.846 55.928 -0.082 RESID 30 (D): CB 40.289 40.289 40.630 -0.341 RESID 30 (D): H 10.006 10.006 8.822 1.184 RESID 31 (G): N 102.658 102.658 103.945 -1.287 RESID 31 (G): C 173.809 173.809 173.739 0.070 RESID 31 (G): CA 45.127 45.127 44.984 0.143 RESID 31 (G): H 8.903 8.903 8.355 0.548 RESID 32 (E): N 121.796 121.796 122.009 -0.213 RESID 32 (E): HA 4.742 4.742 4.805 -0.063 RESID 32 (E): C 175.789 175.789 175.371 0.418 RESID 32 (E): CA 54.496 54.496 53.991 0.505 RESID 32 (E): CB 31.161 31.161 31.869 -0.708 RESID 32 (E): H 8.152 8.152 7.957 0.195 RESID 33 (R): N 126.589 126.589 123.823 2.766 RESID 33 (R): HA 3.927 3.927 4.442 -0.515 RESID 33 (R): C 176.296 176.296 175.456 0.840 RESID 33 (R): CA 56.344 56.344 55.529 0.815 RESID 33 (R): CB 29.803 29.803 30.390 -0.587 RESID 33 (R): H 8.928 8.928 8.616 0.312 RESID 34 (L): N 127.490 127.490 122.740 4.750 RESID 34 (L): HA 4.597 4.597 4.456 0.141 RESID 34 (L): C 175.361 175.361 176.458 -1.097 RESID 34 (L): CA 53.656 53.656 54.106 -0.450 RESID 34 (L): CB 44.501 44.501 42.137 2.364 RESID 34 (L): H 8.668 8.668 8.000 0.668 RESID 35 (A): N 124.016 124.016 123.773 0.243 RESID 35 (A): HA 4.549 4.549 4.475 0.074 RESID 35 (A): C 175.757 175.757 175.759 -0.002 RESID 35 (A): CA 50.039 50.039 50.879 -0.840 RESID 35 (A): CB 21.822 21.822 21.211 0.611 RESID 35 (A): H 8.177 8.177 7.682 0.495 RESID 36 (S): N 114.574 114.574 116.985 -2.411 RESID 36 (S): HA 4.440 4.440 4.406 0.034 RESID 36 (S): C 174.005 174.005 174.153 -0.148 RESID 36 (S): CA 57.610 57.610 58.601 -0.991 RESID 36 (S): CB 62.056 62.056 63.095 -1.039 RESID 36 (S): H 8.444 8.444 8.278 0.166 RESID 37 (Q): N 126.057 126.057 127.479 -1.422 RESID 37 (Q): HA 4.452 4.452 4.435 0.017 RESID 37 (Q): C 175.599 175.599 176.137 -0.538 RESID 37 (Q): CA 55.433 55.433 55.874 -0.441 RESID 37 (Q): CB 29.970 29.970 30.835 -0.865 RESID 37 (Q): H 8.477 8.477 8.002 0.475 RESID 39 (R): HA 4.228 4.228 4.213 0.015 RESID 39 (R): C 174.776 174.776 177.097 -2.321 RESID 39 (R): CA 57.143 57.143 57.516 -0.373 RESID 39 (R): CB 30.504 30.504 30.955 -0.451 RESID 40 (V): N 119.931 119.931 121.930 -1.999 RESID 40 (V): HA 4.602 4.602 4.437 0.165 RESID 40 (V): C 174.854 174.854 175.078 -0.224 RESID 40 (V): CA 61.663 61.663 61.892 -0.229 RESID 40 (V): CB 32.800 32.800 30.499 2.301 RESID 40 (V): H 7.662 7.662 7.711 -0.049 RESID 41 (Q): N 125.689 125.689 127.940 -2.251 RESID 41 (Q): HA 4.531 4.531 4.597 -0.066 RESID 41 (Q): C 173.952 173.952 174.219 -0.267 RESID 41 (Q): CA 53.656 53.656 53.675 -0.019 RESID 41 (Q): CB 31.817 31.817 28.974 2.843 RESID 41 (Q): H 8.937 8.937 8.070 0.867 RESID 42 (L): N 123.562 123.562 125.766 -2.204 RESID 42 (L): HA 4.984 4.984 5.401 -0.417 RESID 42 (L): C 176.565 176.565 177.096 -0.531 RESID 42 (L): CA 52.931 52.931 53.661 -0.730 RESID 42 (L): CB 42.474 42.474 44.322 -1.848 RESID 42 (L): H 8.231 8.231 8.533 -0.302 RESID 43 (E): N 124.016 124.016 123.463 0.553 RESID 43 (E): HA 4.656 4.656 4.594 0.062 RESID 43 (E): C 175.346 175.346 174.549 0.797 RESID 43 (E): CA 54.723 54.723 55.105 -0.382 RESID 43 (E): CB 32.841 32.841 33.342 -0.501 RESID 43 (E): H 9.309 9.309 8.656 0.653 RESID 44 (Q): N 125.220 125.220 123.409 1.811 RESID 44 (Q): HA 4.928 4.928 4.831 0.097 RESID 44 (Q): C 174.332 174.332 174.614 -0.282 RESID 44 (Q): CA 54.832 54.832 54.949 -0.117 RESID 44 (Q): CB 30.726 30.726 29.908 0.818 RESID 44 (Q): H 8.825 8.825 8.579 0.246 RESID 45 (A): N 129.999 129.999 126.500 3.499 RESID 45 (A): HA 4.672 4.672 4.549 0.123 RESID 45 (A): C 177.056 177.056 177.285 -0.229 RESID 45 (A): CA 50.716 50.716 51.147 -0.431 RESID 45 (A): CB 18.798 18.798 19.359 -0.561 RESID 45 (A): H 8.636 8.636 8.803 -0.167 RESID 46 (G): CA 46.885 46.885 45.672 1.212 RESID 47 (A): HA 4.183 4.183 4.453 -0.270 RESID 47 (A): C 176.586 176.586 177.529 -0.943 RESID 47 (A): CA 53.068 53.068 52.307 0.761 RESID 47 (A): CB 18.714 18.714 19.929 -1.215 RESID 48 (R): N 119.282 119.282 122.007 -2.725 RESID 48 (R): HA 4.635 4.635 4.548 0.087 RESID 48 (R): C 174.348 174.348 175.024 -0.676 RESID 48 (R): CA 55.672 55.672 55.506 0.166 RESID 48 (R): CB 31.413 31.413 29.871 1.542 RESID 48 (R): H 7.725 7.725 8.142 -0.417 RESID 49 (Q): N 125.499 125.499 124.032 1.467 RESID 49 (Q): HA 4.961 4.961 5.399 -0.438 RESID 49 (Q): C 174.427 174.427 174.896 -0.469 RESID 49 (Q): CA 53.404 53.404 53.886 -0.482 RESID 49 (Q): CB 30.133 30.133 32.580 -2.447 RESID 49 (Q): H 9.086 9.086 8.134 0.952 RESID 50 (V): N 121.957 121.957 120.691 1.266 RESID 50 (V): HA 5.185 5.185 4.861 0.324 RESID 50 (V): C 173.714 173.714 174.082 -0.368 RESID 50 (V): CA 60.314 60.314 61.236 -0.922 RESID 50 (V): CB 36.154 36.154 34.380 1.774 RESID 50 (V): H 8.687 8.687 8.585 0.102 RESID 51 (L): N 129.580 129.580 129.020 0.560 RESID 51 (L): HA 4.389 4.389 4.470 -0.081 RESID 51 (L): C 174.427 174.427 174.463 -0.036 RESID 51 (L): CA 53.536 53.536 52.853 0.683 RESID 51 (L): CB 42.056 42.056 42.706 -0.650 RESID 51 (L): H 8.380 8.380 7.595 0.785 RESID 52 (R): N 125.706 125.706 126.832 -1.126 RESID 52 (R): HA 5.255 5.255 4.689 0.566 RESID 52 (R): C 174.981 174.981 174.577 0.404 RESID 52 (R): CA 53.992 53.992 54.358 -0.366 RESID 52 (R): CB 33.497 33.497 33.187 0.310 RESID 52 (R): H 8.956 8.956 7.953 1.003 RESID 53 (V): N 123.212 123.212 122.546 0.666 RESID 53 (V): HA 4.619 4.619 4.261 0.358 RESID 53 (V): C 175.124 175.124 174.815 0.309 RESID 53 (V): CA 61.092 61.092 60.829 0.263 RESID 53 (V): CB 34.527 34.527 32.833 1.694 RESID 53 (V): H 8.511 8.511 8.440 0.071 RESID 54 (Q): N 126.653 126.653 129.132 -2.479 RESID 54 (Q): HA 4.518 4.518 4.286 0.232 RESID 54 (Q): C 176.296 176.296 176.272 0.024 RESID 54 (Q): CA 55.022 55.022 56.652 -1.630 RESID 54 (Q): CB 29.749 29.749 28.738 1.012 RESID 54 (Q): H 8.509 8.509 7.848 0.661 RESID 55 (G): N 114.559 114.559 111.610 2.949 RESID 55 (G): C 174.585 174.585 173.863 0.722 RESID 55 (G): CA 47.319 47.319 45.104 2.215 RESID 55 (G): H 8.420 8.420 8.405 0.015 RESID 56 (A): N 122.793 122.793 122.324 0.469 RESID 56 (A): HA 4.088 4.088 4.345 -0.257 RESID 56 (A): C 177.120 177.120 176.985 0.135 RESID 56 (A): CA 53.051 53.051 51.762 1.289 RESID 56 (A): CB 18.051 18.051 18.242 -0.191 RESID 56 (A): H 8.977 8.977 7.924 1.053 RESID 57 (R): N 122.118 122.118 127.194 -5.076 RESID 57 (R): HA 4.751 4.751 4.386 0.365 RESID 57 (R): C 177.231 177.231 177.023 0.208 RESID 57 (R): CA 53.236 53.236 58.523 -5.287 RESID 57 (R): CB 33.526 33.526 31.464 2.062 RESID 57 (R): H 9.709 9.709 8.575 1.134 RESID 59 (G): C 174.202 174.202 174.788 -0.586 RESID 59 (G): CA 45.899 45.899 46.424 -0.525 RESID 60 (D): N 116.489 116.489 119.532 -3.043 RESID 60 (D): HA 4.671 4.671 4.597 0.074 RESID 60 (D): C 176.692 176.692 175.388 1.304 RESID 60 (D): CA 54.854 54.854 54.931 -0.077 RESID 60 (D): CB 41.130 41.130 40.424 0.706 RESID 60 (D): H 8.300 8.300 8.077 0.223 RESID 61 (A): N 122.793 122.793 121.950 0.843 RESID 61 (A): HA 4.105 4.105 4.873 -0.768 RESID 61 (A): C 176.581 176.581 177.047 -0.466 RESID 61 (A): CA 52.732 52.732 52.223 0.509 RESID 61 (A): CB 19.806 19.806 19.419 0.387 RESID 61 (A): H 7.551 7.551 7.314 0.237 RESID 62 (G): N 108.029 108.029 111.842 -3.813 RESID 62 (G): C 171.274 171.274 172.216 -0.942 RESID 62 (G): CA 44.826 44.826 45.170 -0.344 RESID 62 (G): H 8.720 8.720 8.402 0.318 RESID 63 (E): N 122.343 122.343 121.246 1.097 RESID 63 (E): HA 5.134 5.134 4.959 0.175 RESID 63 (E): C 175.900 175.900 175.716 0.184 RESID 63 (E): CA 55.309 55.309 56.086 -0.777 RESID 63 (E): CB 31.183 31.183 30.150 1.033 RESID 63 (E): H 9.038 9.038 8.719 0.319 RESID 64 (Y): N 128.776 128.776 125.072 3.704 RESID 64 (Y): HA 5.769 5.769 5.110 0.659 RESID 64 (Y): C 174.157 174.157 175.624 -1.467 RESID 64 (Y): CA 56.596 56.596 57.272 -0.676 RESID 64 (Y): CB 40.857 40.857 39.158 1.699 RESID 64 (Y): H 9.984 9.984 9.243 0.741 RESID 65 (L): N 125.560 125.560 126.276 -0.716 RESID 65 (L): HA 5.360 5.360 5.103 0.257 RESID 65 (L): C 174.617 174.617 176.256 -1.639 RESID 65 (L): CA 53.294 53.294 53.845 -0.551 RESID 65 (L): CB 46.296 46.296 43.336 2.960 RESID 65 (L): H 9.385 9.385 9.175 0.210 RESID 66 (C): N 127.135 127.135 129.094 -1.959 RESID 66 (C): HA 3.994 3.994 3.854 0.140 RESID 66 (C): C 172.383 172.383 174.076 -1.693 RESID 66 (C): CA 57.828 57.828 57.400 0.428 RESID 66 (C): CB 26.535 26.535 25.575 0.960 RESID 66 (C): H 9.102 9.102 8.878 0.224 RESID 67 (D): N 129.420 129.420 129.413 0.007 RESID 67 (D): HA 4.953 4.953 4.612 0.341 RESID 67 (D): C 173.128 173.128 174.417 -1.289 RESID 67 (D): CA 53.459 53.459 53.998 -0.539 RESID 67 (D): CB 44.249 44.249 41.621 2.628 RESID 67 (D): H 9.296 9.296 8.372 0.924 RESID 68 (A): N 129.162 129.162 128.237 0.925 RESID 68 (A): HA 5.054 5.054 4.668 0.386 RESID 68 (A): C 175.108 175.108 176.094 -0.986 RESID 68 (A): CA 49.404 49.404 49.557 -0.153 RESID 68 (A): CB 21.402 21.402 18.748 2.654 RESID 68 (A): H 8.179 8.179 7.674 0.505 RESID 69 (P): HA 4.165 4.165 4.122 0.043 RESID 69 (P): C 177.840 177.840 177.491 0.349 RESID 69 (P): CA 65.906 65.906 64.629 1.277 RESID 69 (P): CB 31.744 31.744 31.984 -0.240 RESID 70 (Q): N 113.851 113.851 116.841 -2.990 RESID 70 (Q): HA 4.363 4.363 4.257 0.106 RESID 70 (Q): C 174.744 174.744 174.934 -0.190 RESID 70 (Q): CA 55.239 55.239 56.514 -1.275 RESID 70 (Q): CB 29.355 29.355 29.272 0.083 RESID 70 (Q): H 9.053 9.053 8.660 0.393 RESID 71 (D): N 118.081 118.081 116.733 1.348 RESID 71 (D): HA 4.824 4.824 4.716 0.108 RESID 71 (D): C 173.017 173.017 174.654 -1.637 RESID 71 (D): CA 53.992 53.992 53.158 0.834 RESID 71 (D): CB 44.449 44.449 42.505 1.944 RESID 71 (D): H 7.336 7.336 7.939 -0.603 RESID 72 (S): N 114.356 114.356 118.197 -3.841 RESID 72 (S): HA 5.209 5.209 4.738 0.471 RESID 72 (S): C 174.189 174.189 174.298 -0.109 RESID 72 (S): CA 57.604 57.604 58.541 -0.937 RESID 72 (S): CB 64.697 64.697 63.915 0.782 RESID 72 (S): H 8.161 8.161 8.504 -0.343 RESID 73 (R): N 122.793 122.793 126.711 -3.918 RESID 73 (R): HA 4.696 4.696 4.664 0.032 RESID 73 (R): C 173.460 173.460 174.600 -1.140 RESID 73 (R): CA 53.404 53.404 54.139 -0.735 RESID 73 (R): CB 33.600 33.600 31.970 1.631 RESID 73 (R): H 8.592 8.592 8.475 0.117 RESID 74 (I): N 122.343 122.343 123.683 -1.340 RESID 74 (I): HA 5.154 5.154 4.232 0.922 RESID 74 (I): C 175.266 175.266 175.223 0.043 RESID 74 (I): CA 59.620 59.620 61.528 -1.908 RESID 74 (I): CB 40.889 40.889 38.304 2.584 RESID 74 (I): H 8.262 8.262 8.602 -0.340 RESID 75 (F): N 126.428 126.428 127.739 -1.311 RESID 75 (F): HA 5.524 5.524 4.915 0.609 RESID 75 (F): C 174.680 174.680 175.212 -0.532 RESID 75 (F): CA 55.570 55.570 56.272 -0.702 RESID 75 (F): CB 42.186 42.186 39.337 2.849 RESID 75 (F): H 9.932 9.932 9.056 0.876 RESID 76 (L): N 126.068 126.068 126.150 -0.082 RESID 76 (L): HA 5.124 5.124 4.426 0.698 RESID 76 (L): C 176.138 176.138 176.338 -0.200 RESID 76 (L): CA 53.799 53.799 54.778 -0.979 RESID 76 (L): CB 41.851 41.851 40.903 0.949 RESID 76 (L): H 9.091 9.091 8.554 0.537 RESID 77 (V): N 129.130 129.130 127.689 1.441 RESID 77 (V): HA 5.109 5.109 4.773 0.336 RESID 77 (V): C 176.597 176.597 175.881 0.716 RESID 77 (V): CA 61.384 61.384 61.126 0.258 RESID 77 (V): CB 33.846 33.846 30.878 2.968 RESID 77 (V): H 9.408 9.408 8.471 0.937 RESID 78 (S): N 124.016 124.016 124.564 -0.548 RESID 78 (S): HA 4.908 4.908 4.709 0.199 RESID 78 (S): C 172.431 172.431 173.790 -1.359 RESID 78 (S): CA 56.344 56.344 56.947 -0.603 RESID 78 (S): CB 65.164 65.164 63.364 1.800 RESID 78 (S): H 9.125 9.125 8.360 0.765 RESID 79 (V): N 124.402 124.402 127.445 -3.043 RESID 79 (V): HA 4.535 4.535 4.400 0.135 RESID 79 (V): C 174.744 174.744 176.445 -1.701 RESID 79 (V): CA 61.028 61.028 62.484 -1.456 RESID 79 (V): CB 32.741 32.741 30.205 2.536 RESID 79 (V): H 8.638 8.638 8.803 -0.165 RESID 80 (E): N 124.145 124.145 127.495 -3.350 RESID 80 (E): HA 4.561 4.561 4.619 -0.058 RESID 80 (E): C 174.839 174.839 174.640 0.199 RESID 80 (E): CA 54.664 54.664 54.806 -0.142 RESID 80 (E): CB 32.237 32.237 32.342 -0.105 RESID 80 (E): H 8.281 8.281 8.700 -0.419 RESID 81 (E): N 123.244 123.244 118.971 4.273 RESID 81 (E): HA 4.439 4.439 4.129 0.310 RESID 81 (E): C 173.841 173.841 174.292 -0.451 RESID 81 (E): CA 54.611 54.611 55.859 -1.248 RESID 81 (E): CB 29.046 29.046 28.975 0.071 RESID 81 (E): H 8.656 8.656 8.637 0.019 N HA C CA CB H RESID 3 (R): 4.686 0.280 1.161 -0.394 -2.242 0.643 RESID 4 (V): -0.302 -0.101 -1.002 0.669 0.172 0.370 RESID 5 (R): -0.132 0.321 0.295 -1.376 0.012 0.055 RESID 6 (S): 0.907 -0.038 0.610 -0.100 -0.302 -0.135 RESID 7 (T): 2.565 -0.491 -0.354 1.255 0.218 -0.202 RESID 8 (P): ----- -0.301 0.629 0.433 0.846 ----- RESID 9 (G): 1.213 ----- 0.835 0.261 ----- 1.542 RESID 10 (G): 2.613 ----- -0.112 -0.018 ----- 0.552 RESID 11 (D): -0.374 0.710 0.358 -1.417 -0.898 0.079 RESID 12 (L): 0.640 -0.234 -0.266 0.035 -1.287 1.033 RESID 13 (E): 2.982 0.308 -1.218 -0.081 -0.245 0.134 RESID 14 (L): -1.287 -0.464 -1.357 -0.903 -1.961 0.582 RESID 15 (V): -3.581 0.569 -0.504 -0.794 1.526 -0.510 RESID 16 (V): -0.404 -0.297 -1.521 -0.781 2.159 1.342 RESID 17 (H): 2.480 0.290 1.077 -0.035 0.426 -0.085 RESID 18 (L): 5.472 -0.050 0.343 -0.601 0.787 1.110 RESID 19 (S): 0.187 -0.192 -0.143 1.239 0.114 1.104 RESID 20 (G): -2.276 ----- -1.082 1.554 ----- -0.564 RESID 21 (P): ----- -0.329 -0.625 0.438 -0.490 ----- RESID 22 (G): -0.191 ----- -1.329 -0.538 ----- -0.441 RESID 23 (G): -0.591 ----- -1.838 -1.004 ----- 0.121 RESID 24 (P): ----- 0.067 -0.489 -0.805 2.655 ----- RESID 25 (V): -2.867 0.488 -0.131 -0.676 0.691 0.316 RESID 26 (R): 0.359 0.082 -1.361 0.309 1.368 0.634 RESID 27 (W): 1.712 0.573 -0.013 -0.079 0.323 0.384 RESID 28 (Y): -3.657 0.290 0.557 -1.345 1.283 0.666 RESID 29 (K): -4.378 -0.019 -0.369 0.816 2.620 0.144 RESID 30 (D): 3.904 0.205 0.452 -0.082 -0.341 1.184 RESID 31 (G): -1.287 ----- 0.070 0.143 ----- 0.548 RESID 32 (E): -0.213 -0.063 0.418 0.505 -0.708 0.195 RESID 33 (R): 2.766 -0.515 0.840 0.815 -0.587 0.312 RESID 34 (L): 4.750 0.141 -1.097 -0.450 2.364 0.668 RESID 35 (A): 0.243 0.074 -0.002 -0.840 0.611 0.495 RESID 36 (S): -2.411 0.034 -0.148 -0.991 -1.039 0.166 RESID 37 (Q): -1.422 0.017 -0.538 -0.441 -0.865 0.475 RESID 39 (R): ----- 0.015 -2.321 -0.373 -0.451 ----- RESID 40 (V): -1.999 0.165 -0.224 -0.229 2.301 -0.049 RESID 41 (Q): -2.251 -0.066 -0.267 -0.019 2.843 0.867 RESID 42 (L): -2.204 -0.417 -0.531 -0.730 -1.848 -0.302 RESID 43 (E): 0.553 0.062 0.797 -0.382 -0.501 0.653 RESID 44 (Q): 1.811 0.097 -0.282 -0.117 0.818 0.246 RESID 45 (A): 3.499 0.123 -0.229 -0.431 -0.561 -0.167 RESID 46 (G): ----- ----- ----- 1.212 ----- ----- RESID 47 (A): ----- -0.270 -0.943 0.761 -1.215 ----- RESID 48 (R): -2.725 0.087 -0.676 0.166 1.542 -0.417 RESID 49 (Q): 1.467 -0.438 -0.469 -0.482 -2.447 0.952 RESID 50 (V): 1.266 0.324 -0.368 -0.922 1.774 0.102 RESID 51 (L): 0.560 -0.081 -0.036 0.683 -0.650 0.785 RESID 52 (R): -1.126 0.566 0.404 -0.366 0.310 1.003 RESID 53 (V): 0.666 0.358 0.309 0.263 1.694 0.071 RESID 54 (Q): -2.479 0.232 0.024 -1.630 1.012 0.661 RESID 55 (G): 2.949 ----- 0.722 2.215 ----- 0.015 RESID 56 (A): 0.469 -0.257 0.135 1.289 -0.191 1.053 RESID 57 (R): -5.076 0.365 0.208 -5.287 2.062 1.134 RESID 59 (G): ----- ----- -0.586 -0.525 ----- ----- RESID 60 (D): -3.043 0.074 1.304 -0.077 0.706 0.223 RESID 61 (A): 0.843 -0.768 -0.466 0.509 0.387 0.237 RESID 62 (G): -3.813 ----- -0.942 -0.344 ----- 0.318 RESID 63 (E): 1.097 0.175 0.184 -0.777 1.033 0.319 RESID 64 (Y): 3.704 0.659 -1.467 -0.676 1.699 0.741 RESID 65 (L): -0.716 0.257 -1.639 -0.551 2.960 0.210 RESID 66 (C): -1.959 0.140 -1.693 0.428 0.960 0.224 RESID 67 (D): 0.007 0.341 -1.289 -0.539 2.628 0.924 RESID 68 (A): 0.925 0.386 -0.986 -0.153 2.654 0.505 RESID 69 (P): ----- 0.043 0.349 1.277 -0.240 ----- RESID 70 (Q): -2.990 0.106 -0.190 -1.275 0.083 0.393 RESID 71 (D): 1.348 0.108 -1.637 0.834 1.944 -0.603 RESID 72 (S): -3.841 0.471 -0.109 -0.937 0.782 -0.343 RESID 73 (R): -3.918 0.032 -1.140 -0.735 1.631 0.117 RESID 74 (I): -1.340 0.922 0.043 -1.908 2.584 -0.340 RESID 75 (F): -1.311 0.609 -0.532 -0.702 2.849 0.876 RESID 76 (L): -0.082 0.698 -0.200 -0.979 0.949 0.537 RESID 77 (V): 1.441 0.336 0.716 0.258 2.968 0.937 RESID 78 (S): -0.548 0.199 -1.359 -0.603 1.800 0.765 RESID 79 (V): -3.043 0.135 -1.701 -1.456 2.536 -0.165 RESID 80 (E): -3.350 -0.058 0.199 -0.142 -0.105 -0.419 RESID 81 (E): 4.273 0.310 -0.451 -1.248 0.071 0.019 DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 70 Average Difference: 0.026 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 87 Average Difference: -0.108 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 77 Average Difference: 0.334 +/- 0.791 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 78 Average Difference: 0.254 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.533 ppm Count: 68 Average Difference: -0.682 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 70 Average Difference: -0.358 +/- 0.499 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 115.687 5.595 RESID 2 (T): HA 4.463 4.463 4.137 0.326 RESID 2 (T): C 173.255 173.255 173.947 -0.692 RESID 2 (T): CA 62.056 62.056 62.234 -0.179 RESID 2 (T): CB 70.955 70.955 68.703 2.252 RESID 2 (T): H 8.319 8.319 8.261 0.058 RESID 3 (R): N 127.535 127.535 125.039 2.496 RESID 3 (R): HA 5.083 5.083 4.938 0.145 RESID 3 (R): C 175.694 175.694 175.413 0.281 RESID 3 (R): CA 55.236 55.236 55.164 0.072 RESID 3 (R): CB 30.776 30.776 31.993 -1.217 RESID 3 (R): H 8.958 8.958 8.402 0.556 RESID 4 (V): N 125.495 125.495 125.404 0.091 RESID 4 (V): HA 4.332 4.332 4.368 -0.036 RESID 4 (V): C 173.365 173.365 174.855 -1.490 RESID 4 (V): CA 61.473 61.473 60.907 0.566 RESID 4 (V): CB 35.854 35.854 34.818 1.036 RESID 4 (V): H 8.812 8.812 8.151 0.661 RESID 5 (R): N 127.554 127.554 127.192 0.362 RESID 5 (R): HA 5.175 5.175 4.598 0.577 RESID 5 (R): C 175.694 175.694 175.515 0.179 RESID 5 (R): CA 54.373 54.373 55.419 -1.046 RESID 5 (R): CB 31.679 31.679 31.147 0.532 RESID 5 (R): H 8.712 8.712 8.727 -0.015 RESID 6 (S): N 120.281 120.281 120.534 -0.253 RESID 6 (S): HA 4.762 4.762 4.801 -0.039 RESID 6 (S): C 173.555 173.555 173.026 0.529 RESID 6 (S): CA 56.428 56.428 56.333 0.095 RESID 6 (S): CB 65.450 65.450 65.177 0.273 RESID 6 (S): H 8.669 8.669 8.774 -0.105 RESID 7 (T): N 117.885 117.885 116.181 1.704 RESID 7 (T): HA 4.847 4.847 5.500 -0.653 RESID 7 (T): C 172.748 172.748 174.379 -1.631 RESID 7 (T): CA 59.436 59.436 57.862 1.574 RESID 7 (T): CB 69.938 69.938 69.961 -0.023 RESID 7 (T): H 8.362 8.362 8.593 -0.231 RESID 8 (P): HA 4.060 4.060 4.568 -0.508 RESID 8 (P): C 177.966 177.966 175.693 2.273 RESID 8 (P): CA 63.484 63.484 62.704 0.780 RESID 8 (P): CB 30.986 30.986 29.892 1.094 RESID 9 (G): N 114.800 114.800 106.096 8.704 RESID 9 (G): C 174.870 174.870 173.663 1.207 RESID 9 (G): CA 45.147 45.147 45.692 -0.545 RESID 9 (G): H 9.824 9.824 7.583 2.241 RESID 10 (G): N 109.721 109.721 110.626 -0.905 RESID 10 (G): C 171.924 171.924 171.917 0.007 RESID 10 (G): CA 43.913 43.913 46.084 -2.171 RESID 10 (G): H 8.172 8.172 7.639 0.533 RESID 11 (D): N 119.275 119.275 119.771 -0.496 RESID 11 (D): HA 5.316 5.316 5.131 0.185 RESID 11 (D): C 176.185 176.185 174.635 1.550 RESID 11 (D): CA 53.404 53.404 52.574 0.830 RESID 11 (D): CB 41.309 41.309 44.149 -2.840 RESID 11 (D): H 8.442 8.442 8.100 0.342 RESID 12 (L): N 125.431 125.431 120.727 4.704 RESID 12 (L): HA 4.426 4.426 4.488 -0.062 RESID 12 (L): C 174.934 174.934 175.266 -0.332 RESID 12 (L): CA 53.697 53.697 54.352 -0.655 RESID 12 (L): CB 44.170 44.170 44.724 -0.554 RESID 12 (L): H 8.889 8.889 8.204 0.685 RESID 13 (E): N 126.203 126.203 124.864 1.339 RESID 13 (E): HA 4.901 4.901 4.848 0.053 RESID 13 (E): C 173.555 173.555 175.071 -1.516 RESID 13 (E): CA 55.168 55.168 55.268 -0.100 RESID 13 (E): CB 32.489 32.489 32.175 0.314 RESID 13 (E): H 8.469 8.469 8.361 0.108 RESID 14 (L): N 127.480 127.480 129.543 -2.063 RESID 14 (L): HA 4.222 4.222 4.593 -0.371 RESID 14 (L): C 174.221 174.221 175.451 -1.230 RESID 14 (L): CA 52.900 52.900 53.725 -0.825 RESID 14 (L): CB 40.861 40.861 42.412 -1.551 RESID 14 (L): H 9.082 9.082 8.743 0.339 RESID 15 (V): N 122.038 122.038 126.258 -4.220 RESID 15 (V): HA 4.761 4.761 4.504 0.257 RESID 15 (V): C 175.330 175.330 175.765 -0.435 RESID 15 (V): CA 61.468 61.468 61.879 -0.411 RESID 15 (V): CB 33.749 33.749 32.032 1.717 RESID 15 (V): H 8.105 8.105 8.460 -0.355 RESID 16 (V): N 127.741 127.741 126.730 1.011 RESID 16 (V): HA 4.285 4.285 4.535 -0.250 RESID 16 (V): C 173.555 173.555 175.398 -1.843 RESID 16 (V): CA 61.020 61.020 61.268 -0.248 RESID 16 (V): CB 35.604 35.604 33.621 1.983 RESID 16 (V): H 9.335 9.335 8.408 0.927 RESID 17 (H): N 126.695 126.695 122.533 4.162 RESID 17 (H): HA 5.023 5.023 4.824 0.199 RESID 17 (H): C 175.710 175.710 175.179 0.531 RESID 17 (H): CA 55.225 55.225 54.707 0.518 RESID 17 (H): CB 30.418 30.418 29.307 1.111 RESID 17 (H): H 8.710 8.710 8.617 0.093 RESID 18 (L): N 124.981 124.981 119.641 5.340 RESID 18 (L): HA 4.311 4.311 4.480 -0.169 RESID 18 (L): C 177.357 177.357 178.039 -0.682 RESID 18 (L): CA 54.162 54.162 54.828 -0.666 RESID 18 (L): CB 43.005 43.005 41.880 1.125 RESID 18 (L): H 8.941 8.941 7.880 1.061 RESID 19 (S): N 116.428 116.428 115.243 1.185 RESID 19 (S): HA 4.280 4.280 4.482 -0.202 RESID 19 (S): C 174.348 174.348 174.514 -0.166 RESID 19 (S): CA 59.696 59.696 58.276 1.420 RESID 19 (S): CB 63.364 63.364 62.115 1.249 RESID 19 (S): H 9.513 9.513 8.864 0.649 RESID 20 (G): N 107.975 107.975 109.906 -1.931 RESID 20 (G): C 171.306 171.306 172.016 -0.710 RESID 20 (G): CA 44.193 44.193 42.923 1.270 RESID 20 (G): H 7.532 7.532 7.597 -0.065 RESID 21 (P): HA 4.363 4.363 4.509 -0.146 RESID 21 (P): C 177.141 177.141 177.359 -0.218 RESID 21 (P): CA 63.096 63.096 63.174 -0.078 RESID 21 (P): CB 32.105 32.105 32.821 -0.716 RESID 22 (G): N 107.827 107.827 111.341 -3.514 RESID 22 (G): C 173.270 173.270 173.559 -0.289 RESID 22 (G): CA 45.013 45.013 45.437 -0.424 RESID 22 (G): H 8.264 8.264 8.479 -0.215 RESID 23 (G): N 108.700 108.700 107.334 1.366 RESID 23 (G): C 170.292 170.292 171.858 -1.566 RESID 23 (G): CA 43.573 43.573 45.026 -1.452 RESID 23 (G): H 7.797 7.797 7.965 -0.168 RESID 24 (P): HA 4.574 4.574 4.577 -0.003 RESID 24 (P): C 175.331 175.331 175.480 -0.149 RESID 24 (P): CA 62.105 62.105 62.814 -0.709 RESID 24 (P): CB 34.842 34.842 31.909 2.933 RESID 25 (V): N 121.565 121.565 123.685 -2.120 RESID 25 (V): HA 4.662 4.662 4.242 0.420 RESID 25 (V): C 175.742 175.742 175.846 -0.104 RESID 25 (V): CA 61.384 61.384 61.682 -0.298 RESID 25 (V): CB 32.971 32.971 31.820 1.151 RESID 25 (V): H 8.579 8.579 8.297 0.282 RESID 26 (R): N 127.876 127.876 127.618 0.258 RESID 26 (R): HA 4.582 4.582 4.534 0.048 RESID 26 (R): C 173.144 173.144 174.661 -1.517 RESID 26 (R): CA 54.861 54.861 54.557 0.304 RESID 26 (R): CB 34.589 34.589 33.820 0.769 RESID 26 (R): H 8.856 8.856 8.335 0.521 RESID 27 (W): N 121.571 121.571 121.196 0.375 RESID 27 (W): HA 5.986 5.986 5.435 0.551 RESID 27 (W): C 175.932 175.932 175.867 0.065 RESID 27 (W): CA 55.504 55.504 55.806 -0.302 RESID 27 (W): CB 32.584 32.584 32.580 0.004 RESID 27 (W): H 8.858 8.858 8.523 0.335 RESID 28 (Y): N 118.451 118.451 120.582 -2.131 RESID 28 (Y): HA 5.332 5.332 4.835 0.497 RESID 28 (Y): C 175.108 175.108 174.089 1.019 RESID 28 (Y): CA 55.924 55.924 57.042 -1.118 RESID 28 (Y): CB 43.194 43.194 43.020 0.174 RESID 28 (Y): H 9.605 9.605 8.881 0.724 RESID 29 (K): N 120.638 120.638 120.228 0.410 RESID 29 (K): HA 4.790 4.790 4.922 -0.132 RESID 29 (K): C 176.565 176.565 176.462 0.103 RESID 29 (K): CA 54.496 54.496 54.315 0.181 RESID 29 (K): CB 35.345 35.345 35.081 0.264 RESID 29 (K): H 9.055 9.055 8.814 0.241 RESID 30 (D): N 131.009 131.009 127.906 3.103 RESID 30 (D): HA 4.446 4.446 4.254 0.192 RESID 30 (D): C 176.344 176.344 176.181 0.163 RESID 30 (D): CA 55.846 55.846 55.578 0.268 RESID 30 (D): CB 40.289 40.289 39.328 0.962 RESID 30 (D): H 10.006 10.006 8.872 1.134 RESID 31 (G): N 102.658 102.658 104.651 -1.993 RESID 31 (G): C 173.809 173.809 173.586 0.223 RESID 31 (G): CA 45.127 45.127 45.081 0.045 RESID 31 (G): H 8.903 8.903 8.705 0.198 RESID 32 (E): N 121.796 121.796 121.318 0.478 RESID 32 (E): HA 4.742 4.742 4.796 -0.054 RESID 32 (E): C 175.789 175.789 175.548 0.241 RESID 32 (E): CA 54.496 54.496 54.366 0.130 RESID 32 (E): CB 31.161 31.161 31.791 -0.630 RESID 32 (E): H 8.152 8.152 7.860 0.292 RESID 33 (R): N 126.589 126.589 126.398 0.191 RESID 33 (R): HA 3.927 3.927 4.111 -0.184 RESID 33 (R): C 176.296 176.296 175.279 1.017 RESID 33 (R): CA 56.344 56.344 56.351 -0.007 RESID 33 (R): CB 29.803 29.803 29.800 0.003 RESID 33 (R): H 8.928 8.928 8.733 0.195 RESID 34 (L): N 127.490 127.490 123.745 3.745 RESID 34 (L): HA 4.597 4.597 4.399 0.198 RESID 34 (L): C 175.361 175.361 176.601 -1.240 RESID 34 (L): CA 53.656 53.656 53.980 -0.324 RESID 34 (L): CB 44.501 44.501 42.846 1.655 RESID 34 (L): H 8.668 8.668 7.924 0.744 RESID 35 (A): N 124.016 124.016 124.598 -0.582 RESID 35 (A): HA 4.549 4.549 4.567 -0.018 RESID 35 (A): C 175.757 175.757 177.333 -1.576 RESID 35 (A): CA 50.039 50.039 50.626 -0.587 RESID 35 (A): CB 21.822 21.822 20.658 1.164 RESID 35 (A): H 8.177 8.177 8.193 -0.016 RESID 36 (S): N 114.574 114.574 116.286 -1.712 RESID 36 (S): HA 4.440 4.440 4.568 -0.128 RESID 36 (S): C 174.005 174.005 175.004 -0.999 RESID 36 (S): CA 57.610 57.610 58.603 -0.993 RESID 36 (S): CB 62.056 62.056 61.925 0.131 RESID 36 (S): H 8.444 8.444 8.659 -0.215 RESID 37 (Q): N 126.057 126.057 124.991 1.066 RESID 37 (Q): HA 4.452 4.452 4.247 0.205 RESID 37 (Q): C 175.599 175.599 176.506 -0.907 RESID 37 (Q): CA 55.433 55.433 57.418 -1.985 RESID 37 (Q): CB 29.970 29.970 29.271 0.699 RESID 37 (Q): H 8.477 8.477 8.290 0.187 RESID 39 (R): HA 4.228 4.228 4.241 -0.013 RESID 39 (R): C 174.776 174.776 175.608 -0.832 RESID 39 (R): CA 57.143 57.143 57.437 -0.294 RESID 39 (R): CB 30.504 30.504 30.544 -0.040 RESID 40 (V): N 119.931 119.931 121.031 -1.100 RESID 40 (V): HA 4.602 4.602 4.489 0.113 RESID 40 (V): C 174.854 174.854 174.752 0.102 RESID 40 (V): CA 61.663 61.663 61.857 -0.194 RESID 40 (V): CB 32.800 32.800 30.218 2.582 RESID 40 (V): H 7.662 7.662 7.701 -0.039 RESID 41 (Q): N 125.689 125.689 126.786 -1.097 RESID 41 (Q): HA 4.531 4.531 4.624 -0.093 RESID 41 (Q): C 173.952 173.952 174.306 -0.354 RESID 41 (Q): CA 53.656 53.656 54.351 -0.695 RESID 41 (Q): CB 31.817 31.817 30.478 1.339 RESID 41 (Q): H 8.937 8.937 8.425 0.512 RESID 42 (L): N 123.562 123.562 124.662 -1.100 RESID 42 (L): HA 4.984 4.984 5.066 -0.082 RESID 42 (L): C 176.565 176.565 176.490 0.075 RESID 42 (L): CA 52.931 52.931 53.179 -0.248 RESID 42 (L): CB 42.474 42.474 44.275 -1.801 RESID 42 (L): H 8.231 8.231 8.556 -0.325 RESID 43 (E): N 124.016 124.016 123.876 0.140 RESID 43 (E): HA 4.656 4.656 4.713 -0.057 RESID 43 (E): C 175.346 175.346 175.056 0.290 RESID 43 (E): CA 54.723 54.723 54.902 -0.179 RESID 43 (E): CB 32.841 32.841 32.316 0.525 RESID 43 (E): H 9.309 9.309 8.644 0.665 RESID 44 (Q): N 125.220 125.220 124.555 0.665 RESID 44 (Q): HA 4.928 4.928 5.069 -0.141 RESID 44 (Q): C 174.332 174.332 174.740 -0.408 RESID 44 (Q): CA 54.832 54.832 54.674 0.158 RESID 44 (Q): CB 30.726 30.726 29.051 1.675 RESID 44 (Q): H 8.825 8.825 8.863 -0.038 RESID 45 (A): N 129.999 129.999 128.367 1.632 RESID 45 (A): HA 4.672 4.672 4.688 -0.016 RESID 45 (A): C 177.056 177.056 176.494 0.562 RESID 45 (A): CA 50.716 50.716 50.633 0.083 RESID 45 (A): CB 18.798 18.798 21.596 -2.798 RESID 45 (A): H 8.636 8.636 8.802 -0.166 RESID 46 (G): CA 46.885 46.885 45.543 1.342 RESID 47 (A): HA 4.183 4.183 3.978 0.205 RESID 47 (A): C 176.586 176.586 176.856 -0.270 RESID 47 (A): CA 53.068 53.068 53.589 -0.521 RESID 47 (A): CB 18.714 18.714 17.679 1.035 RESID 48 (R): N 119.282 119.282 122.556 -3.274 RESID 48 (R): HA 4.635 4.635 4.724 -0.089 RESID 48 (R): C 174.348 174.348 175.356 -1.008 RESID 48 (R): CA 55.672 55.672 54.986 0.686 RESID 48 (R): CB 31.413 31.413 30.177 1.236 RESID 48 (R): H 7.725 7.725 7.676 0.049 RESID 49 (Q): N 125.499 125.499 124.940 0.559 RESID 49 (Q): HA 4.961 4.961 5.216 -0.255 RESID 49 (Q): C 174.427 174.427 175.107 -0.680 RESID 49 (Q): CA 53.404 53.404 54.197 -0.793 RESID 49 (Q): CB 30.133 30.133 31.263 -1.130 RESID 49 (Q): H 9.086 9.086 7.928 1.158 RESID 50 (V): N 121.957 121.957 123.488 -1.531 RESID 50 (V): HA 5.185 5.185 5.128 0.057 RESID 50 (V): C 173.714 173.714 174.444 -0.730 RESID 50 (V): CA 60.314 60.314 60.568 -0.254 RESID 50 (V): CB 36.154 36.154 33.099 3.055 RESID 50 (V): H 8.687 8.687 8.713 -0.026 RESID 51 (L): N 129.580 129.580 129.534 0.046 RESID 51 (L): HA 4.389 4.389 4.691 -0.302 RESID 51 (L): C 174.427 174.427 174.536 -0.109 RESID 51 (L): CA 53.536 53.536 52.740 0.796 RESID 51 (L): CB 42.056 42.056 42.819 -0.763 RESID 51 (L): H 8.380 8.380 7.494 0.886 RESID 52 (R): N 125.706 125.706 126.197 -0.491 RESID 52 (R): HA 5.255 5.255 4.881 0.374 RESID 52 (R): C 174.981 174.981 174.706 0.275 RESID 52 (R): CA 53.992 53.992 54.028 -0.036 RESID 52 (R): CB 33.497 33.497 32.194 1.303 RESID 52 (R): H 8.956 8.956 8.597 0.359 RESID 53 (V): N 123.212 123.212 125.840 -2.628 RESID 53 (V): HA 4.619 4.619 4.093 0.526 RESID 53 (V): C 175.124 175.124 174.723 0.401 RESID 53 (V): CA 61.092 61.092 61.510 -0.417 RESID 53 (V): CB 34.527 34.527 31.450 3.078 RESID 53 (V): H 8.511 8.511 8.218 0.293 RESID 54 (Q): N 126.653 126.653 128.899 -2.246 RESID 54 (Q): HA 4.518 4.518 4.151 0.367 RESID 54 (Q): C 176.296 176.296 175.698 0.598 RESID 54 (Q): CA 55.022 55.022 56.255 -1.233 RESID 54 (Q): CB 29.749 29.749 28.194 1.555 RESID 54 (Q): H 8.509 8.509 8.046 0.463 RESID 55 (G): N 114.559 114.559 111.678 2.881 RESID 55 (G): C 174.585 174.585 172.979 1.606 RESID 55 (G): CA 47.319 47.319 44.487 2.832 RESID 55 (G): H 8.420 8.420 7.833 0.587 RESID 56 (A): N 122.793 122.793 123.020 -0.227 RESID 56 (A): HA 4.088 4.088 4.446 -0.358 RESID 56 (A): C 177.120 177.120 175.704 1.416 RESID 56 (A): CA 53.051 53.051 52.115 0.936 RESID 56 (A): CB 18.051 18.051 19.389 -1.338 RESID 56 (A): H 8.977 8.977 7.833 1.144 RESID 57 (R): N 122.118 122.118 123.635 -1.517 RESID 57 (R): HA 4.751 4.751 4.443 0.308 RESID 57 (R): C 177.231 177.231 175.777 1.454 RESID 57 (R): CA 53.236 53.236 57.429 -4.193 RESID 57 (R): CB 33.526 33.526 31.728 1.798 RESID 57 (R): H 9.709 9.709 8.742 0.967 RESID 59 (G): C 174.202 174.202 175.004 -0.802 RESID 59 (G): CA 45.899 45.899 45.530 0.369 RESID 60 (D): N 116.489 116.489 121.305 -4.816 RESID 60 (D): HA 4.671 4.671 4.567 0.104 RESID 60 (D): C 176.692 176.692 175.991 0.701 RESID 60 (D): CA 54.854 54.854 55.492 -0.638 RESID 60 (D): CB 41.130 41.130 41.136 -0.007 RESID 60 (D): H 8.300 8.300 8.152 0.148 RESID 61 (A): N 122.793 122.793 121.392 1.401 RESID 61 (A): HA 4.105 4.105 4.508 -0.403 RESID 61 (A): C 176.581 176.581 176.877 -0.296 RESID 61 (A): CA 52.732 52.732 52.765 -0.033 RESID 61 (A): CB 19.806 19.806 18.769 1.037 RESID 61 (A): H 7.551 7.551 7.259 0.292 RESID 62 (G): N 108.029 108.029 112.645 -4.616 RESID 62 (G): C 171.274 171.274 172.456 -1.182 RESID 62 (G): CA 44.826 44.826 45.415 -0.589 RESID 62 (G): H 8.720 8.720 8.210 0.510 RESID 63 (E): N 122.343 122.343 121.267 1.076 RESID 63 (E): HA 5.134 5.134 5.443 -0.309 RESID 63 (E): C 175.900 175.900 175.980 -0.080 RESID 63 (E): CA 55.309 55.309 55.056 0.253 RESID 63 (E): CB 31.183 31.183 29.972 1.211 RESID 63 (E): H 9.038 9.038 8.529 0.509 RESID 64 (Y): N 128.776 128.776 125.330 3.446 RESID 64 (Y): HA 5.769 5.769 5.266 0.503 RESID 64 (Y): C 174.157 174.157 175.670 -1.513 RESID 64 (Y): CA 56.596 56.596 57.128 -0.532 RESID 64 (Y): CB 40.857 40.857 39.605 1.252 RESID 64 (Y): H 9.984 9.984 9.128 0.856 RESID 65 (L): N 125.560 125.560 126.971 -1.411 RESID 65 (L): HA 5.360 5.360 4.981 0.379 RESID 65 (L): C 174.617 174.617 176.355 -1.738 RESID 65 (L): CA 53.294 53.294 54.260 -0.966 RESID 65 (L): CB 46.296 46.296 42.860 3.436 RESID 65 (L): H 9.385 9.385 9.015 0.370 RESID 66 (C): N 127.135 127.135 129.786 -2.651 RESID 66 (C): HA 3.994 3.994 4.300 -0.306 RESID 66 (C): C 172.383 172.383 173.920 -1.537 RESID 66 (C): CA 57.828 57.828 57.112 0.716 RESID 66 (C): CB 26.535 26.535 27.310 -0.775 RESID 66 (C): H 9.102 9.102 9.161 -0.059 RESID 67 (D): N 129.420 129.420 129.187 0.233 RESID 67 (D): HA 4.953 4.953 4.652 0.301 RESID 67 (D): C 173.128 173.128 174.591 -1.463 RESID 67 (D): CA 53.459 53.459 53.103 0.356 RESID 67 (D): CB 44.249 44.249 41.523 2.726 RESID 67 (D): H 9.296 9.296 8.412 0.884 RESID 68 (A): N 129.162 129.162 128.780 0.382 RESID 68 (A): HA 5.054 5.054 4.575 0.479 RESID 68 (A): C 175.108 175.108 175.561 -0.453 RESID 68 (A): CA 49.404 49.404 49.431 -0.027 RESID 68 (A): CB 21.402 21.402 19.153 2.249 RESID 68 (A): H 8.179 8.179 7.657 0.522 RESID 69 (P): HA 4.165 4.165 4.171 -0.007 RESID 69 (P): C 177.840 177.840 177.580 0.260 RESID 69 (P): CA 65.906 65.906 64.624 1.282 RESID 69 (P): CB 31.744 31.744 32.073 -0.329 RESID 70 (Q): N 113.851 113.851 117.064 -3.213 RESID 70 (Q): HA 4.363 4.363 4.262 0.101 RESID 70 (Q): C 174.744 174.744 175.132 -0.388 RESID 70 (Q): CA 55.239 55.239 56.662 -1.423 RESID 70 (Q): CB 29.355 29.355 29.265 0.090 RESID 70 (Q): H 9.053 9.053 8.358 0.695 RESID 71 (D): N 118.081 118.081 117.437 0.644 RESID 71 (D): HA 4.824 4.824 4.638 0.185 RESID 71 (D): C 173.017 173.017 174.605 -1.588 RESID 71 (D): CA 53.992 53.992 53.571 0.421 RESID 71 (D): CB 44.449 44.449 42.068 2.381 RESID 71 (D): H 7.336 7.336 7.988 -0.652 RESID 72 (S): N 114.356 114.356 118.885 -4.529 RESID 72 (S): HA 5.209 5.209 4.660 0.549 RESID 72 (S): C 174.189 174.189 174.150 0.039 RESID 72 (S): CA 57.604 57.604 58.911 -1.308 RESID 72 (S): CB 64.697 64.697 64.000 0.697 RESID 72 (S): H 8.161 8.161 8.375 -0.214 RESID 73 (R): N 122.793 122.793 125.456 -2.663 RESID 73 (R): HA 4.696 4.696 4.600 0.096 RESID 73 (R): C 173.460 173.460 174.267 -0.807 RESID 73 (R): CA 53.404 53.404 54.741 -1.337 RESID 73 (R): CB 33.600 33.600 32.425 1.175 RESID 73 (R): H 8.592 8.592 8.683 -0.091 RESID 74 (I): N 122.343 122.343 125.903 -3.560 RESID 74 (I): HA 5.154 5.154 4.339 0.815 RESID 74 (I): C 175.266 175.266 175.537 -0.271 RESID 74 (I): CA 59.620 59.620 60.337 -0.717 RESID 74 (I): CB 40.889 40.889 38.795 2.094 RESID 74 (I): H 8.262 8.262 8.593 -0.331 RESID 75 (F): N 126.428 126.428 127.508 -1.080 RESID 75 (F): HA 5.524 5.524 5.219 0.305 RESID 75 (F): C 174.680 174.680 175.752 -1.072 RESID 75 (F): CA 55.570 55.570 56.961 -1.391 RESID 75 (F): CB 42.186 42.186 41.387 0.799 RESID 75 (F): H 9.932 9.932 9.014 0.918 RESID 76 (L): N 126.068 126.068 126.433 -0.365 RESID 76 (L): HA 5.124 5.124 4.673 0.451 RESID 76 (L): C 176.138 176.138 175.918 0.220 RESID 76 (L): CA 53.799 53.799 54.327 -0.528 RESID 76 (L): CB 41.851 41.851 41.606 0.245 RESID 76 (L): H 9.091 9.091 9.010 0.081 RESID 77 (V): N 129.130 129.130 126.860 2.270 RESID 77 (V): HA 5.109 5.109 5.008 0.101 RESID 77 (V): C 176.597 176.597 175.738 0.859 RESID 77 (V): CA 61.384 61.384 61.746 -0.362 RESID 77 (V): CB 33.846 33.846 33.019 0.827 RESID 77 (V): H 9.408 9.408 8.439 0.969 RESID 78 (S): N 124.016 124.016 123.012 1.004 RESID 78 (S): HA 4.908 4.908 4.816 0.092 RESID 78 (S): C 172.431 172.431 173.219 -0.788 RESID 78 (S): CA 56.344 56.344 56.822 -0.478 RESID 78 (S): CB 65.164 65.164 64.589 0.575 RESID 78 (S): H 9.125 9.125 8.341 0.784 RESID 79 (V): N 124.402 124.402 127.460 -3.058 RESID 79 (V): HA 4.535 4.535 4.375 0.160 RESID 79 (V): C 174.744 174.744 176.409 -1.665 RESID 79 (V): CA 61.028 61.028 62.253 -1.225 RESID 79 (V): CB 32.741 32.741 30.495 2.246 RESID 79 (V): H 8.638 8.638 8.886 -0.248 RESID 80 (E): N 124.145 124.145 126.286 -2.141 RESID 80 (E): HA 4.561 4.561 4.593 -0.032 RESID 80 (E): C 174.839 174.839 174.843 -0.004 RESID 80 (E): CA 54.664 54.664 54.919 -0.255 RESID 80 (E): CB 32.237 32.237 31.746 0.491 RESID 80 (E): H 8.281 8.281 8.784 -0.503 RESID 81 (E): N 123.244 123.244 118.992 4.252 RESID 81 (E): HA 4.439 4.439 4.141 0.298 RESID 81 (E): C 173.841 173.841 174.447 -0.606 RESID 81 (E): CA 54.611 54.611 55.816 -1.205 RESID 81 (E): CB 29.046 29.046 28.935 0.111 RESID 81 (E): H 8.656 8.656 8.638 0.018 N HA C CA CB H RESID 3 (R): 2.496 0.145 0.281 0.072 -1.217 0.556 RESID 4 (V): 0.091 -0.036 -1.490 0.566 1.036 0.661 RESID 5 (R): 0.362 0.577 0.179 -1.046 0.532 -0.015 RESID 6 (S): -0.253 -0.039 0.529 0.095 0.273 -0.105 RESID 7 (T): 1.704 -0.653 -1.631 1.574 -0.023 -0.231 RESID 8 (P): ----- -0.508 2.273 0.780 1.094 ----- RESID 9 (G): 8.704 ----- 1.207 -0.545 ----- 2.241 RESID 10 (G): -0.905 ----- 0.007 -2.171 ----- 0.533 RESID 11 (D): -0.496 0.185 1.550 0.830 -2.840 0.342 RESID 12 (L): 4.704 -0.062 -0.332 -0.655 -0.554 0.685 RESID 13 (E): 1.339 0.053 -1.516 -0.100 0.314 0.108 RESID 14 (L): -2.063 -0.371 -1.230 -0.825 -1.551 0.339 RESID 15 (V): -4.220 0.257 -0.435 -0.411 1.717 -0.355 RESID 16 (V): 1.011 -0.250 -1.843 -0.248 1.983 0.927 RESID 17 (H): 4.162 0.199 0.531 0.518 1.111 0.093 RESID 18 (L): 5.340 -0.169 -0.682 -0.666 1.125 1.061 RESID 19 (S): 1.185 -0.202 -0.166 1.420 1.249 0.649 RESID 20 (G): -1.931 ----- -0.710 1.270 ----- -0.065 RESID 21 (P): ----- -0.146 -0.218 -0.078 -0.716 ----- RESID 22 (G): -3.514 ----- -0.289 -0.424 ----- -0.215 RESID 23 (G): 1.366 ----- -1.566 -1.452 ----- -0.168 RESID 24 (P): ----- -0.003 -0.149 -0.709 2.933 ----- RESID 25 (V): -2.120 0.420 -0.104 -0.298 1.151 0.282 RESID 26 (R): 0.258 0.048 -1.517 0.304 0.769 0.521 RESID 27 (W): 0.375 0.551 0.065 -0.302 0.004 0.335 RESID 28 (Y): -2.131 0.497 1.019 -1.118 0.174 0.724 RESID 29 (K): 0.410 -0.132 0.103 0.181 0.264 0.241 RESID 30 (D): 3.103 0.192 0.163 0.268 0.962 1.134 RESID 31 (G): -1.993 ----- 0.223 0.045 ----- 0.198 RESID 32 (E): 0.478 -0.054 0.241 0.130 -0.630 0.292 RESID 33 (R): 0.191 -0.184 1.017 -0.007 0.003 0.195 RESID 34 (L): 3.745 0.198 -1.240 -0.324 1.655 0.744 RESID 35 (A): -0.582 -0.018 -1.576 -0.587 1.164 -0.016 RESID 36 (S): -1.712 -0.128 -0.999 -0.993 0.131 -0.215 RESID 37 (Q): 1.066 0.205 -0.907 -1.985 0.699 0.187 RESID 39 (R): ----- -0.013 -0.832 -0.294 -0.040 ----- RESID 40 (V): -1.100 0.113 0.102 -0.194 2.582 -0.039 RESID 41 (Q): -1.097 -0.093 -0.354 -0.695 1.339 0.512 RESID 42 (L): -1.100 -0.082 0.075 -0.248 -1.801 -0.325 RESID 43 (E): 0.140 -0.057 0.290 -0.179 0.525 0.665 RESID 44 (Q): 0.665 -0.141 -0.408 0.158 1.675 -0.038 RESID 45 (A): 1.632 -0.016 0.562 0.083 -2.798 -0.166 RESID 46 (G): ----- ----- ----- 1.342 ----- ----- RESID 47 (A): ----- 0.205 -0.270 -0.521 1.035 ----- RESID 48 (R): -3.274 -0.089 -1.008 0.686 1.236 0.049 RESID 49 (Q): 0.559 -0.255 -0.680 -0.793 -1.130 1.158 RESID 50 (V): -1.531 0.057 -0.730 -0.254 3.055 -0.026 RESID 51 (L): 0.046 -0.302 -0.109 0.796 -0.763 0.886 RESID 52 (R): -0.491 0.374 0.275 -0.036 1.303 0.359 RESID 53 (V): -2.628 0.526 0.401 -0.417 3.078 0.293 RESID 54 (Q): -2.246 0.367 0.598 -1.233 1.555 0.463 RESID 55 (G): 2.881 ----- 1.606 2.832 ----- 0.587 RESID 56 (A): -0.227 -0.358 1.416 0.936 -1.338 1.144 RESID 57 (R): -1.517 0.308 1.454 -4.193 1.798 0.967 RESID 59 (G): ----- ----- -0.802 0.369 ----- ----- RESID 60 (D): -4.816 0.104 0.701 -0.638 -0.007 0.148 RESID 61 (A): 1.401 -0.403 -0.296 -0.033 1.037 0.292 RESID 62 (G): -4.616 ----- -1.182 -0.589 ----- 0.510 RESID 63 (E): 1.076 -0.309 -0.080 0.253 1.211 0.509 RESID 64 (Y): 3.446 0.503 -1.513 -0.532 1.252 0.856 RESID 65 (L): -1.411 0.379 -1.738 -0.966 3.436 0.370 RESID 66 (C): -2.651 -0.306 -1.537 0.716 -0.775 -0.059 RESID 67 (D): 0.233 0.301 -1.463 0.356 2.726 0.884 RESID 68 (A): 0.382 0.479 -0.453 -0.027 2.249 0.522 RESID 69 (P): ----- -0.007 0.260 1.282 -0.329 ----- RESID 70 (Q): -3.213 0.101 -0.388 -1.423 0.090 0.695 RESID 71 (D): 0.644 0.185 -1.588 0.421 2.381 -0.652 RESID 72 (S): -4.529 0.549 0.039 -1.308 0.697 -0.214 RESID 73 (R): -2.663 0.096 -0.807 -1.337 1.175 -0.091 RESID 74 (I): -3.560 0.815 -0.271 -0.717 2.094 -0.331 RESID 75 (F): -1.080 0.305 -1.072 -1.391 0.799 0.918 RESID 76 (L): -0.365 0.451 0.220 -0.528 0.245 0.081 RESID 77 (V): 2.270 0.101 0.859 -0.362 0.827 0.969 RESID 78 (S): 1.004 0.092 -0.788 -0.478 0.575 0.784 RESID 79 (V): -3.058 0.160 -1.665 -1.225 2.246 -0.248 RESID 80 (E): -2.141 -0.032 -0.004 -0.255 0.491 -0.503 RESID 81 (E): 4.252 0.298 -0.606 -1.205 0.111 0.018 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 70 Average Difference: 0.042 +/- 2.619 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 87 Average Difference: -0.072 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 77 Average Difference: 0.282 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 78 Average Difference: 0.242 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.491 ppm Count: 68 Average Difference: -0.719 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 70 Average Difference: -0.338 +/- 0.495 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 120.230 1.052 RESID 2 (T): HA 4.463 4.463 4.230 0.233 RESID 2 (T): C 173.255 173.255 173.497 -0.242 RESID 2 (T): CA 62.056 62.056 62.192 -0.136 RESID 2 (T): CB 70.955 70.955 67.329 3.626 RESID 2 (T): H 8.319 8.319 8.349 -0.030 RESID 3 (R): N 127.535 127.535 126.566 0.969 RESID 3 (R): HA 5.083 5.083 4.439 0.644 RESID 3 (R): C 175.694 175.694 175.304 0.390 RESID 3 (R): CA 55.236 55.236 55.759 -0.523 RESID 3 (R): CB 30.776 30.776 31.599 -0.823 RESID 3 (R): H 8.958 8.958 8.056 0.902 RESID 4 (V): N 125.495 125.495 123.176 2.319 RESID 4 (V): HA 4.332 4.332 4.335 -0.003 RESID 4 (V): C 173.365 173.365 174.612 -1.247 RESID 4 (V): CA 61.473 61.473 60.424 1.049 RESID 4 (V): CB 35.854 35.854 35.493 0.361 RESID 4 (V): H 8.812 8.812 8.319 0.493 RESID 5 (R): N 127.554 127.554 126.114 1.440 RESID 5 (R): HA 5.175 5.175 4.826 0.349 RESID 5 (R): C 175.694 175.694 175.359 0.335 RESID 5 (R): CA 54.373 54.373 55.542 -1.169 RESID 5 (R): CB 31.679 31.679 31.762 -0.083 RESID 5 (R): H 8.712 8.712 8.636 0.076 RESID 6 (S): N 120.281 120.281 118.621 1.660 RESID 6 (S): HA 4.762 4.762 4.787 -0.025 RESID 6 (S): C 173.555 173.555 172.770 0.785 RESID 6 (S): CA 56.428 56.428 56.338 0.090 RESID 6 (S): CB 65.450 65.450 65.426 0.024 RESID 6 (S): H 8.669 8.669 8.545 0.124 RESID 7 (T): N 117.885 117.885 114.709 3.176 RESID 7 (T): HA 4.847 4.847 5.073 -0.226 RESID 7 (T): C 172.748 172.748 172.762 -0.014 RESID 7 (T): CA 59.436 59.436 58.548 0.888 RESID 7 (T): CB 69.938 69.938 69.843 0.095 RESID 7 (T): H 8.362 8.362 8.440 -0.078 RESID 8 (P): HA 4.060 4.060 4.122 -0.062 RESID 8 (P): C 177.966 177.966 177.526 0.440 RESID 8 (P): CA 63.484 63.484 64.078 -0.594 RESID 8 (P): CB 30.986 30.986 30.958 0.028 RESID 9 (G): N 114.800 114.800 113.236 1.564 RESID 9 (G): C 174.870 174.870 175.088 -0.218 RESID 9 (G): CA 45.147 45.147 45.083 0.064 RESID 9 (G): H 9.824 9.824 8.265 1.559 RESID 10 (G): N 109.721 109.721 108.882 0.839 RESID 10 (G): C 171.924 171.924 172.462 -0.538 RESID 10 (G): CA 43.913 43.913 43.698 0.215 RESID 10 (G): H 8.172 8.172 7.664 0.508 RESID 11 (D): N 119.275 119.275 118.743 0.532 RESID 11 (D): HA 5.316 5.316 4.860 0.456 RESID 11 (D): C 176.185 176.185 175.821 0.364 RESID 11 (D): CA 53.404 53.404 53.054 0.349 RESID 11 (D): CB 41.309 41.309 42.111 -0.803 RESID 11 (D): H 8.442 8.442 8.294 0.148 RESID 12 (L): N 125.431 125.431 122.172 3.259 RESID 12 (L): HA 4.426 4.426 4.406 0.020 RESID 12 (L): C 174.934 174.934 175.817 -0.883 RESID 12 (L): CA 53.697 53.697 54.776 -1.079 RESID 12 (L): CB 44.170 44.170 43.881 0.289 RESID 12 (L): H 8.889 8.889 8.147 0.742 RESID 13 (E): N 126.203 126.203 124.745 1.458 RESID 13 (E): HA 4.901 4.901 4.648 0.253 RESID 13 (E): C 173.555 173.555 175.044 -1.489 RESID 13 (E): CA 55.168 55.168 55.209 -0.041 RESID 13 (E): CB 32.489 32.489 32.111 0.378 RESID 13 (E): H 8.469 8.469 8.335 0.134 RESID 14 (L): N 127.480 127.480 129.619 -2.139 RESID 14 (L): HA 4.222 4.222 4.696 -0.474 RESID 14 (L): C 174.221 174.221 175.684 -1.463 RESID 14 (L): CA 52.900 52.900 54.015 -1.115 RESID 14 (L): CB 40.861 40.861 42.516 -1.655 RESID 14 (L): H 9.082 9.082 8.689 0.393 RESID 15 (V): N 122.038 122.038 126.293 -4.255 RESID 15 (V): HA 4.761 4.761 4.395 0.366 RESID 15 (V): C 175.330 175.330 175.892 -0.562 RESID 15 (V): CA 61.468 61.468 62.144 -0.676 RESID 15 (V): CB 33.749 33.749 32.014 1.735 RESID 15 (V): H 8.105 8.105 8.551 -0.446 RESID 16 (V): N 127.741 127.741 128.819 -1.078 RESID 16 (V): HA 4.285 4.285 4.502 -0.217 RESID 16 (V): C 173.555 173.555 174.988 -1.433 RESID 16 (V): CA 61.020 61.020 61.897 -0.877 RESID 16 (V): CB 35.604 35.604 32.703 2.901 RESID 16 (V): H 9.335 9.335 8.372 0.963 RESID 17 (H): N 126.695 126.695 126.332 0.363 RESID 17 (H): HA 5.023 5.023 4.858 0.165 RESID 17 (H): C 175.710 175.710 175.184 0.526 RESID 17 (H): CA 55.225 55.225 54.543 0.682 RESID 17 (H): CB 30.418 30.418 28.716 1.702 RESID 17 (H): H 8.710 8.710 8.845 -0.135 RESID 18 (L): N 124.981 124.981 122.432 2.549 RESID 18 (L): HA 4.311 4.311 4.214 0.097 RESID 18 (L): C 177.357 177.357 177.846 -0.489 RESID 18 (L): CA 54.162 54.162 56.222 -2.060 RESID 18 (L): CB 43.005 43.005 42.449 0.556 RESID 18 (L): H 8.941 8.941 8.495 0.446 RESID 19 (S): N 116.428 116.428 117.016 -0.588 RESID 19 (S): HA 4.280 4.280 4.456 -0.176 RESID 19 (S): C 174.348 174.348 174.867 -0.519 RESID 19 (S): CA 59.696 59.696 59.734 -0.038 RESID 19 (S): CB 63.364 63.364 63.819 -0.455 RESID 19 (S): H 9.513 9.513 8.909 0.604 RESID 20 (G): N 107.975 107.975 109.928 -1.953 RESID 20 (G): C 171.306 171.306 171.800 -0.494 RESID 20 (G): CA 44.193 44.193 43.441 0.752 RESID 20 (G): H 7.532 7.532 7.890 -0.358 RESID 21 (P): HA 4.363 4.363 4.455 -0.092 RESID 21 (P): C 177.141 177.141 176.603 0.538 RESID 21 (P): CA 63.096 63.096 62.279 0.817 RESID 21 (P): CB 32.105 32.105 33.159 -1.054 RESID 22 (G): N 107.827 107.827 105.640 2.187 RESID 22 (G): C 173.270 173.270 172.563 0.707 RESID 22 (G): CA 45.013 45.013 45.281 -0.267 RESID 22 (G): H 8.264 8.264 8.162 0.102 RESID 23 (G): N 108.700 108.700 107.213 1.487 RESID 23 (G): C 170.292 170.292 172.275 -1.983 RESID 23 (G): CA 43.573 43.573 44.498 -0.925 RESID 23 (G): H 7.797 7.797 7.918 -0.121 RESID 24 (P): HA 4.574 4.574 4.583 -0.009 RESID 24 (P): C 175.331 175.331 175.773 -0.442 RESID 24 (P): CA 62.105 62.105 62.319 -0.214 RESID 24 (P): CB 34.842 34.842 33.065 1.777 RESID 25 (V): N 121.565 121.565 119.910 1.655 RESID 25 (V): HA 4.662 4.662 4.412 0.250 RESID 25 (V): C 175.742 175.742 175.853 -0.111 RESID 25 (V): CA 61.384 61.384 61.096 0.288 RESID 25 (V): CB 32.971 32.971 33.886 -0.915 RESID 25 (V): H 8.579 8.579 8.321 0.258 RESID 26 (R): N 127.876 127.876 126.356 1.520 RESID 26 (R): HA 4.582 4.582 4.498 0.084 RESID 26 (R): C 173.144 173.144 174.797 -1.653 RESID 26 (R): CA 54.861 54.861 54.937 -0.076 RESID 26 (R): CB 34.589 34.589 31.923 2.666 RESID 26 (R): H 8.856 8.856 8.454 0.402 RESID 27 (W): N 121.571 121.571 123.856 -2.285 RESID 27 (W): HA 5.986 5.986 5.249 0.737 RESID 27 (W): C 175.932 175.932 175.920 0.012 RESID 27 (W): CA 55.504 55.504 55.602 -0.098 RESID 27 (W): CB 32.584 32.584 31.869 0.715 RESID 27 (W): H 8.858 8.858 8.577 0.281 RESID 28 (Y): N 118.451 118.451 122.154 -3.703 RESID 28 (Y): HA 5.332 5.332 4.916 0.416 RESID 28 (Y): C 175.108 175.108 174.480 0.628 RESID 28 (Y): CA 55.924 55.924 57.133 -1.210 RESID 28 (Y): CB 43.194 43.194 41.445 1.749 RESID 28 (Y): H 9.605 9.605 8.624 0.981 RESID 29 (K): N 120.638 120.638 124.630 -3.992 RESID 29 (K): HA 4.790 4.790 4.646 0.144 RESID 29 (K): C 176.565 176.565 176.841 -0.276 RESID 29 (K): CA 54.496 54.496 53.864 0.632 RESID 29 (K): CB 35.345 35.345 33.389 1.956 RESID 29 (K): H 9.055 9.055 8.824 0.231 RESID 30 (D): N 131.009 131.009 128.100 2.909 RESID 30 (D): HA 4.446 4.446 4.218 0.228 RESID 30 (D): C 176.344 176.344 176.215 0.129 RESID 30 (D): CA 55.846 55.846 55.165 0.681 RESID 30 (D): CB 40.289 40.289 40.090 0.199 RESID 30 (D): H 10.006 10.006 8.782 1.224 RESID 31 (G): N 102.658 102.658 104.130 -1.472 RESID 31 (G): C 173.809 173.809 173.707 0.102 RESID 31 (G): CA 45.127 45.127 44.984 0.143 RESID 31 (G): H 8.903 8.903 8.614 0.289 RESID 32 (E): N 121.796 121.796 122.830 -1.034 RESID 32 (E): HA 4.742 4.742 4.652 0.090 RESID 32 (E): C 175.789 175.789 175.843 -0.054 RESID 32 (E): CA 54.496 54.496 54.789 -0.293 RESID 32 (E): CB 31.161 31.161 31.076 0.085 RESID 32 (E): H 8.152 8.152 7.954 0.198 RESID 33 (R): N 126.589 126.589 125.937 0.652 RESID 33 (R): HA 3.927 3.927 4.401 -0.474 RESID 33 (R): C 176.296 176.296 175.473 0.823 RESID 33 (R): CA 56.344 56.344 56.265 0.079 RESID 33 (R): CB 29.803 29.803 30.408 -0.605 RESID 33 (R): H 8.928 8.928 8.708 0.220 RESID 34 (L): N 127.490 127.490 122.838 4.652 RESID 34 (L): HA 4.597 4.597 4.479 0.118 RESID 34 (L): C 175.361 175.361 176.260 -0.899 RESID 34 (L): CA 53.656 53.656 53.901 -0.245 RESID 34 (L): CB 44.501 44.501 43.313 1.188 RESID 34 (L): H 8.668 8.668 8.042 0.626 RESID 35 (A): N 124.016 124.016 125.749 -1.733 RESID 35 (A): HA 4.549 4.549 4.564 -0.015 RESID 35 (A): C 175.757 175.757 177.117 -1.360 RESID 35 (A): CA 50.039 50.039 50.661 -0.622 RESID 35 (A): CB 21.822 21.822 20.524 1.298 RESID 35 (A): H 8.177 8.177 8.226 -0.049 RESID 36 (S): N 114.574 114.574 116.926 -2.352 RESID 36 (S): HA 4.440 4.440 4.549 -0.109 RESID 36 (S): C 174.005 174.005 174.366 -0.361 RESID 36 (S): CA 57.610 57.610 58.271 -0.661 RESID 36 (S): CB 62.056 62.056 62.176 -0.120 RESID 36 (S): H 8.444 8.444 8.480 -0.036 RESID 37 (Q): N 126.057 126.057 125.074 0.983 RESID 37 (Q): HA 4.452 4.452 4.675 -0.223 RESID 37 (Q): C 175.599 175.599 176.432 -0.833 RESID 37 (Q): CA 55.433 55.433 54.118 1.315 RESID 37 (Q): CB 29.970 29.970 29.971 -0.001 RESID 37 (Q): H 8.477 8.477 8.479 -0.002 RESID 39 (R): HA 4.228 4.228 4.303 -0.075 RESID 39 (R): C 174.776 174.776 176.311 -1.535 RESID 39 (R): CA 57.143 57.143 56.925 0.218 RESID 39 (R): CB 30.504 30.504 30.565 -0.061 RESID 40 (V): N 119.931 119.931 121.321 -1.390 RESID 40 (V): HA 4.602 4.602 4.760 -0.158 RESID 40 (V): C 174.854 174.854 174.695 0.159 RESID 40 (V): CA 61.663 61.663 61.090 0.572 RESID 40 (V): CB 32.800 32.800 30.565 2.235 RESID 40 (V): H 7.662 7.662 7.962 -0.300 RESID 41 (Q): N 125.689 125.689 125.653 0.036 RESID 41 (Q): HA 4.531 4.531 4.582 -0.051 RESID 41 (Q): C 173.952 173.952 174.709 -0.757 RESID 41 (Q): CA 53.656 53.656 54.554 -0.898 RESID 41 (Q): CB 31.817 31.817 30.149 1.668 RESID 41 (Q): H 8.937 8.937 7.974 0.963 RESID 42 (L): N 123.562 123.562 127.494 -3.932 RESID 42 (L): HA 4.984 4.984 4.814 0.170 RESID 42 (L): C 176.565 176.565 176.346 0.219 RESID 42 (L): CA 52.931 52.931 53.534 -0.603 RESID 42 (L): CB 42.474 42.474 41.991 0.483 RESID 42 (L): H 8.231 8.231 8.790 -0.559 RESID 43 (E): N 124.016 124.016 125.798 -1.782 RESID 43 (E): HA 4.656 4.656 4.416 0.240 RESID 43 (E): C 175.346 175.346 175.229 0.117 RESID 43 (E): CA 54.723 54.723 55.185 -0.462 RESID 43 (E): CB 32.841 32.841 30.686 2.155 RESID 43 (E): H 9.309 9.309 8.591 0.718 RESID 44 (Q): N 125.220 125.220 125.519 -0.299 RESID 44 (Q): HA 4.928 4.928 5.030 -0.102 RESID 44 (Q): C 174.332 174.332 175.076 -0.744 RESID 44 (Q): CA 54.832 54.832 55.146 -0.314 RESID 44 (Q): CB 30.726 30.726 29.181 1.545 RESID 44 (Q): H 8.825 8.825 8.750 0.075 RESID 45 (A): N 129.999 129.999 129.278 0.721 RESID 45 (A): HA 4.672 4.672 4.720 -0.048 RESID 45 (A): C 177.056 177.056 177.355 -0.299 RESID 45 (A): CA 50.716 50.716 52.442 -1.726 RESID 45 (A): CB 18.798 18.798 20.085 -1.287 RESID 45 (A): H 8.636 8.636 8.609 0.027 RESID 46 (G): CA 46.885 46.885 45.619 1.266 RESID 47 (A): HA 4.183 4.183 4.349 -0.166 RESID 47 (A): C 176.586 176.586 177.805 -1.219 RESID 47 (A): CA 53.068 53.068 53.267 -0.199 RESID 47 (A): CB 18.714 18.714 19.089 -0.375 RESID 48 (R): N 119.282 119.282 120.634 -1.352 RESID 48 (R): HA 4.635 4.635 4.577 0.058 RESID 48 (R): C 174.348 174.348 175.030 -0.682 RESID 48 (R): CA 55.672 55.672 55.628 0.044 RESID 48 (R): CB 31.413 31.413 30.867 0.545 RESID 48 (R): H 7.725 7.725 8.012 -0.287 RESID 49 (Q): N 125.499 125.499 123.438 2.061 RESID 49 (Q): HA 4.961 4.961 5.222 -0.261 RESID 49 (Q): C 174.427 174.427 174.610 -0.183 RESID 49 (Q): CA 53.404 53.404 53.947 -0.543 RESID 49 (Q): CB 30.133 30.133 32.941 -2.808 RESID 49 (Q): H 9.086 9.086 8.633 0.453 RESID 50 (V): N 121.957 121.957 121.570 0.387 RESID 50 (V): HA 5.185 5.185 5.074 0.111 RESID 50 (V): C 173.714 173.714 174.006 -0.292 RESID 50 (V): CA 60.314 60.314 61.213 -0.899 RESID 50 (V): CB 36.154 36.154 34.713 1.441 RESID 50 (V): H 8.687 8.687 8.698 -0.011 RESID 51 (L): N 129.580 129.580 128.840 0.740 RESID 51 (L): HA 4.389 4.389 5.132 -0.743 RESID 51 (L): C 174.427 174.427 174.778 -0.351 RESID 51 (L): CA 53.536 53.536 52.361 1.175 RESID 51 (L): CB 42.056 42.056 43.563 -1.508 RESID 51 (L): H 8.380 8.380 7.525 0.855 RESID 52 (R): N 125.706 125.706 126.072 -0.366 RESID 52 (R): HA 5.255 5.255 4.751 0.504 RESID 52 (R): C 174.981 174.981 174.502 0.479 RESID 52 (R): CA 53.992 53.992 54.369 -0.377 RESID 52 (R): CB 33.497 33.497 33.316 0.181 RESID 52 (R): H 8.956 8.956 8.433 0.523 RESID 53 (V): N 123.212 123.212 123.224 -0.012 RESID 53 (V): HA 4.619 4.619 4.356 0.263 RESID 53 (V): C 175.124 175.124 175.102 0.022 RESID 53 (V): CA 61.092 61.092 61.321 -0.229 RESID 53 (V): CB 34.527 34.527 32.791 1.736 RESID 53 (V): H 8.511 8.511 8.136 0.375 RESID 54 (Q): N 126.653 126.653 128.209 -1.556 RESID 54 (Q): HA 4.518 4.518 4.188 0.330 RESID 54 (Q): C 176.296 176.296 176.591 -0.295 RESID 54 (Q): CA 55.022 55.022 56.582 -1.560 RESID 54 (Q): CB 29.749 29.749 29.516 0.233 RESID 54 (Q): H 8.509 8.509 8.017 0.492 RESID 55 (G): N 114.559 114.559 113.321 1.238 RESID 55 (G): C 174.585 174.585 173.546 1.039 RESID 55 (G): CA 47.319 47.319 44.988 2.331 RESID 55 (G): H 8.420 8.420 8.216 0.204 RESID 56 (A): N 122.793 122.793 123.686 -0.893 RESID 56 (A): HA 4.088 4.088 4.255 -0.167 RESID 56 (A): C 177.120 177.120 176.852 0.268 RESID 56 (A): CA 53.051 53.051 52.344 0.707 RESID 56 (A): CB 18.051 18.051 18.797 -0.746 RESID 56 (A): H 8.977 8.977 7.812 1.165 RESID 57 (R): N 122.118 122.118 123.923 -1.805 RESID 57 (R): HA 4.751 4.751 4.554 0.197 RESID 57 (R): C 177.231 177.231 175.674 1.557 RESID 57 (R): CA 53.236 53.236 53.530 -0.294 RESID 57 (R): CB 33.526 33.526 32.802 0.724 RESID 57 (R): H 9.709 9.709 8.077 1.632 RESID 59 (G): C 174.202 174.202 174.682 -0.480 RESID 59 (G): CA 45.899 45.899 44.937 0.962 RESID 60 (D): N 116.489 116.489 122.069 -5.580 RESID 60 (D): HA 4.671 4.671 4.547 0.124 RESID 60 (D): C 176.692 176.692 176.224 0.468 RESID 60 (D): CA 54.854 54.854 54.679 0.175 RESID 60 (D): CB 41.130 41.130 41.647 -0.517 RESID 60 (D): H 8.300 8.300 8.169 0.131 RESID 61 (A): N 122.793 122.793 121.815 0.978 RESID 61 (A): HA 4.105 4.105 4.395 -0.290 RESID 61 (A): C 176.581 176.581 176.800 -0.219 RESID 61 (A): CA 52.732 52.732 52.954 -0.222 RESID 61 (A): CB 19.806 19.806 17.521 2.285 RESID 61 (A): H 7.551 7.551 8.070 -0.519 RESID 62 (G): N 108.029 108.029 111.414 -3.385 RESID 62 (G): C 171.274 171.274 172.701 -1.427 RESID 62 (G): CA 44.826 44.826 44.021 0.805 RESID 62 (G): H 8.720 8.720 7.818 0.902 RESID 63 (E): N 122.343 122.343 120.373 1.970 RESID 63 (E): HA 5.134 5.134 5.006 0.128 RESID 63 (E): C 175.900 175.900 175.754 0.146 RESID 63 (E): CA 55.309 55.309 56.427 -1.118 RESID 63 (E): CB 31.183 31.183 29.961 1.222 RESID 63 (E): H 9.038 9.038 8.674 0.364 RESID 64 (Y): N 128.776 128.776 124.409 4.367 RESID 64 (Y): HA 5.769 5.769 5.539 0.230 RESID 64 (Y): C 174.157 174.157 175.888 -1.731 RESID 64 (Y): CA 56.596 56.596 56.892 -0.296 RESID 64 (Y): CB 40.857 40.857 39.941 0.916 RESID 64 (Y): H 9.984 9.984 9.073 0.911 RESID 65 (L): N 125.560 125.560 126.699 -1.139 RESID 65 (L): HA 5.360 5.360 5.038 0.322 RESID 65 (L): C 174.617 174.617 175.641 -1.024 RESID 65 (L): CA 53.294 53.294 53.664 -0.370 RESID 65 (L): CB 46.296 46.296 43.293 3.003 RESID 65 (L): H 9.385 9.385 9.227 0.158 RESID 66 (C): N 127.135 127.135 128.659 -1.524 RESID 66 (C): HA 3.994 3.994 3.362 0.632 RESID 66 (C): C 172.383 172.383 173.765 -1.382 RESID 66 (C): CA 57.828 57.828 57.081 0.747 RESID 66 (C): CB 26.535 26.535 25.315 1.220 RESID 66 (C): H 9.102 9.102 8.621 0.481 RESID 67 (D): N 129.420 129.420 129.121 0.299 RESID 67 (D): HA 4.953 4.953 4.669 0.284 RESID 67 (D): C 173.128 173.128 174.312 -1.184 RESID 67 (D): CA 53.459 53.459 53.554 -0.096 RESID 67 (D): CB 44.249 44.249 42.059 2.190 RESID 67 (D): H 9.296 9.296 8.383 0.913 RESID 68 (A): N 129.162 129.162 128.225 0.937 RESID 68 (A): HA 5.054 5.054 4.622 0.432 RESID 68 (A): C 175.108 175.108 177.064 -1.956 RESID 68 (A): CA 49.404 49.404 49.233 0.170 RESID 68 (A): CB 21.402 21.402 19.302 2.100 RESID 68 (A): H 8.179 8.179 7.859 0.320 RESID 69 (P): HA 4.165 4.165 4.456 -0.291 RESID 69 (P): C 177.840 177.840 175.849 1.991 RESID 69 (P): CA 65.906 65.906 63.834 2.072 RESID 69 (P): CB 31.744 31.744 29.982 1.762 RESID 70 (Q): N 113.851 113.851 117.967 -4.116 RESID 70 (Q): HA 4.363 4.363 4.321 0.042 RESID 70 (Q): C 174.744 174.744 174.754 -0.010 RESID 70 (Q): CA 55.239 55.239 56.541 -1.302 RESID 70 (Q): CB 29.355 29.355 31.048 -1.693 RESID 70 (Q): H 9.053 9.053 7.892 1.161 RESID 71 (D): N 118.081 118.081 120.458 -2.377 RESID 71 (D): HA 4.824 4.824 4.731 0.093 RESID 71 (D): C 173.017 173.017 174.707 -1.690 RESID 71 (D): CA 53.992 53.992 53.752 0.240 RESID 71 (D): CB 44.449 44.449 42.485 1.964 RESID 71 (D): H 7.336 7.336 7.859 -0.523 RESID 72 (S): N 114.356 114.356 119.834 -5.478 RESID 72 (S): HA 5.209 5.209 4.831 0.378 RESID 72 (S): C 174.189 174.189 174.401 -0.212 RESID 72 (S): CA 57.604 57.604 57.815 -0.211 RESID 72 (S): CB 64.697 64.697 64.402 0.295 RESID 72 (S): H 8.161 8.161 8.410 -0.249 RESID 73 (R): N 122.793 122.793 127.053 -4.260 RESID 73 (R): HA 4.696 4.696 4.745 -0.049 RESID 73 (R): C 173.460 173.460 174.803 -1.343 RESID 73 (R): CA 53.404 53.404 54.870 -1.466 RESID 73 (R): CB 33.600 33.600 33.425 0.175 RESID 73 (R): H 8.592 8.592 8.453 0.140 RESID 74 (I): N 122.343 122.343 124.668 -2.325 RESID 74 (I): HA 5.154 5.154 4.240 0.914 RESID 74 (I): C 175.266 175.266 174.861 0.405 RESID 74 (I): CA 59.620 59.620 61.376 -1.756 RESID 74 (I): CB 40.889 40.889 38.905 1.984 RESID 74 (I): H 8.262 8.262 8.656 -0.394 RESID 75 (F): N 126.428 126.428 126.363 0.065 RESID 75 (F): HA 5.524 5.524 5.081 0.443 RESID 75 (F): C 174.680 174.680 175.524 -0.844 RESID 75 (F): CA 55.570 55.570 55.604 -0.034 RESID 75 (F): CB 42.186 42.186 39.478 2.708 RESID 75 (F): H 9.932 9.932 8.803 1.129 RESID 76 (L): N 126.068 126.068 126.751 -0.683 RESID 76 (L): HA 5.124 5.124 4.470 0.654 RESID 76 (L): C 176.138 176.138 176.084 0.054 RESID 76 (L): CA 53.799 53.799 54.571 -0.772 RESID 76 (L): CB 41.851 41.851 41.019 0.832 RESID 76 (L): H 9.091 9.091 8.834 0.257 RESID 77 (V): N 129.130 129.130 126.233 2.897 RESID 77 (V): HA 5.109 5.109 4.829 0.280 RESID 77 (V): C 176.597 176.597 176.127 0.470 RESID 77 (V): CA 61.384 61.384 60.929 0.455 RESID 77 (V): CB 33.846 33.846 32.332 1.514 RESID 77 (V): H 9.408 9.408 7.963 1.445 RESID 78 (S): N 124.016 124.016 124.043 -0.027 RESID 78 (S): HA 4.908 4.908 4.761 0.147 RESID 78 (S): C 172.431 172.431 173.643 -1.212 RESID 78 (S): CA 56.344 56.344 57.034 -0.690 RESID 78 (S): CB 65.164 65.164 64.061 1.103 RESID 78 (S): H 9.125 9.125 8.366 0.759 RESID 79 (V): N 124.402 124.402 127.255 -2.853 RESID 79 (V): HA 4.535 4.535 4.616 -0.081 RESID 79 (V): C 174.744 174.744 175.549 -0.805 RESID 79 (V): CA 61.028 61.028 62.108 -1.080 RESID 79 (V): CB 32.741 32.741 30.700 2.041 RESID 79 (V): H 8.638 8.638 8.959 -0.321 RESID 80 (E): N 124.145 124.145 125.590 -1.445 RESID 80 (E): HA 4.561 4.561 4.658 -0.097 RESID 80 (E): C 174.839 174.839 174.707 0.132 RESID 80 (E): CA 54.664 54.664 55.287 -0.623 RESID 80 (E): CB 32.237 32.237 32.557 -0.320 RESID 80 (E): H 8.281 8.281 8.484 -0.203 RESID 81 (E): N 123.244 123.244 119.653 3.591 RESID 81 (E): HA 4.439 4.439 4.128 0.311 RESID 81 (E): C 173.841 173.841 174.532 -0.691 RESID 81 (E): CA 54.611 54.611 55.844 -1.233 RESID 81 (E): CB 29.046 29.046 29.181 -0.135 RESID 81 (E): H 8.656 8.656 8.665 -0.009 N HA C CA CB H RESID 3 (R): 0.969 0.644 0.390 -0.523 -0.823 0.902 RESID 4 (V): 2.319 -0.003 -1.247 1.049 0.361 0.493 RESID 5 (R): 1.440 0.349 0.335 -1.169 -0.083 0.076 RESID 6 (S): 1.660 -0.025 0.785 0.090 0.024 0.124 RESID 7 (T): 3.176 -0.226 -0.014 0.888 0.095 -0.078 RESID 8 (P): ----- -0.062 0.440 -0.594 0.028 ----- RESID 9 (G): 1.564 ----- -0.218 0.064 ----- 1.559 RESID 10 (G): 0.839 ----- -0.538 0.215 ----- 0.508 RESID 11 (D): 0.532 0.456 0.364 0.349 -0.803 0.148 RESID 12 (L): 3.259 0.020 -0.883 -1.079 0.289 0.742 RESID 13 (E): 1.458 0.253 -1.489 -0.041 0.378 0.134 RESID 14 (L): -2.139 -0.474 -1.463 -1.115 -1.655 0.393 RESID 15 (V): -4.255 0.366 -0.562 -0.676 1.735 -0.446 RESID 16 (V): -1.078 -0.217 -1.433 -0.877 2.901 0.963 RESID 17 (H): 0.363 0.165 0.526 0.682 1.702 -0.135 RESID 18 (L): 2.549 0.097 -0.489 -2.060 0.556 0.446 RESID 19 (S): -0.588 -0.176 -0.519 -0.038 -0.455 0.604 RESID 20 (G): -1.953 ----- -0.494 0.752 ----- -0.358 RESID 21 (P): ----- -0.092 0.538 0.817 -1.054 ----- RESID 22 (G): 2.187 ----- 0.707 -0.267 ----- 0.102 RESID 23 (G): 1.487 ----- -1.983 -0.925 ----- -0.121 RESID 24 (P): ----- -0.009 -0.442 -0.214 1.777 ----- RESID 25 (V): 1.655 0.250 -0.111 0.288 -0.915 0.258 RESID 26 (R): 1.520 0.084 -1.653 -0.076 2.666 0.402 RESID 27 (W): -2.285 0.737 0.012 -0.098 0.715 0.281 RESID 28 (Y): -3.703 0.416 0.628 -1.210 1.749 0.981 RESID 29 (K): -3.992 0.144 -0.276 0.632 1.956 0.231 RESID 30 (D): 2.909 0.228 0.129 0.681 0.199 1.224 RESID 31 (G): -1.472 ----- 0.102 0.143 ----- 0.289 RESID 32 (E): -1.034 0.090 -0.054 -0.293 0.085 0.198 RESID 33 (R): 0.652 -0.474 0.823 0.079 -0.605 0.220 RESID 34 (L): 4.652 0.118 -0.899 -0.245 1.188 0.626 RESID 35 (A): -1.733 -0.015 -1.360 -0.622 1.298 -0.049 RESID 36 (S): -2.352 -0.109 -0.361 -0.661 -0.120 -0.036 RESID 37 (Q): 0.983 -0.223 -0.833 1.315 -0.001 -0.002 RESID 39 (R): ----- -0.075 -1.535 0.218 -0.061 ----- RESID 40 (V): -1.390 -0.158 0.159 0.572 2.235 -0.300 RESID 41 (Q): 0.036 -0.051 -0.757 -0.898 1.668 0.963 RESID 42 (L): -3.932 0.170 0.219 -0.603 0.483 -0.559 RESID 43 (E): -1.782 0.240 0.117 -0.462 2.155 0.718 RESID 44 (Q): -0.299 -0.102 -0.744 -0.314 1.545 0.075 RESID 45 (A): 0.721 -0.048 -0.299 -1.726 -1.287 0.027 RESID 46 (G): ----- ----- ----- 1.266 ----- ----- RESID 47 (A): ----- -0.166 -1.219 -0.199 -0.375 ----- RESID 48 (R): -1.352 0.058 -0.682 0.044 0.545 -0.287 RESID 49 (Q): 2.061 -0.261 -0.183 -0.543 -2.808 0.453 RESID 50 (V): 0.387 0.111 -0.292 -0.899 1.441 -0.011 RESID 51 (L): 0.740 -0.743 -0.351 1.175 -1.508 0.855 RESID 52 (R): -0.366 0.504 0.479 -0.377 0.181 0.523 RESID 53 (V): -0.012 0.263 0.022 -0.229 1.736 0.375 RESID 54 (Q): -1.556 0.330 -0.295 -1.560 0.233 0.492 RESID 55 (G): 1.238 ----- 1.039 2.331 ----- 0.204 RESID 56 (A): -0.893 -0.167 0.268 0.707 -0.746 1.165 RESID 57 (R): -1.805 0.197 1.557 -0.294 0.724 1.632 RESID 59 (G): ----- ----- -0.480 0.962 ----- ----- RESID 60 (D): -5.580 0.124 0.468 0.175 -0.517 0.131 RESID 61 (A): 0.978 -0.290 -0.219 -0.222 2.285 -0.519 RESID 62 (G): -3.385 ----- -1.427 0.805 ----- 0.902 RESID 63 (E): 1.970 0.128 0.146 -1.118 1.222 0.364 RESID 64 (Y): 4.367 0.230 -1.731 -0.296 0.916 0.911 RESID 65 (L): -1.139 0.322 -1.024 -0.370 3.003 0.158 RESID 66 (C): -1.524 0.632 -1.382 0.747 1.220 0.481 RESID 67 (D): 0.299 0.284 -1.184 -0.096 2.190 0.913 RESID 68 (A): 0.937 0.432 -1.956 0.170 2.100 0.320 RESID 69 (P): ----- -0.291 1.991 2.072 1.762 ----- RESID 70 (Q): -4.116 0.042 -0.010 -1.302 -1.693 1.161 RESID 71 (D): -2.377 0.093 -1.690 0.240 1.964 -0.523 RESID 72 (S): -5.478 0.378 -0.212 -0.211 0.295 -0.249 RESID 73 (R): -4.260 -0.049 -1.343 -1.466 0.175 0.140 RESID 74 (I): -2.325 0.914 0.405 -1.756 1.984 -0.394 RESID 75 (F): 0.065 0.443 -0.844 -0.034 2.708 1.129 RESID 76 (L): -0.683 0.654 0.054 -0.772 0.832 0.257 RESID 77 (V): 2.897 0.280 0.470 0.455 1.514 1.445 RESID 78 (S): -0.027 0.147 -1.212 -0.690 1.103 0.759 RESID 79 (V): -2.853 -0.081 -0.805 -1.080 2.041 -0.321 RESID 80 (E): -1.445 -0.097 0.132 -0.623 -0.320 -0.203 RESID 81 (E): 3.591 0.311 -0.691 -1.233 -0.135 -0.009 DATA CS_STAT_INFO N RMS: 2.326 ppm Count: 70 Average Difference: 0.252 +/- 2.329 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 87 Average Difference: -0.096 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 77 Average Difference: 0.348 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 0.853 ppm Count: 78 Average Difference: 0.158 +/- 0.844 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 68 Average Difference: -0.700 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 70 Average Difference: -0.340 +/- 0.518 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 116.666 4.616 RESID 2 (T): HA 4.463 4.463 4.134 0.329 RESID 2 (T): C 173.255 173.255 173.725 -0.470 RESID 2 (T): CA 62.056 62.056 62.297 -0.241 RESID 2 (T): CB 70.955 70.955 68.372 2.583 RESID 2 (T): H 8.319 8.319 8.275 0.044 RESID 3 (R): N 127.535 127.535 124.753 2.782 RESID 3 (R): HA 5.083 5.083 4.896 0.187 RESID 3 (R): C 175.694 175.694 175.206 0.488 RESID 3 (R): CA 55.236 55.236 55.230 0.006 RESID 3 (R): CB 30.776 30.776 33.450 -2.674 RESID 3 (R): H 8.958 8.958 8.342 0.616 RESID 4 (V): N 125.495 125.495 124.390 1.105 RESID 4 (V): HA 4.332 4.332 4.413 -0.081 RESID 4 (V): C 173.365 173.365 174.566 -1.201 RESID 4 (V): CA 61.473 61.473 60.865 0.608 RESID 4 (V): CB 35.854 35.854 35.435 0.419 RESID 4 (V): H 8.812 8.812 8.308 0.504 RESID 5 (R): N 127.554 127.554 128.214 -0.660 RESID 5 (R): HA 5.175 5.175 4.836 0.339 RESID 5 (R): C 175.694 175.694 175.420 0.274 RESID 5 (R): CA 54.373 54.373 55.665 -1.292 RESID 5 (R): CB 31.679 31.679 31.603 0.076 RESID 5 (R): H 8.712 8.712 8.722 -0.010 RESID 6 (S): N 120.281 120.281 119.751 0.530 RESID 6 (S): HA 4.762 4.762 4.770 -0.008 RESID 6 (S): C 173.555 173.555 172.468 1.087 RESID 6 (S): CA 56.428 56.428 56.671 -0.243 RESID 6 (S): CB 65.450 65.450 65.327 0.123 RESID 6 (S): H 8.669 8.669 8.411 0.258 RESID 7 (T): N 117.885 117.885 113.499 4.386 RESID 7 (T): HA 4.847 4.847 5.546 -0.699 RESID 7 (T): C 172.748 172.748 172.342 0.406 RESID 7 (T): CA 59.436 59.436 57.747 1.689 RESID 7 (T): CB 69.938 69.938 71.110 -1.172 RESID 7 (T): H 8.362 8.362 8.436 -0.074 RESID 8 (P): HA 4.060 4.060 4.340 -0.280 RESID 8 (P): C 177.966 177.966 177.896 0.070 RESID 8 (P): CA 63.484 63.484 62.711 0.773 RESID 8 (P): CB 30.986 30.986 32.066 -1.080 RESID 9 (G): N 114.800 114.800 112.705 2.095 RESID 9 (G): C 174.870 174.870 173.874 0.996 RESID 9 (G): CA 45.147 45.147 45.103 0.044 RESID 9 (G): H 9.824 9.824 8.552 1.272 RESID 10 (G): N 109.721 109.721 108.604 1.117 RESID 10 (G): C 171.924 171.924 171.912 0.012 RESID 10 (G): CA 43.913 43.913 45.555 -1.642 RESID 10 (G): H 8.172 8.172 7.611 0.561 RESID 11 (D): N 119.275 119.275 119.621 -0.346 RESID 11 (D): HA 5.316 5.316 5.065 0.251 RESID 11 (D): C 176.185 176.185 174.406 1.779 RESID 11 (D): CA 53.404 53.404 52.661 0.743 RESID 11 (D): CB 41.309 41.309 44.012 -2.703 RESID 11 (D): H 8.442 8.442 8.041 0.401 RESID 12 (L): N 125.431 125.431 119.976 5.455 RESID 12 (L): HA 4.426 4.426 4.631 -0.205 RESID 12 (L): C 174.934 174.934 175.120 -0.186 RESID 12 (L): CA 53.697 53.697 53.807 -0.110 RESID 12 (L): CB 44.170 44.170 45.520 -1.350 RESID 12 (L): H 8.889 8.889 8.403 0.486 RESID 13 (E): N 126.203 126.203 125.893 0.310 RESID 13 (E): HA 4.901 4.901 4.787 0.114 RESID 13 (E): C 173.555 173.555 175.115 -1.560 RESID 13 (E): CA 55.168 55.168 55.179 -0.011 RESID 13 (E): CB 32.489 32.489 31.374 1.115 RESID 13 (E): H 8.469 8.469 8.415 0.054 RESID 14 (L): N 127.480 127.480 129.153 -1.673 RESID 14 (L): HA 4.222 4.222 4.397 -0.175 RESID 14 (L): C 174.221 174.221 175.394 -1.173 RESID 14 (L): CA 52.900 52.900 53.992 -1.092 RESID 14 (L): CB 40.861 40.861 41.557 -0.696 RESID 14 (L): H 9.082 9.082 8.624 0.458 RESID 15 (V): N 122.038 122.038 125.847 -3.809 RESID 15 (V): HA 4.761 4.761 4.899 -0.138 RESID 15 (V): C 175.330 175.330 176.313 -0.983 RESID 15 (V): CA 61.468 61.468 61.210 0.258 RESID 15 (V): CB 33.749 33.749 32.862 0.887 RESID 15 (V): H 8.105 8.105 8.305 -0.200 RESID 16 (V): N 127.741 127.741 123.301 4.440 RESID 16 (V): HA 4.285 4.285 4.714 -0.429 RESID 16 (V): C 173.555 173.555 174.972 -1.417 RESID 16 (V): CA 61.020 61.020 60.093 0.927 RESID 16 (V): CB 35.604 35.604 34.072 1.532 RESID 16 (V): H 9.335 9.335 8.661 0.674 RESID 17 (H): N 126.695 126.695 120.941 5.754 RESID 17 (H): HA 5.023 5.023 4.813 0.210 RESID 17 (H): C 175.710 175.710 175.291 0.419 RESID 17 (H): CA 55.225 55.225 55.005 0.220 RESID 17 (H): CB 30.418 30.418 29.808 0.610 RESID 17 (H): H 8.710 8.710 8.620 0.090 RESID 18 (L): N 124.981 124.981 118.641 6.340 RESID 18 (L): HA 4.311 4.311 4.223 0.088 RESID 18 (L): C 177.357 177.357 177.197 0.160 RESID 18 (L): CA 54.162 54.162 55.112 -0.950 RESID 18 (L): CB 43.005 43.005 41.646 1.359 RESID 18 (L): H 8.941 8.941 7.869 1.072 RESID 19 (S): N 116.428 116.428 116.156 0.272 RESID 19 (S): HA 4.280 4.280 4.480 -0.200 RESID 19 (S): C 174.348 174.348 174.099 0.249 RESID 19 (S): CA 59.696 59.696 58.631 1.065 RESID 19 (S): CB 63.364 63.364 62.911 0.453 RESID 19 (S): H 9.513 9.513 8.515 0.998 RESID 20 (G): N 107.975 107.975 110.468 -2.493 RESID 20 (G): C 171.306 171.306 172.265 -0.959 RESID 20 (G): CA 44.193 44.193 42.429 1.764 RESID 20 (G): H 7.532 7.532 7.430 0.102 RESID 21 (P): HA 4.363 4.363 4.561 -0.198 RESID 21 (P): C 177.141 177.141 177.993 -0.852 RESID 21 (P): CA 63.096 63.096 62.885 0.211 RESID 21 (P): CB 32.105 32.105 33.258 -1.153 RESID 22 (G): N 107.827 107.827 109.021 -1.194 RESID 22 (G): C 173.270 173.270 174.838 -1.568 RESID 22 (G): CA 45.013 45.013 45.630 -0.617 RESID 22 (G): H 8.264 8.264 8.664 -0.400 RESID 23 (G): N 108.700 108.700 110.494 -1.794 RESID 23 (G): C 170.292 170.292 172.568 -2.276 RESID 23 (G): CA 43.573 43.573 44.650 -1.077 RESID 23 (G): H 7.797 7.797 7.806 -0.009 RESID 24 (P): HA 4.574 4.574 4.542 0.032 RESID 24 (P): C 175.331 175.331 175.917 -0.586 RESID 24 (P): CA 62.105 62.105 62.839 -0.734 RESID 24 (P): CB 34.842 34.842 32.259 2.583 RESID 25 (V): N 121.565 121.565 124.213 -2.648 RESID 25 (V): HA 4.662 4.662 4.026 0.636 RESID 25 (V): C 175.742 175.742 176.642 -0.900 RESID 25 (V): CA 61.384 61.384 63.208 -1.824 RESID 25 (V): CB 32.971 32.971 32.130 0.841 RESID 25 (V): H 8.579 8.579 8.495 0.084 RESID 26 (R): N 127.876 127.876 127.276 0.600 RESID 26 (R): HA 4.582 4.582 4.596 -0.014 RESID 26 (R): C 173.144 173.144 175.170 -2.026 RESID 26 (R): CA 54.861 54.861 55.032 -0.171 RESID 26 (R): CB 34.589 34.589 32.693 1.896 RESID 26 (R): H 8.856 8.856 8.428 0.428 RESID 27 (W): N 121.571 121.571 119.320 2.251 RESID 27 (W): HA 5.986 5.986 5.187 0.799 RESID 27 (W): C 175.932 175.932 175.813 0.119 RESID 27 (W): CA 55.504 55.504 56.372 -0.868 RESID 27 (W): CB 32.584 32.584 32.336 0.248 RESID 27 (W): H 8.858 8.858 8.711 0.147 RESID 28 (Y): N 118.451 118.451 121.767 -3.316 RESID 28 (Y): HA 5.332 5.332 4.851 0.481 RESID 28 (Y): C 175.108 175.108 174.986 0.122 RESID 28 (Y): CA 55.924 55.924 56.779 -0.855 RESID 28 (Y): CB 43.194 43.194 42.858 0.336 RESID 28 (Y): H 9.605 9.605 8.954 0.651 RESID 29 (K): N 120.638 120.638 120.547 0.091 RESID 29 (K): HA 4.790 4.790 4.659 0.131 RESID 29 (K): C 176.565 176.565 176.018 0.547 RESID 29 (K): CA 54.496 54.496 55.332 -0.836 RESID 29 (K): CB 35.345 35.345 34.929 0.416 RESID 29 (K): H 9.055 9.055 8.668 0.387 RESID 30 (D): N 131.009 131.009 127.753 3.256 RESID 30 (D): HA 4.446 4.446 4.280 0.166 RESID 30 (D): C 176.344 176.344 176.302 0.042 RESID 30 (D): CA 55.846 55.846 55.848 -0.002 RESID 30 (D): CB 40.289 40.289 40.032 0.257 RESID 30 (D): H 10.006 10.006 8.950 1.056 RESID 31 (G): N 102.658 102.658 105.362 -2.704 RESID 31 (G): C 173.809 173.809 173.776 0.033 RESID 31 (G): CA 45.127 45.127 45.161 -0.034 RESID 31 (G): H 8.903 8.903 8.786 0.117 RESID 32 (E): N 121.796 121.796 122.144 -0.348 RESID 32 (E): HA 4.742 4.742 4.611 0.131 RESID 32 (E): C 175.789 175.789 175.602 0.187 RESID 32 (E): CA 54.496 54.496 54.290 0.206 RESID 32 (E): CB 31.161 31.161 31.012 0.149 RESID 32 (E): H 8.152 8.152 7.909 0.243 RESID 33 (R): N 126.589 126.589 126.473 0.116 RESID 33 (R): HA 3.927 3.927 3.909 0.018 RESID 33 (R): C 176.296 176.296 175.259 1.037 RESID 33 (R): CA 56.344 56.344 55.657 0.687 RESID 33 (R): CB 29.803 29.803 29.575 0.228 RESID 33 (R): H 8.928 8.928 8.403 0.525 RESID 34 (L): N 127.490 127.490 124.100 3.390 RESID 34 (L): HA 4.597 4.597 4.413 0.184 RESID 34 (L): C 175.361 175.361 176.474 -1.113 RESID 34 (L): CA 53.656 53.656 54.233 -0.577 RESID 34 (L): CB 44.501 44.501 42.772 1.729 RESID 34 (L): H 8.668 8.668 8.145 0.523 RESID 35 (A): N 124.016 124.016 123.002 1.014 RESID 35 (A): HA 4.549 4.549 4.595 -0.046 RESID 35 (A): C 175.757 175.757 176.401 -0.644 RESID 35 (A): CA 50.039 50.039 50.416 -0.377 RESID 35 (A): CB 21.822 21.822 20.814 1.008 RESID 35 (A): H 8.177 8.177 7.947 0.230 RESID 36 (S): N 114.574 114.574 115.515 -0.941 RESID 36 (S): HA 4.440 4.440 4.593 -0.153 RESID 36 (S): C 174.005 174.005 174.395 -0.390 RESID 36 (S): CA 57.610 57.610 57.976 -0.366 RESID 36 (S): CB 62.056 62.056 62.753 -0.697 RESID 36 (S): H 8.444 8.444 8.443 0.001 RESID 37 (Q): N 126.057 126.057 125.393 0.664 RESID 37 (Q): HA 4.452 4.452 4.454 -0.002 RESID 37 (Q): C 175.599 175.599 177.105 -1.506 RESID 37 (Q): CA 55.433 55.433 54.423 1.010 RESID 37 (Q): CB 29.970 29.970 30.813 -0.843 RESID 37 (Q): H 8.477 8.477 7.925 0.552 RESID 39 (R): HA 4.228 4.228 4.135 0.093 RESID 39 (R): C 174.776 174.776 176.640 -1.864 RESID 39 (R): CA 57.143 57.143 57.730 -0.587 RESID 39 (R): CB 30.504 30.504 30.109 0.395 RESID 40 (V): N 119.931 119.931 121.003 -1.072 RESID 40 (V): HA 4.602 4.602 4.414 0.188 RESID 40 (V): C 174.854 174.854 174.935 -0.081 RESID 40 (V): CA 61.663 61.663 61.788 -0.125 RESID 40 (V): CB 32.800 32.800 30.413 2.387 RESID 40 (V): H 7.662 7.662 7.945 -0.283 RESID 41 (Q): N 125.689 125.689 126.823 -1.134 RESID 41 (Q): HA 4.531 4.531 4.408 0.123 RESID 41 (Q): C 173.952 173.952 174.563 -0.611 RESID 41 (Q): CA 53.656 53.656 55.100 -1.444 RESID 41 (Q): CB 31.817 31.817 29.249 2.568 RESID 41 (Q): H 8.937 8.937 8.493 0.444 RESID 42 (L): N 123.562 123.562 127.920 -4.358 RESID 42 (L): HA 4.984 4.984 4.943 0.041 RESID 42 (L): C 176.565 176.565 176.633 -0.068 RESID 42 (L): CA 52.931 52.931 53.388 -0.457 RESID 42 (L): CB 42.474 42.474 42.863 -0.389 RESID 42 (L): H 8.231 8.231 8.696 -0.465 RESID 43 (E): N 124.016 124.016 126.417 -2.401 RESID 43 (E): HA 4.656 4.656 4.454 0.202 RESID 43 (E): C 175.346 175.346 175.149 0.197 RESID 43 (E): CA 54.723 54.723 55.401 -0.678 RESID 43 (E): CB 32.841 32.841 29.404 3.437 RESID 43 (E): H 9.309 9.309 8.699 0.610 RESID 44 (Q): N 125.220 125.220 124.548 0.672 RESID 44 (Q): HA 4.928 4.928 4.541 0.387 RESID 44 (Q): C 174.332 174.332 174.883 -0.551 RESID 44 (Q): CA 54.832 54.832 56.019 -1.187 RESID 44 (Q): CB 30.726 30.726 29.689 1.037 RESID 44 (Q): H 8.825 8.825 8.651 0.174 RESID 45 (A): N 129.999 129.999 126.044 3.955 RESID 45 (A): HA 4.672 4.672 4.829 -0.157 RESID 45 (A): C 177.056 177.056 176.064 0.992 RESID 45 (A): CA 50.716 50.716 52.458 -1.742 RESID 45 (A): CB 18.798 18.798 21.540 -2.742 RESID 45 (A): H 8.636 8.636 9.186 -0.550 RESID 46 (G): CA 46.885 46.885 45.265 1.620 RESID 47 (A): HA 4.183 4.183 3.867 0.316 RESID 47 (A): C 176.586 176.586 176.592 -0.006 RESID 47 (A): CA 53.068 53.068 53.813 -0.745 RESID 47 (A): CB 18.714 18.714 18.004 0.710 RESID 48 (R): N 119.282 119.282 124.828 -5.546 RESID 48 (R): HA 4.635 4.635 4.592 0.043 RESID 48 (R): C 174.348 174.348 175.467 -1.119 RESID 48 (R): CA 55.672 55.672 55.393 0.279 RESID 48 (R): CB 31.413 31.413 30.154 1.259 RESID 48 (R): H 7.725 7.725 7.875 -0.150 RESID 49 (Q): N 125.499 125.499 124.997 0.502 RESID 49 (Q): HA 4.961 4.961 5.376 -0.415 RESID 49 (Q): C 174.427 174.427 174.887 -0.460 RESID 49 (Q): CA 53.404 53.404 53.834 -0.430 RESID 49 (Q): CB 30.133 30.133 32.298 -2.165 RESID 49 (Q): H 9.086 9.086 7.881 1.205 RESID 50 (V): N 121.957 121.957 123.446 -1.489 RESID 50 (V): HA 5.185 5.185 5.002 0.183 RESID 50 (V): C 173.714 173.714 174.086 -0.372 RESID 50 (V): CA 60.314 60.314 60.569 -0.255 RESID 50 (V): CB 36.154 36.154 34.211 1.944 RESID 50 (V): H 8.687 8.687 8.464 0.223 RESID 51 (L): N 129.580 129.580 129.017 0.563 RESID 51 (L): HA 4.389 4.389 4.638 -0.249 RESID 51 (L): C 174.427 174.427 174.168 0.259 RESID 51 (L): CA 53.536 53.536 52.367 1.169 RESID 51 (L): CB 42.056 42.056 42.639 -0.583 RESID 51 (L): H 8.380 8.380 8.190 0.190 RESID 52 (R): N 125.706 125.706 127.138 -1.432 RESID 52 (R): HA 5.255 5.255 4.964 0.291 RESID 52 (R): C 174.981 174.981 174.893 0.088 RESID 52 (R): CA 53.992 53.992 54.096 -0.104 RESID 52 (R): CB 33.497 33.497 31.978 1.519 RESID 52 (R): H 8.956 8.956 8.505 0.451 RESID 53 (V): N 123.212 123.212 125.768 -2.556 RESID 53 (V): HA 4.619 4.619 4.082 0.537 RESID 53 (V): C 175.124 175.124 174.724 0.400 RESID 53 (V): CA 61.092 61.092 61.494 -0.402 RESID 53 (V): CB 34.527 34.527 31.583 2.944 RESID 53 (V): H 8.511 8.511 8.261 0.250 RESID 54 (Q): N 126.653 126.653 129.707 -3.054 RESID 54 (Q): HA 4.518 4.518 4.014 0.504 RESID 54 (Q): C 176.296 176.296 176.010 0.286 RESID 54 (Q): CA 55.022 55.022 56.614 -1.592 RESID 54 (Q): CB 29.749 29.749 28.480 1.269 RESID 54 (Q): H 8.509 8.509 8.194 0.315 RESID 55 (G): N 114.559 114.559 113.957 0.602 RESID 55 (G): C 174.585 174.585 173.020 1.565 RESID 55 (G): CA 47.319 47.319 44.733 2.586 RESID 55 (G): H 8.420 8.420 8.233 0.187 RESID 56 (A): N 122.793 122.793 121.953 0.840 RESID 56 (A): HA 4.088 4.088 4.410 -0.322 RESID 56 (A): C 177.120 177.120 176.201 0.919 RESID 56 (A): CA 53.051 53.051 52.612 0.439 RESID 56 (A): CB 18.051 18.051 19.623 -1.572 RESID 56 (A): H 8.977 8.977 7.650 1.327 RESID 57 (R): N 122.118 122.118 122.840 -0.722 RESID 57 (R): HA 4.751 4.751 4.599 0.152 RESID 57 (R): C 177.231 177.231 175.695 1.536 RESID 57 (R): CA 53.236 53.236 57.460 -4.224 RESID 57 (R): CB 33.526 33.526 32.227 1.299 RESID 57 (R): H 9.709 9.709 9.489 0.220 RESID 59 (G): C 174.202 174.202 174.799 -0.597 RESID 59 (G): CA 45.899 45.899 46.605 -0.706 RESID 60 (D): N 116.489 116.489 119.144 -2.655 RESID 60 (D): HA 4.671 4.671 4.544 0.127 RESID 60 (D): C 176.692 176.692 175.475 1.217 RESID 60 (D): CA 54.854 54.854 54.144 0.710 RESID 60 (D): CB 41.130 41.130 40.325 0.805 RESID 60 (D): H 8.300 8.300 8.274 0.026 RESID 61 (A): N 122.793 122.793 123.241 -0.448 RESID 61 (A): HA 4.105 4.105 4.410 -0.305 RESID 61 (A): C 176.581 176.581 176.862 -0.281 RESID 61 (A): CA 52.732 52.732 53.005 -0.273 RESID 61 (A): CB 19.806 19.806 18.866 0.940 RESID 61 (A): H 7.551 7.551 7.370 0.181 RESID 62 (G): N 108.029 108.029 112.658 -4.629 RESID 62 (G): C 171.274 171.274 172.737 -1.463 RESID 62 (G): CA 44.826 44.826 45.233 -0.408 RESID 62 (G): H 8.720 8.720 7.751 0.969 RESID 63 (E): N 122.343 122.343 121.579 0.764 RESID 63 (E): HA 5.134 5.134 5.306 -0.172 RESID 63 (E): C 175.900 175.900 176.333 -0.433 RESID 63 (E): CA 55.309 55.309 55.817 -0.508 RESID 63 (E): CB 31.183 31.183 29.404 1.779 RESID 63 (E): H 9.038 9.038 8.696 0.342 RESID 64 (Y): N 128.776 128.776 124.362 4.414 RESID 64 (Y): HA 5.769 5.769 5.032 0.737 RESID 64 (Y): C 174.157 174.157 175.943 -1.786 RESID 64 (Y): CA 56.596 56.596 57.825 -1.230 RESID 64 (Y): CB 40.857 40.857 40.724 0.133 RESID 64 (Y): H 9.984 9.984 9.159 0.825 RESID 65 (L): N 125.560 125.560 123.329 2.231 RESID 65 (L): HA 5.360 5.360 5.065 0.295 RESID 65 (L): C 174.617 174.617 175.934 -1.317 RESID 65 (L): CA 53.294 53.294 54.179 -0.885 RESID 65 (L): CB 46.296 46.296 44.475 1.821 RESID 65 (L): H 9.385 9.385 8.414 0.971 RESID 66 (C): N 127.135 127.135 128.192 -1.057 RESID 66 (C): HA 3.994 3.994 4.167 -0.173 RESID 66 (C): C 172.383 172.383 173.983 -1.600 RESID 66 (C): CA 57.828 57.828 57.132 0.696 RESID 66 (C): CB 26.535 26.535 26.438 0.097 RESID 66 (C): H 9.102 9.102 8.774 0.328 RESID 67 (D): N 129.420 129.420 128.954 0.466 RESID 67 (D): HA 4.953 4.953 4.517 0.436 RESID 67 (D): C 173.128 173.128 174.626 -1.498 RESID 67 (D): CA 53.459 53.459 53.744 -0.285 RESID 67 (D): CB 44.249 44.249 41.433 2.816 RESID 67 (D): H 9.296 9.296 7.904 1.392 RESID 68 (A): N 129.162 129.162 128.242 0.920 RESID 68 (A): HA 5.054 5.054 4.630 0.424 RESID 68 (A): C 175.108 175.108 175.791 -0.683 RESID 68 (A): CA 49.404 49.404 48.959 0.445 RESID 68 (A): CB 21.402 21.402 19.714 1.688 RESID 68 (A): H 8.179 8.179 7.605 0.574 RESID 69 (P): HA 4.165 4.165 4.255 -0.090 RESID 69 (P): C 177.840 177.840 176.614 1.226 RESID 69 (P): CA 65.906 65.906 64.377 1.529 RESID 69 (P): CB 31.744 31.744 32.219 -0.476 RESID 70 (Q): N 113.851 113.851 116.832 -2.981 RESID 70 (Q): HA 4.363 4.363 4.365 -0.002 RESID 70 (Q): C 174.744 174.744 175.531 -0.787 RESID 70 (Q): CA 55.239 55.239 56.570 -1.331 RESID 70 (Q): CB 29.355 29.355 30.011 -0.656 RESID 70 (Q): H 9.053 9.053 8.165 0.888 RESID 71 (D): N 118.081 118.081 119.358 -1.277 RESID 71 (D): HA 4.824 4.824 4.627 0.197 RESID 71 (D): C 173.017 173.017 174.880 -1.863 RESID 71 (D): CA 53.992 53.992 53.362 0.630 RESID 71 (D): CB 44.449 44.449 41.193 3.256 RESID 71 (D): H 7.336 7.336 7.991 -0.655 RESID 72 (S): N 114.356 114.356 117.754 -3.398 RESID 72 (S): HA 5.209 5.209 4.646 0.563 RESID 72 (S): C 174.189 174.189 174.386 -0.197 RESID 72 (S): CA 57.604 57.604 57.732 -0.128 RESID 72 (S): CB 64.697 64.697 64.725 -0.028 RESID 72 (S): H 8.161 8.161 8.347 -0.186 RESID 73 (R): N 122.793 122.793 122.723 0.070 RESID 73 (R): HA 4.696 4.696 4.642 0.054 RESID 73 (R): C 173.460 173.460 174.447 -0.987 RESID 73 (R): CA 53.404 53.404 53.765 -0.361 RESID 73 (R): CB 33.600 33.600 33.291 0.309 RESID 73 (R): H 8.592 8.592 8.074 0.518 RESID 74 (I): N 122.343 122.343 123.733 -1.390 RESID 74 (I): HA 5.154 5.154 4.697 0.457 RESID 74 (I): C 175.266 175.266 176.029 -0.763 RESID 74 (I): CA 59.620 59.620 60.750 -1.130 RESID 74 (I): CB 40.889 40.889 38.607 2.282 RESID 74 (I): H 8.262 8.262 7.983 0.279 RESID 75 (F): N 126.428 126.428 127.120 -0.692 RESID 75 (F): HA 5.524 5.524 5.034 0.490 RESID 75 (F): C 174.680 174.680 175.996 -1.316 RESID 75 (F): CA 55.570 55.570 56.790 -1.220 RESID 75 (F): CB 42.186 42.186 40.705 1.481 RESID 75 (F): H 9.932 9.932 8.902 1.030 RESID 76 (L): N 126.068 126.068 126.863 -0.795 RESID 76 (L): HA 5.124 5.124 4.532 0.592 RESID 76 (L): C 176.138 176.138 176.143 -0.005 RESID 76 (L): CA 53.799 53.799 54.743 -0.944 RESID 76 (L): CB 41.851 41.851 40.923 0.928 RESID 76 (L): H 9.091 9.091 8.603 0.488 RESID 77 (V): N 129.130 129.130 126.309 2.821 RESID 77 (V): HA 5.109 5.109 4.976 0.133 RESID 77 (V): C 176.597 176.597 175.885 0.712 RESID 77 (V): CA 61.384 61.384 60.864 0.520 RESID 77 (V): CB 33.846 33.846 32.242 1.603 RESID 77 (V): H 9.408 9.408 8.064 1.344 RESID 78 (S): N 124.016 124.016 123.667 0.349 RESID 78 (S): HA 4.908 4.908 4.765 0.143 RESID 78 (S): C 172.431 172.431 174.100 -1.669 RESID 78 (S): CA 56.344 56.344 56.651 -0.307 RESID 78 (S): CB 65.164 65.164 64.495 0.669 RESID 78 (S): H 9.125 9.125 8.392 0.734 RESID 79 (V): N 124.402 124.402 127.568 -3.166 RESID 79 (V): HA 4.535 4.535 4.193 0.342 RESID 79 (V): C 174.744 174.744 176.205 -1.461 RESID 79 (V): CA 61.028 61.028 62.465 -1.437 RESID 79 (V): CB 32.741 32.741 30.400 2.341 RESID 79 (V): H 8.638 8.638 8.927 -0.289 RESID 80 (E): N 124.145 124.145 127.971 -3.826 RESID 80 (E): HA 4.561 4.561 4.708 -0.147 RESID 80 (E): C 174.839 174.839 175.325 -0.486 RESID 80 (E): CA 54.664 54.664 54.057 0.607 RESID 80 (E): CB 32.237 32.237 33.175 -0.938 RESID 80 (E): H 8.281 8.281 8.552 -0.271 RESID 81 (E): N 123.244 123.244 119.358 3.886 RESID 81 (E): HA 4.439 4.439 4.104 0.335 RESID 81 (E): C 173.841 173.841 174.057 -0.216 RESID 81 (E): CA 54.611 54.611 55.661 -1.050 RESID 81 (E): CB 29.046 29.046 28.816 0.230 RESID 81 (E): H 8.656 8.656 8.558 0.098 N HA C CA CB H RESID 3 (R): 2.782 0.187 0.488 0.006 -2.674 0.616 RESID 4 (V): 1.105 -0.081 -1.201 0.608 0.419 0.504 RESID 5 (R): -0.660 0.339 0.274 -1.292 0.076 -0.010 RESID 6 (S): 0.530 -0.008 1.087 -0.243 0.123 0.258 RESID 7 (T): 4.386 -0.699 0.406 1.689 -1.172 -0.074 RESID 8 (P): ----- -0.280 0.070 0.773 -1.080 ----- RESID 9 (G): 2.095 ----- 0.996 0.044 ----- 1.272 RESID 10 (G): 1.117 ----- 0.012 -1.642 ----- 0.561 RESID 11 (D): -0.346 0.251 1.779 0.743 -2.703 0.401 RESID 12 (L): 5.455 -0.205 -0.186 -0.110 -1.350 0.486 RESID 13 (E): 0.310 0.114 -1.560 -0.011 1.115 0.054 RESID 14 (L): -1.673 -0.175 -1.173 -1.092 -0.696 0.458 RESID 15 (V): -3.809 -0.138 -0.983 0.258 0.887 -0.200 RESID 16 (V): 4.440 -0.429 -1.417 0.927 1.532 0.674 RESID 17 (H): 5.754 0.210 0.419 0.220 0.610 0.090 RESID 18 (L): 6.340 0.088 0.160 -0.950 1.359 1.072 RESID 19 (S): 0.272 -0.200 0.249 1.065 0.453 0.998 RESID 20 (G): -2.493 ----- -0.959 1.764 ----- 0.102 RESID 21 (P): ----- -0.198 -0.852 0.211 -1.153 ----- RESID 22 (G): -1.194 ----- -1.568 -0.617 ----- -0.400 RESID 23 (G): -1.794 ----- -2.276 -1.077 ----- -0.009 RESID 24 (P): ----- 0.032 -0.586 -0.734 2.583 ----- RESID 25 (V): -2.648 0.636 -0.900 -1.824 0.841 0.084 RESID 26 (R): 0.600 -0.014 -2.026 -0.171 1.896 0.428 RESID 27 (W): 2.251 0.799 0.119 -0.868 0.248 0.147 RESID 28 (Y): -3.316 0.481 0.122 -0.855 0.336 0.651 RESID 29 (K): 0.091 0.131 0.547 -0.836 0.416 0.387 RESID 30 (D): 3.256 0.166 0.042 -0.002 0.257 1.056 RESID 31 (G): -2.704 ----- 0.033 -0.034 ----- 0.117 RESID 32 (E): -0.348 0.131 0.187 0.206 0.149 0.243 RESID 33 (R): 0.116 0.018 1.037 0.687 0.228 0.525 RESID 34 (L): 3.390 0.184 -1.113 -0.577 1.729 0.523 RESID 35 (A): 1.014 -0.046 -0.644 -0.377 1.008 0.230 RESID 36 (S): -0.941 -0.153 -0.390 -0.366 -0.697 0.001 RESID 37 (Q): 0.664 -0.002 -1.506 1.010 -0.843 0.552 RESID 39 (R): ----- 0.093 -1.864 -0.587 0.395 ----- RESID 40 (V): -1.072 0.188 -0.081 -0.125 2.387 -0.283 RESID 41 (Q): -1.134 0.123 -0.611 -1.444 2.568 0.444 RESID 42 (L): -4.358 0.041 -0.068 -0.457 -0.389 -0.465 RESID 43 (E): -2.401 0.202 0.197 -0.678 3.437 0.610 RESID 44 (Q): 0.672 0.387 -0.551 -1.187 1.037 0.174 RESID 45 (A): 3.955 -0.157 0.992 -1.742 -2.742 -0.550 RESID 46 (G): ----- ----- ----- 1.620 ----- ----- RESID 47 (A): ----- 0.316 -0.006 -0.745 0.710 ----- RESID 48 (R): -5.546 0.043 -1.119 0.279 1.259 -0.150 RESID 49 (Q): 0.502 -0.415 -0.460 -0.430 -2.165 1.205 RESID 50 (V): -1.489 0.183 -0.372 -0.255 1.944 0.223 RESID 51 (L): 0.563 -0.249 0.259 1.169 -0.583 0.190 RESID 52 (R): -1.432 0.291 0.088 -0.104 1.519 0.451 RESID 53 (V): -2.556 0.537 0.400 -0.402 2.944 0.250 RESID 54 (Q): -3.054 0.504 0.286 -1.592 1.269 0.315 RESID 55 (G): 0.602 ----- 1.565 2.586 ----- 0.187 RESID 56 (A): 0.840 -0.322 0.919 0.439 -1.572 1.327 RESID 57 (R): -0.722 0.152 1.536 -4.224 1.299 0.220 RESID 59 (G): ----- ----- -0.597 -0.706 ----- ----- RESID 60 (D): -2.655 0.127 1.217 0.710 0.805 0.026 RESID 61 (A): -0.448 -0.305 -0.281 -0.273 0.940 0.181 RESID 62 (G): -4.629 ----- -1.463 -0.408 ----- 0.969 RESID 63 (E): 0.764 -0.172 -0.433 -0.508 1.779 0.342 RESID 64 (Y): 4.414 0.737 -1.786 -1.230 0.133 0.825 RESID 65 (L): 2.231 0.295 -1.317 -0.885 1.821 0.971 RESID 66 (C): -1.057 -0.173 -1.600 0.696 0.097 0.328 RESID 67 (D): 0.466 0.436 -1.498 -0.285 2.816 1.392 RESID 68 (A): 0.920 0.424 -0.683 0.445 1.688 0.574 RESID 69 (P): ----- -0.090 1.226 1.529 -0.476 ----- RESID 70 (Q): -2.981 -0.002 -0.787 -1.331 -0.656 0.888 RESID 71 (D): -1.277 0.197 -1.863 0.630 3.256 -0.655 RESID 72 (S): -3.398 0.563 -0.197 -0.128 -0.028 -0.186 RESID 73 (R): 0.070 0.054 -0.987 -0.361 0.309 0.518 RESID 74 (I): -1.390 0.457 -0.763 -1.130 2.282 0.279 RESID 75 (F): -0.692 0.490 -1.316 -1.220 1.481 1.030 RESID 76 (L): -0.795 0.592 -0.005 -0.944 0.928 0.488 RESID 77 (V): 2.821 0.133 0.712 0.520 1.603 1.344 RESID 78 (S): 0.349 0.143 -1.669 -0.307 0.669 0.734 RESID 79 (V): -3.166 0.342 -1.461 -1.437 2.341 -0.289 RESID 80 (E): -3.826 -0.147 -0.486 0.607 -0.938 -0.271 RESID 81 (E): 3.886 0.335 -0.216 -1.050 0.230 0.098 DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 70 Average Difference: -0.023 +/- 2.658 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 87 Average Difference: -0.117 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 77 Average Difference: 0.350 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 78 Average Difference: 0.239 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.531 ppm Count: 68 Average Difference: -0.601 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 70 Average Difference: -0.365 +/- 0.467 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 120.008 1.274 RESID 2 (T): HA 4.463 4.463 4.214 0.249 RESID 2 (T): C 173.255 173.255 173.654 -0.399 RESID 2 (T): CA 62.056 62.056 61.942 0.114 RESID 2 (T): CB 70.955 70.955 66.934 4.021 RESID 2 (T): H 8.319 8.319 8.243 0.076 RESID 3 (R): N 127.535 127.535 126.287 1.248 RESID 3 (R): HA 5.083 5.083 4.498 0.585 RESID 3 (R): C 175.694 175.694 175.621 0.073 RESID 3 (R): CA 55.236 55.236 55.898 -0.662 RESID 3 (R): CB 30.776 30.776 31.381 -0.605 RESID 3 (R): H 8.958 8.958 7.946 1.012 RESID 4 (V): N 125.495 125.495 124.480 1.015 RESID 4 (V): HA 4.332 4.332 4.309 0.024 RESID 4 (V): C 173.365 173.365 174.619 -1.254 RESID 4 (V): CA 61.473 61.473 61.174 0.299 RESID 4 (V): CB 35.854 35.854 35.415 0.439 RESID 4 (V): H 8.812 8.812 8.231 0.581 RESID 5 (R): N 127.554 127.554 125.642 1.912 RESID 5 (R): HA 5.175 5.175 5.171 0.004 RESID 5 (R): C 175.694 175.694 175.874 -0.180 RESID 5 (R): CA 54.373 54.373 54.828 -0.455 RESID 5 (R): CB 31.679 31.679 31.767 -0.088 RESID 5 (R): H 8.712 8.712 8.573 0.139 RESID 6 (S): N 120.281 120.281 117.047 3.234 RESID 6 (S): HA 4.762 4.762 4.738 0.024 RESID 6 (S): C 173.555 173.555 173.141 0.414 RESID 6 (S): CA 56.428 56.428 56.751 -0.323 RESID 6 (S): CB 65.450 65.450 65.217 0.233 RESID 6 (S): H 8.669 8.669 8.466 0.203 RESID 7 (T): N 117.885 117.885 114.328 3.557 RESID 7 (T): HA 4.847 4.847 5.187 -0.340 RESID 7 (T): C 172.748 172.748 173.377 -0.629 RESID 7 (T): CA 59.436 59.436 58.356 1.079 RESID 7 (T): CB 69.938 69.938 69.795 0.143 RESID 7 (T): H 8.362 8.362 8.491 -0.129 RESID 8 (P): HA 4.060 4.060 4.563 -0.503 RESID 8 (P): C 177.966 177.966 176.922 1.044 RESID 8 (P): CA 63.484 63.484 63.247 0.237 RESID 8 (P): CB 30.986 30.986 29.867 1.119 RESID 9 (G): N 114.800 114.800 113.785 1.015 RESID 9 (G): C 174.870 174.870 174.568 0.302 RESID 9 (G): CA 45.147 45.147 44.806 0.341 RESID 9 (G): H 9.824 9.824 8.134 1.690 RESID 10 (G): N 109.721 109.721 110.348 -0.627 RESID 10 (G): C 171.924 171.924 173.270 -1.346 RESID 10 (G): CA 43.913 43.913 43.620 0.293 RESID 10 (G): H 8.172 8.172 7.797 0.375 RESID 11 (D): N 119.275 119.275 122.297 -3.022 RESID 11 (D): HA 5.316 5.316 4.697 0.619 RESID 11 (D): C 176.185 176.185 176.026 0.159 RESID 11 (D): CA 53.404 53.404 53.710 -0.306 RESID 11 (D): CB 41.309 41.309 41.308 0.001 RESID 11 (D): H 8.442 8.442 8.414 0.028 RESID 12 (L): N 125.431 125.431 124.191 1.240 RESID 12 (L): HA 4.426 4.426 4.370 0.056 RESID 12 (L): C 174.934 174.934 175.104 -0.170 RESID 12 (L): CA 53.697 53.697 54.413 -0.717 RESID 12 (L): CB 44.170 44.170 42.226 1.944 RESID 12 (L): H 8.889 8.889 8.285 0.604 RESID 13 (E): N 126.203 126.203 128.148 -1.945 RESID 13 (E): HA 4.901 4.901 4.646 0.255 RESID 13 (E): C 173.555 173.555 175.557 -2.002 RESID 13 (E): CA 55.168 55.168 54.775 0.393 RESID 13 (E): CB 32.489 32.489 30.677 1.812 RESID 13 (E): H 8.469 8.469 8.347 0.122 RESID 14 (L): N 127.480 127.480 129.998 -2.518 RESID 14 (L): HA 4.222 4.222 4.611 -0.389 RESID 14 (L): C 174.221 174.221 175.699 -1.478 RESID 14 (L): CA 52.900 52.900 54.135 -1.235 RESID 14 (L): CB 40.861 40.861 42.229 -1.368 RESID 14 (L): H 9.082 9.082 8.672 0.410 RESID 15 (V): N 122.038 122.038 126.397 -4.359 RESID 15 (V): HA 4.761 4.761 4.197 0.564 RESID 15 (V): C 175.330 175.330 175.823 -0.493 RESID 15 (V): CA 61.468 61.468 62.293 -0.825 RESID 15 (V): CB 33.749 33.749 31.404 2.345 RESID 15 (V): H 8.105 8.105 8.557 -0.452 RESID 16 (V): N 127.741 127.741 128.706 -0.965 RESID 16 (V): HA 4.285 4.285 4.483 -0.198 RESID 16 (V): C 173.555 173.555 174.778 -1.223 RESID 16 (V): CA 61.020 61.020 61.841 -0.821 RESID 16 (V): CB 35.604 35.604 32.623 2.981 RESID 16 (V): H 9.335 9.335 8.403 0.932 RESID 17 (H): N 126.695 126.695 123.652 3.043 RESID 17 (H): HA 5.023 5.023 5.102 -0.079 RESID 17 (H): C 175.710 175.710 175.311 0.399 RESID 17 (H): CA 55.225 55.225 55.128 0.097 RESID 17 (H): CB 30.418 30.418 29.823 0.595 RESID 17 (H): H 8.710 8.710 8.688 0.022 RESID 18 (L): N 124.981 124.981 119.220 5.761 RESID 18 (L): HA 4.311 4.311 4.260 0.051 RESID 18 (L): C 177.357 177.357 177.213 0.144 RESID 18 (L): CA 54.162 54.162 55.033 -0.871 RESID 18 (L): CB 43.005 43.005 41.753 1.252 RESID 18 (L): H 8.941 8.941 7.840 1.101 RESID 19 (S): N 116.428 116.428 115.817 0.611 RESID 19 (S): HA 4.280 4.280 4.474 -0.194 RESID 19 (S): C 174.348 174.348 174.382 -0.034 RESID 19 (S): CA 59.696 59.696 59.241 0.455 RESID 19 (S): CB 63.364 63.364 63.572 -0.208 RESID 19 (S): H 9.513 9.513 8.314 1.199 RESID 20 (G): N 107.975 107.975 109.860 -1.885 RESID 20 (G): C 171.306 171.306 172.300 -0.994 RESID 20 (G): CA 44.193 44.193 42.759 1.434 RESID 20 (G): H 7.532 7.532 7.808 -0.276 RESID 21 (P): HA 4.363 4.363 4.299 0.064 RESID 21 (P): C 177.141 177.141 177.250 -0.109 RESID 21 (P): CA 63.096 63.096 63.076 0.020 RESID 21 (P): CB 32.105 32.105 31.967 0.138 RESID 22 (G): N 107.827 107.827 113.985 -6.158 RESID 22 (G): C 173.270 173.270 174.184 -0.914 RESID 22 (G): CA 45.013 45.013 45.780 -0.767 RESID 22 (G): H 8.264 8.264 8.294 -0.030 RESID 23 (G): N 108.700 108.700 108.959 -0.259 RESID 23 (G): C 170.292 170.292 172.869 -2.577 RESID 23 (G): CA 43.573 43.573 44.714 -1.141 RESID 23 (G): H 7.797 7.797 8.189 -0.392 RESID 24 (P): HA 4.574 4.574 4.675 -0.101 RESID 24 (P): C 175.331 175.331 176.286 -0.955 RESID 24 (P): CA 62.105 62.105 62.413 -0.308 RESID 24 (P): CB 34.842 34.842 32.610 2.232 RESID 25 (V): N 121.565 121.565 122.701 -1.136 RESID 25 (V): HA 4.662 4.662 3.889 0.773 RESID 25 (V): C 175.742 175.742 176.138 -0.396 RESID 25 (V): CA 61.384 61.384 63.641 -2.257 RESID 25 (V): CB 32.971 32.971 31.971 1.000 RESID 25 (V): H 8.579 8.579 8.060 0.519 RESID 26 (R): N 127.876 127.876 127.269 0.607 RESID 26 (R): HA 4.582 4.582 4.432 0.150 RESID 26 (R): C 173.144 173.144 174.959 -1.815 RESID 26 (R): CA 54.861 54.861 54.801 0.060 RESID 26 (R): CB 34.589 34.589 31.994 2.595 RESID 26 (R): H 8.856 8.856 8.454 0.402 RESID 27 (W): N 121.571 121.571 125.109 -3.538 RESID 27 (W): HA 5.986 5.986 5.010 0.976 RESID 27 (W): C 175.932 175.932 175.808 0.124 RESID 27 (W): CA 55.504 55.504 56.144 -0.639 RESID 27 (W): CB 32.584 32.584 31.289 1.295 RESID 27 (W): H 8.858 8.858 8.536 0.322 RESID 28 (Y): N 118.451 118.451 122.034 -3.583 RESID 28 (Y): HA 5.332 5.332 4.981 0.351 RESID 28 (Y): C 175.108 175.108 174.531 0.577 RESID 28 (Y): CA 55.924 55.924 57.059 -1.135 RESID 28 (Y): CB 43.194 43.194 42.712 0.482 RESID 28 (Y): H 9.605 9.605 8.928 0.677 RESID 29 (K): N 120.638 120.638 120.941 -0.303 RESID 29 (K): HA 4.790 4.790 4.865 -0.075 RESID 29 (K): C 176.565 176.565 176.541 0.024 RESID 29 (K): CA 54.496 54.496 54.269 0.227 RESID 29 (K): CB 35.345 35.345 35.369 -0.024 RESID 29 (K): H 9.055 9.055 8.949 0.106 RESID 30 (D): N 131.009 131.009 127.355 3.654 RESID 30 (D): HA 4.446 4.446 4.281 0.165 RESID 30 (D): C 176.344 176.344 176.189 0.155 RESID 30 (D): CA 55.846 55.846 55.716 0.130 RESID 30 (D): CB 40.289 40.289 39.864 0.426 RESID 30 (D): H 10.006 10.006 8.830 1.176 RESID 31 (G): N 102.658 102.658 105.256 -2.598 RESID 31 (G): C 173.809 173.809 173.594 0.215 RESID 31 (G): CA 45.127 45.127 45.101 0.026 RESID 31 (G): H 8.903 8.903 8.735 0.168 RESID 32 (E): N 121.796 121.796 121.221 0.575 RESID 32 (E): HA 4.742 4.742 4.759 -0.017 RESID 32 (E): C 175.789 175.789 175.588 0.201 RESID 32 (E): CA 54.496 54.496 54.388 0.108 RESID 32 (E): CB 31.161 31.161 31.744 -0.583 RESID 32 (E): H 8.152 8.152 7.807 0.345 RESID 33 (R): N 126.589 126.589 125.621 0.968 RESID 33 (R): HA 3.927 3.927 4.348 -0.421 RESID 33 (R): C 176.296 176.296 175.217 1.079 RESID 33 (R): CA 56.344 56.344 56.309 0.035 RESID 33 (R): CB 29.803 29.803 30.320 -0.517 RESID 33 (R): H 8.928 8.928 8.827 0.101 RESID 34 (L): N 127.490 127.490 123.018 4.472 RESID 34 (L): HA 4.597 4.597 4.490 0.107 RESID 34 (L): C 175.361 175.361 175.826 -0.465 RESID 34 (L): CA 53.656 53.656 54.182 -0.526 RESID 34 (L): CB 44.501 44.501 42.886 1.615 RESID 34 (L): H 8.668 8.668 7.899 0.769 RESID 35 (A): N 124.016 124.016 122.036 1.980 RESID 35 (A): HA 4.549 4.549 4.620 -0.071 RESID 35 (A): C 175.757 175.757 175.618 0.139 RESID 35 (A): CA 50.039 50.039 50.906 -0.867 RESID 35 (A): CB 21.822 21.822 21.662 0.160 RESID 35 (A): H 8.177 8.177 8.220 -0.043 RESID 36 (S): N 114.574 114.574 116.889 -2.315 RESID 36 (S): HA 4.440 4.440 4.850 -0.410 RESID 36 (S): C 174.005 174.005 174.417 -0.412 RESID 36 (S): CA 57.610 57.610 58.113 -0.503 RESID 36 (S): CB 62.056 62.056 63.411 -1.355 RESID 36 (S): H 8.444 8.444 8.428 0.016 RESID 37 (Q): N 126.057 126.057 126.806 -0.749 RESID 37 (Q): HA 4.452 4.452 4.423 0.029 RESID 37 (Q): C 175.599 175.599 176.135 -0.536 RESID 37 (Q): CA 55.433 55.433 56.882 -1.449 RESID 37 (Q): CB 29.970 29.970 29.328 0.642 RESID 37 (Q): H 8.477 8.477 8.240 0.237 RESID 39 (R): HA 4.228 4.228 4.400 -0.172 RESID 39 (R): C 174.776 174.776 176.254 -1.478 RESID 39 (R): CA 57.143 57.143 57.431 -0.288 RESID 39 (R): CB 30.504 30.504 30.924 -0.420 RESID 40 (V): N 119.931 119.931 119.460 0.471 RESID 40 (V): HA 4.602 4.602 4.153 0.449 RESID 40 (V): C 174.854 174.854 174.729 0.125 RESID 40 (V): CA 61.663 61.663 61.929 -0.267 RESID 40 (V): CB 32.800 32.800 29.667 3.133 RESID 40 (V): H 7.662 7.662 7.820 -0.158 RESID 41 (Q): N 125.689 125.689 127.779 -2.090 RESID 41 (Q): HA 4.531 4.531 4.532 -0.001 RESID 41 (Q): C 173.952 173.952 174.334 -0.382 RESID 41 (Q): CA 53.656 53.656 54.246 -0.590 RESID 41 (Q): CB 31.817 31.817 29.413 2.404 RESID 41 (Q): H 8.937 8.937 8.477 0.460 RESID 42 (L): N 123.562 123.562 127.556 -3.994 RESID 42 (L): HA 4.984 4.984 4.736 0.248 RESID 42 (L): C 176.565 176.565 176.203 0.362 RESID 42 (L): CA 52.931 52.931 53.478 -0.547 RESID 42 (L): CB 42.474 42.474 42.892 -0.418 RESID 42 (L): H 8.231 8.231 8.641 -0.410 RESID 43 (E): N 124.016 124.016 126.453 -2.437 RESID 43 (E): HA 4.656 4.656 4.450 0.206 RESID 43 (E): C 175.346 175.346 175.137 0.209 RESID 43 (E): CA 54.723 54.723 54.797 -0.074 RESID 43 (E): CB 32.841 32.841 30.878 1.963 RESID 43 (E): H 9.309 9.309 8.624 0.685 RESID 44 (Q): N 125.220 125.220 125.975 -0.755 RESID 44 (Q): HA 4.928 4.928 4.787 0.141 RESID 44 (Q): C 174.332 174.332 175.285 -0.953 RESID 44 (Q): CA 54.832 54.832 55.503 -0.671 RESID 44 (Q): CB 30.726 30.726 28.310 2.416 RESID 44 (Q): H 8.825 8.825 8.795 0.030 RESID 45 (A): N 129.999 129.999 128.267 1.732 RESID 45 (A): HA 4.672 4.672 4.664 0.008 RESID 45 (A): C 177.056 177.056 177.201 -0.145 RESID 45 (A): CA 50.716 50.716 50.655 0.061 RESID 45 (A): CB 18.798 18.798 20.982 -2.184 RESID 45 (A): H 8.636 8.636 8.074 0.562 RESID 46 (G): CA 46.885 46.885 46.361 0.524 RESID 47 (A): HA 4.183 4.183 4.288 -0.105 RESID 47 (A): C 176.586 176.586 178.132 -1.546 RESID 47 (A): CA 53.068 53.068 53.098 -0.030 RESID 47 (A): CB 18.714 18.714 19.345 -0.631 RESID 48 (R): N 119.282 119.282 120.431 -1.149 RESID 48 (R): HA 4.635 4.635 4.320 0.315 RESID 48 (R): C 174.348 174.348 175.041 -0.693 RESID 48 (R): CA 55.672 55.672 54.919 0.753 RESID 48 (R): CB 31.413 31.413 29.818 1.595 RESID 48 (R): H 7.725 7.725 8.037 -0.312 RESID 49 (Q): N 125.499 125.499 124.775 0.724 RESID 49 (Q): HA 4.961 4.961 4.772 0.189 RESID 49 (Q): C 174.427 174.427 174.852 -0.425 RESID 49 (Q): CA 53.404 53.404 54.221 -0.817 RESID 49 (Q): CB 30.133 30.133 30.313 -0.180 RESID 49 (Q): H 9.086 9.086 7.773 1.313 RESID 50 (V): N 121.957 121.957 124.869 -2.912 RESID 50 (V): HA 5.185 5.185 5.072 0.113 RESID 50 (V): C 173.714 173.714 174.237 -0.523 RESID 50 (V): CA 60.314 60.314 60.492 -0.178 RESID 50 (V): CB 36.154 36.154 33.343 2.811 RESID 50 (V): H 8.687 8.687 8.207 0.480 RESID 51 (L): N 129.580 129.580 129.895 -0.315 RESID 51 (L): HA 4.389 4.389 4.783 -0.394 RESID 51 (L): C 174.427 174.427 174.762 -0.335 RESID 51 (L): CA 53.536 53.536 52.649 0.887 RESID 51 (L): CB 42.056 42.056 42.134 -0.078 RESID 51 (L): H 8.380 8.380 7.616 0.764 RESID 52 (R): N 125.706 125.706 127.779 -2.073 RESID 52 (R): HA 5.255 5.255 4.881 0.374 RESID 52 (R): C 174.981 174.981 175.246 -0.265 RESID 52 (R): CA 53.992 53.992 54.060 -0.068 RESID 52 (R): CB 33.497 33.497 31.480 2.017 RESID 52 (R): H 8.956 8.956 8.683 0.273 RESID 53 (V): N 123.212 123.212 126.910 -3.698 RESID 53 (V): HA 4.619 4.619 4.280 0.339 RESID 53 (V): C 175.124 175.124 175.788 -0.664 RESID 53 (V): CA 61.092 61.092 61.805 -0.713 RESID 53 (V): CB 34.527 34.527 30.911 3.616 RESID 53 (V): H 8.511 8.511 8.479 0.032 RESID 54 (Q): N 126.653 126.653 129.429 -2.776 RESID 54 (Q): HA 4.518 4.518 4.123 0.395 RESID 54 (Q): C 176.296 176.296 176.442 -0.146 RESID 54 (Q): CA 55.022 55.022 56.992 -1.970 RESID 54 (Q): CB 29.749 29.749 28.740 1.009 RESID 54 (Q): H 8.509 8.509 8.310 0.199 RESID 55 (G): N 114.559 114.559 110.161 4.398 RESID 55 (G): C 174.585 174.585 173.750 0.835 RESID 55 (G): CA 47.319 47.319 44.744 2.575 RESID 55 (G): H 8.420 8.420 8.899 -0.478 RESID 56 (A): N 122.793 122.793 123.693 -0.900 RESID 56 (A): HA 4.088 4.088 4.433 -0.345 RESID 56 (A): C 177.120 177.120 176.989 0.131 RESID 56 (A): CA 53.051 53.051 51.667 1.384 RESID 56 (A): CB 18.051 18.051 19.521 -1.470 RESID 56 (A): H 8.977 8.977 7.845 1.132 RESID 57 (R): N 122.118 122.118 125.652 -3.534 RESID 57 (R): HA 4.751 4.751 4.426 0.325 RESID 57 (R): C 177.231 177.231 177.950 -0.719 RESID 57 (R): CA 53.236 53.236 54.573 -1.337 RESID 57 (R): CB 33.526 33.526 30.651 2.875 RESID 57 (R): H 9.709 9.709 8.481 1.228 RESID 59 (G): C 174.202 174.202 174.818 -0.616 RESID 59 (G): CA 45.899 45.899 46.195 -0.296 RESID 60 (D): N 116.489 116.489 120.198 -3.709 RESID 60 (D): HA 4.671 4.671 4.711 -0.040 RESID 60 (D): C 176.692 176.692 175.226 1.466 RESID 60 (D): CA 54.854 54.854 54.502 0.352 RESID 60 (D): CB 41.130 41.130 41.183 -0.053 RESID 60 (D): H 8.300 8.300 7.799 0.501 RESID 61 (A): N 122.793 122.793 123.311 -0.518 RESID 61 (A): HA 4.105 4.105 4.399 -0.294 RESID 61 (A): C 176.581 176.581 176.576 0.005 RESID 61 (A): CA 52.732 52.732 52.568 0.164 RESID 61 (A): CB 19.806 19.806 18.421 1.385 RESID 61 (A): H 7.551 7.551 7.263 0.288 RESID 62 (G): N 108.029 108.029 111.492 -3.463 RESID 62 (G): C 171.274 171.274 172.590 -1.316 RESID 62 (G): CA 44.826 44.826 44.729 0.097 RESID 62 (G): H 8.720 8.720 7.864 0.856 RESID 63 (E): N 122.343 122.343 120.877 1.466 RESID 63 (E): HA 5.134 5.134 5.116 0.018 RESID 63 (E): C 175.900 175.900 175.971 -0.071 RESID 63 (E): CA 55.309 55.309 55.811 -0.502 RESID 63 (E): CB 31.183 31.183 29.264 1.919 RESID 63 (E): H 9.038 9.038 8.668 0.370 RESID 64 (Y): N 128.776 128.776 125.194 3.582 RESID 64 (Y): HA 5.769 5.769 5.128 0.641 RESID 64 (Y): C 174.157 174.157 175.812 -1.655 RESID 64 (Y): CA 56.596 56.596 57.293 -0.697 RESID 64 (Y): CB 40.857 40.857 39.351 1.506 RESID 64 (Y): H 9.984 9.984 9.091 0.893 RESID 65 (L): N 125.560 125.560 126.455 -0.895 RESID 65 (L): HA 5.360 5.360 4.928 0.432 RESID 65 (L): C 174.617 174.617 175.791 -1.174 RESID 65 (L): CA 53.294 53.294 54.037 -0.743 RESID 65 (L): CB 46.296 46.296 43.026 3.270 RESID 65 (L): H 9.385 9.385 8.809 0.576 RESID 66 (C): N 127.135 127.135 128.989 -1.854 RESID 66 (C): HA 3.994 3.994 3.960 0.034 RESID 66 (C): C 172.383 172.383 173.721 -1.338 RESID 66 (C): CA 57.828 57.828 57.023 0.805 RESID 66 (C): CB 26.535 26.535 25.635 0.900 RESID 66 (C): H 9.102 9.102 8.770 0.332 RESID 67 (D): N 129.420 129.420 129.411 0.009 RESID 67 (D): HA 4.953 4.953 4.836 0.117 RESID 67 (D): C 173.128 173.128 174.452 -1.324 RESID 67 (D): CA 53.459 53.459 53.957 -0.498 RESID 67 (D): CB 44.249 44.249 42.839 1.411 RESID 67 (D): H 9.296 9.296 8.303 0.993 RESID 68 (A): N 129.162 129.162 128.220 0.942 RESID 68 (A): HA 5.054 5.054 4.695 0.359 RESID 68 (A): C 175.108 175.108 175.246 -0.138 RESID 68 (A): CA 49.404 49.404 48.640 0.764 RESID 68 (A): CB 21.402 21.402 20.317 1.085 RESID 68 (A): H 8.179 8.179 7.812 0.367 RESID 69 (P): HA 4.165 4.165 4.384 -0.219 RESID 69 (P): C 177.840 177.840 177.402 0.438 RESID 69 (P): CA 65.906 65.906 63.635 2.271 RESID 69 (P): CB 31.744 31.744 32.259 -0.515 RESID 70 (Q): N 113.851 113.851 122.359 -8.508 RESID 70 (Q): HA 4.363 4.363 3.914 0.449 RESID 70 (Q): C 174.744 174.744 175.038 -0.294 RESID 70 (Q): CA 55.239 55.239 58.159 -2.920 RESID 70 (Q): CB 29.355 29.355 27.693 1.662 RESID 70 (Q): H 9.053 9.053 8.897 0.156 RESID 71 (D): N 118.081 118.081 121.417 -3.336 RESID 71 (D): HA 4.824 4.824 4.838 -0.014 RESID 71 (D): C 173.017 173.017 174.741 -1.724 RESID 71 (D): CA 53.992 53.992 53.552 0.440 RESID 71 (D): CB 44.449 44.449 41.749 2.700 RESID 71 (D): H 7.336 7.336 7.975 -0.639 RESID 72 (S): N 114.356 114.356 120.061 -5.705 RESID 72 (S): HA 5.209 5.209 4.563 0.646 RESID 72 (S): C 174.189 174.189 174.273 -0.084 RESID 72 (S): CA 57.604 57.604 58.099 -0.495 RESID 72 (S): CB 64.697 64.697 63.988 0.709 RESID 72 (S): H 8.161 8.161 8.430 -0.269 RESID 73 (R): N 122.793 122.793 127.230 -4.437 RESID 73 (R): HA 4.696 4.696 4.690 0.006 RESID 73 (R): C 173.460 173.460 174.785 -1.325 RESID 73 (R): CA 53.404 53.404 53.305 0.099 RESID 73 (R): CB 33.600 33.600 32.329 1.271 RESID 73 (R): H 8.592 8.592 8.547 0.045 RESID 74 (I): N 122.343 122.343 123.443 -1.100 RESID 74 (I): HA 5.154 5.154 4.293 0.861 RESID 74 (I): C 175.266 175.266 175.069 0.197 RESID 74 (I): CA 59.620 59.620 61.007 -1.387 RESID 74 (I): CB 40.889 40.889 38.762 2.127 RESID 74 (I): H 8.262 8.262 8.056 0.206 RESID 75 (F): N 126.428 126.428 126.437 -0.009 RESID 75 (F): HA 5.524 5.524 5.150 0.374 RESID 75 (F): C 174.680 174.680 175.394 -0.714 RESID 75 (F): CA 55.570 55.570 55.843 -0.273 RESID 75 (F): CB 42.186 42.186 39.614 2.572 RESID 75 (F): H 9.932 9.932 8.919 1.013 RESID 76 (L): N 126.068 126.068 126.439 -0.371 RESID 76 (L): HA 5.124 5.124 4.434 0.690 RESID 76 (L): C 176.138 176.138 176.048 0.090 RESID 76 (L): CA 53.799 53.799 54.551 -0.752 RESID 76 (L): CB 41.851 41.851 41.034 0.817 RESID 76 (L): H 9.091 9.091 8.851 0.240 RESID 77 (V): N 129.130 129.130 126.982 2.148 RESID 77 (V): HA 5.109 5.109 5.041 0.068 RESID 77 (V): C 176.597 176.597 176.204 0.393 RESID 77 (V): CA 61.384 61.384 61.486 -0.102 RESID 77 (V): CB 33.846 33.846 32.409 1.437 RESID 77 (V): H 9.408 9.408 8.287 1.121 RESID 78 (S): N 124.016 124.016 123.872 0.144 RESID 78 (S): HA 4.908 4.908 4.747 0.161 RESID 78 (S): C 172.431 172.431 173.152 -0.721 RESID 78 (S): CA 56.344 56.344 56.519 -0.174 RESID 78 (S): CB 65.164 65.164 64.932 0.232 RESID 78 (S): H 9.125 9.125 8.651 0.474 RESID 79 (V): N 124.402 124.402 127.173 -2.771 RESID 79 (V): HA 4.535 4.535 4.594 -0.059 RESID 79 (V): C 174.744 174.744 176.677 -1.933 RESID 79 (V): CA 61.028 61.028 62.134 -1.106 RESID 79 (V): CB 32.741 32.741 30.877 1.864 RESID 79 (V): H 8.638 8.638 8.891 -0.253 RESID 80 (E): N 124.145 124.145 124.408 -0.263 RESID 80 (E): HA 4.561 4.561 4.619 -0.058 RESID 80 (E): C 174.839 174.839 175.944 -1.105 RESID 80 (E): CA 54.664 54.664 55.847 -1.183 RESID 80 (E): CB 32.237 32.237 31.092 1.145 RESID 80 (E): H 8.281 8.281 8.415 -0.134 RESID 81 (E): N 123.244 123.244 122.295 0.949 RESID 81 (E): HA 4.439 4.439 4.784 -0.345 RESID 81 (E): C 173.841 173.841 174.407 -0.566 RESID 81 (E): CA 54.611 54.611 53.419 1.192 RESID 81 (E): CB 29.046 29.046 30.661 -1.615 RESID 81 (E): H 8.656 8.656 8.042 0.614 N HA C CA CB H RESID 3 (R): 1.248 0.585 0.073 -0.662 -0.605 1.012 RESID 4 (V): 1.015 0.024 -1.254 0.299 0.439 0.581 RESID 5 (R): 1.912 0.004 -0.180 -0.455 -0.088 0.139 RESID 6 (S): 3.234 0.024 0.414 -0.323 0.233 0.203 RESID 7 (T): 3.557 -0.340 -0.629 1.079 0.143 -0.129 RESID 8 (P): ----- -0.503 1.044 0.237 1.119 ----- RESID 9 (G): 1.015 ----- 0.302 0.341 ----- 1.690 RESID 10 (G): -0.627 ----- -1.346 0.293 ----- 0.375 RESID 11 (D): -3.022 0.619 0.159 -0.306 0.001 0.028 RESID 12 (L): 1.240 0.056 -0.170 -0.717 1.944 0.604 RESID 13 (E): -1.945 0.255 -2.002 0.393 1.812 0.122 RESID 14 (L): -2.518 -0.389 -1.478 -1.235 -1.368 0.410 RESID 15 (V): -4.359 0.564 -0.493 -0.825 2.345 -0.452 RESID 16 (V): -0.965 -0.198 -1.223 -0.821 2.981 0.932 RESID 17 (H): 3.043 -0.079 0.399 0.097 0.595 0.022 RESID 18 (L): 5.761 0.051 0.144 -0.871 1.252 1.101 RESID 19 (S): 0.611 -0.194 -0.034 0.455 -0.208 1.199 RESID 20 (G): -1.885 ----- -0.994 1.434 ----- -0.276 RESID 21 (P): ----- 0.064 -0.109 0.020 0.138 ----- RESID 22 (G): -6.158 ----- -0.914 -0.767 ----- -0.030 RESID 23 (G): -0.259 ----- -2.577 -1.141 ----- -0.392 RESID 24 (P): ----- -0.101 -0.955 -0.308 2.232 ----- RESID 25 (V): -1.136 0.773 -0.396 -2.257 1.000 0.519 RESID 26 (R): 0.607 0.150 -1.815 0.060 2.595 0.402 RESID 27 (W): -3.538 0.976 0.124 -0.639 1.295 0.322 RESID 28 (Y): -3.583 0.351 0.577 -1.135 0.482 0.677 RESID 29 (K): -0.303 -0.075 0.024 0.227 -0.024 0.106 RESID 30 (D): 3.654 0.165 0.155 0.130 0.426 1.176 RESID 31 (G): -2.598 ----- 0.215 0.026 ----- 0.168 RESID 32 (E): 0.575 -0.017 0.201 0.108 -0.583 0.345 RESID 33 (R): 0.968 -0.421 1.079 0.035 -0.517 0.101 RESID 34 (L): 4.472 0.107 -0.465 -0.526 1.615 0.769 RESID 35 (A): 1.980 -0.071 0.139 -0.867 0.160 -0.043 RESID 36 (S): -2.315 -0.410 -0.412 -0.503 -1.355 0.016 RESID 37 (Q): -0.749 0.029 -0.536 -1.449 0.642 0.237 RESID 39 (R): ----- -0.172 -1.478 -0.288 -0.420 ----- RESID 40 (V): 0.471 0.449 0.125 -0.267 3.133 -0.158 RESID 41 (Q): -2.090 -0.001 -0.382 -0.590 2.404 0.460 RESID 42 (L): -3.994 0.248 0.362 -0.547 -0.418 -0.410 RESID 43 (E): -2.437 0.206 0.209 -0.074 1.963 0.685 RESID 44 (Q): -0.755 0.141 -0.953 -0.671 2.416 0.030 RESID 45 (A): 1.732 0.008 -0.145 0.061 -2.184 0.562 RESID 46 (G): ----- ----- ----- 0.524 ----- ----- RESID 47 (A): ----- -0.105 -1.546 -0.030 -0.631 ----- RESID 48 (R): -1.149 0.315 -0.693 0.753 1.595 -0.312 RESID 49 (Q): 0.724 0.189 -0.425 -0.817 -0.180 1.313 RESID 50 (V): -2.912 0.113 -0.523 -0.178 2.811 0.480 RESID 51 (L): -0.315 -0.394 -0.335 0.887 -0.078 0.764 RESID 52 (R): -2.073 0.374 -0.265 -0.068 2.017 0.273 RESID 53 (V): -3.698 0.339 -0.664 -0.713 3.616 0.032 RESID 54 (Q): -2.776 0.395 -0.146 -1.970 1.009 0.199 RESID 55 (G): 4.398 ----- 0.835 2.575 ----- -0.478 RESID 56 (A): -0.900 -0.345 0.131 1.384 -1.470 1.132 RESID 57 (R): -3.534 0.325 -0.719 -1.337 2.875 1.228 RESID 59 (G): ----- ----- -0.616 -0.296 ----- ----- RESID 60 (D): -3.709 -0.040 1.466 0.352 -0.053 0.501 RESID 61 (A): -0.518 -0.294 0.005 0.164 1.385 0.288 RESID 62 (G): -3.463 ----- -1.316 0.097 ----- 0.856 RESID 63 (E): 1.466 0.018 -0.071 -0.502 1.919 0.370 RESID 64 (Y): 3.582 0.641 -1.655 -0.697 1.506 0.893 RESID 65 (L): -0.895 0.432 -1.174 -0.743 3.270 0.576 RESID 66 (C): -1.854 0.034 -1.338 0.805 0.900 0.332 RESID 67 (D): 0.009 0.117 -1.324 -0.498 1.411 0.993 RESID 68 (A): 0.942 0.359 -0.138 0.764 1.085 0.367 RESID 69 (P): ----- -0.219 0.438 2.271 -0.515 ----- RESID 70 (Q): -8.508 0.449 -0.294 -2.920 1.662 0.156 RESID 71 (D): -3.336 -0.014 -1.724 0.440 2.700 -0.639 RESID 72 (S): -5.705 0.646 -0.084 -0.495 0.709 -0.269 RESID 73 (R): -4.437 0.006 -1.325 0.099 1.271 0.045 RESID 74 (I): -1.100 0.861 0.197 -1.387 2.127 0.206 RESID 75 (F): -0.009 0.374 -0.714 -0.273 2.572 1.013 RESID 76 (L): -0.371 0.690 0.090 -0.752 0.817 0.240 RESID 77 (V): 2.148 0.068 0.393 -0.102 1.437 1.121 RESID 78 (S): 0.144 0.161 -0.721 -0.174 0.232 0.474 RESID 79 (V): -2.771 -0.059 -1.933 -1.106 1.864 -0.253 RESID 80 (E): -0.263 -0.058 -1.105 -1.183 1.145 -0.134 RESID 81 (E): 0.949 -0.345 -0.566 1.192 -1.615 0.614 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 70 Average Difference: 0.669 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 87 Average Difference: -0.111 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 77 Average Difference: 0.434 +/- 0.780 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 78 Average Difference: 0.215 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 1.671 ppm Count: 68 Average Difference: -0.985 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 70 Average Difference: -0.365 +/- 0.495 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 118.754 2.528 RESID 2 (T): HA 4.463 4.463 4.130 0.333 RESID 2 (T): C 173.255 173.255 174.148 -0.893 RESID 2 (T): CA 62.056 62.056 62.340 -0.284 RESID 2 (T): CB 70.955 70.955 67.159 3.796 RESID 2 (T): H 8.319 8.319 8.483 -0.164 RESID 3 (R): N 127.535 127.535 126.515 1.020 RESID 3 (R): HA 5.083 5.083 4.724 0.359 RESID 3 (R): C 175.694 175.694 175.844 -0.150 RESID 3 (R): CA 55.236 55.236 55.852 -0.616 RESID 3 (R): CB 30.776 30.776 31.456 -0.680 RESID 3 (R): H 8.958 8.958 8.006 0.952 RESID 4 (V): N 125.495 125.495 124.678 0.817 RESID 4 (V): HA 4.332 4.332 4.395 -0.063 RESID 4 (V): C 173.365 173.365 174.388 -1.023 RESID 4 (V): CA 61.473 61.473 60.752 0.721 RESID 4 (V): CB 35.854 35.854 35.616 0.238 RESID 4 (V): H 8.812 8.812 8.664 0.148 RESID 5 (R): N 127.554 127.554 127.491 0.063 RESID 5 (R): HA 5.175 5.175 4.846 0.329 RESID 5 (R): C 175.694 175.694 175.305 0.389 RESID 5 (R): CA 54.373 54.373 55.226 -0.853 RESID 5 (R): CB 31.679 31.679 31.911 -0.232 RESID 5 (R): H 8.712 8.712 8.701 0.011 RESID 6 (S): N 120.281 120.281 120.672 -0.391 RESID 6 (S): HA 4.762 4.762 4.755 0.007 RESID 6 (S): C 173.555 173.555 172.616 0.939 RESID 6 (S): CA 56.428 56.428 56.488 -0.060 RESID 6 (S): CB 65.450 65.450 65.009 0.441 RESID 6 (S): H 8.669 8.669 8.736 -0.067 RESID 7 (T): N 117.885 117.885 113.561 4.324 RESID 7 (T): HA 4.847 4.847 5.250 -0.403 RESID 7 (T): C 172.748 172.748 173.160 -0.412 RESID 7 (T): CA 59.436 59.436 58.576 0.860 RESID 7 (T): CB 69.938 69.938 70.661 -0.723 RESID 7 (T): H 8.362 8.362 8.407 -0.045 RESID 8 (P): HA 4.060 4.060 4.362 -0.302 RESID 8 (P): C 177.966 177.966 176.856 1.110 RESID 8 (P): CA 63.484 63.484 63.189 0.295 RESID 8 (P): CB 30.986 30.986 30.106 0.880 RESID 9 (G): N 114.800 114.800 113.828 0.972 RESID 9 (G): C 174.870 174.870 174.311 0.559 RESID 9 (G): CA 45.147 45.147 44.723 0.424 RESID 9 (G): H 9.824 9.824 8.472 1.352 RESID 10 (G): N 109.721 109.721 110.148 -0.427 RESID 10 (G): C 171.924 171.924 172.529 -0.605 RESID 10 (G): CA 43.913 43.913 44.242 -0.329 RESID 10 (G): H 8.172 8.172 7.617 0.555 RESID 11 (D): N 119.275 119.275 118.138 1.137 RESID 11 (D): HA 5.316 5.316 5.048 0.268 RESID 11 (D): C 176.185 176.185 174.726 1.459 RESID 11 (D): CA 53.404 53.404 52.909 0.495 RESID 11 (D): CB 41.309 41.309 44.052 -2.743 RESID 11 (D): H 8.442 8.442 7.978 0.464 RESID 12 (L): N 125.431 125.431 120.712 4.719 RESID 12 (L): HA 4.426 4.426 4.507 -0.081 RESID 12 (L): C 174.934 174.934 175.560 -0.626 RESID 12 (L): CA 53.697 53.697 54.186 -0.489 RESID 12 (L): CB 44.170 44.170 44.471 -0.301 RESID 12 (L): H 8.889 8.889 8.091 0.798 RESID 13 (E): N 126.203 126.203 125.061 1.142 RESID 13 (E): HA 4.901 4.901 4.546 0.355 RESID 13 (E): C 173.555 173.555 174.881 -1.326 RESID 13 (E): CA 55.168 55.168 55.622 -0.454 RESID 13 (E): CB 32.489 32.489 31.674 0.815 RESID 13 (E): H 8.469 8.469 8.399 0.070 RESID 14 (L): N 127.480 127.480 129.720 -2.240 RESID 14 (L): HA 4.222 4.222 4.675 -0.453 RESID 14 (L): C 174.221 174.221 175.358 -1.137 RESID 14 (L): CA 52.900 52.900 53.865 -0.965 RESID 14 (L): CB 40.861 40.861 42.659 -1.798 RESID 14 (L): H 9.082 9.082 8.753 0.329 RESID 15 (V): N 122.038 122.038 125.862 -3.824 RESID 15 (V): HA 4.761 4.761 4.489 0.272 RESID 15 (V): C 175.330 175.330 175.780 -0.450 RESID 15 (V): CA 61.468 61.468 61.688 -0.220 RESID 15 (V): CB 33.749 33.749 32.302 1.447 RESID 15 (V): H 8.105 8.105 8.471 -0.366 RESID 16 (V): N 127.741 127.741 127.565 0.176 RESID 16 (V): HA 4.285 4.285 4.529 -0.244 RESID 16 (V): C 173.555 173.555 175.308 -1.753 RESID 16 (V): CA 61.020 61.020 61.332 -0.312 RESID 16 (V): CB 35.604 35.604 33.480 2.123 RESID 16 (V): H 9.335 9.335 8.621 0.714 RESID 17 (H): N 126.695 126.695 122.951 3.744 RESID 17 (H): HA 5.023 5.023 4.901 0.122 RESID 17 (H): C 175.710 175.710 175.237 0.473 RESID 17 (H): CA 55.225 55.225 54.710 0.515 RESID 17 (H): CB 30.418 30.418 29.617 0.801 RESID 17 (H): H 8.710 8.710 8.753 -0.043 RESID 18 (L): N 124.981 124.981 119.526 5.455 RESID 18 (L): HA 4.311 4.311 4.364 -0.053 RESID 18 (L): C 177.357 177.357 177.453 -0.096 RESID 18 (L): CA 54.162 54.162 55.302 -1.140 RESID 18 (L): CB 43.005 43.005 41.764 1.242 RESID 18 (L): H 8.941 8.941 7.978 0.963 RESID 19 (S): N 116.428 116.428 117.958 -1.530 RESID 19 (S): HA 4.280 4.280 4.570 -0.290 RESID 19 (S): C 174.348 174.348 174.315 0.033 RESID 19 (S): CA 59.696 59.696 58.536 1.160 RESID 19 (S): CB 63.364 63.364 62.213 1.151 RESID 19 (S): H 9.513 9.513 8.767 0.746 RESID 20 (G): N 107.975 107.975 110.040 -2.065 RESID 20 (G): C 171.306 171.306 172.348 -1.042 RESID 20 (G): CA 44.193 44.193 43.247 0.946 RESID 20 (G): H 7.532 7.532 7.459 0.073 RESID 21 (P): HA 4.363 4.363 4.317 0.046 RESID 21 (P): C 177.141 177.141 177.168 -0.027 RESID 21 (P): CA 63.096 63.096 63.191 -0.095 RESID 21 (P): CB 32.105 32.105 30.723 1.382 RESID 22 (G): N 107.827 107.827 114.942 -7.115 RESID 22 (G): C 173.270 173.270 173.862 -0.592 RESID 22 (G): CA 45.013 45.013 45.701 -0.688 RESID 22 (G): H 8.264 8.264 8.390 -0.126 RESID 23 (G): N 108.700 108.700 108.241 0.459 RESID 23 (G): C 170.292 170.292 171.677 -1.385 RESID 23 (G): CA 43.573 43.573 44.839 -1.266 RESID 23 (G): H 7.797 7.797 7.576 0.221 RESID 24 (P): HA 4.574 4.574 4.531 0.043 RESID 24 (P): C 175.331 175.331 175.576 -0.245 RESID 24 (P): CA 62.105 62.105 62.844 -0.739 RESID 24 (P): CB 34.842 34.842 32.278 2.564 RESID 25 (V): N 121.565 121.565 124.169 -2.604 RESID 25 (V): HA 4.662 4.662 4.184 0.478 RESID 25 (V): C 175.742 175.742 176.217 -0.475 RESID 25 (V): CA 61.384 61.384 62.291 -0.907 RESID 25 (V): CB 32.971 32.971 31.572 1.399 RESID 25 (V): H 8.579 8.579 8.387 0.192 RESID 26 (R): N 127.876 127.876 127.447 0.429 RESID 26 (R): HA 4.582 4.582 4.485 0.097 RESID 26 (R): C 173.144 173.144 174.737 -1.593 RESID 26 (R): CA 54.861 54.861 54.833 0.028 RESID 26 (R): CB 34.589 34.589 32.357 2.232 RESID 26 (R): H 8.856 8.856 8.625 0.231 RESID 27 (W): N 121.571 121.571 119.403 2.168 RESID 27 (W): HA 5.986 5.986 5.122 0.864 RESID 27 (W): C 175.932 175.932 175.502 0.430 RESID 27 (W): CA 55.504 55.504 56.188 -0.684 RESID 27 (W): CB 32.584 32.584 32.465 0.119 RESID 27 (W): H 8.858 8.858 8.399 0.459 RESID 28 (Y): N 118.451 118.451 122.902 -4.451 RESID 28 (Y): HA 5.332 5.332 5.132 0.200 RESID 28 (Y): C 175.108 175.108 174.356 0.752 RESID 28 (Y): CA 55.924 55.924 56.526 -0.602 RESID 28 (Y): CB 43.194 43.194 42.714 0.480 RESID 28 (Y): H 9.605 9.605 8.851 0.754 RESID 29 (K): N 120.638 120.638 119.810 0.828 RESID 29 (K): HA 4.790 4.790 4.781 0.009 RESID 29 (K): C 176.565 176.565 176.279 0.286 RESID 29 (K): CA 54.496 54.496 55.087 -0.591 RESID 29 (K): CB 35.345 35.345 34.755 0.591 RESID 29 (K): H 9.055 9.055 8.574 0.481 RESID 30 (D): N 131.009 131.009 128.138 2.871 RESID 30 (D): HA 4.446 4.446 4.385 0.061 RESID 30 (D): C 176.344 176.344 176.152 0.192 RESID 30 (D): CA 55.846 55.846 55.424 0.422 RESID 30 (D): CB 40.289 40.289 40.176 0.113 RESID 30 (D): H 10.006 10.006 8.775 1.231 RESID 31 (G): N 102.658 102.658 104.317 -1.659 RESID 31 (G): C 173.809 173.809 173.431 0.378 RESID 31 (G): CA 45.127 45.127 44.942 0.185 RESID 31 (G): H 8.903 8.903 8.613 0.290 RESID 32 (E): N 121.796 121.796 121.542 0.254 RESID 32 (E): HA 4.742 4.742 4.886 -0.144 RESID 32 (E): C 175.789 175.789 175.660 0.129 RESID 32 (E): CA 54.496 54.496 54.530 -0.034 RESID 32 (E): CB 31.161 31.161 32.142 -0.981 RESID 32 (E): H 8.152 8.152 8.052 0.100 RESID 33 (R): N 126.589 126.589 124.834 1.755 RESID 33 (R): HA 3.927 3.927 4.266 -0.339 RESID 33 (R): C 176.296 176.296 175.309 0.987 RESID 33 (R): CA 56.344 56.344 56.523 -0.179 RESID 33 (R): CB 29.803 29.803 30.134 -0.331 RESID 33 (R): H 8.928 8.928 8.686 0.242 RESID 34 (L): N 127.490 127.490 122.880 4.610 RESID 34 (L): HA 4.597 4.597 4.519 0.078 RESID 34 (L): C 175.361 175.361 176.052 -0.691 RESID 34 (L): CA 53.656 53.656 54.269 -0.613 RESID 34 (L): CB 44.501 44.501 43.212 1.289 RESID 34 (L): H 8.668 8.668 7.887 0.781 RESID 35 (A): N 124.016 124.016 123.653 0.363 RESID 35 (A): HA 4.549 4.549 4.474 0.075 RESID 35 (A): C 175.757 175.757 176.144 -0.387 RESID 35 (A): CA 50.039 50.039 50.553 -0.514 RESID 35 (A): CB 21.822 21.822 21.027 0.795 RESID 35 (A): H 8.177 8.177 7.945 0.232 RESID 36 (S): N 114.574 114.574 116.221 -1.647 RESID 36 (S): HA 4.440 4.440 4.353 0.087 RESID 36 (S): C 174.005 174.005 174.247 -0.242 RESID 36 (S): CA 57.610 57.610 59.333 -1.723 RESID 36 (S): CB 62.056 62.056 63.124 -1.068 RESID 36 (S): H 8.444 8.444 8.381 0.063 RESID 37 (Q): N 126.057 126.057 129.084 -3.027 RESID 37 (Q): HA 4.452 4.452 4.538 -0.086 RESID 37 (Q): C 175.599 175.599 175.958 -0.359 RESID 37 (Q): CA 55.433 55.433 55.017 0.416 RESID 37 (Q): CB 29.970 29.970 29.276 0.694 RESID 37 (Q): H 8.477 8.477 8.160 0.317 RESID 39 (R): HA 4.228 4.228 4.150 0.078 RESID 39 (R): C 174.776 174.776 177.115 -2.339 RESID 39 (R): CA 57.143 57.143 57.808 -0.665 RESID 39 (R): CB 30.504 30.504 30.813 -0.309 RESID 40 (V): N 119.931 119.931 121.207 -1.276 RESID 40 (V): HA 4.602 4.602 4.333 0.269 RESID 40 (V): C 174.854 174.854 174.895 -0.041 RESID 40 (V): CA 61.663 61.663 62.599 -0.936 RESID 40 (V): CB 32.800 32.800 31.046 1.754 RESID 40 (V): H 7.662 7.662 7.581 0.081 RESID 41 (Q): N 125.689 125.689 127.774 -2.085 RESID 41 (Q): HA 4.531 4.531 4.600 -0.069 RESID 41 (Q): C 173.952 173.952 174.462 -0.510 RESID 41 (Q): CA 53.656 53.656 54.148 -0.492 RESID 41 (Q): CB 31.817 31.817 30.653 1.164 RESID 41 (Q): H 8.937 8.937 8.650 0.287 RESID 42 (L): N 123.562 123.562 126.245 -2.683 RESID 42 (L): HA 4.984 4.984 5.187 -0.203 RESID 42 (L): C 176.565 176.565 176.842 -0.277 RESID 42 (L): CA 52.931 52.931 53.335 -0.404 RESID 42 (L): CB 42.474 42.474 43.913 -1.439 RESID 42 (L): H 8.231 8.231 8.359 -0.128 RESID 43 (E): N 124.016 124.016 124.619 -0.603 RESID 43 (E): HA 4.656 4.656 4.679 -0.023 RESID 43 (E): C 175.346 175.346 174.614 0.732 RESID 43 (E): CA 54.723 54.723 55.051 -0.328 RESID 43 (E): CB 32.841 32.841 31.980 0.861 RESID 43 (E): H 9.309 9.309 8.595 0.714 RESID 44 (Q): N 125.220 125.220 124.777 0.443 RESID 44 (Q): HA 4.928 4.928 4.678 0.250 RESID 44 (Q): C 174.332 174.332 175.218 -0.886 RESID 44 (Q): CA 54.832 54.832 54.785 0.047 RESID 44 (Q): CB 30.726 30.726 28.700 2.026 RESID 44 (Q): H 8.825 8.825 8.675 0.150 RESID 45 (A): N 129.999 129.999 129.055 0.944 RESID 45 (A): HA 4.672 4.672 4.722 -0.050 RESID 45 (A): C 177.056 177.056 176.881 0.175 RESID 45 (A): CA 50.716 50.716 51.081 -0.365 RESID 45 (A): CB 18.798 18.798 19.208 -0.410 RESID 45 (A): H 8.636 8.636 8.447 0.189 RESID 46 (G): CA 46.885 46.885 46.366 0.519 RESID 47 (A): HA 4.183 4.183 4.222 -0.039 RESID 47 (A): C 176.586 176.586 177.646 -1.060 RESID 47 (A): CA 53.068 53.068 52.406 0.662 RESID 47 (A): CB 18.714 18.714 19.491 -0.777 RESID 48 (R): N 119.282 119.282 122.571 -3.289 RESID 48 (R): HA 4.635 4.635 4.514 0.121 RESID 48 (R): C 174.348 174.348 175.067 -0.719 RESID 48 (R): CA 55.672 55.672 55.548 0.124 RESID 48 (R): CB 31.413 31.413 29.487 1.926 RESID 48 (R): H 7.725 7.725 7.582 0.143 RESID 49 (Q): N 125.499 125.499 124.624 0.875 RESID 49 (Q): HA 4.961 4.961 5.279 -0.318 RESID 49 (Q): C 174.427 174.427 174.938 -0.511 RESID 49 (Q): CA 53.404 53.404 54.258 -0.854 RESID 49 (Q): CB 30.133 30.133 31.968 -1.835 RESID 49 (Q): H 9.086 9.086 7.914 1.172 RESID 50 (V): N 121.957 121.957 123.312 -1.355 RESID 50 (V): HA 5.185 5.185 5.286 -0.101 RESID 50 (V): C 173.714 173.714 174.053 -0.339 RESID 50 (V): CA 60.314 60.314 60.368 -0.054 RESID 50 (V): CB 36.154 36.154 34.766 1.388 RESID 50 (V): H 8.687 8.687 8.706 -0.019 RESID 51 (L): N 129.580 129.580 128.879 0.701 RESID 51 (L): HA 4.389 4.389 4.749 -0.360 RESID 51 (L): C 174.427 174.427 174.240 0.187 RESID 51 (L): CA 53.536 53.536 52.430 1.106 RESID 51 (L): CB 42.056 42.056 43.577 -1.521 RESID 51 (L): H 8.380 8.380 7.870 0.510 RESID 52 (R): N 125.706 125.706 126.613 -0.907 RESID 52 (R): HA 5.255 5.255 4.709 0.546 RESID 52 (R): C 174.981 174.981 174.345 0.636 RESID 52 (R): CA 53.992 53.992 54.292 -0.300 RESID 52 (R): CB 33.497 33.497 33.414 0.083 RESID 52 (R): H 8.956 8.956 8.392 0.564 RESID 53 (V): N 123.212 123.212 124.334 -1.122 RESID 53 (V): HA 4.619 4.619 4.349 0.270 RESID 53 (V): C 175.124 175.124 175.145 -0.021 RESID 53 (V): CA 61.092 61.092 61.232 -0.140 RESID 53 (V): CB 34.527 34.527 32.151 2.377 RESID 53 (V): H 8.511 8.511 8.596 -0.085 RESID 54 (Q): N 126.653 126.653 128.897 -2.244 RESID 54 (Q): HA 4.518 4.518 4.269 0.249 RESID 54 (Q): C 176.296 176.296 176.175 0.121 RESID 54 (Q): CA 55.022 55.022 56.097 -1.075 RESID 54 (Q): CB 29.749 29.749 28.795 0.954 RESID 54 (Q): H 8.509 8.509 8.224 0.285 RESID 55 (G): N 114.559 114.559 114.045 0.514 RESID 55 (G): C 174.585 174.585 173.543 1.042 RESID 55 (G): CA 47.319 47.319 44.800 2.519 RESID 55 (G): H 8.420 8.420 8.103 0.317 RESID 56 (A): N 122.793 122.793 121.889 0.904 RESID 56 (A): HA 4.088 4.088 4.387 -0.299 RESID 56 (A): C 177.120 177.120 176.086 1.034 RESID 56 (A): CA 53.051 53.051 51.991 1.060 RESID 56 (A): CB 18.051 18.051 20.565 -2.514 RESID 56 (A): H 8.977 8.977 7.732 1.245 RESID 57 (R): N 122.118 122.118 118.832 3.286 RESID 57 (R): HA 4.751 4.751 4.401 0.350 RESID 57 (R): C 177.231 177.231 175.282 1.949 RESID 57 (R): CA 53.236 53.236 58.106 -4.870 RESID 57 (R): CB 33.526 33.526 31.190 2.336 RESID 57 (R): H 9.709 9.709 8.851 0.858 RESID 59 (G): C 174.202 174.202 175.786 -1.584 RESID 59 (G): CA 45.899 45.899 46.555 -0.656 RESID 60 (D): N 116.489 116.489 122.154 -5.665 RESID 60 (D): HA 4.671 4.671 4.606 0.065 RESID 60 (D): C 176.692 176.692 176.616 0.076 RESID 60 (D): CA 54.854 54.854 55.218 -0.364 RESID 60 (D): CB 41.130 41.130 41.225 -0.095 RESID 60 (D): H 8.300 8.300 8.416 -0.116 RESID 61 (A): N 122.793 122.793 122.505 0.288 RESID 61 (A): HA 4.105 4.105 4.554 -0.449 RESID 61 (A): C 176.581 176.581 176.913 -0.332 RESID 61 (A): CA 52.732 52.732 52.813 -0.081 RESID 61 (A): CB 19.806 19.806 18.214 1.592 RESID 61 (A): H 7.551 7.551 7.451 0.100 RESID 62 (G): N 108.029 108.029 112.306 -4.277 RESID 62 (G): C 171.274 171.274 172.176 -0.902 RESID 62 (G): CA 44.826 44.826 44.947 -0.121 RESID 62 (G): H 8.720 8.720 8.102 0.618 RESID 63 (E): N 122.343 122.343 120.314 2.029 RESID 63 (E): HA 5.134 5.134 4.976 0.158 RESID 63 (E): C 175.900 175.900 175.811 0.089 RESID 63 (E): CA 55.309 55.309 55.921 -0.612 RESID 63 (E): CB 31.183 31.183 29.536 1.647 RESID 63 (E): H 9.038 9.038 8.595 0.443 RESID 64 (Y): N 128.776 128.776 125.447 3.329 RESID 64 (Y): HA 5.769 5.769 5.231 0.538 RESID 64 (Y): C 174.157 174.157 175.582 -1.425 RESID 64 (Y): CA 56.596 56.596 57.200 -0.605 RESID 64 (Y): CB 40.857 40.857 39.454 1.403 RESID 64 (Y): H 9.984 9.984 9.410 0.574 RESID 65 (L): N 125.560 125.560 127.167 -1.607 RESID 65 (L): HA 5.360 5.360 4.996 0.364 RESID 65 (L): C 174.617 174.617 176.464 -1.847 RESID 65 (L): CA 53.294 53.294 54.230 -0.937 RESID 65 (L): CB 46.296 46.296 42.630 3.666 RESID 65 (L): H 9.385 9.385 8.878 0.507 RESID 66 (C): N 127.135 127.135 128.873 -1.738 RESID 66 (C): HA 3.994 3.994 4.123 -0.129 RESID 66 (C): C 172.383 172.383 173.617 -1.234 RESID 66 (C): CA 57.828 57.828 56.845 0.983 RESID 66 (C): CB 26.535 26.535 26.283 0.252 RESID 66 (C): H 9.102 9.102 8.707 0.395 RESID 67 (D): N 129.420 129.420 128.179 1.241 RESID 67 (D): HA 4.953 4.953 4.670 0.283 RESID 67 (D): C 173.128 173.128 174.255 -1.127 RESID 67 (D): CA 53.459 53.459 54.501 -1.042 RESID 67 (D): CB 44.249 44.249 42.769 1.480 RESID 67 (D): H 9.296 9.296 7.825 1.471 RESID 68 (A): N 129.162 129.162 128.066 1.096 RESID 68 (A): HA 5.054 5.054 4.849 0.205 RESID 68 (A): C 175.108 175.108 175.686 -0.578 RESID 68 (A): CA 49.404 49.404 49.480 -0.076 RESID 68 (A): CB 21.402 21.402 20.835 0.567 RESID 68 (A): H 8.179 8.179 8.048 0.131 RESID 69 (P): HA 4.165 4.165 4.221 -0.056 RESID 69 (P): C 177.840 177.840 176.588 1.252 RESID 69 (P): CA 65.906 65.906 64.937 0.969 RESID 69 (P): CB 31.744 31.744 32.225 -0.481 RESID 70 (Q): N 113.851 113.851 116.576 -2.725 RESID 70 (Q): HA 4.363 4.363 4.419 -0.056 RESID 70 (Q): C 174.744 174.744 174.282 0.462 RESID 70 (Q): CA 55.239 55.239 55.651 -0.412 RESID 70 (Q): CB 29.355 29.355 28.747 0.608 RESID 70 (Q): H 9.053 9.053 7.715 1.338 RESID 71 (D): N 118.081 118.081 121.245 -3.164 RESID 71 (D): HA 4.824 4.824 4.670 0.154 RESID 71 (D): C 173.017 173.017 174.506 -1.489 RESID 71 (D): CA 53.992 53.992 54.617 -0.625 RESID 71 (D): CB 44.449 44.449 41.981 2.468 RESID 71 (D): H 7.336 7.336 7.895 -0.559 RESID 72 (S): N 114.356 114.356 115.641 -1.285 RESID 72 (S): HA 5.209 5.209 4.311 0.898 RESID 72 (S): C 174.189 174.189 173.279 0.910 RESID 72 (S): CA 57.604 57.604 58.853 -1.249 RESID 72 (S): CB 64.697 64.697 63.120 1.577 RESID 72 (S): H 8.161 8.161 8.350 -0.189 RESID 73 (R): N 122.793 122.793 125.153 -2.360 RESID 73 (R): HA 4.696 4.696 4.595 0.101 RESID 73 (R): C 173.460 173.460 174.559 -1.099 RESID 73 (R): CA 53.404 53.404 54.685 -1.281 RESID 73 (R): CB 33.600 33.600 32.944 0.656 RESID 73 (R): H 8.592 8.592 8.377 0.215 RESID 74 (I): N 122.343 122.343 125.243 -2.900 RESID 74 (I): HA 5.154 5.154 4.327 0.827 RESID 74 (I): C 175.266 175.266 175.186 0.080 RESID 74 (I): CA 59.620 59.620 61.000 -1.380 RESID 74 (I): CB 40.889 40.889 38.791 2.098 RESID 74 (I): H 8.262 8.262 8.012 0.249 RESID 75 (F): N 126.428 126.428 127.783 -1.355 RESID 75 (F): HA 5.524 5.524 5.302 0.222 RESID 75 (F): C 174.680 174.680 175.768 -1.088 RESID 75 (F): CA 55.570 55.570 56.160 -0.590 RESID 75 (F): CB 42.186 42.186 39.945 2.241 RESID 75 (F): H 9.932 9.932 9.265 0.667 RESID 76 (L): N 126.068 126.068 126.614 -0.546 RESID 76 (L): HA 5.124 5.124 4.484 0.640 RESID 76 (L): C 176.138 176.138 175.944 0.194 RESID 76 (L): CA 53.799 53.799 54.745 -0.946 RESID 76 (L): CB 41.851 41.851 40.980 0.871 RESID 76 (L): H 9.091 9.091 8.619 0.472 RESID 77 (V): N 129.130 129.130 127.654 1.476 RESID 77 (V): HA 5.109 5.109 5.127 -0.018 RESID 77 (V): C 176.597 176.597 175.314 1.283 RESID 77 (V): CA 61.384 61.384 61.530 -0.146 RESID 77 (V): CB 33.846 33.846 33.047 0.799 RESID 77 (V): H 9.408 9.408 8.461 0.947 RESID 78 (S): N 124.016 124.016 122.731 1.285 RESID 78 (S): HA 4.908 4.908 4.893 0.015 RESID 78 (S): C 172.431 172.431 173.984 -1.553 RESID 78 (S): CA 56.344 56.344 56.659 -0.315 RESID 78 (S): CB 65.164 65.164 64.574 0.590 RESID 78 (S): H 9.125 9.125 8.497 0.628 RESID 79 (V): N 124.402 124.402 127.532 -3.130 RESID 79 (V): HA 4.535 4.535 4.170 0.365 RESID 79 (V): C 174.744 174.744 176.382 -1.638 RESID 79 (V): CA 61.028 61.028 63.245 -2.217 RESID 79 (V): CB 32.741 32.741 30.901 1.840 RESID 79 (V): H 8.638 8.638 9.010 -0.372 RESID 80 (E): N 124.145 124.145 125.577 -1.432 RESID 80 (E): HA 4.561 4.561 4.495 0.066 RESID 80 (E): C 174.839 174.839 176.377 -1.538 RESID 80 (E): CA 54.664 54.664 55.942 -1.278 RESID 80 (E): CB 32.237 32.237 31.039 1.198 RESID 80 (E): H 8.281 8.281 8.471 -0.190 RESID 81 (E): N 123.244 123.244 124.223 -0.979 RESID 81 (E): HA 4.439 4.439 4.547 -0.108 RESID 81 (E): C 173.841 173.841 174.834 -0.993 RESID 81 (E): CA 54.611 54.611 53.967 0.644 RESID 81 (E): CB 29.046 29.046 29.323 -0.278 RESID 81 (E): H 8.656 8.656 7.818 0.838 N HA C CA CB H RESID 3 (R): 1.020 0.359 -0.150 -0.616 -0.680 0.952 RESID 4 (V): 0.817 -0.063 -1.023 0.721 0.238 0.148 RESID 5 (R): 0.063 0.329 0.389 -0.853 -0.232 0.011 RESID 6 (S): -0.391 0.007 0.939 -0.060 0.441 -0.067 RESID 7 (T): 4.324 -0.403 -0.412 0.860 -0.723 -0.045 RESID 8 (P): ----- -0.302 1.110 0.295 0.880 ----- RESID 9 (G): 0.972 ----- 0.559 0.424 ----- 1.352 RESID 10 (G): -0.427 ----- -0.605 -0.329 ----- 0.555 RESID 11 (D): 1.137 0.268 1.459 0.495 -2.743 0.464 RESID 12 (L): 4.719 -0.081 -0.626 -0.489 -0.301 0.798 RESID 13 (E): 1.142 0.355 -1.326 -0.454 0.815 0.070 RESID 14 (L): -2.240 -0.453 -1.137 -0.965 -1.798 0.329 RESID 15 (V): -3.824 0.272 -0.450 -0.220 1.447 -0.366 RESID 16 (V): 0.176 -0.244 -1.753 -0.312 2.123 0.714 RESID 17 (H): 3.744 0.122 0.473 0.515 0.801 -0.043 RESID 18 (L): 5.455 -0.053 -0.096 -1.140 1.242 0.963 RESID 19 (S): -1.530 -0.290 0.033 1.160 1.151 0.746 RESID 20 (G): -2.065 ----- -1.042 0.946 ----- 0.073 RESID 21 (P): ----- 0.046 -0.027 -0.095 1.382 ----- RESID 22 (G): -7.115 ----- -0.592 -0.688 ----- -0.126 RESID 23 (G): 0.459 ----- -1.385 -1.266 ----- 0.221 RESID 24 (P): ----- 0.043 -0.245 -0.739 2.564 ----- RESID 25 (V): -2.604 0.478 -0.475 -0.907 1.399 0.192 RESID 26 (R): 0.429 0.097 -1.593 0.028 2.232 0.231 RESID 27 (W): 2.168 0.864 0.430 -0.684 0.119 0.459 RESID 28 (Y): -4.451 0.200 0.752 -0.602 0.480 0.754 RESID 29 (K): 0.828 0.009 0.286 -0.591 0.591 0.481 RESID 30 (D): 2.871 0.061 0.192 0.422 0.113 1.231 RESID 31 (G): -1.659 ----- 0.378 0.185 ----- 0.290 RESID 32 (E): 0.254 -0.144 0.129 -0.034 -0.981 0.100 RESID 33 (R): 1.755 -0.339 0.987 -0.179 -0.331 0.242 RESID 34 (L): 4.610 0.078 -0.691 -0.613 1.289 0.781 RESID 35 (A): 0.363 0.075 -0.387 -0.514 0.795 0.232 RESID 36 (S): -1.647 0.087 -0.242 -1.723 -1.068 0.063 RESID 37 (Q): -3.027 -0.086 -0.359 0.416 0.694 0.317 RESID 39 (R): ----- 0.078 -2.339 -0.665 -0.309 ----- RESID 40 (V): -1.276 0.269 -0.041 -0.936 1.754 0.081 RESID 41 (Q): -2.085 -0.069 -0.510 -0.492 1.164 0.287 RESID 42 (L): -2.683 -0.203 -0.277 -0.404 -1.439 -0.128 RESID 43 (E): -0.603 -0.023 0.732 -0.328 0.861 0.714 RESID 44 (Q): 0.443 0.250 -0.886 0.047 2.026 0.150 RESID 45 (A): 0.944 -0.050 0.175 -0.365 -0.410 0.189 RESID 46 (G): ----- ----- ----- 0.519 ----- ----- RESID 47 (A): ----- -0.039 -1.060 0.662 -0.777 ----- RESID 48 (R): -3.289 0.121 -0.719 0.124 1.926 0.143 RESID 49 (Q): 0.875 -0.318 -0.511 -0.854 -1.835 1.172 RESID 50 (V): -1.355 -0.101 -0.339 -0.054 1.388 -0.019 RESID 51 (L): 0.701 -0.360 0.187 1.106 -1.521 0.510 RESID 52 (R): -0.907 0.546 0.636 -0.300 0.083 0.564 RESID 53 (V): -1.122 0.270 -0.021 -0.140 2.377 -0.085 RESID 54 (Q): -2.244 0.249 0.121 -1.075 0.954 0.285 RESID 55 (G): 0.514 ----- 1.042 2.519 ----- 0.317 RESID 56 (A): 0.904 -0.299 1.034 1.060 -2.514 1.245 RESID 57 (R): 3.286 0.350 1.949 -4.870 2.336 0.858 RESID 59 (G): ----- ----- -1.584 -0.656 ----- ----- RESID 60 (D): -5.665 0.065 0.076 -0.364 -0.095 -0.116 RESID 61 (A): 0.288 -0.449 -0.332 -0.081 1.592 0.100 RESID 62 (G): -4.277 ----- -0.902 -0.121 ----- 0.618 RESID 63 (E): 2.029 0.158 0.089 -0.612 1.647 0.443 RESID 64 (Y): 3.329 0.538 -1.425 -0.605 1.403 0.574 RESID 65 (L): -1.607 0.364 -1.847 -0.937 3.666 0.507 RESID 66 (C): -1.738 -0.129 -1.234 0.983 0.252 0.395 RESID 67 (D): 1.241 0.283 -1.127 -1.042 1.480 1.471 RESID 68 (A): 1.096 0.205 -0.578 -0.076 0.567 0.131 RESID 69 (P): ----- -0.056 1.252 0.969 -0.481 ----- RESID 70 (Q): -2.725 -0.056 0.462 -0.412 0.608 1.338 RESID 71 (D): -3.164 0.154 -1.489 -0.625 2.468 -0.559 RESID 72 (S): -1.285 0.898 0.910 -1.249 1.577 -0.189 RESID 73 (R): -2.360 0.101 -1.099 -1.281 0.656 0.215 RESID 74 (I): -2.900 0.827 0.080 -1.380 2.098 0.249 RESID 75 (F): -1.355 0.222 -1.088 -0.590 2.241 0.667 RESID 76 (L): -0.546 0.640 0.194 -0.946 0.871 0.472 RESID 77 (V): 1.476 -0.018 1.283 -0.146 0.799 0.947 RESID 78 (S): 1.285 0.015 -1.553 -0.315 0.590 0.628 RESID 79 (V): -3.130 0.365 -1.638 -2.217 1.840 -0.372 RESID 80 (E): -1.432 0.066 -1.538 -1.278 1.198 -0.190 RESID 81 (E): -0.979 -0.108 -0.993 0.644 -0.278 0.838 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 70 Average Difference: 0.307 +/- 2.468 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 87 Average Difference: -0.091 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 77 Average Difference: 0.290 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 78 Average Difference: 0.316 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 68 Average Difference: -0.684 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 70 Average Difference: -0.377 +/- 0.443 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 121.471 -0.189 RESID 2 (T): HA 4.463 4.463 4.222 0.241 RESID 2 (T): C 173.255 173.255 173.744 -0.489 RESID 2 (T): CA 62.056 62.056 61.933 0.123 RESID 2 (T): CB 70.955 70.955 67.354 3.601 RESID 2 (T): H 8.319 8.319 8.338 -0.019 RESID 3 (R): N 127.535 127.535 126.433 1.102 RESID 3 (R): HA 5.083 5.083 4.498 0.585 RESID 3 (R): C 175.694 175.694 175.645 0.049 RESID 3 (R): CA 55.236 55.236 55.968 -0.732 RESID 3 (R): CB 30.776 30.776 31.162 -0.386 RESID 3 (R): H 8.958 8.958 7.865 1.093 RESID 4 (V): N 125.495 125.495 123.165 2.330 RESID 4 (V): HA 4.332 4.332 4.408 -0.076 RESID 4 (V): C 173.365 173.365 174.231 -0.866 RESID 4 (V): CA 61.473 61.473 60.771 0.702 RESID 4 (V): CB 35.854 35.854 35.570 0.284 RESID 4 (V): H 8.812 8.812 8.131 0.681 RESID 5 (R): N 127.554 127.554 126.068 1.486 RESID 5 (R): HA 5.175 5.175 5.308 -0.133 RESID 5 (R): C 175.694 175.694 174.795 0.899 RESID 5 (R): CA 54.373 54.373 54.978 -0.605 RESID 5 (R): CB 31.679 31.679 33.139 -1.460 RESID 5 (R): H 8.712 8.712 8.566 0.146 RESID 6 (S): N 120.281 120.281 120.148 0.133 RESID 6 (S): HA 4.762 4.762 4.874 -0.112 RESID 6 (S): C 173.555 173.555 172.628 0.927 RESID 6 (S): CA 56.428 56.428 56.339 0.089 RESID 6 (S): CB 65.450 65.450 65.645 -0.195 RESID 6 (S): H 8.669 8.669 8.513 0.156 RESID 7 (T): N 117.885 117.885 114.352 3.533 RESID 7 (T): HA 4.847 4.847 5.142 -0.295 RESID 7 (T): C 172.748 172.748 173.814 -1.066 RESID 7 (T): CA 59.436 59.436 59.561 -0.125 RESID 7 (T): CB 69.938 69.938 69.050 0.888 RESID 7 (T): H 8.362 8.362 8.513 -0.151 RESID 8 (P): HA 4.060 4.060 4.214 -0.154 RESID 8 (P): C 177.966 177.966 177.334 0.632 RESID 8 (P): CA 63.484 63.484 63.091 0.393 RESID 8 (P): CB 30.986 30.986 31.028 -0.042 RESID 9 (G): N 114.800 114.800 114.068 0.732 RESID 9 (G): C 174.870 174.870 174.488 0.382 RESID 9 (G): CA 45.147 45.147 45.032 0.115 RESID 9 (G): H 9.824 9.824 8.749 1.075 RESID 10 (G): N 109.721 109.721 109.577 0.144 RESID 10 (G): C 171.924 171.924 172.689 -0.765 RESID 10 (G): CA 43.913 43.913 43.532 0.381 RESID 10 (G): H 8.172 8.172 7.732 0.440 RESID 11 (D): N 119.275 119.275 118.252 1.023 RESID 11 (D): HA 5.316 5.316 4.473 0.843 RESID 11 (D): C 176.185 176.185 174.560 1.625 RESID 11 (D): CA 53.404 53.404 53.848 -0.444 RESID 11 (D): CB 41.309 41.309 42.451 -1.142 RESID 11 (D): H 8.442 8.442 8.331 0.111 RESID 12 (L): N 125.431 125.431 119.022 6.409 RESID 12 (L): HA 4.426 4.426 4.583 -0.157 RESID 12 (L): C 174.934 174.934 174.204 0.730 RESID 12 (L): CA 53.697 53.697 54.731 -1.034 RESID 12 (L): CB 44.170 44.170 44.904 -0.735 RESID 12 (L): H 8.889 8.889 7.831 1.058 RESID 13 (E): N 126.203 126.203 127.639 -1.436 RESID 13 (E): HA 4.901 4.901 4.958 -0.057 RESID 13 (E): C 173.555 173.555 175.339 -1.784 RESID 13 (E): CA 55.168 55.168 54.384 0.784 RESID 13 (E): CB 32.489 32.489 31.871 0.618 RESID 13 (E): H 8.469 8.469 8.441 0.028 RESID 14 (L): N 127.480 127.480 129.706 -2.226 RESID 14 (L): HA 4.222 4.222 4.567 -0.345 RESID 14 (L): C 174.221 174.221 175.755 -1.534 RESID 14 (L): CA 52.900 52.900 54.263 -1.363 RESID 14 (L): CB 40.861 40.861 42.012 -1.151 RESID 14 (L): H 9.082 9.082 8.733 0.349 RESID 15 (V): N 122.038 122.038 126.101 -4.063 RESID 15 (V): HA 4.761 4.761 4.182 0.579 RESID 15 (V): C 175.330 175.330 175.938 -0.608 RESID 15 (V): CA 61.468 61.468 62.474 -1.006 RESID 15 (V): CB 33.749 33.749 31.859 1.890 RESID 15 (V): H 8.105 8.105 8.390 -0.285 RESID 16 (V): N 127.741 127.741 129.052 -1.311 RESID 16 (V): HA 4.285 4.285 4.624 -0.339 RESID 16 (V): C 173.555 173.555 174.803 -1.248 RESID 16 (V): CA 61.020 61.020 61.352 -0.332 RESID 16 (V): CB 35.604 35.604 33.758 1.845 RESID 16 (V): H 9.335 9.335 8.376 0.959 RESID 17 (H): N 126.695 126.695 124.382 2.313 RESID 17 (H): HA 5.023 5.023 5.176 -0.153 RESID 17 (H): C 175.710 175.710 175.118 0.592 RESID 17 (H): CA 55.225 55.225 55.139 0.086 RESID 17 (H): CB 30.418 30.418 29.552 0.865 RESID 17 (H): H 8.710 8.710 8.744 -0.034 RESID 18 (L): N 124.981 124.981 119.590 5.391 RESID 18 (L): HA 4.311 4.311 4.367 -0.056 RESID 18 (L): C 177.357 177.357 177.384 -0.027 RESID 18 (L): CA 54.162 54.162 54.895 -0.734 RESID 18 (L): CB 43.005 43.005 41.844 1.161 RESID 18 (L): H 8.941 8.941 7.861 1.080 RESID 19 (S): N 116.428 116.428 116.809 -0.381 RESID 19 (S): HA 4.280 4.280 4.224 0.056 RESID 19 (S): C 174.348 174.348 175.412 -1.064 RESID 19 (S): CA 59.696 59.696 60.276 -0.581 RESID 19 (S): CB 63.364 63.364 63.552 -0.188 RESID 19 (S): H 9.513 9.513 8.664 0.849 RESID 20 (G): N 107.975 107.975 111.051 -3.076 RESID 20 (G): C 171.306 171.306 172.482 -1.176 RESID 20 (G): CA 44.193 44.193 44.789 -0.596 RESID 20 (G): H 7.532 7.532 7.900 -0.368 RESID 21 (P): HA 4.363 4.363 4.211 0.152 RESID 21 (P): C 177.141 177.141 176.985 0.156 RESID 21 (P): CA 63.096 63.096 63.654 -0.558 RESID 21 (P): CB 32.105 32.105 30.919 1.186 RESID 22 (G): N 107.827 107.827 114.367 -6.540 RESID 22 (G): C 173.270 173.270 172.809 0.461 RESID 22 (G): CA 45.013 45.013 44.834 0.180 RESID 22 (G): H 8.264 8.264 7.991 0.273 RESID 23 (G): N 108.700 108.700 106.496 2.204 RESID 23 (G): C 170.292 170.292 172.136 -1.844 RESID 23 (G): CA 43.573 43.573 44.646 -1.073 RESID 23 (G): H 7.797 7.797 8.062 -0.265 RESID 24 (P): HA 4.574 4.574 4.570 0.004 RESID 24 (P): C 175.331 175.331 175.578 -0.247 RESID 24 (P): CA 62.105 62.105 62.675 -0.570 RESID 24 (P): CB 34.842 34.842 32.696 2.146 RESID 25 (V): N 121.565 121.565 121.368 0.197 RESID 25 (V): HA 4.662 4.662 4.317 0.345 RESID 25 (V): C 175.742 175.742 175.826 -0.084 RESID 25 (V): CA 61.384 61.384 61.722 -0.339 RESID 25 (V): CB 32.971 32.971 32.629 0.342 RESID 25 (V): H 8.579 8.579 8.233 0.346 RESID 26 (R): N 127.876 127.876 125.902 1.974 RESID 26 (R): HA 4.582 4.582 4.574 0.008 RESID 26 (R): C 173.144 173.144 174.776 -1.632 RESID 26 (R): CA 54.861 54.861 54.683 0.178 RESID 26 (R): CB 34.589 34.589 33.131 1.458 RESID 26 (R): H 8.856 8.856 8.461 0.395 RESID 27 (W): N 121.571 121.571 121.431 0.140 RESID 27 (W): HA 5.986 5.986 5.216 0.770 RESID 27 (W): C 175.932 175.932 176.257 -0.325 RESID 27 (W): CA 55.504 55.504 56.164 -0.660 RESID 27 (W): CB 32.584 32.584 31.591 0.993 RESID 27 (W): H 8.858 8.858 8.469 0.389 RESID 28 (Y): N 118.451 118.451 122.841 -4.390 RESID 28 (Y): HA 5.332 5.332 4.788 0.544 RESID 28 (Y): C 175.108 175.108 174.463 0.645 RESID 28 (Y): CA 55.924 55.924 56.972 -1.048 RESID 28 (Y): CB 43.194 43.194 42.950 0.244 RESID 28 (Y): H 9.605 9.605 9.193 0.412 RESID 29 (K): N 120.638 120.638 120.440 0.198 RESID 29 (K): HA 4.790 4.790 4.725 0.065 RESID 29 (K): C 176.565 176.565 176.267 0.298 RESID 29 (K): CA 54.496 54.496 55.332 -0.836 RESID 29 (K): CB 35.345 35.345 34.163 1.182 RESID 29 (K): H 9.055 9.055 8.667 0.388 RESID 30 (D): N 131.009 131.009 127.386 3.623 RESID 30 (D): HA 4.446 4.446 4.271 0.175 RESID 30 (D): C 176.344 176.344 176.106 0.238 RESID 30 (D): CA 55.846 55.846 56.499 -0.653 RESID 30 (D): CB 40.289 40.289 40.530 -0.241 RESID 30 (D): H 10.006 10.006 8.808 1.198 RESID 31 (G): N 102.658 102.658 105.389 -2.731 RESID 31 (G): C 173.809 173.809 173.328 0.481 RESID 31 (G): CA 45.127 45.127 44.874 0.252 RESID 31 (G): H 8.903 8.903 7.766 1.137 RESID 32 (E): N 121.796 121.796 121.547 0.249 RESID 32 (E): HA 4.742 4.742 4.828 -0.086 RESID 32 (E): C 175.789 175.789 175.475 0.314 RESID 32 (E): CA 54.496 54.496 54.631 -0.135 RESID 32 (E): CB 31.161 31.161 32.133 -0.972 RESID 32 (E): H 8.152 8.152 8.055 0.097 RESID 33 (R): N 126.589 126.589 125.309 1.280 RESID 33 (R): HA 3.927 3.927 4.159 -0.232 RESID 33 (R): C 176.296 176.296 175.387 0.909 RESID 33 (R): CA 56.344 56.344 56.231 0.113 RESID 33 (R): CB 29.803 29.803 30.077 -0.274 RESID 33 (R): H 8.928 8.928 8.699 0.229 RESID 34 (L): N 127.490 127.490 123.585 3.905 RESID 34 (L): HA 4.597 4.597 4.385 0.212 RESID 34 (L): C 175.361 175.361 176.184 -0.823 RESID 34 (L): CA 53.656 53.656 54.215 -0.559 RESID 34 (L): CB 44.501 44.501 42.643 1.858 RESID 34 (L): H 8.668 8.668 7.941 0.727 RESID 35 (A): N 124.016 124.016 125.780 -1.764 RESID 35 (A): HA 4.549 4.549 4.577 -0.028 RESID 35 (A): C 175.757 175.757 176.557 -0.800 RESID 35 (A): CA 50.039 50.039 50.367 -0.327 RESID 35 (A): CB 21.822 21.822 20.344 1.478 RESID 35 (A): H 8.177 8.177 8.184 -0.007 RESID 36 (S): N 114.574 114.574 115.362 -0.788 RESID 36 (S): HA 4.440 4.440 4.518 -0.078 RESID 36 (S): C 174.005 174.005 174.363 -0.358 RESID 36 (S): CA 57.610 57.610 58.052 -0.442 RESID 36 (S): CB 62.056 62.056 62.752 -0.695 RESID 36 (S): H 8.444 8.444 8.344 0.100 RESID 37 (Q): N 126.057 126.057 125.943 0.114 RESID 37 (Q): HA 4.452 4.452 4.478 -0.026 RESID 37 (Q): C 175.599 175.599 177.014 -1.415 RESID 37 (Q): CA 55.433 55.433 54.382 1.051 RESID 37 (Q): CB 29.970 29.970 30.804 -0.834 RESID 37 (Q): H 8.477 8.477 8.074 0.403 RESID 39 (R): HA 4.228 4.228 4.253 -0.025 RESID 39 (R): C 174.776 174.776 176.553 -1.777 RESID 39 (R): CA 57.143 57.143 57.028 0.115 RESID 39 (R): CB 30.504 30.504 30.411 0.093 RESID 40 (V): N 119.931 119.931 121.423 -1.492 RESID 40 (V): HA 4.602 4.602 4.258 0.344 RESID 40 (V): C 174.854 174.854 174.943 -0.089 RESID 40 (V): CA 61.663 61.663 62.525 -0.862 RESID 40 (V): CB 32.800 32.800 30.497 2.303 RESID 40 (V): H 7.662 7.662 8.007 -0.345 RESID 41 (Q): N 125.689 125.689 125.906 -0.217 RESID 41 (Q): HA 4.531 4.531 4.436 0.095 RESID 41 (Q): C 173.952 173.952 174.756 -0.804 RESID 41 (Q): CA 53.656 53.656 55.560 -1.904 RESID 41 (Q): CB 31.817 31.817 29.616 2.201 RESID 41 (Q): H 8.937 8.937 8.567 0.370 RESID 42 (L): N 123.562 123.562 124.425 -0.863 RESID 42 (L): HA 4.984 4.984 4.853 0.131 RESID 42 (L): C 176.565 176.565 176.851 -0.286 RESID 42 (L): CA 52.931 52.931 53.393 -0.462 RESID 42 (L): CB 42.474 42.474 45.314 -2.840 RESID 42 (L): H 8.231 8.231 8.552 -0.321 RESID 43 (E): N 124.016 124.016 121.274 2.742 RESID 43 (E): HA 4.656 4.656 4.674 -0.018 RESID 43 (E): C 175.346 175.346 175.024 0.322 RESID 43 (E): CA 54.723 54.723 55.290 -0.567 RESID 43 (E): CB 32.841 32.841 31.622 1.220 RESID 43 (E): H 9.309 9.309 8.485 0.824 RESID 44 (Q): N 125.220 125.220 123.487 1.733 RESID 44 (Q): HA 4.928 4.928 4.491 0.437 RESID 44 (Q): C 174.332 174.332 174.683 -0.351 RESID 44 (Q): CA 54.832 54.832 55.820 -0.988 RESID 44 (Q): CB 30.726 30.726 28.710 2.016 RESID 44 (Q): H 8.825 8.825 8.819 0.006 RESID 45 (A): N 129.999 129.999 128.006 1.993 RESID 45 (A): HA 4.672 4.672 4.737 -0.065 RESID 45 (A): C 177.056 177.056 176.329 0.727 RESID 45 (A): CA 50.716 50.716 52.342 -1.625 RESID 45 (A): CB 18.798 18.798 20.468 -1.670 RESID 45 (A): H 8.636 8.636 8.822 -0.186 RESID 46 (G): CA 46.885 46.885 44.575 2.310 RESID 47 (A): HA 4.183 4.183 3.944 0.239 RESID 47 (A): C 176.586 176.586 177.181 -0.595 RESID 47 (A): CA 53.068 53.068 53.481 -0.413 RESID 47 (A): CB 18.714 18.714 17.855 0.859 RESID 48 (R): N 119.282 119.282 124.848 -5.566 RESID 48 (R): HA 4.635 4.635 4.202 0.433 RESID 48 (R): C 174.348 174.348 175.074 -0.726 RESID 48 (R): CA 55.672 55.672 55.980 -0.308 RESID 48 (R): CB 31.413 31.413 30.687 0.726 RESID 48 (R): H 7.725 7.725 7.931 -0.206 RESID 49 (Q): N 125.499 125.499 125.714 -0.215 RESID 49 (Q): HA 4.961 4.961 4.860 0.101 RESID 49 (Q): C 174.427 174.427 174.022 0.405 RESID 49 (Q): CA 53.404 53.404 54.402 -0.998 RESID 49 (Q): CB 30.133 30.133 33.424 -3.291 RESID 49 (Q): H 9.086 9.086 8.134 0.952 RESID 50 (V): N 121.957 121.957 122.952 -0.995 RESID 50 (V): HA 5.185 5.185 5.087 0.098 RESID 50 (V): C 173.714 173.714 174.320 -0.606 RESID 50 (V): CA 60.314 60.314 60.638 -0.324 RESID 50 (V): CB 36.154 36.154 34.402 1.752 RESID 50 (V): H 8.687 8.687 8.682 0.005 RESID 51 (L): N 129.580 129.580 129.264 0.316 RESID 51 (L): HA 4.389 4.389 4.709 -0.320 RESID 51 (L): C 174.427 174.427 174.381 0.046 RESID 51 (L): CA 53.536 53.536 52.390 1.146 RESID 51 (L): CB 42.056 42.056 42.916 -0.860 RESID 51 (L): H 8.380 8.380 7.692 0.688 RESID 52 (R): N 125.706 125.706 127.294 -1.588 RESID 52 (R): HA 5.255 5.255 5.195 0.060 RESID 52 (R): C 174.981 174.981 175.389 -0.408 RESID 52 (R): CA 53.992 53.992 53.790 0.202 RESID 52 (R): CB 33.497 33.497 31.376 2.121 RESID 52 (R): H 8.956 8.956 8.728 0.228 RESID 53 (V): N 123.212 123.212 125.695 -2.483 RESID 53 (V): HA 4.619 4.619 4.220 0.399 RESID 53 (V): C 175.124 175.124 174.899 0.225 RESID 53 (V): CA 61.092 61.092 61.482 -0.390 RESID 53 (V): CB 34.527 34.527 31.401 3.126 RESID 53 (V): H 8.511 8.511 8.419 0.092 RESID 54 (Q): N 126.653 126.653 128.138 -1.485 RESID 54 (Q): HA 4.518 4.518 4.144 0.374 RESID 54 (Q): C 176.296 176.296 176.692 -0.396 RESID 54 (Q): CA 55.022 55.022 56.383 -1.361 RESID 54 (Q): CB 29.749 29.749 28.778 0.971 RESID 54 (Q): H 8.509 8.509 7.958 0.551 RESID 55 (G): N 114.559 114.559 110.062 4.497 RESID 55 (G): C 174.585 174.585 173.817 0.768 RESID 55 (G): CA 47.319 47.319 44.875 2.444 RESID 55 (G): H 8.420 8.420 8.369 0.051 RESID 56 (A): N 122.793 122.793 121.971 0.822 RESID 56 (A): HA 4.088 4.088 4.423 -0.335 RESID 56 (A): C 177.120 177.120 175.589 1.531 RESID 56 (A): CA 53.051 53.051 52.367 0.684 RESID 56 (A): CB 18.051 18.051 19.766 -1.715 RESID 56 (A): H 8.977 8.977 8.114 0.864 RESID 57 (R): N 122.118 122.118 124.625 -2.507 RESID 57 (R): HA 4.751 4.751 4.519 0.232 RESID 57 (R): C 177.231 177.231 175.209 2.022 RESID 57 (R): CA 53.236 53.236 57.191 -3.955 RESID 57 (R): CB 33.526 33.526 32.502 1.024 RESID 57 (R): H 9.709 9.709 8.903 0.806 RESID 59 (G): C 174.202 174.202 175.146 -0.944 RESID 59 (G): CA 45.899 45.899 45.944 -0.045 RESID 60 (D): N 116.489 116.489 122.932 -6.443 RESID 60 (D): HA 4.671 4.671 4.565 0.106 RESID 60 (D): C 176.692 176.692 176.456 0.236 RESID 60 (D): CA 54.854 54.854 55.518 -0.664 RESID 60 (D): CB 41.130 41.130 41.003 0.127 RESID 60 (D): H 8.300 8.300 8.516 -0.216 RESID 61 (A): N 122.793 122.793 122.782 0.011 RESID 61 (A): HA 4.105 4.105 4.275 -0.170 RESID 61 (A): C 176.581 176.581 176.478 0.103 RESID 61 (A): CA 52.732 52.732 53.011 -0.279 RESID 61 (A): CB 19.806 19.806 18.610 1.196 RESID 61 (A): H 7.551 7.551 7.335 0.216 RESID 62 (G): N 108.029 108.029 112.043 -4.014 RESID 62 (G): C 171.274 171.274 172.446 -1.172 RESID 62 (G): CA 44.826 44.826 45.085 -0.259 RESID 62 (G): H 8.720 8.720 7.982 0.738 RESID 63 (E): N 122.343 122.343 121.096 1.247 RESID 63 (E): HA 5.134 5.134 5.502 -0.368 RESID 63 (E): C 175.900 175.900 176.170 -0.270 RESID 63 (E): CA 55.309 55.309 55.746 -0.437 RESID 63 (E): CB 31.183 31.183 29.583 1.600 RESID 63 (E): H 9.038 9.038 8.594 0.444 RESID 64 (Y): N 128.776 128.776 124.300 4.476 RESID 64 (Y): HA 5.769 5.769 4.991 0.778 RESID 64 (Y): C 174.157 174.157 175.131 -0.974 RESID 64 (Y): CA 56.596 56.596 57.847 -1.251 RESID 64 (Y): CB 40.857 40.857 40.946 -0.089 RESID 64 (Y): H 9.984 9.984 8.919 1.065 RESID 65 (L): N 125.560 125.560 122.394 3.166 RESID 65 (L): HA 5.360 5.360 5.312 0.048 RESID 65 (L): C 174.617 174.617 175.290 -0.673 RESID 65 (L): CA 53.294 53.294 54.048 -0.754 RESID 65 (L): CB 46.296 46.296 45.055 1.241 RESID 65 (L): H 9.385 9.385 8.796 0.589 RESID 66 (C): N 127.135 127.135 128.374 -1.239 RESID 66 (C): HA 3.994 3.994 3.911 0.083 RESID 66 (C): C 172.383 172.383 173.699 -1.316 RESID 66 (C): CA 57.828 57.828 57.267 0.560 RESID 66 (C): CB 26.535 26.535 26.968 -0.433 RESID 66 (C): H 9.102 9.102 8.604 0.498 RESID 67 (D): N 129.420 129.420 129.045 0.375 RESID 67 (D): HA 4.953 4.953 4.639 0.314 RESID 67 (D): C 173.128 173.128 174.423 -1.295 RESID 67 (D): CA 53.459 53.459 53.743 -0.284 RESID 67 (D): CB 44.249 44.249 42.100 2.149 RESID 67 (D): H 9.296 9.296 8.446 0.850 RESID 68 (A): N 129.162 129.162 128.240 0.922 RESID 68 (A): HA 5.054 5.054 4.753 0.301 RESID 68 (A): C 175.108 175.108 175.070 0.038 RESID 68 (A): CA 49.404 49.404 48.798 0.606 RESID 68 (A): CB 21.402 21.402 19.836 1.566 RESID 68 (A): H 8.179 8.179 7.766 0.413 RESID 69 (P): HA 4.165 4.165 4.294 -0.129 RESID 69 (P): C 177.840 177.840 176.574 1.266 RESID 69 (P): CA 65.906 65.906 64.053 1.853 RESID 69 (P): CB 31.744 31.744 31.403 0.341 RESID 70 (Q): N 113.851 113.851 119.369 -5.518 RESID 70 (Q): HA 4.363 4.363 4.005 0.358 RESID 70 (Q): C 174.744 174.744 174.715 0.029 RESID 70 (Q): CA 55.239 55.239 57.470 -2.231 RESID 70 (Q): CB 29.355 29.355 26.828 2.527 RESID 70 (Q): H 9.053 9.053 8.746 0.307 RESID 71 (D): N 118.081 118.081 118.795 -0.714 RESID 71 (D): HA 4.824 4.824 4.677 0.147 RESID 71 (D): C 173.017 173.017 174.450 -1.433 RESID 71 (D): CA 53.992 53.992 53.882 0.111 RESID 71 (D): CB 44.449 44.449 42.713 1.736 RESID 71 (D): H 7.336 7.336 8.150 -0.814 RESID 72 (S): N 114.356 114.356 115.878 -1.522 RESID 72 (S): HA 5.209 5.209 4.358 0.851 RESID 72 (S): C 174.189 174.189 173.394 0.795 RESID 72 (S): CA 57.604 57.604 59.083 -1.479 RESID 72 (S): CB 64.697 64.697 63.144 1.553 RESID 72 (S): H 8.161 8.161 8.428 -0.267 RESID 73 (R): N 122.793 122.793 124.846 -2.053 RESID 73 (R): HA 4.696 4.696 4.620 0.076 RESID 73 (R): C 173.460 173.460 174.993 -1.533 RESID 73 (R): CA 53.404 53.404 54.368 -0.964 RESID 73 (R): CB 33.600 33.600 32.084 1.516 RESID 73 (R): H 8.592 8.592 8.097 0.495 RESID 74 (I): N 122.343 122.343 122.821 -0.478 RESID 74 (I): HA 5.154 5.154 4.652 0.502 RESID 74 (I): C 175.266 175.266 175.360 -0.094 RESID 74 (I): CA 59.620 59.620 60.921 -1.301 RESID 74 (I): CB 40.889 40.889 39.187 1.702 RESID 74 (I): H 8.262 8.262 8.642 -0.380 RESID 75 (F): N 126.428 126.428 125.669 0.759 RESID 75 (F): HA 5.524 5.524 5.177 0.347 RESID 75 (F): C 174.680 174.680 174.949 -0.269 RESID 75 (F): CA 55.570 55.570 55.969 -0.399 RESID 75 (F): CB 42.186 42.186 40.093 2.093 RESID 75 (F): H 9.932 9.932 9.346 0.586 RESID 76 (L): N 126.068 126.068 126.240 -0.172 RESID 76 (L): HA 5.124 5.124 4.448 0.676 RESID 76 (L): C 176.138 176.138 175.825 0.313 RESID 76 (L): CA 53.799 53.799 54.614 -0.815 RESID 76 (L): CB 41.851 41.851 41.319 0.532 RESID 76 (L): H 9.091 9.091 8.883 0.208 RESID 77 (V): N 129.130 129.130 126.617 2.513 RESID 77 (V): HA 5.109 5.109 4.998 0.111 RESID 77 (V): C 176.597 176.597 175.888 0.709 RESID 77 (V): CA 61.384 61.384 61.073 0.311 RESID 77 (V): CB 33.846 33.846 32.383 1.463 RESID 77 (V): H 9.408 9.408 7.999 1.409 RESID 78 (S): N 124.016 124.016 124.677 -0.661 RESID 78 (S): HA 4.908 4.908 4.798 0.110 RESID 78 (S): C 172.431 172.431 173.220 -0.789 RESID 78 (S): CA 56.344 56.344 56.692 -0.348 RESID 78 (S): CB 65.164 65.164 63.979 1.185 RESID 78 (S): H 9.125 9.125 8.689 0.436 RESID 79 (V): N 124.402 124.402 127.646 -3.244 RESID 79 (V): HA 4.535 4.535 4.710 -0.175 RESID 79 (V): C 174.744 174.744 175.972 -1.228 RESID 79 (V): CA 61.028 61.028 61.900 -0.872 RESID 79 (V): CB 32.741 32.741 30.686 2.055 RESID 79 (V): H 8.638 8.638 8.814 -0.176 RESID 80 (E): N 124.145 124.145 126.338 -2.193 RESID 80 (E): HA 4.561 4.561 4.476 0.085 RESID 80 (E): C 174.839 174.839 174.443 0.396 RESID 80 (E): CA 54.664 54.664 55.457 -0.793 RESID 80 (E): CB 32.237 32.237 31.489 0.748 RESID 80 (E): H 8.281 8.281 8.715 -0.434 RESID 81 (E): N 123.244 123.244 118.199 5.045 RESID 81 (E): HA 4.439 4.439 4.164 0.275 RESID 81 (E): C 173.841 173.841 174.097 -0.256 RESID 81 (E): CA 54.611 54.611 56.004 -1.393 RESID 81 (E): CB 29.046 29.046 28.558 0.488 RESID 81 (E): H 8.656 8.656 8.603 0.053 N HA C CA CB H RESID 3 (R): 1.102 0.585 0.049 -0.732 -0.386 1.093 RESID 4 (V): 2.330 -0.076 -0.866 0.702 0.284 0.681 RESID 5 (R): 1.486 -0.133 0.899 -0.605 -1.460 0.146 RESID 6 (S): 0.133 -0.112 0.927 0.089 -0.195 0.156 RESID 7 (T): 3.533 -0.295 -1.066 -0.125 0.888 -0.151 RESID 8 (P): ----- -0.154 0.632 0.393 -0.042 ----- RESID 9 (G): 0.732 ----- 0.382 0.115 ----- 1.075 RESID 10 (G): 0.144 ----- -0.765 0.381 ----- 0.440 RESID 11 (D): 1.023 0.843 1.625 -0.444 -1.142 0.111 RESID 12 (L): 6.409 -0.157 0.730 -1.034 -0.735 1.058 RESID 13 (E): -1.436 -0.057 -1.784 0.784 0.618 0.028 RESID 14 (L): -2.226 -0.345 -1.534 -1.363 -1.151 0.349 RESID 15 (V): -4.063 0.579 -0.608 -1.006 1.890 -0.285 RESID 16 (V): -1.311 -0.339 -1.248 -0.332 1.845 0.959 RESID 17 (H): 2.313 -0.153 0.592 0.086 0.865 -0.034 RESID 18 (L): 5.391 -0.056 -0.027 -0.734 1.161 1.080 RESID 19 (S): -0.381 0.056 -1.064 -0.581 -0.188 0.849 RESID 20 (G): -3.076 ----- -1.176 -0.596 ----- -0.368 RESID 21 (P): ----- 0.152 0.156 -0.558 1.186 ----- RESID 22 (G): -6.540 ----- 0.461 0.180 ----- 0.273 RESID 23 (G): 2.204 ----- -1.844 -1.073 ----- -0.265 RESID 24 (P): ----- 0.004 -0.247 -0.570 2.146 ----- RESID 25 (V): 0.197 0.345 -0.084 -0.339 0.342 0.346 RESID 26 (R): 1.974 0.008 -1.632 0.178 1.458 0.395 RESID 27 (W): 0.140 0.770 -0.325 -0.660 0.993 0.389 RESID 28 (Y): -4.390 0.544 0.645 -1.048 0.244 0.412 RESID 29 (K): 0.198 0.065 0.298 -0.836 1.182 0.388 RESID 30 (D): 3.623 0.175 0.238 -0.653 -0.241 1.198 RESID 31 (G): -2.731 ----- 0.481 0.252 ----- 1.137 RESID 32 (E): 0.249 -0.086 0.314 -0.135 -0.972 0.097 RESID 33 (R): 1.280 -0.232 0.909 0.113 -0.274 0.229 RESID 34 (L): 3.905 0.212 -0.823 -0.559 1.858 0.727 RESID 35 (A): -1.764 -0.028 -0.800 -0.327 1.478 -0.007 RESID 36 (S): -0.788 -0.078 -0.358 -0.442 -0.695 0.100 RESID 37 (Q): 0.114 -0.026 -1.415 1.051 -0.834 0.403 RESID 39 (R): ----- -0.025 -1.777 0.115 0.093 ----- RESID 40 (V): -1.492 0.344 -0.089 -0.862 2.303 -0.345 RESID 41 (Q): -0.217 0.095 -0.804 -1.904 2.201 0.370 RESID 42 (L): -0.863 0.131 -0.286 -0.462 -2.840 -0.321 RESID 43 (E): 2.742 -0.018 0.322 -0.567 1.220 0.824 RESID 44 (Q): 1.733 0.437 -0.351 -0.988 2.016 0.006 RESID 45 (A): 1.993 -0.065 0.727 -1.625 -1.670 -0.186 RESID 46 (G): ----- ----- ----- 2.310 ----- ----- RESID 47 (A): ----- 0.239 -0.595 -0.413 0.859 ----- RESID 48 (R): -5.566 0.433 -0.726 -0.308 0.726 -0.206 RESID 49 (Q): -0.215 0.101 0.405 -0.998 -3.291 0.952 RESID 50 (V): -0.995 0.098 -0.606 -0.324 1.752 0.005 RESID 51 (L): 0.316 -0.320 0.046 1.146 -0.860 0.688 RESID 52 (R): -1.588 0.060 -0.408 0.202 2.121 0.228 RESID 53 (V): -2.483 0.399 0.225 -0.390 3.126 0.092 RESID 54 (Q): -1.485 0.374 -0.396 -1.361 0.971 0.551 RESID 55 (G): 4.497 ----- 0.768 2.444 ----- 0.051 RESID 56 (A): 0.822 -0.335 1.531 0.684 -1.715 0.864 RESID 57 (R): -2.507 0.232 2.022 -3.955 1.024 0.806 RESID 59 (G): ----- ----- -0.944 -0.045 ----- ----- RESID 60 (D): -6.443 0.106 0.236 -0.664 0.127 -0.216 RESID 61 (A): 0.011 -0.170 0.103 -0.279 1.196 0.216 RESID 62 (G): -4.014 ----- -1.172 -0.259 ----- 0.738 RESID 63 (E): 1.247 -0.368 -0.270 -0.437 1.600 0.444 RESID 64 (Y): 4.476 0.778 -0.974 -1.251 -0.089 1.065 RESID 65 (L): 3.166 0.048 -0.673 -0.754 1.241 0.589 RESID 66 (C): -1.239 0.083 -1.316 0.560 -0.433 0.498 RESID 67 (D): 0.375 0.314 -1.295 -0.284 2.149 0.850 RESID 68 (A): 0.922 0.301 0.038 0.606 1.566 0.413 RESID 69 (P): ----- -0.129 1.266 1.853 0.341 ----- RESID 70 (Q): -5.518 0.358 0.029 -2.231 2.527 0.307 RESID 71 (D): -0.714 0.147 -1.433 0.111 1.736 -0.814 RESID 72 (S): -1.522 0.851 0.795 -1.479 1.553 -0.267 RESID 73 (R): -2.053 0.076 -1.533 -0.964 1.516 0.495 RESID 74 (I): -0.478 0.502 -0.094 -1.301 1.702 -0.380 RESID 75 (F): 0.759 0.347 -0.269 -0.399 2.093 0.586 RESID 76 (L): -0.172 0.676 0.313 -0.815 0.532 0.208 RESID 77 (V): 2.513 0.111 0.709 0.311 1.463 1.409 RESID 78 (S): -0.661 0.110 -0.789 -0.348 1.185 0.436 RESID 79 (V): -3.244 -0.175 -1.228 -0.872 2.055 -0.176 RESID 80 (E): -2.193 0.085 0.396 -0.793 0.748 -0.434 RESID 81 (E): 5.045 0.275 -0.256 -1.393 0.488 0.053 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 70 Average Difference: 0.078 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 87 Average Difference: -0.127 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 77 Average Difference: 0.223 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 78 Average Difference: 0.368 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 1.496 ppm Count: 68 Average Difference: -0.692 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 70 Average Difference: -0.334 +/- 0.476 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 122.398 -1.116 RESID 2 (T): HA 4.463 4.463 4.316 0.147 RESID 2 (T): C 173.255 173.255 173.087 0.168 RESID 2 (T): CA 62.056 62.056 62.208 -0.152 RESID 2 (T): CB 70.955 70.955 68.171 2.784 RESID 2 (T): H 8.319 8.319 8.381 -0.062 RESID 3 (R): N 127.535 127.535 126.578 0.957 RESID 3 (R): HA 5.083 5.083 4.526 0.557 RESID 3 (R): C 175.694 175.694 175.143 0.551 RESID 3 (R): CA 55.236 55.236 55.282 -0.046 RESID 3 (R): CB 30.776 30.776 32.809 -2.033 RESID 3 (R): H 8.958 8.958 8.341 0.617 RESID 4 (V): N 125.495 125.495 122.457 3.038 RESID 4 (V): HA 4.332 4.332 4.373 -0.041 RESID 4 (V): C 173.365 173.365 174.381 -1.016 RESID 4 (V): CA 61.473 61.473 61.012 0.461 RESID 4 (V): CB 35.854 35.854 35.529 0.325 RESID 4 (V): H 8.812 8.812 8.443 0.369 RESID 5 (R): N 127.554 127.554 126.175 1.379 RESID 5 (R): HA 5.175 5.175 5.477 -0.302 RESID 5 (R): C 175.694 175.694 175.203 0.491 RESID 5 (R): CA 54.373 54.373 54.979 -0.606 RESID 5 (R): CB 31.679 31.679 32.501 -0.822 RESID 5 (R): H 8.712 8.712 8.613 0.099 RESID 6 (S): N 120.281 120.281 120.979 -0.698 RESID 6 (S): HA 4.762 4.762 4.829 -0.067 RESID 6 (S): C 173.555 173.555 173.172 0.383 RESID 6 (S): CA 56.428 56.428 56.169 0.259 RESID 6 (S): CB 65.450 65.450 65.573 -0.124 RESID 6 (S): H 8.669 8.669 8.521 0.148 RESID 7 (T): N 117.885 117.885 114.275 3.610 RESID 7 (T): HA 4.847 4.847 5.220 -0.373 RESID 7 (T): C 172.748 172.748 173.881 -1.133 RESID 7 (T): CA 59.436 59.436 58.511 0.925 RESID 7 (T): CB 69.938 69.938 69.307 0.631 RESID 7 (T): H 8.362 8.362 8.568 -0.206 RESID 8 (P): HA 4.060 4.060 4.532 -0.472 RESID 8 (P): C 177.966 177.966 176.085 1.881 RESID 8 (P): CA 63.484 63.484 63.078 0.406 RESID 8 (P): CB 30.986 30.986 30.158 0.828 RESID 9 (G): N 114.800 114.800 111.338 3.462 RESID 9 (G): C 174.870 174.870 174.275 0.595 RESID 9 (G): CA 45.147 45.147 45.778 -0.631 RESID 9 (G): H 9.824 9.824 8.477 1.347 RESID 10 (G): N 109.721 109.721 110.100 -0.379 RESID 10 (G): C 171.924 171.924 172.242 -0.318 RESID 10 (G): CA 43.913 43.913 44.154 -0.241 RESID 10 (G): H 8.172 8.172 7.631 0.541 RESID 11 (D): N 119.275 119.275 119.361 -0.086 RESID 11 (D): HA 5.316 5.316 4.960 0.356 RESID 11 (D): C 176.185 176.185 175.151 1.034 RESID 11 (D): CA 53.404 53.404 52.314 1.090 RESID 11 (D): CB 41.309 41.309 43.669 -2.360 RESID 11 (D): H 8.442 8.442 8.093 0.349 RESID 12 (L): N 125.431 125.431 123.116 2.315 RESID 12 (L): HA 4.426 4.426 4.493 -0.067 RESID 12 (L): C 174.934 174.934 175.107 -0.173 RESID 12 (L): CA 53.697 53.697 54.264 -0.567 RESID 12 (L): CB 44.170 44.170 42.626 1.544 RESID 12 (L): H 8.889 8.889 8.322 0.567 RESID 13 (E): N 126.203 126.203 128.334 -2.131 RESID 13 (E): HA 4.901 4.901 4.545 0.356 RESID 13 (E): C 173.555 173.555 175.267 -1.712 RESID 13 (E): CA 55.168 55.168 54.928 0.239 RESID 13 (E): CB 32.489 32.489 30.274 2.215 RESID 13 (E): H 8.469 8.469 8.513 -0.044 RESID 14 (L): N 127.480 127.480 129.784 -2.304 RESID 14 (L): HA 4.222 4.222 4.609 -0.387 RESID 14 (L): C 174.221 174.221 175.505 -1.284 RESID 14 (L): CA 52.900 52.900 54.052 -1.152 RESID 14 (L): CB 40.861 40.861 42.002 -1.141 RESID 14 (L): H 9.082 9.082 8.544 0.538 RESID 15 (V): N 122.038 122.038 125.989 -3.951 RESID 15 (V): HA 4.761 4.761 4.625 0.136 RESID 15 (V): C 175.330 175.330 175.975 -0.645 RESID 15 (V): CA 61.468 61.468 61.431 0.037 RESID 15 (V): CB 33.749 33.749 32.390 1.359 RESID 15 (V): H 8.105 8.105 8.405 -0.300 RESID 16 (V): N 127.741 127.741 126.429 1.312 RESID 16 (V): HA 4.285 4.285 4.417 -0.132 RESID 16 (V): C 173.555 173.555 175.573 -2.018 RESID 16 (V): CA 61.020 61.020 61.207 -0.187 RESID 16 (V): CB 35.604 35.604 33.145 2.459 RESID 16 (V): H 9.335 9.335 8.496 0.839 RESID 17 (H): N 126.695 126.695 123.624 3.071 RESID 17 (H): HA 5.023 5.023 4.772 0.251 RESID 17 (H): C 175.710 175.710 175.488 0.222 RESID 17 (H): CA 55.225 55.225 55.951 -0.726 RESID 17 (H): CB 30.418 30.418 29.073 1.345 RESID 17 (H): H 8.710 8.710 8.685 0.025 RESID 18 (L): N 124.981 124.981 122.234 2.747 RESID 18 (L): HA 4.311 4.311 4.032 0.279 RESID 18 (L): C 177.357 177.357 177.727 -0.370 RESID 18 (L): CA 54.162 54.162 56.794 -2.632 RESID 18 (L): CB 43.005 43.005 42.290 0.715 RESID 18 (L): H 8.941 8.941 7.730 1.211 RESID 19 (S): N 116.428 116.428 111.378 5.050 RESID 19 (S): HA 4.280 4.280 4.298 -0.018 RESID 19 (S): C 174.348 174.348 174.732 -0.384 RESID 19 (S): CA 59.696 59.696 58.853 0.843 RESID 19 (S): CB 63.364 63.364 62.610 0.754 RESID 19 (S): H 9.513 9.513 7.694 1.819 RESID 20 (G): N 107.975 107.975 110.224 -2.249 RESID 20 (G): C 171.306 171.306 172.422 -1.116 RESID 20 (G): CA 44.193 44.193 43.337 0.856 RESID 20 (G): H 7.532 7.532 8.184 -0.652 RESID 21 (P): HA 4.363 4.363 4.472 -0.109 RESID 21 (P): C 177.141 177.141 177.556 -0.415 RESID 21 (P): CA 63.096 63.096 62.690 0.406 RESID 21 (P): CB 32.105 32.105 30.577 1.528 RESID 22 (G): N 107.827 107.827 114.556 -6.729 RESID 22 (G): C 173.270 173.270 174.352 -1.082 RESID 22 (G): CA 45.013 45.013 45.955 -0.942 RESID 22 (G): H 8.264 8.264 8.828 -0.564 RESID 23 (G): N 108.700 108.700 109.464 -0.764 RESID 23 (G): C 170.292 170.292 172.728 -2.436 RESID 23 (G): CA 43.573 43.573 44.742 -1.169 RESID 23 (G): H 7.797 7.797 7.873 -0.076 RESID 24 (P): HA 4.574 4.574 4.579 -0.005 RESID 24 (P): C 175.331 175.331 175.970 -0.639 RESID 24 (P): CA 62.105 62.105 62.432 -0.327 RESID 24 (P): CB 34.842 34.842 32.629 2.213 RESID 25 (V): N 121.565 121.565 122.024 -0.459 RESID 25 (V): HA 4.662 4.662 4.047 0.615 RESID 25 (V): C 175.742 175.742 176.336 -0.594 RESID 25 (V): CA 61.384 61.384 62.583 -1.199 RESID 25 (V): CB 32.971 32.971 31.957 1.014 RESID 25 (V): H 8.579 8.579 8.156 0.423 RESID 26 (R): N 127.876 127.876 127.665 0.211 RESID 26 (R): HA 4.582 4.582 4.376 0.206 RESID 26 (R): C 173.144 173.144 174.873 -1.729 RESID 26 (R): CA 54.861 54.861 55.075 -0.214 RESID 26 (R): CB 34.589 34.589 31.483 3.106 RESID 26 (R): H 8.856 8.856 8.012 0.844 RESID 27 (W): N 121.571 121.571 124.627 -3.056 RESID 27 (W): HA 5.986 5.986 4.961 1.025 RESID 27 (W): C 175.932 175.932 175.903 0.029 RESID 27 (W): CA 55.504 55.504 56.180 -0.676 RESID 27 (W): CB 32.584 32.584 31.269 1.315 RESID 27 (W): H 8.858 8.858 8.744 0.114 RESID 28 (Y): N 118.451 118.451 122.985 -4.534 RESID 28 (Y): HA 5.332 5.332 4.867 0.465 RESID 28 (Y): C 175.108 175.108 174.559 0.549 RESID 28 (Y): CA 55.924 55.924 56.979 -1.055 RESID 28 (Y): CB 43.194 43.194 41.870 1.323 RESID 28 (Y): H 9.605 9.605 8.921 0.684 RESID 29 (K): N 120.638 120.638 123.338 -2.700 RESID 29 (K): HA 4.790 4.790 4.131 0.658 RESID 29 (K): C 176.565 176.565 177.016 -0.451 RESID 29 (K): CA 54.496 54.496 54.254 0.242 RESID 29 (K): CB 35.345 35.345 32.826 2.519 RESID 29 (K): H 9.055 9.055 8.605 0.450 RESID 30 (D): N 131.009 131.009 128.513 2.496 RESID 30 (D): HA 4.446 4.446 4.279 0.168 RESID 30 (D): C 176.344 176.344 175.971 0.373 RESID 30 (D): CA 55.846 55.846 56.996 -1.150 RESID 30 (D): CB 40.289 40.289 40.059 0.230 RESID 30 (D): H 10.006 10.006 8.804 1.202 RESID 31 (G): N 102.658 102.658 106.259 -3.601 RESID 31 (G): C 173.809 173.809 173.030 0.779 RESID 31 (G): CA 45.127 45.127 45.182 -0.055 RESID 31 (G): H 8.903 8.903 8.040 0.863 RESID 32 (E): N 121.796 121.796 121.917 -0.121 RESID 32 (E): HA 4.742 4.742 4.769 -0.027 RESID 32 (E): C 175.789 175.789 175.898 -0.109 RESID 32 (E): CA 54.496 54.496 54.715 -0.219 RESID 32 (E): CB 31.161 31.161 31.593 -0.433 RESID 32 (E): H 8.152 8.152 7.905 0.247 RESID 33 (R): N 126.589 126.589 125.738 0.851 RESID 33 (R): HA 3.927 3.927 4.377 -0.450 RESID 33 (R): C 176.296 176.296 175.294 1.002 RESID 33 (R): CA 56.344 56.344 56.005 0.339 RESID 33 (R): CB 29.803 29.803 30.372 -0.569 RESID 33 (R): H 8.928 8.928 8.769 0.159 RESID 34 (L): N 127.490 127.490 122.293 5.197 RESID 34 (L): HA 4.597 4.597 4.471 0.126 RESID 34 (L): C 175.361 175.361 176.343 -0.982 RESID 34 (L): CA 53.656 53.656 53.859 -0.203 RESID 34 (L): CB 44.501 44.501 42.305 2.196 RESID 34 (L): H 8.668 8.668 8.059 0.609 RESID 35 (A): N 124.016 124.016 124.298 -0.282 RESID 35 (A): HA 4.549 4.549 4.593 -0.044 RESID 35 (A): C 175.757 175.757 176.437 -0.680 RESID 35 (A): CA 50.039 50.039 51.065 -1.026 RESID 35 (A): CB 21.822 21.822 20.494 1.328 RESID 35 (A): H 8.177 8.177 8.194 -0.017 RESID 36 (S): N 114.574 114.574 118.629 -4.055 RESID 36 (S): HA 4.440 4.440 4.324 0.116 RESID 36 (S): C 174.005 174.005 174.628 -0.623 RESID 36 (S): CA 57.610 57.610 58.868 -1.258 RESID 36 (S): CB 62.056 62.056 62.568 -0.512 RESID 36 (S): H 8.444 8.444 8.609 -0.165 RESID 37 (Q): N 126.057 126.057 126.506 -0.449 RESID 37 (Q): HA 4.452 4.452 4.496 -0.044 RESID 37 (Q): C 175.599 175.599 176.527 -0.928 RESID 37 (Q): CA 55.433 55.433 56.377 -0.944 RESID 37 (Q): CB 29.970 29.970 30.106 -0.136 RESID 37 (Q): H 8.477 8.477 8.551 -0.074 RESID 39 (R): HA 4.228 4.228 4.129 0.099 RESID 39 (R): C 174.776 174.776 176.855 -2.079 RESID 39 (R): CA 57.143 57.143 57.458 -0.315 RESID 39 (R): CB 30.504 30.504 30.454 0.050 RESID 40 (V): N 119.931 119.931 120.100 -0.169 RESID 40 (V): HA 4.602 4.602 4.165 0.437 RESID 40 (V): C 174.854 174.854 174.809 0.045 RESID 40 (V): CA 61.663 61.663 63.432 -1.769 RESID 40 (V): CB 32.800 32.800 31.340 1.460 RESID 40 (V): H 7.662 7.662 7.909 -0.247 RESID 41 (Q): N 125.689 125.689 127.256 -1.567 RESID 41 (Q): HA 4.531 4.531 4.657 -0.126 RESID 41 (Q): C 173.952 173.952 174.252 -0.300 RESID 41 (Q): CA 53.656 53.656 53.988 -0.332 RESID 41 (Q): CB 31.817 31.817 31.479 0.338 RESID 41 (Q): H 8.937 8.937 8.303 0.634 RESID 42 (L): N 123.562 123.562 127.101 -3.539 RESID 42 (L): HA 4.984 4.984 4.536 0.448 RESID 42 (L): C 176.565 176.565 176.207 0.358 RESID 42 (L): CA 52.931 52.931 53.926 -0.995 RESID 42 (L): CB 42.474 42.474 42.094 0.380 RESID 42 (L): H 8.231 8.231 8.578 -0.347 RESID 43 (E): N 124.016 124.016 126.226 -2.210 RESID 43 (E): HA 4.656 4.656 4.453 0.203 RESID 43 (E): C 175.346 175.346 175.038 0.308 RESID 43 (E): CA 54.723 54.723 54.527 0.196 RESID 43 (E): CB 32.841 32.841 31.032 1.809 RESID 43 (E): H 9.309 9.309 8.427 0.882 RESID 44 (Q): N 125.220 125.220 126.856 -1.636 RESID 44 (Q): HA 4.928 4.928 4.574 0.354 RESID 44 (Q): C 174.332 174.332 175.437 -1.105 RESID 44 (Q): CA 54.832 54.832 55.411 -0.579 RESID 44 (Q): CB 30.726 30.726 28.438 2.288 RESID 44 (Q): H 8.825 8.825 8.937 -0.112 RESID 45 (A): N 129.999 129.999 127.704 2.295 RESID 45 (A): HA 4.672 4.672 4.488 0.184 RESID 45 (A): C 177.056 177.056 177.386 -0.330 RESID 45 (A): CA 50.716 50.716 52.671 -1.955 RESID 45 (A): CB 18.798 18.798 20.014 -1.216 RESID 45 (A): H 8.636 8.636 8.596 0.040 RESID 46 (G): CA 46.885 46.885 45.088 1.797 RESID 47 (A): HA 4.183 4.183 4.802 -0.619 RESID 47 (A): C 176.586 176.586 176.121 0.465 RESID 47 (A): CA 53.068 53.068 52.401 0.667 RESID 47 (A): CB 18.714 18.714 20.495 -1.781 RESID 48 (R): N 119.282 119.282 119.586 -0.304 RESID 48 (R): HA 4.635 4.635 4.961 -0.326 RESID 48 (R): C 174.348 174.348 174.592 -0.244 RESID 48 (R): CA 55.672 55.672 54.827 0.845 RESID 48 (R): CB 31.413 31.413 32.571 -1.157 RESID 48 (R): H 7.725 7.725 7.960 -0.235 RESID 49 (Q): N 125.499 125.499 124.899 0.600 RESID 49 (Q): HA 4.961 4.961 5.518 -0.557 RESID 49 (Q): C 174.427 174.427 174.627 -0.200 RESID 49 (Q): CA 53.404 53.404 53.829 -0.425 RESID 49 (Q): CB 30.133 30.133 32.149 -2.016 RESID 49 (Q): H 9.086 9.086 8.191 0.895 RESID 50 (V): N 121.957 121.957 124.695 -2.738 RESID 50 (V): HA 5.185 5.185 5.154 0.031 RESID 50 (V): C 173.714 173.714 174.277 -0.563 RESID 50 (V): CA 60.314 60.314 60.564 -0.250 RESID 50 (V): CB 36.154 36.154 33.461 2.693 RESID 50 (V): H 8.687 8.687 8.875 -0.188 RESID 51 (L): N 129.580 129.580 129.982 -0.402 RESID 51 (L): HA 4.389 4.389 4.615 -0.226 RESID 51 (L): C 174.427 174.427 174.764 -0.337 RESID 51 (L): CA 53.536 53.536 52.666 0.870 RESID 51 (L): CB 42.056 42.056 41.547 0.509 RESID 51 (L): H 8.380 8.380 7.556 0.824 RESID 52 (R): N 125.706 125.706 127.690 -1.984 RESID 52 (R): HA 5.255 5.255 4.981 0.274 RESID 52 (R): C 174.981 174.981 174.977 0.004 RESID 52 (R): CA 53.992 53.992 54.322 -0.329 RESID 52 (R): CB 33.497 33.497 31.870 1.627 RESID 52 (R): H 8.956 8.956 8.452 0.504 RESID 53 (V): N 123.212 123.212 126.144 -2.932 RESID 53 (V): HA 4.619 4.619 4.386 0.233 RESID 53 (V): C 175.124 175.124 175.424 -0.300 RESID 53 (V): CA 61.092 61.092 61.197 -0.105 RESID 53 (V): CB 34.527 34.527 31.834 2.692 RESID 53 (V): H 8.511 8.511 8.372 0.139 RESID 54 (Q): N 126.653 126.653 128.804 -2.151 RESID 54 (Q): HA 4.518 4.518 4.114 0.404 RESID 54 (Q): C 176.296 176.296 176.454 -0.158 RESID 54 (Q): CA 55.022 55.022 56.254 -1.232 RESID 54 (Q): CB 29.749 29.749 28.969 0.780 RESID 54 (Q): H 8.509 8.509 8.020 0.489 RESID 55 (G): N 114.559 114.559 110.546 4.013 RESID 55 (G): C 174.585 174.585 173.546 1.039 RESID 55 (G): CA 47.319 47.319 44.972 2.346 RESID 55 (G): H 8.420 8.420 8.261 0.159 RESID 56 (A): N 122.793 122.793 122.071 0.722 RESID 56 (A): HA 4.088 4.088 4.710 -0.622 RESID 56 (A): C 177.120 177.120 175.521 1.599 RESID 56 (A): CA 53.051 53.051 51.709 1.342 RESID 56 (A): CB 18.051 18.051 19.644 -1.593 RESID 56 (A): H 8.977 8.977 7.964 1.013 RESID 57 (R): N 122.118 122.118 125.311 -3.193 RESID 57 (R): HA 4.751 4.751 4.697 0.054 RESID 57 (R): C 177.231 177.231 177.358 -0.127 RESID 57 (R): CA 53.236 53.236 57.238 -4.002 RESID 57 (R): CB 33.526 33.526 32.187 1.339 RESID 57 (R): H 9.709 9.709 8.964 0.745 RESID 59 (G): C 174.202 174.202 175.554 -1.352 RESID 59 (G): CA 45.899 45.899 46.248 -0.349 RESID 60 (D): N 116.489 116.489 121.394 -4.905 RESID 60 (D): HA 4.671 4.671 4.503 0.168 RESID 60 (D): C 176.692 176.692 176.370 0.322 RESID 60 (D): CA 54.854 54.854 55.848 -0.994 RESID 60 (D): CB 41.130 41.130 40.817 0.313 RESID 60 (D): H 8.300 8.300 8.407 -0.107 RESID 61 (A): N 122.793 122.793 121.473 1.320 RESID 61 (A): HA 4.105 4.105 4.358 -0.253 RESID 61 (A): C 176.581 176.581 176.672 -0.091 RESID 61 (A): CA 52.732 52.732 52.911 -0.179 RESID 61 (A): CB 19.806 19.806 19.039 0.767 RESID 61 (A): H 7.551 7.551 7.401 0.150 RESID 62 (G): N 108.029 108.029 111.801 -3.772 RESID 62 (G): C 171.274 171.274 172.420 -1.146 RESID 62 (G): CA 44.826 44.826 44.974 -0.148 RESID 62 (G): H 8.720 8.720 8.063 0.657 RESID 63 (E): N 122.343 122.343 120.908 1.435 RESID 63 (E): HA 5.134 5.134 5.177 -0.043 RESID 63 (E): C 175.900 175.900 175.936 -0.036 RESID 63 (E): CA 55.309 55.309 55.920 -0.612 RESID 63 (E): CB 31.183 31.183 29.618 1.565 RESID 63 (E): H 9.038 9.038 8.624 0.414 RESID 64 (Y): N 128.776 128.776 124.611 4.165 RESID 64 (Y): HA 5.769 5.769 5.248 0.521 RESID 64 (Y): C 174.157 174.157 175.819 -1.662 RESID 64 (Y): CA 56.596 56.596 57.376 -0.779 RESID 64 (Y): CB 40.857 40.857 40.015 0.842 RESID 64 (Y): H 9.984 9.984 8.486 1.498 RESID 65 (L): N 125.560 125.560 126.609 -1.049 RESID 65 (L): HA 5.360 5.360 4.962 0.398 RESID 65 (L): C 174.617 174.617 175.685 -1.068 RESID 65 (L): CA 53.294 53.294 53.980 -0.686 RESID 65 (L): CB 46.296 46.296 42.995 3.301 RESID 65 (L): H 9.385 9.385 8.997 0.388 RESID 66 (C): N 127.135 127.135 128.965 -1.830 RESID 66 (C): HA 3.994 3.994 4.159 -0.165 RESID 66 (C): C 172.383 172.383 173.703 -1.320 RESID 66 (C): CA 57.828 57.828 56.910 0.918 RESID 66 (C): CB 26.535 26.535 27.165 -0.630 RESID 66 (C): H 9.102 9.102 9.045 0.057 RESID 67 (D): N 129.420 129.420 129.219 0.201 RESID 67 (D): HA 4.953 4.953 4.635 0.318 RESID 67 (D): C 173.128 173.128 175.160 -2.032 RESID 67 (D): CA 53.459 53.459 53.967 -0.508 RESID 67 (D): CB 44.249 44.249 42.056 2.193 RESID 67 (D): H 9.296 9.296 8.458 0.838 RESID 68 (A): N 129.162 129.162 128.529 0.633 RESID 68 (A): HA 5.054 5.054 4.409 0.645 RESID 68 (A): C 175.108 175.108 176.015 -0.907 RESID 68 (A): CA 49.404 49.404 49.968 -0.564 RESID 68 (A): CB 21.402 21.402 18.740 2.662 RESID 68 (A): H 8.179 8.179 7.774 0.405 RESID 69 (P): HA 4.165 4.165 4.375 -0.210 RESID 69 (P): C 177.840 177.840 176.371 1.469 RESID 69 (P): CA 65.906 65.906 63.779 2.127 RESID 69 (P): CB 31.744 31.744 32.384 -0.640 RESID 70 (Q): N 113.851 113.851 119.362 -5.511 RESID 70 (Q): HA 4.363 4.363 4.418 -0.055 RESID 70 (Q): C 174.744 174.744 174.944 -0.200 RESID 70 (Q): CA 55.239 55.239 57.429 -2.190 RESID 70 (Q): CB 29.355 29.355 29.867 -0.512 RESID 70 (Q): H 9.053 9.053 8.012 1.041 RESID 71 (D): N 118.081 118.081 118.070 0.011 RESID 71 (D): HA 4.824 4.824 4.698 0.126 RESID 71 (D): C 173.017 173.017 174.337 -1.320 RESID 71 (D): CA 53.992 53.992 53.874 0.118 RESID 71 (D): CB 44.449 44.449 42.336 2.113 RESID 71 (D): H 7.336 7.336 7.884 -0.548 RESID 72 (S): N 114.356 114.356 119.650 -5.294 RESID 72 (S): HA 5.209 5.209 4.410 0.798 RESID 72 (S): C 174.189 174.189 174.395 -0.206 RESID 72 (S): CA 57.604 57.604 59.082 -1.478 RESID 72 (S): CB 64.697 64.697 63.764 0.933 RESID 72 (S): H 8.161 8.161 8.391 -0.230 RESID 73 (R): N 122.793 122.793 128.746 -5.953 RESID 73 (R): HA 4.696 4.696 4.646 0.050 RESID 73 (R): C 173.460 173.460 174.729 -1.269 RESID 73 (R): CA 53.404 53.404 54.744 -1.340 RESID 73 (R): CB 33.600 33.600 33.126 0.474 RESID 73 (R): H 8.592 8.592 8.455 0.137 RESID 74 (I): N 122.343 122.343 122.570 -0.227 RESID 74 (I): HA 5.154 5.154 4.675 0.479 RESID 74 (I): C 175.266 175.266 174.807 0.459 RESID 74 (I): CA 59.620 59.620 60.247 -0.627 RESID 74 (I): CB 40.889 40.889 40.648 0.241 RESID 74 (I): H 8.262 8.262 8.404 -0.142 RESID 75 (F): N 126.428 126.428 122.759 3.669 RESID 75 (F): HA 5.524 5.524 5.320 0.204 RESID 75 (F): C 174.680 174.680 175.451 -0.771 RESID 75 (F): CA 55.570 55.570 55.925 -0.355 RESID 75 (F): CB 42.186 42.186 42.054 0.132 RESID 75 (F): H 9.932 9.932 8.829 1.103 RESID 76 (L): N 126.068 126.068 124.433 1.635 RESID 76 (L): HA 5.124 5.124 4.620 0.504 RESID 76 (L): C 176.138 176.138 175.583 0.555 RESID 76 (L): CA 53.799 53.799 54.077 -0.278 RESID 76 (L): CB 41.851 41.851 41.972 -0.121 RESID 76 (L): H 9.091 9.091 8.650 0.441 RESID 77 (V): N 129.130 129.130 124.999 4.131 RESID 77 (V): HA 5.109 5.109 4.832 0.277 RESID 77 (V): C 176.597 176.597 175.690 0.907 RESID 77 (V): CA 61.384 61.384 60.861 0.523 RESID 77 (V): CB 33.846 33.846 33.297 0.549 RESID 77 (V): H 9.408 9.408 8.026 1.382 RESID 78 (S): N 124.016 124.016 123.028 0.988 RESID 78 (S): HA 4.908 4.908 4.885 0.023 RESID 78 (S): C 172.431 172.431 172.955 -0.524 RESID 78 (S): CA 56.344 56.344 56.868 -0.524 RESID 78 (S): CB 65.164 65.164 64.836 0.328 RESID 78 (S): H 9.125 9.125 8.314 0.811 RESID 79 (V): N 124.402 124.402 126.499 -2.097 RESID 79 (V): HA 4.535 4.535 4.773 -0.238 RESID 79 (V): C 174.744 174.744 175.297 -0.553 RESID 79 (V): CA 61.028 61.028 62.000 -0.972 RESID 79 (V): CB 32.741 32.741 31.785 0.956 RESID 79 (V): H 8.638 8.638 8.814 -0.176 RESID 80 (E): N 124.145 124.145 125.544 -1.399 RESID 80 (E): HA 4.561 4.561 4.562 -0.001 RESID 80 (E): C 174.839 174.839 174.559 0.280 RESID 80 (E): CA 54.664 54.664 55.264 -0.600 RESID 80 (E): CB 32.237 32.237 31.826 0.411 RESID 80 (E): H 8.281 8.281 8.773 -0.492 RESID 81 (E): N 123.244 123.244 119.218 4.026 RESID 81 (E): HA 4.439 4.439 4.141 0.298 RESID 81 (E): C 173.841 173.841 174.340 -0.499 RESID 81 (E): CA 54.611 54.611 55.706 -1.095 RESID 81 (E): CB 29.046 29.046 29.159 -0.113 RESID 81 (E): H 8.656 8.656 8.617 0.039 N HA C CA CB H RESID 3 (R): 0.957 0.557 0.551 -0.046 -2.033 0.617 RESID 4 (V): 3.038 -0.041 -1.016 0.461 0.325 0.369 RESID 5 (R): 1.379 -0.302 0.491 -0.606 -0.822 0.099 RESID 6 (S): -0.698 -0.067 0.383 0.259 -0.124 0.148 RESID 7 (T): 3.610 -0.373 -1.133 0.925 0.631 -0.206 RESID 8 (P): ----- -0.472 1.881 0.406 0.828 ----- RESID 9 (G): 3.462 ----- 0.595 -0.631 ----- 1.347 RESID 10 (G): -0.379 ----- -0.318 -0.241 ----- 0.541 RESID 11 (D): -0.086 0.356 1.034 1.090 -2.360 0.349 RESID 12 (L): 2.315 -0.067 -0.173 -0.567 1.544 0.567 RESID 13 (E): -2.131 0.356 -1.712 0.239 2.215 -0.044 RESID 14 (L): -2.304 -0.387 -1.284 -1.152 -1.141 0.538 RESID 15 (V): -3.951 0.136 -0.645 0.037 1.359 -0.300 RESID 16 (V): 1.312 -0.132 -2.018 -0.187 2.459 0.839 RESID 17 (H): 3.071 0.251 0.222 -0.726 1.345 0.025 RESID 18 (L): 2.747 0.279 -0.370 -2.632 0.715 1.211 RESID 19 (S): 5.050 -0.018 -0.384 0.843 0.754 1.819 RESID 20 (G): -2.249 ----- -1.116 0.856 ----- -0.652 RESID 21 (P): ----- -0.109 -0.415 0.406 1.528 ----- RESID 22 (G): -6.729 ----- -1.082 -0.942 ----- -0.564 RESID 23 (G): -0.764 ----- -2.436 -1.169 ----- -0.076 RESID 24 (P): ----- -0.005 -0.639 -0.327 2.213 ----- RESID 25 (V): -0.459 0.615 -0.594 -1.199 1.014 0.423 RESID 26 (R): 0.211 0.206 -1.729 -0.214 3.106 0.844 RESID 27 (W): -3.056 1.025 0.029 -0.676 1.315 0.114 RESID 28 (Y): -4.534 0.465 0.549 -1.055 1.323 0.684 RESID 29 (K): -2.700 0.658 -0.451 0.242 2.519 0.450 RESID 30 (D): 2.496 0.168 0.373 -1.150 0.230 1.202 RESID 31 (G): -3.601 ----- 0.779 -0.055 ----- 0.863 RESID 32 (E): -0.121 -0.027 -0.109 -0.219 -0.433 0.247 RESID 33 (R): 0.851 -0.450 1.002 0.339 -0.569 0.159 RESID 34 (L): 5.197 0.126 -0.982 -0.203 2.196 0.609 RESID 35 (A): -0.282 -0.044 -0.680 -1.026 1.328 -0.017 RESID 36 (S): -4.055 0.116 -0.623 -1.258 -0.512 -0.165 RESID 37 (Q): -0.449 -0.044 -0.928 -0.944 -0.136 -0.074 RESID 39 (R): ----- 0.099 -2.079 -0.315 0.050 ----- RESID 40 (V): -0.169 0.437 0.045 -1.769 1.460 -0.247 RESID 41 (Q): -1.567 -0.126 -0.300 -0.332 0.338 0.634 RESID 42 (L): -3.539 0.448 0.358 -0.995 0.380 -0.347 RESID 43 (E): -2.210 0.203 0.308 0.196 1.809 0.882 RESID 44 (Q): -1.636 0.354 -1.105 -0.579 2.288 -0.112 RESID 45 (A): 2.295 0.184 -0.330 -1.955 -1.216 0.040 RESID 46 (G): ----- ----- ----- 1.797 ----- ----- RESID 47 (A): ----- -0.619 0.465 0.667 -1.781 ----- RESID 48 (R): -0.304 -0.326 -0.244 0.845 -1.157 -0.235 RESID 49 (Q): 0.600 -0.557 -0.200 -0.425 -2.016 0.895 RESID 50 (V): -2.738 0.031 -0.563 -0.250 2.693 -0.188 RESID 51 (L): -0.402 -0.226 -0.337 0.870 0.509 0.824 RESID 52 (R): -1.984 0.274 0.004 -0.329 1.627 0.504 RESID 53 (V): -2.932 0.233 -0.300 -0.105 2.692 0.139 RESID 54 (Q): -2.151 0.404 -0.158 -1.232 0.780 0.489 RESID 55 (G): 4.013 ----- 1.039 2.346 ----- 0.159 RESID 56 (A): 0.722 -0.622 1.599 1.342 -1.593 1.013 RESID 57 (R): -3.193 0.054 -0.127 -4.002 1.339 0.745 RESID 59 (G): ----- ----- -1.352 -0.349 ----- ----- RESID 60 (D): -4.905 0.168 0.322 -0.994 0.313 -0.107 RESID 61 (A): 1.320 -0.253 -0.091 -0.179 0.767 0.150 RESID 62 (G): -3.772 ----- -1.146 -0.148 ----- 0.657 RESID 63 (E): 1.435 -0.043 -0.036 -0.612 1.565 0.414 RESID 64 (Y): 4.165 0.521 -1.662 -0.779 0.842 1.498 RESID 65 (L): -1.049 0.398 -1.068 -0.686 3.301 0.388 RESID 66 (C): -1.830 -0.165 -1.320 0.918 -0.630 0.057 RESID 67 (D): 0.201 0.318 -2.032 -0.508 2.193 0.838 RESID 68 (A): 0.633 0.645 -0.907 -0.564 2.662 0.405 RESID 69 (P): ----- -0.210 1.469 2.127 -0.640 ----- RESID 70 (Q): -5.511 -0.055 -0.200 -2.190 -0.512 1.041 RESID 71 (D): 0.011 0.126 -1.320 0.118 2.113 -0.548 RESID 72 (S): -5.294 0.798 -0.206 -1.478 0.933 -0.230 RESID 73 (R): -5.953 0.050 -1.269 -1.340 0.474 0.137 RESID 74 (I): -0.227 0.479 0.459 -0.627 0.241 -0.142 RESID 75 (F): 3.669 0.204 -0.771 -0.355 0.132 1.103 RESID 76 (L): 1.635 0.504 0.555 -0.278 -0.121 0.441 RESID 77 (V): 4.131 0.277 0.907 0.523 0.549 1.382 RESID 78 (S): 0.988 0.023 -0.524 -0.524 0.328 0.811 RESID 79 (V): -2.097 -0.238 -0.553 -0.972 0.956 -0.176 RESID 80 (E): -1.399 -0.001 0.280 -0.600 0.411 -0.492 RESID 81 (E): 4.026 0.298 -0.499 -1.095 -0.113 0.039 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 70 Average Difference: 0.414 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 87 Average Difference: -0.100 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 77 Average Difference: 0.333 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 78 Average Difference: 0.335 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.495 ppm Count: 68 Average Difference: -0.700 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 70 Average Difference: -0.354 +/- 0.538 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 120.021 1.261 RESID 2 (T): HA 4.463 4.463 4.385 0.078 RESID 2 (T): C 173.255 173.255 173.572 -0.317 RESID 2 (T): CA 62.056 62.056 61.350 0.706 RESID 2 (T): CB 70.955 70.955 67.535 3.420 RESID 2 (T): H 8.319 8.319 8.465 -0.146 RESID 3 (R): N 127.535 127.535 126.410 1.125 RESID 3 (R): HA 5.083 5.083 4.490 0.593 RESID 3 (R): C 175.694 175.694 175.592 0.102 RESID 3 (R): CA 55.236 55.236 56.022 -0.786 RESID 3 (R): CB 30.776 30.776 30.872 -0.096 RESID 3 (R): H 8.958 8.958 8.544 0.414 RESID 4 (V): N 125.495 125.495 123.917 1.578 RESID 4 (V): HA 4.332 4.332 4.445 -0.113 RESID 4 (V): C 173.365 173.365 174.414 -1.049 RESID 4 (V): CA 61.473 61.473 60.920 0.553 RESID 4 (V): CB 35.854 35.854 36.111 -0.257 RESID 4 (V): H 8.812 8.812 8.357 0.455 RESID 5 (R): N 127.554 127.554 125.975 1.579 RESID 5 (R): HA 5.175 5.175 4.584 0.591 RESID 5 (R): C 175.694 175.694 175.281 0.413 RESID 5 (R): CA 54.373 54.373 55.589 -1.216 RESID 5 (R): CB 31.679 31.679 31.829 -0.150 RESID 5 (R): H 8.712 8.712 8.610 0.102 RESID 6 (S): N 120.281 120.281 118.096 2.185 RESID 6 (S): HA 4.762 4.762 4.823 -0.061 RESID 6 (S): C 173.555 173.555 172.954 0.601 RESID 6 (S): CA 56.428 56.428 56.572 -0.144 RESID 6 (S): CB 65.450 65.450 65.192 0.258 RESID 6 (S): H 8.669 8.669 8.709 -0.040 RESID 7 (T): N 117.885 117.885 112.810 5.075 RESID 7 (T): HA 4.847 4.847 5.178 -0.331 RESID 7 (T): C 172.748 172.748 172.812 -0.064 RESID 7 (T): CA 59.436 59.436 57.803 1.633 RESID 7 (T): CB 69.938 69.938 70.025 -0.087 RESID 7 (T): H 8.362 8.362 8.147 0.215 RESID 8 (P): HA 4.060 4.060 4.294 -0.234 RESID 8 (P): C 177.966 177.966 176.905 1.061 RESID 8 (P): CA 63.484 63.484 63.081 0.403 RESID 8 (P): CB 30.986 30.986 30.355 0.631 RESID 9 (G): N 114.800 114.800 114.781 0.019 RESID 9 (G): C 174.870 174.870 174.692 0.178 RESID 9 (G): CA 45.147 45.147 44.886 0.260 RESID 9 (G): H 9.824 9.824 8.788 1.036 RESID 10 (G): N 109.721 109.721 110.034 -0.313 RESID 10 (G): C 171.924 171.924 172.246 -0.322 RESID 10 (G): CA 43.913 43.913 44.152 -0.239 RESID 10 (G): H 8.172 8.172 7.521 0.651 RESID 11 (D): N 119.275 119.275 119.131 0.144 RESID 11 (D): HA 5.316 5.316 5.084 0.232 RESID 11 (D): C 176.185 176.185 175.099 1.086 RESID 11 (D): CA 53.404 53.404 52.501 0.903 RESID 11 (D): CB 41.309 41.309 43.483 -2.174 RESID 11 (D): H 8.442 8.442 8.236 0.206 RESID 12 (L): N 125.431 125.431 123.521 1.910 RESID 12 (L): HA 4.426 4.426 4.386 0.040 RESID 12 (L): C 174.934 174.934 174.942 -0.008 RESID 12 (L): CA 53.697 53.697 54.883 -1.186 RESID 12 (L): CB 44.170 44.170 43.561 0.609 RESID 12 (L): H 8.889 8.889 8.302 0.587 RESID 13 (E): N 126.203 126.203 127.763 -1.560 RESID 13 (E): HA 4.901 4.901 4.661 0.240 RESID 13 (E): C 173.555 173.555 175.391 -1.836 RESID 13 (E): CA 55.168 55.168 54.595 0.573 RESID 13 (E): CB 32.489 32.489 31.366 1.123 RESID 13 (E): H 8.469 8.469 8.611 -0.142 RESID 14 (L): N 127.480 127.480 129.837 -2.357 RESID 14 (L): HA 4.222 4.222 4.622 -0.400 RESID 14 (L): C 174.221 174.221 175.604 -1.383 RESID 14 (L): CA 52.900 52.900 54.206 -1.306 RESID 14 (L): CB 40.861 40.861 42.082 -1.221 RESID 14 (L): H 9.082 9.082 8.639 0.443 RESID 15 (V): N 122.038 122.038 125.840 -3.802 RESID 15 (V): HA 4.761 4.761 4.221 0.540 RESID 15 (V): C 175.330 175.330 175.920 -0.590 RESID 15 (V): CA 61.468 61.468 61.628 -0.160 RESID 15 (V): CB 33.749 33.749 31.083 2.666 RESID 15 (V): H 8.105 8.105 8.545 -0.440 RESID 16 (V): N 127.741 127.741 128.536 -0.795 RESID 16 (V): HA 4.285 4.285 4.439 -0.154 RESID 16 (V): C 173.555 173.555 175.256 -1.701 RESID 16 (V): CA 61.020 61.020 61.794 -0.774 RESID 16 (V): CB 35.604 35.604 32.328 3.276 RESID 16 (V): H 9.335 9.335 8.458 0.877 RESID 17 (H): N 126.695 126.695 124.501 2.194 RESID 17 (H): HA 5.023 5.023 4.656 0.367 RESID 17 (H): C 175.710 175.710 175.398 0.312 RESID 17 (H): CA 55.225 55.225 55.557 -0.332 RESID 17 (H): CB 30.418 30.418 28.907 1.511 RESID 17 (H): H 8.710 8.710 8.780 -0.070 RESID 18 (L): N 124.981 124.981 119.866 5.115 RESID 18 (L): HA 4.311 4.311 4.259 0.052 RESID 18 (L): C 177.357 177.357 177.658 -0.301 RESID 18 (L): CA 54.162 54.162 55.608 -1.446 RESID 18 (L): CB 43.005 43.005 42.647 0.358 RESID 18 (L): H 8.941 8.941 7.687 1.254 RESID 19 (S): N 116.428 116.428 117.443 -1.015 RESID 19 (S): HA 4.280 4.280 4.417 -0.137 RESID 19 (S): C 174.348 174.348 174.670 -0.322 RESID 19 (S): CA 59.696 59.696 57.940 1.756 RESID 19 (S): CB 63.364 63.364 62.174 1.190 RESID 19 (S): H 9.513 9.513 8.784 0.729 RESID 20 (G): N 107.975 107.975 112.780 -4.805 RESID 20 (G): C 171.306 171.306 173.806 -2.500 RESID 20 (G): CA 44.193 44.193 43.692 0.501 RESID 20 (G): H 7.532 7.532 7.908 -0.376 RESID 21 (P): HA 4.363 4.363 4.388 -0.025 RESID 21 (P): C 177.141 177.141 177.496 -0.355 RESID 21 (P): CA 63.096 63.096 62.431 0.665 RESID 21 (P): CB 32.105 32.105 30.945 1.160 RESID 22 (G): N 107.827 107.827 109.607 -1.780 RESID 22 (G): C 173.270 173.270 173.978 -0.708 RESID 22 (G): CA 45.013 45.013 45.201 -0.188 RESID 22 (G): H 8.264 8.264 8.409 -0.145 RESID 23 (G): N 108.700 108.700 108.670 0.030 RESID 23 (G): C 170.292 170.292 171.698 -1.406 RESID 23 (G): CA 43.573 43.573 44.725 -1.152 RESID 23 (G): H 7.797 7.797 7.530 0.267 RESID 24 (P): HA 4.574 4.574 5.069 -0.495 RESID 24 (P): C 175.331 175.331 175.802 -0.471 RESID 24 (P): CA 62.105 62.105 62.340 -0.235 RESID 24 (P): CB 34.842 34.842 33.369 1.473 RESID 25 (V): N 121.565 121.565 121.112 0.453 RESID 25 (V): HA 4.662 4.662 4.220 0.442 RESID 25 (V): C 175.742 175.742 175.657 0.085 RESID 25 (V): CA 61.384 61.384 61.198 0.186 RESID 25 (V): CB 32.971 32.971 33.631 -0.660 RESID 25 (V): H 8.579 8.579 8.107 0.472 RESID 26 (R): N 127.876 127.876 126.058 1.818 RESID 26 (R): HA 4.582 4.582 4.504 0.078 RESID 26 (R): C 173.144 173.144 174.774 -1.630 RESID 26 (R): CA 54.861 54.861 54.989 -0.128 RESID 26 (R): CB 34.589 34.589 31.712 2.877 RESID 26 (R): H 8.856 8.856 8.619 0.237 RESID 27 (W): N 121.571 121.571 123.785 -2.214 RESID 27 (W): HA 5.986 5.986 5.079 0.907 RESID 27 (W): C 175.932 175.932 176.068 -0.136 RESID 27 (W): CA 55.504 55.504 55.896 -0.392 RESID 27 (W): CB 32.584 32.584 31.756 0.828 RESID 27 (W): H 8.858 8.858 8.656 0.202 RESID 28 (Y): N 118.451 118.451 121.209 -2.758 RESID 28 (Y): HA 5.332 5.332 4.952 0.380 RESID 28 (Y): C 175.108 175.108 174.245 0.863 RESID 28 (Y): CA 55.924 55.924 57.281 -1.357 RESID 28 (Y): CB 43.194 43.194 41.577 1.617 RESID 28 (Y): H 9.605 9.605 8.846 0.759 RESID 29 (K): N 120.638 120.638 123.085 -2.447 RESID 29 (K): HA 4.790 4.790 4.904 -0.114 RESID 29 (K): C 176.565 176.565 176.744 -0.179 RESID 29 (K): CA 54.496 54.496 53.776 0.720 RESID 29 (K): CB 35.345 35.345 34.832 0.513 RESID 29 (K): H 9.055 9.055 8.933 0.122 RESID 30 (D): N 131.009 131.009 127.734 3.275 RESID 30 (D): HA 4.446 4.446 4.296 0.150 RESID 30 (D): C 176.344 176.344 176.218 0.126 RESID 30 (D): CA 55.846 55.846 55.569 0.277 RESID 30 (D): CB 40.289 40.289 39.587 0.702 RESID 30 (D): H 10.006 10.006 8.993 1.013 RESID 31 (G): N 102.658 102.658 104.719 -2.061 RESID 31 (G): C 173.809 173.809 173.611 0.198 RESID 31 (G): CA 45.127 45.127 45.163 -0.036 RESID 31 (G): H 8.903 8.903 8.778 0.125 RESID 32 (E): N 121.796 121.796 120.794 1.002 RESID 32 (E): HA 4.742 4.742 4.801 -0.059 RESID 32 (E): C 175.789 175.789 175.238 0.551 RESID 32 (E): CA 54.496 54.496 54.582 -0.086 RESID 32 (E): CB 31.161 31.161 32.193 -1.032 RESID 32 (E): H 8.152 8.152 7.849 0.303 RESID 33 (R): N 126.589 126.589 124.626 1.963 RESID 33 (R): HA 3.927 3.927 4.482 -0.555 RESID 33 (R): C 176.296 176.296 175.276 1.020 RESID 33 (R): CA 56.344 56.344 55.622 0.722 RESID 33 (R): CB 29.803 29.803 30.401 -0.598 RESID 33 (R): H 8.928 8.928 8.703 0.225 RESID 34 (L): N 127.490 127.490 122.313 5.177 RESID 34 (L): HA 4.597 4.597 4.457 0.140 RESID 34 (L): C 175.361 175.361 176.436 -1.075 RESID 34 (L): CA 53.656 53.656 53.784 -0.128 RESID 34 (L): CB 44.501 44.501 42.416 2.085 RESID 34 (L): H 8.668 8.668 7.862 0.806 RESID 35 (A): N 124.016 124.016 124.419 -0.403 RESID 35 (A): HA 4.549 4.549 4.595 -0.046 RESID 35 (A): C 175.757 175.757 176.615 -0.858 RESID 35 (A): CA 50.039 50.039 51.402 -1.363 RESID 35 (A): CB 21.822 21.822 20.555 1.266 RESID 35 (A): H 8.177 8.177 8.176 0.001 RESID 36 (S): N 114.574 114.574 118.361 -3.787 RESID 36 (S): HA 4.440 4.440 4.375 0.065 RESID 36 (S): C 174.005 174.005 174.393 -0.388 RESID 36 (S): CA 57.610 57.610 58.753 -1.143 RESID 36 (S): CB 62.056 62.056 62.294 -0.238 RESID 36 (S): H 8.444 8.444 8.590 -0.146 RESID 37 (Q): N 126.057 126.057 125.339 0.718 RESID 37 (Q): HA 4.452 4.452 4.430 0.022 RESID 37 (Q): C 175.599 175.599 176.593 -0.994 RESID 37 (Q): CA 55.433 55.433 56.151 -0.718 RESID 37 (Q): CB 29.970 29.970 29.588 0.382 RESID 37 (Q): H 8.477 8.477 8.246 0.231 RESID 39 (R): HA 4.228 4.228 4.196 0.032 RESID 39 (R): C 174.776 174.776 176.457 -1.681 RESID 39 (R): CA 57.143 57.143 57.231 -0.088 RESID 39 (R): CB 30.504 30.504 30.152 0.352 RESID 40 (V): N 119.931 119.931 120.558 -0.627 RESID 40 (V): HA 4.602 4.602 4.215 0.387 RESID 40 (V): C 174.854 174.854 175.035 -0.181 RESID 40 (V): CA 61.663 61.663 62.180 -0.517 RESID 40 (V): CB 32.800 32.800 30.938 1.862 RESID 40 (V): H 7.662 7.662 7.938 -0.276 RESID 41 (Q): N 125.689 125.689 128.363 -2.674 RESID 41 (Q): HA 4.531 4.531 4.622 -0.091 RESID 41 (Q): C 173.952 173.952 174.356 -0.404 RESID 41 (Q): CA 53.656 53.656 53.888 -0.232 RESID 41 (Q): CB 31.817 31.817 29.968 1.849 RESID 41 (Q): H 8.937 8.937 8.431 0.506 RESID 42 (L): N 123.562 123.562 125.869 -2.307 RESID 42 (L): HA 4.984 4.984 4.800 0.184 RESID 42 (L): C 176.565 176.565 177.086 -0.521 RESID 42 (L): CA 52.931 52.931 54.104 -1.173 RESID 42 (L): CB 42.474 42.474 43.138 -0.664 RESID 42 (L): H 8.231 8.231 8.526 -0.295 RESID 43 (E): N 124.016 124.016 123.104 0.912 RESID 43 (E): HA 4.656 4.656 4.543 0.113 RESID 43 (E): C 175.346 175.346 174.325 1.021 RESID 43 (E): CA 54.723 54.723 55.192 -0.469 RESID 43 (E): CB 32.841 32.841 32.408 0.433 RESID 43 (E): H 9.309 9.309 8.352 0.957 RESID 44 (Q): N 125.220 125.220 126.413 -1.193 RESID 44 (Q): HA 4.928 4.928 4.859 0.069 RESID 44 (Q): C 174.332 174.332 174.835 -0.503 RESID 44 (Q): CA 54.832 54.832 55.103 -0.271 RESID 44 (Q): CB 30.726 30.726 29.241 1.485 RESID 44 (Q): H 8.825 8.825 8.766 0.059 RESID 45 (A): N 129.999 129.999 129.598 0.401 RESID 45 (A): HA 4.672 4.672 4.670 0.002 RESID 45 (A): C 177.056 177.056 176.847 0.209 RESID 45 (A): CA 50.716 50.716 51.063 -0.347 RESID 45 (A): CB 18.798 18.798 20.832 -2.034 RESID 45 (A): H 8.636 8.636 8.223 0.413 RESID 46 (G): CA 46.885 46.885 46.680 0.205 RESID 47 (A): HA 4.183 4.183 4.782 -0.599 RESID 47 (A): C 176.586 176.586 176.861 -0.275 RESID 47 (A): CA 53.068 53.068 51.670 1.398 RESID 47 (A): CB 18.714 18.714 18.894 -0.180 RESID 48 (R): N 119.282 119.282 118.029 1.253 RESID 48 (R): HA 4.635 4.635 5.026 -0.391 RESID 48 (R): C 174.348 174.348 174.213 0.135 RESID 48 (R): CA 55.672 55.672 54.828 0.844 RESID 48 (R): CB 31.413 31.413 33.468 -2.055 RESID 48 (R): H 7.725 7.725 7.559 0.166 RESID 49 (Q): N 125.499 125.499 121.190 4.309 RESID 49 (Q): HA 4.961 4.961 5.407 -0.446 RESID 49 (Q): C 174.427 174.427 174.509 -0.082 RESID 49 (Q): CA 53.404 53.404 53.732 -0.328 RESID 49 (Q): CB 30.133 30.133 33.280 -3.147 RESID 49 (Q): H 9.086 9.086 8.101 0.985 RESID 50 (V): N 121.957 121.957 119.778 2.179 RESID 50 (V): HA 5.185 5.185 5.290 -0.105 RESID 50 (V): C 173.714 173.714 173.774 -0.060 RESID 50 (V): CA 60.314 60.314 60.333 -0.019 RESID 50 (V): CB 36.154 36.154 35.863 0.291 RESID 50 (V): H 8.687 8.687 8.710 -0.023 RESID 51 (L): N 129.580 129.580 127.280 2.300 RESID 51 (L): HA 4.389 4.389 4.410 -0.021 RESID 51 (L): C 174.427 174.427 174.146 0.281 RESID 51 (L): CA 53.536 53.536 52.926 0.610 RESID 51 (L): CB 42.056 42.056 43.121 -1.065 RESID 51 (L): H 8.380 8.380 7.833 0.547 RESID 52 (R): N 125.706 125.706 127.468 -1.762 RESID 52 (R): HA 5.255 5.255 5.149 0.106 RESID 52 (R): C 174.981 174.981 175.351 -0.370 RESID 52 (R): CA 53.992 53.992 54.204 -0.212 RESID 52 (R): CB 33.497 33.497 31.612 1.885 RESID 52 (R): H 8.956 8.956 8.487 0.469 RESID 53 (V): N 123.212 123.212 126.084 -2.872 RESID 53 (V): HA 4.619 4.619 4.207 0.411 RESID 53 (V): C 175.124 175.124 175.065 0.059 RESID 53 (V): CA 61.092 61.092 62.016 -0.923 RESID 53 (V): CB 34.527 34.527 31.180 3.347 RESID 53 (V): H 8.511 8.511 8.464 0.047 RESID 54 (Q): N 126.653 126.653 129.082 -2.429 RESID 54 (Q): HA 4.518 4.518 3.993 0.525 RESID 54 (Q): C 176.296 176.296 176.534 -0.238 RESID 54 (Q): CA 55.022 55.022 57.022 -2.000 RESID 54 (Q): CB 29.749 29.749 29.180 0.569 RESID 54 (Q): H 8.509 8.509 8.358 0.151 RESID 55 (G): N 114.559 114.559 113.140 1.419 RESID 55 (G): C 174.585 174.585 173.676 0.909 RESID 55 (G): CA 47.319 47.319 44.821 2.498 RESID 55 (G): H 8.420 8.420 8.153 0.267 RESID 56 (A): N 122.793 122.793 123.524 -0.731 RESID 56 (A): HA 4.088 4.088 4.218 -0.130 RESID 56 (A): C 177.120 177.120 176.087 1.033 RESID 56 (A): CA 53.051 53.051 52.484 0.567 RESID 56 (A): CB 18.051 18.051 19.224 -1.173 RESID 56 (A): H 8.977 8.977 7.863 1.114 RESID 57 (R): N 122.118 122.118 124.950 -2.832 RESID 57 (R): HA 4.751 4.751 4.418 0.333 RESID 57 (R): C 177.231 177.231 175.551 1.680 RESID 57 (R): CA 53.236 53.236 56.022 -2.786 RESID 57 (R): CB 33.526 33.526 33.325 0.201 RESID 57 (R): H 9.709 9.709 8.476 1.233 RESID 59 (G): C 174.202 174.202 174.526 -0.324 RESID 59 (G): CA 45.899 45.899 45.751 0.148 RESID 60 (D): N 116.489 116.489 122.430 -5.941 RESID 60 (D): HA 4.671 4.671 4.472 0.199 RESID 60 (D): C 176.692 176.692 175.950 0.742 RESID 60 (D): CA 54.854 54.854 55.965 -1.111 RESID 60 (D): CB 41.130 41.130 41.265 -0.135 RESID 60 (D): H 8.300 8.300 7.610 0.690 RESID 61 (A): N 122.793 122.793 121.823 0.970 RESID 61 (A): HA 4.105 4.105 4.389 -0.284 RESID 61 (A): C 176.581 176.581 176.723 -0.142 RESID 61 (A): CA 52.732 52.732 52.888 -0.156 RESID 61 (A): CB 19.806 19.806 18.331 1.474 RESID 61 (A): H 7.551 7.551 7.606 -0.055 RESID 62 (G): N 108.029 108.029 111.437 -3.408 RESID 62 (G): C 171.274 171.274 172.414 -1.140 RESID 62 (G): CA 44.826 44.826 44.880 -0.054 RESID 62 (G): H 8.720 8.720 7.809 0.911 RESID 63 (E): N 122.343 122.343 120.804 1.539 RESID 63 (E): HA 5.134 5.134 5.315 -0.181 RESID 63 (E): C 175.900 175.900 175.969 -0.069 RESID 63 (E): CA 55.309 55.309 55.374 -0.065 RESID 63 (E): CB 31.183 31.183 29.750 1.433 RESID 63 (E): H 9.038 9.038 8.697 0.341 RESID 64 (Y): N 128.776 128.776 124.877 3.899 RESID 64 (Y): HA 5.769 5.769 5.255 0.514 RESID 64 (Y): C 174.157 174.157 176.029 -1.872 RESID 64 (Y): CA 56.596 56.596 57.221 -0.625 RESID 64 (Y): CB 40.857 40.857 39.452 1.405 RESID 64 (Y): H 9.984 9.984 8.864 1.120 RESID 65 (L): N 125.560 125.560 126.928 -1.368 RESID 65 (L): HA 5.360 5.360 5.040 0.320 RESID 65 (L): C 174.617 174.617 176.257 -1.640 RESID 65 (L): CA 53.294 53.294 53.799 -0.505 RESID 65 (L): CB 46.296 46.296 42.726 3.570 RESID 65 (L): H 9.385 9.385 9.247 0.138 RESID 66 (C): N 127.135 127.135 128.819 -1.684 RESID 66 (C): HA 3.994 3.994 3.716 0.278 RESID 66 (C): C 172.383 172.383 173.557 -1.174 RESID 66 (C): CA 57.828 57.828 57.539 0.289 RESID 66 (C): CB 26.535 26.535 26.343 0.192 RESID 66 (C): H 9.102 9.102 8.943 0.159 RESID 67 (D): N 129.420 129.420 129.162 0.258 RESID 67 (D): HA 4.953 4.953 4.774 0.179 RESID 67 (D): C 173.128 173.128 174.087 -0.959 RESID 67 (D): CA 53.459 53.459 53.343 0.116 RESID 67 (D): CB 44.249 44.249 43.030 1.219 RESID 67 (D): H 9.296 9.296 8.685 0.611 RESID 68 (A): N 129.162 129.162 128.690 0.472 RESID 68 (A): HA 5.054 5.054 4.855 0.199 RESID 68 (A): C 175.108 175.108 176.212 -1.104 RESID 68 (A): CA 49.404 49.404 48.634 0.770 RESID 68 (A): CB 21.402 21.402 20.027 1.375 RESID 68 (A): H 8.179 8.179 8.262 -0.083 RESID 69 (P): HA 4.165 4.165 4.131 0.034 RESID 69 (P): C 177.840 177.840 177.624 0.216 RESID 69 (P): CA 65.906 65.906 64.546 1.360 RESID 69 (P): CB 31.744 31.744 31.924 -0.180 RESID 70 (Q): N 113.851 113.851 118.404 -4.553 RESID 70 (Q): HA 4.363 4.363 4.226 0.137 RESID 70 (Q): C 174.744 174.744 175.150 -0.406 RESID 70 (Q): CA 55.239 55.239 56.773 -1.534 RESID 70 (Q): CB 29.355 29.355 29.430 -0.075 RESID 70 (Q): H 9.053 9.053 8.286 0.767 RESID 71 (D): N 118.081 118.081 118.699 -0.618 RESID 71 (D): HA 4.824 4.824 4.916 -0.092 RESID 71 (D): C 173.017 173.017 174.661 -1.644 RESID 71 (D): CA 53.992 53.992 53.324 0.668 RESID 71 (D): CB 44.449 44.449 43.624 0.825 RESID 71 (D): H 7.336 7.336 8.231 -0.895 RESID 72 (S): N 114.356 114.356 116.925 -2.569 RESID 72 (S): HA 5.209 5.209 5.110 0.099 RESID 72 (S): C 174.189 174.189 174.083 0.106 RESID 72 (S): CA 57.604 57.604 57.237 0.367 RESID 72 (S): CB 64.697 64.697 64.030 0.667 RESID 72 (S): H 8.161 8.161 8.566 -0.405 RESID 73 (R): N 122.793 122.793 126.682 -3.889 RESID 73 (R): HA 4.696 4.696 4.724 -0.028 RESID 73 (R): C 173.460 173.460 174.685 -1.225 RESID 73 (R): CA 53.404 53.404 54.471 -1.067 RESID 73 (R): CB 33.600 33.600 32.077 1.523 RESID 73 (R): H 8.592 8.592 8.364 0.228 RESID 74 (I): N 122.343 122.343 123.968 -1.625 RESID 74 (I): HA 5.154 5.154 4.457 0.697 RESID 74 (I): C 175.266 175.266 175.293 -0.027 RESID 74 (I): CA 59.620 59.620 61.382 -1.762 RESID 74 (I): CB 40.889 40.889 38.970 1.919 RESID 74 (I): H 8.262 8.262 8.774 -0.512 RESID 75 (F): N 126.428 126.428 127.270 -0.842 RESID 75 (F): HA 5.524 5.524 5.143 0.381 RESID 75 (F): C 174.680 174.680 175.543 -0.863 RESID 75 (F): CA 55.570 55.570 55.990 -0.420 RESID 75 (F): CB 42.186 42.186 39.837 2.349 RESID 75 (F): H 9.932 9.932 8.918 1.014 RESID 76 (L): N 126.068 126.068 126.895 -0.827 RESID 76 (L): HA 5.124 5.124 4.511 0.613 RESID 76 (L): C 176.138 176.138 176.058 0.080 RESID 76 (L): CA 53.799 53.799 54.578 -0.778 RESID 76 (L): CB 41.851 41.851 41.142 0.710 RESID 76 (L): H 9.091 9.091 8.900 0.191 RESID 77 (V): N 129.130 129.130 127.378 1.752 RESID 77 (V): HA 5.109 5.109 5.196 -0.087 RESID 77 (V): C 176.597 176.597 176.097 0.500 RESID 77 (V): CA 61.384 61.384 61.685 -0.301 RESID 77 (V): CB 33.846 33.846 33.443 0.403 RESID 77 (V): H 9.408 9.408 8.134 1.274 RESID 78 (S): N 124.016 124.016 123.427 0.589 RESID 78 (S): HA 4.908 4.908 4.812 0.096 RESID 78 (S): C 172.431 172.431 173.243 -0.812 RESID 78 (S): CA 56.344 56.344 56.872 -0.528 RESID 78 (S): CB 65.164 65.164 64.841 0.324 RESID 78 (S): H 9.125 9.125 8.355 0.770 RESID 79 (V): N 124.402 124.402 127.143 -2.741 RESID 79 (V): HA 4.535 4.535 4.243 0.292 RESID 79 (V): C 174.744 174.744 176.044 -1.300 RESID 79 (V): CA 61.028 61.028 62.616 -1.588 RESID 79 (V): CB 32.741 32.741 31.090 1.651 RESID 79 (V): H 8.638 8.638 8.955 -0.317 RESID 80 (E): N 124.145 124.145 125.140 -0.995 RESID 80 (E): HA 4.561 4.561 4.455 0.106 RESID 80 (E): C 174.839 174.839 175.471 -0.632 RESID 80 (E): CA 54.664 54.664 56.070 -1.406 RESID 80 (E): CB 32.237 32.237 30.064 2.173 RESID 80 (E): H 8.281 8.281 8.359 -0.078 RESID 81 (E): N 123.244 123.244 121.754 1.490 RESID 81 (E): HA 4.439 4.439 4.785 -0.346 RESID 81 (E): C 173.841 173.841 174.138 -0.297 RESID 81 (E): CA 54.611 54.611 53.004 1.607 RESID 81 (E): CB 29.046 29.046 30.350 -1.304 RESID 81 (E): H 8.656 8.656 7.947 0.709 N HA C CA CB H RESID 3 (R): 1.125 0.593 0.102 -0.786 -0.096 0.414 RESID 4 (V): 1.578 -0.113 -1.049 0.553 -0.257 0.455 RESID 5 (R): 1.579 0.591 0.413 -1.216 -0.150 0.102 RESID 6 (S): 2.185 -0.061 0.601 -0.144 0.258 -0.040 RESID 7 (T): 5.075 -0.331 -0.064 1.633 -0.087 0.215 RESID 8 (P): ----- -0.234 1.061 0.403 0.631 ----- RESID 9 (G): 0.019 ----- 0.178 0.260 ----- 1.036 RESID 10 (G): -0.313 ----- -0.322 -0.239 ----- 0.651 RESID 11 (D): 0.144 0.232 1.086 0.903 -2.174 0.206 RESID 12 (L): 1.910 0.040 -0.008 -1.186 0.609 0.587 RESID 13 (E): -1.560 0.240 -1.836 0.573 1.123 -0.142 RESID 14 (L): -2.357 -0.400 -1.383 -1.306 -1.221 0.443 RESID 15 (V): -3.802 0.540 -0.590 -0.160 2.666 -0.440 RESID 16 (V): -0.795 -0.154 -1.701 -0.774 3.276 0.877 RESID 17 (H): 2.194 0.367 0.312 -0.332 1.511 -0.070 RESID 18 (L): 5.115 0.052 -0.301 -1.446 0.358 1.254 RESID 19 (S): -1.015 -0.137 -0.322 1.756 1.190 0.729 RESID 20 (G): -4.805 ----- -2.500 0.501 ----- -0.376 RESID 21 (P): ----- -0.025 -0.355 0.665 1.160 ----- RESID 22 (G): -1.780 ----- -0.708 -0.188 ----- -0.145 RESID 23 (G): 0.030 ----- -1.406 -1.152 ----- 0.267 RESID 24 (P): ----- -0.495 -0.471 -0.235 1.473 ----- RESID 25 (V): 0.453 0.442 0.085 0.186 -0.660 0.472 RESID 26 (R): 1.818 0.078 -1.630 -0.128 2.877 0.237 RESID 27 (W): -2.214 0.907 -0.136 -0.392 0.828 0.202 RESID 28 (Y): -2.758 0.380 0.863 -1.357 1.617 0.759 RESID 29 (K): -2.447 -0.114 -0.179 0.720 0.513 0.122 RESID 30 (D): 3.275 0.150 0.126 0.277 0.702 1.013 RESID 31 (G): -2.061 ----- 0.198 -0.036 ----- 0.125 RESID 32 (E): 1.002 -0.059 0.551 -0.086 -1.032 0.303 RESID 33 (R): 1.963 -0.555 1.020 0.722 -0.598 0.225 RESID 34 (L): 5.177 0.140 -1.075 -0.128 2.085 0.806 RESID 35 (A): -0.403 -0.046 -0.858 -1.363 1.266 0.001 RESID 36 (S): -3.787 0.065 -0.388 -1.143 -0.238 -0.146 RESID 37 (Q): 0.718 0.022 -0.994 -0.718 0.382 0.231 RESID 39 (R): ----- 0.032 -1.681 -0.088 0.352 ----- RESID 40 (V): -0.627 0.387 -0.181 -0.517 1.862 -0.276 RESID 41 (Q): -2.674 -0.091 -0.404 -0.232 1.849 0.506 RESID 42 (L): -2.307 0.184 -0.521 -1.173 -0.664 -0.295 RESID 43 (E): 0.912 0.113 1.021 -0.469 0.433 0.957 RESID 44 (Q): -1.193 0.069 -0.503 -0.271 1.485 0.059 RESID 45 (A): 0.401 0.002 0.209 -0.347 -2.034 0.413 RESID 46 (G): ----- ----- ----- 0.205 ----- ----- RESID 47 (A): ----- -0.599 -0.275 1.398 -0.180 ----- RESID 48 (R): 1.253 -0.391 0.135 0.844 -2.055 0.166 RESID 49 (Q): 4.309 -0.446 -0.082 -0.328 -3.147 0.985 RESID 50 (V): 2.179 -0.105 -0.060 -0.019 0.291 -0.023 RESID 51 (L): 2.300 -0.021 0.281 0.610 -1.065 0.547 RESID 52 (R): -1.762 0.106 -0.370 -0.212 1.885 0.469 RESID 53 (V): -2.872 0.411 0.059 -0.923 3.347 0.047 RESID 54 (Q): -2.429 0.525 -0.238 -2.000 0.569 0.151 RESID 55 (G): 1.419 ----- 0.909 2.498 ----- 0.267 RESID 56 (A): -0.731 -0.130 1.033 0.567 -1.173 1.114 RESID 57 (R): -2.832 0.333 1.680 -2.786 0.201 1.233 RESID 59 (G): ----- ----- -0.324 0.148 ----- ----- RESID 60 (D): -5.941 0.199 0.742 -1.111 -0.135 0.690 RESID 61 (A): 0.970 -0.284 -0.142 -0.156 1.474 -0.055 RESID 62 (G): -3.408 ----- -1.140 -0.054 ----- 0.911 RESID 63 (E): 1.539 -0.181 -0.069 -0.065 1.433 0.341 RESID 64 (Y): 3.899 0.514 -1.872 -0.625 1.405 1.120 RESID 65 (L): -1.368 0.320 -1.640 -0.505 3.570 0.138 RESID 66 (C): -1.684 0.278 -1.174 0.289 0.192 0.159 RESID 67 (D): 0.258 0.179 -0.959 0.116 1.219 0.611 RESID 68 (A): 0.472 0.199 -1.104 0.770 1.375 -0.083 RESID 69 (P): ----- 0.034 0.216 1.360 -0.180 ----- RESID 70 (Q): -4.553 0.137 -0.406 -1.534 -0.075 0.767 RESID 71 (D): -0.618 -0.092 -1.644 0.668 0.825 -0.895 RESID 72 (S): -2.569 0.099 0.106 0.367 0.667 -0.405 RESID 73 (R): -3.889 -0.028 -1.225 -1.067 1.523 0.228 RESID 74 (I): -1.625 0.697 -0.027 -1.762 1.919 -0.512 RESID 75 (F): -0.842 0.381 -0.863 -0.420 2.349 1.014 RESID 76 (L): -0.827 0.613 0.080 -0.778 0.710 0.191 RESID 77 (V): 1.752 -0.087 0.500 -0.301 0.403 1.274 RESID 78 (S): 0.589 0.096 -0.812 -0.528 0.324 0.770 RESID 79 (V): -2.741 0.292 -1.300 -1.588 1.651 -0.317 RESID 80 (E): -0.995 0.106 -0.632 -1.406 2.173 -0.078 RESID 81 (E): 1.490 -0.346 -0.297 1.607 -1.304 0.709 DATA CS_STAT_INFO N RMS: 2.426 ppm Count: 70 Average Difference: 0.260 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 87 Average Difference: -0.097 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.880 ppm Count: 77 Average Difference: 0.324 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 78 Average Difference: 0.186 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.517 ppm Count: 68 Average Difference: -0.660 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 70 Average Difference: -0.330 +/- 0.478 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 119.704 1.578 RESID 2 (T): HA 4.463 4.463 4.116 0.347 RESID 2 (T): C 173.255 173.255 173.694 -0.439 RESID 2 (T): CA 62.056 62.056 62.561 -0.505 RESID 2 (T): CB 70.955 70.955 66.980 3.975 RESID 2 (T): H 8.319 8.319 8.238 0.081 RESID 3 (R): N 127.535 127.535 127.552 -0.017 RESID 3 (R): HA 5.083 5.083 4.724 0.359 RESID 3 (R): C 175.694 175.694 175.308 0.386 RESID 3 (R): CA 55.236 55.236 54.809 0.428 RESID 3 (R): CB 30.776 30.776 31.253 -0.477 RESID 3 (R): H 8.958 8.958 7.867 1.091 RESID 4 (V): N 125.495 125.495 126.685 -1.190 RESID 4 (V): HA 4.332 4.332 4.353 -0.021 RESID 4 (V): C 173.365 173.365 174.314 -0.949 RESID 4 (V): CA 61.473 61.473 60.931 0.542 RESID 4 (V): CB 35.854 35.854 34.548 1.306 RESID 4 (V): H 8.812 8.812 8.447 0.365 RESID 5 (R): N 127.554 127.554 128.791 -1.237 RESID 5 (R): HA 5.175 5.175 4.942 0.233 RESID 5 (R): C 175.694 175.694 175.479 0.215 RESID 5 (R): CA 54.373 54.373 55.653 -1.280 RESID 5 (R): CB 31.679 31.679 31.757 -0.078 RESID 5 (R): H 8.712 8.712 8.682 0.030 RESID 6 (S): N 120.281 120.281 119.280 1.001 RESID 6 (S): HA 4.762 4.762 4.766 -0.004 RESID 6 (S): C 173.555 173.555 172.946 0.609 RESID 6 (S): CA 56.428 56.428 56.915 -0.487 RESID 6 (S): CB 65.450 65.450 66.005 -0.555 RESID 6 (S): H 8.669 8.669 8.990 -0.321 RESID 7 (T): N 117.885 117.885 115.729 2.156 RESID 7 (T): HA 4.847 4.847 5.415 -0.568 RESID 7 (T): C 172.748 172.748 173.007 -0.259 RESID 7 (T): CA 59.436 59.436 58.457 0.979 RESID 7 (T): CB 69.938 69.938 69.817 0.121 RESID 7 (T): H 8.362 8.362 8.480 -0.118 RESID 8 (P): HA 4.060 4.060 4.602 -0.542 RESID 8 (P): C 177.966 177.966 177.407 0.559 RESID 8 (P): CA 63.484 63.484 62.475 1.009 RESID 8 (P): CB 30.986 30.986 31.923 -0.937 RESID 9 (G): N 114.800 114.800 113.503 1.297 RESID 9 (G): C 174.870 174.870 173.663 1.207 RESID 9 (G): CA 45.147 45.147 44.970 0.177 RESID 9 (G): H 9.824 9.824 8.403 1.421 RESID 10 (G): N 109.721 109.721 109.587 0.134 RESID 10 (G): C 171.924 171.924 171.963 -0.039 RESID 10 (G): CA 43.913 43.913 46.115 -2.202 RESID 10 (G): H 8.172 8.172 8.063 0.109 RESID 11 (D): N 119.275 119.275 120.746 -1.471 RESID 11 (D): HA 5.316 5.316 4.782 0.534 RESID 11 (D): C 176.185 176.185 174.937 1.248 RESID 11 (D): CA 53.404 53.404 53.699 -0.295 RESID 11 (D): CB 41.309 41.309 43.627 -2.318 RESID 11 (D): H 8.442 8.442 8.115 0.327 RESID 12 (L): N 125.431 125.431 126.658 -1.227 RESID 12 (L): HA 4.426 4.426 4.596 -0.170 RESID 12 (L): C 174.934 174.934 174.947 -0.013 RESID 12 (L): CA 53.697 53.697 54.080 -0.383 RESID 12 (L): CB 44.170 44.170 43.374 0.795 RESID 12 (L): H 8.889 8.889 8.282 0.607 RESID 13 (E): N 126.203 126.203 128.051 -1.848 RESID 13 (E): HA 4.901 4.901 4.715 0.186 RESID 13 (E): C 173.555 173.555 175.312 -1.757 RESID 13 (E): CA 55.168 55.168 54.849 0.319 RESID 13 (E): CB 32.489 32.489 30.921 1.568 RESID 13 (E): H 8.469 8.469 8.580 -0.111 RESID 14 (L): N 127.480 127.480 130.117 -2.637 RESID 14 (L): HA 4.222 4.222 4.677 -0.455 RESID 14 (L): C 174.221 174.221 175.499 -1.278 RESID 14 (L): CA 52.900 52.900 53.730 -0.830 RESID 14 (L): CB 40.861 40.861 42.528 -1.667 RESID 14 (L): H 9.082 9.082 8.628 0.454 RESID 15 (V): N 122.038 122.038 125.347 -3.309 RESID 15 (V): HA 4.761 4.761 4.395 0.366 RESID 15 (V): C 175.330 175.330 175.959 -0.629 RESID 15 (V): CA 61.468 61.468 61.773 -0.305 RESID 15 (V): CB 33.749 33.749 32.757 0.992 RESID 15 (V): H 8.105 8.105 8.485 -0.380 RESID 16 (V): N 127.741 127.741 126.535 1.206 RESID 16 (V): HA 4.285 4.285 4.550 -0.265 RESID 16 (V): C 173.555 173.555 175.825 -2.270 RESID 16 (V): CA 61.020 61.020 61.735 -0.715 RESID 16 (V): CB 35.604 35.604 33.247 2.357 RESID 16 (V): H 9.335 9.335 8.077 1.258 RESID 17 (H): N 126.695 126.695 123.411 3.284 RESID 17 (H): HA 5.023 5.023 4.708 0.315 RESID 17 (H): C 175.710 175.710 175.305 0.405 RESID 17 (H): CA 55.225 55.225 55.642 -0.417 RESID 17 (H): CB 30.418 30.418 31.023 -0.605 RESID 17 (H): H 8.710 8.710 8.746 -0.036 RESID 18 (L): N 124.981 124.981 116.834 8.147 RESID 18 (L): HA 4.311 4.311 4.071 0.240 RESID 18 (L): C 177.357 177.357 176.605 0.752 RESID 18 (L): CA 54.162 54.162 55.544 -1.382 RESID 18 (L): CB 43.005 43.005 42.275 0.730 RESID 18 (L): H 8.941 8.941 7.911 1.030 RESID 19 (S): N 116.428 116.428 116.557 -0.129 RESID 19 (S): HA 4.280 4.280 4.606 -0.326 RESID 19 (S): C 174.348 174.348 174.494 -0.146 RESID 19 (S): CA 59.696 59.696 58.872 0.824 RESID 19 (S): CB 63.364 63.364 64.873 -1.509 RESID 19 (S): H 9.513 9.513 8.658 0.855 RESID 20 (G): N 107.975 107.975 110.211 -2.236 RESID 20 (G): C 171.306 171.306 171.880 -0.574 RESID 20 (G): CA 44.193 44.193 42.964 1.229 RESID 20 (G): H 7.532 7.532 7.856 -0.324 RESID 21 (P): HA 4.363 4.363 4.406 -0.043 RESID 21 (P): C 177.141 177.141 176.098 1.043 RESID 21 (P): CA 63.096 63.096 62.139 0.957 RESID 21 (P): CB 32.105 32.105 31.178 0.926 RESID 22 (G): N 107.827 107.827 111.910 -4.083 RESID 22 (G): C 173.270 173.270 173.296 -0.026 RESID 22 (G): CA 45.013 45.013 45.323 -0.310 RESID 22 (G): H 8.264 8.264 7.644 0.620 RESID 23 (G): N 108.700 108.700 108.098 0.602 RESID 23 (G): C 170.292 170.292 173.144 -2.852 RESID 23 (G): CA 43.573 43.573 43.460 0.113 RESID 23 (G): H 7.797 7.797 8.302 -0.505 RESID 24 (P): HA 4.574 4.574 4.515 0.059 RESID 24 (P): C 175.331 175.331 175.982 -0.651 RESID 24 (P): CA 62.105 62.105 62.497 -0.392 RESID 24 (P): CB 34.842 34.842 32.362 2.479 RESID 25 (V): N 121.565 121.565 124.902 -3.337 RESID 25 (V): HA 4.662 4.662 4.433 0.229 RESID 25 (V): C 175.742 175.742 176.049 -0.307 RESID 25 (V): CA 61.384 61.384 61.634 -0.250 RESID 25 (V): CB 32.971 32.971 32.357 0.614 RESID 25 (V): H 8.579 8.579 8.322 0.257 RESID 26 (R): N 127.876 127.876 127.697 0.179 RESID 26 (R): HA 4.582 4.582 4.535 0.047 RESID 26 (R): C 173.144 173.144 175.109 -1.965 RESID 26 (R): CA 54.861 54.861 54.483 0.378 RESID 26 (R): CB 34.589 34.589 32.687 1.902 RESID 26 (R): H 8.856 8.856 8.549 0.307 RESID 27 (W): N 121.571 121.571 121.871 -0.300 RESID 27 (W): HA 5.986 5.986 5.186 0.800 RESID 27 (W): C 175.932 175.932 175.991 -0.059 RESID 27 (W): CA 55.504 55.504 56.047 -0.543 RESID 27 (W): CB 32.584 32.584 31.479 1.105 RESID 27 (W): H 8.858 8.858 8.506 0.352 RESID 28 (Y): N 118.451 118.451 122.201 -3.750 RESID 28 (Y): HA 5.332 5.332 4.901 0.431 RESID 28 (Y): C 175.108 175.108 174.447 0.661 RESID 28 (Y): CA 55.924 55.924 56.945 -1.021 RESID 28 (Y): CB 43.194 43.194 41.950 1.244 RESID 28 (Y): H 9.605 9.605 8.816 0.789 RESID 29 (K): N 120.638 120.638 122.088 -1.450 RESID 29 (K): HA 4.790 4.790 4.531 0.259 RESID 29 (K): C 176.565 176.565 176.844 -0.279 RESID 29 (K): CA 54.496 54.496 54.100 0.396 RESID 29 (K): CB 35.345 35.345 34.110 1.235 RESID 29 (K): H 9.055 9.055 8.833 0.222 RESID 30 (D): N 131.009 131.009 127.982 3.027 RESID 30 (D): HA 4.446 4.446 4.268 0.178 RESID 30 (D): C 176.344 176.344 176.059 0.285 RESID 30 (D): CA 55.846 55.846 55.629 0.217 RESID 30 (D): CB 40.289 40.289 39.683 0.606 RESID 30 (D): H 10.006 10.006 8.985 1.021 RESID 31 (G): N 102.658 102.658 104.166 -1.508 RESID 31 (G): C 173.809 173.809 173.408 0.401 RESID 31 (G): CA 45.127 45.127 44.919 0.208 RESID 31 (G): H 8.903 8.903 8.651 0.252 RESID 32 (E): N 121.796 121.796 120.606 1.190 RESID 32 (E): HA 4.742 4.742 4.825 -0.083 RESID 32 (E): C 175.789 175.789 175.174 0.615 RESID 32 (E): CA 54.496 54.496 54.792 -0.297 RESID 32 (E): CB 31.161 31.161 32.313 -1.152 RESID 32 (E): H 8.152 8.152 7.852 0.300 RESID 33 (R): N 126.589 126.589 125.024 1.565 RESID 33 (R): HA 3.927 3.927 4.217 -0.290 RESID 33 (R): C 176.296 176.296 175.372 0.924 RESID 33 (R): CA 56.344 56.344 56.570 -0.226 RESID 33 (R): CB 29.803 29.803 30.162 -0.359 RESID 33 (R): H 8.928 8.928 8.699 0.229 RESID 34 (L): N 127.490 127.490 122.033 5.457 RESID 34 (L): HA 4.597 4.597 4.514 0.083 RESID 34 (L): C 175.361 175.361 176.495 -1.134 RESID 34 (L): CA 53.656 53.656 54.131 -0.475 RESID 34 (L): CB 44.501 44.501 43.265 1.236 RESID 34 (L): H 8.668 8.668 8.101 0.567 RESID 35 (A): N 124.016 124.016 123.543 0.473 RESID 35 (A): HA 4.549 4.549 4.595 -0.046 RESID 35 (A): C 175.757 175.757 177.136 -1.379 RESID 35 (A): CA 50.039 50.039 50.628 -0.589 RESID 35 (A): CB 21.822 21.822 20.881 0.941 RESID 35 (A): H 8.177 8.177 8.151 0.026 RESID 36 (S): N 114.574 114.574 117.575 -3.001 RESID 36 (S): HA 4.440 4.440 4.674 -0.234 RESID 36 (S): C 174.005 174.005 174.134 -0.129 RESID 36 (S): CA 57.610 57.610 58.300 -0.689 RESID 36 (S): CB 62.056 62.056 62.288 -0.232 RESID 36 (S): H 8.444 8.444 8.693 -0.249 RESID 37 (Q): N 126.057 126.057 123.749 2.308 RESID 37 (Q): HA 4.452 4.452 4.452 0.000 RESID 37 (Q): C 175.599 175.599 176.464 -0.865 RESID 37 (Q): CA 55.433 55.433 55.693 -0.260 RESID 37 (Q): CB 29.970 29.970 30.035 -0.065 RESID 37 (Q): H 8.477 8.477 7.755 0.722 RESID 39 (R): HA 4.228 4.228 3.952 0.276 RESID 39 (R): C 174.776 174.776 174.923 -0.147 RESID 39 (R): CA 57.143 57.143 57.143 0.000 RESID 39 (R): CB 30.504 30.504 28.811 1.693 RESID 40 (V): N 119.931 119.931 119.917 0.014 RESID 40 (V): HA 4.602 4.602 4.490 0.112 RESID 40 (V): C 174.854 174.854 175.522 -0.668 RESID 40 (V): CA 61.663 61.663 61.331 0.332 RESID 40 (V): CB 32.800 32.800 30.704 2.096 RESID 40 (V): H 7.662 7.662 7.735 -0.073 RESID 41 (Q): N 125.689 125.689 127.540 -1.851 RESID 41 (Q): HA 4.531 4.531 4.659 -0.128 RESID 41 (Q): C 173.952 173.952 174.083 -0.131 RESID 41 (Q): CA 53.656 53.656 54.562 -0.907 RESID 41 (Q): CB 31.817 31.817 31.566 0.251 RESID 41 (Q): H 8.937 8.937 8.564 0.373 RESID 42 (L): N 123.562 123.562 126.606 -3.044 RESID 42 (L): HA 4.984 4.984 4.918 0.066 RESID 42 (L): C 176.565 176.565 176.448 0.117 RESID 42 (L): CA 52.931 52.931 53.414 -0.483 RESID 42 (L): CB 42.474 42.474 42.434 0.041 RESID 42 (L): H 8.231 8.231 8.673 -0.442 RESID 43 (E): N 124.016 124.016 125.507 -1.491 RESID 43 (E): HA 4.656 4.656 4.375 0.281 RESID 43 (E): C 175.346 175.346 175.446 -0.100 RESID 43 (E): CA 54.723 54.723 55.160 -0.437 RESID 43 (E): CB 32.841 32.841 29.071 3.770 RESID 43 (E): H 9.309 9.309 8.595 0.714 RESID 44 (Q): N 125.220 125.220 124.273 0.947 RESID 44 (Q): HA 4.928 4.928 4.600 0.328 RESID 44 (Q): C 174.332 174.332 175.735 -1.403 RESID 44 (Q): CA 54.832 54.832 55.053 -0.221 RESID 44 (Q): CB 30.726 30.726 28.818 1.908 RESID 44 (Q): H 8.825 8.825 8.530 0.295 RESID 45 (A): N 129.999 129.999 127.034 2.965 RESID 45 (A): HA 4.672 4.672 4.678 -0.006 RESID 45 (A): C 177.056 177.056 177.248 -0.192 RESID 45 (A): CA 50.716 50.716 51.489 -0.773 RESID 45 (A): CB 18.798 18.798 19.962 -1.164 RESID 45 (A): H 8.636 8.636 8.977 -0.341 RESID 46 (G): CA 46.885 46.885 46.030 0.855 RESID 47 (A): HA 4.183 4.183 4.287 -0.104 RESID 47 (A): C 176.586 176.586 177.312 -0.726 RESID 47 (A): CA 53.068 53.068 52.859 0.208 RESID 47 (A): CB 18.714 18.714 19.542 -0.828 RESID 48 (R): N 119.282 119.282 121.202 -1.920 RESID 48 (R): HA 4.635 4.635 4.659 -0.024 RESID 48 (R): C 174.348 174.348 175.296 -0.948 RESID 48 (R): CA 55.672 55.672 55.319 0.353 RESID 48 (R): CB 31.413 31.413 29.462 1.951 RESID 48 (R): H 7.725 7.725 8.281 -0.556 RESID 49 (Q): N 125.499 125.499 124.972 0.527 RESID 49 (Q): HA 4.961 4.961 4.868 0.093 RESID 49 (Q): C 174.427 174.427 175.207 -0.780 RESID 49 (Q): CA 53.404 53.404 54.012 -0.608 RESID 49 (Q): CB 30.133 30.133 30.303 -0.170 RESID 49 (Q): H 9.086 9.086 7.929 1.157 RESID 50 (V): N 121.957 121.957 125.391 -3.434 RESID 50 (V): HA 5.185 5.185 4.875 0.310 RESID 50 (V): C 173.714 173.714 174.571 -0.857 RESID 50 (V): CA 60.314 60.314 60.586 -0.272 RESID 50 (V): CB 36.154 36.154 32.379 3.775 RESID 50 (V): H 8.687 8.687 8.745 -0.058 RESID 51 (L): N 129.580 129.580 130.243 -0.663 RESID 51 (L): HA 4.389 4.389 4.754 -0.365 RESID 51 (L): C 174.427 174.427 174.753 -0.326 RESID 51 (L): CA 53.536 53.536 52.718 0.818 RESID 51 (L): CB 42.056 42.056 41.350 0.706 RESID 51 (L): H 8.380 8.380 7.965 0.415 RESID 52 (R): N 125.706 125.706 127.924 -2.218 RESID 52 (R): HA 5.255 5.255 5.106 0.149 RESID 52 (R): C 174.981 174.981 175.313 -0.332 RESID 52 (R): CA 53.992 53.992 54.150 -0.158 RESID 52 (R): CB 33.497 33.497 31.597 1.900 RESID 52 (R): H 8.956 8.956 8.691 0.265 RESID 53 (V): N 123.212 123.212 125.945 -2.733 RESID 53 (V): HA 4.619 4.619 4.186 0.433 RESID 53 (V): C 175.124 175.124 175.213 -0.089 RESID 53 (V): CA 61.092 61.092 61.766 -0.674 RESID 53 (V): CB 34.527 34.527 31.098 3.429 RESID 53 (V): H 8.511 8.511 8.320 0.191 RESID 54 (Q): N 126.653 126.653 128.688 -2.035 RESID 54 (Q): HA 4.518 4.518 4.056 0.462 RESID 54 (Q): C 176.296 176.296 175.263 1.033 RESID 54 (Q): CA 55.022 55.022 56.945 -1.923 RESID 54 (Q): CB 29.749 29.749 28.081 1.668 RESID 54 (Q): H 8.509 8.509 8.265 0.244 RESID 55 (G): N 114.559 114.559 112.102 2.457 RESID 55 (G): C 174.585 174.585 173.280 1.305 RESID 55 (G): CA 47.319 47.319 45.843 1.476 RESID 55 (G): H 8.420 8.420 8.138 0.282 RESID 56 (A): N 122.793 122.793 124.818 -2.025 RESID 56 (A): HA 4.088 4.088 3.935 0.153 RESID 56 (A): C 177.120 177.120 175.356 1.764 RESID 56 (A): CA 53.051 53.051 53.070 -0.019 RESID 56 (A): CB 18.051 18.051 17.239 0.812 RESID 56 (A): H 8.977 8.977 8.135 0.842 RESID 57 (R): N 122.118 122.118 119.933 2.185 RESID 57 (R): HA 4.751 4.751 4.521 0.230 RESID 57 (R): C 177.231 177.231 175.361 1.870 RESID 57 (R): CA 53.236 53.236 56.544 -3.308 RESID 57 (R): CB 33.526 33.526 32.560 0.966 RESID 57 (R): H 9.709 9.709 8.746 0.963 RESID 59 (G): C 174.202 174.202 174.700 -0.498 RESID 59 (G): CA 45.899 45.899 45.730 0.169 RESID 60 (D): N 116.489 116.489 119.673 -3.184 RESID 60 (D): HA 4.671 4.671 4.657 0.014 RESID 60 (D): C 176.692 176.692 176.416 0.276 RESID 60 (D): CA 54.854 54.854 55.434 -0.579 RESID 60 (D): CB 41.130 41.130 40.974 0.156 RESID 60 (D): H 8.300 8.300 8.470 -0.170 RESID 61 (A): N 122.793 122.793 121.206 1.587 RESID 61 (A): HA 4.105 4.105 4.463 -0.358 RESID 61 (A): C 176.581 176.581 176.879 -0.298 RESID 61 (A): CA 52.732 52.732 52.734 -0.002 RESID 61 (A): CB 19.806 19.806 19.084 0.722 RESID 61 (A): H 7.551 7.551 7.912 -0.361 RESID 62 (G): N 108.029 108.029 112.102 -4.073 RESID 62 (G): C 171.274 171.274 172.792 -1.518 RESID 62 (G): CA 44.826 44.826 45.417 -0.591 RESID 62 (G): H 8.720 8.720 7.682 1.038 RESID 63 (E): N 122.343 122.343 120.920 1.423 RESID 63 (E): HA 5.134 5.134 5.130 0.004 RESID 63 (E): C 175.900 175.900 175.870 0.030 RESID 63 (E): CA 55.309 55.309 55.265 0.044 RESID 63 (E): CB 31.183 31.183 29.878 1.305 RESID 63 (E): H 9.038 9.038 8.306 0.732 RESID 64 (Y): N 128.776 128.776 125.232 3.544 RESID 64 (Y): HA 5.769 5.769 5.578 0.191 RESID 64 (Y): C 174.157 174.157 175.667 -1.510 RESID 64 (Y): CA 56.596 56.596 57.397 -0.801 RESID 64 (Y): CB 40.857 40.857 40.133 0.724 RESID 64 (Y): H 9.984 9.984 9.410 0.574 RESID 65 (L): N 125.560 125.560 125.794 -0.234 RESID 65 (L): HA 5.360 5.360 5.038 0.322 RESID 65 (L): C 174.617 174.617 175.695 -1.078 RESID 65 (L): CA 53.294 53.294 53.758 -0.464 RESID 65 (L): CB 46.296 46.296 43.936 2.360 RESID 65 (L): H 9.385 9.385 8.880 0.505 RESID 66 (C): N 127.135 127.135 128.980 -1.845 RESID 66 (C): HA 3.994 3.994 4.470 -0.476 RESID 66 (C): C 172.383 172.383 173.790 -1.407 RESID 66 (C): CA 57.828 57.828 56.553 1.275 RESID 66 (C): CB 26.535 26.535 26.174 0.361 RESID 66 (C): H 9.102 9.102 8.984 0.118 RESID 67 (D): N 129.420 129.420 129.464 -0.044 RESID 67 (D): HA 4.953 4.953 4.728 0.225 RESID 67 (D): C 173.128 173.128 174.203 -1.075 RESID 67 (D): CA 53.459 53.459 53.617 -0.158 RESID 67 (D): CB 44.249 44.249 42.242 2.007 RESID 67 (D): H 9.296 9.296 8.339 0.957 RESID 68 (A): N 129.162 129.162 129.506 -0.344 RESID 68 (A): HA 5.054 5.054 4.879 0.175 RESID 68 (A): C 175.108 175.108 175.544 -0.436 RESID 68 (A): CA 49.404 49.404 48.457 0.947 RESID 68 (A): CB 21.402 21.402 20.593 0.809 RESID 68 (A): H 8.179 8.179 7.712 0.467 RESID 69 (P): HA 4.165 4.165 4.250 -0.085 RESID 69 (P): C 177.840 177.840 176.743 1.097 RESID 69 (P): CA 65.906 65.906 64.240 1.666 RESID 69 (P): CB 31.744 31.744 32.303 -0.559 RESID 70 (Q): N 113.851 113.851 119.097 -5.246 RESID 70 (Q): HA 4.363 4.363 4.409 -0.046 RESID 70 (Q): C 174.744 174.744 174.331 0.413 RESID 70 (Q): CA 55.239 55.239 54.851 0.388 RESID 70 (Q): CB 29.355 29.355 28.970 0.385 RESID 70 (Q): H 9.053 9.053 8.173 0.880 RESID 71 (D): N 118.081 118.081 121.685 -3.604 RESID 71 (D): HA 4.824 4.824 4.320 0.504 RESID 71 (D): C 173.017 173.017 174.183 -1.166 RESID 71 (D): CA 53.992 53.992 54.733 -0.741 RESID 71 (D): CB 44.449 44.449 41.937 2.512 RESID 71 (D): H 7.336 7.336 8.352 -1.016 RESID 72 (S): N 114.356 114.356 117.249 -2.893 RESID 72 (S): HA 5.209 5.209 5.270 -0.061 RESID 72 (S): C 174.189 174.189 173.801 0.388 RESID 72 (S): CA 57.604 57.604 57.309 0.296 RESID 72 (S): CB 64.697 64.697 65.287 -0.590 RESID 72 (S): H 8.161 8.161 8.324 -0.163 RESID 73 (R): N 122.793 122.793 126.376 -3.583 RESID 73 (R): HA 4.696 4.696 4.694 0.002 RESID 73 (R): C 173.460 173.460 174.663 -1.203 RESID 73 (R): CA 53.404 53.404 54.716 -1.312 RESID 73 (R): CB 33.600 33.600 33.550 0.050 RESID 73 (R): H 8.592 8.592 8.633 -0.041 RESID 74 (I): N 122.343 122.343 123.143 -0.800 RESID 74 (I): HA 5.154 5.154 4.741 0.413 RESID 74 (I): C 175.266 175.266 174.796 0.470 RESID 74 (I): CA 59.620 59.620 59.327 0.293 RESID 74 (I): CB 40.889 40.889 39.289 1.600 RESID 74 (I): H 8.262 8.262 8.602 -0.340 RESID 75 (F): N 126.428 126.428 125.754 0.674 RESID 75 (F): HA 5.524 5.524 5.239 0.285 RESID 75 (F): C 174.680 174.680 174.895 -0.215 RESID 75 (F): CA 55.570 55.570 55.759 -0.189 RESID 75 (F): CB 42.186 42.186 40.162 2.024 RESID 75 (F): H 9.932 9.932 9.312 0.620 RESID 76 (L): N 126.068 126.068 126.104 -0.036 RESID 76 (L): HA 5.124 5.124 4.501 0.623 RESID 76 (L): C 176.138 176.138 175.841 0.297 RESID 76 (L): CA 53.799 53.799 54.808 -1.009 RESID 76 (L): CB 41.851 41.851 42.104 -0.253 RESID 76 (L): H 9.091 9.091 8.885 0.206 RESID 77 (V): N 129.130 129.130 126.917 2.213 RESID 77 (V): HA 5.109 5.109 5.078 0.031 RESID 77 (V): C 176.597 176.597 175.888 0.709 RESID 77 (V): CA 61.384 61.384 61.465 -0.082 RESID 77 (V): CB 33.846 33.846 33.662 0.184 RESID 77 (V): H 9.408 9.408 8.239 1.169 RESID 78 (S): N 124.016 124.016 125.184 -1.168 RESID 78 (S): HA 4.908 4.908 4.789 0.119 RESID 78 (S): C 172.431 172.431 172.753 -0.322 RESID 78 (S): CA 56.344 56.344 57.101 -0.757 RESID 78 (S): CB 65.164 65.164 64.380 0.784 RESID 78 (S): H 9.125 9.125 8.481 0.644 RESID 79 (V): N 124.402 124.402 127.197 -2.795 RESID 79 (V): HA 4.535 4.535 4.531 0.004 RESID 79 (V): C 174.744 174.744 176.181 -1.437 RESID 79 (V): CA 61.028 61.028 61.591 -0.563 RESID 79 (V): CB 32.741 32.741 30.790 1.952 RESID 79 (V): H 8.638 8.638 8.803 -0.165 RESID 80 (E): N 124.145 124.145 126.030 -1.885 RESID 80 (E): HA 4.561 4.561 4.619 -0.058 RESID 80 (E): C 174.839 174.839 174.897 -0.058 RESID 80 (E): CA 54.664 54.664 54.807 -0.143 RESID 80 (E): CB 32.237 32.237 32.214 0.023 RESID 80 (E): H 8.281 8.281 8.868 -0.587 RESID 81 (E): N 123.244 123.244 119.198 4.046 RESID 81 (E): HA 4.439 4.439 4.134 0.305 RESID 81 (E): C 173.841 173.841 174.452 -0.611 RESID 81 (E): CA 54.611 54.611 55.765 -1.154 RESID 81 (E): CB 29.046 29.046 29.057 -0.011 RESID 81 (E): H 8.656 8.656 8.665 -0.009 N HA C CA CB H RESID 3 (R): -0.017 0.359 0.386 0.428 -0.477 1.091 RESID 4 (V): -1.190 -0.021 -0.949 0.542 1.306 0.365 RESID 5 (R): -1.237 0.233 0.215 -1.280 -0.078 0.030 RESID 6 (S): 1.001 -0.004 0.609 -0.487 -0.555 -0.321 RESID 7 (T): 2.156 -0.568 -0.259 0.979 0.121 -0.118 RESID 8 (P): ----- -0.542 0.559 1.009 -0.937 ----- RESID 9 (G): 1.297 ----- 1.207 0.177 ----- 1.421 RESID 10 (G): 0.134 ----- -0.039 -2.202 ----- 0.109 RESID 11 (D): -1.471 0.534 1.248 -0.295 -2.318 0.327 RESID 12 (L): -1.227 -0.170 -0.013 -0.383 0.795 0.607 RESID 13 (E): -1.848 0.186 -1.757 0.319 1.568 -0.111 RESID 14 (L): -2.637 -0.455 -1.278 -0.830 -1.667 0.454 RESID 15 (V): -3.309 0.366 -0.629 -0.305 0.992 -0.380 RESID 16 (V): 1.206 -0.265 -2.270 -0.715 2.357 1.258 RESID 17 (H): 3.284 0.315 0.405 -0.417 -0.605 -0.036 RESID 18 (L): 8.147 0.240 0.752 -1.382 0.730 1.030 RESID 19 (S): -0.129 -0.326 -0.146 0.824 -1.509 0.855 RESID 20 (G): -2.236 ----- -0.574 1.229 ----- -0.324 RESID 21 (P): ----- -0.043 1.043 0.957 0.926 ----- RESID 22 (G): -4.083 ----- -0.026 -0.310 ----- 0.620 RESID 23 (G): 0.602 ----- -2.852 0.113 ----- -0.505 RESID 24 (P): ----- 0.059 -0.651 -0.392 2.479 ----- RESID 25 (V): -3.337 0.229 -0.307 -0.250 0.614 0.257 RESID 26 (R): 0.179 0.047 -1.965 0.378 1.902 0.307 RESID 27 (W): -0.300 0.800 -0.059 -0.543 1.105 0.352 RESID 28 (Y): -3.750 0.431 0.661 -1.021 1.244 0.789 RESID 29 (K): -1.450 0.259 -0.279 0.396 1.235 0.222 RESID 30 (D): 3.027 0.178 0.285 0.217 0.606 1.021 RESID 31 (G): -1.508 ----- 0.401 0.208 ----- 0.252 RESID 32 (E): 1.190 -0.083 0.615 -0.297 -1.152 0.300 RESID 33 (R): 1.565 -0.290 0.924 -0.226 -0.359 0.229 RESID 34 (L): 5.457 0.083 -1.134 -0.475 1.236 0.567 RESID 35 (A): 0.473 -0.046 -1.379 -0.589 0.941 0.026 RESID 36 (S): -3.001 -0.234 -0.129 -0.689 -0.232 -0.249 RESID 37 (Q): 2.308 0.000 -0.865 -0.260 -0.065 0.722 RESID 39 (R): ----- 0.276 -0.147 0.000 1.693 ----- RESID 40 (V): 0.014 0.112 -0.668 0.332 2.096 -0.073 RESID 41 (Q): -1.851 -0.128 -0.131 -0.907 0.251 0.373 RESID 42 (L): -3.044 0.066 0.117 -0.483 0.041 -0.442 RESID 43 (E): -1.491 0.281 -0.100 -0.437 3.770 0.714 RESID 44 (Q): 0.947 0.328 -1.403 -0.221 1.908 0.295 RESID 45 (A): 2.965 -0.006 -0.192 -0.773 -1.164 -0.341 RESID 46 (G): ----- ----- ----- 0.855 ----- ----- RESID 47 (A): ----- -0.104 -0.726 0.208 -0.828 ----- RESID 48 (R): -1.920 -0.024 -0.948 0.353 1.951 -0.556 RESID 49 (Q): 0.527 0.093 -0.780 -0.608 -0.170 1.157 RESID 50 (V): -3.434 0.310 -0.857 -0.272 3.775 -0.058 RESID 51 (L): -0.663 -0.365 -0.326 0.818 0.706 0.415 RESID 52 (R): -2.218 0.149 -0.332 -0.158 1.900 0.265 RESID 53 (V): -2.733 0.433 -0.089 -0.674 3.429 0.191 RESID 54 (Q): -2.035 0.462 1.033 -1.923 1.668 0.244 RESID 55 (G): 2.457 ----- 1.305 1.476 ----- 0.282 RESID 56 (A): -2.025 0.153 1.764 -0.019 0.812 0.842 RESID 57 (R): 2.185 0.230 1.870 -3.308 0.966 0.963 RESID 59 (G): ----- ----- -0.498 0.169 ----- ----- RESID 60 (D): -3.184 0.014 0.276 -0.579 0.156 -0.170 RESID 61 (A): 1.587 -0.358 -0.298 -0.002 0.722 -0.361 RESID 62 (G): -4.073 ----- -1.518 -0.591 ----- 1.038 RESID 63 (E): 1.423 0.004 0.030 0.044 1.305 0.732 RESID 64 (Y): 3.544 0.191 -1.510 -0.801 0.724 0.574 RESID 65 (L): -0.234 0.322 -1.078 -0.464 2.360 0.505 RESID 66 (C): -1.845 -0.476 -1.407 1.275 0.361 0.118 RESID 67 (D): -0.044 0.225 -1.075 -0.158 2.007 0.957 RESID 68 (A): -0.344 0.175 -0.436 0.947 0.809 0.467 RESID 69 (P): ----- -0.085 1.097 1.666 -0.559 ----- RESID 70 (Q): -5.246 -0.046 0.413 0.388 0.385 0.880 RESID 71 (D): -3.604 0.504 -1.166 -0.741 2.512 -1.016 RESID 72 (S): -2.893 -0.061 0.388 0.296 -0.590 -0.163 RESID 73 (R): -3.583 0.002 -1.203 -1.312 0.050 -0.041 RESID 74 (I): -0.800 0.413 0.470 0.293 1.600 -0.340 RESID 75 (F): 0.674 0.285 -0.215 -0.189 2.024 0.620 RESID 76 (L): -0.036 0.623 0.297 -1.009 -0.253 0.206 RESID 77 (V): 2.213 0.031 0.709 -0.082 0.184 1.169 RESID 78 (S): -1.168 0.119 -0.322 -0.757 0.784 0.644 RESID 79 (V): -2.795 0.004 -1.437 -0.563 1.952 -0.165 RESID 80 (E): -1.885 -0.058 -0.058 -0.143 0.023 -0.587 RESID 81 (E): 4.046 0.305 -0.611 -1.154 -0.011 -0.009 DATA CS_STAT_INFO N RMS: 2.513 ppm Count: 70 Average Difference: 0.424 +/- 2.495 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 87 Average Difference: -0.081 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 77 Average Difference: 0.240 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 78 Average Difference: 0.196 +/- 0.811 ppm DATA CS_STAT_INFO CB RMS: 1.517 ppm Count: 68 Average Difference: -0.787 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 70 Average Difference: -0.294 +/- 0.515 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 120.059 1.223 RESID 2 (T): HA 4.463 4.463 4.185 0.278 RESID 2 (T): C 173.255 173.255 173.705 -0.450 RESID 2 (T): CA 62.056 62.056 62.375 -0.319 RESID 2 (T): CB 70.955 70.955 67.140 3.815 RESID 2 (T): H 8.319 8.319 8.324 -0.005 RESID 3 (R): N 127.535 127.535 125.646 1.889 RESID 3 (R): HA 5.083 5.083 4.393 0.690 RESID 3 (R): C 175.694 175.694 175.475 0.219 RESID 3 (R): CA 55.236 55.236 55.965 -0.729 RESID 3 (R): CB 30.776 30.776 31.531 -0.755 RESID 3 (R): H 8.958 8.958 7.882 1.076 RESID 4 (V): N 125.495 125.495 121.977 3.518 RESID 4 (V): HA 4.332 4.332 4.299 0.033 RESID 4 (V): C 173.365 173.365 174.428 -1.063 RESID 4 (V): CA 61.473 61.473 61.266 0.207 RESID 4 (V): CB 35.854 35.854 35.800 0.054 RESID 4 (V): H 8.812 8.812 8.204 0.608 RESID 5 (R): N 127.554 127.554 127.302 0.252 RESID 5 (R): HA 5.175 5.175 5.058 0.117 RESID 5 (R): C 175.694 175.694 175.511 0.183 RESID 5 (R): CA 54.373 54.373 55.269 -0.896 RESID 5 (R): CB 31.679 31.679 31.956 -0.277 RESID 5 (R): H 8.712 8.712 8.627 0.085 RESID 6 (S): N 120.281 120.281 119.071 1.210 RESID 6 (S): HA 4.762 4.762 4.811 -0.049 RESID 6 (S): C 173.555 173.555 172.939 0.616 RESID 6 (S): CA 56.428 56.428 56.328 0.101 RESID 6 (S): CB 65.450 65.450 65.485 -0.035 RESID 6 (S): H 8.669 8.669 8.489 0.180 RESID 7 (T): N 117.885 117.885 115.140 2.745 RESID 7 (T): HA 4.847 4.847 5.301 -0.454 RESID 7 (T): C 172.748 172.748 173.824 -1.076 RESID 7 (T): CA 59.436 59.436 58.658 0.778 RESID 7 (T): CB 69.938 69.938 69.473 0.465 RESID 7 (T): H 8.362 8.362 8.532 -0.170 RESID 8 (P): HA 4.060 4.060 4.336 -0.276 RESID 8 (P): C 177.966 177.966 176.720 1.246 RESID 8 (P): CA 63.484 63.484 63.190 0.294 RESID 8 (P): CB 30.986 30.986 29.890 1.096 RESID 9 (G): N 114.800 114.800 111.735 3.065 RESID 9 (G): C 174.870 174.870 174.203 0.667 RESID 9 (G): CA 45.147 45.147 44.802 0.345 RESID 9 (G): H 9.824 9.824 8.756 1.068 RESID 10 (G): N 109.721 109.721 109.022 0.699 RESID 10 (G): C 171.924 171.924 172.249 -0.325 RESID 10 (G): CA 43.913 43.913 43.413 0.500 RESID 10 (G): H 8.172 8.172 7.890 0.282 RESID 11 (D): N 119.275 119.275 119.806 -0.531 RESID 11 (D): HA 5.316 5.316 4.681 0.635 RESID 11 (D): C 176.185 176.185 175.858 0.327 RESID 11 (D): CA 53.404 53.404 54.617 -1.213 RESID 11 (D): CB 41.309 41.309 40.976 0.333 RESID 11 (D): H 8.442 8.442 8.411 0.031 RESID 12 (L): N 125.431 125.431 125.559 -0.128 RESID 12 (L): HA 4.426 4.426 4.403 0.023 RESID 12 (L): C 174.934 174.934 175.712 -0.778 RESID 12 (L): CA 53.697 53.697 54.733 -1.036 RESID 12 (L): CB 44.170 44.170 43.510 0.660 RESID 12 (L): H 8.889 8.889 8.176 0.713 RESID 13 (E): N 126.203 126.203 126.527 -0.324 RESID 13 (E): HA 4.901 4.901 4.686 0.215 RESID 13 (E): C 173.555 173.555 175.047 -1.492 RESID 13 (E): CA 55.168 55.168 55.244 -0.076 RESID 13 (E): CB 32.489 32.489 32.077 0.412 RESID 13 (E): H 8.469 8.469 8.362 0.107 RESID 14 (L): N 127.480 127.480 129.642 -2.162 RESID 14 (L): HA 4.222 4.222 4.630 -0.408 RESID 14 (L): C 174.221 174.221 175.498 -1.277 RESID 14 (L): CA 52.900 52.900 53.977 -1.077 RESID 14 (L): CB 40.861 40.861 42.275 -1.413 RESID 14 (L): H 9.082 9.082 8.810 0.272 RESID 15 (V): N 122.038 122.038 126.478 -4.440 RESID 15 (V): HA 4.761 4.761 4.375 0.386 RESID 15 (V): C 175.330 175.330 175.550 -0.220 RESID 15 (V): CA 61.468 61.468 61.870 -0.402 RESID 15 (V): CB 33.749 33.749 31.762 1.987 RESID 15 (V): H 8.105 8.105 8.480 -0.375 RESID 16 (V): N 127.741 127.741 127.370 0.371 RESID 16 (V): HA 4.285 4.285 4.475 -0.190 RESID 16 (V): C 173.555 173.555 175.045 -1.490 RESID 16 (V): CA 61.020 61.020 61.614 -0.594 RESID 16 (V): CB 35.604 35.604 33.483 2.121 RESID 16 (V): H 9.335 9.335 8.399 0.936 RESID 17 (H): N 126.695 126.695 122.971 3.724 RESID 17 (H): HA 5.023 5.023 5.252 -0.229 RESID 17 (H): C 175.710 175.710 175.392 0.318 RESID 17 (H): CA 55.225 55.225 54.699 0.526 RESID 17 (H): CB 30.418 30.418 29.552 0.866 RESID 17 (H): H 8.710 8.710 8.669 0.041 RESID 18 (L): N 124.981 124.981 119.845 5.136 RESID 18 (L): HA 4.311 4.311 4.282 0.029 RESID 18 (L): C 177.357 177.357 177.270 0.087 RESID 18 (L): CA 54.162 54.162 55.098 -0.936 RESID 18 (L): CB 43.005 43.005 41.834 1.171 RESID 18 (L): H 8.941 8.941 8.003 0.938 RESID 19 (S): N 116.428 116.428 115.206 1.222 RESID 19 (S): HA 4.280 4.280 4.501 -0.221 RESID 19 (S): C 174.348 174.348 174.660 -0.312 RESID 19 (S): CA 59.696 59.696 58.731 0.965 RESID 19 (S): CB 63.364 63.364 63.283 0.081 RESID 19 (S): H 9.513 9.513 8.291 1.222 RESID 20 (G): N 107.975 107.975 111.238 -3.263 RESID 20 (G): C 171.306 171.306 173.541 -2.235 RESID 20 (G): CA 44.193 44.193 43.463 0.730 RESID 20 (G): H 7.532 7.532 7.939 -0.407 RESID 21 (P): HA 4.363 4.363 4.520 -0.157 RESID 21 (P): C 177.141 177.141 176.535 0.606 RESID 21 (P): CA 63.096 63.096 62.971 0.125 RESID 21 (P): CB 32.105 32.105 31.664 0.441 RESID 22 (G): N 107.827 107.827 107.197 0.630 RESID 22 (G): C 173.270 173.270 172.816 0.454 RESID 22 (G): CA 45.013 45.013 45.059 -0.047 RESID 22 (G): H 8.264 8.264 7.301 0.963 RESID 23 (G): N 108.700 108.700 107.408 1.292 RESID 23 (G): C 170.292 170.292 172.034 -1.742 RESID 23 (G): CA 43.573 43.573 45.025 -1.452 RESID 23 (G): H 7.797 7.797 7.957 -0.160 RESID 24 (P): HA 4.574 4.574 4.551 0.023 RESID 24 (P): C 175.331 175.331 175.746 -0.415 RESID 24 (P): CA 62.105 62.105 62.511 -0.406 RESID 24 (P): CB 34.842 34.842 33.012 1.830 RESID 25 (V): N 121.565 121.565 119.287 2.278 RESID 25 (V): HA 4.662 4.662 4.396 0.266 RESID 25 (V): C 175.742 175.742 176.093 -0.351 RESID 25 (V): CA 61.384 61.384 60.471 0.913 RESID 25 (V): CB 32.971 32.971 32.927 0.044 RESID 25 (V): H 8.579 8.579 8.248 0.331 RESID 26 (R): N 127.876 127.876 123.946 3.930 RESID 26 (R): HA 4.582 4.582 4.511 0.071 RESID 26 (R): C 173.144 173.144 174.797 -1.653 RESID 26 (R): CA 54.861 54.861 54.913 -0.053 RESID 26 (R): CB 34.589 34.589 32.368 2.221 RESID 26 (R): H 8.856 8.856 8.168 0.688 RESID 27 (W): N 121.571 121.571 119.958 1.613 RESID 27 (W): HA 5.986 5.986 5.156 0.830 RESID 27 (W): C 175.932 175.932 175.305 0.627 RESID 27 (W): CA 55.504 55.504 56.154 -0.650 RESID 27 (W): CB 32.584 32.584 32.173 0.411 RESID 27 (W): H 8.858 8.858 8.367 0.491 RESID 28 (Y): N 118.451 118.451 122.858 -4.407 RESID 28 (Y): HA 5.332 5.332 4.684 0.648 RESID 28 (Y): C 175.108 175.108 174.236 0.872 RESID 28 (Y): CA 55.924 55.924 56.812 -0.888 RESID 28 (Y): CB 43.194 43.194 42.519 0.675 RESID 28 (Y): H 9.605 9.605 8.809 0.796 RESID 29 (K): N 120.638 120.638 120.002 0.636 RESID 29 (K): HA 4.790 4.790 4.781 0.009 RESID 29 (K): C 176.565 176.565 176.367 0.198 RESID 29 (K): CA 54.496 54.496 55.097 -0.602 RESID 29 (K): CB 35.345 35.345 34.509 0.836 RESID 29 (K): H 9.055 9.055 8.666 0.389 RESID 30 (D): N 131.009 131.009 128.757 2.252 RESID 30 (D): HA 4.446 4.446 4.269 0.177 RESID 30 (D): C 176.344 176.344 176.271 0.073 RESID 30 (D): CA 55.846 55.846 55.473 0.373 RESID 30 (D): CB 40.289 40.289 40.411 -0.122 RESID 30 (D): H 10.006 10.006 8.966 1.040 RESID 31 (G): N 102.658 102.658 103.752 -1.094 RESID 31 (G): C 173.809 173.809 173.686 0.123 RESID 31 (G): CA 45.127 45.127 44.919 0.208 RESID 31 (G): H 8.903 8.903 8.710 0.193 RESID 32 (E): N 121.796 121.796 121.416 0.380 RESID 32 (E): HA 4.742 4.742 4.759 -0.017 RESID 32 (E): C 175.789 175.789 175.581 0.208 RESID 32 (E): CA 54.496 54.496 54.620 -0.124 RESID 32 (E): CB 31.161 31.161 31.744 -0.584 RESID 32 (E): H 8.152 8.152 7.932 0.220 RESID 33 (R): N 126.589 126.589 126.099 0.490 RESID 33 (R): HA 3.927 3.927 4.233 -0.306 RESID 33 (R): C 176.296 176.296 175.352 0.944 RESID 33 (R): CA 56.344 56.344 56.404 -0.060 RESID 33 (R): CB 29.803 29.803 30.067 -0.264 RESID 33 (R): H 8.928 8.928 8.729 0.199 RESID 34 (L): N 127.490 127.490 122.457 5.033 RESID 34 (L): HA 4.597 4.597 4.440 0.157 RESID 34 (L): C 175.361 175.361 176.763 -1.402 RESID 34 (L): CA 53.656 53.656 53.977 -0.321 RESID 34 (L): CB 44.501 44.501 42.945 1.556 RESID 34 (L): H 8.668 8.668 7.949 0.719 RESID 35 (A): N 124.016 124.016 123.546 0.470 RESID 35 (A): HA 4.549 4.549 4.551 -0.002 RESID 35 (A): C 175.757 175.757 177.102 -1.345 RESID 35 (A): CA 50.039 50.039 50.587 -0.548 RESID 35 (A): CB 21.822 21.822 20.588 1.234 RESID 35 (A): H 8.177 8.177 8.119 0.058 RESID 36 (S): N 114.574 114.574 117.016 -2.442 RESID 36 (S): HA 4.440 4.440 4.341 0.099 RESID 36 (S): C 174.005 174.005 174.237 -0.232 RESID 36 (S): CA 57.610 57.610 58.459 -0.849 RESID 36 (S): CB 62.056 62.056 62.548 -0.492 RESID 36 (S): H 8.444 8.444 8.573 -0.129 RESID 37 (Q): N 126.057 126.057 123.837 2.220 RESID 37 (Q): HA 4.452 4.452 4.577 -0.126 RESID 37 (Q): C 175.599 175.599 175.849 -0.250 RESID 37 (Q): CA 55.433 55.433 53.788 1.645 RESID 37 (Q): CB 29.970 29.970 31.203 -1.233 RESID 37 (Q): H 8.477 8.477 8.447 0.030 RESID 39 (R): HA 4.228 4.228 4.058 0.170 RESID 39 (R): C 174.776 174.776 175.219 -0.443 RESID 39 (R): CA 57.143 57.143 58.215 -1.072 RESID 39 (R): CB 30.504 30.504 29.771 0.733 RESID 40 (V): N 119.931 119.931 121.596 -1.665 RESID 40 (V): HA 4.602 4.602 4.549 0.053 RESID 40 (V): C 174.854 174.854 174.774 0.080 RESID 40 (V): CA 61.663 61.663 61.145 0.518 RESID 40 (V): CB 32.800 32.800 30.302 2.498 RESID 40 (V): H 7.662 7.662 7.698 -0.036 RESID 41 (Q): N 125.689 125.689 125.885 -0.196 RESID 41 (Q): HA 4.531 4.531 4.764 -0.233 RESID 41 (Q): C 173.952 173.952 174.712 -0.760 RESID 41 (Q): CA 53.656 53.656 54.492 -0.836 RESID 41 (Q): CB 31.817 31.817 30.586 1.231 RESID 41 (Q): H 8.937 8.937 8.476 0.461 RESID 42 (L): N 123.562 123.562 125.048 -1.486 RESID 42 (L): HA 4.984 4.984 4.679 0.305 RESID 42 (L): C 176.565 176.565 176.237 0.328 RESID 42 (L): CA 52.931 52.931 53.517 -0.585 RESID 42 (L): CB 42.474 42.474 43.609 -1.135 RESID 42 (L): H 8.231 8.231 8.576 -0.345 RESID 43 (E): N 124.016 124.016 124.212 -0.196 RESID 43 (E): HA 4.656 4.656 4.674 -0.018 RESID 43 (E): C 175.346 175.346 175.035 0.311 RESID 43 (E): CA 54.723 54.723 54.806 -0.083 RESID 43 (E): CB 32.841 32.841 32.442 0.399 RESID 43 (E): H 9.309 9.309 8.394 0.915 RESID 44 (Q): N 125.220 125.220 125.224 -0.004 RESID 44 (Q): HA 4.928 4.928 4.954 -0.026 RESID 44 (Q): C 174.332 174.332 174.680 -0.348 RESID 44 (Q): CA 54.832 54.832 55.160 -0.328 RESID 44 (Q): CB 30.726 30.726 28.884 1.843 RESID 44 (Q): H 8.825 8.825 8.981 -0.156 RESID 45 (A): N 129.999 129.999 128.683 1.316 RESID 45 (A): HA 4.672 4.672 4.737 -0.065 RESID 45 (A): C 177.056 177.056 177.064 -0.008 RESID 45 (A): CA 50.716 50.716 52.396 -1.680 RESID 45 (A): CB 18.798 18.798 20.137 -1.339 RESID 45 (A): H 8.636 8.636 8.575 0.061 RESID 46 (G): CA 46.885 46.885 45.716 1.169 RESID 47 (A): HA 4.183 4.183 4.259 -0.076 RESID 47 (A): C 176.586 176.586 177.510 -0.924 RESID 47 (A): CA 53.068 53.068 53.470 -0.402 RESID 47 (A): CB 18.714 18.714 19.384 -0.669 RESID 48 (R): N 119.282 119.282 119.884 -0.602 RESID 48 (R): HA 4.635 4.635 5.100 -0.465 RESID 48 (R): C 174.348 174.348 175.229 -0.881 RESID 48 (R): CA 55.672 55.672 55.117 0.555 RESID 48 (R): CB 31.413 31.413 31.144 0.269 RESID 48 (R): H 7.725 7.725 8.119 -0.394 RESID 49 (Q): N 125.499 125.499 126.021 -0.522 RESID 49 (Q): HA 4.961 4.961 5.073 -0.112 RESID 49 (Q): C 174.427 174.427 174.589 -0.162 RESID 49 (Q): CA 53.404 53.404 54.081 -0.677 RESID 49 (Q): CB 30.133 30.133 32.300 -2.167 RESID 49 (Q): H 9.086 9.086 8.023 1.063 RESID 50 (V): N 121.957 121.957 124.415 -2.458 RESID 50 (V): HA 5.185 5.185 5.088 0.097 RESID 50 (V): C 173.714 173.714 174.265 -0.551 RESID 50 (V): CA 60.314 60.314 60.629 -0.315 RESID 50 (V): CB 36.154 36.154 33.682 2.472 RESID 50 (V): H 8.687 8.687 8.351 0.336 RESID 51 (L): N 129.580 129.580 129.650 -0.070 RESID 51 (L): HA 4.389 4.389 4.942 -0.553 RESID 51 (L): C 174.427 174.427 174.521 -0.094 RESID 51 (L): CA 53.536 53.536 52.380 1.156 RESID 51 (L): CB 42.056 42.056 42.805 -0.749 RESID 51 (L): H 8.380 8.380 7.564 0.816 RESID 52 (R): N 125.706 125.706 127.474 -1.768 RESID 52 (R): HA 5.255 5.255 4.808 0.447 RESID 52 (R): C 174.981 174.981 174.501 0.480 RESID 52 (R): CA 53.992 53.992 54.042 -0.050 RESID 52 (R): CB 33.497 33.497 31.649 1.848 RESID 52 (R): H 8.956 8.956 8.384 0.572 RESID 53 (V): N 123.212 123.212 126.503 -3.291 RESID 53 (V): HA 4.619 4.619 4.511 0.108 RESID 53 (V): C 175.124 175.124 175.694 -0.570 RESID 53 (V): CA 61.092 61.092 61.265 -0.173 RESID 53 (V): CB 34.527 34.527 32.235 2.292 RESID 53 (V): H 8.511 8.511 8.744 -0.233 RESID 54 (Q): N 126.653 126.653 127.903 -1.250 RESID 54 (Q): HA 4.518 4.518 4.313 0.205 RESID 54 (Q): C 176.296 176.296 176.663 -0.367 RESID 54 (Q): CA 55.022 55.022 55.463 -0.441 RESID 54 (Q): CB 29.749 29.749 29.647 0.102 RESID 54 (Q): H 8.509 8.509 8.199 0.310 RESID 55 (G): N 114.559 114.559 108.379 6.180 RESID 55 (G): C 174.585 174.585 173.990 0.595 RESID 55 (G): CA 47.319 47.319 44.961 2.358 RESID 55 (G): H 8.420 8.420 8.205 0.215 RESID 56 (A): N 122.793 122.793 122.238 0.555 RESID 56 (A): HA 4.088 4.088 4.293 -0.205 RESID 56 (A): C 177.120 177.120 176.003 1.117 RESID 56 (A): CA 53.051 53.051 52.337 0.715 RESID 56 (A): CB 18.051 18.051 19.219 -1.168 RESID 56 (A): H 8.977 8.977 7.991 0.986 RESID 57 (R): N 122.118 122.118 126.089 -3.971 RESID 57 (R): HA 4.751 4.751 4.459 0.292 RESID 57 (R): C 177.231 177.231 176.971 0.260 RESID 57 (R): CA 53.236 53.236 56.926 -3.690 RESID 57 (R): CB 33.526 33.526 31.609 1.917 RESID 57 (R): H 9.709 9.709 8.446 1.263 RESID 59 (G): C 174.202 174.202 174.994 -0.792 RESID 59 (G): CA 45.899 45.899 45.757 0.142 RESID 60 (D): N 116.489 116.489 121.295 -4.806 RESID 60 (D): HA 4.671 4.671 4.563 0.108 RESID 60 (D): C 176.692 176.692 176.361 0.331 RESID 60 (D): CA 54.854 54.854 55.265 -0.411 RESID 60 (D): CB 41.130 41.130 41.488 -0.358 RESID 60 (D): H 8.300 8.300 8.330 -0.030 RESID 61 (A): N 122.793 122.793 122.492 0.301 RESID 61 (A): HA 4.105 4.105 4.504 -0.399 RESID 61 (A): C 176.581 176.581 176.943 -0.362 RESID 61 (A): CA 52.732 52.732 53.056 -0.324 RESID 61 (A): CB 19.806 19.806 18.184 1.622 RESID 61 (A): H 7.551 7.551 7.390 0.161 RESID 62 (G): N 108.029 108.029 112.259 -4.230 RESID 62 (G): C 171.274 171.274 172.397 -1.123 RESID 62 (G): CA 44.826 44.826 44.948 -0.122 RESID 62 (G): H 8.720 8.720 7.904 0.816 RESID 63 (E): N 122.343 122.343 120.870 1.473 RESID 63 (E): HA 5.134 5.134 4.892 0.242 RESID 63 (E): C 175.900 175.900 175.594 0.306 RESID 63 (E): CA 55.309 55.309 56.257 -0.948 RESID 63 (E): CB 31.183 31.183 29.721 1.462 RESID 63 (E): H 9.038 9.038 8.654 0.384 RESID 64 (Y): N 128.776 128.776 124.740 4.036 RESID 64 (Y): HA 5.769 5.769 5.187 0.582 RESID 64 (Y): C 174.157 174.157 175.460 -1.303 RESID 64 (Y): CA 56.596 56.596 56.982 -0.386 RESID 64 (Y): CB 40.857 40.857 39.971 0.886 RESID 64 (Y): H 9.984 9.984 9.045 0.939 RESID 65 (L): N 125.560 125.560 127.359 -1.799 RESID 65 (L): HA 5.360 5.360 5.012 0.348 RESID 65 (L): C 174.617 174.617 176.297 -1.680 RESID 65 (L): CA 53.294 53.294 54.169 -0.875 RESID 65 (L): CB 46.296 46.296 42.757 3.539 RESID 65 (L): H 9.385 9.385 8.944 0.441 RESID 66 (C): N 127.135 127.135 129.276 -2.141 RESID 66 (C): HA 3.994 3.994 4.203 -0.209 RESID 66 (C): C 172.383 172.383 173.693 -1.310 RESID 66 (C): CA 57.828 57.828 56.876 0.952 RESID 66 (C): CB 26.535 26.535 26.677 -0.142 RESID 66 (C): H 9.102 9.102 8.855 0.247 RESID 67 (D): N 129.420 129.420 129.170 0.250 RESID 67 (D): HA 4.953 4.953 4.707 0.246 RESID 67 (D): C 173.128 173.128 174.871 -1.743 RESID 67 (D): CA 53.459 53.459 52.904 0.555 RESID 67 (D): CB 44.249 44.249 41.502 2.747 RESID 67 (D): H 9.296 9.296 7.879 1.417 RESID 68 (A): N 129.162 129.162 128.883 0.279 RESID 68 (A): HA 5.054 5.054 4.644 0.410 RESID 68 (A): C 175.108 175.108 175.674 -0.566 RESID 68 (A): CA 49.404 49.404 49.400 0.004 RESID 68 (A): CB 21.402 21.402 18.572 2.830 RESID 68 (A): H 8.179 8.179 7.735 0.444 RESID 69 (P): HA 4.165 4.165 4.203 -0.038 RESID 69 (P): C 177.840 177.840 176.560 1.280 RESID 69 (P): CA 65.906 65.906 64.745 1.161 RESID 69 (P): CB 31.744 31.744 30.436 1.308 RESID 70 (Q): N 113.851 113.851 116.098 -2.247 RESID 70 (Q): HA 4.363 4.363 3.949 0.414 RESID 70 (Q): C 174.744 174.744 174.508 0.236 RESID 70 (Q): CA 55.239 55.239 57.275 -2.036 RESID 70 (Q): CB 29.355 29.355 27.542 1.813 RESID 70 (Q): H 9.053 9.053 8.554 0.499 RESID 71 (D): N 118.081 118.081 119.007 -0.926 RESID 71 (D): HA 4.824 4.824 4.800 0.024 RESID 71 (D): C 173.017 173.017 175.001 -1.984 RESID 71 (D): CA 53.992 53.992 53.677 0.315 RESID 71 (D): CB 44.449 44.449 42.184 2.265 RESID 71 (D): H 7.336 7.336 7.723 -0.387 RESID 72 (S): N 114.356 114.356 117.631 -3.275 RESID 72 (S): HA 5.209 5.209 4.589 0.620 RESID 72 (S): C 174.189 174.189 174.366 -0.177 RESID 72 (S): CA 57.604 57.604 58.548 -0.944 RESID 72 (S): CB 64.697 64.697 64.278 0.419 RESID 72 (S): H 8.161 8.161 8.167 -0.006 RESID 73 (R): N 122.793 122.793 123.508 -0.715 RESID 73 (R): HA 4.696 4.696 4.654 0.042 RESID 73 (R): C 173.460 173.460 174.306 -0.846 RESID 73 (R): CA 53.404 53.404 55.481 -2.077 RESID 73 (R): CB 33.600 33.600 33.557 0.043 RESID 73 (R): H 8.592 8.592 8.315 0.277 RESID 74 (I): N 122.343 122.343 125.463 -3.120 RESID 74 (I): HA 5.154 5.154 4.522 0.632 RESID 74 (I): C 175.266 175.266 174.858 0.408 RESID 74 (I): CA 59.620 59.620 60.562 -0.942 RESID 74 (I): CB 40.889 40.889 39.014 1.875 RESID 74 (I): H 8.262 8.262 8.633 -0.371 RESID 75 (F): N 126.428 126.428 126.208 0.220 RESID 75 (F): HA 5.524 5.524 5.248 0.276 RESID 75 (F): C 174.680 174.680 175.552 -0.872 RESID 75 (F): CA 55.570 55.570 55.936 -0.366 RESID 75 (F): CB 42.186 42.186 40.085 2.101 RESID 75 (F): H 9.932 9.932 8.959 0.973 RESID 76 (L): N 126.068 126.068 126.732 -0.664 RESID 76 (L): HA 5.124 5.124 4.608 0.516 RESID 76 (L): C 176.138 176.138 176.562 -0.424 RESID 76 (L): CA 53.799 53.799 54.676 -0.877 RESID 76 (L): CB 41.851 41.851 41.166 0.685 RESID 76 (L): H 9.091 9.091 8.865 0.226 RESID 77 (V): N 129.130 129.130 126.578 2.552 RESID 77 (V): HA 5.109 5.109 4.621 0.488 RESID 77 (V): C 176.597 176.597 175.509 1.088 RESID 77 (V): CA 61.384 61.384 62.582 -1.198 RESID 77 (V): CB 33.846 33.846 31.926 1.920 RESID 77 (V): H 9.408 9.408 8.502 0.906 RESID 78 (S): N 124.016 124.016 123.847 0.169 RESID 78 (S): HA 4.908 4.908 4.752 0.156 RESID 78 (S): C 172.431 172.431 173.113 -0.682 RESID 78 (S): CA 56.344 56.344 56.969 -0.625 RESID 78 (S): CB 65.164 65.164 63.589 1.575 RESID 78 (S): H 9.125 9.125 8.253 0.872 RESID 79 (V): N 124.402 124.402 128.607 -4.205 RESID 79 (V): HA 4.535 4.535 4.577 -0.042 RESID 79 (V): C 174.744 174.744 175.722 -0.978 RESID 79 (V): CA 61.028 61.028 61.575 -0.547 RESID 79 (V): CB 32.741 32.741 30.605 2.136 RESID 79 (V): H 8.638 8.638 8.777 -0.139 RESID 80 (E): N 124.145 124.145 126.799 -2.654 RESID 80 (E): HA 4.561 4.561 4.551 0.010 RESID 80 (E): C 174.839 174.839 174.490 0.349 RESID 80 (E): CA 54.664 54.664 55.021 -0.357 RESID 80 (E): CB 32.237 32.237 32.369 -0.132 RESID 80 (E): H 8.281 8.281 8.733 -0.452 RESID 81 (E): N 123.244 123.244 117.759 5.485 RESID 81 (E): HA 4.439 4.439 4.151 0.288 RESID 81 (E): C 173.841 173.841 174.147 -0.306 RESID 81 (E): CA 54.611 54.611 56.019 -1.407 RESID 81 (E): CB 29.046 29.046 28.625 0.421 RESID 81 (E): H 8.656 8.656 8.633 0.023 N HA C CA CB H RESID 3 (R): 1.889 0.690 0.219 -0.729 -0.755 1.076 RESID 4 (V): 3.518 0.033 -1.063 0.207 0.054 0.608 RESID 5 (R): 0.252 0.117 0.183 -0.896 -0.277 0.085 RESID 6 (S): 1.210 -0.049 0.616 0.101 -0.035 0.180 RESID 7 (T): 2.745 -0.454 -1.076 0.778 0.465 -0.170 RESID 8 (P): ----- -0.276 1.246 0.294 1.096 ----- RESID 9 (G): 3.065 ----- 0.667 0.345 ----- 1.068 RESID 10 (G): 0.699 ----- -0.325 0.500 ----- 0.282 RESID 11 (D): -0.531 0.635 0.327 -1.213 0.333 0.031 RESID 12 (L): -0.128 0.023 -0.778 -1.036 0.660 0.713 RESID 13 (E): -0.324 0.215 -1.492 -0.076 0.412 0.107 RESID 14 (L): -2.162 -0.408 -1.277 -1.077 -1.413 0.272 RESID 15 (V): -4.440 0.386 -0.220 -0.402 1.987 -0.375 RESID 16 (V): 0.371 -0.190 -1.490 -0.594 2.121 0.936 RESID 17 (H): 3.724 -0.229 0.318 0.526 0.866 0.041 RESID 18 (L): 5.136 0.029 0.087 -0.936 1.171 0.938 RESID 19 (S): 1.222 -0.221 -0.312 0.965 0.081 1.222 RESID 20 (G): -3.263 ----- -2.235 0.730 ----- -0.407 RESID 21 (P): ----- -0.157 0.606 0.125 0.441 ----- RESID 22 (G): 0.630 ----- 0.454 -0.047 ----- 0.963 RESID 23 (G): 1.292 ----- -1.742 -1.452 ----- -0.160 RESID 24 (P): ----- 0.023 -0.415 -0.406 1.830 ----- RESID 25 (V): 2.278 0.266 -0.351 0.913 0.044 0.331 RESID 26 (R): 3.930 0.071 -1.653 -0.053 2.221 0.688 RESID 27 (W): 1.613 0.830 0.627 -0.650 0.411 0.491 RESID 28 (Y): -4.407 0.648 0.872 -0.888 0.675 0.796 RESID 29 (K): 0.636 0.009 0.198 -0.602 0.836 0.389 RESID 30 (D): 2.252 0.177 0.073 0.373 -0.122 1.040 RESID 31 (G): -1.094 ----- 0.123 0.208 ----- 0.193 RESID 32 (E): 0.380 -0.017 0.208 -0.124 -0.584 0.220 RESID 33 (R): 0.490 -0.306 0.944 -0.060 -0.264 0.199 RESID 34 (L): 5.033 0.157 -1.402 -0.321 1.556 0.719 RESID 35 (A): 0.470 -0.002 -1.345 -0.548 1.234 0.058 RESID 36 (S): -2.442 0.099 -0.232 -0.849 -0.492 -0.129 RESID 37 (Q): 2.220 -0.126 -0.250 1.645 -1.233 0.030 RESID 39 (R): ----- 0.170 -0.443 -1.072 0.733 ----- RESID 40 (V): -1.665 0.053 0.080 0.518 2.498 -0.036 RESID 41 (Q): -0.196 -0.233 -0.760 -0.836 1.231 0.461 RESID 42 (L): -1.486 0.305 0.328 -0.585 -1.135 -0.345 RESID 43 (E): -0.196 -0.018 0.311 -0.083 0.399 0.915 RESID 44 (Q): -0.004 -0.026 -0.348 -0.328 1.843 -0.156 RESID 45 (A): 1.316 -0.065 -0.008 -1.680 -1.339 0.061 RESID 46 (G): ----- ----- ----- 1.169 ----- ----- RESID 47 (A): ----- -0.076 -0.924 -0.402 -0.669 ----- RESID 48 (R): -0.602 -0.465 -0.881 0.555 0.269 -0.394 RESID 49 (Q): -0.522 -0.112 -0.162 -0.677 -2.167 1.063 RESID 50 (V): -2.458 0.097 -0.551 -0.315 2.472 0.336 RESID 51 (L): -0.070 -0.553 -0.094 1.156 -0.749 0.816 RESID 52 (R): -1.768 0.447 0.480 -0.050 1.848 0.572 RESID 53 (V): -3.291 0.108 -0.570 -0.173 2.292 -0.233 RESID 54 (Q): -1.250 0.205 -0.367 -0.441 0.102 0.310 RESID 55 (G): 6.180 ----- 0.595 2.358 ----- 0.215 RESID 56 (A): 0.555 -0.205 1.117 0.715 -1.168 0.986 RESID 57 (R): -3.971 0.292 0.260 -3.690 1.917 1.263 RESID 59 (G): ----- ----- -0.792 0.142 ----- ----- RESID 60 (D): -4.806 0.108 0.331 -0.411 -0.358 -0.030 RESID 61 (A): 0.301 -0.399 -0.362 -0.324 1.622 0.161 RESID 62 (G): -4.230 ----- -1.123 -0.122 ----- 0.816 RESID 63 (E): 1.473 0.242 0.306 -0.948 1.462 0.384 RESID 64 (Y): 4.036 0.582 -1.303 -0.386 0.886 0.939 RESID 65 (L): -1.799 0.348 -1.680 -0.875 3.539 0.441 RESID 66 (C): -2.141 -0.209 -1.310 0.952 -0.142 0.247 RESID 67 (D): 0.250 0.246 -1.743 0.555 2.747 1.417 RESID 68 (A): 0.279 0.410 -0.566 0.004 2.830 0.444 RESID 69 (P): ----- -0.038 1.280 1.161 1.308 ----- RESID 70 (Q): -2.247 0.414 0.236 -2.036 1.813 0.499 RESID 71 (D): -0.926 0.024 -1.984 0.315 2.265 -0.387 RESID 72 (S): -3.275 0.620 -0.177 -0.944 0.419 -0.006 RESID 73 (R): -0.715 0.042 -0.846 -2.077 0.043 0.277 RESID 74 (I): -3.120 0.632 0.408 -0.942 1.875 -0.371 RESID 75 (F): 0.220 0.276 -0.872 -0.366 2.101 0.973 RESID 76 (L): -0.664 0.516 -0.424 -0.877 0.685 0.226 RESID 77 (V): 2.552 0.488 1.088 -1.198 1.920 0.906 RESID 78 (S): 0.169 0.156 -0.682 -0.625 1.575 0.872 RESID 79 (V): -4.205 -0.042 -0.978 -0.547 2.136 -0.139 RESID 80 (E): -2.654 0.010 0.349 -0.357 -0.132 -0.452 RESID 81 (E): 5.485 0.288 -0.306 -1.407 0.421 0.023 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 70 Average Difference: -0.029 +/- 2.529 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 87 Average Difference: -0.094 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 77 Average Difference: 0.304 +/- 0.813 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 78 Average Difference: 0.266 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 68 Average Difference: -0.802 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 70 Average Difference: -0.364 +/- 0.481 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 120.541 0.741 RESID 2 (T): HA 4.463 4.463 4.177 0.286 RESID 2 (T): C 173.255 173.255 173.972 -0.717 RESID 2 (T): CA 62.056 62.056 62.110 -0.054 RESID 2 (T): CB 70.955 70.955 67.316 3.639 RESID 2 (T): H 8.319 8.319 8.361 -0.042 RESID 3 (R): N 127.535 127.535 126.831 0.704 RESID 3 (R): HA 5.083 5.083 4.622 0.461 RESID 3 (R): C 175.694 175.694 175.565 0.129 RESID 3 (R): CA 55.236 55.236 56.081 -0.845 RESID 3 (R): CB 30.776 30.776 31.407 -0.631 RESID 3 (R): H 8.958 8.958 8.392 0.566 RESID 4 (V): N 125.495 125.495 123.974 1.521 RESID 4 (V): HA 4.332 4.332 4.486 -0.154 RESID 4 (V): C 173.365 173.365 174.209 -0.844 RESID 4 (V): CA 61.473 61.473 60.946 0.527 RESID 4 (V): CB 35.854 35.854 36.098 -0.244 RESID 4 (V): H 8.812 8.812 8.335 0.477 RESID 5 (R): N 127.554 127.554 125.890 1.664 RESID 5 (R): HA 5.175 5.175 5.142 0.033 RESID 5 (R): C 175.694 175.694 175.280 0.414 RESID 5 (R): CA 54.373 54.373 54.566 -0.193 RESID 5 (R): CB 31.679 31.679 32.531 -0.851 RESID 5 (R): H 8.712 8.712 8.548 0.164 RESID 6 (S): N 120.281 120.281 119.157 1.124 RESID 6 (S): HA 4.762 4.762 4.759 0.003 RESID 6 (S): C 173.555 173.555 172.806 0.749 RESID 6 (S): CA 56.428 56.428 56.588 -0.160 RESID 6 (S): CB 65.450 65.450 65.501 -0.051 RESID 6 (S): H 8.669 8.669 8.328 0.341 RESID 7 (T): N 117.885 117.885 114.883 3.002 RESID 7 (T): HA 4.847 4.847 5.471 -0.624 RESID 7 (T): C 172.748 172.748 173.084 -0.336 RESID 7 (T): CA 59.436 59.436 57.974 1.462 RESID 7 (T): CB 69.938 69.938 69.752 0.186 RESID 7 (T): H 8.362 8.362 8.546 -0.184 RESID 8 (P): HA 4.060 4.060 4.414 -0.354 RESID 8 (P): C 177.966 177.966 177.303 0.663 RESID 8 (P): CA 63.484 63.484 62.726 0.758 RESID 8 (P): CB 30.986 30.986 30.951 0.035 RESID 9 (G): N 114.800 114.800 114.996 -0.196 RESID 9 (G): C 174.870 174.870 173.442 1.428 RESID 9 (G): CA 45.147 45.147 45.018 0.129 RESID 9 (G): H 9.824 9.824 8.626 1.198 RESID 10 (G): N 109.721 109.721 108.691 1.030 RESID 10 (G): C 171.924 171.924 172.369 -0.445 RESID 10 (G): CA 43.913 43.913 45.445 -1.532 RESID 10 (G): H 8.172 8.172 8.254 -0.082 RESID 11 (D): N 119.275 119.275 119.114 0.161 RESID 11 (D): HA 5.316 5.316 4.954 0.362 RESID 11 (D): C 176.185 176.185 173.923 2.262 RESID 11 (D): CA 53.404 53.404 52.982 0.422 RESID 11 (D): CB 41.309 41.309 44.586 -3.277 RESID 11 (D): H 8.442 8.442 8.162 0.280 RESID 12 (L): N 125.431 125.431 120.109 5.322 RESID 12 (L): HA 4.426 4.426 4.730 -0.304 RESID 12 (L): C 174.934 174.934 174.412 0.522 RESID 12 (L): CA 53.697 53.697 54.548 -0.851 RESID 12 (L): CB 44.170 44.170 44.908 -0.738 RESID 12 (L): H 8.889 8.889 8.306 0.583 RESID 13 (E): N 126.203 126.203 127.903 -1.700 RESID 13 (E): HA 4.901 4.901 4.678 0.223 RESID 13 (E): C 173.555 173.555 175.304 -1.749 RESID 13 (E): CA 55.168 55.168 54.787 0.381 RESID 13 (E): CB 32.489 32.489 30.899 1.590 RESID 13 (E): H 8.469 8.469 8.540 -0.071 RESID 14 (L): N 127.480 127.480 130.102 -2.622 RESID 14 (L): HA 4.222 4.222 4.550 -0.328 RESID 14 (L): C 174.221 174.221 175.542 -1.321 RESID 14 (L): CA 52.900 52.900 54.186 -1.286 RESID 14 (L): CB 40.861 40.861 41.948 -1.087 RESID 14 (L): H 9.082 9.082 8.761 0.321 RESID 15 (V): N 122.038 122.038 126.105 -4.067 RESID 15 (V): HA 4.761 4.761 4.201 0.560 RESID 15 (V): C 175.330 175.330 175.772 -0.442 RESID 15 (V): CA 61.468 61.468 62.297 -0.829 RESID 15 (V): CB 33.749 33.749 32.210 1.539 RESID 15 (V): H 8.105 8.105 8.277 -0.172 RESID 16 (V): N 127.741 127.741 128.115 -0.374 RESID 16 (V): HA 4.285 4.285 4.549 -0.264 RESID 16 (V): C 173.555 173.555 174.678 -1.123 RESID 16 (V): CA 61.020 61.020 61.253 -0.233 RESID 16 (V): CB 35.604 35.604 33.673 1.931 RESID 16 (V): H 9.335 9.335 8.747 0.588 RESID 17 (H): N 126.695 126.695 124.294 2.401 RESID 17 (H): HA 5.023 5.023 4.910 0.113 RESID 17 (H): C 175.710 175.710 175.089 0.621 RESID 17 (H): CA 55.225 55.225 54.895 0.330 RESID 17 (H): CB 30.418 30.418 29.579 0.838 RESID 17 (H): H 8.710 8.710 8.691 0.019 RESID 18 (L): N 124.981 124.981 119.885 5.096 RESID 18 (L): HA 4.311 4.311 4.372 -0.061 RESID 18 (L): C 177.357 177.357 177.309 0.048 RESID 18 (L): CA 54.162 54.162 54.818 -0.656 RESID 18 (L): CB 43.005 43.005 41.854 1.151 RESID 18 (L): H 8.941 8.941 7.959 0.982 RESID 19 (S): N 116.428 116.428 115.441 0.987 RESID 19 (S): HA 4.280 4.280 4.415 -0.135 RESID 19 (S): C 174.348 174.348 175.268 -0.920 RESID 19 (S): CA 59.696 59.696 59.312 0.384 RESID 19 (S): CB 63.364 63.364 63.524 -0.160 RESID 19 (S): H 9.513 9.513 8.782 0.731 RESID 20 (G): N 107.975 107.975 109.559 -1.584 RESID 20 (G): C 171.306 171.306 173.892 -2.586 RESID 20 (G): CA 44.193 44.193 43.410 0.783 RESID 20 (G): H 7.532 7.532 7.854 -0.322 RESID 21 (P): HA 4.363 4.363 4.381 -0.018 RESID 21 (P): C 177.141 177.141 177.219 -0.078 RESID 21 (P): CA 63.096 63.096 63.966 -0.870 RESID 21 (P): CB 32.105 32.105 32.236 -0.131 RESID 22 (G): N 107.827 107.827 106.612 1.215 RESID 22 (G): C 173.270 173.270 173.135 0.135 RESID 22 (G): CA 45.013 45.013 44.251 0.762 RESID 22 (G): H 8.264 8.264 7.792 0.472 RESID 23 (G): N 108.700 108.700 109.540 -0.840 RESID 23 (G): C 170.292 170.292 172.943 -2.651 RESID 23 (G): CA 43.573 43.573 43.350 0.223 RESID 23 (G): H 7.797 7.797 8.062 -0.265 RESID 24 (P): HA 4.574 4.574 4.572 0.002 RESID 24 (P): C 175.331 175.331 176.211 -0.880 RESID 24 (P): CA 62.105 62.105 62.359 -0.254 RESID 24 (P): CB 34.842 34.842 32.040 2.802 RESID 25 (V): N 121.565 121.565 123.525 -1.960 RESID 25 (V): HA 4.662 4.662 4.034 0.628 RESID 25 (V): C 175.742 175.742 176.189 -0.447 RESID 25 (V): CA 61.384 61.384 61.340 0.044 RESID 25 (V): CB 32.971 32.971 33.543 -0.572 RESID 25 (V): H 8.579 8.579 8.195 0.384 RESID 26 (R): N 127.876 127.876 123.159 4.717 RESID 26 (R): HA 4.582 4.582 4.505 0.077 RESID 26 (R): C 173.144 173.144 175.049 -1.905 RESID 26 (R): CA 54.861 54.861 53.726 1.135 RESID 26 (R): CB 34.589 34.589 31.681 2.908 RESID 26 (R): H 8.856 8.856 8.615 0.241 RESID 27 (W): N 121.571 121.571 121.217 0.354 RESID 27 (W): HA 5.986 5.986 5.215 0.771 RESID 27 (W): C 175.932 175.932 175.437 0.495 RESID 27 (W): CA 55.504 55.504 56.075 -0.570 RESID 27 (W): CB 32.584 32.584 33.544 -0.960 RESID 27 (W): H 8.858 8.858 8.496 0.362 RESID 28 (Y): N 118.451 118.451 120.689 -2.238 RESID 28 (Y): HA 5.332 5.332 4.963 0.369 RESID 28 (Y): C 175.108 175.108 174.304 0.804 RESID 28 (Y): CA 55.924 55.924 57.315 -1.391 RESID 28 (Y): CB 43.194 43.194 41.888 1.306 RESID 28 (Y): H 9.605 9.605 8.737 0.868 RESID 29 (K): N 120.638 120.638 123.514 -2.876 RESID 29 (K): HA 4.790 4.790 5.005 -0.215 RESID 29 (K): C 176.565 176.565 176.889 -0.324 RESID 29 (K): CA 54.496 54.496 53.618 0.878 RESID 29 (K): CB 35.345 35.345 34.922 0.423 RESID 29 (K): H 9.055 9.055 8.830 0.225 RESID 30 (D): N 131.009 131.009 127.866 3.143 RESID 30 (D): HA 4.446 4.446 4.308 0.138 RESID 30 (D): C 176.344 176.344 176.289 0.055 RESID 30 (D): CA 55.846 55.846 55.205 0.641 RESID 30 (D): CB 40.289 40.289 40.308 -0.019 RESID 30 (D): H 10.006 10.006 9.104 0.902 RESID 31 (G): N 102.658 102.658 104.240 -1.582 RESID 31 (G): C 173.809 173.809 173.534 0.275 RESID 31 (G): CA 45.127 45.127 45.104 0.023 RESID 31 (G): H 8.903 8.903 8.748 0.155 RESID 32 (E): N 121.796 121.796 120.442 1.354 RESID 32 (E): HA 4.742 4.742 4.744 -0.002 RESID 32 (E): C 175.789 175.789 175.107 0.682 RESID 32 (E): CA 54.496 54.496 54.601 -0.105 RESID 32 (E): CB 31.161 31.161 32.154 -0.993 RESID 32 (E): H 8.152 8.152 7.795 0.357 RESID 33 (R): N 126.589 126.589 125.597 0.992 RESID 33 (R): HA 3.927 3.927 4.305 -0.378 RESID 33 (R): C 176.296 176.296 175.602 0.694 RESID 33 (R): CA 56.344 56.344 56.169 0.175 RESID 33 (R): CB 29.803 29.803 30.118 -0.315 RESID 33 (R): H 8.928 8.928 8.706 0.222 RESID 34 (L): N 127.490 127.490 124.229 3.261 RESID 34 (L): HA 4.597 4.597 4.419 0.178 RESID 34 (L): C 175.361 175.361 176.210 -0.849 RESID 34 (L): CA 53.656 53.656 54.450 -0.795 RESID 34 (L): CB 44.501 44.501 42.490 2.011 RESID 34 (L): H 8.668 8.668 7.977 0.691 RESID 35 (A): N 124.016 124.016 126.128 -2.112 RESID 35 (A): HA 4.549 4.549 4.573 -0.024 RESID 35 (A): C 175.757 175.757 176.539 -0.782 RESID 35 (A): CA 50.039 50.039 50.315 -0.275 RESID 35 (A): CB 21.822 21.822 20.522 1.300 RESID 35 (A): H 8.177 8.177 8.179 -0.002 RESID 36 (S): N 114.574 114.574 116.257 -1.683 RESID 36 (S): HA 4.440 4.440 4.456 -0.016 RESID 36 (S): C 174.005 174.005 174.192 -0.187 RESID 36 (S): CA 57.610 57.610 58.144 -0.534 RESID 36 (S): CB 62.056 62.056 62.897 -0.841 RESID 36 (S): H 8.444 8.444 8.467 -0.023 RESID 37 (Q): N 126.057 126.057 126.425 -0.368 RESID 37 (Q): HA 4.452 4.452 4.526 -0.074 RESID 37 (Q): C 175.599 175.599 176.681 -1.082 RESID 37 (Q): CA 55.433 55.433 54.137 1.296 RESID 37 (Q): CB 29.970 29.970 31.364 -1.394 RESID 37 (Q): H 8.477 8.477 8.230 0.247 RESID 39 (R): HA 4.228 4.228 4.316 -0.088 RESID 39 (R): C 174.776 174.776 175.874 -1.098 RESID 39 (R): CA 57.143 57.143 56.971 0.172 RESID 39 (R): CB 30.504 30.504 30.373 0.131 RESID 40 (V): N 119.931 119.931 120.373 -0.442 RESID 40 (V): HA 4.602 4.602 4.270 0.332 RESID 40 (V): C 174.854 174.854 174.771 0.083 RESID 40 (V): CA 61.663 61.663 61.517 0.146 RESID 40 (V): CB 32.800 32.800 30.227 2.573 RESID 40 (V): H 7.662 7.662 7.828 -0.166 RESID 41 (Q): N 125.689 125.689 125.780 -0.091 RESID 41 (Q): HA 4.531 4.531 4.424 0.107 RESID 41 (Q): C 173.952 173.952 174.693 -0.741 RESID 41 (Q): CA 53.656 53.656 54.905 -1.249 RESID 41 (Q): CB 31.817 31.817 28.729 3.088 RESID 41 (Q): H 8.937 8.937 8.450 0.487 RESID 42 (L): N 123.562 123.562 127.815 -4.253 RESID 42 (L): HA 4.984 4.984 4.406 0.578 RESID 42 (L): C 176.565 176.565 176.386 0.179 RESID 42 (L): CA 52.931 52.931 53.789 -0.858 RESID 42 (L): CB 42.474 42.474 42.280 0.194 RESID 42 (L): H 8.231 8.231 8.510 -0.279 RESID 43 (E): N 124.016 124.016 125.778 -1.762 RESID 43 (E): HA 4.656 4.656 4.481 0.175 RESID 43 (E): C 175.346 175.346 175.234 0.112 RESID 43 (E): CA 54.723 54.723 55.370 -0.647 RESID 43 (E): CB 32.841 32.841 31.532 1.309 RESID 43 (E): H 9.309 9.309 8.453 0.856 RESID 44 (Q): N 125.220 125.220 121.941 3.279 RESID 44 (Q): HA 4.928 4.928 4.588 0.340 RESID 44 (Q): C 174.332 174.332 173.968 0.364 RESID 44 (Q): CA 54.832 54.832 54.719 0.113 RESID 44 (Q): CB 30.726 30.726 29.199 1.527 RESID 44 (Q): H 8.825 8.825 8.697 0.128 RESID 45 (A): N 129.999 129.999 127.220 2.779 RESID 45 (A): HA 4.672 4.672 4.648 0.024 RESID 45 (A): C 177.056 177.056 175.994 1.062 RESID 45 (A): CA 50.716 50.716 51.080 -0.364 RESID 45 (A): CB 18.798 18.798 21.715 -2.917 RESID 45 (A): H 8.636 8.636 8.813 -0.177 RESID 46 (G): CA 46.885 46.885 45.287 1.598 RESID 47 (A): HA 4.183 4.183 3.838 0.345 RESID 47 (A): C 176.586 176.586 176.674 -0.088 RESID 47 (A): CA 53.068 53.068 53.753 -0.685 RESID 47 (A): CB 18.714 18.714 17.847 0.867 RESID 48 (R): N 119.282 119.282 123.487 -4.205 RESID 48 (R): HA 4.635 4.635 4.581 0.054 RESID 48 (R): C 174.348 174.348 175.472 -1.124 RESID 48 (R): CA 55.672 55.672 55.434 0.238 RESID 48 (R): CB 31.413 31.413 30.574 0.839 RESID 48 (R): H 7.725 7.725 7.889 -0.164 RESID 49 (Q): N 125.499 125.499 124.645 0.854 RESID 49 (Q): HA 4.961 4.961 4.580 0.381 RESID 49 (Q): C 174.427 174.427 174.566 -0.139 RESID 49 (Q): CA 53.404 53.404 54.056 -0.652 RESID 49 (Q): CB 30.133 30.133 31.633 -1.500 RESID 49 (Q): H 9.086 9.086 8.295 0.791 RESID 50 (V): N 121.957 121.957 121.783 0.174 RESID 50 (V): HA 5.185 5.185 5.056 0.129 RESID 50 (V): C 173.714 173.714 174.332 -0.618 RESID 50 (V): CA 60.314 60.314 60.839 -0.525 RESID 50 (V): CB 36.154 36.154 34.353 1.801 RESID 50 (V): H 8.687 8.687 8.085 0.602 RESID 51 (L): N 129.580 129.580 129.544 0.036 RESID 51 (L): HA 4.389 4.389 4.775 -0.386 RESID 51 (L): C 174.427 174.427 174.452 -0.025 RESID 51 (L): CA 53.536 53.536 52.776 0.760 RESID 51 (L): CB 42.056 42.056 42.535 -0.479 RESID 51 (L): H 8.380 8.380 7.713 0.667 RESID 52 (R): N 125.706 125.706 126.888 -1.182 RESID 52 (R): HA 5.255 5.255 5.215 0.040 RESID 52 (R): C 174.981 174.981 175.165 -0.184 RESID 52 (R): CA 53.992 53.992 54.052 -0.060 RESID 52 (R): CB 33.497 33.497 32.204 1.293 RESID 52 (R): H 8.956 8.956 8.492 0.464 RESID 53 (V): N 123.212 123.212 125.726 -2.514 RESID 53 (V): HA 4.619 4.619 4.598 0.021 RESID 53 (V): C 175.124 175.124 175.187 -0.063 RESID 53 (V): CA 61.092 61.092 61.405 -0.313 RESID 53 (V): CB 34.527 34.527 32.184 2.344 RESID 53 (V): H 8.511 8.511 8.481 0.030 RESID 54 (Q): N 126.653 126.653 127.903 -1.250 RESID 54 (Q): HA 4.518 4.518 4.000 0.518 RESID 54 (Q): C 176.296 176.296 176.069 0.227 RESID 54 (Q): CA 55.022 55.022 56.942 -1.920 RESID 54 (Q): CB 29.749 29.749 29.136 0.613 RESID 54 (Q): H 8.509 8.509 8.081 0.428 RESID 55 (G): N 114.559 114.559 114.157 0.402 RESID 55 (G): C 174.585 174.585 173.066 1.519 RESID 55 (G): CA 47.319 47.319 44.955 2.365 RESID 55 (G): H 8.420 8.420 8.293 0.127 RESID 56 (A): N 122.793 122.793 124.383 -1.590 RESID 56 (A): HA 4.088 4.088 3.869 0.219 RESID 56 (A): C 177.120 177.120 175.385 1.735 RESID 56 (A): CA 53.051 53.051 52.853 0.198 RESID 56 (A): CB 18.051 18.051 17.640 0.411 RESID 56 (A): H 8.977 8.977 8.092 0.885 RESID 57 (R): N 122.118 122.118 121.462 0.656 RESID 57 (R): HA 4.751 4.751 4.504 0.247 RESID 57 (R): C 177.231 177.231 175.324 1.907 RESID 57 (R): CA 53.236 53.236 56.516 -3.280 RESID 57 (R): CB 33.526 33.526 32.416 1.110 RESID 57 (R): H 9.709 9.709 8.627 1.082 RESID 59 (G): C 174.202 174.202 174.731 -0.529 RESID 59 (G): CA 45.899 45.899 45.859 0.040 RESID 60 (D): N 116.489 116.489 119.771 -3.282 RESID 60 (D): HA 4.671 4.671 4.636 0.035 RESID 60 (D): C 176.692 176.692 176.174 0.518 RESID 60 (D): CA 54.854 54.854 55.273 -0.419 RESID 60 (D): CB 41.130 41.130 40.931 0.199 RESID 60 (D): H 8.300 8.300 8.540 -0.240 RESID 61 (A): N 122.793 122.793 121.041 1.752 RESID 61 (A): HA 4.105 4.105 4.598 -0.493 RESID 61 (A): C 176.581 176.581 176.868 -0.287 RESID 61 (A): CA 52.732 52.732 52.498 0.234 RESID 61 (A): CB 19.806 19.806 18.978 0.828 RESID 61 (A): H 7.551 7.551 7.599 -0.048 RESID 62 (G): N 108.029 108.029 111.209 -3.180 RESID 62 (G): C 171.274 171.274 171.790 -0.516 RESID 62 (G): CA 44.826 44.826 45.238 -0.412 RESID 62 (G): H 8.720 8.720 8.341 0.379 RESID 63 (E): N 122.343 122.343 120.509 1.834 RESID 63 (E): HA 5.134 5.134 5.179 -0.045 RESID 63 (E): C 175.900 175.900 175.796 0.104 RESID 63 (E): CA 55.309 55.309 55.678 -0.369 RESID 63 (E): CB 31.183 31.183 29.921 1.262 RESID 63 (E): H 9.038 9.038 8.423 0.615 RESID 64 (Y): N 128.776 128.776 124.950 3.826 RESID 64 (Y): HA 5.769 5.769 5.370 0.399 RESID 64 (Y): C 174.157 174.157 175.917 -1.760 RESID 64 (Y): CA 56.596 56.596 57.149 -0.553 RESID 64 (Y): CB 40.857 40.857 39.428 1.429 RESID 64 (Y): H 9.984 9.984 9.153 0.831 RESID 65 (L): N 125.560 125.560 127.389 -1.829 RESID 65 (L): HA 5.360 5.360 5.089 0.271 RESID 65 (L): C 174.617 174.617 175.810 -1.193 RESID 65 (L): CA 53.294 53.294 53.682 -0.389 RESID 65 (L): CB 46.296 46.296 43.115 3.181 RESID 65 (L): H 9.385 9.385 9.101 0.284 RESID 66 (C): N 127.135 127.135 128.975 -1.840 RESID 66 (C): HA 3.994 3.994 4.098 -0.104 RESID 66 (C): C 172.383 172.383 173.513 -1.130 RESID 66 (C): CA 57.828 57.828 56.085 1.743 RESID 66 (C): CB 26.535 26.535 25.863 0.672 RESID 66 (C): H 9.102 9.102 8.622 0.480 RESID 67 (D): N 129.420 129.420 128.907 0.513 RESID 67 (D): HA 4.953 4.953 5.036 -0.083 RESID 67 (D): C 173.128 173.128 173.930 -0.802 RESID 67 (D): CA 53.459 53.459 53.332 0.127 RESID 67 (D): CB 44.249 44.249 43.649 0.600 RESID 67 (D): H 9.296 9.296 8.021 1.275 RESID 68 (A): N 129.162 129.162 127.301 1.861 RESID 68 (A): HA 5.054 5.054 4.846 0.208 RESID 68 (A): C 175.108 175.108 175.962 -0.854 RESID 68 (A): CA 49.404 49.404 49.270 0.134 RESID 68 (A): CB 21.402 21.402 20.358 1.044 RESID 68 (A): H 8.179 8.179 7.911 0.268 RESID 69 (P): HA 4.165 4.165 4.147 0.018 RESID 69 (P): C 177.840 177.840 177.186 0.654 RESID 69 (P): CA 65.906 65.906 64.663 1.243 RESID 69 (P): CB 31.744 31.744 31.947 -0.203 RESID 70 (Q): N 113.851 113.851 118.629 -4.778 RESID 70 (Q): HA 4.363 4.363 4.244 0.119 RESID 70 (Q): C 174.744 174.744 174.934 -0.190 RESID 70 (Q): CA 55.239 55.239 56.298 -1.060 RESID 70 (Q): CB 29.355 29.355 29.403 -0.048 RESID 70 (Q): H 9.053 9.053 8.245 0.808 RESID 71 (D): N 118.081 118.081 116.367 1.714 RESID 71 (D): HA 4.824 4.824 4.619 0.205 RESID 71 (D): C 173.017 173.017 174.394 -1.377 RESID 71 (D): CA 53.992 53.992 53.593 0.399 RESID 71 (D): CB 44.449 44.449 43.205 1.244 RESID 71 (D): H 7.336 7.336 8.022 -0.686 RESID 72 (S): N 114.356 114.356 116.555 -2.199 RESID 72 (S): HA 5.209 5.209 5.172 0.037 RESID 72 (S): C 174.189 174.189 174.003 0.186 RESID 72 (S): CA 57.604 57.604 56.733 0.871 RESID 72 (S): CB 64.697 64.697 64.837 -0.140 RESID 72 (S): H 8.161 8.161 8.461 -0.300 RESID 73 (R): N 122.793 122.793 126.737 -3.944 RESID 73 (R): HA 4.696 4.696 4.785 -0.089 RESID 73 (R): C 173.460 173.460 174.643 -1.183 RESID 73 (R): CA 53.404 53.404 53.755 -0.351 RESID 73 (R): CB 33.600 33.600 32.817 0.783 RESID 73 (R): H 8.592 8.592 8.715 -0.123 RESID 74 (I): N 122.343 122.343 123.023 -0.680 RESID 74 (I): HA 5.154 5.154 4.273 0.881 RESID 74 (I): C 175.266 175.266 174.898 0.368 RESID 74 (I): CA 59.620 59.620 61.251 -1.631 RESID 74 (I): CB 40.889 40.889 38.436 2.453 RESID 74 (I): H 8.262 8.262 8.661 -0.399 RESID 75 (F): N 126.428 126.428 127.427 -0.999 RESID 75 (F): HA 5.524 5.524 5.088 0.436 RESID 75 (F): C 174.680 174.680 175.534 -0.854 RESID 75 (F): CA 55.570 55.570 55.951 -0.381 RESID 75 (F): CB 42.186 42.186 39.382 2.804 RESID 75 (F): H 9.932 9.932 8.841 1.091 RESID 76 (L): N 126.068 126.068 126.651 -0.583 RESID 76 (L): HA 5.124 5.124 4.433 0.691 RESID 76 (L): C 176.138 176.138 175.864 0.274 RESID 76 (L): CA 53.799 53.799 54.740 -0.941 RESID 76 (L): CB 41.851 41.851 41.014 0.837 RESID 76 (L): H 9.091 9.091 8.804 0.287 RESID 77 (V): N 129.130 129.130 127.147 1.983 RESID 77 (V): HA 5.109 5.109 5.057 0.052 RESID 77 (V): C 176.597 176.597 175.298 1.299 RESID 77 (V): CA 61.384 61.384 61.412 -0.028 RESID 77 (V): CB 33.846 33.846 32.893 0.953 RESID 77 (V): H 9.408 9.408 8.283 1.125 RESID 78 (S): N 124.016 124.016 124.214 -0.198 RESID 78 (S): HA 4.908 4.908 4.868 0.040 RESID 78 (S): C 172.431 172.431 173.829 -1.398 RESID 78 (S): CA 56.344 56.344 56.815 -0.471 RESID 78 (S): CB 65.164 65.164 64.037 1.127 RESID 78 (S): H 9.125 9.125 8.389 0.736 RESID 79 (V): N 124.402 124.402 127.195 -2.793 RESID 79 (V): HA 4.535 4.535 4.524 0.011 RESID 79 (V): C 174.744 174.744 176.279 -1.535 RESID 79 (V): CA 61.028 61.028 62.388 -1.360 RESID 79 (V): CB 32.741 32.741 31.053 1.688 RESID 79 (V): H 8.638 8.638 8.765 -0.127 RESID 80 (E): N 124.145 124.145 125.706 -1.561 RESID 80 (E): HA 4.561 4.561 4.621 -0.060 RESID 80 (E): C 174.839 174.839 174.689 0.150 RESID 80 (E): CA 54.664 54.664 54.924 -0.260 RESID 80 (E): CB 32.237 32.237 31.989 0.248 RESID 80 (E): H 8.281 8.281 8.778 -0.497 RESID 81 (E): N 123.244 123.244 118.840 4.404 RESID 81 (E): HA 4.439 4.439 4.120 0.319 RESID 81 (E): C 173.841 173.841 174.331 -0.490 RESID 81 (E): CA 54.611 54.611 55.736 -1.125 RESID 81 (E): CB 29.046 29.046 29.023 0.023 RESID 81 (E): H 8.656 8.656 8.627 0.029 N HA C CA CB H RESID 3 (R): 0.704 0.461 0.129 -0.845 -0.631 0.566 RESID 4 (V): 1.521 -0.154 -0.844 0.527 -0.244 0.477 RESID 5 (R): 1.664 0.033 0.414 -0.193 -0.851 0.164 RESID 6 (S): 1.124 0.003 0.749 -0.160 -0.051 0.341 RESID 7 (T): 3.002 -0.624 -0.336 1.462 0.186 -0.184 RESID 8 (P): ----- -0.354 0.663 0.758 0.035 ----- RESID 9 (G): -0.196 ----- 1.428 0.129 ----- 1.198 RESID 10 (G): 1.030 ----- -0.445 -1.532 ----- -0.082 RESID 11 (D): 0.161 0.362 2.262 0.422 -3.277 0.280 RESID 12 (L): 5.322 -0.304 0.522 -0.851 -0.738 0.583 RESID 13 (E): -1.700 0.223 -1.749 0.381 1.590 -0.071 RESID 14 (L): -2.622 -0.328 -1.321 -1.286 -1.087 0.321 RESID 15 (V): -4.067 0.560 -0.442 -0.829 1.539 -0.172 RESID 16 (V): -0.374 -0.264 -1.123 -0.233 1.931 0.588 RESID 17 (H): 2.401 0.113 0.621 0.330 0.838 0.019 RESID 18 (L): 5.096 -0.061 0.048 -0.656 1.151 0.982 RESID 19 (S): 0.987 -0.135 -0.920 0.384 -0.160 0.731 RESID 20 (G): -1.584 ----- -2.586 0.783 ----- -0.322 RESID 21 (P): ----- -0.018 -0.078 -0.870 -0.131 ----- RESID 22 (G): 1.215 ----- 0.135 0.762 ----- 0.472 RESID 23 (G): -0.840 ----- -2.651 0.223 ----- -0.265 RESID 24 (P): ----- 0.002 -0.880 -0.254 2.802 ----- RESID 25 (V): -1.960 0.628 -0.447 0.044 -0.572 0.384 RESID 26 (R): 4.717 0.077 -1.905 1.135 2.908 0.241 RESID 27 (W): 0.354 0.771 0.495 -0.570 -0.960 0.362 RESID 28 (Y): -2.238 0.369 0.804 -1.391 1.306 0.868 RESID 29 (K): -2.876 -0.215 -0.324 0.878 0.423 0.225 RESID 30 (D): 3.143 0.138 0.055 0.641 -0.019 0.902 RESID 31 (G): -1.582 ----- 0.275 0.023 ----- 0.155 RESID 32 (E): 1.354 -0.002 0.682 -0.105 -0.993 0.357 RESID 33 (R): 0.992 -0.378 0.694 0.175 -0.315 0.222 RESID 34 (L): 3.261 0.178 -0.849 -0.795 2.011 0.691 RESID 35 (A): -2.112 -0.024 -0.782 -0.275 1.300 -0.002 RESID 36 (S): -1.683 -0.016 -0.187 -0.534 -0.841 -0.023 RESID 37 (Q): -0.368 -0.074 -1.082 1.296 -1.394 0.247 RESID 39 (R): ----- -0.088 -1.098 0.172 0.131 ----- RESID 40 (V): -0.442 0.332 0.083 0.146 2.573 -0.166 RESID 41 (Q): -0.091 0.107 -0.741 -1.249 3.088 0.487 RESID 42 (L): -4.253 0.578 0.179 -0.858 0.194 -0.279 RESID 43 (E): -1.762 0.175 0.112 -0.647 1.309 0.856 RESID 44 (Q): 3.279 0.340 0.364 0.113 1.527 0.128 RESID 45 (A): 2.779 0.024 1.062 -0.364 -2.917 -0.177 RESID 46 (G): ----- ----- ----- 1.598 ----- ----- RESID 47 (A): ----- 0.345 -0.088 -0.685 0.867 ----- RESID 48 (R): -4.205 0.054 -1.124 0.238 0.839 -0.164 RESID 49 (Q): 0.854 0.381 -0.139 -0.652 -1.500 0.791 RESID 50 (V): 0.174 0.129 -0.618 -0.525 1.801 0.602 RESID 51 (L): 0.036 -0.386 -0.025 0.760 -0.479 0.667 RESID 52 (R): -1.182 0.040 -0.184 -0.060 1.293 0.464 RESID 53 (V): -2.514 0.021 -0.063 -0.313 2.344 0.030 RESID 54 (Q): -1.250 0.518 0.227 -1.920 0.613 0.428 RESID 55 (G): 0.402 ----- 1.519 2.365 ----- 0.127 RESID 56 (A): -1.590 0.219 1.735 0.198 0.411 0.885 RESID 57 (R): 0.656 0.247 1.907 -3.280 1.110 1.082 RESID 59 (G): ----- ----- -0.529 0.040 ----- ----- RESID 60 (D): -3.282 0.035 0.518 -0.419 0.199 -0.240 RESID 61 (A): 1.752 -0.493 -0.287 0.234 0.828 -0.048 RESID 62 (G): -3.180 ----- -0.516 -0.412 ----- 0.379 RESID 63 (E): 1.834 -0.045 0.104 -0.369 1.262 0.615 RESID 64 (Y): 3.826 0.399 -1.760 -0.553 1.429 0.831 RESID 65 (L): -1.829 0.271 -1.193 -0.389 3.181 0.284 RESID 66 (C): -1.840 -0.104 -1.130 1.743 0.672 0.480 RESID 67 (D): 0.513 -0.083 -0.802 0.127 0.600 1.275 RESID 68 (A): 1.861 0.208 -0.854 0.134 1.044 0.268 RESID 69 (P): ----- 0.018 0.654 1.243 -0.203 ----- RESID 70 (Q): -4.778 0.119 -0.190 -1.060 -0.048 0.808 RESID 71 (D): 1.714 0.205 -1.377 0.399 1.244 -0.686 RESID 72 (S): -2.199 0.037 0.186 0.871 -0.140 -0.300 RESID 73 (R): -3.944 -0.089 -1.183 -0.351 0.783 -0.123 RESID 74 (I): -0.680 0.881 0.368 -1.631 2.453 -0.399 RESID 75 (F): -0.999 0.436 -0.854 -0.381 2.804 1.091 RESID 76 (L): -0.583 0.691 0.274 -0.941 0.837 0.287 RESID 77 (V): 1.983 0.052 1.299 -0.028 0.953 1.125 RESID 78 (S): -0.198 0.040 -1.398 -0.471 1.127 0.736 RESID 79 (V): -2.793 0.011 -1.535 -1.360 1.688 -0.127 RESID 80 (E): -1.561 -0.060 0.150 -0.260 0.248 -0.497 RESID 81 (E): 4.404 0.319 -0.490 -1.125 0.023 0.029 DATA CS_STAT_INFO N RMS: 2.352 ppm Count: 70 Average Difference: 0.064 +/- 2.368 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 87 Average Difference: -0.082 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 77 Average Difference: 0.222 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 78 Average Difference: 0.141 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 68 Average Difference: -0.641 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 70 Average Difference: -0.311 +/- 0.448 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 121.666 -0.384 RESID 2 (T): HA 4.463 4.463 4.405 0.058 RESID 2 (T): C 173.255 173.255 172.872 0.383 RESID 2 (T): CA 62.056 62.056 61.934 0.122 RESID 2 (T): CB 70.955 70.955 67.874 3.081 RESID 2 (T): H 8.319 8.319 8.422 -0.103 RESID 3 (R): N 127.535 127.535 125.444 2.091 RESID 3 (R): HA 5.083 5.083 4.609 0.474 RESID 3 (R): C 175.694 175.694 174.997 0.697 RESID 3 (R): CA 55.236 55.236 55.297 -0.061 RESID 3 (R): CB 30.776 30.776 33.563 -2.787 RESID 3 (R): H 8.958 8.958 8.331 0.627 RESID 4 (V): N 125.495 125.495 122.348 3.147 RESID 4 (V): HA 4.332 4.332 4.414 -0.082 RESID 4 (V): C 173.365 173.365 174.696 -1.331 RESID 4 (V): CA 61.473 61.473 60.992 0.481 RESID 4 (V): CB 35.854 35.854 35.892 -0.038 RESID 4 (V): H 8.812 8.812 8.418 0.394 RESID 5 (R): N 127.554 127.554 124.930 2.624 RESID 5 (R): HA 5.175 5.175 4.797 0.378 RESID 5 (R): C 175.694 175.694 175.434 0.260 RESID 5 (R): CA 54.373 54.373 55.536 -1.163 RESID 5 (R): CB 31.679 31.679 31.004 0.675 RESID 5 (R): H 8.712 8.712 8.666 0.046 RESID 6 (S): N 120.281 120.281 119.718 0.563 RESID 6 (S): HA 4.762 4.762 4.763 -0.001 RESID 6 (S): C 173.555 173.555 173.798 -0.243 RESID 6 (S): CA 56.428 56.428 56.412 0.016 RESID 6 (S): CB 65.450 65.450 64.303 1.147 RESID 6 (S): H 8.669 8.669 8.520 0.149 RESID 7 (T): N 117.885 117.885 114.097 3.788 RESID 7 (T): HA 4.847 4.847 5.472 -0.625 RESID 7 (T): C 172.748 172.748 173.229 -0.481 RESID 7 (T): CA 59.436 59.436 58.228 1.208 RESID 7 (T): CB 69.938 69.938 69.016 0.922 RESID 7 (T): H 8.362 8.362 8.144 0.218 RESID 8 (P): HA 4.060 4.060 3.960 0.100 RESID 8 (P): C 177.966 177.966 177.482 0.484 RESID 8 (P): CA 63.484 63.484 63.911 -0.427 RESID 8 (P): CB 30.986 30.986 30.195 0.791 RESID 9 (G): N 114.800 114.800 113.809 0.991 RESID 9 (G): C 174.870 174.870 175.102 -0.232 RESID 9 (G): CA 45.147 45.147 45.110 0.037 RESID 9 (G): H 9.824 9.824 8.629 1.195 RESID 10 (G): N 109.721 109.721 107.404 2.317 RESID 10 (G): C 171.924 171.924 173.674 -1.750 RESID 10 (G): CA 43.913 43.913 44.820 -0.907 RESID 10 (G): H 8.172 8.172 7.931 0.241 RESID 11 (D): N 119.275 119.275 117.443 1.832 RESID 11 (D): HA 5.316 5.316 4.218 1.098 RESID 11 (D): C 176.185 176.185 175.011 1.174 RESID 11 (D): CA 53.404 53.404 55.020 -1.616 RESID 11 (D): CB 41.309 41.309 39.616 1.693 RESID 11 (D): H 8.442 8.442 7.795 0.647 RESID 12 (L): N 125.431 125.431 123.806 1.625 RESID 12 (L): HA 4.426 4.426 4.453 -0.027 RESID 12 (L): C 174.934 174.934 175.647 -0.713 RESID 12 (L): CA 53.697 53.697 54.536 -0.839 RESID 12 (L): CB 44.170 44.170 43.757 0.413 RESID 12 (L): H 8.889 8.889 8.136 0.753 RESID 13 (E): N 126.203 126.203 126.713 -0.510 RESID 13 (E): HA 4.901 4.901 4.779 0.122 RESID 13 (E): C 173.555 173.555 175.161 -1.606 RESID 13 (E): CA 55.168 55.168 55.167 0.001 RESID 13 (E): CB 32.489 32.489 31.496 0.993 RESID 13 (E): H 8.469 8.469 8.351 0.118 RESID 14 (L): N 127.480 127.480 129.229 -1.749 RESID 14 (L): HA 4.222 4.222 4.423 -0.201 RESID 14 (L): C 174.221 174.221 175.445 -1.224 RESID 14 (L): CA 52.900 52.900 54.180 -1.280 RESID 14 (L): CB 40.861 40.861 41.705 -0.844 RESID 14 (L): H 9.082 9.082 8.690 0.392 RESID 15 (V): N 122.038 122.038 126.255 -4.217 RESID 15 (V): HA 4.761 4.761 4.447 0.314 RESID 15 (V): C 175.330 175.330 176.035 -0.705 RESID 15 (V): CA 61.468 61.468 61.486 -0.018 RESID 15 (V): CB 33.749 33.749 32.241 1.508 RESID 15 (V): H 8.105 8.105 8.326 -0.221 RESID 16 (V): N 127.741 127.741 124.191 3.550 RESID 16 (V): HA 4.285 4.285 4.676 -0.391 RESID 16 (V): C 173.555 173.555 175.303 -1.748 RESID 16 (V): CA 61.020 61.020 60.761 0.259 RESID 16 (V): CB 35.604 35.604 33.956 1.648 RESID 16 (V): H 9.335 9.335 8.181 1.154 RESID 17 (H): N 126.695 126.695 122.196 4.499 RESID 17 (H): HA 5.023 5.023 4.821 0.202 RESID 17 (H): C 175.710 175.710 174.971 0.739 RESID 17 (H): CA 55.225 55.225 55.058 0.167 RESID 17 (H): CB 30.418 30.418 29.721 0.697 RESID 17 (H): H 8.710 8.710 8.672 0.038 RESID 18 (L): N 124.981 124.981 118.735 6.246 RESID 18 (L): HA 4.311 4.311 4.253 0.058 RESID 18 (L): C 177.357 177.357 177.719 -0.362 RESID 18 (L): CA 54.162 54.162 55.681 -1.519 RESID 18 (L): CB 43.005 43.005 42.279 0.726 RESID 18 (L): H 8.941 8.941 7.609 1.332 RESID 19 (S): N 116.428 116.428 116.777 -0.349 RESID 19 (S): HA 4.280 4.280 4.518 -0.238 RESID 19 (S): C 174.348 174.348 174.807 -0.459 RESID 19 (S): CA 59.696 59.696 57.955 1.741 RESID 19 (S): CB 63.364 63.364 63.393 -0.029 RESID 19 (S): H 9.513 9.513 8.359 1.154 RESID 20 (G): N 107.975 107.975 110.953 -2.978 RESID 20 (G): C 171.306 171.306 173.211 -1.905 RESID 20 (G): CA 44.193 44.193 43.764 0.429 RESID 20 (G): H 7.532 7.532 7.868 -0.336 RESID 21 (P): HA 4.363 4.363 4.439 -0.076 RESID 21 (P): C 177.141 177.141 176.912 0.229 RESID 21 (P): CA 63.096 63.096 62.549 0.547 RESID 21 (P): CB 32.105 32.105 32.751 -0.646 RESID 22 (G): N 107.827 107.827 107.566 0.261 RESID 22 (G): C 173.270 173.270 175.365 -2.095 RESID 22 (G): CA 45.013 45.013 44.707 0.306 RESID 22 (G): H 8.264 8.264 7.984 0.280 RESID 23 (G): N 108.700 108.700 110.834 -2.134 RESID 23 (G): C 170.292 170.292 173.433 -3.141 RESID 23 (G): CA 43.573 43.573 44.745 -1.173 RESID 23 (G): H 7.797 7.797 8.370 -0.573 RESID 24 (P): HA 4.574 4.574 4.393 0.181 RESID 24 (P): C 175.331 175.331 175.896 -0.565 RESID 24 (P): CA 62.105 62.105 63.336 -1.231 RESID 24 (P): CB 34.842 34.842 32.017 2.825 RESID 25 (V): N 121.565 121.565 123.321 -1.756 RESID 25 (V): HA 4.662 4.662 4.026 0.636 RESID 25 (V): C 175.742 175.742 176.365 -0.623 RESID 25 (V): CA 61.384 61.384 62.644 -1.260 RESID 25 (V): CB 32.971 32.971 32.112 0.859 RESID 25 (V): H 8.579 8.579 8.275 0.304 RESID 26 (R): N 127.876 127.876 124.939 2.937 RESID 26 (R): HA 4.582 4.582 4.487 0.095 RESID 26 (R): C 173.144 173.144 175.041 -1.897 RESID 26 (R): CA 54.861 54.861 54.782 0.079 RESID 26 (R): CB 34.589 34.589 32.289 2.300 RESID 26 (R): H 8.856 8.856 8.560 0.296 RESID 27 (W): N 121.571 121.571 119.259 2.312 RESID 27 (W): HA 5.986 5.986 5.541 0.445 RESID 27 (W): C 175.932 175.932 175.795 0.137 RESID 27 (W): CA 55.504 55.504 55.989 -0.485 RESID 27 (W): CB 32.584 32.584 32.285 0.299 RESID 27 (W): H 8.858 8.858 8.468 0.390 RESID 28 (Y): N 118.451 118.451 122.322 -3.871 RESID 28 (Y): HA 5.332 5.332 4.730 0.602 RESID 28 (Y): C 175.108 175.108 174.324 0.784 RESID 28 (Y): CA 55.924 55.924 56.831 -0.907 RESID 28 (Y): CB 43.194 43.194 42.498 0.695 RESID 28 (Y): H 9.605 9.605 9.047 0.558 RESID 29 (K): N 120.638 120.638 119.853 0.785 RESID 29 (K): HA 4.790 4.790 4.722 0.068 RESID 29 (K): C 176.565 176.565 176.005 0.560 RESID 29 (K): CA 54.496 54.496 55.721 -1.225 RESID 29 (K): CB 35.345 35.345 35.125 0.220 RESID 29 (K): H 9.055 9.055 8.525 0.530 RESID 30 (D): N 131.009 131.009 127.668 3.341 RESID 30 (D): HA 4.446 4.446 4.276 0.170 RESID 30 (D): C 176.344 176.344 176.444 -0.100 RESID 30 (D): CA 55.846 55.846 55.342 0.504 RESID 30 (D): CB 40.289 40.289 40.222 0.067 RESID 30 (D): H 10.006 10.006 9.000 1.006 RESID 31 (G): N 102.658 102.658 104.053 -1.395 RESID 31 (G): C 173.809 173.809 173.574 0.235 RESID 31 (G): CA 45.127 45.127 45.032 0.095 RESID 31 (G): H 8.903 8.903 8.707 0.196 RESID 32 (E): N 121.796 121.796 121.257 0.539 RESID 32 (E): HA 4.742 4.742 4.772 -0.030 RESID 32 (E): C 175.789 175.789 175.534 0.255 RESID 32 (E): CA 54.496 54.496 54.535 -0.039 RESID 32 (E): CB 31.161 31.161 31.990 -0.829 RESID 32 (E): H 8.152 8.152 7.900 0.252 RESID 33 (R): N 126.589 126.589 125.661 0.928 RESID 33 (R): HA 3.927 3.927 4.119 -0.192 RESID 33 (R): C 176.296 176.296 175.395 0.901 RESID 33 (R): CA 56.344 56.344 56.349 -0.005 RESID 33 (R): CB 29.803 29.803 29.896 -0.093 RESID 33 (R): H 8.928 8.928 8.715 0.213 RESID 34 (L): N 127.490 127.490 124.395 3.095 RESID 34 (L): HA 4.597 4.597 4.339 0.258 RESID 34 (L): C 175.361 175.361 176.341 -0.980 RESID 34 (L): CA 53.656 53.656 54.267 -0.611 RESID 34 (L): CB 44.501 44.501 42.449 2.052 RESID 34 (L): H 8.668 8.668 7.965 0.703 RESID 35 (A): N 124.016 124.016 125.975 -1.959 RESID 35 (A): HA 4.549 4.549 4.532 0.017 RESID 35 (A): C 175.757 175.757 176.921 -1.164 RESID 35 (A): CA 50.039 50.039 50.601 -0.562 RESID 35 (A): CB 21.822 21.822 20.127 1.695 RESID 35 (A): H 8.177 8.177 8.176 0.001 RESID 36 (S): N 114.574 114.574 115.837 -1.263 RESID 36 (S): HA 4.440 4.440 4.467 -0.027 RESID 36 (S): C 174.005 174.005 174.262 -0.257 RESID 36 (S): CA 57.610 57.610 57.981 -0.371 RESID 36 (S): CB 62.056 62.056 62.851 -0.795 RESID 36 (S): H 8.444 8.444 8.477 -0.033 RESID 37 (Q): N 126.057 126.057 125.864 0.193 RESID 37 (Q): HA 4.452 4.452 4.485 -0.033 RESID 37 (Q): C 175.599 175.599 176.650 -1.051 RESID 37 (Q): CA 55.433 55.433 54.097 1.336 RESID 37 (Q): CB 29.970 29.970 31.235 -1.265 RESID 37 (Q): H 8.477 8.477 7.860 0.617 RESID 39 (R): HA 4.228 4.228 4.144 0.084 RESID 39 (R): C 174.776 174.776 176.087 -1.311 RESID 39 (R): CA 57.143 57.143 56.956 0.187 RESID 39 (R): CB 30.504 30.504 30.349 0.155 RESID 40 (V): N 119.931 119.931 121.673 -1.742 RESID 40 (V): HA 4.602 4.602 4.568 0.034 RESID 40 (V): C 174.854 174.854 174.810 0.044 RESID 40 (V): CA 61.663 61.663 61.883 -0.220 RESID 40 (V): CB 32.800 32.800 31.197 1.603 RESID 40 (V): H 7.662 7.662 7.809 -0.147 RESID 41 (Q): N 125.689 125.689 125.330 0.359 RESID 41 (Q): HA 4.531 4.531 4.402 0.129 RESID 41 (Q): C 173.952 173.952 174.772 -0.820 RESID 41 (Q): CA 53.656 53.656 54.195 -0.539 RESID 41 (Q): CB 31.817 31.817 28.279 3.538 RESID 41 (Q): H 8.937 8.937 8.479 0.458 RESID 42 (L): N 123.562 123.562 127.867 -4.305 RESID 42 (L): HA 4.984 4.984 4.580 0.404 RESID 42 (L): C 176.565 176.565 176.689 -0.124 RESID 42 (L): CA 52.931 52.931 53.913 -0.982 RESID 42 (L): CB 42.474 42.474 41.665 0.809 RESID 42 (L): H 8.231 8.231 8.599 -0.368 RESID 43 (E): N 124.016 124.016 127.030 -3.014 RESID 43 (E): HA 4.656 4.656 4.379 0.277 RESID 43 (E): C 175.346 175.346 175.222 0.124 RESID 43 (E): CA 54.723 54.723 55.192 -0.469 RESID 43 (E): CB 32.841 32.841 30.562 2.279 RESID 43 (E): H 9.309 9.309 8.525 0.784 RESID 44 (Q): N 125.220 125.220 127.717 -2.497 RESID 44 (Q): HA 4.928 4.928 4.678 0.250 RESID 44 (Q): C 174.332 174.332 174.778 -0.446 RESID 44 (Q): CA 54.832 54.832 55.266 -0.434 RESID 44 (Q): CB 30.726 30.726 28.424 2.302 RESID 44 (Q): H 8.825 8.825 8.749 0.076 RESID 45 (A): N 129.999 129.999 129.097 0.902 RESID 45 (A): HA 4.672 4.672 4.727 -0.055 RESID 45 (A): C 177.056 177.056 176.624 0.432 RESID 45 (A): CA 50.716 50.716 50.774 -0.058 RESID 45 (A): CB 18.798 18.798 21.285 -2.486 RESID 45 (A): H 8.636 8.636 8.208 0.428 RESID 46 (G): CA 46.885 46.885 45.821 1.064 RESID 47 (A): HA 4.183 4.183 3.902 0.281 RESID 47 (A): C 176.586 176.586 176.489 0.097 RESID 47 (A): CA 53.068 53.068 53.618 -0.550 RESID 47 (A): CB 18.714 18.714 17.840 0.874 RESID 48 (R): N 119.282 119.282 121.913 -2.631 RESID 48 (R): HA 4.635 4.635 4.592 0.043 RESID 48 (R): C 174.348 174.348 175.266 -0.918 RESID 48 (R): CA 55.672 55.672 55.120 0.552 RESID 48 (R): CB 31.413 31.413 30.445 0.968 RESID 48 (R): H 7.725 7.725 7.439 0.286 RESID 49 (Q): N 125.499 125.499 126.250 -0.751 RESID 49 (Q): HA 4.961 4.961 5.069 -0.108 RESID 49 (Q): C 174.427 174.427 175.332 -0.905 RESID 49 (Q): CA 53.404 53.404 54.439 -1.035 RESID 49 (Q): CB 30.133 30.133 29.905 0.228 RESID 49 (Q): H 9.086 9.086 8.411 0.675 RESID 50 (V): N 121.957 121.957 126.647 -4.690 RESID 50 (V): HA 5.185 5.185 4.852 0.333 RESID 50 (V): C 173.714 173.714 174.191 -0.477 RESID 50 (V): CA 60.314 60.314 60.883 -0.569 RESID 50 (V): CB 36.154 36.154 32.841 3.313 RESID 50 (V): H 8.687 8.687 8.745 -0.058 RESID 51 (L): N 129.580 129.580 129.845 -0.265 RESID 51 (L): HA 4.389 4.389 4.562 -0.173 RESID 51 (L): C 174.427 174.427 174.314 0.113 RESID 51 (L): CA 53.536 53.536 52.678 0.858 RESID 51 (L): CB 42.056 42.056 41.897 0.159 RESID 51 (L): H 8.380 8.380 8.012 0.368 RESID 52 (R): N 125.706 125.706 127.302 -1.596 RESID 52 (R): HA 5.255 5.255 4.857 0.398 RESID 52 (R): C 174.981 174.981 174.695 0.286 RESID 52 (R): CA 53.992 53.992 54.463 -0.471 RESID 52 (R): CB 33.497 33.497 32.193 1.304 RESID 52 (R): H 8.956 8.956 8.468 0.488 RESID 53 (V): N 123.212 123.212 125.929 -2.717 RESID 53 (V): HA 4.619 4.619 4.537 0.082 RESID 53 (V): C 175.124 175.124 175.160 -0.036 RESID 53 (V): CA 61.092 61.092 61.091 0.001 RESID 53 (V): CB 34.527 34.527 32.151 2.376 RESID 53 (V): H 8.511 8.511 8.286 0.225 RESID 54 (Q): N 126.653 126.653 128.117 -1.464 RESID 54 (Q): HA 4.518 4.518 4.145 0.373 RESID 54 (Q): C 176.296 176.296 176.480 -0.184 RESID 54 (Q): CA 55.022 55.022 56.170 -1.148 RESID 54 (Q): CB 29.749 29.749 29.203 0.547 RESID 54 (Q): H 8.509 8.509 8.174 0.335 RESID 55 (G): N 114.559 114.559 109.059 5.500 RESID 55 (G): C 174.585 174.585 174.073 0.512 RESID 55 (G): CA 47.319 47.319 44.897 2.422 RESID 55 (G): H 8.420 8.420 8.851 -0.431 RESID 56 (A): N 122.793 122.793 122.590 0.203 RESID 56 (A): HA 4.088 4.088 4.300 -0.212 RESID 56 (A): C 177.120 177.120 176.063 1.057 RESID 56 (A): CA 53.051 53.051 51.925 1.126 RESID 56 (A): CB 18.051 18.051 18.294 -0.243 RESID 56 (A): H 8.977 8.977 7.714 1.263 RESID 57 (R): N 122.118 122.118 126.012 -3.894 RESID 57 (R): HA 4.751 4.751 4.606 0.145 RESID 57 (R): C 177.231 177.231 176.997 0.234 RESID 57 (R): CA 53.236 53.236 56.869 -3.633 RESID 57 (R): CB 33.526 33.526 31.746 1.780 RESID 57 (R): H 9.709 9.709 7.988 1.721 RESID 59 (G): C 174.202 174.202 173.824 0.378 RESID 59 (G): CA 45.899 45.899 44.948 0.951 RESID 60 (D): N 116.489 116.489 120.391 -3.902 RESID 60 (D): HA 4.671 4.671 4.608 0.063 RESID 60 (D): C 176.692 176.692 176.121 0.571 RESID 60 (D): CA 54.854 54.854 54.437 0.417 RESID 60 (D): CB 41.130 41.130 41.860 -0.730 RESID 60 (D): H 8.300 8.300 7.406 0.894 RESID 61 (A): N 122.793 122.793 123.265 -0.472 RESID 61 (A): HA 4.105 4.105 4.561 -0.456 RESID 61 (A): C 176.581 176.581 177.020 -0.439 RESID 61 (A): CA 52.732 52.732 52.886 -0.154 RESID 61 (A): CB 19.806 19.806 18.596 1.210 RESID 61 (A): H 7.551 7.551 7.406 0.145 RESID 62 (G): N 108.029 108.029 112.386 -4.357 RESID 62 (G): C 171.274 171.274 172.415 -1.141 RESID 62 (G): CA 44.826 44.826 44.942 -0.116 RESID 62 (G): H 8.720 8.720 7.932 0.788 RESID 63 (E): N 122.343 122.343 120.939 1.404 RESID 63 (E): HA 5.134 5.134 5.403 -0.269 RESID 63 (E): C 175.900 175.900 176.531 -0.631 RESID 63 (E): CA 55.309 55.309 55.895 -0.587 RESID 63 (E): CB 31.183 31.183 29.244 1.939 RESID 63 (E): H 9.038 9.038 8.689 0.349 RESID 64 (Y): N 128.776 128.776 125.015 3.761 RESID 64 (Y): HA 5.769 5.769 5.398 0.371 RESID 64 (Y): C 174.157 174.157 175.906 -1.749 RESID 64 (Y): CA 56.596 56.596 57.687 -1.091 RESID 64 (Y): CB 40.857 40.857 41.014 -0.157 RESID 64 (Y): H 9.984 9.984 9.229 0.755 RESID 65 (L): N 125.560 125.560 122.679 2.881 RESID 65 (L): HA 5.360 5.360 5.228 0.132 RESID 65 (L): C 174.617 174.617 175.387 -0.770 RESID 65 (L): CA 53.294 53.294 54.632 -1.338 RESID 65 (L): CB 46.296 46.296 45.317 0.979 RESID 65 (L): H 9.385 9.385 9.046 0.339 RESID 66 (C): N 127.135 127.135 128.617 -1.482 RESID 66 (C): HA 3.994 3.994 4.081 -0.087 RESID 66 (C): C 172.383 172.383 173.823 -1.440 RESID 66 (C): CA 57.828 57.828 57.726 0.102 RESID 66 (C): CB 26.535 26.535 25.887 0.647 RESID 66 (C): H 9.102 9.102 8.803 0.299 RESID 67 (D): N 129.420 129.420 129.509 -0.089 RESID 67 (D): HA 4.953 4.953 4.750 0.203 RESID 67 (D): C 173.128 173.128 174.911 -1.783 RESID 67 (D): CA 53.459 53.459 53.305 0.154 RESID 67 (D): CB 44.249 44.249 42.417 1.832 RESID 67 (D): H 9.296 9.296 8.044 1.252 RESID 68 (A): N 129.162 129.162 128.744 0.418 RESID 68 (A): HA 5.054 5.054 4.577 0.477 RESID 68 (A): C 175.108 175.108 176.502 -1.394 RESID 68 (A): CA 49.404 49.404 50.238 -0.834 RESID 68 (A): CB 21.402 21.402 18.447 2.955 RESID 68 (A): H 8.179 8.179 8.041 0.138 RESID 69 (P): HA 4.165 4.165 4.404 -0.239 RESID 69 (P): C 177.840 177.840 175.963 1.877 RESID 69 (P): CA 65.906 65.906 64.252 1.654 RESID 69 (P): CB 31.744 31.744 29.717 2.027 RESID 70 (Q): N 113.851 113.851 116.986 -3.135 RESID 70 (Q): HA 4.363 4.363 4.298 0.065 RESID 70 (Q): C 174.744 174.744 174.919 -0.175 RESID 70 (Q): CA 55.239 55.239 56.154 -0.915 RESID 70 (Q): CB 29.355 29.355 30.056 -0.701 RESID 70 (Q): H 9.053 9.053 7.918 1.135 RESID 71 (D): N 118.081 118.081 119.697 -1.616 RESID 71 (D): HA 4.824 4.824 4.915 -0.091 RESID 71 (D): C 173.017 173.017 174.962 -1.945 RESID 71 (D): CA 53.992 53.992 53.703 0.289 RESID 71 (D): CB 44.449 44.449 42.008 2.441 RESID 71 (D): H 7.336 7.336 8.356 -1.020 RESID 72 (S): N 114.356 114.356 113.296 1.060 RESID 72 (S): HA 5.209 5.209 4.901 0.308 RESID 72 (S): C 174.189 174.189 173.482 0.707 RESID 72 (S): CA 57.604 57.604 57.769 -0.165 RESID 72 (S): CB 64.697 64.697 65.991 -1.294 RESID 72 (S): H 8.161 8.161 8.159 0.002 RESID 73 (R): N 122.793 122.793 123.998 -1.205 RESID 73 (R): HA 4.696 4.696 4.634 0.062 RESID 73 (R): C 173.460 173.460 174.752 -1.292 RESID 73 (R): CA 53.404 53.404 54.858 -1.454 RESID 73 (R): CB 33.600 33.600 31.732 1.868 RESID 73 (R): H 8.592 8.592 8.589 0.003 RESID 74 (I): N 122.343 122.343 124.226 -1.883 RESID 74 (I): HA 5.154 5.154 4.754 0.400 RESID 74 (I): C 175.266 175.266 175.161 0.105 RESID 74 (I): CA 59.620 59.620 60.201 -0.581 RESID 74 (I): CB 40.889 40.889 39.000 1.889 RESID 74 (I): H 8.262 8.262 8.552 -0.290 RESID 75 (F): N 126.428 126.428 126.578 -0.150 RESID 75 (F): HA 5.524 5.524 5.228 0.296 RESID 75 (F): C 174.680 174.680 175.722 -1.042 RESID 75 (F): CA 55.570 55.570 56.482 -0.912 RESID 75 (F): CB 42.186 42.186 41.131 1.055 RESID 75 (F): H 9.932 9.932 9.106 0.826 RESID 76 (L): N 126.068 126.068 125.802 0.266 RESID 76 (L): HA 5.124 5.124 4.580 0.544 RESID 76 (L): C 176.138 176.138 176.276 -0.138 RESID 76 (L): CA 53.799 53.799 54.403 -0.604 RESID 76 (L): CB 41.851 41.851 41.691 0.160 RESID 76 (L): H 9.091 9.091 8.888 0.203 RESID 77 (V): N 129.130 129.130 126.824 2.306 RESID 77 (V): HA 5.109 5.109 4.714 0.395 RESID 77 (V): C 176.597 176.597 175.532 1.065 RESID 77 (V): CA 61.384 61.384 62.080 -0.696 RESID 77 (V): CB 33.846 33.846 32.013 1.833 RESID 77 (V): H 9.408 9.408 8.250 1.158 RESID 78 (S): N 124.016 124.016 123.949 0.067 RESID 78 (S): HA 4.908 4.908 4.829 0.079 RESID 78 (S): C 172.431 172.431 173.841 -1.410 RESID 78 (S): CA 56.344 56.344 56.997 -0.653 RESID 78 (S): CB 65.164 65.164 64.297 0.867 RESID 78 (S): H 9.125 9.125 8.228 0.897 RESID 79 (V): N 124.402 124.402 127.358 -2.956 RESID 79 (V): HA 4.535 4.535 4.435 0.100 RESID 79 (V): C 174.744 174.744 176.288 -1.544 RESID 79 (V): CA 61.028 61.028 62.624 -1.596 RESID 79 (V): CB 32.741 32.741 30.427 2.314 RESID 79 (V): H 8.638 8.638 8.880 -0.242 RESID 80 (E): N 124.145 124.145 128.356 -4.211 RESID 80 (E): HA 4.561 4.561 4.699 -0.138 RESID 80 (E): C 174.839 174.839 174.969 -0.130 RESID 80 (E): CA 54.664 54.664 54.829 -0.165 RESID 80 (E): CB 32.237 32.237 31.871 0.366 RESID 80 (E): H 8.281 8.281 8.969 -0.688 RESID 81 (E): N 123.244 123.244 117.442 5.802 RESID 81 (E): HA 4.439 4.439 4.183 0.256 RESID 81 (E): C 173.841 173.841 174.558 -0.717 RESID 81 (E): CA 54.611 54.611 56.228 -1.617 RESID 81 (E): CB 29.046 29.046 27.818 1.228 RESID 81 (E): H 8.656 8.656 8.569 0.087 N HA C CA CB H RESID 3 (R): 2.091 0.474 0.697 -0.061 -2.787 0.627 RESID 4 (V): 3.147 -0.082 -1.331 0.481 -0.038 0.394 RESID 5 (R): 2.624 0.378 0.260 -1.163 0.675 0.046 RESID 6 (S): 0.563 -0.001 -0.243 0.016 1.147 0.149 RESID 7 (T): 3.788 -0.625 -0.481 1.208 0.922 0.218 RESID 8 (P): ----- 0.100 0.484 -0.427 0.791 ----- RESID 9 (G): 0.991 ----- -0.232 0.037 ----- 1.195 RESID 10 (G): 2.317 ----- -1.750 -0.907 ----- 0.241 RESID 11 (D): 1.832 1.098 1.174 -1.616 1.693 0.647 RESID 12 (L): 1.625 -0.027 -0.713 -0.839 0.413 0.753 RESID 13 (E): -0.510 0.122 -1.606 0.001 0.993 0.118 RESID 14 (L): -1.749 -0.201 -1.224 -1.280 -0.844 0.392 RESID 15 (V): -4.217 0.314 -0.705 -0.018 1.508 -0.221 RESID 16 (V): 3.550 -0.391 -1.748 0.259 1.648 1.154 RESID 17 (H): 4.499 0.202 0.739 0.167 0.697 0.038 RESID 18 (L): 6.246 0.058 -0.362 -1.519 0.726 1.332 RESID 19 (S): -0.349 -0.238 -0.459 1.741 -0.029 1.154 RESID 20 (G): -2.978 ----- -1.905 0.429 ----- -0.336 RESID 21 (P): ----- -0.076 0.229 0.547 -0.646 ----- RESID 22 (G): 0.261 ----- -2.095 0.306 ----- 0.280 RESID 23 (G): -2.134 ----- -3.141 -1.173 ----- -0.573 RESID 24 (P): ----- 0.181 -0.565 -1.231 2.825 ----- RESID 25 (V): -1.756 0.636 -0.623 -1.260 0.859 0.304 RESID 26 (R): 2.937 0.095 -1.897 0.079 2.300 0.296 RESID 27 (W): 2.312 0.445 0.137 -0.485 0.299 0.390 RESID 28 (Y): -3.871 0.602 0.784 -0.907 0.695 0.558 RESID 29 (K): 0.785 0.068 0.560 -1.225 0.220 0.530 RESID 30 (D): 3.341 0.170 -0.100 0.504 0.067 1.006 RESID 31 (G): -1.395 ----- 0.235 0.095 ----- 0.196 RESID 32 (E): 0.539 -0.030 0.255 -0.039 -0.829 0.252 RESID 33 (R): 0.928 -0.192 0.901 -0.005 -0.093 0.213 RESID 34 (L): 3.095 0.258 -0.980 -0.611 2.052 0.703 RESID 35 (A): -1.959 0.017 -1.164 -0.562 1.695 0.001 RESID 36 (S): -1.263 -0.027 -0.257 -0.371 -0.795 -0.033 RESID 37 (Q): 0.193 -0.033 -1.051 1.336 -1.265 0.617 RESID 39 (R): ----- 0.084 -1.311 0.187 0.155 ----- RESID 40 (V): -1.742 0.034 0.044 -0.220 1.603 -0.147 RESID 41 (Q): 0.359 0.129 -0.820 -0.539 3.538 0.458 RESID 42 (L): -4.305 0.404 -0.124 -0.982 0.809 -0.368 RESID 43 (E): -3.014 0.277 0.124 -0.469 2.279 0.784 RESID 44 (Q): -2.497 0.250 -0.446 -0.434 2.302 0.076 RESID 45 (A): 0.902 -0.055 0.432 -0.058 -2.486 0.428 RESID 46 (G): ----- ----- ----- 1.064 ----- ----- RESID 47 (A): ----- 0.281 0.097 -0.550 0.874 ----- RESID 48 (R): -2.631 0.043 -0.918 0.552 0.968 0.286 RESID 49 (Q): -0.751 -0.108 -0.905 -1.035 0.228 0.675 RESID 50 (V): -4.690 0.333 -0.477 -0.569 3.313 -0.058 RESID 51 (L): -0.265 -0.173 0.113 0.858 0.159 0.368 RESID 52 (R): -1.596 0.398 0.286 -0.471 1.304 0.488 RESID 53 (V): -2.717 0.082 -0.036 0.001 2.376 0.225 RESID 54 (Q): -1.464 0.373 -0.184 -1.148 0.547 0.335 RESID 55 (G): 5.500 ----- 0.512 2.422 ----- -0.431 RESID 56 (A): 0.203 -0.212 1.057 1.126 -0.243 1.263 RESID 57 (R): -3.894 0.145 0.234 -3.633 1.780 1.721 RESID 59 (G): ----- ----- 0.378 0.951 ----- ----- RESID 60 (D): -3.902 0.063 0.571 0.417 -0.730 0.894 RESID 61 (A): -0.472 -0.456 -0.439 -0.154 1.210 0.145 RESID 62 (G): -4.357 ----- -1.141 -0.116 ----- 0.788 RESID 63 (E): 1.404 -0.269 -0.631 -0.587 1.939 0.349 RESID 64 (Y): 3.761 0.371 -1.749 -1.091 -0.157 0.755 RESID 65 (L): 2.881 0.132 -0.770 -1.338 0.979 0.339 RESID 66 (C): -1.482 -0.087 -1.440 0.102 0.647 0.299 RESID 67 (D): -0.089 0.203 -1.783 0.154 1.832 1.252 RESID 68 (A): 0.418 0.477 -1.394 -0.834 2.955 0.138 RESID 69 (P): ----- -0.239 1.877 1.654 2.027 ----- RESID 70 (Q): -3.135 0.065 -0.175 -0.915 -0.701 1.135 RESID 71 (D): -1.616 -0.091 -1.945 0.289 2.441 -1.020 RESID 72 (S): 1.060 0.308 0.707 -0.165 -1.294 0.002 RESID 73 (R): -1.205 0.062 -1.292 -1.454 1.868 0.003 RESID 74 (I): -1.883 0.400 0.105 -0.581 1.889 -0.290 RESID 75 (F): -0.150 0.296 -1.042 -0.912 1.055 0.826 RESID 76 (L): 0.266 0.544 -0.138 -0.604 0.160 0.203 RESID 77 (V): 2.306 0.395 1.065 -0.696 1.833 1.158 RESID 78 (S): 0.067 0.079 -1.410 -0.653 0.867 0.897 RESID 79 (V): -2.956 0.100 -1.544 -1.596 2.314 -0.242 RESID 80 (E): -4.211 -0.138 -0.130 -0.165 0.366 -0.688 RESID 81 (E): 5.802 0.256 -0.717 -1.617 1.228 0.087 DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 70 Average Difference: 0.071 +/- 2.656 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 87 Average Difference: -0.102 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 77 Average Difference: 0.431 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 78 Average Difference: 0.284 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 1.549 ppm Count: 68 Average Difference: -0.885 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 70 Average Difference: -0.367 +/- 0.519 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 118.412 2.870 RESID 2 (T): HA 4.463 4.463 4.075 0.388 RESID 2 (T): C 173.255 173.255 174.100 -0.845 RESID 2 (T): CA 62.056 62.056 62.182 -0.126 RESID 2 (T): CB 70.955 70.955 68.153 2.802 RESID 2 (T): H 8.319 8.319 8.306 0.013 RESID 3 (R): N 127.535 127.535 127.362 0.173 RESID 3 (R): HA 5.083 5.083 4.788 0.295 RESID 3 (R): C 175.694 175.694 175.034 0.660 RESID 3 (R): CA 55.236 55.236 54.783 0.453 RESID 3 (R): CB 30.776 30.776 31.758 -0.982 RESID 3 (R): H 8.958 8.958 8.416 0.542 RESID 4 (V): N 125.495 125.495 125.783 -0.288 RESID 4 (V): HA 4.332 4.332 4.432 -0.100 RESID 4 (V): C 173.365 173.365 174.303 -0.938 RESID 4 (V): CA 61.473 61.473 60.919 0.554 RESID 4 (V): CB 35.854 35.854 35.216 0.638 RESID 4 (V): H 8.812 8.812 8.390 0.422 RESID 5 (R): N 127.554 127.554 126.497 1.057 RESID 5 (R): HA 5.175 5.175 4.979 0.196 RESID 5 (R): C 175.694 175.694 175.259 0.435 RESID 5 (R): CA 54.373 54.373 55.226 -0.853 RESID 5 (R): CB 31.679 31.679 32.971 -1.292 RESID 5 (R): H 8.712 8.712 8.667 0.045 RESID 6 (S): N 120.281 120.281 121.289 -1.008 RESID 6 (S): HA 4.762 4.762 4.850 -0.088 RESID 6 (S): C 173.555 173.555 173.285 0.270 RESID 6 (S): CA 56.428 56.428 56.972 -0.544 RESID 6 (S): CB 65.450 65.450 67.347 -1.897 RESID 6 (S): H 8.669 8.669 8.386 0.283 RESID 7 (T): N 117.885 117.885 114.336 3.549 RESID 7 (T): HA 4.847 4.847 5.292 -0.445 RESID 7 (T): C 172.748 172.748 173.549 -0.801 RESID 7 (T): CA 59.436 59.436 58.565 0.871 RESID 7 (T): CB 69.938 69.938 69.649 0.289 RESID 7 (T): H 8.362 8.362 8.550 -0.188 RESID 8 (P): HA 4.060 4.060 4.399 -0.339 RESID 8 (P): C 177.966 177.966 177.517 0.449 RESID 8 (P): CA 63.484 63.484 63.022 0.462 RESID 8 (P): CB 30.986 30.986 31.188 -0.202 RESID 9 (G): N 114.800 114.800 114.439 0.361 RESID 9 (G): C 174.870 174.870 174.557 0.313 RESID 9 (G): CA 45.147 45.147 44.940 0.207 RESID 9 (G): H 9.824 9.824 8.592 1.232 RESID 10 (G): N 109.721 109.721 110.372 -0.651 RESID 10 (G): C 171.924 171.924 172.310 -0.386 RESID 10 (G): CA 43.913 43.913 44.142 -0.229 RESID 10 (G): H 8.172 8.172 7.764 0.408 RESID 11 (D): N 119.275 119.275 118.614 0.661 RESID 11 (D): HA 5.316 5.316 4.864 0.452 RESID 11 (D): C 176.185 176.185 174.464 1.721 RESID 11 (D): CA 53.404 53.404 52.825 0.579 RESID 11 (D): CB 41.309 41.309 44.019 -2.710 RESID 11 (D): H 8.442 8.442 8.059 0.383 RESID 12 (L): N 125.431 125.431 120.496 4.935 RESID 12 (L): HA 4.426 4.426 4.613 -0.187 RESID 12 (L): C 174.934 174.934 175.339 -0.405 RESID 12 (L): CA 53.697 53.697 53.841 -0.144 RESID 12 (L): CB 44.170 44.170 45.052 -0.882 RESID 12 (L): H 8.889 8.889 8.327 0.562 RESID 13 (E): N 126.203 126.203 125.578 0.625 RESID 13 (E): HA 4.901 4.901 4.782 0.119 RESID 13 (E): C 173.555 173.555 174.963 -1.408 RESID 13 (E): CA 55.168 55.168 55.327 -0.159 RESID 13 (E): CB 32.489 32.489 32.111 0.378 RESID 13 (E): H 8.469 8.469 8.424 0.045 RESID 14 (L): N 127.480 127.480 129.573 -2.093 RESID 14 (L): HA 4.222 4.222 4.670 -0.448 RESID 14 (L): C 174.221 174.221 175.434 -1.213 RESID 14 (L): CA 52.900 52.900 53.837 -0.937 RESID 14 (L): CB 40.861 40.861 42.514 -1.653 RESID 14 (L): H 9.082 9.082 8.619 0.463 RESID 15 (V): N 122.038 122.038 125.845 -3.807 RESID 15 (V): HA 4.761 4.761 4.636 0.125 RESID 15 (V): C 175.330 175.330 175.930 -0.600 RESID 15 (V): CA 61.468 61.468 61.337 0.130 RESID 15 (V): CB 33.749 33.749 32.598 1.151 RESID 15 (V): H 8.105 8.105 8.465 -0.360 RESID 16 (V): N 127.741 127.741 126.569 1.172 RESID 16 (V): HA 4.285 4.285 4.566 -0.281 RESID 16 (V): C 173.555 173.555 175.667 -2.112 RESID 16 (V): CA 61.020 61.020 61.265 -0.245 RESID 16 (V): CB 35.604 35.604 33.526 2.078 RESID 16 (V): H 9.335 9.335 8.332 1.003 RESID 17 (H): N 126.695 126.695 121.640 5.055 RESID 17 (H): HA 5.023 5.023 4.851 0.172 RESID 17 (H): C 175.710 175.710 174.968 0.742 RESID 17 (H): CA 55.225 55.225 54.664 0.561 RESID 17 (H): CB 30.418 30.418 29.811 0.608 RESID 17 (H): H 8.710 8.710 8.716 -0.006 RESID 18 (L): N 124.981 124.981 119.616 5.365 RESID 18 (L): HA 4.311 4.311 4.282 0.029 RESID 18 (L): C 177.357 177.357 177.373 -0.016 RESID 18 (L): CA 54.162 54.162 55.119 -0.957 RESID 18 (L): CB 43.005 43.005 42.085 0.920 RESID 18 (L): H 8.941 8.941 7.791 1.150 RESID 19 (S): N 116.428 116.428 116.663 -0.235 RESID 19 (S): HA 4.280 4.280 4.521 -0.241 RESID 19 (S): C 174.348 174.348 174.556 -0.208 RESID 19 (S): CA 59.696 59.696 58.662 1.034 RESID 19 (S): CB 63.364 63.364 63.286 0.078 RESID 19 (S): H 9.513 9.513 8.609 0.904 RESID 20 (G): N 107.975 107.975 110.911 -2.936 RESID 20 (G): C 171.306 171.306 172.277 -0.971 RESID 20 (G): CA 44.193 44.193 43.510 0.683 RESID 20 (G): H 7.532 7.532 7.928 -0.396 RESID 21 (P): HA 4.363 4.363 4.366 -0.003 RESID 21 (P): C 177.141 177.141 176.842 0.299 RESID 21 (P): CA 63.096 63.096 63.192 -0.096 RESID 21 (P): CB 32.105 32.105 31.443 0.662 RESID 22 (G): N 107.827 107.827 113.730 -5.903 RESID 22 (G): C 173.270 173.270 173.503 -0.233 RESID 22 (G): CA 45.013 45.013 44.350 0.663 RESID 22 (G): H 8.264 8.264 8.041 0.223 RESID 23 (G): N 108.700 108.700 106.328 2.372 RESID 23 (G): C 170.292 170.292 172.556 -2.264 RESID 23 (G): CA 43.573 43.573 43.775 -0.202 RESID 23 (G): H 7.797 7.797 7.927 -0.130 RESID 24 (P): HA 4.574 4.574 4.562 0.012 RESID 24 (P): C 175.331 175.331 175.251 0.080 RESID 24 (P): CA 62.105 62.105 62.535 -0.430 RESID 24 (P): CB 34.842 34.842 33.493 1.349 RESID 25 (V): N 121.565 121.565 123.660 -2.095 RESID 25 (V): HA 4.662 4.662 4.229 0.433 RESID 25 (V): C 175.742 175.742 176.060 -0.318 RESID 25 (V): CA 61.384 61.384 62.168 -0.784 RESID 25 (V): CB 32.971 32.971 31.542 1.429 RESID 25 (V): H 8.579 8.579 8.288 0.291 RESID 26 (R): N 127.876 127.876 127.950 -0.074 RESID 26 (R): HA 4.582 4.582 4.470 0.112 RESID 26 (R): C 173.144 173.144 175.122 -1.978 RESID 26 (R): CA 54.861 54.861 54.615 0.246 RESID 26 (R): CB 34.589 34.589 32.164 2.425 RESID 26 (R): H 8.856 8.856 8.270 0.586 RESID 27 (W): N 121.571 121.571 123.966 -2.395 RESID 27 (W): HA 5.986 5.986 5.002 0.984 RESID 27 (W): C 175.932 175.932 175.715 0.217 RESID 27 (W): CA 55.504 55.504 56.191 -0.688 RESID 27 (W): CB 32.584 32.584 30.789 1.795 RESID 27 (W): H 8.858 8.858 8.618 0.240 RESID 28 (Y): N 118.451 118.451 123.794 -5.343 RESID 28 (Y): HA 5.332 5.332 4.856 0.476 RESID 28 (Y): C 175.108 175.108 174.485 0.623 RESID 28 (Y): CA 55.924 55.924 57.009 -1.085 RESID 28 (Y): CB 43.194 43.194 41.259 1.935 RESID 28 (Y): H 9.605 9.605 8.815 0.790 RESID 29 (K): N 120.638 120.638 122.592 -1.954 RESID 29 (K): HA 4.790 4.790 4.970 -0.180 RESID 29 (K): C 176.565 176.565 176.786 -0.221 RESID 29 (K): CA 54.496 54.496 53.627 0.869 RESID 29 (K): CB 35.345 35.345 34.596 0.749 RESID 29 (K): H 9.055 9.055 8.786 0.269 RESID 30 (D): N 131.009 131.009 126.586 4.423 RESID 30 (D): HA 4.446 4.446 4.266 0.180 RESID 30 (D): C 176.344 176.344 175.893 0.451 RESID 30 (D): CA 55.846 55.846 55.882 -0.036 RESID 30 (D): CB 40.289 40.289 40.040 0.249 RESID 30 (D): H 10.006 10.006 8.683 1.323 RESID 31 (G): N 102.658 102.658 104.204 -1.546 RESID 31 (G): C 173.809 173.809 173.536 0.273 RESID 31 (G): CA 45.127 45.127 45.153 -0.026 RESID 31 (G): H 8.903 8.903 8.562 0.341 RESID 32 (E): N 121.796 121.796 121.408 0.388 RESID 32 (E): HA 4.742 4.742 4.911 -0.169 RESID 32 (E): C 175.789 175.789 175.429 0.360 RESID 32 (E): CA 54.496 54.496 54.829 -0.333 RESID 32 (E): CB 31.161 31.161 32.178 -1.017 RESID 32 (E): H 8.152 8.152 8.095 0.057 RESID 33 (R): N 126.589 126.589 122.566 4.023 RESID 33 (R): HA 3.927 3.927 4.661 -0.734 RESID 33 (R): C 176.296 176.296 175.410 0.886 RESID 33 (R): CA 56.344 56.344 55.743 0.601 RESID 33 (R): CB 29.803 29.803 30.570 -0.767 RESID 33 (R): H 8.928 8.928 8.743 0.185 RESID 34 (L): N 127.490 127.490 122.043 5.447 RESID 34 (L): HA 4.597 4.597 4.591 0.006 RESID 34 (L): C 175.361 175.361 175.677 -0.316 RESID 34 (L): CA 53.656 53.656 53.997 -0.341 RESID 34 (L): CB 44.501 44.501 43.210 1.291 RESID 34 (L): H 8.668 8.668 8.179 0.489 RESID 35 (A): N 124.016 124.016 122.712 1.304 RESID 35 (A): HA 4.549 4.549 4.740 -0.191 RESID 35 (A): C 175.757 175.757 176.373 -0.616 RESID 35 (A): CA 50.039 50.039 50.427 -0.388 RESID 35 (A): CB 21.822 21.822 21.544 0.278 RESID 35 (A): H 8.177 8.177 8.513 -0.336 RESID 36 (S): N 114.574 114.574 115.298 -0.724 RESID 36 (S): HA 4.440 4.440 4.688 -0.248 RESID 36 (S): C 174.005 174.005 174.533 -0.528 RESID 36 (S): CA 57.610 57.610 58.286 -0.676 RESID 36 (S): CB 62.056 62.056 62.182 -0.126 RESID 36 (S): H 8.444 8.444 8.577 -0.133 RESID 37 (Q): N 126.057 126.057 125.049 1.008 RESID 37 (Q): HA 4.452 4.452 4.513 -0.061 RESID 37 (Q): C 175.599 175.599 176.991 -1.392 RESID 37 (Q): CA 55.433 55.433 53.965 1.468 RESID 37 (Q): CB 29.970 29.970 30.291 -0.321 RESID 37 (Q): H 8.477 8.477 8.001 0.476 RESID 39 (R): HA 4.228 4.228 4.371 -0.143 RESID 39 (R): C 174.776 174.776 174.989 -0.213 RESID 39 (R): CA 57.143 57.143 56.375 0.768 RESID 39 (R): CB 30.504 30.504 31.086 -0.582 RESID 40 (V): N 119.931 119.931 120.063 -0.132 RESID 40 (V): HA 4.602 4.602 4.594 0.008 RESID 40 (V): C 174.854 174.854 174.421 0.433 RESID 40 (V): CA 61.663 61.663 61.141 0.522 RESID 40 (V): CB 32.800 32.800 32.045 0.755 RESID 40 (V): H 7.662 7.662 7.634 0.028 RESID 41 (Q): N 125.689 125.689 124.644 1.045 RESID 41 (Q): HA 4.531 4.531 4.495 0.036 RESID 41 (Q): C 173.952 173.952 174.544 -0.592 RESID 41 (Q): CA 53.656 53.656 55.194 -1.538 RESID 41 (Q): CB 31.817 31.817 29.982 1.835 RESID 41 (Q): H 8.937 8.937 8.301 0.636 RESID 42 (L): N 123.562 123.562 127.255 -3.693 RESID 42 (L): HA 4.984 4.984 5.133 -0.149 RESID 42 (L): C 176.565 176.565 176.611 -0.046 RESID 42 (L): CA 52.931 52.931 53.219 -0.289 RESID 42 (L): CB 42.474 42.474 42.969 -0.495 RESID 42 (L): H 8.231 8.231 8.587 -0.356 RESID 43 (E): N 124.016 124.016 125.494 -1.478 RESID 43 (E): HA 4.656 4.656 4.359 0.297 RESID 43 (E): C 175.346 175.346 175.127 0.219 RESID 43 (E): CA 54.723 54.723 55.664 -0.941 RESID 43 (E): CB 32.841 32.841 29.112 3.729 RESID 43 (E): H 9.309 9.309 8.256 1.053 RESID 44 (Q): N 125.220 125.220 122.792 2.428 RESID 44 (Q): HA 4.928 4.928 4.782 0.146 RESID 44 (Q): C 174.332 174.332 174.457 -0.125 RESID 44 (Q): CA 54.832 54.832 54.853 -0.021 RESID 44 (Q): CB 30.726 30.726 29.815 0.911 RESID 44 (Q): H 8.825 8.825 8.486 0.339 RESID 45 (A): N 129.999 129.999 128.612 1.387 RESID 45 (A): HA 4.672 4.672 4.680 -0.008 RESID 45 (A): C 177.056 177.056 176.525 0.531 RESID 45 (A): CA 50.716 50.716 50.984 -0.268 RESID 45 (A): CB 18.798 18.798 20.945 -2.147 RESID 45 (A): H 8.636 8.636 8.714 -0.078 RESID 46 (G): CA 46.885 46.885 44.989 1.896 RESID 47 (A): HA 4.183 4.183 3.805 0.378 RESID 47 (A): C 176.586 176.586 176.905 -0.319 RESID 47 (A): CA 53.068 53.068 53.489 -0.421 RESID 47 (A): CB 18.714 18.714 17.522 1.192 RESID 48 (R): N 119.282 119.282 124.646 -5.364 RESID 48 (R): HA 4.635 4.635 4.408 0.227 RESID 48 (R): C 174.348 174.348 175.160 -0.812 RESID 48 (R): CA 55.672 55.672 55.796 -0.124 RESID 48 (R): CB 31.413 31.413 30.095 1.318 RESID 48 (R): H 7.725 7.725 7.773 -0.048 RESID 49 (Q): N 125.499 125.499 125.564 -0.065 RESID 49 (Q): HA 4.961 4.961 4.886 0.075 RESID 49 (Q): C 174.427 174.427 174.889 -0.462 RESID 49 (Q): CA 53.404 53.404 54.061 -0.657 RESID 49 (Q): CB 30.133 30.133 31.396 -1.263 RESID 49 (Q): H 9.086 9.086 8.122 0.964 RESID 50 (V): N 121.957 121.957 125.650 -3.693 RESID 50 (V): HA 5.185 5.185 4.897 0.288 RESID 50 (V): C 173.714 173.714 173.906 -0.192 RESID 50 (V): CA 60.314 60.314 60.811 -0.497 RESID 50 (V): CB 36.154 36.154 33.295 2.859 RESID 50 (V): H 8.687 8.687 8.754 -0.067 RESID 51 (L): N 129.580 129.580 129.336 0.244 RESID 51 (L): HA 4.389 4.389 4.583 -0.194 RESID 51 (L): C 174.427 174.427 174.357 0.070 RESID 51 (L): CA 53.536 53.536 52.590 0.946 RESID 51 (L): CB 42.056 42.056 42.614 -0.558 RESID 51 (L): H 8.380 8.380 8.018 0.362 RESID 52 (R): N 125.706 125.706 127.295 -1.589 RESID 52 (R): HA 5.255 5.255 4.872 0.383 RESID 52 (R): C 174.981 174.981 174.788 0.193 RESID 52 (R): CA 53.992 53.992 54.106 -0.114 RESID 52 (R): CB 33.497 33.497 32.045 1.452 RESID 52 (R): H 8.956 8.956 8.488 0.468 RESID 53 (V): N 123.212 123.212 125.653 -2.441 RESID 53 (V): HA 4.619 4.619 4.546 0.073 RESID 53 (V): C 175.124 175.124 175.339 -0.215 RESID 53 (V): CA 61.092 61.092 61.570 -0.478 RESID 53 (V): CB 34.527 34.527 32.193 2.334 RESID 53 (V): H 8.511 8.511 8.089 0.422 RESID 54 (Q): N 126.653 126.653 129.297 -2.644 RESID 54 (Q): HA 4.518 4.518 4.330 0.188 RESID 54 (Q): C 176.296 176.296 176.404 -0.108 RESID 54 (Q): CA 55.022 55.022 56.222 -1.200 RESID 54 (Q): CB 29.749 29.749 29.291 0.459 RESID 54 (Q): H 8.509 8.509 8.383 0.126 RESID 55 (G): N 114.559 114.559 113.885 0.674 RESID 55 (G): C 174.585 174.585 173.673 0.912 RESID 55 (G): CA 47.319 47.319 45.074 2.245 RESID 55 (G): H 8.420 8.420 8.350 0.070 RESID 56 (A): N 122.793 122.793 121.425 1.368 RESID 56 (A): HA 4.088 4.088 4.273 -0.185 RESID 56 (A): C 177.120 177.120 175.988 1.132 RESID 56 (A): CA 53.051 53.051 52.769 0.282 RESID 56 (A): CB 18.051 18.051 19.017 -0.966 RESID 56 (A): H 8.977 8.977 7.718 1.259 RESID 57 (R): N 122.118 122.118 125.709 -3.591 RESID 57 (R): HA 4.751 4.751 4.645 0.106 RESID 57 (R): C 177.231 177.231 176.065 1.166 RESID 57 (R): CA 53.236 53.236 57.279 -4.043 RESID 57 (R): CB 33.526 33.526 31.720 1.806 RESID 57 (R): H 9.709 9.709 9.128 0.581 RESID 59 (G): C 174.202 174.202 174.822 -0.620 RESID 59 (G): CA 45.899 45.899 45.242 0.657 RESID 60 (D): N 116.489 116.489 120.073 -3.584 RESID 60 (D): HA 4.671 4.671 4.619 0.052 RESID 60 (D): C 176.692 176.692 175.263 1.429 RESID 60 (D): CA 54.854 54.854 54.969 -0.115 RESID 60 (D): CB 41.130 41.130 40.691 0.439 RESID 60 (D): H 8.300 8.300 8.106 0.194 RESID 61 (A): N 122.793 122.793 122.055 0.738 RESID 61 (A): HA 4.105 4.105 4.660 -0.555 RESID 61 (A): C 176.581 176.581 176.673 -0.092 RESID 61 (A): CA 52.732 52.732 52.124 0.608 RESID 61 (A): CB 19.806 19.806 19.794 0.012 RESID 61 (A): H 7.551 7.551 7.167 0.384 RESID 62 (G): N 108.029 108.029 111.865 -3.836 RESID 62 (G): C 171.274 171.274 172.474 -1.200 RESID 62 (G): CA 44.826 44.826 45.437 -0.611 RESID 62 (G): H 8.720 8.720 8.626 0.094 RESID 63 (E): N 122.343 122.343 120.829 1.514 RESID 63 (E): HA 5.134 5.134 5.133 0.001 RESID 63 (E): C 175.900 175.900 175.716 0.184 RESID 63 (E): CA 55.309 55.309 55.598 -0.289 RESID 63 (E): CB 31.183 31.183 30.870 0.313 RESID 63 (E): H 9.038 9.038 8.702 0.336 RESID 64 (Y): N 128.776 128.776 123.687 5.089 RESID 64 (Y): HA 5.769 5.769 5.633 0.136 RESID 64 (Y): C 174.157 174.157 175.929 -1.772 RESID 64 (Y): CA 56.596 56.596 56.769 -0.173 RESID 64 (Y): CB 40.857 40.857 40.075 0.782 RESID 64 (Y): H 9.984 9.984 9.057 0.927 RESID 65 (L): N 125.560 125.560 127.019 -1.459 RESID 65 (L): HA 5.360 5.360 5.064 0.295 RESID 65 (L): C 174.617 174.617 175.922 -1.305 RESID 65 (L): CA 53.294 53.294 53.814 -0.520 RESID 65 (L): CB 46.296 46.296 43.034 3.262 RESID 65 (L): H 9.385 9.385 9.129 0.256 RESID 66 (C): N 127.135 127.135 129.328 -2.193 RESID 66 (C): HA 3.994 3.994 4.020 -0.026 RESID 66 (C): C 172.383 172.383 173.523 -1.140 RESID 66 (C): CA 57.828 57.828 57.813 0.015 RESID 66 (C): CB 26.535 26.535 26.916 -0.381 RESID 66 (C): H 9.102 9.102 9.044 0.058 RESID 67 (D): N 129.420 129.420 129.680 -0.260 RESID 67 (D): HA 4.953 4.953 4.886 0.067 RESID 67 (D): C 173.128 173.128 175.065 -1.937 RESID 67 (D): CA 53.459 53.459 52.872 0.587 RESID 67 (D): CB 44.249 44.249 42.471 1.778 RESID 67 (D): H 9.296 9.296 8.696 0.600 RESID 68 (A): N 129.162 129.162 129.457 -0.295 RESID 68 (A): HA 5.054 5.054 4.587 0.467 RESID 68 (A): C 175.108 175.108 177.143 -2.035 RESID 68 (A): CA 49.404 49.404 50.190 -0.786 RESID 68 (A): CB 21.402 21.402 18.329 3.073 RESID 68 (A): H 8.179 8.179 8.049 0.130 RESID 69 (P): HA 4.165 4.165 4.204 -0.039 RESID 69 (P): C 177.840 177.840 176.680 1.160 RESID 69 (P): CA 65.906 65.906 65.355 0.551 RESID 69 (P): CB 31.744 31.744 31.890 -0.146 RESID 70 (Q): N 113.851 113.851 115.847 -1.996 RESID 70 (Q): HA 4.363 4.363 4.469 -0.106 RESID 70 (Q): C 174.744 174.744 174.107 0.637 RESID 70 (Q): CA 55.239 55.239 55.118 0.121 RESID 70 (Q): CB 29.355 29.355 28.859 0.496 RESID 70 (Q): H 9.053 9.053 8.158 0.895 RESID 71 (D): N 118.081 118.081 119.325 -1.244 RESID 71 (D): HA 4.824 4.824 4.692 0.132 RESID 71 (D): C 173.017 173.017 173.489 -0.472 RESID 71 (D): CA 53.992 53.992 54.837 -0.845 RESID 71 (D): CB 44.449 44.449 43.495 0.954 RESID 71 (D): H 7.336 7.336 7.669 -0.333 RESID 72 (S): N 114.356 114.356 114.807 -0.451 RESID 72 (S): HA 5.209 5.209 5.091 0.118 RESID 72 (S): C 174.189 174.189 173.568 0.621 RESID 72 (S): CA 57.604 57.604 57.483 0.121 RESID 72 (S): CB 64.697 64.697 66.057 -1.360 RESID 72 (S): H 8.161 8.161 8.206 -0.045 RESID 73 (R): N 122.793 122.793 124.560 -1.767 RESID 73 (R): HA 4.696 4.696 4.717 -0.021 RESID 73 (R): C 173.460 173.460 174.801 -1.341 RESID 73 (R): CA 53.404 53.404 53.697 -0.293 RESID 73 (R): CB 33.600 33.600 31.843 1.757 RESID 73 (R): H 8.592 8.592 8.594 -0.002 RESID 74 (I): N 122.343 122.343 124.793 -2.450 RESID 74 (I): HA 5.154 5.154 4.282 0.872 RESID 74 (I): C 175.266 175.266 175.870 -0.604 RESID 74 (I): CA 59.620 59.620 60.957 -1.337 RESID 74 (I): CB 40.889 40.889 38.042 2.847 RESID 74 (I): H 8.262 8.262 8.091 0.171 RESID 75 (F): N 126.428 126.428 128.650 -2.222 RESID 75 (F): HA 5.524 5.524 5.286 0.238 RESID 75 (F): C 174.680 174.680 176.135 -1.455 RESID 75 (F): CA 55.570 55.570 56.533 -0.963 RESID 75 (F): CB 42.186 42.186 39.803 2.382 RESID 75 (F): H 9.932 9.932 9.121 0.811 RESID 76 (L): N 126.068 126.068 126.871 -0.803 RESID 76 (L): HA 5.124 5.124 4.532 0.592 RESID 76 (L): C 176.138 176.138 176.041 0.097 RESID 76 (L): CA 53.799 53.799 55.090 -1.291 RESID 76 (L): CB 41.851 41.851 40.881 0.970 RESID 76 (L): H 9.091 9.091 8.583 0.508 RESID 77 (V): N 129.130 129.130 126.687 2.443 RESID 77 (V): HA 5.109 5.109 5.184 -0.075 RESID 77 (V): C 176.597 176.597 175.530 1.067 RESID 77 (V): CA 61.384 61.384 60.437 0.947 RESID 77 (V): CB 33.846 33.846 32.281 1.565 RESID 77 (V): H 9.408 9.408 8.228 1.180 RESID 78 (S): N 124.016 124.016 123.051 0.965 RESID 78 (S): HA 4.908 4.908 4.829 0.079 RESID 78 (S): C 172.431 172.431 174.147 -1.716 RESID 78 (S): CA 56.344 56.344 56.619 -0.275 RESID 78 (S): CB 65.164 65.164 63.908 1.256 RESID 78 (S): H 9.125 9.125 8.217 0.908 RESID 79 (V): N 124.402 124.402 127.763 -3.361 RESID 79 (V): HA 4.535 4.535 4.391 0.144 RESID 79 (V): C 174.744 174.744 175.773 -1.029 RESID 79 (V): CA 61.028 61.028 62.737 -1.709 RESID 79 (V): CB 32.741 32.741 31.045 1.696 RESID 79 (V): H 8.638 8.638 8.873 -0.235 RESID 80 (E): N 124.145 124.145 126.302 -2.157 RESID 80 (E): HA 4.561 4.561 4.619 -0.058 RESID 80 (E): C 174.839 174.839 174.676 0.163 RESID 80 (E): CA 54.664 54.664 54.393 0.271 RESID 80 (E): CB 32.237 32.237 32.626 -0.389 RESID 80 (E): H 8.281 8.281 8.682 -0.401 RESID 81 (E): N 123.244 123.244 119.003 4.241 RESID 81 (E): HA 4.439 4.439 4.121 0.318 RESID 81 (E): C 173.841 173.841 174.475 -0.634 RESID 81 (E): CA 54.611 54.611 55.663 -1.052 RESID 81 (E): CB 29.046 29.046 29.290 -0.244 RESID 81 (E): H 8.656 8.656 8.662 -0.006 N HA C CA CB H RESID 3 (R): 0.173 0.295 0.660 0.453 -0.982 0.542 RESID 4 (V): -0.288 -0.100 -0.938 0.554 0.638 0.422 RESID 5 (R): 1.057 0.196 0.435 -0.853 -1.292 0.045 RESID 6 (S): -1.008 -0.088 0.270 -0.544 -1.897 0.283 RESID 7 (T): 3.549 -0.445 -0.801 0.871 0.289 -0.188 RESID 8 (P): ----- -0.339 0.449 0.462 -0.202 ----- RESID 9 (G): 0.361 ----- 0.313 0.207 ----- 1.232 RESID 10 (G): -0.651 ----- -0.386 -0.229 ----- 0.408 RESID 11 (D): 0.661 0.452 1.721 0.579 -2.710 0.383 RESID 12 (L): 4.935 -0.187 -0.405 -0.144 -0.882 0.562 RESID 13 (E): 0.625 0.119 -1.408 -0.159 0.378 0.045 RESID 14 (L): -2.093 -0.448 -1.213 -0.937 -1.653 0.463 RESID 15 (V): -3.807 0.125 -0.600 0.130 1.151 -0.360 RESID 16 (V): 1.172 -0.281 -2.112 -0.245 2.078 1.003 RESID 17 (H): 5.055 0.172 0.742 0.561 0.608 -0.006 RESID 18 (L): 5.365 0.029 -0.016 -0.957 0.920 1.150 RESID 19 (S): -0.235 -0.241 -0.208 1.034 0.078 0.904 RESID 20 (G): -2.936 ----- -0.971 0.683 ----- -0.396 RESID 21 (P): ----- -0.003 0.299 -0.096 0.662 ----- RESID 22 (G): -5.903 ----- -0.233 0.663 ----- 0.223 RESID 23 (G): 2.372 ----- -2.264 -0.202 ----- -0.130 RESID 24 (P): ----- 0.012 0.080 -0.430 1.349 ----- RESID 25 (V): -2.095 0.433 -0.318 -0.784 1.429 0.291 RESID 26 (R): -0.074 0.112 -1.978 0.246 2.425 0.586 RESID 27 (W): -2.395 0.984 0.217 -0.688 1.795 0.240 RESID 28 (Y): -5.343 0.476 0.623 -1.085 1.935 0.790 RESID 29 (K): -1.954 -0.180 -0.221 0.869 0.749 0.269 RESID 30 (D): 4.423 0.180 0.451 -0.036 0.249 1.323 RESID 31 (G): -1.546 ----- 0.273 -0.026 ----- 0.341 RESID 32 (E): 0.388 -0.169 0.360 -0.333 -1.017 0.057 RESID 33 (R): 4.023 -0.734 0.886 0.601 -0.767 0.185 RESID 34 (L): 5.447 0.006 -0.316 -0.341 1.291 0.489 RESID 35 (A): 1.304 -0.191 -0.616 -0.388 0.278 -0.336 RESID 36 (S): -0.724 -0.248 -0.528 -0.676 -0.126 -0.133 RESID 37 (Q): 1.008 -0.061 -1.392 1.468 -0.321 0.476 RESID 39 (R): ----- -0.143 -0.213 0.768 -0.582 ----- RESID 40 (V): -0.132 0.008 0.433 0.522 0.755 0.028 RESID 41 (Q): 1.045 0.036 -0.592 -1.538 1.835 0.636 RESID 42 (L): -3.693 -0.149 -0.046 -0.289 -0.495 -0.356 RESID 43 (E): -1.478 0.297 0.219 -0.941 3.729 1.053 RESID 44 (Q): 2.428 0.146 -0.125 -0.021 0.911 0.339 RESID 45 (A): 1.387 -0.008 0.531 -0.268 -2.147 -0.078 RESID 46 (G): ----- ----- ----- 1.896 ----- ----- RESID 47 (A): ----- 0.378 -0.319 -0.421 1.192 ----- RESID 48 (R): -5.364 0.227 -0.812 -0.124 1.318 -0.048 RESID 49 (Q): -0.065 0.075 -0.462 -0.657 -1.263 0.964 RESID 50 (V): -3.693 0.288 -0.192 -0.497 2.859 -0.067 RESID 51 (L): 0.244 -0.194 0.070 0.946 -0.558 0.362 RESID 52 (R): -1.589 0.383 0.193 -0.114 1.452 0.468 RESID 53 (V): -2.441 0.073 -0.215 -0.478 2.334 0.422 RESID 54 (Q): -2.644 0.188 -0.108 -1.200 0.459 0.126 RESID 55 (G): 0.674 ----- 0.912 2.245 ----- 0.070 RESID 56 (A): 1.368 -0.185 1.132 0.282 -0.966 1.259 RESID 57 (R): -3.591 0.106 1.166 -4.043 1.806 0.581 RESID 59 (G): ----- ----- -0.620 0.657 ----- ----- RESID 60 (D): -3.584 0.052 1.429 -0.115 0.439 0.194 RESID 61 (A): 0.738 -0.555 -0.092 0.608 0.012 0.384 RESID 62 (G): -3.836 ----- -1.200 -0.611 ----- 0.094 RESID 63 (E): 1.514 0.001 0.184 -0.289 0.313 0.336 RESID 64 (Y): 5.089 0.136 -1.772 -0.173 0.782 0.927 RESID 65 (L): -1.459 0.295 -1.305 -0.520 3.262 0.256 RESID 66 (C): -2.193 -0.026 -1.140 0.015 -0.381 0.058 RESID 67 (D): -0.260 0.067 -1.937 0.587 1.778 0.600 RESID 68 (A): -0.295 0.467 -2.035 -0.786 3.073 0.130 RESID 69 (P): ----- -0.039 1.160 0.551 -0.146 ----- RESID 70 (Q): -1.996 -0.106 0.637 0.121 0.496 0.895 RESID 71 (D): -1.244 0.132 -0.472 -0.845 0.954 -0.333 RESID 72 (S): -0.451 0.118 0.621 0.121 -1.360 -0.045 RESID 73 (R): -1.767 -0.021 -1.341 -0.293 1.757 -0.002 RESID 74 (I): -2.450 0.872 -0.604 -1.337 2.847 0.171 RESID 75 (F): -2.222 0.238 -1.455 -0.963 2.382 0.811 RESID 76 (L): -0.803 0.592 0.097 -1.291 0.970 0.508 RESID 77 (V): 2.443 -0.075 1.067 0.947 1.565 1.180 RESID 78 (S): 0.965 0.079 -1.716 -0.275 1.256 0.908 RESID 79 (V): -3.361 0.144 -1.029 -1.709 1.696 -0.235 RESID 80 (E): -2.157 -0.058 0.163 0.271 -0.389 -0.401 RESID 81 (E): 4.241 0.318 -0.634 -1.052 -0.244 -0.006 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 70 Average Difference: 0.241 +/- 2.705 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 87 Average Difference: -0.065 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 77 Average Difference: 0.265 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 0.875 ppm Count: 78 Average Difference: 0.131 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.510 ppm Count: 68 Average Difference: -0.632 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 70 Average Difference: -0.334 +/- 0.441 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 117.252 4.030 RESID 2 (T): HA 4.463 4.463 4.110 0.353 RESID 2 (T): C 173.255 173.255 173.907 -0.652 RESID 2 (T): CA 62.056 62.056 62.457 -0.401 RESID 2 (T): CB 70.955 70.955 67.726 3.229 RESID 2 (T): H 8.319 8.319 8.431 -0.112 RESID 3 (R): N 127.535 127.535 127.392 0.143 RESID 3 (R): HA 5.083 5.083 4.946 0.137 RESID 3 (R): C 175.694 175.694 175.344 0.350 RESID 3 (R): CA 55.236 55.236 55.293 -0.057 RESID 3 (R): CB 30.776 30.776 31.381 -0.605 RESID 3 (R): H 8.958 8.958 8.319 0.639 RESID 4 (V): N 125.495 125.495 126.685 -1.190 RESID 4 (V): HA 4.332 4.332 4.438 -0.106 RESID 4 (V): C 173.365 173.365 174.900 -1.535 RESID 4 (V): CA 61.473 61.473 60.955 0.518 RESID 4 (V): CB 35.854 35.854 34.570 1.284 RESID 4 (V): H 8.812 8.812 8.276 0.536 RESID 5 (R): N 127.554 127.554 126.545 1.009 RESID 5 (R): HA 5.175 5.175 4.807 0.368 RESID 5 (R): C 175.694 175.694 175.519 0.175 RESID 5 (R): CA 54.373 54.373 55.522 -1.149 RESID 5 (R): CB 31.679 31.679 31.013 0.666 RESID 5 (R): H 8.712 8.712 8.662 0.050 RESID 6 (S): N 120.281 120.281 119.162 1.119 RESID 6 (S): HA 4.762 4.762 4.776 -0.014 RESID 6 (S): C 173.555 173.555 173.753 -0.198 RESID 6 (S): CA 56.428 56.428 56.337 0.091 RESID 6 (S): CB 65.450 65.450 64.860 0.590 RESID 6 (S): H 8.669 8.669 8.280 0.389 RESID 7 (T): N 117.885 117.885 115.632 2.253 RESID 7 (T): HA 4.847 4.847 5.176 -0.329 RESID 7 (T): C 172.748 172.748 173.525 -0.777 RESID 7 (T): CA 59.436 59.436 58.886 0.550 RESID 7 (T): CB 69.938 69.938 69.318 0.620 RESID 7 (T): H 8.362 8.362 8.509 -0.147 RESID 8 (P): HA 4.060 4.060 4.179 -0.119 RESID 8 (P): C 177.966 177.966 177.649 0.317 RESID 8 (P): CA 63.484 63.484 63.713 -0.229 RESID 8 (P): CB 30.986 30.986 30.331 0.655 RESID 9 (G): N 114.800 114.800 114.563 0.237 RESID 9 (G): C 174.870 174.870 174.416 0.454 RESID 9 (G): CA 45.147 45.147 44.853 0.294 RESID 9 (G): H 9.824 9.824 8.454 1.370 RESID 10 (G): N 109.721 109.721 108.538 1.183 RESID 10 (G): C 171.924 171.924 172.174 -0.250 RESID 10 (G): CA 43.913 43.913 43.342 0.571 RESID 10 (G): H 8.172 8.172 7.830 0.342 RESID 11 (D): N 119.275 119.275 118.800 0.475 RESID 11 (D): HA 5.316 5.316 4.978 0.338 RESID 11 (D): C 176.185 176.185 175.514 0.671 RESID 11 (D): CA 53.404 53.404 52.666 0.738 RESID 11 (D): CB 41.309 41.309 41.651 -0.342 RESID 11 (D): H 8.442 8.442 8.250 0.192 RESID 12 (L): N 125.431 125.431 122.926 2.505 RESID 12 (L): HA 4.426 4.426 4.406 0.020 RESID 12 (L): C 174.934 174.934 175.562 -0.628 RESID 12 (L): CA 53.697 53.697 54.788 -1.091 RESID 12 (L): CB 44.170 44.170 43.928 0.242 RESID 12 (L): H 8.889 8.889 8.338 0.551 RESID 13 (E): N 126.203 126.203 125.056 1.147 RESID 13 (E): HA 4.901 4.901 4.660 0.241 RESID 13 (E): C 173.555 173.555 174.978 -1.423 RESID 13 (E): CA 55.168 55.168 55.194 -0.027 RESID 13 (E): CB 32.489 32.489 32.175 0.314 RESID 13 (E): H 8.469 8.469 8.322 0.147 RESID 14 (L): N 127.480 127.480 129.538 -2.058 RESID 14 (L): HA 4.222 4.222 4.584 -0.362 RESID 14 (L): C 174.221 174.221 175.537 -1.316 RESID 14 (L): CA 52.900 52.900 53.821 -0.921 RESID 14 (L): CB 40.861 40.861 42.272 -1.411 RESID 14 (L): H 9.082 9.082 8.590 0.492 RESID 15 (V): N 122.038 122.038 126.327 -4.289 RESID 15 (V): HA 4.761 4.761 4.533 0.228 RESID 15 (V): C 175.330 175.330 175.775 -0.445 RESID 15 (V): CA 61.468 61.468 61.948 -0.480 RESID 15 (V): CB 33.749 33.749 32.131 1.618 RESID 15 (V): H 8.105 8.105 8.397 -0.292 RESID 16 (V): N 127.741 127.741 127.510 0.231 RESID 16 (V): HA 4.285 4.285 4.548 -0.263 RESID 16 (V): C 173.555 173.555 174.862 -1.307 RESID 16 (V): CA 61.020 61.020 61.097 -0.077 RESID 16 (V): CB 35.604 35.604 33.498 2.106 RESID 16 (V): H 9.335 9.335 8.814 0.521 RESID 17 (H): N 126.695 126.695 123.215 3.480 RESID 17 (H): HA 5.023 5.023 5.161 -0.138 RESID 17 (H): C 175.710 175.710 175.225 0.485 RESID 17 (H): CA 55.225 55.225 54.696 0.529 RESID 17 (H): CB 30.418 30.418 29.534 0.884 RESID 17 (H): H 8.710 8.710 8.639 0.071 RESID 18 (L): N 124.981 124.981 119.217 5.764 RESID 18 (L): HA 4.311 4.311 4.388 -0.077 RESID 18 (L): C 177.357 177.357 177.861 -0.504 RESID 18 (L): CA 54.162 54.162 55.128 -0.966 RESID 18 (L): CB 43.005 43.005 41.644 1.361 RESID 18 (L): H 8.941 8.941 7.908 1.033 RESID 19 (S): N 116.428 116.428 117.656 -1.228 RESID 19 (S): HA 4.280 4.280 4.486 -0.206 RESID 19 (S): C 174.348 174.348 174.110 0.238 RESID 19 (S): CA 59.696 59.696 58.729 0.967 RESID 19 (S): CB 63.364 63.364 62.181 1.183 RESID 19 (S): H 9.513 9.513 8.824 0.689 RESID 20 (G): N 107.975 107.975 110.311 -2.336 RESID 20 (G): C 171.306 171.306 172.307 -1.001 RESID 20 (G): CA 44.193 44.193 42.969 1.224 RESID 20 (G): H 7.532 7.532 7.588 -0.056 RESID 21 (P): HA 4.363 4.363 4.611 -0.248 RESID 21 (P): C 177.141 177.141 178.035 -0.894 RESID 21 (P): CA 63.096 63.096 62.814 0.282 RESID 21 (P): CB 32.105 32.105 32.742 -0.637 RESID 22 (G): N 107.827 107.827 111.346 -3.519 RESID 22 (G): C 173.270 173.270 175.116 -1.846 RESID 22 (G): CA 45.013 45.013 45.429 -0.416 RESID 22 (G): H 8.264 8.264 8.678 -0.414 RESID 23 (G): N 108.700 108.700 110.420 -1.720 RESID 23 (G): C 170.292 170.292 172.644 -2.352 RESID 23 (G): CA 43.573 43.573 44.749 -1.176 RESID 23 (G): H 7.797 7.797 7.895 -0.098 RESID 24 (P): HA 4.574 4.574 4.712 -0.138 RESID 24 (P): C 175.331 175.331 176.121 -0.790 RESID 24 (P): CA 62.105 62.105 62.483 -0.378 RESID 24 (P): CB 34.842 34.842 33.014 1.827 RESID 25 (V): N 121.565 121.565 120.147 1.418 RESID 25 (V): HA 4.662 4.662 4.094 0.568 RESID 25 (V): C 175.742 175.742 175.718 0.024 RESID 25 (V): CA 61.384 61.384 61.778 -0.394 RESID 25 (V): CB 32.971 32.971 32.411 0.560 RESID 25 (V): H 8.579 8.579 8.335 0.244 RESID 26 (R): N 127.876 127.876 127.270 0.606 RESID 26 (R): HA 4.582 4.582 4.518 0.064 RESID 26 (R): C 173.144 173.144 174.943 -1.799 RESID 26 (R): CA 54.861 54.861 54.869 -0.008 RESID 26 (R): CB 34.589 34.589 31.914 2.675 RESID 26 (R): H 8.856 8.856 8.488 0.368 RESID 27 (W): N 121.571 121.571 124.615 -3.044 RESID 27 (W): HA 5.986 5.986 4.996 0.990 RESID 27 (W): C 175.932 175.932 175.905 0.027 RESID 27 (W): CA 55.504 55.504 56.375 -0.871 RESID 27 (W): CB 32.584 32.584 30.458 2.126 RESID 27 (W): H 8.858 8.858 8.673 0.185 RESID 28 (Y): N 118.451 118.451 125.015 -6.564 RESID 28 (Y): HA 5.332 5.332 4.945 0.387 RESID 28 (Y): C 175.108 175.108 174.583 0.525 RESID 28 (Y): CA 55.924 55.924 56.695 -0.771 RESID 28 (Y): CB 43.194 43.194 41.424 1.770 RESID 28 (Y): H 9.605 9.605 9.048 0.557 RESID 29 (K): N 120.638 120.638 121.753 -1.115 RESID 29 (K): HA 4.790 4.790 4.759 0.031 RESID 29 (K): C 176.565 176.565 176.848 -0.283 RESID 29 (K): CA 54.496 54.496 54.489 0.007 RESID 29 (K): CB 35.345 35.345 33.815 1.530 RESID 29 (K): H 9.055 9.055 8.539 0.516 RESID 30 (D): N 131.009 131.009 127.012 3.997 RESID 30 (D): HA 4.446 4.446 4.245 0.201 RESID 30 (D): C 176.344 176.344 175.809 0.535 RESID 30 (D): CA 55.846 55.846 55.890 -0.044 RESID 30 (D): CB 40.289 40.289 40.613 -0.324 RESID 30 (D): H 10.006 10.006 9.127 0.879 RESID 31 (G): N 102.658 102.658 103.210 -0.552 RESID 31 (G): C 173.809 173.809 173.354 0.455 RESID 31 (G): CA 45.127 45.127 45.041 0.086 RESID 31 (G): H 8.903 8.903 8.207 0.696 RESID 32 (E): N 121.796 121.796 120.234 1.562 RESID 32 (E): HA 4.742 4.742 4.784 -0.042 RESID 32 (E): C 175.789 175.789 175.131 0.658 RESID 32 (E): CA 54.496 54.496 54.741 -0.245 RESID 32 (E): CB 31.161 31.161 32.098 -0.937 RESID 32 (E): H 8.152 8.152 7.961 0.191 RESID 33 (R): N 126.589 126.589 124.096 2.493 RESID 33 (R): HA 3.927 3.927 4.516 -0.589 RESID 33 (R): C 176.296 176.296 175.381 0.915 RESID 33 (R): CA 56.344 56.344 56.877 -0.533 RESID 33 (R): CB 29.803 29.803 30.274 -0.471 RESID 33 (R): H 8.928 8.928 8.858 0.070 RESID 34 (L): N 127.490 127.490 123.232 4.258 RESID 34 (L): HA 4.597 4.597 4.516 0.081 RESID 34 (L): C 175.361 175.361 175.923 -0.562 RESID 34 (L): CA 53.656 53.656 54.015 -0.359 RESID 34 (L): CB 44.501 44.501 42.897 1.604 RESID 34 (L): H 8.668 8.668 7.844 0.824 RESID 35 (A): N 124.016 124.016 123.069 0.947 RESID 35 (A): HA 4.549 4.549 4.552 -0.003 RESID 35 (A): C 175.757 175.757 176.743 -0.986 RESID 35 (A): CA 50.039 50.039 50.442 -0.403 RESID 35 (A): CB 21.822 21.822 20.783 1.039 RESID 35 (A): H 8.177 8.177 8.116 0.061 RESID 36 (S): N 114.574 114.574 117.553 -2.979 RESID 36 (S): HA 4.440 4.440 4.418 0.022 RESID 36 (S): C 174.005 174.005 174.556 -0.551 RESID 36 (S): CA 57.610 57.610 58.636 -1.026 RESID 36 (S): CB 62.056 62.056 62.648 -0.592 RESID 36 (S): H 8.444 8.444 8.686 -0.242 RESID 37 (Q): N 126.057 126.057 126.538 -0.481 RESID 37 (Q): HA 4.452 4.452 4.471 -0.019 RESID 37 (Q): C 175.599 175.599 176.301 -0.702 RESID 37 (Q): CA 55.433 55.433 54.995 0.438 RESID 37 (Q): CB 29.970 29.970 30.218 -0.248 RESID 37 (Q): H 8.477 8.477 7.927 0.550 RESID 39 (R): HA 4.228 4.228 4.159 0.069 RESID 39 (R): C 174.776 174.776 176.905 -2.129 RESID 39 (R): CA 57.143 57.143 57.285 -0.142 RESID 39 (R): CB 30.504 30.504 30.609 -0.105 RESID 40 (V): N 119.931 119.931 122.054 -2.123 RESID 40 (V): HA 4.602 4.602 4.759 -0.157 RESID 40 (V): C 174.854 174.854 174.681 0.173 RESID 40 (V): CA 61.663 61.663 62.420 -0.757 RESID 40 (V): CB 32.800 32.800 32.020 0.780 RESID 40 (V): H 7.662 7.662 7.517 0.145 RESID 41 (Q): N 125.689 125.689 127.342 -1.653 RESID 41 (Q): HA 4.531 4.531 4.665 -0.134 RESID 41 (Q): C 173.952 173.952 174.220 -0.268 RESID 41 (Q): CA 53.656 53.656 54.149 -0.493 RESID 41 (Q): CB 31.817 31.817 31.779 0.038 RESID 41 (Q): H 8.937 8.937 8.400 0.537 RESID 42 (L): N 123.562 123.562 126.880 -3.318 RESID 42 (L): HA 4.984 4.984 4.862 0.122 RESID 42 (L): C 176.565 176.565 176.094 0.471 RESID 42 (L): CA 52.931 52.931 53.507 -0.576 RESID 42 (L): CB 42.474 42.474 42.392 0.081 RESID 42 (L): H 8.231 8.231 8.594 -0.363 RESID 43 (E): N 124.016 124.016 126.159 -2.143 RESID 43 (E): HA 4.656 4.656 4.500 0.156 RESID 43 (E): C 175.346 175.346 174.804 0.542 RESID 43 (E): CA 54.723 54.723 54.885 -0.162 RESID 43 (E): CB 32.841 32.841 31.750 1.091 RESID 43 (E): H 9.309 9.309 8.361 0.948 RESID 44 (Q): N 125.220 125.220 124.340 0.880 RESID 44 (Q): HA 4.928 4.928 4.871 0.057 RESID 44 (Q): C 174.332 174.332 174.680 -0.348 RESID 44 (Q): CA 54.832 54.832 54.757 0.075 RESID 44 (Q): CB 30.726 30.726 29.525 1.201 RESID 44 (Q): H 8.825 8.825 8.903 -0.078 RESID 45 (A): N 129.999 129.999 126.448 3.551 RESID 45 (A): HA 4.672 4.672 4.509 0.163 RESID 45 (A): C 177.056 177.056 176.747 0.309 RESID 45 (A): CA 50.716 50.716 51.798 -1.082 RESID 45 (A): CB 18.798 18.798 20.112 -1.314 RESID 45 (A): H 8.636 8.636 8.504 0.132 RESID 46 (G): CA 46.885 46.885 45.299 1.586 RESID 47 (A): HA 4.183 4.183 4.305 -0.122 RESID 47 (A): C 176.586 176.586 177.502 -0.916 RESID 47 (A): CA 53.068 53.068 53.378 -0.310 RESID 47 (A): CB 18.714 18.714 19.460 -0.746 RESID 48 (R): N 119.282 119.282 119.975 -0.693 RESID 48 (R): HA 4.635 4.635 5.041 -0.406 RESID 48 (R): C 174.348 174.348 174.969 -0.621 RESID 48 (R): CA 55.672 55.672 55.219 0.453 RESID 48 (R): CB 31.413 31.413 30.977 0.436 RESID 48 (R): H 7.725 7.725 8.089 -0.364 RESID 49 (Q): N 125.499 125.499 125.286 0.213 RESID 49 (Q): HA 4.961 4.961 5.254 -0.293 RESID 49 (Q): C 174.427 174.427 174.739 -0.312 RESID 49 (Q): CA 53.404 53.404 54.040 -0.636 RESID 49 (Q): CB 30.133 30.133 32.744 -2.611 RESID 49 (Q): H 9.086 9.086 7.966 1.120 RESID 50 (V): N 121.957 121.957 123.413 -1.456 RESID 50 (V): HA 5.185 5.185 4.958 0.227 RESID 50 (V): C 173.714 173.714 173.763 -0.049 RESID 50 (V): CA 60.314 60.314 60.811 -0.497 RESID 50 (V): CB 36.154 36.154 34.011 2.143 RESID 50 (V): H 8.687 8.687 8.960 -0.273 RESID 51 (L): N 129.580 129.580 129.434 0.146 RESID 51 (L): HA 4.389 4.389 4.907 -0.518 RESID 51 (L): C 174.427 174.427 174.685 -0.258 RESID 51 (L): CA 53.536 53.536 52.262 1.274 RESID 51 (L): CB 42.056 42.056 42.745 -0.689 RESID 51 (L): H 8.380 8.380 7.800 0.580 RESID 52 (R): N 125.706 125.706 127.279 -1.573 RESID 52 (R): HA 5.255 5.255 4.830 0.425 RESID 52 (R): C 174.981 174.981 174.865 0.116 RESID 52 (R): CA 53.992 53.992 54.737 -0.745 RESID 52 (R): CB 33.497 33.497 32.550 0.947 RESID 52 (R): H 8.956 8.956 8.475 0.481 RESID 53 (V): N 123.212 123.212 123.943 -0.731 RESID 53 (V): HA 4.619 4.619 4.396 0.223 RESID 53 (V): C 175.124 175.124 174.510 0.614 RESID 53 (V): CA 61.092 61.092 61.274 -0.182 RESID 53 (V): CB 34.527 34.527 32.920 1.607 RESID 53 (V): H 8.511 8.511 8.113 0.398 RESID 54 (Q): N 126.653 126.653 128.539 -1.886 RESID 54 (Q): HA 4.518 4.518 4.133 0.385 RESID 54 (Q): C 176.296 176.296 176.382 -0.086 RESID 54 (Q): CA 55.022 55.022 56.406 -1.383 RESID 54 (Q): CB 29.749 29.749 29.322 0.427 RESID 54 (Q): H 8.509 8.509 8.188 0.320 RESID 55 (G): N 114.559 114.559 112.741 1.818 RESID 55 (G): C 174.585 174.585 173.880 0.705 RESID 55 (G): CA 47.319 47.319 44.793 2.526 RESID 55 (G): H 8.420 8.420 8.178 0.242 RESID 56 (A): N 122.793 122.793 122.802 -0.009 RESID 56 (A): HA 4.088 4.088 4.182 -0.094 RESID 56 (A): C 177.120 177.120 176.044 1.076 RESID 56 (A): CA 53.051 53.051 52.873 0.178 RESID 56 (A): CB 18.051 18.051 18.584 -0.533 RESID 56 (A): H 8.977 8.977 8.037 0.940 RESID 57 (R): N 122.118 122.118 123.753 -1.635 RESID 57 (R): HA 4.751 4.751 4.331 0.420 RESID 57 (R): C 177.231 177.231 176.898 0.333 RESID 57 (R): CA 53.236 53.236 56.858 -3.622 RESID 57 (R): CB 33.526 33.526 30.838 2.688 RESID 57 (R): H 9.709 9.709 8.205 1.504 RESID 59 (G): C 174.202 174.202 172.308 1.894 RESID 59 (G): CA 45.899 45.899 44.978 0.921 RESID 60 (D): N 116.489 116.489 121.447 -4.958 RESID 60 (D): HA 4.671 4.671 4.883 -0.212 RESID 60 (D): C 176.692 176.692 174.128 2.564 RESID 60 (D): CA 54.854 54.854 54.094 0.760 RESID 60 (D): CB 41.130 41.130 41.520 -0.390 RESID 60 (D): H 8.300 8.300 8.150 0.150 RESID 61 (A): N 122.793 122.793 123.924 -1.131 RESID 61 (A): HA 4.105 4.105 4.573 -0.468 RESID 61 (A): C 176.581 176.581 176.045 0.536 RESID 61 (A): CA 52.732 52.732 52.366 0.366 RESID 61 (A): CB 19.806 19.806 20.071 -0.265 RESID 61 (A): H 7.551 7.551 8.205 -0.654 RESID 62 (G): N 108.029 108.029 108.258 -0.229 RESID 62 (G): C 171.274 171.274 173.090 -1.816 RESID 62 (G): CA 44.826 44.826 45.204 -0.378 RESID 62 (G): H 8.720 8.720 7.921 0.799 RESID 63 (E): N 122.343 122.343 121.701 0.642 RESID 63 (E): HA 5.134 5.134 5.129 0.005 RESID 63 (E): C 175.900 175.900 175.637 0.263 RESID 63 (E): CA 55.309 55.309 55.946 -0.637 RESID 63 (E): CB 31.183 31.183 30.838 0.345 RESID 63 (E): H 9.038 9.038 8.275 0.763 RESID 64 (Y): N 128.776 128.776 123.678 5.098 RESID 64 (Y): HA 5.769 5.769 5.164 0.605 RESID 64 (Y): C 174.157 174.157 175.571 -1.414 RESID 64 (Y): CA 56.596 56.596 57.034 -0.438 RESID 64 (Y): CB 40.857 40.857 39.912 0.945 RESID 64 (Y): H 9.984 9.984 9.170 0.814 RESID 65 (L): N 125.560 125.560 127.096 -1.536 RESID 65 (L): HA 5.360 5.360 5.072 0.288 RESID 65 (L): C 174.617 174.617 175.739 -1.122 RESID 65 (L): CA 53.294 53.294 53.761 -0.467 RESID 65 (L): CB 46.296 46.296 43.133 3.163 RESID 65 (L): H 9.385 9.385 9.077 0.308 RESID 66 (C): N 127.135 127.135 128.923 -1.788 RESID 66 (C): HA 3.994 3.994 3.725 0.269 RESID 66 (C): C 172.383 172.383 173.471 -1.088 RESID 66 (C): CA 57.828 57.828 57.594 0.234 RESID 66 (C): CB 26.535 26.535 26.467 0.068 RESID 66 (C): H 9.102 9.102 8.883 0.219 RESID 67 (D): N 129.420 129.420 129.033 0.387 RESID 67 (D): HA 4.953 4.953 4.785 0.168 RESID 67 (D): C 173.128 173.128 174.784 -1.656 RESID 67 (D): CA 53.459 53.459 53.258 0.201 RESID 67 (D): CB 44.249 44.249 42.563 1.686 RESID 67 (D): H 9.296 9.296 8.587 0.709 RESID 68 (A): N 129.162 129.162 129.101 0.061 RESID 68 (A): HA 5.054 5.054 4.652 0.402 RESID 68 (A): C 175.108 175.108 175.703 -0.595 RESID 68 (A): CA 49.404 49.404 49.082 0.322 RESID 68 (A): CB 21.402 21.402 19.117 2.285 RESID 68 (A): H 8.179 8.179 7.760 0.419 RESID 69 (P): HA 4.165 4.165 4.192 -0.027 RESID 69 (P): C 177.840 177.840 178.093 -0.253 RESID 69 (P): CA 65.906 65.906 64.732 1.174 RESID 69 (P): CB 31.744 31.744 32.179 -0.435 RESID 70 (Q): N 113.851 113.851 118.191 -4.340 RESID 70 (Q): HA 4.363 4.363 4.208 0.155 RESID 70 (Q): C 174.744 174.744 175.199 -0.455 RESID 70 (Q): CA 55.239 55.239 57.380 -2.141 RESID 70 (Q): CB 29.355 29.355 29.263 0.092 RESID 70 (Q): H 9.053 9.053 8.248 0.805 RESID 71 (D): N 118.081 118.081 116.364 1.717 RESID 71 (D): HA 4.824 4.824 4.689 0.135 RESID 71 (D): C 173.017 173.017 174.720 -1.703 RESID 71 (D): CA 53.992 53.992 53.617 0.375 RESID 71 (D): CB 44.449 44.449 42.124 2.325 RESID 71 (D): H 7.336 7.336 7.895 -0.559 RESID 72 (S): N 114.356 114.356 120.175 -5.819 RESID 72 (S): HA 5.209 5.209 4.605 0.604 RESID 72 (S): C 174.189 174.189 174.162 0.027 RESID 72 (S): CA 57.604 57.604 59.039 -1.435 RESID 72 (S): CB 64.697 64.697 64.325 0.372 RESID 72 (S): H 8.161 8.161 8.467 -0.306 RESID 73 (R): N 122.793 122.793 120.688 2.105 RESID 73 (R): HA 4.696 4.696 4.503 0.193 RESID 73 (R): C 173.460 173.460 173.800 -0.340 RESID 73 (R): CA 53.404 53.404 55.537 -2.133 RESID 73 (R): CB 33.600 33.600 32.896 0.704 RESID 73 (R): H 8.592 8.592 8.070 0.522 RESID 74 (I): N 122.343 122.343 125.200 -2.857 RESID 74 (I): HA 5.154 5.154 4.273 0.881 RESID 74 (I): C 175.266 175.266 175.015 0.251 RESID 74 (I): CA 59.620 59.620 60.617 -0.997 RESID 74 (I): CB 40.889 40.889 38.667 2.222 RESID 74 (I): H 8.262 8.262 8.438 -0.176 RESID 75 (F): N 126.428 126.428 127.451 -1.023 RESID 75 (F): HA 5.524 5.524 5.167 0.357 RESID 75 (F): C 174.680 174.680 176.070 -1.390 RESID 75 (F): CA 55.570 55.570 56.415 -0.845 RESID 75 (F): CB 42.186 42.186 40.462 1.724 RESID 75 (F): H 9.932 9.932 8.883 1.049 RESID 76 (L): N 126.068 126.068 126.805 -0.737 RESID 76 (L): HA 5.124 5.124 4.456 0.668 RESID 76 (L): C 176.138 176.138 175.383 0.755 RESID 76 (L): CA 53.799 53.799 54.883 -1.084 RESID 76 (L): CB 41.851 41.851 40.307 1.544 RESID 76 (L): H 9.091 9.091 8.666 0.425 RESID 77 (V): N 129.130 129.130 126.185 2.945 RESID 77 (V): HA 5.109 5.109 4.970 0.139 RESID 77 (V): C 176.597 176.597 175.682 0.915 RESID 77 (V): CA 61.384 61.384 61.377 0.007 RESID 77 (V): CB 33.846 33.846 32.726 1.120 RESID 77 (V): H 9.408 9.408 8.095 1.313 RESID 78 (S): N 124.016 124.016 124.330 -0.314 RESID 78 (S): HA 4.908 4.908 4.802 0.106 RESID 78 (S): C 172.431 172.431 173.930 -1.499 RESID 78 (S): CA 56.344 56.344 56.928 -0.584 RESID 78 (S): CB 65.164 65.164 64.256 0.908 RESID 78 (S): H 9.125 9.125 8.193 0.932 RESID 79 (V): N 124.402 124.402 127.914 -3.512 RESID 79 (V): HA 4.535 4.535 4.545 -0.010 RESID 79 (V): C 174.744 174.744 176.132 -1.388 RESID 79 (V): CA 61.028 61.028 62.471 -1.444 RESID 79 (V): CB 32.741 32.741 30.416 2.325 RESID 79 (V): H 8.638 8.638 8.983 -0.345 RESID 80 (E): N 124.145 124.145 123.580 0.565 RESID 80 (E): HA 4.561 4.561 4.393 0.168 RESID 80 (E): C 174.839 174.839 176.089 -1.250 RESID 80 (E): CA 54.664 54.664 56.236 -1.573 RESID 80 (E): CB 32.237 32.237 30.452 1.785 RESID 80 (E): H 8.281 8.281 8.193 0.088 RESID 81 (E): N 123.244 123.244 124.511 -1.267 RESID 81 (E): HA 4.439 4.439 4.566 -0.127 RESID 81 (E): C 173.841 173.841 175.014 -1.173 RESID 81 (E): CA 54.611 54.611 54.442 0.169 RESID 81 (E): CB 29.046 29.046 29.843 -0.797 RESID 81 (E): H 8.656 8.656 8.334 0.322 N HA C CA CB H RESID 3 (R): 0.143 0.137 0.350 -0.057 -0.605 0.639 RESID 4 (V): -1.190 -0.106 -1.535 0.518 1.284 0.536 RESID 5 (R): 1.009 0.368 0.175 -1.149 0.666 0.050 RESID 6 (S): 1.119 -0.014 -0.198 0.091 0.590 0.389 RESID 7 (T): 2.253 -0.329 -0.777 0.550 0.620 -0.147 RESID 8 (P): ----- -0.119 0.317 -0.229 0.655 ----- RESID 9 (G): 0.237 ----- 0.454 0.294 ----- 1.370 RESID 10 (G): 1.183 ----- -0.250 0.571 ----- 0.342 RESID 11 (D): 0.475 0.338 0.671 0.738 -0.342 0.192 RESID 12 (L): 2.505 0.020 -0.628 -1.091 0.242 0.551 RESID 13 (E): 1.147 0.241 -1.423 -0.027 0.314 0.147 RESID 14 (L): -2.058 -0.362 -1.316 -0.921 -1.411 0.492 RESID 15 (V): -4.289 0.228 -0.445 -0.480 1.618 -0.292 RESID 16 (V): 0.231 -0.263 -1.307 -0.077 2.106 0.521 RESID 17 (H): 3.480 -0.138 0.485 0.529 0.884 0.071 RESID 18 (L): 5.764 -0.077 -0.504 -0.966 1.361 1.033 RESID 19 (S): -1.228 -0.206 0.238 0.967 1.183 0.689 RESID 20 (G): -2.336 ----- -1.001 1.224 ----- -0.056 RESID 21 (P): ----- -0.248 -0.894 0.282 -0.637 ----- RESID 22 (G): -3.519 ----- -1.846 -0.416 ----- -0.414 RESID 23 (G): -1.720 ----- -2.352 -1.176 ----- -0.098 RESID 24 (P): ----- -0.138 -0.790 -0.378 1.827 ----- RESID 25 (V): 1.418 0.568 0.024 -0.394 0.560 0.244 RESID 26 (R): 0.606 0.064 -1.799 -0.008 2.675 0.368 RESID 27 (W): -3.044 0.990 0.027 -0.871 2.126 0.185 RESID 28 (Y): -6.564 0.387 0.525 -0.771 1.770 0.557 RESID 29 (K): -1.115 0.031 -0.283 0.007 1.530 0.516 RESID 30 (D): 3.997 0.201 0.535 -0.044 -0.324 0.879 RESID 31 (G): -0.552 ----- 0.455 0.086 ----- 0.696 RESID 32 (E): 1.562 -0.042 0.658 -0.245 -0.937 0.191 RESID 33 (R): 2.493 -0.589 0.915 -0.533 -0.471 0.070 RESID 34 (L): 4.258 0.081 -0.562 -0.359 1.604 0.824 RESID 35 (A): 0.947 -0.003 -0.986 -0.403 1.039 0.061 RESID 36 (S): -2.979 0.022 -0.551 -1.026 -0.592 -0.242 RESID 37 (Q): -0.481 -0.019 -0.702 0.438 -0.248 0.550 RESID 39 (R): ----- 0.069 -2.129 -0.142 -0.105 ----- RESID 40 (V): -2.123 -0.157 0.173 -0.757 0.780 0.145 RESID 41 (Q): -1.653 -0.134 -0.268 -0.493 0.038 0.537 RESID 42 (L): -3.318 0.122 0.471 -0.576 0.081 -0.363 RESID 43 (E): -2.143 0.156 0.542 -0.162 1.091 0.948 RESID 44 (Q): 0.880 0.057 -0.348 0.075 1.201 -0.078 RESID 45 (A): 3.551 0.163 0.309 -1.082 -1.314 0.132 RESID 46 (G): ----- ----- ----- 1.586 ----- ----- RESID 47 (A): ----- -0.122 -0.916 -0.310 -0.746 ----- RESID 48 (R): -0.693 -0.406 -0.621 0.453 0.436 -0.364 RESID 49 (Q): 0.213 -0.293 -0.312 -0.636 -2.611 1.120 RESID 50 (V): -1.456 0.227 -0.049 -0.497 2.143 -0.273 RESID 51 (L): 0.146 -0.518 -0.258 1.274 -0.689 0.580 RESID 52 (R): -1.573 0.425 0.116 -0.745 0.947 0.481 RESID 53 (V): -0.731 0.223 0.614 -0.182 1.607 0.398 RESID 54 (Q): -1.886 0.385 -0.086 -1.383 0.427 0.320 RESID 55 (G): 1.818 ----- 0.705 2.526 ----- 0.242 RESID 56 (A): -0.009 -0.094 1.076 0.178 -0.533 0.940 RESID 57 (R): -1.635 0.420 0.333 -3.622 2.688 1.504 RESID 59 (G): ----- ----- 1.894 0.921 ----- ----- RESID 60 (D): -4.958 -0.212 2.564 0.760 -0.390 0.150 RESID 61 (A): -1.131 -0.468 0.536 0.366 -0.265 -0.654 RESID 62 (G): -0.229 ----- -1.816 -0.378 ----- 0.799 RESID 63 (E): 0.642 0.005 0.263 -0.637 0.345 0.763 RESID 64 (Y): 5.098 0.605 -1.414 -0.438 0.945 0.814 RESID 65 (L): -1.536 0.288 -1.122 -0.467 3.163 0.308 RESID 66 (C): -1.788 0.269 -1.088 0.234 0.068 0.219 RESID 67 (D): 0.387 0.168 -1.656 0.201 1.686 0.709 RESID 68 (A): 0.061 0.402 -0.595 0.322 2.285 0.419 RESID 69 (P): ----- -0.027 -0.253 1.174 -0.435 ----- RESID 70 (Q): -4.340 0.155 -0.455 -2.141 0.092 0.805 RESID 71 (D): 1.717 0.135 -1.703 0.375 2.325 -0.559 RESID 72 (S): -5.819 0.604 0.027 -1.435 0.372 -0.306 RESID 73 (R): 2.105 0.193 -0.340 -2.133 0.704 0.522 RESID 74 (I): -2.857 0.881 0.251 -0.997 2.222 -0.176 RESID 75 (F): -1.023 0.357 -1.390 -0.845 1.724 1.049 RESID 76 (L): -0.737 0.668 0.755 -1.084 1.544 0.425 RESID 77 (V): 2.945 0.139 0.915 0.007 1.120 1.313 RESID 78 (S): -0.314 0.106 -1.499 -0.584 0.908 0.932 RESID 79 (V): -3.512 -0.010 -1.388 -1.444 2.325 -0.345 RESID 80 (E): 0.565 0.168 -1.250 -1.573 1.785 0.088 RESID 81 (E): -1.267 -0.127 -1.173 0.169 -0.797 0.322 DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 70 Average Difference: 0.269 +/- 2.499 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 87 Average Difference: -0.078 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 77 Average Difference: 0.332 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 78 Average Difference: 0.254 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 68 Average Difference: -0.728 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 70 Average Difference: -0.352 +/- 0.474 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 118.859 2.423 RESID 2 (T): HA 4.463 4.463 4.150 0.313 RESID 2 (T): C 173.255 173.255 173.868 -0.613 RESID 2 (T): CA 62.056 62.056 62.679 -0.623 RESID 2 (T): CB 70.955 70.955 67.347 3.608 RESID 2 (T): H 8.319 8.319 8.295 0.024 RESID 3 (R): N 127.535 127.535 126.954 0.581 RESID 3 (R): HA 5.083 5.083 4.561 0.522 RESID 3 (R): C 175.694 175.694 175.482 0.212 RESID 3 (R): CA 55.236 55.236 55.886 -0.650 RESID 3 (R): CB 30.776 30.776 31.285 -0.509 RESID 3 (R): H 8.958 8.958 8.102 0.856 RESID 4 (V): N 125.495 125.495 124.516 0.979 RESID 4 (V): HA 4.332 4.332 4.345 -0.013 RESID 4 (V): C 173.365 173.365 174.625 -1.260 RESID 4 (V): CA 61.473 61.473 60.827 0.646 RESID 4 (V): CB 35.854 35.854 34.801 1.053 RESID 4 (V): H 8.812 8.812 8.146 0.666 RESID 5 (R): N 127.554 127.554 129.078 -1.524 RESID 5 (R): HA 5.175 5.175 4.957 0.218 RESID 5 (R): C 175.694 175.694 175.522 0.172 RESID 5 (R): CA 54.373 54.373 55.760 -1.387 RESID 5 (R): CB 31.679 31.679 31.648 0.031 RESID 5 (R): H 8.712 8.712 8.686 0.026 RESID 6 (S): N 120.281 120.281 119.242 1.039 RESID 6 (S): HA 4.762 4.762 4.774 -0.012 RESID 6 (S): C 173.555 173.555 173.372 0.183 RESID 6 (S): CA 56.428 56.428 57.184 -0.756 RESID 6 (S): CB 65.450 65.450 65.684 -0.234 RESID 6 (S): H 8.669 8.669 8.979 -0.310 RESID 7 (T): N 117.885 117.885 116.550 1.335 RESID 7 (T): HA 4.847 4.847 5.300 -0.453 RESID 7 (T): C 172.748 172.748 173.796 -1.048 RESID 7 (T): CA 59.436 59.436 58.936 0.500 RESID 7 (T): CB 69.938 69.938 69.120 0.818 RESID 7 (T): H 8.362 8.362 8.435 -0.073 RESID 8 (P): HA 4.060 4.060 4.514 -0.454 RESID 8 (P): C 177.966 177.966 177.290 0.676 RESID 8 (P): CA 63.484 63.484 62.550 0.934 RESID 8 (P): CB 30.986 30.986 32.383 -1.397 RESID 9 (G): N 114.800 114.800 112.643 2.157 RESID 9 (G): C 174.870 174.870 174.724 0.146 RESID 9 (G): CA 45.147 45.147 45.601 -0.454 RESID 9 (G): H 9.824 9.824 8.600 1.224 RESID 10 (G): N 109.721 109.721 109.555 0.166 RESID 10 (G): C 171.924 171.924 172.110 -0.186 RESID 10 (G): CA 43.913 43.913 43.787 0.126 RESID 10 (G): H 8.172 8.172 7.445 0.727 RESID 11 (D): N 119.275 119.275 119.290 -0.015 RESID 11 (D): HA 5.316 5.316 5.120 0.196 RESID 11 (D): C 176.185 176.185 175.326 0.859 RESID 11 (D): CA 53.404 53.404 52.472 0.932 RESID 11 (D): CB 41.309 41.309 42.580 -1.271 RESID 11 (D): H 8.442 8.442 8.085 0.357 RESID 12 (L): N 125.431 125.431 123.151 2.280 RESID 12 (L): HA 4.426 4.426 4.360 0.066 RESID 12 (L): C 174.934 174.934 175.443 -0.509 RESID 12 (L): CA 53.697 53.697 54.941 -1.244 RESID 12 (L): CB 44.170 44.170 43.344 0.826 RESID 12 (L): H 8.889 8.889 8.071 0.818 RESID 13 (E): N 126.203 126.203 127.721 -1.518 RESID 13 (E): HA 4.901 4.901 4.742 0.159 RESID 13 (E): C 173.555 173.555 175.379 -1.824 RESID 13 (E): CA 55.168 55.168 54.765 0.403 RESID 13 (E): CB 32.489 32.489 31.513 0.976 RESID 13 (E): H 8.469 8.469 8.478 -0.009 RESID 14 (L): N 127.480 127.480 129.769 -2.289 RESID 14 (L): HA 4.222 4.222 4.609 -0.387 RESID 14 (L): C 174.221 174.221 175.554 -1.333 RESID 14 (L): CA 52.900 52.900 54.239 -1.339 RESID 14 (L): CB 40.861 40.861 42.012 -1.151 RESID 14 (L): H 9.082 9.082 8.702 0.380 RESID 15 (V): N 122.038 122.038 126.496 -4.458 RESID 15 (V): HA 4.761 4.761 4.448 0.313 RESID 15 (V): C 175.330 175.330 175.566 -0.236 RESID 15 (V): CA 61.468 61.468 61.675 -0.207 RESID 15 (V): CB 33.749 33.749 32.261 1.488 RESID 15 (V): H 8.105 8.105 8.302 -0.197 RESID 16 (V): N 127.741 127.741 126.600 1.141 RESID 16 (V): HA 4.285 4.285 4.453 -0.168 RESID 16 (V): C 173.555 173.555 175.621 -2.066 RESID 16 (V): CA 61.020 61.020 61.205 -0.185 RESID 16 (V): CB 35.604 35.604 33.358 2.246 RESID 16 (V): H 9.335 9.335 8.466 0.869 RESID 17 (H): N 126.695 126.695 123.339 3.356 RESID 17 (H): HA 5.023 5.023 5.101 -0.078 RESID 17 (H): C 175.710 175.710 175.209 0.501 RESID 17 (H): CA 55.225 55.225 54.756 0.469 RESID 17 (H): CB 30.418 30.418 28.998 1.420 RESID 17 (H): H 8.710 8.710 8.652 0.058 RESID 18 (L): N 124.981 124.981 118.795 6.186 RESID 18 (L): HA 4.311 4.311 4.369 -0.058 RESID 18 (L): C 177.357 177.357 177.763 -0.406 RESID 18 (L): CA 54.162 54.162 54.729 -0.567 RESID 18 (L): CB 43.005 43.005 41.688 1.317 RESID 18 (L): H 8.941 8.941 7.630 1.311 RESID 19 (S): N 116.428 116.428 115.840 0.588 RESID 19 (S): HA 4.280 4.280 4.421 -0.141 RESID 19 (S): C 174.348 174.348 175.154 -0.806 RESID 19 (S): CA 59.696 59.696 58.538 1.158 RESID 19 (S): CB 63.364 63.364 63.318 0.046 RESID 19 (S): H 9.513 9.513 8.751 0.762 RESID 20 (G): N 107.975 107.975 110.464 -2.489 RESID 20 (G): C 171.306 171.306 173.012 -1.706 RESID 20 (G): CA 44.193 44.193 43.587 0.606 RESID 20 (G): H 7.532 7.532 7.862 -0.330 RESID 21 (P): HA 4.363 4.363 4.521 -0.158 RESID 21 (P): C 177.141 177.141 177.282 -0.141 RESID 21 (P): CA 63.096 63.096 62.317 0.779 RESID 21 (P): CB 32.105 32.105 32.910 -0.805 RESID 22 (G): N 107.827 107.827 106.883 0.944 RESID 22 (G): C 173.270 173.270 174.150 -0.880 RESID 22 (G): CA 45.013 45.013 44.628 0.385 RESID 22 (G): H 8.264 8.264 8.588 -0.324 RESID 23 (G): N 108.700 108.700 110.965 -2.265 RESID 23 (G): C 170.292 170.292 172.161 -1.869 RESID 23 (G): CA 43.573 43.573 44.397 -0.824 RESID 23 (G): H 7.797 7.797 7.740 0.057 RESID 24 (P): HA 4.574 4.574 4.591 -0.017 RESID 24 (P): C 175.331 175.331 175.954 -0.623 RESID 24 (P): CA 62.105 62.105 62.550 -0.445 RESID 24 (P): CB 34.842 34.842 31.958 2.884 RESID 25 (V): N 121.565 121.565 123.286 -1.721 RESID 25 (V): HA 4.662 4.662 4.096 0.566 RESID 25 (V): C 175.742 175.742 176.171 -0.429 RESID 25 (V): CA 61.384 61.384 62.034 -0.650 RESID 25 (V): CB 32.971 32.971 32.001 0.970 RESID 25 (V): H 8.579 8.579 8.138 0.441 RESID 26 (R): N 127.876 127.876 126.605 1.271 RESID 26 (R): HA 4.582 4.582 4.512 0.070 RESID 26 (R): C 173.144 173.144 174.935 -1.791 RESID 26 (R): CA 54.861 54.861 54.936 -0.075 RESID 26 (R): CB 34.589 34.589 32.447 2.142 RESID 26 (R): H 8.856 8.856 8.697 0.159 RESID 27 (W): N 121.571 121.571 121.097 0.474 RESID 27 (W): HA 5.986 5.986 5.163 0.823 RESID 27 (W): C 175.932 175.932 175.972 -0.040 RESID 27 (W): CA 55.504 55.504 56.236 -0.732 RESID 27 (W): CB 32.584 32.584 31.724 0.860 RESID 27 (W): H 8.858 8.858 8.599 0.259 RESID 28 (Y): N 118.451 118.451 122.076 -3.625 RESID 28 (Y): HA 5.332 5.332 4.727 0.605 RESID 28 (Y): C 175.108 175.108 174.610 0.498 RESID 28 (Y): CA 55.924 55.924 56.857 -0.933 RESID 28 (Y): CB 43.194 43.194 42.737 0.457 RESID 28 (Y): H 9.605 9.605 9.030 0.575 RESID 29 (K): N 120.638 120.638 120.402 0.236 RESID 29 (K): HA 4.790 4.790 4.658 0.132 RESID 29 (K): C 176.565 176.565 176.214 0.351 RESID 29 (K): CA 54.496 54.496 55.271 -0.775 RESID 29 (K): CB 35.345 35.345 35.103 0.242 RESID 29 (K): H 9.055 9.055 8.674 0.381 RESID 30 (D): N 131.009 131.009 128.599 2.410 RESID 30 (D): HA 4.446 4.446 4.263 0.183 RESID 30 (D): C 176.344 176.344 176.404 -0.060 RESID 30 (D): CA 55.846 55.846 55.542 0.304 RESID 30 (D): CB 40.289 40.289 40.481 -0.192 RESID 30 (D): H 10.006 10.006 8.892 1.114 RESID 31 (G): N 102.658 102.658 103.880 -1.222 RESID 31 (G): C 173.809 173.809 173.703 0.106 RESID 31 (G): CA 45.127 45.127 45.088 0.039 RESID 31 (G): H 8.903 8.903 8.763 0.140 RESID 32 (E): N 121.796 121.796 121.514 0.282 RESID 32 (E): HA 4.742 4.742 4.744 -0.002 RESID 32 (E): C 175.789 175.789 175.587 0.202 RESID 32 (E): CA 54.496 54.496 54.465 0.031 RESID 32 (E): CB 31.161 31.161 31.632 -0.471 RESID 32 (E): H 8.152 8.152 7.951 0.201 RESID 33 (R): N 126.589 126.589 126.102 0.487 RESID 33 (R): HA 3.927 3.927 4.087 -0.160 RESID 33 (R): C 176.296 176.296 175.299 0.997 RESID 33 (R): CA 56.344 56.344 56.220 0.124 RESID 33 (R): CB 29.803 29.803 29.785 0.018 RESID 33 (R): H 8.928 8.928 8.664 0.264 RESID 34 (L): N 127.490 127.490 123.559 3.931 RESID 34 (L): HA 4.597 4.597 4.448 0.149 RESID 34 (L): C 175.361 175.361 176.254 -0.893 RESID 34 (L): CA 53.656 53.656 54.419 -0.763 RESID 34 (L): CB 44.501 44.501 42.864 1.637 RESID 34 (L): H 8.668 8.668 7.946 0.722 RESID 35 (A): N 124.016 124.016 122.998 1.018 RESID 35 (A): HA 4.549 4.549 4.589 -0.040 RESID 35 (A): C 175.757 175.757 176.174 -0.417 RESID 35 (A): CA 50.039 50.039 50.500 -0.461 RESID 35 (A): CB 21.822 21.822 20.947 0.875 RESID 35 (A): H 8.177 8.177 7.913 0.264 RESID 36 (S): N 114.574 114.574 116.377 -1.803 RESID 36 (S): HA 4.440 4.440 4.469 -0.029 RESID 36 (S): C 174.005 174.005 174.260 -0.255 RESID 36 (S): CA 57.610 57.610 58.277 -0.667 RESID 36 (S): CB 62.056 62.056 62.927 -0.871 RESID 36 (S): H 8.444 8.444 8.454 -0.010 RESID 37 (Q): N 126.057 126.057 126.134 -0.077 RESID 37 (Q): HA 4.452 4.452 4.540 -0.088 RESID 37 (Q): C 175.599 175.599 177.347 -1.748 RESID 37 (Q): CA 55.433 55.433 54.480 0.953 RESID 37 (Q): CB 29.970 29.970 30.993 -1.023 RESID 37 (Q): H 8.477 8.477 8.182 0.295 RESID 39 (R): HA 4.228 4.228 4.642 -0.414 RESID 39 (R): C 174.776 174.776 174.816 -0.040 RESID 39 (R): CA 57.143 57.143 55.882 1.261 RESID 39 (R): CB 30.504 30.504 31.539 -1.035 RESID 40 (V): N 119.931 119.931 122.130 -2.199 RESID 40 (V): HA 4.602 4.602 4.459 0.143 RESID 40 (V): C 174.854 174.854 174.133 0.721 RESID 40 (V): CA 61.663 61.663 60.683 0.980 RESID 40 (V): CB 32.800 32.800 31.860 0.940 RESID 40 (V): H 7.662 7.662 7.618 0.044 RESID 41 (Q): N 125.689 125.689 126.040 -0.351 RESID 41 (Q): HA 4.531 4.531 4.516 0.015 RESID 41 (Q): C 173.952 173.952 174.543 -0.591 RESID 41 (Q): CA 53.656 53.656 54.850 -1.194 RESID 41 (Q): CB 31.817 31.817 29.034 2.784 RESID 41 (Q): H 8.937 8.937 8.506 0.431 RESID 42 (L): N 123.562 123.562 126.687 -3.125 RESID 42 (L): HA 4.984 4.984 4.799 0.185 RESID 42 (L): C 176.565 176.565 176.813 -0.248 RESID 42 (L): CA 52.931 52.931 53.672 -0.742 RESID 42 (L): CB 42.474 42.474 43.288 -0.814 RESID 42 (L): H 8.231 8.231 8.559 -0.328 RESID 43 (E): N 124.016 124.016 123.418 0.598 RESID 43 (E): HA 4.656 4.656 4.611 0.045 RESID 43 (E): C 175.346 175.346 174.856 0.490 RESID 43 (E): CA 54.723 54.723 54.976 -0.253 RESID 43 (E): CB 32.841 32.841 33.073 -0.232 RESID 43 (E): H 9.309 9.309 8.212 1.097 RESID 44 (Q): N 125.220 125.220 126.770 -1.550 RESID 44 (Q): HA 4.928 4.928 4.713 0.215 RESID 44 (Q): C 174.332 174.332 174.508 -0.176 RESID 44 (Q): CA 54.832 54.832 55.634 -0.802 RESID 44 (Q): CB 30.726 30.726 29.313 1.413 RESID 44 (Q): H 8.825 8.825 8.905 -0.080 RESID 45 (A): N 129.999 129.999 129.457 0.542 RESID 45 (A): HA 4.672 4.672 4.868 -0.196 RESID 45 (A): C 177.056 177.056 176.895 0.161 RESID 45 (A): CA 50.716 50.716 52.033 -1.317 RESID 45 (A): CB 18.798 18.798 21.006 -2.208 RESID 45 (A): H 8.636 8.636 9.310 -0.674 RESID 46 (G): CA 46.885 46.885 45.460 1.425 RESID 47 (A): HA 4.183 4.183 4.095 0.088 RESID 47 (A): C 176.586 176.586 176.675 -0.089 RESID 47 (A): CA 53.068 53.068 53.600 -0.532 RESID 47 (A): CB 18.714 18.714 19.332 -0.618 RESID 48 (R): N 119.282 119.282 118.419 0.863 RESID 48 (R): HA 4.635 4.635 5.167 -0.532 RESID 48 (R): C 174.348 174.348 175.154 -0.806 RESID 48 (R): CA 55.672 55.672 54.580 1.093 RESID 48 (R): CB 31.413 31.413 31.568 -0.155 RESID 48 (R): H 7.725 7.725 7.977 -0.252 RESID 49 (Q): N 125.499 125.499 126.223 -0.724 RESID 49 (Q): HA 4.961 4.961 4.767 0.194 RESID 49 (Q): C 174.427 174.427 174.449 -0.022 RESID 49 (Q): CA 53.404 53.404 54.478 -1.074 RESID 49 (Q): CB 30.133 30.133 31.834 -1.701 RESID 49 (Q): H 9.086 9.086 8.245 0.841 RESID 50 (V): N 121.957 121.957 124.294 -2.337 RESID 50 (V): HA 5.185 5.185 5.233 -0.048 RESID 50 (V): C 173.714 173.714 174.078 -0.364 RESID 50 (V): CA 60.314 60.314 60.635 -0.321 RESID 50 (V): CB 36.154 36.154 34.138 2.016 RESID 50 (V): H 8.687 8.687 8.376 0.311 RESID 51 (L): N 129.580 129.580 129.204 0.376 RESID 51 (L): HA 4.389 4.389 4.722 -0.333 RESID 51 (L): C 174.427 174.427 174.309 0.118 RESID 51 (L): CA 53.536 53.536 52.407 1.129 RESID 51 (L): CB 42.056 42.056 42.954 -0.898 RESID 51 (L): H 8.380 8.380 7.700 0.680 RESID 52 (R): N 125.706 125.706 127.507 -1.801 RESID 52 (R): HA 5.255 5.255 5.181 0.074 RESID 52 (R): C 174.981 174.981 175.641 -0.660 RESID 52 (R): CA 53.992 53.992 53.826 0.166 RESID 52 (R): CB 33.497 33.497 31.775 1.722 RESID 52 (R): H 8.956 8.956 8.687 0.269 RESID 53 (V): N 123.212 123.212 126.920 -3.708 RESID 53 (V): HA 4.619 4.619 4.419 0.200 RESID 53 (V): C 175.124 175.124 175.159 -0.035 RESID 53 (V): CA 61.092 61.092 61.633 -0.541 RESID 53 (V): CB 34.527 34.527 31.319 3.208 RESID 53 (V): H 8.511 8.511 8.546 -0.035 RESID 54 (Q): N 126.653 126.653 129.710 -3.057 RESID 54 (Q): HA 4.518 4.518 4.110 0.408 RESID 54 (Q): C 176.296 176.296 176.037 0.259 RESID 54 (Q): CA 55.022 55.022 56.508 -1.486 RESID 54 (Q): CB 29.749 29.749 28.485 1.264 RESID 54 (Q): H 8.509 8.509 8.126 0.383 RESID 55 (G): N 114.559 114.559 113.868 0.691 RESID 55 (G): C 174.585 174.585 173.522 1.063 RESID 55 (G): CA 47.319 47.319 44.719 2.600 RESID 55 (G): H 8.420 8.420 8.216 0.204 RESID 56 (A): N 122.793 122.793 122.697 0.096 RESID 56 (A): HA 4.088 4.088 4.398 -0.310 RESID 56 (A): C 177.120 177.120 175.498 1.622 RESID 56 (A): CA 53.051 53.051 52.526 0.525 RESID 56 (A): CB 18.051 18.051 18.901 -0.850 RESID 56 (A): H 8.977 8.977 8.032 0.945 RESID 57 (R): N 122.118 122.118 124.961 -2.843 RESID 57 (R): HA 4.751 4.751 4.364 0.387 RESID 57 (R): C 177.231 177.231 177.302 -0.071 RESID 57 (R): CA 53.236 53.236 57.185 -3.949 RESID 57 (R): CB 33.526 33.526 31.315 2.211 RESID 57 (R): H 9.709 9.709 8.921 0.788 RESID 59 (G): C 174.202 174.202 173.772 0.430 RESID 59 (G): CA 45.899 45.899 45.042 0.857 RESID 60 (D): N 116.489 116.489 119.947 -3.458 RESID 60 (D): HA 4.671 4.671 4.653 0.018 RESID 60 (D): C 176.692 176.692 175.531 1.161 RESID 60 (D): CA 54.854 54.854 55.033 -0.179 RESID 60 (D): CB 41.130 41.130 41.000 0.130 RESID 60 (D): H 8.300 8.300 8.457 -0.157 RESID 61 (A): N 122.793 122.793 120.486 2.307 RESID 61 (A): HA 4.105 4.105 4.507 -0.402 RESID 61 (A): C 176.581 176.581 176.995 -0.414 RESID 61 (A): CA 52.732 52.732 51.958 0.774 RESID 61 (A): CB 19.806 19.806 20.368 -0.562 RESID 61 (A): H 7.551 7.551 7.669 -0.118 RESID 62 (G): N 108.029 108.029 108.638 -0.609 RESID 62 (G): C 171.274 171.274 172.404 -1.130 RESID 62 (G): CA 44.826 44.826 44.758 0.068 RESID 62 (G): H 8.720 8.720 8.184 0.536 RESID 63 (E): N 122.343 122.343 122.326 0.017 RESID 63 (E): HA 5.134 5.134 5.394 -0.260 RESID 63 (E): C 175.900 175.900 175.888 0.012 RESID 63 (E): CA 55.309 55.309 55.198 0.111 RESID 63 (E): CB 31.183 31.183 30.559 0.624 RESID 63 (E): H 9.038 9.038 8.524 0.514 RESID 64 (Y): N 128.776 128.776 123.670 5.106 RESID 64 (Y): HA 5.769 5.769 5.002 0.767 RESID 64 (Y): C 174.157 174.157 174.904 -0.747 RESID 64 (Y): CA 56.596 56.596 57.340 -0.744 RESID 64 (Y): CB 40.857 40.857 41.273 -0.416 RESID 64 (Y): H 9.984 9.984 8.508 1.476 RESID 65 (L): N 125.560 125.560 122.701 2.859 RESID 65 (L): HA 5.360 5.360 5.337 0.023 RESID 65 (L): C 174.617 174.617 175.726 -1.109 RESID 65 (L): CA 53.294 53.294 53.907 -0.613 RESID 65 (L): CB 46.296 46.296 44.762 1.534 RESID 65 (L): H 9.385 9.385 8.600 0.785 RESID 66 (C): N 127.135 127.135 128.343 -1.208 RESID 66 (C): HA 3.994 3.994 4.244 -0.250 RESID 66 (C): C 172.383 172.383 174.041 -1.658 RESID 66 (C): CA 57.828 57.828 57.618 0.210 RESID 66 (C): CB 26.535 26.535 25.825 0.710 RESID 66 (C): H 9.102 9.102 8.781 0.321 RESID 67 (D): N 129.420 129.420 129.307 0.113 RESID 67 (D): HA 4.953 4.953 4.718 0.235 RESID 67 (D): C 173.128 173.128 174.296 -1.168 RESID 67 (D): CA 53.459 53.459 53.191 0.268 RESID 67 (D): CB 44.249 44.249 42.176 2.073 RESID 67 (D): H 9.296 9.296 8.520 0.776 RESID 68 (A): N 129.162 129.162 129.669 -0.507 RESID 68 (A): HA 5.054 5.054 4.784 0.270 RESID 68 (A): C 175.108 175.108 176.192 -1.084 RESID 68 (A): CA 49.404 49.404 48.895 0.509 RESID 68 (A): CB 21.402 21.402 18.822 2.580 RESID 68 (A): H 8.179 8.179 8.071 0.108 RESID 69 (P): HA 4.165 4.165 4.182 -0.017 RESID 69 (P): C 177.840 177.840 177.269 0.571 RESID 69 (P): CA 65.906 65.906 64.601 1.305 RESID 69 (P): CB 31.744 31.744 31.897 -0.153 RESID 70 (Q): N 113.851 113.851 114.189 -0.338 RESID 70 (Q): HA 4.363 4.363 4.336 0.027 RESID 70 (Q): C 174.744 174.744 175.561 -0.817 RESID 70 (Q): CA 55.239 55.239 56.297 -1.058 RESID 70 (Q): CB 29.355 29.355 29.636 -0.281 RESID 70 (Q): H 9.053 9.053 8.289 0.764 RESID 71 (D): N 118.081 118.081 118.644 -0.563 RESID 71 (D): HA 4.824 4.824 4.707 0.117 RESID 71 (D): C 173.017 173.017 174.545 -1.528 RESID 71 (D): CA 53.992 53.992 53.728 0.264 RESID 71 (D): CB 44.449 44.449 42.560 1.889 RESID 71 (D): H 7.336 7.336 7.405 -0.069 RESID 72 (S): N 114.356 114.356 119.323 -4.967 RESID 72 (S): HA 5.209 5.209 4.708 0.501 RESID 72 (S): C 174.189 174.189 173.888 0.301 RESID 72 (S): CA 57.604 57.604 57.723 -0.119 RESID 72 (S): CB 64.697 64.697 64.341 0.356 RESID 72 (S): H 8.161 8.161 8.510 -0.349 RESID 73 (R): N 122.793 122.793 124.413 -1.620 RESID 73 (R): HA 4.696 4.696 4.692 0.004 RESID 73 (R): C 173.460 173.460 174.516 -1.056 RESID 73 (R): CA 53.404 53.404 55.065 -1.661 RESID 73 (R): CB 33.600 33.600 32.758 0.842 RESID 73 (R): H 8.592 8.592 8.228 0.364 RESID 74 (I): N 122.343 122.343 125.133 -2.790 RESID 74 (I): HA 5.154 5.154 5.034 0.120 RESID 74 (I): C 175.266 175.266 175.089 0.177 RESID 74 (I): CA 59.620 59.620 60.330 -0.710 RESID 74 (I): CB 40.889 40.889 39.581 1.308 RESID 74 (I): H 8.262 8.262 8.624 -0.362 RESID 75 (F): N 126.428 126.428 123.557 2.871 RESID 75 (F): HA 5.524 5.524 5.257 0.267 RESID 75 (F): C 174.680 174.680 175.127 -0.447 RESID 75 (F): CA 55.570 55.570 56.178 -0.609 RESID 75 (F): CB 42.186 42.186 42.523 -0.337 RESID 75 (F): H 9.932 9.932 9.154 0.778 RESID 76 (L): N 126.068 126.068 124.585 1.483 RESID 76 (L): HA 5.124 5.124 4.846 0.278 RESID 76 (L): C 176.138 176.138 175.965 0.173 RESID 76 (L): CA 53.799 53.799 54.068 -0.269 RESID 76 (L): CB 41.851 41.851 42.261 -0.410 RESID 76 (L): H 9.091 9.091 8.694 0.397 RESID 77 (V): N 129.130 129.130 125.899 3.231 RESID 77 (V): HA 5.109 5.109 5.125 -0.016 RESID 77 (V): C 176.597 176.597 175.808 0.789 RESID 77 (V): CA 61.384 61.384 61.226 0.158 RESID 77 (V): CB 33.846 33.846 34.231 -0.385 RESID 77 (V): H 9.408 9.408 8.508 0.900 RESID 78 (S): N 124.016 124.016 122.448 1.568 RESID 78 (S): HA 4.908 4.908 4.887 0.021 RESID 78 (S): C 172.431 172.431 173.110 -0.679 RESID 78 (S): CA 56.344 56.344 57.386 -1.042 RESID 78 (S): CB 65.164 65.164 64.172 0.992 RESID 78 (S): H 9.125 9.125 8.659 0.466 RESID 79 (V): N 124.402 124.402 127.049 -2.647 RESID 79 (V): HA 4.535 4.535 4.687 -0.152 RESID 79 (V): C 174.744 174.744 175.939 -1.195 RESID 79 (V): CA 61.028 61.028 61.668 -0.640 RESID 79 (V): CB 32.741 32.741 31.011 1.730 RESID 79 (V): H 8.638 8.638 8.820 -0.182 RESID 80 (E): N 124.145 124.145 123.173 0.972 RESID 80 (E): HA 4.561 4.561 4.385 0.176 RESID 80 (E): C 174.839 174.839 176.163 -1.324 RESID 80 (E): CA 54.664 54.664 56.395 -1.731 RESID 80 (E): CB 32.237 32.237 30.478 1.759 RESID 80 (E): H 8.281 8.281 8.314 -0.033 RESID 81 (E): N 123.244 123.244 122.980 0.264 RESID 81 (E): HA 4.439 4.439 4.651 -0.212 RESID 81 (E): C 173.841 173.841 174.597 -0.756 RESID 81 (E): CA 54.611 54.611 54.529 0.082 RESID 81 (E): CB 29.046 29.046 29.451 -0.405 RESID 81 (E): H 8.656 8.656 8.243 0.413 N HA C CA CB H RESID 3 (R): 0.581 0.522 0.212 -0.650 -0.509 0.856 RESID 4 (V): 0.979 -0.013 -1.260 0.646 1.053 0.666 RESID 5 (R): -1.524 0.218 0.172 -1.387 0.031 0.026 RESID 6 (S): 1.039 -0.012 0.183 -0.756 -0.234 -0.310 RESID 7 (T): 1.335 -0.453 -1.048 0.500 0.818 -0.073 RESID 8 (P): ----- -0.454 0.676 0.934 -1.397 ----- RESID 9 (G): 2.157 ----- 0.146 -0.454 ----- 1.224 RESID 10 (G): 0.166 ----- -0.186 0.126 ----- 0.727 RESID 11 (D): -0.015 0.196 0.859 0.932 -1.271 0.357 RESID 12 (L): 2.280 0.066 -0.509 -1.244 0.826 0.818 RESID 13 (E): -1.518 0.159 -1.824 0.403 0.976 -0.009 RESID 14 (L): -2.289 -0.387 -1.333 -1.339 -1.151 0.380 RESID 15 (V): -4.458 0.313 -0.236 -0.207 1.488 -0.197 RESID 16 (V): 1.141 -0.168 -2.066 -0.185 2.246 0.869 RESID 17 (H): 3.356 -0.078 0.501 0.469 1.420 0.058 RESID 18 (L): 6.186 -0.058 -0.406 -0.567 1.317 1.311 RESID 19 (S): 0.588 -0.141 -0.806 1.158 0.046 0.762 RESID 20 (G): -2.489 ----- -1.706 0.606 ----- -0.330 RESID 21 (P): ----- -0.158 -0.141 0.779 -0.805 ----- RESID 22 (G): 0.944 ----- -0.880 0.385 ----- -0.324 RESID 23 (G): -2.265 ----- -1.869 -0.824 ----- 0.057 RESID 24 (P): ----- -0.017 -0.623 -0.445 2.884 ----- RESID 25 (V): -1.721 0.566 -0.429 -0.650 0.970 0.441 RESID 26 (R): 1.271 0.070 -1.791 -0.075 2.142 0.159 RESID 27 (W): 0.474 0.823 -0.040 -0.732 0.860 0.259 RESID 28 (Y): -3.625 0.605 0.498 -0.933 0.457 0.575 RESID 29 (K): 0.236 0.132 0.351 -0.775 0.242 0.381 RESID 30 (D): 2.410 0.183 -0.060 0.304 -0.192 1.114 RESID 31 (G): -1.222 ----- 0.106 0.039 ----- 0.140 RESID 32 (E): 0.282 -0.002 0.202 0.031 -0.471 0.201 RESID 33 (R): 0.487 -0.160 0.997 0.124 0.018 0.264 RESID 34 (L): 3.931 0.149 -0.893 -0.763 1.637 0.722 RESID 35 (A): 1.018 -0.040 -0.417 -0.461 0.875 0.264 RESID 36 (S): -1.803 -0.029 -0.255 -0.667 -0.871 -0.010 RESID 37 (Q): -0.077 -0.088 -1.748 0.953 -1.023 0.295 RESID 39 (R): ----- -0.414 -0.040 1.261 -1.035 ----- RESID 40 (V): -2.199 0.143 0.721 0.980 0.940 0.044 RESID 41 (Q): -0.351 0.015 -0.591 -1.194 2.784 0.431 RESID 42 (L): -3.125 0.185 -0.248 -0.742 -0.814 -0.328 RESID 43 (E): 0.598 0.045 0.490 -0.253 -0.232 1.097 RESID 44 (Q): -1.550 0.215 -0.176 -0.802 1.413 -0.080 RESID 45 (A): 0.542 -0.196 0.161 -1.317 -2.208 -0.674 RESID 46 (G): ----- ----- ----- 1.425 ----- ----- RESID 47 (A): ----- 0.088 -0.089 -0.532 -0.618 ----- RESID 48 (R): 0.863 -0.532 -0.806 1.093 -0.155 -0.252 RESID 49 (Q): -0.724 0.194 -0.022 -1.074 -1.701 0.841 RESID 50 (V): -2.337 -0.048 -0.364 -0.321 2.016 0.311 RESID 51 (L): 0.376 -0.333 0.118 1.129 -0.898 0.680 RESID 52 (R): -1.801 0.074 -0.660 0.166 1.722 0.269 RESID 53 (V): -3.708 0.200 -0.035 -0.541 3.208 -0.035 RESID 54 (Q): -3.057 0.408 0.259 -1.486 1.264 0.383 RESID 55 (G): 0.691 ----- 1.063 2.600 ----- 0.204 RESID 56 (A): 0.096 -0.310 1.622 0.525 -0.850 0.945 RESID 57 (R): -2.843 0.387 -0.071 -3.949 2.211 0.788 RESID 59 (G): ----- ----- 0.430 0.857 ----- ----- RESID 60 (D): -3.458 0.018 1.161 -0.179 0.130 -0.157 RESID 61 (A): 2.307 -0.402 -0.414 0.774 -0.562 -0.118 RESID 62 (G): -0.609 ----- -1.130 0.068 ----- 0.536 RESID 63 (E): 0.017 -0.260 0.012 0.111 0.624 0.514 RESID 64 (Y): 5.106 0.767 -0.747 -0.744 -0.416 1.476 RESID 65 (L): 2.859 0.023 -1.109 -0.613 1.534 0.785 RESID 66 (C): -1.208 -0.250 -1.658 0.210 0.710 0.321 RESID 67 (D): 0.113 0.235 -1.168 0.268 2.073 0.776 RESID 68 (A): -0.507 0.270 -1.084 0.509 2.580 0.108 RESID 69 (P): ----- -0.017 0.571 1.305 -0.153 ----- RESID 70 (Q): -0.338 0.027 -0.817 -1.058 -0.281 0.764 RESID 71 (D): -0.563 0.117 -1.528 0.264 1.889 -0.069 RESID 72 (S): -4.967 0.501 0.301 -0.119 0.356 -0.349 RESID 73 (R): -1.620 0.004 -1.056 -1.661 0.842 0.364 RESID 74 (I): -2.790 0.120 0.177 -0.710 1.308 -0.362 RESID 75 (F): 2.871 0.267 -0.447 -0.609 -0.337 0.778 RESID 76 (L): 1.483 0.278 0.173 -0.269 -0.410 0.397 RESID 77 (V): 3.231 -0.016 0.789 0.158 -0.385 0.900 RESID 78 (S): 1.568 0.021 -0.679 -1.042 0.992 0.466 RESID 79 (V): -2.647 -0.152 -1.195 -0.640 1.730 -0.182 RESID 80 (E): 0.972 0.176 -1.324 -1.731 1.759 -0.033 RESID 81 (E): 0.264 -0.212 -0.756 0.082 -0.405 0.413 DATA CS_STAT_INFO N RMS: 2.199 ppm Count: 70 Average Difference: 0.088 +/- 2.213 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 87 Average Difference: -0.066 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 77 Average Difference: 0.343 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 0.948 ppm Count: 78 Average Difference: 0.168 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 68 Average Difference: -0.538 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 70 Average Difference: -0.338 +/- 0.459 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 119.960 1.322 RESID 2 (T): HA 4.463 4.463 4.120 0.343 RESID 2 (T): C 173.255 173.255 174.061 -0.806 RESID 2 (T): CA 62.056 62.056 62.264 -0.208 RESID 2 (T): CB 70.955 70.955 66.744 4.211 RESID 2 (T): H 8.319 8.319 8.384 -0.065 RESID 3 (R): N 127.535 127.535 126.204 1.331 RESID 3 (R): HA 5.083 5.083 4.548 0.535 RESID 3 (R): C 175.694 175.694 175.681 0.013 RESID 3 (R): CA 55.236 55.236 56.302 -1.066 RESID 3 (R): CB 30.776 30.776 31.224 -0.448 RESID 3 (R): H 8.958 8.958 7.897 1.061 RESID 4 (V): N 125.495 125.495 124.087 1.408 RESID 4 (V): HA 4.332 4.332 4.341 -0.009 RESID 4 (V): C 173.365 173.365 174.439 -1.074 RESID 4 (V): CA 61.473 61.473 60.609 0.864 RESID 4 (V): CB 35.854 35.854 35.149 0.705 RESID 4 (V): H 8.812 8.812 8.381 0.431 RESID 5 (R): N 127.554 127.554 128.750 -1.196 RESID 5 (R): HA 5.175 5.175 4.585 0.590 RESID 5 (R): C 175.694 175.694 175.411 0.283 RESID 5 (R): CA 54.373 54.373 56.042 -1.669 RESID 5 (R): CB 31.679 31.679 31.220 0.459 RESID 5 (R): H 8.712 8.712 8.714 -0.002 RESID 6 (S): N 120.281 120.281 120.130 0.151 RESID 6 (S): HA 4.762 4.762 4.826 -0.064 RESID 6 (S): C 173.555 173.555 172.871 0.684 RESID 6 (S): CA 56.428 56.428 57.094 -0.666 RESID 6 (S): CB 65.450 65.450 65.979 -0.529 RESID 6 (S): H 8.669 8.669 8.845 -0.176 RESID 7 (T): N 117.885 117.885 114.157 3.728 RESID 7 (T): HA 4.847 4.847 5.466 -0.619 RESID 7 (T): C 172.748 172.748 173.611 -0.863 RESID 7 (T): CA 59.436 59.436 58.181 1.255 RESID 7 (T): CB 69.938 69.938 69.420 0.518 RESID 7 (T): H 8.362 8.362 8.265 0.097 RESID 8 (P): HA 4.060 4.060 4.362 -0.302 RESID 8 (P): C 177.966 177.966 176.380 1.586 RESID 8 (P): CA 63.484 63.484 62.729 0.755 RESID 8 (P): CB 30.986 30.986 29.976 1.010 RESID 9 (G): N 114.800 114.800 110.932 3.868 RESID 9 (G): C 174.870 174.870 173.227 1.643 RESID 9 (G): CA 45.147 45.147 45.313 -0.166 RESID 9 (G): H 9.824 9.824 8.283 1.541 RESID 10 (G): N 109.721 109.721 108.913 0.808 RESID 10 (G): C 171.924 171.924 171.963 -0.039 RESID 10 (G): CA 43.913 43.913 45.153 -1.240 RESID 10 (G): H 8.172 8.172 7.764 0.408 RESID 11 (D): N 119.275 119.275 119.903 -0.628 RESID 11 (D): HA 5.316 5.316 4.746 0.570 RESID 11 (D): C 176.185 176.185 175.416 0.769 RESID 11 (D): CA 53.404 53.404 53.211 0.193 RESID 11 (D): CB 41.309 41.309 41.390 -0.081 RESID 11 (D): H 8.442 8.442 8.138 0.304 RESID 12 (L): N 125.431 125.431 123.463 1.968 RESID 12 (L): HA 4.426 4.426 4.378 0.048 RESID 12 (L): C 174.934 174.934 175.408 -0.474 RESID 12 (L): CA 53.697 53.697 54.942 -1.245 RESID 12 (L): CB 44.170 44.170 43.712 0.458 RESID 12 (L): H 8.889 8.889 8.375 0.514 RESID 13 (E): N 126.203 126.203 126.875 -0.672 RESID 13 (E): HA 4.901 4.901 4.740 0.161 RESID 13 (E): C 173.555 173.555 175.176 -1.621 RESID 13 (E): CA 55.168 55.168 54.840 0.327 RESID 13 (E): CB 32.489 32.489 31.683 0.806 RESID 13 (E): H 8.469 8.469 8.423 0.046 RESID 14 (L): N 127.480 127.480 129.589 -2.109 RESID 14 (L): HA 4.222 4.222 4.537 -0.315 RESID 14 (L): C 174.221 174.221 175.572 -1.351 RESID 14 (L): CA 52.900 52.900 54.105 -1.204 RESID 14 (L): CB 40.861 40.861 41.836 -0.975 RESID 14 (L): H 9.082 9.082 8.687 0.395 RESID 15 (V): N 122.038 122.038 126.037 -3.999 RESID 15 (V): HA 4.761 4.761 4.540 0.221 RESID 15 (V): C 175.330 175.330 176.150 -0.820 RESID 15 (V): CA 61.468 61.468 61.844 -0.376 RESID 15 (V): CB 33.749 33.749 32.015 1.734 RESID 15 (V): H 8.105 8.105 8.534 -0.429 RESID 16 (V): N 127.741 127.741 127.870 -0.129 RESID 16 (V): HA 4.285 4.285 4.661 -0.376 RESID 16 (V): C 173.555 173.555 175.619 -2.064 RESID 16 (V): CA 61.020 61.020 61.871 -0.851 RESID 16 (V): CB 35.604 35.604 32.969 2.635 RESID 16 (V): H 9.335 9.335 8.803 0.532 RESID 17 (H): N 126.695 126.695 124.673 2.022 RESID 17 (H): HA 5.023 5.023 4.660 0.363 RESID 17 (H): C 175.710 175.710 174.557 1.153 RESID 17 (H): CA 55.225 55.225 55.504 -0.279 RESID 17 (H): CB 30.418 30.418 29.512 0.906 RESID 17 (H): H 8.710 8.710 8.918 -0.208 RESID 18 (L): N 124.981 124.981 122.370 2.611 RESID 18 (L): HA 4.311 4.311 4.194 0.117 RESID 18 (L): C 177.357 177.357 177.994 -0.637 RESID 18 (L): CA 54.162 54.162 55.118 -0.956 RESID 18 (L): CB 43.005 43.005 42.731 0.274 RESID 18 (L): H 8.941 8.941 7.597 1.344 RESID 19 (S): N 116.428 116.428 118.972 -2.544 RESID 19 (S): HA 4.280 4.280 4.479 -0.199 RESID 19 (S): C 174.348 174.348 174.626 -0.278 RESID 19 (S): CA 59.696 59.696 58.269 1.427 RESID 19 (S): CB 63.364 63.364 62.686 0.678 RESID 19 (S): H 9.513 9.513 8.651 0.862 RESID 20 (G): N 107.975 107.975 114.371 -6.396 RESID 20 (G): C 171.306 171.306 173.282 -1.976 RESID 20 (G): CA 44.193 44.193 43.031 1.163 RESID 20 (G): H 7.532 7.532 7.969 -0.437 RESID 21 (P): HA 4.363 4.363 4.325 0.038 RESID 21 (P): C 177.141 177.141 176.989 0.152 RESID 21 (P): CA 63.096 63.096 63.978 -0.882 RESID 21 (P): CB 32.105 32.105 32.179 -0.074 RESID 22 (G): N 107.827 107.827 106.411 1.416 RESID 22 (G): C 173.270 173.270 173.977 -0.707 RESID 22 (G): CA 45.013 45.013 44.499 0.514 RESID 22 (G): H 8.264 8.264 7.838 0.426 RESID 23 (G): N 108.700 108.700 111.987 -3.287 RESID 23 (G): C 170.292 170.292 173.590 -3.298 RESID 23 (G): CA 43.573 43.573 44.965 -1.393 RESID 23 (G): H 7.797 7.797 8.613 -0.816 RESID 24 (P): HA 4.574 4.574 4.498 0.076 RESID 24 (P): C 175.331 175.331 175.788 -0.457 RESID 24 (P): CA 62.105 62.105 62.018 0.087 RESID 24 (P): CB 34.842 34.842 32.995 1.847 RESID 25 (V): N 121.565 121.565 119.693 1.872 RESID 25 (V): HA 4.662 4.662 3.953 0.709 RESID 25 (V): C 175.742 175.742 175.778 -0.036 RESID 25 (V): CA 61.384 61.384 62.336 -0.952 RESID 25 (V): CB 32.971 32.971 32.414 0.557 RESID 25 (V): H 8.579 8.579 8.005 0.574 RESID 26 (R): N 127.876 127.876 125.746 2.130 RESID 26 (R): HA 4.582 4.582 4.403 0.179 RESID 26 (R): C 173.144 173.144 175.067 -1.923 RESID 26 (R): CA 54.861 54.861 55.031 -0.170 RESID 26 (R): CB 34.589 34.589 31.109 3.480 RESID 26 (R): H 8.856 8.856 8.305 0.551 RESID 27 (W): N 121.571 121.571 124.901 -3.330 RESID 27 (W): HA 5.986 5.986 5.254 0.732 RESID 27 (W): C 175.932 175.932 175.728 0.204 RESID 27 (W): CA 55.504 55.504 55.691 -0.187 RESID 27 (W): CB 32.584 32.584 31.418 1.166 RESID 27 (W): H 8.858 8.858 8.531 0.327 RESID 28 (Y): N 118.451 118.451 122.006 -3.555 RESID 28 (Y): HA 5.332 5.332 5.057 0.275 RESID 28 (Y): C 175.108 175.108 174.714 0.394 RESID 28 (Y): CA 55.924 55.924 57.090 -1.166 RESID 28 (Y): CB 43.194 43.194 41.169 2.025 RESID 28 (Y): H 9.605 9.605 8.730 0.875 RESID 29 (K): N 120.638 120.638 124.622 -3.984 RESID 29 (K): HA 4.790 4.790 4.898 -0.108 RESID 29 (K): C 176.565 176.565 176.980 -0.415 RESID 29 (K): CA 54.496 54.496 53.761 0.735 RESID 29 (K): CB 35.345 35.345 33.818 1.527 RESID 29 (K): H 9.055 9.055 8.845 0.210 RESID 30 (D): N 131.009 131.009 127.640 3.369 RESID 30 (D): HA 4.446 4.446 4.270 0.176 RESID 30 (D): C 176.344 176.344 176.100 0.244 RESID 30 (D): CA 55.846 55.846 55.538 0.308 RESID 30 (D): CB 40.289 40.289 40.439 -0.150 RESID 30 (D): H 10.006 10.006 8.618 1.388 RESID 31 (G): N 102.658 102.658 104.021 -1.363 RESID 31 (G): C 173.809 173.809 173.701 0.108 RESID 31 (G): CA 45.127 45.127 44.962 0.165 RESID 31 (G): H 8.903 8.903 8.646 0.257 RESID 32 (E): N 121.796 121.796 122.033 -0.237 RESID 32 (E): HA 4.742 4.742 4.710 0.032 RESID 32 (E): C 175.789 175.789 175.759 0.030 RESID 32 (E): CA 54.496 54.496 54.751 -0.255 RESID 32 (E): CB 31.161 31.161 31.472 -0.311 RESID 32 (E): H 8.152 8.152 7.921 0.231 RESID 33 (R): N 126.589 126.589 124.912 1.677 RESID 33 (R): HA 3.927 3.927 4.437 -0.510 RESID 33 (R): C 176.296 176.296 175.343 0.953 RESID 33 (R): CA 56.344 56.344 56.097 0.247 RESID 33 (R): CB 29.803 29.803 30.450 -0.647 RESID 33 (R): H 8.928 8.928 8.720 0.208 RESID 34 (L): N 127.490 127.490 122.398 5.092 RESID 34 (L): HA 4.597 4.597 4.512 0.085 RESID 34 (L): C 175.361 175.361 176.227 -0.866 RESID 34 (L): CA 53.656 53.656 53.595 0.061 RESID 34 (L): CB 44.501 44.501 42.825 1.676 RESID 34 (L): H 8.668 8.668 7.893 0.775 RESID 35 (A): N 124.016 124.016 124.041 -0.025 RESID 35 (A): HA 4.549 4.549 4.655 -0.106 RESID 35 (A): C 175.757 175.757 176.653 -0.896 RESID 35 (A): CA 50.039 50.039 50.939 -0.900 RESID 35 (A): CB 21.822 21.822 21.181 0.641 RESID 35 (A): H 8.177 8.177 8.202 -0.025 RESID 36 (S): N 114.574 114.574 118.370 -3.796 RESID 36 (S): HA 4.440 4.440 4.591 -0.151 RESID 36 (S): C 174.005 174.005 174.464 -0.459 RESID 36 (S): CA 57.610 57.610 58.624 -1.014 RESID 36 (S): CB 62.056 62.056 62.571 -0.515 RESID 36 (S): H 8.444 8.444 8.650 -0.206 RESID 37 (Q): N 126.057 126.057 125.527 0.530 RESID 37 (Q): HA 4.452 4.452 4.544 -0.092 RESID 37 (Q): C 175.599 175.599 176.712 -1.113 RESID 37 (Q): CA 55.433 55.433 54.055 1.378 RESID 37 (Q): CB 29.970 29.970 30.627 -0.657 RESID 37 (Q): H 8.477 8.477 8.176 0.301 RESID 39 (R): HA 4.228 4.228 4.143 0.085 RESID 39 (R): C 174.776 174.776 176.485 -1.709 RESID 39 (R): CA 57.143 57.143 58.071 -0.928 RESID 39 (R): CB 30.504 30.504 30.888 -0.384 RESID 40 (V): N 119.931 119.931 119.635 0.296 RESID 40 (V): HA 4.602 4.602 4.668 -0.066 RESID 40 (V): C 174.854 174.854 174.671 0.183 RESID 40 (V): CA 61.663 61.663 61.232 0.431 RESID 40 (V): CB 32.800 32.800 30.912 1.888 RESID 40 (V): H 7.662 7.662 8.041 -0.379 RESID 41 (Q): N 125.689 125.689 127.056 -1.367 RESID 41 (Q): HA 4.531 4.531 4.622 -0.091 RESID 41 (Q): C 173.952 173.952 174.662 -0.710 RESID 41 (Q): CA 53.656 53.656 54.493 -0.837 RESID 41 (Q): CB 31.817 31.817 30.076 1.741 RESID 41 (Q): H 8.937 8.937 8.625 0.312 RESID 42 (L): N 123.562 123.562 126.911 -3.349 RESID 42 (L): HA 4.984 4.984 4.933 0.051 RESID 42 (L): C 176.565 176.565 176.792 -0.227 RESID 42 (L): CA 52.931 52.931 53.748 -0.817 RESID 42 (L): CB 42.474 42.474 43.039 -0.565 RESID 42 (L): H 8.231 8.231 8.628 -0.397 RESID 43 (E): N 124.016 124.016 125.203 -1.187 RESID 43 (E): HA 4.656 4.656 4.542 0.114 RESID 43 (E): C 175.346 175.346 174.592 0.754 RESID 43 (E): CA 54.723 54.723 54.736 -0.013 RESID 43 (E): CB 32.841 32.841 31.557 1.284 RESID 43 (E): H 9.309 9.309 8.184 1.125 RESID 44 (Q): N 125.220 125.220 126.789 -1.569 RESID 44 (Q): HA 4.928 4.928 4.320 0.608 RESID 44 (Q): C 174.332 174.332 174.635 -0.303 RESID 44 (Q): CA 54.832 54.832 55.970 -1.138 RESID 44 (Q): CB 30.726 30.726 29.297 1.429 RESID 44 (Q): H 8.825 8.825 8.729 0.096 RESID 45 (A): N 129.999 129.999 129.526 0.473 RESID 45 (A): HA 4.672 4.672 4.640 0.032 RESID 45 (A): C 177.056 177.056 175.947 1.109 RESID 45 (A): CA 50.716 50.716 51.116 -0.400 RESID 45 (A): CB 18.798 18.798 22.573 -3.775 RESID 45 (A): H 8.636 8.636 8.297 0.339 RESID 46 (G): CA 46.885 46.885 45.226 1.659 RESID 47 (A): HA 4.183 4.183 3.960 0.223 RESID 47 (A): C 176.586 176.586 176.635 -0.049 RESID 47 (A): CA 53.068 53.068 53.765 -0.697 RESID 47 (A): CB 18.714 18.714 17.653 1.061 RESID 48 (R): N 119.282 119.282 124.343 -5.061 RESID 48 (R): HA 4.635 4.635 4.453 0.182 RESID 48 (R): C 174.348 174.348 175.324 -0.976 RESID 48 (R): CA 55.672 55.672 55.888 -0.216 RESID 48 (R): CB 31.413 31.413 30.381 1.032 RESID 48 (R): H 7.725 7.725 7.715 0.010 RESID 49 (Q): N 125.499 125.499 126.152 -0.653 RESID 49 (Q): HA 4.961 4.961 4.727 0.234 RESID 49 (Q): C 174.427 174.427 174.585 -0.158 RESID 49 (Q): CA 53.404 53.404 53.879 -0.475 RESID 49 (Q): CB 30.133 30.133 31.675 -1.542 RESID 49 (Q): H 9.086 9.086 8.023 1.063 RESID 50 (V): N 121.957 121.957 123.769 -1.812 RESID 50 (V): HA 5.185 5.185 5.106 0.079 RESID 50 (V): C 173.714 173.714 174.373 -0.659 RESID 50 (V): CA 60.314 60.314 60.419 -0.105 RESID 50 (V): CB 36.154 36.154 33.927 2.227 RESID 50 (V): H 8.687 8.687 8.326 0.361 RESID 51 (L): N 129.580 129.580 129.603 -0.023 RESID 51 (L): HA 4.389 4.389 4.340 0.049 RESID 51 (L): C 174.427 174.427 174.154 0.273 RESID 51 (L): CA 53.536 53.536 52.951 0.585 RESID 51 (L): CB 42.056 42.056 42.402 -0.346 RESID 51 (L): H 8.380 8.380 8.005 0.375 RESID 52 (R): N 125.706 125.706 127.727 -2.021 RESID 52 (R): HA 5.255 5.255 5.013 0.242 RESID 52 (R): C 174.981 174.981 174.888 0.093 RESID 52 (R): CA 53.992 53.992 54.229 -0.237 RESID 52 (R): CB 33.497 33.497 31.618 1.879 RESID 52 (R): H 8.956 8.956 8.379 0.577 RESID 53 (V): N 123.212 123.212 125.838 -2.626 RESID 53 (V): HA 4.619 4.619 4.229 0.390 RESID 53 (V): C 175.124 175.124 174.956 0.168 RESID 53 (V): CA 61.092 61.092 61.702 -0.610 RESID 53 (V): CB 34.527 34.527 31.630 2.897 RESID 53 (V): H 8.511 8.511 8.215 0.296 RESID 54 (Q): N 126.653 126.653 129.105 -2.452 RESID 54 (Q): HA 4.518 4.518 4.056 0.462 RESID 54 (Q): C 176.296 176.296 175.935 0.361 RESID 54 (Q): CA 55.022 55.022 56.521 -1.499 RESID 54 (Q): CB 29.749 29.749 28.368 1.381 RESID 54 (Q): H 8.509 8.509 8.296 0.213 RESID 55 (G): N 114.559 114.559 113.008 1.551 RESID 55 (G): C 174.585 174.585 173.085 1.500 RESID 55 (G): CA 47.319 47.319 44.791 2.528 RESID 55 (G): H 8.420 8.420 8.167 0.253 RESID 56 (A): N 122.793 122.793 123.681 -0.888 RESID 56 (A): HA 4.088 4.088 4.307 -0.219 RESID 56 (A): C 177.120 177.120 175.481 1.639 RESID 56 (A): CA 53.051 53.051 52.960 0.091 RESID 56 (A): CB 18.051 18.051 18.348 -0.297 RESID 56 (A): H 8.977 8.977 7.902 1.075 RESID 57 (R): N 122.118 122.118 124.292 -2.174 RESID 57 (R): HA 4.751 4.751 4.433 0.318 RESID 57 (R): C 177.231 177.231 175.646 1.585 RESID 57 (R): CA 53.236 53.236 57.334 -4.098 RESID 57 (R): CB 33.526 33.526 32.383 1.143 RESID 57 (R): H 9.709 9.709 8.831 0.878 RESID 59 (G): C 174.202 174.202 174.667 -0.465 RESID 59 (G): CA 45.899 45.899 45.025 0.874 RESID 60 (D): N 116.489 116.489 121.120 -4.631 RESID 60 (D): HA 4.671 4.671 4.646 0.025 RESID 60 (D): C 176.692 176.692 175.731 0.961 RESID 60 (D): CA 54.854 54.854 55.390 -0.536 RESID 60 (D): CB 41.130 41.130 40.909 0.221 RESID 60 (D): H 8.300 8.300 8.206 0.094 RESID 61 (A): N 122.793 122.793 122.673 0.120 RESID 61 (A): HA 4.105 4.105 4.585 -0.480 RESID 61 (A): C 176.581 176.581 176.610 -0.029 RESID 61 (A): CA 52.732 52.732 52.989 -0.257 RESID 61 (A): CB 19.806 19.806 18.616 1.190 RESID 61 (A): H 7.551 7.551 7.214 0.337 RESID 62 (G): N 108.029 108.029 111.658 -3.629 RESID 62 (G): C 171.274 171.274 172.575 -1.301 RESID 62 (G): CA 44.826 44.826 44.987 -0.161 RESID 62 (G): H 8.720 8.720 7.731 0.989 RESID 63 (E): N 122.343 122.343 120.921 1.422 RESID 63 (E): HA 5.134 5.134 5.107 0.027 RESID 63 (E): C 175.900 175.900 175.811 0.089 RESID 63 (E): CA 55.309 55.309 56.081 -0.773 RESID 63 (E): CB 31.183 31.183 29.506 1.677 RESID 63 (E): H 9.038 9.038 8.624 0.414 RESID 64 (Y): N 128.776 128.776 124.822 3.954 RESID 64 (Y): HA 5.769 5.769 5.207 0.562 RESID 64 (Y): C 174.157 174.157 175.805 -1.648 RESID 64 (Y): CA 56.596 56.596 57.061 -0.465 RESID 64 (Y): CB 40.857 40.857 39.560 1.297 RESID 64 (Y): H 9.984 9.984 9.001 0.983 RESID 65 (L): N 125.560 125.560 126.414 -0.854 RESID 65 (L): HA 5.360 5.360 4.776 0.584 RESID 65 (L): C 174.617 174.617 176.235 -1.618 RESID 65 (L): CA 53.294 53.294 54.036 -0.742 RESID 65 (L): CB 46.296 46.296 42.828 3.468 RESID 65 (L): H 9.385 9.385 9.042 0.343 RESID 66 (C): N 127.135 127.135 128.513 -1.378 RESID 66 (C): HA 3.994 3.994 3.820 0.174 RESID 66 (C): C 172.383 172.383 175.312 -2.929 RESID 66 (C): CA 57.828 57.828 59.357 -1.529 RESID 66 (C): CB 26.535 26.535 25.605 0.930 RESID 66 (C): H 9.102 9.102 9.005 0.097 RESID 67 (D): N 129.420 129.420 127.841 1.579 RESID 67 (D): HA 4.953 4.953 4.298 0.655 RESID 67 (D): C 173.128 173.128 175.417 -2.289 RESID 67 (D): CA 53.459 53.459 56.373 -2.914 RESID 67 (D): CB 44.249 44.249 41.600 2.649 RESID 67 (D): H 9.296 9.296 8.470 0.826 RESID 68 (A): N 129.162 129.162 120.003 9.159 RESID 68 (A): HA 5.054 5.054 4.115 0.939 RESID 68 (A): C 175.108 175.108 176.161 -1.053 RESID 68 (A): CA 49.404 49.404 52.050 -2.646 RESID 68 (A): CB 21.402 21.402 18.099 3.303 RESID 68 (A): H 8.179 8.179 8.084 0.095 RESID 69 (P): HA 4.165 4.165 4.475 -0.310 RESID 69 (P): C 177.840 177.840 175.898 1.942 RESID 69 (P): CA 65.906 65.906 63.461 2.445 RESID 69 (P): CB 31.744 31.744 30.441 1.303 RESID 70 (Q): N 113.851 113.851 119.228 -5.377 RESID 70 (Q): HA 4.363 4.363 4.347 0.016 RESID 70 (Q): C 174.744 174.744 174.546 0.198 RESID 70 (Q): CA 55.239 55.239 56.789 -1.550 RESID 70 (Q): CB 29.355 29.355 30.340 -0.985 RESID 70 (Q): H 9.053 9.053 7.855 1.198 RESID 71 (D): N 118.081 118.081 118.939 -0.858 RESID 71 (D): HA 4.824 4.824 4.706 0.118 RESID 71 (D): C 173.017 173.017 174.555 -1.538 RESID 71 (D): CA 53.992 53.992 53.715 0.277 RESID 71 (D): CB 44.449 44.449 42.378 2.071 RESID 71 (D): H 7.336 7.336 7.970 -0.634 RESID 72 (S): N 114.356 114.356 117.807 -3.451 RESID 72 (S): HA 5.209 5.209 4.858 0.351 RESID 72 (S): C 174.189 174.189 174.662 -0.473 RESID 72 (S): CA 57.604 57.604 58.144 -0.540 RESID 72 (S): CB 64.697 64.697 63.787 0.910 RESID 72 (S): H 8.161 8.161 8.273 -0.112 RESID 73 (R): N 122.793 122.793 124.208 -1.415 RESID 73 (R): HA 4.696 4.696 4.725 -0.029 RESID 73 (R): C 173.460 173.460 174.647 -1.187 RESID 73 (R): CA 53.404 53.404 54.071 -0.667 RESID 73 (R): CB 33.600 33.600 32.990 0.610 RESID 73 (R): H 8.592 8.592 8.546 0.046 RESID 74 (I): N 122.343 122.343 123.214 -0.871 RESID 74 (I): HA 5.154 5.154 4.479 0.675 RESID 74 (I): C 175.266 175.266 175.148 0.118 RESID 74 (I): CA 59.620 59.620 61.108 -1.488 RESID 74 (I): CB 40.889 40.889 39.301 1.588 RESID 74 (I): H 8.262 8.262 8.706 -0.444 RESID 75 (F): N 126.428 126.428 125.449 0.979 RESID 75 (F): HA 5.524 5.524 5.176 0.348 RESID 75 (F): C 174.680 174.680 175.447 -0.767 RESID 75 (F): CA 55.570 55.570 56.562 -0.992 RESID 75 (F): CB 42.186 42.186 40.164 2.022 RESID 75 (F): H 9.932 9.932 8.908 1.024 RESID 76 (L): N 126.068 126.068 127.252 -1.184 RESID 76 (L): HA 5.124 5.124 4.509 0.615 RESID 76 (L): C 176.138 176.138 176.117 0.021 RESID 76 (L): CA 53.799 53.799 54.473 -0.674 RESID 76 (L): CB 41.851 41.851 41.241 0.610 RESID 76 (L): H 9.091 9.091 8.884 0.207 RESID 77 (V): N 129.130 129.130 127.240 1.890 RESID 77 (V): HA 5.109 5.109 4.509 0.600 RESID 77 (V): C 176.597 176.597 175.962 0.635 RESID 77 (V): CA 61.384 61.384 62.591 -1.207 RESID 77 (V): CB 33.846 33.846 32.674 1.172 RESID 77 (V): H 9.408 9.408 8.131 1.277 RESID 78 (S): N 124.016 124.016 125.871 -1.855 RESID 78 (S): HA 4.908 4.908 4.783 0.125 RESID 78 (S): C 172.431 172.431 172.929 -0.498 RESID 78 (S): CA 56.344 56.344 57.148 -0.804 RESID 78 (S): CB 65.164 65.164 63.650 1.514 RESID 78 (S): H 9.125 9.125 9.058 0.067 RESID 79 (V): N 124.402 124.402 126.785 -2.383 RESID 79 (V): HA 4.535 4.535 4.286 0.249 RESID 79 (V): C 174.744 174.744 175.916 -1.172 RESID 79 (V): CA 61.028 61.028 61.873 -0.845 RESID 79 (V): CB 32.741 32.741 30.538 2.203 RESID 79 (V): H 8.638 8.638 8.809 -0.171 RESID 80 (E): N 124.145 124.145 125.862 -1.717 RESID 80 (E): HA 4.561 4.561 4.618 -0.057 RESID 80 (E): C 174.839 174.839 174.872 -0.033 RESID 80 (E): CA 54.664 54.664 54.811 -0.147 RESID 80 (E): CB 32.237 32.237 32.205 0.032 RESID 80 (E): H 8.281 8.281 8.793 -0.512 RESID 81 (E): N 123.244 123.244 119.061 4.183 RESID 81 (E): HA 4.439 4.439 4.102 0.337 RESID 81 (E): C 173.841 173.841 174.357 -0.516 RESID 81 (E): CA 54.611 54.611 55.756 -1.145 RESID 81 (E): CB 29.046 29.046 29.081 -0.035 RESID 81 (E): H 8.656 8.656 8.676 -0.020 N HA C CA CB H RESID 3 (R): 1.331 0.535 0.013 -1.066 -0.448 1.061 RESID 4 (V): 1.408 -0.009 -1.074 0.864 0.705 0.431 RESID 5 (R): -1.196 0.590 0.283 -1.669 0.459 -0.002 RESID 6 (S): 0.151 -0.064 0.684 -0.666 -0.529 -0.176 RESID 7 (T): 3.728 -0.619 -0.863 1.255 0.518 0.097 RESID 8 (P): ----- -0.302 1.586 0.755 1.010 ----- RESID 9 (G): 3.868 ----- 1.643 -0.166 ----- 1.541 RESID 10 (G): 0.808 ----- -0.039 -1.240 ----- 0.408 RESID 11 (D): -0.628 0.570 0.769 0.193 -0.081 0.304 RESID 12 (L): 1.968 0.048 -0.474 -1.245 0.458 0.514 RESID 13 (E): -0.672 0.161 -1.621 0.327 0.806 0.046 RESID 14 (L): -2.109 -0.315 -1.351 -1.204 -0.975 0.395 RESID 15 (V): -3.999 0.221 -0.820 -0.376 1.734 -0.429 RESID 16 (V): -0.129 -0.376 -2.064 -0.851 2.635 0.532 RESID 17 (H): 2.022 0.363 1.153 -0.279 0.906 -0.208 RESID 18 (L): 2.611 0.117 -0.637 -0.956 0.274 1.344 RESID 19 (S): -2.544 -0.199 -0.278 1.427 0.678 0.862 RESID 20 (G): -6.396 ----- -1.976 1.163 ----- -0.437 RESID 21 (P): ----- 0.038 0.152 -0.882 -0.074 ----- RESID 22 (G): 1.416 ----- -0.707 0.514 ----- 0.426 RESID 23 (G): -3.287 ----- -3.298 -1.393 ----- -0.816 RESID 24 (P): ----- 0.076 -0.457 0.087 1.847 ----- RESID 25 (V): 1.872 0.709 -0.036 -0.952 0.557 0.574 RESID 26 (R): 2.130 0.179 -1.923 -0.170 3.480 0.551 RESID 27 (W): -3.330 0.732 0.204 -0.187 1.166 0.327 RESID 28 (Y): -3.555 0.275 0.394 -1.166 2.025 0.875 RESID 29 (K): -3.984 -0.108 -0.415 0.735 1.527 0.210 RESID 30 (D): 3.369 0.176 0.244 0.308 -0.150 1.388 RESID 31 (G): -1.363 ----- 0.108 0.165 ----- 0.257 RESID 32 (E): -0.237 0.032 0.030 -0.255 -0.311 0.231 RESID 33 (R): 1.677 -0.510 0.953 0.247 -0.647 0.208 RESID 34 (L): 5.092 0.085 -0.866 0.061 1.676 0.775 RESID 35 (A): -0.025 -0.106 -0.896 -0.900 0.641 -0.025 RESID 36 (S): -3.796 -0.151 -0.459 -1.014 -0.515 -0.206 RESID 37 (Q): 0.530 -0.092 -1.113 1.378 -0.657 0.301 RESID 39 (R): ----- 0.085 -1.709 -0.928 -0.384 ----- RESID 40 (V): 0.296 -0.066 0.183 0.431 1.888 -0.379 RESID 41 (Q): -1.367 -0.091 -0.710 -0.837 1.741 0.312 RESID 42 (L): -3.349 0.051 -0.227 -0.817 -0.565 -0.397 RESID 43 (E): -1.187 0.114 0.754 -0.013 1.284 1.125 RESID 44 (Q): -1.569 0.608 -0.303 -1.138 1.429 0.096 RESID 45 (A): 0.473 0.032 1.109 -0.400 -3.775 0.339 RESID 46 (G): ----- ----- ----- 1.659 ----- ----- RESID 47 (A): ----- 0.223 -0.049 -0.697 1.061 ----- RESID 48 (R): -5.061 0.182 -0.976 -0.216 1.032 0.010 RESID 49 (Q): -0.653 0.234 -0.158 -0.475 -1.542 1.063 RESID 50 (V): -1.812 0.079 -0.659 -0.105 2.227 0.361 RESID 51 (L): -0.023 0.049 0.273 0.585 -0.346 0.375 RESID 52 (R): -2.021 0.242 0.093 -0.237 1.879 0.577 RESID 53 (V): -2.626 0.390 0.168 -0.610 2.897 0.296 RESID 54 (Q): -2.452 0.462 0.361 -1.499 1.381 0.213 RESID 55 (G): 1.551 ----- 1.500 2.528 ----- 0.253 RESID 56 (A): -0.888 -0.219 1.639 0.091 -0.297 1.075 RESID 57 (R): -2.174 0.318 1.585 -4.098 1.143 0.878 RESID 59 (G): ----- ----- -0.465 0.874 ----- ----- RESID 60 (D): -4.631 0.025 0.961 -0.536 0.221 0.094 RESID 61 (A): 0.120 -0.480 -0.029 -0.257 1.190 0.337 RESID 62 (G): -3.629 ----- -1.301 -0.161 ----- 0.989 RESID 63 (E): 1.422 0.027 0.089 -0.773 1.677 0.414 RESID 64 (Y): 3.954 0.562 -1.648 -0.465 1.297 0.983 RESID 65 (L): -0.854 0.584 -1.618 -0.742 3.468 0.343 RESID 66 (C): -1.378 0.174 -2.929 -1.529 0.930 0.097 RESID 67 (D): 1.579 0.655 -2.289 -2.914 2.649 0.826 RESID 68 (A): 9.159 0.939 -1.053 -2.646 3.303 0.095 RESID 69 (P): ----- -0.310 1.942 2.445 1.303 ----- RESID 70 (Q): -5.377 0.016 0.198 -1.550 -0.985 1.198 RESID 71 (D): -0.858 0.118 -1.538 0.277 2.071 -0.634 RESID 72 (S): -3.451 0.351 -0.473 -0.540 0.910 -0.112 RESID 73 (R): -1.415 -0.029 -1.187 -0.667 0.610 0.046 RESID 74 (I): -0.871 0.675 0.118 -1.488 1.588 -0.444 RESID 75 (F): 0.979 0.348 -0.767 -0.992 2.022 1.024 RESID 76 (L): -1.184 0.615 0.021 -0.674 0.610 0.207 RESID 77 (V): 1.890 0.600 0.635 -1.207 1.172 1.277 RESID 78 (S): -1.855 0.125 -0.498 -0.804 1.514 0.067 RESID 79 (V): -2.383 0.249 -1.172 -0.845 2.203 -0.171 RESID 80 (E): -1.717 -0.057 -0.033 -0.147 0.032 -0.512 RESID 81 (E): 4.183 0.337 -0.516 -1.145 -0.035 -0.020 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 70 Average Difference: 0.445 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 87 Average Difference: -0.108 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 77 Average Difference: 0.320 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 78 Average Difference: 0.393 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.589 ppm Count: 68 Average Difference: -0.908 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 70 Average Difference: -0.337 +/- 0.521 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 121.282 121.282 115.365 5.917 RESID 2 (T): HA 4.463 4.463 4.453 0.010 RESID 2 (T): C 173.255 173.255 173.514 -0.259 RESID 2 (T): CA 62.056 62.056 61.271 0.785 RESID 2 (T): CB 70.955 70.955 69.223 1.732 RESID 2 (T): H 8.319 8.319 8.355 -0.036 RESID 3 (R): N 127.535 127.535 123.927 3.608 RESID 3 (R): HA 5.083 5.083 5.025 0.058 RESID 3 (R): C 175.694 175.694 175.119 0.575 RESID 3 (R): CA 55.236 55.236 55.215 0.021 RESID 3 (R): CB 30.776 30.776 32.475 -1.699 RESID 3 (R): H 8.958 8.958 8.412 0.546 RESID 4 (V): N 125.495 125.495 124.611 0.884 RESID 4 (V): HA 4.332 4.332 4.432 -0.100 RESID 4 (V): C 173.365 173.365 174.738 -1.373 RESID 4 (V): CA 61.473 61.473 60.377 1.096 RESID 4 (V): CB 35.854 35.854 35.503 0.351 RESID 4 (V): H 8.812 8.812 8.242 0.570 RESID 5 (R): N 127.554 127.554 123.812 3.742 RESID 5 (R): HA 5.175 5.175 4.981 0.194 RESID 5 (R): C 175.694 175.694 175.513 0.181 RESID 5 (R): CA 54.373 54.373 55.032 -0.659 RESID 5 (R): CB 31.679 31.679 33.856 -2.177 RESID 5 (R): H 8.712 8.712 8.563 0.149 RESID 6 (S): N 120.281 120.281 117.009 3.272 RESID 6 (S): HA 4.762 4.762 4.820 -0.058 RESID 6 (S): C 173.555 173.555 173.021 0.534 RESID 6 (S): CA 56.428 56.428 57.416 -0.988 RESID 6 (S): CB 65.450 65.450 66.911 -1.461 RESID 6 (S): H 8.669 8.669 8.331 0.338 RESID 7 (T): N 117.885 117.885 114.594 3.291 RESID 7 (T): HA 4.847 4.847 5.478 -0.631 RESID 7 (T): C 172.748 172.748 173.538 -0.790 RESID 7 (T): CA 59.436 59.436 58.478 0.958 RESID 7 (T): CB 69.938 69.938 69.570 0.368 RESID 7 (T): H 8.362 8.362 8.573 -0.211 RESID 8 (P): HA 4.060 4.060 4.687 -0.627 RESID 8 (P): C 177.966 177.966 177.831 0.135 RESID 8 (P): CA 63.484 63.484 63.141 0.343 RESID 8 (P): CB 30.986 30.986 31.433 -0.447 RESID 9 (G): N 114.800 114.800 114.421 0.379 RESID 9 (G): C 174.870 174.870 174.429 0.441 RESID 9 (G): CA 45.147 45.147 44.807 0.340 RESID 9 (G): H 9.824 9.824 8.616 1.208 RESID 10 (G): N 109.721 109.721 110.436 -0.715 RESID 10 (G): C 171.924 171.924 172.336 -0.412 RESID 10 (G): CA 43.913 43.913 44.169 -0.256 RESID 10 (G): H 8.172 8.172 7.686 0.486 RESID 11 (D): N 119.275 119.275 118.711 0.564 RESID 11 (D): HA 5.316 5.316 5.034 0.282 RESID 11 (D): C 176.185 176.185 174.835 1.350 RESID 11 (D): CA 53.404 53.404 52.576 0.828 RESID 11 (D): CB 41.309 41.309 44.347 -3.038 RESID 11 (D): H 8.442 8.442 7.827 0.615 RESID 12 (L): N 125.431 125.431 120.869 4.562 RESID 12 (L): HA 4.426 4.426 4.661 -0.235 RESID 12 (L): C 174.934 174.934 175.783 -0.849 RESID 12 (L): CA 53.697 53.697 53.898 -0.201 RESID 12 (L): CB 44.170 44.170 44.322 -0.152 RESID 12 (L): H 8.889 8.889 8.228 0.661 RESID 13 (E): N 126.203 126.203 124.475 1.728 RESID 13 (E): HA 4.901 4.901 4.599 0.302 RESID 13 (E): C 173.555 173.555 174.775 -1.220 RESID 13 (E): CA 55.168 55.168 55.482 -0.314 RESID 13 (E): CB 32.489 32.489 31.994 0.495 RESID 13 (E): H 8.469 8.469 8.445 0.024 RESID 14 (L): N 127.480 127.480 129.566 -2.086 RESID 14 (L): HA 4.222 4.222 4.646 -0.424 RESID 14 (L): C 174.221 174.221 175.434 -1.213 RESID 14 (L): CA 52.900 52.900 53.755 -0.855 RESID 14 (L): CB 40.861 40.861 42.390 -1.529 RESID 14 (L): H 9.082 9.082 8.645 0.438 RESID 15 (V): N 122.038 122.038 125.614 -3.576 RESID 15 (V): HA 4.761 4.761 4.703 0.058 RESID 15 (V): C 175.330 175.330 176.145 -0.815 RESID 15 (V): CA 61.468 61.468 61.763 -0.295 RESID 15 (V): CB 33.749 33.749 32.603 1.146 RESID 15 (V): H 8.105 8.105 8.497 -0.392 RESID 16 (V): N 127.741 127.741 127.271 0.470 RESID 16 (V): HA 4.285 4.285 4.665 -0.380 RESID 16 (V): C 173.555 173.555 174.992 -1.437 RESID 16 (V): CA 61.020 61.020 61.293 -0.273 RESID 16 (V): CB 35.604 35.604 34.129 1.475 RESID 16 (V): H 9.335 9.335 8.642 0.693 RESID 17 (H): N 126.695 126.695 121.991 4.704 RESID 17 (H): HA 5.023 5.023 5.250 -0.227 RESID 17 (H): C 175.710 175.710 174.913 0.797 RESID 17 (H): CA 55.225 55.225 54.722 0.503 RESID 17 (H): CB 30.418 30.418 30.113 0.305 RESID 17 (H): H 8.710 8.710 8.675 0.035 RESID 18 (L): N 124.981 124.981 118.728 6.253 RESID 18 (L): HA 4.311 4.311 4.396 -0.085 RESID 18 (L): C 177.357 177.357 177.399 -0.042 RESID 18 (L): CA 54.162 54.162 55.134 -0.972 RESID 18 (L): CB 43.005 43.005 41.931 1.074 RESID 18 (L): H 8.941 8.941 7.758 1.183 RESID 19 (S): N 116.428 116.428 116.862 -0.434 RESID 19 (S): HA 4.280 4.280 4.480 -0.200 RESID 19 (S): C 174.348 174.348 174.667 -0.319 RESID 19 (S): CA 59.696 59.696 58.713 0.983 RESID 19 (S): CB 63.364 63.364 63.229 0.135 RESID 19 (S): H 9.513 9.513 8.838 0.675 RESID 20 (G): N 107.975 107.975 111.115 -3.140 RESID 20 (G): C 171.306 171.306 172.254 -0.948 RESID 20 (G): CA 44.193 44.193 43.374 0.819 RESID 20 (G): H 7.532 7.532 7.944 -0.412 RESID 21 (P): HA 4.363 4.363 4.263 0.100 RESID 21 (P): C 177.141 177.141 176.150 0.991 RESID 21 (P): CA 63.096 63.096 63.373 -0.277 RESID 21 (P): CB 32.105 32.105 31.755 0.350 RESID 22 (G): N 107.827 107.827 111.198 -3.371 RESID 22 (G): C 173.270 173.270 172.075 1.195 RESID 22 (G): CA 45.013 45.013 45.705 -0.691 RESID 22 (G): H 8.264 8.264 7.777 0.487 RESID 23 (G): N 108.700 108.700 109.331 -0.631 RESID 23 (G): C 170.292 170.292 172.597 -2.305 RESID 23 (G): CA 43.573 43.573 44.091 -0.518 RESID 23 (G): H 7.797 7.797 7.998 -0.201 RESID 24 (P): HA 4.574 4.574 4.598 -0.024 RESID 24 (P): C 175.331 175.331 176.031 -0.700 RESID 24 (P): CA 62.105 62.105 62.309 -0.204 RESID 24 (P): CB 34.842 34.842 33.763 1.079 RESID 25 (V): N 121.565 121.565 119.332 2.233 RESID 25 (V): HA 4.662 4.662 4.007 0.655 RESID 25 (V): C 175.742 175.742 176.440 -0.698 RESID 25 (V): CA 61.384 61.384 61.907 -0.523 RESID 25 (V): CB 32.971 32.971 32.840 0.131 RESID 25 (V): H 8.579 8.579 8.276 0.303 RESID 26 (R): N 127.876 127.876 124.268 3.608 RESID 26 (R): HA 4.582 4.582 4.463 0.119 RESID 26 (R): C 173.144 173.144 175.063 -1.919 RESID 26 (R): CA 54.861 54.861 55.258 -0.397 RESID 26 (R): CB 34.589 34.589 32.179 2.410 RESID 26 (R): H 8.856 8.856 8.237 0.619 RESID 27 (W): N 121.571 121.571 119.957 1.614 RESID 27 (W): HA 5.986 5.986 5.364 0.622 RESID 27 (W): C 175.932 175.932 175.224 0.708 RESID 27 (W): CA 55.504 55.504 55.876 -0.372 RESID 27 (W): CB 32.584 32.584 32.745 -0.161 RESID 27 (W): H 8.858 8.858 8.310 0.548 RESID 28 (Y): N 118.451 118.451 122.916 -4.465 RESID 28 (Y): HA 5.332 5.332 4.968 0.364 RESID 28 (Y): C 175.108 175.108 174.313 0.795 RESID 28 (Y): CA 55.924 55.924 57.073 -1.149 RESID 28 (Y): CB 43.194 43.194 41.752 1.442 RESID 28 (Y): H 9.605 9.605 8.902 0.703 RESID 29 (K): N 120.638 120.638 122.698 -2.060 RESID 29 (K): HA 4.790 4.790 4.701 0.089 RESID 29 (K): C 176.565 176.565 177.082 -0.517 RESID 29 (K): CA 54.496 54.496 53.928 0.568 RESID 29 (K): CB 35.345 35.345 34.529 0.816 RESID 29 (K): H 9.055 9.055 8.772 0.283 RESID 30 (D): N 131.009 131.009 128.357 2.652 RESID 30 (D): HA 4.446 4.446 4.283 0.163 RESID 30 (D): C 176.344 176.344 176.447 -0.103 RESID 30 (D): CA 55.846 55.846 55.188 0.658 RESID 30 (D): CB 40.289 40.289 40.137 0.152 RESID 30 (D): H 10.006 10.006 8.618 1.388 RESID 31 (G): N 102.658 102.658 104.052 -1.394 RESID 31 (G): C 173.809 173.809 173.694 0.115 RESID 31 (G): CA 45.127 45.127 45.251 -0.124 RESID 31 (G): H 8.903 8.903 8.639 0.264 RESID 32 (E): N 121.796 121.796 121.388 0.408 RESID 32 (E): HA 4.742 4.742 4.736 0.006 RESID 32 (E): C 175.789 175.789 175.640 0.149 RESID 32 (E): CA 54.496 54.496 54.492 0.004 RESID 32 (E): CB 31.161 31.161 31.503 -0.342 RESID 32 (E): H 8.152 8.152 7.821 0.331 RESID 33 (R): N 126.589 126.589 125.634 0.955 RESID 33 (R): HA 3.927 3.927 4.390 -0.463 RESID 33 (R): C 176.296 176.296 175.672 0.624 RESID 33 (R): CA 56.344 56.344 56.154 0.191 RESID 33 (R): CB 29.803 29.803 30.293 -0.490 RESID 33 (R): H 8.928 8.928 8.748 0.180 RESID 34 (L): N 127.490 127.490 123.524 3.966 RESID 34 (L): HA 4.597 4.597 4.444 0.153 RESID 34 (L): C 175.361 175.361 176.317 -0.956 RESID 34 (L): CA 53.656 53.656 54.131 -0.475 RESID 34 (L): CB 44.501 44.501 42.493 2.008 RESID 34 (L): H 8.668 8.668 8.064 0.604 RESID 35 (A): N 124.016 124.016 126.756 -2.740 RESID 35 (A): HA 4.549 4.549 4.492 0.057 RESID 35 (A): C 175.757 175.757 177.037 -1.280 RESID 35 (A): CA 50.039 50.039 50.925 -0.885 RESID 35 (A): CB 21.822 21.822 20.060 1.762 RESID 35 (A): H 8.177 8.177 8.378 -0.201 RESID 36 (S): N 114.574 114.574 117.932 -3.358 RESID 36 (S): HA 4.440 4.440 4.379 0.061 RESID 36 (S): C 174.005 174.005 174.302 -0.297 RESID 36 (S): CA 57.610 57.610 58.512 -0.902 RESID 36 (S): CB 62.056 62.056 63.008 -0.952 RESID 36 (S): H 8.444 8.444 8.549 -0.105 RESID 37 (Q): N 126.057 126.057 126.474 -0.417 RESID 37 (Q): HA 4.452 4.452 4.482 -0.030 RESID 37 (Q): C 175.599 175.599 177.192 -1.593 RESID 37 (Q): CA 55.433 55.433 54.052 1.381 RESID 37 (Q): CB 29.970 29.970 29.828 0.142 RESID 37 (Q): H 8.477 8.477 7.909 0.568 RESID 39 (R): HA 4.228 4.228 4.194 0.034 RESID 39 (R): C 174.776 174.776 176.680 -1.904 RESID 39 (R): CA 57.143 57.143 57.457 -0.314 RESID 39 (R): CB 30.504 30.504 30.415 0.089 RESID 40 (V): N 119.931 119.931 120.511 -0.580 RESID 40 (V): HA 4.602 4.602 4.093 0.509 RESID 40 (V): C 174.854 174.854 174.866 -0.012 RESID 40 (V): CA 61.663 61.663 62.593 -0.930 RESID 40 (V): CB 32.800 32.800 30.002 2.798 RESID 40 (V): H 7.662 7.662 7.846 -0.184 RESID 41 (Q): N 125.689 125.689 127.759 -2.070 RESID 41 (Q): HA 4.531 4.531 4.459 0.072 RESID 41 (Q): C 173.952 173.952 174.667 -0.715 RESID 41 (Q): CA 53.656 53.656 54.661 -1.005 RESID 41 (Q): CB 31.817 31.817 28.761 3.056 RESID 41 (Q): H 8.937 8.937 8.558 0.379 RESID 42 (L): N 123.562 123.562 127.036 -3.474 RESID 42 (L): HA 4.984 4.984 4.636 0.348 RESID 42 (L): C 176.565 176.565 176.818 -0.253 RESID 42 (L): CA 52.931 52.931 53.915 -0.984 RESID 42 (L): CB 42.474 42.474 42.894 -0.420 RESID 42 (L): H 8.231 8.231 8.351 -0.120 RESID 43 (E): N 124.016 124.016 123.510 0.506 RESID 43 (E): HA 4.656 4.656 4.629 0.027 RESID 43 (E): C 175.346 175.346 175.236 0.110 RESID 43 (E): CA 54.723 54.723 54.585 0.138 RESID 43 (E): CB 32.841 32.841 31.520 1.321 RESID 43 (E): H 9.309 9.309 8.277 1.032 RESID 44 (Q): N 125.220 125.220 123.075 2.145 RESID 44 (Q): HA 4.928 4.928 4.836 0.092 RESID 44 (Q): C 174.332 174.332 174.727 -0.395 RESID 44 (Q): CA 54.832 54.832 55.358 -0.526 RESID 44 (Q): CB 30.726 30.726 30.544 0.182 RESID 44 (Q): H 8.825 8.825 8.796 0.029 RESID 45 (A): N 129.999 129.999 125.635 4.364 RESID 45 (A): HA 4.672 4.672 4.532 0.140 RESID 45 (A): C 177.056 177.056 177.149 -0.093 RESID 45 (A): CA 50.716 50.716 52.689 -1.973 RESID 45 (A): CB 18.798 18.798 20.913 -2.115 RESID 45 (A): H 8.636 8.636 8.877 -0.241 RESID 46 (G): CA 46.885 46.885 45.559 1.326 RESID 47 (A): HA 4.183 4.183 4.181 0.002 RESID 47 (A): C 176.586 176.586 176.351 0.235 RESID 47 (A): CA 53.068 53.068 53.121 -0.053 RESID 47 (A): CB 18.714 18.714 19.578 -0.864 RESID 48 (R): N 119.282 119.282 117.759 1.523 RESID 48 (R): HA 4.635 4.635 5.143 -0.508 RESID 48 (R): C 174.348 174.348 174.678 -0.330 RESID 48 (R): CA 55.672 55.672 54.804 0.868 RESID 48 (R): CB 31.413 31.413 32.177 -0.764 RESID 48 (R): H 7.725 7.725 7.893 -0.168 RESID 49 (Q): N 125.499 125.499 125.729 -0.230 RESID 49 (Q): HA 4.961 4.961 4.962 -0.001 RESID 49 (Q): C 174.427 174.427 174.236 0.191 RESID 49 (Q): CA 53.404 53.404 54.090 -0.686 RESID 49 (Q): CB 30.133 30.133 32.756 -2.623 RESID 49 (Q): H 9.086 9.086 8.080 1.006 RESID 50 (V): N 121.957 121.957 122.527 -0.570 RESID 50 (V): HA 5.185 5.185 5.108 0.077 RESID 50 (V): C 173.714 173.714 174.220 -0.506 RESID 50 (V): CA 60.314 60.314 60.654 -0.340 RESID 50 (V): CB 36.154 36.154 34.231 1.923 RESID 50 (V): H 8.687 8.687 8.302 0.385 RESID 51 (L): N 129.580 129.580 129.385 0.195 RESID 51 (L): HA 4.389 4.389 4.715 -0.326 RESID 51 (L): C 174.427 174.427 174.437 -0.010 RESID 51 (L): CA 53.536 53.536 52.460 1.076 RESID 51 (L): CB 42.056 42.056 42.510 -0.454 RESID 51 (L): H 8.380 8.380 7.752 0.628 RESID 52 (R): N 125.706 125.706 127.826 -2.120 RESID 52 (R): HA 5.255 5.255 4.723 0.532 RESID 52 (R): C 174.981 174.981 174.565 0.416 RESID 52 (R): CA 53.992 53.992 54.188 -0.195 RESID 52 (R): CB 33.497 33.497 32.083 1.414 RESID 52 (R): H 8.956 8.956 8.339 0.617 RESID 53 (V): N 123.212 123.212 125.722 -2.510 RESID 53 (V): HA 4.619 4.619 4.122 0.497 RESID 53 (V): C 175.124 175.124 175.555 -0.431 RESID 53 (V): CA 61.092 61.092 61.771 -0.679 RESID 53 (V): CB 34.527 34.527 31.610 2.917 RESID 53 (V): H 8.511 8.511 8.654 -0.143 RESID 54 (Q): N 126.653 126.653 129.219 -2.566 RESID 54 (Q): HA 4.518 4.518 3.960 0.558 RESID 54 (Q): C 176.296 176.296 176.245 0.051 RESID 54 (Q): CA 55.022 55.022 56.605 -1.583 RESID 54 (Q): CB 29.749 29.749 28.474 1.275 RESID 54 (Q): H 8.509 8.509 8.035 0.474 RESID 55 (G): N 114.559 114.559 113.452 1.107 RESID 55 (G): C 174.585 174.585 173.147 1.438 RESID 55 (G): CA 47.319 47.319 44.832 2.487 RESID 55 (G): H 8.420 8.420 8.249 0.171 RESID 56 (A): N 122.793 122.793 123.372 -0.579 RESID 56 (A): HA 4.088 4.088 4.340 -0.252 RESID 56 (A): C 177.120 177.120 175.904 1.216 RESID 56 (A): CA 53.051 53.051 52.091 0.960 RESID 56 (A): CB 18.051 18.051 19.582 -1.531 RESID 56 (A): H 8.977 8.977 7.500 1.477 RESID 57 (R): N 122.118 122.118 124.751 -2.633 RESID 57 (R): HA 4.751 4.751 4.428 0.323 RESID 57 (R): C 177.231 177.231 176.100 1.131 RESID 57 (R): CA 53.236 53.236 56.290 -3.054 RESID 57 (R): CB 33.526 33.526 32.452 1.074 RESID 57 (R): H 9.709 9.709 8.582 1.127 RESID 59 (G): C 174.202 174.202 175.015 -0.813 RESID 59 (G): CA 45.899 45.899 45.791 0.108 RESID 60 (D): N 116.489 116.489 122.173 -5.684 RESID 60 (D): HA 4.671 4.671 4.467 0.204 RESID 60 (D): C 176.692 176.692 175.843 0.849 RESID 60 (D): CA 54.854 54.854 55.691 -0.837 RESID 60 (D): CB 41.130 41.130 41.272 -0.142 RESID 60 (D): H 8.300 8.300 7.636 0.664 RESID 61 (A): N 122.793 122.793 121.721 1.072 RESID 61 (A): HA 4.105 4.105 4.385 -0.280 RESID 61 (A): C 176.581 176.581 176.766 -0.185 RESID 61 (A): CA 52.732 52.732 52.925 -0.193 RESID 61 (A): CB 19.806 19.806 18.257 1.549 RESID 61 (A): H 7.551 7.551 7.480 0.071 RESID 62 (G): N 108.029 108.029 111.135 -3.106 RESID 62 (G): C 171.274 171.274 172.317 -1.043 RESID 62 (G): CA 44.826 44.826 44.697 0.129 RESID 62 (G): H 8.720 8.720 7.774 0.946 RESID 63 (E): N 122.343 122.343 120.992 1.351 RESID 63 (E): HA 5.134 5.134 4.936 0.198 RESID 63 (E): C 175.900 175.900 175.986 -0.086 RESID 63 (E): CA 55.309 55.309 56.249 -0.940 RESID 63 (E): CB 31.183 31.183 29.058 2.125 RESID 63 (E): H 9.038 9.038 8.520 0.518 RESID 64 (Y): N 128.776 128.776 124.011 4.765 RESID 64 (Y): HA 5.769 5.769 5.628 0.141 RESID 64 (Y): C 174.157 174.157 176.419 -2.262 RESID 64 (Y): CA 56.596 56.596 57.491 -0.895 RESID 64 (Y): CB 40.857 40.857 41.201 -0.344 RESID 64 (Y): H 9.984 9.984 9.023 0.961 RESID 65 (L): N 125.560 125.560 123.193 2.367 RESID 65 (L): HA 5.360 5.360 5.167 0.193 RESID 65 (L): C 174.617 174.617 175.217 -0.600 RESID 65 (L): CA 53.294 53.294 54.614 -1.320 RESID 65 (L): CB 46.296 46.296 44.915 1.381 RESID 65 (L): H 9.385 9.385 8.920 0.465 RESID 66 (C): N 127.135 127.135 128.386 -1.251 RESID 66 (C): HA 3.994 3.994 4.376 -0.382 RESID 66 (C): C 172.383 172.383 173.506 -1.123 RESID 66 (C): CA 57.828 57.828 56.748 1.080 RESID 66 (C): CB 26.535 26.535 27.099 -0.564 RESID 66 (C): H 9.102 9.102 9.017 0.085 RESID 67 (D): N 129.420 129.420 129.431 -0.011 RESID 67 (D): HA 4.953 4.953 4.779 0.174 RESID 67 (D): C 173.128 173.128 175.105 -1.977 RESID 67 (D): CA 53.459 53.459 53.156 0.304 RESID 67 (D): CB 44.249 44.249 42.592 1.657 RESID 67 (D): H 9.296 9.296 8.078 1.218 RESID 68 (A): N 129.162 129.162 129.283 -0.121 RESID 68 (A): HA 5.054 5.054 4.641 0.413 RESID 68 (A): C 175.108 175.108 176.277 -1.169 RESID 68 (A): CA 49.404 49.404 49.518 -0.114 RESID 68 (A): CB 21.402 21.402 18.430 2.972 RESID 68 (A): H 8.179 8.179 8.486 -0.307 RESID 69 (P): HA 4.165 4.165 4.286 -0.121 RESID 69 (P): C 177.840 177.840 176.541 1.299 RESID 69 (P): CA 65.906 65.906 63.944 1.962 RESID 69 (P): CB 31.744 31.744 32.298 -0.555 RESID 70 (Q): N 113.851 113.851 115.936 -2.085 RESID 70 (Q): HA 4.363 4.363 4.369 -0.006 RESID 70 (Q): C 174.744 174.744 175.199 -0.455 RESID 70 (Q): CA 55.239 55.239 56.114 -0.875 RESID 70 (Q): CB 29.355 29.355 30.278 -0.923 RESID 70 (Q): H 9.053 9.053 8.026 1.027 RESID 71 (D): N 118.081 118.081 118.366 -0.285 RESID 71 (D): HA 4.824 4.824 4.677 0.147 RESID 71 (D): C 173.017 173.017 174.623 -1.606 RESID 71 (D): CA 53.992 53.992 53.574 0.418 RESID 71 (D): CB 44.449 44.449 42.859 1.590 RESID 71 (D): H 7.336 7.336 8.001 -0.665 RESID 72 (S): N 114.356 114.356 116.227 -1.871 RESID 72 (S): HA 5.209 5.209 5.238 -0.029 RESID 72 (S): C 174.189 174.189 173.779 0.410 RESID 72 (S): CA 57.604 57.604 56.874 0.730 RESID 72 (S): CB 64.697 64.697 65.910 -1.213 RESID 72 (S): H 8.161 8.161 8.468 -0.307 RESID 73 (R): N 122.793 122.793 124.117 -1.324 RESID 73 (R): HA 4.696 4.696 4.619 0.077 RESID 73 (R): C 173.460 173.460 174.561 -1.101 RESID 73 (R): CA 53.404 53.404 53.783 -0.379 RESID 73 (R): CB 33.600 33.600 31.619 1.981 RESID 73 (R): H 8.592 8.592 8.574 0.018 RESID 74 (I): N 122.343 122.343 124.995 -2.652 RESID 74 (I): HA 5.154 5.154 4.808 0.346 RESID 74 (I): C 175.266 175.266 176.201 -0.935 RESID 74 (I): CA 59.620 59.620 60.303 -0.683 RESID 74 (I): CB 40.889 40.889 38.584 2.305 RESID 74 (I): H 8.262 8.262 8.018 0.244 RESID 75 (F): N 126.428 126.428 128.157 -1.729 RESID 75 (F): HA 5.524 5.524 5.095 0.429 RESID 75 (F): C 174.680 174.680 175.997 -1.317 RESID 75 (F): CA 55.570 55.570 56.606 -1.036 RESID 75 (F): CB 42.186 42.186 39.597 2.589 RESID 75 (F): H 9.932 9.932 9.144 0.788 RESID 76 (L): N 126.068 126.068 126.835 -0.767 RESID 76 (L): HA 5.124 5.124 4.448 0.676 RESID 76 (L): C 176.138 176.138 176.185 -0.047 RESID 76 (L): CA 53.799 53.799 54.942 -1.143 RESID 76 (L): CB 41.851 41.851 40.591 1.260 RESID 76 (L): H 9.091 9.091 8.659 0.432 RESID 77 (V): N 129.130 129.130 126.955 2.175 RESID 77 (V): HA 5.109 5.109 4.978 0.131 RESID 77 (V): C 176.597 176.597 176.174 0.423 RESID 77 (V): CA 61.384 61.384 61.746 -0.362 RESID 77 (V): CB 33.846 33.846 33.354 0.492 RESID 77 (V): H 9.408 9.408 8.153 1.255 RESID 78 (S): N 124.016 124.016 122.751 1.265 RESID 78 (S): HA 4.908 4.908 4.712 0.196 RESID 78 (S): C 172.431 172.431 173.383 -0.952 RESID 78 (S): CA 56.344 56.344 56.666 -0.322 RESID 78 (S): CB 65.164 65.164 64.525 0.639 RESID 78 (S): H 9.125 9.125 8.401 0.724 RESID 79 (V): N 124.402 124.402 127.575 -3.173 RESID 79 (V): HA 4.535 4.535 4.838 -0.302 RESID 79 (V): C 174.744 174.744 175.594 -0.850 RESID 79 (V): CA 61.028 61.028 62.200 -1.172 RESID 79 (V): CB 32.741 32.741 30.838 1.903 RESID 79 (V): H 8.638 8.638 8.790 -0.152 RESID 80 (E): N 124.145 124.145 126.429 -2.284 RESID 80 (E): HA 4.561 4.561 4.612 -0.051 RESID 80 (E): C 174.839 174.839 174.705 0.134 RESID 80 (E): CA 54.664 54.664 54.584 0.080 RESID 80 (E): CB 32.237 32.237 32.629 -0.392 RESID 80 (E): H 8.281 8.281 8.626 -0.345 RESID 81 (E): N 123.244 123.244 118.578 4.666 RESID 81 (E): HA 4.439 4.439 4.135 0.304 RESID 81 (E): C 173.841 173.841 174.341 -0.500 RESID 81 (E): CA 54.611 54.611 55.839 -1.228 RESID 81 (E): CB 29.046 29.046 28.390 0.656 RESID 81 (E): H 8.656 8.656 8.671 -0.015 N HA C CA CB H RESID 3 (R): 3.608 0.058 0.575 0.021 -1.699 0.546 RESID 4 (V): 0.884 -0.100 -1.373 1.096 0.351 0.570 RESID 5 (R): 3.742 0.194 0.181 -0.659 -2.177 0.149 RESID 6 (S): 3.272 -0.058 0.534 -0.988 -1.461 0.338 RESID 7 (T): 3.291 -0.631 -0.790 0.958 0.368 -0.211 RESID 8 (P): ----- -0.627 0.135 0.343 -0.447 ----- RESID 9 (G): 0.379 ----- 0.441 0.340 ----- 1.208 RESID 10 (G): -0.715 ----- -0.412 -0.256 ----- 0.486 RESID 11 (D): 0.564 0.282 1.350 0.828 -3.038 0.615 RESID 12 (L): 4.562 -0.235 -0.849 -0.201 -0.152 0.661 RESID 13 (E): 1.728 0.302 -1.220 -0.314 0.495 0.024 RESID 14 (L): -2.086 -0.424 -1.213 -0.855 -1.529 0.438 RESID 15 (V): -3.576 0.058 -0.815 -0.295 1.146 -0.392 RESID 16 (V): 0.470 -0.380 -1.437 -0.273 1.475 0.693 RESID 17 (H): 4.704 -0.227 0.797 0.503 0.305 0.035 RESID 18 (L): 6.253 -0.085 -0.042 -0.972 1.074 1.183 RESID 19 (S): -0.434 -0.200 -0.319 0.983 0.135 0.675 RESID 20 (G): -3.140 ----- -0.948 0.819 ----- -0.412 RESID 21 (P): ----- 0.100 0.991 -0.277 0.350 ----- RESID 22 (G): -3.371 ----- 1.195 -0.691 ----- 0.487 RESID 23 (G): -0.631 ----- -2.305 -0.518 ----- -0.201 RESID 24 (P): ----- -0.024 -0.700 -0.204 1.079 ----- RESID 25 (V): 2.233 0.655 -0.698 -0.523 0.131 0.303 RESID 26 (R): 3.608 0.119 -1.919 -0.397 2.410 0.619 RESID 27 (W): 1.614 0.622 0.708 -0.372 -0.161 0.548 RESID 28 (Y): -4.465 0.364 0.795 -1.149 1.442 0.703 RESID 29 (K): -2.060 0.089 -0.517 0.568 0.816 0.283 RESID 30 (D): 2.652 0.163 -0.103 0.658 0.152 1.388 RESID 31 (G): -1.394 ----- 0.115 -0.124 ----- 0.264 RESID 32 (E): 0.408 0.006 0.149 0.004 -0.342 0.331 RESID 33 (R): 0.955 -0.463 0.624 0.191 -0.490 0.180 RESID 34 (L): 3.966 0.153 -0.956 -0.475 2.008 0.604 RESID 35 (A): -2.740 0.057 -1.280 -0.885 1.762 -0.201 RESID 36 (S): -3.358 0.061 -0.297 -0.902 -0.952 -0.105 RESID 37 (Q): -0.417 -0.030 -1.593 1.381 0.142 0.568 RESID 39 (R): ----- 0.034 -1.904 -0.314 0.089 ----- RESID 40 (V): -0.580 0.509 -0.012 -0.930 2.798 -0.184 RESID 41 (Q): -2.070 0.072 -0.715 -1.005 3.056 0.379 RESID 42 (L): -3.474 0.348 -0.253 -0.984 -0.420 -0.120 RESID 43 (E): 0.506 0.027 0.110 0.138 1.321 1.032 RESID 44 (Q): 2.145 0.092 -0.395 -0.526 0.182 0.029 RESID 45 (A): 4.364 0.140 -0.093 -1.973 -2.115 -0.241 RESID 46 (G): ----- ----- ----- 1.326 ----- ----- RESID 47 (A): ----- 0.002 0.235 -0.053 -0.864 ----- RESID 48 (R): 1.523 -0.508 -0.330 0.868 -0.764 -0.168 RESID 49 (Q): -0.230 -0.001 0.191 -0.686 -2.623 1.006 RESID 50 (V): -0.570 0.077 -0.506 -0.340 1.923 0.385 RESID 51 (L): 0.195 -0.326 -0.010 1.076 -0.454 0.628 RESID 52 (R): -2.120 0.532 0.416 -0.195 1.414 0.617 RESID 53 (V): -2.510 0.497 -0.431 -0.679 2.917 -0.143 RESID 54 (Q): -2.566 0.558 0.051 -1.583 1.275 0.474 RESID 55 (G): 1.107 ----- 1.438 2.487 ----- 0.171 RESID 56 (A): -0.579 -0.252 1.216 0.960 -1.531 1.477 RESID 57 (R): -2.633 0.323 1.131 -3.054 1.074 1.127 RESID 59 (G): ----- ----- -0.813 0.108 ----- ----- RESID 60 (D): -5.684 0.204 0.849 -0.837 -0.142 0.664 RESID 61 (A): 1.072 -0.280 -0.185 -0.193 1.549 0.071 RESID 62 (G): -3.106 ----- -1.043 0.129 ----- 0.946 RESID 63 (E): 1.351 0.198 -0.086 -0.940 2.125 0.518 RESID 64 (Y): 4.765 0.141 -2.262 -0.895 -0.344 0.961 RESID 65 (L): 2.367 0.193 -0.600 -1.320 1.381 0.465 RESID 66 (C): -1.251 -0.382 -1.123 1.080 -0.564 0.085 RESID 67 (D): -0.011 0.174 -1.977 0.304 1.657 1.218 RESID 68 (A): -0.121 0.413 -1.169 -0.114 2.972 -0.307 RESID 69 (P): ----- -0.121 1.299 1.962 -0.555 ----- RESID 70 (Q): -2.085 -0.006 -0.455 -0.875 -0.923 1.027 RESID 71 (D): -0.285 0.147 -1.606 0.418 1.590 -0.665 RESID 72 (S): -1.871 -0.029 0.410 0.730 -1.213 -0.307 RESID 73 (R): -1.324 0.077 -1.101 -0.379 1.981 0.018 RESID 74 (I): -2.652 0.346 -0.935 -0.683 2.305 0.244 RESID 75 (F): -1.729 0.429 -1.317 -1.036 2.589 0.788 RESID 76 (L): -0.767 0.676 -0.047 -1.143 1.260 0.432 RESID 77 (V): 2.175 0.131 0.423 -0.362 0.492 1.255 RESID 78 (S): 1.265 0.196 -0.952 -0.322 0.639 0.724 RESID 79 (V): -3.173 -0.302 -0.850 -1.172 1.903 -0.152 RESID 80 (E): -2.284 -0.051 0.134 0.080 -0.392 -0.345 RESID 81 (E): 4.666 0.304 -0.500 -1.228 0.656 -0.015 DATA CS_STAT_INFO N RMS: 2.691 ppm Count: 70 Average Difference: -0.146 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 87 Average Difference: -0.062 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 77 Average Difference: 0.328 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 78 Average Difference: 0.180 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 1.475 ppm Count: 68 Average Difference: -0.458 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 70 Average Difference: -0.378 +/- 0.492 ppm