For BMRB entry 18210: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.367 -0.198 RESID 2 (K): C 176.160 176.160 175.988 0.172 RESID 2 (K): CA 55.965 55.965 55.837 0.128 RESID 2 (K): CB 33.265 33.265 33.286 -0.021 RESID 3 (V): HA 3.913 3.913 4.192 -0.279 RESID 3 (V): C 175.820 175.820 175.432 0.388 RESID 3 (V): CA 62.488 62.488 61.121 1.367 RESID 3 (V): CB 32.780 32.780 32.699 0.081 RESID 4 (K): N 129.029 129.029 128.098 0.931 RESID 4 (K): HA 4.507 4.507 4.547 -0.040 RESID 4 (K): C 174.923 174.923 175.809 -0.886 RESID 4 (K): CA 57.303 57.303 55.958 1.345 RESID 4 (K): CB 32.251 32.251 32.099 0.152 RESID 4 (K): H 8.507 8.507 8.404 0.103 RESID 5 (G): N 110.242 110.242 109.765 0.477 RESID 5 (G): C 173.333 173.333 171.864 1.469 RESID 5 (G): CA 46.264 46.264 45.523 0.741 RESID 5 (G): H 8.138 8.138 8.101 0.037 RESID 6 (C): N 114.306 114.306 120.298 -5.992 RESID 6 (C): HA 5.251 5.251 5.267 -0.016 RESID 6 (C): C 170.891 170.891 173.085 -2.194 RESID 6 (C): CA 54.850 54.850 57.099 -2.249 RESID 6 (C): CB 51.150 51.150 29.245 21.905 RESID 6 (C): H 6.750 6.750 8.363 -1.613 RESID 7 (D): HA 4.748 4.748 4.951 -0.203 RESID 7 (D): C 175.607 175.607 175.577 0.030 RESID 7 (D): CA 52.238 52.238 52.354 -0.116 RESID 7 (D): CB 41.617 41.617 42.259 -0.642 RESID 8 (F): HA 4.877 4.877 4.543 0.334 RESID 8 (F): C 173.972 173.972 175.686 -1.714 RESID 8 (F): CA 59.455 59.455 58.542 0.913 RESID 8 (F): CB 39.219 39.219 38.605 0.614 RESID 9 (T): N 105.421 105.421 112.518 -7.097 RESID 9 (T): HA 4.611 4.611 4.512 0.099 RESID 9 (T): C 174.505 174.505 174.389 0.116 RESID 9 (T): CA 61.988 61.988 62.549 -0.561 RESID 9 (T): CB 70.385 70.385 70.324 0.061 RESID 9 (T): H 8.996 8.996 8.458 0.538 RESID 10 (T): N 118.757 118.757 117.306 1.451 RESID 10 (T): HA 4.526 4.526 4.623 -0.097 RESID 10 (T): C 171.202 171.202 174.241 -3.039 RESID 10 (T): CA 60.774 60.774 61.737 -0.964 RESID 10 (T): CB 68.040 68.040 71.602 -3.562 RESID 10 (T): H 7.199 7.199 7.596 -0.397 RESID 11 (S): N 117.117 117.117 119.977 -2.860 RESID 11 (S): HA 3.907 3.907 4.334 -0.427 RESID 11 (S): C 174.988 174.988 174.739 0.249 RESID 11 (S): CA 59.563 59.563 61.475 -1.912 RESID 11 (S): CB 63.599 63.599 63.593 0.006 RESID 11 (S): H 7.997 7.997 8.701 -0.704 RESID 12 (E): N 125.013 125.013 119.154 5.859 RESID 12 (E): HA 4.565 4.565 4.452 0.113 RESID 12 (E): C 175.108 175.108 174.961 0.147 RESID 12 (E): CA 54.259 54.259 54.798 -0.539 RESID 12 (E): CB 28.928 28.928 29.372 -0.444 RESID 12 (E): H 8.375 8.375 8.262 0.113 RESID 13 (S): N 114.959 114.959 118.293 -3.334 RESID 13 (S): HA 4.130 4.130 4.486 -0.356 RESID 13 (S): C 176.833 176.833 175.056 1.777 RESID 13 (S): CA 58.707 58.707 58.525 0.182 RESID 13 (S): CB 63.598 63.598 63.462 0.136 RESID 13 (S): H 7.879 7.879 8.169 -0.290 RESID 14 (T): N 117.688 117.688 118.579 -0.891 RESID 14 (T): HA 4.348 4.348 4.247 0.101 RESID 14 (T): C 174.550 174.550 174.485 0.065 RESID 14 (T): CA 62.435 62.435 63.949 -1.514 RESID 14 (T): CB 69.114 69.114 68.891 0.223 RESID 14 (T): H 8.978 8.978 8.637 0.341 RESID 15 (I): N 118.851 118.851 111.105 7.746 RESID 15 (I): HA 4.038 4.038 4.161 -0.123 RESID 15 (I): C 175.389 175.389 174.069 1.320 RESID 15 (I): CA 62.700 62.700 60.953 1.747 RESID 15 (I): CB 41.447 41.447 38.974 2.473 RESID 15 (I): H 7.947 7.947 7.529 0.418 RESID 16 (F): N 116.409 116.409 118.469 -2.060 RESID 16 (F): HA 5.518 5.518 5.504 0.014 RESID 16 (F): C 176.700 176.700 176.039 0.661 RESID 16 (F): CA 57.462 57.462 57.259 0.203 RESID 16 (F): CB 42.712 42.712 40.719 1.993 RESID 16 (F): H 7.792 7.792 7.455 0.337 RESID 17 (S): N 114.126 114.126 115.674 -1.548 RESID 17 (S): HA 3.984 3.984 4.394 -0.410 RESID 17 (S): C 174.203 174.203 174.714 -0.511 RESID 17 (S): CA 61.176 61.176 60.073 1.103 RESID 17 (S): CB 63.438 63.438 64.025 -0.587 RESID 17 (S): H 8.666 8.666 8.923 -0.257 RESID 18 (K): N 122.828 122.828 120.956 1.872 RESID 18 (K): HA 4.758 4.758 4.551 0.207 RESID 18 (K): C 174.029 174.029 175.024 -0.995 RESID 18 (K): CA 55.661 55.661 54.687 0.974 RESID 18 (K): CB 35.049 35.049 34.514 0.535 RESID 18 (K): H 8.031 8.031 7.665 0.366 RESID 19 (G): N 112.051 112.051 109.490 2.561 RESID 19 (G): C 172.307 172.307 172.647 -0.340 RESID 19 (G): CA 44.946 44.946 44.730 0.216 RESID 19 (G): H 8.092 8.092 8.137 -0.045 RESID 20 (Y): N 120.060 120.060 119.991 0.069 RESID 20 (Y): HA 4.570 4.570 4.674 -0.104 RESID 20 (Y): C 173.557 173.557 174.685 -1.128 RESID 20 (Y): CA 57.512 57.512 57.093 0.419 RESID 20 (Y): CB 43.091 43.091 42.784 0.307 RESID 20 (Y): H 7.968 7.968 8.695 -0.727 RESID 21 (S): N 115.201 115.201 114.845 0.356 RESID 21 (S): HA 4.562 4.562 4.829 -0.267 RESID 21 (S): C 176.172 176.172 176.349 -0.177 RESID 21 (S): CA 56.537 56.537 55.581 0.956 RESID 21 (S): CB 65.257 65.257 65.408 -0.151 RESID 21 (S): H 8.761 8.761 8.304 0.457 RESID 22 (I): N 122.867 122.867 120.669 2.198 RESID 22 (I): HA 4.159 4.159 3.987 0.172 RESID 22 (I): C 177.561 177.561 176.241 1.320 RESID 22 (I): CA 62.713 62.713 63.470 -0.757 RESID 22 (I): CB 37.855 37.855 37.785 0.070 RESID 22 (I): H 8.646 8.646 8.650 -0.004 RESID 23 (N): HA 4.545 4.545 4.518 0.027 RESID 23 (N): C 176.647 176.647 177.734 -1.087 RESID 23 (N): CA 55.506 55.506 55.504 0.002 RESID 23 (N): CB 38.453 38.453 38.684 -0.231 RESID 24 (E): N 118.601 118.601 120.762 -2.161 RESID 24 (E): HA 4.286 4.286 4.027 0.259 RESID 24 (E): C 177.998 177.998 178.576 -0.578 RESID 24 (E): CA 58.306 58.306 59.355 -1.049 RESID 24 (E): CB 30.658 30.658 29.458 1.200 RESID 24 (E): H 7.837 7.837 8.439 -0.602 RESID 25 (I): HA 4.173 4.173 3.978 0.195 RESID 25 (I): C 176.641 176.641 176.581 0.060 RESID 25 (I): CA 62.612 62.612 63.488 -0.876 RESID 25 (I): CB 38.360 38.360 37.685 0.675 RESID 26 (S): N 116.293 116.293 114.205 2.088 RESID 26 (S): HA 4.663 4.663 4.416 0.247 RESID 26 (S): C 174.462 174.462 175.000 -0.538 RESID 26 (S): CA 58.392 58.392 59.835 -1.443 RESID 26 (S): CB 64.380 64.380 64.833 -0.453 RESID 26 (S): H 7.813 7.813 8.290 -0.477 RESID 27 (N): N 121.919 121.919 120.981 0.938 RESID 27 (N): HA 4.721 4.721 4.901 -0.180 RESID 27 (N): C 175.869 175.869 174.893 0.976 RESID 27 (N): CA 54.010 54.010 54.085 -0.075 RESID 27 (N): CB 38.640 38.640 40.465 -1.825 RESID 27 (N): H 8.521 8.521 8.127 0.394 RESID 28 (K): N 121.697 121.697 122.846 -1.149 RESID 28 (K): HA 4.360 4.360 4.196 0.164 RESID 28 (K): C 176.952 176.952 176.171 0.781 RESID 28 (K): CA 56.967 56.967 56.672 0.295 RESID 28 (K): CB 32.730 32.730 30.750 1.980 RESID 28 (K): H 8.367 8.367 8.416 -0.049 RESID 29 (S): HA 4.498 4.498 4.400 0.098 RESID 29 (S): C 174.741 174.741 175.121 -0.380 RESID 29 (S): CA 58.557 58.557 59.575 -1.018 RESID 29 (S): CB 63.945 63.945 64.030 -0.085 RESID 30 (S): N 116.470 116.470 117.085 -0.615 RESID 30 (S): HA 4.429 4.429 4.375 0.054 RESID 30 (S): C 174.467 174.467 174.965 -0.498 RESID 30 (S): CA 58.616 58.616 61.035 -2.419 RESID 30 (S): CB 63.834 63.834 63.521 0.313 RESID 30 (S): H 8.140 8.140 8.681 -0.541 RESID 31 (N): N 119.457 119.457 118.221 1.236 RESID 31 (N): HA 4.697 4.697 4.761 -0.064 RESID 31 (N): C 174.930 174.930 176.021 -1.091 RESID 31 (N): CA 53.583 53.583 53.444 0.139 RESID 31 (N): CB 38.733 38.733 39.609 -0.876 RESID 31 (N): H 8.354 8.354 8.529 -0.175 RESID 32 (N): N 118.038 118.038 119.653 -1.615 RESID 32 (N): HA 4.698 4.698 4.668 0.030 RESID 32 (N): C 174.979 174.979 175.735 -0.756 RESID 32 (N): CA 53.580 53.580 53.566 0.014 RESID 32 (N): CB 38.810 38.810 38.609 0.201 RESID 32 (N): H 8.218 8.218 8.423 -0.205 RESID 33 (Q): N 119.603 119.603 117.948 1.655 RESID 33 (Q): HA 4.353 4.353 4.291 0.062 RESID 33 (Q): C 175.735 175.735 176.417 -0.682 RESID 33 (Q): CA 55.883 55.883 57.379 -1.496 RESID 33 (Q): CB 29.131 29.131 29.452 -0.321 RESID 33 (Q): H 8.337 8.337 8.453 -0.116 RESID 34 (Q): HA 4.278 4.278 4.290 -0.012 RESID 34 (Q): C 175.170 175.170 174.856 0.314 RESID 34 (Q): CA 56.102 56.102 56.311 -0.209 RESID 34 (Q): CB 29.870 29.870 29.165 0.705 RESID 34 (Q): H 8.087 8.087 8.093 -0.006 RESID 35 (D): HA 4.720 4.720 4.552 0.168 RESID 35 (D): C 175.810 175.810 176.085 -0.275 RESID 35 (D): CA 54.292 54.292 54.586 -0.294 RESID 35 (D): CB 41.462 41.462 40.147 1.315 RESID 35 (D): H 8.033 8.033 8.163 -0.130 RESID 36 (I): N 122.378 122.378 125.831 -3.453 RESID 36 (I): HA 4.064 4.064 4.143 -0.079 RESID 36 (I): C 173.823 173.823 174.613 -0.790 RESID 36 (I): CA 60.506 60.506 59.165 1.341 RESID 36 (I): CB 37.712 37.712 37.705 0.007 RESID 36 (I): H 8.421 8.421 7.908 0.513 RESID 37 (V): HA 4.507 4.507 4.771 -0.264 RESID 37 (V): C 174.956 174.956 175.786 -0.830 RESID 37 (V): CA 61.535 61.535 60.854 0.681 RESID 37 (V): CB 32.932 32.932 34.544 -1.612 RESID 38 (C): HA 4.781 4.781 4.764 0.017 RESID 38 (C): C 172.106 172.106 174.347 -2.241 RESID 38 (C): CA 55.218 55.218 58.220 -3.002 RESID 38 (C): CB 49.957 49.957 26.603 23.354 RESID 39 (T): N 123.385 123.385 123.060 0.325 RESID 39 (T): HA 4.998 4.998 4.834 0.164 RESID 39 (T): C 174.687 174.687 174.322 0.365 RESID 39 (T): CA 61.514 61.514 62.524 -1.010 RESID 39 (T): CB 69.880 69.880 69.399 0.481 RESID 39 (T): H 8.229 8.229 8.539 -0.310 RESID 40 (V): N 125.782 125.782 122.491 3.291 RESID 40 (V): HA 4.280 4.280 4.625 -0.345 RESID 40 (V): C 173.622 173.622 173.829 -0.207 RESID 40 (V): CA 60.407 60.407 59.831 0.576 RESID 40 (V): CB 34.800 34.800 35.494 -0.694 RESID 40 (V): H 8.892 8.892 8.017 0.875 RESID 41 (K): HA 4.905 4.905 4.674 0.231 RESID 41 (K): C 175.624 175.624 176.010 -0.386 RESID 41 (K): CA 54.247 54.247 55.244 -0.997 RESID 41 (K): CB 31.902 31.902 33.287 -1.385 RESID 42 (A): HA 4.307 4.307 4.553 -0.246 RESID 42 (A): C 175.028 175.028 175.222 -0.194 RESID 42 (A): CA 51.544 51.544 50.653 0.891 RESID 42 (A): CB 22.233 22.233 20.873 1.360 RESID 43 (H): HA 4.779 4.779 4.767 0.012 RESID 43 (H): C 172.767 172.767 174.907 -2.140 RESID 43 (H): CA 53.601 53.601 55.626 -2.025 RESID 43 (H): CB 31.299 31.299 33.758 -2.458 RESID 43 (H): H 8.722 8.722 8.610 0.112 RESID 44 (A): HA 4.040 4.040 4.110 -0.070 RESID 44 (A): C 178.087 178.087 178.136 -0.049 RESID 44 (A): CA 53.862 53.862 54.404 -0.542 RESID 44 (A): CB 19.024 19.024 18.939 0.085 RESID 44 (A): H 8.468 8.468 8.101 0.367 RESID 45 (N): N 113.483 113.483 113.546 -0.063 RESID 45 (N): HA 4.342 4.342 4.843 -0.501 RESID 45 (N): C 174.441 174.441 174.564 -0.123 RESID 45 (N): CA 55.328 55.328 53.240 2.088 RESID 45 (N): CB 38.679 38.679 39.412 -0.733 RESID 45 (N): H 7.356 7.356 8.618 -1.262 RESID 46 (D): N 120.941 120.941 120.300 0.641 RESID 46 (D): HA 4.591 4.591 4.702 -0.111 RESID 46 (D): C 175.724 175.724 176.212 -0.488 RESID 46 (D): CA 56.169 56.169 54.815 1.355 RESID 46 (D): CB 41.519 41.519 41.399 0.120 RESID 46 (D): H 7.959 7.959 8.253 -0.294 RESID 47 (L): N 123.735 123.735 121.401 2.334 RESID 47 (L): HA 4.976 4.976 4.445 0.531 RESID 47 (L): C 175.735 175.735 176.917 -1.182 RESID 47 (L): CA 54.691 54.691 54.863 -0.172 RESID 47 (L): CB 43.566 43.566 42.778 0.788 RESID 47 (L): H 8.156 8.156 8.472 -0.316 RESID 48 (I): HA 6.271 6.271 5.645 0.626 RESID 48 (I): C 175.979 175.979 175.346 0.633 RESID 48 (I): CA 58.953 58.953 58.961 -0.008 RESID 48 (I): CB 44.138 44.138 41.375 2.763 RESID 49 (G): N 102.726 102.726 110.723 -7.997 RESID 49 (G): C 169.506 169.506 171.729 -2.223 RESID 49 (G): CA 48.190 48.190 45.904 2.286 RESID 49 (G): H 7.900 7.900 8.424 -0.524 RESID 50 (F): N 111.884 111.884 113.267 -1.383 RESID 50 (F): HA 3.913 3.913 3.866 0.047 RESID 50 (F): C 171.823 171.823 171.887 -0.064 RESID 50 (F): CA 55.727 55.727 56.362 -0.635 RESID 50 (F): CB 41.029 41.029 40.790 0.239 RESID 50 (F): H 8.248 8.248 7.893 0.355 RESID 51 (K): N 117.924 117.924 118.919 -0.995 RESID 51 (K): HA 5.384 5.384 5.229 0.155 RESID 51 (K): C 176.140 176.140 174.405 1.735 RESID 51 (K): CA 54.421 54.421 54.992 -0.571 RESID 51 (K): CB 37.920 37.920 37.222 0.698 RESID 51 (K): H 7.857 7.857 7.804 0.053 RESID 52 (C): HA 5.021 5.021 5.120 -0.099 RESID 52 (C): CA 52.191 52.191 56.696 -4.505 RESID 52 (C): CB 41.187 41.187 29.878 11.309 RESID 53 (P): HA 4.377 4.377 4.476 -0.099 RESID 53 (P): C 177.624 177.624 177.302 0.322 RESID 53 (P): CA 62.570 62.570 63.327 -0.757 RESID 53 (P): CB 31.256 31.256 32.363 -1.107 RESID 54 (S): HA 4.106 4.106 4.204 -0.098 RESID 54 (S): C 174.271 174.271 174.733 -0.462 RESID 54 (S): CA 61.221 61.221 60.245 0.976 RESID 54 (S): CB 63.243 63.243 63.358 -0.115 RESID 55 (N): N 115.116 115.116 117.534 -2.418 RESID 55 (N): HA 4.673 4.673 4.798 -0.125 RESID 55 (N): C 174.556 174.556 174.790 -0.234 RESID 55 (N): CA 53.864 53.864 53.570 0.294 RESID 55 (N): CB 36.924 36.924 38.830 -1.906 RESID 55 (N): H 8.712 8.712 8.232 0.479 RESID 56 (Y): N 120.489 120.489 119.147 1.342 RESID 56 (Y): HA 4.692 4.692 4.607 0.085 RESID 56 (Y): C 176.019 176.019 175.031 0.988 RESID 56 (Y): CA 57.469 57.469 57.493 -0.024 RESID 56 (Y): CB 38.698 38.698 41.183 -2.485 RESID 56 (Y): H 7.637 7.637 7.600 0.037 RESID 57 (S): N 117.381 117.381 116.748 0.633 RESID 57 (S): HA 4.915 4.915 4.774 0.141 RESID 57 (S): C 173.649 173.649 173.470 0.179 RESID 57 (S): CA 57.586 57.586 57.541 0.045 RESID 57 (S): CB 64.766 64.766 64.777 -0.011 RESID 57 (S): H 9.323 9.323 8.406 0.917 RESID 58 (V): N 125.696 125.696 122.351 3.345 RESID 58 (V): HA 4.812 4.812 4.525 0.287 RESID 58 (V): C 174.911 174.911 175.258 -0.347 RESID 58 (V): CA 61.889 61.889 61.066 0.823 RESID 58 (V): CB 33.185 33.185 31.985 1.200 RESID 58 (V): H 8.474 8.474 8.811 -0.337 RESID 59 (E): HA 4.660 4.660 4.929 -0.269 RESID 59 (E): CA 52.599 52.599 53.199 -0.600 RESID 59 (E): CB 32.910 32.910 32.573 0.337 RESID 60 (P): HA 4.700 4.700 4.668 0.032 RESID 60 (P): C 176.708 176.708 176.232 0.476 RESID 60 (P): CA 62.731 62.731 63.128 -0.397 RESID 60 (P): CB 34.006 34.006 32.214 1.792 RESID 61 (H): HA 4.363 4.363 4.533 -0.170 RESID 61 (H): C 174.320 174.320 174.671 -0.351 RESID 61 (H): CA 58.473 58.473 58.014 0.459 RESID 61 (H): CB 28.515 28.515 30.936 -2.421 RESID 62 (D): HA 5.043 5.043 4.747 0.296 RESID 62 (D): CA 51.338 51.338 53.038 -1.700 RESID 62 (D): CB 38.510 38.510 39.645 -1.135 RESID 63 (C): N 120.346 120.346 118.078 2.268 RESID 63 (C): HA 4.223 4.223 4.748 -0.525 RESID 63 (C): C 171.976 171.976 175.356 -3.380 RESID 63 (C): CA 59.504 59.504 60.062 -0.558 RESID 63 (C): CB 41.081 41.081 28.077 13.004 RESID 63 (C): H 6.446 6.446 8.211 -1.765 RESID 64 (F): N 116.155 116.155 116.943 -0.788 RESID 64 (F): HA 4.220 4.220 4.475 -0.255 RESID 64 (F): C 177.110 177.110 177.231 -0.121 RESID 64 (F): CA 59.591 59.591 59.388 0.203 RESID 64 (F): CB 41.149 41.149 37.848 3.301 RESID 64 (F): H 7.697 7.697 7.640 0.057 RESID 65 (V): N 119.794 119.794 120.077 -0.283 RESID 65 (V): HA 3.965 3.965 3.797 0.168 RESID 65 (V): C 176.948 176.948 175.628 1.320 RESID 65 (V): CA 66.963 66.963 65.761 1.202 RESID 65 (V): CB 31.084 31.084 31.639 -0.555 RESID 65 (V): H 8.449 8.449 7.173 1.276 RESID 66 (S): N 113.648 113.648 109.636 4.012 RESID 66 (S): HA 5.041 5.041 4.388 0.653 RESID 66 (S): C 173.905 173.905 172.255 1.650 RESID 66 (S): CA 56.701 56.701 57.764 -1.063 RESID 66 (S): CB 65.738 65.738 63.661 2.077 RESID 66 (S): H 7.706 7.706 7.461 0.245 RESID 67 (A): N 115.370 115.370 127.048 -11.678 RESID 67 (A): HA 4.044 4.044 4.283 -0.239 RESID 67 (A): C 175.316 175.316 174.447 0.869 RESID 67 (A): CA 52.122 52.122 51.715 0.407 RESID 67 (A): CB 23.827 23.827 20.553 3.274 RESID 67 (A): H 9.280 9.280 7.628 1.652 RESID 68 (F): N 116.820 116.820 117.059 -0.239 RESID 68 (F): HA 4.999 4.999 5.128 -0.129 RESID 68 (F): C 176.533 176.533 176.483 0.050 RESID 68 (F): CA 57.538 57.538 56.837 0.701 RESID 68 (F): CB 38.964 38.964 39.759 -0.795 RESID 68 (F): H 8.520 8.520 7.940 0.580 RESID 69 (N): N 118.203 118.203 121.102 -2.899 RESID 69 (N): HA 5.042 5.042 4.783 0.259 RESID 69 (N): C 176.820 176.820 177.519 -0.699 RESID 69 (N): CA 51.036 51.036 52.650 -1.614 RESID 69 (N): CB 39.494 39.494 39.261 0.233 RESID 69 (N): H 8.498 8.498 8.920 -0.422 RESID 70 (L): N 118.189 118.189 120.498 -2.309 RESID 70 (L): HA 4.279 4.279 4.346 -0.067 RESID 70 (L): C 178.484 178.484 177.807 0.677 RESID 70 (L): CA 57.764 57.764 57.904 -0.140 RESID 70 (L): CB 41.638 41.638 41.567 0.071 RESID 70 (L): H 8.514 8.514 8.846 -0.332 RESID 71 (S): N 113.939 113.939 112.310 1.629 RESID 71 (S): HA 4.572 4.572 4.487 0.085 RESID 71 (S): C 174.682 174.682 175.721 -1.039 RESID 71 (S): CA 58.758 58.758 58.696 0.062 RESID 71 (S): CB 63.762 63.762 63.384 0.378 RESID 71 (S): H 8.049 8.049 8.056 -0.007 RESID 72 (G): N 109.936 109.936 109.015 0.921 RESID 72 (G): C 173.549 173.549 173.457 0.092 RESID 72 (G): CA 45.638 45.638 45.612 0.026 RESID 72 (G): H 8.641 8.641 8.107 0.534 RESID 73 (K): N 119.884 119.884 119.122 0.762 RESID 73 (K): HA 4.553 4.553 4.479 0.074 RESID 73 (K): C 175.750 175.750 175.354 0.396 RESID 73 (K): CA 54.658 54.658 54.960 -0.302 RESID 73 (K): CB 33.741 33.741 33.712 0.029 RESID 73 (K): H 7.738 7.738 7.809 -0.071 RESID 74 (N): HA 4.520 4.520 4.951 -0.431 RESID 74 (N): C 174.680 174.680 174.931 -0.251 RESID 74 (N): CA 54.232 54.232 52.944 1.288 RESID 74 (N): CB 39.327 39.327 38.381 0.946 RESID 75 (E): N 124.834 124.834 126.182 -1.348 RESID 75 (E): HA 4.598 4.598 4.412 0.186 RESID 75 (E): C 174.547 174.547 175.505 -0.958 RESID 75 (E): CA 54.887 54.887 55.277 -0.390 RESID 75 (E): CB 32.908 32.908 34.157 -1.249 RESID 75 (E): H 8.835 8.835 8.053 0.782 RESID 76 (N): N 121.549 121.549 120.829 0.720 RESID 76 (N): HA 4.675 4.675 4.649 0.026 RESID 76 (N): C 175.670 175.670 175.998 -0.328 RESID 76 (N): CA 54.120 54.120 53.963 0.157 RESID 76 (N): CB 39.042 39.042 38.764 0.278 RESID 76 (N): H 8.580 8.580 8.697 -0.117 RESID 77 (L): N 125.808 125.808 123.202 2.606 RESID 77 (L): HA 4.107 4.107 4.481 -0.374 RESID 77 (L): C 178.104 178.104 177.348 0.756 RESID 77 (L): CA 55.991 55.991 54.612 1.379 RESID 77 (L): CB 42.384 42.384 42.231 0.153 RESID 77 (L): H 8.610 8.610 8.319 0.291 RESID 78 (E): HA 4.016 4.016 4.234 -0.218 RESID 78 (E): C 176.833 176.833 177.445 -0.612 RESID 78 (E): CA 59.650 59.650 58.532 1.117 RESID 78 (E): CB 29.684 29.684 28.443 1.241 RESID 79 (N): N 114.719 114.719 116.964 -2.245 RESID 79 (N): HA 4.564 4.564 4.445 0.119 RESID 79 (N): C 175.510 175.510 176.463 -0.953 RESID 79 (N): CA 54.392 54.392 55.273 -0.881 RESID 79 (N): CB 38.718 38.718 38.264 0.454 RESID 79 (N): H 8.257 8.257 8.445 -0.188 RESID 80 (K): N 118.906 118.906 118.348 0.558 RESID 80 (K): HA 4.293 4.293 4.178 0.115 RESID 80 (K): C 175.748 175.748 176.506 -0.758 RESID 80 (K): CA 57.765 57.765 56.927 0.838 RESID 80 (K): CB 34.345 34.345 33.135 1.210 RESID 80 (K): H 7.818 7.818 7.821 -0.003 RESID 81 (L): HA 4.150 4.150 4.418 -0.268 RESID 81 (L): C 174.688 174.688 174.256 0.432 RESID 81 (L): CA 54.522 54.522 53.672 0.850 RESID 81 (L): CB 43.063 43.063 44.914 -1.851 RESID 82 (K): HA 4.169 4.169 4.277 -0.108 RESID 82 (K): C 175.701 175.701 175.848 -0.147 RESID 82 (K): CA 56.168 56.168 55.592 0.576 RESID 82 (K): CB 30.017 30.017 30.543 -0.526 RESID 83 (L): N 120.762 120.762 124.600 -3.838 RESID 83 (L): HA 4.420 4.420 4.299 0.121 RESID 83 (L): C 177.184 177.184 177.723 -0.539 RESID 83 (L): CA 55.219 55.219 54.939 0.280 RESID 83 (L): CB 42.311 42.311 42.592 -0.281 RESID 83 (L): H 7.485 7.485 7.702 -0.217 RESID 84 (T): N 110.955 110.955 114.105 -3.150 RESID 84 (T): HA 4.712 4.712 4.566 0.146 RESID 84 (T): C 173.001 173.001 173.642 -0.641 RESID 84 (T): CA 59.883 59.883 60.699 -0.816 RESID 84 (T): CB 71.825 71.825 72.341 -0.516 RESID 84 (T): H 8.519 8.519 8.202 0.317 RESID 85 (N): N 117.589 117.589 117.152 0.437 RESID 85 (N): HA 4.146 4.146 4.376 -0.230 RESID 85 (N): C 173.572 173.572 174.286 -0.714 RESID 85 (N): CA 54.319 54.319 54.126 0.193 RESID 85 (N): CB 38.908 38.908 37.114 1.794 RESID 85 (N): H 8.850 8.850 8.780 0.070 RESID 86 (I): HA 4.292 4.292 4.403 -0.111 RESID 86 (I): C 177.346 177.346 176.111 1.235 RESID 86 (I): CA 62.807 62.807 61.548 1.259 RESID 86 (I): CB 38.699 38.699 38.914 -0.215 RESID 87 (I): N 131.807 131.807 128.906 2.901 RESID 87 (I): HA 4.255 4.255 4.523 -0.268 RESID 87 (I): C 174.493 174.493 174.374 0.119 RESID 87 (I): CA 60.152 60.152 60.041 0.111 RESID 87 (I): CB 41.110 41.110 39.319 1.791 RESID 87 (I): H 9.166 9.166 8.669 0.497 RESID 88 (M): HA 4.017 4.017 4.582 -0.565 RESID 88 (M): C 173.613 173.613 174.476 -0.863 RESID 88 (M): CA 53.287 53.287 54.838 -1.551 RESID 88 (M): CB 33.478 33.478 34.767 -1.289 RESID 89 (D): HA 4.697 4.697 4.911 -0.214 RESID 89 (D): C 176.750 176.750 175.935 0.815 RESID 89 (D): CA 52.101 52.101 52.860 -0.759 RESID 89 (D): CB 40.191 40.191 41.402 -1.211 RESID 90 (H): HA 4.441 4.441 4.323 0.118 RESID 90 (H): C 175.625 175.625 175.876 -0.251 RESID 90 (H): CA 58.254 58.254 58.925 -0.671 RESID 90 (H): CB 28.579 28.579 30.410 -1.831 RESID 91 (Y): HA 4.440 4.440 4.303 0.137 RESID 91 (Y): C 177.915 177.915 175.609 2.306 RESID 91 (Y): CA 60.760 60.760 61.021 -0.261 RESID 91 (Y): CB 38.067 38.067 38.470 -0.403 RESID 92 (N): N 113.661 113.661 113.612 0.049 RESID 92 (N): HA 4.773 4.773 4.518 0.256 RESID 92 (N): C 174.762 174.762 174.744 0.018 RESID 92 (N): CA 52.615 52.615 52.710 -0.095 RESID 92 (N): CB 39.282 39.282 38.301 0.981 RESID 92 (N): H 7.713 7.713 8.394 -0.681 RESID 93 (N): N 125.176 125.176 114.873 10.303 RESID 93 (N): HA 4.709 4.709 4.325 0.384 RESID 93 (N): C 172.729 172.729 172.944 -0.215 RESID 93 (N): CA 52.735 52.735 54.591 -1.856 RESID 93 (N): CB 37.961 37.961 36.830 1.131 RESID 93 (N): H 7.804 7.804 7.833 -0.029 RESID 94 (T): N 109.900 109.900 111.678 -1.778 RESID 94 (T): HA 4.852 4.852 4.916 -0.064 RESID 94 (T): C 170.824 170.824 171.652 -0.828 RESID 94 (T): CA 61.817 61.817 60.134 1.683 RESID 94 (T): CB 71.074 71.074 70.901 0.173 RESID 94 (T): H 7.654 7.654 7.372 0.282 RESID 95 (F): N 126.721 126.721 124.675 2.046 RESID 95 (F): HA 5.108 5.108 5.305 -0.197 RESID 95 (F): C 174.143 174.143 174.173 -0.030 RESID 95 (F): CA 55.569 55.569 55.417 0.152 RESID 95 (F): CB 42.793 42.793 42.459 0.334 RESID 95 (F): H 8.166 8.166 7.851 0.315 RESID 96 (Y): N 115.709 115.709 120.233 -4.524 RESID 96 (Y): HA 6.067 6.067 5.408 0.659 RESID 96 (Y): C 175.734 175.734 174.702 1.032 RESID 96 (Y): CA 56.432 56.432 56.752 -0.320 RESID 96 (Y): CB 44.167 44.167 42.812 1.355 RESID 96 (Y): H 9.149 9.149 8.760 0.389 RESID 97 (S): N 109.503 109.503 114.847 -5.344 RESID 97 (S): HA 4.430 4.430 4.928 -0.498 RESID 97 (S): C 170.684 170.684 173.098 -2.414 RESID 97 (S): CA 59.324 59.324 57.043 2.281 RESID 97 (S): CB 66.341 66.341 65.481 0.860 RESID 97 (S): H 8.921 8.921 9.311 -0.390 RESID 98 (R): HA 5.394 5.394 4.769 0.625 RESID 98 (R): C 175.850 175.850 175.512 0.338 RESID 98 (R): CA 54.176 54.176 54.307 -0.132 RESID 98 (R): CB 33.127 33.127 31.748 1.379 RESID 99 (L): HA 4.330 4.330 4.661 -0.331 RESID 99 (L): CA 53.806 53.806 53.092 0.714 RESID 99 (L): CB 40.903 40.903 42.143 -1.240 RESID 100 (P): HA 4.676 4.676 4.354 0.322 RESID 100 (P): C 175.744 175.744 176.388 -0.644 RESID 100 (P): CA 62.289 62.289 63.039 -0.750 RESID 100 (P): CB 32.786 32.786 32.503 0.283 RESID 101 (S): HA 4.126 4.126 4.380 -0.254 RESID 101 (S): C 173.214 173.214 174.066 -0.852 RESID 101 (S): CA 60.265 60.265 59.348 0.917 RESID 101 (S): CB 63.660 63.660 64.033 -0.373 RESID 102 (L): N 121.389 121.389 121.983 -0.594 RESID 102 (L): HA 4.532 4.532 4.587 -0.055 RESID 102 (L): C 175.187 175.187 175.175 0.012 RESID 102 (L): CA 54.686 54.686 54.878 -0.192 RESID 102 (L): CB 44.380 44.380 44.443 -0.063 RESID 102 (L): H 7.179 7.179 7.420 -0.240 RESID 103 (I): HA 4.443 4.443 4.466 -0.023 RESID 103 (I): C 175.490 175.490 175.869 -0.379 RESID 103 (I): CA 59.909 59.909 61.542 -1.633 RESID 103 (I): CB 39.678 39.678 39.470 0.208 RESID 104 (S): N 120.807 120.807 120.842 -0.035 RESID 104 (S): HA 4.581 4.581 4.586 -0.005 RESID 104 (S): C 173.234 173.234 174.026 -0.792 RESID 104 (S): CA 58.166 58.166 57.861 0.305 RESID 104 (S): CB 64.341 64.341 63.870 0.471 RESID 104 (S): H 8.471 8.471 8.372 0.099 RESID 105 (D): N 119.103 119.103 123.334 -4.231 RESID 105 (D): HA 4.649 4.649 4.802 -0.153 RESID 105 (D): C 174.991 174.991 175.886 -0.895 RESID 105 (D): CA 53.734 53.734 54.359 -0.625 RESID 105 (D): CB 42.477 42.477 41.866 0.611 RESID 105 (D): H 8.060 8.060 8.018 0.042 RESID 106 (N): N 116.036 116.036 118.583 -2.547 RESID 106 (N): HA 4.735 4.735 4.876 -0.141 RESID 106 (N): C 174.308 174.308 175.374 -1.066 RESID 106 (N): CA 53.780 53.780 52.845 0.935 RESID 106 (N): CB 39.022 39.022 38.548 0.474 RESID 106 (N): H 8.389 8.389 8.432 -0.043 RESID 107 (W): N 119.645 119.645 121.346 -1.701 RESID 107 (W): HA 4.829 4.829 4.806 0.023 RESID 107 (W): C 174.949 174.949 175.347 -0.398 RESID 107 (W): CA 56.192 56.192 56.960 -0.768 RESID 107 (W): CB 32.213 32.213 29.568 2.645 RESID 107 (W): H 7.846 7.846 8.216 -0.369 RESID 108 (K): HA 5.462 5.462 4.695 0.767 RESID 108 (K): C 174.986 174.986 175.127 -0.141 RESID 108 (K): CA 56.196 56.196 55.185 1.011 RESID 108 (K): CB 36.215 36.215 36.209 0.006 RESID 109 (F): HA 5.545 5.545 5.400 0.145 RESID 109 (F): C 172.950 172.950 172.623 0.327 RESID 109 (F): CA 56.420 56.420 56.494 -0.074 RESID 109 (F): CB 41.891 41.891 42.125 -0.234 RESID 110 (F): N 115.390 115.390 115.176 0.214 RESID 110 (F): HA 6.032 6.032 5.159 0.873 RESID 110 (F): C 173.892 173.892 173.527 0.365 RESID 110 (F): CA 56.232 56.232 55.438 0.794 RESID 110 (F): CB 43.366 43.366 40.859 2.507 RESID 110 (F): H 9.267 9.267 7.748 1.519 RESID 111 (C): N 116.463 116.463 117.749 -1.286 RESID 111 (C): HA 5.061 5.061 4.889 0.172 RESID 111 (C): C 171.900 171.900 173.095 -1.195 RESID 111 (C): CA 53.852 53.852 57.474 -3.622 RESID 111 (C): CB 47.830 47.830 31.122 16.707 RESID 111 (C): H 9.274 9.274 8.711 0.563 RESID 112 (V): HA 5.202 5.202 5.244 -0.042 RESID 112 (V): C 175.041 175.041 174.491 0.550 RESID 112 (V): CA 60.443 60.443 60.127 0.316 RESID 112 (V): CB 36.577 36.577 36.445 0.132 RESID 112 (V): H 9.605 9.605 8.303 1.302 RESID 113 (C): HA 5.760 5.760 5.686 0.074 RESID 113 (C): C 173.601 173.601 174.042 -0.441 RESID 113 (C): CA 52.821 52.821 57.523 -4.702 RESID 113 (C): CB 43.946 43.946 30.478 13.468 RESID 114 (S): N 117.968 117.968 117.621 0.347 RESID 114 (S): HA 5.093 5.093 5.040 0.053 RESID 114 (S): C 172.267 172.267 172.746 -0.479 RESID 114 (S): CA 56.677 56.677 58.004 -1.327 RESID 114 (S): CB 66.795 66.795 65.732 1.063 RESID 114 (S): H 9.250 9.250 9.241 0.009 RESID 115 (K): HA 4.106 4.106 4.492 -0.386 RESID 115 (K): C 174.527 174.527 174.452 0.075 RESID 115 (K): CA 55.922 55.922 55.547 0.375 RESID 115 (K): CB 34.009 34.009 35.805 -1.796 RESID 115 (K): H 8.705 8.705 8.395 0.310 RESID 116 (D): HA 4.191 4.191 4.485 -0.294 RESID 116 (D): C 176.002 176.002 176.743 -0.741 RESID 116 (D): CA 56.314 56.314 55.556 0.758 RESID 116 (D): CB 40.447 40.447 41.050 -0.603 RESID 117 (N): N 116.913 116.913 118.511 -1.598 RESID 117 (N): HA 4.439 4.439 4.274 0.165 RESID 117 (N): C 174.246 174.246 173.713 0.533 RESID 117 (N): CA 54.433 54.433 54.262 0.171 RESID 117 (N): CB 38.182 38.182 38.229 -0.047 RESID 117 (N): H 8.752 8.752 8.654 0.098 RESID 118 (E): N 116.615 116.615 118.030 -1.415 RESID 118 (E): HA 4.760 4.760 4.483 0.277 RESID 118 (E): C 177.397 177.397 175.719 1.678 RESID 118 (E): CA 54.309 54.309 54.817 -0.508 RESID 118 (E): CB 31.091 31.091 33.074 -1.983 RESID 118 (E): H 7.819 7.819 8.191 -0.372 RESID 119 (K): HA 4.165 4.165 4.159 0.006 RESID 119 (K): C 177.626 177.626 176.646 0.980 RESID 119 (K): CA 57.540 57.540 57.184 0.356 RESID 119 (K): CB 32.845 32.845 32.548 0.297 RESID 120 (K): HA 4.305 4.305 4.614 -0.309 RESID 120 (K): C 174.312 174.312 175.593 -1.281 RESID 120 (K): CA 57.106 57.106 55.654 1.452 RESID 120 (K): CB 33.188 33.188 33.865 -0.678 RESID 121 (L): HA 4.559 4.559 4.279 0.280 RESID 121 (L): C 174.893 174.893 175.302 -0.409 RESID 121 (L): CA 52.604 52.604 53.487 -0.883 RESID 121 (L): CB 39.606 39.606 42.921 -3.315 RESID 122 (V): HA 4.361 4.361 4.621 -0.260 RESID 122 (V): C 173.909 173.909 174.431 -0.522 RESID 122 (V): CA 62.028 62.028 60.998 1.030 RESID 122 (V): CB 33.594 33.594 33.911 -0.317 RESID 123 (F): HA 5.175 5.175 4.913 0.262 RESID 123 (F): C 173.230 173.230 173.030 0.200 RESID 123 (F): CA 56.314 56.314 56.109 0.205 RESID 123 (F): CB 40.832 40.832 41.253 -0.421 RESID 124 (T): N 121.688 121.688 123.667 -1.979 RESID 124 (T): HA 4.885 4.885 4.650 0.235 RESID 124 (T): C 170.874 170.874 172.098 -1.224 RESID 124 (T): CA 60.087 60.087 59.508 0.579 RESID 124 (T): CB 70.942 70.942 70.912 0.030 RESID 124 (T): H 8.493 8.493 8.072 0.421 RESID 125 (V): N 125.781 125.781 120.149 5.632 RESID 125 (V): HA 4.516 4.516 5.029 -0.513 RESID 125 (V): C 173.796 173.796 172.890 0.906 RESID 125 (V): CA 59.792 59.792 58.286 1.506 RESID 125 (V): CB 33.234 33.234 35.388 -2.154 RESID 125 (V): H 8.275 8.275 7.809 0.466 RESID 126 (E): HA 4.889 4.889 4.771 0.118 RESID 126 (E): C 173.519 173.519 174.294 -0.775 RESID 126 (E): CA 53.966 53.966 54.157 -0.191 RESID 126 (E): CB 32.962 32.962 33.596 -0.634 RESID 126 (E): H 8.262 8.262 7.951 0.311 N HA C CA CB H RESID 3 (V): ----- -0.279 0.388 1.367 0.081 ----- RESID 4 (K): 0.931 -0.040 -0.886 1.345 0.152 0.103 RESID 5 (G): 0.477 ----- 1.469 0.741 ----- 0.037 RESID 6 (C): -5.992 -0.016 -2.194 -2.249 21.905 -1.613 RESID 7 (D): ----- -0.203 0.030 -0.116 -0.642 ----- RESID 8 (F): ----- 0.334 -1.714 0.913 0.614 ----- RESID 9 (T): -7.097 0.099 0.116 -0.561 0.061 0.538 RESID 10 (T): 1.451 -0.097 -3.039 -0.964 -3.562 -0.397 RESID 11 (S): -2.860 -0.427 0.249 -1.912 0.006 -0.704 RESID 12 (E): 5.859 0.113 0.147 -0.539 -0.444 0.113 RESID 13 (S): -3.334 -0.356 1.777 0.182 0.136 -0.290 RESID 14 (T): -0.891 0.101 0.065 -1.514 0.223 0.341 RESID 15 (I): 7.746 -0.123 1.320 1.747 2.473 0.418 RESID 16 (F): -2.060 0.014 0.661 0.203 1.993 0.337 RESID 17 (S): -1.548 -0.410 -0.511 1.103 -0.587 -0.257 RESID 18 (K): 1.872 0.207 -0.995 0.974 0.535 0.366 RESID 19 (G): 2.561 ----- -0.340 0.216 ----- -0.045 RESID 20 (Y): 0.069 -0.104 -1.128 0.419 0.307 -0.727 RESID 21 (S): 0.356 -0.267 -0.177 0.956 -0.151 0.457 RESID 22 (I): 2.198 0.172 1.320 -0.757 0.070 -0.004 RESID 23 (N): ----- 0.027 -1.087 0.002 -0.231 ----- RESID 24 (E): -2.161 0.259 -0.578 -1.049 1.200 -0.602 RESID 25 (I): ----- 0.195 0.060 -0.876 0.675 ----- RESID 26 (S): 2.088 0.247 -0.538 -1.443 -0.453 -0.477 RESID 27 (N): 0.938 -0.180 0.976 -0.075 -1.825 0.394 RESID 28 (K): -1.149 0.164 0.781 0.295 1.980 -0.049 RESID 29 (S): ----- 0.098 -0.380 -1.018 -0.085 ----- RESID 30 (S): -0.615 0.054 -0.498 -2.419 0.313 -0.541 RESID 31 (N): 1.236 -0.064 -1.091 0.139 -0.876 -0.175 RESID 32 (N): -1.615 0.030 -0.756 0.014 0.201 -0.205 RESID 33 (Q): 1.655 0.062 -0.682 -1.496 -0.321 -0.116 RESID 34 (Q): ----- -0.012 0.314 -0.209 0.705 -0.006 RESID 35 (D): ----- 0.168 -0.275 -0.294 1.315 -0.130 RESID 36 (I): -3.453 -0.079 -0.790 1.341 0.007 0.513 RESID 37 (V): ----- -0.264 -0.830 0.681 -1.612 ----- RESID 38 (C): ----- 0.017 -2.241 -3.002 23.354 ----- RESID 39 (T): 0.325 0.164 0.365 -1.010 0.481 -0.310 RESID 40 (V): 3.291 -0.345 -0.207 0.576 -0.694 0.875 RESID 41 (K): ----- 0.231 -0.386 -0.997 -1.385 ----- RESID 42 (A): ----- -0.246 -0.194 0.891 1.360 ----- RESID 43 (H): ----- 0.012 -2.140 -2.025 -2.458 0.112 RESID 44 (A): ----- -0.070 -0.049 -0.542 0.085 0.367 RESID 45 (N): -0.063 -0.501 -0.123 2.088 -0.733 -1.262 RESID 46 (D): 0.641 -0.111 -0.488 1.355 0.120 -0.294 RESID 47 (L): 2.334 0.531 -1.182 -0.172 0.788 -0.316 RESID 48 (I): ----- 0.626 0.633 -0.008 2.763 ----- RESID 49 (G): -7.997 ----- -2.223 2.286 ----- -0.524 RESID 50 (F): -1.383 0.047 -0.064 -0.635 0.239 0.355 RESID 51 (K): -0.995 0.155 1.735 -0.571 0.698 0.053 RESID 52 (C): ----- -0.099 ----- -4.505 11.309 ----- RESID 53 (P): ----- -0.099 0.322 -0.757 -1.107 ----- RESID 54 (S): ----- -0.098 -0.462 0.976 -0.115 ----- RESID 55 (N): -2.418 -0.125 -0.234 0.294 -1.906 0.479 RESID 56 (Y): 1.342 0.085 0.988 -0.024 -2.485 0.037 RESID 57 (S): 0.633 0.141 0.179 0.045 -0.011 0.917 RESID 58 (V): 3.345 0.287 -0.347 0.823 1.200 -0.337 RESID 59 (E): ----- -0.269 ----- -0.600 0.337 ----- RESID 60 (P): ----- 0.032 0.476 -0.397 1.792 ----- RESID 61 (H): ----- -0.170 -0.351 0.459 -2.421 ----- RESID 62 (D): ----- 0.296 ----- -1.700 -1.135 ----- RESID 63 (C): 2.268 -0.525 -3.380 -0.558 13.004 -1.765 RESID 64 (F): -0.788 -0.255 -0.121 0.203 3.301 0.057 RESID 65 (V): -0.283 0.168 1.320 1.202 -0.555 1.276 RESID 66 (S): 4.012 0.653 1.650 -1.063 2.077 0.245 RESID 67 (A): -11.678 -0.239 0.869 0.407 3.274 1.652 RESID 68 (F): -0.239 -0.129 0.050 0.701 -0.795 0.580 RESID 69 (N): -2.899 0.259 -0.699 -1.614 0.233 -0.422 RESID 70 (L): -2.309 -0.067 0.677 -0.140 0.071 -0.332 RESID 71 (S): 1.629 0.085 -1.039 0.062 0.378 -0.007 RESID 72 (G): 0.921 ----- 0.092 0.026 ----- 0.534 RESID 73 (K): 0.762 0.074 0.396 -0.302 0.029 -0.071 RESID 74 (N): ----- -0.431 -0.251 1.288 0.946 ----- RESID 75 (E): -1.348 0.186 -0.958 -0.390 -1.249 0.782 RESID 76 (N): 0.720 0.026 -0.328 0.157 0.278 -0.117 RESID 77 (L): 2.606 -0.374 0.756 1.379 0.153 0.291 RESID 78 (E): ----- -0.218 -0.612 1.117 1.241 ----- RESID 79 (N): -2.245 0.119 -0.953 -0.881 0.454 -0.188 RESID 80 (K): 0.558 0.115 -0.758 0.838 1.210 -0.003 RESID 81 (L): ----- -0.268 0.432 0.850 -1.851 ----- RESID 82 (K): ----- -0.108 -0.147 0.576 -0.526 ----- RESID 83 (L): -3.838 0.121 -0.539 0.280 -0.281 -0.217 RESID 84 (T): -3.150 0.146 -0.641 -0.816 -0.516 0.317 RESID 85 (N): 0.437 -0.230 -0.714 0.193 1.794 0.070 RESID 86 (I): ----- -0.111 1.235 1.259 -0.215 ----- RESID 87 (I): 2.901 -0.268 0.119 0.111 1.791 0.497 RESID 88 (M): ----- -0.565 -0.863 -1.551 -1.289 ----- RESID 89 (D): ----- -0.214 0.815 -0.759 -1.211 ----- RESID 90 (H): ----- 0.118 -0.251 -0.671 -1.831 ----- RESID 91 (Y): ----- 0.137 2.306 -0.261 -0.403 ----- RESID 92 (N): 0.049 0.256 0.018 -0.095 0.981 -0.681 RESID 93 (N): 10.303 0.384 -0.215 -1.856 1.131 -0.029 RESID 94 (T): -1.778 -0.064 -0.828 1.683 0.173 0.282 RESID 95 (F): 2.046 -0.197 -0.030 0.152 0.334 0.315 RESID 96 (Y): -4.524 0.659 1.032 -0.320 1.355 0.389 RESID 97 (S): -5.344 -0.498 -2.414 2.281 0.860 -0.390 RESID 98 (R): ----- 0.625 0.338 -0.132 1.379 ----- RESID 99 (L): ----- -0.331 ----- 0.714 -1.240 ----- RESID 100 (P): ----- 0.322 -0.644 -0.750 0.283 ----- RESID 101 (S): ----- -0.254 -0.852 0.917 -0.373 ----- RESID 102 (L): -0.594 -0.055 0.012 -0.192 -0.063 -0.240 RESID 103 (I): ----- -0.023 -0.379 -1.633 0.208 ----- RESID 104 (S): -0.035 -0.005 -0.792 0.305 0.471 0.099 RESID 105 (D): -4.231 -0.153 -0.895 -0.625 0.611 0.042 RESID 106 (N): -2.547 -0.141 -1.066 0.935 0.474 -0.043 RESID 107 (W): -1.701 0.023 -0.398 -0.768 2.645 -0.369 RESID 108 (K): ----- 0.767 -0.141 1.011 0.006 ----- RESID 109 (F): ----- 0.145 0.327 -0.074 -0.234 ----- RESID 110 (F): 0.214 0.873 0.365 0.794 2.507 1.519 RESID 111 (C): -1.286 0.172 -1.195 -3.622 16.707 0.563 RESID 112 (V): ----- -0.042 0.550 0.316 0.132 1.302 RESID 113 (C): ----- 0.074 -0.441 -4.702 13.468 ----- RESID 114 (S): 0.347 0.053 -0.479 -1.327 1.063 0.009 RESID 115 (K): ----- -0.386 0.075 0.375 -1.796 0.310 RESID 116 (D): ----- -0.294 -0.741 0.758 -0.603 ----- RESID 117 (N): -1.598 0.165 0.533 0.171 -0.047 0.098 RESID 118 (E): -1.415 0.277 1.678 -0.508 -1.983 -0.372 RESID 119 (K): ----- 0.006 0.980 0.356 0.297 ----- RESID 120 (K): ----- -0.309 -1.281 1.452 -0.678 ----- RESID 121 (L): ----- 0.280 -0.409 -0.883 -3.315 ----- RESID 122 (V): ----- -0.260 -0.522 1.030 -0.317 ----- RESID 123 (F): ----- 0.262 0.200 0.205 -0.421 ----- RESID 124 (T): -1.979 0.235 -1.224 0.579 0.030 0.421 RESID 125 (V): 5.632 -0.513 0.906 1.506 -2.154 0.466 RESID 126 (E): ----- 0.118 -0.775 -0.191 -0.634 0.311 DATA CS_STAT_INFO N RMS: 3.275 ppm Count: 76 Average Difference: 0.325 +/- 3.280 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 129 Average Difference: -0.006 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 121 Average Difference: 0.206 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 125 Average Difference: 0.099 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 4.029 ppm Count: 121 Average Difference: -0.868 +/- 3.950 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 83 Average Difference: -0.056 +/- 0.567 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.559 -0.390 RESID 2 (K): C 176.160 176.160 174.794 1.366 RESID 2 (K): CA 55.965 55.965 55.832 0.133 RESID 2 (K): CB 33.265 33.265 35.217 -1.952 RESID 3 (V): HA 3.913 3.913 4.139 -0.226 RESID 3 (V): C 175.820 175.820 175.861 -0.041 RESID 3 (V): CA 62.488 62.488 61.226 1.262 RESID 3 (V): CB 32.780 32.780 32.491 0.289 RESID 4 (K): N 129.029 129.029 127.475 1.554 RESID 4 (K): HA 4.507 4.507 4.545 -0.038 RESID 4 (K): C 174.923 174.923 176.159 -1.236 RESID 4 (K): CA 57.303 57.303 56.426 0.877 RESID 4 (K): CB 32.251 32.251 32.188 0.063 RESID 4 (K): H 8.507 8.507 8.367 0.140 RESID 5 (G): N 110.242 110.242 109.893 0.349 RESID 5 (G): C 173.333 173.333 171.838 1.495 RESID 5 (G): CA 46.264 46.264 45.497 0.767 RESID 5 (G): H 8.138 8.138 8.220 -0.082 RESID 6 (C): N 114.306 114.306 120.045 -5.739 RESID 6 (C): HA 5.251 5.251 4.984 0.267 RESID 6 (C): C 170.891 170.891 172.875 -1.984 RESID 6 (C): CA 54.850 54.850 57.445 -2.595 RESID 6 (C): CB 51.150 51.150 29.477 21.673 RESID 6 (C): H 6.750 6.750 8.230 -1.480 RESID 7 (D): HA 4.748 4.748 5.012 -0.264 RESID 7 (D): C 175.607 175.607 175.512 0.095 RESID 7 (D): CA 52.238 52.238 52.416 -0.178 RESID 7 (D): CB 41.617 41.617 42.078 -0.461 RESID 8 (F): HA 4.877 4.877 4.565 0.312 RESID 8 (F): C 173.972 173.972 175.865 -1.893 RESID 8 (F): CA 59.455 59.455 58.608 0.848 RESID 8 (F): CB 39.219 39.219 39.004 0.215 RESID 9 (T): N 105.421 105.421 112.584 -7.163 RESID 9 (T): HA 4.611 4.611 4.454 0.157 RESID 9 (T): C 174.505 174.505 174.851 -0.346 RESID 9 (T): CA 61.988 61.988 63.760 -1.772 RESID 9 (T): CB 70.385 70.385 70.234 0.151 RESID 9 (T): H 8.996 8.996 8.501 0.495 RESID 10 (T): N 118.757 118.757 116.519 2.238 RESID 10 (T): HA 4.526 4.526 4.584 -0.058 RESID 10 (T): C 171.202 171.202 174.041 -2.839 RESID 10 (T): CA 60.774 60.774 61.699 -0.925 RESID 10 (T): CB 68.040 68.040 72.495 -4.455 RESID 10 (T): H 7.199 7.199 7.439 -0.240 RESID 11 (S): N 117.117 117.117 118.666 -1.549 RESID 11 (S): HA 3.907 3.907 4.299 -0.392 RESID 11 (S): C 174.988 174.988 174.741 0.247 RESID 11 (S): CA 59.563 59.563 60.755 -1.192 RESID 11 (S): CB 63.599 63.599 63.382 0.217 RESID 11 (S): H 7.997 7.997 8.730 -0.733 RESID 12 (E): N 125.013 125.013 120.726 4.287 RESID 12 (E): HA 4.565 4.565 4.512 0.053 RESID 12 (E): C 175.108 175.108 175.596 -0.488 RESID 12 (E): CA 54.259 54.259 54.786 -0.527 RESID 12 (E): CB 28.928 28.928 28.457 0.471 RESID 12 (E): H 8.375 8.375 8.279 0.096 RESID 13 (S): N 114.959 114.959 116.449 -1.490 RESID 13 (S): HA 4.130 4.130 4.456 -0.326 RESID 13 (S): C 176.833 176.833 174.791 2.042 RESID 13 (S): CA 58.707 58.707 58.638 0.069 RESID 13 (S): CB 63.598 63.598 64.841 -1.242 RESID 13 (S): H 7.879 7.879 7.984 -0.105 RESID 14 (T): N 117.688 117.688 116.339 1.349 RESID 14 (T): HA 4.348 4.348 4.483 -0.135 RESID 14 (T): C 174.550 174.550 175.395 -0.845 RESID 14 (T): CA 62.435 62.435 63.064 -0.629 RESID 14 (T): CB 69.114 69.114 68.457 0.658 RESID 14 (T): H 8.978 8.978 9.006 -0.028 RESID 15 (I): N 118.851 118.851 114.343 4.508 RESID 15 (I): HA 4.038 4.038 4.386 -0.348 RESID 15 (I): C 175.389 175.389 173.429 1.960 RESID 15 (I): CA 62.700 62.700 60.719 1.981 RESID 15 (I): CB 41.447 41.447 39.432 2.015 RESID 15 (I): H 7.947 7.947 7.978 -0.031 RESID 16 (F): N 116.409 116.409 119.680 -3.271 RESID 16 (F): HA 5.518 5.518 5.471 0.047 RESID 16 (F): C 176.700 176.700 175.755 0.945 RESID 16 (F): CA 57.462 57.462 56.451 1.011 RESID 16 (F): CB 42.712 42.712 42.355 0.357 RESID 16 (F): H 7.792 7.792 7.490 0.302 RESID 17 (S): N 114.126 114.126 116.099 -1.973 RESID 17 (S): HA 3.984 3.984 4.353 -0.369 RESID 17 (S): C 174.203 174.203 174.539 -0.336 RESID 17 (S): CA 61.176 61.176 61.069 0.106 RESID 17 (S): CB 63.438 63.438 64.012 -0.574 RESID 17 (S): H 8.666 8.666 8.588 0.078 RESID 18 (K): N 122.828 122.828 120.269 2.559 RESID 18 (K): HA 4.758 4.758 4.458 0.300 RESID 18 (K): C 174.029 174.029 174.600 -0.571 RESID 18 (K): CA 55.661 55.661 55.384 0.277 RESID 18 (K): CB 35.049 35.049 35.155 -0.106 RESID 18 (K): H 8.031 8.031 7.289 0.742 RESID 19 (G): N 112.051 112.051 110.135 1.916 RESID 19 (G): C 172.307 172.307 172.546 -0.239 RESID 19 (G): CA 44.946 44.946 45.239 -0.293 RESID 19 (G): H 8.092 8.092 7.826 0.266 RESID 20 (Y): N 120.060 120.060 118.120 1.940 RESID 20 (Y): HA 4.570 4.570 4.760 -0.190 RESID 20 (Y): C 173.557 173.557 174.755 -1.198 RESID 20 (Y): CA 57.512 57.512 57.158 0.354 RESID 20 (Y): CB 43.091 43.091 43.543 -0.452 RESID 20 (Y): H 7.968 7.968 8.932 -0.964 RESID 21 (S): N 115.201 115.201 115.845 -0.644 RESID 21 (S): HA 4.562 4.562 4.865 -0.303 RESID 21 (S): C 176.172 176.172 176.216 -0.044 RESID 21 (S): CA 56.537 56.537 55.279 1.258 RESID 21 (S): CB 65.257 65.257 65.016 0.241 RESID 21 (S): H 8.761 8.761 8.515 0.246 RESID 22 (I): N 122.867 122.867 122.205 0.662 RESID 22 (I): HA 4.159 4.159 3.892 0.267 RESID 22 (I): C 177.561 177.561 177.032 0.529 RESID 22 (I): CA 62.713 62.713 63.680 -0.967 RESID 22 (I): CB 37.855 37.855 37.764 0.091 RESID 22 (I): H 8.646 8.646 8.738 -0.092 RESID 23 (N): HA 4.545 4.545 4.465 0.080 RESID 23 (N): C 176.647 176.647 177.821 -1.174 RESID 23 (N): CA 55.506 55.506 56.240 -0.734 RESID 23 (N): CB 38.453 38.453 38.008 0.445 RESID 24 (E): N 118.601 118.601 119.007 -0.406 RESID 24 (E): HA 4.286 4.286 4.128 0.158 RESID 24 (E): C 177.998 177.998 178.186 -0.188 RESID 24 (E): CA 58.306 58.306 59.060 -0.754 RESID 24 (E): CB 30.658 30.658 29.803 0.855 RESID 24 (E): H 7.837 7.837 7.622 0.215 RESID 25 (I): HA 4.173 4.173 4.168 0.005 RESID 25 (I): C 176.641 176.641 177.139 -0.498 RESID 25 (I): CA 62.612 62.612 62.876 -0.264 RESID 25 (I): CB 38.360 38.360 38.358 0.001 RESID 26 (S): N 116.293 116.293 117.642 -1.349 RESID 26 (S): HA 4.663 4.663 4.332 0.331 RESID 26 (S): C 174.462 174.462 175.097 -0.635 RESID 26 (S): CA 58.392 58.392 60.069 -1.677 RESID 26 (S): CB 64.380 64.380 64.176 0.204 RESID 26 (S): H 7.813 7.813 8.189 -0.376 RESID 27 (N): N 121.919 121.919 122.012 -0.093 RESID 27 (N): HA 4.721 4.721 4.512 0.209 RESID 27 (N): C 175.869 175.869 175.753 0.116 RESID 27 (N): CA 54.010 54.010 53.776 0.234 RESID 27 (N): CB 38.640 38.640 38.107 0.533 RESID 27 (N): H 8.521 8.521 8.045 0.476 RESID 28 (K): N 121.697 121.697 126.007 -4.310 RESID 28 (K): HA 4.360 4.360 4.134 0.226 RESID 28 (K): C 176.952 176.952 176.956 -0.004 RESID 28 (K): CA 56.967 56.967 55.647 1.320 RESID 28 (K): CB 32.730 32.730 30.199 2.531 RESID 28 (K): H 8.367 8.367 8.643 -0.276 RESID 29 (S): HA 4.498 4.498 4.337 0.161 RESID 29 (S): C 174.741 174.741 175.210 -0.469 RESID 29 (S): CA 58.557 58.557 58.465 0.092 RESID 29 (S): CB 63.945 63.945 62.295 1.650 RESID 30 (S): N 116.470 116.470 120.018 -3.548 RESID 30 (S): HA 4.429 4.429 4.135 0.294 RESID 30 (S): C 174.467 174.467 175.893 -1.426 RESID 30 (S): CA 58.616 58.616 61.281 -2.665 RESID 30 (S): CB 63.834 63.834 63.087 0.747 RESID 30 (S): H 8.140 8.140 8.957 -0.817 RESID 31 (N): N 119.457 119.457 119.072 0.385 RESID 31 (N): HA 4.697 4.697 4.658 0.039 RESID 31 (N): C 174.930 174.930 173.982 0.948 RESID 31 (N): CA 53.583 53.583 53.313 0.270 RESID 31 (N): CB 38.733 38.733 37.143 1.590 RESID 31 (N): H 8.354 8.354 8.489 -0.135 RESID 32 (N): N 118.038 118.038 118.013 0.025 RESID 32 (N): HA 4.698 4.698 4.776 -0.078 RESID 32 (N): C 174.979 174.979 173.440 1.539 RESID 32 (N): CA 53.580 53.580 52.639 0.941 RESID 32 (N): CB 38.810 38.810 40.728 -1.918 RESID 32 (N): H 8.218 8.218 7.904 0.314 RESID 33 (Q): N 119.603 119.603 123.237 -3.634 RESID 33 (Q): HA 4.353 4.353 4.081 0.272 RESID 33 (Q): C 175.735 175.735 176.691 -0.956 RESID 33 (Q): CA 55.883 55.883 56.861 -0.978 RESID 33 (Q): CB 29.131 29.131 28.557 0.574 RESID 33 (Q): H 8.337 8.337 8.610 -0.273 RESID 34 (Q): HA 4.278 4.278 4.224 0.054 RESID 34 (Q): C 175.170 175.170 174.362 0.808 RESID 34 (Q): CA 56.102 56.102 55.218 0.884 RESID 34 (Q): CB 29.870 29.870 27.359 2.511 RESID 34 (Q): H 8.087 8.087 8.627 -0.540 RESID 35 (D): HA 4.720 4.720 5.143 -0.423 RESID 35 (D): C 175.810 175.810 174.788 1.022 RESID 35 (D): CA 54.292 54.292 53.032 1.260 RESID 35 (D): CB 41.462 41.462 43.094 -1.633 RESID 35 (D): H 8.033 8.033 8.077 -0.044 RESID 36 (I): N 122.378 122.378 125.777 -3.399 RESID 36 (I): HA 4.064 4.064 4.249 -0.185 RESID 36 (I): C 173.823 173.823 174.122 -0.299 RESID 36 (I): CA 60.506 60.506 59.002 1.504 RESID 36 (I): CB 37.712 37.712 38.225 -0.513 RESID 36 (I): H 8.421 8.421 8.544 -0.123 RESID 37 (V): HA 4.507 4.507 4.811 -0.304 RESID 37 (V): C 174.956 174.956 175.664 -0.708 RESID 37 (V): CA 61.535 61.535 60.769 0.766 RESID 37 (V): CB 32.932 32.932 34.353 -1.421 RESID 38 (C): HA 4.781 4.781 4.690 0.091 RESID 38 (C): C 172.106 172.106 174.429 -2.323 RESID 38 (C): CA 55.218 55.218 58.341 -3.123 RESID 38 (C): CB 49.957 49.957 26.287 23.671 RESID 39 (T): N 123.385 123.385 123.398 -0.013 RESID 39 (T): HA 4.998 4.998 4.965 0.033 RESID 39 (T): C 174.687 174.687 173.724 0.963 RESID 39 (T): CA 61.514 61.514 62.281 -0.767 RESID 39 (T): CB 69.880 69.880 69.302 0.578 RESID 39 (T): H 8.229 8.229 8.566 -0.337 RESID 40 (V): N 125.782 125.782 121.047 4.735 RESID 40 (V): HA 4.280 4.280 4.628 -0.348 RESID 40 (V): C 173.622 173.622 173.655 -0.033 RESID 40 (V): CA 60.407 60.407 59.412 0.995 RESID 40 (V): CB 34.800 34.800 35.336 -0.536 RESID 40 (V): H 8.892 8.892 7.905 0.987 RESID 41 (K): HA 4.905 4.905 4.856 0.049 RESID 41 (K): C 175.624 175.624 175.682 -0.058 RESID 41 (K): CA 54.247 54.247 55.097 -0.850 RESID 41 (K): CB 31.902 31.902 33.393 -1.491 RESID 42 (A): HA 4.307 4.307 4.689 -0.382 RESID 42 (A): C 175.028 175.028 175.589 -0.561 RESID 42 (A): CA 51.544 51.544 51.146 0.398 RESID 42 (A): CB 22.233 22.233 21.750 0.483 RESID 43 (H): HA 4.779 4.779 4.794 -0.015 RESID 43 (H): C 172.767 172.767 174.948 -2.181 RESID 43 (H): CA 53.601 53.601 55.316 -1.715 RESID 43 (H): CB 31.299 31.299 33.731 -2.432 RESID 43 (H): H 8.722 8.722 8.652 0.070 RESID 44 (A): HA 4.040 4.040 4.121 -0.081 RESID 44 (A): C 178.087 178.087 178.192 -0.105 RESID 44 (A): CA 53.862 53.862 54.235 -0.373 RESID 44 (A): CB 19.024 19.024 19.217 -0.193 RESID 44 (A): H 8.468 8.468 8.212 0.256 RESID 45 (N): N 113.483 113.483 113.837 -0.354 RESID 45 (N): HA 4.342 4.342 4.798 -0.456 RESID 45 (N): C 174.441 174.441 175.468 -1.027 RESID 45 (N): CA 55.328 55.328 53.136 2.192 RESID 45 (N): CB 38.679 38.679 39.531 -0.852 RESID 45 (N): H 7.356 7.356 8.120 -0.764 RESID 46 (D): N 120.941 120.941 121.686 -0.745 RESID 46 (D): HA 4.591 4.591 4.849 -0.258 RESID 46 (D): C 175.724 175.724 175.861 -0.137 RESID 46 (D): CA 56.169 56.169 54.422 1.746 RESID 46 (D): CB 41.519 41.519 41.542 -0.023 RESID 46 (D): H 7.959 7.959 8.079 -0.119 RESID 47 (L): N 123.735 123.735 121.695 2.040 RESID 47 (L): HA 4.976 4.976 4.425 0.551 RESID 47 (L): C 175.735 175.735 176.868 -1.133 RESID 47 (L): CA 54.691 54.691 54.970 -0.279 RESID 47 (L): CB 43.566 43.566 42.754 0.812 RESID 47 (L): H 8.156 8.156 8.565 -0.409 RESID 48 (I): HA 6.271 6.271 5.633 0.638 RESID 48 (I): C 175.979 175.979 175.305 0.674 RESID 48 (I): CA 58.953 58.953 58.950 0.003 RESID 48 (I): CB 44.138 44.138 41.223 2.915 RESID 49 (G): N 102.726 102.726 111.342 -8.616 RESID 49 (G): C 169.506 169.506 171.868 -2.362 RESID 49 (G): CA 48.190 48.190 46.025 2.165 RESID 49 (G): H 7.900 7.900 8.530 -0.630 RESID 50 (F): N 111.884 111.884 113.679 -1.795 RESID 50 (F): HA 3.913 3.913 3.571 0.342 RESID 50 (F): C 171.823 171.823 171.968 -0.145 RESID 50 (F): CA 55.727 55.727 56.538 -0.811 RESID 50 (F): CB 41.029 41.029 40.492 0.537 RESID 50 (F): H 8.248 8.248 7.937 0.311 RESID 51 (K): N 117.924 117.924 119.305 -1.381 RESID 51 (K): HA 5.384 5.384 5.273 0.111 RESID 51 (K): C 176.140 176.140 174.526 1.614 RESID 51 (K): CA 54.421 54.421 54.916 -0.495 RESID 51 (K): CB 37.920 37.920 37.255 0.665 RESID 51 (K): H 7.857 7.857 7.829 0.028 RESID 52 (C): HA 5.021 5.021 5.137 -0.116 RESID 52 (C): CA 52.191 52.191 56.817 -4.626 RESID 52 (C): CB 41.187 41.187 30.090 11.097 RESID 53 (P): HA 4.377 4.377 4.392 -0.015 RESID 53 (P): C 177.624 177.624 176.892 0.732 RESID 53 (P): CA 62.570 62.570 63.093 -0.523 RESID 53 (P): CB 31.256 31.256 32.410 -1.154 RESID 54 (S): HA 4.106 4.106 4.299 -0.193 RESID 54 (S): C 174.271 174.271 174.758 -0.487 RESID 54 (S): CA 61.221 61.221 60.176 1.044 RESID 54 (S): CB 63.243 63.243 63.228 0.015 RESID 55 (N): N 115.116 115.116 117.138 -2.022 RESID 55 (N): HA 4.673 4.673 4.811 -0.138 RESID 55 (N): C 174.556 174.556 173.980 0.576 RESID 55 (N): CA 53.864 53.864 53.610 0.254 RESID 55 (N): CB 36.924 36.924 38.856 -1.932 RESID 55 (N): H 8.712 8.712 8.316 0.396 RESID 56 (Y): N 120.489 120.489 118.219 2.270 RESID 56 (Y): HA 4.692 4.692 4.548 0.144 RESID 56 (Y): C 176.019 176.019 175.046 0.973 RESID 56 (Y): CA 57.469 57.469 58.301 -0.832 RESID 56 (Y): CB 38.698 38.698 40.682 -1.984 RESID 56 (Y): H 7.637 7.637 7.693 -0.056 RESID 57 (S): N 117.381 117.381 115.747 1.634 RESID 57 (S): HA 4.915 4.915 4.774 0.141 RESID 57 (S): C 173.649 173.649 173.913 -0.264 RESID 57 (S): CA 57.586 57.586 56.344 1.242 RESID 57 (S): CB 64.766 64.766 64.103 0.663 RESID 57 (S): H 9.323 9.323 8.395 0.928 RESID 58 (V): N 125.696 125.696 124.808 0.888 RESID 58 (V): HA 4.812 4.812 4.490 0.322 RESID 58 (V): C 174.911 174.911 175.445 -0.534 RESID 58 (V): CA 61.889 61.889 61.889 -0.000 RESID 58 (V): CB 33.185 33.185 32.680 0.505 RESID 58 (V): H 8.474 8.474 8.790 -0.316 RESID 59 (E): HA 4.660 4.660 4.878 -0.218 RESID 59 (E): CA 52.599 52.599 52.991 -0.392 RESID 59 (E): CB 32.910 32.910 33.033 -0.123 RESID 60 (P): HA 4.700 4.700 4.630 0.070 RESID 60 (P): C 176.708 176.708 176.403 0.305 RESID 60 (P): CA 62.731 62.731 63.080 -0.349 RESID 60 (P): CB 34.006 34.006 32.515 1.491 RESID 61 (H): HA 4.363 4.363 4.665 -0.302 RESID 61 (H): C 174.320 174.320 174.730 -0.410 RESID 61 (H): CA 58.473 58.473 58.037 0.436 RESID 61 (H): CB 28.515 28.515 31.157 -2.642 RESID 62 (D): HA 5.043 5.043 4.709 0.334 RESID 62 (D): CA 51.338 51.338 53.238 -1.900 RESID 62 (D): CB 38.510 38.510 39.481 -0.971 RESID 63 (C): N 120.346 120.346 118.039 2.307 RESID 63 (C): HA 4.223 4.223 4.752 -0.529 RESID 63 (C): C 171.976 171.976 175.509 -3.533 RESID 63 (C): CA 59.504 59.504 60.282 -0.778 RESID 63 (C): CB 41.081 41.081 28.017 13.064 RESID 63 (C): H 6.446 6.446 8.271 -1.825 RESID 64 (F): N 116.155 116.155 117.027 -0.872 RESID 64 (F): HA 4.220 4.220 4.458 -0.238 RESID 64 (F): C 177.110 177.110 177.140 -0.030 RESID 64 (F): CA 59.591 59.591 59.181 0.410 RESID 64 (F): CB 41.149 41.149 38.094 3.055 RESID 64 (F): H 7.697 7.697 7.808 -0.111 RESID 65 (V): N 119.794 119.794 119.175 0.619 RESID 65 (V): HA 3.965 3.965 3.749 0.216 RESID 65 (V): C 176.948 176.948 176.379 0.569 RESID 65 (V): CA 66.963 66.963 65.884 1.079 RESID 65 (V): CB 31.084 31.084 31.878 -0.794 RESID 65 (V): H 8.449 8.449 7.074 1.375 RESID 66 (S): N 113.648 113.648 112.337 1.311 RESID 66 (S): HA 5.041 5.041 4.696 0.345 RESID 66 (S): C 173.905 173.905 172.654 1.251 RESID 66 (S): CA 56.701 56.701 56.916 -0.214 RESID 66 (S): CB 65.738 65.738 63.904 1.834 RESID 66 (S): H 7.706 7.706 7.589 0.117 RESID 67 (A): N 115.370 115.370 127.095 -11.725 RESID 67 (A): HA 4.044 4.044 4.301 -0.257 RESID 67 (A): C 175.316 175.316 174.475 0.841 RESID 67 (A): CA 52.122 52.122 51.683 0.439 RESID 67 (A): CB 23.827 23.827 20.849 2.978 RESID 67 (A): H 9.280 9.280 8.249 1.031 RESID 68 (F): N 116.820 116.820 117.002 -0.182 RESID 68 (F): HA 4.999 4.999 5.261 -0.262 RESID 68 (F): C 176.533 176.533 176.449 0.084 RESID 68 (F): CA 57.538 57.538 56.956 0.581 RESID 68 (F): CB 38.964 38.964 40.042 -1.078 RESID 68 (F): H 8.520 8.520 8.533 -0.013 RESID 69 (N): N 118.203 118.203 119.252 -1.049 RESID 69 (N): HA 5.042 5.042 4.857 0.185 RESID 69 (N): C 176.820 176.820 177.388 -0.568 RESID 69 (N): CA 51.036 51.036 52.038 -1.002 RESID 69 (N): CB 39.494 39.494 39.514 -0.020 RESID 69 (N): H 8.498 8.498 8.681 -0.183 RESID 70 (L): N 118.189 118.189 121.185 -2.996 RESID 70 (L): HA 4.279 4.279 4.466 -0.187 RESID 70 (L): C 178.484 178.484 177.771 0.713 RESID 70 (L): CA 57.764 57.764 57.805 -0.041 RESID 70 (L): CB 41.638 41.638 41.807 -0.169 RESID 70 (L): H 8.514 8.514 8.888 -0.374 RESID 71 (S): N 113.939 113.939 113.239 0.700 RESID 71 (S): HA 4.572 4.572 4.512 0.060 RESID 71 (S): C 174.682 174.682 175.196 -0.514 RESID 71 (S): CA 58.758 58.758 58.532 0.226 RESID 71 (S): CB 63.762 63.762 63.289 0.473 RESID 71 (S): H 8.049 8.049 8.053 -0.004 RESID 72 (G): N 109.936 109.936 108.456 1.480 RESID 72 (G): C 173.549 173.549 173.602 -0.053 RESID 72 (G): CA 45.638 45.638 45.602 0.035 RESID 72 (G): H 8.641 8.641 7.902 0.739 RESID 73 (K): N 119.884 119.884 118.985 0.899 RESID 73 (K): HA 4.553 4.553 4.559 -0.006 RESID 73 (K): C 175.750 175.750 175.683 0.067 RESID 73 (K): CA 54.658 54.658 54.180 0.478 RESID 73 (K): CB 33.741 33.741 33.663 0.077 RESID 73 (K): H 7.738 7.738 7.853 -0.115 RESID 74 (N): HA 4.520 4.520 4.400 0.120 RESID 74 (N): C 174.680 174.680 174.866 -0.186 RESID 74 (N): CA 54.232 54.232 53.966 0.266 RESID 74 (N): CB 39.327 39.327 38.803 0.524 RESID 75 (E): N 124.834 124.834 124.283 0.551 RESID 75 (E): HA 4.598 4.598 4.475 0.123 RESID 75 (E): C 174.547 174.547 174.249 0.298 RESID 75 (E): CA 54.887 54.887 54.845 0.042 RESID 75 (E): CB 32.908 32.908 33.844 -0.936 RESID 75 (E): H 8.835 8.835 8.963 -0.128 RESID 76 (N): N 121.549 121.549 118.469 3.080 RESID 76 (N): HA 4.675 4.675 4.980 -0.305 RESID 76 (N): C 175.670 175.670 175.632 0.038 RESID 76 (N): CA 54.120 54.120 52.579 1.541 RESID 76 (N): CB 39.042 39.042 39.788 -0.746 RESID 76 (N): H 8.580 8.580 8.551 0.029 RESID 77 (L): N 125.808 125.808 125.701 0.107 RESID 77 (L): HA 4.107 4.107 4.485 -0.378 RESID 77 (L): C 178.104 178.104 177.331 0.773 RESID 77 (L): CA 55.991 55.991 54.630 1.361 RESID 77 (L): CB 42.384 42.384 42.941 -0.557 RESID 77 (L): H 8.610 8.610 8.316 0.294 RESID 78 (E): HA 4.016 4.016 4.075 -0.059 RESID 78 (E): C 176.833 176.833 177.940 -1.107 RESID 78 (E): CA 59.650 59.650 59.444 0.206 RESID 78 (E): CB 29.684 29.684 28.875 0.809 RESID 79 (N): N 114.719 114.719 117.074 -2.355 RESID 79 (N): HA 4.564 4.564 4.494 0.070 RESID 79 (N): C 175.510 175.510 177.649 -2.139 RESID 79 (N): CA 54.392 54.392 55.446 -1.054 RESID 79 (N): CB 38.718 38.718 37.763 0.955 RESID 79 (N): H 8.257 8.257 8.463 -0.206 RESID 80 (K): N 118.906 118.906 120.710 -1.804 RESID 80 (K): HA 4.293 4.293 4.159 0.134 RESID 80 (K): C 175.748 175.748 177.094 -1.346 RESID 80 (K): CA 57.765 57.765 57.544 0.221 RESID 80 (K): CB 34.345 34.345 33.069 1.276 RESID 80 (K): H 7.818 7.818 7.778 0.040 RESID 81 (L): HA 4.150 4.150 4.282 -0.132 RESID 81 (L): C 174.688 174.688 174.727 -0.039 RESID 81 (L): CA 54.522 54.522 53.700 0.821 RESID 81 (L): CB 43.063 43.063 44.333 -1.270 RESID 82 (K): HA 4.169 4.169 4.250 -0.081 RESID 82 (K): C 175.701 175.701 175.719 -0.018 RESID 82 (K): CA 56.168 56.168 55.411 0.757 RESID 82 (K): CB 30.017 30.017 31.063 -1.046 RESID 83 (L): N 120.762 120.762 125.839 -5.077 RESID 83 (L): HA 4.420 4.420 4.526 -0.106 RESID 83 (L): C 177.184 177.184 177.479 -0.295 RESID 83 (L): CA 55.219 55.219 54.013 1.206 RESID 83 (L): CB 42.311 42.311 43.545 -1.234 RESID 83 (L): H 7.485 7.485 8.176 -0.691 RESID 84 (T): N 110.955 110.955 114.018 -3.063 RESID 84 (T): HA 4.712 4.712 4.605 0.107 RESID 84 (T): C 173.001 173.001 174.265 -1.264 RESID 84 (T): CA 59.883 59.883 60.703 -0.820 RESID 84 (T): CB 71.825 71.825 71.558 0.267 RESID 84 (T): H 8.519 8.519 8.611 -0.092 RESID 85 (N): N 117.589 117.589 117.526 0.063 RESID 85 (N): HA 4.146 4.146 4.425 -0.279 RESID 85 (N): C 173.572 173.572 173.784 -0.212 RESID 85 (N): CA 54.319 54.319 53.839 0.480 RESID 85 (N): CB 38.908 38.908 37.056 1.852 RESID 85 (N): H 8.850 8.850 8.786 0.064 RESID 86 (I): HA 4.292 4.292 4.117 0.175 RESID 86 (I): C 177.346 177.346 176.031 1.315 RESID 86 (I): CA 62.807 62.807 61.600 1.207 RESID 86 (I): CB 38.699 38.699 38.854 -0.155 RESID 87 (I): N 131.807 131.807 129.104 2.703 RESID 87 (I): HA 4.255 4.255 4.498 -0.243 RESID 87 (I): C 174.493 174.493 174.305 0.188 RESID 87 (I): CA 60.152 60.152 59.984 0.168 RESID 87 (I): CB 41.110 41.110 38.619 2.491 RESID 87 (I): H 9.166 9.166 8.500 0.666 RESID 88 (M): HA 4.017 4.017 4.476 -0.459 RESID 88 (M): C 173.613 173.613 174.431 -0.818 RESID 88 (M): CA 53.287 53.287 54.734 -1.447 RESID 88 (M): CB 33.478 33.478 34.851 -1.373 RESID 89 (D): HA 4.697 4.697 4.867 -0.170 RESID 89 (D): C 176.750 176.750 175.996 0.754 RESID 89 (D): CA 52.101 52.101 52.808 -0.707 RESID 89 (D): CB 40.191 40.191 41.253 -1.062 RESID 90 (H): HA 4.441 4.441 4.319 0.122 RESID 90 (H): C 175.625 175.625 175.913 -0.288 RESID 90 (H): CA 58.254 58.254 59.013 -0.759 RESID 90 (H): CB 28.579 28.579 30.345 -1.766 RESID 91 (Y): HA 4.440 4.440 4.305 0.135 RESID 91 (Y): C 177.915 177.915 175.627 2.288 RESID 91 (Y): CA 60.760 60.760 61.066 -0.306 RESID 91 (Y): CB 38.067 38.067 38.478 -0.411 RESID 92 (N): N 113.661 113.661 112.971 0.690 RESID 92 (N): HA 4.773 4.773 4.463 0.310 RESID 92 (N): C 174.762 174.762 174.784 -0.022 RESID 92 (N): CA 52.615 52.615 52.721 -0.106 RESID 92 (N): CB 39.282 39.282 38.307 0.975 RESID 92 (N): H 7.713 7.713 8.416 -0.703 RESID 93 (N): N 125.176 125.176 114.375 10.801 RESID 93 (N): HA 4.709 4.709 4.384 0.325 RESID 93 (N): C 172.729 172.729 173.270 -0.541 RESID 93 (N): CA 52.735 52.735 54.441 -1.706 RESID 93 (N): CB 37.961 37.961 36.700 1.261 RESID 93 (N): H 7.804 7.804 7.880 -0.076 RESID 94 (T): N 109.900 109.900 112.220 -2.320 RESID 94 (T): HA 4.852 4.852 5.044 -0.192 RESID 94 (T): C 170.824 170.824 171.860 -1.036 RESID 94 (T): CA 61.817 61.817 60.398 1.419 RESID 94 (T): CB 71.074 71.074 71.348 -0.274 RESID 94 (T): H 7.654 7.654 7.373 0.281 RESID 95 (F): N 126.721 126.721 124.720 2.001 RESID 95 (F): HA 5.108 5.108 5.262 -0.154 RESID 95 (F): C 174.143 174.143 174.074 0.069 RESID 95 (F): CA 55.569 55.569 55.572 -0.003 RESID 95 (F): CB 42.793 42.793 42.717 0.076 RESID 95 (F): H 8.166 8.166 7.787 0.379 RESID 96 (Y): N 115.709 115.709 119.567 -3.858 RESID 96 (Y): HA 6.067 6.067 5.548 0.519 RESID 96 (Y): C 175.734 175.734 175.080 0.654 RESID 96 (Y): CA 56.432 56.432 56.586 -0.154 RESID 96 (Y): CB 44.167 44.167 43.016 1.151 RESID 96 (Y): H 9.149 9.149 8.546 0.603 RESID 97 (S): N 109.503 109.503 113.976 -4.473 RESID 97 (S): HA 4.430 4.430 4.939 -0.509 RESID 97 (S): C 170.684 170.684 173.069 -2.385 RESID 97 (S): CA 59.324 59.324 57.586 1.738 RESID 97 (S): CB 66.341 66.341 66.877 -0.536 RESID 97 (S): H 8.921 8.921 9.110 -0.189 RESID 98 (R): HA 5.394 5.394 4.773 0.621 RESID 98 (R): C 175.850 175.850 175.125 0.725 RESID 98 (R): CA 54.176 54.176 54.606 -0.430 RESID 98 (R): CB 33.127 33.127 32.001 1.126 RESID 99 (L): HA 4.330 4.330 4.643 -0.313 RESID 99 (L): CA 53.806 53.806 52.594 1.212 RESID 99 (L): CB 40.903 40.903 42.663 -1.760 RESID 100 (P): HA 4.676 4.676 4.370 0.306 RESID 100 (P): C 175.744 175.744 176.880 -1.136 RESID 100 (P): CA 62.289 62.289 62.989 -0.700 RESID 100 (P): CB 32.786 32.786 32.796 -0.010 RESID 101 (S): HA 4.126 4.126 4.234 -0.108 RESID 101 (S): C 173.214 173.214 174.121 -0.907 RESID 101 (S): CA 60.265 60.265 59.993 0.272 RESID 101 (S): CB 63.660 63.660 63.410 0.250 RESID 102 (L): N 121.389 121.389 121.487 -0.098 RESID 102 (L): HA 4.532 4.532 4.531 0.001 RESID 102 (L): C 175.187 175.187 175.188 -0.001 RESID 102 (L): CA 54.686 54.686 54.708 -0.022 RESID 102 (L): CB 44.380 44.380 43.518 0.862 RESID 102 (L): H 7.179 7.179 7.455 -0.276 RESID 103 (I): HA 4.443 4.443 4.386 0.057 RESID 103 (I): C 175.490 175.490 175.751 -0.261 RESID 103 (I): CA 59.909 59.909 61.623 -1.714 RESID 103 (I): CB 39.678 39.678 39.286 0.392 RESID 104 (S): N 120.807 120.807 119.638 1.169 RESID 104 (S): HA 4.581 4.581 4.700 -0.119 RESID 104 (S): C 173.234 173.234 173.887 -0.653 RESID 104 (S): CA 58.166 58.166 58.151 0.015 RESID 104 (S): CB 64.341 64.341 64.065 0.276 RESID 104 (S): H 8.471 8.471 8.370 0.101 RESID 105 (D): N 119.103 119.103 121.538 -2.435 RESID 105 (D): HA 4.649 4.649 4.759 -0.110 RESID 105 (D): C 174.991 174.991 175.626 -0.635 RESID 105 (D): CA 53.734 53.734 53.752 -0.018 RESID 105 (D): CB 42.477 42.477 42.317 0.160 RESID 105 (D): H 8.060 8.060 7.875 0.185 RESID 106 (N): N 116.036 116.036 118.999 -2.963 RESID 106 (N): HA 4.735 4.735 4.822 -0.087 RESID 106 (N): C 174.308 174.308 175.424 -1.116 RESID 106 (N): CA 53.780 53.780 52.726 1.054 RESID 106 (N): CB 39.022 39.022 38.210 0.812 RESID 106 (N): H 8.389 8.389 8.456 -0.067 RESID 107 (W): N 119.645 119.645 120.255 -0.610 RESID 107 (W): HA 4.829 4.829 4.612 0.217 RESID 107 (W): C 174.949 174.949 174.412 0.537 RESID 107 (W): CA 56.192 56.192 55.895 0.297 RESID 107 (W): CB 32.213 32.213 29.786 2.427 RESID 107 (W): H 7.846 7.846 7.709 0.137 RESID 108 (K): HA 5.462 5.462 4.555 0.907 RESID 108 (K): C 174.986 174.986 174.814 0.172 RESID 108 (K): CA 56.196 56.196 55.550 0.646 RESID 108 (K): CB 36.215 36.215 35.649 0.566 RESID 109 (F): HA 5.545 5.545 5.325 0.220 RESID 109 (F): C 172.950 172.950 172.447 0.503 RESID 109 (F): CA 56.420 56.420 56.281 0.139 RESID 109 (F): CB 41.891 41.891 41.779 0.112 RESID 110 (F): N 115.390 115.390 114.422 0.968 RESID 110 (F): HA 6.032 6.032 5.105 0.927 RESID 110 (F): C 173.892 173.892 173.559 0.333 RESID 110 (F): CA 56.232 56.232 55.620 0.612 RESID 110 (F): CB 43.366 43.366 40.841 2.525 RESID 110 (F): H 9.267 9.267 7.628 1.639 RESID 111 (C): N 116.463 116.463 117.845 -1.382 RESID 111 (C): HA 5.061 5.061 4.950 0.111 RESID 111 (C): C 171.900 171.900 173.105 -1.205 RESID 111 (C): CA 53.852 53.852 57.821 -3.969 RESID 111 (C): CB 47.830 47.830 31.007 16.823 RESID 111 (C): H 9.274 9.274 8.986 0.288 RESID 112 (V): HA 5.202 5.202 5.125 0.077 RESID 112 (V): C 175.041 175.041 174.390 0.651 RESID 112 (V): CA 60.443 60.443 60.671 -0.228 RESID 112 (V): CB 36.577 36.577 35.962 0.615 RESID 112 (V): H 9.605 9.605 8.288 1.317 RESID 113 (C): HA 5.760 5.760 5.528 0.232 RESID 113 (C): C 173.601 173.601 173.576 0.025 RESID 113 (C): CA 52.821 52.821 57.421 -4.600 RESID 113 (C): CB 43.946 43.946 29.519 14.427 RESID 114 (S): N 117.968 117.968 118.430 -0.462 RESID 114 (S): HA 5.093 5.093 5.041 0.052 RESID 114 (S): C 172.267 172.267 172.710 -0.443 RESID 114 (S): CA 56.677 56.677 57.730 -1.053 RESID 114 (S): CB 66.795 66.795 65.618 1.177 RESID 114 (S): H 9.250 9.250 9.318 -0.068 RESID 115 (K): HA 4.106 4.106 4.549 -0.443 RESID 115 (K): C 174.527 174.527 174.227 0.300 RESID 115 (K): CA 55.922 55.922 55.231 0.691 RESID 115 (K): CB 34.009 34.009 36.517 -2.508 RESID 115 (K): H 8.705 8.705 8.466 0.239 RESID 116 (D): HA 4.191 4.191 4.456 -0.265 RESID 116 (D): C 176.002 176.002 176.291 -0.289 RESID 116 (D): CA 56.314 56.314 54.592 1.722 RESID 116 (D): CB 40.447 40.447 41.110 -0.663 RESID 117 (N): N 116.913 116.913 118.453 -1.540 RESID 117 (N): HA 4.439 4.439 4.171 0.268 RESID 117 (N): C 174.246 174.246 173.555 0.691 RESID 117 (N): CA 54.433 54.433 54.564 -0.131 RESID 117 (N): CB 38.182 38.182 38.009 0.173 RESID 117 (N): H 8.752 8.752 8.579 0.173 RESID 118 (E): N 116.615 116.615 117.825 -1.210 RESID 118 (E): HA 4.760 4.760 4.486 0.274 RESID 118 (E): C 177.397 177.397 175.755 1.642 RESID 118 (E): CA 54.309 54.309 55.239 -0.930 RESID 118 (E): CB 31.091 31.091 33.418 -2.327 RESID 118 (E): H 7.819 7.819 8.181 -0.362 RESID 119 (K): HA 4.165 4.165 4.092 0.073 RESID 119 (K): C 177.626 177.626 176.660 0.966 RESID 119 (K): CA 57.540 57.540 57.141 0.399 RESID 119 (K): CB 32.845 32.845 32.847 -0.002 RESID 120 (K): HA 4.305 4.305 4.367 -0.062 RESID 120 (K): C 174.312 174.312 175.425 -1.113 RESID 120 (K): CA 57.106 57.106 55.825 1.281 RESID 120 (K): CB 33.188 33.188 34.004 -0.816 RESID 121 (L): HA 4.559 4.559 4.443 0.116 RESID 121 (L): C 174.893 174.893 175.061 -0.168 RESID 121 (L): CA 52.604 52.604 53.533 -0.929 RESID 121 (L): CB 39.606 39.606 42.776 -3.170 RESID 122 (V): HA 4.361 4.361 4.577 -0.216 RESID 122 (V): C 173.909 173.909 174.219 -0.310 RESID 122 (V): CA 62.028 62.028 61.323 0.705 RESID 122 (V): CB 33.594 33.594 33.817 -0.223 RESID 123 (F): HA 5.175 5.175 4.888 0.287 RESID 123 (F): C 173.230 173.230 173.163 0.067 RESID 123 (F): CA 56.314 56.314 56.212 0.102 RESID 123 (F): CB 40.832 40.832 41.433 -0.601 RESID 124 (T): N 121.688 121.688 124.000 -2.312 RESID 124 (T): HA 4.885 4.885 4.708 0.177 RESID 124 (T): C 170.874 170.874 172.167 -1.293 RESID 124 (T): CA 60.087 60.087 59.623 0.464 RESID 124 (T): CB 70.942 70.942 70.846 0.096 RESID 124 (T): H 8.493 8.493 8.053 0.440 RESID 125 (V): N 125.781 125.781 120.277 5.504 RESID 125 (V): HA 4.516 4.516 5.009 -0.493 RESID 125 (V): C 173.796 173.796 173.026 0.770 RESID 125 (V): CA 59.792 59.792 58.412 1.380 RESID 125 (V): CB 33.234 33.234 35.169 -1.935 RESID 125 (V): H 8.275 8.275 7.791 0.484 RESID 126 (E): HA 4.889 4.889 4.765 0.124 RESID 126 (E): C 173.519 173.519 174.585 -1.066 RESID 126 (E): CA 53.966 53.966 54.511 -0.545 RESID 126 (E): CB 32.962 32.962 34.356 -1.394 RESID 126 (E): H 8.262 8.262 7.796 0.466 N HA C CA CB H RESID 3 (V): ----- -0.226 -0.041 1.262 0.289 ----- RESID 4 (K): 1.554 -0.038 -1.236 0.877 0.063 0.140 RESID 5 (G): 0.349 ----- 1.495 0.767 ----- -0.082 RESID 6 (C): -5.739 0.267 -1.984 -2.595 21.673 -1.480 RESID 7 (D): ----- -0.264 0.095 -0.178 -0.461 ----- RESID 8 (F): ----- 0.312 -1.893 0.848 0.215 ----- RESID 9 (T): -7.163 0.157 -0.346 -1.772 0.151 0.495 RESID 10 (T): 2.238 -0.058 -2.839 -0.925 -4.455 -0.240 RESID 11 (S): -1.549 -0.392 0.247 -1.192 0.217 -0.733 RESID 12 (E): 4.287 0.053 -0.488 -0.527 0.471 0.096 RESID 13 (S): -1.490 -0.326 2.042 0.069 -1.242 -0.105 RESID 14 (T): 1.349 -0.135 -0.845 -0.629 0.658 -0.028 RESID 15 (I): 4.508 -0.348 1.960 1.981 2.015 -0.031 RESID 16 (F): -3.271 0.047 0.945 1.011 0.357 0.302 RESID 17 (S): -1.973 -0.369 -0.336 0.106 -0.574 0.078 RESID 18 (K): 2.559 0.300 -0.571 0.277 -0.106 0.742 RESID 19 (G): 1.916 ----- -0.239 -0.293 ----- 0.266 RESID 20 (Y): 1.940 -0.190 -1.198 0.354 -0.452 -0.964 RESID 21 (S): -0.644 -0.303 -0.044 1.258 0.241 0.246 RESID 22 (I): 0.662 0.267 0.529 -0.967 0.091 -0.092 RESID 23 (N): ----- 0.080 -1.174 -0.734 0.445 ----- RESID 24 (E): -0.406 0.158 -0.188 -0.754 0.855 0.215 RESID 25 (I): ----- 0.005 -0.498 -0.264 0.001 ----- RESID 26 (S): -1.349 0.331 -0.635 -1.677 0.204 -0.376 RESID 27 (N): -0.093 0.209 0.116 0.234 0.533 0.476 RESID 28 (K): -4.310 0.226 -0.004 1.320 2.531 -0.276 RESID 29 (S): ----- 0.161 -0.469 0.092 1.650 ----- RESID 30 (S): -3.548 0.294 -1.426 -2.665 0.747 -0.817 RESID 31 (N): 0.385 0.039 0.948 0.270 1.590 -0.135 RESID 32 (N): 0.025 -0.078 1.539 0.941 -1.918 0.314 RESID 33 (Q): -3.634 0.272 -0.956 -0.978 0.574 -0.273 RESID 34 (Q): ----- 0.054 0.808 0.884 2.511 -0.540 RESID 35 (D): ----- -0.423 1.022 1.260 -1.633 -0.044 RESID 36 (I): -3.399 -0.185 -0.299 1.504 -0.513 -0.123 RESID 37 (V): ----- -0.304 -0.708 0.766 -1.421 ----- RESID 38 (C): ----- 0.091 -2.323 -3.123 23.671 ----- RESID 39 (T): -0.013 0.033 0.963 -0.767 0.578 -0.337 RESID 40 (V): 4.735 -0.348 -0.033 0.995 -0.536 0.987 RESID 41 (K): ----- 0.049 -0.058 -0.850 -1.491 ----- RESID 42 (A): ----- -0.382 -0.561 0.398 0.483 ----- RESID 43 (H): ----- -0.015 -2.181 -1.715 -2.432 0.070 RESID 44 (A): ----- -0.081 -0.105 -0.373 -0.193 0.256 RESID 45 (N): -0.354 -0.456 -1.027 2.192 -0.852 -0.764 RESID 46 (D): -0.745 -0.258 -0.137 1.746 -0.023 -0.119 RESID 47 (L): 2.040 0.551 -1.133 -0.279 0.812 -0.409 RESID 48 (I): ----- 0.638 0.674 0.003 2.915 ----- RESID 49 (G): -8.616 ----- -2.362 2.165 ----- -0.630 RESID 50 (F): -1.795 0.342 -0.145 -0.811 0.537 0.311 RESID 51 (K): -1.381 0.111 1.614 -0.495 0.665 0.028 RESID 52 (C): ----- -0.116 ----- -4.626 11.097 ----- RESID 53 (P): ----- -0.015 0.732 -0.523 -1.154 ----- RESID 54 (S): ----- -0.193 -0.487 1.044 0.015 ----- RESID 55 (N): -2.022 -0.138 0.576 0.254 -1.932 0.396 RESID 56 (Y): 2.270 0.144 0.973 -0.832 -1.984 -0.056 RESID 57 (S): 1.634 0.141 -0.264 1.242 0.663 0.928 RESID 58 (V): 0.888 0.322 -0.534 -0.000 0.505 -0.316 RESID 59 (E): ----- -0.218 ----- -0.392 -0.123 ----- RESID 60 (P): ----- 0.070 0.305 -0.349 1.491 ----- RESID 61 (H): ----- -0.302 -0.410 0.436 -2.642 ----- RESID 62 (D): ----- 0.334 ----- -1.900 -0.971 ----- RESID 63 (C): 2.307 -0.529 -3.533 -0.778 13.064 -1.825 RESID 64 (F): -0.872 -0.238 -0.030 0.410 3.055 -0.111 RESID 65 (V): 0.619 0.216 0.569 1.079 -0.794 1.375 RESID 66 (S): 1.311 0.345 1.251 -0.214 1.834 0.117 RESID 67 (A): -11.725 -0.257 0.841 0.439 2.978 1.031 RESID 68 (F): -0.182 -0.262 0.084 0.581 -1.078 -0.013 RESID 69 (N): -1.049 0.185 -0.568 -1.002 -0.020 -0.183 RESID 70 (L): -2.996 -0.187 0.713 -0.041 -0.169 -0.374 RESID 71 (S): 0.700 0.060 -0.514 0.226 0.473 -0.004 RESID 72 (G): 1.480 ----- -0.053 0.035 ----- 0.739 RESID 73 (K): 0.899 -0.006 0.067 0.478 0.077 -0.115 RESID 74 (N): ----- 0.120 -0.186 0.266 0.524 ----- RESID 75 (E): 0.551 0.123 0.298 0.042 -0.936 -0.128 RESID 76 (N): 3.080 -0.305 0.038 1.541 -0.746 0.029 RESID 77 (L): 0.107 -0.378 0.773 1.361 -0.557 0.294 RESID 78 (E): ----- -0.059 -1.107 0.206 0.809 ----- RESID 79 (N): -2.355 0.070 -2.139 -1.054 0.955 -0.206 RESID 80 (K): -1.804 0.134 -1.346 0.221 1.276 0.040 RESID 81 (L): ----- -0.132 -0.039 0.821 -1.270 ----- RESID 82 (K): ----- -0.081 -0.018 0.757 -1.046 ----- RESID 83 (L): -5.077 -0.106 -0.295 1.206 -1.234 -0.691 RESID 84 (T): -3.063 0.107 -1.264 -0.820 0.267 -0.092 RESID 85 (N): 0.063 -0.279 -0.212 0.480 1.852 0.064 RESID 86 (I): ----- 0.175 1.315 1.207 -0.155 ----- RESID 87 (I): 2.703 -0.243 0.188 0.168 2.491 0.666 RESID 88 (M): ----- -0.459 -0.818 -1.447 -1.373 ----- RESID 89 (D): ----- -0.170 0.754 -0.707 -1.062 ----- RESID 90 (H): ----- 0.122 -0.288 -0.759 -1.766 ----- RESID 91 (Y): ----- 0.135 2.288 -0.306 -0.411 ----- RESID 92 (N): 0.690 0.310 -0.022 -0.106 0.975 -0.703 RESID 93 (N): 10.801 0.325 -0.541 -1.706 1.261 -0.076 RESID 94 (T): -2.320 -0.192 -1.036 1.419 -0.274 0.281 RESID 95 (F): 2.001 -0.154 0.069 -0.003 0.076 0.379 RESID 96 (Y): -3.858 0.519 0.654 -0.154 1.151 0.603 RESID 97 (S): -4.473 -0.509 -2.385 1.738 -0.536 -0.189 RESID 98 (R): ----- 0.621 0.725 -0.430 1.126 ----- RESID 99 (L): ----- -0.313 ----- 1.212 -1.760 ----- RESID 100 (P): ----- 0.306 -1.136 -0.700 -0.010 ----- RESID 101 (S): ----- -0.108 -0.907 0.272 0.250 ----- RESID 102 (L): -0.098 0.001 -0.001 -0.022 0.862 -0.276 RESID 103 (I): ----- 0.057 -0.261 -1.714 0.392 ----- RESID 104 (S): 1.169 -0.119 -0.653 0.015 0.276 0.101 RESID 105 (D): -2.435 -0.110 -0.635 -0.018 0.160 0.185 RESID 106 (N): -2.963 -0.087 -1.116 1.054 0.812 -0.067 RESID 107 (W): -0.610 0.217 0.537 0.297 2.427 0.137 RESID 108 (K): ----- 0.907 0.172 0.646 0.566 ----- RESID 109 (F): ----- 0.220 0.503 0.139 0.112 ----- RESID 110 (F): 0.968 0.927 0.333 0.612 2.525 1.639 RESID 111 (C): -1.382 0.111 -1.205 -3.969 16.823 0.288 RESID 112 (V): ----- 0.077 0.651 -0.228 0.615 1.317 RESID 113 (C): ----- 0.232 0.025 -4.600 14.427 ----- RESID 114 (S): -0.462 0.052 -0.443 -1.053 1.177 -0.068 RESID 115 (K): ----- -0.443 0.300 0.691 -2.508 0.239 RESID 116 (D): ----- -0.265 -0.289 1.722 -0.663 ----- RESID 117 (N): -1.540 0.268 0.691 -0.131 0.173 0.173 RESID 118 (E): -1.210 0.274 1.642 -0.930 -2.327 -0.362 RESID 119 (K): ----- 0.073 0.966 0.399 -0.002 ----- RESID 120 (K): ----- -0.062 -1.113 1.281 -0.816 ----- RESID 121 (L): ----- 0.116 -0.168 -0.929 -3.170 ----- RESID 122 (V): ----- -0.216 -0.310 0.705 -0.223 ----- RESID 123 (F): ----- 0.287 0.067 0.102 -0.601 ----- RESID 124 (T): -2.312 0.177 -1.293 0.464 0.096 0.440 RESID 125 (V): 5.504 -0.493 0.770 1.380 -1.935 0.484 RESID 126 (E): ----- 0.124 -1.066 -0.545 -1.394 0.466 DATA CS_STAT_INFO N RMS: 3.213 ppm Count: 76 Average Difference: 0.500 +/- 3.195 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 129 Average Difference: -0.013 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 121 Average Difference: 0.173 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 125 Average Difference: 0.042 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 4.083 ppm Count: 121 Average Difference: -0.823 +/- 4.016 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 83 Average Difference: -0.036 +/- 0.548 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.321 -0.152 RESID 2 (K): C 176.160 176.160 176.248 -0.088 RESID 2 (K): CA 55.965 55.965 55.862 0.103 RESID 2 (K): CB 33.265 33.265 33.084 0.181 RESID 3 (V): HA 3.913 3.913 4.129 -0.216 RESID 3 (V): C 175.820 175.820 175.705 0.115 RESID 3 (V): CA 62.488 62.488 61.629 0.859 RESID 3 (V): CB 32.780 32.780 32.553 0.227 RESID 4 (K): N 129.029 129.029 128.028 1.001 RESID 4 (K): HA 4.507 4.507 4.595 -0.088 RESID 4 (K): C 174.923 174.923 176.040 -1.117 RESID 4 (K): CA 57.303 57.303 56.285 1.018 RESID 4 (K): CB 32.251 32.251 32.032 0.219 RESID 4 (K): H 8.507 8.507 8.435 0.072 RESID 5 (G): N 110.242 110.242 109.767 0.475 RESID 5 (G): C 173.333 173.333 171.786 1.547 RESID 5 (G): CA 46.264 46.264 45.427 0.837 RESID 5 (G): H 8.138 8.138 8.162 -0.024 RESID 6 (C): N 114.306 114.306 120.060 -5.754 RESID 6 (C): HA 5.251 5.251 5.040 0.211 RESID 6 (C): C 170.891 170.891 173.109 -2.218 RESID 6 (C): CA 54.850 54.850 57.484 -2.635 RESID 6 (C): CB 51.150 51.150 29.211 21.939 RESID 6 (C): H 6.750 6.750 8.154 -1.404 RESID 7 (D): HA 4.748 4.748 4.907 -0.159 RESID 7 (D): C 175.607 175.607 175.514 0.093 RESID 7 (D): CA 52.238 52.238 52.590 -0.352 RESID 7 (D): CB 41.617 41.617 41.896 -0.279 RESID 8 (F): HA 4.877 4.877 4.664 0.213 RESID 8 (F): C 173.972 173.972 176.040 -2.068 RESID 8 (F): CA 59.455 59.455 58.686 0.769 RESID 8 (F): CB 39.219 39.219 39.336 -0.117 RESID 9 (T): N 105.421 105.421 112.857 -7.436 RESID 9 (T): HA 4.611 4.611 4.481 0.130 RESID 9 (T): C 174.505 174.505 174.189 0.316 RESID 9 (T): CA 61.988 61.988 62.924 -0.936 RESID 9 (T): CB 70.385 70.385 70.070 0.315 RESID 9 (T): H 8.996 8.996 8.376 0.620 RESID 10 (T): N 118.757 118.757 115.688 3.069 RESID 10 (T): HA 4.526 4.526 4.608 -0.082 RESID 10 (T): C 171.202 171.202 174.072 -2.870 RESID 10 (T): CA 60.774 60.774 61.666 -0.892 RESID 10 (T): CB 68.040 68.040 71.889 -3.849 RESID 10 (T): H 7.199 7.199 7.478 -0.279 RESID 11 (S): N 117.117 117.117 119.112 -1.995 RESID 11 (S): HA 3.907 3.907 4.244 -0.337 RESID 11 (S): C 174.988 174.988 174.313 0.675 RESID 11 (S): CA 59.563 59.563 60.445 -0.882 RESID 11 (S): CB 63.599 63.599 63.701 -0.102 RESID 11 (S): H 7.997 7.997 8.585 -0.588 RESID 12 (E): N 125.013 125.013 120.079 4.934 RESID 12 (E): HA 4.565 4.565 4.445 0.120 RESID 12 (E): C 175.108 175.108 175.421 -0.313 RESID 12 (E): CA 54.259 54.259 55.453 -1.194 RESID 12 (E): CB 28.928 28.928 28.563 0.365 RESID 12 (E): H 8.375 8.375 8.125 0.250 RESID 13 (S): N 114.959 114.959 117.283 -2.324 RESID 13 (S): HA 4.130 4.130 4.414 -0.284 RESID 13 (S): C 176.833 176.833 174.802 2.031 RESID 13 (S): CA 58.707 58.707 58.855 -0.148 RESID 13 (S): CB 63.598 63.598 64.110 -0.512 RESID 13 (S): H 7.879 7.879 8.281 -0.402 RESID 14 (T): N 117.688 117.688 118.749 -1.061 RESID 14 (T): HA 4.348 4.348 4.507 -0.159 RESID 14 (T): C 174.550 174.550 175.071 -0.521 RESID 14 (T): CA 62.435 62.435 62.368 0.067 RESID 14 (T): CB 69.114 69.114 69.077 0.037 RESID 14 (T): H 8.978 8.978 8.755 0.223 RESID 15 (I): N 118.851 118.851 114.022 4.829 RESID 15 (I): HA 4.038 4.038 4.356 -0.318 RESID 15 (I): C 175.389 175.389 173.685 1.704 RESID 15 (I): CA 62.700 62.700 60.770 1.930 RESID 15 (I): CB 41.447 41.447 39.710 1.737 RESID 15 (I): H 7.947 7.947 7.393 0.554 RESID 16 (F): N 116.409 116.409 120.119 -3.710 RESID 16 (F): HA 5.518 5.518 5.382 0.136 RESID 16 (F): C 176.700 176.700 175.632 1.068 RESID 16 (F): CA 57.462 57.462 56.860 0.602 RESID 16 (F): CB 42.712 42.712 41.408 1.304 RESID 16 (F): H 7.792 7.792 7.698 0.094 RESID 17 (S): N 114.126 114.126 116.737 -2.611 RESID 17 (S): HA 3.984 3.984 4.331 -0.347 RESID 17 (S): C 174.203 174.203 174.716 -0.513 RESID 17 (S): CA 61.176 61.176 60.846 0.330 RESID 17 (S): CB 63.438 63.438 63.635 -0.197 RESID 17 (S): H 8.666 8.666 8.649 0.017 RESID 18 (K): N 122.828 122.828 120.120 2.708 RESID 18 (K): HA 4.758 4.758 4.587 0.171 RESID 18 (K): C 174.029 174.029 175.035 -1.006 RESID 18 (K): CA 55.661 55.661 54.604 1.057 RESID 18 (K): CB 35.049 35.049 35.017 0.032 RESID 18 (K): H 8.031 8.031 7.398 0.633 RESID 19 (G): N 112.051 112.051 108.704 3.347 RESID 19 (G): C 172.307 172.307 172.656 -0.349 RESID 19 (G): CA 44.946 44.946 44.928 0.018 RESID 19 (G): H 8.092 8.092 8.101 -0.009 RESID 20 (Y): N 120.060 120.060 120.145 -0.085 RESID 20 (Y): HA 4.570 4.570 4.699 -0.129 RESID 20 (Y): C 173.557 173.557 174.621 -1.064 RESID 20 (Y): CA 57.512 57.512 57.559 -0.046 RESID 20 (Y): CB 43.091 43.091 42.053 1.038 RESID 20 (Y): H 7.968 7.968 8.667 -0.699 RESID 21 (S): N 115.201 115.201 115.271 -0.070 RESID 21 (S): HA 4.562 4.562 4.708 -0.146 RESID 21 (S): C 176.172 176.172 176.390 -0.218 RESID 21 (S): CA 56.537 56.537 55.788 0.749 RESID 21 (S): CB 65.257 65.257 64.958 0.299 RESID 21 (S): H 8.761 8.761 8.361 0.400 RESID 22 (I): N 122.867 122.867 120.518 2.349 RESID 22 (I): HA 4.159 4.159 3.878 0.281 RESID 22 (I): C 177.561 177.561 176.720 0.841 RESID 22 (I): CA 62.713 62.713 63.285 -0.572 RESID 22 (I): CB 37.855 37.855 37.701 0.154 RESID 22 (I): H 8.646 8.646 8.716 -0.070 RESID 23 (N): HA 4.545 4.545 4.463 0.082 RESID 23 (N): C 176.647 176.647 177.170 -0.523 RESID 23 (N): CA 55.506 55.506 56.388 -0.882 RESID 23 (N): CB 38.453 38.453 38.256 0.197 RESID 24 (E): N 118.601 118.601 119.892 -1.291 RESID 24 (E): HA 4.286 4.286 4.035 0.251 RESID 24 (E): C 177.998 177.998 179.153 -1.155 RESID 24 (E): CA 58.306 58.306 59.445 -1.139 RESID 24 (E): CB 30.658 30.658 29.313 1.345 RESID 24 (E): H 7.837 7.837 7.824 0.013 RESID 25 (I): HA 4.173 4.173 3.638 0.535 RESID 25 (I): C 176.641 176.641 178.137 -1.496 RESID 25 (I): CA 62.612 62.612 64.937 -2.325 RESID 25 (I): CB 38.360 38.360 37.225 1.135 RESID 26 (S): N 116.293 116.293 117.009 -0.716 RESID 26 (S): HA 4.663 4.663 4.111 0.552 RESID 26 (S): C 174.462 174.462 176.985 -2.523 RESID 26 (S): CA 58.392 58.392 62.001 -3.609 RESID 26 (S): CB 64.380 64.380 63.048 1.332 RESID 26 (S): H 7.813 7.813 7.907 -0.094 RESID 27 (N): N 121.919 121.919 120.379 1.540 RESID 27 (N): HA 4.721 4.721 4.642 0.079 RESID 27 (N): C 175.869 175.869 177.269 -1.400 RESID 27 (N): CA 54.010 54.010 55.626 -1.616 RESID 27 (N): CB 38.640 38.640 38.555 0.085 RESID 27 (N): H 8.521 8.521 8.579 -0.058 RESID 28 (K): N 121.697 121.697 119.027 2.670 RESID 28 (K): HA 4.360 4.360 4.107 0.253 RESID 28 (K): C 176.952 176.952 177.746 -0.794 RESID 28 (K): CA 56.967 56.967 58.735 -1.768 RESID 28 (K): CB 32.730 32.730 32.233 0.496 RESID 28 (K): H 8.367 8.367 8.707 -0.340 RESID 29 (S): HA 4.498 4.498 4.839 -0.341 RESID 29 (S): C 174.741 174.741 175.505 -0.764 RESID 29 (S): CA 58.557 58.557 59.477 -0.921 RESID 29 (S): CB 63.945 63.945 64.117 -0.172 RESID 30 (S): N 116.470 116.470 117.838 -1.368 RESID 30 (S): HA 4.429 4.429 4.279 0.150 RESID 30 (S): C 174.467 174.467 175.319 -0.852 RESID 30 (S): CA 58.616 58.616 60.799 -2.183 RESID 30 (S): CB 63.834 63.834 63.450 0.384 RESID 30 (S): H 8.140 8.140 8.077 0.063 RESID 31 (N): N 119.457 119.457 118.834 0.623 RESID 31 (N): HA 4.697 4.697 4.708 -0.011 RESID 31 (N): C 174.930 174.930 175.001 -0.071 RESID 31 (N): CA 53.583 53.583 54.566 -0.983 RESID 31 (N): CB 38.733 38.733 39.616 -0.883 RESID 31 (N): H 8.354 8.354 8.153 0.201 RESID 32 (N): N 118.038 118.038 119.707 -1.669 RESID 32 (N): HA 4.698 4.698 4.843 -0.145 RESID 32 (N): C 174.979 174.979 174.066 0.913 RESID 32 (N): CA 53.580 53.580 51.223 2.357 RESID 32 (N): CB 38.810 38.810 37.540 1.270 RESID 32 (N): H 8.218 8.218 7.968 0.250 RESID 33 (Q): N 119.603 119.603 120.910 -1.307 RESID 33 (Q): HA 4.353 4.353 4.338 0.015 RESID 33 (Q): C 175.735 175.735 175.367 0.368 RESID 33 (Q): CA 55.883 55.883 55.955 -0.072 RESID 33 (Q): CB 29.131 29.131 27.290 1.841 RESID 33 (Q): H 8.337 8.337 8.659 -0.322 RESID 34 (Q): HA 4.278 4.278 4.563 -0.285 RESID 34 (Q): C 175.170 175.170 173.970 1.200 RESID 34 (Q): CA 56.102 56.102 54.109 1.993 RESID 34 (Q): CB 29.870 29.870 30.410 -0.539 RESID 34 (Q): H 8.087 8.087 7.954 0.133 RESID 35 (D): HA 4.720 4.720 4.825 -0.105 RESID 35 (D): C 175.810 175.810 176.152 -0.342 RESID 35 (D): CA 54.292 54.292 53.361 0.930 RESID 35 (D): CB 41.462 41.462 41.415 0.047 RESID 35 (D): H 8.033 8.033 8.336 -0.303 RESID 36 (I): N 122.378 122.378 123.564 -1.186 RESID 36 (I): HA 4.064 4.064 4.145 -0.081 RESID 36 (I): C 173.823 173.823 175.034 -1.211 RESID 36 (I): CA 60.506 60.506 60.425 0.081 RESID 36 (I): CB 37.712 37.712 37.213 0.499 RESID 36 (I): H 8.421 8.421 8.125 0.296 RESID 37 (V): HA 4.507 4.507 4.693 -0.186 RESID 37 (V): C 174.956 174.956 175.627 -0.671 RESID 37 (V): CA 61.535 61.535 60.616 0.919 RESID 37 (V): CB 32.932 32.932 33.506 -0.574 RESID 38 (C): HA 4.781 4.781 4.685 0.096 RESID 38 (C): C 172.106 172.106 174.748 -2.642 RESID 38 (C): CA 55.218 55.218 58.305 -3.087 RESID 38 (C): CB 49.957 49.957 26.635 23.322 RESID 39 (T): N 123.385 123.385 123.709 -0.324 RESID 39 (T): HA 4.998 4.998 4.762 0.236 RESID 39 (T): C 174.687 174.687 173.943 0.744 RESID 39 (T): CA 61.514 61.514 62.546 -1.032 RESID 39 (T): CB 69.880 69.880 69.472 0.408 RESID 39 (T): H 8.229 8.229 8.607 -0.378 RESID 40 (V): N 125.782 125.782 123.150 2.632 RESID 40 (V): HA 4.280 4.280 4.538 -0.258 RESID 40 (V): C 173.622 173.622 174.144 -0.522 RESID 40 (V): CA 60.407 60.407 59.577 0.830 RESID 40 (V): CB 34.800 34.800 34.693 0.107 RESID 40 (V): H 8.892 8.892 7.965 0.927 RESID 41 (K): HA 4.905 4.905 4.691 0.214 RESID 41 (K): C 175.624 175.624 175.958 -0.334 RESID 41 (K): CA 54.247 54.247 55.211 -0.964 RESID 41 (K): CB 31.902 31.902 32.893 -0.991 RESID 42 (A): HA 4.307 4.307 4.572 -0.265 RESID 42 (A): C 175.028 175.028 175.360 -0.332 RESID 42 (A): CA 51.544 51.544 51.057 0.487 RESID 42 (A): CB 22.233 22.233 20.774 1.459 RESID 43 (H): HA 4.779 4.779 4.775 0.004 RESID 43 (H): C 172.767 172.767 174.898 -2.131 RESID 43 (H): CA 53.601 53.601 55.621 -2.020 RESID 43 (H): CB 31.299 31.299 33.642 -2.343 RESID 43 (H): H 8.722 8.722 8.529 0.193 RESID 44 (A): HA 4.040 4.040 4.075 -0.035 RESID 44 (A): C 178.087 178.087 178.014 0.073 RESID 44 (A): CA 53.862 53.862 54.281 -0.419 RESID 44 (A): CB 19.024 19.024 18.921 0.103 RESID 44 (A): H 8.468 8.468 8.076 0.392 RESID 45 (N): N 113.483 113.483 112.796 0.687 RESID 45 (N): HA 4.342 4.342 4.816 -0.474 RESID 45 (N): C 174.441 174.441 174.459 -0.018 RESID 45 (N): CA 55.328 55.328 53.012 2.316 RESID 45 (N): CB 38.679 38.679 39.499 -0.820 RESID 45 (N): H 7.356 7.356 8.452 -1.096 RESID 46 (D): N 120.941 120.941 120.166 0.775 RESID 46 (D): HA 4.591 4.591 4.769 -0.178 RESID 46 (D): C 175.724 175.724 175.850 -0.126 RESID 46 (D): CA 56.169 56.169 54.677 1.492 RESID 46 (D): CB 41.519 41.519 41.390 0.129 RESID 46 (D): H 7.959 7.959 8.247 -0.288 RESID 47 (L): N 123.735 123.735 121.586 2.149 RESID 47 (L): HA 4.976 4.976 4.485 0.491 RESID 47 (L): C 175.735 175.735 176.858 -1.123 RESID 47 (L): CA 54.691 54.691 54.774 -0.083 RESID 47 (L): CB 43.566 43.566 42.883 0.684 RESID 47 (L): H 8.156 8.156 8.535 -0.379 RESID 48 (I): HA 6.271 6.271 5.700 0.571 RESID 48 (I): C 175.979 175.979 175.336 0.643 RESID 48 (I): CA 58.953 58.953 58.914 0.039 RESID 48 (I): CB 44.138 44.138 41.461 2.677 RESID 49 (G): N 102.726 102.726 110.896 -8.170 RESID 49 (G): C 169.506 169.506 171.838 -2.332 RESID 49 (G): CA 48.190 48.190 46.042 2.148 RESID 49 (G): H 7.900 7.900 8.570 -0.670 RESID 50 (F): N 111.884 111.884 113.468 -1.584 RESID 50 (F): HA 3.913 3.913 3.596 0.317 RESID 50 (F): C 171.823 171.823 171.869 -0.046 RESID 50 (F): CA 55.727 55.727 56.633 -0.906 RESID 50 (F): CB 41.029 41.029 39.985 1.044 RESID 50 (F): H 8.248 8.248 7.868 0.380 RESID 51 (K): N 117.924 117.924 119.462 -1.538 RESID 51 (K): HA 5.384 5.384 5.299 0.085 RESID 51 (K): C 176.140 176.140 174.603 1.537 RESID 51 (K): CA 54.421 54.421 54.930 -0.509 RESID 51 (K): CB 37.920 37.920 37.235 0.685 RESID 51 (K): H 7.857 7.857 7.917 -0.060 RESID 52 (C): HA 5.021 5.021 5.075 -0.054 RESID 52 (C): CA 52.191 52.191 56.797 -4.606 RESID 52 (C): CB 41.187 41.187 30.172 11.015 RESID 53 (P): HA 4.377 4.377 4.420 -0.043 RESID 53 (P): C 177.624 177.624 177.342 0.282 RESID 53 (P): CA 62.570 62.570 63.376 -0.806 RESID 53 (P): CB 31.256 31.256 32.302 -1.046 RESID 54 (S): HA 4.106 4.106 4.236 -0.130 RESID 54 (S): C 174.271 174.271 174.635 -0.364 RESID 54 (S): CA 61.221 61.221 60.682 0.539 RESID 54 (S): CB 63.243 63.243 63.002 0.241 RESID 55 (N): N 115.116 115.116 116.371 -1.255 RESID 55 (N): HA 4.673 4.673 4.869 -0.196 RESID 55 (N): C 174.556 174.556 174.530 0.026 RESID 55 (N): CA 53.864 53.864 53.508 0.355 RESID 55 (N): CB 36.924 36.924 38.875 -1.951 RESID 55 (N): H 8.712 8.712 8.403 0.309 RESID 56 (Y): N 120.489 120.489 119.246 1.243 RESID 56 (Y): HA 4.692 4.692 4.717 -0.025 RESID 56 (Y): C 176.019 176.019 174.924 1.095 RESID 56 (Y): CA 57.469 57.469 57.657 -0.188 RESID 56 (Y): CB 38.698 38.698 41.209 -2.511 RESID 56 (Y): H 7.637 7.637 7.660 -0.023 RESID 57 (S): N 117.381 117.381 115.200 2.181 RESID 57 (S): HA 4.915 4.915 4.792 0.123 RESID 57 (S): C 173.649 173.649 173.704 -0.055 RESID 57 (S): CA 57.586 57.586 56.705 0.881 RESID 57 (S): CB 64.766 64.766 64.429 0.337 RESID 57 (S): H 9.323 9.323 8.269 1.054 RESID 58 (V): N 125.696 125.696 124.147 1.549 RESID 58 (V): HA 4.812 4.812 4.518 0.294 RESID 58 (V): C 174.911 174.911 175.472 -0.561 RESID 58 (V): CA 61.889 61.889 61.797 0.091 RESID 58 (V): CB 33.185 33.185 32.694 0.491 RESID 58 (V): H 8.474 8.474 8.737 -0.263 RESID 59 (E): HA 4.660 4.660 4.908 -0.248 RESID 59 (E): CA 52.599 52.599 52.869 -0.270 RESID 59 (E): CB 32.910 32.910 32.482 0.428 RESID 60 (P): HA 4.700 4.700 4.683 0.017 RESID 60 (P): C 176.708 176.708 176.507 0.201 RESID 60 (P): CA 62.731 62.731 63.144 -0.413 RESID 60 (P): CB 34.006 34.006 32.424 1.582 RESID 61 (H): HA 4.363 4.363 4.630 -0.267 RESID 61 (H): C 174.320 174.320 174.797 -0.477 RESID 61 (H): CA 58.473 58.473 57.949 0.524 RESID 61 (H): CB 28.515 28.515 31.185 -2.670 RESID 62 (D): HA 5.043 5.043 4.750 0.293 RESID 62 (D): CA 51.338 51.338 53.129 -1.791 RESID 62 (D): CB 38.510 38.510 39.529 -1.019 RESID 63 (C): N 120.346 120.346 117.995 2.351 RESID 63 (C): HA 4.223 4.223 4.652 -0.429 RESID 63 (C): C 171.976 171.976 175.356 -3.380 RESID 63 (C): CA 59.504 59.504 60.114 -0.610 RESID 63 (C): CB 41.081 41.081 27.959 13.122 RESID 63 (C): H 6.446 6.446 8.232 -1.786 RESID 64 (F): N 116.155 116.155 117.162 -1.007 RESID 64 (F): HA 4.220 4.220 4.432 -0.212 RESID 64 (F): C 177.110 177.110 176.996 0.114 RESID 64 (F): CA 59.591 59.591 59.191 0.400 RESID 64 (F): CB 41.149 41.149 38.043 3.106 RESID 64 (F): H 7.697 7.697 7.529 0.168 RESID 65 (V): N 119.794 119.794 120.317 -0.523 RESID 65 (V): HA 3.965 3.965 3.691 0.274 RESID 65 (V): C 176.948 176.948 175.832 1.116 RESID 65 (V): CA 66.963 66.963 66.372 0.591 RESID 65 (V): CB 31.084 31.084 31.791 -0.707 RESID 65 (V): H 8.449 8.449 7.203 1.246 RESID 66 (S): N 113.648 113.648 110.182 3.466 RESID 66 (S): HA 5.041 5.041 4.606 0.435 RESID 66 (S): C 173.905 173.905 172.504 1.401 RESID 66 (S): CA 56.701 56.701 57.256 -0.555 RESID 66 (S): CB 65.738 65.738 64.176 1.562 RESID 66 (S): H 7.706 7.706 7.620 0.086 RESID 67 (A): N 115.370 115.370 126.991 -11.621 RESID 67 (A): HA 4.044 4.044 4.315 -0.271 RESID 67 (A): C 175.316 175.316 174.539 0.777 RESID 67 (A): CA 52.122 52.122 51.676 0.446 RESID 67 (A): CB 23.827 23.827 20.620 3.207 RESID 67 (A): H 9.280 9.280 7.599 1.681 RESID 68 (F): N 116.820 116.820 117.584 -0.764 RESID 68 (F): HA 4.999 4.999 5.132 -0.133 RESID 68 (F): C 176.533 176.533 176.503 0.030 RESID 68 (F): CA 57.538 57.538 56.948 0.590 RESID 68 (F): CB 38.964 38.964 39.337 -0.373 RESID 68 (F): H 8.520 8.520 8.618 -0.098 RESID 69 (N): N 118.203 118.203 121.210 -3.007 RESID 69 (N): HA 5.042 5.042 4.743 0.299 RESID 69 (N): C 176.820 176.820 177.492 -0.672 RESID 69 (N): CA 51.036 51.036 52.652 -1.616 RESID 69 (N): CB 39.494 39.494 39.241 0.253 RESID 69 (N): H 8.498 8.498 8.744 -0.246 RESID 70 (L): N 118.189 118.189 119.792 -1.603 RESID 70 (L): HA 4.279 4.279 4.350 -0.071 RESID 70 (L): C 178.484 178.484 177.826 0.658 RESID 70 (L): CA 57.764 57.764 57.850 -0.086 RESID 70 (L): CB 41.638 41.638 41.333 0.305 RESID 70 (L): H 8.514 8.514 8.877 -0.363 RESID 71 (S): N 113.939 113.939 112.633 1.306 RESID 71 (S): HA 4.572 4.572 4.401 0.171 RESID 71 (S): C 174.682 174.682 175.861 -1.179 RESID 71 (S): CA 58.758 58.758 58.386 0.372 RESID 71 (S): CB 63.762 63.762 63.621 0.141 RESID 71 (S): H 8.049 8.049 7.946 0.103 RESID 72 (G): N 109.936 109.936 110.752 -0.816 RESID 72 (G): C 173.549 173.549 174.389 -0.840 RESID 72 (G): CA 45.638 45.638 45.540 0.098 RESID 72 (G): H 8.641 8.641 8.249 0.392 RESID 73 (K): N 119.884 119.884 120.744 -0.860 RESID 73 (K): HA 4.553 4.553 4.481 0.072 RESID 73 (K): C 175.750 175.750 175.471 0.279 RESID 73 (K): CA 54.658 54.658 54.521 0.137 RESID 73 (K): CB 33.741 33.741 33.547 0.194 RESID 73 (K): H 7.738 7.738 7.536 0.202 RESID 74 (N): HA 4.520 4.520 4.858 -0.338 RESID 74 (N): C 174.680 174.680 174.919 -0.239 RESID 74 (N): CA 54.232 54.232 53.042 1.190 RESID 74 (N): CB 39.327 39.327 38.359 0.968 RESID 75 (E): N 124.834 124.834 125.937 -1.103 RESID 75 (E): HA 4.598 4.598 4.438 0.160 RESID 75 (E): C 174.547 174.547 175.732 -1.185 RESID 75 (E): CA 54.887 54.887 54.662 0.225 RESID 75 (E): CB 32.908 32.908 34.250 -1.342 RESID 75 (E): H 8.835 8.835 8.316 0.519 RESID 76 (N): N 121.549 121.549 120.183 1.366 RESID 76 (N): HA 4.675 4.675 4.884 -0.209 RESID 76 (N): C 175.670 175.670 176.068 -0.398 RESID 76 (N): CA 54.120 54.120 53.810 0.309 RESID 76 (N): CB 39.042 39.042 38.780 0.262 RESID 76 (N): H 8.580 8.580 8.669 -0.089 RESID 77 (L): N 125.808 125.808 122.858 2.950 RESID 77 (L): HA 4.107 4.107 4.586 -0.479 RESID 77 (L): C 178.104 178.104 177.298 0.806 RESID 77 (L): CA 55.991 55.991 53.743 2.248 RESID 77 (L): CB 42.384 42.384 42.436 -0.052 RESID 77 (L): H 8.610 8.610 8.434 0.176 RESID 78 (E): HA 4.016 4.016 4.220 -0.204 RESID 78 (E): C 176.833 176.833 177.036 -0.203 RESID 78 (E): CA 59.650 59.650 58.886 0.764 RESID 78 (E): CB 29.684 29.684 28.809 0.875 RESID 79 (N): N 114.719 114.719 116.546 -1.827 RESID 79 (N): HA 4.564 4.564 4.431 0.133 RESID 79 (N): C 175.510 175.510 176.327 -0.817 RESID 79 (N): CA 54.392 54.392 55.115 -0.724 RESID 79 (N): CB 38.718 38.718 37.486 1.232 RESID 79 (N): H 8.257 8.257 8.612 -0.355 RESID 80 (K): N 118.906 118.906 120.148 -1.242 RESID 80 (K): HA 4.293 4.293 4.241 0.052 RESID 80 (K): C 175.748 175.748 176.508 -0.760 RESID 80 (K): CA 57.765 57.765 57.418 0.347 RESID 80 (K): CB 34.345 34.345 33.196 1.149 RESID 80 (K): H 7.818 7.818 7.678 0.140 RESID 81 (L): HA 4.150 4.150 4.400 -0.250 RESID 81 (L): C 174.688 174.688 174.966 -0.278 RESID 81 (L): CA 54.522 54.522 53.993 0.529 RESID 81 (L): CB 43.063 43.063 44.281 -1.218 RESID 82 (K): HA 4.169 4.169 4.269 -0.100 RESID 82 (K): C 175.701 175.701 175.835 -0.134 RESID 82 (K): CA 56.168 56.168 55.900 0.268 RESID 82 (K): CB 30.017 30.017 30.743 -0.726 RESID 83 (L): N 120.762 120.762 123.980 -3.218 RESID 83 (L): HA 4.420 4.420 4.296 0.124 RESID 83 (L): C 177.184 177.184 177.741 -0.557 RESID 83 (L): CA 55.219 55.219 54.878 0.341 RESID 83 (L): CB 42.311 42.311 42.708 -0.397 RESID 83 (L): H 7.485 7.485 7.693 -0.208 RESID 84 (T): N 110.955 110.955 114.448 -3.493 RESID 84 (T): HA 4.712 4.712 4.517 0.195 RESID 84 (T): C 173.001 173.001 173.827 -0.826 RESID 84 (T): CA 59.883 59.883 60.688 -0.805 RESID 84 (T): CB 71.825 71.825 72.124 -0.299 RESID 84 (T): H 8.519 8.519 8.287 0.232 RESID 85 (N): N 117.589 117.589 117.346 0.243 RESID 85 (N): HA 4.146 4.146 4.386 -0.240 RESID 85 (N): C 173.572 173.572 174.432 -0.860 RESID 85 (N): CA 54.319 54.319 53.888 0.431 RESID 85 (N): CB 38.908 38.908 37.052 1.856 RESID 85 (N): H 8.850 8.850 8.774 0.076 RESID 86 (I): HA 4.292 4.292 4.326 -0.034 RESID 86 (I): C 177.346 177.346 176.107 1.239 RESID 86 (I): CA 62.807 62.807 61.601 1.206 RESID 86 (I): CB 38.699 38.699 38.767 -0.068 RESID 87 (I): N 131.807 131.807 129.342 2.465 RESID 87 (I): HA 4.255 4.255 4.500 -0.245 RESID 87 (I): C 174.493 174.493 174.346 0.147 RESID 87 (I): CA 60.152 60.152 60.008 0.144 RESID 87 (I): CB 41.110 41.110 38.569 2.541 RESID 87 (I): H 9.166 9.166 8.517 0.649 RESID 88 (M): HA 4.017 4.017 4.536 -0.519 RESID 88 (M): C 173.613 173.613 174.512 -0.899 RESID 88 (M): CA 53.287 53.287 54.778 -1.491 RESID 88 (M): CB 33.478 33.478 34.753 -1.275 RESID 89 (D): HA 4.697 4.697 4.900 -0.203 RESID 89 (D): C 176.750 176.750 175.971 0.779 RESID 89 (D): CA 52.101 52.101 52.840 -0.739 RESID 89 (D): CB 40.191 40.191 41.401 -1.210 RESID 90 (H): HA 4.441 4.441 4.312 0.129 RESID 90 (H): C 175.625 175.625 175.915 -0.290 RESID 90 (H): CA 58.254 58.254 59.015 -0.761 RESID 90 (H): CB 28.579 28.579 30.377 -1.798 RESID 91 (Y): HA 4.440 4.440 4.220 0.220 RESID 91 (Y): C 177.915 177.915 176.155 1.760 RESID 91 (Y): CA 60.760 60.760 61.302 -0.542 RESID 91 (Y): CB 38.067 38.067 38.681 -0.614 RESID 92 (N): N 113.661 113.661 112.871 0.790 RESID 92 (N): HA 4.773 4.773 4.428 0.345 RESID 92 (N): C 174.762 174.762 174.725 0.037 RESID 92 (N): CA 52.615 52.615 52.822 -0.207 RESID 92 (N): CB 39.282 39.282 38.224 1.058 RESID 92 (N): H 7.713 7.713 8.468 -0.755 RESID 93 (N): N 125.176 125.176 114.386 10.790 RESID 93 (N): HA 4.709 4.709 4.304 0.405 RESID 93 (N): C 172.729 172.729 173.100 -0.371 RESID 93 (N): CA 52.735 52.735 54.456 -1.721 RESID 93 (N): CB 37.961 37.961 37.124 0.837 RESID 93 (N): H 7.804 7.804 7.887 -0.083 RESID 94 (T): N 109.900 109.900 112.350 -2.450 RESID 94 (T): HA 4.852 4.852 4.987 -0.135 RESID 94 (T): C 170.824 170.824 171.829 -1.005 RESID 94 (T): CA 61.817 61.817 60.358 1.459 RESID 94 (T): CB 71.074 71.074 71.212 -0.138 RESID 94 (T): H 7.654 7.654 7.295 0.359 RESID 95 (F): N 126.721 126.721 125.279 1.442 RESID 95 (F): HA 5.108 5.108 5.305 -0.197 RESID 95 (F): C 174.143 174.143 174.166 -0.023 RESID 95 (F): CA 55.569 55.569 55.515 0.054 RESID 95 (F): CB 42.793 42.793 42.608 0.185 RESID 95 (F): H 8.166 8.166 7.854 0.312 RESID 96 (Y): N 115.709 115.709 120.139 -4.430 RESID 96 (Y): HA 6.067 6.067 5.447 0.620 RESID 96 (Y): C 175.734 175.734 174.833 0.901 RESID 96 (Y): CA 56.432 56.432 56.742 -0.310 RESID 96 (Y): CB 44.167 44.167 42.626 1.541 RESID 96 (Y): H 9.149 9.149 8.647 0.502 RESID 97 (S): N 109.503 109.503 114.840 -5.337 RESID 97 (S): HA 4.430 4.430 4.927 -0.497 RESID 97 (S): C 170.684 170.684 173.156 -2.472 RESID 97 (S): CA 59.324 59.324 56.632 2.692 RESID 97 (S): CB 66.341 66.341 65.356 0.985 RESID 97 (S): H 8.921 8.921 9.071 -0.150 RESID 98 (R): HA 5.394 5.394 4.721 0.673 RESID 98 (R): C 175.850 175.850 175.176 0.674 RESID 98 (R): CA 54.176 54.176 54.795 -0.619 RESID 98 (R): CB 33.127 33.127 32.085 1.042 RESID 99 (L): HA 4.330 4.330 4.665 -0.335 RESID 99 (L): CA 53.806 53.806 52.720 1.086 RESID 99 (L): CB 40.903 40.903 42.349 -1.446 RESID 100 (P): HA 4.676 4.676 4.381 0.295 RESID 100 (P): C 175.744 175.744 176.432 -0.688 RESID 100 (P): CA 62.289 62.289 63.079 -0.790 RESID 100 (P): CB 32.786 32.786 32.641 0.145 RESID 101 (S): HA 4.126 4.126 4.352 -0.226 RESID 101 (S): C 173.214 173.214 174.196 -0.982 RESID 101 (S): CA 60.265 60.265 59.415 0.850 RESID 101 (S): CB 63.660 63.660 63.892 -0.232 RESID 102 (L): N 121.389 121.389 122.078 -0.689 RESID 102 (L): HA 4.532 4.532 4.571 -0.039 RESID 102 (L): C 175.187 175.187 175.206 -0.019 RESID 102 (L): CA 54.686 54.686 54.837 -0.151 RESID 102 (L): CB 44.380 44.380 44.374 0.006 RESID 102 (L): H 7.179 7.179 7.415 -0.236 RESID 103 (I): HA 4.443 4.443 4.476 -0.033 RESID 103 (I): C 175.490 175.490 175.814 -0.324 RESID 103 (I): CA 59.909 59.909 61.483 -1.574 RESID 103 (I): CB 39.678 39.678 39.485 0.193 RESID 104 (S): N 120.807 120.807 120.819 -0.012 RESID 104 (S): HA 4.581 4.581 4.580 0.001 RESID 104 (S): C 173.234 173.234 174.329 -1.095 RESID 104 (S): CA 58.166 58.166 57.991 0.175 RESID 104 (S): CB 64.341 64.341 63.831 0.510 RESID 104 (S): H 8.471 8.471 8.378 0.093 RESID 105 (D): N 119.103 119.103 122.799 -3.696 RESID 105 (D): HA 4.649 4.649 4.805 -0.156 RESID 105 (D): C 174.991 174.991 175.904 -0.913 RESID 105 (D): CA 53.734 53.734 54.256 -0.522 RESID 105 (D): CB 42.477 42.477 41.990 0.487 RESID 105 (D): H 8.060 8.060 8.048 0.012 RESID 106 (N): N 116.036 116.036 118.639 -2.603 RESID 106 (N): HA 4.735 4.735 4.910 -0.175 RESID 106 (N): C 174.308 174.308 175.129 -0.821 RESID 106 (N): CA 53.780 53.780 52.267 1.513 RESID 106 (N): CB 39.022 39.022 38.603 0.419 RESID 106 (N): H 8.389 8.389 8.543 -0.154 RESID 107 (W): N 119.645 119.645 119.446 0.199 RESID 107 (W): HA 4.829 4.829 4.686 0.143 RESID 107 (W): C 174.949 174.949 174.968 -0.019 RESID 107 (W): CA 56.192 56.192 56.338 -0.146 RESID 107 (W): CB 32.213 32.213 29.596 2.616 RESID 107 (W): H 7.846 7.846 8.036 -0.190 RESID 108 (K): HA 5.462 5.462 4.735 0.727 RESID 108 (K): C 174.986 174.986 174.750 0.236 RESID 108 (K): CA 56.196 56.196 55.022 1.174 RESID 108 (K): CB 36.215 36.215 36.501 -0.286 RESID 109 (F): HA 5.545 5.545 5.260 0.285 RESID 109 (F): C 172.950 172.950 172.534 0.416 RESID 109 (F): CA 56.420 56.420 56.604 -0.184 RESID 109 (F): CB 41.891 41.891 42.267 -0.376 RESID 110 (F): N 115.390 115.390 114.509 0.881 RESID 110 (F): HA 6.032 6.032 5.171 0.861 RESID 110 (F): C 173.892 173.892 173.677 0.215 RESID 110 (F): CA 56.232 56.232 55.602 0.630 RESID 110 (F): CB 43.366 43.366 40.952 2.414 RESID 110 (F): H 9.267 9.267 7.611 1.656 RESID 111 (C): N 116.463 116.463 117.703 -1.240 RESID 111 (C): HA 5.061 5.061 4.961 0.100 RESID 111 (C): C 171.900 171.900 173.069 -1.169 RESID 111 (C): CA 53.852 53.852 57.807 -3.955 RESID 111 (C): CB 47.830 47.830 31.128 16.703 RESID 111 (C): H 9.274 9.274 8.723 0.551 RESID 112 (V): HA 5.202 5.202 5.103 0.099 RESID 112 (V): C 175.041 175.041 174.435 0.606 RESID 112 (V): CA 60.443 60.443 60.536 -0.093 RESID 112 (V): CB 36.577 36.577 35.947 0.630 RESID 112 (V): H 9.605 9.605 8.532 1.073 RESID 113 (C): HA 5.760 5.760 5.690 0.070 RESID 113 (C): C 173.601 173.601 173.809 -0.208 RESID 113 (C): CA 52.821 52.821 57.199 -4.378 RESID 113 (C): CB 43.946 43.946 29.499 14.447 RESID 114 (S): N 117.968 117.968 118.251 -0.283 RESID 114 (S): HA 5.093 5.093 5.025 0.068 RESID 114 (S): C 172.267 172.267 172.646 -0.379 RESID 114 (S): CA 56.677 56.677 58.075 -1.398 RESID 114 (S): CB 66.795 66.795 65.584 1.211 RESID 114 (S): H 9.250 9.250 9.276 -0.026 RESID 115 (K): HA 4.106 4.106 4.411 -0.305 RESID 115 (K): C 174.527 174.527 174.342 0.185 RESID 115 (K): CA 55.922 55.922 55.425 0.497 RESID 115 (K): CB 34.009 34.009 35.947 -1.938 RESID 115 (K): H 8.705 8.705 8.455 0.250 RESID 116 (D): HA 4.191 4.191 4.526 -0.335 RESID 116 (D): C 176.002 176.002 176.663 -0.661 RESID 116 (D): CA 56.314 56.314 55.355 0.959 RESID 116 (D): CB 40.447 40.447 40.951 -0.504 RESID 117 (N): N 116.913 116.913 119.889 -2.976 RESID 117 (N): HA 4.439 4.439 4.220 0.219 RESID 117 (N): C 174.246 174.246 173.734 0.512 RESID 117 (N): CA 54.433 54.433 54.556 -0.123 RESID 117 (N): CB 38.182 38.182 38.200 -0.018 RESID 117 (N): H 8.752 8.752 8.566 0.186 RESID 118 (E): N 116.615 116.615 118.385 -1.770 RESID 118 (E): HA 4.760 4.760 4.462 0.298 RESID 118 (E): C 177.397 177.397 175.665 1.732 RESID 118 (E): CA 54.309 54.309 55.312 -1.003 RESID 118 (E): CB 31.091 31.091 32.805 -1.714 RESID 118 (E): H 7.819 7.819 8.237 -0.418 RESID 119 (K): HA 4.165 4.165 4.222 -0.057 RESID 119 (K): C 177.626 177.626 176.441 1.185 RESID 119 (K): CA 57.540 57.540 56.562 0.979 RESID 119 (K): CB 32.845 32.845 32.627 0.218 RESID 120 (K): HA 4.305 4.305 4.285 0.020 RESID 120 (K): C 174.312 174.312 175.593 -1.281 RESID 120 (K): CA 57.106 57.106 56.008 1.098 RESID 120 (K): CB 33.188 33.188 33.459 -0.271 RESID 121 (L): HA 4.559 4.559 4.326 0.233 RESID 121 (L): C 174.893 174.893 175.006 -0.113 RESID 121 (L): CA 52.604 52.604 53.602 -0.998 RESID 121 (L): CB 39.606 39.606 43.258 -3.652 RESID 122 (V): HA 4.361 4.361 4.620 -0.259 RESID 122 (V): C 173.909 173.909 174.393 -0.484 RESID 122 (V): CA 62.028 62.028 61.104 0.924 RESID 122 (V): CB 33.594 33.594 34.123 -0.529 RESID 123 (F): HA 5.175 5.175 5.103 0.072 RESID 123 (F): C 173.230 173.230 173.275 -0.045 RESID 123 (F): CA 56.314 56.314 55.610 0.704 RESID 123 (F): CB 40.832 40.832 41.209 -0.377 RESID 124 (T): N 121.688 121.688 123.546 -1.858 RESID 124 (T): HA 4.885 4.885 4.725 0.160 RESID 124 (T): C 170.874 170.874 172.099 -1.225 RESID 124 (T): CA 60.087 60.087 59.473 0.614 RESID 124 (T): CB 70.942 70.942 70.921 0.021 RESID 124 (T): H 8.493 8.493 7.901 0.592 RESID 125 (V): N 125.781 125.781 119.471 6.310 RESID 125 (V): HA 4.516 4.516 4.912 -0.396 RESID 125 (V): C 173.796 173.796 172.681 1.115 RESID 125 (V): CA 59.792 59.792 58.386 1.407 RESID 125 (V): CB 33.234 33.234 35.441 -2.207 RESID 125 (V): H 8.275 8.275 7.893 0.382 RESID 126 (E): HA 4.889 4.889 4.850 0.039 RESID 126 (E): C 173.519 173.519 174.155 -0.636 RESID 126 (E): CA 53.966 53.966 54.196 -0.230 RESID 126 (E): CB 32.962 32.962 33.985 -1.023 RESID 126 (E): H 8.262 8.262 7.912 0.350 N HA C CA CB H RESID 3 (V): ----- -0.216 0.115 0.859 0.227 ----- RESID 4 (K): 1.001 -0.088 -1.117 1.018 0.219 0.072 RESID 5 (G): 0.475 ----- 1.547 0.837 ----- -0.024 RESID 6 (C): -5.754 0.211 -2.218 -2.635 21.939 -1.404 RESID 7 (D): ----- -0.159 0.093 -0.352 -0.279 ----- RESID 8 (F): ----- 0.213 -2.068 0.769 -0.117 ----- RESID 9 (T): -7.436 0.130 0.316 -0.936 0.315 0.620 RESID 10 (T): 3.069 -0.082 -2.870 -0.892 -3.849 -0.279 RESID 11 (S): -1.995 -0.337 0.675 -0.882 -0.102 -0.588 RESID 12 (E): 4.934 0.120 -0.313 -1.194 0.365 0.250 RESID 13 (S): -2.324 -0.284 2.031 -0.148 -0.512 -0.402 RESID 14 (T): -1.061 -0.159 -0.521 0.067 0.037 0.223 RESID 15 (I): 4.829 -0.318 1.704 1.930 1.737 0.554 RESID 16 (F): -3.710 0.136 1.068 0.602 1.304 0.094 RESID 17 (S): -2.611 -0.347 -0.513 0.330 -0.197 0.017 RESID 18 (K): 2.708 0.171 -1.006 1.057 0.032 0.633 RESID 19 (G): 3.347 ----- -0.349 0.018 ----- -0.009 RESID 20 (Y): -0.085 -0.129 -1.064 -0.046 1.038 -0.699 RESID 21 (S): -0.070 -0.146 -0.218 0.749 0.299 0.400 RESID 22 (I): 2.349 0.281 0.841 -0.572 0.154 -0.070 RESID 23 (N): ----- 0.082 -0.523 -0.882 0.197 ----- RESID 24 (E): -1.291 0.251 -1.155 -1.139 1.345 0.013 RESID 25 (I): ----- 0.535 -1.496 -2.325 1.135 ----- RESID 26 (S): -0.716 0.552 -2.523 -3.609 1.332 -0.094 RESID 27 (N): 1.540 0.079 -1.400 -1.616 0.085 -0.058 RESID 28 (K): 2.670 0.253 -0.794 -1.768 0.496 -0.340 RESID 29 (S): ----- -0.341 -0.764 -0.921 -0.172 ----- RESID 30 (S): -1.368 0.150 -0.852 -2.183 0.384 0.063 RESID 31 (N): 0.623 -0.011 -0.071 -0.983 -0.883 0.201 RESID 32 (N): -1.669 -0.145 0.913 2.357 1.270 0.250 RESID 33 (Q): -1.307 0.015 0.368 -0.072 1.841 -0.322 RESID 34 (Q): ----- -0.285 1.200 1.993 -0.539 0.133 RESID 35 (D): ----- -0.105 -0.342 0.930 0.047 -0.303 RESID 36 (I): -1.186 -0.081 -1.211 0.081 0.499 0.296 RESID 37 (V): ----- -0.186 -0.671 0.919 -0.574 ----- RESID 38 (C): ----- 0.096 -2.642 -3.087 23.322 ----- RESID 39 (T): -0.324 0.236 0.744 -1.032 0.408 -0.378 RESID 40 (V): 2.632 -0.258 -0.522 0.830 0.107 0.927 RESID 41 (K): ----- 0.214 -0.334 -0.964 -0.991 ----- RESID 42 (A): ----- -0.265 -0.332 0.487 1.459 ----- RESID 43 (H): ----- 0.004 -2.131 -2.020 -2.343 0.193 RESID 44 (A): ----- -0.035 0.073 -0.419 0.103 0.392 RESID 45 (N): 0.687 -0.474 -0.018 2.316 -0.820 -1.096 RESID 46 (D): 0.775 -0.178 -0.126 1.492 0.129 -0.288 RESID 47 (L): 2.149 0.491 -1.123 -0.083 0.684 -0.379 RESID 48 (I): ----- 0.571 0.643 0.039 2.677 ----- RESID 49 (G): -8.170 ----- -2.332 2.148 ----- -0.670 RESID 50 (F): -1.584 0.317 -0.046 -0.906 1.044 0.380 RESID 51 (K): -1.538 0.085 1.537 -0.509 0.685 -0.060 RESID 52 (C): ----- -0.054 ----- -4.606 11.015 ----- RESID 53 (P): ----- -0.043 0.282 -0.806 -1.046 ----- RESID 54 (S): ----- -0.130 -0.364 0.539 0.241 ----- RESID 55 (N): -1.255 -0.196 0.026 0.355 -1.951 0.309 RESID 56 (Y): 1.243 -0.025 1.095 -0.188 -2.511 -0.023 RESID 57 (S): 2.181 0.123 -0.055 0.881 0.337 1.054 RESID 58 (V): 1.549 0.294 -0.561 0.091 0.491 -0.263 RESID 59 (E): ----- -0.248 ----- -0.270 0.428 ----- RESID 60 (P): ----- 0.017 0.201 -0.413 1.582 ----- RESID 61 (H): ----- -0.267 -0.477 0.524 -2.670 ----- RESID 62 (D): ----- 0.293 ----- -1.791 -1.019 ----- RESID 63 (C): 2.351 -0.429 -3.380 -0.610 13.122 -1.786 RESID 64 (F): -1.007 -0.212 0.114 0.400 3.106 0.168 RESID 65 (V): -0.523 0.274 1.116 0.591 -0.707 1.246 RESID 66 (S): 3.466 0.435 1.401 -0.555 1.562 0.086 RESID 67 (A): -11.621 -0.271 0.777 0.446 3.207 1.681 RESID 68 (F): -0.764 -0.133 0.030 0.590 -0.373 -0.098 RESID 69 (N): -3.007 0.299 -0.672 -1.616 0.253 -0.246 RESID 70 (L): -1.603 -0.071 0.658 -0.086 0.305 -0.363 RESID 71 (S): 1.306 0.171 -1.179 0.372 0.141 0.103 RESID 72 (G): -0.816 ----- -0.840 0.098 ----- 0.392 RESID 73 (K): -0.860 0.072 0.279 0.137 0.194 0.202 RESID 74 (N): ----- -0.338 -0.239 1.190 0.968 ----- RESID 75 (E): -1.103 0.160 -1.185 0.225 -1.342 0.519 RESID 76 (N): 1.366 -0.209 -0.398 0.309 0.262 -0.089 RESID 77 (L): 2.950 -0.479 0.806 2.248 -0.052 0.176 RESID 78 (E): ----- -0.204 -0.203 0.764 0.875 ----- RESID 79 (N): -1.827 0.133 -0.817 -0.724 1.232 -0.355 RESID 80 (K): -1.242 0.052 -0.760 0.347 1.149 0.140 RESID 81 (L): ----- -0.250 -0.278 0.529 -1.218 ----- RESID 82 (K): ----- -0.100 -0.134 0.268 -0.726 ----- RESID 83 (L): -3.218 0.124 -0.557 0.341 -0.397 -0.208 RESID 84 (T): -3.493 0.195 -0.826 -0.805 -0.299 0.232 RESID 85 (N): 0.243 -0.240 -0.860 0.431 1.856 0.076 RESID 86 (I): ----- -0.034 1.239 1.206 -0.068 ----- RESID 87 (I): 2.465 -0.245 0.147 0.144 2.541 0.649 RESID 88 (M): ----- -0.519 -0.899 -1.491 -1.275 ----- RESID 89 (D): ----- -0.203 0.779 -0.739 -1.210 ----- RESID 90 (H): ----- 0.129 -0.290 -0.761 -1.798 ----- RESID 91 (Y): ----- 0.220 1.760 -0.542 -0.614 ----- RESID 92 (N): 0.790 0.345 0.037 -0.207 1.058 -0.755 RESID 93 (N): 10.790 0.405 -0.371 -1.721 0.837 -0.083 RESID 94 (T): -2.450 -0.135 -1.005 1.459 -0.138 0.359 RESID 95 (F): 1.442 -0.197 -0.023 0.054 0.185 0.312 RESID 96 (Y): -4.430 0.620 0.901 -0.310 1.541 0.502 RESID 97 (S): -5.337 -0.497 -2.472 2.692 0.985 -0.150 RESID 98 (R): ----- 0.673 0.674 -0.619 1.042 ----- RESID 99 (L): ----- -0.335 ----- 1.086 -1.446 ----- RESID 100 (P): ----- 0.295 -0.688 -0.790 0.145 ----- RESID 101 (S): ----- -0.226 -0.982 0.850 -0.232 ----- RESID 102 (L): -0.689 -0.039 -0.019 -0.151 0.006 -0.236 RESID 103 (I): ----- -0.033 -0.324 -1.574 0.193 ----- RESID 104 (S): -0.012 0.001 -1.095 0.175 0.510 0.093 RESID 105 (D): -3.696 -0.156 -0.913 -0.522 0.487 0.012 RESID 106 (N): -2.603 -0.175 -0.821 1.513 0.419 -0.154 RESID 107 (W): 0.199 0.143 -0.019 -0.146 2.616 -0.190 RESID 108 (K): ----- 0.727 0.236 1.174 -0.286 ----- RESID 109 (F): ----- 0.285 0.416 -0.184 -0.376 ----- RESID 110 (F): 0.881 0.861 0.215 0.630 2.414 1.656 RESID 111 (C): -1.240 0.100 -1.169 -3.955 16.703 0.551 RESID 112 (V): ----- 0.099 0.606 -0.093 0.630 1.073 RESID 113 (C): ----- 0.070 -0.208 -4.378 14.447 ----- RESID 114 (S): -0.283 0.068 -0.379 -1.398 1.211 -0.026 RESID 115 (K): ----- -0.305 0.185 0.497 -1.938 0.250 RESID 116 (D): ----- -0.335 -0.661 0.959 -0.504 ----- RESID 117 (N): -2.976 0.219 0.512 -0.123 -0.018 0.186 RESID 118 (E): -1.770 0.298 1.732 -1.003 -1.714 -0.418 RESID 119 (K): ----- -0.057 1.185 0.979 0.218 ----- RESID 120 (K): ----- 0.020 -1.281 1.098 -0.271 ----- RESID 121 (L): ----- 0.233 -0.113 -0.998 -3.652 ----- RESID 122 (V): ----- -0.259 -0.484 0.924 -0.529 ----- RESID 123 (F): ----- 0.072 -0.045 0.704 -0.377 ----- RESID 124 (T): -1.858 0.160 -1.225 0.614 0.021 0.592 RESID 125 (V): 6.310 -0.396 1.115 1.407 -2.207 0.382 RESID 126 (E): ----- 0.039 -0.636 -0.230 -1.023 0.350 DATA CS_STAT_INFO N RMS: 3.209 ppm Count: 76 Average Difference: 0.402 +/- 3.205 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 129 Average Difference: -0.014 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 121 Average Difference: 0.258 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 125 Average Difference: 0.118 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 4.045 ppm Count: 121 Average Difference: -0.928 +/- 3.954 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 83 Average Difference: -0.074 +/- 0.544 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.368 -0.199 RESID 2 (K): C 176.160 176.160 175.811 0.349 RESID 2 (K): CA 55.965 55.965 56.205 -0.240 RESID 2 (K): CB 33.265 33.265 33.602 -0.337 RESID 3 (V): HA 3.913 3.913 4.173 -0.260 RESID 3 (V): C 175.820 175.820 175.401 0.419 RESID 3 (V): CA 62.488 62.488 61.720 0.768 RESID 3 (V): CB 32.780 32.780 33.428 -0.648 RESID 4 (K): N 129.029 129.029 127.316 1.713 RESID 4 (K): HA 4.507 4.507 4.512 -0.005 RESID 4 (K): C 174.923 174.923 175.941 -1.018 RESID 4 (K): CA 57.303 57.303 56.482 0.821 RESID 4 (K): CB 32.251 32.251 32.205 0.047 RESID 4 (K): H 8.507 8.507 8.361 0.146 RESID 5 (G): N 110.242 110.242 109.863 0.379 RESID 5 (G): C 173.333 173.333 171.785 1.548 RESID 5 (G): CA 46.264 46.264 45.437 0.827 RESID 5 (G): H 8.138 8.138 8.213 -0.075 RESID 6 (C): N 114.306 114.306 119.931 -5.625 RESID 6 (C): HA 5.251 5.251 4.971 0.280 RESID 6 (C): C 170.891 170.891 172.951 -2.060 RESID 6 (C): CA 54.850 54.850 57.438 -2.588 RESID 6 (C): CB 51.150 51.150 29.407 21.743 RESID 6 (C): H 6.750 6.750 8.137 -1.387 RESID 7 (D): HA 4.748 4.748 5.059 -0.311 RESID 7 (D): C 175.607 175.607 175.562 0.045 RESID 7 (D): CA 52.238 52.238 52.438 -0.200 RESID 7 (D): CB 41.617 41.617 42.076 -0.459 RESID 8 (F): HA 4.877 4.877 4.527 0.350 RESID 8 (F): C 173.972 173.972 175.750 -1.778 RESID 8 (F): CA 59.455 59.455 58.864 0.591 RESID 8 (F): CB 39.219 39.219 38.910 0.309 RESID 9 (T): N 105.421 105.421 111.922 -6.501 RESID 9 (T): HA 4.611 4.611 4.475 0.136 RESID 9 (T): C 174.505 174.505 174.479 0.026 RESID 9 (T): CA 61.988 61.988 63.046 -1.058 RESID 9 (T): CB 70.385 70.385 70.183 0.202 RESID 9 (T): H 8.996 8.996 8.406 0.590 RESID 10 (T): N 118.757 118.757 115.955 2.802 RESID 10 (T): HA 4.526 4.526 4.586 -0.060 RESID 10 (T): C 171.202 171.202 173.648 -2.446 RESID 10 (T): CA 60.774 60.774 61.422 -0.648 RESID 10 (T): CB 68.040 68.040 71.676 -3.636 RESID 10 (T): H 7.199 7.199 7.521 -0.322 RESID 11 (S): N 117.117 117.117 118.692 -1.575 RESID 11 (S): HA 3.907 3.907 4.278 -0.371 RESID 11 (S): C 174.988 174.988 174.845 0.143 RESID 11 (S): CA 59.563 59.563 60.892 -1.329 RESID 11 (S): CB 63.599 63.599 63.537 0.062 RESID 11 (S): H 7.997 7.997 8.792 -0.795 RESID 12 (E): N 125.013 125.013 120.424 4.589 RESID 12 (E): HA 4.565 4.565 4.472 0.093 RESID 12 (E): C 175.108 175.108 175.286 -0.178 RESID 12 (E): CA 54.259 54.259 55.380 -1.121 RESID 12 (E): CB 28.928 28.928 29.098 -0.170 RESID 12 (E): H 8.375 8.375 8.313 0.062 RESID 13 (S): N 114.959 114.959 117.022 -2.063 RESID 13 (S): HA 4.130 4.130 4.502 -0.372 RESID 13 (S): C 176.833 176.833 174.741 2.092 RESID 13 (S): CA 58.707 58.707 58.995 -0.287 RESID 13 (S): CB 63.598 63.598 64.354 -0.756 RESID 13 (S): H 7.879 7.879 8.175 -0.296 RESID 14 (T): N 117.688 117.688 114.790 2.898 RESID 14 (T): HA 4.348 4.348 4.461 -0.113 RESID 14 (T): C 174.550 174.550 175.049 -0.499 RESID 14 (T): CA 62.435 62.435 62.476 -0.041 RESID 14 (T): CB 69.114 69.114 68.836 0.278 RESID 14 (T): H 8.978 8.978 8.789 0.189 RESID 15 (I): N 118.851 118.851 113.299 5.552 RESID 15 (I): HA 4.038 4.038 4.339 -0.301 RESID 15 (I): C 175.389 175.389 173.619 1.770 RESID 15 (I): CA 62.700 62.700 61.010 1.690 RESID 15 (I): CB 41.447 41.447 39.121 2.326 RESID 15 (I): H 7.947 7.947 7.828 0.119 RESID 16 (F): N 116.409 116.409 119.009 -2.600 RESID 16 (F): HA 5.518 5.518 5.557 -0.039 RESID 16 (F): C 176.700 176.700 175.771 0.929 RESID 16 (F): CA 57.462 57.462 56.665 0.797 RESID 16 (F): CB 42.712 42.712 41.976 0.736 RESID 16 (F): H 7.792 7.792 7.604 0.188 RESID 17 (S): N 114.126 114.126 116.591 -2.465 RESID 17 (S): HA 3.984 3.984 4.401 -0.417 RESID 17 (S): C 174.203 174.203 174.497 -0.294 RESID 17 (S): CA 61.176 61.176 60.871 0.305 RESID 17 (S): CB 63.438 63.438 63.949 -0.511 RESID 17 (S): H 8.666 8.666 8.614 0.052 RESID 18 (K): N 122.828 122.828 119.542 3.286 RESID 18 (K): HA 4.758 4.758 4.582 0.176 RESID 18 (K): C 174.029 174.029 174.992 -0.963 RESID 18 (K): CA 55.661 55.661 54.682 0.979 RESID 18 (K): CB 35.049 35.049 35.545 -0.497 RESID 18 (K): H 8.031 8.031 7.340 0.691 RESID 19 (G): N 112.051 112.051 107.941 4.110 RESID 19 (G): C 172.307 172.307 172.319 -0.012 RESID 19 (G): CA 44.946 44.946 45.368 -0.422 RESID 19 (G): H 8.092 8.092 7.942 0.150 RESID 20 (Y): N 120.060 120.060 117.725 2.335 RESID 20 (Y): HA 4.570 4.570 4.797 -0.227 RESID 20 (Y): C 173.557 173.557 174.854 -1.297 RESID 20 (Y): CA 57.512 57.512 56.947 0.565 RESID 20 (Y): CB 43.091 43.091 42.858 0.233 RESID 20 (Y): H 7.968 7.968 8.732 -0.764 RESID 21 (S): N 115.201 115.201 114.534 0.667 RESID 21 (S): HA 4.562 4.562 4.769 -0.207 RESID 21 (S): C 176.172 176.172 176.437 -0.265 RESID 21 (S): CA 56.537 56.537 55.724 0.813 RESID 21 (S): CB 65.257 65.257 65.047 0.210 RESID 21 (S): H 8.761 8.761 8.405 0.356 RESID 22 (I): N 122.867 122.867 122.310 0.557 RESID 22 (I): HA 4.159 4.159 3.829 0.330 RESID 22 (I): C 177.561 177.561 176.810 0.751 RESID 22 (I): CA 62.713 62.713 64.087 -1.374 RESID 22 (I): CB 37.855 37.855 37.786 0.069 RESID 22 (I): H 8.646 8.646 8.726 -0.080 RESID 23 (N): HA 4.545 4.545 4.474 0.071 RESID 23 (N): C 176.647 176.647 177.632 -0.985 RESID 23 (N): CA 55.506 55.506 56.024 -0.518 RESID 23 (N): CB 38.453 38.453 38.043 0.410 RESID 24 (E): N 118.601 118.601 119.196 -0.595 RESID 24 (E): HA 4.286 4.286 4.136 0.150 RESID 24 (E): C 177.998 177.998 178.687 -0.689 RESID 24 (E): CA 58.306 58.306 59.107 -0.801 RESID 24 (E): CB 30.658 30.658 29.934 0.724 RESID 24 (E): H 7.837 7.837 7.807 0.030 RESID 25 (I): HA 4.173 4.173 4.123 0.050 RESID 25 (I): C 176.641 176.641 177.049 -0.408 RESID 25 (I): CA 62.612 62.612 63.049 -0.437 RESID 25 (I): CB 38.360 38.360 38.279 0.081 RESID 26 (S): N 116.293 116.293 118.050 -1.757 RESID 26 (S): HA 4.663 4.663 4.386 0.277 RESID 26 (S): C 174.462 174.462 174.789 -0.327 RESID 26 (S): CA 58.392 58.392 60.163 -1.771 RESID 26 (S): CB 64.380 64.380 63.985 0.395 RESID 26 (S): H 7.813 7.813 8.277 -0.464 RESID 27 (N): N 121.919 121.919 121.845 0.074 RESID 27 (N): HA 4.721 4.721 4.419 0.302 RESID 27 (N): C 175.869 175.869 174.829 1.040 RESID 27 (N): CA 54.010 54.010 53.542 0.468 RESID 27 (N): CB 38.640 38.640 36.717 1.923 RESID 27 (N): H 8.521 8.521 8.138 0.383 RESID 28 (K): N 121.697 121.697 120.730 0.967 RESID 28 (K): HA 4.360 4.360 4.475 -0.115 RESID 28 (K): C 176.952 176.952 176.477 0.475 RESID 28 (K): CA 56.967 56.967 57.382 -0.415 RESID 28 (K): CB 32.730 32.730 31.672 1.058 RESID 28 (K): H 8.367 8.367 8.500 -0.133 RESID 29 (S): HA 4.498 4.498 4.314 0.184 RESID 29 (S): C 174.741 174.741 174.559 0.182 RESID 29 (S): CA 58.557 58.557 58.661 -0.104 RESID 29 (S): CB 63.945 63.945 63.598 0.347 RESID 30 (S): N 116.470 116.470 118.875 -2.405 RESID 30 (S): HA 4.429 4.429 4.374 0.055 RESID 30 (S): C 174.467 174.467 173.884 0.583 RESID 30 (S): CA 58.616 58.616 59.874 -1.258 RESID 30 (S): CB 63.834 63.834 63.844 -0.010 RESID 30 (S): H 8.140 8.140 8.368 -0.228 RESID 31 (N): N 119.457 119.457 121.067 -1.610 RESID 31 (N): HA 4.697 4.697 4.891 -0.194 RESID 31 (N): C 174.930 174.930 174.549 0.381 RESID 31 (N): CA 53.583 53.583 53.486 0.097 RESID 31 (N): CB 38.733 38.733 38.225 0.508 RESID 31 (N): H 8.354 8.354 8.572 -0.218 RESID 32 (N): N 118.038 118.038 117.667 0.371 RESID 32 (N): HA 4.698 4.698 4.811 -0.113 RESID 32 (N): C 174.979 174.979 176.356 -1.377 RESID 32 (N): CA 53.580 53.580 54.149 -0.569 RESID 32 (N): CB 38.810 38.810 38.943 -0.133 RESID 32 (N): H 8.218 8.218 8.037 0.181 RESID 33 (Q): N 119.603 119.603 119.031 0.572 RESID 33 (Q): HA 4.353 4.353 3.965 0.388 RESID 33 (Q): C 175.735 175.735 176.667 -0.932 RESID 33 (Q): CA 55.883 55.883 58.280 -2.397 RESID 33 (Q): CB 29.131 29.131 28.026 1.105 RESID 33 (Q): H 8.337 8.337 8.485 -0.148 RESID 34 (Q): HA 4.278 4.278 3.957 0.321 RESID 34 (Q): C 175.170 175.170 175.090 0.080 RESID 34 (Q): CA 56.102 56.102 57.710 -1.608 RESID 34 (Q): CB 29.870 29.870 28.580 1.290 RESID 34 (Q): H 8.087 8.087 8.445 -0.358 RESID 35 (D): HA 4.720 4.720 5.184 -0.464 RESID 35 (D): C 175.810 175.810 175.026 0.784 RESID 35 (D): CA 54.292 54.292 53.013 1.279 RESID 35 (D): CB 41.462 41.462 42.355 -0.893 RESID 35 (D): H 8.033 8.033 7.546 0.487 RESID 36 (I): N 122.378 122.378 125.265 -2.887 RESID 36 (I): HA 4.064 4.064 4.312 -0.248 RESID 36 (I): C 173.823 173.823 174.320 -0.497 RESID 36 (I): CA 60.506 60.506 59.103 1.403 RESID 36 (I): CB 37.712 37.712 38.527 -0.815 RESID 36 (I): H 8.421 8.421 8.064 0.357 RESID 37 (V): HA 4.507 4.507 4.892 -0.385 RESID 37 (V): C 174.956 174.956 175.706 -0.750 RESID 37 (V): CA 61.535 61.535 60.813 0.722 RESID 37 (V): CB 32.932 32.932 34.190 -1.258 RESID 38 (C): HA 4.781 4.781 4.770 0.011 RESID 38 (C): C 172.106 172.106 174.577 -2.471 RESID 38 (C): CA 55.218 55.218 58.293 -3.075 RESID 38 (C): CB 49.957 49.957 26.639 23.318 RESID 39 (T): N 123.385 123.385 122.643 0.742 RESID 39 (T): HA 4.998 4.998 5.137 -0.139 RESID 39 (T): C 174.687 174.687 174.000 0.687 RESID 39 (T): CA 61.514 61.514 62.445 -0.931 RESID 39 (T): CB 69.880 69.880 69.639 0.241 RESID 39 (T): H 8.229 8.229 8.610 -0.381 RESID 40 (V): N 125.782 125.782 122.866 2.916 RESID 40 (V): HA 4.280 4.280 4.621 -0.341 RESID 40 (V): C 173.622 173.622 174.022 -0.400 RESID 40 (V): CA 60.407 60.407 59.573 0.834 RESID 40 (V): CB 34.800 34.800 35.658 -0.858 RESID 40 (V): H 8.892 8.892 8.233 0.659 RESID 41 (K): HA 4.905 4.905 4.758 0.147 RESID 41 (K): C 175.624 175.624 176.032 -0.408 RESID 41 (K): CA 54.247 54.247 55.232 -0.985 RESID 41 (K): CB 31.902 31.902 33.455 -1.553 RESID 42 (A): HA 4.307 4.307 4.611 -0.304 RESID 42 (A): C 175.028 175.028 175.246 -0.218 RESID 42 (A): CA 51.544 51.544 51.044 0.500 RESID 42 (A): CB 22.233 22.233 21.562 0.671 RESID 43 (H): HA 4.779 4.779 4.780 -0.001 RESID 43 (H): C 172.767 172.767 174.940 -2.173 RESID 43 (H): CA 53.601 53.601 55.253 -1.652 RESID 43 (H): CB 31.299 31.299 33.450 -2.151 RESID 43 (H): H 8.722 8.722 8.507 0.215 RESID 44 (A): HA 4.040 4.040 4.061 -0.021 RESID 44 (A): C 178.087 178.087 177.957 0.130 RESID 44 (A): CA 53.862 53.862 54.340 -0.478 RESID 44 (A): CB 19.024 19.024 18.978 0.046 RESID 44 (A): H 8.468 8.468 8.008 0.460 RESID 45 (N): N 113.483 113.483 112.786 0.697 RESID 45 (N): HA 4.342 4.342 4.781 -0.439 RESID 45 (N): C 174.441 174.441 174.555 -0.114 RESID 45 (N): CA 55.328 55.328 53.148 2.180 RESID 45 (N): CB 38.679 38.679 39.360 -0.681 RESID 45 (N): H 7.356 7.356 8.381 -1.025 RESID 46 (D): N 120.941 120.941 120.524 0.417 RESID 46 (D): HA 4.591 4.591 4.746 -0.155 RESID 46 (D): C 175.724 175.724 176.042 -0.318 RESID 46 (D): CA 56.169 56.169 54.877 1.292 RESID 46 (D): CB 41.519 41.519 41.259 0.260 RESID 46 (D): H 7.959 7.959 8.261 -0.302 RESID 47 (L): N 123.735 123.735 121.906 1.829 RESID 47 (L): HA 4.976 4.976 4.403 0.573 RESID 47 (L): C 175.735 175.735 176.820 -1.085 RESID 47 (L): CA 54.691 54.691 54.980 -0.289 RESID 47 (L): CB 43.566 43.566 42.497 1.069 RESID 47 (L): H 8.156 8.156 8.481 -0.325 RESID 48 (I): HA 6.271 6.271 5.684 0.587 RESID 48 (I): C 175.979 175.979 175.430 0.549 RESID 48 (I): CA 58.953 58.953 58.874 0.079 RESID 48 (I): CB 44.138 44.138 41.669 2.469 RESID 49 (G): N 102.726 102.726 110.600 -7.874 RESID 49 (G): C 169.506 169.506 171.823 -2.317 RESID 49 (G): CA 48.190 48.190 46.057 2.133 RESID 49 (G): H 7.900 7.900 8.508 -0.608 RESID 50 (F): N 111.884 111.884 113.609 -1.725 RESID 50 (F): HA 3.913 3.913 3.686 0.227 RESID 50 (F): C 171.823 171.823 171.979 -0.156 RESID 50 (F): CA 55.727 55.727 56.583 -0.856 RESID 50 (F): CB 41.029 41.029 40.832 0.197 RESID 50 (F): H 8.248 8.248 8.246 0.002 RESID 51 (K): N 117.924 117.924 119.198 -1.274 RESID 51 (K): HA 5.384 5.384 5.102 0.282 RESID 51 (K): C 176.140 176.140 174.416 1.724 RESID 51 (K): CA 54.421 54.421 55.132 -0.711 RESID 51 (K): CB 37.920 37.920 37.275 0.645 RESID 51 (K): H 7.857 7.857 7.922 -0.065 RESID 52 (C): HA 5.021 5.021 5.126 -0.105 RESID 52 (C): CA 52.191 52.191 56.830 -4.639 RESID 52 (C): CB 41.187 41.187 29.850 11.337 RESID 53 (P): HA 4.377 4.377 4.404 -0.027 RESID 53 (P): C 177.624 177.624 177.148 0.476 RESID 53 (P): CA 62.570 62.570 63.009 -0.439 RESID 53 (P): CB 31.256 31.256 32.246 -0.990 RESID 54 (S): HA 4.106 4.106 4.282 -0.176 RESID 54 (S): C 174.271 174.271 174.810 -0.539 RESID 54 (S): CA 61.221 61.221 60.193 1.028 RESID 54 (S): CB 63.243 63.243 62.997 0.246 RESID 55 (N): N 115.116 115.116 117.148 -2.032 RESID 55 (N): HA 4.673 4.673 4.812 -0.139 RESID 55 (N): C 174.556 174.556 174.609 -0.053 RESID 55 (N): CA 53.864 53.864 53.611 0.253 RESID 55 (N): CB 36.924 36.924 38.866 -1.942 RESID 55 (N): H 8.712 8.712 8.358 0.354 RESID 56 (Y): N 120.489 120.489 119.777 0.712 RESID 56 (Y): HA 4.692 4.692 4.626 0.066 RESID 56 (Y): C 176.019 176.019 174.984 1.035 RESID 56 (Y): CA 57.469 57.469 58.202 -0.733 RESID 56 (Y): CB 38.698 38.698 41.170 -2.473 RESID 56 (Y): H 7.637 7.637 7.749 -0.112 RESID 57 (S): N 117.381 117.381 115.606 1.775 RESID 57 (S): HA 4.915 4.915 4.891 0.024 RESID 57 (S): C 173.649 173.649 173.877 -0.228 RESID 57 (S): CA 57.586 57.586 56.499 1.087 RESID 57 (S): CB 64.766 64.766 64.205 0.561 RESID 57 (S): H 9.323 9.323 8.358 0.965 RESID 58 (V): N 125.696 125.696 123.128 2.568 RESID 58 (V): HA 4.812 4.812 4.400 0.412 RESID 58 (V): C 174.911 174.911 175.130 -0.219 RESID 58 (V): CA 61.889 61.889 61.607 0.282 RESID 58 (V): CB 33.185 33.185 32.499 0.686 RESID 58 (V): H 8.474 8.474 8.784 -0.310 RESID 59 (E): HA 4.660 4.660 4.879 -0.219 RESID 59 (E): CA 52.599 52.599 52.968 -0.369 RESID 59 (E): CB 32.910 32.910 33.034 -0.124 RESID 60 (P): HA 4.700 4.700 4.678 0.022 RESID 60 (P): C 176.708 176.708 176.395 0.313 RESID 60 (P): CA 62.731 62.731 63.113 -0.382 RESID 60 (P): CB 34.006 34.006 32.434 1.572 RESID 61 (H): HA 4.363 4.363 4.711 -0.348 RESID 61 (H): C 174.320 174.320 174.742 -0.422 RESID 61 (H): CA 58.473 58.473 57.259 1.214 RESID 61 (H): CB 28.515 28.515 31.053 -2.538 RESID 62 (D): HA 5.043 5.043 4.648 0.395 RESID 62 (D): CA 51.338 51.338 53.159 -1.821 RESID 62 (D): CB 38.510 38.510 39.262 -0.752 RESID 63 (C): N 120.346 120.346 118.038 2.308 RESID 63 (C): HA 4.223 4.223 4.772 -0.549 RESID 63 (C): C 171.976 171.976 175.423 -3.447 RESID 63 (C): CA 59.504 59.504 60.013 -0.509 RESID 63 (C): CB 41.081 41.081 28.120 12.961 RESID 63 (C): H 6.446 6.446 8.245 -1.799 RESID 64 (F): N 116.155 116.155 117.641 -1.486 RESID 64 (F): HA 4.220 4.220 4.421 -0.201 RESID 64 (F): C 177.110 177.110 177.131 -0.021 RESID 64 (F): CA 59.591 59.591 59.398 0.193 RESID 64 (F): CB 41.149 41.149 37.795 3.354 RESID 64 (F): H 7.697 7.697 7.659 0.038 RESID 65 (V): N 119.794 119.794 119.335 0.459 RESID 65 (V): HA 3.965 3.965 3.727 0.238 RESID 65 (V): C 176.948 176.948 176.172 0.776 RESID 65 (V): CA 66.963 66.963 65.618 1.345 RESID 65 (V): CB 31.084 31.084 31.911 -0.827 RESID 65 (V): H 8.449 8.449 7.214 1.235 RESID 66 (S): N 113.648 113.648 111.790 1.858 RESID 66 (S): HA 5.041 5.041 4.644 0.397 RESID 66 (S): C 173.905 173.905 172.728 1.177 RESID 66 (S): CA 56.701 56.701 57.025 -0.324 RESID 66 (S): CB 65.738 65.738 64.163 1.575 RESID 66 (S): H 7.706 7.706 7.549 0.157 RESID 67 (A): N 115.370 115.370 127.431 -12.061 RESID 67 (A): HA 4.044 4.044 4.348 -0.304 RESID 67 (A): C 175.316 175.316 174.514 0.802 RESID 67 (A): CA 52.122 52.122 51.663 0.459 RESID 67 (A): CB 23.827 23.827 20.998 2.829 RESID 67 (A): H 9.280 9.280 8.255 1.025 RESID 68 (F): N 116.820 116.820 117.095 -0.275 RESID 68 (F): HA 4.999 4.999 5.295 -0.296 RESID 68 (F): C 176.533 176.533 176.431 0.102 RESID 68 (F): CA 57.538 57.538 56.909 0.629 RESID 68 (F): CB 38.964 38.964 40.149 -1.185 RESID 68 (F): H 8.520 8.520 8.668 -0.148 RESID 69 (N): N 118.203 118.203 119.410 -1.207 RESID 69 (N): HA 5.042 5.042 4.785 0.257 RESID 69 (N): C 176.820 176.820 177.312 -0.492 RESID 69 (N): CA 51.036 51.036 52.063 -1.027 RESID 69 (N): CB 39.494 39.494 39.442 0.052 RESID 69 (N): H 8.498 8.498 8.598 -0.100 RESID 70 (L): N 118.189 118.189 121.154 -2.965 RESID 70 (L): HA 4.279 4.279 4.341 -0.062 RESID 70 (L): C 178.484 178.484 177.908 0.576 RESID 70 (L): CA 57.764 57.764 57.712 0.053 RESID 70 (L): CB 41.638 41.638 41.828 -0.190 RESID 70 (L): H 8.514 8.514 8.846 -0.332 RESID 71 (S): N 113.939 113.939 113.671 0.268 RESID 71 (S): HA 4.572 4.572 4.497 0.075 RESID 71 (S): C 174.682 174.682 175.108 -0.426 RESID 71 (S): CA 58.758 58.758 58.667 0.091 RESID 71 (S): CB 63.762 63.762 63.410 0.353 RESID 71 (S): H 8.049 8.049 7.934 0.115 RESID 72 (G): N 109.936 109.936 108.584 1.352 RESID 72 (G): C 173.549 173.549 173.464 0.085 RESID 72 (G): CA 45.638 45.638 45.559 0.079 RESID 72 (G): H 8.641 8.641 7.848 0.793 RESID 73 (K): N 119.884 119.884 119.026 0.858 RESID 73 (K): HA 4.553 4.553 4.576 -0.023 RESID 73 (K): C 175.750 175.750 175.704 0.046 RESID 73 (K): CA 54.658 54.658 54.318 0.340 RESID 73 (K): CB 33.741 33.741 33.677 0.064 RESID 73 (K): H 7.738 7.738 7.844 -0.106 RESID 74 (N): HA 4.520 4.520 4.394 0.126 RESID 74 (N): C 174.680 174.680 174.853 -0.173 RESID 74 (N): CA 54.232 54.232 53.874 0.358 RESID 74 (N): CB 39.327 39.327 38.568 0.759 RESID 75 (E): N 124.834 124.834 125.097 -0.263 RESID 75 (E): HA 4.598 4.598 4.566 0.032 RESID 75 (E): C 174.547 174.547 174.490 0.057 RESID 75 (E): CA 54.887 54.887 54.596 0.291 RESID 75 (E): CB 32.908 32.908 33.523 -0.615 RESID 75 (E): H 8.835 8.835 8.872 -0.037 RESID 76 (N): N 121.549 121.549 118.126 3.423 RESID 76 (N): HA 4.675 4.675 5.060 -0.385 RESID 76 (N): C 175.670 175.670 175.131 0.539 RESID 76 (N): CA 54.120 54.120 52.961 1.159 RESID 76 (N): CB 39.042 39.042 39.404 -0.362 RESID 76 (N): H 8.580 8.580 8.652 -0.072 RESID 77 (L): N 125.808 125.808 123.779 2.029 RESID 77 (L): HA 4.107 4.107 4.578 -0.471 RESID 77 (L): C 178.104 178.104 177.358 0.746 RESID 77 (L): CA 55.991 55.991 54.509 1.482 RESID 77 (L): CB 42.384 42.384 43.109 -0.725 RESID 77 (L): H 8.610 8.610 8.097 0.513 RESID 78 (E): HA 4.016 4.016 4.136 -0.120 RESID 78 (E): C 176.833 176.833 177.558 -0.725 RESID 78 (E): CA 59.650 59.650 58.924 0.726 RESID 78 (E): CB 29.684 29.684 28.496 1.188 RESID 79 (N): N 114.719 114.719 115.955 -1.236 RESID 79 (N): HA 4.564 4.564 4.441 0.123 RESID 79 (N): C 175.510 175.510 176.055 -0.545 RESID 79 (N): CA 54.392 54.392 54.877 -0.485 RESID 79 (N): CB 38.718 38.718 37.575 1.143 RESID 79 (N): H 8.257 8.257 8.204 0.053 RESID 80 (K): N 118.906 118.906 119.442 -0.536 RESID 80 (K): HA 4.293 4.293 4.179 0.114 RESID 80 (K): C 175.748 175.748 176.150 -0.402 RESID 80 (K): CA 57.765 57.765 57.344 0.421 RESID 80 (K): CB 34.345 34.345 33.658 0.687 RESID 80 (K): H 7.818 7.818 7.383 0.435 RESID 81 (L): HA 4.150 4.150 4.344 -0.194 RESID 81 (L): C 174.688 174.688 174.841 -0.153 RESID 81 (L): CA 54.522 54.522 53.849 0.673 RESID 81 (L): CB 43.063 43.063 44.079 -1.016 RESID 82 (K): HA 4.169 4.169 4.213 -0.044 RESID 82 (K): C 175.701 175.701 175.827 -0.126 RESID 82 (K): CA 56.168 56.168 55.919 0.249 RESID 82 (K): CB 30.017 30.017 30.978 -0.961 RESID 83 (L): N 120.762 120.762 125.624 -4.862 RESID 83 (L): HA 4.420 4.420 4.293 0.127 RESID 83 (L): C 177.184 177.184 177.607 -0.423 RESID 83 (L): CA 55.219 55.219 55.141 0.079 RESID 83 (L): CB 42.311 42.311 42.645 -0.334 RESID 83 (L): H 7.485 7.485 7.801 -0.316 RESID 84 (T): N 110.955 110.955 114.417 -3.462 RESID 84 (T): HA 4.712 4.712 4.484 0.228 RESID 84 (T): C 173.001 173.001 173.999 -0.998 RESID 84 (T): CA 59.883 59.883 60.500 -0.617 RESID 84 (T): CB 71.825 71.825 72.010 -0.185 RESID 84 (T): H 8.519 8.519 8.190 0.329 RESID 85 (N): N 117.589 117.589 117.587 0.002 RESID 85 (N): HA 4.146 4.146 4.365 -0.219 RESID 85 (N): C 173.572 173.572 174.346 -0.774 RESID 85 (N): CA 54.319 54.319 53.968 0.351 RESID 85 (N): CB 38.908 38.908 37.043 1.865 RESID 85 (N): H 8.850 8.850 8.756 0.094 RESID 86 (I): HA 4.292 4.292 4.167 0.125 RESID 86 (I): C 177.346 177.346 176.129 1.217 RESID 86 (I): CA 62.807 62.807 61.550 1.257 RESID 86 (I): CB 38.699 38.699 38.821 -0.122 RESID 87 (I): N 131.807 131.807 129.135 2.672 RESID 87 (I): HA 4.255 4.255 4.511 -0.256 RESID 87 (I): C 174.493 174.493 174.399 0.094 RESID 87 (I): CA 60.152 60.152 60.032 0.120 RESID 87 (I): CB 41.110 41.110 38.561 2.549 RESID 87 (I): H 9.166 9.166 8.487 0.679 RESID 88 (M): HA 4.017 4.017 4.716 -0.699 RESID 88 (M): C 173.613 173.613 174.446 -0.833 RESID 88 (M): CA 53.287 53.287 54.973 -1.686 RESID 88 (M): CB 33.478 33.478 34.559 -1.081 RESID 89 (D): HA 4.697 4.697 4.907 -0.210 RESID 89 (D): C 176.750 176.750 175.803 0.947 RESID 89 (D): CA 52.101 52.101 52.853 -0.752 RESID 89 (D): CB 40.191 40.191 41.378 -1.187 RESID 90 (H): HA 4.441 4.441 4.389 0.051 RESID 90 (H): C 175.625 175.625 176.946 -1.321 RESID 90 (H): CA 58.254 58.254 59.212 -0.958 RESID 90 (H): CB 28.579 28.579 30.545 -1.966 RESID 91 (Y): HA 4.440 4.440 4.231 0.209 RESID 91 (Y): C 177.915 177.915 175.823 2.092 RESID 91 (Y): CA 60.760 60.760 61.317 -0.557 RESID 91 (Y): CB 38.067 38.067 38.541 -0.474 RESID 92 (N): N 113.661 113.661 113.157 0.504 RESID 92 (N): HA 4.773 4.773 4.489 0.284 RESID 92 (N): C 174.762 174.762 174.507 0.255 RESID 92 (N): CA 52.615 52.615 52.793 -0.178 RESID 92 (N): CB 39.282 39.282 38.230 1.052 RESID 92 (N): H 7.713 7.713 8.506 -0.793 RESID 93 (N): N 125.176 125.176 115.252 9.924 RESID 93 (N): HA 4.709 4.709 4.260 0.449 RESID 93 (N): C 172.729 172.729 173.303 -0.574 RESID 93 (N): CA 52.735 52.735 54.497 -1.762 RESID 93 (N): CB 37.961 37.961 37.157 0.804 RESID 93 (N): H 7.804 7.804 7.784 0.020 RESID 94 (T): N 109.900 109.900 112.136 -2.236 RESID 94 (T): HA 4.852 4.852 4.767 0.085 RESID 94 (T): C 170.824 170.824 171.637 -0.813 RESID 94 (T): CA 61.817 61.817 60.603 1.214 RESID 94 (T): CB 71.074 71.074 70.743 0.331 RESID 94 (T): H 7.654 7.654 7.410 0.244 RESID 95 (F): N 126.721 126.721 125.507 1.214 RESID 95 (F): HA 5.108 5.108 5.095 0.013 RESID 95 (F): C 174.143 174.143 173.909 0.234 RESID 95 (F): CA 55.569 55.569 55.821 -0.252 RESID 95 (F): CB 42.793 42.793 42.704 0.089 RESID 95 (F): H 8.166 8.166 7.819 0.347 RESID 96 (Y): N 115.709 115.709 120.069 -4.360 RESID 96 (Y): HA 6.067 6.067 5.305 0.762 RESID 96 (Y): C 175.734 175.734 174.544 1.190 RESID 96 (Y): CA 56.432 56.432 56.760 -0.328 RESID 96 (Y): CB 44.167 44.167 42.900 1.267 RESID 96 (Y): H 9.149 9.149 8.676 0.473 RESID 97 (S): N 109.503 109.503 115.178 -5.675 RESID 97 (S): HA 4.430 4.430 4.872 -0.442 RESID 97 (S): C 170.684 170.684 172.934 -2.250 RESID 97 (S): CA 59.324 59.324 56.884 2.440 RESID 97 (S): CB 66.341 66.341 64.720 1.621 RESID 97 (S): H 8.921 8.921 9.345 -0.424 RESID 98 (R): HA 5.394 5.394 4.763 0.631 RESID 98 (R): C 175.850 175.850 175.327 0.523 RESID 98 (R): CA 54.176 54.176 53.501 0.675 RESID 98 (R): CB 33.127 33.127 31.532 1.595 RESID 99 (L): HA 4.330 4.330 4.677 -0.347 RESID 99 (L): CA 53.806 53.806 52.736 1.070 RESID 99 (L): CB 40.903 40.903 42.189 -1.286 RESID 100 (P): HA 4.676 4.676 4.327 0.349 RESID 100 (P): C 175.744 175.744 176.504 -0.760 RESID 100 (P): CA 62.289 62.289 62.920 -0.631 RESID 100 (P): CB 32.786 32.786 32.551 0.235 RESID 101 (S): HA 4.126 4.126 4.418 -0.292 RESID 101 (S): C 173.214 173.214 174.291 -1.077 RESID 101 (S): CA 60.265 60.265 59.491 0.774 RESID 101 (S): CB 63.660 63.660 63.862 -0.202 RESID 102 (L): N 121.389 121.389 121.869 -0.480 RESID 102 (L): HA 4.532 4.532 4.552 -0.020 RESID 102 (L): C 175.187 175.187 175.079 0.108 RESID 102 (L): CA 54.686 54.686 54.738 -0.052 RESID 102 (L): CB 44.380 44.380 44.356 0.024 RESID 102 (L): H 7.179 7.179 7.395 -0.216 RESID 103 (I): HA 4.443 4.443 4.471 -0.028 RESID 103 (I): C 175.490 175.490 175.129 0.361 RESID 103 (I): CA 59.909 59.909 61.144 -1.235 RESID 103 (I): CB 39.678 39.678 40.240 -0.562 RESID 104 (S): N 120.807 120.807 121.375 -0.568 RESID 104 (S): HA 4.581 4.581 4.687 -0.106 RESID 104 (S): C 173.234 173.234 173.233 0.001 RESID 104 (S): CA 58.166 58.166 58.298 -0.132 RESID 104 (S): CB 64.341 64.341 63.919 0.422 RESID 104 (S): H 8.471 8.471 8.511 -0.040 RESID 105 (D): N 119.103 119.103 121.733 -2.630 RESID 105 (D): HA 4.649 4.649 4.857 -0.208 RESID 105 (D): C 174.991 174.991 174.855 0.136 RESID 105 (D): CA 53.734 53.734 53.455 0.279 RESID 105 (D): CB 42.477 42.477 43.731 -1.254 RESID 105 (D): H 8.060 8.060 7.890 0.170 RESID 106 (N): N 116.036 116.036 118.811 -2.775 RESID 106 (N): HA 4.735 4.735 4.917 -0.182 RESID 106 (N): C 174.308 174.308 175.441 -1.133 RESID 106 (N): CA 53.780 53.780 52.417 1.363 RESID 106 (N): CB 39.022 39.022 38.931 0.091 RESID 106 (N): H 8.389 8.389 8.523 -0.134 RESID 107 (W): N 119.645 119.645 120.962 -1.317 RESID 107 (W): HA 4.829 4.829 4.821 0.008 RESID 107 (W): C 174.949 174.949 175.438 -0.489 RESID 107 (W): CA 56.192 56.192 56.461 -0.269 RESID 107 (W): CB 32.213 32.213 29.608 2.605 RESID 107 (W): H 7.846 7.846 8.187 -0.341 RESID 108 (K): HA 5.462 5.462 4.802 0.660 RESID 108 (K): C 174.986 174.986 174.982 0.004 RESID 108 (K): CA 56.196 56.196 55.410 0.786 RESID 108 (K): CB 36.215 36.215 35.969 0.246 RESID 109 (F): HA 5.545 5.545 5.321 0.224 RESID 109 (F): C 172.950 172.950 172.533 0.417 RESID 109 (F): CA 56.420 56.420 56.345 0.075 RESID 109 (F): CB 41.891 41.891 42.022 -0.131 RESID 110 (F): N 115.390 115.390 114.260 1.130 RESID 110 (F): HA 6.032 6.032 5.098 0.934 RESID 110 (F): C 173.892 173.892 173.548 0.344 RESID 110 (F): CA 56.232 56.232 55.619 0.613 RESID 110 (F): CB 43.366 43.366 40.865 2.501 RESID 110 (F): H 9.267 9.267 7.666 1.601 RESID 111 (C): N 116.463 116.463 117.617 -1.154 RESID 111 (C): HA 5.061 5.061 4.931 0.130 RESID 111 (C): C 171.900 171.900 173.050 -1.150 RESID 111 (C): CA 53.852 53.852 57.865 -4.013 RESID 111 (C): CB 47.830 47.830 31.215 16.615 RESID 111 (C): H 9.274 9.274 8.908 0.366 RESID 112 (V): HA 5.202 5.202 5.164 0.038 RESID 112 (V): C 175.041 175.041 174.377 0.664 RESID 112 (V): CA 60.443 60.443 60.560 -0.117 RESID 112 (V): CB 36.577 36.577 36.063 0.514 RESID 112 (V): H 9.605 9.605 8.379 1.226 RESID 113 (C): HA 5.760 5.760 5.548 0.212 RESID 113 (C): C 173.601 173.601 173.656 -0.055 RESID 113 (C): CA 52.821 52.821 57.465 -4.644 RESID 113 (C): CB 43.946 43.946 28.977 14.969 RESID 114 (S): N 117.968 117.968 118.874 -0.906 RESID 114 (S): HA 5.093 5.093 5.026 0.067 RESID 114 (S): C 172.267 172.267 172.512 -0.245 RESID 114 (S): CA 56.677 56.677 58.120 -1.443 RESID 114 (S): CB 66.795 66.795 65.686 1.109 RESID 114 (S): H 9.250 9.250 9.339 -0.089 RESID 115 (K): HA 4.106 4.106 4.488 -0.382 RESID 115 (K): C 174.527 174.527 174.200 0.327 RESID 115 (K): CA 55.922 55.922 55.317 0.605 RESID 115 (K): CB 34.009 34.009 36.535 -2.526 RESID 115 (K): H 8.705 8.705 8.428 0.277 RESID 116 (D): HA 4.191 4.191 4.433 -0.242 RESID 116 (D): C 176.002 176.002 176.240 -0.238 RESID 116 (D): CA 56.314 56.314 54.602 1.712 RESID 116 (D): CB 40.447 40.447 41.029 -0.582 RESID 117 (N): N 116.913 116.913 119.158 -2.245 RESID 117 (N): HA 4.439 4.439 4.172 0.267 RESID 117 (N): C 174.246 174.246 173.739 0.507 RESID 117 (N): CA 54.433 54.433 54.533 -0.100 RESID 117 (N): CB 38.182 38.182 38.020 0.161 RESID 117 (N): H 8.752 8.752 8.588 0.164 RESID 118 (E): N 116.615 116.615 118.127 -1.512 RESID 118 (E): HA 4.760 4.760 4.451 0.309 RESID 118 (E): C 177.397 177.397 175.658 1.739 RESID 118 (E): CA 54.309 54.309 55.372 -1.063 RESID 118 (E): CB 31.091 31.091 33.359 -2.268 RESID 118 (E): H 7.819 7.819 8.185 -0.366 RESID 119 (K): HA 4.165 4.165 4.192 -0.027 RESID 119 (K): C 177.626 177.626 176.709 0.917 RESID 119 (K): CA 57.540 57.540 56.932 0.608 RESID 119 (K): CB 32.845 32.845 32.636 0.209 RESID 120 (K): HA 4.305 4.305 4.454 -0.149 RESID 120 (K): C 174.312 174.312 175.128 -0.816 RESID 120 (K): CA 57.106 57.106 54.976 2.130 RESID 120 (K): CB 33.188 33.188 33.650 -0.462 RESID 121 (L): HA 4.559 4.559 4.319 0.240 RESID 121 (L): C 174.893 174.893 175.162 -0.269 RESID 121 (L): CA 52.604 52.604 53.672 -1.068 RESID 121 (L): CB 39.606 39.606 42.892 -3.286 RESID 122 (V): HA 4.361 4.361 4.648 -0.287 RESID 122 (V): C 173.909 173.909 174.332 -0.423 RESID 122 (V): CA 62.028 62.028 61.205 0.823 RESID 122 (V): CB 33.594 33.594 33.680 -0.086 RESID 123 (F): HA 5.175 5.175 4.889 0.286 RESID 123 (F): C 173.230 173.230 173.141 0.089 RESID 123 (F): CA 56.314 56.314 56.020 0.294 RESID 123 (F): CB 40.832 40.832 41.861 -1.029 RESID 124 (T): N 121.688 121.688 123.425 -1.737 RESID 124 (T): HA 4.885 4.885 4.673 0.212 RESID 124 (T): C 170.874 170.874 172.206 -1.332 RESID 124 (T): CA 60.087 60.087 60.050 0.037 RESID 124 (T): CB 70.942 70.942 71.299 -0.357 RESID 124 (T): H 8.493 8.493 8.334 0.159 RESID 125 (V): N 125.781 125.781 121.104 4.677 RESID 125 (V): HA 4.516 4.516 5.096 -0.580 RESID 125 (V): C 173.796 173.796 172.833 0.963 RESID 125 (V): CA 59.792 59.792 58.690 1.103 RESID 125 (V): CB 33.234 33.234 35.857 -2.623 RESID 125 (V): H 8.275 8.275 7.782 0.493 RESID 126 (E): HA 4.889 4.889 4.943 -0.054 RESID 126 (E): C 173.519 173.519 174.473 -0.954 RESID 126 (E): CA 53.966 53.966 53.723 0.243 RESID 126 (E): CB 32.962 32.962 33.734 -0.772 RESID 126 (E): H 8.262 8.262 8.018 0.244 N HA C CA CB H RESID 3 (V): ----- -0.260 0.419 0.768 -0.648 ----- RESID 4 (K): 1.713 -0.005 -1.018 0.821 0.047 0.146 RESID 5 (G): 0.379 ----- 1.548 0.827 ----- -0.075 RESID 6 (C): -5.625 0.280 -2.060 -2.588 21.743 -1.387 RESID 7 (D): ----- -0.311 0.045 -0.200 -0.459 ----- RESID 8 (F): ----- 0.350 -1.778 0.591 0.309 ----- RESID 9 (T): -6.501 0.136 0.026 -1.058 0.202 0.590 RESID 10 (T): 2.802 -0.060 -2.446 -0.648 -3.636 -0.322 RESID 11 (S): -1.575 -0.371 0.143 -1.329 0.062 -0.795 RESID 12 (E): 4.589 0.093 -0.178 -1.121 -0.170 0.062 RESID 13 (S): -2.063 -0.372 2.092 -0.287 -0.756 -0.296 RESID 14 (T): 2.898 -0.113 -0.499 -0.041 0.278 0.189 RESID 15 (I): 5.552 -0.301 1.770 1.690 2.326 0.119 RESID 16 (F): -2.600 -0.039 0.929 0.797 0.736 0.188 RESID 17 (S): -2.465 -0.417 -0.294 0.305 -0.511 0.052 RESID 18 (K): 3.286 0.176 -0.963 0.979 -0.497 0.691 RESID 19 (G): 4.110 ----- -0.012 -0.422 ----- 0.150 RESID 20 (Y): 2.335 -0.227 -1.297 0.565 0.233 -0.764 RESID 21 (S): 0.667 -0.207 -0.265 0.813 0.210 0.356 RESID 22 (I): 0.557 0.330 0.751 -1.374 0.069 -0.080 RESID 23 (N): ----- 0.071 -0.985 -0.518 0.410 ----- RESID 24 (E): -0.595 0.150 -0.689 -0.801 0.724 0.030 RESID 25 (I): ----- 0.050 -0.408 -0.437 0.081 ----- RESID 26 (S): -1.757 0.277 -0.327 -1.771 0.395 -0.464 RESID 27 (N): 0.074 0.302 1.040 0.468 1.923 0.383 RESID 28 (K): 0.967 -0.115 0.475 -0.415 1.058 -0.133 RESID 29 (S): ----- 0.184 0.182 -0.104 0.347 ----- RESID 30 (S): -2.405 0.055 0.583 -1.258 -0.010 -0.228 RESID 31 (N): -1.610 -0.194 0.381 0.097 0.508 -0.218 RESID 32 (N): 0.371 -0.113 -1.377 -0.569 -0.133 0.181 RESID 33 (Q): 0.572 0.388 -0.932 -2.397 1.105 -0.148 RESID 34 (Q): ----- 0.321 0.080 -1.608 1.290 -0.358 RESID 35 (D): ----- -0.464 0.784 1.279 -0.893 0.487 RESID 36 (I): -2.887 -0.248 -0.497 1.403 -0.815 0.357 RESID 37 (V): ----- -0.385 -0.750 0.722 -1.258 ----- RESID 38 (C): ----- 0.011 -2.471 -3.075 23.318 ----- RESID 39 (T): 0.742 -0.139 0.687 -0.931 0.241 -0.381 RESID 40 (V): 2.916 -0.341 -0.400 0.834 -0.858 0.659 RESID 41 (K): ----- 0.147 -0.408 -0.985 -1.553 ----- RESID 42 (A): ----- -0.304 -0.218 0.500 0.671 ----- RESID 43 (H): ----- -0.001 -2.173 -1.652 -2.151 0.215 RESID 44 (A): ----- -0.021 0.130 -0.478 0.046 0.460 RESID 45 (N): 0.697 -0.439 -0.114 2.180 -0.681 -1.025 RESID 46 (D): 0.417 -0.155 -0.318 1.292 0.260 -0.302 RESID 47 (L): 1.829 0.573 -1.085 -0.289 1.069 -0.325 RESID 48 (I): ----- 0.587 0.549 0.079 2.469 ----- RESID 49 (G): -7.874 ----- -2.317 2.133 ----- -0.608 RESID 50 (F): -1.725 0.227 -0.156 -0.856 0.197 0.002 RESID 51 (K): -1.274 0.282 1.724 -0.711 0.645 -0.065 RESID 52 (C): ----- -0.105 ----- -4.639 11.337 ----- RESID 53 (P): ----- -0.027 0.476 -0.439 -0.990 ----- RESID 54 (S): ----- -0.176 -0.539 1.028 0.246 ----- RESID 55 (N): -2.032 -0.139 -0.053 0.253 -1.942 0.354 RESID 56 (Y): 0.712 0.066 1.035 -0.733 -2.473 -0.112 RESID 57 (S): 1.775 0.024 -0.228 1.087 0.561 0.965 RESID 58 (V): 2.568 0.412 -0.219 0.282 0.686 -0.310 RESID 59 (E): ----- -0.219 ----- -0.369 -0.124 ----- RESID 60 (P): ----- 0.022 0.313 -0.382 1.572 ----- RESID 61 (H): ----- -0.348 -0.422 1.214 -2.538 ----- RESID 62 (D): ----- 0.395 ----- -1.821 -0.752 ----- RESID 63 (C): 2.308 -0.549 -3.447 -0.509 12.961 -1.799 RESID 64 (F): -1.486 -0.201 -0.021 0.193 3.354 0.038 RESID 65 (V): 0.459 0.238 0.776 1.345 -0.827 1.235 RESID 66 (S): 1.858 0.397 1.177 -0.324 1.575 0.157 RESID 67 (A): -12.061 -0.304 0.802 0.459 2.829 1.025 RESID 68 (F): -0.275 -0.296 0.102 0.629 -1.185 -0.148 RESID 69 (N): -1.207 0.257 -0.492 -1.027 0.052 -0.100 RESID 70 (L): -2.965 -0.062 0.576 0.053 -0.190 -0.332 RESID 71 (S): 0.268 0.075 -0.426 0.091 0.353 0.115 RESID 72 (G): 1.352 ----- 0.085 0.079 ----- 0.793 RESID 73 (K): 0.858 -0.023 0.046 0.340 0.064 -0.106 RESID 74 (N): ----- 0.126 -0.173 0.358 0.759 ----- RESID 75 (E): -0.263 0.032 0.057 0.291 -0.615 -0.037 RESID 76 (N): 3.423 -0.385 0.539 1.159 -0.362 -0.072 RESID 77 (L): 2.029 -0.471 0.746 1.482 -0.725 0.513 RESID 78 (E): ----- -0.120 -0.725 0.726 1.188 ----- RESID 79 (N): -1.236 0.123 -0.545 -0.485 1.143 0.053 RESID 80 (K): -0.536 0.114 -0.402 0.421 0.687 0.435 RESID 81 (L): ----- -0.194 -0.153 0.673 -1.016 ----- RESID 82 (K): ----- -0.044 -0.126 0.249 -0.961 ----- RESID 83 (L): -4.862 0.127 -0.423 0.079 -0.334 -0.316 RESID 84 (T): -3.462 0.228 -0.998 -0.617 -0.185 0.329 RESID 85 (N): 0.002 -0.219 -0.774 0.351 1.865 0.094 RESID 86 (I): ----- 0.125 1.217 1.257 -0.122 ----- RESID 87 (I): 2.672 -0.256 0.094 0.120 2.549 0.679 RESID 88 (M): ----- -0.699 -0.833 -1.686 -1.081 ----- RESID 89 (D): ----- -0.210 0.947 -0.752 -1.187 ----- RESID 90 (H): ----- 0.051 -1.321 -0.958 -1.966 ----- RESID 91 (Y): ----- 0.209 2.092 -0.557 -0.474 ----- RESID 92 (N): 0.504 0.284 0.255 -0.178 1.052 -0.793 RESID 93 (N): 9.924 0.449 -0.574 -1.762 0.804 0.020 RESID 94 (T): -2.236 0.085 -0.813 1.214 0.331 0.244 RESID 95 (F): 1.214 0.013 0.234 -0.252 0.089 0.347 RESID 96 (Y): -4.360 0.762 1.190 -0.328 1.267 0.473 RESID 97 (S): -5.675 -0.442 -2.250 2.440 1.621 -0.424 RESID 98 (R): ----- 0.631 0.523 0.675 1.595 ----- RESID 99 (L): ----- -0.347 ----- 1.070 -1.286 ----- RESID 100 (P): ----- 0.349 -0.760 -0.631 0.235 ----- RESID 101 (S): ----- -0.292 -1.077 0.774 -0.202 ----- RESID 102 (L): -0.480 -0.020 0.108 -0.052 0.024 -0.216 RESID 103 (I): ----- -0.028 0.361 -1.235 -0.562 ----- RESID 104 (S): -0.568 -0.106 0.001 -0.132 0.422 -0.040 RESID 105 (D): -2.630 -0.208 0.136 0.279 -1.254 0.170 RESID 106 (N): -2.775 -0.182 -1.133 1.363 0.091 -0.134 RESID 107 (W): -1.317 0.008 -0.489 -0.269 2.605 -0.341 RESID 108 (K): ----- 0.660 0.004 0.786 0.246 ----- RESID 109 (F): ----- 0.224 0.417 0.075 -0.131 ----- RESID 110 (F): 1.130 0.934 0.344 0.613 2.501 1.601 RESID 111 (C): -1.154 0.130 -1.150 -4.013 16.615 0.366 RESID 112 (V): ----- 0.038 0.664 -0.117 0.514 1.226 RESID 113 (C): ----- 0.212 -0.055 -4.644 14.969 ----- RESID 114 (S): -0.906 0.067 -0.245 -1.443 1.109 -0.089 RESID 115 (K): ----- -0.382 0.327 0.605 -2.526 0.277 RESID 116 (D): ----- -0.242 -0.238 1.712 -0.582 ----- RESID 117 (N): -2.245 0.267 0.507 -0.100 0.161 0.164 RESID 118 (E): -1.512 0.309 1.739 -1.063 -2.268 -0.366 RESID 119 (K): ----- -0.027 0.917 0.608 0.209 ----- RESID 120 (K): ----- -0.149 -0.816 2.130 -0.462 ----- RESID 121 (L): ----- 0.240 -0.269 -1.068 -3.286 ----- RESID 122 (V): ----- -0.287 -0.423 0.823 -0.086 ----- RESID 123 (F): ----- 0.286 0.089 0.294 -1.029 ----- RESID 124 (T): -1.737 0.212 -1.332 0.037 -0.357 0.159 RESID 125 (V): 4.677 -0.580 0.963 1.103 -2.623 0.493 RESID 126 (E): ----- -0.054 -0.954 0.243 -0.772 0.244 DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 76 Average Difference: 0.312 +/- 3.154 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 129 Average Difference: -0.007 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 121 Average Difference: 0.139 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 125 Average Difference: 0.084 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 4.056 ppm Count: 121 Average Difference: -0.830 +/- 3.987 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 83 Average Difference: -0.050 +/- 0.528 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.451 -0.282 RESID 2 (K): C 176.160 176.160 176.271 -0.111 RESID 2 (K): CA 55.965 55.965 55.247 0.718 RESID 2 (K): CB 33.265 33.265 33.230 0.035 RESID 3 (V): HA 3.913 3.913 4.214 -0.301 RESID 3 (V): C 175.820 175.820 175.677 0.143 RESID 3 (V): CA 62.488 62.488 60.974 1.514 RESID 3 (V): CB 32.780 32.780 33.099 -0.319 RESID 4 (K): N 129.029 129.029 126.959 2.070 RESID 4 (K): HA 4.507 4.507 4.541 -0.034 RESID 4 (K): C 174.923 174.923 176.693 -1.770 RESID 4 (K): CA 57.303 57.303 56.036 1.267 RESID 4 (K): CB 32.251 32.251 31.816 0.435 RESID 4 (K): H 8.507 8.507 8.362 0.145 RESID 5 (G): N 110.242 110.242 109.733 0.509 RESID 5 (G): C 173.333 173.333 171.659 1.674 RESID 5 (G): CA 46.264 46.264 45.436 0.828 RESID 5 (G): H 8.138 8.138 8.337 -0.199 RESID 6 (C): N 114.306 114.306 119.883 -5.577 RESID 6 (C): HA 5.251 5.251 5.109 0.142 RESID 6 (C): C 170.891 170.891 173.032 -2.141 RESID 6 (C): CA 54.850 54.850 57.395 -2.545 RESID 6 (C): CB 51.150 51.150 29.700 21.450 RESID 6 (C): H 6.750 6.750 8.071 -1.321 RESID 7 (D): HA 4.748 4.748 5.129 -0.381 RESID 7 (D): C 175.607 175.607 175.738 -0.131 RESID 7 (D): CA 52.238 52.238 52.524 -0.286 RESID 7 (D): CB 41.617 41.617 41.972 -0.355 RESID 8 (F): HA 4.877 4.877 4.520 0.357 RESID 8 (F): C 173.972 173.972 175.811 -1.839 RESID 8 (F): CA 59.455 59.455 59.204 0.251 RESID 8 (F): CB 39.219 39.219 38.946 0.273 RESID 9 (T): N 105.421 105.421 112.286 -6.865 RESID 9 (T): HA 4.611 4.611 4.465 0.146 RESID 9 (T): C 174.505 174.505 174.761 -0.256 RESID 9 (T): CA 61.988 61.988 62.971 -0.983 RESID 9 (T): CB 70.385 70.385 70.227 0.158 RESID 9 (T): H 8.996 8.996 8.610 0.386 RESID 10 (T): N 118.757 118.757 115.839 2.918 RESID 10 (T): HA 4.526 4.526 4.675 -0.149 RESID 10 (T): C 171.202 171.202 173.530 -2.328 RESID 10 (T): CA 60.774 60.774 61.158 -0.384 RESID 10 (T): CB 68.040 68.040 72.071 -4.031 RESID 10 (T): H 7.199 7.199 7.573 -0.374 RESID 11 (S): N 117.117 117.117 117.980 -0.863 RESID 11 (S): HA 3.907 3.907 4.258 -0.351 RESID 11 (S): C 174.988 174.988 174.846 0.142 RESID 11 (S): CA 59.563 59.563 60.158 -0.595 RESID 11 (S): CB 63.599 63.599 63.426 0.173 RESID 11 (S): H 7.997 7.997 8.713 -0.716 RESID 12 (E): N 125.013 125.013 120.084 4.929 RESID 12 (E): HA 4.565 4.565 4.462 0.103 RESID 12 (E): C 175.108 175.108 175.601 -0.493 RESID 12 (E): CA 54.259 54.259 54.992 -0.734 RESID 12 (E): CB 28.928 28.928 28.945 -0.017 RESID 12 (E): H 8.375 8.375 8.188 0.187 RESID 13 (S): N 114.959 114.959 116.607 -1.648 RESID 13 (S): HA 4.130 4.130 4.474 -0.344 RESID 13 (S): C 176.833 176.833 174.864 1.969 RESID 13 (S): CA 58.707 58.707 58.647 0.060 RESID 13 (S): CB 63.598 63.598 64.813 -1.215 RESID 13 (S): H 7.879 7.879 8.049 -0.170 RESID 14 (T): N 117.688 117.688 114.649 3.039 RESID 14 (T): HA 4.348 4.348 4.470 -0.122 RESID 14 (T): C 174.550 174.550 175.090 -0.540 RESID 14 (T): CA 62.435 62.435 62.851 -0.416 RESID 14 (T): CB 69.114 69.114 68.657 0.457 RESID 14 (T): H 8.978 8.978 8.896 0.082 RESID 15 (I): N 118.851 118.851 114.244 4.607 RESID 15 (I): HA 4.038 4.038 4.276 -0.238 RESID 15 (I): C 175.389 175.389 173.726 1.663 RESID 15 (I): CA 62.700 62.700 60.855 1.845 RESID 15 (I): CB 41.447 41.447 39.375 2.072 RESID 15 (I): H 7.947 7.947 7.777 0.170 RESID 16 (F): N 116.409 116.409 119.099 -2.690 RESID 16 (F): HA 5.518 5.518 5.616 -0.098 RESID 16 (F): C 176.700 176.700 177.311 -0.611 RESID 16 (F): CA 57.462 57.462 55.888 1.574 RESID 16 (F): CB 42.712 42.712 41.856 0.856 RESID 16 (F): H 7.792 7.792 7.627 0.165 RESID 17 (S): N 114.126 114.126 117.697 -3.571 RESID 17 (S): HA 3.984 3.984 4.353 -0.369 RESID 17 (S): C 174.203 174.203 174.979 -0.776 RESID 17 (S): CA 61.176 61.176 60.700 0.476 RESID 17 (S): CB 63.438 63.438 63.713 -0.275 RESID 17 (S): H 8.666 8.666 8.607 0.059 RESID 18 (K): N 122.828 122.828 120.988 1.840 RESID 18 (K): HA 4.758 4.758 4.498 0.260 RESID 18 (K): C 174.029 174.029 174.902 -0.873 RESID 18 (K): CA 55.661 55.661 55.631 0.030 RESID 18 (K): CB 35.049 35.049 36.238 -1.189 RESID 18 (K): H 8.031 8.031 7.309 0.722 RESID 19 (G): N 112.051 112.051 108.479 3.572 RESID 19 (G): C 172.307 172.307 172.478 -0.171 RESID 19 (G): CA 44.946 44.946 45.337 -0.391 RESID 19 (G): H 8.092 8.092 7.785 0.307 RESID 20 (Y): N 120.060 120.060 118.829 1.231 RESID 20 (Y): HA 4.570 4.570 4.600 -0.030 RESID 20 (Y): C 173.557 173.557 174.289 -0.732 RESID 20 (Y): CA 57.512 57.512 57.057 0.455 RESID 20 (Y): CB 43.091 43.091 43.093 -0.002 RESID 20 (Y): H 7.968 7.968 8.840 -0.872 RESID 21 (S): N 115.201 115.201 114.858 0.343 RESID 21 (S): HA 4.562 4.562 4.701 -0.139 RESID 21 (S): C 176.172 176.172 176.362 -0.190 RESID 21 (S): CA 56.537 56.537 55.918 0.619 RESID 21 (S): CB 65.257 65.257 64.749 0.508 RESID 21 (S): H 8.761 8.761 8.484 0.277 RESID 22 (I): N 122.867 122.867 121.892 0.975 RESID 22 (I): HA 4.159 4.159 3.832 0.327 RESID 22 (I): C 177.561 177.561 177.143 0.418 RESID 22 (I): CA 62.713 62.713 63.843 -1.129 RESID 22 (I): CB 37.855 37.855 37.803 0.052 RESID 22 (I): H 8.646 8.646 8.627 0.019 RESID 23 (N): HA 4.545 4.545 4.454 0.091 RESID 23 (N): C 176.647 176.647 177.778 -1.131 RESID 23 (N): CA 55.506 55.506 56.038 -0.532 RESID 23 (N): CB 38.453 38.453 38.345 0.108 RESID 24 (E): N 118.601 118.601 119.342 -0.741 RESID 24 (E): HA 4.286 4.286 4.124 0.162 RESID 24 (E): C 177.998 177.998 178.366 -0.368 RESID 24 (E): CA 58.306 58.306 59.240 -0.934 RESID 24 (E): CB 30.658 30.658 29.408 1.250 RESID 24 (E): H 7.837 7.837 7.629 0.208 RESID 25 (I): HA 4.173 4.173 4.025 0.148 RESID 25 (I): C 176.641 176.641 177.187 -0.546 RESID 25 (I): CA 62.612 62.612 63.175 -0.563 RESID 25 (I): CB 38.360 38.360 38.277 0.083 RESID 26 (S): N 116.293 116.293 117.328 -1.035 RESID 26 (S): HA 4.663 4.663 4.298 0.365 RESID 26 (S): C 174.462 174.462 174.867 -0.405 RESID 26 (S): CA 58.392 58.392 59.639 -1.248 RESID 26 (S): CB 64.380 64.380 64.130 0.250 RESID 26 (S): H 7.813 7.813 7.730 0.083 RESID 27 (N): N 121.919 121.919 122.864 -0.945 RESID 27 (N): HA 4.721 4.721 4.405 0.316 RESID 27 (N): C 175.869 175.869 176.280 -0.411 RESID 27 (N): CA 54.010 54.010 54.136 -0.126 RESID 27 (N): CB 38.640 38.640 37.186 1.454 RESID 27 (N): H 8.521 8.521 8.597 -0.076 RESID 28 (K): N 121.697 121.697 122.127 -0.430 RESID 28 (K): HA 4.360 4.360 4.179 0.181 RESID 28 (K): C 176.952 176.952 175.997 0.955 RESID 28 (K): CA 56.967 56.967 57.516 -0.549 RESID 28 (K): CB 32.730 32.730 30.817 1.913 RESID 28 (K): H 8.367 8.367 8.576 -0.209 RESID 29 (S): HA 4.498 4.498 4.423 0.075 RESID 29 (S): C 174.741 174.741 174.794 -0.053 RESID 29 (S): CA 58.557 58.557 59.186 -0.629 RESID 29 (S): CB 63.945 63.945 64.463 -0.518 RESID 30 (S): N 116.470 116.470 118.940 -2.470 RESID 30 (S): HA 4.429 4.429 4.394 0.035 RESID 30 (S): C 174.467 174.467 175.785 -1.318 RESID 30 (S): CA 58.616 58.616 58.639 -0.023 RESID 30 (S): CB 63.834 63.834 63.149 0.685 RESID 30 (S): H 8.140 8.140 8.219 -0.079 RESID 31 (N): N 119.457 119.457 126.188 -6.731 RESID 31 (N): HA 4.697 4.697 4.406 0.291 RESID 31 (N): C 174.930 174.930 177.207 -2.277 RESID 31 (N): CA 53.583 53.583 55.760 -2.176 RESID 31 (N): CB 38.733 38.733 38.234 0.499 RESID 31 (N): H 8.354 8.354 8.792 -0.438 RESID 32 (N): N 118.038 118.038 117.697 0.341 RESID 32 (N): HA 4.698 4.698 4.449 0.249 RESID 32 (N): C 174.979 174.979 176.940 -1.961 RESID 32 (N): CA 53.580 53.580 55.070 -1.490 RESID 32 (N): CB 38.810 38.810 37.860 0.950 RESID 32 (N): H 8.218 8.218 8.683 -0.465 RESID 33 (Q): N 119.603 119.603 118.736 0.867 RESID 33 (Q): HA 4.353 4.353 3.931 0.422 RESID 33 (Q): C 175.735 175.735 176.893 -1.158 RESID 33 (Q): CA 55.883 55.883 58.314 -2.431 RESID 33 (Q): CB 29.131 29.131 28.092 1.039 RESID 33 (Q): H 8.337 8.337 7.644 0.693 RESID 34 (Q): HA 4.278 4.278 3.964 0.314 RESID 34 (Q): C 175.170 175.170 175.913 -0.743 RESID 34 (Q): CA 56.102 56.102 57.932 -1.830 RESID 34 (Q): CB 29.870 29.870 28.642 1.228 RESID 34 (Q): H 8.087 8.087 7.635 0.452 RESID 35 (D): HA 4.720 4.720 5.077 -0.357 RESID 35 (D): C 175.810 175.810 174.787 1.023 RESID 35 (D): CA 54.292 54.292 53.284 1.008 RESID 35 (D): CB 41.462 41.462 42.328 -0.866 RESID 35 (D): H 8.033 8.033 7.612 0.421 RESID 36 (I): N 122.378 122.378 125.557 -3.179 RESID 36 (I): HA 4.064 4.064 4.256 -0.192 RESID 36 (I): C 173.823 173.823 174.243 -0.420 RESID 36 (I): CA 60.506 60.506 58.944 1.562 RESID 36 (I): CB 37.712 37.712 38.027 -0.315 RESID 36 (I): H 8.421 8.421 8.258 0.163 RESID 37 (V): HA 4.507 4.507 4.825 -0.318 RESID 37 (V): C 174.956 174.956 175.738 -0.782 RESID 37 (V): CA 61.535 61.535 60.660 0.875 RESID 37 (V): CB 32.932 32.932 33.624 -0.692 RESID 38 (C): HA 4.781 4.781 4.732 0.049 RESID 38 (C): C 172.106 172.106 174.648 -2.542 RESID 38 (C): CA 55.218 55.218 58.395 -3.177 RESID 38 (C): CB 49.957 49.957 26.583 23.374 RESID 39 (T): N 123.385 123.385 123.369 0.016 RESID 39 (T): HA 4.998 4.998 4.883 0.115 RESID 39 (T): C 174.687 174.687 173.710 0.977 RESID 39 (T): CA 61.514 61.514 62.316 -0.802 RESID 39 (T): CB 69.880 69.880 69.553 0.327 RESID 39 (T): H 8.229 8.229 8.563 -0.334 RESID 40 (V): N 125.782 125.782 122.933 2.849 RESID 40 (V): HA 4.280 4.280 4.473 -0.193 RESID 40 (V): C 173.622 173.622 173.973 -0.351 RESID 40 (V): CA 60.407 60.407 59.563 0.844 RESID 40 (V): CB 34.800 34.800 34.681 0.119 RESID 40 (V): H 8.892 8.892 8.079 0.813 RESID 41 (K): HA 4.905 4.905 4.255 0.650 RESID 41 (K): C 175.624 175.624 175.820 -0.196 RESID 41 (K): CA 54.247 54.247 56.172 -1.925 RESID 41 (K): CB 31.902 31.902 32.764 -0.862 RESID 42 (A): HA 4.307 4.307 4.618 -0.311 RESID 42 (A): C 175.028 175.028 175.293 -0.265 RESID 42 (A): CA 51.544 51.544 51.029 0.515 RESID 42 (A): CB 22.233 22.233 21.520 0.713 RESID 43 (H): HA 4.779 4.779 4.800 -0.021 RESID 43 (H): C 172.767 172.767 174.541 -1.774 RESID 43 (H): CA 53.601 53.601 55.612 -2.011 RESID 43 (H): CB 31.299 31.299 33.910 -2.611 RESID 43 (H): H 8.722 8.722 8.682 0.040 RESID 44 (A): HA 4.040 4.040 4.166 -0.126 RESID 44 (A): C 178.087 178.087 178.364 -0.277 RESID 44 (A): CA 53.862 53.862 54.360 -0.498 RESID 44 (A): CB 19.024 19.024 19.155 -0.131 RESID 44 (A): H 8.468 8.468 8.234 0.234 RESID 45 (N): N 113.483 113.483 114.088 -0.605 RESID 45 (N): HA 4.342 4.342 4.883 -0.541 RESID 45 (N): C 174.441 174.441 175.179 -0.738 RESID 45 (N): CA 55.328 55.328 53.631 1.697 RESID 45 (N): CB 38.679 38.679 39.686 -1.007 RESID 45 (N): H 7.356 7.356 8.324 -0.968 RESID 46 (D): N 120.941 120.941 120.739 0.202 RESID 46 (D): HA 4.591 4.591 4.787 -0.196 RESID 46 (D): C 175.724 175.724 175.916 -0.192 RESID 46 (D): CA 56.169 56.169 54.467 1.702 RESID 46 (D): CB 41.519 41.519 41.514 0.005 RESID 46 (D): H 7.959 7.959 8.040 -0.081 RESID 47 (L): N 123.735 123.735 121.573 2.162 RESID 47 (L): HA 4.976 4.976 4.465 0.511 RESID 47 (L): C 175.735 175.735 176.821 -1.086 RESID 47 (L): CA 54.691 54.691 54.842 -0.151 RESID 47 (L): CB 43.566 43.566 42.914 0.652 RESID 47 (L): H 8.156 8.156 8.561 -0.405 RESID 48 (I): HA 6.271 6.271 5.711 0.560 RESID 48 (I): C 175.979 175.979 175.496 0.483 RESID 48 (I): CA 58.953 58.953 58.954 -0.001 RESID 48 (I): CB 44.138 44.138 41.200 2.938 RESID 49 (G): N 102.726 102.726 111.096 -8.370 RESID 49 (G): C 169.506 169.506 171.790 -2.284 RESID 49 (G): CA 48.190 48.190 45.961 2.229 RESID 49 (G): H 7.900 7.900 8.529 -0.629 RESID 50 (F): N 111.884 111.884 113.230 -1.346 RESID 50 (F): HA 3.913 3.913 3.472 0.441 RESID 50 (F): C 171.823 171.823 171.906 -0.083 RESID 50 (F): CA 55.727 55.727 56.703 -0.976 RESID 50 (F): CB 41.029 41.029 39.783 1.246 RESID 50 (F): H 8.248 8.248 7.689 0.559 RESID 51 (K): N 117.924 117.924 119.164 -1.240 RESID 51 (K): HA 5.384 5.384 5.327 0.057 RESID 51 (K): C 176.140 176.140 174.503 1.637 RESID 51 (K): CA 54.421 54.421 55.094 -0.673 RESID 51 (K): CB 37.920 37.920 37.331 0.589 RESID 51 (K): H 7.857 7.857 7.996 -0.139 RESID 52 (C): HA 5.021 5.021 5.108 -0.087 RESID 52 (C): CA 52.191 52.191 56.829 -4.638 RESID 52 (C): CB 41.187 41.187 30.253 10.934 RESID 53 (P): HA 4.377 4.377 4.395 -0.018 RESID 53 (P): C 177.624 177.624 177.464 0.160 RESID 53 (P): CA 62.570 62.570 62.980 -0.410 RESID 53 (P): CB 31.256 31.256 32.406 -1.150 RESID 54 (S): HA 4.106 4.106 4.227 -0.121 RESID 54 (S): C 174.271 174.271 174.746 -0.475 RESID 54 (S): CA 61.221 61.221 60.449 0.772 RESID 54 (S): CB 63.243 63.243 63.017 0.226 RESID 55 (N): N 115.116 115.116 116.985 -1.869 RESID 55 (N): HA 4.673 4.673 4.762 -0.089 RESID 55 (N): C 174.556 174.556 174.661 -0.105 RESID 55 (N): CA 53.864 53.864 53.439 0.425 RESID 55 (N): CB 36.924 36.924 38.814 -1.890 RESID 55 (N): H 8.712 8.712 8.367 0.345 RESID 56 (Y): N 120.489 120.489 119.778 0.711 RESID 56 (Y): HA 4.692 4.692 4.652 0.040 RESID 56 (Y): C 176.019 176.019 175.078 0.941 RESID 56 (Y): CA 57.469 57.469 57.901 -0.432 RESID 56 (Y): CB 38.698 38.698 41.672 -2.974 RESID 56 (Y): H 7.637 7.637 7.735 -0.098 RESID 57 (S): N 117.381 117.381 115.359 2.022 RESID 57 (S): HA 4.915 4.915 4.829 0.086 RESID 57 (S): C 173.649 173.649 174.135 -0.486 RESID 57 (S): CA 57.586 57.586 56.747 0.839 RESID 57 (S): CB 64.766 64.766 64.105 0.661 RESID 57 (S): H 9.323 9.323 8.325 0.998 RESID 58 (V): N 125.696 125.696 121.804 3.892 RESID 58 (V): HA 4.812 4.812 4.532 0.280 RESID 58 (V): C 174.911 174.911 175.262 -0.351 RESID 58 (V): CA 61.889 61.889 61.381 0.508 RESID 58 (V): CB 33.185 33.185 32.420 0.765 RESID 58 (V): H 8.474 8.474 8.718 -0.244 RESID 59 (E): HA 4.660 4.660 4.870 -0.210 RESID 59 (E): CA 52.599 52.599 52.510 0.089 RESID 59 (E): CB 32.910 32.910 32.425 0.485 RESID 60 (P): HA 4.700 4.700 4.738 -0.038 RESID 60 (P): C 176.708 176.708 176.592 0.116 RESID 60 (P): CA 62.731 62.731 63.118 -0.388 RESID 60 (P): CB 34.006 34.006 31.923 2.083 RESID 61 (H): HA 4.363 4.363 4.470 -0.107 RESID 61 (H): C 174.320 174.320 174.710 -0.390 RESID 61 (H): CA 58.473 58.473 58.109 0.364 RESID 61 (H): CB 28.515 28.515 31.199 -2.684 RESID 62 (D): HA 5.043 5.043 4.715 0.328 RESID 62 (D): CA 51.338 51.338 53.129 -1.791 RESID 62 (D): CB 38.510 38.510 39.497 -0.987 RESID 63 (C): N 120.346 120.346 118.011 2.335 RESID 63 (C): HA 4.223 4.223 4.691 -0.468 RESID 63 (C): C 171.976 171.976 175.492 -3.516 RESID 63 (C): CA 59.504 59.504 60.437 -0.932 RESID 63 (C): CB 41.081 41.081 27.834 13.247 RESID 63 (C): H 6.446 6.446 8.247 -1.801 RESID 64 (F): N 116.155 116.155 117.182 -1.027 RESID 64 (F): HA 4.220 4.220 4.499 -0.279 RESID 64 (F): C 177.110 177.110 176.935 0.175 RESID 64 (F): CA 59.591 59.591 59.426 0.165 RESID 64 (F): CB 41.149 41.149 38.003 3.146 RESID 64 (F): H 7.697 7.697 7.553 0.144 RESID 65 (V): N 119.794 119.794 118.823 0.971 RESID 65 (V): HA 3.965 3.965 3.732 0.233 RESID 65 (V): C 176.948 176.948 176.161 0.787 RESID 65 (V): CA 66.963 66.963 65.571 1.392 RESID 65 (V): CB 31.084 31.084 31.750 -0.666 RESID 65 (V): H 8.449 8.449 7.380 1.069 RESID 66 (S): N 113.648 113.648 112.504 1.144 RESID 66 (S): HA 5.041 5.041 4.503 0.538 RESID 66 (S): C 173.905 173.905 172.494 1.411 RESID 66 (S): CA 56.701 56.701 56.564 0.137 RESID 66 (S): CB 65.738 65.738 63.779 1.959 RESID 66 (S): H 7.706 7.706 7.666 0.040 RESID 67 (A): N 115.370 115.370 126.429 -11.059 RESID 67 (A): HA 4.044 4.044 4.268 -0.224 RESID 67 (A): C 175.316 175.316 174.553 0.763 RESID 67 (A): CA 52.122 52.122 51.663 0.459 RESID 67 (A): CB 23.827 23.827 20.535 3.292 RESID 67 (A): H 9.280 9.280 7.563 1.717 RESID 68 (F): N 116.820 116.820 117.547 -0.727 RESID 68 (F): HA 4.999 4.999 5.149 -0.150 RESID 68 (F): C 176.533 176.533 176.499 0.034 RESID 68 (F): CA 57.538 57.538 56.928 0.610 RESID 68 (F): CB 38.964 38.964 39.487 -0.523 RESID 68 (F): H 8.520 8.520 8.547 -0.027 RESID 69 (N): N 118.203 118.203 121.079 -2.876 RESID 69 (N): HA 5.042 5.042 4.770 0.272 RESID 69 (N): C 176.820 176.820 177.416 -0.596 RESID 69 (N): CA 51.036 51.036 52.571 -1.535 RESID 69 (N): CB 39.494 39.494 39.299 0.195 RESID 69 (N): H 8.498 8.498 8.739 -0.241 RESID 70 (L): N 118.189 118.189 120.178 -1.989 RESID 70 (L): HA 4.279 4.279 4.376 -0.097 RESID 70 (L): C 178.484 178.484 177.690 0.794 RESID 70 (L): CA 57.764 57.764 57.761 0.003 RESID 70 (L): CB 41.638 41.638 41.587 0.051 RESID 70 (L): H 8.514 8.514 8.869 -0.355 RESID 71 (S): N 113.939 113.939 112.601 1.338 RESID 71 (S): HA 4.572 4.572 4.445 0.127 RESID 71 (S): C 174.682 174.682 175.606 -0.924 RESID 71 (S): CA 58.758 58.758 58.663 0.095 RESID 71 (S): CB 63.762 63.762 63.399 0.363 RESID 71 (S): H 8.049 8.049 7.859 0.190 RESID 72 (G): N 109.936 109.936 111.302 -1.366 RESID 72 (G): C 173.549 173.549 173.617 -0.068 RESID 72 (G): CA 45.638 45.638 45.340 0.298 RESID 72 (G): H 8.641 8.641 8.234 0.407 RESID 73 (K): N 119.884 119.884 120.564 -0.680 RESID 73 (K): HA 4.553 4.553 4.512 0.041 RESID 73 (K): C 175.750 175.750 175.370 0.380 RESID 73 (K): CA 54.658 54.658 54.967 -0.309 RESID 73 (K): CB 33.741 33.741 34.178 -0.437 RESID 73 (K): H 7.738 7.738 7.528 0.210 RESID 74 (N): HA 4.520 4.520 4.712 -0.192 RESID 74 (N): C 174.680 174.680 174.921 -0.241 RESID 74 (N): CA 54.232 54.232 53.658 0.574 RESID 74 (N): CB 39.327 39.327 38.861 0.466 RESID 75 (E): N 124.834 124.834 126.319 -1.485 RESID 75 (E): HA 4.598 4.598 4.455 0.143 RESID 75 (E): C 174.547 174.547 174.992 -0.445 RESID 75 (E): CA 54.887 54.887 55.128 -0.241 RESID 75 (E): CB 32.908 32.908 32.237 0.671 RESID 75 (E): H 8.835 8.835 8.591 0.244 RESID 76 (N): N 121.549 121.549 123.756 -2.207 RESID 76 (N): HA 4.675 4.675 4.880 -0.205 RESID 76 (N): C 175.670 175.670 175.590 0.080 RESID 76 (N): CA 54.120 54.120 54.023 0.097 RESID 76 (N): CB 39.042 39.042 38.750 0.292 RESID 76 (N): H 8.580 8.580 8.752 -0.172 RESID 77 (L): N 125.808 125.808 124.033 1.775 RESID 77 (L): HA 4.107 4.107 4.538 -0.431 RESID 77 (L): C 178.104 178.104 176.831 1.273 RESID 77 (L): CA 55.991 55.991 54.471 1.520 RESID 77 (L): CB 42.384 42.384 42.570 -0.186 RESID 77 (L): H 8.610 8.610 8.462 0.148 RESID 78 (E): HA 4.016 4.016 4.339 -0.323 RESID 78 (E): C 176.833 176.833 177.276 -0.443 RESID 78 (E): CA 59.650 59.650 58.322 1.328 RESID 78 (E): CB 29.684 29.684 28.565 1.119 RESID 79 (N): N 114.719 114.719 116.420 -1.701 RESID 79 (N): HA 4.564 4.564 4.480 0.084 RESID 79 (N): C 175.510 175.510 175.938 -0.428 RESID 79 (N): CA 54.392 54.392 55.105 -0.713 RESID 79 (N): CB 38.718 38.718 38.107 0.611 RESID 79 (N): H 8.257 8.257 8.573 -0.316 RESID 80 (K): N 118.906 118.906 118.648 0.258 RESID 80 (K): HA 4.293 4.293 4.252 0.041 RESID 80 (K): C 175.748 175.748 176.121 -0.373 RESID 80 (K): CA 57.765 57.765 56.806 0.959 RESID 80 (K): CB 34.345 34.345 33.902 0.443 RESID 80 (K): H 7.818 7.818 7.247 0.571 RESID 81 (L): HA 4.150 4.150 4.381 -0.231 RESID 81 (L): C 174.688 174.688 174.383 0.305 RESID 81 (L): CA 54.522 54.522 53.550 0.972 RESID 81 (L): CB 43.063 43.063 44.760 -1.697 RESID 82 (K): HA 4.169 4.169 4.261 -0.092 RESID 82 (K): C 175.701 175.701 175.540 0.161 RESID 82 (K): CA 56.168 56.168 55.756 0.412 RESID 82 (K): CB 30.017 30.017 30.609 -0.592 RESID 83 (L): N 120.762 120.762 125.693 -4.931 RESID 83 (L): HA 4.420 4.420 4.327 0.093 RESID 83 (L): C 177.184 177.184 177.616 -0.432 RESID 83 (L): CA 55.219 55.219 54.938 0.282 RESID 83 (L): CB 42.311 42.311 42.790 -0.479 RESID 83 (L): H 7.485 7.485 7.742 -0.257 RESID 84 (T): N 110.955 110.955 114.815 -3.860 RESID 84 (T): HA 4.712 4.712 4.532 0.180 RESID 84 (T): C 173.001 173.001 173.946 -0.945 RESID 84 (T): CA 59.883 59.883 60.997 -1.114 RESID 84 (T): CB 71.825 71.825 72.083 -0.258 RESID 84 (T): H 8.519 8.519 8.522 -0.003 RESID 85 (N): N 117.589 117.589 117.580 0.009 RESID 85 (N): HA 4.146 4.146 4.417 -0.271 RESID 85 (N): C 173.572 173.572 174.446 -0.874 RESID 85 (N): CA 54.319 54.319 53.849 0.470 RESID 85 (N): CB 38.908 38.908 37.196 1.712 RESID 85 (N): H 8.850 8.850 8.753 0.097 RESID 86 (I): HA 4.292 4.292 4.209 0.083 RESID 86 (I): C 177.346 177.346 176.303 1.043 RESID 86 (I): CA 62.807 62.807 61.462 1.345 RESID 86 (I): CB 38.699 38.699 38.873 -0.174 RESID 87 (I): N 131.807 131.807 128.831 2.976 RESID 87 (I): HA 4.255 4.255 4.529 -0.274 RESID 87 (I): C 174.493 174.493 174.497 -0.004 RESID 87 (I): CA 60.152 60.152 59.996 0.156 RESID 87 (I): CB 41.110 41.110 38.385 2.725 RESID 87 (I): H 9.166 9.166 8.389 0.777 RESID 88 (M): HA 4.017 4.017 4.686 -0.669 RESID 88 (M): C 173.613 173.613 174.773 -1.160 RESID 88 (M): CA 53.287 53.287 54.781 -1.494 RESID 88 (M): CB 33.478 33.478 34.746 -1.268 RESID 89 (D): HA 4.697 4.697 4.941 -0.244 RESID 89 (D): C 176.750 176.750 175.933 0.817 RESID 89 (D): CA 52.101 52.101 53.358 -1.257 RESID 89 (D): CB 40.191 40.191 41.293 -1.102 RESID 90 (H): HA 4.441 4.441 4.311 0.130 RESID 90 (H): C 175.625 175.625 175.952 -0.327 RESID 90 (H): CA 58.254 58.254 58.017 0.236 RESID 90 (H): CB 28.579 28.579 30.341 -1.762 RESID 91 (Y): HA 4.440 4.440 4.248 0.192 RESID 91 (Y): C 177.915 177.915 176.014 1.901 RESID 91 (Y): CA 60.760 60.760 61.273 -0.513 RESID 91 (Y): CB 38.067 38.067 38.621 -0.554 RESID 92 (N): N 113.661 113.661 113.730 -0.069 RESID 92 (N): HA 4.773 4.773 4.528 0.245 RESID 92 (N): C 174.762 174.762 174.820 -0.058 RESID 92 (N): CA 52.615 52.615 52.886 -0.271 RESID 92 (N): CB 39.282 39.282 38.224 1.058 RESID 92 (N): H 7.713 7.713 8.414 -0.701 RESID 93 (N): N 125.176 125.176 114.508 10.668 RESID 93 (N): HA 4.709 4.709 4.385 0.324 RESID 93 (N): C 172.729 172.729 173.299 -0.570 RESID 93 (N): CA 52.735 52.735 54.441 -1.706 RESID 93 (N): CB 37.961 37.961 36.765 1.196 RESID 93 (N): H 7.804 7.804 7.951 -0.147 RESID 94 (T): N 109.900 109.900 112.241 -2.341 RESID 94 (T): HA 4.852 4.852 5.031 -0.179 RESID 94 (T): C 170.824 170.824 171.913 -1.089 RESID 94 (T): CA 61.817 61.817 60.439 1.378 RESID 94 (T): CB 71.074 71.074 71.423 -0.349 RESID 94 (T): H 7.654 7.654 7.429 0.225 RESID 95 (F): N 126.721 126.721 124.839 1.882 RESID 95 (F): HA 5.108 5.108 5.376 -0.268 RESID 95 (F): C 174.143 174.143 174.098 0.045 RESID 95 (F): CA 55.569 55.569 55.723 -0.154 RESID 95 (F): CB 42.793 42.793 42.895 -0.102 RESID 95 (F): H 8.166 8.166 7.549 0.617 RESID 96 (Y): N 115.709 115.709 119.951 -4.242 RESID 96 (Y): HA 6.067 6.067 5.557 0.510 RESID 96 (Y): C 175.734 175.734 175.235 0.499 RESID 96 (Y): CA 56.432 56.432 56.612 -0.180 RESID 96 (Y): CB 44.167 44.167 42.964 1.203 RESID 96 (Y): H 9.149 9.149 8.806 0.343 RESID 97 (S): N 109.503 109.503 114.795 -5.292 RESID 97 (S): HA 4.430 4.430 4.905 -0.475 RESID 97 (S): C 170.684 170.684 173.002 -2.318 RESID 97 (S): CA 59.324 59.324 57.725 1.599 RESID 97 (S): CB 66.341 66.341 66.553 -0.212 RESID 97 (S): H 8.921 8.921 9.283 -0.362 RESID 98 (R): HA 5.394 5.394 4.715 0.679 RESID 98 (R): C 175.850 175.850 174.881 0.969 RESID 98 (R): CA 54.176 54.176 55.118 -0.942 RESID 98 (R): CB 33.127 33.127 32.116 1.011 RESID 99 (L): HA 4.330 4.330 4.664 -0.334 RESID 99 (L): CA 53.806 53.806 52.235 1.571 RESID 99 (L): CB 40.903 40.903 42.011 -1.107 RESID 100 (P): HA 4.676 4.676 4.412 0.264 RESID 100 (P): C 175.744 175.744 176.835 -1.091 RESID 100 (P): CA 62.289 62.289 63.007 -0.718 RESID 100 (P): CB 32.786 32.786 32.698 0.088 RESID 101 (S): HA 4.126 4.126 4.302 -0.176 RESID 101 (S): C 173.214 173.214 174.462 -1.248 RESID 101 (S): CA 60.265 60.265 60.236 0.029 RESID 101 (S): CB 63.660 63.660 63.704 -0.044 RESID 102 (L): N 121.389 121.389 121.662 -0.273 RESID 102 (L): HA 4.532 4.532 4.604 -0.072 RESID 102 (L): C 175.187 175.187 175.097 0.090 RESID 102 (L): CA 54.686 54.686 54.999 -0.313 RESID 102 (L): CB 44.380 44.380 44.455 -0.075 RESID 102 (L): H 7.179 7.179 7.444 -0.265 RESID 103 (I): HA 4.443 4.443 4.449 -0.006 RESID 103 (I): C 175.490 175.490 175.956 -0.466 RESID 103 (I): CA 59.909 59.909 61.472 -1.563 RESID 103 (I): CB 39.678 39.678 39.366 0.312 RESID 104 (S): N 120.807 120.807 120.365 0.442 RESID 104 (S): HA 4.581 4.581 4.601 -0.020 RESID 104 (S): C 173.234 173.234 174.133 -0.899 RESID 104 (S): CA 58.166 58.166 58.396 -0.230 RESID 104 (S): CB 64.341 64.341 63.750 0.591 RESID 104 (S): H 8.471 8.471 8.485 -0.014 RESID 105 (D): N 119.103 119.103 121.997 -2.894 RESID 105 (D): HA 4.649 4.649 4.818 -0.169 RESID 105 (D): C 174.991 174.991 175.868 -0.877 RESID 105 (D): CA 53.734 53.734 54.211 -0.477 RESID 105 (D): CB 42.477 42.477 41.774 0.703 RESID 105 (D): H 8.060 8.060 7.975 0.085 RESID 106 (N): N 116.036 116.036 118.891 -2.855 RESID 106 (N): HA 4.735 4.735 4.929 -0.194 RESID 106 (N): C 174.308 174.308 175.397 -1.089 RESID 106 (N): CA 53.780 53.780 52.587 1.193 RESID 106 (N): CB 39.022 39.022 38.672 0.350 RESID 106 (N): H 8.389 8.389 8.601 -0.211 RESID 107 (W): N 119.645 119.645 121.353 -1.708 RESID 107 (W): HA 4.829 4.829 4.793 0.036 RESID 107 (W): C 174.949 174.949 175.442 -0.493 RESID 107 (W): CA 56.192 56.192 57.005 -0.813 RESID 107 (W): CB 32.213 32.213 29.488 2.724 RESID 107 (W): H 7.846 7.846 8.287 -0.441 RESID 108 (K): HA 5.462 5.462 4.855 0.607 RESID 108 (K): C 174.986 174.986 175.444 -0.458 RESID 108 (K): CA 56.196 56.196 55.253 0.943 RESID 108 (K): CB 36.215 36.215 35.747 0.468 RESID 109 (F): HA 5.545 5.545 5.258 0.287 RESID 109 (F): C 172.950 172.950 172.608 0.342 RESID 109 (F): CA 56.420 56.420 56.613 -0.193 RESID 109 (F): CB 41.891 41.891 42.434 -0.543 RESID 110 (F): N 115.390 115.390 114.943 0.447 RESID 110 (F): HA 6.032 6.032 5.168 0.864 RESID 110 (F): C 173.892 173.892 173.725 0.167 RESID 110 (F): CA 56.232 56.232 55.374 0.858 RESID 110 (F): CB 43.366 43.366 40.928 2.438 RESID 110 (F): H 9.267 9.267 7.588 1.679 RESID 111 (C): N 116.463 116.463 117.701 -1.238 RESID 111 (C): HA 5.061 5.061 4.998 0.063 RESID 111 (C): C 171.900 171.900 173.156 -1.256 RESID 111 (C): CA 53.852 53.852 57.518 -3.666 RESID 111 (C): CB 47.830 47.830 31.282 16.549 RESID 111 (C): H 9.274 9.274 8.774 0.500 RESID 112 (V): HA 5.202 5.202 5.164 0.038 RESID 112 (V): C 175.041 175.041 174.433 0.608 RESID 112 (V): CA 60.443 60.443 60.379 0.064 RESID 112 (V): CB 36.577 36.577 36.162 0.415 RESID 112 (V): H 9.605 9.605 8.349 1.256 RESID 113 (C): HA 5.760 5.760 5.588 0.172 RESID 113 (C): C 173.601 173.601 174.027 -0.426 RESID 113 (C): CA 52.821 52.821 57.394 -4.573 RESID 113 (C): CB 43.946 43.946 29.738 14.208 RESID 114 (S): N 117.968 117.968 118.258 -0.290 RESID 114 (S): HA 5.093 5.093 5.045 0.048 RESID 114 (S): C 172.267 172.267 172.695 -0.428 RESID 114 (S): CA 56.677 56.677 58.077 -1.400 RESID 114 (S): CB 66.795 66.795 65.646 1.149 RESID 114 (S): H 9.250 9.250 9.244 0.006 RESID 115 (K): HA 4.106 4.106 4.497 -0.391 RESID 115 (K): C 174.527 174.527 174.318 0.209 RESID 115 (K): CA 55.922 55.922 55.133 0.789 RESID 115 (K): CB 34.009 34.009 36.523 -2.514 RESID 115 (K): H 8.705 8.705 8.502 0.203 RESID 116 (D): HA 4.191 4.191 4.449 -0.258 RESID 116 (D): C 176.002 176.002 176.227 -0.225 RESID 116 (D): CA 56.314 56.314 54.690 1.624 RESID 116 (D): CB 40.447 40.447 41.059 -0.612 RESID 117 (N): N 116.913 116.913 117.586 -0.673 RESID 117 (N): HA 4.439 4.439 4.291 0.148 RESID 117 (N): C 174.246 174.246 173.553 0.693 RESID 117 (N): CA 54.433 54.433 54.096 0.337 RESID 117 (N): CB 38.182 38.182 38.280 -0.098 RESID 117 (N): H 8.752 8.752 8.673 0.079 RESID 118 (E): N 116.615 116.615 117.671 -1.056 RESID 118 (E): HA 4.760 4.760 4.437 0.323 RESID 118 (E): C 177.397 177.397 175.614 1.783 RESID 118 (E): CA 54.309 54.309 55.283 -0.974 RESID 118 (E): CB 31.091 31.091 33.261 -2.170 RESID 118 (E): H 7.819 7.819 8.187 -0.368 RESID 119 (K): HA 4.165 4.165 4.130 0.035 RESID 119 (K): C 177.626 177.626 176.489 1.137 RESID 119 (K): CA 57.540 57.540 57.279 0.261 RESID 119 (K): CB 32.845 32.845 32.761 0.084 RESID 120 (K): HA 4.305 4.305 4.651 -0.346 RESID 120 (K): C 174.312 174.312 175.628 -1.316 RESID 120 (K): CA 57.106 57.106 55.220 1.886 RESID 120 (K): CB 33.188 33.188 34.379 -1.191 RESID 121 (L): HA 4.559 4.559 4.352 0.207 RESID 121 (L): C 174.893 174.893 175.018 -0.125 RESID 121 (L): CA 52.604 52.604 53.541 -0.937 RESID 121 (L): CB 39.606 39.606 43.094 -3.489 RESID 122 (V): HA 4.361 4.361 4.605 -0.244 RESID 122 (V): C 173.909 173.909 174.343 -0.434 RESID 122 (V): CA 62.028 62.028 61.145 0.883 RESID 122 (V): CB 33.594 33.594 33.973 -0.379 RESID 123 (F): HA 5.175 5.175 5.148 0.027 RESID 123 (F): C 173.230 173.230 173.280 -0.050 RESID 123 (F): CA 56.314 56.314 55.751 0.563 RESID 123 (F): CB 40.832 40.832 41.233 -0.401 RESID 124 (T): N 121.688 121.688 123.284 -1.596 RESID 124 (T): HA 4.885 4.885 4.647 0.238 RESID 124 (T): C 170.874 170.874 172.218 -1.344 RESID 124 (T): CA 60.087 60.087 59.885 0.202 RESID 124 (T): CB 70.942 70.942 71.140 -0.198 RESID 124 (T): H 8.493 8.493 8.060 0.433 RESID 125 (V): N 125.781 125.781 120.223 5.558 RESID 125 (V): HA 4.516 4.516 4.938 -0.422 RESID 125 (V): C 173.796 173.796 172.760 1.036 RESID 125 (V): CA 59.792 59.792 58.712 1.080 RESID 125 (V): CB 33.234 33.234 35.538 -2.304 RESID 125 (V): H 8.275 8.275 7.766 0.509 RESID 126 (E): HA 4.889 4.889 4.588 0.301 RESID 126 (E): C 173.519 173.519 174.446 -0.927 RESID 126 (E): CA 53.966 53.966 54.088 -0.122 RESID 126 (E): CB 32.962 32.962 33.586 -0.623 RESID 126 (E): H 8.262 8.262 7.878 0.384 N HA C CA CB H RESID 3 (V): ----- -0.301 0.143 1.514 -0.319 ----- RESID 4 (K): 2.070 -0.034 -1.770 1.267 0.435 0.145 RESID 5 (G): 0.509 ----- 1.674 0.828 ----- -0.199 RESID 6 (C): -5.577 0.142 -2.141 -2.545 21.450 -1.321 RESID 7 (D): ----- -0.381 -0.131 -0.286 -0.355 ----- RESID 8 (F): ----- 0.357 -1.839 0.251 0.273 ----- RESID 9 (T): -6.865 0.146 -0.256 -0.983 0.158 0.386 RESID 10 (T): 2.918 -0.149 -2.328 -0.384 -4.031 -0.374 RESID 11 (S): -0.863 -0.351 0.142 -0.595 0.173 -0.716 RESID 12 (E): 4.929 0.103 -0.493 -0.734 -0.017 0.187 RESID 13 (S): -1.648 -0.344 1.969 0.060 -1.215 -0.170 RESID 14 (T): 3.039 -0.122 -0.540 -0.416 0.457 0.082 RESID 15 (I): 4.607 -0.238 1.663 1.845 2.072 0.170 RESID 16 (F): -2.690 -0.098 -0.611 1.574 0.856 0.165 RESID 17 (S): -3.571 -0.369 -0.776 0.476 -0.275 0.059 RESID 18 (K): 1.840 0.260 -0.873 0.030 -1.189 0.722 RESID 19 (G): 3.572 ----- -0.171 -0.391 ----- 0.307 RESID 20 (Y): 1.231 -0.030 -0.732 0.455 -0.002 -0.872 RESID 21 (S): 0.343 -0.139 -0.190 0.619 0.508 0.277 RESID 22 (I): 0.975 0.327 0.418 -1.129 0.052 0.019 RESID 23 (N): ----- 0.091 -1.131 -0.532 0.108 ----- RESID 24 (E): -0.741 0.162 -0.368 -0.934 1.250 0.208 RESID 25 (I): ----- 0.148 -0.546 -0.563 0.083 ----- RESID 26 (S): -1.035 0.365 -0.405 -1.248 0.250 0.083 RESID 27 (N): -0.945 0.316 -0.411 -0.126 1.454 -0.076 RESID 28 (K): -0.430 0.181 0.955 -0.549 1.913 -0.209 RESID 29 (S): ----- 0.075 -0.053 -0.629 -0.518 ----- RESID 30 (S): -2.470 0.035 -1.318 -0.023 0.685 -0.079 RESID 31 (N): -6.731 0.291 -2.277 -2.176 0.499 -0.438 RESID 32 (N): 0.341 0.249 -1.961 -1.490 0.950 -0.465 RESID 33 (Q): 0.867 0.422 -1.158 -2.431 1.039 0.693 RESID 34 (Q): ----- 0.314 -0.743 -1.830 1.228 0.452 RESID 35 (D): ----- -0.357 1.023 1.008 -0.866 0.421 RESID 36 (I): -3.179 -0.192 -0.420 1.562 -0.315 0.163 RESID 37 (V): ----- -0.318 -0.782 0.875 -0.692 ----- RESID 38 (C): ----- 0.049 -2.542 -3.177 23.374 ----- RESID 39 (T): 0.016 0.115 0.977 -0.802 0.327 -0.334 RESID 40 (V): 2.849 -0.193 -0.351 0.844 0.119 0.813 RESID 41 (K): ----- 0.650 -0.196 -1.925 -0.862 ----- RESID 42 (A): ----- -0.311 -0.265 0.515 0.713 ----- RESID 43 (H): ----- -0.021 -1.774 -2.011 -2.611 0.040 RESID 44 (A): ----- -0.126 -0.277 -0.498 -0.131 0.234 RESID 45 (N): -0.605 -0.541 -0.738 1.697 -1.007 -0.968 RESID 46 (D): 0.202 -0.196 -0.192 1.702 0.005 -0.081 RESID 47 (L): 2.162 0.511 -1.086 -0.151 0.652 -0.405 RESID 48 (I): ----- 0.560 0.483 -0.001 2.938 ----- RESID 49 (G): -8.370 ----- -2.284 2.229 ----- -0.629 RESID 50 (F): -1.346 0.441 -0.083 -0.976 1.246 0.559 RESID 51 (K): -1.240 0.057 1.637 -0.673 0.589 -0.139 RESID 52 (C): ----- -0.087 ----- -4.638 10.934 ----- RESID 53 (P): ----- -0.018 0.160 -0.410 -1.150 ----- RESID 54 (S): ----- -0.121 -0.475 0.772 0.226 ----- RESID 55 (N): -1.869 -0.089 -0.105 0.425 -1.890 0.345 RESID 56 (Y): 0.711 0.040 0.941 -0.432 -2.974 -0.098 RESID 57 (S): 2.022 0.086 -0.486 0.839 0.661 0.998 RESID 58 (V): 3.892 0.280 -0.351 0.508 0.765 -0.244 RESID 59 (E): ----- -0.210 ----- 0.089 0.485 ----- RESID 60 (P): ----- -0.038 0.116 -0.388 2.083 ----- RESID 61 (H): ----- -0.107 -0.390 0.364 -2.684 ----- RESID 62 (D): ----- 0.328 ----- -1.791 -0.987 ----- RESID 63 (C): 2.335 -0.468 -3.516 -0.932 13.247 -1.801 RESID 64 (F): -1.027 -0.279 0.175 0.165 3.146 0.144 RESID 65 (V): 0.971 0.233 0.787 1.392 -0.666 1.069 RESID 66 (S): 1.144 0.538 1.411 0.137 1.959 0.040 RESID 67 (A): -11.059 -0.224 0.763 0.459 3.292 1.717 RESID 68 (F): -0.727 -0.150 0.034 0.610 -0.523 -0.027 RESID 69 (N): -2.876 0.272 -0.596 -1.535 0.195 -0.241 RESID 70 (L): -1.989 -0.097 0.794 0.003 0.051 -0.355 RESID 71 (S): 1.338 0.127 -0.924 0.095 0.363 0.190 RESID 72 (G): -1.366 ----- -0.068 0.298 ----- 0.407 RESID 73 (K): -0.680 0.041 0.380 -0.309 -0.437 0.210 RESID 74 (N): ----- -0.192 -0.241 0.574 0.466 ----- RESID 75 (E): -1.485 0.143 -0.445 -0.241 0.671 0.244 RESID 76 (N): -2.207 -0.205 0.080 0.097 0.292 -0.172 RESID 77 (L): 1.775 -0.431 1.273 1.520 -0.186 0.148 RESID 78 (E): ----- -0.323 -0.443 1.328 1.119 ----- RESID 79 (N): -1.701 0.084 -0.428 -0.713 0.611 -0.316 RESID 80 (K): 0.258 0.041 -0.373 0.959 0.443 0.571 RESID 81 (L): ----- -0.231 0.305 0.972 -1.697 ----- RESID 82 (K): ----- -0.092 0.161 0.412 -0.592 ----- RESID 83 (L): -4.931 0.093 -0.432 0.282 -0.479 -0.257 RESID 84 (T): -3.860 0.180 -0.945 -1.114 -0.258 -0.003 RESID 85 (N): 0.009 -0.271 -0.874 0.470 1.712 0.097 RESID 86 (I): ----- 0.083 1.043 1.345 -0.174 ----- RESID 87 (I): 2.976 -0.274 -0.004 0.156 2.725 0.777 RESID 88 (M): ----- -0.669 -1.160 -1.494 -1.268 ----- RESID 89 (D): ----- -0.244 0.817 -1.257 -1.102 ----- RESID 90 (H): ----- 0.130 -0.327 0.236 -1.762 ----- RESID 91 (Y): ----- 0.192 1.901 -0.513 -0.554 ----- RESID 92 (N): -0.069 0.245 -0.058 -0.271 1.058 -0.701 RESID 93 (N): 10.668 0.324 -0.570 -1.706 1.196 -0.147 RESID 94 (T): -2.341 -0.179 -1.089 1.378 -0.349 0.225 RESID 95 (F): 1.882 -0.268 0.045 -0.154 -0.102 0.617 RESID 96 (Y): -4.242 0.510 0.499 -0.180 1.203 0.343 RESID 97 (S): -5.292 -0.475 -2.318 1.599 -0.212 -0.362 RESID 98 (R): ----- 0.679 0.969 -0.942 1.011 ----- RESID 99 (L): ----- -0.334 ----- 1.571 -1.107 ----- RESID 100 (P): ----- 0.264 -1.091 -0.718 0.088 ----- RESID 101 (S): ----- -0.176 -1.248 0.029 -0.044 ----- RESID 102 (L): -0.273 -0.072 0.090 -0.313 -0.075 -0.265 RESID 103 (I): ----- -0.006 -0.466 -1.563 0.312 ----- RESID 104 (S): 0.442 -0.020 -0.899 -0.230 0.591 -0.014 RESID 105 (D): -2.894 -0.169 -0.877 -0.477 0.703 0.085 RESID 106 (N): -2.855 -0.194 -1.089 1.193 0.350 -0.211 RESID 107 (W): -1.708 0.036 -0.493 -0.813 2.724 -0.441 RESID 108 (K): ----- 0.607 -0.458 0.943 0.468 ----- RESID 109 (F): ----- 0.287 0.342 -0.193 -0.543 ----- RESID 110 (F): 0.447 0.864 0.167 0.858 2.438 1.679 RESID 111 (C): -1.238 0.063 -1.256 -3.666 16.549 0.500 RESID 112 (V): ----- 0.038 0.608 0.064 0.415 1.256 RESID 113 (C): ----- 0.172 -0.426 -4.573 14.208 ----- RESID 114 (S): -0.290 0.048 -0.428 -1.400 1.149 0.006 RESID 115 (K): ----- -0.391 0.209 0.789 -2.514 0.203 RESID 116 (D): ----- -0.258 -0.225 1.624 -0.612 ----- RESID 117 (N): -0.673 0.148 0.693 0.337 -0.098 0.079 RESID 118 (E): -1.056 0.323 1.783 -0.974 -2.170 -0.368 RESID 119 (K): ----- 0.035 1.137 0.261 0.084 ----- RESID 120 (K): ----- -0.346 -1.316 1.886 -1.191 ----- RESID 121 (L): ----- 0.207 -0.125 -0.937 -3.489 ----- RESID 122 (V): ----- -0.244 -0.434 0.883 -0.379 ----- RESID 123 (F): ----- 0.027 -0.050 0.563 -0.401 ----- RESID 124 (T): -1.596 0.238 -1.344 0.202 -0.198 0.433 RESID 125 (V): 5.558 -0.422 1.036 1.080 -2.304 0.509 RESID 126 (E): ----- 0.301 -0.927 -0.122 -0.623 0.384 DATA CS_STAT_INFO N RMS: 3.240 ppm Count: 76 Average Difference: 0.523 +/- 3.219 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 129 Average Difference: -0.020 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 121 Average Difference: 0.283 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 125 Average Difference: 0.123 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 4.031 ppm Count: 121 Average Difference: -0.873 +/- 3.951 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 83 Average Difference: -0.072 +/- 0.552 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.297 -0.128 RESID 2 (K): C 176.160 176.160 176.054 0.106 RESID 2 (K): CA 55.965 55.965 55.618 0.347 RESID 2 (K): CB 33.265 33.265 33.490 -0.226 RESID 3 (V): HA 3.913 3.913 4.124 -0.211 RESID 3 (V): C 175.820 175.820 175.997 -0.177 RESID 3 (V): CA 62.488 62.488 61.564 0.924 RESID 3 (V): CB 32.780 32.780 32.286 0.494 RESID 4 (K): N 129.029 129.029 127.570 1.459 RESID 4 (K): HA 4.507 4.507 4.519 -0.012 RESID 4 (K): C 174.923 174.923 176.195 -1.272 RESID 4 (K): CA 57.303 57.303 56.362 0.941 RESID 4 (K): CB 32.251 32.251 32.438 -0.187 RESID 4 (K): H 8.507 8.507 8.381 0.126 RESID 5 (G): N 110.242 110.242 109.937 0.305 RESID 5 (G): C 173.333 173.333 172.106 1.227 RESID 5 (G): CA 46.264 46.264 45.561 0.703 RESID 5 (G): H 8.138 8.138 8.321 -0.183 RESID 6 (C): N 114.306 114.306 121.090 -6.784 RESID 6 (C): HA 5.251 5.251 4.952 0.299 RESID 6 (C): C 170.891 170.891 172.826 -1.935 RESID 6 (C): CA 54.850 54.850 57.933 -3.083 RESID 6 (C): CB 51.150 51.150 29.917 21.233 RESID 6 (C): H 6.750 6.750 8.398 -1.648 RESID 7 (D): HA 4.748 4.748 5.098 -0.350 RESID 7 (D): C 175.607 175.607 175.474 0.133 RESID 7 (D): CA 52.238 52.238 52.512 -0.274 RESID 7 (D): CB 41.617 41.617 42.328 -0.711 RESID 8 (F): HA 4.877 4.877 4.590 0.287 RESID 8 (F): C 173.972 173.972 175.757 -1.785 RESID 8 (F): CA 59.455 59.455 58.621 0.834 RESID 8 (F): CB 39.219 39.219 38.668 0.551 RESID 9 (T): N 105.421 105.421 113.083 -7.662 RESID 9 (T): HA 4.611 4.611 4.442 0.169 RESID 9 (T): C 174.505 174.505 174.838 -0.333 RESID 9 (T): CA 61.988 61.988 63.473 -1.485 RESID 9 (T): CB 70.385 70.385 70.138 0.248 RESID 9 (T): H 8.996 8.996 8.590 0.406 RESID 10 (T): N 118.757 118.757 115.731 3.026 RESID 10 (T): HA 4.526 4.526 4.558 -0.032 RESID 10 (T): C 171.202 171.202 173.734 -2.532 RESID 10 (T): CA 60.774 60.774 61.124 -0.350 RESID 10 (T): CB 68.040 68.040 71.623 -3.583 RESID 10 (T): H 7.199 7.199 7.492 -0.293 RESID 11 (S): N 117.117 117.117 117.671 -0.554 RESID 11 (S): HA 3.907 3.907 4.254 -0.347 RESID 11 (S): C 174.988 174.988 174.984 0.004 RESID 11 (S): CA 59.563 59.563 60.437 -0.874 RESID 11 (S): CB 63.599 63.599 63.442 0.157 RESID 11 (S): H 7.997 7.997 8.790 -0.793 RESID 12 (E): N 125.013 125.013 119.831 5.182 RESID 12 (E): HA 4.565 4.565 4.453 0.112 RESID 12 (E): C 175.108 175.108 175.229 -0.121 RESID 12 (E): CA 54.259 54.259 55.394 -1.135 RESID 12 (E): CB 28.928 28.928 29.104 -0.176 RESID 12 (E): H 8.375 8.375 8.355 0.020 RESID 13 (S): N 114.959 114.959 117.490 -2.531 RESID 13 (S): HA 4.130 4.130 4.418 -0.288 RESID 13 (S): C 176.833 176.833 174.876 1.957 RESID 13 (S): CA 58.707 58.707 59.008 -0.301 RESID 13 (S): CB 63.598 63.598 64.076 -0.478 RESID 13 (S): H 7.879 7.879 8.299 -0.420 RESID 14 (T): N 117.688 117.688 118.272 -0.584 RESID 14 (T): HA 4.348 4.348 4.518 -0.170 RESID 14 (T): C 174.550 174.550 175.052 -0.502 RESID 14 (T): CA 62.435 62.435 62.044 0.391 RESID 14 (T): CB 69.114 69.114 68.665 0.449 RESID 14 (T): H 8.978 8.978 8.765 0.213 RESID 15 (I): N 118.851 118.851 114.279 4.572 RESID 15 (I): HA 4.038 4.038 4.362 -0.324 RESID 15 (I): C 175.389 175.389 173.583 1.806 RESID 15 (I): CA 62.700 62.700 60.744 1.956 RESID 15 (I): CB 41.447 41.447 39.639 1.808 RESID 15 (I): H 7.947 7.947 7.531 0.416 RESID 16 (F): N 116.409 116.409 119.658 -3.249 RESID 16 (F): HA 5.518 5.518 5.456 0.062 RESID 16 (F): C 176.700 176.700 175.553 1.147 RESID 16 (F): CA 57.462 57.462 56.583 0.879 RESID 16 (F): CB 42.712 42.712 42.224 0.488 RESID 16 (F): H 7.792 7.792 7.743 0.049 RESID 17 (S): N 114.126 114.126 116.398 -2.272 RESID 17 (S): HA 3.984 3.984 4.300 -0.316 RESID 17 (S): C 174.203 174.203 174.465 -0.262 RESID 17 (S): CA 61.176 61.176 60.653 0.523 RESID 17 (S): CB 63.438 63.438 63.550 -0.112 RESID 17 (S): H 8.666 8.666 8.556 0.110 RESID 18 (K): N 122.828 122.828 118.837 3.991 RESID 18 (K): HA 4.758 4.758 4.546 0.212 RESID 18 (K): C 174.029 174.029 175.003 -0.974 RESID 18 (K): CA 55.661 55.661 55.007 0.654 RESID 18 (K): CB 35.049 35.049 35.642 -0.594 RESID 18 (K): H 8.031 8.031 7.507 0.524 RESID 19 (G): N 112.051 112.051 108.763 3.288 RESID 19 (G): C 172.307 172.307 172.368 -0.061 RESID 19 (G): CA 44.946 44.946 45.352 -0.406 RESID 19 (G): H 8.092 8.092 8.093 -0.001 RESID 20 (Y): N 120.060 120.060 119.140 0.920 RESID 20 (Y): HA 4.570 4.570 4.747 -0.177 RESID 20 (Y): C 173.557 173.557 174.203 -0.646 RESID 20 (Y): CA 57.512 57.512 56.952 0.560 RESID 20 (Y): CB 43.091 43.091 43.497 -0.406 RESID 20 (Y): H 7.968 7.968 8.963 -0.995 RESID 21 (S): N 115.201 115.201 116.218 -1.017 RESID 21 (S): HA 4.562 4.562 4.800 -0.238 RESID 21 (S): C 176.172 176.172 176.124 0.048 RESID 21 (S): CA 56.537 56.537 56.569 -0.032 RESID 21 (S): CB 65.257 65.257 64.455 0.802 RESID 21 (S): H 8.761 8.761 8.599 0.162 RESID 22 (I): N 122.867 122.867 121.406 1.461 RESID 22 (I): HA 4.159 4.159 3.872 0.287 RESID 22 (I): C 177.561 177.561 177.214 0.347 RESID 22 (I): CA 62.713 62.713 63.748 -1.035 RESID 22 (I): CB 37.855 37.855 37.731 0.124 RESID 22 (I): H 8.646 8.646 8.706 -0.060 RESID 23 (N): HA 4.545 4.545 4.402 0.143 RESID 23 (N): C 176.647 176.647 177.225 -0.578 RESID 23 (N): CA 55.506 55.506 56.373 -0.868 RESID 23 (N): CB 38.453 38.453 38.367 0.086 RESID 24 (E): N 118.601 118.601 118.547 0.054 RESID 24 (E): HA 4.286 4.286 4.189 0.097 RESID 24 (E): C 177.998 177.998 178.970 -0.972 RESID 24 (E): CA 58.306 58.306 59.115 -0.809 RESID 24 (E): CB 30.658 30.658 29.797 0.861 RESID 24 (E): H 7.837 7.837 7.634 0.203 RESID 25 (I): HA 4.173 4.173 4.200 -0.027 RESID 25 (I): C 176.641 176.641 176.652 -0.011 RESID 25 (I): CA 62.612 62.612 62.081 0.531 RESID 25 (I): CB 38.360 38.360 38.065 0.295 RESID 26 (S): N 116.293 116.293 117.608 -1.315 RESID 26 (S): HA 4.663 4.663 4.289 0.374 RESID 26 (S): C 174.462 174.462 175.031 -0.569 RESID 26 (S): CA 58.392 58.392 58.777 -0.385 RESID 26 (S): CB 64.380 64.380 64.201 0.179 RESID 26 (S): H 7.813 7.813 7.827 -0.014 RESID 27 (N): N 121.919 121.919 117.340 4.579 RESID 27 (N): HA 4.721 4.721 4.853 -0.132 RESID 27 (N): C 175.869 175.869 174.764 1.105 RESID 27 (N): CA 54.010 54.010 53.270 0.740 RESID 27 (N): CB 38.640 38.640 38.087 0.553 RESID 27 (N): H 8.521 8.521 8.653 -0.132 RESID 28 (K): N 121.697 121.697 118.818 2.879 RESID 28 (K): HA 4.360 4.360 4.551 -0.191 RESID 28 (K): C 176.952 176.952 175.201 1.751 RESID 28 (K): CA 56.967 56.967 54.747 2.220 RESID 28 (K): CB 32.730 32.730 32.669 0.062 RESID 28 (K): H 8.367 8.367 7.581 0.786 RESID 29 (S): HA 4.498 4.498 4.312 0.186 RESID 29 (S): C 174.741 174.741 175.357 -0.616 RESID 29 (S): CA 58.557 58.557 59.504 -0.947 RESID 29 (S): CB 63.945 63.945 63.770 0.175 RESID 30 (S): N 116.470 116.470 120.474 -4.004 RESID 30 (S): HA 4.429 4.429 4.101 0.328 RESID 30 (S): C 174.467 174.467 174.510 -0.043 RESID 30 (S): CA 58.616 58.616 61.002 -2.386 RESID 30 (S): CB 63.834 63.834 63.550 0.284 RESID 30 (S): H 8.140 8.140 8.741 -0.601 RESID 31 (N): N 119.457 119.457 114.344 5.113 RESID 31 (N): HA 4.697 4.697 4.716 -0.019 RESID 31 (N): C 174.930 174.930 174.431 0.499 RESID 31 (N): CA 53.583 53.583 52.225 1.358 RESID 31 (N): CB 38.733 38.733 38.256 0.477 RESID 31 (N): H 8.354 8.354 7.958 0.396 RESID 32 (N): N 118.038 118.038 119.893 -1.855 RESID 32 (N): HA 4.698 4.698 4.688 0.010 RESID 32 (N): C 174.979 174.979 176.543 -1.564 RESID 32 (N): CA 53.580 53.580 53.540 0.040 RESID 32 (N): CB 38.810 38.810 38.370 0.440 RESID 32 (N): H 8.218 8.218 7.879 0.339 RESID 33 (Q): N 119.603 119.603 124.134 -4.531 RESID 33 (Q): HA 4.353 4.353 3.910 0.443 RESID 33 (Q): C 175.735 175.735 176.290 -0.555 RESID 33 (Q): CA 55.883 55.883 58.139 -2.256 RESID 33 (Q): CB 29.131 29.131 28.621 0.510 RESID 33 (Q): H 8.337 8.337 8.650 -0.313 RESID 34 (Q): HA 4.278 4.278 4.498 -0.220 RESID 34 (Q): C 175.170 175.170 173.565 1.605 RESID 34 (Q): CA 56.102 56.102 54.956 1.146 RESID 34 (Q): CB 29.870 29.870 29.984 -0.114 RESID 34 (Q): H 8.087 8.087 8.247 -0.160 RESID 35 (D): HA 4.720 4.720 5.197 -0.477 RESID 35 (D): C 175.810 175.810 174.967 0.843 RESID 35 (D): CA 54.292 54.292 53.092 1.200 RESID 35 (D): CB 41.462 41.462 42.812 -1.350 RESID 35 (D): H 8.033 8.033 7.940 0.093 RESID 36 (I): N 122.378 122.378 126.001 -3.623 RESID 36 (I): HA 4.064 4.064 4.242 -0.178 RESID 36 (I): C 173.823 173.823 174.585 -0.762 RESID 36 (I): CA 60.506 60.506 59.576 0.930 RESID 36 (I): CB 37.712 37.712 38.013 -0.301 RESID 36 (I): H 8.421 8.421 8.219 0.202 RESID 37 (V): HA 4.507 4.507 4.816 -0.309 RESID 37 (V): C 174.956 174.956 175.731 -0.775 RESID 37 (V): CA 61.535 61.535 60.758 0.777 RESID 37 (V): CB 32.932 32.932 33.959 -1.027 RESID 38 (C): HA 4.781 4.781 4.666 0.115 RESID 38 (C): C 172.106 172.106 174.261 -2.155 RESID 38 (C): CA 55.218 55.218 58.255 -3.037 RESID 38 (C): CB 49.957 49.957 26.211 23.746 RESID 39 (T): N 123.385 123.385 123.484 -0.099 RESID 39 (T): HA 4.998 4.998 4.826 0.172 RESID 39 (T): C 174.687 174.687 174.024 0.663 RESID 39 (T): CA 61.514 61.514 62.150 -0.636 RESID 39 (T): CB 69.880 69.880 69.391 0.489 RESID 39 (T): H 8.229 8.229 8.565 -0.336 RESID 40 (V): N 125.782 125.782 122.210 3.572 RESID 40 (V): HA 4.280 4.280 4.571 -0.291 RESID 40 (V): C 173.622 173.622 174.023 -0.401 RESID 40 (V): CA 60.407 60.407 59.704 0.703 RESID 40 (V): CB 34.800 34.800 35.038 -0.238 RESID 40 (V): H 8.892 8.892 7.863 1.029 RESID 41 (K): HA 4.905 4.905 4.937 -0.032 RESID 41 (K): C 175.624 175.624 176.048 -0.424 RESID 41 (K): CA 54.247 54.247 55.057 -0.810 RESID 41 (K): CB 31.902 31.902 33.791 -1.889 RESID 42 (A): HA 4.307 4.307 4.584 -0.277 RESID 42 (A): C 175.028 175.028 175.419 -0.391 RESID 42 (A): CA 51.544 51.544 51.253 0.291 RESID 42 (A): CB 22.233 22.233 21.686 0.547 RESID 43 (H): HA 4.779 4.779 4.813 -0.034 RESID 43 (H): C 172.767 172.767 174.969 -2.202 RESID 43 (H): CA 53.601 53.601 55.629 -2.028 RESID 43 (H): CB 31.299 31.299 33.662 -2.363 RESID 43 (H): H 8.722 8.722 8.610 0.112 RESID 44 (A): HA 4.040 4.040 4.168 -0.128 RESID 44 (A): C 178.087 178.087 178.223 -0.136 RESID 44 (A): CA 53.862 53.862 54.335 -0.473 RESID 44 (A): CB 19.024 19.024 19.094 -0.070 RESID 44 (A): H 8.468 8.468 8.219 0.249 RESID 45 (N): N 113.483 113.483 113.977 -0.494 RESID 45 (N): HA 4.342 4.342 4.909 -0.567 RESID 45 (N): C 174.441 174.441 175.162 -0.721 RESID 45 (N): CA 55.328 55.328 53.428 1.900 RESID 45 (N): CB 38.679 38.679 39.862 -1.183 RESID 45 (N): H 7.356 7.356 8.012 -0.656 RESID 46 (D): N 120.941 120.941 121.305 -0.364 RESID 46 (D): HA 4.591 4.591 4.785 -0.194 RESID 46 (D): C 175.724 175.724 175.684 0.040 RESID 46 (D): CA 56.169 56.169 54.576 1.593 RESID 46 (D): CB 41.519 41.519 41.448 0.071 RESID 46 (D): H 7.959 7.959 8.155 -0.196 RESID 47 (L): N 123.735 123.735 121.889 1.846 RESID 47 (L): HA 4.976 4.976 4.444 0.532 RESID 47 (L): C 175.735 175.735 176.804 -1.069 RESID 47 (L): CA 54.691 54.691 54.799 -0.108 RESID 47 (L): CB 43.566 43.566 42.983 0.583 RESID 47 (L): H 8.156 8.156 8.508 -0.352 RESID 48 (I): HA 6.271 6.271 5.754 0.517 RESID 48 (I): C 175.979 175.979 175.436 0.543 RESID 48 (I): CA 58.953 58.953 58.881 0.072 RESID 48 (I): CB 44.138 44.138 41.371 2.767 RESID 49 (G): N 102.726 102.726 111.346 -8.620 RESID 49 (G): C 169.506 169.506 171.713 -2.207 RESID 49 (G): CA 48.190 48.190 46.019 2.171 RESID 49 (G): H 7.900 7.900 8.397 -0.497 RESID 50 (F): N 111.884 111.884 113.427 -1.543 RESID 50 (F): HA 3.913 3.913 3.608 0.304 RESID 50 (F): C 171.823 171.823 172.036 -0.213 RESID 50 (F): CA 55.727 55.727 56.541 -0.814 RESID 50 (F): CB 41.029 41.029 40.965 0.064 RESID 50 (F): H 8.248 8.248 7.936 0.312 RESID 51 (K): N 117.924 117.924 119.193 -1.269 RESID 51 (K): HA 5.384 5.384 5.268 0.116 RESID 51 (K): C 176.140 176.140 174.544 1.596 RESID 51 (K): CA 54.421 54.421 54.949 -0.527 RESID 51 (K): CB 37.920 37.920 37.345 0.575 RESID 51 (K): H 7.857 7.857 8.003 -0.146 RESID 52 (C): HA 5.021 5.021 5.163 -0.142 RESID 52 (C): CA 52.191 52.191 56.806 -4.614 RESID 52 (C): CB 41.187 41.187 30.056 11.131 RESID 53 (P): HA 4.377 4.377 4.400 -0.023 RESID 53 (P): C 177.624 177.624 177.392 0.232 RESID 53 (P): CA 62.570 62.570 62.840 -0.270 RESID 53 (P): CB 31.256 31.256 32.450 -1.194 RESID 54 (S): HA 4.106 4.106 4.258 -0.152 RESID 54 (S): C 174.271 174.271 174.878 -0.607 RESID 54 (S): CA 61.221 61.221 60.043 1.178 RESID 54 (S): CB 63.243 63.243 62.939 0.304 RESID 55 (N): N 115.116 115.116 116.895 -1.779 RESID 55 (N): HA 4.673 4.673 4.763 -0.090 RESID 55 (N): C 174.556 174.556 174.773 -0.217 RESID 55 (N): CA 53.864 53.864 53.462 0.402 RESID 55 (N): CB 36.924 36.924 38.801 -1.877 RESID 55 (N): H 8.712 8.712 8.405 0.307 RESID 56 (Y): N 120.489 120.489 118.998 1.491 RESID 56 (Y): HA 4.692 4.692 4.726 -0.034 RESID 56 (Y): C 176.019 176.019 174.972 1.047 RESID 56 (Y): CA 57.469 57.469 57.391 0.078 RESID 56 (Y): CB 38.698 38.698 40.939 -2.241 RESID 56 (Y): H 7.637 7.637 7.762 -0.125 RESID 57 (S): N 117.381 117.381 115.631 1.750 RESID 57 (S): HA 4.915 4.915 4.811 0.104 RESID 57 (S): C 173.649 173.649 173.819 -0.170 RESID 57 (S): CA 57.586 57.586 56.434 1.152 RESID 57 (S): CB 64.766 64.766 64.244 0.522 RESID 57 (S): H 9.323 9.323 8.367 0.956 RESID 58 (V): N 125.696 125.696 120.593 5.103 RESID 58 (V): HA 4.812 4.812 4.447 0.365 RESID 58 (V): C 174.911 174.911 175.260 -0.349 RESID 58 (V): CA 61.889 61.889 60.905 0.984 RESID 58 (V): CB 33.185 33.185 32.556 0.629 RESID 58 (V): H 8.474 8.474 8.783 -0.309 RESID 59 (E): HA 4.660 4.660 4.946 -0.286 RESID 59 (E): CA 52.599 52.599 52.626 -0.027 RESID 59 (E): CB 32.910 32.910 33.468 -0.558 RESID 60 (P): HA 4.700 4.700 4.600 0.100 RESID 60 (P): C 176.708 176.708 176.507 0.201 RESID 60 (P): CA 62.731 62.731 63.127 -0.396 RESID 60 (P): CB 34.006 34.006 32.345 1.661 RESID 61 (H): HA 4.363 4.363 4.588 -0.225 RESID 61 (H): C 174.320 174.320 174.670 -0.350 RESID 61 (H): CA 58.473 58.473 57.193 1.280 RESID 61 (H): CB 28.515 28.515 30.988 -2.473 RESID 62 (D): HA 5.043 5.043 4.699 0.344 RESID 62 (D): CA 51.338 51.338 53.110 -1.772 RESID 62 (D): CB 38.510 38.510 39.550 -1.040 RESID 63 (C): N 120.346 120.346 117.966 2.380 RESID 63 (C): HA 4.223 4.223 4.625 -0.402 RESID 63 (C): C 171.976 171.976 175.379 -3.403 RESID 63 (C): CA 59.504 59.504 60.206 -0.702 RESID 63 (C): CB 41.081 41.081 27.856 13.225 RESID 63 (C): H 6.446 6.446 8.211 -1.765 RESID 64 (F): N 116.155 116.155 117.286 -1.131 RESID 64 (F): HA 4.220 4.220 4.443 -0.223 RESID 64 (F): C 177.110 177.110 177.147 -0.037 RESID 64 (F): CA 59.591 59.591 59.545 0.046 RESID 64 (F): CB 41.149 41.149 37.841 3.308 RESID 64 (F): H 7.697 7.697 7.389 0.308 RESID 65 (V): N 119.794 119.794 120.715 -0.921 RESID 65 (V): HA 3.965 3.965 3.784 0.181 RESID 65 (V): C 176.948 176.948 176.026 0.922 RESID 65 (V): CA 66.963 66.963 65.882 1.081 RESID 65 (V): CB 31.084 31.084 31.808 -0.724 RESID 65 (V): H 8.449 8.449 7.326 1.123 RESID 66 (S): N 113.648 113.648 111.862 1.786 RESID 66 (S): HA 5.041 5.041 4.566 0.475 RESID 66 (S): C 173.905 173.905 172.675 1.230 RESID 66 (S): CA 56.701 56.701 56.931 -0.230 RESID 66 (S): CB 65.738 65.738 63.958 1.780 RESID 66 (S): H 7.706 7.706 7.641 0.065 RESID 67 (A): N 115.370 115.370 126.878 -11.508 RESID 67 (A): HA 4.044 4.044 4.293 -0.249 RESID 67 (A): C 175.316 175.316 174.550 0.766 RESID 67 (A): CA 52.122 52.122 51.676 0.446 RESID 67 (A): CB 23.827 23.827 20.628 3.199 RESID 67 (A): H 9.280 9.280 7.617 1.663 RESID 68 (F): N 116.820 116.820 117.564 -0.744 RESID 68 (F): HA 4.999 4.999 5.194 -0.195 RESID 68 (F): C 176.533 176.533 176.470 0.063 RESID 68 (F): CA 57.538 57.538 56.995 0.543 RESID 68 (F): CB 38.964 38.964 39.645 -0.681 RESID 68 (F): H 8.520 8.520 8.614 -0.094 RESID 69 (N): N 118.203 118.203 121.270 -3.067 RESID 69 (N): HA 5.042 5.042 4.766 0.276 RESID 69 (N): C 176.820 176.820 177.411 -0.591 RESID 69 (N): CA 51.036 51.036 52.473 -1.437 RESID 69 (N): CB 39.494 39.494 39.304 0.190 RESID 69 (N): H 8.498 8.498 8.665 -0.167 RESID 70 (L): N 118.189 118.189 120.060 -1.871 RESID 70 (L): HA 4.279 4.279 4.286 -0.007 RESID 70 (L): C 178.484 178.484 177.950 0.534 RESID 70 (L): CA 57.764 57.764 57.790 -0.026 RESID 70 (L): CB 41.638 41.638 41.578 0.060 RESID 70 (L): H 8.514 8.514 8.869 -0.355 RESID 71 (S): N 113.939 113.939 112.131 1.808 RESID 71 (S): HA 4.572 4.572 4.395 0.177 RESID 71 (S): C 174.682 174.682 175.759 -1.077 RESID 71 (S): CA 58.758 58.758 58.231 0.527 RESID 71 (S): CB 63.762 63.762 63.634 0.128 RESID 71 (S): H 8.049 8.049 7.935 0.114 RESID 72 (G): N 109.936 109.936 110.626 -0.690 RESID 72 (G): C 173.549 173.549 174.393 -0.844 RESID 72 (G): CA 45.638 45.638 45.573 0.065 RESID 72 (G): H 8.641 8.641 8.193 0.448 RESID 73 (K): N 119.884 119.884 120.638 -0.754 RESID 73 (K): HA 4.553 4.553 4.548 0.005 RESID 73 (K): C 175.750 175.750 175.436 0.314 RESID 73 (K): CA 54.658 54.658 54.431 0.227 RESID 73 (K): CB 33.741 33.741 33.878 -0.137 RESID 73 (K): H 7.738 7.738 7.555 0.183 RESID 74 (N): HA 4.520 4.520 4.931 -0.411 RESID 74 (N): C 174.680 174.680 174.768 -0.088 RESID 74 (N): CA 54.232 54.232 53.211 1.021 RESID 74 (N): CB 39.327 39.327 38.868 0.459 RESID 75 (E): N 124.834 124.834 126.995 -2.161 RESID 75 (E): HA 4.598 4.598 4.453 0.145 RESID 75 (E): C 174.547 174.547 174.678 -0.131 RESID 75 (E): CA 54.887 54.887 55.146 -0.259 RESID 75 (E): CB 32.908 32.908 33.111 -0.203 RESID 75 (E): H 8.835 8.835 8.256 0.579 RESID 76 (N): N 121.549 121.549 122.524 -0.975 RESID 76 (N): HA 4.675 4.675 4.904 -0.229 RESID 76 (N): C 175.670 175.670 176.068 -0.398 RESID 76 (N): CA 54.120 54.120 53.946 0.174 RESID 76 (N): CB 39.042 39.042 38.734 0.308 RESID 76 (N): H 8.580 8.580 8.668 -0.088 RESID 77 (L): N 125.808 125.808 123.682 2.126 RESID 77 (L): HA 4.107 4.107 4.560 -0.453 RESID 77 (L): C 178.104 178.104 177.224 0.880 RESID 77 (L): CA 55.991 55.991 54.222 1.769 RESID 77 (L): CB 42.384 42.384 42.425 -0.042 RESID 77 (L): H 8.610 8.610 8.628 -0.018 RESID 78 (E): HA 4.016 4.016 4.201 -0.185 RESID 78 (E): C 176.833 176.833 177.294 -0.461 RESID 78 (E): CA 59.650 59.650 58.739 0.911 RESID 78 (E): CB 29.684 29.684 28.619 1.065 RESID 79 (N): N 114.719 114.719 118.119 -3.400 RESID 79 (N): HA 4.564 4.564 4.483 0.081 RESID 79 (N): C 175.510 175.510 176.369 -0.859 RESID 79 (N): CA 54.392 54.392 55.196 -0.804 RESID 79 (N): CB 38.718 38.718 38.119 0.599 RESID 79 (N): H 8.257 8.257 8.563 -0.306 RESID 80 (K): N 118.906 118.906 119.174 -0.268 RESID 80 (K): HA 4.293 4.293 4.163 0.130 RESID 80 (K): C 175.748 175.748 176.939 -1.191 RESID 80 (K): CA 57.765 57.765 57.274 0.491 RESID 80 (K): CB 34.345 34.345 33.128 1.217 RESID 80 (K): H 7.818 7.818 7.941 -0.123 RESID 81 (L): HA 4.150 4.150 4.327 -0.177 RESID 81 (L): C 174.688 174.688 174.841 -0.153 RESID 81 (L): CA 54.522 54.522 54.064 0.458 RESID 81 (L): CB 43.063 43.063 43.862 -0.799 RESID 82 (K): HA 4.169 4.169 4.221 -0.052 RESID 82 (K): C 175.701 175.701 175.775 -0.074 RESID 82 (K): CA 56.168 56.168 55.876 0.292 RESID 82 (K): CB 30.017 30.017 31.226 -1.209 RESID 83 (L): N 120.762 120.762 125.082 -4.320 RESID 83 (L): HA 4.420 4.420 4.438 -0.018 RESID 83 (L): C 177.184 177.184 177.508 -0.324 RESID 83 (L): CA 55.219 55.219 54.737 0.482 RESID 83 (L): CB 42.311 42.311 42.682 -0.371 RESID 83 (L): H 7.485 7.485 7.726 -0.241 RESID 84 (T): N 110.955 110.955 112.904 -1.949 RESID 84 (T): HA 4.712 4.712 4.567 0.145 RESID 84 (T): C 173.001 173.001 173.901 -0.900 RESID 84 (T): CA 59.883 59.883 60.550 -0.667 RESID 84 (T): CB 71.825 71.825 71.834 -0.009 RESID 84 (T): H 8.519 8.519 8.266 0.253 RESID 85 (N): N 117.589 117.589 117.775 -0.186 RESID 85 (N): HA 4.146 4.146 4.400 -0.254 RESID 85 (N): C 173.572 173.572 174.321 -0.749 RESID 85 (N): CA 54.319 54.319 53.884 0.435 RESID 85 (N): CB 38.908 38.908 37.091 1.817 RESID 85 (N): H 8.850 8.850 8.795 0.055 RESID 86 (I): HA 4.292 4.292 4.432 -0.140 RESID 86 (I): C 177.346 177.346 176.060 1.286 RESID 86 (I): CA 62.807 62.807 61.436 1.371 RESID 86 (I): CB 38.699 38.699 38.996 -0.297 RESID 87 (I): N 131.807 131.807 128.704 3.103 RESID 87 (I): HA 4.255 4.255 4.524 -0.269 RESID 87 (I): C 174.493 174.493 174.527 -0.034 RESID 87 (I): CA 60.152 60.152 59.931 0.221 RESID 87 (I): CB 41.110 41.110 39.582 1.528 RESID 87 (I): H 9.166 9.166 8.910 0.256 RESID 88 (M): HA 4.017 4.017 4.553 -0.536 RESID 88 (M): C 173.613 173.613 174.325 -0.712 RESID 88 (M): CA 53.287 53.287 54.789 -1.502 RESID 88 (M): CB 33.478 33.478 34.400 -0.922 RESID 89 (D): HA 4.697 4.697 4.877 -0.180 RESID 89 (D): C 176.750 176.750 175.586 1.164 RESID 89 (D): CA 52.101 52.101 52.379 -0.278 RESID 89 (D): CB 40.191 40.191 42.095 -1.904 RESID 90 (H): HA 4.441 4.441 4.329 0.112 RESID 90 (H): C 175.625 175.625 176.077 -0.452 RESID 90 (H): CA 58.254 58.254 58.889 -0.635 RESID 90 (H): CB 28.579 28.579 30.216 -1.637 RESID 91 (Y): HA 4.440 4.440 4.243 0.197 RESID 91 (Y): C 177.915 177.915 175.700 2.215 RESID 91 (Y): CA 60.760 60.760 60.877 -0.117 RESID 91 (Y): CB 38.067 38.067 38.949 -0.882 RESID 92 (N): N 113.661 113.661 114.596 -0.935 RESID 92 (N): HA 4.773 4.773 4.569 0.204 RESID 92 (N): C 174.762 174.762 174.693 0.069 RESID 92 (N): CA 52.615 52.615 52.974 -0.359 RESID 92 (N): CB 39.282 39.282 38.925 0.357 RESID 92 (N): H 7.713 7.713 7.955 -0.242 RESID 93 (N): N 125.176 125.176 114.316 10.860 RESID 93 (N): HA 4.709 4.709 4.330 0.379 RESID 93 (N): C 172.729 172.729 173.271 -0.542 RESID 93 (N): CA 52.735 52.735 54.508 -1.773 RESID 93 (N): CB 37.961 37.961 36.803 1.158 RESID 93 (N): H 7.804 7.804 7.848 -0.044 RESID 94 (T): N 109.900 109.900 111.943 -2.043 RESID 94 (T): HA 4.852 4.852 4.915 -0.063 RESID 94 (T): C 170.824 170.824 171.681 -0.857 RESID 94 (T): CA 61.817 61.817 60.489 1.328 RESID 94 (T): CB 71.074 71.074 70.954 0.120 RESID 94 (T): H 7.654 7.654 7.313 0.341 RESID 95 (F): N 126.721 126.721 125.061 1.660 RESID 95 (F): HA 5.108 5.108 5.259 -0.151 RESID 95 (F): C 174.143 174.143 174.169 -0.026 RESID 95 (F): CA 55.569 55.569 55.627 -0.058 RESID 95 (F): CB 42.793 42.793 42.677 0.116 RESID 95 (F): H 8.166 8.166 7.612 0.554 RESID 96 (Y): N 115.709 115.709 120.155 -4.446 RESID 96 (Y): HA 6.067 6.067 5.632 0.435 RESID 96 (Y): C 175.734 175.734 174.697 1.037 RESID 96 (Y): CA 56.432 56.432 56.566 -0.134 RESID 96 (Y): CB 44.167 44.167 42.920 1.247 RESID 96 (Y): H 9.149 9.149 8.707 0.442 RESID 97 (S): N 109.503 109.503 114.629 -5.126 RESID 97 (S): HA 4.430 4.430 5.028 -0.598 RESID 97 (S): C 170.684 170.684 172.994 -2.310 RESID 97 (S): CA 59.324 59.324 57.114 2.210 RESID 97 (S): CB 66.341 66.341 65.140 1.201 RESID 97 (S): H 8.921 8.921 9.346 -0.425 RESID 98 (R): HA 5.394 5.394 4.791 0.603 RESID 98 (R): C 175.850 175.850 175.117 0.733 RESID 98 (R): CA 54.176 54.176 54.598 -0.422 RESID 98 (R): CB 33.127 33.127 32.944 0.183 RESID 99 (L): HA 4.330 4.330 4.673 -0.343 RESID 99 (L): CA 53.806 53.806 52.573 1.233 RESID 99 (L): CB 40.903 40.903 42.030 -1.127 RESID 100 (P): HA 4.676 4.676 4.377 0.299 RESID 100 (P): C 175.744 175.744 176.984 -1.240 RESID 100 (P): CA 62.289 62.289 62.938 -0.649 RESID 100 (P): CB 32.786 32.786 32.566 0.220 RESID 101 (S): HA 4.126 4.126 4.235 -0.109 RESID 101 (S): C 173.214 173.214 174.297 -1.083 RESID 101 (S): CA 60.265 60.265 60.213 0.052 RESID 101 (S): CB 63.660 63.660 63.383 0.277 RESID 102 (L): N 121.389 121.389 121.732 -0.343 RESID 102 (L): HA 4.532 4.532 4.576 -0.044 RESID 102 (L): C 175.187 175.187 175.166 0.021 RESID 102 (L): CA 54.686 54.686 54.520 0.166 RESID 102 (L): CB 44.380 44.380 44.176 0.204 RESID 102 (L): H 7.179 7.179 7.388 -0.209 RESID 103 (I): HA 4.443 4.443 4.412 0.031 RESID 103 (I): C 175.490 175.490 175.681 -0.191 RESID 103 (I): CA 59.909 59.909 61.287 -1.378 RESID 103 (I): CB 39.678 39.678 40.043 -0.365 RESID 104 (S): N 120.807 120.807 120.852 -0.045 RESID 104 (S): HA 4.581 4.581 4.791 -0.210 RESID 104 (S): C 173.234 173.234 173.114 0.120 RESID 104 (S): CA 58.166 58.166 58.127 0.039 RESID 104 (S): CB 64.341 64.341 64.107 0.234 RESID 104 (S): H 8.471 8.471 8.467 0.004 RESID 105 (D): N 119.103 119.103 121.376 -2.273 RESID 105 (D): HA 4.649 4.649 4.888 -0.239 RESID 105 (D): C 174.991 174.991 174.906 0.085 RESID 105 (D): CA 53.734 53.734 53.231 0.503 RESID 105 (D): CB 42.477 42.477 43.647 -1.170 RESID 105 (D): H 8.060 8.060 8.089 -0.029 RESID 106 (N): N 116.036 116.036 119.310 -3.274 RESID 106 (N): HA 4.735 4.735 4.849 -0.114 RESID 106 (N): C 174.308 174.308 174.954 -0.646 RESID 106 (N): CA 53.780 53.780 52.615 1.165 RESID 106 (N): CB 39.022 39.022 38.680 0.342 RESID 106 (N): H 8.389 8.389 8.446 -0.057 RESID 107 (W): N 119.645 119.645 120.120 -0.475 RESID 107 (W): HA 4.829 4.829 4.587 0.242 RESID 107 (W): C 174.949 174.949 175.057 -0.108 RESID 107 (W): CA 56.192 56.192 56.332 -0.140 RESID 107 (W): CB 32.213 32.213 29.912 2.301 RESID 107 (W): H 7.846 7.846 8.088 -0.242 RESID 108 (K): HA 5.462 5.462 4.467 0.995 RESID 108 (K): C 174.986 174.986 174.657 0.329 RESID 108 (K): CA 56.196 56.196 55.455 0.741 RESID 108 (K): CB 36.215 36.215 35.601 0.614 RESID 109 (F): HA 5.545 5.545 5.334 0.211 RESID 109 (F): C 172.950 172.950 172.515 0.435 RESID 109 (F): CA 56.420 56.420 56.357 0.063 RESID 109 (F): CB 41.891 41.891 41.770 0.121 RESID 110 (F): N 115.390 115.390 114.479 0.911 RESID 110 (F): HA 6.032 6.032 5.266 0.766 RESID 110 (F): C 173.892 173.892 173.610 0.282 RESID 110 (F): CA 56.232 56.232 55.631 0.601 RESID 110 (F): CB 43.366 43.366 40.806 2.560 RESID 110 (F): H 9.267 9.267 7.715 1.552 RESID 111 (C): N 116.463 116.463 117.980 -1.517 RESID 111 (C): HA 5.061 5.061 4.908 0.153 RESID 111 (C): C 171.900 171.900 173.078 -1.178 RESID 111 (C): CA 53.852 53.852 57.830 -3.978 RESID 111 (C): CB 47.830 47.830 31.062 16.768 RESID 111 (C): H 9.274 9.274 9.170 0.104 RESID 112 (V): HA 5.202 5.202 5.088 0.114 RESID 112 (V): C 175.041 175.041 174.334 0.707 RESID 112 (V): CA 60.443 60.443 60.595 -0.152 RESID 112 (V): CB 36.577 36.577 36.028 0.549 RESID 112 (V): H 9.605 9.605 8.291 1.314 RESID 113 (C): HA 5.760 5.760 5.480 0.280 RESID 113 (C): C 173.601 173.601 173.580 0.021 RESID 113 (C): CA 52.821 52.821 57.538 -4.717 RESID 113 (C): CB 43.946 43.946 28.907 15.039 RESID 114 (S): N 117.968 117.968 118.779 -0.811 RESID 114 (S): HA 5.093 5.093 5.038 0.055 RESID 114 (S): C 172.267 172.267 172.640 -0.373 RESID 114 (S): CA 56.677 56.677 58.181 -1.504 RESID 114 (S): CB 66.795 66.795 65.840 0.955 RESID 114 (S): H 9.250 9.250 9.310 -0.060 RESID 115 (K): HA 4.106 4.106 4.488 -0.382 RESID 115 (K): C 174.527 174.527 174.509 0.018 RESID 115 (K): CA 55.922 55.922 55.245 0.677 RESID 115 (K): CB 34.009 34.009 36.344 -2.335 RESID 115 (K): H 8.705 8.705 8.420 0.285 RESID 116 (D): HA 4.191 4.191 4.504 -0.313 RESID 116 (D): C 176.002 176.002 176.621 -0.619 RESID 116 (D): CA 56.314 56.314 55.299 1.015 RESID 116 (D): CB 40.447 40.447 40.941 -0.494 RESID 117 (N): N 116.913 116.913 119.644 -2.731 RESID 117 (N): HA 4.439 4.439 4.185 0.254 RESID 117 (N): C 174.246 174.246 173.759 0.487 RESID 117 (N): CA 54.433 54.433 54.540 -0.107 RESID 117 (N): CB 38.182 38.182 38.100 0.082 RESID 117 (N): H 8.752 8.752 8.556 0.196 RESID 118 (E): N 116.615 116.615 118.043 -1.428 RESID 118 (E): HA 4.760 4.760 4.454 0.306 RESID 118 (E): C 177.397 177.397 176.092 1.305 RESID 118 (E): CA 54.309 54.309 54.943 -0.634 RESID 118 (E): CB 31.091 31.091 33.111 -2.020 RESID 118 (E): H 7.819 7.819 8.125 -0.306 RESID 119 (K): HA 4.165 4.165 4.141 0.024 RESID 119 (K): C 177.626 177.626 176.765 0.861 RESID 119 (K): CA 57.540 57.540 56.546 0.994 RESID 119 (K): CB 32.845 32.845 32.261 0.584 RESID 120 (K): HA 4.305 4.305 4.566 -0.261 RESID 120 (K): C 174.312 174.312 175.722 -1.410 RESID 120 (K): CA 57.106 57.106 55.468 1.638 RESID 120 (K): CB 33.188 33.188 33.842 -0.654 RESID 121 (L): HA 4.559 4.559 4.317 0.242 RESID 121 (L): C 174.893 174.893 175.020 -0.127 RESID 121 (L): CA 52.604 52.604 53.548 -0.944 RESID 121 (L): CB 39.606 39.606 42.927 -3.321 RESID 122 (V): HA 4.361 4.361 4.555 -0.194 RESID 122 (V): C 173.909 173.909 174.289 -0.380 RESID 122 (V): CA 62.028 62.028 61.196 0.832 RESID 122 (V): CB 33.594 33.594 33.619 -0.025 RESID 123 (F): HA 5.175 5.175 4.855 0.320 RESID 123 (F): C 173.230 173.230 173.124 0.106 RESID 123 (F): CA 56.314 56.314 56.294 0.020 RESID 123 (F): CB 40.832 40.832 41.599 -0.767 RESID 124 (T): N 121.688 121.688 123.719 -2.031 RESID 124 (T): HA 4.885 4.885 4.705 0.180 RESID 124 (T): C 170.874 170.874 172.200 -1.326 RESID 124 (T): CA 60.087 60.087 59.863 0.224 RESID 124 (T): CB 70.942 70.942 71.198 -0.256 RESID 124 (T): H 8.493 8.493 7.852 0.641 RESID 125 (V): N 125.781 125.781 121.682 4.099 RESID 125 (V): HA 4.516 4.516 5.005 -0.489 RESID 125 (V): C 173.796 173.796 172.700 1.096 RESID 125 (V): CA 59.792 59.792 58.465 1.327 RESID 125 (V): CB 33.234 33.234 35.366 -2.132 RESID 125 (V): H 8.275 8.275 7.884 0.391 RESID 126 (E): HA 4.889 4.889 4.725 0.164 RESID 126 (E): C 173.519 173.519 174.219 -0.700 RESID 126 (E): CA 53.966 53.966 54.138 -0.172 RESID 126 (E): CB 32.962 32.962 33.712 -0.750 RESID 126 (E): H 8.262 8.262 7.913 0.349 N HA C CA CB H RESID 3 (V): ----- -0.211 -0.177 0.924 0.494 ----- RESID 4 (K): 1.459 -0.012 -1.272 0.941 -0.187 0.126 RESID 5 (G): 0.305 ----- 1.227 0.703 ----- -0.183 RESID 6 (C): -6.784 0.299 -1.935 -3.083 21.233 -1.648 RESID 7 (D): ----- -0.350 0.133 -0.274 -0.711 ----- RESID 8 (F): ----- 0.287 -1.785 0.834 0.551 ----- RESID 9 (T): -7.662 0.169 -0.333 -1.485 0.248 0.406 RESID 10 (T): 3.026 -0.032 -2.532 -0.350 -3.583 -0.293 RESID 11 (S): -0.554 -0.347 0.004 -0.874 0.157 -0.793 RESID 12 (E): 5.182 0.112 -0.121 -1.135 -0.176 0.020 RESID 13 (S): -2.531 -0.288 1.957 -0.301 -0.478 -0.420 RESID 14 (T): -0.584 -0.170 -0.502 0.391 0.449 0.213 RESID 15 (I): 4.572 -0.324 1.806 1.956 1.808 0.416 RESID 16 (F): -3.249 0.062 1.147 0.879 0.488 0.049 RESID 17 (S): -2.272 -0.316 -0.262 0.523 -0.112 0.110 RESID 18 (K): 3.991 0.212 -0.974 0.654 -0.594 0.524 RESID 19 (G): 3.288 ----- -0.061 -0.406 ----- -0.001 RESID 20 (Y): 0.920 -0.177 -0.646 0.560 -0.406 -0.995 RESID 21 (S): -1.017 -0.238 0.048 -0.032 0.802 0.162 RESID 22 (I): 1.461 0.287 0.347 -1.035 0.124 -0.060 RESID 23 (N): ----- 0.143 -0.578 -0.868 0.086 ----- RESID 24 (E): 0.054 0.097 -0.972 -0.809 0.861 0.203 RESID 25 (I): ----- -0.027 -0.011 0.531 0.295 ----- RESID 26 (S): -1.315 0.374 -0.569 -0.385 0.179 -0.014 RESID 27 (N): 4.579 -0.132 1.105 0.740 0.553 -0.132 RESID 28 (K): 2.879 -0.191 1.751 2.220 0.062 0.786 RESID 29 (S): ----- 0.186 -0.616 -0.947 0.175 ----- RESID 30 (S): -4.004 0.328 -0.043 -2.386 0.284 -0.601 RESID 31 (N): 5.113 -0.019 0.499 1.358 0.477 0.396 RESID 32 (N): -1.855 0.010 -1.564 0.040 0.440 0.339 RESID 33 (Q): -4.531 0.443 -0.555 -2.256 0.510 -0.313 RESID 34 (Q): ----- -0.220 1.605 1.146 -0.114 -0.160 RESID 35 (D): ----- -0.477 0.843 1.200 -1.350 0.093 RESID 36 (I): -3.623 -0.178 -0.762 0.930 -0.301 0.202 RESID 37 (V): ----- -0.309 -0.775 0.777 -1.027 ----- RESID 38 (C): ----- 0.115 -2.155 -3.037 23.746 ----- RESID 39 (T): -0.099 0.172 0.663 -0.636 0.489 -0.336 RESID 40 (V): 3.572 -0.291 -0.401 0.703 -0.238 1.029 RESID 41 (K): ----- -0.032 -0.424 -0.810 -1.889 ----- RESID 42 (A): ----- -0.277 -0.391 0.291 0.547 ----- RESID 43 (H): ----- -0.034 -2.202 -2.028 -2.363 0.112 RESID 44 (A): ----- -0.128 -0.136 -0.473 -0.070 0.249 RESID 45 (N): -0.494 -0.567 -0.721 1.900 -1.183 -0.656 RESID 46 (D): -0.364 -0.194 0.040 1.593 0.071 -0.196 RESID 47 (L): 1.846 0.532 -1.069 -0.108 0.583 -0.352 RESID 48 (I): ----- 0.517 0.543 0.072 2.767 ----- RESID 49 (G): -8.620 ----- -2.207 2.171 ----- -0.497 RESID 50 (F): -1.543 0.304 -0.213 -0.814 0.064 0.312 RESID 51 (K): -1.269 0.116 1.596 -0.527 0.575 -0.146 RESID 52 (C): ----- -0.142 ----- -4.614 11.131 ----- RESID 53 (P): ----- -0.023 0.232 -0.270 -1.194 ----- RESID 54 (S): ----- -0.152 -0.607 1.178 0.304 ----- RESID 55 (N): -1.779 -0.090 -0.217 0.402 -1.877 0.307 RESID 56 (Y): 1.491 -0.034 1.047 0.078 -2.241 -0.125 RESID 57 (S): 1.750 0.104 -0.170 1.152 0.522 0.956 RESID 58 (V): 5.103 0.365 -0.349 0.984 0.629 -0.309 RESID 59 (E): ----- -0.286 ----- -0.027 -0.558 ----- RESID 60 (P): ----- 0.100 0.201 -0.396 1.661 ----- RESID 61 (H): ----- -0.225 -0.350 1.280 -2.473 ----- RESID 62 (D): ----- 0.344 ----- -1.772 -1.040 ----- RESID 63 (C): 2.380 -0.402 -3.403 -0.702 13.225 -1.765 RESID 64 (F): -1.131 -0.223 -0.037 0.046 3.308 0.308 RESID 65 (V): -0.921 0.181 0.922 1.081 -0.724 1.123 RESID 66 (S): 1.786 0.475 1.230 -0.230 1.780 0.065 RESID 67 (A): -11.508 -0.249 0.766 0.446 3.199 1.663 RESID 68 (F): -0.744 -0.195 0.063 0.543 -0.681 -0.094 RESID 69 (N): -3.067 0.276 -0.591 -1.437 0.190 -0.167 RESID 70 (L): -1.871 -0.007 0.534 -0.026 0.060 -0.355 RESID 71 (S): 1.808 0.177 -1.077 0.527 0.128 0.114 RESID 72 (G): -0.690 ----- -0.844 0.065 ----- 0.448 RESID 73 (K): -0.754 0.005 0.314 0.227 -0.137 0.183 RESID 74 (N): ----- -0.411 -0.088 1.021 0.459 ----- RESID 75 (E): -2.161 0.145 -0.131 -0.259 -0.203 0.579 RESID 76 (N): -0.975 -0.229 -0.398 0.174 0.308 -0.088 RESID 77 (L): 2.126 -0.453 0.880 1.769 -0.042 -0.018 RESID 78 (E): ----- -0.185 -0.461 0.911 1.065 ----- RESID 79 (N): -3.400 0.081 -0.859 -0.804 0.599 -0.306 RESID 80 (K): -0.268 0.130 -1.191 0.491 1.217 -0.123 RESID 81 (L): ----- -0.177 -0.153 0.458 -0.799 ----- RESID 82 (K): ----- -0.052 -0.074 0.292 -1.209 ----- RESID 83 (L): -4.320 -0.018 -0.324 0.482 -0.371 -0.241 RESID 84 (T): -1.949 0.145 -0.900 -0.667 -0.009 0.253 RESID 85 (N): -0.186 -0.254 -0.749 0.435 1.817 0.055 RESID 86 (I): ----- -0.140 1.286 1.371 -0.297 ----- RESID 87 (I): 3.103 -0.269 -0.034 0.221 1.528 0.256 RESID 88 (M): ----- -0.536 -0.712 -1.502 -0.922 ----- RESID 89 (D): ----- -0.180 1.164 -0.278 -1.904 ----- RESID 90 (H): ----- 0.112 -0.452 -0.635 -1.637 ----- RESID 91 (Y): ----- 0.197 2.215 -0.117 -0.882 ----- RESID 92 (N): -0.935 0.204 0.069 -0.359 0.357 -0.242 RESID 93 (N): 10.860 0.379 -0.542 -1.773 1.158 -0.044 RESID 94 (T): -2.043 -0.063 -0.857 1.328 0.120 0.341 RESID 95 (F): 1.660 -0.151 -0.026 -0.058 0.116 0.554 RESID 96 (Y): -4.446 0.435 1.037 -0.134 1.247 0.442 RESID 97 (S): -5.126 -0.598 -2.310 2.210 1.201 -0.425 RESID 98 (R): ----- 0.603 0.733 -0.422 0.183 ----- RESID 99 (L): ----- -0.343 ----- 1.233 -1.127 ----- RESID 100 (P): ----- 0.299 -1.240 -0.649 0.220 ----- RESID 101 (S): ----- -0.109 -1.083 0.052 0.277 ----- RESID 102 (L): -0.343 -0.044 0.021 0.166 0.204 -0.209 RESID 103 (I): ----- 0.031 -0.191 -1.378 -0.365 ----- RESID 104 (S): -0.045 -0.210 0.120 0.039 0.234 0.004 RESID 105 (D): -2.273 -0.239 0.085 0.503 -1.170 -0.029 RESID 106 (N): -3.274 -0.114 -0.646 1.165 0.342 -0.057 RESID 107 (W): -0.475 0.242 -0.108 -0.140 2.301 -0.242 RESID 108 (K): ----- 0.995 0.329 0.741 0.614 ----- RESID 109 (F): ----- 0.211 0.435 0.063 0.121 ----- RESID 110 (F): 0.911 0.766 0.282 0.601 2.560 1.552 RESID 111 (C): -1.517 0.153 -1.178 -3.978 16.768 0.104 RESID 112 (V): ----- 0.114 0.707 -0.152 0.549 1.314 RESID 113 (C): ----- 0.280 0.021 -4.717 15.039 ----- RESID 114 (S): -0.811 0.055 -0.373 -1.504 0.955 -0.060 RESID 115 (K): ----- -0.382 0.018 0.677 -2.335 0.285 RESID 116 (D): ----- -0.313 -0.619 1.015 -0.494 ----- RESID 117 (N): -2.731 0.254 0.487 -0.107 0.082 0.196 RESID 118 (E): -1.428 0.306 1.305 -0.634 -2.020 -0.306 RESID 119 (K): ----- 0.024 0.861 0.994 0.584 ----- RESID 120 (K): ----- -0.261 -1.410 1.638 -0.654 ----- RESID 121 (L): ----- 0.242 -0.127 -0.944 -3.321 ----- RESID 122 (V): ----- -0.194 -0.380 0.832 -0.025 ----- RESID 123 (F): ----- 0.320 0.106 0.020 -0.767 ----- RESID 124 (T): -2.031 0.180 -1.326 0.224 -0.256 0.641 RESID 125 (V): 4.099 -0.489 1.096 1.327 -2.132 0.391 RESID 126 (E): ----- 0.164 -0.700 -0.172 -0.750 0.349 DATA CS_STAT_INFO N RMS: 3.430 ppm Count: 76 Average Difference: 0.477 +/- 3.420 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 129 Average Difference: -0.002 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 121 Average Difference: 0.167 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 125 Average Difference: 0.009 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 4.044 ppm Count: 121 Average Difference: -0.809 +/- 3.979 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 83 Average Difference: -0.063 +/- 0.542 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.515 -0.346 RESID 2 (K): C 176.160 176.160 175.185 0.975 RESID 2 (K): CA 55.965 55.965 55.579 0.386 RESID 2 (K): CB 33.265 33.265 35.226 -1.961 RESID 3 (V): HA 3.913 3.913 4.209 -0.296 RESID 3 (V): C 175.820 175.820 175.630 0.190 RESID 3 (V): CA 62.488 62.488 61.347 1.141 RESID 3 (V): CB 32.780 32.780 32.776 0.003 RESID 4 (K): N 129.029 129.029 127.573 1.456 RESID 4 (K): HA 4.507 4.507 4.512 -0.005 RESID 4 (K): C 174.923 174.923 175.933 -1.010 RESID 4 (K): CA 57.303 57.303 56.309 0.994 RESID 4 (K): CB 32.251 32.251 32.164 0.087 RESID 4 (K): H 8.507 8.507 8.403 0.104 RESID 5 (G): N 110.242 110.242 109.833 0.409 RESID 5 (G): C 173.333 173.333 171.769 1.564 RESID 5 (G): CA 46.264 46.264 45.454 0.810 RESID 5 (G): H 8.138 8.138 8.168 -0.030 RESID 6 (C): N 114.306 114.306 120.097 -5.791 RESID 6 (C): HA 5.251 5.251 5.110 0.141 RESID 6 (C): C 170.891 170.891 172.994 -2.103 RESID 6 (C): CA 54.850 54.850 57.312 -2.462 RESID 6 (C): CB 51.150 51.150 29.423 21.727 RESID 6 (C): H 6.750 6.750 8.072 -1.322 RESID 7 (D): HA 4.748 4.748 4.910 -0.162 RESID 7 (D): C 175.607 175.607 175.526 0.081 RESID 7 (D): CA 52.238 52.238 52.596 -0.358 RESID 7 (D): CB 41.617 41.617 41.995 -0.378 RESID 8 (F): HA 4.877 4.877 4.584 0.293 RESID 8 (F): C 173.972 173.972 175.900 -1.928 RESID 8 (F): CA 59.455 59.455 58.713 0.742 RESID 8 (F): CB 39.219 39.219 39.154 0.066 RESID 9 (T): N 105.421 105.421 112.399 -6.978 RESID 9 (T): HA 4.611 4.611 4.513 0.098 RESID 9 (T): C 174.505 174.505 175.009 -0.504 RESID 9 (T): CA 61.988 61.988 63.193 -1.205 RESID 9 (T): CB 70.385 70.385 70.603 -0.218 RESID 9 (T): H 8.996 8.996 8.734 0.262 RESID 10 (T): N 118.757 118.757 116.738 2.019 RESID 10 (T): HA 4.526 4.526 4.623 -0.097 RESID 10 (T): C 171.202 171.202 173.816 -2.614 RESID 10 (T): CA 60.774 60.774 61.620 -0.846 RESID 10 (T): CB 68.040 68.040 72.022 -3.982 RESID 10 (T): H 7.199 7.199 7.662 -0.463 RESID 11 (S): N 117.117 117.117 118.564 -1.447 RESID 11 (S): HA 3.907 3.907 4.144 -0.237 RESID 11 (S): C 174.988 174.988 174.603 0.385 RESID 11 (S): CA 59.563 59.563 60.701 -1.138 RESID 11 (S): CB 63.599 63.599 63.538 0.061 RESID 11 (S): H 7.997 7.997 8.752 -0.755 RESID 12 (E): N 125.013 125.013 118.965 6.048 RESID 12 (E): HA 4.565 4.565 4.476 0.089 RESID 12 (E): C 175.108 175.108 175.425 -0.317 RESID 12 (E): CA 54.259 54.259 55.156 -0.897 RESID 12 (E): CB 28.928 28.928 28.364 0.564 RESID 12 (E): H 8.375 8.375 8.235 0.140 RESID 13 (S): N 114.959 114.959 117.004 -2.045 RESID 13 (S): HA 4.130 4.130 4.417 -0.287 RESID 13 (S): C 176.833 176.833 174.970 1.863 RESID 13 (S): CA 58.707 58.707 59.036 -0.329 RESID 13 (S): CB 63.598 63.598 64.401 -0.803 RESID 13 (S): H 7.879 7.879 8.244 -0.365 RESID 14 (T): N 117.688 117.688 117.802 -0.114 RESID 14 (T): HA 4.348 4.348 4.494 -0.146 RESID 14 (T): C 174.550 174.550 174.848 -0.298 RESID 14 (T): CA 62.435 62.435 62.167 0.268 RESID 14 (T): CB 69.114 69.114 68.812 0.302 RESID 14 (T): H 8.978 8.978 8.764 0.214 RESID 15 (I): N 118.851 118.851 114.400 4.451 RESID 15 (I): HA 4.038 4.038 4.388 -0.350 RESID 15 (I): C 175.389 175.389 173.480 1.909 RESID 15 (I): CA 62.700 62.700 60.734 1.966 RESID 15 (I): CB 41.447 41.447 39.699 1.748 RESID 15 (I): H 7.947 7.947 7.482 0.465 RESID 16 (F): N 116.409 116.409 120.043 -3.634 RESID 16 (F): HA 5.518 5.518 5.501 0.017 RESID 16 (F): C 176.700 176.700 175.876 0.824 RESID 16 (F): CA 57.462 57.462 56.738 0.724 RESID 16 (F): CB 42.712 42.712 42.052 0.660 RESID 16 (F): H 7.792 7.792 7.734 0.058 RESID 17 (S): N 114.126 114.126 116.242 -2.116 RESID 17 (S): HA 3.984 3.984 4.430 -0.446 RESID 17 (S): C 174.203 174.203 174.572 -0.369 RESID 17 (S): CA 61.176 61.176 60.285 0.891 RESID 17 (S): CB 63.438 63.438 64.045 -0.607 RESID 17 (S): H 8.666 8.666 8.574 0.092 RESID 18 (K): N 122.828 122.828 120.869 1.959 RESID 18 (K): HA 4.758 4.758 4.461 0.297 RESID 18 (K): C 174.029 174.029 174.543 -0.514 RESID 18 (K): CA 55.661 55.661 55.424 0.237 RESID 18 (K): CB 35.049 35.049 34.836 0.213 RESID 18 (K): H 8.031 8.031 7.296 0.735 RESID 19 (G): N 112.051 112.051 110.490 1.561 RESID 19 (G): C 172.307 172.307 172.586 -0.279 RESID 19 (G): CA 44.946 44.946 44.945 0.001 RESID 19 (G): H 8.092 8.092 8.000 0.092 RESID 20 (Y): N 120.060 120.060 118.925 1.135 RESID 20 (Y): HA 4.570 4.570 4.703 -0.133 RESID 20 (Y): C 173.557 173.557 174.765 -1.208 RESID 20 (Y): CA 57.512 57.512 57.187 0.325 RESID 20 (Y): CB 43.091 43.091 42.454 0.637 RESID 20 (Y): H 7.968 7.968 8.528 -0.560 RESID 21 (S): N 115.201 115.201 116.199 -0.998 RESID 21 (S): HA 4.562 4.562 4.762 -0.200 RESID 21 (S): C 176.172 176.172 176.147 0.025 RESID 21 (S): CA 56.537 56.537 55.527 1.010 RESID 21 (S): CB 65.257 65.257 64.893 0.364 RESID 21 (S): H 8.761 8.761 8.534 0.227 RESID 22 (I): N 122.867 122.867 121.338 1.529 RESID 22 (I): HA 4.159 4.159 3.906 0.253 RESID 22 (I): C 177.561 177.561 176.510 1.051 RESID 22 (I): CA 62.713 62.713 63.593 -0.880 RESID 22 (I): CB 37.855 37.855 37.840 0.015 RESID 22 (I): H 8.646 8.646 8.639 0.007 RESID 23 (N): HA 4.545 4.545 4.528 0.017 RESID 23 (N): C 176.647 176.647 177.536 -0.889 RESID 23 (N): CA 55.506 55.506 55.601 -0.095 RESID 23 (N): CB 38.453 38.453 38.643 -0.190 RESID 24 (E): N 118.601 118.601 119.071 -0.470 RESID 24 (E): HA 4.286 4.286 4.078 0.208 RESID 24 (E): C 177.998 177.998 178.352 -0.354 RESID 24 (E): CA 58.306 58.306 59.264 -0.958 RESID 24 (E): CB 30.658 30.658 29.649 1.009 RESID 24 (E): H 7.837 7.837 7.634 0.203 RESID 25 (I): HA 4.173 4.173 4.072 0.101 RESID 25 (I): C 176.641 176.641 176.479 0.162 RESID 25 (I): CA 62.612 62.612 62.937 -0.325 RESID 25 (I): CB 38.360 38.360 37.923 0.437 RESID 26 (S): N 116.293 116.293 114.583 1.710 RESID 26 (S): HA 4.663 4.663 4.507 0.156 RESID 26 (S): C 174.462 174.462 175.360 -0.898 RESID 26 (S): CA 58.392 58.392 58.522 -0.130 RESID 26 (S): CB 64.380 64.380 64.748 -0.368 RESID 26 (S): H 7.813 7.813 7.711 0.102 RESID 27 (N): N 121.919 121.919 122.824 -0.905 RESID 27 (N): HA 4.721 4.721 4.535 0.186 RESID 27 (N): C 175.869 175.869 174.564 1.305 RESID 27 (N): CA 54.010 54.010 53.584 0.426 RESID 27 (N): CB 38.640 38.640 36.808 1.832 RESID 27 (N): H 8.521 8.521 8.607 -0.086 RESID 28 (K): N 121.697 121.697 123.342 -1.645 RESID 28 (K): HA 4.360 4.360 4.029 0.331 RESID 28 (K): C 176.952 176.952 175.959 0.993 RESID 28 (K): CA 56.967 56.967 57.969 -1.002 RESID 28 (K): CB 32.730 32.730 31.596 1.134 RESID 28 (K): H 8.367 8.367 8.775 -0.408 RESID 29 (S): HA 4.498 4.498 4.476 0.022 RESID 29 (S): C 174.741 174.741 174.184 0.557 RESID 29 (S): CA 58.557 58.557 57.752 0.805 RESID 29 (S): CB 63.945 63.945 64.551 -0.606 RESID 30 (S): N 116.470 116.470 119.043 -2.573 RESID 30 (S): HA 4.429 4.429 4.447 -0.018 RESID 30 (S): C 174.467 174.467 176.045 -1.578 RESID 30 (S): CA 58.616 58.616 58.366 0.250 RESID 30 (S): CB 63.834 63.834 65.234 -1.400 RESID 30 (S): H 8.140 8.140 8.507 -0.367 RESID 31 (N): N 119.457 119.457 119.135 0.322 RESID 31 (N): HA 4.697 4.697 4.421 0.276 RESID 31 (N): C 174.930 174.930 176.075 -1.145 RESID 31 (N): CA 53.583 53.583 55.016 -1.433 RESID 31 (N): CB 38.733 38.733 37.420 1.313 RESID 31 (N): H 8.354 8.354 8.806 -0.452 RESID 32 (N): N 118.038 118.038 119.572 -1.534 RESID 32 (N): HA 4.698 4.698 4.720 -0.022 RESID 32 (N): C 174.979 174.979 175.503 -0.524 RESID 32 (N): CA 53.580 53.580 54.081 -0.501 RESID 32 (N): CB 38.810 38.810 37.822 0.989 RESID 32 (N): H 8.218 8.218 8.078 0.140 RESID 33 (Q): N 119.603 119.603 115.531 4.072 RESID 33 (Q): HA 4.353 4.353 4.313 0.040 RESID 33 (Q): C 175.735 175.735 175.869 -0.134 RESID 33 (Q): CA 55.883 55.883 57.322 -1.439 RESID 33 (Q): CB 29.131 29.131 29.095 0.036 RESID 33 (Q): H 8.337 8.337 7.944 0.393 RESID 34 (Q): HA 4.278 4.278 4.437 -0.159 RESID 34 (Q): C 175.170 175.170 174.631 0.539 RESID 34 (Q): CA 56.102 56.102 56.276 -0.174 RESID 34 (Q): CB 29.870 29.870 31.220 -1.349 RESID 34 (Q): H 8.087 8.087 7.848 0.239 RESID 35 (D): HA 4.720 4.720 5.422 -0.702 RESID 35 (D): C 175.810 175.810 175.134 0.676 RESID 35 (D): CA 54.292 54.292 53.115 1.177 RESID 35 (D): CB 41.462 41.462 43.786 -2.324 RESID 35 (D): H 8.033 8.033 7.790 0.243 RESID 36 (I): N 122.378 122.378 125.499 -3.121 RESID 36 (I): HA 4.064 4.064 4.409 -0.345 RESID 36 (I): C 173.823 173.823 174.652 -0.829 RESID 36 (I): CA 60.506 60.506 59.029 1.477 RESID 36 (I): CB 37.712 37.712 37.687 0.025 RESID 36 (I): H 8.421 8.421 8.619 -0.198 RESID 37 (V): HA 4.507 4.507 4.771 -0.264 RESID 37 (V): C 174.956 174.956 175.600 -0.644 RESID 37 (V): CA 61.535 61.535 60.839 0.696 RESID 37 (V): CB 32.932 32.932 33.538 -0.606 RESID 38 (C): HA 4.781 4.781 4.764 0.017 RESID 38 (C): C 172.106 172.106 174.470 -2.364 RESID 38 (C): CA 55.218 55.218 58.173 -2.955 RESID 38 (C): CB 49.957 49.957 26.619 23.337 RESID 39 (T): N 123.385 123.385 123.271 0.114 RESID 39 (T): HA 4.998 4.998 4.955 0.043 RESID 39 (T): C 174.687 174.687 174.135 0.552 RESID 39 (T): CA 61.514 61.514 62.241 -0.727 RESID 39 (T): CB 69.880 69.880 69.510 0.370 RESID 39 (T): H 8.229 8.229 8.595 -0.366 RESID 40 (V): N 125.782 125.782 123.089 2.693 RESID 40 (V): HA 4.280 4.280 4.658 -0.378 RESID 40 (V): C 173.622 173.622 174.002 -0.380 RESID 40 (V): CA 60.407 60.407 59.473 0.934 RESID 40 (V): CB 34.800 34.800 35.766 -0.966 RESID 40 (V): H 8.892 8.892 8.127 0.765 RESID 41 (K): HA 4.905 4.905 4.890 0.015 RESID 41 (K): C 175.624 175.624 176.163 -0.539 RESID 41 (K): CA 54.247 54.247 55.177 -0.930 RESID 41 (K): CB 31.902 31.902 33.280 -1.378 RESID 42 (A): HA 4.307 4.307 4.578 -0.271 RESID 42 (A): C 175.028 175.028 175.498 -0.470 RESID 42 (A): CA 51.544 51.544 51.236 0.307 RESID 42 (A): CB 22.233 22.233 21.230 1.003 RESID 43 (H): HA 4.779 4.779 4.796 -0.017 RESID 43 (H): C 172.767 172.767 175.550 -2.783 RESID 43 (H): CA 53.601 53.601 55.626 -2.025 RESID 43 (H): CB 31.299 31.299 33.847 -2.548 RESID 43 (H): H 8.722 8.722 8.613 0.109 RESID 44 (A): HA 4.040 4.040 4.129 -0.089 RESID 44 (A): C 178.087 178.087 177.798 0.289 RESID 44 (A): CA 53.862 53.862 54.350 -0.488 RESID 44 (A): CB 19.024 19.024 18.789 0.235 RESID 44 (A): H 8.468 8.468 8.095 0.373 RESID 45 (N): N 113.483 113.483 114.580 -1.097 RESID 45 (N): HA 4.342 4.342 4.793 -0.451 RESID 45 (N): C 174.441 174.441 174.426 0.015 RESID 45 (N): CA 55.328 55.328 53.127 2.201 RESID 45 (N): CB 38.679 38.679 39.695 -1.016 RESID 45 (N): H 7.356 7.356 8.594 -1.238 RESID 46 (D): N 120.941 120.941 120.058 0.883 RESID 46 (D): HA 4.591 4.591 4.764 -0.173 RESID 46 (D): C 175.724 175.724 175.900 -0.176 RESID 46 (D): CA 56.169 56.169 54.840 1.329 RESID 46 (D): CB 41.519 41.519 41.299 0.220 RESID 46 (D): H 7.959 7.959 8.343 -0.384 RESID 47 (L): N 123.735 123.735 121.683 2.052 RESID 47 (L): HA 4.976 4.976 4.431 0.545 RESID 47 (L): C 175.735 175.735 176.857 -1.122 RESID 47 (L): CA 54.691 54.691 54.800 -0.109 RESID 47 (L): CB 43.566 43.566 42.871 0.695 RESID 47 (L): H 8.156 8.156 8.505 -0.349 RESID 48 (I): HA 6.271 6.271 5.651 0.620 RESID 48 (I): C 175.979 175.979 175.509 0.470 RESID 48 (I): CA 58.953 58.953 59.092 -0.139 RESID 48 (I): CB 44.138 44.138 41.084 3.054 RESID 49 (G): N 102.726 102.726 111.236 -8.510 RESID 49 (G): C 169.506 169.506 171.844 -2.338 RESID 49 (G): CA 48.190 48.190 46.020 2.170 RESID 49 (G): H 7.900 7.900 8.501 -0.601 RESID 50 (F): N 111.884 111.884 113.585 -1.701 RESID 50 (F): HA 3.913 3.913 3.550 0.363 RESID 50 (F): C 171.823 171.823 171.887 -0.064 RESID 50 (F): CA 55.727 55.727 56.754 -1.027 RESID 50 (F): CB 41.029 41.029 39.962 1.067 RESID 50 (F): H 8.248 8.248 7.819 0.429 RESID 51 (K): N 117.924 117.924 119.105 -1.181 RESID 51 (K): HA 5.384 5.384 5.320 0.064 RESID 51 (K): C 176.140 176.140 174.569 1.571 RESID 51 (K): CA 54.421 54.421 54.963 -0.542 RESID 51 (K): CB 37.920 37.920 37.301 0.619 RESID 51 (K): H 7.857 7.857 7.958 -0.101 RESID 52 (C): HA 5.021 5.021 5.097 -0.076 RESID 52 (C): CA 52.191 52.191 56.816 -4.625 RESID 52 (C): CB 41.187 41.187 30.108 11.079 RESID 53 (P): HA 4.377 4.377 4.379 -0.002 RESID 53 (P): C 177.624 177.624 177.239 0.385 RESID 53 (P): CA 62.570 62.570 63.087 -0.517 RESID 53 (P): CB 31.256 31.256 32.351 -1.095 RESID 54 (S): HA 4.106 4.106 4.291 -0.185 RESID 54 (S): C 174.271 174.271 174.792 -0.521 RESID 54 (S): CA 61.221 61.221 60.380 0.841 RESID 54 (S): CB 63.243 63.243 63.068 0.175 RESID 55 (N): N 115.116 115.116 116.902 -1.786 RESID 55 (N): HA 4.673 4.673 4.804 -0.131 RESID 55 (N): C 174.556 174.556 174.602 -0.046 RESID 55 (N): CA 53.864 53.864 53.413 0.451 RESID 55 (N): CB 36.924 36.924 38.808 -1.884 RESID 55 (N): H 8.712 8.712 8.385 0.327 RESID 56 (Y): N 120.489 120.489 119.952 0.537 RESID 56 (Y): HA 4.692 4.692 4.594 0.098 RESID 56 (Y): C 176.019 176.019 175.053 0.966 RESID 56 (Y): CA 57.469 57.469 58.068 -0.599 RESID 56 (Y): CB 38.698 38.698 41.395 -2.697 RESID 56 (Y): H 7.637 7.637 7.641 -0.004 RESID 57 (S): N 117.381 117.381 114.964 2.417 RESID 57 (S): HA 4.915 4.915 4.831 0.084 RESID 57 (S): C 173.649 173.649 173.823 -0.174 RESID 57 (S): CA 57.586 57.586 56.664 0.922 RESID 57 (S): CB 64.766 64.766 64.334 0.432 RESID 57 (S): H 9.323 9.323 8.367 0.956 RESID 58 (V): N 125.696 125.696 121.192 4.504 RESID 58 (V): HA 4.812 4.812 4.662 0.150 RESID 58 (V): C 174.911 174.911 175.348 -0.437 RESID 58 (V): CA 61.889 61.889 60.859 1.030 RESID 58 (V): CB 33.185 33.185 32.970 0.215 RESID 58 (V): H 8.474 8.474 8.699 -0.225 RESID 59 (E): HA 4.660 4.660 4.956 -0.296 RESID 59 (E): CA 52.599 52.599 52.732 -0.133 RESID 59 (E): CB 32.910 32.910 33.725 -0.815 RESID 60 (P): HA 4.700 4.700 4.654 0.046 RESID 60 (P): C 176.708 176.708 176.344 0.364 RESID 60 (P): CA 62.731 62.731 63.051 -0.320 RESID 60 (P): CB 34.006 34.006 32.409 1.597 RESID 61 (H): HA 4.363 4.363 4.648 -0.285 RESID 61 (H): C 174.320 174.320 174.819 -0.499 RESID 61 (H): CA 58.473 58.473 58.225 0.248 RESID 61 (H): CB 28.515 28.515 31.232 -2.717 RESID 62 (D): HA 5.043 5.043 4.725 0.318 RESID 62 (D): CA 51.338 51.338 53.164 -1.826 RESID 62 (D): CB 38.510 38.510 39.526 -1.016 RESID 63 (C): N 120.346 120.346 117.955 2.391 RESID 63 (C): HA 4.223 4.223 4.662 -0.439 RESID 63 (C): C 171.976 171.976 175.452 -3.476 RESID 63 (C): CA 59.504 59.504 60.296 -0.792 RESID 63 (C): CB 41.081 41.081 27.895 13.186 RESID 63 (C): H 6.446 6.446 8.256 -1.810 RESID 64 (F): N 116.155 116.155 117.077 -0.922 RESID 64 (F): HA 4.220 4.220 4.461 -0.241 RESID 64 (F): C 177.110 177.110 176.980 0.130 RESID 64 (F): CA 59.591 59.591 59.602 -0.011 RESID 64 (F): CB 41.149 41.149 38.004 3.145 RESID 64 (F): H 7.697 7.697 7.557 0.140 RESID 65 (V): N 119.794 119.794 119.682 0.112 RESID 65 (V): HA 3.965 3.965 3.816 0.149 RESID 65 (V): C 176.948 176.948 175.745 1.203 RESID 65 (V): CA 66.963 66.963 65.798 1.165 RESID 65 (V): CB 31.084 31.084 31.569 -0.485 RESID 65 (V): H 8.449 8.449 7.199 1.250 RESID 66 (S): N 113.648 113.648 109.562 4.086 RESID 66 (S): HA 5.041 5.041 4.398 0.643 RESID 66 (S): C 173.905 173.905 172.224 1.681 RESID 66 (S): CA 56.701 56.701 57.787 -1.086 RESID 66 (S): CB 65.738 65.738 63.842 1.896 RESID 66 (S): H 7.706 7.706 7.444 0.262 RESID 67 (A): N 115.370 115.370 126.394 -11.024 RESID 67 (A): HA 4.044 4.044 4.306 -0.262 RESID 67 (A): C 175.316 175.316 174.466 0.850 RESID 67 (A): CA 52.122 52.122 51.766 0.356 RESID 67 (A): CB 23.827 23.827 20.545 3.282 RESID 67 (A): H 9.280 9.280 7.644 1.636 RESID 68 (F): N 116.820 116.820 117.552 -0.732 RESID 68 (F): HA 4.999 4.999 5.105 -0.106 RESID 68 (F): C 176.533 176.533 176.558 -0.025 RESID 68 (F): CA 57.538 57.538 57.023 0.515 RESID 68 (F): CB 38.964 38.964 39.425 -0.461 RESID 68 (F): H 8.520 8.520 8.647 -0.127 RESID 69 (N): N 118.203 118.203 120.799 -2.596 RESID 69 (N): HA 5.042 5.042 4.907 0.135 RESID 69 (N): C 176.820 176.820 177.515 -0.695 RESID 69 (N): CA 51.036 51.036 52.641 -1.605 RESID 69 (N): CB 39.494 39.494 39.259 0.235 RESID 69 (N): H 8.498 8.498 8.765 -0.267 RESID 70 (L): N 118.189 118.189 120.349 -2.160 RESID 70 (L): HA 4.279 4.279 4.352 -0.073 RESID 70 (L): C 178.484 178.484 177.687 0.797 RESID 70 (L): CA 57.764 57.764 57.865 -0.101 RESID 70 (L): CB 41.638 41.638 41.520 0.118 RESID 70 (L): H 8.514 8.514 8.827 -0.313 RESID 71 (S): N 113.939 113.939 113.311 0.628 RESID 71 (S): HA 4.572 4.572 4.476 0.096 RESID 71 (S): C 174.682 174.682 175.433 -0.751 RESID 71 (S): CA 58.758 58.758 58.794 -0.035 RESID 71 (S): CB 63.762 63.762 63.184 0.578 RESID 71 (S): H 8.049 8.049 7.899 0.150 RESID 72 (G): N 109.936 109.936 109.673 0.263 RESID 72 (G): C 173.549 173.549 173.217 0.332 RESID 72 (G): CA 45.638 45.638 45.672 -0.034 RESID 72 (G): H 8.641 8.641 8.000 0.641 RESID 73 (K): N 119.884 119.884 119.115 0.769 RESID 73 (K): HA 4.553 4.553 4.479 0.074 RESID 73 (K): C 175.750 175.750 175.279 0.471 RESID 73 (K): CA 54.658 54.658 54.980 -0.322 RESID 73 (K): CB 33.741 33.741 33.743 -0.002 RESID 73 (K): H 7.738 7.738 7.830 -0.092 RESID 74 (N): HA 4.520 4.520 4.921 -0.401 RESID 74 (N): C 174.680 174.680 174.890 -0.210 RESID 74 (N): CA 54.232 54.232 53.053 1.179 RESID 74 (N): CB 39.327 39.327 38.625 0.702 RESID 75 (E): N 124.834 124.834 126.308 -1.474 RESID 75 (E): HA 4.598 4.598 4.426 0.172 RESID 75 (E): C 174.547 174.547 175.538 -0.991 RESID 75 (E): CA 54.887 54.887 55.244 -0.357 RESID 75 (E): CB 32.908 32.908 34.346 -1.438 RESID 75 (E): H 8.835 8.835 8.044 0.791 RESID 76 (N): N 121.549 121.549 120.842 0.707 RESID 76 (N): HA 4.675 4.675 4.664 0.011 RESID 76 (N): C 175.670 175.670 176.034 -0.364 RESID 76 (N): CA 54.120 54.120 54.208 -0.088 RESID 76 (N): CB 39.042 39.042 38.767 0.275 RESID 76 (N): H 8.580 8.580 8.715 -0.135 RESID 77 (L): N 125.808 125.808 123.024 2.784 RESID 77 (L): HA 4.107 4.107 4.586 -0.479 RESID 77 (L): C 178.104 178.104 177.151 0.953 RESID 77 (L): CA 55.991 55.991 53.905 2.086 RESID 77 (L): CB 42.384 42.384 42.059 0.325 RESID 77 (L): H 8.610 8.610 8.122 0.488 RESID 78 (E): HA 4.016 4.016 4.178 -0.162 RESID 78 (E): C 176.833 176.833 176.936 -0.103 RESID 78 (E): CA 59.650 59.650 58.795 0.855 RESID 78 (E): CB 29.684 29.684 28.808 0.876 RESID 79 (N): N 114.719 114.719 117.189 -2.470 RESID 79 (N): HA 4.564 4.564 4.439 0.125 RESID 79 (N): C 175.510 175.510 176.322 -0.812 RESID 79 (N): CA 54.392 54.392 55.064 -0.672 RESID 79 (N): CB 38.718 38.718 37.679 1.039 RESID 79 (N): H 8.257 8.257 8.484 -0.227 RESID 80 (K): N 118.906 118.906 120.657 -1.751 RESID 80 (K): HA 4.293 4.293 4.124 0.169 RESID 80 (K): C 175.748 175.748 176.605 -0.857 RESID 80 (K): CA 57.765 57.765 57.873 -0.108 RESID 80 (K): CB 34.345 34.345 33.069 1.276 RESID 80 (K): H 7.818 7.818 7.750 0.068 RESID 81 (L): HA 4.150 4.150 4.300 -0.150 RESID 81 (L): C 174.688 174.688 174.778 -0.090 RESID 81 (L): CA 54.522 54.522 54.065 0.457 RESID 81 (L): CB 43.063 43.063 44.148 -1.085 RESID 82 (K): HA 4.169 4.169 4.240 -0.071 RESID 82 (K): C 175.701 175.701 175.931 -0.230 RESID 82 (K): CA 56.168 56.168 55.941 0.227 RESID 82 (K): CB 30.017 30.017 31.272 -1.255 RESID 83 (L): N 120.762 120.762 125.599 -4.837 RESID 83 (L): HA 4.420 4.420 4.425 -0.005 RESID 83 (L): C 177.184 177.184 177.498 -0.314 RESID 83 (L): CA 55.219 55.219 55.169 0.050 RESID 83 (L): CB 42.311 42.311 42.629 -0.318 RESID 83 (L): H 7.485 7.485 7.734 -0.249 RESID 84 (T): N 110.955 110.955 113.228 -2.273 RESID 84 (T): HA 4.712 4.712 4.550 0.162 RESID 84 (T): C 173.001 173.001 173.415 -0.414 RESID 84 (T): CA 59.883 59.883 60.632 -0.749 RESID 84 (T): CB 71.825 71.825 72.374 -0.549 RESID 84 (T): H 8.519 8.519 8.383 0.136 RESID 85 (N): N 117.589 117.589 116.760 0.829 RESID 85 (N): HA 4.146 4.146 4.397 -0.251 RESID 85 (N): C 173.572 173.572 174.356 -0.784 RESID 85 (N): CA 54.319 54.319 53.990 0.329 RESID 85 (N): CB 38.908 38.908 37.027 1.881 RESID 85 (N): H 8.850 8.850 8.832 0.018 RESID 86 (I): HA 4.292 4.292 4.454 -0.162 RESID 86 (I): C 177.346 177.346 175.908 1.438 RESID 86 (I): CA 62.807 62.807 61.598 1.209 RESID 86 (I): CB 38.699 38.699 38.849 -0.150 RESID 87 (I): N 131.807 131.807 128.947 2.860 RESID 87 (I): HA 4.255 4.255 4.517 -0.262 RESID 87 (I): C 174.493 174.493 174.409 0.084 RESID 87 (I): CA 60.152 60.152 59.992 0.161 RESID 87 (I): CB 41.110 41.110 39.366 1.744 RESID 87 (I): H 9.166 9.166 8.985 0.181 RESID 88 (M): HA 4.017 4.017 4.541 -0.524 RESID 88 (M): C 173.613 173.613 174.322 -0.709 RESID 88 (M): CA 53.287 53.287 54.793 -1.506 RESID 88 (M): CB 33.478 33.478 34.541 -1.063 RESID 89 (D): HA 4.697 4.697 4.834 -0.137 RESID 89 (D): C 176.750 176.750 175.936 0.814 RESID 89 (D): CA 52.101 52.101 52.780 -0.679 RESID 89 (D): CB 40.191 40.191 41.408 -1.217 RESID 90 (H): HA 4.441 4.441 4.364 0.077 RESID 90 (H): C 175.625 175.625 176.023 -0.398 RESID 90 (H): CA 58.254 58.254 58.714 -0.460 RESID 90 (H): CB 28.579 28.579 30.241 -1.662 RESID 91 (Y): HA 4.440 4.440 4.301 0.139 RESID 91 (Y): C 177.915 177.915 175.993 1.922 RESID 91 (Y): CA 60.760 60.760 61.294 -0.534 RESID 91 (Y): CB 38.067 38.067 38.664 -0.597 RESID 92 (N): N 113.661 113.661 113.203 0.458 RESID 92 (N): HA 4.773 4.773 4.408 0.365 RESID 92 (N): C 174.762 174.762 174.727 0.035 RESID 92 (N): CA 52.615 52.615 52.577 0.038 RESID 92 (N): CB 39.282 39.282 38.109 1.173 RESID 92 (N): H 7.713 7.713 8.469 -0.756 RESID 93 (N): N 125.176 125.176 114.450 10.726 RESID 93 (N): HA 4.709 4.709 4.347 0.362 RESID 93 (N): C 172.729 172.729 173.229 -0.500 RESID 93 (N): CA 52.735 52.735 54.384 -1.649 RESID 93 (N): CB 37.961 37.961 36.611 1.350 RESID 93 (N): H 7.804 7.804 7.879 -0.075 RESID 94 (T): N 109.900 109.900 112.299 -2.399 RESID 94 (T): HA 4.852 4.852 4.980 -0.128 RESID 94 (T): C 170.824 170.824 171.883 -1.059 RESID 94 (T): CA 61.817 61.817 60.281 1.536 RESID 94 (T): CB 71.074 71.074 71.241 -0.167 RESID 94 (T): H 7.654 7.654 7.301 0.353 RESID 95 (F): N 126.721 126.721 125.434 1.287 RESID 95 (F): HA 5.108 5.108 5.356 -0.248 RESID 95 (F): C 174.143 174.143 174.170 -0.027 RESID 95 (F): CA 55.569 55.569 55.508 0.061 RESID 95 (F): CB 42.793 42.793 42.704 0.089 RESID 95 (F): H 8.166 8.166 7.590 0.576 RESID 96 (Y): N 115.709 115.709 120.229 -4.520 RESID 96 (Y): HA 6.067 6.067 5.679 0.388 RESID 96 (Y): C 175.734 175.734 174.734 1.000 RESID 96 (Y): CA 56.432 56.432 56.592 -0.160 RESID 96 (Y): CB 44.167 44.167 42.864 1.303 RESID 96 (Y): H 9.149 9.149 8.651 0.498 RESID 97 (S): N 109.503 109.503 114.673 -5.170 RESID 97 (S): HA 4.430 4.430 5.315 -0.885 RESID 97 (S): C 170.684 170.684 173.010 -2.326 RESID 97 (S): CA 59.324 59.324 57.096 2.228 RESID 97 (S): CB 66.341 66.341 65.439 0.902 RESID 97 (S): H 8.921 8.921 9.375 -0.454 RESID 98 (R): HA 5.394 5.394 4.804 0.590 RESID 98 (R): C 175.850 175.850 175.064 0.786 RESID 98 (R): CA 54.176 54.176 54.615 -0.439 RESID 98 (R): CB 33.127 33.127 33.211 -0.084 RESID 99 (L): HA 4.330 4.330 4.708 -0.378 RESID 99 (L): CA 53.806 53.806 52.748 1.058 RESID 99 (L): CB 40.903 40.903 42.004 -1.101 RESID 100 (P): HA 4.676 4.676 4.365 0.311 RESID 100 (P): C 175.744 175.744 176.988 -1.244 RESID 100 (P): CA 62.289 62.289 63.162 -0.873 RESID 100 (P): CB 32.786 32.786 32.667 0.118 RESID 101 (S): HA 4.126 4.126 4.331 -0.205 RESID 101 (S): C 173.214 173.214 173.799 -0.585 RESID 101 (S): CA 60.265 60.265 59.852 0.413 RESID 101 (S): CB 63.660 63.660 63.501 0.160 RESID 102 (L): N 121.389 121.389 122.384 -0.995 RESID 102 (L): HA 4.532 4.532 4.542 -0.010 RESID 102 (L): C 175.187 175.187 175.306 -0.119 RESID 102 (L): CA 54.686 54.686 54.501 0.186 RESID 102 (L): CB 44.380 44.380 43.876 0.504 RESID 102 (L): H 7.179 7.179 7.389 -0.210 RESID 103 (I): HA 4.443 4.443 4.472 -0.029 RESID 103 (I): C 175.490 175.490 175.647 -0.157 RESID 103 (I): CA 59.909 59.909 61.363 -1.454 RESID 103 (I): CB 39.678 39.678 39.056 0.622 RESID 104 (S): N 120.807 120.807 119.646 1.161 RESID 104 (S): HA 4.581 4.581 4.602 -0.021 RESID 104 (S): C 173.234 173.234 174.148 -0.914 RESID 104 (S): CA 58.166 58.166 57.900 0.266 RESID 104 (S): CB 64.341 64.341 64.057 0.284 RESID 104 (S): H 8.471 8.471 8.319 0.152 RESID 105 (D): N 119.103 119.103 122.470 -3.367 RESID 105 (D): HA 4.649 4.649 4.743 -0.094 RESID 105 (D): C 174.991 174.991 175.688 -0.697 RESID 105 (D): CA 53.734 53.734 54.143 -0.409 RESID 105 (D): CB 42.477 42.477 42.447 0.031 RESID 105 (D): H 8.060 8.060 7.908 0.152 RESID 106 (N): N 116.036 116.036 119.164 -3.128 RESID 106 (N): HA 4.735 4.735 4.765 -0.030 RESID 106 (N): C 174.308 174.308 175.246 -0.938 RESID 106 (N): CA 53.780 53.780 52.872 0.908 RESID 106 (N): CB 39.022 39.022 38.511 0.511 RESID 106 (N): H 8.389 8.389 8.426 -0.037 RESID 107 (W): N 119.645 119.645 120.998 -1.353 RESID 107 (W): HA 4.829 4.829 4.681 0.148 RESID 107 (W): C 174.949 174.949 175.034 -0.085 RESID 107 (W): CA 56.192 56.192 57.052 -0.860 RESID 107 (W): CB 32.213 32.213 29.972 2.241 RESID 107 (W): H 7.846 7.846 8.250 -0.404 RESID 108 (K): HA 5.462 5.462 4.686 0.776 RESID 108 (K): C 174.986 174.986 174.650 0.336 RESID 108 (K): CA 56.196 56.196 54.852 1.344 RESID 108 (K): CB 36.215 36.215 36.420 -0.205 RESID 109 (F): HA 5.545 5.545 5.463 0.082 RESID 109 (F): C 172.950 172.950 172.606 0.344 RESID 109 (F): CA 56.420 56.420 56.455 -0.035 RESID 109 (F): CB 41.891 41.891 42.386 -0.495 RESID 110 (F): N 115.390 115.390 114.241 1.149 RESID 110 (F): HA 6.032 6.032 5.176 0.856 RESID 110 (F): C 173.892 173.892 173.660 0.232 RESID 110 (F): CA 56.232 56.232 55.648 0.584 RESID 110 (F): CB 43.366 43.366 41.027 2.339 RESID 110 (F): H 9.267 9.267 7.670 1.597 RESID 111 (C): N 116.463 116.463 117.231 -0.768 RESID 111 (C): HA 5.061 5.061 5.005 0.056 RESID 111 (C): C 171.900 171.900 173.089 -1.189 RESID 111 (C): CA 53.852 53.852 57.586 -3.734 RESID 111 (C): CB 47.830 47.830 31.562 16.268 RESID 111 (C): H 9.274 9.274 8.736 0.538 RESID 112 (V): HA 5.202 5.202 5.218 -0.016 RESID 112 (V): C 175.041 175.041 174.426 0.615 RESID 112 (V): CA 60.443 60.443 60.350 0.093 RESID 112 (V): CB 36.577 36.577 36.208 0.369 RESID 112 (V): H 9.605 9.605 8.317 1.288 RESID 113 (C): HA 5.760 5.760 5.539 0.221 RESID 113 (C): C 173.601 173.601 173.893 -0.292 RESID 113 (C): CA 52.821 52.821 57.581 -4.760 RESID 113 (C): CB 43.946 43.946 30.113 13.833 RESID 114 (S): N 117.968 117.968 118.249 -0.281 RESID 114 (S): HA 5.093 5.093 5.033 0.060 RESID 114 (S): C 172.267 172.267 172.515 -0.248 RESID 114 (S): CA 56.677 56.677 58.133 -1.456 RESID 114 (S): CB 66.795 66.795 65.415 1.380 RESID 114 (S): H 9.250 9.250 9.307 -0.057 RESID 115 (K): HA 4.106 4.106 4.421 -0.315 RESID 115 (K): C 174.527 174.527 174.285 0.242 RESID 115 (K): CA 55.922 55.922 55.377 0.545 RESID 115 (K): CB 34.009 34.009 36.023 -2.014 RESID 115 (K): H 8.705 8.705 8.486 0.219 RESID 116 (D): HA 4.191 4.191 4.526 -0.335 RESID 116 (D): C 176.002 176.002 176.698 -0.696 RESID 116 (D): CA 56.314 56.314 55.311 1.003 RESID 116 (D): CB 40.447 40.447 40.978 -0.531 RESID 117 (N): N 116.913 116.913 119.138 -2.225 RESID 117 (N): HA 4.439 4.439 4.193 0.246 RESID 117 (N): C 174.246 174.246 173.517 0.729 RESID 117 (N): CA 54.433 54.433 54.563 -0.130 RESID 117 (N): CB 38.182 38.182 38.056 0.126 RESID 117 (N): H 8.752 8.752 8.600 0.152 RESID 118 (E): N 116.615 116.615 118.131 -1.516 RESID 118 (E): HA 4.760 4.760 4.482 0.278 RESID 118 (E): C 177.397 177.397 175.846 1.551 RESID 118 (E): CA 54.309 54.309 55.402 -1.093 RESID 118 (E): CB 31.091 31.091 33.290 -2.199 RESID 118 (E): H 7.819 7.819 8.219 -0.400 RESID 119 (K): HA 4.165 4.165 4.164 0.001 RESID 119 (K): C 177.626 177.626 176.492 1.134 RESID 119 (K): CA 57.540 57.540 57.089 0.451 RESID 119 (K): CB 32.845 32.845 32.899 -0.054 RESID 120 (K): HA 4.305 4.305 4.543 -0.238 RESID 120 (K): C 174.312 174.312 175.446 -1.134 RESID 120 (K): CA 57.106 57.106 55.368 1.738 RESID 120 (K): CB 33.188 33.188 34.275 -1.087 RESID 121 (L): HA 4.559 4.559 4.322 0.237 RESID 121 (L): C 174.893 174.893 175.063 -0.170 RESID 121 (L): CA 52.604 52.604 53.556 -0.952 RESID 121 (L): CB 39.606 39.606 42.726 -3.120 RESID 122 (V): HA 4.361 4.361 4.646 -0.285 RESID 122 (V): C 173.909 173.909 174.405 -0.496 RESID 122 (V): CA 62.028 62.028 61.047 0.981 RESID 122 (V): CB 33.594 33.594 33.841 -0.247 RESID 123 (F): HA 5.175 5.175 4.859 0.316 RESID 123 (F): C 173.230 173.230 172.971 0.259 RESID 123 (F): CA 56.314 56.314 56.100 0.214 RESID 123 (F): CB 40.832 40.832 41.269 -0.437 RESID 124 (T): N 121.688 121.688 123.437 -1.749 RESID 124 (T): HA 4.885 4.885 4.682 0.203 RESID 124 (T): C 170.874 170.874 172.072 -1.198 RESID 124 (T): CA 60.087 60.087 59.434 0.653 RESID 124 (T): CB 70.942 70.942 71.085 -0.143 RESID 124 (T): H 8.493 8.493 8.232 0.261 RESID 125 (V): N 125.781 125.781 121.273 4.508 RESID 125 (V): HA 4.516 4.516 5.095 -0.579 RESID 125 (V): C 173.796 173.796 172.957 0.839 RESID 125 (V): CA 59.792 59.792 58.205 1.587 RESID 125 (V): CB 33.234 33.234 35.178 -1.944 RESID 125 (V): H 8.275 8.275 7.841 0.434 RESID 126 (E): HA 4.889 4.889 4.892 -0.003 RESID 126 (E): C 173.519 173.519 174.370 -0.851 RESID 126 (E): CA 53.966 53.966 54.174 -0.208 RESID 126 (E): CB 32.962 32.962 33.538 -0.576 RESID 126 (E): H 8.262 8.262 7.957 0.305 N HA C CA CB H RESID 3 (V): ----- -0.296 0.190 1.141 0.003 ----- RESID 4 (K): 1.456 -0.005 -1.010 0.994 0.087 0.104 RESID 5 (G): 0.409 ----- 1.564 0.810 ----- -0.030 RESID 6 (C): -5.791 0.141 -2.103 -2.462 21.727 -1.322 RESID 7 (D): ----- -0.162 0.081 -0.358 -0.378 ----- RESID 8 (F): ----- 0.293 -1.928 0.742 0.066 ----- RESID 9 (T): -6.978 0.098 -0.504 -1.205 -0.218 0.262 RESID 10 (T): 2.019 -0.097 -2.614 -0.846 -3.982 -0.463 RESID 11 (S): -1.447 -0.237 0.385 -1.138 0.061 -0.755 RESID 12 (E): 6.048 0.089 -0.317 -0.897 0.564 0.140 RESID 13 (S): -2.045 -0.287 1.863 -0.329 -0.803 -0.365 RESID 14 (T): -0.114 -0.146 -0.298 0.268 0.302 0.214 RESID 15 (I): 4.451 -0.350 1.909 1.966 1.748 0.465 RESID 16 (F): -3.634 0.017 0.824 0.724 0.660 0.058 RESID 17 (S): -2.116 -0.446 -0.369 0.891 -0.607 0.092 RESID 18 (K): 1.959 0.297 -0.514 0.237 0.213 0.735 RESID 19 (G): 1.561 ----- -0.279 0.001 ----- 0.092 RESID 20 (Y): 1.135 -0.133 -1.208 0.325 0.637 -0.560 RESID 21 (S): -0.998 -0.200 0.025 1.010 0.364 0.227 RESID 22 (I): 1.529 0.253 1.051 -0.880 0.015 0.007 RESID 23 (N): ----- 0.017 -0.889 -0.095 -0.190 ----- RESID 24 (E): -0.470 0.208 -0.354 -0.958 1.009 0.203 RESID 25 (I): ----- 0.101 0.162 -0.325 0.437 ----- RESID 26 (S): 1.710 0.156 -0.898 -0.130 -0.368 0.102 RESID 27 (N): -0.905 0.186 1.305 0.426 1.832 -0.086 RESID 28 (K): -1.645 0.331 0.993 -1.002 1.134 -0.408 RESID 29 (S): ----- 0.022 0.557 0.805 -0.606 ----- RESID 30 (S): -2.573 -0.018 -1.578 0.250 -1.400 -0.367 RESID 31 (N): 0.322 0.276 -1.145 -1.433 1.313 -0.452 RESID 32 (N): -1.534 -0.022 -0.524 -0.501 0.989 0.140 RESID 33 (Q): 4.072 0.040 -0.134 -1.439 0.036 0.393 RESID 34 (Q): ----- -0.159 0.539 -0.174 -1.349 0.239 RESID 35 (D): ----- -0.702 0.676 1.177 -2.324 0.243 RESID 36 (I): -3.121 -0.345 -0.829 1.477 0.025 -0.198 RESID 37 (V): ----- -0.264 -0.644 0.696 -0.606 ----- RESID 38 (C): ----- 0.017 -2.364 -2.955 23.337 ----- RESID 39 (T): 0.114 0.043 0.552 -0.727 0.370 -0.366 RESID 40 (V): 2.693 -0.378 -0.380 0.934 -0.966 0.765 RESID 41 (K): ----- 0.015 -0.539 -0.930 -1.378 ----- RESID 42 (A): ----- -0.271 -0.470 0.307 1.003 ----- RESID 43 (H): ----- -0.017 -2.783 -2.025 -2.548 0.109 RESID 44 (A): ----- -0.089 0.289 -0.488 0.235 0.373 RESID 45 (N): -1.097 -0.451 0.015 2.201 -1.016 -1.238 RESID 46 (D): 0.883 -0.173 -0.176 1.329 0.220 -0.384 RESID 47 (L): 2.052 0.545 -1.122 -0.109 0.695 -0.349 RESID 48 (I): ----- 0.620 0.470 -0.139 3.054 ----- RESID 49 (G): -8.510 ----- -2.338 2.170 ----- -0.601 RESID 50 (F): -1.701 0.363 -0.064 -1.027 1.067 0.429 RESID 51 (K): -1.181 0.064 1.571 -0.542 0.619 -0.101 RESID 52 (C): ----- -0.076 ----- -4.625 11.079 ----- RESID 53 (P): ----- -0.002 0.385 -0.517 -1.095 ----- RESID 54 (S): ----- -0.185 -0.521 0.841 0.175 ----- RESID 55 (N): -1.786 -0.131 -0.046 0.451 -1.884 0.327 RESID 56 (Y): 0.537 0.098 0.966 -0.599 -2.697 -0.004 RESID 57 (S): 2.417 0.084 -0.174 0.922 0.432 0.956 RESID 58 (V): 4.504 0.150 -0.437 1.030 0.215 -0.225 RESID 59 (E): ----- -0.296 ----- -0.133 -0.815 ----- RESID 60 (P): ----- 0.046 0.364 -0.320 1.597 ----- RESID 61 (H): ----- -0.285 -0.499 0.248 -2.717 ----- RESID 62 (D): ----- 0.318 ----- -1.826 -1.016 ----- RESID 63 (C): 2.391 -0.439 -3.476 -0.792 13.186 -1.810 RESID 64 (F): -0.922 -0.241 0.130 -0.011 3.145 0.140 RESID 65 (V): 0.112 0.149 1.203 1.165 -0.485 1.250 RESID 66 (S): 4.086 0.643 1.681 -1.086 1.896 0.262 RESID 67 (A): -11.024 -0.262 0.850 0.356 3.282 1.636 RESID 68 (F): -0.732 -0.106 -0.025 0.515 -0.461 -0.127 RESID 69 (N): -2.596 0.135 -0.695 -1.605 0.235 -0.267 RESID 70 (L): -2.160 -0.073 0.797 -0.101 0.118 -0.313 RESID 71 (S): 0.628 0.096 -0.751 -0.035 0.578 0.150 RESID 72 (G): 0.263 ----- 0.332 -0.034 ----- 0.641 RESID 73 (K): 0.769 0.074 0.471 -0.322 -0.002 -0.092 RESID 74 (N): ----- -0.401 -0.210 1.179 0.702 ----- RESID 75 (E): -1.474 0.172 -0.991 -0.357 -1.438 0.791 RESID 76 (N): 0.707 0.011 -0.364 -0.088 0.275 -0.135 RESID 77 (L): 2.784 -0.479 0.953 2.086 0.325 0.488 RESID 78 (E): ----- -0.162 -0.103 0.855 0.876 ----- RESID 79 (N): -2.470 0.125 -0.812 -0.672 1.039 -0.227 RESID 80 (K): -1.751 0.169 -0.857 -0.108 1.276 0.068 RESID 81 (L): ----- -0.150 -0.090 0.457 -1.085 ----- RESID 82 (K): ----- -0.071 -0.230 0.227 -1.255 ----- RESID 83 (L): -4.837 -0.005 -0.314 0.050 -0.318 -0.249 RESID 84 (T): -2.273 0.162 -0.414 -0.749 -0.549 0.136 RESID 85 (N): 0.829 -0.251 -0.784 0.329 1.881 0.018 RESID 86 (I): ----- -0.162 1.438 1.209 -0.150 ----- RESID 87 (I): 2.860 -0.262 0.084 0.161 1.744 0.181 RESID 88 (M): ----- -0.524 -0.709 -1.506 -1.063 ----- RESID 89 (D): ----- -0.137 0.814 -0.679 -1.217 ----- RESID 90 (H): ----- 0.077 -0.398 -0.460 -1.662 ----- RESID 91 (Y): ----- 0.139 1.922 -0.534 -0.597 ----- RESID 92 (N): 0.458 0.365 0.035 0.038 1.173 -0.756 RESID 93 (N): 10.726 0.362 -0.500 -1.649 1.350 -0.075 RESID 94 (T): -2.399 -0.128 -1.059 1.536 -0.167 0.353 RESID 95 (F): 1.287 -0.248 -0.027 0.061 0.089 0.576 RESID 96 (Y): -4.520 0.388 1.000 -0.160 1.303 0.498 RESID 97 (S): -5.170 -0.885 -2.326 2.228 0.902 -0.454 RESID 98 (R): ----- 0.590 0.786 -0.439 -0.084 ----- RESID 99 (L): ----- -0.378 ----- 1.058 -1.101 ----- RESID 100 (P): ----- 0.311 -1.244 -0.873 0.118 ----- RESID 101 (S): ----- -0.205 -0.585 0.413 0.160 ----- RESID 102 (L): -0.995 -0.010 -0.119 0.186 0.504 -0.210 RESID 103 (I): ----- -0.029 -0.157 -1.454 0.622 ----- RESID 104 (S): 1.161 -0.021 -0.914 0.266 0.284 0.152 RESID 105 (D): -3.367 -0.094 -0.697 -0.409 0.031 0.152 RESID 106 (N): -3.128 -0.030 -0.938 0.908 0.511 -0.037 RESID 107 (W): -1.353 0.148 -0.085 -0.860 2.241 -0.404 RESID 108 (K): ----- 0.776 0.336 1.344 -0.205 ----- RESID 109 (F): ----- 0.082 0.344 -0.035 -0.495 ----- RESID 110 (F): 1.149 0.856 0.232 0.584 2.339 1.597 RESID 111 (C): -0.768 0.056 -1.189 -3.734 16.268 0.538 RESID 112 (V): ----- -0.016 0.615 0.093 0.369 1.288 RESID 113 (C): ----- 0.221 -0.292 -4.760 13.833 ----- RESID 114 (S): -0.281 0.060 -0.248 -1.456 1.380 -0.057 RESID 115 (K): ----- -0.315 0.242 0.545 -2.014 0.219 RESID 116 (D): ----- -0.335 -0.696 1.003 -0.531 ----- RESID 117 (N): -2.225 0.246 0.729 -0.130 0.126 0.152 RESID 118 (E): -1.516 0.278 1.551 -1.093 -2.199 -0.400 RESID 119 (K): ----- 0.001 1.134 0.451 -0.054 ----- RESID 120 (K): ----- -0.238 -1.134 1.738 -1.087 ----- RESID 121 (L): ----- 0.237 -0.170 -0.952 -3.120 ----- RESID 122 (V): ----- -0.285 -0.496 0.981 -0.247 ----- RESID 123 (F): ----- 0.316 0.259 0.214 -0.437 ----- RESID 124 (T): -1.749 0.203 -1.198 0.653 -0.143 0.261 RESID 125 (V): 4.508 -0.579 0.839 1.587 -1.944 0.434 RESID 126 (E): ----- -0.003 -0.851 -0.208 -0.576 0.305 DATA CS_STAT_INFO N RMS: 3.212 ppm Count: 76 Average Difference: 0.405 +/- 3.208 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 129 Average Difference: 0.003 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 121 Average Difference: 0.163 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 125 Average Difference: 0.074 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 4.017 ppm Count: 121 Average Difference: -0.792 +/- 3.954 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 83 Average Difference: -0.061 +/- 0.552 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.350 -0.181 RESID 2 (K): C 176.160 176.160 175.641 0.519 RESID 2 (K): CA 55.965 55.965 55.656 0.309 RESID 2 (K): CB 33.265 33.265 33.598 -0.333 RESID 3 (V): HA 3.913 3.913 4.210 -0.297 RESID 3 (V): C 175.820 175.820 175.624 0.196 RESID 3 (V): CA 62.488 62.488 61.001 1.487 RESID 3 (V): CB 32.780 32.780 32.257 0.523 RESID 4 (K): N 129.029 129.029 128.718 0.311 RESID 4 (K): HA 4.507 4.507 4.538 -0.031 RESID 4 (K): C 174.923 174.923 175.744 -0.821 RESID 4 (K): CA 57.303 57.303 56.657 0.646 RESID 4 (K): CB 32.251 32.251 32.554 -0.304 RESID 4 (K): H 8.507 8.507 8.358 0.149 RESID 5 (G): N 110.242 110.242 109.601 0.641 RESID 5 (G): C 173.333 173.333 171.857 1.476 RESID 5 (G): CA 46.264 46.264 45.370 0.894 RESID 5 (G): H 8.138 8.138 8.052 0.086 RESID 6 (C): N 114.306 114.306 120.019 -5.713 RESID 6 (C): HA 5.251 5.251 5.049 0.202 RESID 6 (C): C 170.891 170.891 172.903 -2.012 RESID 6 (C): CA 54.850 54.850 57.396 -2.546 RESID 6 (C): CB 51.150 51.150 29.612 21.538 RESID 6 (C): H 6.750 6.750 8.170 -1.420 RESID 7 (D): HA 4.748 4.748 5.089 -0.341 RESID 7 (D): C 175.607 175.607 175.555 0.052 RESID 7 (D): CA 52.238 52.238 52.242 -0.004 RESID 7 (D): CB 41.617 41.617 42.263 -0.646 RESID 8 (F): HA 4.877 4.877 4.583 0.294 RESID 8 (F): C 173.972 173.972 175.782 -1.810 RESID 8 (F): CA 59.455 59.455 58.785 0.670 RESID 8 (F): CB 39.219 39.219 38.980 0.240 RESID 9 (T): N 105.421 105.421 113.025 -7.604 RESID 9 (T): HA 4.611 4.611 4.492 0.119 RESID 9 (T): C 174.505 174.505 174.532 -0.027 RESID 9 (T): CA 61.988 61.988 63.672 -1.685 RESID 9 (T): CB 70.385 70.385 70.522 -0.136 RESID 9 (T): H 8.996 8.996 9.012 -0.016 RESID 10 (T): N 118.757 118.757 115.557 3.200 RESID 10 (T): HA 4.526 4.526 4.663 -0.137 RESID 10 (T): C 171.202 171.202 173.826 -2.624 RESID 10 (T): CA 60.774 60.774 61.388 -0.614 RESID 10 (T): CB 68.040 68.040 72.463 -4.423 RESID 10 (T): H 7.199 7.199 7.494 -0.295 RESID 11 (S): N 117.117 117.117 117.892 -0.775 RESID 11 (S): HA 3.907 3.907 4.301 -0.394 RESID 11 (S): C 174.988 174.988 174.985 0.003 RESID 11 (S): CA 59.563 59.563 61.133 -1.570 RESID 11 (S): CB 63.599 63.599 63.501 0.098 RESID 11 (S): H 7.997 7.997 8.637 -0.640 RESID 12 (E): N 125.013 125.013 120.367 4.646 RESID 12 (E): HA 4.565 4.565 4.443 0.122 RESID 12 (E): C 175.108 175.108 174.751 0.357 RESID 12 (E): CA 54.259 54.259 54.861 -0.602 RESID 12 (E): CB 28.928 28.928 28.773 0.155 RESID 12 (E): H 8.375 8.375 8.238 0.137 RESID 13 (S): N 114.959 114.959 118.548 -3.589 RESID 13 (S): HA 4.130 4.130 4.488 -0.358 RESID 13 (S): C 176.833 176.833 174.746 2.087 RESID 13 (S): CA 58.707 58.707 59.010 -0.303 RESID 13 (S): CB 63.598 63.598 63.958 -0.360 RESID 13 (S): H 7.879 7.879 8.225 -0.346 RESID 14 (T): N 117.688 117.688 118.819 -1.131 RESID 14 (T): HA 4.348 4.348 4.247 0.101 RESID 14 (T): C 174.550 174.550 174.960 -0.410 RESID 14 (T): CA 62.435 62.435 63.902 -1.467 RESID 14 (T): CB 69.114 69.114 68.913 0.201 RESID 14 (T): H 8.978 8.978 8.713 0.265 RESID 15 (I): N 118.851 118.851 111.958 6.893 RESID 15 (I): HA 4.038 4.038 4.260 -0.222 RESID 15 (I): C 175.389 175.389 173.859 1.530 RESID 15 (I): CA 62.700 62.700 61.087 1.613 RESID 15 (I): CB 41.447 41.447 39.332 2.115 RESID 15 (I): H 7.947 7.947 7.666 0.281 RESID 16 (F): N 116.409 116.409 118.960 -2.551 RESID 16 (F): HA 5.518 5.518 5.482 0.036 RESID 16 (F): C 176.700 176.700 175.998 0.702 RESID 16 (F): CA 57.462 57.462 56.643 0.819 RESID 16 (F): CB 42.712 42.712 41.154 1.558 RESID 16 (F): H 7.792 7.792 7.476 0.316 RESID 17 (S): N 114.126 114.126 116.705 -2.579 RESID 17 (S): HA 3.984 3.984 4.324 -0.340 RESID 17 (S): C 174.203 174.203 174.696 -0.493 RESID 17 (S): CA 61.176 61.176 60.749 0.427 RESID 17 (S): CB 63.438 63.438 63.550 -0.112 RESID 17 (S): H 8.666 8.666 8.602 0.064 RESID 18 (K): N 122.828 122.828 119.904 2.924 RESID 18 (K): HA 4.758 4.758 4.545 0.213 RESID 18 (K): C 174.029 174.029 175.096 -1.067 RESID 18 (K): CA 55.661 55.661 54.855 0.805 RESID 18 (K): CB 35.049 35.049 35.468 -0.419 RESID 18 (K): H 8.031 8.031 7.321 0.710 RESID 19 (G): N 112.051 112.051 108.485 3.566 RESID 19 (G): C 172.307 172.307 172.516 -0.209 RESID 19 (G): CA 44.946 44.946 45.289 -0.343 RESID 19 (G): H 8.092 8.092 8.005 0.087 RESID 20 (Y): N 120.060 120.060 118.870 1.190 RESID 20 (Y): HA 4.570 4.570 4.665 -0.095 RESID 20 (Y): C 173.557 173.557 174.107 -0.550 RESID 20 (Y): CA 57.512 57.512 57.236 0.276 RESID 20 (Y): CB 43.091 43.091 43.111 -0.020 RESID 20 (Y): H 7.968 7.968 8.912 -0.944 RESID 21 (S): N 115.201 115.201 114.867 0.334 RESID 21 (S): HA 4.562 4.562 4.698 -0.136 RESID 21 (S): C 176.172 176.172 176.344 -0.172 RESID 21 (S): CA 56.537 56.537 55.880 0.656 RESID 21 (S): CB 65.257 65.257 64.814 0.443 RESID 21 (S): H 8.761 8.761 8.511 0.250 RESID 22 (I): N 122.867 122.867 121.550 1.317 RESID 22 (I): HA 4.159 4.159 3.834 0.325 RESID 22 (I): C 177.561 177.561 177.164 0.397 RESID 22 (I): CA 62.713 62.713 63.784 -1.071 RESID 22 (I): CB 37.855 37.855 37.790 0.065 RESID 22 (I): H 8.646 8.646 8.645 0.001 RESID 23 (N): HA 4.545 4.545 4.465 0.080 RESID 23 (N): C 176.647 176.647 177.846 -1.199 RESID 23 (N): CA 55.506 55.506 56.433 -0.927 RESID 23 (N): CB 38.453 38.453 38.274 0.179 RESID 24 (E): N 118.601 118.601 119.115 -0.514 RESID 24 (E): HA 4.286 4.286 4.151 0.135 RESID 24 (E): C 177.998 177.998 178.863 -0.865 RESID 24 (E): CA 58.306 58.306 59.145 -0.839 RESID 24 (E): CB 30.658 30.658 29.722 0.936 RESID 24 (E): H 7.837 7.837 7.678 0.159 RESID 25 (I): HA 4.173 4.173 3.991 0.182 RESID 25 (I): C 176.641 176.641 177.285 -0.644 RESID 25 (I): CA 62.612 62.612 63.287 -0.675 RESID 25 (I): CB 38.360 38.360 37.849 0.511 RESID 26 (S): N 116.293 116.293 116.766 -0.473 RESID 26 (S): HA 4.663 4.663 4.399 0.264 RESID 26 (S): C 174.462 174.462 174.922 -0.460 RESID 26 (S): CA 58.392 58.392 60.477 -2.085 RESID 26 (S): CB 64.380 64.380 63.725 0.655 RESID 26 (S): H 7.813 7.813 8.342 -0.529 RESID 27 (N): N 121.919 121.919 122.166 -0.247 RESID 27 (N): HA 4.721 4.721 4.521 0.200 RESID 27 (N): C 175.869 175.869 174.620 1.249 RESID 27 (N): CA 54.010 54.010 53.223 0.787 RESID 27 (N): CB 38.640 38.640 38.119 0.521 RESID 27 (N): H 8.521 8.521 7.805 0.716 RESID 28 (K): N 121.697 121.697 124.046 -2.349 RESID 28 (K): HA 4.360 4.360 4.089 0.271 RESID 28 (K): C 176.952 176.952 175.996 0.956 RESID 28 (K): CA 56.967 56.967 57.592 -0.625 RESID 28 (K): CB 32.730 32.730 31.408 1.322 RESID 28 (K): H 8.367 8.367 8.436 -0.069 RESID 29 (S): HA 4.498 4.498 4.531 -0.033 RESID 29 (S): C 174.741 174.741 173.602 1.139 RESID 29 (S): CA 58.557 58.557 58.071 0.486 RESID 29 (S): CB 63.945 63.945 63.753 0.192 RESID 30 (S): N 116.470 116.470 117.323 -0.853 RESID 30 (S): HA 4.429 4.429 4.474 -0.045 RESID 30 (S): C 174.467 174.467 175.830 -1.363 RESID 30 (S): CA 58.616 58.616 57.467 1.149 RESID 30 (S): CB 63.834 63.834 64.459 -0.625 RESID 30 (S): H 8.140 8.140 7.919 0.221 RESID 31 (N): N 119.457 119.457 121.560 -2.103 RESID 31 (N): HA 4.697 4.697 4.502 0.195 RESID 31 (N): C 174.930 174.930 175.747 -0.817 RESID 31 (N): CA 53.583 53.583 54.919 -1.336 RESID 31 (N): CB 38.733 38.733 38.289 0.444 RESID 31 (N): H 8.354 8.354 8.846 -0.492 RESID 32 (N): N 118.038 118.038 119.919 -1.881 RESID 32 (N): HA 4.698 4.698 4.695 0.003 RESID 32 (N): C 174.979 174.979 175.009 -0.030 RESID 32 (N): CA 53.580 53.580 52.583 0.997 RESID 32 (N): CB 38.810 38.810 38.746 0.064 RESID 32 (N): H 8.218 8.218 7.976 0.242 RESID 33 (Q): N 119.603 119.603 117.892 1.711 RESID 33 (Q): HA 4.353 4.353 4.238 0.115 RESID 33 (Q): C 175.735 175.735 176.940 -1.205 RESID 33 (Q): CA 55.883 55.883 56.291 -0.408 RESID 33 (Q): CB 29.131 29.131 29.012 0.119 RESID 33 (Q): H 8.337 8.337 8.302 0.035 RESID 34 (Q): HA 4.278 4.278 4.161 0.117 RESID 34 (Q): C 175.170 175.170 174.167 1.003 RESID 34 (Q): CA 56.102 56.102 56.051 0.051 RESID 34 (Q): CB 29.870 29.870 26.665 3.205 RESID 34 (Q): H 8.087 8.087 8.649 -0.562 RESID 35 (D): HA 4.720 4.720 5.170 -0.450 RESID 35 (D): C 175.810 175.810 174.834 0.976 RESID 35 (D): CA 54.292 54.292 53.154 1.138 RESID 35 (D): CB 41.462 41.462 43.203 -1.741 RESID 35 (D): H 8.033 8.033 8.207 -0.174 RESID 36 (I): N 122.378 122.378 125.705 -3.327 RESID 36 (I): HA 4.064 4.064 4.161 -0.097 RESID 36 (I): C 173.823 173.823 174.301 -0.478 RESID 36 (I): CA 60.506 60.506 58.900 1.606 RESID 36 (I): CB 37.712 37.712 38.293 -0.581 RESID 36 (I): H 8.421 8.421 8.671 -0.250 RESID 37 (V): HA 4.507 4.507 4.844 -0.337 RESID 37 (V): C 174.956 174.956 175.690 -0.734 RESID 37 (V): CA 61.535 61.535 60.769 0.766 RESID 37 (V): CB 32.932 32.932 34.419 -1.487 RESID 38 (C): HA 4.781 4.781 4.708 0.073 RESID 38 (C): C 172.106 172.106 174.316 -2.210 RESID 38 (C): CA 55.218 55.218 58.310 -3.092 RESID 38 (C): CB 49.957 49.957 26.259 23.698 RESID 39 (T): N 123.385 123.385 122.704 0.681 RESID 39 (T): HA 4.998 4.998 4.962 0.036 RESID 39 (T): C 174.687 174.687 174.203 0.484 RESID 39 (T): CA 61.514 61.514 62.469 -0.955 RESID 39 (T): CB 69.880 69.880 69.299 0.581 RESID 39 (T): H 8.229 8.229 8.537 -0.308 RESID 40 (V): N 125.782 125.782 121.583 4.199 RESID 40 (V): HA 4.280 4.280 4.718 -0.438 RESID 40 (V): C 173.622 173.622 173.536 0.086 RESID 40 (V): CA 60.407 60.407 59.239 1.168 RESID 40 (V): CB 34.800 34.800 35.462 -0.662 RESID 40 (V): H 8.892 8.892 8.120 0.772 RESID 41 (K): HA 4.905 4.905 4.536 0.369 RESID 41 (K): C 175.624 175.624 175.814 -0.190 RESID 41 (K): CA 54.247 54.247 55.371 -1.125 RESID 41 (K): CB 31.902 31.902 33.446 -1.544 RESID 42 (A): HA 4.307 4.307 4.573 -0.266 RESID 42 (A): C 175.028 175.028 175.345 -0.317 RESID 42 (A): CA 51.544 51.544 51.330 0.214 RESID 42 (A): CB 22.233 22.233 21.277 0.956 RESID 43 (H): HA 4.779 4.779 4.821 -0.042 RESID 43 (H): C 172.767 172.767 174.388 -1.621 RESID 43 (H): CA 53.601 53.601 55.692 -2.091 RESID 43 (H): CB 31.299 31.299 33.871 -2.572 RESID 43 (H): H 8.722 8.722 8.711 0.011 RESID 44 (A): HA 4.040 4.040 4.114 -0.074 RESID 44 (A): C 178.087 178.087 177.858 0.229 RESID 44 (A): CA 53.862 53.862 54.562 -0.700 RESID 44 (A): CB 19.024 19.024 19.191 -0.167 RESID 44 (A): H 8.468 8.468 8.138 0.330 RESID 45 (N): N 113.483 113.483 114.938 -1.455 RESID 45 (N): HA 4.342 4.342 4.847 -0.505 RESID 45 (N): C 174.441 174.441 175.076 -0.635 RESID 45 (N): CA 55.328 55.328 53.854 1.474 RESID 45 (N): CB 38.679 38.679 40.108 -1.429 RESID 45 (N): H 7.356 7.356 8.292 -0.936 RESID 46 (D): N 120.941 120.941 120.672 0.269 RESID 46 (D): HA 4.591 4.591 4.793 -0.202 RESID 46 (D): C 175.724 175.724 175.816 -0.092 RESID 46 (D): CA 56.169 56.169 54.377 1.792 RESID 46 (D): CB 41.519 41.519 41.381 0.138 RESID 46 (D): H 7.959 7.959 7.950 0.009 RESID 47 (L): N 123.735 123.735 121.550 2.185 RESID 47 (L): HA 4.976 4.976 4.434 0.542 RESID 47 (L): C 175.735 175.735 176.869 -1.134 RESID 47 (L): CA 54.691 54.691 54.856 -0.165 RESID 47 (L): CB 43.566 43.566 42.791 0.775 RESID 47 (L): H 8.156 8.156 8.560 -0.404 RESID 48 (I): HA 6.271 6.271 5.726 0.545 RESID 48 (I): C 175.979 175.979 175.334 0.645 RESID 48 (I): CA 58.953 58.953 58.887 0.066 RESID 48 (I): CB 44.138 44.138 41.593 2.545 RESID 49 (G): N 102.726 102.726 110.890 -8.164 RESID 49 (G): C 169.506 169.506 171.745 -2.239 RESID 49 (G): CA 48.190 48.190 46.004 2.187 RESID 49 (G): H 7.900 7.900 8.444 -0.544 RESID 50 (F): N 111.884 111.884 113.562 -1.678 RESID 50 (F): HA 3.913 3.913 3.507 0.406 RESID 50 (F): C 171.823 171.823 171.936 -0.113 RESID 50 (F): CA 55.727 55.727 56.572 -0.845 RESID 50 (F): CB 41.029 41.029 40.585 0.444 RESID 50 (F): H 8.248 8.248 7.848 0.400 RESID 51 (K): N 117.924 117.924 119.169 -1.245 RESID 51 (K): HA 5.384 5.384 5.230 0.154 RESID 51 (K): C 176.140 176.140 174.492 1.648 RESID 51 (K): CA 54.421 54.421 54.976 -0.555 RESID 51 (K): CB 37.920 37.920 37.306 0.614 RESID 51 (K): H 7.857 7.857 7.931 -0.074 RESID 52 (C): HA 5.021 5.021 5.134 -0.113 RESID 52 (C): CA 52.191 52.191 56.846 -4.655 RESID 52 (C): CB 41.187 41.187 30.045 11.142 RESID 53 (P): HA 4.377 4.377 4.408 -0.031 RESID 53 (P): C 177.624 177.624 177.363 0.261 RESID 53 (P): CA 62.570 62.570 63.388 -0.818 RESID 53 (P): CB 31.256 31.256 32.325 -1.069 RESID 54 (S): HA 4.106 4.106 4.232 -0.126 RESID 54 (S): C 174.271 174.271 174.541 -0.270 RESID 54 (S): CA 61.221 61.221 60.550 0.671 RESID 54 (S): CB 63.243 63.243 63.035 0.208 RESID 55 (N): N 115.116 115.116 116.678 -1.562 RESID 55 (N): HA 4.673 4.673 4.911 -0.238 RESID 55 (N): C 174.556 174.556 174.512 0.044 RESID 55 (N): CA 53.864 53.864 53.526 0.338 RESID 55 (N): CB 36.924 36.924 38.998 -2.074 RESID 55 (N): H 8.712 8.712 8.435 0.277 RESID 56 (Y): N 120.489 120.489 119.873 0.616 RESID 56 (Y): HA 4.692 4.692 4.526 0.166 RESID 56 (Y): C 176.019 176.019 175.036 0.983 RESID 56 (Y): CA 57.469 57.469 58.362 -0.893 RESID 56 (Y): CB 38.698 38.698 40.833 -2.135 RESID 56 (Y): H 7.637 7.637 7.700 -0.063 RESID 57 (S): N 117.381 117.381 116.529 0.852 RESID 57 (S): HA 4.915 4.915 4.848 0.067 RESID 57 (S): C 173.649 173.649 173.612 0.037 RESID 57 (S): CA 57.586 57.586 57.681 -0.095 RESID 57 (S): CB 64.766 64.766 64.640 0.126 RESID 57 (S): H 9.323 9.323 8.362 0.961 RESID 58 (V): N 125.696 125.696 120.887 4.809 RESID 58 (V): HA 4.812 4.812 4.394 0.418 RESID 58 (V): C 174.911 174.911 175.450 -0.539 RESID 58 (V): CA 61.889 61.889 61.364 0.525 RESID 58 (V): CB 33.185 33.185 32.196 0.989 RESID 58 (V): H 8.474 8.474 8.911 -0.437 RESID 59 (E): HA 4.660 4.660 4.969 -0.309 RESID 59 (E): CA 52.599 52.599 52.474 0.125 RESID 59 (E): CB 32.910 32.910 33.343 -0.433 RESID 60 (P): HA 4.700 4.700 4.630 0.070 RESID 60 (P): C 176.708 176.708 176.351 0.357 RESID 60 (P): CA 62.731 62.731 63.067 -0.336 RESID 60 (P): CB 34.006 34.006 32.441 1.565 RESID 61 (H): HA 4.363 4.363 4.626 -0.263 RESID 61 (H): C 174.320 174.320 174.560 -0.240 RESID 61 (H): CA 58.473 58.473 57.503 0.970 RESID 61 (H): CB 28.515 28.515 31.099 -2.584 RESID 62 (D): HA 5.043 5.043 4.691 0.352 RESID 62 (D): CA 51.338 51.338 53.285 -1.947 RESID 62 (D): CB 38.510 38.510 39.319 -0.810 RESID 63 (C): N 120.346 120.346 118.019 2.327 RESID 63 (C): HA 4.223 4.223 4.874 -0.651 RESID 63 (C): C 171.976 171.976 175.336 -3.360 RESID 63 (C): CA 59.504 59.504 59.505 -0.001 RESID 63 (C): CB 41.081 41.081 28.504 12.577 RESID 63 (C): H 6.446 6.446 8.226 -1.780 RESID 64 (F): N 116.155 116.155 117.742 -1.587 RESID 64 (F): HA 4.220 4.220 4.434 -0.214 RESID 64 (F): C 177.110 177.110 176.974 0.136 RESID 64 (F): CA 59.591 59.591 59.069 0.521 RESID 64 (F): CB 41.149 41.149 37.908 3.241 RESID 64 (F): H 7.697 7.697 7.754 -0.057 RESID 65 (V): N 119.794 119.794 119.325 0.469 RESID 65 (V): HA 3.965 3.965 3.713 0.252 RESID 65 (V): C 176.948 176.948 176.048 0.900 RESID 65 (V): CA 66.963 66.963 65.833 1.130 RESID 65 (V): CB 31.084 31.084 32.046 -0.962 RESID 65 (V): H 8.449 8.449 6.952 1.497 RESID 66 (S): N 113.648 113.648 112.273 1.375 RESID 66 (S): HA 5.041 5.041 4.917 0.124 RESID 66 (S): C 173.905 173.905 172.681 1.224 RESID 66 (S): CA 56.701 56.701 56.797 -0.096 RESID 66 (S): CB 65.738 65.738 63.880 1.858 RESID 66 (S): H 7.706 7.706 7.577 0.129 RESID 67 (A): N 115.370 115.370 127.529 -12.159 RESID 67 (A): HA 4.044 4.044 4.340 -0.296 RESID 67 (A): C 175.316 175.316 174.501 0.815 RESID 67 (A): CA 52.122 52.122 51.652 0.470 RESID 67 (A): CB 23.827 23.827 20.980 2.847 RESID 67 (A): H 9.280 9.280 8.255 1.025 RESID 68 (F): N 116.820 116.820 117.147 -0.327 RESID 68 (F): HA 4.999 4.999 5.209 -0.210 RESID 68 (F): C 176.533 176.533 176.472 0.061 RESID 68 (F): CA 57.538 57.538 56.769 0.769 RESID 68 (F): CB 38.964 38.964 40.230 -1.266 RESID 68 (F): H 8.520 8.520 8.579 -0.059 RESID 69 (N): N 118.203 118.203 119.729 -1.526 RESID 69 (N): HA 5.042 5.042 4.838 0.204 RESID 69 (N): C 176.820 176.820 177.325 -0.505 RESID 69 (N): CA 51.036 51.036 52.428 -1.392 RESID 69 (N): CB 39.494 39.494 39.509 -0.015 RESID 69 (N): H 8.498 8.498 8.666 -0.168 RESID 70 (L): N 118.189 118.189 120.381 -2.192 RESID 70 (L): HA 4.279 4.279 4.475 -0.196 RESID 70 (L): C 178.484 178.484 178.068 0.416 RESID 70 (L): CA 57.764 57.764 57.646 0.118 RESID 70 (L): CB 41.638 41.638 41.750 -0.112 RESID 70 (L): H 8.514 8.514 8.744 -0.230 RESID 71 (S): N 113.939 113.939 114.063 -0.124 RESID 71 (S): HA 4.572 4.572 4.521 0.051 RESID 71 (S): C 174.682 174.682 175.369 -0.687 RESID 71 (S): CA 58.758 58.758 58.004 0.754 RESID 71 (S): CB 63.762 63.762 63.367 0.395 RESID 71 (S): H 8.049 8.049 7.810 0.239 RESID 72 (G): N 109.936 109.936 109.305 0.631 RESID 72 (G): C 173.549 173.549 173.343 0.206 RESID 72 (G): CA 45.638 45.638 45.562 0.076 RESID 72 (G): H 8.641 8.641 7.924 0.717 RESID 73 (K): N 119.884 119.884 119.707 0.177 RESID 73 (K): HA 4.553 4.553 4.543 0.010 RESID 73 (K): C 175.750 175.750 175.554 0.196 RESID 73 (K): CA 54.658 54.658 54.644 0.014 RESID 73 (K): CB 33.741 33.741 34.504 -0.763 RESID 73 (K): H 7.738 7.738 7.932 -0.194 RESID 74 (N): HA 4.520 4.520 4.500 0.020 RESID 74 (N): C 174.680 174.680 174.843 -0.163 RESID 74 (N): CA 54.232 54.232 53.874 0.358 RESID 74 (N): CB 39.327 39.327 39.086 0.241 RESID 75 (E): N 124.834 124.834 124.395 0.439 RESID 75 (E): HA 4.598 4.598 4.492 0.106 RESID 75 (E): C 174.547 174.547 174.170 0.377 RESID 75 (E): CA 54.887 54.887 55.245 -0.358 RESID 75 (E): CB 32.908 32.908 33.340 -0.432 RESID 75 (E): H 8.835 8.835 8.761 0.074 RESID 76 (N): N 121.549 121.549 119.019 2.530 RESID 76 (N): HA 4.675 4.675 5.193 -0.518 RESID 76 (N): C 175.670 175.670 174.938 0.732 RESID 76 (N): CA 54.120 54.120 52.959 1.161 RESID 76 (N): CB 39.042 39.042 39.414 -0.372 RESID 76 (N): H 8.580 8.580 8.627 -0.047 RESID 77 (L): N 125.808 125.808 123.446 2.362 RESID 77 (L): HA 4.107 4.107 4.528 -0.421 RESID 77 (L): C 178.104 178.104 177.450 0.654 RESID 77 (L): CA 55.991 55.991 54.459 1.532 RESID 77 (L): CB 42.384 42.384 43.046 -0.662 RESID 77 (L): H 8.610 8.610 8.156 0.454 RESID 78 (E): HA 4.016 4.016 4.082 -0.066 RESID 78 (E): C 176.833 176.833 177.627 -0.794 RESID 78 (E): CA 59.650 59.650 59.242 0.409 RESID 78 (E): CB 29.684 29.684 28.855 0.830 RESID 79 (N): N 114.719 114.719 116.205 -1.486 RESID 79 (N): HA 4.564 4.564 4.445 0.119 RESID 79 (N): C 175.510 175.510 176.141 -0.631 RESID 79 (N): CA 54.392 54.392 55.233 -0.841 RESID 79 (N): CB 38.718 38.718 37.516 1.202 RESID 79 (N): H 8.257 8.257 8.243 0.014 RESID 80 (K): N 118.906 118.906 119.699 -0.793 RESID 80 (K): HA 4.293 4.293 4.209 0.084 RESID 80 (K): C 175.748 175.748 176.396 -0.648 RESID 80 (K): CA 57.765 57.765 56.827 0.938 RESID 80 (K): CB 34.345 34.345 33.190 1.155 RESID 80 (K): H 7.818 7.818 7.642 0.176 RESID 81 (L): HA 4.150 4.150 4.380 -0.230 RESID 81 (L): C 174.688 174.688 175.231 -0.543 RESID 81 (L): CA 54.522 54.522 53.579 0.943 RESID 81 (L): CB 43.063 43.063 44.002 -0.939 RESID 82 (K): HA 4.169 4.169 4.214 -0.045 RESID 82 (K): C 175.701 175.701 175.577 0.124 RESID 82 (K): CA 56.168 56.168 56.161 0.007 RESID 82 (K): CB 30.017 30.017 30.737 -0.720 RESID 83 (L): N 120.762 120.762 125.247 -4.485 RESID 83 (L): HA 4.420 4.420 4.329 0.091 RESID 83 (L): C 177.184 177.184 177.592 -0.408 RESID 83 (L): CA 55.219 55.219 54.736 0.483 RESID 83 (L): CB 42.311 42.311 42.812 -0.501 RESID 83 (L): H 7.485 7.485 7.892 -0.407 RESID 84 (T): N 110.955 110.955 114.897 -3.942 RESID 84 (T): HA 4.712 4.712 4.512 0.200 RESID 84 (T): C 173.001 173.001 174.069 -1.068 RESID 84 (T): CA 59.883 59.883 60.700 -0.817 RESID 84 (T): CB 71.825 71.825 71.947 -0.122 RESID 84 (T): H 8.519 8.519 8.329 0.190 RESID 85 (N): N 117.589 117.589 117.612 -0.023 RESID 85 (N): HA 4.146 4.146 4.384 -0.238 RESID 85 (N): C 173.572 173.572 174.415 -0.843 RESID 85 (N): CA 54.319 54.319 53.906 0.413 RESID 85 (N): CB 38.908 38.908 37.057 1.851 RESID 85 (N): H 8.850 8.850 8.765 0.085 RESID 86 (I): HA 4.292 4.292 4.376 -0.084 RESID 86 (I): C 177.346 177.346 176.064 1.282 RESID 86 (I): CA 62.807 62.807 61.520 1.287 RESID 86 (I): CB 38.699 38.699 38.918 -0.219 RESID 87 (I): N 131.807 131.807 129.030 2.777 RESID 87 (I): HA 4.255 4.255 4.535 -0.280 RESID 87 (I): C 174.493 174.493 174.449 0.044 RESID 87 (I): CA 60.152 60.152 60.011 0.141 RESID 87 (I): CB 41.110 41.110 39.318 1.792 RESID 87 (I): H 9.166 9.166 8.507 0.659 RESID 88 (M): HA 4.017 4.017 4.567 -0.550 RESID 88 (M): C 173.613 173.613 174.449 -0.836 RESID 88 (M): CA 53.287 53.287 54.752 -1.465 RESID 88 (M): CB 33.478 33.478 34.677 -1.199 RESID 89 (D): HA 4.697 4.697 4.923 -0.226 RESID 89 (D): C 176.750 176.750 175.693 1.057 RESID 89 (D): CA 52.101 52.101 52.461 -0.359 RESID 89 (D): CB 40.191 40.191 42.212 -2.021 RESID 90 (H): HA 4.441 4.441 4.327 0.114 RESID 90 (H): C 175.625 175.625 176.085 -0.460 RESID 90 (H): CA 58.254 58.254 59.019 -0.765 RESID 90 (H): CB 28.579 28.579 30.175 -1.596 RESID 91 (Y): HA 4.440 4.440 4.226 0.214 RESID 91 (Y): C 177.915 177.915 175.684 2.231 RESID 91 (Y): CA 60.760 60.760 60.826 -0.066 RESID 91 (Y): CB 38.067 38.067 39.016 -0.948 RESID 92 (N): N 113.661 113.661 113.480 0.181 RESID 92 (N): HA 4.773 4.773 4.509 0.264 RESID 92 (N): C 174.762 174.762 174.697 0.065 RESID 92 (N): CA 52.615 52.615 52.772 -0.156 RESID 92 (N): CB 39.282 39.282 38.996 0.286 RESID 92 (N): H 7.713 7.713 7.898 -0.185 RESID 93 (N): N 125.176 125.176 114.542 10.634 RESID 93 (N): HA 4.709 4.709 4.326 0.383 RESID 93 (N): C 172.729 172.729 173.259 -0.530 RESID 93 (N): CA 52.735 52.735 54.517 -1.782 RESID 93 (N): CB 37.961 37.961 36.827 1.134 RESID 93 (N): H 7.804 7.804 7.861 -0.057 RESID 94 (T): N 109.900 109.900 111.944 -2.044 RESID 94 (T): HA 4.852 4.852 4.894 -0.042 RESID 94 (T): C 170.824 170.824 171.721 -0.897 RESID 94 (T): CA 61.817 61.817 60.558 1.259 RESID 94 (T): CB 71.074 71.074 70.947 0.127 RESID 94 (T): H 7.654 7.654 7.292 0.362 RESID 95 (F): N 126.721 126.721 125.158 1.563 RESID 95 (F): HA 5.108 5.108 5.252 -0.144 RESID 95 (F): C 174.143 174.143 174.203 -0.060 RESID 95 (F): CA 55.569 55.569 55.735 -0.166 RESID 95 (F): CB 42.793 42.793 42.651 0.142 RESID 95 (F): H 8.166 8.166 7.682 0.484 RESID 96 (Y): N 115.709 115.709 120.372 -4.663 RESID 96 (Y): HA 6.067 6.067 5.521 0.546 RESID 96 (Y): C 175.734 175.734 174.874 0.860 RESID 96 (Y): CA 56.432 56.432 56.503 -0.071 RESID 96 (Y): CB 44.167 44.167 42.824 1.343 RESID 96 (Y): H 9.149 9.149 8.598 0.551 RESID 97 (S): N 109.503 109.503 114.318 -4.815 RESID 97 (S): HA 4.430 4.430 5.001 -0.571 RESID 97 (S): C 170.684 170.684 173.432 -2.748 RESID 97 (S): CA 59.324 59.324 57.325 1.999 RESID 97 (S): CB 66.341 66.341 66.298 0.043 RESID 97 (S): H 8.921 8.921 9.161 -0.240 RESID 98 (R): HA 5.394 5.394 4.785 0.609 RESID 98 (R): C 175.850 175.850 175.051 0.799 RESID 98 (R): CA 54.176 54.176 54.822 -0.646 RESID 98 (R): CB 33.127 33.127 32.660 0.467 RESID 99 (L): HA 4.330 4.330 4.677 -0.347 RESID 99 (L): CA 53.806 53.806 52.282 1.524 RESID 99 (L): CB 40.903 40.903 41.973 -1.070 RESID 100 (P): HA 4.676 4.676 4.374 0.302 RESID 100 (P): C 175.744 175.744 176.680 -0.936 RESID 100 (P): CA 62.289 62.289 63.017 -0.728 RESID 100 (P): CB 32.786 32.786 32.612 0.174 RESID 101 (S): HA 4.126 4.126 4.415 -0.289 RESID 101 (S): C 173.214 173.214 174.093 -0.879 RESID 101 (S): CA 60.265 60.265 59.690 0.575 RESID 101 (S): CB 63.660 63.660 63.601 0.059 RESID 102 (L): N 121.389 121.389 121.892 -0.503 RESID 102 (L): HA 4.532 4.532 4.608 -0.076 RESID 102 (L): C 175.187 175.187 175.218 -0.031 RESID 102 (L): CA 54.686 54.686 54.793 -0.107 RESID 102 (L): CB 44.380 44.380 44.208 0.172 RESID 102 (L): H 7.179 7.179 7.439 -0.260 RESID 103 (I): HA 4.443 4.443 4.435 0.008 RESID 103 (I): C 175.490 175.490 175.871 -0.381 RESID 103 (I): CA 59.909 59.909 61.629 -1.720 RESID 103 (I): CB 39.678 39.678 39.352 0.326 RESID 104 (S): N 120.807 120.807 120.083 0.724 RESID 104 (S): HA 4.581 4.581 4.638 -0.057 RESID 104 (S): C 173.234 173.234 174.090 -0.856 RESID 104 (S): CA 58.166 58.166 58.306 -0.140 RESID 104 (S): CB 64.341 64.341 63.953 0.388 RESID 104 (S): H 8.471 8.471 8.463 0.008 RESID 105 (D): N 119.103 119.103 122.059 -2.956 RESID 105 (D): HA 4.649 4.649 4.812 -0.163 RESID 105 (D): C 174.991 174.991 175.922 -0.931 RESID 105 (D): CA 53.734 53.734 54.375 -0.641 RESID 105 (D): CB 42.477 42.477 41.706 0.771 RESID 105 (D): H 8.060 8.060 7.966 0.094 RESID 106 (N): N 116.036 116.036 118.334 -2.298 RESID 106 (N): HA 4.735 4.735 4.833 -0.098 RESID 106 (N): C 174.308 174.308 175.341 -1.033 RESID 106 (N): CA 53.780 53.780 52.630 1.151 RESID 106 (N): CB 39.022 39.022 38.077 0.945 RESID 106 (N): H 8.389 8.389 8.449 -0.060 RESID 107 (W): N 119.645 119.645 121.853 -2.208 RESID 107 (W): HA 4.829 4.829 4.853 -0.024 RESID 107 (W): C 174.949 174.949 174.948 0.001 RESID 107 (W): CA 56.192 56.192 56.335 -0.143 RESID 107 (W): CB 32.213 32.213 29.660 2.553 RESID 107 (W): H 7.846 7.846 8.011 -0.165 RESID 108 (K): HA 5.462 5.462 4.641 0.821 RESID 108 (K): C 174.986 174.986 174.702 0.284 RESID 108 (K): CA 56.196 56.196 55.369 0.827 RESID 108 (K): CB 36.215 36.215 36.119 0.096 RESID 109 (F): HA 5.545 5.545 5.352 0.193 RESID 109 (F): C 172.950 172.950 172.484 0.466 RESID 109 (F): CA 56.420 56.420 56.579 -0.159 RESID 109 (F): CB 41.891 41.891 42.091 -0.200 RESID 110 (F): N 115.390 115.390 115.127 0.263 RESID 110 (F): HA 6.032 6.032 5.159 0.873 RESID 110 (F): C 173.892 173.892 173.502 0.390 RESID 110 (F): CA 56.232 56.232 55.426 0.806 RESID 110 (F): CB 43.366 43.366 40.913 2.453 RESID 110 (F): H 9.267 9.267 7.962 1.305 RESID 111 (C): N 116.463 116.463 118.086 -1.623 RESID 111 (C): HA 5.061 5.061 4.921 0.140 RESID 111 (C): C 171.900 171.900 173.202 -1.302 RESID 111 (C): CA 53.852 53.852 57.537 -3.685 RESID 111 (C): CB 47.830 47.830 30.811 17.019 RESID 111 (C): H 9.274 9.274 8.929 0.345 RESID 112 (V): HA 5.202 5.202 5.022 0.180 RESID 112 (V): C 175.041 175.041 174.303 0.738 RESID 112 (V): CA 60.443 60.443 60.604 -0.161 RESID 112 (V): CB 36.577 36.577 36.087 0.490 RESID 112 (V): H 9.605 9.605 8.287 1.318 RESID 113 (C): HA 5.760 5.760 5.561 0.199 RESID 113 (C): C 173.601 173.601 173.713 -0.112 RESID 113 (C): CA 52.821 52.821 57.344 -4.523 RESID 113 (C): CB 43.946 43.946 29.489 14.457 RESID 114 (S): N 117.968 117.968 118.555 -0.587 RESID 114 (S): HA 5.093 5.093 5.072 0.021 RESID 114 (S): C 172.267 172.267 172.576 -0.309 RESID 114 (S): CA 56.677 56.677 58.064 -1.387 RESID 114 (S): CB 66.795 66.795 65.677 1.118 RESID 114 (S): H 9.250 9.250 8.870 0.380 RESID 115 (K): HA 4.106 4.106 4.497 -0.391 RESID 115 (K): C 174.527 174.527 174.620 -0.093 RESID 115 (K): CA 55.922 55.922 54.978 0.944 RESID 115 (K): CB 34.009 34.009 35.486 -1.477 RESID 115 (K): H 8.705 8.705 8.477 0.228 RESID 116 (D): HA 4.191 4.191 4.474 -0.283 RESID 116 (D): C 176.002 176.002 176.791 -0.789 RESID 116 (D): CA 56.314 56.314 55.499 0.815 RESID 116 (D): CB 40.447 40.447 41.016 -0.569 RESID 117 (N): N 116.913 116.913 119.377 -2.464 RESID 117 (N): HA 4.439 4.439 4.287 0.152 RESID 117 (N): C 174.246 174.246 173.728 0.518 RESID 117 (N): CA 54.433 54.433 54.202 0.231 RESID 117 (N): CB 38.182 38.182 38.098 0.084 RESID 117 (N): H 8.752 8.752 8.666 0.086 RESID 118 (E): N 116.615 116.615 118.805 -2.190 RESID 118 (E): HA 4.760 4.760 4.452 0.308 RESID 118 (E): C 177.397 177.397 175.658 1.739 RESID 118 (E): CA 54.309 54.309 54.782 -0.473 RESID 118 (E): CB 31.091 31.091 32.637 -1.546 RESID 118 (E): H 7.819 7.819 8.224 -0.405 RESID 119 (K): HA 4.165 4.165 4.085 0.080 RESID 119 (K): C 177.626 177.626 176.684 0.942 RESID 119 (K): CA 57.540 57.540 57.288 0.252 RESID 119 (K): CB 32.845 32.845 32.731 0.114 RESID 120 (K): HA 4.305 4.305 4.367 -0.062 RESID 120 (K): C 174.312 174.312 175.440 -1.128 RESID 120 (K): CA 57.106 57.106 55.850 1.256 RESID 120 (K): CB 33.188 33.188 33.974 -0.786 RESID 121 (L): HA 4.559 4.559 4.447 0.112 RESID 121 (L): C 174.893 174.893 174.983 -0.090 RESID 121 (L): CA 52.604 52.604 53.536 -0.932 RESID 121 (L): CB 39.606 39.606 42.743 -3.137 RESID 122 (V): HA 4.361 4.361 4.606 -0.245 RESID 122 (V): C 173.909 173.909 174.272 -0.363 RESID 122 (V): CA 62.028 62.028 61.136 0.892 RESID 122 (V): CB 33.594 33.594 34.000 -0.406 RESID 123 (F): HA 5.175 5.175 4.863 0.312 RESID 123 (F): C 173.230 173.230 173.042 0.188 RESID 123 (F): CA 56.314 56.314 56.179 0.135 RESID 123 (F): CB 40.832 40.832 41.684 -0.852 RESID 124 (T): N 121.688 121.688 123.495 -1.807 RESID 124 (T): HA 4.885 4.885 4.623 0.262 RESID 124 (T): C 170.874 170.874 172.289 -1.415 RESID 124 (T): CA 60.087 60.087 59.899 0.188 RESID 124 (T): CB 70.942 70.942 71.085 -0.143 RESID 124 (T): H 8.493 8.493 8.082 0.411 RESID 125 (V): N 125.781 125.781 120.823 4.958 RESID 125 (V): HA 4.516 4.516 4.915 -0.399 RESID 125 (V): C 173.796 173.796 173.044 0.752 RESID 125 (V): CA 59.792 59.792 58.881 0.911 RESID 125 (V): CB 33.234 33.234 35.303 -2.068 RESID 125 (V): H 8.275 8.275 7.924 0.351 RESID 126 (E): HA 4.889 4.889 4.648 0.241 RESID 126 (E): C 173.519 173.519 174.651 -1.132 RESID 126 (E): CA 53.966 53.966 54.619 -0.653 RESID 126 (E): CB 32.962 32.962 34.117 -1.155 RESID 126 (E): H 8.262 8.262 7.863 0.399 N HA C CA CB H RESID 3 (V): ----- -0.297 0.196 1.487 0.523 ----- RESID 4 (K): 0.311 -0.031 -0.821 0.646 -0.304 0.149 RESID 5 (G): 0.641 ----- 1.476 0.894 ----- 0.086 RESID 6 (C): -5.713 0.202 -2.012 -2.546 21.538 -1.420 RESID 7 (D): ----- -0.341 0.052 -0.004 -0.646 ----- RESID 8 (F): ----- 0.294 -1.810 0.670 0.240 ----- RESID 9 (T): -7.604 0.119 -0.027 -1.685 -0.136 -0.016 RESID 10 (T): 3.200 -0.137 -2.624 -0.614 -4.423 -0.295 RESID 11 (S): -0.775 -0.394 0.003 -1.570 0.098 -0.640 RESID 12 (E): 4.646 0.122 0.357 -0.602 0.155 0.137 RESID 13 (S): -3.589 -0.358 2.087 -0.303 -0.360 -0.346 RESID 14 (T): -1.131 0.101 -0.410 -1.467 0.201 0.265 RESID 15 (I): 6.893 -0.222 1.530 1.613 2.115 0.281 RESID 16 (F): -2.551 0.036 0.702 0.819 1.558 0.316 RESID 17 (S): -2.579 -0.340 -0.493 0.427 -0.112 0.064 RESID 18 (K): 2.924 0.213 -1.067 0.805 -0.419 0.710 RESID 19 (G): 3.566 ----- -0.209 -0.343 ----- 0.087 RESID 20 (Y): 1.190 -0.095 -0.550 0.276 -0.020 -0.944 RESID 21 (S): 0.334 -0.136 -0.172 0.656 0.443 0.250 RESID 22 (I): 1.317 0.325 0.397 -1.071 0.065 0.001 RESID 23 (N): ----- 0.080 -1.199 -0.927 0.179 ----- RESID 24 (E): -0.514 0.135 -0.865 -0.839 0.936 0.159 RESID 25 (I): ----- 0.182 -0.644 -0.675 0.511 ----- RESID 26 (S): -0.473 0.264 -0.460 -2.085 0.655 -0.529 RESID 27 (N): -0.247 0.200 1.249 0.787 0.521 0.716 RESID 28 (K): -2.349 0.271 0.956 -0.625 1.322 -0.069 RESID 29 (S): ----- -0.033 1.139 0.486 0.192 ----- RESID 30 (S): -0.853 -0.045 -1.363 1.149 -0.625 0.221 RESID 31 (N): -2.103 0.195 -0.817 -1.336 0.444 -0.492 RESID 32 (N): -1.881 0.003 -0.030 0.997 0.064 0.242 RESID 33 (Q): 1.711 0.115 -1.205 -0.408 0.119 0.035 RESID 34 (Q): ----- 0.117 1.003 0.051 3.205 -0.562 RESID 35 (D): ----- -0.450 0.976 1.138 -1.741 -0.174 RESID 36 (I): -3.327 -0.097 -0.478 1.606 -0.581 -0.250 RESID 37 (V): ----- -0.337 -0.734 0.766 -1.487 ----- RESID 38 (C): ----- 0.073 -2.210 -3.092 23.698 ----- RESID 39 (T): 0.681 0.036 0.484 -0.955 0.581 -0.308 RESID 40 (V): 4.199 -0.438 0.086 1.168 -0.662 0.772 RESID 41 (K): ----- 0.369 -0.190 -1.125 -1.544 ----- RESID 42 (A): ----- -0.266 -0.317 0.214 0.956 ----- RESID 43 (H): ----- -0.042 -1.621 -2.091 -2.572 0.011 RESID 44 (A): ----- -0.074 0.229 -0.700 -0.167 0.330 RESID 45 (N): -1.455 -0.505 -0.635 1.474 -1.429 -0.936 RESID 46 (D): 0.269 -0.202 -0.092 1.792 0.138 0.009 RESID 47 (L): 2.185 0.542 -1.134 -0.165 0.775 -0.404 RESID 48 (I): ----- 0.545 0.645 0.066 2.545 ----- RESID 49 (G): -8.164 ----- -2.239 2.187 ----- -0.544 RESID 50 (F): -1.678 0.406 -0.113 -0.845 0.444 0.400 RESID 51 (K): -1.245 0.154 1.648 -0.555 0.614 -0.074 RESID 52 (C): ----- -0.113 ----- -4.655 11.142 ----- RESID 53 (P): ----- -0.031 0.261 -0.818 -1.069 ----- RESID 54 (S): ----- -0.126 -0.270 0.671 0.208 ----- RESID 55 (N): -1.562 -0.238 0.044 0.338 -2.074 0.277 RESID 56 (Y): 0.616 0.166 0.983 -0.893 -2.135 -0.063 RESID 57 (S): 0.852 0.067 0.037 -0.095 0.126 0.961 RESID 58 (V): 4.809 0.418 -0.539 0.525 0.989 -0.437 RESID 59 (E): ----- -0.309 ----- 0.125 -0.433 ----- RESID 60 (P): ----- 0.070 0.357 -0.336 1.565 ----- RESID 61 (H): ----- -0.263 -0.240 0.970 -2.584 ----- RESID 62 (D): ----- 0.352 ----- -1.947 -0.810 ----- RESID 63 (C): 2.327 -0.651 -3.360 -0.001 12.577 -1.780 RESID 64 (F): -1.587 -0.214 0.136 0.521 3.241 -0.057 RESID 65 (V): 0.469 0.252 0.900 1.130 -0.962 1.497 RESID 66 (S): 1.375 0.124 1.224 -0.096 1.858 0.129 RESID 67 (A): -12.159 -0.296 0.815 0.470 2.847 1.025 RESID 68 (F): -0.327 -0.210 0.061 0.769 -1.266 -0.059 RESID 69 (N): -1.526 0.204 -0.505 -1.392 -0.015 -0.168 RESID 70 (L): -2.192 -0.196 0.416 0.118 -0.112 -0.230 RESID 71 (S): -0.124 0.051 -0.687 0.754 0.395 0.239 RESID 72 (G): 0.631 ----- 0.206 0.076 ----- 0.717 RESID 73 (K): 0.177 0.010 0.196 0.014 -0.763 -0.194 RESID 74 (N): ----- 0.020 -0.163 0.358 0.241 ----- RESID 75 (E): 0.439 0.106 0.377 -0.358 -0.432 0.074 RESID 76 (N): 2.530 -0.518 0.732 1.161 -0.372 -0.047 RESID 77 (L): 2.362 -0.421 0.654 1.532 -0.662 0.454 RESID 78 (E): ----- -0.066 -0.794 0.409 0.830 ----- RESID 79 (N): -1.486 0.119 -0.631 -0.841 1.202 0.014 RESID 80 (K): -0.793 0.084 -0.648 0.938 1.155 0.176 RESID 81 (L): ----- -0.230 -0.543 0.943 -0.939 ----- RESID 82 (K): ----- -0.045 0.124 0.007 -0.720 ----- RESID 83 (L): -4.485 0.091 -0.408 0.483 -0.501 -0.407 RESID 84 (T): -3.942 0.200 -1.068 -0.817 -0.122 0.190 RESID 85 (N): -0.023 -0.238 -0.843 0.413 1.851 0.085 RESID 86 (I): ----- -0.084 1.282 1.287 -0.219 ----- RESID 87 (I): 2.777 -0.280 0.044 0.141 1.792 0.659 RESID 88 (M): ----- -0.550 -0.836 -1.465 -1.199 ----- RESID 89 (D): ----- -0.226 1.057 -0.359 -2.021 ----- RESID 90 (H): ----- 0.114 -0.460 -0.765 -1.596 ----- RESID 91 (Y): ----- 0.214 2.231 -0.066 -0.948 ----- RESID 92 (N): 0.181 0.264 0.065 -0.156 0.286 -0.185 RESID 93 (N): 10.634 0.383 -0.530 -1.782 1.134 -0.057 RESID 94 (T): -2.044 -0.042 -0.897 1.259 0.127 0.362 RESID 95 (F): 1.563 -0.144 -0.060 -0.166 0.142 0.484 RESID 96 (Y): -4.663 0.546 0.860 -0.071 1.343 0.551 RESID 97 (S): -4.815 -0.571 -2.748 1.999 0.043 -0.240 RESID 98 (R): ----- 0.609 0.799 -0.646 0.467 ----- RESID 99 (L): ----- -0.347 ----- 1.524 -1.070 ----- RESID 100 (P): ----- 0.302 -0.936 -0.728 0.174 ----- RESID 101 (S): ----- -0.289 -0.879 0.575 0.059 ----- RESID 102 (L): -0.503 -0.076 -0.031 -0.107 0.172 -0.260 RESID 103 (I): ----- 0.008 -0.381 -1.720 0.326 ----- RESID 104 (S): 0.724 -0.057 -0.856 -0.140 0.388 0.008 RESID 105 (D): -2.956 -0.163 -0.931 -0.641 0.771 0.094 RESID 106 (N): -2.298 -0.098 -1.033 1.151 0.945 -0.060 RESID 107 (W): -2.208 -0.024 0.001 -0.143 2.553 -0.165 RESID 108 (K): ----- 0.821 0.284 0.827 0.096 ----- RESID 109 (F): ----- 0.193 0.466 -0.159 -0.200 ----- RESID 110 (F): 0.263 0.873 0.390 0.806 2.453 1.305 RESID 111 (C): -1.623 0.140 -1.302 -3.685 17.019 0.345 RESID 112 (V): ----- 0.180 0.738 -0.161 0.490 1.318 RESID 113 (C): ----- 0.199 -0.112 -4.523 14.457 ----- RESID 114 (S): -0.587 0.021 -0.309 -1.387 1.118 0.380 RESID 115 (K): ----- -0.391 -0.093 0.944 -1.477 0.228 RESID 116 (D): ----- -0.283 -0.789 0.815 -0.569 ----- RESID 117 (N): -2.464 0.152 0.518 0.231 0.084 0.086 RESID 118 (E): -2.190 0.308 1.739 -0.473 -1.546 -0.405 RESID 119 (K): ----- 0.080 0.942 0.252 0.114 ----- RESID 120 (K): ----- -0.062 -1.128 1.256 -0.786 ----- RESID 121 (L): ----- 0.112 -0.090 -0.932 -3.137 ----- RESID 122 (V): ----- -0.245 -0.363 0.892 -0.406 ----- RESID 123 (F): ----- 0.312 0.188 0.135 -0.852 ----- RESID 124 (T): -1.807 0.262 -1.415 0.188 -0.143 0.411 RESID 125 (V): 4.958 -0.399 0.752 0.911 -2.068 0.351 RESID 126 (E): ----- 0.241 -1.132 -0.653 -1.155 0.399 DATA CS_STAT_INFO N RMS: 3.293 ppm Count: 76 Average Difference: 0.458 +/- 3.283 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 129 Average Difference: -0.011 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 121 Average Difference: 0.157 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 125 Average Difference: 0.075 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 4.051 ppm Count: 121 Average Difference: -0.816 +/- 3.984 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 83 Average Difference: -0.063 +/- 0.523 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.416 -0.247 RESID 2 (K): C 176.160 176.160 176.363 -0.203 RESID 2 (K): CA 55.965 55.965 55.513 0.452 RESID 2 (K): CB 33.265 33.265 33.223 0.042 RESID 3 (V): HA 3.913 3.913 4.138 -0.225 RESID 3 (V): C 175.820 175.820 175.655 0.165 RESID 3 (V): CA 62.488 62.488 62.038 0.449 RESID 3 (V): CB 32.780 32.780 32.992 -0.212 RESID 4 (K): N 129.029 129.029 127.054 1.975 RESID 4 (K): HA 4.507 4.507 4.535 -0.028 RESID 4 (K): C 174.923 174.923 176.622 -1.699 RESID 4 (K): CA 57.303 57.303 56.355 0.949 RESID 4 (K): CB 32.251 32.251 32.090 0.161 RESID 4 (K): H 8.507 8.507 8.288 0.219 RESID 5 (G): N 110.242 110.242 109.862 0.380 RESID 5 (G): C 173.333 173.333 171.586 1.747 RESID 5 (G): CA 46.264 46.264 45.354 0.910 RESID 5 (G): H 8.138 8.138 8.259 -0.121 RESID 6 (C): N 114.306 114.306 119.706 -5.400 RESID 6 (C): HA 5.251 5.251 4.945 0.306 RESID 6 (C): C 170.891 170.891 172.933 -2.042 RESID 6 (C): CA 54.850 54.850 57.442 -2.592 RESID 6 (C): CB 51.150 51.150 29.182 21.968 RESID 6 (C): H 6.750 6.750 8.076 -1.326 RESID 7 (D): HA 4.748 4.748 5.003 -0.255 RESID 7 (D): C 175.607 175.607 175.578 0.029 RESID 7 (D): CA 52.238 52.238 52.428 -0.190 RESID 7 (D): CB 41.617 41.617 41.865 -0.248 RESID 8 (F): HA 4.877 4.877 4.597 0.280 RESID 8 (F): C 173.972 173.972 175.611 -1.639 RESID 8 (F): CA 59.455 59.455 58.472 0.983 RESID 8 (F): CB 39.219 39.219 38.968 0.251 RESID 9 (T): N 105.421 105.421 112.927 -7.506 RESID 9 (T): HA 4.611 4.611 4.449 0.162 RESID 9 (T): C 174.505 174.505 174.547 -0.042 RESID 9 (T): CA 61.988 61.988 63.267 -1.279 RESID 9 (T): CB 70.385 70.385 70.461 -0.076 RESID 9 (T): H 8.996 8.996 7.798 1.198 RESID 10 (T): N 118.757 118.757 115.760 2.997 RESID 10 (T): HA 4.526 4.526 4.576 -0.050 RESID 10 (T): C 171.202 171.202 173.992 -2.790 RESID 10 (T): CA 60.774 60.774 61.412 -0.638 RESID 10 (T): CB 68.040 68.040 72.399 -4.359 RESID 10 (T): H 7.199 7.199 7.274 -0.075 RESID 11 (S): N 117.117 117.117 118.895 -1.778 RESID 11 (S): HA 3.907 3.907 4.268 -0.361 RESID 11 (S): C 174.988 174.988 174.870 0.118 RESID 11 (S): CA 59.563 59.563 60.748 -1.185 RESID 11 (S): CB 63.599 63.599 63.481 0.118 RESID 11 (S): H 7.997 7.997 8.711 -0.714 RESID 12 (E): N 125.013 125.013 120.657 4.356 RESID 12 (E): HA 4.565 4.565 4.448 0.117 RESID 12 (E): C 175.108 175.108 175.425 -0.317 RESID 12 (E): CA 54.259 54.259 54.913 -0.653 RESID 12 (E): CB 28.928 28.928 29.559 -0.631 RESID 12 (E): H 8.375 8.375 8.233 0.142 RESID 13 (S): N 114.959 114.959 118.074 -3.115 RESID 13 (S): HA 4.130 4.130 4.485 -0.355 RESID 13 (S): C 176.833 176.833 174.880 1.953 RESID 13 (S): CA 58.707 58.707 58.591 0.116 RESID 13 (S): CB 63.598 63.598 64.908 -1.310 RESID 13 (S): H 7.879 7.879 8.086 -0.207 RESID 14 (T): N 117.688 117.688 114.081 3.607 RESID 14 (T): HA 4.348 4.348 4.379 -0.031 RESID 14 (T): C 174.550 174.550 174.759 -0.209 RESID 14 (T): CA 62.435 62.435 62.396 0.039 RESID 14 (T): CB 69.114 69.114 68.774 0.340 RESID 14 (T): H 8.978 8.978 8.645 0.333 RESID 15 (I): N 118.851 118.851 113.529 5.322 RESID 15 (I): HA 4.038 4.038 4.245 -0.207 RESID 15 (I): C 175.389 175.389 173.463 1.926 RESID 15 (I): CA 62.700 62.700 60.960 1.740 RESID 15 (I): CB 41.447 41.447 38.783 2.664 RESID 15 (I): H 7.947 7.947 7.552 0.395 RESID 16 (F): N 116.409 116.409 120.560 -4.151 RESID 16 (F): HA 5.518 5.518 5.512 0.006 RESID 16 (F): C 176.700 176.700 176.330 0.370 RESID 16 (F): CA 57.462 57.462 55.827 1.635 RESID 16 (F): CB 42.712 42.712 42.664 0.048 RESID 16 (F): H 7.792 7.792 7.473 0.319 RESID 17 (S): N 114.126 114.126 116.798 -2.672 RESID 17 (S): HA 3.984 3.984 4.291 -0.307 RESID 17 (S): C 174.203 174.203 175.001 -0.798 RESID 17 (S): CA 61.176 61.176 60.746 0.430 RESID 17 (S): CB 63.438 63.438 63.771 -0.333 RESID 17 (S): H 8.666 8.666 8.754 -0.088 RESID 18 (K): N 122.828 122.828 121.817 1.011 RESID 18 (K): HA 4.758 4.758 4.462 0.296 RESID 18 (K): C 174.029 174.029 174.783 -0.754 RESID 18 (K): CA 55.661 55.661 55.673 -0.012 RESID 18 (K): CB 35.049 35.049 34.906 0.143 RESID 18 (K): H 8.031 8.031 7.311 0.720 RESID 19 (G): N 112.051 112.051 110.978 1.073 RESID 19 (G): C 172.307 172.307 172.631 -0.324 RESID 19 (G): CA 44.946 44.946 45.054 -0.108 RESID 19 (G): H 8.092 8.092 7.909 0.183 RESID 20 (Y): N 120.060 120.060 118.931 1.129 RESID 20 (Y): HA 4.570 4.570 4.698 -0.128 RESID 20 (Y): C 173.557 173.557 174.821 -1.264 RESID 20 (Y): CA 57.512 57.512 57.109 0.403 RESID 20 (Y): CB 43.091 43.091 43.377 -0.286 RESID 20 (Y): H 7.968 7.968 8.975 -1.007 RESID 21 (S): N 115.201 115.201 115.874 -0.673 RESID 21 (S): HA 4.562 4.562 4.770 -0.208 RESID 21 (S): C 176.172 176.172 176.251 -0.079 RESID 21 (S): CA 56.537 56.537 55.512 1.025 RESID 21 (S): CB 65.257 65.257 64.798 0.459 RESID 21 (S): H 8.761 8.761 8.519 0.242 RESID 22 (I): N 122.867 122.867 122.992 -0.125 RESID 22 (I): HA 4.159 4.159 3.959 0.200 RESID 22 (I): C 177.561 177.561 177.076 0.485 RESID 22 (I): CA 62.713 62.713 63.779 -1.066 RESID 22 (I): CB 37.855 37.855 37.829 0.026 RESID 22 (I): H 8.646 8.646 8.680 -0.034 RESID 23 (N): HA 4.545 4.545 4.515 0.030 RESID 23 (N): C 176.647 176.647 177.214 -0.567 RESID 23 (N): CA 55.506 55.506 56.313 -0.807 RESID 23 (N): CB 38.453 38.453 38.134 0.319 RESID 24 (E): N 118.601 118.601 118.800 -0.199 RESID 24 (E): HA 4.286 4.286 4.099 0.187 RESID 24 (E): C 177.998 177.998 178.326 -0.328 RESID 24 (E): CA 58.306 58.306 59.383 -1.077 RESID 24 (E): CB 30.658 30.658 29.596 1.062 RESID 24 (E): H 7.837 7.837 8.415 -0.578 RESID 25 (I): HA 4.173 4.173 3.884 0.289 RESID 25 (I): C 176.641 176.641 177.185 -0.544 RESID 25 (I): CA 62.612 62.612 63.845 -1.233 RESID 25 (I): CB 38.360 38.360 38.266 0.094 RESID 26 (S): N 116.293 116.293 115.743 0.550 RESID 26 (S): HA 4.663 4.663 4.196 0.467 RESID 26 (S): C 174.462 174.462 175.280 -0.818 RESID 26 (S): CA 58.392 58.392 60.786 -2.394 RESID 26 (S): CB 64.380 64.380 63.894 0.486 RESID 26 (S): H 7.813 7.813 8.084 -0.271 RESID 27 (N): N 121.919 121.919 121.295 0.624 RESID 27 (N): HA 4.721 4.721 4.443 0.278 RESID 27 (N): C 175.869 175.869 174.804 1.065 RESID 27 (N): CA 54.010 54.010 53.523 0.487 RESID 27 (N): CB 38.640 38.640 37.766 0.874 RESID 27 (N): H 8.521 8.521 8.257 0.264 RESID 28 (K): N 121.697 121.697 123.853 -2.156 RESID 28 (K): HA 4.360 4.360 3.967 0.393 RESID 28 (K): C 176.952 176.952 176.421 0.531 RESID 28 (K): CA 56.967 56.967 57.297 -0.330 RESID 28 (K): CB 32.730 32.730 32.366 0.364 RESID 28 (K): H 8.367 8.367 8.150 0.217 RESID 29 (S): HA 4.498 4.498 4.284 0.214 RESID 29 (S): C 174.741 174.741 175.017 -0.276 RESID 29 (S): CA 58.557 58.557 60.418 -1.861 RESID 29 (S): CB 63.945 63.945 63.403 0.542 RESID 30 (S): N 116.470 116.470 120.292 -3.822 RESID 30 (S): HA 4.429 4.429 4.458 -0.029 RESID 30 (S): C 174.467 174.467 174.875 -0.408 RESID 30 (S): CA 58.616 58.616 59.753 -1.137 RESID 30 (S): CB 63.834 63.834 63.697 0.138 RESID 30 (S): H 8.140 8.140 8.866 -0.726 RESID 31 (N): N 119.457 119.457 116.554 2.903 RESID 31 (N): HA 4.697 4.697 4.816 -0.119 RESID 31 (N): C 174.930 174.930 174.460 0.470 RESID 31 (N): CA 53.583 53.583 52.835 0.748 RESID 31 (N): CB 38.733 38.733 38.830 -0.097 RESID 31 (N): H 8.354 8.354 8.264 0.090 RESID 32 (N): N 118.038 118.038 117.505 0.533 RESID 32 (N): HA 4.698 4.698 4.724 -0.026 RESID 32 (N): C 174.979 174.979 173.325 1.654 RESID 32 (N): CA 53.580 53.580 52.629 0.951 RESID 32 (N): CB 38.810 38.810 39.213 -0.403 RESID 32 (N): H 8.218 8.218 7.624 0.594 RESID 33 (Q): N 119.603 119.603 118.828 0.775 RESID 33 (Q): HA 4.353 4.353 4.414 -0.061 RESID 33 (Q): C 175.735 175.735 176.448 -0.713 RESID 33 (Q): CA 55.883 55.883 56.065 -0.182 RESID 33 (Q): CB 29.131 29.131 29.200 -0.069 RESID 33 (Q): H 8.337 8.337 8.369 -0.032 RESID 34 (Q): HA 4.278 4.278 4.191 0.087 RESID 34 (Q): C 175.170 175.170 174.327 0.843 RESID 34 (Q): CA 56.102 56.102 55.811 0.291 RESID 34 (Q): CB 29.870 29.870 27.424 2.446 RESID 34 (Q): H 8.087 8.087 8.753 -0.666 RESID 35 (D): HA 4.720 4.720 5.151 -0.431 RESID 35 (D): C 175.810 175.810 174.800 1.010 RESID 35 (D): CA 54.292 54.292 53.189 1.103 RESID 35 (D): CB 41.462 41.462 43.892 -2.429 RESID 35 (D): H 8.033 8.033 8.161 -0.128 RESID 36 (I): N 122.378 122.378 125.120 -2.742 RESID 36 (I): HA 4.064 4.064 4.260 -0.196 RESID 36 (I): C 173.823 173.823 174.318 -0.495 RESID 36 (I): CA 60.506 60.506 59.091 1.415 RESID 36 (I): CB 37.712 37.712 38.358 -0.646 RESID 36 (I): H 8.421 8.421 8.353 0.068 RESID 37 (V): HA 4.507 4.507 4.869 -0.362 RESID 37 (V): C 174.956 174.956 175.606 -0.650 RESID 37 (V): CA 61.535 61.535 60.666 0.869 RESID 37 (V): CB 32.932 32.932 34.447 -1.515 RESID 38 (C): HA 4.781 4.781 4.679 0.102 RESID 38 (C): C 172.106 172.106 174.473 -2.367 RESID 38 (C): CA 55.218 55.218 58.211 -2.993 RESID 38 (C): CB 49.957 49.957 26.657 23.300 RESID 39 (T): N 123.385 123.385 123.683 -0.298 RESID 39 (T): HA 4.998 4.998 5.127 -0.129 RESID 39 (T): C 174.687 174.687 173.767 0.920 RESID 39 (T): CA 61.514 61.514 62.572 -1.058 RESID 39 (T): CB 69.880 69.880 69.397 0.483 RESID 39 (T): H 8.229 8.229 8.688 -0.459 RESID 40 (V): N 125.782 125.782 122.267 3.515 RESID 40 (V): HA 4.280 4.280 4.671 -0.391 RESID 40 (V): C 173.622 173.622 173.706 -0.084 RESID 40 (V): CA 60.407 60.407 59.515 0.892 RESID 40 (V): CB 34.800 34.800 34.641 0.159 RESID 40 (V): H 8.892 8.892 8.149 0.743 RESID 41 (K): HA 4.905 4.905 4.552 0.353 RESID 41 (K): C 175.624 175.624 175.531 0.093 RESID 41 (K): CA 54.247 54.247 55.321 -1.074 RESID 41 (K): CB 31.902 31.902 33.656 -1.754 RESID 42 (A): HA 4.307 4.307 4.549 -0.242 RESID 42 (A): C 175.028 175.028 175.375 -0.347 RESID 42 (A): CA 51.544 51.544 51.312 0.232 RESID 42 (A): CB 22.233 22.233 20.756 1.477 RESID 43 (H): HA 4.779 4.779 4.754 0.025 RESID 43 (H): C 172.767 172.767 175.032 -2.265 RESID 43 (H): CA 53.601 53.601 55.503 -1.902 RESID 43 (H): CB 31.299 31.299 33.881 -2.582 RESID 43 (H): H 8.722 8.722 8.649 0.073 RESID 44 (A): HA 4.040 4.040 4.065 -0.025 RESID 44 (A): C 178.087 178.087 177.882 0.205 RESID 44 (A): CA 53.862 53.862 54.437 -0.575 RESID 44 (A): CB 19.024 19.024 18.899 0.124 RESID 44 (A): H 8.468 8.468 8.019 0.449 RESID 45 (N): N 113.483 113.483 113.769 -0.286 RESID 45 (N): HA 4.342 4.342 4.794 -0.452 RESID 45 (N): C 174.441 174.441 174.293 0.148 RESID 45 (N): CA 55.328 55.328 53.082 2.246 RESID 45 (N): CB 38.679 38.679 39.700 -1.021 RESID 45 (N): H 7.356 7.356 8.445 -1.089 RESID 46 (D): N 120.941 120.941 120.018 0.923 RESID 46 (D): HA 4.591 4.591 4.760 -0.169 RESID 46 (D): C 175.724 175.724 175.807 -0.083 RESID 46 (D): CA 56.169 56.169 54.672 1.496 RESID 46 (D): CB 41.519 41.519 41.308 0.211 RESID 46 (D): H 7.959 7.959 8.309 -0.350 RESID 47 (L): N 123.735 123.735 121.527 2.208 RESID 47 (L): HA 4.976 4.976 4.433 0.543 RESID 47 (L): C 175.735 175.735 176.859 -1.124 RESID 47 (L): CA 54.691 54.691 54.842 -0.151 RESID 47 (L): CB 43.566 43.566 42.704 0.862 RESID 47 (L): H 8.156 8.156 8.519 -0.363 RESID 48 (I): HA 6.271 6.271 5.655 0.616 RESID 48 (I): C 175.979 175.979 175.331 0.648 RESID 48 (I): CA 58.953 58.953 58.916 0.037 RESID 48 (I): CB 44.138 44.138 41.444 2.694 RESID 49 (G): N 102.726 102.726 110.850 -8.124 RESID 49 (G): C 169.506 169.506 171.775 -2.269 RESID 49 (G): CA 48.190 48.190 46.020 2.170 RESID 49 (G): H 7.900 7.900 8.543 -0.643 RESID 50 (F): N 111.884 111.884 113.373 -1.489 RESID 50 (F): HA 3.913 3.913 3.512 0.401 RESID 50 (F): C 171.823 171.823 171.846 -0.023 RESID 50 (F): CA 55.727 55.727 56.670 -0.943 RESID 50 (F): CB 41.029 41.029 40.041 0.988 RESID 50 (F): H 8.248 8.248 7.877 0.371 RESID 51 (K): N 117.924 117.924 119.088 -1.164 RESID 51 (K): HA 5.384 5.384 5.283 0.101 RESID 51 (K): C 176.140 176.140 174.503 1.637 RESID 51 (K): CA 54.421 54.421 55.007 -0.586 RESID 51 (K): CB 37.920 37.920 37.289 0.631 RESID 51 (K): H 7.857 7.857 7.853 0.004 RESID 52 (C): HA 5.021 5.021 5.293 -0.272 RESID 52 (C): CA 52.191 52.191 56.441 -4.250 RESID 52 (C): CB 41.187 41.187 29.478 11.709 RESID 53 (P): HA 4.377 4.377 4.399 -0.022 RESID 53 (P): C 177.624 177.624 177.013 0.611 RESID 53 (P): CA 62.570 62.570 63.030 -0.460 RESID 53 (P): CB 31.256 31.256 32.258 -1.002 RESID 54 (S): HA 4.106 4.106 4.275 -0.169 RESID 54 (S): C 174.271 174.271 174.530 -0.259 RESID 54 (S): CA 61.221 61.221 60.367 0.854 RESID 54 (S): CB 63.243 63.243 63.284 -0.041 RESID 55 (N): N 115.116 115.116 116.628 -1.512 RESID 55 (N): HA 4.673 4.673 4.771 -0.098 RESID 55 (N): C 174.556 174.556 174.857 -0.301 RESID 55 (N): CA 53.864 53.864 53.481 0.383 RESID 55 (N): CB 36.924 36.924 39.013 -2.088 RESID 55 (N): H 8.712 8.712 8.152 0.560 RESID 56 (Y): N 120.489 120.489 118.716 1.773 RESID 56 (Y): HA 4.692 4.692 4.548 0.144 RESID 56 (Y): C 176.019 176.019 175.174 0.845 RESID 56 (Y): CA 57.469 57.469 58.094 -0.625 RESID 56 (Y): CB 38.698 38.698 40.523 -1.825 RESID 56 (Y): H 7.637 7.637 7.630 0.007 RESID 57 (S): N 117.381 117.381 115.559 1.822 RESID 57 (S): HA 4.915 4.915 4.803 0.112 RESID 57 (S): C 173.649 173.649 173.833 -0.184 RESID 57 (S): CA 57.586 57.586 56.449 1.137 RESID 57 (S): CB 64.766 64.766 64.126 0.639 RESID 57 (S): H 9.323 9.323 8.342 0.981 RESID 58 (V): N 125.696 125.696 123.287 2.409 RESID 58 (V): HA 4.812 4.812 4.400 0.412 RESID 58 (V): C 174.911 174.911 175.249 -0.338 RESID 58 (V): CA 61.889 61.889 61.563 0.326 RESID 58 (V): CB 33.185 33.185 32.388 0.797 RESID 58 (V): H 8.474 8.474 8.800 -0.326 RESID 59 (E): HA 4.660 4.660 4.895 -0.235 RESID 59 (E): CA 52.599 52.599 53.095 -0.496 RESID 59 (E): CB 32.910 32.910 33.176 -0.266 RESID 60 (P): HA 4.700 4.700 4.656 0.044 RESID 60 (P): C 176.708 176.708 176.572 0.136 RESID 60 (P): CA 62.731 62.731 63.167 -0.436 RESID 60 (P): CB 34.006 34.006 32.334 1.671 RESID 61 (H): HA 4.363 4.363 4.599 -0.236 RESID 61 (H): C 174.320 174.320 174.716 -0.396 RESID 61 (H): CA 58.473 58.473 57.318 1.155 RESID 61 (H): CB 28.515 28.515 30.958 -2.443 RESID 62 (D): HA 5.043 5.043 4.682 0.361 RESID 62 (D): CA 51.338 51.338 53.103 -1.765 RESID 62 (D): CB 38.510 38.510 39.503 -0.993 RESID 63 (C): N 120.346 120.346 117.996 2.350 RESID 63 (C): HA 4.223 4.223 4.706 -0.483 RESID 63 (C): C 171.976 171.976 175.460 -3.484 RESID 63 (C): CA 59.504 59.504 60.274 -0.770 RESID 63 (C): CB 41.081 41.081 27.953 13.128 RESID 63 (C): H 6.446 6.446 8.222 -1.776 RESID 64 (F): N 116.155 116.155 117.401 -1.246 RESID 64 (F): HA 4.220 4.220 4.448 -0.228 RESID 64 (F): C 177.110 177.110 176.956 0.154 RESID 64 (F): CA 59.591 59.591 58.995 0.596 RESID 64 (F): CB 41.149 41.149 37.920 3.229 RESID 64 (F): H 7.697 7.697 7.663 0.034 RESID 65 (V): N 119.794 119.794 119.192 0.602 RESID 65 (V): HA 3.965 3.965 3.670 0.295 RESID 65 (V): C 176.948 176.948 176.004 0.944 RESID 65 (V): CA 66.963 66.963 65.930 1.033 RESID 65 (V): CB 31.084 31.084 32.117 -1.033 RESID 65 (V): H 8.449 8.449 7.149 1.300 RESID 66 (S): N 113.648 113.648 112.821 0.827 RESID 66 (S): HA 5.041 5.041 4.707 0.334 RESID 66 (S): C 173.905 173.905 172.658 1.247 RESID 66 (S): CA 56.701 56.701 56.969 -0.268 RESID 66 (S): CB 65.738 65.738 63.902 1.836 RESID 66 (S): H 7.706 7.706 7.670 0.036 RESID 67 (A): N 115.370 115.370 126.791 -11.421 RESID 67 (A): HA 4.044 4.044 4.262 -0.218 RESID 67 (A): C 175.316 175.316 174.527 0.789 RESID 67 (A): CA 52.122 52.122 51.641 0.481 RESID 67 (A): CB 23.827 23.827 20.628 3.199 RESID 67 (A): H 9.280 9.280 7.586 1.694 RESID 68 (F): N 116.820 116.820 117.586 -0.766 RESID 68 (F): HA 4.999 4.999 5.171 -0.172 RESID 68 (F): C 176.533 176.533 176.493 0.040 RESID 68 (F): CA 57.538 57.538 56.954 0.584 RESID 68 (F): CB 38.964 38.964 39.588 -0.624 RESID 68 (F): H 8.520 8.520 8.584 -0.064 RESID 69 (N): N 118.203 118.203 121.303 -3.100 RESID 69 (N): HA 5.042 5.042 4.686 0.356 RESID 69 (N): C 176.820 176.820 177.450 -0.630 RESID 69 (N): CA 51.036 51.036 52.776 -1.740 RESID 69 (N): CB 39.494 39.494 39.096 0.398 RESID 69 (N): H 8.498 8.498 8.646 -0.148 RESID 70 (L): N 118.189 118.189 120.866 -2.677 RESID 70 (L): HA 4.279 4.279 4.345 -0.066 RESID 70 (L): C 178.484 178.484 177.891 0.593 RESID 70 (L): CA 57.764 57.764 57.868 -0.104 RESID 70 (L): CB 41.638 41.638 41.840 -0.202 RESID 70 (L): H 8.514 8.514 8.843 -0.329 RESID 71 (S): N 113.939 113.939 112.647 1.292 RESID 71 (S): HA 4.572 4.572 4.493 0.079 RESID 71 (S): C 174.682 174.682 175.288 -0.606 RESID 71 (S): CA 58.758 58.758 58.501 0.257 RESID 71 (S): CB 63.762 63.762 63.269 0.493 RESID 71 (S): H 8.049 8.049 8.055 -0.006 RESID 72 (G): N 109.936 109.936 108.211 1.725 RESID 72 (G): C 173.549 173.549 173.740 -0.191 RESID 72 (G): CA 45.638 45.638 45.518 0.120 RESID 72 (G): H 8.641 8.641 7.968 0.673 RESID 73 (K): N 119.884 119.884 119.329 0.555 RESID 73 (K): HA 4.553 4.553 4.527 0.026 RESID 73 (K): C 175.750 175.750 175.392 0.358 RESID 73 (K): CA 54.658 54.658 54.920 -0.262 RESID 73 (K): CB 33.741 33.741 33.749 -0.008 RESID 73 (K): H 7.738 7.738 7.829 -0.091 RESID 74 (N): HA 4.520 4.520 4.783 -0.263 RESID 74 (N): C 174.680 174.680 174.999 -0.319 RESID 74 (N): CA 54.232 54.232 53.345 0.887 RESID 74 (N): CB 39.327 39.327 38.480 0.847 RESID 75 (E): N 124.834 124.834 126.291 -1.457 RESID 75 (E): HA 4.598 4.598 4.429 0.169 RESID 75 (E): C 174.547 174.547 175.785 -1.238 RESID 75 (E): CA 54.887 54.887 54.848 0.039 RESID 75 (E): CB 32.908 32.908 33.840 -0.932 RESID 75 (E): H 8.835 8.835 8.374 0.461 RESID 76 (N): N 121.549 121.549 121.487 0.062 RESID 76 (N): HA 4.675 4.675 4.747 -0.072 RESID 76 (N): C 175.670 175.670 175.964 -0.294 RESID 76 (N): CA 54.120 54.120 53.987 0.133 RESID 76 (N): CB 39.042 39.042 38.772 0.270 RESID 76 (N): H 8.580 8.580 8.693 -0.113 RESID 77 (L): N 125.808 125.808 124.335 1.473 RESID 77 (L): HA 4.107 4.107 4.542 -0.435 RESID 77 (L): C 178.104 178.104 177.225 0.879 RESID 77 (L): CA 55.991 55.991 54.401 1.590 RESID 77 (L): CB 42.384 42.384 42.874 -0.490 RESID 77 (L): H 8.610 8.610 8.326 0.284 RESID 78 (E): HA 4.016 4.016 4.141 -0.125 RESID 78 (E): C 176.833 176.833 178.028 -1.195 RESID 78 (E): CA 59.650 59.650 59.010 0.640 RESID 78 (E): CB 29.684 29.684 28.590 1.094 RESID 79 (N): N 114.719 114.719 116.645 -1.926 RESID 79 (N): HA 4.564 4.564 4.430 0.134 RESID 79 (N): C 175.510 175.510 176.297 -0.787 RESID 79 (N): CA 54.392 54.392 55.139 -0.747 RESID 79 (N): CB 38.718 38.718 38.071 0.647 RESID 79 (N): H 8.257 8.257 8.182 0.075 RESID 80 (K): N 118.906 118.906 118.363 0.543 RESID 80 (K): HA 4.293 4.293 4.203 0.090 RESID 80 (K): C 175.748 175.748 176.353 -0.605 RESID 80 (K): CA 57.765 57.765 56.954 0.811 RESID 80 (K): CB 34.345 34.345 33.090 1.255 RESID 80 (K): H 7.818 7.818 7.197 0.621 RESID 81 (L): HA 4.150 4.150 4.384 -0.234 RESID 81 (L): C 174.688 174.688 175.124 -0.436 RESID 81 (L): CA 54.522 54.522 53.747 0.775 RESID 81 (L): CB 43.063 43.063 44.493 -1.430 RESID 82 (K): HA 4.169 4.169 4.216 -0.047 RESID 82 (K): C 175.701 175.701 175.608 0.093 RESID 82 (K): CA 56.168 56.168 55.427 0.741 RESID 82 (K): CB 30.017 30.017 29.998 0.019 RESID 83 (L): N 120.762 120.762 124.700 -3.938 RESID 83 (L): HA 4.420 4.420 4.324 0.096 RESID 83 (L): C 177.184 177.184 177.663 -0.479 RESID 83 (L): CA 55.219 55.219 54.813 0.406 RESID 83 (L): CB 42.311 42.311 42.819 -0.508 RESID 83 (L): H 7.485 7.485 7.862 -0.377 RESID 84 (T): N 110.955 110.955 114.329 -3.374 RESID 84 (T): HA 4.712 4.712 4.588 0.124 RESID 84 (T): C 173.001 173.001 174.045 -1.044 RESID 84 (T): CA 59.883 59.883 60.675 -0.791 RESID 84 (T): CB 71.825 71.825 71.751 0.074 RESID 84 (T): H 8.519 8.519 8.453 0.066 RESID 85 (N): N 117.589 117.589 117.452 0.137 RESID 85 (N): HA 4.146 4.146 4.423 -0.277 RESID 85 (N): C 173.572 173.572 174.441 -0.869 RESID 85 (N): CA 54.319 54.319 53.806 0.513 RESID 85 (N): CB 38.908 38.908 37.145 1.763 RESID 85 (N): H 8.850 8.850 8.754 0.096 RESID 86 (I): HA 4.292 4.292 4.183 0.109 RESID 86 (I): C 177.346 177.346 176.095 1.251 RESID 86 (I): CA 62.807 62.807 61.574 1.233 RESID 86 (I): CB 38.699 38.699 38.852 -0.153 RESID 87 (I): N 131.807 131.807 129.040 2.767 RESID 87 (I): HA 4.255 4.255 4.515 -0.260 RESID 87 (I): C 174.493 174.493 174.372 0.121 RESID 87 (I): CA 60.152 60.152 60.047 0.105 RESID 87 (I): CB 41.110 41.110 38.671 2.439 RESID 87 (I): H 9.166 9.166 8.472 0.694 RESID 88 (M): HA 4.017 4.017 4.688 -0.671 RESID 88 (M): C 173.613 173.613 174.437 -0.824 RESID 88 (M): CA 53.287 53.287 54.942 -1.655 RESID 88 (M): CB 33.478 33.478 34.628 -1.150 RESID 89 (D): HA 4.697 4.697 4.891 -0.194 RESID 89 (D): C 176.750 176.750 175.816 0.934 RESID 89 (D): CA 52.101 52.101 52.838 -0.737 RESID 89 (D): CB 40.191 40.191 41.329 -1.138 RESID 90 (H): HA 4.441 4.441 4.378 0.063 RESID 90 (H): C 175.625 175.625 176.860 -1.235 RESID 90 (H): CA 58.254 58.254 59.107 -0.853 RESID 90 (H): CB 28.579 28.579 30.475 -1.896 RESID 91 (Y): HA 4.440 4.440 4.236 0.204 RESID 91 (Y): C 177.915 177.915 175.773 2.142 RESID 91 (Y): CA 60.760 60.760 61.186 -0.426 RESID 91 (Y): CB 38.067 38.067 38.564 -0.497 RESID 92 (N): N 113.661 113.661 112.791 0.870 RESID 92 (N): HA 4.773 4.773 4.423 0.350 RESID 92 (N): C 174.762 174.762 174.493 0.269 RESID 92 (N): CA 52.615 52.615 52.798 -0.183 RESID 92 (N): CB 39.282 39.282 38.138 1.144 RESID 92 (N): H 7.713 7.713 8.466 -0.753 RESID 93 (N): N 125.176 125.176 114.872 10.304 RESID 93 (N): HA 4.709 4.709 4.287 0.422 RESID 93 (N): C 172.729 172.729 173.380 -0.651 RESID 93 (N): CA 52.735 52.735 54.436 -1.701 RESID 93 (N): CB 37.961 37.961 37.340 0.621 RESID 93 (N): H 7.804 7.804 7.588 0.216 RESID 94 (T): N 109.900 109.900 112.085 -2.185 RESID 94 (T): HA 4.852 4.852 4.911 -0.059 RESID 94 (T): C 170.824 170.824 171.633 -0.809 RESID 94 (T): CA 61.817 61.817 60.464 1.353 RESID 94 (T): CB 71.074 71.074 70.870 0.204 RESID 94 (T): H 7.654 7.654 7.407 0.247 RESID 95 (F): N 126.721 126.721 125.065 1.656 RESID 95 (F): HA 5.108 5.108 5.027 0.081 RESID 95 (F): C 174.143 174.143 173.972 0.171 RESID 95 (F): CA 55.569 55.569 55.883 -0.314 RESID 95 (F): CB 42.793 42.793 42.722 0.071 RESID 95 (F): H 8.166 8.166 7.704 0.462 RESID 96 (Y): N 115.709 115.709 120.291 -4.582 RESID 96 (Y): HA 6.067 6.067 5.481 0.586 RESID 96 (Y): C 175.734 175.734 174.643 1.091 RESID 96 (Y): CA 56.432 56.432 56.661 -0.229 RESID 96 (Y): CB 44.167 44.167 42.912 1.255 RESID 96 (Y): H 9.149 9.149 8.665 0.484 RESID 97 (S): N 109.503 109.503 114.487 -4.984 RESID 97 (S): HA 4.430 4.430 4.938 -0.508 RESID 97 (S): C 170.684 170.684 172.983 -2.299 RESID 97 (S): CA 59.324 59.324 57.249 2.075 RESID 97 (S): CB 66.341 66.341 64.957 1.384 RESID 97 (S): H 8.921 8.921 9.288 -0.367 RESID 98 (R): HA 5.394 5.394 4.717 0.677 RESID 98 (R): C 175.850 175.850 174.766 1.084 RESID 98 (R): CA 54.176 54.176 54.950 -0.774 RESID 98 (R): CB 33.127 33.127 32.392 0.735 RESID 99 (L): HA 4.330 4.330 4.665 -0.335 RESID 99 (L): CA 53.806 53.806 52.613 1.193 RESID 99 (L): CB 40.903 40.903 42.286 -1.383 RESID 100 (P): HA 4.676 4.676 4.365 0.311 RESID 100 (P): C 175.744 175.744 176.580 -0.836 RESID 100 (P): CA 62.289 62.289 63.029 -0.740 RESID 100 (P): CB 32.786 32.786 32.616 0.170 RESID 101 (S): HA 4.126 4.126 4.350 -0.224 RESID 101 (S): C 173.214 173.214 174.016 -0.802 RESID 101 (S): CA 60.265 60.265 59.902 0.363 RESID 101 (S): CB 63.660 63.660 63.616 0.044 RESID 102 (L): N 121.389 121.389 121.544 -0.155 RESID 102 (L): HA 4.532 4.532 4.580 -0.048 RESID 102 (L): C 175.187 175.187 175.195 -0.008 RESID 102 (L): CA 54.686 54.686 54.762 -0.076 RESID 102 (L): CB 44.380 44.380 44.267 0.113 RESID 102 (L): H 7.179 7.179 7.416 -0.237 RESID 103 (I): HA 4.443 4.443 4.441 0.002 RESID 103 (I): C 175.490 175.490 175.645 -0.155 RESID 103 (I): CA 59.909 59.909 61.349 -1.440 RESID 103 (I): CB 39.678 39.678 39.272 0.406 RESID 104 (S): N 120.807 120.807 121.153 -0.346 RESID 104 (S): HA 4.581 4.581 4.559 0.022 RESID 104 (S): C 173.234 173.234 174.381 -1.147 RESID 104 (S): CA 58.166 58.166 58.309 -0.143 RESID 104 (S): CB 64.341 64.341 63.741 0.600 RESID 104 (S): H 8.471 8.471 8.430 0.041 RESID 105 (D): N 119.103 119.103 122.046 -2.943 RESID 105 (D): HA 4.649 4.649 4.824 -0.175 RESID 105 (D): C 174.991 174.991 175.857 -0.866 RESID 105 (D): CA 53.734 53.734 54.242 -0.507 RESID 105 (D): CB 42.477 42.477 41.825 0.652 RESID 105 (D): H 8.060 8.060 8.072 -0.012 RESID 106 (N): N 116.036 116.036 118.230 -2.194 RESID 106 (N): HA 4.735 4.735 4.876 -0.141 RESID 106 (N): C 174.308 174.308 175.292 -0.984 RESID 106 (N): CA 53.780 53.780 52.524 1.256 RESID 106 (N): CB 39.022 39.022 38.146 0.876 RESID 106 (N): H 8.389 8.389 8.462 -0.073 RESID 107 (W): N 119.645 119.645 120.100 -0.455 RESID 107 (W): HA 4.829 4.829 4.667 0.162 RESID 107 (W): C 174.949 174.949 174.521 0.428 RESID 107 (W): CA 56.192 56.192 55.924 0.268 RESID 107 (W): CB 32.213 32.213 29.800 2.413 RESID 107 (W): H 7.846 7.846 7.740 0.106 RESID 108 (K): HA 5.462 5.462 4.719 0.743 RESID 108 (K): C 174.986 174.986 174.899 0.087 RESID 108 (K): CA 56.196 56.196 55.379 0.817 RESID 108 (K): CB 36.215 36.215 35.608 0.607 RESID 109 (F): HA 5.545 5.545 5.339 0.206 RESID 109 (F): C 172.950 172.950 172.561 0.389 RESID 109 (F): CA 56.420 56.420 56.114 0.306 RESID 109 (F): CB 41.891 41.891 41.959 -0.068 RESID 110 (F): N 115.390 115.390 114.837 0.553 RESID 110 (F): HA 6.032 6.032 5.126 0.906 RESID 110 (F): C 173.892 173.892 173.647 0.245 RESID 110 (F): CA 56.232 56.232 55.407 0.825 RESID 110 (F): CB 43.366 43.366 40.861 2.505 RESID 110 (F): H 9.267 9.267 7.621 1.646 RESID 111 (C): N 116.463 116.463 117.676 -1.213 RESID 111 (C): HA 5.061 5.061 4.981 0.080 RESID 111 (C): C 171.900 171.900 173.178 -1.278 RESID 111 (C): CA 53.852 53.852 57.560 -3.708 RESID 111 (C): CB 47.830 47.830 31.314 16.516 RESID 111 (C): H 9.274 9.274 8.713 0.561 RESID 112 (V): HA 5.202 5.202 5.209 -0.007 RESID 112 (V): C 175.041 175.041 174.450 0.591 RESID 112 (V): CA 60.443 60.443 60.399 0.044 RESID 112 (V): CB 36.577 36.577 36.026 0.551 RESID 112 (V): H 9.605 9.605 8.494 1.111 RESID 113 (C): HA 5.760 5.760 5.649 0.111 RESID 113 (C): C 173.601 173.601 173.979 -0.378 RESID 113 (C): CA 52.821 52.821 57.518 -4.697 RESID 113 (C): CB 43.946 43.946 29.475 14.471 RESID 114 (S): N 117.968 117.968 118.630 -0.662 RESID 114 (S): HA 5.093 5.093 5.017 0.076 RESID 114 (S): C 172.267 172.267 172.643 -0.376 RESID 114 (S): CA 56.677 56.677 58.182 -1.505 RESID 114 (S): CB 66.795 66.795 65.983 0.812 RESID 114 (S): H 9.250 9.250 9.311 -0.061 RESID 115 (K): HA 4.106 4.106 4.460 -0.354 RESID 115 (K): C 174.527 174.527 174.448 0.079 RESID 115 (K): CA 55.922 55.922 55.135 0.787 RESID 115 (K): CB 34.009 34.009 36.337 -2.328 RESID 115 (K): H 8.705 8.705 8.334 0.371 RESID 116 (D): HA 4.191 4.191 4.503 -0.312 RESID 116 (D): C 176.002 176.002 176.660 -0.658 RESID 116 (D): CA 56.314 56.314 55.331 0.983 RESID 116 (D): CB 40.447 40.447 40.953 -0.506 RESID 117 (N): N 116.913 116.913 119.683 -2.770 RESID 117 (N): HA 4.439 4.439 4.186 0.253 RESID 117 (N): C 174.246 174.246 173.722 0.524 RESID 117 (N): CA 54.433 54.433 54.587 -0.155 RESID 117 (N): CB 38.182 38.182 38.091 0.091 RESID 117 (N): H 8.752 8.752 8.618 0.134 RESID 118 (E): N 116.615 116.615 118.008 -1.393 RESID 118 (E): HA 4.760 4.760 4.450 0.310 RESID 118 (E): C 177.397 177.397 175.421 1.976 RESID 118 (E): CA 54.309 54.309 55.319 -1.010 RESID 118 (E): CB 31.091 31.091 33.224 -2.133 RESID 118 (E): H 7.819 7.819 8.211 -0.392 RESID 119 (K): HA 4.165 4.165 4.110 0.055 RESID 119 (K): C 177.626 177.626 176.941 0.685 RESID 119 (K): CA 57.540 57.540 56.782 0.758 RESID 119 (K): CB 32.845 32.845 32.871 -0.026 RESID 120 (K): HA 4.305 4.305 4.382 -0.077 RESID 120 (K): C 174.312 174.312 175.589 -1.277 RESID 120 (K): CA 57.106 57.106 55.919 1.187 RESID 120 (K): CB 33.188 33.188 33.753 -0.565 RESID 121 (L): HA 4.559 4.559 4.357 0.202 RESID 121 (L): C 174.893 174.893 175.110 -0.217 RESID 121 (L): CA 52.604 52.604 53.541 -0.937 RESID 121 (L): CB 39.606 39.606 42.780 -3.174 RESID 122 (V): HA 4.361 4.361 4.685 -0.324 RESID 122 (V): C 173.909 173.909 174.317 -0.408 RESID 122 (V): CA 62.028 62.028 61.282 0.746 RESID 122 (V): CB 33.594 33.594 34.115 -0.521 RESID 123 (F): HA 5.175 5.175 4.894 0.281 RESID 123 (F): C 173.230 173.230 173.084 0.146 RESID 123 (F): CA 56.314 56.314 56.063 0.251 RESID 123 (F): CB 40.832 40.832 42.029 -1.197 RESID 124 (T): N 121.688 121.688 123.180 -1.492 RESID 124 (T): HA 4.885 4.885 4.625 0.260 RESID 124 (T): C 170.874 170.874 172.143 -1.269 RESID 124 (T): CA 60.087 60.087 59.850 0.237 RESID 124 (T): CB 70.942 70.942 71.220 -0.278 RESID 124 (T): H 8.493 8.493 8.403 0.090 RESID 125 (V): N 125.781 125.781 120.161 5.620 RESID 125 (V): HA 4.516 4.516 4.990 -0.474 RESID 125 (V): C 173.796 173.796 172.695 1.101 RESID 125 (V): CA 59.792 59.792 58.819 0.973 RESID 125 (V): CB 33.234 33.234 35.527 -2.293 RESID 125 (V): H 8.275 8.275 7.700 0.575 RESID 126 (E): HA 4.889 4.889 4.648 0.241 RESID 126 (E): C 173.519 173.519 174.465 -0.946 RESID 126 (E): CA 53.966 53.966 53.800 0.166 RESID 126 (E): CB 32.962 32.962 33.757 -0.795 RESID 126 (E): H 8.262 8.262 7.856 0.406 N HA C CA CB H RESID 3 (V): ----- -0.225 0.165 0.449 -0.212 ----- RESID 4 (K): 1.975 -0.028 -1.699 0.949 0.161 0.219 RESID 5 (G): 0.380 ----- 1.747 0.910 ----- -0.121 RESID 6 (C): -5.400 0.306 -2.042 -2.592 21.968 -1.326 RESID 7 (D): ----- -0.255 0.029 -0.190 -0.248 ----- RESID 8 (F): ----- 0.280 -1.639 0.983 0.251 ----- RESID 9 (T): -7.506 0.162 -0.042 -1.279 -0.076 1.198 RESID 10 (T): 2.997 -0.050 -2.790 -0.638 -4.359 -0.075 RESID 11 (S): -1.778 -0.361 0.118 -1.185 0.118 -0.714 RESID 12 (E): 4.356 0.117 -0.317 -0.653 -0.631 0.142 RESID 13 (S): -3.115 -0.355 1.953 0.116 -1.310 -0.207 RESID 14 (T): 3.607 -0.031 -0.209 0.039 0.340 0.333 RESID 15 (I): 5.322 -0.207 1.926 1.740 2.664 0.395 RESID 16 (F): -4.151 0.006 0.370 1.635 0.048 0.319 RESID 17 (S): -2.672 -0.307 -0.798 0.430 -0.333 -0.088 RESID 18 (K): 1.011 0.296 -0.754 -0.012 0.143 0.720 RESID 19 (G): 1.073 ----- -0.324 -0.108 ----- 0.183 RESID 20 (Y): 1.129 -0.128 -1.264 0.403 -0.286 -1.007 RESID 21 (S): -0.673 -0.208 -0.079 1.025 0.459 0.242 RESID 22 (I): -0.125 0.200 0.485 -1.066 0.026 -0.034 RESID 23 (N): ----- 0.030 -0.567 -0.807 0.319 ----- RESID 24 (E): -0.199 0.187 -0.328 -1.077 1.062 -0.578 RESID 25 (I): ----- 0.289 -0.544 -1.233 0.094 ----- RESID 26 (S): 0.550 0.467 -0.818 -2.394 0.486 -0.271 RESID 27 (N): 0.624 0.278 1.065 0.487 0.874 0.264 RESID 28 (K): -2.156 0.393 0.531 -0.330 0.364 0.217 RESID 29 (S): ----- 0.214 -0.276 -1.861 0.542 ----- RESID 30 (S): -3.822 -0.029 -0.408 -1.137 0.138 -0.726 RESID 31 (N): 2.903 -0.119 0.470 0.748 -0.097 0.090 RESID 32 (N): 0.533 -0.026 1.654 0.951 -0.403 0.594 RESID 33 (Q): 0.775 -0.061 -0.713 -0.182 -0.069 -0.032 RESID 34 (Q): ----- 0.087 0.843 0.291 2.446 -0.666 RESID 35 (D): ----- -0.431 1.010 1.103 -2.429 -0.128 RESID 36 (I): -2.742 -0.196 -0.495 1.415 -0.646 0.068 RESID 37 (V): ----- -0.362 -0.650 0.869 -1.515 ----- RESID 38 (C): ----- 0.102 -2.367 -2.993 23.300 ----- RESID 39 (T): -0.298 -0.129 0.920 -1.058 0.483 -0.459 RESID 40 (V): 3.515 -0.391 -0.084 0.892 0.159 0.743 RESID 41 (K): ----- 0.353 0.093 -1.074 -1.754 ----- RESID 42 (A): ----- -0.242 -0.347 0.232 1.477 ----- RESID 43 (H): ----- 0.025 -2.265 -1.902 -2.582 0.073 RESID 44 (A): ----- -0.025 0.205 -0.575 0.124 0.449 RESID 45 (N): -0.286 -0.452 0.148 2.246 -1.021 -1.089 RESID 46 (D): 0.923 -0.169 -0.083 1.496 0.211 -0.350 RESID 47 (L): 2.208 0.543 -1.124 -0.151 0.862 -0.363 RESID 48 (I): ----- 0.616 0.648 0.037 2.694 ----- RESID 49 (G): -8.124 ----- -2.269 2.170 ----- -0.643 RESID 50 (F): -1.489 0.401 -0.023 -0.943 0.988 0.371 RESID 51 (K): -1.164 0.101 1.637 -0.586 0.631 0.004 RESID 52 (C): ----- -0.272 ----- -4.250 11.709 ----- RESID 53 (P): ----- -0.022 0.611 -0.460 -1.002 ----- RESID 54 (S): ----- -0.169 -0.259 0.854 -0.041 ----- RESID 55 (N): -1.512 -0.098 -0.301 0.383 -2.088 0.560 RESID 56 (Y): 1.773 0.144 0.845 -0.625 -1.825 0.007 RESID 57 (S): 1.822 0.112 -0.184 1.137 0.639 0.981 RESID 58 (V): 2.409 0.412 -0.338 0.326 0.797 -0.326 RESID 59 (E): ----- -0.235 ----- -0.496 -0.266 ----- RESID 60 (P): ----- 0.044 0.136 -0.436 1.671 ----- RESID 61 (H): ----- -0.236 -0.396 1.155 -2.443 ----- RESID 62 (D): ----- 0.361 ----- -1.765 -0.993 ----- RESID 63 (C): 2.350 -0.483 -3.484 -0.770 13.128 -1.776 RESID 64 (F): -1.246 -0.228 0.154 0.596 3.229 0.034 RESID 65 (V): 0.602 0.295 0.944 1.033 -1.033 1.300 RESID 66 (S): 0.827 0.334 1.247 -0.268 1.836 0.036 RESID 67 (A): -11.421 -0.218 0.789 0.481 3.199 1.694 RESID 68 (F): -0.766 -0.172 0.040 0.584 -0.624 -0.064 RESID 69 (N): -3.100 0.356 -0.630 -1.740 0.398 -0.148 RESID 70 (L): -2.677 -0.066 0.593 -0.104 -0.202 -0.329 RESID 71 (S): 1.292 0.079 -0.606 0.257 0.493 -0.006 RESID 72 (G): 1.725 ----- -0.191 0.120 ----- 0.673 RESID 73 (K): 0.555 0.026 0.358 -0.262 -0.008 -0.091 RESID 74 (N): ----- -0.263 -0.319 0.887 0.847 ----- RESID 75 (E): -1.457 0.169 -1.238 0.039 -0.932 0.461 RESID 76 (N): 0.062 -0.072 -0.294 0.133 0.270 -0.113 RESID 77 (L): 1.473 -0.435 0.879 1.590 -0.490 0.284 RESID 78 (E): ----- -0.125 -1.195 0.640 1.094 ----- RESID 79 (N): -1.926 0.134 -0.787 -0.747 0.647 0.075 RESID 80 (K): 0.543 0.090 -0.605 0.811 1.255 0.621 RESID 81 (L): ----- -0.234 -0.436 0.775 -1.430 ----- RESID 82 (K): ----- -0.047 0.093 0.741 0.019 ----- RESID 83 (L): -3.938 0.096 -0.479 0.406 -0.508 -0.377 RESID 84 (T): -3.374 0.124 -1.044 -0.791 0.074 0.066 RESID 85 (N): 0.137 -0.277 -0.869 0.513 1.763 0.096 RESID 86 (I): ----- 0.109 1.251 1.233 -0.153 ----- RESID 87 (I): 2.767 -0.260 0.121 0.105 2.439 0.694 RESID 88 (M): ----- -0.671 -0.824 -1.655 -1.150 ----- RESID 89 (D): ----- -0.194 0.934 -0.737 -1.138 ----- RESID 90 (H): ----- 0.063 -1.235 -0.853 -1.896 ----- RESID 91 (Y): ----- 0.204 2.142 -0.426 -0.497 ----- RESID 92 (N): 0.870 0.350 0.269 -0.183 1.144 -0.753 RESID 93 (N): 10.304 0.422 -0.651 -1.701 0.621 0.216 RESID 94 (T): -2.185 -0.059 -0.809 1.353 0.204 0.247 RESID 95 (F): 1.656 0.081 0.171 -0.314 0.071 0.462 RESID 96 (Y): -4.582 0.586 1.091 -0.229 1.255 0.484 RESID 97 (S): -4.984 -0.508 -2.299 2.075 1.384 -0.367 RESID 98 (R): ----- 0.677 1.084 -0.774 0.735 ----- RESID 99 (L): ----- -0.335 ----- 1.193 -1.383 ----- RESID 100 (P): ----- 0.311 -0.836 -0.740 0.170 ----- RESID 101 (S): ----- -0.224 -0.802 0.363 0.044 ----- RESID 102 (L): -0.155 -0.048 -0.008 -0.076 0.113 -0.237 RESID 103 (I): ----- 0.002 -0.155 -1.440 0.406 ----- RESID 104 (S): -0.346 0.022 -1.147 -0.143 0.600 0.041 RESID 105 (D): -2.943 -0.175 -0.866 -0.507 0.652 -0.012 RESID 106 (N): -2.194 -0.141 -0.984 1.256 0.876 -0.073 RESID 107 (W): -0.455 0.162 0.428 0.268 2.413 0.106 RESID 108 (K): ----- 0.743 0.087 0.817 0.607 ----- RESID 109 (F): ----- 0.206 0.389 0.306 -0.068 ----- RESID 110 (F): 0.553 0.906 0.245 0.825 2.505 1.646 RESID 111 (C): -1.213 0.080 -1.278 -3.708 16.516 0.561 RESID 112 (V): ----- -0.007 0.591 0.044 0.551 1.111 RESID 113 (C): ----- 0.111 -0.378 -4.697 14.471 ----- RESID 114 (S): -0.662 0.076 -0.376 -1.505 0.812 -0.061 RESID 115 (K): ----- -0.354 0.079 0.787 -2.328 0.371 RESID 116 (D): ----- -0.312 -0.658 0.983 -0.506 ----- RESID 117 (N): -2.770 0.253 0.524 -0.155 0.091 0.134 RESID 118 (E): -1.393 0.310 1.976 -1.010 -2.133 -0.392 RESID 119 (K): ----- 0.055 0.685 0.758 -0.026 ----- RESID 120 (K): ----- -0.077 -1.277 1.187 -0.565 ----- RESID 121 (L): ----- 0.202 -0.217 -0.937 -3.174 ----- RESID 122 (V): ----- -0.324 -0.408 0.746 -0.521 ----- RESID 123 (F): ----- 0.281 0.146 0.251 -1.197 ----- RESID 124 (T): -1.492 0.260 -1.269 0.237 -0.278 0.090 RESID 125 (V): 5.620 -0.474 1.101 0.973 -2.293 0.575 RESID 126 (E): ----- 0.241 -0.946 0.166 -0.795 0.406 DATA CS_STAT_INFO N RMS: 3.168 ppm Count: 76 Average Difference: 0.411 +/- 3.162 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 129 Average Difference: -0.024 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 121 Average Difference: 0.170 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 125 Average Difference: 0.073 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 4.071 ppm Count: 121 Average Difference: -0.853 +/- 3.998 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 83 Average Difference: -0.080 +/- 0.580 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.693 -0.524 RESID 2 (K): C 176.160 176.160 175.555 0.605 RESID 2 (K): CA 55.965 55.965 55.354 0.611 RESID 2 (K): CB 33.265 33.265 34.996 -1.731 RESID 3 (V): HA 3.913 3.913 4.178 -0.265 RESID 3 (V): C 175.820 175.820 175.320 0.500 RESID 3 (V): CA 62.488 62.488 62.075 0.413 RESID 3 (V): CB 32.780 32.780 33.200 -0.420 RESID 4 (K): N 129.029 129.029 127.861 1.168 RESID 4 (K): HA 4.507 4.507 4.496 0.011 RESID 4 (K): C 174.923 174.923 175.907 -0.984 RESID 4 (K): CA 57.303 57.303 56.375 0.928 RESID 4 (K): CB 32.251 32.251 31.946 0.305 RESID 4 (K): H 8.507 8.507 8.407 0.100 RESID 5 (G): N 110.242 110.242 110.004 0.238 RESID 5 (G): C 173.333 173.333 171.890 1.443 RESID 5 (G): CA 46.264 46.264 45.545 0.719 RESID 5 (G): H 8.138 8.138 8.131 0.007 RESID 6 (C): N 114.306 114.306 120.226 -5.920 RESID 6 (C): HA 5.251 5.251 5.015 0.236 RESID 6 (C): C 170.891 170.891 173.085 -2.194 RESID 6 (C): CA 54.850 54.850 57.428 -2.578 RESID 6 (C): CB 51.150 51.150 29.279 21.871 RESID 6 (C): H 6.750 6.750 8.361 -1.611 RESID 7 (D): HA 4.748 4.748 4.766 -0.018 RESID 7 (D): C 175.607 175.607 175.558 0.049 RESID 7 (D): CA 52.238 52.238 52.681 -0.443 RESID 7 (D): CB 41.617 41.617 41.708 -0.091 RESID 8 (F): HA 4.877 4.877 4.628 0.249 RESID 8 (F): C 173.972 173.972 176.098 -2.126 RESID 8 (F): CA 59.455 59.455 58.692 0.763 RESID 8 (F): CB 39.219 39.219 39.087 0.132 RESID 9 (T): N 105.421 105.421 112.864 -7.443 RESID 9 (T): HA 4.611 4.611 4.526 0.085 RESID 9 (T): C 174.505 174.505 174.401 0.104 RESID 9 (T): CA 61.988 61.988 62.972 -0.984 RESID 9 (T): CB 70.385 70.385 69.948 0.437 RESID 9 (T): H 8.996 8.996 8.560 0.436 RESID 10 (T): N 118.757 118.757 115.754 3.003 RESID 10 (T): HA 4.526 4.526 4.685 -0.159 RESID 10 (T): C 171.202 171.202 174.071 -2.869 RESID 10 (T): CA 60.774 60.774 61.695 -0.921 RESID 10 (T): CB 68.040 68.040 71.630 -3.590 RESID 10 (T): H 7.199 7.199 7.655 -0.457 RESID 11 (S): N 117.117 117.117 119.777 -2.660 RESID 11 (S): HA 3.907 3.907 4.176 -0.269 RESID 11 (S): C 174.988 174.988 174.799 0.189 RESID 11 (S): CA 59.563 59.563 60.295 -0.732 RESID 11 (S): CB 63.599 63.599 63.623 -0.024 RESID 11 (S): H 7.997 7.997 8.761 -0.764 RESID 12 (E): N 125.013 125.013 119.491 5.522 RESID 12 (E): HA 4.565 4.565 4.522 0.043 RESID 12 (E): C 175.108 175.108 175.538 -0.430 RESID 12 (E): CA 54.259 54.259 54.933 -0.674 RESID 12 (E): CB 28.928 28.928 28.634 0.294 RESID 12 (E): H 8.375 8.375 8.272 0.103 RESID 13 (S): N 114.959 114.959 116.473 -1.514 RESID 13 (S): HA 4.130 4.130 4.496 -0.366 RESID 13 (S): C 176.833 176.833 175.018 1.815 RESID 13 (S): CA 58.707 58.707 58.282 0.425 RESID 13 (S): CB 63.598 63.598 65.160 -1.562 RESID 13 (S): H 7.879 7.879 8.062 -0.183 RESID 14 (T): N 117.688 117.688 116.627 1.061 RESID 14 (T): HA 4.348 4.348 4.466 -0.118 RESID 14 (T): C 174.550 174.550 174.749 -0.199 RESID 14 (T): CA 62.435 62.435 62.707 -0.272 RESID 14 (T): CB 69.114 69.114 68.401 0.713 RESID 14 (T): H 8.978 8.978 8.888 0.090 RESID 15 (I): N 118.851 118.851 113.601 5.250 RESID 15 (I): HA 4.038 4.038 4.320 -0.282 RESID 15 (I): C 175.389 175.389 173.605 1.784 RESID 15 (I): CA 62.700 62.700 60.631 2.069 RESID 15 (I): CB 41.447 41.447 39.290 2.157 RESID 15 (I): H 7.947 7.947 7.766 0.181 RESID 16 (F): N 116.409 116.409 120.055 -3.646 RESID 16 (F): HA 5.518 5.518 5.492 0.026 RESID 16 (F): C 176.700 176.700 176.447 0.253 RESID 16 (F): CA 57.462 57.462 56.331 1.131 RESID 16 (F): CB 42.712 42.712 41.091 1.621 RESID 16 (F): H 7.792 7.792 7.828 -0.036 RESID 17 (S): N 114.126 114.126 116.064 -1.938 RESID 17 (S): HA 3.984 3.984 4.375 -0.391 RESID 17 (S): C 174.203 174.203 174.706 -0.503 RESID 17 (S): CA 61.176 61.176 60.372 0.804 RESID 17 (S): CB 63.438 63.438 63.925 -0.487 RESID 17 (S): H 8.666 8.666 8.715 -0.049 RESID 18 (K): N 122.828 122.828 119.030 3.798 RESID 18 (K): HA 4.758 4.758 4.526 0.232 RESID 18 (K): C 174.029 174.029 174.726 -0.697 RESID 18 (K): CA 55.661 55.661 55.434 0.227 RESID 18 (K): CB 35.049 35.049 36.562 -1.513 RESID 18 (K): H 8.031 8.031 7.346 0.685 RESID 19 (G): N 112.051 112.051 107.403 4.648 RESID 19 (G): C 172.307 172.307 172.646 -0.339 RESID 19 (G): CA 44.946 44.946 44.995 -0.049 RESID 19 (G): H 8.092 8.092 8.036 0.056 RESID 20 (Y): N 120.060 120.060 119.336 0.724 RESID 20 (Y): HA 4.570 4.570 4.670 -0.100 RESID 20 (Y): C 173.557 173.557 174.438 -0.881 RESID 20 (Y): CA 57.512 57.512 57.498 0.014 RESID 20 (Y): CB 43.091 43.091 41.822 1.269 RESID 20 (Y): H 7.968 7.968 8.646 -0.678 RESID 21 (S): N 115.201 115.201 115.736 -0.535 RESID 21 (S): HA 4.562 4.562 4.676 -0.114 RESID 21 (S): C 176.172 176.172 176.050 0.122 RESID 21 (S): CA 56.537 56.537 55.718 0.819 RESID 21 (S): CB 65.257 65.257 64.696 0.561 RESID 21 (S): H 8.761 8.761 8.417 0.344 RESID 22 (I): N 122.867 122.867 120.007 2.860 RESID 22 (I): HA 4.159 4.159 3.936 0.223 RESID 22 (I): C 177.561 177.561 175.745 1.816 RESID 22 (I): CA 62.713 62.713 63.287 -0.574 RESID 22 (I): CB 37.855 37.855 37.933 -0.078 RESID 22 (I): H 8.646 8.646 8.534 0.112 RESID 23 (N): HA 4.545 4.545 4.615 -0.070 RESID 23 (N): C 176.647 176.647 177.244 -0.597 RESID 23 (N): CA 55.506 55.506 55.696 -0.189 RESID 23 (N): CB 38.453 38.453 38.798 -0.345 RESID 24 (E): N 118.601 118.601 118.970 -0.369 RESID 24 (E): HA 4.286 4.286 4.196 0.090 RESID 24 (E): C 177.998 177.998 178.641 -0.643 RESID 24 (E): CA 58.306 58.306 59.355 -1.049 RESID 24 (E): CB 30.658 30.658 29.145 1.513 RESID 24 (E): H 7.837 7.837 8.578 -0.741 RESID 25 (I): HA 4.173 4.173 4.224 -0.051 RESID 25 (I): C 176.641 176.641 177.308 -0.667 RESID 25 (I): CA 62.612 62.612 62.859 -0.247 RESID 25 (I): CB 38.360 38.360 37.646 0.714 RESID 26 (S): N 116.293 116.293 117.188 -0.895 RESID 26 (S): HA 4.663 4.663 4.485 0.178 RESID 26 (S): C 174.462 174.462 176.048 -1.586 RESID 26 (S): CA 58.392 58.392 61.449 -3.057 RESID 26 (S): CB 64.380 64.380 63.995 0.385 RESID 26 (S): H 7.813 7.813 8.401 -0.588 RESID 27 (N): N 121.919 121.919 119.370 2.549 RESID 27 (N): HA 4.721 4.721 4.829 -0.108 RESID 27 (N): C 175.869 175.869 176.189 -0.320 RESID 27 (N): CA 54.010 54.010 53.985 0.025 RESID 27 (N): CB 38.640 38.640 39.531 -0.891 RESID 27 (N): H 8.521 8.521 8.298 0.223 RESID 28 (K): N 121.697 121.697 122.549 -0.852 RESID 28 (K): HA 4.360 4.360 4.168 0.192 RESID 28 (K): C 176.952 176.952 175.726 1.226 RESID 28 (K): CA 56.967 56.967 56.967 0.000 RESID 28 (K): CB 32.730 32.730 30.424 2.306 RESID 28 (K): H 8.367 8.367 8.476 -0.109 RESID 29 (S): HA 4.498 4.498 4.790 -0.292 RESID 29 (S): C 174.741 174.741 173.850 0.891 RESID 29 (S): CA 58.557 58.557 57.627 0.930 RESID 29 (S): CB 63.945 63.945 64.079 -0.134 RESID 30 (S): N 116.470 116.470 123.838 -7.368 RESID 30 (S): HA 4.429 4.429 4.512 -0.083 RESID 30 (S): C 174.467 174.467 174.061 0.406 RESID 30 (S): CA 58.616 58.616 58.513 0.103 RESID 30 (S): CB 63.834 63.834 61.938 1.896 RESID 30 (S): H 8.140 8.140 8.952 -0.812 RESID 31 (N): N 119.457 119.457 119.447 0.010 RESID 31 (N): HA 4.697 4.697 4.762 -0.065 RESID 31 (N): C 174.930 174.930 174.916 0.014 RESID 31 (N): CA 53.583 53.583 53.684 -0.101 RESID 31 (N): CB 38.733 38.733 39.835 -1.102 RESID 31 (N): H 8.354 8.354 8.383 -0.029 RESID 32 (N): N 118.038 118.038 117.514 0.524 RESID 32 (N): HA 4.698 4.698 4.876 -0.178 RESID 32 (N): C 174.979 174.979 174.826 0.153 RESID 32 (N): CA 53.580 53.580 52.601 0.979 RESID 32 (N): CB 38.810 38.810 39.682 -0.872 RESID 32 (N): H 8.218 8.218 8.033 0.185 RESID 33 (Q): N 119.603 119.603 120.732 -1.129 RESID 33 (Q): HA 4.353 4.353 4.128 0.225 RESID 33 (Q): C 175.735 175.735 176.433 -0.698 RESID 33 (Q): CA 55.883 55.883 57.387 -1.504 RESID 33 (Q): CB 29.131 29.131 28.395 0.737 RESID 33 (Q): H 8.337 8.337 8.478 -0.141 RESID 34 (Q): HA 4.278 4.278 4.173 0.105 RESID 34 (Q): C 175.170 175.170 174.197 0.973 RESID 34 (Q): CA 56.102 56.102 55.957 0.145 RESID 34 (Q): CB 29.870 29.870 27.331 2.539 RESID 34 (Q): H 8.087 8.087 8.629 -0.542 RESID 35 (D): HA 4.720 4.720 5.264 -0.544 RESID 35 (D): C 175.810 175.810 174.852 0.958 RESID 35 (D): CA 54.292 54.292 52.927 1.365 RESID 35 (D): CB 41.462 41.462 43.916 -2.454 RESID 35 (D): H 8.033 8.033 8.245 -0.212 RESID 36 (I): N 122.378 122.378 125.073 -2.695 RESID 36 (I): HA 4.064 4.064 4.269 -0.205 RESID 36 (I): C 173.823 173.823 174.187 -0.364 RESID 36 (I): CA 60.506 60.506 58.918 1.588 RESID 36 (I): CB 37.712 37.712 38.275 -0.563 RESID 36 (I): H 8.421 8.421 8.834 -0.413 RESID 37 (V): HA 4.507 4.507 4.775 -0.268 RESID 37 (V): C 174.956 174.956 175.614 -0.658 RESID 37 (V): CA 61.535 61.535 60.630 0.905 RESID 37 (V): CB 32.932 32.932 33.972 -1.040 RESID 38 (C): HA 4.781 4.781 4.715 0.066 RESID 38 (C): C 172.106 172.106 174.635 -2.529 RESID 38 (C): CA 55.218 55.218 58.228 -3.010 RESID 38 (C): CB 49.957 49.957 26.656 23.301 RESID 39 (T): N 123.385 123.385 123.347 0.038 RESID 39 (T): HA 4.998 4.998 4.869 0.129 RESID 39 (T): C 174.687 174.687 173.597 1.090 RESID 39 (T): CA 61.514 61.514 62.468 -0.954 RESID 39 (T): CB 69.880 69.880 69.250 0.630 RESID 39 (T): H 8.229 8.229 8.569 -0.340 RESID 40 (V): N 125.782 125.782 121.380 4.402 RESID 40 (V): HA 4.280 4.280 4.592 -0.312 RESID 40 (V): C 173.622 173.622 174.035 -0.413 RESID 40 (V): CA 60.407 60.407 59.554 0.853 RESID 40 (V): CB 34.800 34.800 34.949 -0.149 RESID 40 (V): H 8.892 8.892 7.855 1.037 RESID 41 (K): HA 4.905 4.905 4.829 0.076 RESID 41 (K): C 175.624 175.624 175.889 -0.265 RESID 41 (K): CA 54.247 54.247 55.330 -1.083 RESID 41 (K): CB 31.902 31.902 33.699 -1.797 RESID 42 (A): HA 4.307 4.307 4.633 -0.326 RESID 42 (A): C 175.028 175.028 175.611 -0.583 RESID 42 (A): CA 51.544 51.544 51.250 0.294 RESID 42 (A): CB 22.233 22.233 21.381 0.852 RESID 43 (H): HA 4.779 4.779 4.765 0.014 RESID 43 (H): C 172.767 172.767 175.454 -2.687 RESID 43 (H): CA 53.601 53.601 55.137 -1.536 RESID 43 (H): CB 31.299 31.299 33.745 -2.446 RESID 43 (H): H 8.722 8.722 8.572 0.150 RESID 44 (A): HA 4.040 4.040 4.104 -0.064 RESID 44 (A): C 178.087 178.087 177.805 0.282 RESID 44 (A): CA 53.862 53.862 54.262 -0.400 RESID 44 (A): CB 19.024 19.024 18.901 0.123 RESID 44 (A): H 8.468 8.468 8.037 0.431 RESID 45 (N): N 113.483 113.483 112.873 0.610 RESID 45 (N): HA 4.342 4.342 4.782 -0.440 RESID 45 (N): C 174.441 174.441 174.491 -0.050 RESID 45 (N): CA 55.328 55.328 53.054 2.274 RESID 45 (N): CB 38.679 38.679 39.334 -0.655 RESID 45 (N): H 7.356 7.356 8.392 -1.036 RESID 46 (D): N 120.941 120.941 120.128 0.813 RESID 46 (D): HA 4.591 4.591 4.777 -0.186 RESID 46 (D): C 175.724 175.724 176.058 -0.334 RESID 46 (D): CA 56.169 56.169 54.585 1.584 RESID 46 (D): CB 41.519 41.519 41.485 0.034 RESID 46 (D): H 7.959 7.959 8.185 -0.226 RESID 47 (L): N 123.735 123.735 121.473 2.262 RESID 47 (L): HA 4.976 4.976 4.479 0.497 RESID 47 (L): C 175.735 175.735 176.875 -1.140 RESID 47 (L): CA 54.691 54.691 54.825 -0.134 RESID 47 (L): CB 43.566 43.566 42.928 0.638 RESID 47 (L): H 8.156 8.156 8.570 -0.414 RESID 48 (I): HA 6.271 6.271 5.624 0.647 RESID 48 (I): C 175.979 175.979 175.331 0.648 RESID 48 (I): CA 58.953 58.953 59.004 -0.051 RESID 48 (I): CB 44.138 44.138 41.181 2.957 RESID 49 (G): N 102.726 102.726 111.146 -8.420 RESID 49 (G): C 169.506 169.506 171.818 -2.312 RESID 49 (G): CA 48.190 48.190 46.004 2.186 RESID 49 (G): H 7.900 7.900 8.479 -0.579 RESID 50 (F): N 111.884 111.884 113.597 -1.713 RESID 50 (F): HA 3.913 3.913 4.039 -0.126 RESID 50 (F): C 171.823 171.823 172.061 -0.238 RESID 50 (F): CA 55.727 55.727 56.310 -0.583 RESID 50 (F): CB 41.029 41.029 40.704 0.325 RESID 50 (F): H 8.248 8.248 7.747 0.501 RESID 51 (K): N 117.924 117.924 119.223 -1.299 RESID 51 (K): HA 5.384 5.384 5.229 0.155 RESID 51 (K): C 176.140 176.140 174.593 1.547 RESID 51 (K): CA 54.421 54.421 54.942 -0.521 RESID 51 (K): CB 37.920 37.920 37.216 0.704 RESID 51 (K): H 7.857 7.857 7.772 0.085 RESID 52 (C): HA 5.021 5.021 5.067 -0.046 RESID 52 (C): CA 52.191 52.191 56.728 -4.537 RESID 52 (C): CB 41.187 41.187 29.977 11.210 RESID 53 (P): HA 4.377 4.377 4.390 -0.013 RESID 53 (P): C 177.624 177.624 177.529 0.095 RESID 53 (P): CA 62.570 62.570 62.947 -0.377 RESID 53 (P): CB 31.256 31.256 32.401 -1.145 RESID 54 (S): HA 4.106 4.106 4.226 -0.120 RESID 54 (S): C 174.271 174.271 174.758 -0.487 RESID 54 (S): CA 61.221 61.221 60.474 0.747 RESID 54 (S): CB 63.243 63.243 63.017 0.226 RESID 55 (N): N 115.116 115.116 117.526 -2.410 RESID 55 (N): HA 4.673 4.673 4.793 -0.120 RESID 55 (N): C 174.556 174.556 174.124 0.432 RESID 55 (N): CA 53.864 53.864 53.522 0.342 RESID 55 (N): CB 36.924 36.924 38.843 -1.919 RESID 55 (N): H 8.712 8.712 8.293 0.419 RESID 56 (Y): N 120.489 120.489 118.427 2.062 RESID 56 (Y): HA 4.692 4.692 4.543 0.149 RESID 56 (Y): C 176.019 176.019 175.207 0.812 RESID 56 (Y): CA 57.469 57.469 58.161 -0.692 RESID 56 (Y): CB 38.698 38.698 41.052 -2.354 RESID 56 (Y): H 7.637 7.637 7.733 -0.096 RESID 57 (S): N 117.381 117.381 115.914 1.467 RESID 57 (S): HA 4.915 4.915 4.841 0.074 RESID 57 (S): C 173.649 173.649 173.392 0.257 RESID 57 (S): CA 57.586 57.586 57.669 -0.083 RESID 57 (S): CB 64.766 64.766 65.237 -0.471 RESID 57 (S): H 9.323 9.323 8.395 0.928 RESID 58 (V): N 125.696 125.696 120.349 5.347 RESID 58 (V): HA 4.812 4.812 4.356 0.456 RESID 58 (V): C 174.911 174.911 175.070 -0.159 RESID 58 (V): CA 61.889 61.889 61.084 0.805 RESID 58 (V): CB 33.185 33.185 32.554 0.631 RESID 58 (V): H 8.474 8.474 8.704 -0.230 RESID 59 (E): HA 4.660 4.660 4.941 -0.281 RESID 59 (E): CA 52.599 52.599 52.862 -0.263 RESID 59 (E): CB 32.910 32.910 32.374 0.536 RESID 60 (P): HA 4.700 4.700 4.679 0.021 RESID 60 (P): C 176.708 176.708 176.540 0.168 RESID 60 (P): CA 62.731 62.731 63.138 -0.407 RESID 60 (P): CB 34.006 34.006 32.441 1.565 RESID 61 (H): HA 4.363 4.363 4.632 -0.269 RESID 61 (H): C 174.320 174.320 174.787 -0.467 RESID 61 (H): CA 58.473 58.473 57.991 0.482 RESID 61 (H): CB 28.515 28.515 31.073 -2.558 RESID 62 (D): HA 5.043 5.043 4.721 0.322 RESID 62 (D): CA 51.338 51.338 53.138 -1.800 RESID 62 (D): CB 38.510 38.510 39.546 -1.036 RESID 63 (C): N 120.346 120.346 117.944 2.402 RESID 63 (C): HA 4.223 4.223 4.660 -0.437 RESID 63 (C): C 171.976 171.976 175.522 -3.546 RESID 63 (C): CA 59.504 59.504 60.430 -0.926 RESID 63 (C): CB 41.081 41.081 27.843 13.238 RESID 63 (C): H 6.446 6.446 8.220 -1.774 RESID 64 (F): N 116.155 116.155 117.681 -1.526 RESID 64 (F): HA 4.220 4.220 4.483 -0.263 RESID 64 (F): C 177.110 177.110 176.769 0.341 RESID 64 (F): CA 59.591 59.591 59.393 0.198 RESID 64 (F): CB 41.149 41.149 37.897 3.252 RESID 64 (F): H 7.697 7.697 7.594 0.103 RESID 65 (V): N 119.794 119.794 119.262 0.532 RESID 65 (V): HA 3.965 3.965 3.735 0.230 RESID 65 (V): C 176.948 176.948 175.802 1.146 RESID 65 (V): CA 66.963 66.963 66.320 0.643 RESID 65 (V): CB 31.084 31.084 32.339 -1.255 RESID 65 (V): H 8.449 8.449 7.159 1.290 RESID 66 (S): N 113.648 113.648 111.432 2.216 RESID 66 (S): HA 5.041 5.041 4.540 0.501 RESID 66 (S): C 173.905 173.905 172.552 1.353 RESID 66 (S): CA 56.701 56.701 56.708 -0.007 RESID 66 (S): CB 65.738 65.738 63.818 1.920 RESID 66 (S): H 7.706 7.706 7.678 0.028 RESID 67 (A): N 115.370 115.370 126.695 -11.325 RESID 67 (A): HA 4.044 4.044 4.227 -0.183 RESID 67 (A): C 175.316 175.316 174.489 0.827 RESID 67 (A): CA 52.122 52.122 51.618 0.504 RESID 67 (A): CB 23.827 23.827 20.473 3.354 RESID 67 (A): H 9.280 9.280 7.562 1.718 RESID 68 (F): N 116.820 116.820 117.533 -0.713 RESID 68 (F): HA 4.999 4.999 5.127 -0.128 RESID 68 (F): C 176.533 176.533 176.491 0.042 RESID 68 (F): CA 57.538 57.538 57.041 0.497 RESID 68 (F): CB 38.964 38.964 39.395 -0.431 RESID 68 (F): H 8.520 8.520 8.652 -0.132 RESID 69 (N): N 118.203 118.203 121.374 -3.171 RESID 69 (N): HA 5.042 5.042 4.761 0.281 RESID 69 (N): C 176.820 176.820 177.320 -0.500 RESID 69 (N): CA 51.036 51.036 52.528 -1.492 RESID 69 (N): CB 39.494 39.494 39.301 0.193 RESID 69 (N): H 8.498 8.498 8.692 -0.194 RESID 70 (L): N 118.189 118.189 119.963 -1.774 RESID 70 (L): HA 4.279 4.279 4.416 -0.137 RESID 70 (L): C 178.484 178.484 178.073 0.411 RESID 70 (L): CA 57.764 57.764 57.723 0.041 RESID 70 (L): CB 41.638 41.638 40.782 0.856 RESID 70 (L): H 8.514 8.514 8.934 -0.420 RESID 71 (S): N 113.939 113.939 111.411 2.528 RESID 71 (S): HA 4.572 4.572 4.474 0.098 RESID 71 (S): C 174.682 174.682 175.526 -0.844 RESID 71 (S): CA 58.758 58.758 58.361 0.397 RESID 71 (S): CB 63.762 63.762 63.642 0.120 RESID 71 (S): H 8.049 8.049 7.869 0.180 RESID 72 (G): N 109.936 109.936 110.474 -0.538 RESID 72 (G): C 173.549 173.549 173.901 -0.352 RESID 72 (G): CA 45.638 45.638 45.301 0.337 RESID 72 (G): H 8.641 8.641 8.148 0.493 RESID 73 (K): N 119.884 119.884 120.634 -0.750 RESID 73 (K): HA 4.553 4.553 4.482 0.071 RESID 73 (K): C 175.750 175.750 175.343 0.407 RESID 73 (K): CA 54.658 54.658 55.077 -0.418 RESID 73 (K): CB 33.741 33.741 33.927 -0.186 RESID 73 (K): H 7.738 7.738 7.519 0.219 RESID 74 (N): HA 4.520 4.520 4.906 -0.386 RESID 74 (N): C 174.680 174.680 174.930 -0.250 RESID 74 (N): CA 54.232 54.232 52.983 1.249 RESID 74 (N): CB 39.327 39.327 38.378 0.949 RESID 75 (E): N 124.834 124.834 125.847 -1.013 RESID 75 (E): HA 4.598 4.598 4.404 0.194 RESID 75 (E): C 174.547 174.547 175.430 -0.883 RESID 75 (E): CA 54.887 54.887 55.160 -0.273 RESID 75 (E): CB 32.908 32.908 33.882 -0.974 RESID 75 (E): H 8.835 8.835 8.208 0.627 RESID 76 (N): N 121.549 121.549 121.712 -0.163 RESID 76 (N): HA 4.675 4.675 4.733 -0.058 RESID 76 (N): C 175.670 175.670 175.926 -0.256 RESID 76 (N): CA 54.120 54.120 53.965 0.155 RESID 76 (N): CB 39.042 39.042 38.784 0.258 RESID 76 (N): H 8.580 8.580 8.711 -0.131 RESID 77 (L): N 125.808 125.808 124.052 1.756 RESID 77 (L): HA 4.107 4.107 4.603 -0.496 RESID 77 (L): C 178.104 178.104 177.026 1.078 RESID 77 (L): CA 55.991 55.991 53.751 2.240 RESID 77 (L): CB 42.384 42.384 42.347 0.036 RESID 77 (L): H 8.610 8.610 8.506 0.104 RESID 78 (E): HA 4.016 4.016 4.246 -0.230 RESID 78 (E): C 176.833 176.833 177.634 -0.801 RESID 78 (E): CA 59.650 59.650 58.979 0.671 RESID 78 (E): CB 29.684 29.684 28.850 0.834 RESID 79 (N): N 114.719 114.719 116.378 -1.659 RESID 79 (N): HA 4.564 4.564 4.422 0.142 RESID 79 (N): C 175.510 175.510 176.526 -1.016 RESID 79 (N): CA 54.392 54.392 55.423 -1.031 RESID 79 (N): CB 38.718 38.718 37.573 1.145 RESID 79 (N): H 8.257 8.257 8.498 -0.241 RESID 80 (K): N 118.906 118.906 119.904 -0.998 RESID 80 (K): HA 4.293 4.293 4.188 0.105 RESID 80 (K): C 175.748 175.748 176.513 -0.765 RESID 80 (K): CA 57.765 57.765 57.009 0.756 RESID 80 (K): CB 34.345 34.345 33.127 1.218 RESID 80 (K): H 7.818 7.818 7.780 0.038 RESID 81 (L): HA 4.150 4.150 4.344 -0.194 RESID 81 (L): C 174.688 174.688 175.124 -0.436 RESID 81 (L): CA 54.522 54.522 53.647 0.875 RESID 81 (L): CB 43.063 43.063 44.039 -0.976 RESID 82 (K): HA 4.169 4.169 4.215 -0.046 RESID 82 (K): C 175.701 175.701 175.595 0.106 RESID 82 (K): CA 56.168 56.168 56.049 0.119 RESID 82 (K): CB 30.017 30.017 30.838 -0.821 RESID 83 (L): N 120.762 120.762 124.400 -3.638 RESID 83 (L): HA 4.420 4.420 4.234 0.186 RESID 83 (L): C 177.184 177.184 177.581 -0.397 RESID 83 (L): CA 55.219 55.219 54.861 0.358 RESID 83 (L): CB 42.311 42.311 42.727 -0.416 RESID 83 (L): H 7.485 7.485 7.711 -0.226 RESID 84 (T): N 110.955 110.955 114.686 -3.731 RESID 84 (T): HA 4.712 4.712 4.533 0.179 RESID 84 (T): C 173.001 173.001 173.664 -0.663 RESID 84 (T): CA 59.883 59.883 60.686 -0.803 RESID 84 (T): CB 71.825 71.825 72.241 -0.416 RESID 84 (T): H 8.519 8.519 8.171 0.348 RESID 85 (N): N 117.589 117.589 117.167 0.422 RESID 85 (N): HA 4.146 4.146 4.407 -0.261 RESID 85 (N): C 173.572 173.572 174.362 -0.790 RESID 85 (N): CA 54.319 54.319 53.888 0.431 RESID 85 (N): CB 38.908 38.908 37.162 1.746 RESID 85 (N): H 8.850 8.850 8.810 0.040 RESID 86 (I): HA 4.292 4.292 4.449 -0.157 RESID 86 (I): C 177.346 177.346 176.024 1.322 RESID 86 (I): CA 62.807 62.807 61.540 1.267 RESID 86 (I): CB 38.699 38.699 38.910 -0.211 RESID 87 (I): N 131.807 131.807 129.073 2.734 RESID 87 (I): HA 4.255 4.255 4.515 -0.260 RESID 87 (I): C 174.493 174.493 174.551 -0.058 RESID 87 (I): CA 60.152 60.152 59.900 0.252 RESID 87 (I): CB 41.110 41.110 39.092 2.018 RESID 87 (I): H 9.166 9.166 8.913 0.253 RESID 88 (M): HA 4.017 4.017 4.648 -0.631 RESID 88 (M): C 173.613 173.613 174.381 -0.768 RESID 88 (M): CA 53.287 53.287 54.818 -1.531 RESID 88 (M): CB 33.478 33.478 34.254 -0.776 RESID 89 (D): HA 4.697 4.697 4.825 -0.128 RESID 89 (D): C 176.750 176.750 175.891 0.859 RESID 89 (D): CA 52.101 52.101 52.155 -0.054 RESID 89 (D): CB 40.191 40.191 41.829 -1.638 RESID 90 (H): HA 4.441 4.441 4.331 0.110 RESID 90 (H): C 175.625 175.625 176.185 -0.560 RESID 90 (H): CA 58.254 58.254 59.053 -0.799 RESID 90 (H): CB 28.579 28.579 30.196 -1.617 RESID 91 (Y): HA 4.440 4.440 4.256 0.184 RESID 91 (Y): C 177.915 177.915 175.842 2.073 RESID 91 (Y): CA 60.760 60.760 60.879 -0.119 RESID 91 (Y): CB 38.067 38.067 38.855 -0.788 RESID 92 (N): N 113.661 113.661 114.552 -0.891 RESID 92 (N): HA 4.773 4.773 4.517 0.256 RESID 92 (N): C 174.762 174.762 174.734 0.028 RESID 92 (N): CA 52.615 52.615 52.923 -0.308 RESID 92 (N): CB 39.282 39.282 38.935 0.347 RESID 92 (N): H 7.713 7.713 7.925 -0.212 RESID 93 (N): N 125.176 125.176 114.844 10.332 RESID 93 (N): HA 4.709 4.709 4.278 0.431 RESID 93 (N): C 172.729 172.729 172.967 -0.238 RESID 93 (N): CA 52.735 52.735 54.494 -1.759 RESID 93 (N): CB 37.961 37.961 36.376 1.585 RESID 93 (N): H 7.804 7.804 7.829 -0.025 RESID 94 (T): N 109.900 109.900 111.258 -1.358 RESID 94 (T): HA 4.852 4.852 4.917 -0.065 RESID 94 (T): C 170.824 170.824 171.543 -0.719 RESID 94 (T): CA 61.817 61.817 59.964 1.853 RESID 94 (T): CB 71.074 71.074 70.973 0.101 RESID 94 (T): H 7.654 7.654 7.273 0.381 RESID 95 (F): N 126.721 126.721 124.087 2.634 RESID 95 (F): HA 5.108 5.108 5.391 -0.283 RESID 95 (F): C 174.143 174.143 174.216 -0.073 RESID 95 (F): CA 55.569 55.569 55.300 0.269 RESID 95 (F): CB 42.793 42.793 42.568 0.225 RESID 95 (F): H 8.166 8.166 7.726 0.440 RESID 96 (Y): N 115.709 115.709 119.985 -4.276 RESID 96 (Y): HA 6.067 6.067 5.513 0.554 RESID 96 (Y): C 175.734 175.734 174.782 0.952 RESID 96 (Y): CA 56.432 56.432 56.651 -0.219 RESID 96 (Y): CB 44.167 44.167 42.929 1.238 RESID 96 (Y): H 9.149 9.149 8.547 0.602 RESID 97 (S): N 109.503 109.503 114.393 -4.890 RESID 97 (S): HA 4.430 4.430 5.320 -0.890 RESID 97 (S): C 170.684 170.684 173.497 -2.813 RESID 97 (S): CA 59.324 59.324 57.041 2.283 RESID 97 (S): CB 66.341 66.341 66.249 0.092 RESID 97 (S): H 8.921 8.921 9.160 -0.239 RESID 98 (R): HA 5.394 5.394 4.792 0.602 RESID 98 (R): C 175.850 175.850 175.361 0.489 RESID 98 (R): CA 54.176 54.176 54.773 -0.597 RESID 98 (R): CB 33.127 33.127 32.579 0.548 RESID 99 (L): HA 4.330 4.330 4.621 -0.291 RESID 99 (L): CA 53.806 53.806 52.698 1.108 RESID 99 (L): CB 40.903 40.903 42.327 -1.424 RESID 100 (P): HA 4.676 4.676 4.358 0.318 RESID 100 (P): C 175.744 175.744 176.543 -0.799 RESID 100 (P): CA 62.289 62.289 63.036 -0.747 RESID 100 (P): CB 32.786 32.786 32.573 0.213 RESID 101 (S): HA 4.126 4.126 4.302 -0.176 RESID 101 (S): C 173.214 173.214 174.421 -1.207 RESID 101 (S): CA 60.265 60.265 59.618 0.647 RESID 101 (S): CB 63.660 63.660 63.696 -0.036 RESID 102 (L): N 121.389 121.389 122.152 -0.763 RESID 102 (L): HA 4.532 4.532 4.581 -0.049 RESID 102 (L): C 175.187 175.187 175.242 -0.055 RESID 102 (L): CA 54.686 54.686 54.746 -0.060 RESID 102 (L): CB 44.380 44.380 44.193 0.187 RESID 102 (L): H 7.179 7.179 7.417 -0.238 RESID 103 (I): HA 4.443 4.443 4.459 -0.016 RESID 103 (I): C 175.490 175.490 175.614 -0.124 RESID 103 (I): CA 59.909 59.909 61.687 -1.778 RESID 103 (I): CB 39.678 39.678 39.381 0.297 RESID 104 (S): N 120.807 120.807 120.732 0.075 RESID 104 (S): HA 4.581 4.581 4.640 -0.059 RESID 104 (S): C 173.234 173.234 174.176 -0.942 RESID 104 (S): CA 58.166 58.166 57.573 0.593 RESID 104 (S): CB 64.341 64.341 64.303 0.038 RESID 104 (S): H 8.471 8.471 8.407 0.064 RESID 105 (D): N 119.103 119.103 121.860 -2.757 RESID 105 (D): HA 4.649 4.649 4.743 -0.094 RESID 105 (D): C 174.991 174.991 175.626 -0.635 RESID 105 (D): CA 53.734 53.734 53.804 -0.070 RESID 105 (D): CB 42.477 42.477 41.475 1.002 RESID 105 (D): H 8.060 8.060 8.041 0.019 RESID 106 (N): N 116.036 116.036 117.440 -1.404 RESID 106 (N): HA 4.735 4.735 4.858 -0.123 RESID 106 (N): C 174.308 174.308 175.476 -1.168 RESID 106 (N): CA 53.780 53.780 52.594 1.186 RESID 106 (N): CB 39.022 39.022 38.516 0.506 RESID 106 (N): H 8.389 8.389 8.472 -0.083 RESID 107 (W): N 119.645 119.645 120.900 -1.255 RESID 107 (W): HA 4.829 4.829 4.794 0.035 RESID 107 (W): C 174.949 174.949 175.301 -0.352 RESID 107 (W): CA 56.192 56.192 56.523 -0.331 RESID 107 (W): CB 32.213 32.213 29.623 2.590 RESID 107 (W): H 7.846 7.846 8.236 -0.390 RESID 108 (K): HA 5.462 5.462 4.614 0.848 RESID 108 (K): C 174.986 174.986 174.597 0.389 RESID 108 (K): CA 56.196 56.196 55.438 0.758 RESID 108 (K): CB 36.215 36.215 35.895 0.320 RESID 109 (F): HA 5.545 5.545 5.266 0.279 RESID 109 (F): C 172.950 172.950 172.483 0.467 RESID 109 (F): CA 56.420 56.420 56.214 0.206 RESID 109 (F): CB 41.891 41.891 41.707 0.184 RESID 110 (F): N 115.390 115.390 114.350 1.040 RESID 110 (F): HA 6.032 6.032 5.140 0.892 RESID 110 (F): C 173.892 173.892 173.619 0.273 RESID 110 (F): CA 56.232 56.232 55.582 0.650 RESID 110 (F): CB 43.366 43.366 40.851 2.515 RESID 110 (F): H 9.267 9.267 7.572 1.695 RESID 111 (C): N 116.463 116.463 117.781 -1.318 RESID 111 (C): HA 5.061 5.061 4.923 0.138 RESID 111 (C): C 171.900 171.900 173.060 -1.160 RESID 111 (C): CA 53.852 53.852 57.798 -3.946 RESID 111 (C): CB 47.830 47.830 30.954 16.876 RESID 111 (C): H 9.274 9.274 8.894 0.380 RESID 112 (V): HA 5.202 5.202 5.112 0.090 RESID 112 (V): C 175.041 175.041 174.356 0.685 RESID 112 (V): CA 60.443 60.443 60.600 -0.157 RESID 112 (V): CB 36.577 36.577 36.055 0.522 RESID 112 (V): H 9.605 9.605 8.271 1.334 RESID 113 (C): HA 5.760 5.760 5.564 0.196 RESID 113 (C): C 173.601 173.601 173.590 0.011 RESID 113 (C): CA 52.821 52.821 57.333 -4.512 RESID 113 (C): CB 43.946 43.946 29.880 14.066 RESID 114 (S): N 117.968 117.968 118.111 -0.143 RESID 114 (S): HA 5.093 5.093 5.031 0.062 RESID 114 (S): C 172.267 172.267 172.540 -0.273 RESID 114 (S): CA 56.677 56.677 58.095 -1.418 RESID 114 (S): CB 66.795 66.795 65.470 1.325 RESID 114 (S): H 9.250 9.250 9.291 -0.041 RESID 115 (K): HA 4.106 4.106 4.494 -0.388 RESID 115 (K): C 174.527 174.527 174.596 -0.069 RESID 115 (K): CA 55.922 55.922 55.617 0.305 RESID 115 (K): CB 34.009 34.009 35.619 -1.610 RESID 115 (K): H 8.705 8.705 8.410 0.295 RESID 116 (D): HA 4.191 4.191 4.484 -0.293 RESID 116 (D): C 176.002 176.002 176.833 -0.831 RESID 116 (D): CA 56.314 56.314 55.442 0.872 RESID 116 (D): CB 40.447 40.447 41.037 -0.590 RESID 117 (N): N 116.913 116.913 118.577 -1.664 RESID 117 (N): HA 4.439 4.439 4.303 0.136 RESID 117 (N): C 174.246 174.246 173.630 0.616 RESID 117 (N): CA 54.433 54.433 54.284 0.149 RESID 117 (N): CB 38.182 38.182 38.064 0.118 RESID 117 (N): H 8.752 8.752 8.657 0.095 RESID 118 (E): N 116.615 116.615 118.395 -1.780 RESID 118 (E): HA 4.760 4.760 4.432 0.328 RESID 118 (E): C 177.397 177.397 175.457 1.940 RESID 118 (E): CA 54.309 54.309 55.440 -1.131 RESID 118 (E): CB 31.091 31.091 32.927 -1.836 RESID 118 (E): H 7.819 7.819 8.200 -0.381 RESID 119 (K): HA 4.165 4.165 4.128 0.037 RESID 119 (K): C 177.626 177.626 176.693 0.933 RESID 119 (K): CA 57.540 57.540 57.054 0.486 RESID 119 (K): CB 32.845 32.845 32.861 -0.015 RESID 120 (K): HA 4.305 4.305 4.353 -0.048 RESID 120 (K): C 174.312 174.312 175.534 -1.222 RESID 120 (K): CA 57.106 57.106 55.884 1.222 RESID 120 (K): CB 33.188 33.188 33.981 -0.793 RESID 121 (L): HA 4.559 4.559 4.352 0.207 RESID 121 (L): C 174.893 174.893 175.096 -0.203 RESID 121 (L): CA 52.604 52.604 53.580 -0.975 RESID 121 (L): CB 39.606 39.606 42.897 -3.291 RESID 122 (V): HA 4.361 4.361 4.622 -0.261 RESID 122 (V): C 173.909 173.909 174.278 -0.369 RESID 122 (V): CA 62.028 62.028 61.121 0.907 RESID 122 (V): CB 33.594 33.594 33.968 -0.374 RESID 123 (F): HA 5.175 5.175 4.839 0.336 RESID 123 (F): C 173.230 173.230 173.003 0.227 RESID 123 (F): CA 56.314 56.314 56.187 0.127 RESID 123 (F): CB 40.832 40.832 41.222 -0.390 RESID 124 (T): N 121.688 121.688 123.715 -2.027 RESID 124 (T): HA 4.885 4.885 4.685 0.200 RESID 124 (T): C 170.874 170.874 172.033 -1.159 RESID 124 (T): CA 60.087 60.087 59.585 0.502 RESID 124 (T): CB 70.942 70.942 71.021 -0.079 RESID 124 (T): H 8.493 8.493 8.083 0.410 RESID 125 (V): N 125.781 125.781 121.112 4.669 RESID 125 (V): HA 4.516 4.516 5.052 -0.536 RESID 125 (V): C 173.796 173.796 172.680 1.116 RESID 125 (V): CA 59.792 59.792 58.326 1.466 RESID 125 (V): CB 33.234 33.234 35.316 -2.082 RESID 125 (V): H 8.275 8.275 7.775 0.500 RESID 126 (E): HA 4.889 4.889 4.824 0.065 RESID 126 (E): C 173.519 173.519 174.312 -0.793 RESID 126 (E): CA 53.966 53.966 54.050 -0.084 RESID 126 (E): CB 32.962 32.962 33.688 -0.726 RESID 126 (E): H 8.262 8.262 7.889 0.373 N HA C CA CB H RESID 3 (V): ----- -0.265 0.500 0.413 -0.420 ----- RESID 4 (K): 1.168 0.011 -0.984 0.928 0.305 0.100 RESID 5 (G): 0.238 ----- 1.443 0.719 ----- 0.007 RESID 6 (C): -5.920 0.236 -2.194 -2.578 21.871 -1.611 RESID 7 (D): ----- -0.018 0.049 -0.443 -0.091 ----- RESID 8 (F): ----- 0.249 -2.126 0.763 0.132 ----- RESID 9 (T): -7.443 0.085 0.104 -0.984 0.437 0.436 RESID 10 (T): 3.003 -0.159 -2.869 -0.921 -3.590 -0.457 RESID 11 (S): -2.660 -0.269 0.189 -0.732 -0.024 -0.764 RESID 12 (E): 5.522 0.043 -0.430 -0.674 0.294 0.103 RESID 13 (S): -1.514 -0.366 1.815 0.425 -1.562 -0.183 RESID 14 (T): 1.061 -0.118 -0.199 -0.272 0.713 0.090 RESID 15 (I): 5.250 -0.282 1.784 2.069 2.157 0.181 RESID 16 (F): -3.646 0.026 0.253 1.131 1.621 -0.036 RESID 17 (S): -1.938 -0.391 -0.503 0.804 -0.487 -0.049 RESID 18 (K): 3.798 0.232 -0.697 0.227 -1.513 0.685 RESID 19 (G): 4.648 ----- -0.339 -0.049 ----- 0.056 RESID 20 (Y): 0.724 -0.100 -0.881 0.014 1.269 -0.678 RESID 21 (S): -0.535 -0.114 0.122 0.819 0.561 0.344 RESID 22 (I): 2.860 0.223 1.816 -0.574 -0.078 0.112 RESID 23 (N): ----- -0.070 -0.597 -0.189 -0.345 ----- RESID 24 (E): -0.369 0.090 -0.643 -1.049 1.513 -0.741 RESID 25 (I): ----- -0.051 -0.667 -0.247 0.714 ----- RESID 26 (S): -0.895 0.178 -1.586 -3.057 0.385 -0.588 RESID 27 (N): 2.549 -0.108 -0.320 0.025 -0.891 0.223 RESID 28 (K): -0.852 0.192 1.226 0.000 2.306 -0.109 RESID 29 (S): ----- -0.292 0.891 0.930 -0.134 ----- RESID 30 (S): -7.368 -0.083 0.406 0.103 1.896 -0.812 RESID 31 (N): 0.010 -0.065 0.014 -0.101 -1.102 -0.029 RESID 32 (N): 0.524 -0.178 0.153 0.979 -0.872 0.185 RESID 33 (Q): -1.129 0.225 -0.698 -1.504 0.737 -0.141 RESID 34 (Q): ----- 0.105 0.973 0.145 2.539 -0.542 RESID 35 (D): ----- -0.544 0.958 1.365 -2.454 -0.212 RESID 36 (I): -2.695 -0.205 -0.364 1.588 -0.563 -0.413 RESID 37 (V): ----- -0.268 -0.658 0.905 -1.040 ----- RESID 38 (C): ----- 0.066 -2.529 -3.010 23.301 ----- RESID 39 (T): 0.038 0.129 1.090 -0.954 0.630 -0.340 RESID 40 (V): 4.402 -0.312 -0.413 0.853 -0.149 1.037 RESID 41 (K): ----- 0.076 -0.265 -1.083 -1.797 ----- RESID 42 (A): ----- -0.326 -0.583 0.294 0.852 ----- RESID 43 (H): ----- 0.014 -2.687 -1.536 -2.446 0.150 RESID 44 (A): ----- -0.064 0.282 -0.400 0.123 0.431 RESID 45 (N): 0.610 -0.440 -0.050 2.274 -0.655 -1.036 RESID 46 (D): 0.813 -0.186 -0.334 1.584 0.034 -0.226 RESID 47 (L): 2.262 0.497 -1.140 -0.134 0.638 -0.414 RESID 48 (I): ----- 0.647 0.648 -0.051 2.957 ----- RESID 49 (G): -8.420 ----- -2.312 2.186 ----- -0.579 RESID 50 (F): -1.713 -0.126 -0.238 -0.583 0.325 0.501 RESID 51 (K): -1.299 0.155 1.547 -0.521 0.704 0.085 RESID 52 (C): ----- -0.046 ----- -4.537 11.210 ----- RESID 53 (P): ----- -0.013 0.095 -0.377 -1.145 ----- RESID 54 (S): ----- -0.120 -0.487 0.747 0.226 ----- RESID 55 (N): -2.410 -0.120 0.432 0.342 -1.919 0.419 RESID 56 (Y): 2.062 0.149 0.812 -0.692 -2.354 -0.096 RESID 57 (S): 1.467 0.074 0.257 -0.083 -0.471 0.928 RESID 58 (V): 5.347 0.456 -0.159 0.805 0.631 -0.230 RESID 59 (E): ----- -0.281 ----- -0.263 0.536 ----- RESID 60 (P): ----- 0.021 0.168 -0.407 1.565 ----- RESID 61 (H): ----- -0.269 -0.467 0.482 -2.558 ----- RESID 62 (D): ----- 0.322 ----- -1.800 -1.036 ----- RESID 63 (C): 2.402 -0.437 -3.546 -0.926 13.238 -1.774 RESID 64 (F): -1.526 -0.263 0.341 0.198 3.252 0.103 RESID 65 (V): 0.532 0.230 1.146 0.643 -1.255 1.290 RESID 66 (S): 2.216 0.501 1.353 -0.007 1.920 0.028 RESID 67 (A): -11.325 -0.183 0.827 0.504 3.354 1.718 RESID 68 (F): -0.713 -0.128 0.042 0.497 -0.431 -0.132 RESID 69 (N): -3.171 0.281 -0.500 -1.492 0.193 -0.194 RESID 70 (L): -1.774 -0.137 0.411 0.041 0.856 -0.420 RESID 71 (S): 2.528 0.098 -0.844 0.397 0.120 0.180 RESID 72 (G): -0.538 ----- -0.352 0.337 ----- 0.493 RESID 73 (K): -0.750 0.071 0.407 -0.418 -0.186 0.219 RESID 74 (N): ----- -0.386 -0.250 1.249 0.949 ----- RESID 75 (E): -1.013 0.194 -0.883 -0.273 -0.974 0.627 RESID 76 (N): -0.163 -0.058 -0.256 0.155 0.258 -0.131 RESID 77 (L): 1.756 -0.496 1.078 2.240 0.036 0.104 RESID 78 (E): ----- -0.230 -0.801 0.671 0.834 ----- RESID 79 (N): -1.659 0.142 -1.016 -1.031 1.145 -0.241 RESID 80 (K): -0.998 0.105 -0.765 0.756 1.218 0.038 RESID 81 (L): ----- -0.194 -0.436 0.875 -0.976 ----- RESID 82 (K): ----- -0.046 0.106 0.119 -0.821 ----- RESID 83 (L): -3.638 0.186 -0.397 0.358 -0.416 -0.226 RESID 84 (T): -3.731 0.179 -0.663 -0.803 -0.416 0.348 RESID 85 (N): 0.422 -0.261 -0.790 0.431 1.746 0.040 RESID 86 (I): ----- -0.157 1.322 1.267 -0.211 ----- RESID 87 (I): 2.734 -0.260 -0.058 0.252 2.018 0.253 RESID 88 (M): ----- -0.631 -0.768 -1.531 -0.776 ----- RESID 89 (D): ----- -0.128 0.859 -0.054 -1.638 ----- RESID 90 (H): ----- 0.110 -0.560 -0.799 -1.617 ----- RESID 91 (Y): ----- 0.184 2.073 -0.119 -0.788 ----- RESID 92 (N): -0.891 0.256 0.028 -0.308 0.347 -0.212 RESID 93 (N): 10.332 0.431 -0.238 -1.759 1.585 -0.025 RESID 94 (T): -1.358 -0.065 -0.719 1.853 0.101 0.381 RESID 95 (F): 2.634 -0.283 -0.073 0.269 0.225 0.440 RESID 96 (Y): -4.276 0.554 0.952 -0.219 1.238 0.602 RESID 97 (S): -4.890 -0.890 -2.813 2.283 0.092 -0.239 RESID 98 (R): ----- 0.602 0.489 -0.597 0.548 ----- RESID 99 (L): ----- -0.291 ----- 1.108 -1.424 ----- RESID 100 (P): ----- 0.318 -0.799 -0.747 0.213 ----- RESID 101 (S): ----- -0.176 -1.207 0.647 -0.036 ----- RESID 102 (L): -0.763 -0.049 -0.055 -0.060 0.187 -0.238 RESID 103 (I): ----- -0.016 -0.124 -1.778 0.297 ----- RESID 104 (S): 0.075 -0.059 -0.942 0.593 0.038 0.064 RESID 105 (D): -2.757 -0.094 -0.635 -0.070 1.002 0.019 RESID 106 (N): -1.404 -0.123 -1.168 1.186 0.506 -0.083 RESID 107 (W): -1.255 0.035 -0.352 -0.331 2.590 -0.390 RESID 108 (K): ----- 0.848 0.389 0.758 0.320 ----- RESID 109 (F): ----- 0.279 0.467 0.206 0.184 ----- RESID 110 (F): 1.040 0.892 0.273 0.650 2.515 1.695 RESID 111 (C): -1.318 0.138 -1.160 -3.946 16.876 0.380 RESID 112 (V): ----- 0.090 0.685 -0.157 0.522 1.334 RESID 113 (C): ----- 0.196 0.011 -4.512 14.066 ----- RESID 114 (S): -0.143 0.062 -0.273 -1.418 1.325 -0.041 RESID 115 (K): ----- -0.388 -0.069 0.305 -1.610 0.295 RESID 116 (D): ----- -0.293 -0.831 0.872 -0.590 ----- RESID 117 (N): -1.664 0.136 0.616 0.149 0.118 0.095 RESID 118 (E): -1.780 0.328 1.940 -1.131 -1.836 -0.381 RESID 119 (K): ----- 0.037 0.933 0.486 -0.015 ----- RESID 120 (K): ----- -0.048 -1.222 1.222 -0.793 ----- RESID 121 (L): ----- 0.207 -0.203 -0.975 -3.291 ----- RESID 122 (V): ----- -0.261 -0.369 0.907 -0.374 ----- RESID 123 (F): ----- 0.336 0.227 0.127 -0.390 ----- RESID 124 (T): -2.027 0.200 -1.159 0.502 -0.079 0.410 RESID 125 (V): 4.669 -0.536 1.116 1.466 -2.082 0.500 RESID 126 (E): ----- 0.065 -0.793 -0.084 -0.726 0.373 DATA CS_STAT_INFO N RMS: 3.354 ppm Count: 76 Average Difference: 0.350 +/- 3.357 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 129 Average Difference: 0.002 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 121 Average Difference: 0.164 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 125 Average Difference: 0.034 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 4.068 ppm Count: 121 Average Difference: -0.860 +/- 3.993 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 83 Average Difference: -0.037 +/- 0.572 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.289 -0.120 RESID 2 (K): C 176.160 176.160 175.998 0.162 RESID 2 (K): CA 55.965 55.965 55.969 -0.004 RESID 2 (K): CB 33.265 33.265 33.464 -0.199 RESID 3 (V): HA 3.913 3.913 4.078 -0.165 RESID 3 (V): C 175.820 175.820 175.928 -0.108 RESID 3 (V): CA 62.488 62.488 62.895 -0.407 RESID 3 (V): CB 32.780 32.780 32.680 0.100 RESID 4 (K): N 129.029 129.029 127.720 1.309 RESID 4 (K): HA 4.507 4.507 4.506 0.001 RESID 4 (K): C 174.923 174.923 176.139 -1.216 RESID 4 (K): CA 57.303 57.303 56.505 0.798 RESID 4 (K): CB 32.251 32.251 32.320 -0.069 RESID 4 (K): H 8.507 8.507 8.422 0.085 RESID 5 (G): N 110.242 110.242 110.538 -0.296 RESID 5 (G): C 173.333 173.333 172.231 1.102 RESID 5 (G): CA 46.264 46.264 45.587 0.677 RESID 5 (G): H 8.138 8.138 8.381 -0.243 RESID 6 (C): N 114.306 114.306 121.805 -7.499 RESID 6 (C): HA 5.251 5.251 4.909 0.342 RESID 6 (C): C 170.891 170.891 172.902 -2.011 RESID 6 (C): CA 54.850 54.850 58.021 -3.171 RESID 6 (C): CB 51.150 51.150 29.903 21.247 RESID 6 (C): H 6.750 6.750 8.449 -1.699 RESID 7 (D): HA 4.748 4.748 5.008 -0.260 RESID 7 (D): C 175.607 175.607 175.496 0.111 RESID 7 (D): CA 52.238 52.238 52.350 -0.112 RESID 7 (D): CB 41.617 41.617 42.092 -0.475 RESID 8 (F): HA 4.877 4.877 4.564 0.313 RESID 8 (F): C 173.972 173.972 175.795 -1.823 RESID 8 (F): CA 59.455 59.455 58.532 0.923 RESID 8 (F): CB 39.219 39.219 38.903 0.316 RESID 9 (T): N 105.421 105.421 113.214 -7.793 RESID 9 (T): HA 4.611 4.611 4.452 0.159 RESID 9 (T): C 174.505 174.505 174.860 -0.355 RESID 9 (T): CA 61.988 61.988 64.132 -2.144 RESID 9 (T): CB 70.385 70.385 70.482 -0.097 RESID 9 (T): H 8.996 8.996 8.526 0.470 RESID 10 (T): N 118.757 118.757 115.848 2.909 RESID 10 (T): HA 4.526 4.526 4.642 -0.116 RESID 10 (T): C 171.202 171.202 173.709 -2.507 RESID 10 (T): CA 60.774 60.774 61.066 -0.292 RESID 10 (T): CB 68.040 68.040 72.112 -4.072 RESID 10 (T): H 7.199 7.199 7.390 -0.191 RESID 11 (S): N 117.117 117.117 118.438 -1.321 RESID 11 (S): HA 3.907 3.907 4.256 -0.349 RESID 11 (S): C 174.988 174.988 174.910 0.078 RESID 11 (S): CA 59.563 59.563 60.144 -0.581 RESID 11 (S): CB 63.599 63.599 63.411 0.188 RESID 11 (S): H 7.997 7.997 8.775 -0.778 RESID 12 (E): N 125.013 125.013 120.591 4.422 RESID 12 (E): HA 4.565 4.565 4.480 0.085 RESID 12 (E): C 175.108 175.108 175.143 -0.035 RESID 12 (E): CA 54.259 54.259 54.940 -0.681 RESID 12 (E): CB 28.928 28.928 29.262 -0.334 RESID 12 (E): H 8.375 8.375 8.354 0.021 RESID 13 (S): N 114.959 114.959 117.190 -2.231 RESID 13 (S): HA 4.130 4.130 4.462 -0.332 RESID 13 (S): C 176.833 176.833 174.707 2.126 RESID 13 (S): CA 58.707 58.707 59.471 -0.764 RESID 13 (S): CB 63.598 63.598 64.056 -0.458 RESID 13 (S): H 7.879 7.879 8.171 -0.292 RESID 14 (T): N 117.688 117.688 114.808 2.880 RESID 14 (T): HA 4.348 4.348 4.455 -0.107 RESID 14 (T): C 174.550 174.550 175.186 -0.636 RESID 14 (T): CA 62.435 62.435 62.585 -0.150 RESID 14 (T): CB 69.114 69.114 68.986 0.128 RESID 14 (T): H 8.978 8.978 8.707 0.271 RESID 15 (I): N 118.851 118.851 113.014 5.837 RESID 15 (I): HA 4.038 4.038 4.275 -0.237 RESID 15 (I): C 175.389 175.389 173.512 1.877 RESID 15 (I): CA 62.700 62.700 60.759 1.941 RESID 15 (I): CB 41.447 41.447 38.871 2.576 RESID 15 (I): H 7.947 7.947 7.810 0.137 RESID 16 (F): N 116.409 116.409 118.507 -2.098 RESID 16 (F): HA 5.518 5.518 5.470 0.048 RESID 16 (F): C 176.700 176.700 175.581 1.119 RESID 16 (F): CA 57.462 57.462 56.114 1.349 RESID 16 (F): CB 42.712 42.712 42.313 0.399 RESID 16 (F): H 7.792 7.792 7.444 0.348 RESID 17 (S): N 114.126 114.126 116.618 -2.492 RESID 17 (S): HA 3.984 3.984 4.309 -0.325 RESID 17 (S): C 174.203 174.203 174.551 -0.348 RESID 17 (S): CA 61.176 61.176 60.710 0.466 RESID 17 (S): CB 63.438 63.438 63.791 -0.353 RESID 17 (S): H 8.666 8.666 8.477 0.189 RESID 18 (K): N 122.828 122.828 120.246 2.582 RESID 18 (K): HA 4.758 4.758 4.446 0.312 RESID 18 (K): C 174.029 174.029 174.598 -0.569 RESID 18 (K): CA 55.661 55.661 55.558 0.103 RESID 18 (K): CB 35.049 35.049 34.864 0.185 RESID 18 (K): H 8.031 8.031 7.636 0.395 RESID 19 (G): N 112.051 112.051 111.030 1.021 RESID 19 (G): C 172.307 172.307 172.514 -0.207 RESID 19 (G): CA 44.946 44.946 45.424 -0.478 RESID 19 (G): H 8.092 8.092 7.994 0.098 RESID 20 (Y): N 120.060 120.060 118.980 1.080 RESID 20 (Y): HA 4.570 4.570 4.646 -0.076 RESID 20 (Y): C 173.557 173.557 174.315 -0.758 RESID 20 (Y): CA 57.512 57.512 57.097 0.415 RESID 20 (Y): CB 43.091 43.091 43.338 -0.247 RESID 20 (Y): H 7.968 7.968 8.933 -0.965 RESID 21 (S): N 115.201 115.201 115.600 -0.399 RESID 21 (S): HA 4.562 4.562 4.821 -0.259 RESID 21 (S): C 176.172 176.172 176.148 0.024 RESID 21 (S): CA 56.537 56.537 56.093 0.444 RESID 21 (S): CB 65.257 65.257 64.396 0.861 RESID 21 (S): H 8.761 8.761 8.547 0.214 RESID 22 (I): N 122.867 122.867 122.731 0.136 RESID 22 (I): HA 4.159 4.159 3.878 0.281 RESID 22 (I): C 177.561 177.561 177.068 0.493 RESID 22 (I): CA 62.713 62.713 63.682 -0.969 RESID 22 (I): CB 37.855 37.855 37.735 0.120 RESID 22 (I): H 8.646 8.646 8.695 -0.049 RESID 23 (N): HA 4.545 4.545 4.466 0.079 RESID 23 (N): C 176.647 176.647 177.750 -1.103 RESID 23 (N): CA 55.506 55.506 55.907 -0.401 RESID 23 (N): CB 38.453 38.453 38.025 0.428 RESID 24 (E): N 118.601 118.601 118.682 -0.081 RESID 24 (E): HA 4.286 4.286 4.221 0.065 RESID 24 (E): C 177.998 177.998 178.150 -0.152 RESID 24 (E): CA 58.306 58.306 58.962 -0.656 RESID 24 (E): CB 30.658 30.658 29.587 1.071 RESID 24 (E): H 7.837 7.837 7.579 0.258 RESID 25 (I): HA 4.173 4.173 4.066 0.107 RESID 25 (I): C 176.641 176.641 176.559 0.082 RESID 25 (I): CA 62.612 62.612 62.656 -0.044 RESID 25 (I): CB 38.360 38.360 38.235 0.125 RESID 26 (S): N 116.293 116.293 115.973 0.320 RESID 26 (S): HA 4.663 4.663 4.358 0.305 RESID 26 (S): C 174.462 174.462 175.114 -0.652 RESID 26 (S): CA 58.392 58.392 58.841 -0.449 RESID 26 (S): CB 64.380 64.380 64.615 -0.235 RESID 26 (S): H 7.813 7.813 7.887 -0.074 RESID 27 (N): N 121.919 121.919 121.401 0.518 RESID 27 (N): HA 4.721 4.721 4.543 0.178 RESID 27 (N): C 175.869 175.869 175.662 0.207 RESID 27 (N): CA 54.010 54.010 53.400 0.610 RESID 27 (N): CB 38.640 38.640 37.812 0.828 RESID 27 (N): H 8.521 8.521 7.976 0.545 RESID 28 (K): N 121.697 121.697 121.266 0.431 RESID 28 (K): HA 4.360 4.360 4.380 -0.020 RESID 28 (K): C 176.952 176.952 175.681 1.271 RESID 28 (K): CA 56.967 56.967 56.215 0.751 RESID 28 (K): CB 32.730 32.730 30.730 2.000 RESID 28 (K): H 8.367 8.367 7.910 0.457 RESID 29 (S): HA 4.498 4.498 4.641 -0.143 RESID 29 (S): C 174.741 174.741 173.850 0.891 RESID 29 (S): CA 58.557 58.557 58.068 0.489 RESID 29 (S): CB 63.945 63.945 64.585 -0.640 RESID 30 (S): N 116.470 116.470 118.365 -1.895 RESID 30 (S): HA 4.429 4.429 4.351 0.078 RESID 30 (S): C 174.467 174.467 174.748 -0.281 RESID 30 (S): CA 58.616 58.616 59.781 -1.165 RESID 30 (S): CB 63.834 63.834 64.046 -0.212 RESID 30 (S): H 8.140 8.140 7.943 0.197 RESID 31 (N): N 119.457 119.457 117.844 1.613 RESID 31 (N): HA 4.697 4.697 4.738 -0.041 RESID 31 (N): C 174.930 174.930 174.424 0.506 RESID 31 (N): CA 53.583 53.583 54.244 -0.661 RESID 31 (N): CB 38.733 38.733 38.678 0.055 RESID 31 (N): H 8.354 8.354 8.676 -0.322 RESID 32 (N): N 118.038 118.038 119.655 -1.617 RESID 32 (N): HA 4.698 4.698 4.778 -0.080 RESID 32 (N): C 174.979 174.979 174.490 0.489 RESID 32 (N): CA 53.580 53.580 52.632 0.948 RESID 32 (N): CB 38.810 38.810 38.515 0.295 RESID 32 (N): H 8.218 8.218 8.216 0.002 RESID 33 (Q): N 119.603 119.603 124.692 -5.089 RESID 33 (Q): HA 4.353 4.353 4.611 -0.258 RESID 33 (Q): C 175.735 175.735 174.745 0.990 RESID 33 (Q): CA 55.883 55.883 54.619 1.264 RESID 33 (Q): CB 29.131 29.131 26.851 2.280 RESID 33 (Q): H 8.337 8.337 8.651 -0.314 RESID 34 (Q): HA 4.278 4.278 4.467 -0.189 RESID 34 (Q): C 175.170 175.170 174.135 1.035 RESID 34 (Q): CA 56.102 56.102 54.478 1.624 RESID 34 (Q): CB 29.870 29.870 30.791 -0.921 RESID 34 (Q): H 8.087 8.087 7.587 0.500 RESID 35 (D): HA 4.720 4.720 4.530 0.190 RESID 35 (D): C 175.810 175.810 175.990 -0.180 RESID 35 (D): CA 54.292 54.292 54.688 -0.396 RESID 35 (D): CB 41.462 41.462 40.953 0.509 RESID 35 (D): H 8.033 8.033 8.257 -0.224 RESID 36 (I): N 122.378 122.378 123.897 -1.519 RESID 36 (I): HA 4.064 4.064 4.264 -0.200 RESID 36 (I): C 173.823 173.823 174.700 -0.877 RESID 36 (I): CA 60.506 60.506 59.575 0.931 RESID 36 (I): CB 37.712 37.712 37.877 -0.165 RESID 36 (I): H 8.421 8.421 8.004 0.417 RESID 37 (V): HA 4.507 4.507 4.804 -0.297 RESID 37 (V): C 174.956 174.956 175.643 -0.687 RESID 37 (V): CA 61.535 61.535 60.610 0.925 RESID 37 (V): CB 32.932 32.932 34.387 -1.455 RESID 38 (C): HA 4.781 4.781 4.657 0.124 RESID 38 (C): C 172.106 172.106 174.476 -2.370 RESID 38 (C): CA 55.218 55.218 58.246 -3.028 RESID 38 (C): CB 49.957 49.957 26.608 23.349 RESID 39 (T): N 123.385 123.385 123.626 -0.241 RESID 39 (T): HA 4.998 4.998 4.752 0.246 RESID 39 (T): C 174.687 174.687 173.427 1.260 RESID 39 (T): CA 61.514 61.514 62.504 -0.990 RESID 39 (T): CB 69.880 69.880 69.145 0.735 RESID 39 (T): H 8.229 8.229 8.633 -0.404 RESID 40 (V): N 125.782 125.782 121.474 4.308 RESID 40 (V): HA 4.280 4.280 4.558 -0.278 RESID 40 (V): C 173.622 173.622 173.845 -0.223 RESID 40 (V): CA 60.407 60.407 59.529 0.878 RESID 40 (V): CB 34.800 34.800 34.532 0.268 RESID 40 (V): H 8.892 8.892 7.877 1.015 RESID 41 (K): HA 4.905 4.905 4.497 0.408 RESID 41 (K): C 175.624 175.624 175.864 -0.240 RESID 41 (K): CA 54.247 54.247 55.968 -1.721 RESID 41 (K): CB 31.902 31.902 32.996 -1.094 RESID 42 (A): HA 4.307 4.307 4.618 -0.311 RESID 42 (A): C 175.028 175.028 175.336 -0.308 RESID 42 (A): CA 51.544 51.544 51.202 0.342 RESID 42 (A): CB 22.233 22.233 21.339 0.894 RESID 43 (H): HA 4.779 4.779 4.792 -0.013 RESID 43 (H): C 172.767 172.767 174.935 -2.168 RESID 43 (H): CA 53.601 53.601 55.545 -1.944 RESID 43 (H): CB 31.299 31.299 33.805 -2.506 RESID 43 (H): H 8.722 8.722 8.658 0.064 RESID 44 (A): HA 4.040 4.040 4.138 -0.098 RESID 44 (A): C 178.087 178.087 177.900 0.187 RESID 44 (A): CA 53.862 53.862 54.300 -0.438 RESID 44 (A): CB 19.024 19.024 18.965 0.059 RESID 44 (A): H 8.468 8.468 8.059 0.409 RESID 45 (N): N 113.483 113.483 113.459 0.024 RESID 45 (N): HA 4.342 4.342 4.837 -0.495 RESID 45 (N): C 174.441 174.441 174.714 -0.273 RESID 45 (N): CA 55.328 55.328 53.121 2.207 RESID 45 (N): CB 38.679 38.679 39.512 -0.833 RESID 45 (N): H 7.356 7.356 8.594 -1.238 RESID 46 (D): N 120.941 120.941 120.348 0.593 RESID 46 (D): HA 4.591 4.591 4.746 -0.155 RESID 46 (D): C 175.724 175.724 175.969 -0.245 RESID 46 (D): CA 56.169 56.169 54.831 1.338 RESID 46 (D): CB 41.519 41.519 41.218 0.302 RESID 46 (D): H 7.959 7.959 8.358 -0.399 RESID 47 (L): N 123.735 123.735 121.548 2.187 RESID 47 (L): HA 4.976 4.976 4.433 0.543 RESID 47 (L): C 175.735 175.735 176.967 -1.232 RESID 47 (L): CA 54.691 54.691 54.822 -0.131 RESID 47 (L): CB 43.566 43.566 42.528 1.038 RESID 47 (L): H 8.156 8.156 8.484 -0.328 RESID 48 (I): HA 6.271 6.271 5.591 0.680 RESID 48 (I): C 175.979 175.979 175.356 0.623 RESID 48 (I): CA 58.953 58.953 58.997 -0.044 RESID 48 (I): CB 44.138 44.138 40.706 3.432 RESID 49 (G): N 102.726 102.726 111.656 -8.930 RESID 49 (G): C 169.506 169.506 171.810 -2.304 RESID 49 (G): CA 48.190 48.190 46.106 2.084 RESID 49 (G): H 7.900 7.900 8.487 -0.587 RESID 50 (F): N 111.884 111.884 116.251 -4.367 RESID 50 (F): HA 3.913 3.913 3.946 -0.033 RESID 50 (F): C 171.823 171.823 171.966 -0.143 RESID 50 (F): CA 55.727 55.727 55.117 0.610 RESID 50 (F): CB 41.029 41.029 40.942 0.087 RESID 50 (F): H 8.248 8.248 7.583 0.665 RESID 51 (K): N 117.924 117.924 118.787 -0.863 RESID 51 (K): HA 5.384 5.384 5.171 0.213 RESID 51 (K): C 176.140 176.140 174.521 1.619 RESID 51 (K): CA 54.421 54.421 54.974 -0.553 RESID 51 (K): CB 37.920 37.920 37.132 0.788 RESID 51 (K): H 7.857 7.857 7.824 0.033 RESID 52 (C): HA 5.021 5.021 5.133 -0.112 RESID 52 (C): CA 52.191 52.191 56.806 -4.615 RESID 52 (C): CB 41.187 41.187 29.940 11.247 RESID 53 (P): HA 4.377 4.377 4.388 -0.011 RESID 53 (P): C 177.624 177.624 177.245 0.379 RESID 53 (P): CA 62.570 62.570 63.400 -0.830 RESID 53 (P): CB 31.256 31.256 32.353 -1.097 RESID 54 (S): HA 4.106 4.106 4.227 -0.121 RESID 54 (S): C 174.271 174.271 174.649 -0.378 RESID 54 (S): CA 61.221 61.221 60.399 0.822 RESID 54 (S): CB 63.243 63.243 63.213 0.030 RESID 55 (N): N 115.116 115.116 117.520 -2.404 RESID 55 (N): HA 4.673 4.673 4.864 -0.191 RESID 55 (N): C 174.556 174.556 174.076 0.480 RESID 55 (N): CA 53.864 53.864 53.589 0.275 RESID 55 (N): CB 36.924 36.924 38.865 -1.941 RESID 55 (N): H 8.712 8.712 8.322 0.390 RESID 56 (Y): N 120.489 120.489 118.451 2.038 RESID 56 (Y): HA 4.692 4.692 4.545 0.147 RESID 56 (Y): C 176.019 176.019 175.152 0.867 RESID 56 (Y): CA 57.469 57.469 58.508 -1.039 RESID 56 (Y): CB 38.698 38.698 40.773 -2.075 RESID 56 (Y): H 7.637 7.637 7.611 0.026 RESID 57 (S): N 117.381 117.381 115.088 2.293 RESID 57 (S): HA 4.915 4.915 4.800 0.115 RESID 57 (S): C 173.649 173.649 173.718 -0.069 RESID 57 (S): CA 57.586 57.586 56.432 1.154 RESID 57 (S): CB 64.766 64.766 64.482 0.284 RESID 57 (S): H 9.323 9.323 8.353 0.970 RESID 58 (V): N 125.696 125.696 121.907 3.789 RESID 58 (V): HA 4.812 4.812 4.481 0.331 RESID 58 (V): C 174.911 174.911 175.255 -0.344 RESID 58 (V): CA 61.889 61.889 60.956 0.933 RESID 58 (V): CB 33.185 33.185 32.024 1.161 RESID 58 (V): H 8.474 8.474 8.705 -0.231 RESID 59 (E): HA 4.660 4.660 4.973 -0.313 RESID 59 (E): CA 52.599 52.599 52.669 -0.070 RESID 59 (E): CB 32.910 32.910 33.233 -0.323 RESID 60 (P): HA 4.700 4.700 4.627 0.073 RESID 60 (P): C 176.708 176.708 176.343 0.365 RESID 60 (P): CA 62.731 62.731 63.096 -0.365 RESID 60 (P): CB 34.006 34.006 32.456 1.550 RESID 61 (H): HA 4.363 4.363 4.621 -0.258 RESID 61 (H): C 174.320 174.320 174.648 -0.328 RESID 61 (H): CA 58.473 58.473 57.906 0.567 RESID 61 (H): CB 28.515 28.515 31.179 -2.664 RESID 62 (D): HA 5.043 5.043 4.666 0.377 RESID 62 (D): CA 51.338 51.338 53.289 -1.951 RESID 62 (D): CB 38.510 38.510 39.426 -0.916 RESID 63 (C): N 120.346 120.346 118.091 2.255 RESID 63 (C): HA 4.223 4.223 4.804 -0.581 RESID 63 (C): C 171.976 171.976 175.334 -3.358 RESID 63 (C): CA 59.504 59.504 59.791 -0.286 RESID 63 (C): CB 41.081 41.081 28.238 12.843 RESID 63 (C): H 6.446 6.446 8.246 -1.800 RESID 64 (F): N 116.155 116.155 116.798 -0.643 RESID 64 (F): HA 4.220 4.220 4.470 -0.250 RESID 64 (F): C 177.110 177.110 177.232 -0.122 RESID 64 (F): CA 59.591 59.591 59.510 0.081 RESID 64 (F): CB 41.149 41.149 37.882 3.267 RESID 64 (F): H 7.697 7.697 7.497 0.200 RESID 65 (V): N 119.794 119.794 119.867 -0.073 RESID 65 (V): HA 3.965 3.965 3.828 0.137 RESID 65 (V): C 176.948 176.948 175.624 1.324 RESID 65 (V): CA 66.963 66.963 65.684 1.279 RESID 65 (V): CB 31.084 31.084 31.682 -0.598 RESID 65 (V): H 8.449 8.449 7.292 1.157 RESID 66 (S): N 113.648 113.648 109.493 4.155 RESID 66 (S): HA 5.041 5.041 4.382 0.659 RESID 66 (S): C 173.905 173.905 172.355 1.550 RESID 66 (S): CA 56.701 56.701 57.880 -1.179 RESID 66 (S): CB 65.738 65.738 63.781 1.958 RESID 66 (S): H 7.706 7.706 7.476 0.230 RESID 67 (A): N 115.370 115.370 125.949 -10.579 RESID 67 (A): HA 4.044 4.044 4.267 -0.223 RESID 67 (A): C 175.316 175.316 174.431 0.885 RESID 67 (A): CA 52.122 52.122 51.735 0.387 RESID 67 (A): CB 23.827 23.827 20.581 3.246 RESID 67 (A): H 9.280 9.280 7.823 1.457 RESID 68 (F): N 116.820 116.820 117.579 -0.759 RESID 68 (F): HA 4.999 4.999 5.135 -0.136 RESID 68 (F): C 176.533 176.533 176.541 -0.008 RESID 68 (F): CA 57.538 57.538 57.001 0.537 RESID 68 (F): CB 38.964 38.964 39.387 -0.423 RESID 68 (F): H 8.520 8.520 8.611 -0.091 RESID 69 (N): N 118.203 118.203 121.274 -3.071 RESID 69 (N): HA 5.042 5.042 4.709 0.333 RESID 69 (N): C 176.820 176.820 177.402 -0.582 RESID 69 (N): CA 51.036 51.036 52.502 -1.466 RESID 69 (N): CB 39.494 39.494 39.281 0.213 RESID 69 (N): H 8.498 8.498 8.945 -0.447 RESID 70 (L): N 118.189 118.189 121.061 -2.872 RESID 70 (L): HA 4.279 4.279 4.409 -0.130 RESID 70 (L): C 178.484 178.484 178.031 0.453 RESID 70 (L): CA 57.764 57.764 57.938 -0.174 RESID 70 (L): CB 41.638 41.638 41.901 -0.264 RESID 70 (L): H 8.514 8.514 8.867 -0.353 RESID 71 (S): N 113.939 113.939 113.042 0.897 RESID 71 (S): HA 4.572 4.572 4.475 0.097 RESID 71 (S): C 174.682 174.682 174.880 -0.198 RESID 71 (S): CA 58.758 58.758 59.129 -0.371 RESID 71 (S): CB 63.762 63.762 63.375 0.387 RESID 71 (S): H 8.049 8.049 8.096 -0.047 RESID 72 (G): N 109.936 109.936 107.813 2.123 RESID 72 (G): C 173.549 173.549 173.809 -0.260 RESID 72 (G): CA 45.638 45.638 45.489 0.149 RESID 72 (G): H 8.641 8.641 7.979 0.662 RESID 73 (K): N 119.884 119.884 119.154 0.730 RESID 73 (K): HA 4.553 4.553 4.528 0.025 RESID 73 (K): C 175.750 175.750 175.282 0.468 RESID 73 (K): CA 54.658 54.658 54.666 -0.008 RESID 73 (K): CB 33.741 33.741 33.842 -0.101 RESID 73 (K): H 7.738 7.738 7.783 -0.045 RESID 74 (N): HA 4.520 4.520 4.995 -0.475 RESID 74 (N): C 174.680 174.680 174.993 -0.313 RESID 74 (N): CA 54.232 54.232 52.984 1.248 RESID 74 (N): CB 39.327 39.327 38.825 0.502 RESID 75 (E): N 124.834 124.834 127.476 -2.642 RESID 75 (E): HA 4.598 4.598 4.430 0.168 RESID 75 (E): C 174.547 174.547 175.223 -0.676 RESID 75 (E): CA 54.887 54.887 55.504 -0.617 RESID 75 (E): CB 32.908 32.908 33.087 -0.179 RESID 75 (E): H 8.835 8.835 8.106 0.729 RESID 76 (N): N 121.549 121.549 123.226 -1.677 RESID 76 (N): HA 4.675 4.675 4.652 0.023 RESID 76 (N): C 175.670 175.670 175.843 -0.173 RESID 76 (N): CA 54.120 54.120 54.275 -0.155 RESID 76 (N): CB 39.042 39.042 38.720 0.322 RESID 76 (N): H 8.580 8.580 8.748 -0.168 RESID 77 (L): N 125.808 125.808 124.218 1.590 RESID 77 (L): HA 4.107 4.107 4.501 -0.394 RESID 77 (L): C 178.104 178.104 176.861 1.243 RESID 77 (L): CA 55.991 55.991 54.700 1.291 RESID 77 (L): CB 42.384 42.384 42.247 0.137 RESID 77 (L): H 8.610 8.610 8.100 0.510 RESID 78 (E): HA 4.016 4.016 4.221 -0.205 RESID 78 (E): C 176.833 176.833 177.213 -0.380 RESID 78 (E): CA 59.650 59.650 58.564 1.086 RESID 78 (E): CB 29.684 29.684 28.460 1.224 RESID 79 (N): N 114.719 114.719 116.982 -2.263 RESID 79 (N): HA 4.564 4.564 4.486 0.078 RESID 79 (N): C 175.510 175.510 175.903 -0.393 RESID 79 (N): CA 54.392 54.392 54.895 -0.503 RESID 79 (N): CB 38.718 38.718 38.156 0.562 RESID 79 (N): H 8.257 8.257 8.454 -0.197 RESID 80 (K): N 118.906 118.906 119.375 -0.469 RESID 80 (K): HA 4.293 4.293 4.139 0.154 RESID 80 (K): C 175.748 175.748 176.773 -1.025 RESID 80 (K): CA 57.765 57.765 57.901 -0.136 RESID 80 (K): CB 34.345 34.345 33.296 1.049 RESID 80 (K): H 7.818 7.818 7.845 -0.027 RESID 81 (L): HA 4.150 4.150 4.241 -0.091 RESID 81 (L): C 174.688 174.688 174.634 0.054 RESID 81 (L): CA 54.522 54.522 54.316 0.206 RESID 81 (L): CB 43.063 43.063 44.282 -1.220 RESID 82 (K): HA 4.169 4.169 4.341 -0.172 RESID 82 (K): C 175.701 175.701 175.444 0.257 RESID 82 (K): CA 56.168 56.168 55.510 0.658 RESID 82 (K): CB 30.017 30.017 31.663 -1.647 RESID 83 (L): N 120.762 120.762 126.173 -5.411 RESID 83 (L): HA 4.420 4.420 4.433 -0.013 RESID 83 (L): C 177.184 177.184 177.454 -0.270 RESID 83 (L): CA 55.219 55.219 54.192 1.027 RESID 83 (L): CB 42.311 42.311 43.393 -1.082 RESID 83 (L): H 7.485 7.485 8.246 -0.761 RESID 84 (T): N 110.955 110.955 113.137 -2.182 RESID 84 (T): HA 4.712 4.712 4.500 0.212 RESID 84 (T): C 173.001 173.001 173.818 -0.817 RESID 84 (T): CA 59.883 59.883 60.456 -0.573 RESID 84 (T): CB 71.825 71.825 72.178 -0.353 RESID 84 (T): H 8.519 8.519 8.372 0.147 RESID 85 (N): N 117.589 117.589 117.750 -0.161 RESID 85 (N): HA 4.146 4.146 4.367 -0.221 RESID 85 (N): C 173.572 173.572 174.400 -0.828 RESID 85 (N): CA 54.319 54.319 54.019 0.300 RESID 85 (N): CB 38.908 38.908 36.865 2.043 RESID 85 (N): H 8.850 8.850 8.833 0.017 RESID 86 (I): HA 4.292 4.292 4.475 -0.183 RESID 86 (I): C 177.346 177.346 176.067 1.279 RESID 86 (I): CA 62.807 62.807 61.616 1.191 RESID 86 (I): CB 38.699 38.699 38.815 -0.116 RESID 87 (I): N 131.807 131.807 129.031 2.776 RESID 87 (I): HA 4.255 4.255 4.534 -0.279 RESID 87 (I): C 174.493 174.493 174.462 0.031 RESID 87 (I): CA 60.152 60.152 59.989 0.163 RESID 87 (I): CB 41.110 41.110 39.187 1.923 RESID 87 (I): H 9.166 9.166 8.998 0.168 RESID 88 (M): HA 4.017 4.017 4.672 -0.655 RESID 88 (M): C 173.613 173.613 174.539 -0.926 RESID 88 (M): CA 53.287 53.287 54.928 -1.641 RESID 88 (M): CB 33.478 33.478 34.517 -1.040 RESID 89 (D): HA 4.697 4.697 4.987 -0.290 RESID 89 (D): C 176.750 176.750 175.774 0.976 RESID 89 (D): CA 52.101 52.101 53.112 -1.011 RESID 89 (D): CB 40.191 40.191 41.460 -1.269 RESID 90 (H): HA 4.441 4.441 4.314 0.127 RESID 90 (H): C 175.625 175.625 175.828 -0.203 RESID 90 (H): CA 58.254 58.254 59.069 -0.814 RESID 90 (H): CB 28.579 28.579 30.223 -1.644 RESID 91 (Y): HA 4.440 4.440 4.242 0.198 RESID 91 (Y): C 177.915 177.915 175.564 2.351 RESID 91 (Y): CA 60.760 60.760 61.185 -0.425 RESID 91 (Y): CB 38.067 38.067 38.654 -0.587 RESID 92 (N): N 113.661 113.661 113.381 0.280 RESID 92 (N): HA 4.773 4.773 4.441 0.332 RESID 92 (N): C 174.762 174.762 174.735 0.027 RESID 92 (N): CA 52.615 52.615 52.873 -0.258 RESID 92 (N): CB 39.282 39.282 38.385 0.897 RESID 92 (N): H 7.713 7.713 8.321 -0.608 RESID 93 (N): N 125.176 125.176 115.184 9.992 RESID 93 (N): HA 4.709 4.709 4.224 0.485 RESID 93 (N): C 172.729 172.729 173.237 -0.508 RESID 93 (N): CA 52.735 52.735 54.437 -1.702 RESID 93 (N): CB 37.961 37.961 36.643 1.318 RESID 93 (N): H 7.804 7.804 7.990 -0.186 RESID 94 (T): N 109.900 109.900 111.983 -2.083 RESID 94 (T): HA 4.852 4.852 4.845 0.007 RESID 94 (T): C 170.824 170.824 171.693 -0.869 RESID 94 (T): CA 61.817 61.817 60.535 1.282 RESID 94 (T): CB 71.074 71.074 70.875 0.199 RESID 94 (T): H 7.654 7.654 7.219 0.435 RESID 95 (F): N 126.721 126.721 125.542 1.179 RESID 95 (F): HA 5.108 5.108 5.337 -0.229 RESID 95 (F): C 174.143 174.143 174.196 -0.053 RESID 95 (F): CA 55.569 55.569 55.605 -0.036 RESID 95 (F): CB 42.793 42.793 42.625 0.168 RESID 95 (F): H 8.166 8.166 7.735 0.431 RESID 96 (Y): N 115.709 115.709 119.985 -4.276 RESID 96 (Y): HA 6.067 6.067 5.408 0.659 RESID 96 (Y): C 175.734 175.734 175.146 0.588 RESID 96 (Y): CA 56.432 56.432 56.669 -0.237 RESID 96 (Y): CB 44.167 44.167 42.687 1.480 RESID 96 (Y): H 9.149 9.149 8.675 0.474 RESID 97 (S): N 109.503 109.503 114.559 -5.056 RESID 97 (S): HA 4.430 4.430 5.171 -0.741 RESID 97 (S): C 170.684 170.684 173.172 -2.488 RESID 97 (S): CA 59.324 59.324 57.850 1.474 RESID 97 (S): CB 66.341 66.341 66.703 -0.362 RESID 97 (S): H 8.921 8.921 9.290 -0.369 RESID 98 (R): HA 5.394 5.394 4.773 0.621 RESID 98 (R): C 175.850 175.850 175.051 0.799 RESID 98 (R): CA 54.176 54.176 54.266 -0.090 RESID 98 (R): CB 33.127 33.127 32.301 0.826 RESID 99 (L): HA 4.330 4.330 4.607 -0.277 RESID 99 (L): CA 53.806 53.806 52.572 1.234 RESID 99 (L): CB 40.903 40.903 41.666 -0.763 RESID 100 (P): HA 4.676 4.676 4.338 0.338 RESID 100 (P): C 175.744 175.744 176.810 -1.066 RESID 100 (P): CA 62.289 62.289 63.022 -0.733 RESID 100 (P): CB 32.786 32.786 32.721 0.065 RESID 101 (S): HA 4.126 4.126 4.339 -0.213 RESID 101 (S): C 173.214 173.214 174.235 -1.021 RESID 101 (S): CA 60.265 60.265 59.581 0.684 RESID 101 (S): CB 63.660 63.660 63.510 0.150 RESID 102 (L): N 121.389 121.389 121.904 -0.515 RESID 102 (L): HA 4.532 4.532 4.560 -0.028 RESID 102 (L): C 175.187 175.187 175.352 -0.165 RESID 102 (L): CA 54.686 54.686 54.630 0.056 RESID 102 (L): CB 44.380 44.380 43.942 0.438 RESID 102 (L): H 7.179 7.179 7.450 -0.271 RESID 103 (I): HA 4.443 4.443 4.448 -0.005 RESID 103 (I): C 175.490 175.490 175.797 -0.307 RESID 103 (I): CA 59.909 59.909 61.727 -1.818 RESID 103 (I): CB 39.678 39.678 39.068 0.611 RESID 104 (S): N 120.807 120.807 120.697 0.110 RESID 104 (S): HA 4.581 4.581 4.587 -0.006 RESID 104 (S): C 173.234 173.234 174.240 -1.006 RESID 104 (S): CA 58.166 58.166 57.667 0.499 RESID 104 (S): CB 64.341 64.341 64.216 0.125 RESID 104 (S): H 8.471 8.471 8.333 0.138 RESID 105 (D): N 119.103 119.103 122.334 -3.231 RESID 105 (D): HA 4.649 4.649 4.740 -0.091 RESID 105 (D): C 174.991 174.991 175.681 -0.690 RESID 105 (D): CA 53.734 53.734 54.174 -0.440 RESID 105 (D): CB 42.477 42.477 42.254 0.223 RESID 105 (D): H 8.060 8.060 7.884 0.176 RESID 106 (N): N 116.036 116.036 119.649 -3.613 RESID 106 (N): HA 4.735 4.735 4.816 -0.081 RESID 106 (N): C 174.308 174.308 175.256 -0.948 RESID 106 (N): CA 53.780 53.780 52.814 0.966 RESID 106 (N): CB 39.022 39.022 38.448 0.574 RESID 106 (N): H 8.389 8.389 8.431 -0.042 RESID 107 (W): N 119.645 119.645 120.300 -0.655 RESID 107 (W): HA 4.829 4.829 4.591 0.238 RESID 107 (W): C 174.949 174.949 175.096 -0.147 RESID 107 (W): CA 56.192 56.192 56.335 -0.143 RESID 107 (W): CB 32.213 32.213 29.866 2.347 RESID 107 (W): H 7.846 7.846 8.135 -0.289 RESID 108 (K): HA 5.462 5.462 4.627 0.835 RESID 108 (K): C 174.986 174.986 174.926 0.060 RESID 108 (K): CA 56.196 56.196 55.309 0.887 RESID 108 (K): CB 36.215 36.215 35.743 0.472 RESID 109 (F): HA 5.545 5.545 5.369 0.176 RESID 109 (F): C 172.950 172.950 172.499 0.451 RESID 109 (F): CA 56.420 56.420 56.315 0.105 RESID 109 (F): CB 41.891 41.891 41.901 -0.010 RESID 110 (F): N 115.390 115.390 114.591 0.799 RESID 110 (F): HA 6.032 6.032 5.162 0.870 RESID 110 (F): C 173.892 173.892 173.531 0.361 RESID 110 (F): CA 56.232 56.232 55.568 0.664 RESID 110 (F): CB 43.366 43.366 40.865 2.501 RESID 110 (F): H 9.267 9.267 7.778 1.489 RESID 111 (C): N 116.463 116.463 117.600 -1.137 RESID 111 (C): HA 5.061 5.061 4.938 0.123 RESID 111 (C): C 171.900 171.900 173.130 -1.230 RESID 111 (C): CA 53.852 53.852 57.521 -3.669 RESID 111 (C): CB 47.830 47.830 31.439 16.391 RESID 111 (C): H 9.274 9.274 8.975 0.299 RESID 112 (V): HA 5.202 5.202 5.135 0.067 RESID 112 (V): C 175.041 175.041 174.407 0.634 RESID 112 (V): CA 60.443 60.443 60.593 -0.150 RESID 112 (V): CB 36.577 36.577 35.769 0.808 RESID 112 (V): H 9.605 9.605 8.512 1.093 RESID 113 (C): HA 5.760 5.760 5.497 0.263 RESID 113 (C): C 173.601 173.601 173.937 -0.336 RESID 113 (C): CA 52.821 52.821 57.613 -4.792 RESID 113 (C): CB 43.946 43.946 29.209 14.736 RESID 114 (S): N 117.968 117.968 118.988 -1.020 RESID 114 (S): HA 5.093 5.093 5.035 0.058 RESID 114 (S): C 172.267 172.267 172.497 -0.230 RESID 114 (S): CA 56.677 56.677 58.013 -1.336 RESID 114 (S): CB 66.795 66.795 65.576 1.219 RESID 114 (S): H 9.250 9.250 9.269 -0.019 RESID 115 (K): HA 4.106 4.106 4.508 -0.402 RESID 115 (K): C 174.527 174.527 174.471 0.056 RESID 115 (K): CA 55.922 55.922 55.081 0.841 RESID 115 (K): CB 34.009 34.009 36.291 -2.282 RESID 115 (K): H 8.705 8.705 8.394 0.311 RESID 116 (D): HA 4.191 4.191 4.507 -0.316 RESID 116 (D): C 176.002 176.002 176.687 -0.685 RESID 116 (D): CA 56.314 56.314 55.301 1.012 RESID 116 (D): CB 40.447 40.447 40.978 -0.531 RESID 117 (N): N 116.913 116.913 119.875 -2.962 RESID 117 (N): HA 4.439 4.439 4.187 0.252 RESID 117 (N): C 174.246 174.246 173.684 0.562 RESID 117 (N): CA 54.433 54.433 54.579 -0.146 RESID 117 (N): CB 38.182 38.182 38.086 0.096 RESID 117 (N): H 8.752 8.752 8.602 0.150 RESID 118 (E): N 116.615 116.615 118.682 -2.067 RESID 118 (E): HA 4.760 4.760 4.406 0.354 RESID 118 (E): C 177.397 177.397 175.709 1.688 RESID 118 (E): CA 54.309 54.309 55.279 -0.971 RESID 118 (E): CB 31.091 31.091 33.082 -1.991 RESID 118 (E): H 7.819 7.819 8.194 -0.375 RESID 119 (K): HA 4.165 4.165 4.215 -0.050 RESID 119 (K): C 177.626 177.626 176.670 0.956 RESID 119 (K): CA 57.540 57.540 56.737 0.803 RESID 119 (K): CB 32.845 32.845 32.665 0.180 RESID 120 (K): HA 4.305 4.305 4.286 0.019 RESID 120 (K): C 174.312 174.312 175.345 -1.033 RESID 120 (K): CA 57.106 57.106 55.950 1.156 RESID 120 (K): CB 33.188 33.188 33.677 -0.489 RESID 121 (L): HA 4.559 4.559 4.294 0.265 RESID 121 (L): C 174.893 174.893 175.010 -0.117 RESID 121 (L): CA 52.604 52.604 53.571 -0.967 RESID 121 (L): CB 39.606 39.606 43.073 -3.467 RESID 122 (V): HA 4.361 4.361 4.526 -0.165 RESID 122 (V): C 173.909 173.909 174.238 -0.329 RESID 122 (V): CA 62.028 62.028 61.290 0.738 RESID 122 (V): CB 33.594 33.594 33.701 -0.107 RESID 123 (F): HA 5.175 5.175 4.866 0.309 RESID 123 (F): C 173.230 173.230 173.154 0.076 RESID 123 (F): CA 56.314 56.314 56.251 0.063 RESID 123 (F): CB 40.832 40.832 41.407 -0.575 RESID 124 (T): N 121.688 121.688 123.568 -1.880 RESID 124 (T): HA 4.885 4.885 4.712 0.173 RESID 124 (T): C 170.874 170.874 172.107 -1.233 RESID 124 (T): CA 60.087 60.087 59.575 0.512 RESID 124 (T): CB 70.942 70.942 70.923 0.019 RESID 124 (T): H 8.493 8.493 7.870 0.623 RESID 125 (V): N 125.781 125.781 120.706 5.075 RESID 125 (V): HA 4.516 4.516 4.939 -0.423 RESID 125 (V): C 173.796 173.796 172.846 0.950 RESID 125 (V): CA 59.792 59.792 58.785 1.006 RESID 125 (V): CB 33.234 33.234 35.519 -2.285 RESID 125 (V): H 8.275 8.275 7.761 0.514 RESID 126 (E): HA 4.889 4.889 4.660 0.229 RESID 126 (E): C 173.519 173.519 174.696 -1.177 RESID 126 (E): CA 53.966 53.966 54.584 -0.618 RESID 126 (E): CB 32.962 32.962 34.166 -1.204 RESID 126 (E): H 8.262 8.262 7.797 0.465 N HA C CA CB H RESID 3 (V): ----- -0.165 -0.108 -0.407 0.100 ----- RESID 4 (K): 1.309 0.001 -1.216 0.798 -0.069 0.085 RESID 5 (G): -0.296 ----- 1.102 0.677 ----- -0.243 RESID 6 (C): -7.499 0.342 -2.011 -3.171 21.247 -1.699 RESID 7 (D): ----- -0.260 0.111 -0.112 -0.475 ----- RESID 8 (F): ----- 0.313 -1.823 0.923 0.316 ----- RESID 9 (T): -7.793 0.159 -0.355 -2.144 -0.097 0.470 RESID 10 (T): 2.909 -0.116 -2.507 -0.292 -4.072 -0.191 RESID 11 (S): -1.321 -0.349 0.078 -0.581 0.188 -0.778 RESID 12 (E): 4.422 0.085 -0.035 -0.681 -0.334 0.021 RESID 13 (S): -2.231 -0.332 2.126 -0.764 -0.458 -0.292 RESID 14 (T): 2.880 -0.107 -0.636 -0.150 0.128 0.271 RESID 15 (I): 5.837 -0.237 1.877 1.941 2.576 0.137 RESID 16 (F): -2.098 0.048 1.119 1.349 0.399 0.348 RESID 17 (S): -2.492 -0.325 -0.348 0.466 -0.353 0.189 RESID 18 (K): 2.582 0.312 -0.569 0.103 0.185 0.395 RESID 19 (G): 1.021 ----- -0.207 -0.478 ----- 0.098 RESID 20 (Y): 1.080 -0.076 -0.758 0.415 -0.247 -0.965 RESID 21 (S): -0.399 -0.259 0.024 0.444 0.861 0.214 RESID 22 (I): 0.136 0.281 0.493 -0.969 0.120 -0.049 RESID 23 (N): ----- 0.079 -1.103 -0.401 0.428 ----- RESID 24 (E): -0.081 0.065 -0.152 -0.656 1.071 0.258 RESID 25 (I): ----- 0.107 0.082 -0.044 0.125 ----- RESID 26 (S): 0.320 0.305 -0.652 -0.449 -0.235 -0.074 RESID 27 (N): 0.518 0.178 0.207 0.610 0.828 0.545 RESID 28 (K): 0.431 -0.020 1.271 0.751 2.000 0.457 RESID 29 (S): ----- -0.143 0.891 0.489 -0.640 ----- RESID 30 (S): -1.895 0.078 -0.281 -1.165 -0.212 0.197 RESID 31 (N): 1.613 -0.041 0.506 -0.661 0.055 -0.322 RESID 32 (N): -1.617 -0.080 0.489 0.948 0.295 0.002 RESID 33 (Q): -5.089 -0.258 0.990 1.264 2.280 -0.314 RESID 34 (Q): ----- -0.189 1.035 1.624 -0.921 0.500 RESID 35 (D): ----- 0.190 -0.180 -0.396 0.509 -0.224 RESID 36 (I): -1.519 -0.200 -0.877 0.931 -0.165 0.417 RESID 37 (V): ----- -0.297 -0.687 0.925 -1.455 ----- RESID 38 (C): ----- 0.124 -2.370 -3.028 23.349 ----- RESID 39 (T): -0.241 0.246 1.260 -0.990 0.735 -0.404 RESID 40 (V): 4.308 -0.278 -0.223 0.878 0.268 1.015 RESID 41 (K): ----- 0.408 -0.240 -1.721 -1.094 ----- RESID 42 (A): ----- -0.311 -0.308 0.342 0.894 ----- RESID 43 (H): ----- -0.013 -2.168 -1.944 -2.506 0.064 RESID 44 (A): ----- -0.098 0.187 -0.438 0.059 0.409 RESID 45 (N): 0.024 -0.495 -0.273 2.207 -0.833 -1.238 RESID 46 (D): 0.593 -0.155 -0.245 1.338 0.302 -0.399 RESID 47 (L): 2.187 0.543 -1.232 -0.131 1.038 -0.328 RESID 48 (I): ----- 0.680 0.623 -0.044 3.432 ----- RESID 49 (G): -8.930 ----- -2.304 2.084 ----- -0.587 RESID 50 (F): -4.367 -0.033 -0.143 0.610 0.087 0.665 RESID 51 (K): -0.863 0.213 1.619 -0.553 0.788 0.033 RESID 52 (C): ----- -0.112 ----- -4.615 11.247 ----- RESID 53 (P): ----- -0.011 0.379 -0.830 -1.097 ----- RESID 54 (S): ----- -0.121 -0.378 0.822 0.030 ----- RESID 55 (N): -2.404 -0.191 0.480 0.275 -1.941 0.390 RESID 56 (Y): 2.038 0.147 0.867 -1.039 -2.075 0.026 RESID 57 (S): 2.293 0.115 -0.069 1.154 0.284 0.970 RESID 58 (V): 3.789 0.331 -0.344 0.933 1.161 -0.231 RESID 59 (E): ----- -0.313 ----- -0.070 -0.323 ----- RESID 60 (P): ----- 0.073 0.365 -0.365 1.550 ----- RESID 61 (H): ----- -0.258 -0.328 0.567 -2.664 ----- RESID 62 (D): ----- 0.377 ----- -1.951 -0.916 ----- RESID 63 (C): 2.255 -0.581 -3.358 -0.286 12.843 -1.800 RESID 64 (F): -0.643 -0.250 -0.122 0.081 3.267 0.200 RESID 65 (V): -0.073 0.137 1.324 1.279 -0.598 1.157 RESID 66 (S): 4.155 0.659 1.550 -1.179 1.958 0.230 RESID 67 (A): -10.579 -0.223 0.885 0.387 3.246 1.457 RESID 68 (F): -0.759 -0.136 -0.008 0.537 -0.423 -0.091 RESID 69 (N): -3.071 0.333 -0.582 -1.466 0.213 -0.447 RESID 70 (L): -2.872 -0.130 0.453 -0.174 -0.264 -0.353 RESID 71 (S): 0.897 0.097 -0.198 -0.371 0.387 -0.047 RESID 72 (G): 2.123 ----- -0.260 0.149 ----- 0.662 RESID 73 (K): 0.730 0.025 0.468 -0.008 -0.101 -0.045 RESID 74 (N): ----- -0.475 -0.313 1.248 0.502 ----- RESID 75 (E): -2.642 0.168 -0.676 -0.617 -0.179 0.729 RESID 76 (N): -1.677 0.023 -0.173 -0.155 0.322 -0.168 RESID 77 (L): 1.590 -0.394 1.243 1.291 0.137 0.510 RESID 78 (E): ----- -0.205 -0.380 1.086 1.224 ----- RESID 79 (N): -2.263 0.078 -0.393 -0.503 0.562 -0.197 RESID 80 (K): -0.469 0.154 -1.025 -0.136 1.049 -0.027 RESID 81 (L): ----- -0.091 0.054 0.206 -1.220 ----- RESID 82 (K): ----- -0.172 0.257 0.658 -1.647 ----- RESID 83 (L): -5.411 -0.013 -0.270 1.027 -1.082 -0.761 RESID 84 (T): -2.182 0.212 -0.817 -0.573 -0.353 0.147 RESID 85 (N): -0.161 -0.221 -0.828 0.300 2.043 0.017 RESID 86 (I): ----- -0.183 1.279 1.191 -0.116 ----- RESID 87 (I): 2.776 -0.279 0.031 0.163 1.923 0.168 RESID 88 (M): ----- -0.655 -0.926 -1.641 -1.040 ----- RESID 89 (D): ----- -0.290 0.976 -1.011 -1.269 ----- RESID 90 (H): ----- 0.127 -0.203 -0.814 -1.644 ----- RESID 91 (Y): ----- 0.198 2.351 -0.425 -0.587 ----- RESID 92 (N): 0.280 0.332 0.027 -0.258 0.897 -0.608 RESID 93 (N): 9.992 0.485 -0.508 -1.702 1.318 -0.186 RESID 94 (T): -2.083 0.007 -0.869 1.282 0.199 0.435 RESID 95 (F): 1.179 -0.229 -0.053 -0.036 0.168 0.431 RESID 96 (Y): -4.276 0.659 0.588 -0.237 1.480 0.474 RESID 97 (S): -5.056 -0.741 -2.488 1.474 -0.362 -0.369 RESID 98 (R): ----- 0.621 0.799 -0.090 0.826 ----- RESID 99 (L): ----- -0.277 ----- 1.234 -0.763 ----- RESID 100 (P): ----- 0.338 -1.066 -0.733 0.065 ----- RESID 101 (S): ----- -0.213 -1.021 0.684 0.150 ----- RESID 102 (L): -0.515 -0.028 -0.165 0.056 0.438 -0.271 RESID 103 (I): ----- -0.005 -0.307 -1.818 0.611 ----- RESID 104 (S): 0.110 -0.006 -1.006 0.499 0.125 0.138 RESID 105 (D): -3.231 -0.091 -0.690 -0.440 0.223 0.176 RESID 106 (N): -3.613 -0.081 -0.948 0.966 0.574 -0.042 RESID 107 (W): -0.655 0.238 -0.147 -0.143 2.347 -0.289 RESID 108 (K): ----- 0.835 0.060 0.887 0.472 ----- RESID 109 (F): ----- 0.176 0.451 0.105 -0.010 ----- RESID 110 (F): 0.799 0.870 0.361 0.664 2.501 1.489 RESID 111 (C): -1.137 0.123 -1.230 -3.669 16.391 0.299 RESID 112 (V): ----- 0.067 0.634 -0.150 0.808 1.093 RESID 113 (C): ----- 0.263 -0.336 -4.792 14.736 ----- RESID 114 (S): -1.020 0.058 -0.230 -1.336 1.219 -0.019 RESID 115 (K): ----- -0.402 0.056 0.841 -2.282 0.311 RESID 116 (D): ----- -0.316 -0.685 1.012 -0.531 ----- RESID 117 (N): -2.962 0.252 0.562 -0.146 0.096 0.150 RESID 118 (E): -2.067 0.354 1.688 -0.971 -1.991 -0.375 RESID 119 (K): ----- -0.050 0.956 0.803 0.180 ----- RESID 120 (K): ----- 0.019 -1.033 1.156 -0.489 ----- RESID 121 (L): ----- 0.265 -0.117 -0.967 -3.467 ----- RESID 122 (V): ----- -0.165 -0.329 0.738 -0.107 ----- RESID 123 (F): ----- 0.309 0.076 0.063 -0.575 ----- RESID 124 (T): -1.880 0.173 -1.233 0.512 0.019 0.623 RESID 125 (V): 5.075 -0.423 0.950 1.006 -2.285 0.514 RESID 126 (E): ----- 0.229 -1.177 -0.618 -1.204 0.465 DATA CS_STAT_INFO N RMS: 3.331 ppm Count: 76 Average Difference: 0.529 +/- 3.310 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 129 Average Difference: -0.019 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 121 Average Difference: 0.123 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 125 Average Difference: 0.074 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 4.021 ppm Count: 121 Average Difference: -0.880 +/- 3.940 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 83 Average Difference: -0.068 +/- 0.567 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.467 -0.298 RESID 2 (K): C 176.160 176.160 175.084 1.076 RESID 2 (K): CA 55.965 55.965 55.758 0.207 RESID 2 (K): CB 33.265 33.265 34.883 -1.618 RESID 3 (V): HA 3.913 3.913 4.152 -0.239 RESID 3 (V): C 175.820 175.820 175.952 -0.132 RESID 3 (V): CA 62.488 62.488 61.317 1.171 RESID 3 (V): CB 32.780 32.780 32.588 0.192 RESID 4 (K): N 129.029 129.029 127.613 1.416 RESID 4 (K): HA 4.507 4.507 4.473 0.034 RESID 4 (K): C 174.923 174.923 176.045 -1.122 RESID 4 (K): CA 57.303 57.303 56.589 0.715 RESID 4 (K): CB 32.251 32.251 32.141 0.110 RESID 4 (K): H 8.507 8.507 8.392 0.115 RESID 5 (G): N 110.242 110.242 109.942 0.300 RESID 5 (G): C 173.333 173.333 171.831 1.502 RESID 5 (G): CA 46.264 46.264 45.392 0.872 RESID 5 (G): H 8.138 8.138 8.159 -0.021 RESID 6 (C): N 114.306 114.306 120.227 -5.921 RESID 6 (C): HA 5.251 5.251 4.901 0.350 RESID 6 (C): C 170.891 170.891 173.081 -2.190 RESID 6 (C): CA 54.850 54.850 57.431 -2.581 RESID 6 (C): CB 51.150 51.150 28.893 22.257 RESID 6 (C): H 6.750 6.750 8.355 -1.605 RESID 7 (D): HA 4.748 4.748 4.967 -0.219 RESID 7 (D): C 175.607 175.607 175.500 0.107 RESID 7 (D): CA 52.238 52.238 52.409 -0.171 RESID 7 (D): CB 41.617 41.617 42.072 -0.454 RESID 8 (F): HA 4.877 4.877 4.532 0.345 RESID 8 (F): C 173.972 173.972 175.689 -1.717 RESID 8 (F): CA 59.455 59.455 58.610 0.845 RESID 8 (F): CB 39.219 39.219 38.646 0.573 RESID 9 (T): N 105.421 105.421 113.332 -7.911 RESID 9 (T): HA 4.611 4.611 4.470 0.141 RESID 9 (T): C 174.505 174.505 174.536 -0.031 RESID 9 (T): CA 61.988 61.988 62.965 -0.977 RESID 9 (T): CB 70.385 70.385 70.138 0.247 RESID 9 (T): H 8.996 8.996 8.548 0.448 RESID 10 (T): N 118.757 118.757 115.663 3.094 RESID 10 (T): HA 4.526 4.526 4.603 -0.077 RESID 10 (T): C 171.202 171.202 173.825 -2.623 RESID 10 (T): CA 60.774 60.774 61.642 -0.868 RESID 10 (T): CB 68.040 68.040 71.943 -3.903 RESID 10 (T): H 7.199 7.199 7.592 -0.393 RESID 11 (S): N 117.117 117.117 118.106 -0.989 RESID 11 (S): HA 3.907 3.907 4.322 -0.415 RESID 11 (S): C 174.988 174.988 174.630 0.358 RESID 11 (S): CA 59.563 59.563 60.940 -1.377 RESID 11 (S): CB 63.599 63.599 63.471 0.128 RESID 11 (S): H 7.997 7.997 8.598 -0.601 RESID 12 (E): N 125.013 125.013 118.971 6.042 RESID 12 (E): HA 4.565 4.565 4.495 0.070 RESID 12 (E): C 175.108 175.108 175.268 -0.160 RESID 12 (E): CA 54.259 54.259 55.100 -0.841 RESID 12 (E): CB 28.928 28.928 28.407 0.521 RESID 12 (E): H 8.375 8.375 8.329 0.046 RESID 13 (S): N 114.959 114.959 116.603 -1.644 RESID 13 (S): HA 4.130 4.130 4.529 -0.399 RESID 13 (S): C 176.833 176.833 175.166 1.667 RESID 13 (S): CA 58.707 58.707 58.207 0.500 RESID 13 (S): CB 63.598 63.598 64.645 -1.047 RESID 13 (S): H 7.879 7.879 7.901 -0.022 RESID 14 (T): N 117.688 117.688 115.625 2.063 RESID 14 (T): HA 4.348 4.348 4.393 -0.045 RESID 14 (T): C 174.550 174.550 174.963 -0.413 RESID 14 (T): CA 62.435 62.435 62.744 -0.309 RESID 14 (T): CB 69.114 69.114 68.637 0.477 RESID 14 (T): H 8.978 8.978 8.987 -0.009 RESID 15 (I): N 118.851 118.851 112.803 6.048 RESID 15 (I): HA 4.038 4.038 4.257 -0.219 RESID 15 (I): C 175.389 175.389 173.538 1.851 RESID 15 (I): CA 62.700 62.700 60.743 1.956 RESID 15 (I): CB 41.447 41.447 38.967 2.480 RESID 15 (I): H 7.947 7.947 7.735 0.212 RESID 16 (F): N 116.409 116.409 119.019 -2.610 RESID 16 (F): HA 5.518 5.518 5.656 -0.138 RESID 16 (F): C 176.700 176.700 176.535 0.165 RESID 16 (F): CA 57.462 57.462 55.791 1.671 RESID 16 (F): CB 42.712 42.712 42.064 0.648 RESID 16 (F): H 7.792 7.792 7.452 0.340 RESID 17 (S): N 114.126 114.126 118.096 -3.970 RESID 17 (S): HA 3.984 3.984 4.312 -0.328 RESID 17 (S): C 174.203 174.203 174.539 -0.336 RESID 17 (S): CA 61.176 61.176 60.881 0.295 RESID 17 (S): CB 63.438 63.438 63.439 -0.001 RESID 17 (S): H 8.666 8.666 8.656 0.010 RESID 18 (K): N 122.828 122.828 119.912 2.916 RESID 18 (K): HA 4.758 4.758 4.552 0.206 RESID 18 (K): C 174.029 174.029 175.064 -1.035 RESID 18 (K): CA 55.661 55.661 54.893 0.768 RESID 18 (K): CB 35.049 35.049 35.654 -0.605 RESID 18 (K): H 8.031 8.031 7.316 0.715 RESID 19 (G): N 112.051 112.051 108.517 3.534 RESID 19 (G): C 172.307 172.307 172.624 -0.317 RESID 19 (G): CA 44.946 44.946 45.133 -0.188 RESID 19 (G): H 8.092 8.092 8.062 0.030 RESID 20 (Y): N 120.060 120.060 118.547 1.513 RESID 20 (Y): HA 4.570 4.570 4.727 -0.157 RESID 20 (Y): C 173.557 173.557 174.482 -0.925 RESID 20 (Y): CA 57.512 57.512 57.054 0.458 RESID 20 (Y): CB 43.091 43.091 43.352 -0.261 RESID 20 (Y): H 7.968 7.968 8.968 -1.000 RESID 21 (S): N 115.201 115.201 116.581 -1.380 RESID 21 (S): HA 4.562 4.562 4.775 -0.213 RESID 21 (S): C 176.172 176.172 176.203 -0.031 RESID 21 (S): CA 56.537 56.537 55.813 0.724 RESID 21 (S): CB 65.257 65.257 64.926 0.331 RESID 21 (S): H 8.761 8.761 8.636 0.125 RESID 22 (I): N 122.867 122.867 122.525 0.342 RESID 22 (I): HA 4.159 4.159 3.936 0.223 RESID 22 (I): C 177.561 177.561 177.276 0.285 RESID 22 (I): CA 62.713 62.713 63.874 -1.161 RESID 22 (I): CB 37.855 37.855 37.693 0.162 RESID 22 (I): H 8.646 8.646 8.729 -0.083 RESID 23 (N): HA 4.545 4.545 4.464 0.081 RESID 23 (N): C 176.647 176.647 177.564 -0.917 RESID 23 (N): CA 55.506 55.506 56.356 -0.850 RESID 23 (N): CB 38.453 38.453 37.913 0.540 RESID 24 (E): N 118.601 118.601 118.662 -0.061 RESID 24 (E): HA 4.286 4.286 4.075 0.211 RESID 24 (E): C 177.998 177.998 178.026 -0.028 RESID 24 (E): CA 58.306 58.306 59.178 -0.872 RESID 24 (E): CB 30.658 30.658 29.570 1.088 RESID 24 (E): H 7.837 7.837 7.640 0.197 RESID 25 (I): HA 4.173 4.173 3.919 0.254 RESID 25 (I): C 176.641 176.641 177.295 -0.654 RESID 25 (I): CA 62.612 62.612 63.453 -0.841 RESID 25 (I): CB 38.360 38.360 38.146 0.214 RESID 26 (S): N 116.293 116.293 115.919 0.374 RESID 26 (S): HA 4.663 4.663 4.226 0.437 RESID 26 (S): C 174.462 174.462 175.211 -0.749 RESID 26 (S): CA 58.392 58.392 60.618 -2.226 RESID 26 (S): CB 64.380 64.380 64.261 0.119 RESID 26 (S): H 7.813 7.813 8.055 -0.242 RESID 27 (N): N 121.919 121.919 120.949 0.970 RESID 27 (N): HA 4.721 4.721 4.360 0.361 RESID 27 (N): C 175.869 175.869 174.959 0.910 RESID 27 (N): CA 54.010 54.010 54.083 -0.073 RESID 27 (N): CB 38.640 38.640 37.914 0.726 RESID 27 (N): H 8.521 8.521 8.282 0.239 RESID 28 (K): N 121.697 121.697 122.855 -1.158 RESID 28 (K): HA 4.360 4.360 4.061 0.299 RESID 28 (K): C 176.952 176.952 176.926 0.026 RESID 28 (K): CA 56.967 56.967 57.448 -0.481 RESID 28 (K): CB 32.730 32.730 33.014 -0.284 RESID 28 (K): H 8.367 8.367 8.240 0.127 RESID 29 (S): HA 4.498 4.498 4.240 0.258 RESID 29 (S): C 174.741 174.741 174.442 0.299 RESID 29 (S): CA 58.557 58.557 59.951 -1.394 RESID 29 (S): CB 63.945 63.945 61.756 2.189 RESID 30 (S): N 116.470 116.470 118.505 -2.035 RESID 30 (S): HA 4.429 4.429 4.522 -0.093 RESID 30 (S): C 174.467 174.467 175.408 -0.941 RESID 30 (S): CA 58.616 58.616 58.608 0.008 RESID 30 (S): CB 63.834 63.834 64.683 -0.849 RESID 30 (S): H 8.140 8.140 8.862 -0.722 RESID 31 (N): N 119.457 119.457 119.506 -0.049 RESID 31 (N): HA 4.697 4.697 4.835 -0.138 RESID 31 (N): C 174.930 174.930 173.774 1.156 RESID 31 (N): CA 53.583 53.583 53.558 0.025 RESID 31 (N): CB 38.733 38.733 40.471 -1.738 RESID 31 (N): H 8.354 8.354 8.321 0.033 RESID 32 (N): N 118.038 118.038 117.540 0.498 RESID 32 (N): HA 4.698 4.698 4.804 -0.106 RESID 32 (N): C 174.979 174.979 173.624 1.355 RESID 32 (N): CA 53.580 53.580 53.505 0.075 RESID 32 (N): CB 38.810 38.810 39.254 -0.444 RESID 32 (N): H 8.218 8.218 8.104 0.114 RESID 33 (Q): N 119.603 119.603 119.662 -0.059 RESID 33 (Q): HA 4.353 4.353 4.594 -0.241 RESID 33 (Q): C 175.735 175.735 174.999 0.736 RESID 33 (Q): CA 55.883 55.883 55.471 0.412 RESID 33 (Q): CB 29.131 29.131 28.188 0.943 RESID 33 (Q): H 8.337 8.337 8.644 -0.307 RESID 34 (Q): HA 4.278 4.278 4.523 -0.245 RESID 34 (Q): C 175.170 175.170 174.037 1.133 RESID 34 (Q): CA 56.102 56.102 54.425 1.677 RESID 34 (Q): CB 29.870 29.870 29.798 0.072 RESID 34 (Q): H 8.087 8.087 7.664 0.423 RESID 35 (D): HA 4.720 4.720 4.586 0.134 RESID 35 (D): C 175.810 175.810 176.036 -0.226 RESID 35 (D): CA 54.292 54.292 53.568 0.724 RESID 35 (D): CB 41.462 41.462 41.184 0.278 RESID 35 (D): H 8.033 8.033 8.322 -0.289 RESID 36 (I): N 122.378 122.378 123.525 -1.147 RESID 36 (I): HA 4.064 4.064 4.203 -0.139 RESID 36 (I): C 173.823 173.823 174.918 -1.095 RESID 36 (I): CA 60.506 60.506 60.103 0.403 RESID 36 (I): CB 37.712 37.712 37.396 0.316 RESID 36 (I): H 8.421 8.421 8.004 0.417 RESID 37 (V): HA 4.507 4.507 4.768 -0.261 RESID 37 (V): C 174.956 174.956 175.561 -0.605 RESID 37 (V): CA 61.535 61.535 60.781 0.754 RESID 37 (V): CB 32.932 32.932 34.820 -1.888 RESID 38 (C): HA 4.781 4.781 4.720 0.061 RESID 38 (C): C 172.106 172.106 174.674 -2.568 RESID 38 (C): CA 55.218 55.218 58.239 -3.021 RESID 38 (C): CB 49.957 49.957 26.251 23.706 RESID 39 (T): N 123.385 123.385 123.353 0.032 RESID 39 (T): HA 4.998 4.998 4.870 0.128 RESID 39 (T): C 174.687 174.687 173.833 0.854 RESID 39 (T): CA 61.514 61.514 62.635 -1.121 RESID 39 (T): CB 69.880 69.880 69.475 0.404 RESID 39 (T): H 8.229 8.229 8.481 -0.252 RESID 40 (V): N 125.782 125.782 122.354 3.428 RESID 40 (V): HA 4.280 4.280 4.591 -0.311 RESID 40 (V): C 173.622 173.622 174.014 -0.392 RESID 40 (V): CA 60.407 60.407 59.664 0.743 RESID 40 (V): CB 34.800 34.800 34.998 -0.198 RESID 40 (V): H 8.892 8.892 7.906 0.986 RESID 41 (K): HA 4.905 4.905 4.586 0.319 RESID 41 (K): C 175.624 175.624 176.102 -0.478 RESID 41 (K): CA 54.247 54.247 55.202 -0.954 RESID 41 (K): CB 31.902 31.902 33.396 -1.494 RESID 42 (A): HA 4.307 4.307 4.622 -0.315 RESID 42 (A): C 175.028 175.028 175.278 -0.250 RESID 42 (A): CA 51.544 51.544 50.920 0.624 RESID 42 (A): CB 22.233 22.233 21.806 0.427 RESID 43 (H): HA 4.779 4.779 4.774 0.005 RESID 43 (H): C 172.767 172.767 174.792 -2.025 RESID 43 (H): CA 53.601 53.601 55.630 -2.029 RESID 43 (H): CB 31.299 31.299 33.653 -2.354 RESID 43 (H): H 8.722 8.722 8.635 0.087 RESID 44 (A): HA 4.040 4.040 4.114 -0.074 RESID 44 (A): C 178.087 178.087 177.645 0.442 RESID 44 (A): CA 53.862 53.862 54.563 -0.701 RESID 44 (A): CB 19.024 19.024 19.179 -0.155 RESID 44 (A): H 8.468 8.468 8.238 0.230 RESID 45 (N): N 113.483 113.483 114.453 -0.970 RESID 45 (N): HA 4.342 4.342 4.828 -0.486 RESID 45 (N): C 174.441 174.441 174.841 -0.400 RESID 45 (N): CA 55.328 55.328 53.455 1.873 RESID 45 (N): CB 38.679 38.679 40.165 -1.486 RESID 45 (N): H 7.356 7.356 8.123 -0.767 RESID 46 (D): N 120.941 120.941 120.667 0.274 RESID 46 (D): HA 4.591 4.591 4.804 -0.213 RESID 46 (D): C 175.724 175.724 175.793 -0.069 RESID 46 (D): CA 56.169 56.169 54.582 1.587 RESID 46 (D): CB 41.519 41.519 41.623 -0.104 RESID 46 (D): H 7.959 7.959 8.016 -0.057 RESID 47 (L): N 123.735 123.735 122.118 1.617 RESID 47 (L): HA 4.976 4.976 4.403 0.573 RESID 47 (L): C 175.735 175.735 176.794 -1.059 RESID 47 (L): CA 54.691 54.691 55.208 -0.517 RESID 47 (L): CB 43.566 43.566 42.931 0.635 RESID 47 (L): H 8.156 8.156 8.554 -0.398 RESID 48 (I): HA 6.271 6.271 5.603 0.668 RESID 48 (I): C 175.979 175.979 175.213 0.766 RESID 48 (I): CA 58.953 58.953 58.943 0.010 RESID 48 (I): CB 44.138 44.138 41.278 2.860 RESID 49 (G): N 102.726 102.726 111.006 -8.280 RESID 49 (G): C 169.506 169.506 171.709 -2.203 RESID 49 (G): CA 48.190 48.190 45.953 2.237 RESID 49 (G): H 7.900 7.900 8.415 -0.515 RESID 50 (F): N 111.884 111.884 113.736 -1.852 RESID 50 (F): HA 3.913 3.913 4.001 -0.088 RESID 50 (F): C 171.823 171.823 171.824 -0.001 RESID 50 (F): CA 55.727 55.727 56.421 -0.694 RESID 50 (F): CB 41.029 41.029 40.308 0.721 RESID 50 (F): H 8.248 8.248 7.687 0.561 RESID 51 (K): N 117.924 117.924 119.212 -1.288 RESID 51 (K): HA 5.384 5.384 5.203 0.181 RESID 51 (K): C 176.140 176.140 174.486 1.654 RESID 51 (K): CA 54.421 54.421 54.912 -0.491 RESID 51 (K): CB 37.920 37.920 37.182 0.738 RESID 51 (K): H 7.857 7.857 7.827 0.030 RESID 52 (C): HA 5.021 5.021 5.134 -0.113 RESID 52 (C): CA 52.191 52.191 56.859 -4.668 RESID 52 (C): CB 41.187 41.187 30.108 11.079 RESID 53 (P): HA 4.377 4.377 4.407 -0.030 RESID 53 (P): C 177.624 177.624 176.934 0.690 RESID 53 (P): CA 62.570 62.570 63.260 -0.690 RESID 53 (P): CB 31.256 31.256 32.439 -1.183 RESID 54 (S): HA 4.106 4.106 4.278 -0.172 RESID 54 (S): C 174.271 174.271 174.910 -0.639 RESID 54 (S): CA 61.221 61.221 60.476 0.745 RESID 54 (S): CB 63.243 63.243 63.298 -0.055 RESID 55 (N): N 115.116 115.116 117.041 -1.925 RESID 55 (N): HA 4.673 4.673 4.868 -0.195 RESID 55 (N): C 174.556 174.556 174.270 0.286 RESID 55 (N): CA 53.864 53.864 53.751 0.113 RESID 55 (N): CB 36.924 36.924 38.782 -1.858 RESID 55 (N): H 8.712 8.712 8.424 0.288 RESID 56 (Y): N 120.489 120.489 118.834 1.655 RESID 56 (Y): HA 4.692 4.692 4.702 -0.010 RESID 56 (Y): C 176.019 176.019 175.247 0.772 RESID 56 (Y): CA 57.469 57.469 57.653 -0.183 RESID 56 (Y): CB 38.698 38.698 40.831 -2.133 RESID 56 (Y): H 7.637 7.637 7.663 -0.026 RESID 57 (S): N 117.381 117.381 116.026 1.355 RESID 57 (S): HA 4.915 4.915 4.801 0.114 RESID 57 (S): C 173.649 173.649 173.333 0.316 RESID 57 (S): CA 57.586 57.586 57.589 -0.003 RESID 57 (S): CB 64.766 64.766 65.376 -0.610 RESID 57 (S): H 9.323 9.323 8.413 0.910 RESID 58 (V): N 125.696 125.696 121.537 4.159 RESID 58 (V): HA 4.812 4.812 4.617 0.195 RESID 58 (V): C 174.911 174.911 175.239 -0.328 RESID 58 (V): CA 61.889 61.889 60.739 1.151 RESID 58 (V): CB 33.185 33.185 32.597 0.588 RESID 58 (V): H 8.474 8.474 8.701 -0.227 RESID 59 (E): HA 4.660 4.660 4.938 -0.278 RESID 59 (E): CA 52.599 52.599 53.359 -0.760 RESID 59 (E): CB 32.910 32.910 32.731 0.179 RESID 60 (P): HA 4.700 4.700 4.625 0.075 RESID 60 (P): C 176.708 176.708 176.361 0.347 RESID 60 (P): CA 62.731 62.731 63.041 -0.310 RESID 60 (P): CB 34.006 34.006 32.464 1.542 RESID 61 (H): HA 4.363 4.363 4.590 -0.227 RESID 61 (H): C 174.320 174.320 174.669 -0.349 RESID 61 (H): CA 58.473 58.473 58.113 0.360 RESID 61 (H): CB 28.515 28.515 31.148 -2.633 RESID 62 (D): HA 5.043 5.043 4.700 0.343 RESID 62 (D): CA 51.338 51.338 53.173 -1.835 RESID 62 (D): CB 38.510 38.510 39.598 -1.088 RESID 63 (C): N 120.346 120.346 118.001 2.345 RESID 63 (C): HA 4.223 4.223 4.680 -0.457 RESID 63 (C): C 171.976 171.976 175.516 -3.540 RESID 63 (C): CA 59.504 59.504 60.230 -0.726 RESID 63 (C): CB 41.081 41.081 27.908 13.173 RESID 63 (C): H 6.446 6.446 8.192 -1.746 RESID 64 (F): N 116.155 116.155 118.002 -1.847 RESID 64 (F): HA 4.220 4.220 4.446 -0.226 RESID 64 (F): C 177.110 177.110 177.003 0.107 RESID 64 (F): CA 59.591 59.591 59.701 -0.110 RESID 64 (F): CB 41.149 41.149 37.799 3.350 RESID 64 (F): H 7.697 7.697 7.574 0.123 RESID 65 (V): N 119.794 119.794 119.785 0.009 RESID 65 (V): HA 3.965 3.965 3.767 0.198 RESID 65 (V): C 176.948 176.948 176.031 0.917 RESID 65 (V): CA 66.963 66.963 65.729 1.234 RESID 65 (V): CB 31.084 31.084 31.931 -0.847 RESID 65 (V): H 8.449 8.449 7.245 1.204 RESID 66 (S): N 113.648 113.648 111.566 2.082 RESID 66 (S): HA 5.041 5.041 4.625 0.416 RESID 66 (S): C 173.905 173.905 172.734 1.171 RESID 66 (S): CA 56.701 56.701 57.022 -0.321 RESID 66 (S): CB 65.738 65.738 64.210 1.528 RESID 66 (S): H 7.706 7.706 7.563 0.143 RESID 67 (A): N 115.370 115.370 127.574 -12.204 RESID 67 (A): HA 4.044 4.044 4.404 -0.360 RESID 67 (A): C 175.316 175.316 174.490 0.826 RESID 67 (A): CA 52.122 52.122 51.577 0.545 RESID 67 (A): CB 23.827 23.827 20.970 2.857 RESID 67 (A): H 9.280 9.280 8.276 1.004 RESID 68 (F): N 116.820 116.820 116.627 0.193 RESID 68 (F): HA 4.999 4.999 5.281 -0.282 RESID 68 (F): C 176.533 176.533 176.381 0.152 RESID 68 (F): CA 57.538 57.538 56.778 0.760 RESID 68 (F): CB 38.964 38.964 40.227 -1.263 RESID 68 (F): H 8.520 8.520 8.520 -0.000 RESID 69 (N): N 118.203 118.203 119.169 -0.966 RESID 69 (N): HA 5.042 5.042 4.962 0.080 RESID 69 (N): C 176.820 176.820 177.390 -0.570 RESID 69 (N): CA 51.036 51.036 51.806 -0.770 RESID 69 (N): CB 39.494 39.494 39.745 -0.251 RESID 69 (N): H 8.498 8.498 8.741 -0.243 RESID 70 (L): N 118.189 118.189 121.197 -3.008 RESID 70 (L): HA 4.279 4.279 4.397 -0.118 RESID 70 (L): C 178.484 178.484 177.743 0.741 RESID 70 (L): CA 57.764 57.764 57.686 0.078 RESID 70 (L): CB 41.638 41.638 41.688 -0.050 RESID 70 (L): H 8.514 8.514 8.924 -0.410 RESID 71 (S): N 113.939 113.939 113.306 0.633 RESID 71 (S): HA 4.572 4.572 4.491 0.081 RESID 71 (S): C 174.682 174.682 175.285 -0.603 RESID 71 (S): CA 58.758 58.758 58.303 0.454 RESID 71 (S): CB 63.762 63.762 63.375 0.387 RESID 71 (S): H 8.049 8.049 7.955 0.094 RESID 72 (G): N 109.936 109.936 109.374 0.562 RESID 72 (G): C 173.549 173.549 173.394 0.155 RESID 72 (G): CA 45.638 45.638 45.659 -0.021 RESID 72 (G): H 8.641 8.641 8.077 0.564 RESID 73 (K): N 119.884 119.884 118.981 0.903 RESID 73 (K): HA 4.553 4.553 4.546 0.007 RESID 73 (K): C 175.750 175.750 175.651 0.099 RESID 73 (K): CA 54.658 54.658 54.544 0.114 RESID 73 (K): CB 33.741 33.741 33.896 -0.155 RESID 73 (K): H 7.738 7.738 7.832 -0.094 RESID 74 (N): HA 4.520 4.520 4.429 0.091 RESID 74 (N): C 174.680 174.680 174.992 -0.312 RESID 74 (N): CA 54.232 54.232 53.944 0.288 RESID 74 (N): CB 39.327 39.327 38.910 0.417 RESID 75 (E): N 124.834 124.834 125.456 -0.622 RESID 75 (E): HA 4.598 4.598 4.500 0.098 RESID 75 (E): C 174.547 174.547 173.959 0.588 RESID 75 (E): CA 54.887 54.887 55.232 -0.345 RESID 75 (E): CB 32.908 32.908 33.618 -0.710 RESID 75 (E): H 8.835 8.835 8.932 -0.097 RESID 76 (N): N 121.549 121.549 119.251 2.298 RESID 76 (N): HA 4.675 4.675 4.916 -0.241 RESID 76 (N): C 175.670 175.670 175.394 0.276 RESID 76 (N): CA 54.120 54.120 52.534 1.586 RESID 76 (N): CB 39.042 39.042 39.785 -0.743 RESID 76 (N): H 8.580 8.580 8.492 0.088 RESID 77 (L): N 125.808 125.808 125.304 0.504 RESID 77 (L): HA 4.107 4.107 4.452 -0.345 RESID 77 (L): C 178.104 178.104 177.320 0.784 RESID 77 (L): CA 55.991 55.991 54.847 1.144 RESID 77 (L): CB 42.384 42.384 42.684 -0.300 RESID 77 (L): H 8.610 8.610 8.254 0.356 RESID 78 (E): HA 4.016 4.016 4.127 -0.111 RESID 78 (E): C 176.833 176.833 177.573 -0.740 RESID 78 (E): CA 59.650 59.650 59.026 0.625 RESID 78 (E): CB 29.684 29.684 28.743 0.941 RESID 79 (N): N 114.719 114.719 116.515 -1.796 RESID 79 (N): HA 4.564 4.564 4.431 0.133 RESID 79 (N): C 175.510 175.510 176.368 -0.858 RESID 79 (N): CA 54.392 54.392 54.493 -0.101 RESID 79 (N): CB 38.718 38.718 37.721 0.996 RESID 79 (N): H 8.257 8.257 8.298 -0.041 RESID 80 (K): N 118.906 118.906 120.806 -1.900 RESID 80 (K): HA 4.293 4.293 4.101 0.192 RESID 80 (K): C 175.748 175.748 176.941 -1.193 RESID 80 (K): CA 57.765 57.765 57.803 -0.038 RESID 80 (K): CB 34.345 34.345 33.114 1.231 RESID 80 (K): H 7.818 7.818 7.716 0.102 RESID 81 (L): HA 4.150 4.150 4.320 -0.170 RESID 81 (L): C 174.688 174.688 174.618 0.070 RESID 81 (L): CA 54.522 54.522 54.300 0.222 RESID 81 (L): CB 43.063 43.063 44.179 -1.116 RESID 82 (K): HA 4.169 4.169 4.246 -0.077 RESID 82 (K): C 175.701 175.701 175.647 0.054 RESID 82 (K): CA 56.168 56.168 55.775 0.393 RESID 82 (K): CB 30.017 30.017 31.827 -1.810 RESID 83 (L): N 120.762 120.762 125.449 -4.687 RESID 83 (L): HA 4.420 4.420 4.455 -0.035 RESID 83 (L): C 177.184 177.184 177.406 -0.222 RESID 83 (L): CA 55.219 55.219 54.038 1.181 RESID 83 (L): CB 42.311 42.311 43.236 -0.925 RESID 83 (L): H 7.485 7.485 8.227 -0.742 RESID 84 (T): N 110.955 110.955 111.708 -0.753 RESID 84 (T): HA 4.712 4.712 4.595 0.117 RESID 84 (T): C 173.001 173.001 173.872 -0.871 RESID 84 (T): CA 59.883 59.883 60.612 -0.729 RESID 84 (T): CB 71.825 71.825 71.927 -0.103 RESID 84 (T): H 8.519 8.519 8.390 0.129 RESID 85 (N): N 117.589 117.589 117.788 -0.199 RESID 85 (N): HA 4.146 4.146 4.383 -0.237 RESID 85 (N): C 173.572 173.572 174.244 -0.672 RESID 85 (N): CA 54.319 54.319 54.135 0.184 RESID 85 (N): CB 38.908 38.908 37.069 1.839 RESID 85 (N): H 8.850 8.850 8.814 0.036 RESID 86 (I): HA 4.292 4.292 4.546 -0.254 RESID 86 (I): C 177.346 177.346 176.134 1.212 RESID 86 (I): CA 62.807 62.807 61.486 1.321 RESID 86 (I): CB 38.699 38.699 38.948 -0.249 RESID 87 (I): N 131.807 131.807 128.588 3.219 RESID 87 (I): HA 4.255 4.255 4.527 -0.272 RESID 87 (I): C 174.493 174.493 174.539 -0.046 RESID 87 (I): CA 60.152 60.152 60.358 -0.206 RESID 87 (I): CB 41.110 41.110 40.196 0.914 RESID 87 (I): H 9.166 9.166 9.079 0.087 RESID 88 (M): HA 4.017 4.017 4.564 -0.547 RESID 88 (M): C 173.613 173.613 174.266 -0.653 RESID 88 (M): CA 53.287 53.287 54.708 -1.421 RESID 88 (M): CB 33.478 33.478 34.334 -0.856 RESID 89 (D): HA 4.697 4.697 4.793 -0.096 RESID 89 (D): C 176.750 176.750 175.871 0.879 RESID 89 (D): CA 52.101 52.101 52.102 -0.001 RESID 89 (D): CB 40.191 40.191 41.897 -1.706 RESID 90 (H): HA 4.441 4.441 4.342 0.099 RESID 90 (H): C 175.625 175.625 176.186 -0.561 RESID 90 (H): CA 58.254 58.254 58.954 -0.700 RESID 90 (H): CB 28.579 28.579 30.115 -1.536 RESID 91 (Y): HA 4.440 4.440 4.242 0.198 RESID 91 (Y): C 177.915 177.915 175.493 2.422 RESID 91 (Y): CA 60.760 60.760 60.913 -0.153 RESID 91 (Y): CB 38.067 38.067 38.797 -0.730 RESID 92 (N): N 113.661 113.661 114.100 -0.439 RESID 92 (N): HA 4.773 4.773 4.580 0.193 RESID 92 (N): C 174.762 174.762 174.310 0.452 RESID 92 (N): CA 52.615 52.615 52.988 -0.373 RESID 92 (N): CB 39.282 39.282 39.318 -0.035 RESID 92 (N): H 7.713 7.713 7.953 -0.240 RESID 93 (N): N 125.176 125.176 115.346 9.830 RESID 93 (N): HA 4.709 4.709 4.287 0.422 RESID 93 (N): C 172.729 172.729 173.104 -0.375 RESID 93 (N): CA 52.735 52.735 54.508 -1.773 RESID 93 (N): CB 37.961 37.961 36.417 1.544 RESID 93 (N): H 7.804 7.804 7.971 -0.167 RESID 94 (T): N 109.900 109.900 111.484 -1.584 RESID 94 (T): HA 4.852 4.852 4.956 -0.104 RESID 94 (T): C 170.824 170.824 171.658 -0.834 RESID 94 (T): CA 61.817 61.817 60.069 1.748 RESID 94 (T): CB 71.074 71.074 71.059 0.015 RESID 94 (T): H 7.654 7.654 7.340 0.314 RESID 95 (F): N 126.721 126.721 124.229 2.492 RESID 95 (F): HA 5.108 5.108 5.446 -0.338 RESID 95 (F): C 174.143 174.143 174.258 -0.115 RESID 95 (F): CA 55.569 55.569 55.360 0.209 RESID 95 (F): CB 42.793 42.793 42.696 0.097 RESID 95 (F): H 8.166 8.166 7.791 0.375 RESID 96 (Y): N 115.709 115.709 120.160 -4.451 RESID 96 (Y): HA 6.067 6.067 5.578 0.489 RESID 96 (Y): C 175.734 175.734 174.650 1.084 RESID 96 (Y): CA 56.432 56.432 56.546 -0.114 RESID 96 (Y): CB 44.167 44.167 43.091 1.076 RESID 96 (Y): H 9.149 9.149 8.627 0.522 RESID 97 (S): N 109.503 109.503 114.419 -4.916 RESID 97 (S): HA 4.430 4.430 5.479 -1.049 RESID 97 (S): C 170.684 170.684 173.495 -2.811 RESID 97 (S): CA 59.324 59.324 57.045 2.279 RESID 97 (S): CB 66.341 66.341 65.872 0.469 RESID 97 (S): H 8.921 8.921 9.219 -0.298 RESID 98 (R): HA 5.394 5.394 4.794 0.600 RESID 98 (R): C 175.850 175.850 175.369 0.481 RESID 98 (R): CA 54.176 54.176 54.266 -0.090 RESID 98 (R): CB 33.127 33.127 33.077 0.050 RESID 99 (L): HA 4.330 4.330 4.675 -0.345 RESID 99 (L): CA 53.806 53.806 52.816 0.990 RESID 99 (L): CB 40.903 40.903 42.263 -1.360 RESID 100 (P): HA 4.676 4.676 4.404 0.272 RESID 100 (P): C 175.744 175.744 176.911 -1.167 RESID 100 (P): CA 62.289 62.289 63.340 -1.050 RESID 100 (P): CB 32.786 32.786 32.687 0.099 RESID 101 (S): HA 4.126 4.126 4.214 -0.088 RESID 101 (S): C 173.214 173.214 174.406 -1.192 RESID 101 (S): CA 60.265 60.265 60.735 -0.470 RESID 101 (S): CB 63.660 63.660 63.368 0.291 RESID 102 (L): N 121.389 121.389 121.331 0.058 RESID 102 (L): HA 4.532 4.532 4.514 0.018 RESID 102 (L): C 175.187 175.187 175.352 -0.165 RESID 102 (L): CA 54.686 54.686 54.524 0.162 RESID 102 (L): CB 44.380 44.380 43.460 0.920 RESID 102 (L): H 7.179 7.179 7.484 -0.305 RESID 103 (I): HA 4.443 4.443 4.419 0.024 RESID 103 (I): C 175.490 175.490 175.326 0.164 RESID 103 (I): CA 59.909 59.909 61.581 -1.671 RESID 103 (I): CB 39.678 39.678 39.376 0.302 RESID 104 (S): N 120.807 120.807 122.229 -1.422 RESID 104 (S): HA 4.581 4.581 4.742 -0.161 RESID 104 (S): C 173.234 173.234 173.343 -0.109 RESID 104 (S): CA 58.166 58.166 58.188 -0.022 RESID 104 (S): CB 64.341 64.341 63.425 0.916 RESID 104 (S): H 8.471 8.471 8.510 -0.039 RESID 105 (D): N 119.103 119.103 121.880 -2.777 RESID 105 (D): HA 4.649 4.649 4.892 -0.243 RESID 105 (D): C 174.991 174.991 174.947 0.044 RESID 105 (D): CA 53.734 53.734 53.402 0.332 RESID 105 (D): CB 42.477 42.477 44.001 -1.524 RESID 105 (D): H 8.060 8.060 7.999 0.061 RESID 106 (N): N 116.036 116.036 118.828 -2.792 RESID 106 (N): HA 4.735 4.735 4.870 -0.135 RESID 106 (N): C 174.308 174.308 174.932 -0.624 RESID 106 (N): CA 53.780 53.780 52.453 1.327 RESID 106 (N): CB 39.022 39.022 38.969 0.053 RESID 106 (N): H 8.389 8.389 8.456 -0.067 RESID 107 (W): N 119.645 119.645 120.979 -1.334 RESID 107 (W): HA 4.829 4.829 4.827 0.002 RESID 107 (W): C 174.949 174.949 175.357 -0.408 RESID 107 (W): CA 56.192 56.192 56.454 -0.262 RESID 107 (W): CB 32.213 32.213 29.633 2.580 RESID 107 (W): H 7.846 7.846 8.183 -0.337 RESID 108 (K): HA 5.462 5.462 4.755 0.707 RESID 108 (K): C 174.986 174.986 174.866 0.120 RESID 108 (K): CA 56.196 56.196 55.307 0.889 RESID 108 (K): CB 36.215 36.215 35.991 0.224 RESID 109 (F): HA 5.545 5.545 5.418 0.127 RESID 109 (F): C 172.950 172.950 172.574 0.376 RESID 109 (F): CA 56.420 56.420 56.203 0.217 RESID 109 (F): CB 41.891 41.891 41.850 0.041 RESID 110 (F): N 115.390 115.390 114.562 0.828 RESID 110 (F): HA 6.032 6.032 5.111 0.921 RESID 110 (F): C 173.892 173.892 173.557 0.335 RESID 110 (F): CA 56.232 56.232 55.403 0.829 RESID 110 (F): CB 43.366 43.366 40.883 2.483 RESID 110 (F): H 9.267 9.267 7.699 1.568 RESID 111 (C): N 116.463 116.463 117.293 -0.830 RESID 111 (C): HA 5.061 5.061 4.861 0.200 RESID 111 (C): C 171.900 171.900 173.002 -1.102 RESID 111 (C): CA 53.852 53.852 57.772 -3.920 RESID 111 (C): CB 47.830 47.830 31.228 16.602 RESID 111 (C): H 9.274 9.274 8.724 0.550 RESID 112 (V): HA 5.202 5.202 5.069 0.133 RESID 112 (V): C 175.041 175.041 174.367 0.674 RESID 112 (V): CA 60.443 60.443 60.653 -0.210 RESID 112 (V): CB 36.577 36.577 35.854 0.723 RESID 112 (V): H 9.605 9.605 8.374 1.231 RESID 113 (C): HA 5.760 5.760 5.615 0.145 RESID 113 (C): C 173.601 173.601 173.746 -0.145 RESID 113 (C): CA 52.821 52.821 57.472 -4.651 RESID 113 (C): CB 43.946 43.946 29.166 14.780 RESID 114 (S): N 117.968 117.968 118.509 -0.541 RESID 114 (S): HA 5.093 5.093 5.060 0.033 RESID 114 (S): C 172.267 172.267 172.827 -0.560 RESID 114 (S): CA 56.677 56.677 57.616 -0.939 RESID 114 (S): CB 66.795 66.795 65.764 1.031 RESID 114 (S): H 9.250 9.250 9.133 0.117 RESID 115 (K): HA 4.106 4.106 4.574 -0.468 RESID 115 (K): C 174.527 174.527 174.560 -0.033 RESID 115 (K): CA 55.922 55.922 55.317 0.605 RESID 115 (K): CB 34.009 34.009 36.440 -2.431 RESID 115 (K): H 8.705 8.705 8.538 0.167 RESID 116 (D): HA 4.191 4.191 4.437 -0.246 RESID 116 (D): C 176.002 176.002 176.507 -0.505 RESID 116 (D): CA 56.314 56.314 54.622 1.692 RESID 116 (D): CB 40.447 40.447 40.810 -0.363 RESID 117 (N): N 116.913 116.913 117.987 -1.074 RESID 117 (N): HA 4.439 4.439 4.271 0.168 RESID 117 (N): C 174.246 174.246 173.759 0.487 RESID 117 (N): CA 54.433 54.433 54.138 0.295 RESID 117 (N): CB 38.182 38.182 38.208 -0.026 RESID 117 (N): H 8.752 8.752 8.675 0.077 RESID 118 (E): N 116.615 116.615 118.105 -1.490 RESID 118 (E): HA 4.760 4.760 4.490 0.270 RESID 118 (E): C 177.397 177.397 175.674 1.723 RESID 118 (E): CA 54.309 54.309 54.792 -0.483 RESID 118 (E): CB 31.091 31.091 33.010 -1.919 RESID 118 (E): H 7.819 7.819 8.171 -0.352 RESID 119 (K): HA 4.165 4.165 4.163 0.002 RESID 119 (K): C 177.626 177.626 175.884 1.742 RESID 119 (K): CA 57.540 57.540 57.022 0.518 RESID 119 (K): CB 32.845 32.845 32.674 0.171 RESID 120 (K): HA 4.305 4.305 4.276 0.029 RESID 120 (K): C 174.312 174.312 175.617 -1.305 RESID 120 (K): CA 57.106 57.106 55.868 1.238 RESID 120 (K): CB 33.188 33.188 33.711 -0.523 RESID 121 (L): HA 4.559 4.559 4.260 0.299 RESID 121 (L): C 174.893 174.893 174.949 -0.056 RESID 121 (L): CA 52.604 52.604 53.548 -0.945 RESID 121 (L): CB 39.606 39.606 43.187 -3.581 RESID 122 (V): HA 4.361 4.361 4.641 -0.280 RESID 122 (V): C 173.909 173.909 174.367 -0.458 RESID 122 (V): CA 62.028 62.028 61.130 0.898 RESID 122 (V): CB 33.594 33.594 33.991 -0.397 RESID 123 (F): HA 5.175 5.175 5.207 -0.032 RESID 123 (F): C 173.230 173.230 173.354 -0.124 RESID 123 (F): CA 56.314 56.314 55.542 0.772 RESID 123 (F): CB 40.832 40.832 41.452 -0.620 RESID 124 (T): N 121.688 121.688 123.682 -1.994 RESID 124 (T): HA 4.885 4.885 4.652 0.233 RESID 124 (T): C 170.874 170.874 172.256 -1.382 RESID 124 (T): CA 60.087 60.087 59.819 0.268 RESID 124 (T): CB 70.942 70.942 71.027 -0.085 RESID 124 (T): H 8.493 8.493 7.988 0.505 RESID 125 (V): N 125.781 125.781 119.974 5.807 RESID 125 (V): HA 4.516 4.516 4.961 -0.445 RESID 125 (V): C 173.796 173.796 172.735 1.061 RESID 125 (V): CA 59.792 59.792 58.421 1.371 RESID 125 (V): CB 33.234 33.234 35.516 -2.282 RESID 125 (V): H 8.275 8.275 7.742 0.533 RESID 126 (E): HA 4.889 4.889 4.864 0.025 RESID 126 (E): C 173.519 173.519 174.211 -0.692 RESID 126 (E): CA 53.966 53.966 53.915 0.051 RESID 126 (E): CB 32.962 32.962 33.930 -0.968 RESID 126 (E): H 8.262 8.262 7.877 0.385 N HA C CA CB H RESID 3 (V): ----- -0.239 -0.132 1.171 0.192 ----- RESID 4 (K): 1.416 0.034 -1.122 0.715 0.110 0.115 RESID 5 (G): 0.300 ----- 1.502 0.872 ----- -0.021 RESID 6 (C): -5.921 0.350 -2.190 -2.581 22.257 -1.605 RESID 7 (D): ----- -0.219 0.107 -0.171 -0.454 ----- RESID 8 (F): ----- 0.345 -1.717 0.845 0.573 ----- RESID 9 (T): -7.911 0.141 -0.031 -0.977 0.247 0.448 RESID 10 (T): 3.094 -0.077 -2.623 -0.868 -3.903 -0.393 RESID 11 (S): -0.989 -0.415 0.358 -1.377 0.128 -0.601 RESID 12 (E): 6.042 0.070 -0.160 -0.841 0.521 0.046 RESID 13 (S): -1.644 -0.399 1.667 0.500 -1.047 -0.022 RESID 14 (T): 2.063 -0.045 -0.413 -0.309 0.477 -0.009 RESID 15 (I): 6.048 -0.219 1.851 1.956 2.480 0.212 RESID 16 (F): -2.610 -0.138 0.165 1.671 0.648 0.340 RESID 17 (S): -3.970 -0.328 -0.336 0.295 -0.001 0.010 RESID 18 (K): 2.916 0.206 -1.035 0.768 -0.605 0.715 RESID 19 (G): 3.534 ----- -0.317 -0.188 ----- 0.030 RESID 20 (Y): 1.513 -0.157 -0.925 0.458 -0.261 -1.000 RESID 21 (S): -1.380 -0.213 -0.031 0.724 0.331 0.125 RESID 22 (I): 0.342 0.223 0.285 -1.161 0.162 -0.083 RESID 23 (N): ----- 0.081 -0.917 -0.850 0.540 ----- RESID 24 (E): -0.061 0.211 -0.028 -0.872 1.088 0.197 RESID 25 (I): ----- 0.254 -0.654 -0.841 0.214 ----- RESID 26 (S): 0.374 0.437 -0.749 -2.226 0.119 -0.242 RESID 27 (N): 0.970 0.361 0.910 -0.073 0.726 0.239 RESID 28 (K): -1.158 0.299 0.026 -0.481 -0.284 0.127 RESID 29 (S): ----- 0.258 0.299 -1.394 2.189 ----- RESID 30 (S): -2.035 -0.093 -0.941 0.008 -0.849 -0.722 RESID 31 (N): -0.049 -0.138 1.156 0.025 -1.738 0.033 RESID 32 (N): 0.498 -0.106 1.355 0.075 -0.444 0.114 RESID 33 (Q): -0.059 -0.241 0.736 0.412 0.943 -0.307 RESID 34 (Q): ----- -0.245 1.133 1.677 0.072 0.423 RESID 35 (D): ----- 0.134 -0.226 0.724 0.278 -0.289 RESID 36 (I): -1.147 -0.139 -1.095 0.403 0.316 0.417 RESID 37 (V): ----- -0.261 -0.605 0.754 -1.888 ----- RESID 38 (C): ----- 0.061 -2.568 -3.021 23.706 ----- RESID 39 (T): 0.032 0.128 0.854 -1.121 0.404 -0.252 RESID 40 (V): 3.428 -0.311 -0.392 0.743 -0.198 0.986 RESID 41 (K): ----- 0.319 -0.478 -0.954 -1.494 ----- RESID 42 (A): ----- -0.315 -0.250 0.624 0.427 ----- RESID 43 (H): ----- 0.005 -2.025 -2.029 -2.354 0.087 RESID 44 (A): ----- -0.074 0.442 -0.701 -0.155 0.230 RESID 45 (N): -0.970 -0.486 -0.400 1.873 -1.486 -0.767 RESID 46 (D): 0.274 -0.213 -0.069 1.587 -0.104 -0.057 RESID 47 (L): 1.617 0.573 -1.059 -0.517 0.635 -0.398 RESID 48 (I): ----- 0.668 0.766 0.010 2.860 ----- RESID 49 (G): -8.280 ----- -2.203 2.237 ----- -0.515 RESID 50 (F): -1.852 -0.088 -0.001 -0.694 0.721 0.561 RESID 51 (K): -1.288 0.181 1.654 -0.491 0.738 0.030 RESID 52 (C): ----- -0.113 ----- -4.668 11.079 ----- RESID 53 (P): ----- -0.030 0.690 -0.690 -1.183 ----- RESID 54 (S): ----- -0.172 -0.639 0.745 -0.055 ----- RESID 55 (N): -1.925 -0.195 0.286 0.113 -1.858 0.288 RESID 56 (Y): 1.655 -0.010 0.772 -0.183 -2.133 -0.026 RESID 57 (S): 1.355 0.114 0.316 -0.003 -0.610 0.910 RESID 58 (V): 4.159 0.195 -0.328 1.151 0.588 -0.227 RESID 59 (E): ----- -0.278 ----- -0.760 0.179 ----- RESID 60 (P): ----- 0.075 0.347 -0.310 1.542 ----- RESID 61 (H): ----- -0.227 -0.349 0.360 -2.633 ----- RESID 62 (D): ----- 0.343 ----- -1.835 -1.088 ----- RESID 63 (C): 2.345 -0.457 -3.540 -0.726 13.173 -1.746 RESID 64 (F): -1.847 -0.226 0.107 -0.110 3.350 0.123 RESID 65 (V): 0.009 0.198 0.917 1.234 -0.847 1.204 RESID 66 (S): 2.082 0.416 1.171 -0.321 1.528 0.143 RESID 67 (A): -12.204 -0.360 0.826 0.545 2.857 1.004 RESID 68 (F): 0.193 -0.282 0.152 0.760 -1.263 -0.000 RESID 69 (N): -0.966 0.080 -0.570 -0.770 -0.251 -0.243 RESID 70 (L): -3.008 -0.118 0.741 0.078 -0.050 -0.410 RESID 71 (S): 0.633 0.081 -0.603 0.454 0.387 0.094 RESID 72 (G): 0.562 ----- 0.155 -0.021 ----- 0.564 RESID 73 (K): 0.903 0.007 0.099 0.114 -0.155 -0.094 RESID 74 (N): ----- 0.091 -0.312 0.288 0.417 ----- RESID 75 (E): -0.622 0.098 0.588 -0.345 -0.710 -0.097 RESID 76 (N): 2.298 -0.241 0.276 1.586 -0.743 0.088 RESID 77 (L): 0.504 -0.345 0.784 1.144 -0.300 0.356 RESID 78 (E): ----- -0.111 -0.740 0.625 0.941 ----- RESID 79 (N): -1.796 0.133 -0.858 -0.101 0.996 -0.041 RESID 80 (K): -1.900 0.192 -1.193 -0.038 1.231 0.102 RESID 81 (L): ----- -0.170 0.070 0.222 -1.116 ----- RESID 82 (K): ----- -0.077 0.054 0.393 -1.810 ----- RESID 83 (L): -4.687 -0.035 -0.222 1.181 -0.925 -0.742 RESID 84 (T): -0.753 0.117 -0.871 -0.729 -0.103 0.129 RESID 85 (N): -0.199 -0.237 -0.672 0.184 1.839 0.036 RESID 86 (I): ----- -0.254 1.212 1.321 -0.249 ----- RESID 87 (I): 3.219 -0.272 -0.046 -0.206 0.914 0.087 RESID 88 (M): ----- -0.547 -0.653 -1.421 -0.856 ----- RESID 89 (D): ----- -0.096 0.879 -0.001 -1.706 ----- RESID 90 (H): ----- 0.099 -0.561 -0.700 -1.536 ----- RESID 91 (Y): ----- 0.198 2.422 -0.153 -0.730 ----- RESID 92 (N): -0.439 0.193 0.452 -0.373 -0.035 -0.240 RESID 93 (N): 9.830 0.422 -0.375 -1.773 1.544 -0.167 RESID 94 (T): -1.584 -0.104 -0.834 1.748 0.015 0.314 RESID 95 (F): 2.492 -0.338 -0.115 0.209 0.097 0.375 RESID 96 (Y): -4.451 0.489 1.084 -0.114 1.076 0.522 RESID 97 (S): -4.916 -1.049 -2.811 2.279 0.469 -0.298 RESID 98 (R): ----- 0.600 0.481 -0.090 0.050 ----- RESID 99 (L): ----- -0.345 ----- 0.990 -1.360 ----- RESID 100 (P): ----- 0.272 -1.167 -1.050 0.099 ----- RESID 101 (S): ----- -0.088 -1.192 -0.470 0.291 ----- RESID 102 (L): 0.058 0.018 -0.165 0.162 0.920 -0.305 RESID 103 (I): ----- 0.024 0.164 -1.671 0.302 ----- RESID 104 (S): -1.422 -0.161 -0.109 -0.022 0.916 -0.039 RESID 105 (D): -2.777 -0.243 0.044 0.332 -1.524 0.061 RESID 106 (N): -2.792 -0.135 -0.624 1.327 0.053 -0.067 RESID 107 (W): -1.334 0.002 -0.408 -0.262 2.580 -0.337 RESID 108 (K): ----- 0.707 0.120 0.889 0.224 ----- RESID 109 (F): ----- 0.127 0.376 0.217 0.041 ----- RESID 110 (F): 0.828 0.921 0.335 0.829 2.483 1.568 RESID 111 (C): -0.830 0.200 -1.102 -3.920 16.602 0.550 RESID 112 (V): ----- 0.133 0.674 -0.210 0.723 1.231 RESID 113 (C): ----- 0.145 -0.145 -4.651 14.780 ----- RESID 114 (S): -0.541 0.033 -0.560 -0.939 1.031 0.117 RESID 115 (K): ----- -0.468 -0.033 0.605 -2.431 0.167 RESID 116 (D): ----- -0.246 -0.505 1.692 -0.363 ----- RESID 117 (N): -1.074 0.168 0.487 0.295 -0.026 0.077 RESID 118 (E): -1.490 0.270 1.723 -0.483 -1.919 -0.352 RESID 119 (K): ----- 0.002 1.742 0.518 0.171 ----- RESID 120 (K): ----- 0.029 -1.305 1.238 -0.523 ----- RESID 121 (L): ----- 0.299 -0.056 -0.945 -3.581 ----- RESID 122 (V): ----- -0.280 -0.458 0.898 -0.397 ----- RESID 123 (F): ----- -0.032 -0.124 0.772 -0.620 ----- RESID 124 (T): -1.994 0.233 -1.382 0.268 -0.085 0.505 RESID 125 (V): 5.807 -0.445 1.061 1.371 -2.282 0.533 RESID 126 (E): ----- 0.025 -0.692 0.051 -0.968 0.385 DATA CS_STAT_INFO N RMS: 3.228 ppm Count: 76 Average Difference: 0.309 +/- 3.235 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 129 Average Difference: -0.002 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 121 Average Difference: 0.116 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 125 Average Difference: 0.042 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 4.096 ppm Count: 121 Average Difference: -0.758 +/- 4.042 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 83 Average Difference: -0.052 +/- 0.521 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.282 -0.113 RESID 2 (K): C 176.160 176.160 176.206 -0.046 RESID 2 (K): CA 55.965 55.965 55.890 0.075 RESID 2 (K): CB 33.265 33.265 33.316 -0.051 RESID 3 (V): HA 3.913 3.913 4.155 -0.242 RESID 3 (V): C 175.820 175.820 175.898 -0.078 RESID 3 (V): CA 62.488 62.488 61.711 0.777 RESID 3 (V): CB 32.780 32.780 32.536 0.244 RESID 4 (K): N 129.029 129.029 126.730 2.299 RESID 4 (K): HA 4.507 4.507 4.600 -0.093 RESID 4 (K): C 174.923 174.923 176.762 -1.839 RESID 4 (K): CA 57.303 57.303 56.013 1.290 RESID 4 (K): CB 32.251 32.251 32.043 0.208 RESID 4 (K): H 8.507 8.507 8.288 0.219 RESID 5 (G): N 110.242 110.242 109.734 0.508 RESID 5 (G): C 173.333 173.333 171.652 1.681 RESID 5 (G): CA 46.264 46.264 45.459 0.805 RESID 5 (G): H 8.138 8.138 8.271 -0.133 RESID 6 (C): N 114.306 114.306 120.132 -5.826 RESID 6 (C): HA 5.251 5.251 5.070 0.181 RESID 6 (C): C 170.891 170.891 173.064 -2.173 RESID 6 (C): CA 54.850 54.850 57.284 -2.434 RESID 6 (C): CB 51.150 51.150 29.059 22.091 RESID 6 (C): H 6.750 6.750 8.226 -1.476 RESID 7 (D): HA 4.748 4.748 5.059 -0.311 RESID 7 (D): C 175.607 175.607 175.554 0.053 RESID 7 (D): CA 52.238 52.238 52.338 -0.100 RESID 7 (D): CB 41.617 41.617 42.031 -0.414 RESID 8 (F): HA 4.877 4.877 4.455 0.422 RESID 8 (F): C 173.972 173.972 176.005 -2.033 RESID 8 (F): CA 59.455 59.455 58.968 0.487 RESID 8 (F): CB 39.219 39.219 39.057 0.162 RESID 9 (T): N 105.421 105.421 113.174 -7.753 RESID 9 (T): HA 4.611 4.611 4.461 0.150 RESID 9 (T): C 174.505 174.505 174.281 0.224 RESID 9 (T): CA 61.988 61.988 63.065 -1.077 RESID 9 (T): CB 70.385 70.385 69.914 0.471 RESID 9 (T): H 8.996 8.996 8.610 0.386 RESID 10 (T): N 118.757 118.757 115.724 3.033 RESID 10 (T): HA 4.526 4.526 4.662 -0.136 RESID 10 (T): C 171.202 171.202 173.888 -2.686 RESID 10 (T): CA 60.774 60.774 61.692 -0.918 RESID 10 (T): CB 68.040 68.040 71.746 -3.706 RESID 10 (T): H 7.199 7.199 7.479 -0.280 RESID 11 (S): N 117.117 117.117 118.479 -1.362 RESID 11 (S): HA 3.907 3.907 4.245 -0.338 RESID 11 (S): C 174.988 174.988 174.874 0.114 RESID 11 (S): CA 59.563 59.563 60.445 -0.882 RESID 11 (S): CB 63.599 63.599 63.670 -0.071 RESID 11 (S): H 7.997 7.997 8.743 -0.746 RESID 12 (E): N 125.013 125.013 120.023 4.990 RESID 12 (E): HA 4.565 4.565 4.523 0.042 RESID 12 (E): C 175.108 175.108 175.415 -0.307 RESID 12 (E): CA 54.259 54.259 55.125 -0.866 RESID 12 (E): CB 28.928 28.928 29.006 -0.078 RESID 12 (E): H 8.375 8.375 8.252 0.123 RESID 13 (S): N 114.959 114.959 116.329 -1.370 RESID 13 (S): HA 4.130 4.130 4.507 -0.377 RESID 13 (S): C 176.833 176.833 175.132 1.701 RESID 13 (S): CA 58.707 58.707 58.913 -0.206 RESID 13 (S): CB 63.598 63.598 64.215 -0.617 RESID 13 (S): H 7.879 7.879 8.165 -0.286 RESID 14 (T): N 117.688 117.688 115.183 2.505 RESID 14 (T): HA 4.348 4.348 4.472 -0.124 RESID 14 (T): C 174.550 174.550 175.329 -0.779 RESID 14 (T): CA 62.435 62.435 62.809 -0.374 RESID 14 (T): CB 69.114 69.114 68.834 0.280 RESID 14 (T): H 8.978 8.978 8.758 0.220 RESID 15 (I): N 118.851 118.851 114.178 4.673 RESID 15 (I): HA 4.038 4.038 4.299 -0.261 RESID 15 (I): C 175.389 175.389 173.741 1.648 RESID 15 (I): CA 62.700 62.700 60.888 1.812 RESID 15 (I): CB 41.447 41.447 39.350 2.097 RESID 15 (I): H 7.947 7.947 7.815 0.132 RESID 16 (F): N 116.409 116.409 119.121 -2.712 RESID 16 (F): HA 5.518 5.518 5.625 -0.107 RESID 16 (F): C 176.700 176.700 176.290 0.410 RESID 16 (F): CA 57.462 57.462 56.130 1.332 RESID 16 (F): CB 42.712 42.712 42.053 0.659 RESID 16 (F): H 7.792 7.792 7.617 0.175 RESID 17 (S): N 114.126 114.126 116.345 -2.219 RESID 17 (S): HA 3.984 3.984 4.389 -0.405 RESID 17 (S): C 174.203 174.203 175.133 -0.930 RESID 17 (S): CA 61.176 61.176 60.195 0.981 RESID 17 (S): CB 63.438 63.438 63.822 -0.384 RESID 17 (S): H 8.666 8.666 8.590 0.076 RESID 18 (K): N 122.828 122.828 122.541 0.287 RESID 18 (K): HA 4.758 4.758 4.598 0.160 RESID 18 (K): C 174.029 174.029 175.260 -1.231 RESID 18 (K): CA 55.661 55.661 54.929 0.732 RESID 18 (K): CB 35.049 35.049 34.442 0.607 RESID 18 (K): H 8.031 8.031 7.377 0.654 RESID 19 (G): N 112.051 112.051 109.380 2.671 RESID 19 (G): C 172.307 172.307 172.798 -0.491 RESID 19 (G): CA 44.946 44.946 44.482 0.464 RESID 19 (G): H 8.092 8.092 8.218 -0.126 RESID 20 (Y): N 120.060 120.060 120.762 -0.702 RESID 20 (Y): HA 4.570 4.570 4.633 -0.063 RESID 20 (Y): C 173.557 173.557 174.495 -0.938 RESID 20 (Y): CA 57.512 57.512 56.946 0.566 RESID 20 (Y): CB 43.091 43.091 41.550 1.541 RESID 20 (Y): H 7.968 7.968 8.372 -0.404 RESID 21 (S): N 115.201 115.201 116.057 -0.856 RESID 21 (S): HA 4.562 4.562 4.694 -0.132 RESID 21 (S): C 176.172 176.172 176.316 -0.144 RESID 21 (S): CA 56.537 56.537 56.208 0.329 RESID 21 (S): CB 65.257 65.257 64.919 0.338 RESID 21 (S): H 8.761 8.761 8.471 0.290 RESID 22 (I): N 122.867 122.867 120.936 1.931 RESID 22 (I): HA 4.159 4.159 3.766 0.393 RESID 22 (I): C 177.561 177.561 177.028 0.533 RESID 22 (I): CA 62.713 62.713 64.121 -1.408 RESID 22 (I): CB 37.855 37.855 37.652 0.203 RESID 22 (I): H 8.646 8.646 8.765 -0.119 RESID 23 (N): HA 4.545 4.545 4.462 0.083 RESID 23 (N): C 176.647 176.647 177.564 -0.917 RESID 23 (N): CA 55.506 55.506 55.784 -0.278 RESID 23 (N): CB 38.453 38.453 37.960 0.493 RESID 24 (E): N 118.601 118.601 119.078 -0.477 RESID 24 (E): HA 4.286 4.286 4.091 0.195 RESID 24 (E): C 177.998 177.998 179.643 -1.645 RESID 24 (E): CA 58.306 58.306 59.283 -0.977 RESID 24 (E): CB 30.658 30.658 29.209 1.449 RESID 24 (E): H 7.837 7.837 7.697 0.140 RESID 25 (I): HA 4.173 4.173 3.936 0.237 RESID 25 (I): C 176.641 176.641 176.425 0.216 RESID 25 (I): CA 62.612 62.612 64.338 -1.726 RESID 25 (I): CB 38.360 38.360 37.777 0.583 RESID 26 (S): N 116.293 116.293 113.261 3.032 RESID 26 (S): HA 4.663 4.663 4.311 0.352 RESID 26 (S): C 174.462 174.462 176.155 -1.693 RESID 26 (S): CA 58.392 58.392 59.392 -1.000 RESID 26 (S): CB 64.380 64.380 63.249 1.131 RESID 26 (S): H 7.813 7.813 7.344 0.469 RESID 27 (N): N 121.919 121.919 122.704 -0.785 RESID 27 (N): HA 4.721 4.721 4.627 0.094 RESID 27 (N): C 175.869 175.869 175.402 0.467 RESID 27 (N): CA 54.010 54.010 52.362 1.648 RESID 27 (N): CB 38.640 38.640 37.388 1.252 RESID 27 (N): H 8.521 8.521 8.137 0.384 RESID 28 (K): N 121.697 121.697 119.972 1.725 RESID 28 (K): HA 4.360 4.360 4.341 0.019 RESID 28 (K): C 176.952 176.952 176.260 0.692 RESID 28 (K): CA 56.967 56.967 56.537 0.430 RESID 28 (K): CB 32.730 32.730 30.585 2.145 RESID 28 (K): H 8.367 8.367 8.617 -0.250 RESID 29 (S): HA 4.498 4.498 4.407 0.091 RESID 29 (S): C 174.741 174.741 175.257 -0.516 RESID 29 (S): CA 58.557 58.557 60.200 -1.643 RESID 29 (S): CB 63.945 63.945 63.748 0.196 RESID 30 (S): N 116.470 116.470 117.527 -1.057 RESID 30 (S): HA 4.429 4.429 4.373 0.056 RESID 30 (S): C 174.467 174.467 174.810 -0.343 RESID 30 (S): CA 58.616 58.616 58.948 -0.332 RESID 30 (S): CB 63.834 63.834 63.707 0.127 RESID 30 (S): H 8.140 8.140 8.392 -0.252 RESID 31 (N): N 119.457 119.457 118.564 0.893 RESID 31 (N): HA 4.697 4.697 4.501 0.196 RESID 31 (N): C 174.930 174.930 175.227 -0.297 RESID 31 (N): CA 53.583 53.583 55.011 -1.428 RESID 31 (N): CB 38.733 38.733 38.263 0.470 RESID 31 (N): H 8.354 8.354 8.541 -0.187 RESID 32 (N): N 118.038 118.038 118.995 -0.957 RESID 32 (N): HA 4.698 4.698 4.525 0.173 RESID 32 (N): C 174.979 174.979 175.615 -0.636 RESID 32 (N): CA 53.580 53.580 53.425 0.155 RESID 32 (N): CB 38.810 38.810 36.272 2.538 RESID 32 (N): H 8.218 8.218 8.573 -0.355 RESID 33 (Q): N 119.603 119.603 122.025 -2.422 RESID 33 (Q): HA 4.353 4.353 4.112 0.241 RESID 33 (Q): C 175.735 175.735 177.442 -1.707 RESID 33 (Q): CA 55.883 55.883 57.041 -1.158 RESID 33 (Q): CB 29.131 29.131 28.241 0.890 RESID 33 (Q): H 8.337 8.337 8.546 -0.209 RESID 34 (Q): HA 4.278 4.278 4.204 0.074 RESID 34 (Q): C 175.170 175.170 174.412 0.758 RESID 34 (Q): CA 56.102 56.102 56.010 0.092 RESID 34 (Q): CB 29.870 29.870 27.582 2.288 RESID 34 (Q): H 8.087 8.087 8.508 -0.421 RESID 35 (D): HA 4.720 4.720 4.892 -0.172 RESID 35 (D): C 175.810 175.810 174.771 1.039 RESID 35 (D): CA 54.292 54.292 53.137 1.155 RESID 35 (D): CB 41.462 41.462 41.966 -0.504 RESID 35 (D): H 8.033 8.033 7.373 0.660 RESID 36 (I): N 122.378 122.378 125.639 -3.261 RESID 36 (I): HA 4.064 4.064 4.330 -0.266 RESID 36 (I): C 173.823 173.823 174.384 -0.561 RESID 36 (I): CA 60.506 60.506 59.008 1.498 RESID 36 (I): CB 37.712 37.712 38.938 -1.226 RESID 36 (I): H 8.421 8.421 8.245 0.176 RESID 37 (V): HA 4.507 4.507 4.806 -0.299 RESID 37 (V): C 174.956 174.956 175.542 -0.586 RESID 37 (V): CA 61.535 61.535 60.761 0.773 RESID 37 (V): CB 32.932 32.932 34.812 -1.880 RESID 38 (C): HA 4.781 4.781 4.833 -0.052 RESID 38 (C): C 172.106 172.106 174.591 -2.485 RESID 38 (C): CA 55.218 55.218 57.889 -2.671 RESID 38 (C): CB 49.957 49.957 26.227 23.730 RESID 39 (T): N 123.385 123.385 122.784 0.601 RESID 39 (T): HA 4.998 4.998 5.017 -0.019 RESID 39 (T): C 174.687 174.687 174.037 0.650 RESID 39 (T): CA 61.514 61.514 62.312 -0.798 RESID 39 (T): CB 69.880 69.880 69.528 0.353 RESID 39 (T): H 8.229 8.229 8.514 -0.285 RESID 40 (V): N 125.782 125.782 122.479 3.303 RESID 40 (V): HA 4.280 4.280 4.588 -0.308 RESID 40 (V): C 173.622 173.622 174.133 -0.511 RESID 40 (V): CA 60.407 60.407 59.758 0.649 RESID 40 (V): CB 34.800 34.800 35.312 -0.512 RESID 40 (V): H 8.892 8.892 8.086 0.806 RESID 41 (K): HA 4.905 4.905 4.727 0.178 RESID 41 (K): C 175.624 175.624 176.062 -0.438 RESID 41 (K): CA 54.247 54.247 55.050 -0.803 RESID 41 (K): CB 31.902 31.902 33.642 -1.740 RESID 42 (A): HA 4.307 4.307 4.620 -0.312 RESID 42 (A): C 175.028 175.028 175.488 -0.460 RESID 42 (A): CA 51.544 51.544 51.181 0.363 RESID 42 (A): CB 22.233 22.233 21.422 0.812 RESID 43 (H): HA 4.779 4.779 4.792 -0.013 RESID 43 (H): C 172.767 172.767 175.216 -2.449 RESID 43 (H): CA 53.601 53.601 55.419 -1.818 RESID 43 (H): CB 31.299 31.299 33.520 -2.221 RESID 43 (H): H 8.722 8.722 8.549 0.173 RESID 44 (A): HA 4.040 4.040 4.174 -0.134 RESID 44 (A): C 178.087 178.087 177.897 0.190 RESID 44 (A): CA 53.862 53.862 54.310 -0.449 RESID 44 (A): CB 19.024 19.024 18.924 0.100 RESID 44 (A): H 8.468 8.468 8.149 0.319 RESID 45 (N): N 113.483 113.483 113.755 -0.272 RESID 45 (N): HA 4.342 4.342 4.818 -0.476 RESID 45 (N): C 174.441 174.441 174.465 -0.024 RESID 45 (N): CA 55.328 55.328 53.212 2.115 RESID 45 (N): CB 38.679 38.679 39.496 -0.817 RESID 45 (N): H 7.356 7.356 8.680 -1.324 RESID 46 (D): N 120.941 120.941 120.348 0.593 RESID 46 (D): HA 4.591 4.591 4.747 -0.156 RESID 46 (D): C 175.724 175.724 175.986 -0.262 RESID 46 (D): CA 56.169 56.169 54.648 1.521 RESID 46 (D): CB 41.519 41.519 41.244 0.275 RESID 46 (D): H 7.959 7.959 8.274 -0.315 RESID 47 (L): N 123.735 123.735 121.641 2.094 RESID 47 (L): HA 4.976 4.976 4.414 0.562 RESID 47 (L): C 175.735 175.735 176.854 -1.119 RESID 47 (L): CA 54.691 54.691 54.861 -0.170 RESID 47 (L): CB 43.566 43.566 42.684 0.882 RESID 47 (L): H 8.156 8.156 8.531 -0.375 RESID 48 (I): HA 6.271 6.271 5.620 0.651 RESID 48 (I): C 175.979 175.979 175.517 0.462 RESID 48 (I): CA 58.953 58.953 59.060 -0.107 RESID 48 (I): CB 44.138 44.138 41.210 2.928 RESID 49 (G): N 102.726 102.726 111.005 -8.279 RESID 49 (G): C 169.506 169.506 171.779 -2.273 RESID 49 (G): CA 48.190 48.190 45.951 2.239 RESID 49 (G): H 7.900 7.900 8.505 -0.605 RESID 50 (F): N 111.884 111.884 113.457 -1.573 RESID 50 (F): HA 3.913 3.913 3.751 0.162 RESID 50 (F): C 171.823 171.823 171.842 -0.019 RESID 50 (F): CA 55.727 55.727 56.683 -0.956 RESID 50 (F): CB 41.029 41.029 40.069 0.960 RESID 50 (F): H 8.248 8.248 7.785 0.463 RESID 51 (K): N 117.924 117.924 119.316 -1.392 RESID 51 (K): HA 5.384 5.384 5.217 0.167 RESID 51 (K): C 176.140 176.140 174.487 1.653 RESID 51 (K): CA 54.421 54.421 55.011 -0.590 RESID 51 (K): CB 37.920 37.920 37.210 0.710 RESID 51 (K): H 7.857 7.857 7.876 -0.019 RESID 52 (C): HA 5.021 5.021 5.106 -0.085 RESID 52 (C): CA 52.191 52.191 56.821 -4.630 RESID 52 (C): CB 41.187 41.187 30.211 10.976 RESID 53 (P): HA 4.377 4.377 4.407 -0.030 RESID 53 (P): C 177.624 177.624 177.367 0.257 RESID 53 (P): CA 62.570 62.570 62.913 -0.343 RESID 53 (P): CB 31.256 31.256 32.409 -1.153 RESID 54 (S): HA 4.106 4.106 4.249 -0.143 RESID 54 (S): C 174.271 174.271 174.842 -0.571 RESID 54 (S): CA 61.221 61.221 60.105 1.116 RESID 54 (S): CB 63.243 63.243 62.946 0.298 RESID 55 (N): N 115.116 115.116 116.902 -1.786 RESID 55 (N): HA 4.673 4.673 4.753 -0.080 RESID 55 (N): C 174.556 174.556 174.725 -0.169 RESID 55 (N): CA 53.864 53.864 53.473 0.391 RESID 55 (N): CB 36.924 36.924 38.729 -1.805 RESID 55 (N): H 8.712 8.712 8.386 0.326 RESID 56 (Y): N 120.489 120.489 119.587 0.902 RESID 56 (Y): HA 4.692 4.692 4.658 0.034 RESID 56 (Y): C 176.019 176.019 174.940 1.079 RESID 56 (Y): CA 57.469 57.469 57.624 -0.155 RESID 56 (Y): CB 38.698 38.698 41.387 -2.689 RESID 56 (Y): H 7.637 7.637 7.764 -0.127 RESID 57 (S): N 117.381 117.381 115.709 1.672 RESID 57 (S): HA 4.915 4.915 4.819 0.096 RESID 57 (S): C 173.649 173.649 173.808 -0.159 RESID 57 (S): CA 57.586 57.586 57.060 0.525 RESID 57 (S): CB 64.766 64.766 64.368 0.398 RESID 57 (S): H 9.323 9.323 8.412 0.911 RESID 58 (V): N 125.696 125.696 122.792 2.904 RESID 58 (V): HA 4.812 4.812 4.565 0.247 RESID 58 (V): C 174.911 174.911 175.149 -0.238 RESID 58 (V): CA 61.889 61.889 61.364 0.525 RESID 58 (V): CB 33.185 33.185 32.909 0.276 RESID 58 (V): H 8.474 8.474 8.731 -0.257 RESID 59 (E): HA 4.660 4.660 4.952 -0.292 RESID 59 (E): CA 52.599 52.599 52.703 -0.104 RESID 59 (E): CB 32.910 32.910 33.192 -0.282 RESID 60 (P): HA 4.700 4.700 4.689 0.011 RESID 60 (P): C 176.708 176.708 176.589 0.119 RESID 60 (P): CA 62.731 62.731 63.031 -0.300 RESID 60 (P): CB 34.006 34.006 32.242 1.764 RESID 61 (H): HA 4.363 4.363 4.554 -0.191 RESID 61 (H): C 174.320 174.320 174.730 -0.410 RESID 61 (H): CA 58.473 58.473 58.174 0.299 RESID 61 (H): CB 28.515 28.515 30.866 -2.351 RESID 62 (D): HA 5.043 5.043 4.709 0.334 RESID 62 (D): CA 51.338 51.338 53.252 -1.914 RESID 62 (D): CB 38.510 38.510 39.441 -0.931 RESID 63 (C): N 120.346 120.346 118.002 2.344 RESID 63 (C): HA 4.223 4.223 4.654 -0.431 RESID 63 (C): C 171.976 171.976 175.479 -3.503 RESID 63 (C): CA 59.504 59.504 60.292 -0.788 RESID 63 (C): CB 41.081 41.081 27.820 13.261 RESID 63 (C): H 6.446 6.446 8.219 -1.773 RESID 64 (F): N 116.155 116.155 118.054 -1.899 RESID 64 (F): HA 4.220 4.220 4.458 -0.238 RESID 64 (F): C 177.110 177.110 176.934 0.176 RESID 64 (F): CA 59.591 59.591 59.713 -0.122 RESID 64 (F): CB 41.149 41.149 37.757 3.392 RESID 64 (F): H 7.697 7.697 7.465 0.232 RESID 65 (V): N 119.794 119.794 121.035 -1.241 RESID 65 (V): HA 3.965 3.965 3.722 0.243 RESID 65 (V): C 176.948 176.948 175.797 1.151 RESID 65 (V): CA 66.963 66.963 66.249 0.714 RESID 65 (V): CB 31.084 31.084 31.814 -0.730 RESID 65 (V): H 8.449 8.449 7.287 1.162 RESID 66 (S): N 113.648 113.648 110.489 3.159 RESID 66 (S): HA 5.041 5.041 4.598 0.443 RESID 66 (S): C 173.905 173.905 172.550 1.355 RESID 66 (S): CA 56.701 56.701 57.190 -0.489 RESID 66 (S): CB 65.738 65.738 64.145 1.593 RESID 66 (S): H 7.706 7.706 7.646 0.060 RESID 67 (A): N 115.370 115.370 126.861 -11.491 RESID 67 (A): HA 4.044 4.044 4.242 -0.198 RESID 67 (A): C 175.316 175.316 174.513 0.803 RESID 67 (A): CA 52.122 52.122 51.618 0.504 RESID 67 (A): CB 23.827 23.827 20.606 3.221 RESID 67 (A): H 9.280 9.280 7.567 1.713 RESID 68 (F): N 116.820 116.820 117.324 -0.504 RESID 68 (F): HA 4.999 4.999 5.183 -0.184 RESID 68 (F): C 176.533 176.533 176.511 0.022 RESID 68 (F): CA 57.538 57.538 56.873 0.664 RESID 68 (F): CB 38.964 38.964 39.548 -0.584 RESID 68 (F): H 8.520 8.520 8.429 0.091 RESID 69 (N): N 118.203 118.203 121.079 -2.876 RESID 69 (N): HA 5.042 5.042 5.095 -0.053 RESID 69 (N): C 176.820 176.820 177.432 -0.612 RESID 69 (N): CA 51.036 51.036 52.375 -1.339 RESID 69 (N): CB 39.494 39.494 39.413 0.081 RESID 69 (N): H 8.498 8.498 8.933 -0.435 RESID 70 (L): N 118.189 118.189 121.043 -2.854 RESID 70 (L): HA 4.279 4.279 4.392 -0.113 RESID 70 (L): C 178.484 178.484 177.905 0.579 RESID 70 (L): CA 57.764 57.764 57.904 -0.140 RESID 70 (L): CB 41.638 41.638 41.872 -0.234 RESID 70 (L): H 8.514 8.514 8.948 -0.434 RESID 71 (S): N 113.939 113.939 113.217 0.722 RESID 71 (S): HA 4.572 4.572 4.494 0.078 RESID 71 (S): C 174.682 174.682 175.069 -0.387 RESID 71 (S): CA 58.758 58.758 58.608 0.150 RESID 71 (S): CB 63.762 63.762 63.362 0.400 RESID 71 (S): H 8.049 8.049 7.947 0.102 RESID 72 (G): N 109.936 109.936 108.531 1.405 RESID 72 (G): C 173.549 173.549 173.479 0.070 RESID 72 (G): CA 45.638 45.638 45.486 0.152 RESID 72 (G): H 8.641 8.641 7.957 0.684 RESID 73 (K): N 119.884 119.884 119.066 0.818 RESID 73 (K): HA 4.553 4.553 4.498 0.055 RESID 73 (K): C 175.750 175.750 175.526 0.224 RESID 73 (K): CA 54.658 54.658 54.387 0.271 RESID 73 (K): CB 33.741 33.741 33.435 0.306 RESID 73 (K): H 7.738 7.738 7.861 -0.123 RESID 74 (N): HA 4.520 4.520 4.964 -0.444 RESID 74 (N): C 174.680 174.680 174.869 -0.189 RESID 74 (N): CA 54.232 54.232 52.856 1.376 RESID 74 (N): CB 39.327 39.327 38.522 0.805 RESID 75 (E): N 124.834 124.834 125.776 -0.942 RESID 75 (E): HA 4.598 4.598 4.416 0.182 RESID 75 (E): C 174.547 174.547 175.567 -1.020 RESID 75 (E): CA 54.887 54.887 55.223 -0.336 RESID 75 (E): CB 32.908 32.908 34.138 -1.230 RESID 75 (E): H 8.835 8.835 8.160 0.675 RESID 76 (N): N 121.549 121.549 120.897 0.652 RESID 76 (N): HA 4.675 4.675 4.843 -0.168 RESID 76 (N): C 175.670 175.670 176.077 -0.407 RESID 76 (N): CA 54.120 54.120 53.707 0.413 RESID 76 (N): CB 39.042 39.042 38.846 0.196 RESID 76 (N): H 8.580 8.580 8.708 -0.128 RESID 77 (L): N 125.808 125.808 122.812 2.996 RESID 77 (L): HA 4.107 4.107 4.539 -0.432 RESID 77 (L): C 178.104 178.104 177.145 0.959 RESID 77 (L): CA 55.991 55.991 54.016 1.975 RESID 77 (L): CB 42.384 42.384 42.207 0.177 RESID 77 (L): H 8.610 8.610 8.478 0.132 RESID 78 (E): HA 4.016 4.016 4.239 -0.223 RESID 78 (E): C 176.833 176.833 177.276 -0.443 RESID 78 (E): CA 59.650 59.650 58.519 1.131 RESID 78 (E): CB 29.684 29.684 28.461 1.223 RESID 79 (N): N 114.719 114.719 116.935 -2.216 RESID 79 (N): HA 4.564 4.564 4.493 0.071 RESID 79 (N): C 175.510 175.510 176.185 -0.675 RESID 79 (N): CA 54.392 54.392 54.805 -0.413 RESID 79 (N): CB 38.718 38.718 38.137 0.581 RESID 79 (N): H 8.257 8.257 8.441 -0.184 RESID 80 (K): N 118.906 118.906 119.753 -0.847 RESID 80 (K): HA 4.293 4.293 4.133 0.160 RESID 80 (K): C 175.748 175.748 177.002 -1.254 RESID 80 (K): CA 57.765 57.765 57.397 0.368 RESID 80 (K): CB 34.345 34.345 33.120 1.225 RESID 80 (K): H 7.818 7.818 8.029 -0.211 RESID 81 (L): HA 4.150 4.150 4.349 -0.199 RESID 81 (L): C 174.688 174.688 174.676 0.012 RESID 81 (L): CA 54.522 54.522 54.322 0.200 RESID 81 (L): CB 43.063 43.063 43.849 -0.786 RESID 82 (K): HA 4.169 4.169 4.357 -0.188 RESID 82 (K): C 175.701 175.701 175.794 -0.093 RESID 82 (K): CA 56.168 56.168 56.282 -0.114 RESID 82 (K): CB 30.017 30.017 31.818 -1.801 RESID 83 (L): N 120.762 120.762 124.495 -3.733 RESID 83 (L): HA 4.420 4.420 4.419 0.001 RESID 83 (L): C 177.184 177.184 177.609 -0.425 RESID 83 (L): CA 55.219 55.219 54.321 0.898 RESID 83 (L): CB 42.311 42.311 43.136 -0.825 RESID 83 (L): H 7.485 7.485 8.048 -0.563 RESID 84 (T): N 110.955 110.955 112.890 -1.935 RESID 84 (T): HA 4.712 4.712 4.485 0.227 RESID 84 (T): C 173.001 173.001 173.730 -0.729 RESID 84 (T): CA 59.883 59.883 60.477 -0.594 RESID 84 (T): CB 71.825 71.825 72.228 -0.403 RESID 84 (T): H 8.519 8.519 8.311 0.208 RESID 85 (N): N 117.589 117.589 117.540 0.049 RESID 85 (N): HA 4.146 4.146 4.354 -0.208 RESID 85 (N): C 173.572 173.572 173.997 -0.425 RESID 85 (N): CA 54.319 54.319 53.995 0.324 RESID 85 (N): CB 38.908 38.908 36.979 1.929 RESID 85 (N): H 8.850 8.850 8.819 0.031 RESID 86 (I): HA 4.292 4.292 4.415 -0.123 RESID 86 (I): C 177.346 177.346 176.005 1.341 RESID 86 (I): CA 62.807 62.807 61.558 1.249 RESID 86 (I): CB 38.699 38.699 38.831 -0.132 RESID 87 (I): N 131.807 131.807 128.892 2.915 RESID 87 (I): HA 4.255 4.255 4.519 -0.264 RESID 87 (I): C 174.493 174.493 174.350 0.143 RESID 87 (I): CA 60.152 60.152 60.034 0.118 RESID 87 (I): CB 41.110 41.110 39.701 1.409 RESID 87 (I): H 9.166 9.166 8.870 0.296 RESID 88 (M): HA 4.017 4.017 4.507 -0.490 RESID 88 (M): C 173.613 173.613 174.394 -0.781 RESID 88 (M): CA 53.287 53.287 54.797 -1.510 RESID 88 (M): CB 33.478 33.478 34.601 -1.123 RESID 89 (D): HA 4.697 4.697 4.852 -0.155 RESID 89 (D): C 176.750 176.750 175.984 0.766 RESID 89 (D): CA 52.101 52.101 52.806 -0.705 RESID 89 (D): CB 40.191 40.191 41.202 -1.011 RESID 90 (H): HA 4.441 4.441 4.331 0.110 RESID 90 (H): C 175.625 175.625 175.721 -0.096 RESID 90 (H): CA 58.254 58.254 58.968 -0.714 RESID 90 (H): CB 28.579 28.579 29.961 -1.382 RESID 91 (Y): HA 4.440 4.440 4.243 0.197 RESID 91 (Y): C 177.915 177.915 175.833 2.082 RESID 91 (Y): CA 60.760 60.760 61.153 -0.393 RESID 91 (Y): CB 38.067 38.067 38.607 -0.540 RESID 92 (N): N 113.661 113.661 113.595 0.066 RESID 92 (N): HA 4.773 4.773 4.530 0.243 RESID 92 (N): C 174.762 174.762 174.658 0.104 RESID 92 (N): CA 52.615 52.615 52.831 -0.216 RESID 92 (N): CB 39.282 39.282 38.290 0.992 RESID 92 (N): H 7.713 7.713 8.425 -0.712 RESID 93 (N): N 125.176 125.176 113.780 11.396 RESID 93 (N): HA 4.709 4.709 4.340 0.369 RESID 93 (N): C 172.729 172.729 173.213 -0.484 RESID 93 (N): CA 52.735 52.735 54.479 -1.744 RESID 93 (N): CB 37.961 37.961 36.873 1.088 RESID 93 (N): H 7.804 7.804 7.814 -0.010 RESID 94 (T): N 109.900 109.900 112.130 -2.230 RESID 94 (T): HA 4.852 4.852 4.953 -0.101 RESID 94 (T): C 170.824 170.824 171.766 -0.942 RESID 94 (T): CA 61.817 61.817 60.483 1.334 RESID 94 (T): CB 71.074 71.074 71.055 0.019 RESID 94 (T): H 7.654 7.654 7.323 0.331 RESID 95 (F): N 126.721 126.721 124.956 1.765 RESID 95 (F): HA 5.108 5.108 5.176 -0.068 RESID 95 (F): C 174.143 174.143 174.129 0.014 RESID 95 (F): CA 55.569 55.569 55.722 -0.153 RESID 95 (F): CB 42.793 42.793 42.614 0.179 RESID 95 (F): H 8.166 8.166 7.600 0.566 RESID 96 (Y): N 115.709 115.709 120.141 -4.432 RESID 96 (Y): HA 6.067 6.067 5.650 0.417 RESID 96 (Y): C 175.734 175.734 174.706 1.028 RESID 96 (Y): CA 56.432 56.432 56.631 -0.199 RESID 96 (Y): CB 44.167 44.167 42.921 1.246 RESID 96 (Y): H 9.149 9.149 8.796 0.353 RESID 97 (S): N 109.503 109.503 114.555 -5.052 RESID 97 (S): HA 4.430 4.430 5.100 -0.670 RESID 97 (S): C 170.684 170.684 172.945 -2.261 RESID 97 (S): CA 59.324 59.324 57.232 2.092 RESID 97 (S): CB 66.341 66.341 65.420 0.921 RESID 97 (S): H 8.921 8.921 9.413 -0.492 RESID 98 (R): HA 5.394 5.394 4.815 0.579 RESID 98 (R): C 175.850 175.850 175.598 0.252 RESID 98 (R): CA 54.176 54.176 53.976 0.200 RESID 98 (R): CB 33.127 33.127 32.414 0.713 RESID 99 (L): HA 4.330 4.330 4.700 -0.370 RESID 99 (L): CA 53.806 53.806 52.756 1.050 RESID 99 (L): CB 40.903 40.903 42.298 -1.395 RESID 100 (P): HA 4.676 4.676 4.380 0.296 RESID 100 (P): C 175.744 175.744 177.130 -1.386 RESID 100 (P): CA 62.289 62.289 63.039 -0.750 RESID 100 (P): CB 32.786 32.786 32.742 0.044 RESID 101 (S): HA 4.126 4.126 4.213 -0.087 RESID 101 (S): C 173.214 173.214 174.126 -0.912 RESID 101 (S): CA 60.265 60.265 59.813 0.452 RESID 101 (S): CB 63.660 63.660 63.376 0.284 RESID 102 (L): N 121.389 121.389 121.439 -0.050 RESID 102 (L): HA 4.532 4.532 4.529 0.003 RESID 102 (L): C 175.187 175.187 175.119 0.068 RESID 102 (L): CA 54.686 54.686 54.430 0.256 RESID 102 (L): CB 44.380 44.380 43.885 0.495 RESID 102 (L): H 7.179 7.179 7.418 -0.239 RESID 103 (I): HA 4.443 4.443 4.486 -0.043 RESID 103 (I): C 175.490 175.490 175.373 0.117 RESID 103 (I): CA 59.909 59.909 61.685 -1.776 RESID 103 (I): CB 39.678 39.678 39.983 -0.305 RESID 104 (S): N 120.807 120.807 119.166 1.641 RESID 104 (S): HA 4.581 4.581 4.670 -0.089 RESID 104 (S): C 173.234 173.234 173.285 -0.051 RESID 104 (S): CA 58.166 58.166 57.335 0.831 RESID 104 (S): CB 64.341 64.341 64.181 0.160 RESID 104 (S): H 8.471 8.471 8.567 -0.096 RESID 105 (D): N 119.103 119.103 120.932 -1.829 RESID 105 (D): HA 4.649 4.649 4.842 -0.193 RESID 105 (D): C 174.991 174.991 175.376 -0.385 RESID 105 (D): CA 53.734 53.734 53.152 0.582 RESID 105 (D): CB 42.477 42.477 41.719 0.758 RESID 105 (D): H 8.060 8.060 8.040 0.020 RESID 106 (N): N 116.036 116.036 117.859 -1.823 RESID 106 (N): HA 4.735 4.735 4.724 0.011 RESID 106 (N): C 174.308 174.308 175.363 -1.055 RESID 106 (N): CA 53.780 53.780 52.658 1.122 RESID 106 (N): CB 39.022 39.022 38.605 0.417 RESID 106 (N): H 8.389 8.389 8.484 -0.095 RESID 107 (W): N 119.645 119.645 121.669 -2.024 RESID 107 (W): HA 4.829 4.829 4.812 0.017 RESID 107 (W): C 174.949 174.949 175.634 -0.685 RESID 107 (W): CA 56.192 56.192 56.889 -0.697 RESID 107 (W): CB 32.213 32.213 29.695 2.518 RESID 107 (W): H 7.846 7.846 8.247 -0.401 RESID 108 (K): HA 5.462 5.462 4.677 0.785 RESID 108 (K): C 174.986 174.986 174.610 0.376 RESID 108 (K): CA 56.196 56.196 55.337 0.859 RESID 108 (K): CB 36.215 36.215 36.129 0.086 RESID 109 (F): HA 5.545 5.545 5.320 0.225 RESID 109 (F): C 172.950 172.950 172.522 0.428 RESID 109 (F): CA 56.420 56.420 56.500 -0.080 RESID 109 (F): CB 41.891 41.891 42.068 -0.177 RESID 110 (F): N 115.390 115.390 114.584 0.806 RESID 110 (F): HA 6.032 6.032 5.147 0.885 RESID 110 (F): C 173.892 173.892 173.640 0.252 RESID 110 (F): CA 56.232 56.232 55.349 0.883 RESID 110 (F): CB 43.366 43.366 40.908 2.458 RESID 110 (F): H 9.267 9.267 7.668 1.599 RESID 111 (C): N 116.463 116.463 117.290 -0.827 RESID 111 (C): HA 5.061 5.061 4.908 0.153 RESID 111 (C): C 171.900 171.900 173.022 -1.122 RESID 111 (C): CA 53.852 53.852 57.510 -3.658 RESID 111 (C): CB 47.830 47.830 31.491 16.339 RESID 111 (C): H 9.274 9.274 8.741 0.533 RESID 112 (V): HA 5.202 5.202 5.192 0.010 RESID 112 (V): C 175.041 175.041 174.426 0.615 RESID 112 (V): CA 60.443 60.443 60.320 0.123 RESID 112 (V): CB 36.577 36.577 36.177 0.400 RESID 112 (V): H 9.605 9.605 8.296 1.309 RESID 113 (C): HA 5.760 5.760 5.501 0.259 RESID 113 (C): C 173.601 173.601 174.055 -0.454 RESID 113 (C): CA 52.821 52.821 57.517 -4.696 RESID 113 (C): CB 43.946 43.946 29.550 14.396 RESID 114 (S): N 117.968 117.968 118.172 -0.204 RESID 114 (S): HA 5.093 5.093 5.043 0.050 RESID 114 (S): C 172.267 172.267 172.723 -0.456 RESID 114 (S): CA 56.677 56.677 58.032 -1.355 RESID 114 (S): CB 66.795 66.795 65.599 1.196 RESID 114 (S): H 9.250 9.250 9.227 0.023 RESID 115 (K): HA 4.106 4.106 4.416 -0.310 RESID 115 (K): C 174.527 174.527 174.257 0.270 RESID 115 (K): CA 55.922 55.922 55.640 0.282 RESID 115 (K): CB 34.009 34.009 35.880 -1.871 RESID 115 (K): H 8.705 8.705 8.500 0.205 RESID 116 (D): HA 4.191 4.191 4.523 -0.332 RESID 116 (D): C 176.002 176.002 176.698 -0.696 RESID 116 (D): CA 56.314 56.314 55.364 0.950 RESID 116 (D): CB 40.447 40.447 40.966 -0.519 RESID 117 (N): N 116.913 116.913 119.183 -2.270 RESID 117 (N): HA 4.439 4.439 4.196 0.243 RESID 117 (N): C 174.246 174.246 173.576 0.670 RESID 117 (N): CA 54.433 54.433 54.594 -0.161 RESID 117 (N): CB 38.182 38.182 38.067 0.115 RESID 117 (N): H 8.752 8.752 8.592 0.160 RESID 118 (E): N 116.615 116.615 117.859 -1.244 RESID 118 (E): HA 4.760 4.760 4.473 0.287 RESID 118 (E): C 177.397 177.397 175.854 1.543 RESID 118 (E): CA 54.309 54.309 55.368 -1.059 RESID 118 (E): CB 31.091 31.091 33.258 -2.167 RESID 118 (E): H 7.819 7.819 8.182 -0.363 RESID 119 (K): HA 4.165 4.165 4.146 0.019 RESID 119 (K): C 177.626 177.626 176.550 1.076 RESID 119 (K): CA 57.540 57.540 57.232 0.308 RESID 119 (K): CB 32.845 32.845 32.820 0.025 RESID 120 (K): HA 4.305 4.305 4.564 -0.259 RESID 120 (K): C 174.312 174.312 175.565 -1.253 RESID 120 (K): CA 57.106 57.106 55.512 1.594 RESID 120 (K): CB 33.188 33.188 34.233 -1.045 RESID 121 (L): HA 4.559 4.559 4.394 0.165 RESID 121 (L): C 174.893 174.893 175.272 -0.379 RESID 121 (L): CA 52.604 52.604 53.544 -0.940 RESID 121 (L): CB 39.606 39.606 43.213 -3.607 RESID 122 (V): HA 4.361 4.361 4.605 -0.244 RESID 122 (V): C 173.909 173.909 174.278 -0.369 RESID 122 (V): CA 62.028 62.028 61.033 0.995 RESID 122 (V): CB 33.594 33.594 34.438 -0.844 RESID 123 (F): HA 5.175 5.175 4.846 0.329 RESID 123 (F): C 173.230 173.230 172.954 0.276 RESID 123 (F): CA 56.314 56.314 56.026 0.288 RESID 123 (F): CB 40.832 40.832 41.418 -0.586 RESID 124 (T): N 121.688 121.688 123.481 -1.793 RESID 124 (T): HA 4.885 4.885 4.634 0.251 RESID 124 (T): C 170.874 170.874 172.187 -1.313 RESID 124 (T): CA 60.087 60.087 59.627 0.460 RESID 124 (T): CB 70.942 70.942 71.173 -0.231 RESID 124 (T): H 8.493 8.493 8.270 0.223 RESID 125 (V): N 125.781 125.781 121.544 4.237 RESID 125 (V): HA 4.516 4.516 5.091 -0.575 RESID 125 (V): C 173.796 173.796 173.242 0.554 RESID 125 (V): CA 59.792 59.792 58.435 1.357 RESID 125 (V): CB 33.234 33.234 34.730 -1.496 RESID 125 (V): H 8.275 8.275 7.797 0.478 RESID 126 (E): HA 4.889 4.889 4.697 0.192 RESID 126 (E): C 173.519 173.519 174.706 -1.187 RESID 126 (E): CA 53.966 53.966 54.641 -0.675 RESID 126 (E): CB 32.962 32.962 33.972 -1.010 RESID 126 (E): H 8.262 8.262 7.879 0.383 N HA C CA CB H RESID 3 (V): ----- -0.242 -0.078 0.777 0.244 ----- RESID 4 (K): 2.299 -0.093 -1.839 1.290 0.208 0.219 RESID 5 (G): 0.508 ----- 1.681 0.805 ----- -0.133 RESID 6 (C): -5.826 0.181 -2.173 -2.434 22.091 -1.476 RESID 7 (D): ----- -0.311 0.053 -0.100 -0.414 ----- RESID 8 (F): ----- 0.422 -2.033 0.487 0.162 ----- RESID 9 (T): -7.753 0.150 0.224 -1.077 0.471 0.386 RESID 10 (T): 3.033 -0.136 -2.686 -0.918 -3.706 -0.280 RESID 11 (S): -1.362 -0.338 0.114 -0.882 -0.071 -0.746 RESID 12 (E): 4.990 0.042 -0.307 -0.866 -0.078 0.123 RESID 13 (S): -1.370 -0.377 1.701 -0.206 -0.617 -0.286 RESID 14 (T): 2.505 -0.124 -0.779 -0.374 0.280 0.220 RESID 15 (I): 4.673 -0.261 1.648 1.812 2.097 0.132 RESID 16 (F): -2.712 -0.107 0.410 1.332 0.659 0.175 RESID 17 (S): -2.219 -0.405 -0.930 0.981 -0.384 0.076 RESID 18 (K): 0.287 0.160 -1.231 0.732 0.607 0.654 RESID 19 (G): 2.671 ----- -0.491 0.464 ----- -0.126 RESID 20 (Y): -0.702 -0.063 -0.938 0.566 1.541 -0.404 RESID 21 (S): -0.856 -0.132 -0.144 0.329 0.338 0.290 RESID 22 (I): 1.931 0.393 0.533 -1.408 0.203 -0.119 RESID 23 (N): ----- 0.083 -0.917 -0.278 0.493 ----- RESID 24 (E): -0.477 0.195 -1.645 -0.977 1.449 0.140 RESID 25 (I): ----- 0.237 0.216 -1.726 0.583 ----- RESID 26 (S): 3.032 0.352 -1.693 -1.000 1.131 0.469 RESID 27 (N): -0.785 0.094 0.467 1.648 1.252 0.384 RESID 28 (K): 1.725 0.019 0.692 0.430 2.145 -0.250 RESID 29 (S): ----- 0.091 -0.516 -1.643 0.196 ----- RESID 30 (S): -1.057 0.056 -0.343 -0.332 0.127 -0.252 RESID 31 (N): 0.893 0.196 -0.297 -1.428 0.470 -0.187 RESID 32 (N): -0.957 0.173 -0.636 0.155 2.538 -0.355 RESID 33 (Q): -2.422 0.241 -1.707 -1.158 0.890 -0.209 RESID 34 (Q): ----- 0.074 0.758 0.092 2.288 -0.421 RESID 35 (D): ----- -0.172 1.039 1.155 -0.504 0.660 RESID 36 (I): -3.261 -0.266 -0.561 1.498 -1.226 0.176 RESID 37 (V): ----- -0.299 -0.586 0.773 -1.880 ----- RESID 38 (C): ----- -0.052 -2.485 -2.671 23.730 ----- RESID 39 (T): 0.601 -0.019 0.650 -0.798 0.353 -0.285 RESID 40 (V): 3.303 -0.308 -0.511 0.649 -0.512 0.806 RESID 41 (K): ----- 0.178 -0.438 -0.803 -1.740 ----- RESID 42 (A): ----- -0.312 -0.460 0.363 0.812 ----- RESID 43 (H): ----- -0.013 -2.449 -1.818 -2.221 0.173 RESID 44 (A): ----- -0.134 0.190 -0.449 0.100 0.319 RESID 45 (N): -0.272 -0.476 -0.024 2.115 -0.817 -1.324 RESID 46 (D): 0.593 -0.156 -0.262 1.521 0.275 -0.315 RESID 47 (L): 2.094 0.562 -1.119 -0.170 0.882 -0.375 RESID 48 (I): ----- 0.651 0.462 -0.107 2.928 ----- RESID 49 (G): -8.279 ----- -2.273 2.239 ----- -0.605 RESID 50 (F): -1.573 0.162 -0.019 -0.956 0.960 0.463 RESID 51 (K): -1.392 0.167 1.653 -0.590 0.710 -0.019 RESID 52 (C): ----- -0.085 ----- -4.630 10.976 ----- RESID 53 (P): ----- -0.030 0.257 -0.343 -1.153 ----- RESID 54 (S): ----- -0.143 -0.571 1.116 0.298 ----- RESID 55 (N): -1.786 -0.080 -0.169 0.391 -1.805 0.326 RESID 56 (Y): 0.902 0.034 1.079 -0.155 -2.689 -0.127 RESID 57 (S): 1.672 0.096 -0.159 0.525 0.398 0.911 RESID 58 (V): 2.904 0.247 -0.238 0.525 0.276 -0.257 RESID 59 (E): ----- -0.292 ----- -0.104 -0.282 ----- RESID 60 (P): ----- 0.011 0.119 -0.300 1.764 ----- RESID 61 (H): ----- -0.191 -0.410 0.299 -2.351 ----- RESID 62 (D): ----- 0.334 ----- -1.914 -0.931 ----- RESID 63 (C): 2.344 -0.431 -3.503 -0.788 13.261 -1.773 RESID 64 (F): -1.899 -0.238 0.176 -0.122 3.392 0.232 RESID 65 (V): -1.241 0.243 1.151 0.714 -0.730 1.162 RESID 66 (S): 3.159 0.443 1.355 -0.489 1.593 0.060 RESID 67 (A): -11.491 -0.198 0.803 0.504 3.221 1.713 RESID 68 (F): -0.504 -0.184 0.022 0.664 -0.584 0.091 RESID 69 (N): -2.876 -0.053 -0.612 -1.339 0.081 -0.435 RESID 70 (L): -2.854 -0.113 0.579 -0.140 -0.234 -0.434 RESID 71 (S): 0.722 0.078 -0.387 0.150 0.400 0.102 RESID 72 (G): 1.405 ----- 0.070 0.152 ----- 0.684 RESID 73 (K): 0.818 0.055 0.224 0.271 0.306 -0.123 RESID 74 (N): ----- -0.444 -0.189 1.376 0.805 ----- RESID 75 (E): -0.942 0.182 -1.020 -0.336 -1.230 0.675 RESID 76 (N): 0.652 -0.168 -0.407 0.413 0.196 -0.128 RESID 77 (L): 2.996 -0.432 0.959 1.975 0.177 0.132 RESID 78 (E): ----- -0.223 -0.443 1.131 1.223 ----- RESID 79 (N): -2.216 0.071 -0.675 -0.413 0.581 -0.184 RESID 80 (K): -0.847 0.160 -1.254 0.368 1.225 -0.211 RESID 81 (L): ----- -0.199 0.012 0.200 -0.786 ----- RESID 82 (K): ----- -0.188 -0.093 -0.114 -1.801 ----- RESID 83 (L): -3.733 0.001 -0.425 0.898 -0.825 -0.563 RESID 84 (T): -1.935 0.227 -0.729 -0.594 -0.403 0.208 RESID 85 (N): 0.049 -0.208 -0.425 0.324 1.929 0.031 RESID 86 (I): ----- -0.123 1.341 1.249 -0.132 ----- RESID 87 (I): 2.915 -0.264 0.143 0.118 1.409 0.296 RESID 88 (M): ----- -0.490 -0.781 -1.510 -1.123 ----- RESID 89 (D): ----- -0.155 0.766 -0.705 -1.011 ----- RESID 90 (H): ----- 0.110 -0.096 -0.714 -1.382 ----- RESID 91 (Y): ----- 0.197 2.082 -0.393 -0.540 ----- RESID 92 (N): 0.066 0.243 0.104 -0.216 0.992 -0.712 RESID 93 (N): 11.396 0.369 -0.484 -1.744 1.088 -0.010 RESID 94 (T): -2.230 -0.101 -0.942 1.334 0.019 0.331 RESID 95 (F): 1.765 -0.068 0.014 -0.153 0.179 0.566 RESID 96 (Y): -4.432 0.417 1.028 -0.199 1.246 0.353 RESID 97 (S): -5.052 -0.670 -2.261 2.092 0.921 -0.492 RESID 98 (R): ----- 0.579 0.252 0.200 0.713 ----- RESID 99 (L): ----- -0.370 ----- 1.050 -1.395 ----- RESID 100 (P): ----- 0.296 -1.386 -0.750 0.044 ----- RESID 101 (S): ----- -0.087 -0.912 0.452 0.284 ----- RESID 102 (L): -0.050 0.003 0.068 0.256 0.495 -0.239 RESID 103 (I): ----- -0.043 0.117 -1.776 -0.305 ----- RESID 104 (S): 1.641 -0.089 -0.051 0.831 0.160 -0.096 RESID 105 (D): -1.829 -0.193 -0.385 0.582 0.758 0.020 RESID 106 (N): -1.823 0.011 -1.055 1.122 0.417 -0.095 RESID 107 (W): -2.024 0.017 -0.685 -0.697 2.518 -0.401 RESID 108 (K): ----- 0.785 0.376 0.859 0.086 ----- RESID 109 (F): ----- 0.225 0.428 -0.080 -0.177 ----- RESID 110 (F): 0.806 0.885 0.252 0.883 2.458 1.599 RESID 111 (C): -0.827 0.153 -1.122 -3.658 16.339 0.533 RESID 112 (V): ----- 0.010 0.615 0.123 0.400 1.309 RESID 113 (C): ----- 0.259 -0.454 -4.696 14.396 ----- RESID 114 (S): -0.204 0.050 -0.456 -1.355 1.196 0.023 RESID 115 (K): ----- -0.310 0.270 0.282 -1.871 0.205 RESID 116 (D): ----- -0.332 -0.696 0.950 -0.519 ----- RESID 117 (N): -2.270 0.243 0.670 -0.161 0.115 0.160 RESID 118 (E): -1.244 0.287 1.543 -1.059 -2.167 -0.363 RESID 119 (K): ----- 0.019 1.076 0.308 0.025 ----- RESID 120 (K): ----- -0.259 -1.253 1.594 -1.045 ----- RESID 121 (L): ----- 0.165 -0.379 -0.940 -3.607 ----- RESID 122 (V): ----- -0.244 -0.369 0.995 -0.844 ----- RESID 123 (F): ----- 0.329 0.276 0.288 -0.586 ----- RESID 124 (T): -1.793 0.251 -1.313 0.460 -0.231 0.223 RESID 125 (V): 4.237 -0.575 0.554 1.357 -1.496 0.478 RESID 126 (E): ----- 0.192 -1.187 -0.675 -1.010 0.383 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 76 Average Difference: 0.313 +/- 3.182 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 129 Average Difference: -0.009 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 121 Average Difference: 0.242 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 125 Average Difference: 0.054 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 4.076 ppm Count: 121 Average Difference: -0.926 +/- 3.986 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 83 Average Difference: -0.047 +/- 0.560 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.340 -0.171 RESID 2 (K): C 176.160 176.160 175.951 0.209 RESID 2 (K): CA 55.965 55.965 56.204 -0.239 RESID 2 (K): CB 33.265 33.265 33.429 -0.164 RESID 3 (V): HA 3.913 3.913 4.167 -0.254 RESID 3 (V): C 175.820 175.820 175.496 0.324 RESID 3 (V): CA 62.488 62.488 61.904 0.584 RESID 3 (V): CB 32.780 32.780 33.209 -0.429 RESID 4 (K): N 129.029 129.029 127.578 1.451 RESID 4 (K): HA 4.507 4.507 4.474 0.033 RESID 4 (K): C 174.923 174.923 175.888 -0.965 RESID 4 (K): CA 57.303 57.303 56.464 0.839 RESID 4 (K): CB 32.251 32.251 32.085 0.166 RESID 4 (K): H 8.507 8.507 8.390 0.117 RESID 5 (G): N 110.242 110.242 109.956 0.286 RESID 5 (G): C 173.333 173.333 171.830 1.503 RESID 5 (G): CA 46.264 46.264 45.404 0.860 RESID 5 (G): H 8.138 8.138 8.123 0.015 RESID 6 (C): N 114.306 114.306 120.131 -5.825 RESID 6 (C): HA 5.251 5.251 5.173 0.078 RESID 6 (C): C 170.891 170.891 173.217 -2.326 RESID 6 (C): CA 54.850 54.850 57.234 -2.384 RESID 6 (C): CB 51.150 51.150 29.328 21.822 RESID 6 (C): H 6.750 6.750 8.388 -1.638 RESID 7 (D): HA 4.748 4.748 5.103 -0.355 RESID 7 (D): C 175.607 175.607 175.685 -0.078 RESID 7 (D): CA 52.238 52.238 52.240 -0.002 RESID 7 (D): CB 41.617 41.617 42.031 -0.414 RESID 8 (F): HA 4.877 4.877 4.545 0.332 RESID 8 (F): C 173.972 173.972 175.830 -1.858 RESID 8 (F): CA 59.455 59.455 58.865 0.590 RESID 8 (F): CB 39.219 39.219 38.920 0.299 RESID 9 (T): N 105.421 105.421 112.477 -7.056 RESID 9 (T): HA 4.611 4.611 4.489 0.122 RESID 9 (T): C 174.505 174.505 174.528 -0.023 RESID 9 (T): CA 61.988 61.988 62.695 -0.707 RESID 9 (T): CB 70.385 70.385 70.049 0.336 RESID 9 (T): H 8.996 8.996 8.840 0.156 RESID 10 (T): N 118.757 118.757 115.212 3.545 RESID 10 (T): HA 4.526 4.526 4.534 -0.008 RESID 10 (T): C 171.202 171.202 174.008 -2.806 RESID 10 (T): CA 60.774 60.774 61.701 -0.927 RESID 10 (T): CB 68.040 68.040 71.937 -3.897 RESID 10 (T): H 7.199 7.199 7.721 -0.522 RESID 11 (S): N 117.117 117.117 119.114 -1.997 RESID 11 (S): HA 3.907 3.907 4.275 -0.368 RESID 11 (S): C 174.988 174.988 174.713 0.275 RESID 11 (S): CA 59.563 59.563 60.352 -0.789 RESID 11 (S): CB 63.599 63.599 63.600 -0.001 RESID 11 (S): H 7.997 7.997 8.772 -0.775 RESID 12 (E): N 125.013 125.013 121.411 3.602 RESID 12 (E): HA 4.565 4.565 4.441 0.124 RESID 12 (E): C 175.108 175.108 174.919 0.189 RESID 12 (E): CA 54.259 54.259 55.383 -1.124 RESID 12 (E): CB 28.928 28.928 30.620 -1.692 RESID 12 (E): H 8.375 8.375 8.166 0.209 RESID 13 (S): N 114.959 114.959 120.721 -5.762 RESID 13 (S): HA 4.130 4.130 4.765 -0.635 RESID 13 (S): C 176.833 176.833 174.684 2.149 RESID 13 (S): CA 58.707 58.707 57.406 1.301 RESID 13 (S): CB 63.598 63.598 63.909 -0.311 RESID 13 (S): H 7.879 7.879 8.655 -0.776 RESID 14 (T): N 117.688 117.688 119.267 -1.579 RESID 14 (T): HA 4.348 4.348 4.263 0.085 RESID 14 (T): C 174.550 174.550 174.995 -0.445 RESID 14 (T): CA 62.435 62.435 63.915 -1.480 RESID 14 (T): CB 69.114 69.114 68.974 0.140 RESID 14 (T): H 8.978 8.978 8.826 0.152 RESID 15 (I): N 118.851 118.851 111.251 7.600 RESID 15 (I): HA 4.038 4.038 4.220 -0.182 RESID 15 (I): C 175.389 175.389 173.988 1.401 RESID 15 (I): CA 62.700 62.700 60.934 1.766 RESID 15 (I): CB 41.447 41.447 39.205 2.242 RESID 15 (I): H 7.947 7.947 7.666 0.281 RESID 16 (F): N 116.409 116.409 118.712 -2.303 RESID 16 (F): HA 5.518 5.518 5.585 -0.067 RESID 16 (F): C 176.700 176.700 175.783 0.917 RESID 16 (F): CA 57.462 57.462 56.687 0.775 RESID 16 (F): CB 42.712 42.712 42.383 0.329 RESID 16 (F): H 7.792 7.792 7.463 0.329 RESID 17 (S): N 114.126 114.126 116.376 -2.250 RESID 17 (S): HA 3.984 3.984 4.407 -0.423 RESID 17 (S): C 174.203 174.203 174.310 -0.107 RESID 17 (S): CA 61.176 61.176 60.721 0.455 RESID 17 (S): CB 63.438 63.438 64.085 -0.647 RESID 17 (S): H 8.666 8.666 8.758 -0.092 RESID 18 (K): N 122.828 122.828 121.371 1.457 RESID 18 (K): HA 4.758 4.758 4.484 0.274 RESID 18 (K): C 174.029 174.029 174.787 -0.758 RESID 18 (K): CA 55.661 55.661 55.198 0.463 RESID 18 (K): CB 35.049 35.049 34.653 0.396 RESID 18 (K): H 8.031 8.031 7.483 0.548 RESID 19 (G): N 112.051 112.051 111.402 0.649 RESID 19 (G): C 172.307 172.307 172.593 -0.286 RESID 19 (G): CA 44.946 44.946 45.046 -0.100 RESID 19 (G): H 8.092 8.092 7.913 0.179 RESID 20 (Y): N 120.060 120.060 119.553 0.507 RESID 20 (Y): HA 4.570 4.570 4.696 -0.126 RESID 20 (Y): C 173.557 173.557 174.822 -1.265 RESID 20 (Y): CA 57.512 57.512 57.252 0.261 RESID 20 (Y): CB 43.091 43.091 42.468 0.623 RESID 20 (Y): H 7.968 7.968 8.632 -0.664 RESID 21 (S): N 115.201 115.201 116.042 -0.841 RESID 21 (S): HA 4.562 4.562 4.749 -0.187 RESID 21 (S): C 176.172 176.172 176.234 -0.062 RESID 21 (S): CA 56.537 56.537 55.639 0.898 RESID 21 (S): CB 65.257 65.257 64.727 0.530 RESID 21 (S): H 8.761 8.761 8.515 0.246 RESID 22 (I): N 122.867 122.867 122.639 0.228 RESID 22 (I): HA 4.159 4.159 3.829 0.330 RESID 22 (I): C 177.561 177.561 176.981 0.580 RESID 22 (I): CA 62.713 62.713 64.149 -1.436 RESID 22 (I): CB 37.855 37.855 37.785 0.070 RESID 22 (I): H 8.646 8.646 8.716 -0.070 RESID 23 (N): HA 4.545 4.545 4.488 0.057 RESID 23 (N): C 176.647 176.647 177.421 -0.774 RESID 23 (N): CA 55.506 55.506 55.943 -0.437 RESID 23 (N): CB 38.453 38.453 38.265 0.188 RESID 24 (E): N 118.601 118.601 119.174 -0.573 RESID 24 (E): HA 4.286 4.286 4.055 0.231 RESID 24 (E): C 177.998 177.998 178.284 -0.286 RESID 24 (E): CA 58.306 58.306 59.453 -1.147 RESID 24 (E): CB 30.658 30.658 29.713 0.945 RESID 24 (E): H 7.837 7.837 7.567 0.270 RESID 25 (I): HA 4.173 4.173 3.851 0.322 RESID 25 (I): C 176.641 176.641 177.510 -0.869 RESID 25 (I): CA 62.612 62.612 63.971 -1.359 RESID 25 (I): CB 38.360 38.360 38.180 0.180 RESID 26 (S): N 116.293 116.293 114.757 1.536 RESID 26 (S): HA 4.663 4.663 4.197 0.466 RESID 26 (S): C 174.462 174.462 176.212 -1.750 RESID 26 (S): CA 58.392 58.392 60.085 -1.693 RESID 26 (S): CB 64.380 64.380 63.584 0.796 RESID 26 (S): H 7.813 7.813 7.861 -0.048 RESID 27 (N): N 121.919 121.919 123.099 -1.180 RESID 27 (N): HA 4.721 4.721 4.495 0.226 RESID 27 (N): C 175.869 175.869 174.626 1.243 RESID 27 (N): CA 54.010 54.010 53.078 0.932 RESID 27 (N): CB 38.640 38.640 37.301 1.339 RESID 27 (N): H 8.521 8.521 8.652 -0.131 RESID 28 (K): N 121.697 121.697 125.958 -4.261 RESID 28 (K): HA 4.360 4.360 4.364 -0.004 RESID 28 (K): C 176.952 176.952 175.952 1.000 RESID 28 (K): CA 56.967 56.967 57.155 -0.188 RESID 28 (K): CB 32.730 32.730 31.711 1.019 RESID 28 (K): H 8.367 8.367 8.841 -0.474 RESID 29 (S): HA 4.498 4.498 4.618 -0.120 RESID 29 (S): C 174.741 174.741 174.478 0.263 RESID 29 (S): CA 58.557 58.557 59.179 -0.622 RESID 29 (S): CB 63.945 63.945 64.262 -0.317 RESID 30 (S): N 116.470 116.470 115.701 0.769 RESID 30 (S): HA 4.429 4.429 4.606 -0.177 RESID 30 (S): C 174.467 174.467 175.185 -0.718 RESID 30 (S): CA 58.616 58.616 58.586 0.031 RESID 30 (S): CB 63.834 63.834 64.313 -0.479 RESID 30 (S): H 8.140 8.140 8.268 -0.128 RESID 31 (N): N 119.457 119.457 120.114 -0.657 RESID 31 (N): HA 4.697 4.697 4.584 0.113 RESID 31 (N): C 174.930 174.930 174.038 0.892 RESID 31 (N): CA 53.583 53.583 54.178 -0.596 RESID 31 (N): CB 38.733 38.733 38.596 0.137 RESID 31 (N): H 8.354 8.354 8.390 -0.036 RESID 32 (N): N 118.038 118.038 113.953 4.085 RESID 32 (N): HA 4.698 4.698 4.934 -0.236 RESID 32 (N): C 174.979 174.979 173.627 1.352 RESID 32 (N): CA 53.580 53.580 53.150 0.430 RESID 32 (N): CB 38.810 38.810 40.931 -2.121 RESID 32 (N): H 8.218 8.218 8.042 0.176 RESID 33 (Q): N 119.603 119.603 121.680 -2.077 RESID 33 (Q): HA 4.353 4.353 4.406 -0.053 RESID 33 (Q): C 175.735 175.735 174.824 0.911 RESID 33 (Q): CA 55.883 55.883 57.266 -1.383 RESID 33 (Q): CB 29.131 29.131 31.037 -1.906 RESID 33 (Q): H 8.337 8.337 8.677 -0.340 RESID 34 (Q): HA 4.278 4.278 4.394 -0.116 RESID 34 (Q): C 175.170 175.170 174.008 1.162 RESID 34 (Q): CA 56.102 56.102 56.431 -0.329 RESID 34 (Q): CB 29.870 29.870 30.492 -0.622 RESID 34 (Q): H 8.087 8.087 8.200 -0.113 RESID 35 (D): HA 4.720 4.720 5.293 -0.573 RESID 35 (D): C 175.810 175.810 174.858 0.952 RESID 35 (D): CA 54.292 54.292 53.195 1.097 RESID 35 (D): CB 41.462 41.462 42.481 -1.019 RESID 35 (D): H 8.033 8.033 7.677 0.356 RESID 36 (I): N 122.378 122.378 125.498 -3.120 RESID 36 (I): HA 4.064 4.064 4.276 -0.212 RESID 36 (I): C 173.823 173.823 174.410 -0.587 RESID 36 (I): CA 60.506 60.506 58.949 1.557 RESID 36 (I): CB 37.712 37.712 37.756 -0.044 RESID 36 (I): H 8.421 8.421 8.469 -0.048 RESID 37 (V): HA 4.507 4.507 4.861 -0.354 RESID 37 (V): C 174.956 174.956 175.789 -0.833 RESID 37 (V): CA 61.535 61.535 60.745 0.790 RESID 37 (V): CB 32.932 32.932 33.890 -0.958 RESID 38 (C): HA 4.781 4.781 4.745 0.036 RESID 38 (C): C 172.106 172.106 174.573 -2.467 RESID 38 (C): CA 55.218 55.218 58.170 -2.952 RESID 38 (C): CB 49.957 49.957 26.721 23.236 RESID 39 (T): N 123.385 123.385 123.151 0.234 RESID 39 (T): HA 4.998 4.998 4.966 0.032 RESID 39 (T): C 174.687 174.687 174.065 0.622 RESID 39 (T): CA 61.514 61.514 62.478 -0.964 RESID 39 (T): CB 69.880 69.880 69.346 0.534 RESID 39 (T): H 8.229 8.229 8.539 -0.309 RESID 40 (V): N 125.782 125.782 121.975 3.807 RESID 40 (V): HA 4.280 4.280 4.623 -0.343 RESID 40 (V): C 173.622 173.622 173.679 -0.057 RESID 40 (V): CA 60.407 60.407 60.123 0.284 RESID 40 (V): CB 34.800 34.800 34.926 -0.126 RESID 40 (V): H 8.892 8.892 8.098 0.794 RESID 41 (K): HA 4.905 4.905 4.785 0.120 RESID 41 (K): C 175.624 175.624 176.108 -0.484 RESID 41 (K): CA 54.247 54.247 54.969 -0.722 RESID 41 (K): CB 31.902 31.902 33.566 -1.664 RESID 42 (A): HA 4.307 4.307 4.499 -0.192 RESID 42 (A): C 175.028 175.028 175.535 -0.507 RESID 42 (A): CA 51.544 51.544 51.395 0.149 RESID 42 (A): CB 22.233 22.233 21.465 0.768 RESID 43 (H): HA 4.779 4.779 4.822 -0.043 RESID 43 (H): C 172.767 172.767 174.789 -2.022 RESID 43 (H): CA 53.601 53.601 55.834 -2.233 RESID 43 (H): CB 31.299 31.299 33.817 -2.518 RESID 43 (H): H 8.722 8.722 8.676 0.046 RESID 44 (A): HA 4.040 4.040 4.193 -0.153 RESID 44 (A): C 178.087 178.087 177.917 0.170 RESID 44 (A): CA 53.862 53.862 54.426 -0.564 RESID 44 (A): CB 19.024 19.024 19.160 -0.136 RESID 44 (A): H 8.468 8.468 8.284 0.184 RESID 45 (N): N 113.483 113.483 115.313 -1.830 RESID 45 (N): HA 4.342 4.342 4.859 -0.517 RESID 45 (N): C 174.441 174.441 175.076 -0.635 RESID 45 (N): CA 55.328 55.328 53.660 1.668 RESID 45 (N): CB 38.679 38.679 40.350 -1.671 RESID 45 (N): H 7.356 7.356 8.294 -0.938 RESID 46 (D): N 120.941 120.941 120.882 0.059 RESID 46 (D): HA 4.591 4.591 4.815 -0.224 RESID 46 (D): C 175.724 175.724 176.143 -0.419 RESID 46 (D): CA 56.169 56.169 54.330 1.839 RESID 46 (D): CB 41.519 41.519 41.383 0.136 RESID 46 (D): H 7.959 7.959 8.005 -0.046 RESID 47 (L): N 123.735 123.735 122.147 1.588 RESID 47 (L): HA 4.976 4.976 4.435 0.541 RESID 47 (L): C 175.735 175.735 176.795 -1.060 RESID 47 (L): CA 54.691 54.691 54.935 -0.244 RESID 47 (L): CB 43.566 43.566 42.817 0.749 RESID 47 (L): H 8.156 8.156 8.637 -0.481 RESID 48 (I): HA 6.271 6.271 5.645 0.626 RESID 48 (I): C 175.979 175.979 175.447 0.532 RESID 48 (I): CA 58.953 58.953 59.016 -0.063 RESID 48 (I): CB 44.138 44.138 41.169 2.970 RESID 49 (G): N 102.726 102.726 111.187 -8.461 RESID 49 (G): C 169.506 169.506 171.765 -2.259 RESID 49 (G): CA 48.190 48.190 45.976 2.214 RESID 49 (G): H 7.900 7.900 8.494 -0.594 RESID 50 (F): N 111.884 111.884 113.554 -1.670 RESID 50 (F): HA 3.913 3.913 3.369 0.544 RESID 50 (F): C 171.823 171.823 171.868 -0.045 RESID 50 (F): CA 55.727 55.727 56.543 -0.816 RESID 50 (F): CB 41.029 41.029 40.540 0.489 RESID 50 (F): H 8.248 8.248 7.774 0.474 RESID 51 (K): N 117.924 117.924 119.119 -1.195 RESID 51 (K): HA 5.384 5.384 5.210 0.174 RESID 51 (K): C 176.140 176.140 174.440 1.700 RESID 51 (K): CA 54.421 54.421 54.951 -0.530 RESID 51 (K): CB 37.920 37.920 37.272 0.648 RESID 51 (K): H 7.857 7.857 7.901 -0.044 RESID 52 (C): HA 5.021 5.021 5.137 -0.116 RESID 52 (C): CA 52.191 52.191 56.859 -4.668 RESID 52 (C): CB 41.187 41.187 30.176 11.011 RESID 53 (P): HA 4.377 4.377 4.414 -0.037 RESID 53 (P): C 177.624 177.624 176.976 0.648 RESID 53 (P): CA 62.570 62.570 63.403 -0.833 RESID 53 (P): CB 31.256 31.256 32.376 -1.120 RESID 54 (S): HA 4.106 4.106 4.230 -0.124 RESID 54 (S): C 174.271 174.271 174.531 -0.260 RESID 54 (S): CA 61.221 61.221 60.165 1.056 RESID 54 (S): CB 63.243 63.243 63.347 -0.104 RESID 55 (N): N 115.116 115.116 117.292 -2.176 RESID 55 (N): HA 4.673 4.673 4.851 -0.178 RESID 55 (N): C 174.556 174.556 174.147 0.409 RESID 55 (N): CA 53.864 53.864 53.622 0.242 RESID 55 (N): CB 36.924 36.924 38.775 -1.851 RESID 55 (N): H 8.712 8.712 8.280 0.432 RESID 56 (Y): N 120.489 120.489 118.850 1.639 RESID 56 (Y): HA 4.692 4.692 4.586 0.106 RESID 56 (Y): C 176.019 176.019 175.011 1.008 RESID 56 (Y): CA 57.469 57.469 58.099 -0.629 RESID 56 (Y): CB 38.698 38.698 40.812 -2.114 RESID 56 (Y): H 7.637 7.637 7.803 -0.166 RESID 57 (S): N 117.381 117.381 115.757 1.624 RESID 57 (S): HA 4.915 4.915 4.803 0.112 RESID 57 (S): C 173.649 173.649 173.882 -0.233 RESID 57 (S): CA 57.586 57.586 56.447 1.139 RESID 57 (S): CB 64.766 64.766 64.026 0.740 RESID 57 (S): H 9.323 9.323 8.357 0.966 RESID 58 (V): N 125.696 125.696 123.841 1.855 RESID 58 (V): HA 4.812 4.812 4.483 0.329 RESID 58 (V): C 174.911 174.911 175.268 -0.357 RESID 58 (V): CA 61.889 61.889 61.585 0.304 RESID 58 (V): CB 33.185 33.185 32.623 0.562 RESID 58 (V): H 8.474 8.474 8.782 -0.308 RESID 59 (E): HA 4.660 4.660 4.873 -0.213 RESID 59 (E): CA 52.599 52.599 53.056 -0.457 RESID 59 (E): CB 32.910 32.910 33.162 -0.252 RESID 60 (P): HA 4.700 4.700 4.621 0.079 RESID 60 (P): C 176.708 176.708 176.375 0.333 RESID 60 (P): CA 62.731 62.731 63.042 -0.311 RESID 60 (P): CB 34.006 34.006 32.475 1.531 RESID 61 (H): HA 4.363 4.363 4.598 -0.235 RESID 61 (H): C 174.320 174.320 174.634 -0.314 RESID 61 (H): CA 58.473 58.473 57.967 0.506 RESID 61 (H): CB 28.515 28.515 31.106 -2.591 RESID 62 (D): HA 5.043 5.043 4.638 0.405 RESID 62 (D): CA 51.338 51.338 53.245 -1.907 RESID 62 (D): CB 38.510 38.510 39.445 -0.935 RESID 63 (C): N 120.346 120.346 118.030 2.316 RESID 63 (C): HA 4.223 4.223 4.666 -0.443 RESID 63 (C): C 171.976 171.976 175.394 -3.418 RESID 63 (C): CA 59.504 59.504 60.151 -0.647 RESID 63 (C): CB 41.081 41.081 27.895 13.186 RESID 63 (C): H 6.446 6.446 8.213 -1.768 RESID 64 (F): N 116.155 116.155 117.061 -0.906 RESID 64 (F): HA 4.220 4.220 4.482 -0.262 RESID 64 (F): C 177.110 177.110 177.227 -0.117 RESID 64 (F): CA 59.591 59.591 59.374 0.217 RESID 64 (F): CB 41.149 41.149 37.863 3.286 RESID 64 (F): H 7.697 7.697 7.418 0.279 RESID 65 (V): N 119.794 119.794 120.584 -0.790 RESID 65 (V): HA 3.965 3.965 3.732 0.233 RESID 65 (V): C 176.948 176.948 176.000 0.948 RESID 65 (V): CA 66.963 66.963 65.812 1.151 RESID 65 (V): CB 31.084 31.084 31.734 -0.650 RESID 65 (V): H 8.449 8.449 7.318 1.131 RESID 66 (S): N 113.648 113.648 110.612 3.036 RESID 66 (S): HA 5.041 5.041 4.477 0.564 RESID 66 (S): C 173.905 173.905 172.457 1.448 RESID 66 (S): CA 56.701 56.701 56.929 -0.228 RESID 66 (S): CB 65.738 65.738 63.744 1.994 RESID 66 (S): H 7.706 7.706 7.628 0.078 RESID 67 (A): N 115.370 115.370 127.110 -11.740 RESID 67 (A): HA 4.044 4.044 4.262 -0.218 RESID 67 (A): C 175.316 175.316 174.679 0.637 RESID 67 (A): CA 52.122 52.122 51.626 0.497 RESID 67 (A): CB 23.827 23.827 20.886 2.941 RESID 67 (A): H 9.280 9.280 7.660 1.620 RESID 68 (F): N 116.820 116.820 117.562 -0.742 RESID 68 (F): HA 4.999 4.999 5.105 -0.106 RESID 68 (F): C 176.533 176.533 176.558 -0.025 RESID 68 (F): CA 57.538 57.538 56.983 0.555 RESID 68 (F): CB 38.964 38.964 39.391 -0.427 RESID 68 (F): H 8.520 8.520 8.579 -0.059 RESID 69 (N): N 118.203 118.203 121.643 -3.440 RESID 69 (N): HA 5.042 5.042 4.913 0.129 RESID 69 (N): C 176.820 176.820 177.391 -0.571 RESID 69 (N): CA 51.036 51.036 52.566 -1.530 RESID 69 (N): CB 39.494 39.494 39.368 0.126 RESID 69 (N): H 8.498 8.498 9.017 -0.519 RESID 70 (L): N 118.189 118.189 120.903 -2.714 RESID 70 (L): HA 4.279 4.279 4.413 -0.134 RESID 70 (L): C 178.484 178.484 177.753 0.731 RESID 70 (L): CA 57.764 57.764 57.958 -0.194 RESID 70 (L): CB 41.638 41.638 41.931 -0.293 RESID 70 (L): H 8.514 8.514 8.923 -0.409 RESID 71 (S): N 113.939 113.939 112.896 1.043 RESID 71 (S): HA 4.572 4.572 4.495 0.077 RESID 71 (S): C 174.682 174.682 175.137 -0.455 RESID 71 (S): CA 58.758 58.758 58.663 0.095 RESID 71 (S): CB 63.762 63.762 63.057 0.705 RESID 71 (S): H 8.049 8.049 8.013 0.036 RESID 72 (G): N 109.936 109.936 108.223 1.713 RESID 72 (G): C 173.549 173.549 173.714 -0.165 RESID 72 (G): CA 45.638 45.638 45.610 0.028 RESID 72 (G): H 8.641 8.641 8.026 0.615 RESID 73 (K): N 119.884 119.884 119.022 0.862 RESID 73 (K): HA 4.553 4.553 4.502 0.051 RESID 73 (K): C 175.750 175.750 175.245 0.505 RESID 73 (K): CA 54.658 54.658 54.923 -0.265 RESID 73 (K): CB 33.741 33.741 33.928 -0.187 RESID 73 (K): H 7.738 7.738 7.825 -0.087 RESID 74 (N): HA 4.520 4.520 5.013 -0.493 RESID 74 (N): C 174.680 174.680 174.902 -0.222 RESID 74 (N): CA 54.232 54.232 53.117 1.115 RESID 74 (N): CB 39.327 39.327 38.849 0.478 RESID 75 (E): N 124.834 124.834 127.454 -2.620 RESID 75 (E): HA 4.598 4.598 4.488 0.110 RESID 75 (E): C 174.547 174.547 175.499 -0.952 RESID 75 (E): CA 54.887 54.887 55.204 -0.317 RESID 75 (E): CB 32.908 32.908 33.444 -0.536 RESID 75 (E): H 8.835 8.835 8.130 0.705 RESID 76 (N): N 121.549 121.549 123.166 -1.617 RESID 76 (N): HA 4.675 4.675 4.773 -0.098 RESID 76 (N): C 175.670 175.670 176.014 -0.344 RESID 76 (N): CA 54.120 54.120 54.079 0.041 RESID 76 (N): CB 39.042 39.042 38.682 0.360 RESID 76 (N): H 8.580 8.580 8.701 -0.121 RESID 77 (L): N 125.808 125.808 123.213 2.595 RESID 77 (L): HA 4.107 4.107 4.621 -0.514 RESID 77 (L): C 178.104 178.104 177.044 1.060 RESID 77 (L): CA 55.991 55.991 53.872 2.119 RESID 77 (L): CB 42.384 42.384 42.284 0.100 RESID 77 (L): H 8.610 8.610 8.263 0.347 RESID 78 (E): HA 4.016 4.016 4.207 -0.191 RESID 78 (E): C 176.833 176.833 177.451 -0.618 RESID 78 (E): CA 59.650 59.650 58.711 0.939 RESID 78 (E): CB 29.684 29.684 28.575 1.109 RESID 79 (N): N 114.719 114.719 116.652 -1.933 RESID 79 (N): HA 4.564 4.564 4.414 0.150 RESID 79 (N): C 175.510 175.510 176.122 -0.612 RESID 79 (N): CA 54.392 54.392 55.036 -0.644 RESID 79 (N): CB 38.718 38.718 37.528 1.190 RESID 79 (N): H 8.257 8.257 8.499 -0.242 RESID 80 (K): N 118.906 118.906 120.427 -1.521 RESID 80 (K): HA 4.293 4.293 4.129 0.164 RESID 80 (K): C 175.748 175.748 176.462 -0.714 RESID 80 (K): CA 57.765 57.765 57.659 0.106 RESID 80 (K): CB 34.345 34.345 33.169 1.176 RESID 80 (K): H 7.818 7.818 7.733 0.085 RESID 81 (L): HA 4.150 4.150 4.332 -0.182 RESID 81 (L): C 174.688 174.688 174.790 -0.102 RESID 81 (L): CA 54.522 54.522 53.671 0.851 RESID 81 (L): CB 43.063 43.063 44.236 -1.173 RESID 82 (K): HA 4.169 4.169 4.165 0.004 RESID 82 (K): C 175.701 175.701 175.679 0.022 RESID 82 (K): CA 56.168 56.168 56.202 -0.034 RESID 82 (K): CB 30.017 30.017 31.041 -1.024 RESID 83 (L): N 120.762 120.762 126.189 -5.427 RESID 83 (L): HA 4.420 4.420 4.279 0.141 RESID 83 (L): C 177.184 177.184 177.381 -0.197 RESID 83 (L): CA 55.219 55.219 55.111 0.109 RESID 83 (L): CB 42.311 42.311 42.629 -0.318 RESID 83 (L): H 7.485 7.485 7.824 -0.339 RESID 84 (T): N 110.955 110.955 115.443 -4.488 RESID 84 (T): HA 4.712 4.712 4.561 0.151 RESID 84 (T): C 173.001 173.001 173.862 -0.861 RESID 84 (T): CA 59.883 59.883 60.758 -0.875 RESID 84 (T): CB 71.825 71.825 72.103 -0.278 RESID 84 (T): H 8.519 8.519 8.302 0.217 RESID 85 (N): N 117.589 117.589 116.955 0.634 RESID 85 (N): HA 4.146 4.146 4.405 -0.259 RESID 85 (N): C 173.572 173.572 174.378 -0.806 RESID 85 (N): CA 54.319 54.319 53.907 0.412 RESID 85 (N): CB 38.908 38.908 37.069 1.839 RESID 85 (N): H 8.850 8.850 8.762 0.088 RESID 86 (I): HA 4.292 4.292 4.230 0.062 RESID 86 (I): C 177.346 177.346 176.020 1.326 RESID 86 (I): CA 62.807 62.807 61.547 1.260 RESID 86 (I): CB 38.699 38.699 38.870 -0.171 RESID 87 (I): N 131.807 131.807 129.074 2.733 RESID 87 (I): HA 4.255 4.255 4.511 -0.256 RESID 87 (I): C 174.493 174.493 174.460 0.033 RESID 87 (I): CA 60.152 60.152 59.977 0.175 RESID 87 (I): CB 41.110 41.110 39.178 1.932 RESID 87 (I): H 9.166 9.166 8.533 0.633 RESID 88 (M): HA 4.017 4.017 4.559 -0.542 RESID 88 (M): C 173.613 173.613 174.279 -0.666 RESID 88 (M): CA 53.287 53.287 54.708 -1.421 RESID 88 (M): CB 33.478 33.478 34.412 -0.934 RESID 89 (D): HA 4.697 4.697 4.759 -0.062 RESID 89 (D): C 176.750 176.750 175.882 0.868 RESID 89 (D): CA 52.101 52.101 52.120 -0.019 RESID 89 (D): CB 40.191 40.191 41.789 -1.598 RESID 90 (H): HA 4.441 4.441 4.320 0.121 RESID 90 (H): C 175.625 175.625 176.229 -0.604 RESID 90 (H): CA 58.254 58.254 58.902 -0.648 RESID 90 (H): CB 28.579 28.579 30.091 -1.512 RESID 91 (Y): HA 4.440 4.440 4.238 0.202 RESID 91 (Y): C 177.915 177.915 175.528 2.387 RESID 91 (Y): CA 60.760 60.760 60.865 -0.106 RESID 91 (Y): CB 38.067 38.067 38.744 -0.677 RESID 92 (N): N 113.661 113.661 113.312 0.349 RESID 92 (N): HA 4.773 4.773 4.551 0.222 RESID 92 (N): C 174.762 174.762 174.478 0.284 RESID 92 (N): CA 52.615 52.615 52.821 -0.206 RESID 92 (N): CB 39.282 39.282 39.203 0.079 RESID 92 (N): H 7.713 7.713 8.030 -0.317 RESID 93 (N): N 125.176 125.176 114.741 10.435 RESID 93 (N): HA 4.709 4.709 4.344 0.365 RESID 93 (N): C 172.729 172.729 172.960 -0.231 RESID 93 (N): CA 52.735 52.735 54.639 -1.904 RESID 93 (N): CB 37.961 37.961 36.766 1.195 RESID 93 (N): H 7.804 7.804 7.845 -0.041 RESID 94 (T): N 109.900 109.900 111.325 -1.425 RESID 94 (T): HA 4.852 4.852 4.952 -0.100 RESID 94 (T): C 170.824 170.824 171.638 -0.814 RESID 94 (T): CA 61.817 61.817 60.073 1.744 RESID 94 (T): CB 71.074 71.074 71.116 -0.042 RESID 94 (T): H 7.654 7.654 7.425 0.229 RESID 95 (F): N 126.721 126.721 123.681 3.040 RESID 95 (F): HA 5.108 5.108 5.362 -0.254 RESID 95 (F): C 174.143 174.143 174.249 -0.106 RESID 95 (F): CA 55.569 55.569 55.572 -0.003 RESID 95 (F): CB 42.793 42.793 42.806 -0.013 RESID 95 (F): H 8.166 8.166 7.681 0.485 RESID 96 (Y): N 115.709 115.709 120.079 -4.370 RESID 96 (Y): HA 6.067 6.067 5.534 0.533 RESID 96 (Y): C 175.734 175.734 175.129 0.605 RESID 96 (Y): CA 56.432 56.432 56.644 -0.212 RESID 96 (Y): CB 44.167 44.167 42.895 1.272 RESID 96 (Y): H 9.149 9.149 8.671 0.478 RESID 97 (S): N 109.503 109.503 114.732 -5.229 RESID 97 (S): HA 4.430 4.430 4.964 -0.534 RESID 97 (S): C 170.684 170.684 173.035 -2.351 RESID 97 (S): CA 59.324 59.324 57.848 1.476 RESID 97 (S): CB 66.341 66.341 66.746 -0.405 RESID 97 (S): H 8.921 8.921 9.290 -0.369 RESID 98 (R): HA 5.394 5.394 4.786 0.608 RESID 98 (R): C 175.850 175.850 174.991 0.859 RESID 98 (R): CA 54.176 54.176 55.016 -0.840 RESID 98 (R): CB 33.127 33.127 32.774 0.353 RESID 99 (L): HA 4.330 4.330 4.719 -0.389 RESID 99 (L): CA 53.806 53.806 52.270 1.536 RESID 99 (L): CB 40.903 40.903 41.870 -0.967 RESID 100 (P): HA 4.676 4.676 4.355 0.321 RESID 100 (P): C 175.744 175.744 176.960 -1.216 RESID 100 (P): CA 62.289 62.289 63.023 -0.734 RESID 100 (P): CB 32.786 32.786 32.685 0.101 RESID 101 (S): HA 4.126 4.126 4.395 -0.269 RESID 101 (S): C 173.214 173.214 173.855 -0.641 RESID 101 (S): CA 60.265 60.265 59.843 0.422 RESID 101 (S): CB 63.660 63.660 63.524 0.136 RESID 102 (L): N 121.389 121.389 122.282 -0.893 RESID 102 (L): HA 4.532 4.532 4.583 -0.051 RESID 102 (L): C 175.187 175.187 175.305 -0.118 RESID 102 (L): CA 54.686 54.686 54.528 0.158 RESID 102 (L): CB 44.380 44.380 44.048 0.332 RESID 102 (L): H 7.179 7.179 7.415 -0.236 RESID 103 (I): HA 4.443 4.443 4.534 -0.091 RESID 103 (I): C 175.490 175.490 175.581 -0.091 RESID 103 (I): CA 59.909 59.909 61.371 -1.462 RESID 103 (I): CB 39.678 39.678 38.943 0.735 RESID 104 (S): N 120.807 120.807 119.980 0.827 RESID 104 (S): HA 4.581 4.581 4.595 -0.014 RESID 104 (S): C 173.234 173.234 174.005 -0.771 RESID 104 (S): CA 58.166 58.166 57.772 0.394 RESID 104 (S): CB 64.341 64.341 64.168 0.173 RESID 104 (S): H 8.471 8.471 8.446 0.025 RESID 105 (D): N 119.103 119.103 121.990 -2.887 RESID 105 (D): HA 4.649 4.649 4.781 -0.132 RESID 105 (D): C 174.991 174.991 175.608 -0.617 RESID 105 (D): CA 53.734 53.734 53.653 0.081 RESID 105 (D): CB 42.477 42.477 41.477 1.000 RESID 105 (D): H 8.060 8.060 8.021 0.039 RESID 106 (N): N 116.036 116.036 117.253 -1.217 RESID 106 (N): HA 4.735 4.735 4.816 -0.081 RESID 106 (N): C 174.308 174.308 175.409 -1.101 RESID 106 (N): CA 53.780 53.780 52.332 1.448 RESID 106 (N): CB 39.022 39.022 38.117 0.905 RESID 106 (N): H 8.389 8.389 8.616 -0.227 RESID 107 (W): N 119.645 119.645 120.607 -0.962 RESID 107 (W): HA 4.829 4.829 4.761 0.068 RESID 107 (W): C 174.949 174.949 174.641 0.308 RESID 107 (W): CA 56.192 56.192 55.941 0.251 RESID 107 (W): CB 32.213 32.213 29.562 2.651 RESID 107 (W): H 7.846 7.846 7.723 0.123 RESID 108 (K): HA 5.462 5.462 4.725 0.737 RESID 108 (K): C 174.986 174.986 174.716 0.270 RESID 108 (K): CA 56.196 56.196 55.287 0.909 RESID 108 (K): CB 36.215 36.215 36.076 0.139 RESID 109 (F): HA 5.545 5.545 5.359 0.186 RESID 109 (F): C 172.950 172.950 172.596 0.354 RESID 109 (F): CA 56.420 56.420 56.673 -0.253 RESID 109 (F): CB 41.891 41.891 42.259 -0.368 RESID 110 (F): N 115.390 115.390 114.339 1.051 RESID 110 (F): HA 6.032 6.032 5.177 0.855 RESID 110 (F): C 173.892 173.892 173.621 0.271 RESID 110 (F): CA 56.232 56.232 55.377 0.855 RESID 110 (F): CB 43.366 43.366 40.934 2.432 RESID 110 (F): H 9.267 9.267 7.716 1.551 RESID 111 (C): N 116.463 116.463 117.321 -0.858 RESID 111 (C): HA 5.061 5.061 4.870 0.191 RESID 111 (C): C 171.900 171.900 172.955 -1.055 RESID 111 (C): CA 53.852 53.852 57.822 -3.970 RESID 111 (C): CB 47.830 47.830 31.397 16.433 RESID 111 (C): H 9.274 9.274 8.776 0.498 RESID 112 (V): HA 5.202 5.202 5.177 0.025 RESID 112 (V): C 175.041 175.041 174.364 0.677 RESID 112 (V): CA 60.443 60.443 60.428 0.015 RESID 112 (V): CB 36.577 36.577 36.277 0.300 RESID 112 (V): H 9.605 9.605 8.437 1.168 RESID 113 (C): HA 5.760 5.760 5.542 0.218 RESID 113 (C): C 173.601 173.601 173.671 -0.070 RESID 113 (C): CA 52.821 52.821 57.430 -4.609 RESID 113 (C): CB 43.946 43.946 29.039 14.907 RESID 114 (S): N 117.968 117.968 118.438 -0.470 RESID 114 (S): HA 5.093 5.093 5.026 0.067 RESID 114 (S): C 172.267 172.267 172.633 -0.366 RESID 114 (S): CA 56.677 56.677 58.040 -1.363 RESID 114 (S): CB 66.795 66.795 65.995 0.800 RESID 114 (S): H 9.250 9.250 9.300 -0.050 RESID 115 (K): HA 4.106 4.106 4.429 -0.323 RESID 115 (K): C 174.527 174.527 174.234 0.293 RESID 115 (K): CA 55.922 55.922 55.452 0.470 RESID 115 (K): CB 34.009 34.009 36.117 -2.108 RESID 115 (K): H 8.705 8.705 8.409 0.296 RESID 116 (D): HA 4.191 4.191 4.517 -0.326 RESID 116 (D): C 176.002 176.002 176.692 -0.690 RESID 116 (D): CA 56.314 56.314 55.271 1.043 RESID 116 (D): CB 40.447 40.447 40.956 -0.509 RESID 117 (N): N 116.913 116.913 118.544 -1.631 RESID 117 (N): HA 4.439 4.439 4.308 0.131 RESID 117 (N): C 174.246 174.246 173.585 0.661 RESID 117 (N): CA 54.433 54.433 54.232 0.201 RESID 117 (N): CB 38.182 38.182 38.077 0.105 RESID 117 (N): H 8.752 8.752 8.668 0.084 RESID 118 (E): N 116.615 116.615 118.321 -1.706 RESID 118 (E): HA 4.760 4.760 4.440 0.320 RESID 118 (E): C 177.397 177.397 175.569 1.828 RESID 118 (E): CA 54.309 54.309 55.455 -1.146 RESID 118 (E): CB 31.091 31.091 32.885 -1.794 RESID 118 (E): H 7.819 7.819 8.231 -0.412 RESID 119 (K): HA 4.165 4.165 4.172 -0.007 RESID 119 (K): C 177.626 177.626 176.428 1.198 RESID 119 (K): CA 57.540 57.540 57.049 0.491 RESID 119 (K): CB 32.845 32.845 32.955 -0.110 RESID 120 (K): HA 4.305 4.305 4.527 -0.222 RESID 120 (K): C 174.312 174.312 175.453 -1.141 RESID 120 (K): CA 57.106 57.106 55.556 1.550 RESID 120 (K): CB 33.188 33.188 34.207 -1.019 RESID 121 (L): HA 4.559 4.559 4.336 0.223 RESID 121 (L): C 174.893 174.893 175.032 -0.139 RESID 121 (L): CA 52.604 52.604 53.537 -0.933 RESID 121 (L): CB 39.606 39.606 42.747 -3.141 RESID 122 (V): HA 4.361 4.361 4.656 -0.295 RESID 122 (V): C 173.909 173.909 174.362 -0.453 RESID 122 (V): CA 62.028 62.028 61.186 0.842 RESID 122 (V): CB 33.594 33.594 33.960 -0.366 RESID 123 (F): HA 5.175 5.175 4.890 0.285 RESID 123 (F): C 173.230 173.230 173.050 0.180 RESID 123 (F): CA 56.314 56.314 56.097 0.217 RESID 123 (F): CB 40.832 40.832 41.911 -1.079 RESID 124 (T): N 121.688 121.688 123.302 -1.614 RESID 124 (T): HA 4.885 4.885 4.646 0.239 RESID 124 (T): C 170.874 170.874 172.198 -1.324 RESID 124 (T): CA 60.087 60.087 59.828 0.259 RESID 124 (T): CB 70.942 70.942 71.167 -0.225 RESID 124 (T): H 8.493 8.493 8.178 0.315 RESID 125 (V): N 125.781 125.781 120.405 5.376 RESID 125 (V): HA 4.516 4.516 5.064 -0.548 RESID 125 (V): C 173.796 173.796 172.971 0.825 RESID 125 (V): CA 59.792 59.792 58.574 1.218 RESID 125 (V): CB 33.234 33.234 35.404 -2.170 RESID 125 (V): H 8.275 8.275 7.867 0.408 RESID 126 (E): HA 4.889 4.889 4.898 -0.009 RESID 126 (E): C 173.519 173.519 174.415 -0.896 RESID 126 (E): CA 53.966 53.966 53.895 0.071 RESID 126 (E): CB 32.962 32.962 33.737 -0.775 RESID 126 (E): H 8.262 8.262 7.971 0.291 N HA C CA CB H RESID 3 (V): ----- -0.254 0.324 0.584 -0.429 ----- RESID 4 (K): 1.451 0.033 -0.965 0.839 0.166 0.117 RESID 5 (G): 0.286 ----- 1.503 0.860 ----- 0.015 RESID 6 (C): -5.825 0.078 -2.326 -2.384 21.822 -1.638 RESID 7 (D): ----- -0.355 -0.078 -0.002 -0.414 ----- RESID 8 (F): ----- 0.332 -1.858 0.590 0.299 ----- RESID 9 (T): -7.056 0.122 -0.023 -0.707 0.336 0.156 RESID 10 (T): 3.545 -0.008 -2.806 -0.927 -3.897 -0.522 RESID 11 (S): -1.997 -0.368 0.275 -0.789 -0.001 -0.775 RESID 12 (E): 3.602 0.124 0.189 -1.124 -1.692 0.209 RESID 13 (S): -5.762 -0.635 2.149 1.301 -0.311 -0.776 RESID 14 (T): -1.579 0.085 -0.445 -1.480 0.140 0.152 RESID 15 (I): 7.600 -0.182 1.401 1.766 2.242 0.281 RESID 16 (F): -2.303 -0.067 0.917 0.775 0.329 0.329 RESID 17 (S): -2.250 -0.423 -0.107 0.455 -0.647 -0.092 RESID 18 (K): 1.457 0.274 -0.758 0.463 0.396 0.548 RESID 19 (G): 0.649 ----- -0.286 -0.100 ----- 0.179 RESID 20 (Y): 0.507 -0.126 -1.265 0.261 0.623 -0.664 RESID 21 (S): -0.841 -0.187 -0.062 0.898 0.530 0.246 RESID 22 (I): 0.228 0.330 0.580 -1.436 0.070 -0.070 RESID 23 (N): ----- 0.057 -0.774 -0.437 0.188 ----- RESID 24 (E): -0.573 0.231 -0.286 -1.147 0.945 0.270 RESID 25 (I): ----- 0.322 -0.869 -1.359 0.180 ----- RESID 26 (S): 1.536 0.466 -1.750 -1.693 0.796 -0.048 RESID 27 (N): -1.180 0.226 1.243 0.932 1.339 -0.131 RESID 28 (K): -4.261 -0.004 1.000 -0.188 1.019 -0.474 RESID 29 (S): ----- -0.120 0.263 -0.622 -0.317 ----- RESID 30 (S): 0.769 -0.177 -0.718 0.031 -0.479 -0.128 RESID 31 (N): -0.657 0.113 0.892 -0.596 0.137 -0.036 RESID 32 (N): 4.085 -0.236 1.352 0.430 -2.121 0.176 RESID 33 (Q): -2.077 -0.053 0.911 -1.383 -1.906 -0.340 RESID 34 (Q): ----- -0.116 1.162 -0.329 -0.622 -0.113 RESID 35 (D): ----- -0.573 0.952 1.097 -1.019 0.356 RESID 36 (I): -3.120 -0.212 -0.587 1.557 -0.044 -0.048 RESID 37 (V): ----- -0.354 -0.833 0.790 -0.958 ----- RESID 38 (C): ----- 0.036 -2.467 -2.952 23.236 ----- RESID 39 (T): 0.234 0.032 0.622 -0.964 0.534 -0.309 RESID 40 (V): 3.807 -0.343 -0.057 0.284 -0.126 0.794 RESID 41 (K): ----- 0.120 -0.484 -0.722 -1.664 ----- RESID 42 (A): ----- -0.192 -0.507 0.149 0.768 ----- RESID 43 (H): ----- -0.043 -2.022 -2.233 -2.518 0.046 RESID 44 (A): ----- -0.153 0.170 -0.564 -0.136 0.184 RESID 45 (N): -1.830 -0.517 -0.635 1.668 -1.671 -0.938 RESID 46 (D): 0.059 -0.224 -0.419 1.839 0.136 -0.046 RESID 47 (L): 1.588 0.541 -1.060 -0.244 0.749 -0.481 RESID 48 (I): ----- 0.626 0.532 -0.063 2.970 ----- RESID 49 (G): -8.461 ----- -2.259 2.214 ----- -0.594 RESID 50 (F): -1.670 0.544 -0.045 -0.816 0.489 0.474 RESID 51 (K): -1.195 0.174 1.700 -0.530 0.648 -0.044 RESID 52 (C): ----- -0.116 ----- -4.668 11.011 ----- RESID 53 (P): ----- -0.037 0.648 -0.833 -1.120 ----- RESID 54 (S): ----- -0.124 -0.260 1.056 -0.104 ----- RESID 55 (N): -2.176 -0.178 0.409 0.242 -1.851 0.432 RESID 56 (Y): 1.639 0.106 1.008 -0.629 -2.114 -0.166 RESID 57 (S): 1.624 0.112 -0.233 1.139 0.740 0.966 RESID 58 (V): 1.855 0.329 -0.357 0.304 0.562 -0.308 RESID 59 (E): ----- -0.213 ----- -0.457 -0.252 ----- RESID 60 (P): ----- 0.079 0.333 -0.311 1.531 ----- RESID 61 (H): ----- -0.235 -0.314 0.506 -2.591 ----- RESID 62 (D): ----- 0.405 ----- -1.907 -0.935 ----- RESID 63 (C): 2.316 -0.443 -3.418 -0.647 13.186 -1.768 RESID 64 (F): -0.906 -0.262 -0.117 0.217 3.286 0.279 RESID 65 (V): -0.790 0.233 0.948 1.151 -0.650 1.131 RESID 66 (S): 3.036 0.564 1.448 -0.228 1.994 0.078 RESID 67 (A): -11.740 -0.218 0.637 0.497 2.941 1.620 RESID 68 (F): -0.742 -0.106 -0.025 0.555 -0.427 -0.059 RESID 69 (N): -3.440 0.129 -0.571 -1.530 0.126 -0.519 RESID 70 (L): -2.714 -0.134 0.731 -0.194 -0.293 -0.409 RESID 71 (S): 1.043 0.077 -0.455 0.095 0.705 0.036 RESID 72 (G): 1.713 ----- -0.165 0.028 ----- 0.615 RESID 73 (K): 0.862 0.051 0.505 -0.265 -0.187 -0.087 RESID 74 (N): ----- -0.493 -0.222 1.115 0.478 ----- RESID 75 (E): -2.620 0.110 -0.952 -0.317 -0.536 0.705 RESID 76 (N): -1.617 -0.098 -0.344 0.041 0.360 -0.121 RESID 77 (L): 2.595 -0.514 1.060 2.119 0.100 0.347 RESID 78 (E): ----- -0.191 -0.618 0.939 1.109 ----- RESID 79 (N): -1.933 0.150 -0.612 -0.644 1.190 -0.242 RESID 80 (K): -1.521 0.164 -0.714 0.106 1.176 0.085 RESID 81 (L): ----- -0.182 -0.102 0.851 -1.173 ----- RESID 82 (K): ----- 0.004 0.022 -0.034 -1.024 ----- RESID 83 (L): -5.427 0.141 -0.197 0.109 -0.318 -0.339 RESID 84 (T): -4.488 0.151 -0.861 -0.875 -0.278 0.217 RESID 85 (N): 0.634 -0.259 -0.806 0.412 1.839 0.088 RESID 86 (I): ----- 0.062 1.326 1.260 -0.171 ----- RESID 87 (I): 2.733 -0.256 0.033 0.175 1.932 0.633 RESID 88 (M): ----- -0.542 -0.666 -1.421 -0.934 ----- RESID 89 (D): ----- -0.062 0.868 -0.019 -1.598 ----- RESID 90 (H): ----- 0.121 -0.604 -0.648 -1.512 ----- RESID 91 (Y): ----- 0.202 2.387 -0.106 -0.677 ----- RESID 92 (N): 0.349 0.222 0.284 -0.206 0.079 -0.317 RESID 93 (N): 10.435 0.365 -0.231 -1.904 1.195 -0.041 RESID 94 (T): -1.425 -0.100 -0.814 1.744 -0.042 0.229 RESID 95 (F): 3.040 -0.254 -0.106 -0.003 -0.013 0.485 RESID 96 (Y): -4.370 0.533 0.605 -0.212 1.272 0.478 RESID 97 (S): -5.229 -0.534 -2.351 1.476 -0.405 -0.369 RESID 98 (R): ----- 0.608 0.859 -0.840 0.353 ----- RESID 99 (L): ----- -0.389 ----- 1.536 -0.967 ----- RESID 100 (P): ----- 0.321 -1.216 -0.734 0.101 ----- RESID 101 (S): ----- -0.269 -0.641 0.422 0.136 ----- RESID 102 (L): -0.893 -0.051 -0.118 0.158 0.332 -0.236 RESID 103 (I): ----- -0.091 -0.091 -1.462 0.735 ----- RESID 104 (S): 0.827 -0.014 -0.771 0.394 0.173 0.025 RESID 105 (D): -2.887 -0.132 -0.617 0.081 1.000 0.039 RESID 106 (N): -1.217 -0.081 -1.101 1.448 0.905 -0.227 RESID 107 (W): -0.962 0.068 0.308 0.251 2.651 0.123 RESID 108 (K): ----- 0.737 0.270 0.909 0.139 ----- RESID 109 (F): ----- 0.186 0.354 -0.253 -0.368 ----- RESID 110 (F): 1.051 0.855 0.271 0.855 2.432 1.551 RESID 111 (C): -0.858 0.191 -1.055 -3.970 16.433 0.498 RESID 112 (V): ----- 0.025 0.677 0.015 0.300 1.168 RESID 113 (C): ----- 0.218 -0.070 -4.609 14.907 ----- RESID 114 (S): -0.470 0.067 -0.366 -1.363 0.800 -0.050 RESID 115 (K): ----- -0.323 0.293 0.470 -2.108 0.296 RESID 116 (D): ----- -0.326 -0.690 1.043 -0.509 ----- RESID 117 (N): -1.631 0.131 0.661 0.201 0.105 0.084 RESID 118 (E): -1.706 0.320 1.828 -1.146 -1.794 -0.412 RESID 119 (K): ----- -0.007 1.198 0.491 -0.110 ----- RESID 120 (K): ----- -0.222 -1.141 1.550 -1.019 ----- RESID 121 (L): ----- 0.223 -0.139 -0.933 -3.141 ----- RESID 122 (V): ----- -0.295 -0.453 0.842 -0.366 ----- RESID 123 (F): ----- 0.285 0.180 0.217 -1.079 ----- RESID 124 (T): -1.614 0.239 -1.324 0.259 -0.225 0.315 RESID 125 (V): 5.376 -0.548 0.825 1.218 -2.170 0.408 RESID 126 (E): ----- -0.009 -0.896 0.071 -0.775 0.291 DATA CS_STAT_INFO N RMS: 3.369 ppm Count: 76 Average Difference: 0.572 +/- 3.342 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 129 Average Difference: -0.006 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 121 Average Difference: 0.118 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 125 Average Difference: 0.088 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 4.043 ppm Count: 121 Average Difference: -0.780 +/- 3.984 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 83 Average Difference: -0.046 +/- 0.543 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.332 -0.163 RESID 2 (K): C 176.160 176.160 175.809 0.351 RESID 2 (K): CA 55.965 55.965 55.648 0.317 RESID 2 (K): CB 33.265 33.265 33.326 -0.061 RESID 3 (V): HA 3.913 3.913 4.194 -0.281 RESID 3 (V): C 175.820 175.820 175.578 0.242 RESID 3 (V): CA 62.488 62.488 61.224 1.264 RESID 3 (V): CB 32.780 32.780 33.255 -0.475 RESID 4 (K): N 129.029 129.029 127.883 1.146 RESID 4 (K): HA 4.507 4.507 4.403 0.104 RESID 4 (K): C 174.923 174.923 175.711 -0.788 RESID 4 (K): CA 57.303 57.303 56.879 0.424 RESID 4 (K): CB 32.251 32.251 32.214 0.037 RESID 4 (K): H 8.507 8.507 8.449 0.058 RESID 5 (G): N 110.242 110.242 110.402 -0.160 RESID 5 (G): C 173.333 173.333 171.945 1.388 RESID 5 (G): CA 46.264 46.264 45.443 0.821 RESID 5 (G): H 8.138 8.138 8.027 0.111 RESID 6 (C): N 114.306 114.306 120.655 -6.349 RESID 6 (C): HA 5.251 5.251 5.160 0.091 RESID 6 (C): C 170.891 170.891 173.421 -2.530 RESID 6 (C): CA 54.850 54.850 57.233 -2.383 RESID 6 (C): CB 51.150 51.150 28.962 22.188 RESID 6 (C): H 6.750 6.750 8.519 -1.769 RESID 7 (D): HA 4.748 4.748 4.915 -0.167 RESID 7 (D): C 175.607 175.607 175.664 -0.057 RESID 7 (D): CA 52.238 52.238 52.275 -0.037 RESID 7 (D): CB 41.617 41.617 41.761 -0.144 RESID 8 (F): HA 4.877 4.877 4.552 0.325 RESID 8 (F): C 173.972 173.972 175.831 -1.859 RESID 8 (F): CA 59.455 59.455 58.812 0.643 RESID 8 (F): CB 39.219 39.219 39.091 0.128 RESID 9 (T): N 105.421 105.421 112.531 -7.110 RESID 9 (T): HA 4.611 4.611 4.451 0.160 RESID 9 (T): C 174.505 174.505 174.526 -0.021 RESID 9 (T): CA 61.988 61.988 63.281 -1.293 RESID 9 (T): CB 70.385 70.385 70.330 0.055 RESID 9 (T): H 8.996 8.996 8.313 0.683 RESID 10 (T): N 118.757 118.757 116.115 2.642 RESID 10 (T): HA 4.526 4.526 4.612 -0.086 RESID 10 (T): C 171.202 171.202 174.317 -3.115 RESID 10 (T): CA 60.774 60.774 61.217 -0.443 RESID 10 (T): CB 68.040 68.040 72.093 -4.053 RESID 10 (T): H 7.199 7.199 7.359 -0.160 RESID 11 (S): N 117.117 117.117 119.616 -2.499 RESID 11 (S): HA 3.907 3.907 4.284 -0.377 RESID 11 (S): C 174.988 174.988 175.040 -0.052 RESID 11 (S): CA 59.563 59.563 60.943 -1.380 RESID 11 (S): CB 63.599 63.599 63.516 0.083 RESID 11 (S): H 7.997 7.997 8.733 -0.736 RESID 12 (E): N 125.013 125.013 120.824 4.189 RESID 12 (E): HA 4.565 4.565 4.455 0.110 RESID 12 (E): C 175.108 175.108 175.135 -0.027 RESID 12 (E): CA 54.259 54.259 55.536 -1.277 RESID 12 (E): CB 28.928 28.928 28.203 0.725 RESID 12 (E): H 8.375 8.375 8.183 0.192 RESID 13 (S): N 114.959 114.959 116.219 -1.260 RESID 13 (S): HA 4.130 4.130 4.530 -0.400 RESID 13 (S): C 176.833 176.833 175.281 1.552 RESID 13 (S): CA 58.707 58.707 58.629 0.078 RESID 13 (S): CB 63.598 63.598 64.520 -0.922 RESID 13 (S): H 7.879 7.879 7.961 -0.082 RESID 14 (T): N 117.688 117.688 117.152 0.536 RESID 14 (T): HA 4.348 4.348 4.399 -0.051 RESID 14 (T): C 174.550 174.550 176.417 -1.867 RESID 14 (T): CA 62.435 62.435 63.784 -1.349 RESID 14 (T): CB 69.114 69.114 69.352 -0.238 RESID 14 (T): H 8.978 8.978 8.778 0.200 RESID 15 (I): N 118.851 118.851 116.356 2.495 RESID 15 (I): HA 4.038 4.038 4.159 -0.121 RESID 15 (I): C 175.389 175.389 174.181 1.208 RESID 15 (I): CA 62.700 62.700 61.539 1.161 RESID 15 (I): CB 41.447 41.447 37.672 3.775 RESID 15 (I): H 7.947 7.947 8.043 -0.096 RESID 16 (F): N 116.409 116.409 118.707 -2.298 RESID 16 (F): HA 5.518 5.518 5.240 0.278 RESID 16 (F): C 176.700 176.700 175.888 0.812 RESID 16 (F): CA 57.462 57.462 56.923 0.539 RESID 16 (F): CB 42.712 42.712 41.232 1.480 RESID 16 (F): H 7.792 7.792 7.448 0.344 RESID 17 (S): N 114.126 114.126 117.288 -3.162 RESID 17 (S): HA 3.984 3.984 4.371 -0.387 RESID 17 (S): C 174.203 174.203 174.828 -0.625 RESID 17 (S): CA 61.176 61.176 60.758 0.418 RESID 17 (S): CB 63.438 63.438 63.785 -0.347 RESID 17 (S): H 8.666 8.666 8.912 -0.246 RESID 18 (K): N 122.828 122.828 120.701 2.127 RESID 18 (K): HA 4.758 4.758 4.585 0.173 RESID 18 (K): C 174.029 174.029 175.061 -1.032 RESID 18 (K): CA 55.661 55.661 54.572 1.089 RESID 18 (K): CB 35.049 35.049 34.866 0.183 RESID 18 (K): H 8.031 8.031 7.648 0.383 RESID 19 (G): N 112.051 112.051 109.202 2.849 RESID 19 (G): C 172.307 172.307 172.629 -0.322 RESID 19 (G): CA 44.946 44.946 44.819 0.127 RESID 19 (G): H 8.092 8.092 8.114 -0.022 RESID 20 (Y): N 120.060 120.060 120.583 -0.523 RESID 20 (Y): HA 4.570 4.570 4.663 -0.093 RESID 20 (Y): C 173.557 173.557 174.400 -0.843 RESID 20 (Y): CA 57.512 57.512 57.375 0.137 RESID 20 (Y): CB 43.091 43.091 42.491 0.600 RESID 20 (Y): H 7.968 7.968 8.963 -0.995 RESID 21 (S): N 115.201 115.201 114.885 0.316 RESID 21 (S): HA 4.562 4.562 4.644 -0.082 RESID 21 (S): C 176.172 176.172 176.429 -0.257 RESID 21 (S): CA 56.537 56.537 56.147 0.390 RESID 21 (S): CB 65.257 65.257 64.635 0.622 RESID 21 (S): H 8.761 8.761 8.363 0.398 RESID 22 (I): N 122.867 122.867 122.679 0.188 RESID 22 (I): HA 4.159 4.159 3.831 0.328 RESID 22 (I): C 177.561 177.561 176.961 0.600 RESID 22 (I): CA 62.713 62.713 63.916 -1.204 RESID 22 (I): CB 37.855 37.855 37.879 -0.024 RESID 22 (I): H 8.646 8.646 8.718 -0.072 RESID 23 (N): HA 4.545 4.545 4.473 0.072 RESID 23 (N): C 176.647 176.647 177.692 -1.045 RESID 23 (N): CA 55.506 55.506 56.359 -0.853 RESID 23 (N): CB 38.453 38.453 38.184 0.269 RESID 24 (E): N 118.601 118.601 119.075 -0.474 RESID 24 (E): HA 4.286 4.286 4.134 0.152 RESID 24 (E): C 177.998 177.998 178.263 -0.265 RESID 24 (E): CA 58.306 58.306 59.056 -0.750 RESID 24 (E): CB 30.658 30.658 29.498 1.160 RESID 24 (E): H 7.837 7.837 7.585 0.252 RESID 25 (I): HA 4.173 4.173 4.061 0.112 RESID 25 (I): C 176.641 176.641 177.714 -1.073 RESID 25 (I): CA 62.612 62.612 63.128 -0.516 RESID 25 (I): CB 38.360 38.360 37.963 0.397 RESID 26 (S): N 116.293 116.293 117.200 -0.907 RESID 26 (S): HA 4.663 4.663 4.434 0.229 RESID 26 (S): C 174.462 174.462 174.891 -0.429 RESID 26 (S): CA 58.392 58.392 60.359 -1.967 RESID 26 (S): CB 64.380 64.380 63.811 0.569 RESID 26 (S): H 7.813 7.813 8.092 -0.279 RESID 27 (N): N 121.919 121.919 122.286 -0.367 RESID 27 (N): HA 4.721 4.721 4.522 0.199 RESID 27 (N): C 175.869 175.869 174.575 1.294 RESID 27 (N): CA 54.010 54.010 53.324 0.686 RESID 27 (N): CB 38.640 38.640 38.160 0.480 RESID 27 (N): H 8.521 8.521 7.930 0.591 RESID 28 (K): N 121.697 121.697 124.188 -2.491 RESID 28 (K): HA 4.360 4.360 4.316 0.044 RESID 28 (K): C 176.952 176.952 176.478 0.474 RESID 28 (K): CA 56.967 56.967 56.981 -0.014 RESID 28 (K): CB 32.730 32.730 31.355 1.375 RESID 28 (K): H 8.367 8.367 8.324 0.043 RESID 29 (S): HA 4.498 4.498 4.615 -0.117 RESID 29 (S): C 174.741 174.741 174.768 -0.027 RESID 29 (S): CA 58.557 58.557 58.397 0.161 RESID 29 (S): CB 63.945 63.945 64.433 -0.488 RESID 30 (S): N 116.470 116.470 116.716 -0.246 RESID 30 (S): HA 4.429 4.429 4.696 -0.267 RESID 30 (S): C 174.467 174.467 175.427 -0.960 RESID 30 (S): CA 58.616 58.616 58.422 0.194 RESID 30 (S): CB 63.834 63.834 63.651 0.183 RESID 30 (S): H 8.140 8.140 8.011 0.129 RESID 31 (N): N 119.457 119.457 120.225 -0.768 RESID 31 (N): HA 4.697 4.697 4.562 0.135 RESID 31 (N): C 174.930 174.930 173.870 1.060 RESID 31 (N): CA 53.583 53.583 53.861 -0.278 RESID 31 (N): CB 38.733 38.733 38.255 0.478 RESID 31 (N): H 8.354 8.354 8.747 -0.393 RESID 32 (N): N 118.038 118.038 111.990 6.048 RESID 32 (N): HA 4.698 4.698 4.887 -0.189 RESID 32 (N): C 174.979 174.979 174.217 0.762 RESID 32 (N): CA 53.580 53.580 53.095 0.485 RESID 32 (N): CB 38.810 38.810 38.233 0.577 RESID 32 (N): H 8.218 8.218 7.774 0.444 RESID 33 (Q): N 119.603 119.603 120.270 -0.667 RESID 33 (Q): HA 4.353 4.353 4.521 -0.168 RESID 33 (Q): C 175.735 175.735 175.571 0.164 RESID 33 (Q): CA 55.883 55.883 56.224 -0.341 RESID 33 (Q): CB 29.131 29.131 30.494 -1.363 RESID 33 (Q): H 8.337 8.337 8.618 -0.281 RESID 34 (Q): HA 4.278 4.278 4.367 -0.089 RESID 34 (Q): C 175.170 175.170 174.795 0.375 RESID 34 (Q): CA 56.102 56.102 56.471 -0.369 RESID 34 (Q): CB 29.870 29.870 30.370 -0.500 RESID 34 (Q): H 8.087 8.087 8.298 -0.211 RESID 35 (D): HA 4.720 4.720 5.019 -0.299 RESID 35 (D): C 175.810 175.810 174.645 1.165 RESID 35 (D): CA 54.292 54.292 53.097 1.195 RESID 35 (D): CB 41.462 41.462 43.405 -1.943 RESID 35 (D): H 8.033 8.033 7.750 0.283 RESID 36 (I): N 122.378 122.378 124.161 -1.783 RESID 36 (I): HA 4.064 4.064 4.191 -0.127 RESID 36 (I): C 173.823 173.823 174.739 -0.916 RESID 36 (I): CA 60.506 60.506 59.180 1.326 RESID 36 (I): CB 37.712 37.712 37.386 0.326 RESID 36 (I): H 8.421 8.421 8.233 0.188 RESID 37 (V): HA 4.507 4.507 4.781 -0.274 RESID 37 (V): C 174.956 174.956 175.667 -0.711 RESID 37 (V): CA 61.535 61.535 60.892 0.643 RESID 37 (V): CB 32.932 32.932 33.956 -1.024 RESID 38 (C): HA 4.781 4.781 4.724 0.057 RESID 38 (C): C 172.106 172.106 174.410 -2.304 RESID 38 (C): CA 55.218 55.218 58.174 -2.956 RESID 38 (C): CB 49.957 49.957 26.728 23.229 RESID 39 (T): N 123.385 123.385 123.009 0.376 RESID 39 (T): HA 4.998 4.998 4.911 0.087 RESID 39 (T): C 174.687 174.687 174.046 0.641 RESID 39 (T): CA 61.514 61.514 62.978 -1.464 RESID 39 (T): CB 69.880 69.880 69.078 0.802 RESID 39 (T): H 8.229 8.229 8.603 -0.374 RESID 40 (V): N 125.782 125.782 122.281 3.501 RESID 40 (V): HA 4.280 4.280 4.721 -0.441 RESID 40 (V): C 173.622 173.622 174.100 -0.478 RESID 40 (V): CA 60.407 60.407 59.392 1.015 RESID 40 (V): CB 34.800 34.800 35.401 -0.601 RESID 40 (V): H 8.892 8.892 8.239 0.653 RESID 41 (K): HA 4.905 4.905 4.868 0.037 RESID 41 (K): C 175.624 175.624 175.917 -0.293 RESID 41 (K): CA 54.247 54.247 55.196 -0.949 RESID 41 (K): CB 31.902 31.902 34.011 -2.109 RESID 42 (A): HA 4.307 4.307 4.583 -0.276 RESID 42 (A): C 175.028 175.028 175.342 -0.314 RESID 42 (A): CA 51.544 51.544 51.146 0.398 RESID 42 (A): CB 22.233 22.233 20.860 1.373 RESID 43 (H): HA 4.779 4.779 4.787 -0.008 RESID 43 (H): C 172.767 172.767 175.380 -2.613 RESID 43 (H): CA 53.601 53.601 55.508 -1.907 RESID 43 (H): CB 31.299 31.299 33.876 -2.577 RESID 43 (H): H 8.722 8.722 8.620 0.102 RESID 44 (A): HA 4.040 4.040 4.131 -0.091 RESID 44 (A): C 178.087 178.087 177.548 0.539 RESID 44 (A): CA 53.862 53.862 54.240 -0.378 RESID 44 (A): CB 19.024 19.024 18.957 0.067 RESID 44 (A): H 8.468 8.468 8.034 0.434 RESID 45 (N): N 113.483 113.483 113.010 0.473 RESID 45 (N): HA 4.342 4.342 4.765 -0.423 RESID 45 (N): C 174.441 174.441 174.533 -0.092 RESID 45 (N): CA 55.328 55.328 53.259 2.069 RESID 45 (N): CB 38.679 38.679 39.318 -0.638 RESID 45 (N): H 7.356 7.356 8.512 -1.156 RESID 46 (D): N 120.941 120.941 120.265 0.676 RESID 46 (D): HA 4.591 4.591 4.757 -0.166 RESID 46 (D): C 175.724 175.724 175.915 -0.191 RESID 46 (D): CA 56.169 56.169 54.641 1.528 RESID 46 (D): CB 41.519 41.519 41.270 0.249 RESID 46 (D): H 7.959 7.959 8.247 -0.288 RESID 47 (L): N 123.735 123.735 121.504 2.231 RESID 47 (L): HA 4.976 4.976 4.414 0.562 RESID 47 (L): C 175.735 175.735 176.918 -1.183 RESID 47 (L): CA 54.691 54.691 54.908 -0.217 RESID 47 (L): CB 43.566 43.566 42.716 0.850 RESID 47 (L): H 8.156 8.156 8.548 -0.392 RESID 48 (I): HA 6.271 6.271 5.429 0.842 RESID 48 (I): C 175.979 175.979 175.421 0.558 RESID 48 (I): CA 58.953 58.953 59.358 -0.405 RESID 48 (I): CB 44.138 44.138 40.398 3.740 RESID 49 (G): N 102.726 102.726 111.922 -9.196 RESID 49 (G): C 169.506 169.506 171.909 -2.403 RESID 49 (G): CA 48.190 48.190 46.014 2.176 RESID 49 (G): H 7.900 7.900 8.562 -0.662 RESID 50 (F): N 111.884 111.884 113.631 -1.747 RESID 50 (F): HA 3.913 3.913 4.237 -0.324 RESID 50 (F): C 171.823 171.823 171.860 -0.037 RESID 50 (F): CA 55.727 55.727 56.538 -0.811 RESID 50 (F): CB 41.029 41.029 40.333 0.696 RESID 50 (F): H 8.248 8.248 7.690 0.558 RESID 51 (K): N 117.924 117.924 119.103 -1.179 RESID 51 (K): HA 5.384 5.384 5.215 0.169 RESID 51 (K): C 176.140 176.140 174.492 1.648 RESID 51 (K): CA 54.421 54.421 54.778 -0.357 RESID 51 (K): CB 37.920 37.920 36.987 0.933 RESID 51 (K): H 7.857 7.857 7.718 0.139 RESID 52 (C): HA 5.021 5.021 5.094 -0.073 RESID 52 (C): CA 52.191 52.191 56.805 -4.614 RESID 52 (C): CB 41.187 41.187 30.157 11.030 RESID 53 (P): HA 4.377 4.377 4.439 -0.062 RESID 53 (P): C 177.624 177.624 177.016 0.608 RESID 53 (P): CA 62.570 62.570 63.141 -0.571 RESID 53 (P): CB 31.256 31.256 32.356 -1.100 RESID 54 (S): HA 4.106 4.106 4.214 -0.108 RESID 54 (S): C 174.271 174.271 174.870 -0.599 RESID 54 (S): CA 61.221 61.221 60.375 0.846 RESID 54 (S): CB 63.243 63.243 63.325 -0.082 RESID 55 (N): N 115.116 115.116 117.042 -1.926 RESID 55 (N): HA 4.673 4.673 4.800 -0.127 RESID 55 (N): C 174.556 174.556 174.773 -0.217 RESID 55 (N): CA 53.864 53.864 53.625 0.239 RESID 55 (N): CB 36.924 36.924 38.634 -1.710 RESID 55 (N): H 8.712 8.712 8.526 0.186 RESID 56 (Y): N 120.489 120.489 119.542 0.947 RESID 56 (Y): HA 4.692 4.692 4.600 0.092 RESID 56 (Y): C 176.019 176.019 175.053 0.966 RESID 56 (Y): CA 57.469 57.469 57.777 -0.308 RESID 56 (Y): CB 38.698 38.698 41.083 -2.385 RESID 56 (Y): H 7.637 7.637 7.646 -0.009 RESID 57 (S): N 117.381 117.381 116.058 1.323 RESID 57 (S): HA 4.915 4.915 4.763 0.152 RESID 57 (S): C 173.649 173.649 173.798 -0.149 RESID 57 (S): CA 57.586 57.586 56.384 1.202 RESID 57 (S): CB 64.766 64.766 64.196 0.570 RESID 57 (S): H 9.323 9.323 8.348 0.975 RESID 58 (V): N 125.696 125.696 124.428 1.268 RESID 58 (V): HA 4.812 4.812 4.536 0.276 RESID 58 (V): C 174.911 174.911 175.302 -0.391 RESID 58 (V): CA 61.889 61.889 61.108 0.781 RESID 58 (V): CB 33.185 33.185 32.215 0.970 RESID 58 (V): H 8.474 8.474 8.768 -0.294 RESID 59 (E): HA 4.660 4.660 4.892 -0.232 RESID 59 (E): CA 52.599 52.599 53.172 -0.573 RESID 59 (E): CB 32.910 32.910 33.006 -0.096 RESID 60 (P): HA 4.700 4.700 4.636 0.064 RESID 60 (P): C 176.708 176.708 176.576 0.132 RESID 60 (P): CA 62.731 62.731 63.132 -0.401 RESID 60 (P): CB 34.006 34.006 32.325 1.681 RESID 61 (H): HA 4.363 4.363 4.587 -0.224 RESID 61 (H): C 174.320 174.320 174.746 -0.426 RESID 61 (H): CA 58.473 58.473 57.352 1.121 RESID 61 (H): CB 28.515 28.515 30.942 -2.426 RESID 62 (D): HA 5.043 5.043 4.696 0.347 RESID 62 (D): CA 51.338 51.338 53.092 -1.754 RESID 62 (D): CB 38.510 38.510 39.438 -0.928 RESID 63 (C): N 120.346 120.346 117.954 2.392 RESID 63 (C): HA 4.223 4.223 4.621 -0.398 RESID 63 (C): C 171.976 171.976 175.435 -3.459 RESID 63 (C): CA 59.504 59.504 60.331 -0.827 RESID 63 (C): CB 41.081 41.081 27.817 13.264 RESID 63 (C): H 6.446 6.446 8.211 -1.765 RESID 64 (F): N 116.155 116.155 116.486 -0.331 RESID 64 (F): HA 4.220 4.220 4.478 -0.258 RESID 64 (F): C 177.110 177.110 177.247 -0.137 RESID 64 (F): CA 59.591 59.591 59.293 0.298 RESID 64 (F): CB 41.149 41.149 38.055 3.094 RESID 64 (F): H 7.697 7.697 7.465 0.232 RESID 65 (V): N 119.794 119.794 119.370 0.424 RESID 65 (V): HA 3.965 3.965 3.743 0.222 RESID 65 (V): C 176.948 176.948 175.852 1.096 RESID 65 (V): CA 66.963 66.963 66.148 0.814 RESID 65 (V): CB 31.084 31.084 31.608 -0.524 RESID 65 (V): H 8.449 8.449 7.392 1.057 RESID 66 (S): N 113.648 113.648 109.376 4.272 RESID 66 (S): HA 5.041 5.041 4.352 0.689 RESID 66 (S): C 173.905 173.905 172.223 1.682 RESID 66 (S): CA 56.701 56.701 57.662 -0.961 RESID 66 (S): CB 65.738 65.738 63.785 1.953 RESID 66 (S): H 7.706 7.706 7.499 0.207 RESID 67 (A): N 115.370 115.370 126.469 -11.099 RESID 67 (A): HA 4.044 4.044 4.253 -0.209 RESID 67 (A): C 175.316 175.316 174.501 0.815 RESID 67 (A): CA 52.122 52.122 51.717 0.406 RESID 67 (A): CB 23.827 23.827 20.623 3.204 RESID 67 (A): H 9.280 9.280 7.631 1.649 RESID 68 (F): N 116.820 116.820 117.643 -0.823 RESID 68 (F): HA 4.999 4.999 5.151 -0.152 RESID 68 (F): C 176.533 176.533 176.537 -0.004 RESID 68 (F): CA 57.538 57.538 57.015 0.523 RESID 68 (F): CB 38.964 38.964 39.434 -0.470 RESID 68 (F): H 8.520 8.520 8.618 -0.098 RESID 69 (N): N 118.203 118.203 121.346 -3.143 RESID 69 (N): HA 5.042 5.042 4.818 0.224 RESID 69 (N): C 176.820 176.820 177.347 -0.527 RESID 69 (N): CA 51.036 51.036 52.485 -1.449 RESID 69 (N): CB 39.494 39.494 39.219 0.275 RESID 69 (N): H 8.498 8.498 8.863 -0.365 RESID 70 (L): N 118.189 118.189 121.034 -2.845 RESID 70 (L): HA 4.279 4.279 4.297 -0.018 RESID 70 (L): C 178.484 178.484 177.940 0.544 RESID 70 (L): CA 57.764 57.764 57.826 -0.062 RESID 70 (L): CB 41.638 41.638 41.672 -0.034 RESID 70 (L): H 8.514 8.514 8.813 -0.299 RESID 71 (S): N 113.939 113.939 112.750 1.189 RESID 71 (S): HA 4.572 4.572 4.480 0.092 RESID 71 (S): C 174.682 174.682 175.507 -0.825 RESID 71 (S): CA 58.758 58.758 58.710 0.048 RESID 71 (S): CB 63.762 63.762 63.454 0.308 RESID 71 (S): H 8.049 8.049 8.121 -0.072 RESID 72 (G): N 109.936 109.936 108.912 1.024 RESID 72 (G): C 173.549 173.549 173.610 -0.061 RESID 72 (G): CA 45.638 45.638 45.550 0.088 RESID 72 (G): H 8.641 8.641 7.996 0.645 RESID 73 (K): N 119.884 119.884 118.952 0.932 RESID 73 (K): HA 4.553 4.553 4.518 0.035 RESID 73 (K): C 175.750 175.750 175.412 0.338 RESID 73 (K): CA 54.658 54.658 54.407 0.251 RESID 73 (K): CB 33.741 33.741 33.577 0.164 RESID 73 (K): H 7.738 7.738 7.860 -0.122 RESID 74 (N): HA 4.520 4.520 4.927 -0.407 RESID 74 (N): C 174.680 174.680 174.890 -0.210 RESID 74 (N): CA 54.232 54.232 53.175 1.057 RESID 74 (N): CB 39.327 39.327 38.702 0.625 RESID 75 (E): N 124.834 124.834 125.889 -1.055 RESID 75 (E): HA 4.598 4.598 4.410 0.188 RESID 75 (E): C 174.547 174.547 175.661 -1.114 RESID 75 (E): CA 54.887 54.887 54.726 0.161 RESID 75 (E): CB 32.908 32.908 33.826 -0.918 RESID 75 (E): H 8.835 8.835 8.070 0.765 RESID 76 (N): N 121.549 121.549 121.059 0.490 RESID 76 (N): HA 4.675 4.675 4.620 0.055 RESID 76 (N): C 175.670 175.670 176.012 -0.342 RESID 76 (N): CA 54.120 54.120 53.900 0.220 RESID 76 (N): CB 39.042 39.042 38.818 0.224 RESID 76 (N): H 8.580 8.580 8.735 -0.155 RESID 77 (L): N 125.808 125.808 125.019 0.789 RESID 77 (L): HA 4.107 4.107 4.566 -0.459 RESID 77 (L): C 178.104 178.104 176.845 1.259 RESID 77 (L): CA 55.991 55.991 54.044 1.947 RESID 77 (L): CB 42.384 42.384 42.465 -0.081 RESID 77 (L): H 8.610 8.610 8.524 0.086 RESID 78 (E): HA 4.016 4.016 4.267 -0.251 RESID 78 (E): C 176.833 176.833 177.580 -0.747 RESID 78 (E): CA 59.650 59.650 58.774 0.876 RESID 78 (E): CB 29.684 29.684 28.872 0.812 RESID 79 (N): N 114.719 114.719 116.985 -2.266 RESID 79 (N): HA 4.564 4.564 4.459 0.105 RESID 79 (N): C 175.510 175.510 176.548 -1.038 RESID 79 (N): CA 54.392 54.392 55.352 -0.960 RESID 79 (N): CB 38.718 38.718 37.972 0.746 RESID 79 (N): H 8.257 8.257 8.553 -0.296 RESID 80 (K): N 118.906 118.906 119.713 -0.807 RESID 80 (K): HA 4.293 4.293 4.207 0.086 RESID 80 (K): C 175.748 175.748 176.705 -0.957 RESID 80 (K): CA 57.765 57.765 57.792 -0.027 RESID 80 (K): CB 34.345 34.345 33.223 1.122 RESID 80 (K): H 7.818 7.818 7.864 -0.046 RESID 81 (L): HA 4.150 4.150 4.334 -0.184 RESID 81 (L): C 174.688 174.688 174.830 -0.142 RESID 81 (L): CA 54.522 54.522 54.075 0.447 RESID 81 (L): CB 43.063 43.063 44.134 -1.071 RESID 82 (K): HA 4.169 4.169 4.217 -0.048 RESID 82 (K): C 175.701 175.701 175.930 -0.229 RESID 82 (K): CA 56.168 56.168 56.052 0.116 RESID 82 (K): CB 30.017 30.017 30.969 -0.952 RESID 83 (L): N 120.762 120.762 124.651 -3.889 RESID 83 (L): HA 4.420 4.420 4.407 0.013 RESID 83 (L): C 177.184 177.184 177.627 -0.443 RESID 83 (L): CA 55.219 55.219 54.823 0.396 RESID 83 (L): CB 42.311 42.311 42.708 -0.397 RESID 83 (L): H 7.485 7.485 7.761 -0.276 RESID 84 (T): N 110.955 110.955 112.663 -1.708 RESID 84 (T): HA 4.712 4.712 4.587 0.125 RESID 84 (T): C 173.001 173.001 173.801 -0.800 RESID 84 (T): CA 59.883 59.883 60.532 -0.649 RESID 84 (T): CB 71.825 71.825 71.838 -0.013 RESID 84 (T): H 8.519 8.519 8.358 0.161 RESID 85 (N): N 117.589 117.589 117.507 0.082 RESID 85 (N): HA 4.146 4.146 4.405 -0.259 RESID 85 (N): C 173.572 173.572 174.314 -0.742 RESID 85 (N): CA 54.319 54.319 53.857 0.462 RESID 85 (N): CB 38.908 38.908 36.872 2.036 RESID 85 (N): H 8.850 8.850 8.828 0.022 RESID 86 (I): HA 4.292 4.292 4.436 -0.144 RESID 86 (I): C 177.346 177.346 175.936 1.410 RESID 86 (I): CA 62.807 62.807 61.639 1.168 RESID 86 (I): CB 38.699 38.699 38.719 -0.020 RESID 87 (I): N 131.807 131.807 129.204 2.603 RESID 87 (I): HA 4.255 4.255 4.531 -0.276 RESID 87 (I): C 174.493 174.493 174.417 0.076 RESID 87 (I): CA 60.152 60.152 59.961 0.191 RESID 87 (I): CB 41.110 41.110 39.361 1.748 RESID 87 (I): H 9.166 9.166 8.964 0.202 RESID 88 (M): HA 4.017 4.017 4.658 -0.641 RESID 88 (M): C 173.613 173.613 174.480 -0.867 RESID 88 (M): CA 53.287 53.287 54.874 -1.587 RESID 88 (M): CB 33.478 33.478 34.554 -1.076 RESID 89 (D): HA 4.697 4.697 4.913 -0.216 RESID 89 (D): C 176.750 176.750 175.985 0.765 RESID 89 (D): CA 52.101 52.101 52.858 -0.757 RESID 89 (D): CB 40.191 40.191 41.255 -1.064 RESID 90 (H): HA 4.441 4.441 4.322 0.119 RESID 90 (H): C 175.625 175.625 175.886 -0.261 RESID 90 (H): CA 58.254 58.254 59.034 -0.780 RESID 90 (H): CB 28.579 28.579 30.449 -1.870 RESID 91 (Y): HA 4.440 4.440 4.296 0.144 RESID 91 (Y): C 177.915 177.915 175.568 2.347 RESID 91 (Y): CA 60.760 60.760 61.014 -0.254 RESID 91 (Y): CB 38.067 38.067 38.440 -0.373 RESID 92 (N): N 113.661 113.661 113.517 0.144 RESID 92 (N): HA 4.773 4.773 4.490 0.283 RESID 92 (N): C 174.762 174.762 174.696 0.066 RESID 92 (N): CA 52.615 52.615 52.662 -0.047 RESID 92 (N): CB 39.282 39.282 38.298 0.984 RESID 92 (N): H 7.713 7.713 8.373 -0.660 RESID 93 (N): N 125.176 125.176 114.437 10.739 RESID 93 (N): HA 4.709 4.709 4.268 0.441 RESID 93 (N): C 172.729 172.729 173.138 -0.409 RESID 93 (N): CA 52.735 52.735 54.346 -1.611 RESID 93 (N): CB 37.961 37.961 36.600 1.361 RESID 93 (N): H 7.804 7.804 7.839 -0.035 RESID 94 (T): N 109.900 109.900 112.079 -2.179 RESID 94 (T): HA 4.852 4.852 4.974 -0.122 RESID 94 (T): C 170.824 170.824 171.762 -0.938 RESID 94 (T): CA 61.817 61.817 60.253 1.564 RESID 94 (T): CB 71.074 71.074 71.333 -0.259 RESID 94 (T): H 7.654 7.654 7.270 0.384 RESID 95 (F): N 126.721 126.721 124.884 1.837 RESID 95 (F): HA 5.108 5.108 5.349 -0.241 RESID 95 (F): C 174.143 174.143 174.148 -0.005 RESID 95 (F): CA 55.569 55.569 55.507 0.062 RESID 95 (F): CB 42.793 42.793 42.723 0.070 RESID 95 (F): H 8.166 8.166 7.662 0.504 RESID 96 (Y): N 115.709 115.709 119.627 -3.918 RESID 96 (Y): HA 6.067 6.067 5.562 0.505 RESID 96 (Y): C 175.734 175.734 175.170 0.564 RESID 96 (Y): CA 56.432 56.432 56.595 -0.163 RESID 96 (Y): CB 44.167 44.167 42.756 1.411 RESID 96 (Y): H 9.149 9.149 8.650 0.499 RESID 97 (S): N 109.503 109.503 114.142 -4.639 RESID 97 (S): HA 4.430 4.430 5.288 -0.858 RESID 97 (S): C 170.684 170.684 173.225 -2.541 RESID 97 (S): CA 59.324 59.324 57.710 1.614 RESID 97 (S): CB 66.341 66.341 66.704 -0.363 RESID 97 (S): H 8.921 8.921 9.153 -0.232 RESID 98 (R): HA 5.394 5.394 4.776 0.618 RESID 98 (R): C 175.850 175.850 175.098 0.752 RESID 98 (R): CA 54.176 54.176 54.143 0.033 RESID 98 (R): CB 33.127 33.127 32.406 0.721 RESID 99 (L): HA 4.330 4.330 4.646 -0.316 RESID 99 (L): CA 53.806 53.806 52.363 1.443 RESID 99 (L): CB 40.903 40.903 41.876 -0.973 RESID 100 (P): HA 4.676 4.676 4.353 0.323 RESID 100 (P): C 175.744 175.744 176.913 -1.169 RESID 100 (P): CA 62.289 62.289 63.034 -0.745 RESID 100 (P): CB 32.786 32.786 32.603 0.183 RESID 101 (S): HA 4.126 4.126 4.371 -0.245 RESID 101 (S): C 173.214 173.214 174.054 -0.840 RESID 101 (S): CA 60.265 60.265 59.692 0.573 RESID 101 (S): CB 63.660 63.660 63.448 0.212 RESID 102 (L): N 121.389 121.389 122.274 -0.885 RESID 102 (L): HA 4.532 4.532 4.577 -0.045 RESID 102 (L): C 175.187 175.187 175.349 -0.162 RESID 102 (L): CA 54.686 54.686 54.542 0.144 RESID 102 (L): CB 44.380 44.380 43.864 0.516 RESID 102 (L): H 7.179 7.179 7.415 -0.236 RESID 103 (I): HA 4.443 4.443 4.470 -0.027 RESID 103 (I): C 175.490 175.490 175.849 -0.359 RESID 103 (I): CA 59.909 59.909 61.582 -1.673 RESID 103 (I): CB 39.678 39.678 38.990 0.688 RESID 104 (S): N 120.807 120.807 120.487 0.320 RESID 104 (S): HA 4.581 4.581 4.619 -0.038 RESID 104 (S): C 173.234 173.234 173.818 -0.584 RESID 104 (S): CA 58.166 58.166 57.965 0.201 RESID 104 (S): CB 64.341 64.341 64.274 0.067 RESID 104 (S): H 8.471 8.471 8.355 0.116 RESID 105 (D): N 119.103 119.103 122.099 -2.996 RESID 105 (D): HA 4.649 4.649 4.772 -0.123 RESID 105 (D): C 174.991 174.991 175.612 -0.621 RESID 105 (D): CA 53.734 53.734 54.042 -0.308 RESID 105 (D): CB 42.477 42.477 42.633 -0.156 RESID 105 (D): H 8.060 8.060 7.887 0.173 RESID 106 (N): N 116.036 116.036 119.239 -3.203 RESID 106 (N): HA 4.735 4.735 4.753 -0.018 RESID 106 (N): C 174.308 174.308 175.152 -0.844 RESID 106 (N): CA 53.780 53.780 52.818 0.962 RESID 106 (N): CB 39.022 39.022 38.481 0.541 RESID 106 (N): H 8.389 8.389 8.411 -0.022 RESID 107 (W): N 119.645 119.645 120.806 -1.161 RESID 107 (W): HA 4.829 4.829 4.624 0.205 RESID 107 (W): C 174.949 174.949 175.042 -0.093 RESID 107 (W): CA 56.192 56.192 56.883 -0.691 RESID 107 (W): CB 32.213 32.213 30.006 2.207 RESID 107 (W): H 7.846 7.846 8.146 -0.300 RESID 108 (K): HA 5.462 5.462 4.693 0.769 RESID 108 (K): C 174.986 174.986 174.368 0.618 RESID 108 (K): CA 56.196 56.196 55.027 1.169 RESID 108 (K): CB 36.215 36.215 36.309 -0.094 RESID 109 (F): HA 5.545 5.545 5.243 0.302 RESID 109 (F): C 172.950 172.950 172.506 0.444 RESID 109 (F): CA 56.420 56.420 56.522 -0.102 RESID 109 (F): CB 41.891 41.891 42.020 -0.129 RESID 110 (F): N 115.390 115.390 114.344 1.046 RESID 110 (F): HA 6.032 6.032 5.145 0.887 RESID 110 (F): C 173.892 173.892 173.656 0.236 RESID 110 (F): CA 56.232 56.232 55.442 0.790 RESID 110 (F): CB 43.366 43.366 40.941 2.425 RESID 110 (F): H 9.267 9.267 7.552 1.715 RESID 111 (C): N 116.463 116.463 117.520 -1.057 RESID 111 (C): HA 5.061 5.061 4.921 0.140 RESID 111 (C): C 171.900 171.900 173.071 -1.171 RESID 111 (C): CA 53.852 53.852 57.650 -3.797 RESID 111 (C): CB 47.830 47.830 30.992 16.838 RESID 111 (C): H 9.274 9.274 8.736 0.538 RESID 112 (V): HA 5.202 5.202 5.207 -0.005 RESID 112 (V): C 175.041 175.041 174.402 0.639 RESID 112 (V): CA 60.443 60.443 60.216 0.227 RESID 112 (V): CB 36.577 36.577 36.480 0.097 RESID 112 (V): H 9.605 9.605 8.317 1.288 RESID 113 (C): HA 5.760 5.760 5.598 0.162 RESID 113 (C): C 173.601 173.601 173.796 -0.195 RESID 113 (C): CA 52.821 52.821 57.292 -4.471 RESID 113 (C): CB 43.946 43.946 28.697 15.249 RESID 114 (S): N 117.968 117.968 118.382 -0.414 RESID 114 (S): HA 5.093 5.093 4.999 0.094 RESID 114 (S): C 172.267 172.267 172.629 -0.362 RESID 114 (S): CA 56.677 56.677 58.062 -1.385 RESID 114 (S): CB 66.795 66.795 65.796 0.999 RESID 114 (S): H 9.250 9.250 9.268 -0.018 RESID 115 (K): HA 4.106 4.106 4.478 -0.372 RESID 115 (K): C 174.527 174.527 174.403 0.124 RESID 115 (K): CA 55.922 55.922 55.188 0.734 RESID 115 (K): CB 34.009 34.009 36.218 -2.208 RESID 115 (K): H 8.705 8.705 8.312 0.393 RESID 116 (D): HA 4.191 4.191 4.510 -0.319 RESID 116 (D): C 176.002 176.002 176.696 -0.694 RESID 116 (D): CA 56.314 56.314 55.297 1.017 RESID 116 (D): CB 40.447 40.447 40.970 -0.523 RESID 117 (N): N 116.913 116.913 119.071 -2.158 RESID 117 (N): HA 4.439 4.439 4.184 0.255 RESID 117 (N): C 174.246 174.246 173.514 0.732 RESID 117 (N): CA 54.433 54.433 54.547 -0.114 RESID 117 (N): CB 38.182 38.182 38.048 0.134 RESID 117 (N): H 8.752 8.752 8.594 0.158 RESID 118 (E): N 116.615 116.615 118.060 -1.445 RESID 118 (E): HA 4.760 4.760 4.478 0.282 RESID 118 (E): C 177.397 177.397 175.776 1.621 RESID 118 (E): CA 54.309 54.309 55.433 -1.124 RESID 118 (E): CB 31.091 31.091 33.337 -2.246 RESID 118 (E): H 7.819 7.819 8.195 -0.376 RESID 119 (K): HA 4.165 4.165 4.208 -0.043 RESID 119 (K): C 177.626 177.626 176.834 0.792 RESID 119 (K): CA 57.540 57.540 56.953 0.587 RESID 119 (K): CB 32.845 32.845 32.743 0.102 RESID 120 (K): HA 4.305 4.305 4.455 -0.150 RESID 120 (K): C 174.312 174.312 175.636 -1.324 RESID 120 (K): CA 57.106 57.106 55.724 1.382 RESID 120 (K): CB 33.188 33.188 33.923 -0.735 RESID 121 (L): HA 4.559 4.559 4.303 0.256 RESID 121 (L): C 174.893 174.893 175.095 -0.202 RESID 121 (L): CA 52.604 52.604 53.549 -0.945 RESID 121 (L): CB 39.606 39.606 42.873 -3.267 RESID 122 (V): HA 4.361 4.361 4.677 -0.316 RESID 122 (V): C 173.909 173.909 174.382 -0.473 RESID 122 (V): CA 62.028 62.028 61.167 0.861 RESID 122 (V): CB 33.594 33.594 33.873 -0.279 RESID 123 (F): HA 5.175 5.175 4.908 0.267 RESID 123 (F): C 173.230 173.230 173.140 0.090 RESID 123 (F): CA 56.314 56.314 56.011 0.303 RESID 123 (F): CB 40.832 40.832 41.943 -1.111 RESID 124 (T): N 121.688 121.688 123.358 -1.670 RESID 124 (T): HA 4.885 4.885 4.680 0.205 RESID 124 (T): C 170.874 170.874 172.189 -1.315 RESID 124 (T): CA 60.087 60.087 59.749 0.338 RESID 124 (T): CB 70.942 70.942 71.329 -0.387 RESID 124 (T): H 8.493 8.493 8.254 0.239 RESID 125 (V): N 125.781 125.781 121.277 4.504 RESID 125 (V): HA 4.516 4.516 5.119 -0.603 RESID 125 (V): C 173.796 173.796 172.849 0.947 RESID 125 (V): CA 59.792 59.792 58.368 1.424 RESID 125 (V): CB 33.234 33.234 35.331 -2.096 RESID 125 (V): H 8.275 8.275 7.802 0.473 RESID 126 (E): HA 4.889 4.889 4.821 0.068 RESID 126 (E): C 173.519 173.519 174.322 -0.803 RESID 126 (E): CA 53.966 53.966 54.136 -0.170 RESID 126 (E): CB 32.962 32.962 33.679 -0.717 RESID 126 (E): H 8.262 8.262 7.901 0.361 N HA C CA CB H RESID 3 (V): ----- -0.281 0.242 1.264 -0.475 ----- RESID 4 (K): 1.146 0.104 -0.788 0.424 0.037 0.058 RESID 5 (G): -0.160 ----- 1.388 0.821 ----- 0.111 RESID 6 (C): -6.349 0.091 -2.530 -2.383 22.188 -1.769 RESID 7 (D): ----- -0.167 -0.057 -0.037 -0.144 ----- RESID 8 (F): ----- 0.325 -1.859 0.643 0.128 ----- RESID 9 (T): -7.110 0.160 -0.021 -1.293 0.055 0.683 RESID 10 (T): 2.642 -0.086 -3.115 -0.443 -4.053 -0.160 RESID 11 (S): -2.499 -0.377 -0.052 -1.380 0.083 -0.736 RESID 12 (E): 4.189 0.110 -0.027 -1.277 0.725 0.192 RESID 13 (S): -1.260 -0.400 1.552 0.078 -0.922 -0.082 RESID 14 (T): 0.536 -0.051 -1.867 -1.349 -0.238 0.200 RESID 15 (I): 2.495 -0.121 1.208 1.161 3.775 -0.096 RESID 16 (F): -2.298 0.278 0.812 0.539 1.480 0.344 RESID 17 (S): -3.162 -0.387 -0.625 0.418 -0.347 -0.246 RESID 18 (K): 2.127 0.173 -1.032 1.089 0.183 0.383 RESID 19 (G): 2.849 ----- -0.322 0.127 ----- -0.022 RESID 20 (Y): -0.523 -0.093 -0.843 0.137 0.600 -0.995 RESID 21 (S): 0.316 -0.082 -0.257 0.390 0.622 0.398 RESID 22 (I): 0.188 0.328 0.600 -1.204 -0.024 -0.072 RESID 23 (N): ----- 0.072 -1.045 -0.853 0.269 ----- RESID 24 (E): -0.474 0.152 -0.265 -0.750 1.160 0.252 RESID 25 (I): ----- 0.112 -1.073 -0.516 0.397 ----- RESID 26 (S): -0.907 0.229 -0.429 -1.967 0.569 -0.279 RESID 27 (N): -0.367 0.199 1.294 0.686 0.480 0.591 RESID 28 (K): -2.491 0.044 0.474 -0.014 1.375 0.043 RESID 29 (S): ----- -0.117 -0.027 0.161 -0.488 ----- RESID 30 (S): -0.246 -0.267 -0.960 0.194 0.183 0.129 RESID 31 (N): -0.768 0.135 1.060 -0.278 0.478 -0.393 RESID 32 (N): 6.048 -0.189 0.762 0.485 0.577 0.444 RESID 33 (Q): -0.667 -0.168 0.164 -0.341 -1.363 -0.281 RESID 34 (Q): ----- -0.089 0.375 -0.369 -0.500 -0.211 RESID 35 (D): ----- -0.299 1.165 1.195 -1.943 0.283 RESID 36 (I): -1.783 -0.127 -0.916 1.326 0.326 0.188 RESID 37 (V): ----- -0.274 -0.711 0.643 -1.024 ----- RESID 38 (C): ----- 0.057 -2.304 -2.956 23.229 ----- RESID 39 (T): 0.376 0.087 0.641 -1.464 0.802 -0.374 RESID 40 (V): 3.501 -0.441 -0.478 1.015 -0.601 0.653 RESID 41 (K): ----- 0.037 -0.293 -0.949 -2.109 ----- RESID 42 (A): ----- -0.276 -0.314 0.398 1.373 ----- RESID 43 (H): ----- -0.008 -2.613 -1.907 -2.577 0.102 RESID 44 (A): ----- -0.091 0.539 -0.378 0.067 0.434 RESID 45 (N): 0.473 -0.423 -0.092 2.069 -0.638 -1.156 RESID 46 (D): 0.676 -0.166 -0.191 1.528 0.249 -0.288 RESID 47 (L): 2.231 0.562 -1.183 -0.217 0.850 -0.392 RESID 48 (I): ----- 0.842 0.558 -0.405 3.740 ----- RESID 49 (G): -9.196 ----- -2.403 2.176 ----- -0.662 RESID 50 (F): -1.747 -0.324 -0.037 -0.811 0.696 0.558 RESID 51 (K): -1.179 0.169 1.648 -0.357 0.933 0.139 RESID 52 (C): ----- -0.073 ----- -4.614 11.030 ----- RESID 53 (P): ----- -0.062 0.608 -0.571 -1.100 ----- RESID 54 (S): ----- -0.108 -0.599 0.846 -0.082 ----- RESID 55 (N): -1.926 -0.127 -0.217 0.239 -1.710 0.186 RESID 56 (Y): 0.947 0.092 0.966 -0.308 -2.385 -0.009 RESID 57 (S): 1.323 0.152 -0.149 1.202 0.570 0.975 RESID 58 (V): 1.268 0.276 -0.391 0.781 0.970 -0.294 RESID 59 (E): ----- -0.232 ----- -0.573 -0.096 ----- RESID 60 (P): ----- 0.064 0.132 -0.401 1.681 ----- RESID 61 (H): ----- -0.224 -0.426 1.121 -2.426 ----- RESID 62 (D): ----- 0.347 ----- -1.754 -0.928 ----- RESID 63 (C): 2.392 -0.398 -3.459 -0.827 13.264 -1.765 RESID 64 (F): -0.331 -0.258 -0.137 0.298 3.094 0.232 RESID 65 (V): 0.424 0.222 1.096 0.814 -0.524 1.057 RESID 66 (S): 4.272 0.689 1.682 -0.961 1.953 0.207 RESID 67 (A): -11.099 -0.209 0.815 0.406 3.204 1.649 RESID 68 (F): -0.823 -0.152 -0.004 0.523 -0.470 -0.098 RESID 69 (N): -3.143 0.224 -0.527 -1.449 0.275 -0.365 RESID 70 (L): -2.845 -0.018 0.544 -0.062 -0.034 -0.299 RESID 71 (S): 1.189 0.092 -0.825 0.048 0.308 -0.072 RESID 72 (G): 1.024 ----- -0.061 0.088 ----- 0.645 RESID 73 (K): 0.932 0.035 0.338 0.251 0.164 -0.122 RESID 74 (N): ----- -0.407 -0.210 1.057 0.625 ----- RESID 75 (E): -1.055 0.188 -1.114 0.161 -0.918 0.765 RESID 76 (N): 0.490 0.055 -0.342 0.220 0.224 -0.155 RESID 77 (L): 0.789 -0.459 1.259 1.947 -0.081 0.086 RESID 78 (E): ----- -0.251 -0.747 0.876 0.812 ----- RESID 79 (N): -2.266 0.105 -1.038 -0.960 0.746 -0.296 RESID 80 (K): -0.807 0.086 -0.957 -0.027 1.122 -0.046 RESID 81 (L): ----- -0.184 -0.142 0.447 -1.071 ----- RESID 82 (K): ----- -0.048 -0.229 0.116 -0.952 ----- RESID 83 (L): -3.889 0.013 -0.443 0.396 -0.397 -0.276 RESID 84 (T): -1.708 0.125 -0.800 -0.649 -0.013 0.161 RESID 85 (N): 0.082 -0.259 -0.742 0.462 2.036 0.022 RESID 86 (I): ----- -0.144 1.410 1.168 -0.020 ----- RESID 87 (I): 2.603 -0.276 0.076 0.191 1.748 0.202 RESID 88 (M): ----- -0.641 -0.867 -1.587 -1.076 ----- RESID 89 (D): ----- -0.216 0.765 -0.757 -1.064 ----- RESID 90 (H): ----- 0.119 -0.261 -0.780 -1.870 ----- RESID 91 (Y): ----- 0.144 2.347 -0.254 -0.373 ----- RESID 92 (N): 0.144 0.283 0.066 -0.047 0.984 -0.660 RESID 93 (N): 10.739 0.441 -0.409 -1.611 1.361 -0.035 RESID 94 (T): -2.179 -0.122 -0.938 1.564 -0.259 0.384 RESID 95 (F): 1.837 -0.241 -0.005 0.062 0.070 0.504 RESID 96 (Y): -3.918 0.505 0.564 -0.163 1.411 0.499 RESID 97 (S): -4.639 -0.858 -2.541 1.614 -0.363 -0.232 RESID 98 (R): ----- 0.618 0.752 0.033 0.721 ----- RESID 99 (L): ----- -0.316 ----- 1.443 -0.973 ----- RESID 100 (P): ----- 0.323 -1.169 -0.745 0.183 ----- RESID 101 (S): ----- -0.245 -0.840 0.573 0.212 ----- RESID 102 (L): -0.885 -0.045 -0.162 0.144 0.516 -0.236 RESID 103 (I): ----- -0.027 -0.359 -1.673 0.688 ----- RESID 104 (S): 0.320 -0.038 -0.584 0.201 0.067 0.116 RESID 105 (D): -2.996 -0.123 -0.621 -0.308 -0.156 0.173 RESID 106 (N): -3.203 -0.018 -0.844 0.962 0.541 -0.022 RESID 107 (W): -1.161 0.205 -0.093 -0.691 2.207 -0.300 RESID 108 (K): ----- 0.769 0.618 1.169 -0.094 ----- RESID 109 (F): ----- 0.302 0.444 -0.102 -0.129 ----- RESID 110 (F): 1.046 0.887 0.236 0.790 2.425 1.715 RESID 111 (C): -1.057 0.140 -1.171 -3.797 16.838 0.538 RESID 112 (V): ----- -0.005 0.639 0.227 0.097 1.288 RESID 113 (C): ----- 0.162 -0.195 -4.471 15.249 ----- RESID 114 (S): -0.414 0.094 -0.362 -1.385 0.999 -0.018 RESID 115 (K): ----- -0.372 0.124 0.734 -2.208 0.393 RESID 116 (D): ----- -0.319 -0.694 1.017 -0.523 ----- RESID 117 (N): -2.158 0.255 0.732 -0.114 0.134 0.158 RESID 118 (E): -1.445 0.282 1.621 -1.124 -2.246 -0.376 RESID 119 (K): ----- -0.043 0.792 0.587 0.102 ----- RESID 120 (K): ----- -0.150 -1.324 1.382 -0.735 ----- RESID 121 (L): ----- 0.256 -0.202 -0.945 -3.267 ----- RESID 122 (V): ----- -0.316 -0.473 0.861 -0.279 ----- RESID 123 (F): ----- 0.267 0.090 0.303 -1.111 ----- RESID 124 (T): -1.670 0.205 -1.315 0.338 -0.387 0.239 RESID 125 (V): 4.504 -0.603 0.947 1.424 -2.096 0.473 RESID 126 (E): ----- 0.068 -0.803 -0.170 -0.717 0.361 DATA CS_STAT_INFO N RMS: 3.118 ppm Count: 76 Average Difference: 0.430 +/- 3.108 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 129 Average Difference: -0.002 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 121 Average Difference: 0.199 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 125 Average Difference: 0.075 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 4.101 ppm Count: 121 Average Difference: -0.873 +/- 4.023 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 83 Average Difference: -0.064 +/- 0.565 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.331 -0.162 RESID 2 (K): C 176.160 176.160 176.328 -0.168 RESID 2 (K): CA 55.965 55.965 55.648 0.317 RESID 2 (K): CB 33.265 33.265 33.016 0.249 RESID 3 (V): HA 3.913 3.913 4.057 -0.144 RESID 3 (V): C 175.820 175.820 175.463 0.357 RESID 3 (V): CA 62.488 62.488 62.682 -0.194 RESID 3 (V): CB 32.780 32.780 32.416 0.364 RESID 4 (K): N 129.029 129.029 127.505 1.524 RESID 4 (K): HA 4.507 4.507 4.615 -0.108 RESID 4 (K): C 174.923 174.923 176.562 -1.639 RESID 4 (K): CA 57.303 57.303 56.264 1.039 RESID 4 (K): CB 32.251 32.251 32.776 -0.525 RESID 4 (K): H 8.507 8.507 8.208 0.299 RESID 5 (G): N 110.242 110.242 109.679 0.563 RESID 5 (G): C 173.333 173.333 171.712 1.621 RESID 5 (G): CA 46.264 46.264 45.427 0.837 RESID 5 (G): H 8.138 8.138 8.143 -0.005 RESID 6 (C): N 114.306 114.306 119.726 -5.420 RESID 6 (C): HA 5.251 5.251 4.973 0.278 RESID 6 (C): C 170.891 170.891 172.859 -1.968 RESID 6 (C): CA 54.850 54.850 57.603 -2.753 RESID 6 (C): CB 51.150 51.150 29.409 21.741 RESID 6 (C): H 6.750 6.750 8.204 -1.454 RESID 7 (D): HA 4.748 4.748 4.977 -0.229 RESID 7 (D): C 175.607 175.607 175.601 0.006 RESID 7 (D): CA 52.238 52.238 52.783 -0.545 RESID 7 (D): CB 41.617 41.617 42.252 -0.635 RESID 8 (F): HA 4.877 4.877 4.546 0.331 RESID 8 (F): C 173.972 173.972 175.767 -1.795 RESID 8 (F): CA 59.455 59.455 58.715 0.740 RESID 8 (F): CB 39.219 39.219 39.148 0.071 RESID 9 (T): N 105.421 105.421 111.779 -6.358 RESID 9 (T): HA 4.611 4.611 4.472 0.139 RESID 9 (T): C 174.505 174.505 174.605 -0.100 RESID 9 (T): CA 61.988 61.988 62.623 -0.635 RESID 9 (T): CB 70.385 70.385 70.198 0.187 RESID 9 (T): H 8.996 8.996 8.152 0.844 RESID 10 (T): N 118.757 118.757 117.815 0.942 RESID 10 (T): HA 4.526 4.526 4.653 -0.127 RESID 10 (T): C 171.202 171.202 174.370 -3.168 RESID 10 (T): CA 60.774 60.774 61.006 -0.232 RESID 10 (T): CB 68.040 68.040 71.330 -3.290 RESID 10 (T): H 7.199 7.199 7.841 -0.642 RESID 11 (S): N 117.117 117.117 119.773 -2.656 RESID 11 (S): HA 3.907 3.907 4.302 -0.395 RESID 11 (S): C 174.988 174.988 174.732 0.256 RESID 11 (S): CA 59.563 59.563 60.354 -0.791 RESID 11 (S): CB 63.599 63.599 63.430 0.169 RESID 11 (S): H 7.997 7.997 8.783 -0.786 RESID 12 (E): N 125.013 125.013 120.253 4.760 RESID 12 (E): HA 4.565 4.565 4.501 0.064 RESID 12 (E): C 175.108 175.108 175.249 -0.141 RESID 12 (E): CA 54.259 54.259 54.806 -0.547 RESID 12 (E): CB 28.928 28.928 28.531 0.397 RESID 12 (E): H 8.375 8.375 8.276 0.099 RESID 13 (S): N 114.959 114.959 117.775 -2.816 RESID 13 (S): HA 4.130 4.130 4.541 -0.411 RESID 13 (S): C 176.833 176.833 174.854 1.979 RESID 13 (S): CA 58.707 58.707 59.238 -0.531 RESID 13 (S): CB 63.598 63.598 64.307 -0.709 RESID 13 (S): H 7.879 7.879 8.433 -0.554 RESID 14 (T): N 117.688 117.688 114.256 3.432 RESID 14 (T): HA 4.348 4.348 4.447 -0.099 RESID 14 (T): C 174.550 174.550 174.826 -0.276 RESID 14 (T): CA 62.435 62.435 62.690 -0.255 RESID 14 (T): CB 69.114 69.114 68.973 0.141 RESID 14 (T): H 8.978 8.978 8.588 0.391 RESID 15 (I): N 118.851 118.851 111.879 6.972 RESID 15 (I): HA 4.038 4.038 4.322 -0.284 RESID 15 (I): C 175.389 175.389 173.318 2.071 RESID 15 (I): CA 62.700 62.700 60.835 1.865 RESID 15 (I): CB 41.447 41.447 38.409 3.038 RESID 15 (I): H 7.947 7.947 7.456 0.491 RESID 16 (F): N 116.409 116.409 120.030 -3.621 RESID 16 (F): HA 5.518 5.518 5.623 -0.105 RESID 16 (F): C 176.700 176.700 177.128 -0.428 RESID 16 (F): CA 57.462 57.462 55.813 1.649 RESID 16 (F): CB 42.712 42.712 41.955 0.757 RESID 16 (F): H 7.792 7.792 7.631 0.161 RESID 17 (S): N 114.126 114.126 117.792 -3.666 RESID 17 (S): HA 3.984 3.984 4.374 -0.390 RESID 17 (S): C 174.203 174.203 174.954 -0.751 RESID 17 (S): CA 61.176 61.176 60.723 0.453 RESID 17 (S): CB 63.438 63.438 63.782 -0.344 RESID 17 (S): H 8.666 8.666 8.671 -0.005 RESID 18 (K): N 122.828 122.828 121.359 1.469 RESID 18 (K): HA 4.758 4.758 4.501 0.257 RESID 18 (K): C 174.029 174.029 174.882 -0.853 RESID 18 (K): CA 55.661 55.661 55.670 -0.009 RESID 18 (K): CB 35.049 35.049 36.114 -1.065 RESID 18 (K): H 8.031 8.031 7.374 0.657 RESID 19 (G): N 112.051 112.051 108.672 3.379 RESID 19 (G): C 172.307 172.307 172.660 -0.353 RESID 19 (G): CA 44.946 44.946 44.948 -0.002 RESID 19 (G): H 8.092 8.092 8.044 0.048 RESID 20 (Y): N 120.060 120.060 120.117 -0.057 RESID 20 (Y): HA 4.570 4.570 4.694 -0.124 RESID 20 (Y): C 173.557 173.557 174.393 -0.836 RESID 20 (Y): CA 57.512 57.512 57.414 0.098 RESID 20 (Y): CB 43.091 43.091 42.185 0.906 RESID 20 (Y): H 7.968 7.968 8.873 -0.905 RESID 21 (S): N 115.201 115.201 115.527 -0.326 RESID 21 (S): HA 4.562 4.562 4.677 -0.115 RESID 21 (S): C 176.172 176.172 175.994 0.178 RESID 21 (S): CA 56.537 56.537 55.698 0.839 RESID 21 (S): CB 65.257 65.257 64.872 0.385 RESID 21 (S): H 8.761 8.761 8.399 0.362 RESID 22 (I): N 122.867 122.867 120.181 2.686 RESID 22 (I): HA 4.159 4.159 3.969 0.190 RESID 22 (I): C 177.561 177.561 176.337 1.224 RESID 22 (I): CA 62.713 62.713 63.334 -0.621 RESID 22 (I): CB 37.855 37.855 37.835 0.020 RESID 22 (I): H 8.646 8.646 8.623 0.023 RESID 23 (N): HA 4.545 4.545 4.641 -0.096 RESID 23 (N): C 176.647 176.647 177.289 -0.642 RESID 23 (N): CA 55.506 55.506 55.805 -0.299 RESID 23 (N): CB 38.453 38.453 38.577 -0.124 RESID 24 (E): N 118.601 118.601 118.720 -0.119 RESID 24 (E): HA 4.286 4.286 4.141 0.145 RESID 24 (E): C 177.998 177.998 177.907 0.091 RESID 24 (E): CA 58.306 58.306 59.282 -0.976 RESID 24 (E): CB 30.658 30.658 29.013 1.645 RESID 24 (E): H 7.837 7.837 8.583 -0.746 RESID 25 (I): HA 4.173 4.173 4.154 0.019 RESID 25 (I): C 176.641 176.641 176.723 -0.082 RESID 25 (I): CA 62.612 62.612 62.616 -0.004 RESID 25 (I): CB 38.360 38.360 38.094 0.266 RESID 26 (S): N 116.293 116.293 115.753 0.540 RESID 26 (S): HA 4.663 4.663 4.540 0.123 RESID 26 (S): C 174.462 174.462 174.541 -0.079 RESID 26 (S): CA 58.392 58.392 58.342 0.050 RESID 26 (S): CB 64.380 64.380 64.725 -0.345 RESID 26 (S): H 7.813 7.813 8.243 -0.430 RESID 27 (N): N 121.919 121.919 122.521 -0.602 RESID 27 (N): HA 4.721 4.721 4.382 0.339 RESID 27 (N): C 175.869 175.869 175.152 0.717 RESID 27 (N): CA 54.010 54.010 52.933 1.077 RESID 27 (N): CB 38.640 38.640 36.438 2.202 RESID 27 (N): H 8.521 8.521 8.583 -0.062 RESID 28 (K): N 121.697 121.697 124.468 -2.771 RESID 28 (K): HA 4.360 4.360 4.062 0.298 RESID 28 (K): C 176.952 176.952 175.958 0.994 RESID 28 (K): CA 56.967 56.967 57.464 -0.497 RESID 28 (K): CB 32.730 32.730 31.240 1.490 RESID 28 (K): H 8.367 8.367 8.715 -0.348 RESID 29 (S): HA 4.498 4.498 4.563 -0.065 RESID 29 (S): C 174.741 174.741 174.672 0.069 RESID 29 (S): CA 58.557 58.557 57.330 1.227 RESID 29 (S): CB 63.945 63.945 64.063 -0.118 RESID 30 (S): N 116.470 116.470 118.627 -2.157 RESID 30 (S): HA 4.429 4.429 4.427 0.002 RESID 30 (S): C 174.467 174.467 175.481 -1.014 RESID 30 (S): CA 58.616 58.616 57.952 0.664 RESID 30 (S): CB 63.834 63.834 64.171 -0.337 RESID 30 (S): H 8.140 8.140 8.363 -0.223 RESID 31 (N): N 119.457 119.457 119.078 0.379 RESID 31 (N): HA 4.697 4.697 4.429 0.268 RESID 31 (N): C 174.930 174.930 176.567 -1.637 RESID 31 (N): CA 53.583 53.583 55.277 -1.694 RESID 31 (N): CB 38.733 38.733 38.075 0.658 RESID 31 (N): H 8.354 8.354 8.803 -0.449 RESID 32 (N): N 118.038 118.038 117.192 0.846 RESID 32 (N): HA 4.698 4.698 4.651 0.047 RESID 32 (N): C 174.979 174.979 175.481 -0.502 RESID 32 (N): CA 53.580 53.580 54.168 -0.588 RESID 32 (N): CB 38.810 38.810 37.880 0.930 RESID 32 (N): H 8.218 8.218 7.770 0.448 RESID 33 (Q): N 119.603 119.603 115.103 4.500 RESID 33 (Q): HA 4.353 4.353 4.334 0.019 RESID 33 (Q): C 175.735 175.735 176.206 -0.471 RESID 33 (Q): CA 55.883 55.883 57.422 -1.539 RESID 33 (Q): CB 29.131 29.131 29.592 -0.461 RESID 33 (Q): H 8.337 8.337 7.934 0.403 RESID 34 (Q): HA 4.278 4.278 4.450 -0.172 RESID 34 (Q): C 175.170 175.170 175.912 -0.742 RESID 34 (Q): CA 56.102 56.102 56.291 -0.189 RESID 34 (Q): CB 29.870 29.870 31.688 -1.818 RESID 34 (Q): H 8.087 8.087 7.966 0.121 RESID 35 (D): HA 4.720 4.720 5.202 -0.482 RESID 35 (D): C 175.810 175.810 175.256 0.554 RESID 35 (D): CA 54.292 54.292 53.853 0.439 RESID 35 (D): CB 41.462 41.462 43.915 -2.453 RESID 35 (D): H 8.033 8.033 7.752 0.281 RESID 36 (I): N 122.378 122.378 125.237 -2.859 RESID 36 (I): HA 4.064 4.064 4.125 -0.061 RESID 36 (I): C 173.823 173.823 174.705 -0.882 RESID 36 (I): CA 60.506 60.506 59.796 0.710 RESID 36 (I): CB 37.712 37.712 37.413 0.299 RESID 36 (I): H 8.421 8.421 8.374 0.047 RESID 37 (V): HA 4.507 4.507 4.759 -0.252 RESID 37 (V): C 174.956 174.956 175.493 -0.537 RESID 37 (V): CA 61.535 61.535 60.859 0.676 RESID 37 (V): CB 32.932 32.932 34.144 -1.212 RESID 38 (C): HA 4.781 4.781 4.683 0.098 RESID 38 (C): C 172.106 172.106 174.473 -2.367 RESID 38 (C): CA 55.218 55.218 58.210 -2.992 RESID 38 (C): CB 49.957 49.957 26.550 23.407 RESID 39 (T): N 123.385 123.385 123.110 0.275 RESID 39 (T): HA 4.998 4.998 4.784 0.214 RESID 39 (T): C 174.687 174.687 173.871 0.816 RESID 39 (T): CA 61.514 61.514 62.346 -0.832 RESID 39 (T): CB 69.880 69.880 69.048 0.832 RESID 39 (T): H 8.229 8.229 8.624 -0.395 RESID 40 (V): N 125.782 125.782 121.469 4.313 RESID 40 (V): HA 4.280 4.280 4.676 -0.396 RESID 40 (V): C 173.622 173.622 173.945 -0.323 RESID 40 (V): CA 60.407 60.407 59.685 0.722 RESID 40 (V): CB 34.800 34.800 35.439 -0.639 RESID 40 (V): H 8.892 8.892 7.880 1.012 RESID 41 (K): HA 4.905 4.905 4.611 0.294 RESID 41 (K): C 175.624 175.624 175.996 -0.372 RESID 41 (K): CA 54.247 54.247 55.574 -1.327 RESID 41 (K): CB 31.902 31.902 33.090 -1.188 RESID 42 (A): HA 4.307 4.307 4.680 -0.373 RESID 42 (A): C 175.028 175.028 175.438 -0.410 RESID 42 (A): CA 51.544 51.544 50.993 0.551 RESID 42 (A): CB 22.233 22.233 20.820 1.413 RESID 43 (H): HA 4.779 4.779 4.641 0.138 RESID 43 (H): C 172.767 172.767 176.594 -3.827 RESID 43 (H): CA 53.601 53.601 55.726 -2.125 RESID 43 (H): CB 31.299 31.299 32.383 -1.084 RESID 43 (H): H 8.722 8.722 8.282 0.440 RESID 44 (A): HA 4.040 4.040 3.954 0.086 RESID 44 (A): C 178.087 178.087 177.769 0.318 RESID 44 (A): CA 53.862 53.862 54.895 -1.033 RESID 44 (A): CB 19.024 19.024 18.833 0.191 RESID 44 (A): H 8.468 8.468 8.210 0.258 RESID 45 (N): N 113.483 113.483 111.413 2.070 RESID 45 (N): HA 4.342 4.342 4.696 -0.354 RESID 45 (N): C 174.441 174.441 174.762 -0.321 RESID 45 (N): CA 55.328 55.328 53.285 2.043 RESID 45 (N): CB 38.679 38.679 38.839 -0.160 RESID 45 (N): H 7.356 7.356 8.382 -1.026 RESID 46 (D): N 120.941 120.941 121.228 -0.287 RESID 46 (D): HA 4.591 4.591 4.760 -0.169 RESID 46 (D): C 175.724 175.724 175.832 -0.108 RESID 46 (D): CA 56.169 56.169 54.238 1.931 RESID 46 (D): CB 41.519 41.519 41.590 -0.071 RESID 46 (D): H 7.959 7.959 8.054 -0.095 RESID 47 (L): N 123.735 123.735 121.608 2.127 RESID 47 (L): HA 4.976 4.976 4.423 0.553 RESID 47 (L): C 175.735 175.735 176.989 -1.254 RESID 47 (L): CA 54.691 54.691 54.947 -0.256 RESID 47 (L): CB 43.566 43.566 42.624 0.942 RESID 47 (L): H 8.156 8.156 8.548 -0.392 RESID 48 (I): HA 6.271 6.271 5.622 0.649 RESID 48 (I): C 175.979 175.979 175.406 0.573 RESID 48 (I): CA 58.953 58.953 58.966 -0.013 RESID 48 (I): CB 44.138 44.138 41.258 2.880 RESID 49 (G): N 102.726 102.726 111.002 -8.276 RESID 49 (G): C 169.506 169.506 171.768 -2.262 RESID 49 (G): CA 48.190 48.190 45.910 2.280 RESID 49 (G): H 7.900 7.900 8.455 -0.555 RESID 50 (F): N 111.884 111.884 113.404 -1.520 RESID 50 (F): HA 3.913 3.913 3.880 0.033 RESID 50 (F): C 171.823 171.823 171.989 -0.166 RESID 50 (F): CA 55.727 55.727 56.599 -0.872 RESID 50 (F): CB 41.029 41.029 40.672 0.357 RESID 50 (F): H 8.248 8.248 7.812 0.436 RESID 51 (K): N 117.924 117.924 119.192 -1.268 RESID 51 (K): HA 5.384 5.384 5.273 0.111 RESID 51 (K): C 176.140 176.140 174.488 1.652 RESID 51 (K): CA 54.421 54.421 54.989 -0.568 RESID 51 (K): CB 37.920 37.920 37.254 0.666 RESID 51 (K): H 7.857 7.857 7.832 0.025 RESID 52 (C): HA 5.021 5.021 5.206 -0.185 RESID 52 (C): CA 52.191 52.191 56.237 -4.046 RESID 52 (C): CB 41.187 41.187 29.227 11.960 RESID 53 (P): HA 4.377 4.377 4.406 -0.029 RESID 53 (P): C 177.624 177.624 177.137 0.487 RESID 53 (P): CA 62.570 62.570 62.903 -0.333 RESID 53 (P): CB 31.256 31.256 32.458 -1.202 RESID 54 (S): HA 4.106 4.106 4.270 -0.164 RESID 54 (S): C 174.271 174.271 175.052 -0.781 RESID 54 (S): CA 61.221 61.221 59.953 1.268 RESID 54 (S): CB 63.243 63.243 63.029 0.214 RESID 55 (N): N 115.116 115.116 117.056 -1.940 RESID 55 (N): HA 4.673 4.673 4.824 -0.151 RESID 55 (N): C 174.556 174.556 174.350 0.206 RESID 55 (N): CA 53.864 53.864 53.690 0.174 RESID 55 (N): CB 36.924 36.924 38.738 -1.814 RESID 55 (N): H 8.712 8.712 8.429 0.283 RESID 56 (Y): N 120.489 120.489 119.057 1.432 RESID 56 (Y): HA 4.692 4.692 4.589 0.103 RESID 56 (Y): C 176.019 176.019 175.102 0.917 RESID 56 (Y): CA 57.469 57.469 58.258 -0.789 RESID 56 (Y): CB 38.698 38.698 41.195 -2.497 RESID 56 (Y): H 7.637 7.637 7.764 -0.127 RESID 57 (S): N 117.381 117.381 115.617 1.764 RESID 57 (S): HA 4.915 4.915 4.800 0.115 RESID 57 (S): C 173.649 173.649 173.858 -0.209 RESID 57 (S): CA 57.586 57.586 56.845 0.741 RESID 57 (S): CB 64.766 64.766 64.168 0.598 RESID 57 (S): H 9.323 9.323 8.380 0.943 RESID 58 (V): N 125.696 125.696 122.854 2.842 RESID 58 (V): HA 4.812 4.812 4.539 0.273 RESID 58 (V): C 174.911 174.911 175.492 -0.581 RESID 58 (V): CA 61.889 61.889 61.570 0.319 RESID 58 (V): CB 33.185 33.185 32.733 0.452 RESID 58 (V): H 8.474 8.474 8.755 -0.281 RESID 59 (E): HA 4.660 4.660 4.966 -0.306 RESID 59 (E): CA 52.599 52.599 52.785 -0.186 RESID 59 (E): CB 32.910 32.910 33.278 -0.368 RESID 60 (P): HA 4.700 4.700 4.619 0.081 RESID 60 (P): C 176.708 176.708 176.419 0.289 RESID 60 (P): CA 62.731 62.731 63.015 -0.284 RESID 60 (P): CB 34.006 34.006 32.630 1.376 RESID 61 (H): HA 4.363 4.363 4.618 -0.255 RESID 61 (H): C 174.320 174.320 174.745 -0.425 RESID 61 (H): CA 58.473 58.473 58.056 0.416 RESID 61 (H): CB 28.515 28.515 31.042 -2.527 RESID 62 (D): HA 5.043 5.043 4.707 0.336 RESID 62 (D): CA 51.338 51.338 53.242 -1.904 RESID 62 (D): CB 38.510 38.510 39.453 -0.944 RESID 63 (C): N 120.346 120.346 117.971 2.375 RESID 63 (C): HA 4.223 4.223 4.636 -0.413 RESID 63 (C): C 171.976 171.976 175.593 -3.617 RESID 63 (C): CA 59.504 59.504 60.516 -1.012 RESID 63 (C): CB 41.081 41.081 27.781 13.300 RESID 63 (C): H 6.446 6.446 8.222 -1.776 RESID 64 (F): N 116.155 116.155 117.620 -1.465 RESID 64 (F): HA 4.220 4.220 4.459 -0.239 RESID 64 (F): C 177.110 177.110 176.904 0.206 RESID 64 (F): CA 59.591 59.591 59.521 0.070 RESID 64 (F): CB 41.149 41.149 37.995 3.154 RESID 64 (F): H 7.697 7.697 7.621 0.076 RESID 65 (V): N 119.794 119.794 119.880 -0.086 RESID 65 (V): HA 3.965 3.965 3.746 0.219 RESID 65 (V): C 176.948 176.948 176.265 0.683 RESID 65 (V): CA 66.963 66.963 66.228 0.735 RESID 65 (V): CB 31.084 31.084 31.817 -0.733 RESID 65 (V): H 8.449 8.449 7.205 1.244 RESID 66 (S): N 113.648 113.648 110.701 2.947 RESID 66 (S): HA 5.041 5.041 4.412 0.629 RESID 66 (S): C 173.905 173.905 172.416 1.489 RESID 66 (S): CA 56.701 56.701 57.252 -0.551 RESID 66 (S): CB 65.738 65.738 63.742 1.996 RESID 66 (S): H 7.706 7.706 7.715 -0.009 RESID 67 (A): N 115.370 115.370 127.216 -11.846 RESID 67 (A): HA 4.044 4.044 4.216 -0.172 RESID 67 (A): C 175.316 175.316 174.617 0.699 RESID 67 (A): CA 52.122 52.122 51.591 0.531 RESID 67 (A): CB 23.827 23.827 20.538 3.288 RESID 67 (A): H 9.280 9.280 7.562 1.718 RESID 68 (F): N 116.820 116.820 117.356 -0.536 RESID 68 (F): HA 4.999 4.999 5.172 -0.173 RESID 68 (F): C 176.533 176.533 176.485 0.048 RESID 68 (F): CA 57.538 57.538 56.933 0.605 RESID 68 (F): CB 38.964 38.964 39.619 -0.655 RESID 68 (F): H 8.520 8.520 8.551 -0.031 RESID 69 (N): N 118.203 118.203 120.993 -2.790 RESID 69 (N): HA 5.042 5.042 5.161 -0.119 RESID 69 (N): C 176.820 176.820 177.437 -0.617 RESID 69 (N): CA 51.036 51.036 52.258 -1.222 RESID 69 (N): CB 39.494 39.494 39.447 0.047 RESID 69 (N): H 8.498 8.498 8.765 -0.267 RESID 70 (L): N 118.189 118.189 121.129 -2.940 RESID 70 (L): HA 4.279 4.279 4.381 -0.102 RESID 70 (L): C 178.484 178.484 178.052 0.432 RESID 70 (L): CA 57.764 57.764 57.896 -0.132 RESID 70 (L): CB 41.638 41.638 41.814 -0.176 RESID 70 (L): H 8.514 8.514 8.956 -0.442 RESID 71 (S): N 113.939 113.939 113.231 0.708 RESID 71 (S): HA 4.572 4.572 4.490 0.082 RESID 71 (S): C 174.682 174.682 175.091 -0.409 RESID 71 (S): CA 58.758 58.758 58.583 0.175 RESID 71 (S): CB 63.762 63.762 63.375 0.387 RESID 71 (S): H 8.049 8.049 7.950 0.099 RESID 72 (G): N 109.936 109.936 108.615 1.321 RESID 72 (G): C 173.549 173.549 173.472 0.077 RESID 72 (G): CA 45.638 45.638 45.546 0.092 RESID 72 (G): H 8.641 8.641 7.961 0.680 RESID 73 (K): N 119.884 119.884 119.122 0.762 RESID 73 (K): HA 4.553 4.553 4.497 0.056 RESID 73 (K): C 175.750 175.750 175.474 0.276 RESID 73 (K): CA 54.658 54.658 54.577 0.081 RESID 73 (K): CB 33.741 33.741 33.504 0.237 RESID 73 (K): H 7.738 7.738 7.887 -0.149 RESID 74 (N): HA 4.520 4.520 4.944 -0.424 RESID 74 (N): C 174.680 174.680 174.669 0.011 RESID 74 (N): CA 54.232 54.232 53.077 1.155 RESID 74 (N): CB 39.327 39.327 38.938 0.389 RESID 75 (E): N 124.834 124.834 126.392 -1.558 RESID 75 (E): HA 4.598 4.598 4.492 0.106 RESID 75 (E): C 174.547 174.547 174.512 0.035 RESID 75 (E): CA 54.887 54.887 54.541 0.346 RESID 75 (E): CB 32.908 32.908 32.797 0.111 RESID 75 (E): H 8.835 8.835 8.354 0.481 RESID 76 (N): N 121.549 121.549 122.335 -0.786 RESID 76 (N): HA 4.675 4.675 4.812 -0.137 RESID 76 (N): C 175.670 175.670 175.467 0.203 RESID 76 (N): CA 54.120 54.120 54.055 0.065 RESID 76 (N): CB 39.042 39.042 38.687 0.355 RESID 76 (N): H 8.580 8.580 8.632 -0.052 RESID 77 (L): N 125.808 125.808 124.021 1.787 RESID 77 (L): HA 4.107 4.107 4.541 -0.434 RESID 77 (L): C 178.104 178.104 176.972 1.132 RESID 77 (L): CA 55.991 55.991 54.288 1.703 RESID 77 (L): CB 42.384 42.384 42.567 -0.183 RESID 77 (L): H 8.610 8.610 8.381 0.229 RESID 78 (E): HA 4.016 4.016 4.326 -0.310 RESID 78 (E): C 176.833 176.833 177.367 -0.534 RESID 78 (E): CA 59.650 59.650 58.714 0.936 RESID 78 (E): CB 29.684 29.684 28.995 0.689 RESID 79 (N): N 114.719 114.719 115.740 -1.021 RESID 79 (N): HA 4.564 4.564 4.429 0.135 RESID 79 (N): C 175.510 175.510 176.049 -0.539 RESID 79 (N): CA 54.392 54.392 55.063 -0.671 RESID 79 (N): CB 38.718 38.718 37.674 1.044 RESID 79 (N): H 8.257 8.257 8.535 -0.278 RESID 80 (K): N 118.906 118.906 118.473 0.433 RESID 80 (K): HA 4.293 4.293 4.240 0.053 RESID 80 (K): C 175.748 175.748 175.782 -0.034 RESID 80 (K): CA 57.765 57.765 56.620 1.145 RESID 80 (K): CB 34.345 34.345 33.880 0.465 RESID 80 (K): H 7.818 7.818 7.225 0.593 RESID 81 (L): HA 4.150 4.150 4.371 -0.221 RESID 81 (L): C 174.688 174.688 175.102 -0.414 RESID 81 (L): CA 54.522 54.522 53.520 1.002 RESID 81 (L): CB 43.063 43.063 44.384 -1.321 RESID 82 (K): HA 4.169 4.169 4.150 0.019 RESID 82 (K): C 175.701 175.701 175.714 -0.013 RESID 82 (K): CA 56.168 56.168 56.247 -0.079 RESID 82 (K): CB 30.017 30.017 30.935 -0.918 RESID 83 (L): N 120.762 120.762 125.543 -4.781 RESID 83 (L): HA 4.420 4.420 4.175 0.245 RESID 83 (L): C 177.184 177.184 177.387 -0.203 RESID 83 (L): CA 55.219 55.219 55.353 -0.134 RESID 83 (L): CB 42.311 42.311 42.179 0.132 RESID 83 (L): H 7.485 7.485 7.927 -0.442 RESID 84 (T): N 110.955 110.955 115.220 -4.265 RESID 84 (T): HA 4.712 4.712 4.526 0.186 RESID 84 (T): C 173.001 173.001 174.517 -1.516 RESID 84 (T): CA 59.883 59.883 60.508 -0.625 RESID 84 (T): CB 71.825 71.825 71.883 -0.058 RESID 84 (T): H 8.519 8.519 8.548 -0.029 RESID 85 (N): N 117.589 117.589 118.399 -0.810 RESID 85 (N): HA 4.146 4.146 4.385 -0.239 RESID 85 (N): C 173.572 173.572 174.334 -0.762 RESID 85 (N): CA 54.319 54.319 53.910 0.409 RESID 85 (N): CB 38.908 38.908 37.639 1.269 RESID 85 (N): H 8.850 8.850 8.787 0.063 RESID 86 (I): HA 4.292 4.292 4.207 0.085 RESID 86 (I): C 177.346 177.346 176.143 1.203 RESID 86 (I): CA 62.807 62.807 61.496 1.311 RESID 86 (I): CB 38.699 38.699 38.856 -0.157 RESID 87 (I): N 131.807 131.807 129.281 2.526 RESID 87 (I): HA 4.255 4.255 4.506 -0.251 RESID 87 (I): C 174.493 174.493 174.419 0.074 RESID 87 (I): CA 60.152 60.152 59.988 0.164 RESID 87 (I): CB 41.110 41.110 38.865 2.245 RESID 87 (I): H 9.166 9.166 8.342 0.824 RESID 88 (M): HA 4.017 4.017 4.564 -0.547 RESID 88 (M): C 173.613 173.613 174.405 -0.792 RESID 88 (M): CA 53.287 53.287 54.758 -1.471 RESID 88 (M): CB 33.478 33.478 34.770 -1.292 RESID 89 (D): HA 4.697 4.697 4.892 -0.195 RESID 89 (D): C 176.750 176.750 175.615 1.135 RESID 89 (D): CA 52.101 52.101 52.426 -0.325 RESID 89 (D): CB 40.191 40.191 42.230 -2.039 RESID 90 (H): HA 4.441 4.441 4.325 0.116 RESID 90 (H): C 175.625 175.625 176.130 -0.505 RESID 90 (H): CA 58.254 58.254 58.905 -0.651 RESID 90 (H): CB 28.579 28.579 30.227 -1.648 RESID 91 (Y): HA 4.440 4.440 4.234 0.206 RESID 91 (Y): C 177.915 177.915 175.617 2.298 RESID 91 (Y): CA 60.760 60.760 60.834 -0.074 RESID 91 (Y): CB 38.067 38.067 39.055 -0.988 RESID 92 (N): N 113.661 113.661 114.267 -0.606 RESID 92 (N): HA 4.773 4.773 4.543 0.230 RESID 92 (N): C 174.762 174.762 174.812 -0.050 RESID 92 (N): CA 52.615 52.615 52.922 -0.307 RESID 92 (N): CB 39.282 39.282 38.845 0.437 RESID 92 (N): H 7.713 7.713 7.918 -0.205 RESID 93 (N): N 125.176 125.176 114.317 10.859 RESID 93 (N): HA 4.709 4.709 4.323 0.386 RESID 93 (N): C 172.729 172.729 173.220 -0.491 RESID 93 (N): CA 52.735 52.735 54.418 -1.683 RESID 93 (N): CB 37.961 37.961 36.723 1.238 RESID 93 (N): H 7.804 7.804 7.877 -0.073 RESID 94 (T): N 109.900 109.900 112.319 -2.419 RESID 94 (T): HA 4.852 4.852 5.001 -0.149 RESID 94 (T): C 170.824 170.824 171.863 -1.039 RESID 94 (T): CA 61.817 61.817 60.291 1.526 RESID 94 (T): CB 71.074 71.074 71.234 -0.160 RESID 94 (T): H 7.654 7.654 7.276 0.378 RESID 95 (F): N 126.721 126.721 125.129 1.592 RESID 95 (F): HA 5.108 5.108 5.347 -0.239 RESID 95 (F): C 174.143 174.143 174.157 -0.014 RESID 95 (F): CA 55.569 55.569 55.388 0.181 RESID 95 (F): CB 42.793 42.793 42.470 0.323 RESID 95 (F): H 8.166 8.166 7.667 0.499 RESID 96 (Y): N 115.709 115.709 119.893 -4.184 RESID 96 (Y): HA 6.067 6.067 5.612 0.455 RESID 96 (Y): C 175.734 175.734 174.877 0.857 RESID 96 (Y): CA 56.432 56.432 56.684 -0.252 RESID 96 (Y): CB 44.167 44.167 42.807 1.360 RESID 96 (Y): H 9.149 9.149 8.695 0.454 RESID 97 (S): N 109.503 109.503 114.821 -5.318 RESID 97 (S): HA 4.430 4.430 4.907 -0.477 RESID 97 (S): C 170.684 170.684 173.134 -2.450 RESID 97 (S): CA 59.324 59.324 56.594 2.730 RESID 97 (S): CB 66.341 66.341 65.287 1.054 RESID 97 (S): H 8.921 8.921 9.295 -0.374 RESID 98 (R): HA 5.394 5.394 4.660 0.734 RESID 98 (R): C 175.850 175.850 175.272 0.578 RESID 98 (R): CA 54.176 54.176 55.146 -0.970 RESID 98 (R): CB 33.127 33.127 31.941 1.186 RESID 99 (L): HA 4.330 4.330 4.718 -0.388 RESID 99 (L): CA 53.806 53.806 52.812 0.994 RESID 99 (L): CB 40.903 40.903 42.149 -1.246 RESID 100 (P): HA 4.676 4.676 4.394 0.282 RESID 100 (P): C 175.744 175.744 176.274 -0.530 RESID 100 (P): CA 62.289 62.289 63.154 -0.865 RESID 100 (P): CB 32.786 32.786 32.615 0.171 RESID 101 (S): HA 4.126 4.126 4.344 -0.218 RESID 101 (S): C 173.214 173.214 174.185 -0.971 RESID 101 (S): CA 60.265 60.265 59.762 0.503 RESID 101 (S): CB 63.660 63.660 63.720 -0.060 RESID 102 (L): N 121.389 121.389 121.515 -0.126 RESID 102 (L): HA 4.532 4.532 4.561 -0.029 RESID 102 (L): C 175.187 175.187 175.205 -0.018 RESID 102 (L): CA 54.686 54.686 54.741 -0.055 RESID 102 (L): CB 44.380 44.380 44.285 0.095 RESID 102 (L): H 7.179 7.179 7.386 -0.207 RESID 103 (I): HA 4.443 4.443 4.500 -0.057 RESID 103 (I): C 175.490 175.490 176.012 -0.522 RESID 103 (I): CA 59.909 59.909 61.328 -1.419 RESID 103 (I): CB 39.678 39.678 39.557 0.121 RESID 104 (S): N 120.807 120.807 121.356 -0.549 RESID 104 (S): HA 4.581 4.581 4.564 0.017 RESID 104 (S): C 173.234 173.234 174.292 -1.058 RESID 104 (S): CA 58.166 58.166 58.088 0.078 RESID 104 (S): CB 64.341 64.341 63.647 0.694 RESID 104 (S): H 8.471 8.471 8.420 0.051 RESID 105 (D): N 119.103 119.103 122.725 -3.622 RESID 105 (D): HA 4.649 4.649 4.809 -0.160 RESID 105 (D): C 174.991 174.991 175.832 -0.841 RESID 105 (D): CA 53.734 53.734 54.181 -0.447 RESID 105 (D): CB 42.477 42.477 42.067 0.410 RESID 105 (D): H 8.060 8.060 8.054 0.006 RESID 106 (N): N 116.036 116.036 118.321 -2.285 RESID 106 (N): HA 4.735 4.735 4.883 -0.148 RESID 106 (N): C 174.308 174.308 175.550 -1.242 RESID 106 (N): CA 53.780 53.780 52.084 1.696 RESID 106 (N): CB 39.022 39.022 38.034 0.988 RESID 106 (N): H 8.389 8.389 8.536 -0.147 RESID 107 (W): N 119.645 119.645 120.048 -0.403 RESID 107 (W): HA 4.829 4.829 4.728 0.101 RESID 107 (W): C 174.949 174.949 174.135 0.814 RESID 107 (W): CA 56.192 56.192 56.231 -0.039 RESID 107 (W): CB 32.213 32.213 29.700 2.513 RESID 107 (W): H 7.846 7.846 7.800 0.046 RESID 108 (K): HA 5.462 5.462 4.777 0.685 RESID 108 (K): C 174.986 174.986 174.850 0.136 RESID 108 (K): CA 56.196 56.196 55.203 0.993 RESID 108 (K): CB 36.215 36.215 36.536 -0.321 RESID 109 (F): HA 5.545 5.545 5.129 0.416 RESID 109 (F): C 172.950 172.950 172.567 0.383 RESID 109 (F): CA 56.420 56.420 56.779 -0.359 RESID 109 (F): CB 41.891 41.891 42.286 -0.395 RESID 110 (F): N 115.390 115.390 114.691 0.699 RESID 110 (F): HA 6.032 6.032 5.108 0.924 RESID 110 (F): C 173.892 173.892 173.658 0.234 RESID 110 (F): CA 56.232 56.232 55.357 0.875 RESID 110 (F): CB 43.366 43.366 40.907 2.459 RESID 110 (F): H 9.267 9.267 7.597 1.670 RESID 111 (C): N 116.463 116.463 117.500 -1.037 RESID 111 (C): HA 5.061 5.061 4.923 0.138 RESID 111 (C): C 171.900 171.900 173.084 -1.184 RESID 111 (C): CA 53.852 53.852 57.481 -3.629 RESID 111 (C): CB 47.830 47.830 31.216 16.614 RESID 111 (C): H 9.274 9.274 8.647 0.627 RESID 112 (V): HA 5.202 5.202 5.251 -0.049 RESID 112 (V): C 175.041 175.041 174.481 0.560 RESID 112 (V): CA 60.443 60.443 60.321 0.122 RESID 112 (V): CB 36.577 36.577 36.275 0.302 RESID 112 (V): H 9.605 9.605 8.397 1.208 RESID 113 (C): HA 5.760 5.760 5.581 0.179 RESID 113 (C): C 173.601 173.601 174.020 -0.419 RESID 113 (C): CA 52.821 52.821 57.444 -4.623 RESID 113 (C): CB 43.946 43.946 30.073 13.873 RESID 114 (S): N 117.968 117.968 117.868 0.100 RESID 114 (S): HA 5.093 5.093 5.058 0.035 RESID 114 (S): C 172.267 172.267 172.750 -0.483 RESID 114 (S): CA 56.677 56.677 57.761 -1.084 RESID 114 (S): CB 66.795 66.795 65.751 1.044 RESID 114 (S): H 9.250 9.250 9.275 -0.025 RESID 115 (K): HA 4.106 4.106 4.500 -0.394 RESID 115 (K): C 174.527 174.527 174.332 0.195 RESID 115 (K): CA 55.922 55.922 55.392 0.530 RESID 115 (K): CB 34.009 34.009 36.086 -2.077 RESID 115 (K): H 8.705 8.705 8.405 0.300 RESID 116 (D): HA 4.191 4.191 4.525 -0.334 RESID 116 (D): C 176.002 176.002 176.727 -0.725 RESID 116 (D): CA 56.314 56.314 55.274 1.040 RESID 116 (D): CB 40.447 40.447 40.976 -0.529 RESID 117 (N): N 116.913 116.913 118.107 -1.194 RESID 117 (N): HA 4.439 4.439 4.313 0.126 RESID 117 (N): C 174.246 174.246 173.525 0.721 RESID 117 (N): CA 54.433 54.433 54.269 0.164 RESID 117 (N): CB 38.182 38.182 38.206 -0.024 RESID 117 (N): H 8.752 8.752 8.658 0.094 RESID 118 (E): N 116.615 116.615 117.972 -1.357 RESID 118 (E): HA 4.760 4.760 4.424 0.336 RESID 118 (E): C 177.397 177.397 174.965 2.432 RESID 118 (E): CA 54.309 54.309 55.355 -1.046 RESID 118 (E): CB 31.091 31.091 33.357 -2.266 RESID 118 (E): H 7.819 7.819 8.155 -0.336 RESID 119 (K): HA 4.165 4.165 4.252 -0.087 RESID 119 (K): C 177.626 177.626 177.230 0.396 RESID 119 (K): CA 57.540 57.540 55.993 1.547 RESID 119 (K): CB 32.845 32.845 32.416 0.429 RESID 120 (K): HA 4.305 4.305 4.521 -0.216 RESID 120 (K): C 174.312 174.312 175.821 -1.509 RESID 120 (K): CA 57.106 57.106 55.782 1.324 RESID 120 (K): CB 33.188 33.188 33.650 -0.462 RESID 121 (L): HA 4.559 4.559 4.228 0.331 RESID 121 (L): C 174.893 174.893 174.996 -0.103 RESID 121 (L): CA 52.604 52.604 53.571 -0.967 RESID 121 (L): CB 39.606 39.606 43.001 -3.395 RESID 122 (V): HA 4.361 4.361 4.625 -0.264 RESID 122 (V): C 173.909 173.909 174.368 -0.459 RESID 122 (V): CA 62.028 62.028 61.019 1.009 RESID 122 (V): CB 33.594 33.594 33.847 -0.253 RESID 123 (F): HA 5.175 5.175 5.214 -0.039 RESID 123 (F): C 173.230 173.230 173.346 -0.116 RESID 123 (F): CA 56.314 56.314 55.512 0.802 RESID 123 (F): CB 40.832 40.832 41.738 -0.906 RESID 124 (T): N 121.688 121.688 123.313 -1.625 RESID 124 (T): HA 4.885 4.885 4.632 0.253 RESID 124 (T): C 170.874 170.874 172.212 -1.338 RESID 124 (T): CA 60.087 60.087 59.710 0.377 RESID 124 (T): CB 70.942 70.942 71.258 -0.316 RESID 124 (T): H 8.493 8.493 8.021 0.472 RESID 125 (V): N 125.781 125.781 121.399 4.382 RESID 125 (V): HA 4.516 4.516 5.050 -0.534 RESID 125 (V): C 173.796 173.796 173.180 0.616 RESID 125 (V): CA 59.792 59.792 58.590 1.202 RESID 125 (V): CB 33.234 33.234 35.063 -1.829 RESID 125 (V): H 8.275 8.275 7.782 0.493 RESID 126 (E): HA 4.889 4.889 4.667 0.222 RESID 126 (E): C 173.519 173.519 174.749 -1.230 RESID 126 (E): CA 53.966 53.966 54.773 -0.807 RESID 126 (E): CB 32.962 32.962 33.707 -0.745 RESID 126 (E): H 8.262 8.262 7.917 0.345 N HA C CA CB H RESID 3 (V): ----- -0.144 0.357 -0.194 0.364 ----- RESID 4 (K): 1.524 -0.108 -1.639 1.039 -0.525 0.299 RESID 5 (G): 0.563 ----- 1.621 0.837 ----- -0.005 RESID 6 (C): -5.420 0.278 -1.968 -2.753 21.741 -1.454 RESID 7 (D): ----- -0.229 0.006 -0.545 -0.635 ----- RESID 8 (F): ----- 0.331 -1.795 0.740 0.071 ----- RESID 9 (T): -6.358 0.139 -0.100 -0.635 0.187 0.844 RESID 10 (T): 0.942 -0.127 -3.168 -0.232 -3.290 -0.642 RESID 11 (S): -2.656 -0.395 0.256 -0.791 0.169 -0.786 RESID 12 (E): 4.760 0.064 -0.141 -0.547 0.397 0.099 RESID 13 (S): -2.816 -0.411 1.979 -0.531 -0.709 -0.554 RESID 14 (T): 3.432 -0.099 -0.276 -0.255 0.141 0.391 RESID 15 (I): 6.972 -0.284 2.071 1.865 3.038 0.491 RESID 16 (F): -3.621 -0.105 -0.428 1.649 0.757 0.161 RESID 17 (S): -3.666 -0.390 -0.751 0.453 -0.344 -0.005 RESID 18 (K): 1.469 0.257 -0.853 -0.009 -1.065 0.657 RESID 19 (G): 3.379 ----- -0.353 -0.002 ----- 0.048 RESID 20 (Y): -0.057 -0.124 -0.836 0.098 0.906 -0.905 RESID 21 (S): -0.326 -0.115 0.178 0.839 0.385 0.362 RESID 22 (I): 2.686 0.190 1.224 -0.621 0.020 0.023 RESID 23 (N): ----- -0.096 -0.642 -0.299 -0.124 ----- RESID 24 (E): -0.119 0.145 0.091 -0.976 1.645 -0.746 RESID 25 (I): ----- 0.019 -0.082 -0.004 0.266 ----- RESID 26 (S): 0.540 0.123 -0.079 0.050 -0.345 -0.430 RESID 27 (N): -0.602 0.339 0.717 1.077 2.202 -0.062 RESID 28 (K): -2.771 0.298 0.994 -0.497 1.490 -0.348 RESID 29 (S): ----- -0.065 0.069 1.227 -0.118 ----- RESID 30 (S): -2.157 0.002 -1.014 0.664 -0.337 -0.223 RESID 31 (N): 0.379 0.268 -1.637 -1.694 0.658 -0.449 RESID 32 (N): 0.846 0.047 -0.502 -0.588 0.930 0.448 RESID 33 (Q): 4.500 0.019 -0.471 -1.539 -0.461 0.403 RESID 34 (Q): ----- -0.172 -0.742 -0.189 -1.818 0.121 RESID 35 (D): ----- -0.482 0.554 0.439 -2.453 0.281 RESID 36 (I): -2.859 -0.061 -0.882 0.710 0.299 0.047 RESID 37 (V): ----- -0.252 -0.537 0.676 -1.212 ----- RESID 38 (C): ----- 0.098 -2.367 -2.992 23.407 ----- RESID 39 (T): 0.275 0.214 0.816 -0.832 0.832 -0.395 RESID 40 (V): 4.313 -0.396 -0.323 0.722 -0.639 1.012 RESID 41 (K): ----- 0.294 -0.372 -1.327 -1.188 ----- RESID 42 (A): ----- -0.373 -0.410 0.551 1.413 ----- RESID 43 (H): ----- 0.138 -3.827 -2.125 -1.084 0.440 RESID 44 (A): ----- 0.086 0.318 -1.033 0.191 0.258 RESID 45 (N): 2.070 -0.354 -0.321 2.043 -0.160 -1.026 RESID 46 (D): -0.287 -0.169 -0.108 1.931 -0.071 -0.095 RESID 47 (L): 2.127 0.553 -1.254 -0.256 0.942 -0.392 RESID 48 (I): ----- 0.649 0.573 -0.013 2.880 ----- RESID 49 (G): -8.276 ----- -2.262 2.280 ----- -0.555 RESID 50 (F): -1.520 0.033 -0.166 -0.872 0.357 0.436 RESID 51 (K): -1.268 0.111 1.652 -0.568 0.666 0.025 RESID 52 (C): ----- -0.185 ----- -4.046 11.960 ----- RESID 53 (P): ----- -0.029 0.487 -0.333 -1.202 ----- RESID 54 (S): ----- -0.164 -0.781 1.268 0.214 ----- RESID 55 (N): -1.940 -0.151 0.206 0.174 -1.814 0.283 RESID 56 (Y): 1.432 0.103 0.917 -0.789 -2.497 -0.127 RESID 57 (S): 1.764 0.115 -0.209 0.741 0.598 0.943 RESID 58 (V): 2.842 0.273 -0.581 0.319 0.452 -0.281 RESID 59 (E): ----- -0.306 ----- -0.186 -0.368 ----- RESID 60 (P): ----- 0.081 0.289 -0.284 1.376 ----- RESID 61 (H): ----- -0.255 -0.425 0.416 -2.527 ----- RESID 62 (D): ----- 0.336 ----- -1.904 -0.944 ----- RESID 63 (C): 2.375 -0.413 -3.617 -1.012 13.300 -1.776 RESID 64 (F): -1.465 -0.239 0.206 0.070 3.154 0.076 RESID 65 (V): -0.086 0.219 0.683 0.735 -0.733 1.244 RESID 66 (S): 2.947 0.629 1.489 -0.551 1.996 -0.009 RESID 67 (A): -11.846 -0.172 0.699 0.531 3.288 1.718 RESID 68 (F): -0.536 -0.173 0.048 0.605 -0.655 -0.031 RESID 69 (N): -2.790 -0.119 -0.617 -1.222 0.047 -0.267 RESID 70 (L): -2.940 -0.102 0.432 -0.132 -0.176 -0.442 RESID 71 (S): 0.708 0.082 -0.409 0.175 0.387 0.099 RESID 72 (G): 1.321 ----- 0.077 0.092 ----- 0.680 RESID 73 (K): 0.762 0.056 0.276 0.081 0.237 -0.149 RESID 74 (N): ----- -0.424 0.011 1.155 0.389 ----- RESID 75 (E): -1.558 0.106 0.035 0.346 0.111 0.481 RESID 76 (N): -0.786 -0.137 0.203 0.065 0.355 -0.052 RESID 77 (L): 1.787 -0.434 1.132 1.703 -0.183 0.229 RESID 78 (E): ----- -0.310 -0.534 0.936 0.689 ----- RESID 79 (N): -1.021 0.135 -0.539 -0.671 1.044 -0.278 RESID 80 (K): 0.433 0.053 -0.034 1.145 0.465 0.593 RESID 81 (L): ----- -0.221 -0.414 1.002 -1.321 ----- RESID 82 (K): ----- 0.019 -0.013 -0.079 -0.918 ----- RESID 83 (L): -4.781 0.245 -0.203 -0.134 0.132 -0.442 RESID 84 (T): -4.265 0.186 -1.516 -0.625 -0.058 -0.029 RESID 85 (N): -0.810 -0.239 -0.762 0.409 1.269 0.063 RESID 86 (I): ----- 0.085 1.203 1.311 -0.157 ----- RESID 87 (I): 2.526 -0.251 0.074 0.164 2.245 0.824 RESID 88 (M): ----- -0.547 -0.792 -1.471 -1.292 ----- RESID 89 (D): ----- -0.195 1.135 -0.325 -2.039 ----- RESID 90 (H): ----- 0.116 -0.505 -0.651 -1.648 ----- RESID 91 (Y): ----- 0.206 2.298 -0.074 -0.988 ----- RESID 92 (N): -0.606 0.230 -0.050 -0.307 0.437 -0.205 RESID 93 (N): 10.859 0.386 -0.491 -1.683 1.238 -0.073 RESID 94 (T): -2.419 -0.149 -1.039 1.526 -0.160 0.378 RESID 95 (F): 1.592 -0.239 -0.014 0.181 0.323 0.499 RESID 96 (Y): -4.184 0.455 0.857 -0.252 1.360 0.454 RESID 97 (S): -5.318 -0.477 -2.450 2.730 1.054 -0.374 RESID 98 (R): ----- 0.734 0.578 -0.970 1.186 ----- RESID 99 (L): ----- -0.388 ----- 0.994 -1.246 ----- RESID 100 (P): ----- 0.282 -0.530 -0.865 0.171 ----- RESID 101 (S): ----- -0.218 -0.971 0.503 -0.060 ----- RESID 102 (L): -0.126 -0.029 -0.018 -0.055 0.095 -0.207 RESID 103 (I): ----- -0.057 -0.522 -1.419 0.121 ----- RESID 104 (S): -0.549 0.017 -1.058 0.078 0.694 0.051 RESID 105 (D): -3.622 -0.160 -0.841 -0.447 0.410 0.006 RESID 106 (N): -2.285 -0.148 -1.242 1.696 0.988 -0.147 RESID 107 (W): -0.403 0.101 0.814 -0.039 2.513 0.046 RESID 108 (K): ----- 0.685 0.136 0.993 -0.321 ----- RESID 109 (F): ----- 0.416 0.383 -0.359 -0.395 ----- RESID 110 (F): 0.699 0.924 0.234 0.875 2.459 1.670 RESID 111 (C): -1.037 0.138 -1.184 -3.629 16.614 0.627 RESID 112 (V): ----- -0.049 0.560 0.122 0.302 1.208 RESID 113 (C): ----- 0.179 -0.419 -4.623 13.873 ----- RESID 114 (S): 0.100 0.035 -0.483 -1.084 1.044 -0.025 RESID 115 (K): ----- -0.394 0.195 0.530 -2.077 0.300 RESID 116 (D): ----- -0.334 -0.725 1.040 -0.529 ----- RESID 117 (N): -1.194 0.126 0.721 0.164 -0.024 0.094 RESID 118 (E): -1.357 0.336 2.432 -1.046 -2.266 -0.336 RESID 119 (K): ----- -0.087 0.396 1.547 0.429 ----- RESID 120 (K): ----- -0.216 -1.509 1.324 -0.462 ----- RESID 121 (L): ----- 0.331 -0.103 -0.967 -3.395 ----- RESID 122 (V): ----- -0.264 -0.459 1.009 -0.253 ----- RESID 123 (F): ----- -0.039 -0.116 0.802 -0.906 ----- RESID 124 (T): -1.625 0.253 -1.338 0.377 -0.316 0.472 RESID 125 (V): 4.382 -0.534 0.616 1.202 -1.829 0.493 RESID 126 (E): ----- 0.222 -1.230 -0.807 -0.745 0.345 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 76 Average Difference: 0.356 +/- 3.303 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 129 Average Difference: -0.006 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 121 Average Difference: 0.214 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 125 Average Difference: 0.037 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 4.054 ppm Count: 121 Average Difference: -0.864 +/- 3.978 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 83 Average Difference: -0.077 +/- 0.581 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.290 -0.121 RESID 2 (K): C 176.160 176.160 176.201 -0.041 RESID 2 (K): CA 55.965 55.965 55.848 0.117 RESID 2 (K): CB 33.265 33.265 33.286 -0.021 RESID 3 (V): HA 3.913 3.913 4.228 -0.315 RESID 3 (V): C 175.820 175.820 175.531 0.289 RESID 3 (V): CA 62.488 62.488 60.924 1.564 RESID 3 (V): CB 32.780 32.780 33.076 -0.296 RESID 4 (K): N 129.029 129.029 126.797 2.232 RESID 4 (K): HA 4.507 4.507 4.695 -0.188 RESID 4 (K): C 174.923 174.923 176.841 -1.918 RESID 4 (K): CA 57.303 57.303 55.600 1.703 RESID 4 (K): CB 32.251 32.251 32.092 0.159 RESID 4 (K): H 8.507 8.507 8.441 0.066 RESID 5 (G): N 110.242 110.242 109.934 0.308 RESID 5 (G): C 173.333 173.333 171.698 1.635 RESID 5 (G): CA 46.264 46.264 45.584 0.680 RESID 5 (G): H 8.138 8.138 7.968 0.170 RESID 6 (C): N 114.306 114.306 119.922 -5.616 RESID 6 (C): HA 5.251 5.251 5.259 -0.008 RESID 6 (C): C 170.891 170.891 173.004 -2.113 RESID 6 (C): CA 54.850 54.850 57.171 -2.321 RESID 6 (C): CB 51.150 51.150 29.669 21.481 RESID 6 (C): H 6.750 6.750 8.399 -1.649 RESID 7 (D): HA 4.748 4.748 5.015 -0.267 RESID 7 (D): C 175.607 175.607 175.751 -0.144 RESID 7 (D): CA 52.238 52.238 52.135 0.103 RESID 7 (D): CB 41.617 41.617 42.125 -0.508 RESID 8 (F): HA 4.877 4.877 4.547 0.330 RESID 8 (F): C 173.972 173.972 175.911 -1.939 RESID 8 (F): CA 59.455 59.455 58.577 0.878 RESID 8 (F): CB 39.219 39.219 38.842 0.377 RESID 9 (T): N 105.421 105.421 112.777 -7.356 RESID 9 (T): HA 4.611 4.611 4.447 0.164 RESID 9 (T): C 174.505 174.505 174.932 -0.427 RESID 9 (T): CA 61.988 61.988 63.532 -1.544 RESID 9 (T): CB 70.385 70.385 70.373 0.012 RESID 9 (T): H 8.996 8.996 8.891 0.105 RESID 10 (T): N 118.757 118.757 116.695 2.062 RESID 10 (T): HA 4.526 4.526 4.568 -0.042 RESID 10 (T): C 171.202 171.202 174.408 -3.206 RESID 10 (T): CA 60.774 60.774 61.324 -0.550 RESID 10 (T): CB 68.040 68.040 71.867 -3.827 RESID 10 (T): H 7.199 7.199 7.721 -0.522 RESID 11 (S): N 117.117 117.117 119.343 -2.226 RESID 11 (S): HA 3.907 3.907 4.269 -0.362 RESID 11 (S): C 174.988 174.988 174.753 0.235 RESID 11 (S): CA 59.563 59.563 60.947 -1.384 RESID 11 (S): CB 63.599 63.599 63.524 0.075 RESID 11 (S): H 7.997 7.997 8.737 -0.740 RESID 12 (E): N 125.013 125.013 122.073 2.940 RESID 12 (E): HA 4.565 4.565 4.440 0.125 RESID 12 (E): C 175.108 175.108 174.949 0.159 RESID 12 (E): CA 54.259 54.259 55.372 -1.113 RESID 12 (E): CB 28.928 28.928 30.604 -1.676 RESID 12 (E): H 8.375 8.375 8.158 0.217 RESID 13 (S): N 114.959 114.959 120.749 -5.790 RESID 13 (S): HA 4.130 4.130 4.770 -0.640 RESID 13 (S): C 176.833 176.833 174.673 2.160 RESID 13 (S): CA 58.707 58.707 57.253 1.454 RESID 13 (S): CB 63.598 63.598 64.078 -0.479 RESID 13 (S): H 7.879 7.879 8.706 -0.827 RESID 14 (T): N 117.688 117.688 118.883 -1.195 RESID 14 (T): HA 4.348 4.348 4.254 0.094 RESID 14 (T): C 174.550 174.550 174.812 -0.262 RESID 14 (T): CA 62.435 62.435 63.910 -1.475 RESID 14 (T): CB 69.114 69.114 68.936 0.178 RESID 14 (T): H 8.978 8.978 8.896 0.082 RESID 15 (I): N 118.851 118.851 111.014 7.837 RESID 15 (I): HA 4.038 4.038 4.263 -0.225 RESID 15 (I): C 175.389 175.389 173.739 1.650 RESID 15 (I): CA 62.700 62.700 60.955 1.745 RESID 15 (I): CB 41.447 41.447 39.047 2.400 RESID 15 (I): H 7.947 7.947 7.658 0.289 RESID 16 (F): N 116.409 116.409 119.013 -2.604 RESID 16 (F): HA 5.518 5.518 5.728 -0.210 RESID 16 (F): C 176.700 176.700 176.995 -0.295 RESID 16 (F): CA 57.462 57.462 56.016 1.446 RESID 16 (F): CB 42.712 42.712 42.329 0.383 RESID 16 (F): H 7.792 7.792 7.468 0.324 RESID 17 (S): N 114.126 114.126 117.426 -3.300 RESID 17 (S): HA 3.984 3.984 4.373 -0.389 RESID 17 (S): C 174.203 174.203 174.976 -0.773 RESID 17 (S): CA 61.176 61.176 60.429 0.747 RESID 17 (S): CB 63.438 63.438 63.924 -0.486 RESID 17 (S): H 8.666 8.666 9.030 -0.364 RESID 18 (K): N 122.828 122.828 122.689 0.139 RESID 18 (K): HA 4.758 4.758 4.481 0.277 RESID 18 (K): C 174.029 174.029 174.975 -0.946 RESID 18 (K): CA 55.661 55.661 55.665 -0.004 RESID 18 (K): CB 35.049 35.049 34.753 0.296 RESID 18 (K): H 8.031 8.031 7.521 0.510 RESID 19 (G): N 112.051 112.051 111.656 0.395 RESID 19 (G): C 172.307 172.307 172.725 -0.418 RESID 19 (G): CA 44.946 44.946 44.837 0.109 RESID 19 (G): H 8.092 8.092 8.014 0.078 RESID 20 (Y): N 120.060 120.060 120.075 -0.015 RESID 20 (Y): HA 4.570 4.570 4.868 -0.298 RESID 20 (Y): C 173.557 173.557 174.738 -1.181 RESID 20 (Y): CA 57.512 57.512 56.944 0.569 RESID 20 (Y): CB 43.091 43.091 42.933 0.158 RESID 20 (Y): H 7.968 7.968 8.833 -0.865 RESID 21 (S): N 115.201 115.201 116.300 -1.099 RESID 21 (S): HA 4.562 4.562 4.777 -0.215 RESID 21 (S): C 176.172 176.172 176.295 -0.123 RESID 21 (S): CA 56.537 56.537 55.513 1.024 RESID 21 (S): CB 65.257 65.257 64.856 0.402 RESID 21 (S): H 8.761 8.761 8.612 0.149 RESID 22 (I): N 122.867 122.867 122.463 0.404 RESID 22 (I): HA 4.159 4.159 3.816 0.343 RESID 22 (I): C 177.561 177.561 177.144 0.417 RESID 22 (I): CA 62.713 62.713 64.231 -1.518 RESID 22 (I): CB 37.855 37.855 37.731 0.124 RESID 22 (I): H 8.646 8.646 8.700 -0.054 RESID 23 (N): HA 4.545 4.545 4.635 -0.090 RESID 23 (N): C 176.647 176.647 176.340 0.307 RESID 23 (N): CA 55.506 55.506 55.352 0.154 RESID 23 (N): CB 38.453 38.453 38.486 -0.033 RESID 24 (E): N 118.601 118.601 118.216 0.385 RESID 24 (E): HA 4.286 4.286 4.075 0.211 RESID 24 (E): C 177.998 177.998 178.641 -0.643 RESID 24 (E): CA 58.306 58.306 58.972 -0.666 RESID 24 (E): CB 30.658 30.658 29.950 0.708 RESID 24 (E): H 7.837 7.837 8.240 -0.403 RESID 25 (I): HA 4.173 4.173 4.022 0.151 RESID 25 (I): C 176.641 176.641 176.968 -0.327 RESID 25 (I): CA 62.612 62.612 63.775 -1.163 RESID 25 (I): CB 38.360 38.360 38.468 -0.108 RESID 26 (S): N 116.293 116.293 115.963 0.330 RESID 26 (S): HA 4.663 4.663 4.516 0.147 RESID 26 (S): C 174.462 174.462 173.183 1.279 RESID 26 (S): CA 58.392 58.392 57.023 1.369 RESID 26 (S): CB 64.380 64.380 63.508 0.872 RESID 26 (S): H 7.813 7.813 7.828 -0.015 RESID 27 (N): N 121.919 121.919 125.475 -3.556 RESID 27 (N): HA 4.721 4.721 5.097 -0.376 RESID 27 (N): C 175.869 175.869 176.046 -0.177 RESID 27 (N): CA 54.010 54.010 52.954 1.056 RESID 27 (N): CB 38.640 38.640 39.344 -0.704 RESID 27 (N): H 8.521 8.521 8.507 0.014 RESID 28 (K): N 121.697 121.697 124.905 -3.208 RESID 28 (K): HA 4.360 4.360 4.263 0.097 RESID 28 (K): C 176.952 176.952 177.553 -0.601 RESID 28 (K): CA 56.967 56.967 57.458 -0.491 RESID 28 (K): CB 32.730 32.730 32.446 0.284 RESID 28 (K): H 8.367 8.367 8.715 -0.348 RESID 29 (S): HA 4.498 4.498 4.414 0.084 RESID 29 (S): C 174.741 174.741 175.170 -0.429 RESID 29 (S): CA 58.557 58.557 58.783 -0.226 RESID 29 (S): CB 63.945 63.945 63.938 0.007 RESID 30 (S): N 116.470 116.470 116.878 -0.408 RESID 30 (S): HA 4.429 4.429 4.289 0.140 RESID 30 (S): C 174.467 174.467 174.497 -0.030 RESID 30 (S): CA 58.616 58.616 58.789 -0.173 RESID 30 (S): CB 63.834 63.834 63.940 -0.106 RESID 30 (S): H 8.140 8.140 8.153 -0.013 RESID 31 (N): N 119.457 119.457 119.439 0.018 RESID 31 (N): HA 4.697 4.697 4.640 0.057 RESID 31 (N): C 174.930 174.930 175.429 -0.499 RESID 31 (N): CA 53.583 53.583 53.857 -0.274 RESID 31 (N): CB 38.733 38.733 39.139 -0.406 RESID 31 (N): H 8.354 8.354 8.537 -0.183 RESID 32 (N): N 118.038 118.038 120.501 -2.463 RESID 32 (N): HA 4.698 4.698 4.392 0.306 RESID 32 (N): C 174.979 174.979 174.524 0.455 RESID 32 (N): CA 53.580 53.580 53.958 -0.378 RESID 32 (N): CB 38.810 38.810 37.706 1.103 RESID 32 (N): H 8.218 8.218 8.410 -0.192 RESID 33 (Q): N 119.603 119.603 119.382 0.221 RESID 33 (Q): HA 4.353 4.353 4.650 -0.297 RESID 33 (Q): C 175.735 175.735 174.714 1.021 RESID 33 (Q): CA 55.883 55.883 55.058 0.825 RESID 33 (Q): CB 29.131 29.131 30.271 -1.140 RESID 33 (Q): H 8.337 8.337 8.232 0.105 RESID 34 (Q): HA 4.278 4.278 4.397 -0.119 RESID 34 (Q): C 175.170 175.170 174.172 0.998 RESID 34 (Q): CA 56.102 56.102 56.088 0.014 RESID 34 (Q): CB 29.870 29.870 29.873 -0.003 RESID 34 (Q): H 8.087 8.087 8.754 -0.667 RESID 35 (D): HA 4.720 4.720 5.048 -0.328 RESID 35 (D): C 175.810 175.810 174.739 1.071 RESID 35 (D): CA 54.292 54.292 53.520 0.772 RESID 35 (D): CB 41.462 41.462 43.268 -1.806 RESID 35 (D): H 8.033 8.033 8.026 0.007 RESID 36 (I): N 122.378 122.378 124.969 -2.591 RESID 36 (I): HA 4.064 4.064 4.224 -0.160 RESID 36 (I): C 173.823 173.823 174.636 -0.813 RESID 36 (I): CA 60.506 60.506 60.051 0.455 RESID 36 (I): CB 37.712 37.712 37.731 -0.019 RESID 36 (I): H 8.421 8.421 8.275 0.146 RESID 37 (V): HA 4.507 4.507 4.777 -0.270 RESID 37 (V): C 174.956 174.956 175.557 -0.601 RESID 37 (V): CA 61.535 61.535 60.815 0.720 RESID 37 (V): CB 32.932 32.932 34.443 -1.511 RESID 38 (C): HA 4.781 4.781 4.660 0.121 RESID 38 (C): C 172.106 172.106 174.304 -2.198 RESID 38 (C): CA 55.218 55.218 58.380 -3.162 RESID 38 (C): CB 49.957 49.957 26.459 23.497 RESID 39 (T): N 123.385 123.385 123.275 0.110 RESID 39 (T): HA 4.998 4.998 4.852 0.146 RESID 39 (T): C 174.687 174.687 174.008 0.679 RESID 39 (T): CA 61.514 61.514 62.575 -1.062 RESID 39 (T): CB 69.880 69.880 69.480 0.400 RESID 39 (T): H 8.229 8.229 8.581 -0.352 RESID 40 (V): N 125.782 125.782 122.891 2.891 RESID 40 (V): HA 4.280 4.280 4.584 -0.304 RESID 40 (V): C 173.622 173.622 173.928 -0.306 RESID 40 (V): CA 60.407 60.407 59.839 0.568 RESID 40 (V): CB 34.800 34.800 35.350 -0.550 RESID 40 (V): H 8.892 8.892 7.947 0.945 RESID 41 (K): HA 4.905 4.905 4.632 0.273 RESID 41 (K): C 175.624 175.624 175.960 -0.336 RESID 41 (K): CA 54.247 54.247 55.447 -1.200 RESID 41 (K): CB 31.902 31.902 33.186 -1.284 RESID 42 (A): HA 4.307 4.307 4.671 -0.364 RESID 42 (A): C 175.028 175.028 175.129 -0.101 RESID 42 (A): CA 51.544 51.544 50.753 0.791 RESID 42 (A): CB 22.233 22.233 21.332 0.901 RESID 43 (H): HA 4.779 4.779 4.798 -0.019 RESID 43 (H): C 172.767 172.767 174.696 -1.929 RESID 43 (H): CA 53.601 53.601 55.523 -1.922 RESID 43 (H): CB 31.299 31.299 33.900 -2.601 RESID 43 (H): H 8.722 8.722 8.659 0.063 RESID 44 (A): HA 4.040 4.040 4.158 -0.118 RESID 44 (A): C 178.087 178.087 178.069 0.018 RESID 44 (A): CA 53.862 53.862 54.516 -0.654 RESID 44 (A): CB 19.024 19.024 19.182 -0.158 RESID 44 (A): H 8.468 8.468 8.269 0.199 RESID 45 (N): N 113.483 113.483 115.025 -1.542 RESID 45 (N): HA 4.342 4.342 4.840 -0.498 RESID 45 (N): C 174.441 174.441 174.998 -0.557 RESID 45 (N): CA 55.328 55.328 53.621 1.707 RESID 45 (N): CB 38.679 38.679 40.159 -1.480 RESID 45 (N): H 7.356 7.356 8.206 -0.850 RESID 46 (D): N 120.941 120.941 120.688 0.253 RESID 46 (D): HA 4.591 4.591 4.807 -0.216 RESID 46 (D): C 175.724 175.724 175.848 -0.124 RESID 46 (D): CA 56.169 56.169 54.424 1.745 RESID 46 (D): CB 41.519 41.519 41.505 0.014 RESID 46 (D): H 7.959 7.959 8.102 -0.143 RESID 47 (L): N 123.735 123.735 121.600 2.135 RESID 47 (L): HA 4.976 4.976 4.468 0.508 RESID 47 (L): C 175.735 175.735 176.805 -1.070 RESID 47 (L): CA 54.691 54.691 54.819 -0.128 RESID 47 (L): CB 43.566 43.566 42.939 0.627 RESID 47 (L): H 8.156 8.156 8.599 -0.443 RESID 48 (I): HA 6.271 6.271 5.682 0.589 RESID 48 (I): C 175.979 175.979 175.296 0.683 RESID 48 (I): CA 58.953 58.953 58.888 0.065 RESID 48 (I): CB 44.138 44.138 41.428 2.710 RESID 49 (G): N 102.726 102.726 111.006 -8.280 RESID 49 (G): C 169.506 169.506 171.738 -2.232 RESID 49 (G): CA 48.190 48.190 45.948 2.242 RESID 49 (G): H 7.900 7.900 8.475 -0.575 RESID 50 (F): N 111.884 111.884 113.219 -1.335 RESID 50 (F): HA 3.913 3.913 3.508 0.405 RESID 50 (F): C 171.823 171.823 171.884 -0.061 RESID 50 (F): CA 55.727 55.727 56.415 -0.688 RESID 50 (F): CB 41.029 41.029 40.538 0.491 RESID 50 (F): H 8.248 8.248 7.754 0.494 RESID 51 (K): N 117.924 117.924 119.174 -1.250 RESID 51 (K): HA 5.384 5.384 5.239 0.145 RESID 51 (K): C 176.140 176.140 174.445 1.695 RESID 51 (K): CA 54.421 54.421 54.863 -0.442 RESID 51 (K): CB 37.920 37.920 37.224 0.696 RESID 51 (K): H 7.857 7.857 7.792 0.065 RESID 52 (C): HA 5.021 5.021 5.153 -0.132 RESID 52 (C): CA 52.191 52.191 56.826 -4.635 RESID 52 (C): CB 41.187 41.187 30.057 11.130 RESID 53 (P): HA 4.377 4.377 4.413 -0.036 RESID 53 (P): C 177.624 177.624 177.451 0.173 RESID 53 (P): CA 62.570 62.570 63.228 -0.658 RESID 53 (P): CB 31.256 31.256 32.408 -1.152 RESID 54 (S): HA 4.106 4.106 4.194 -0.088 RESID 54 (S): C 174.271 174.271 174.649 -0.378 RESID 54 (S): CA 61.221 61.221 59.980 1.240 RESID 54 (S): CB 63.243 63.243 63.217 0.026 RESID 55 (N): N 115.116 115.116 117.349 -2.233 RESID 55 (N): HA 4.673 4.673 4.820 -0.147 RESID 55 (N): C 174.556 174.556 174.371 0.185 RESID 55 (N): CA 53.864 53.864 53.598 0.266 RESID 55 (N): CB 36.924 36.924 38.791 -1.867 RESID 55 (N): H 8.712 8.712 8.295 0.417 RESID 56 (Y): N 120.489 120.489 119.451 1.038 RESID 56 (Y): HA 4.692 4.692 4.532 0.160 RESID 56 (Y): C 176.019 176.019 175.260 0.759 RESID 56 (Y): CA 57.469 57.469 58.518 -1.049 RESID 56 (Y): CB 38.698 38.698 41.028 -2.330 RESID 56 (Y): H 7.637 7.637 7.828 -0.191 RESID 57 (S): N 117.381 117.381 115.572 1.809 RESID 57 (S): HA 4.915 4.915 4.784 0.131 RESID 57 (S): C 173.649 173.649 173.341 0.308 RESID 57 (S): CA 57.586 57.586 56.908 0.678 RESID 57 (S): CB 64.766 64.766 64.945 -0.179 RESID 57 (S): H 9.323 9.323 8.364 0.959 RESID 58 (V): N 125.696 125.696 120.458 5.238 RESID 58 (V): HA 4.812 4.812 4.474 0.338 RESID 58 (V): C 174.911 174.911 175.111 -0.200 RESID 58 (V): CA 61.889 61.889 60.861 1.028 RESID 58 (V): CB 33.185 33.185 32.218 0.967 RESID 58 (V): H 8.474 8.474 8.652 -0.178 RESID 59 (E): HA 4.660 4.660 4.995 -0.335 RESID 59 (E): CA 52.599 52.599 52.543 0.056 RESID 59 (E): CB 32.910 32.910 32.063 0.847 RESID 60 (P): HA 4.700 4.700 4.718 -0.018 RESID 60 (P): C 176.708 176.708 176.458 0.250 RESID 60 (P): CA 62.731 62.731 63.052 -0.321 RESID 60 (P): CB 34.006 34.006 32.583 1.423 RESID 61 (H): HA 4.363 4.363 4.673 -0.310 RESID 61 (H): C 174.320 174.320 174.701 -0.381 RESID 61 (H): CA 58.473 58.473 57.256 1.217 RESID 61 (H): CB 28.515 28.515 31.031 -2.516 RESID 62 (D): HA 5.043 5.043 4.631 0.412 RESID 62 (D): CA 51.338 51.338 53.155 -1.817 RESID 62 (D): CB 38.510 38.510 39.219 -0.709 RESID 63 (C): N 120.346 120.346 118.061 2.285 RESID 63 (C): HA 4.223 4.223 4.741 -0.518 RESID 63 (C): C 171.976 171.976 175.475 -3.499 RESID 63 (C): CA 59.504 59.504 60.244 -0.740 RESID 63 (C): CB 41.081 41.081 27.990 13.091 RESID 63 (C): H 6.446 6.446 8.245 -1.799 RESID 64 (F): N 116.155 116.155 117.352 -1.197 RESID 64 (F): HA 4.220 4.220 4.437 -0.217 RESID 64 (F): C 177.110 177.110 177.079 0.031 RESID 64 (F): CA 59.591 59.591 59.195 0.396 RESID 64 (F): CB 41.149 41.149 38.019 3.130 RESID 64 (F): H 7.697 7.697 7.718 -0.021 RESID 65 (V): N 119.794 119.794 120.252 -0.458 RESID 65 (V): HA 3.965 3.965 3.702 0.263 RESID 65 (V): C 176.948 176.948 176.254 0.694 RESID 65 (V): CA 66.963 66.963 65.828 1.135 RESID 65 (V): CB 31.084 31.084 31.819 -0.735 RESID 65 (V): H 8.449 8.449 7.128 1.321 RESID 66 (S): N 113.648 113.648 111.719 1.929 RESID 66 (S): HA 5.041 5.041 4.681 0.360 RESID 66 (S): C 173.905 173.905 172.559 1.346 RESID 66 (S): CA 56.701 56.701 56.608 0.093 RESID 66 (S): CB 65.738 65.738 64.010 1.728 RESID 66 (S): H 7.706 7.706 7.570 0.136 RESID 67 (A): N 115.370 115.370 127.589 -12.219 RESID 67 (A): HA 4.044 4.044 4.396 -0.352 RESID 67 (A): C 175.316 175.316 174.631 0.685 RESID 67 (A): CA 52.122 52.122 51.723 0.399 RESID 67 (A): CB 23.827 23.827 21.028 2.799 RESID 67 (A): H 9.280 9.280 8.241 1.039 RESID 68 (F): N 116.820 116.820 117.032 -0.212 RESID 68 (F): HA 4.999 4.999 5.257 -0.258 RESID 68 (F): C 176.533 176.533 176.434 0.099 RESID 68 (F): CA 57.538 57.538 56.976 0.562 RESID 68 (F): CB 38.964 38.964 40.203 -1.239 RESID 68 (F): H 8.520 8.520 8.622 -0.102 RESID 69 (N): N 118.203 118.203 119.795 -1.592 RESID 69 (N): HA 5.042 5.042 4.829 0.213 RESID 69 (N): C 176.820 176.820 177.349 -0.529 RESID 69 (N): CA 51.036 51.036 51.999 -0.963 RESID 69 (N): CB 39.494 39.494 39.518 -0.024 RESID 69 (N): H 8.498 8.498 8.781 -0.283 RESID 70 (L): N 118.189 118.189 120.808 -2.619 RESID 70 (L): HA 4.279 4.279 4.354 -0.075 RESID 70 (L): C 178.484 178.484 177.807 0.677 RESID 70 (L): CA 57.764 57.764 57.597 0.167 RESID 70 (L): CB 41.638 41.638 41.758 -0.119 RESID 70 (L): H 8.514 8.514 8.751 -0.237 RESID 71 (S): N 113.939 113.939 113.585 0.354 RESID 71 (S): HA 4.572 4.572 4.466 0.106 RESID 71 (S): C 174.682 174.682 175.902 -1.220 RESID 71 (S): CA 58.758 58.758 58.311 0.447 RESID 71 (S): CB 63.762 63.762 63.062 0.700 RESID 71 (S): H 8.049 8.049 7.969 0.080 RESID 72 (G): N 109.936 109.936 108.861 1.075 RESID 72 (G): C 173.549 173.549 173.577 -0.028 RESID 72 (G): CA 45.638 45.638 45.848 -0.210 RESID 72 (G): H 8.641 8.641 7.939 0.702 RESID 73 (K): N 119.884 119.884 119.182 0.702 RESID 73 (K): HA 4.553 4.553 4.577 -0.024 RESID 73 (K): C 175.750 175.750 175.562 0.188 RESID 73 (K): CA 54.658 54.658 54.807 -0.149 RESID 73 (K): CB 33.741 33.741 33.939 -0.198 RESID 73 (K): H 7.738 7.738 7.812 -0.074 RESID 74 (N): HA 4.520 4.520 4.401 0.119 RESID 74 (N): C 174.680 174.680 175.074 -0.394 RESID 74 (N): CA 54.232 54.232 54.046 0.186 RESID 74 (N): CB 39.327 39.327 38.745 0.582 RESID 75 (E): N 124.834 124.834 125.379 -0.545 RESID 75 (E): HA 4.598 4.598 4.579 0.019 RESID 75 (E): C 174.547 174.547 174.130 0.417 RESID 75 (E): CA 54.887 54.887 55.250 -0.363 RESID 75 (E): CB 32.908 32.908 33.534 -0.626 RESID 75 (E): H 8.835 8.835 8.812 0.023 RESID 76 (N): N 121.549 121.549 120.024 1.525 RESID 76 (N): HA 4.675 4.675 5.103 -0.428 RESID 76 (N): C 175.670 175.670 174.589 1.081 RESID 76 (N): CA 54.120 54.120 52.887 1.233 RESID 76 (N): CB 39.042 39.042 39.482 -0.440 RESID 76 (N): H 8.580 8.580 8.649 -0.069 RESID 77 (L): N 125.808 125.808 124.966 0.842 RESID 77 (L): HA 4.107 4.107 4.483 -0.376 RESID 77 (L): C 178.104 178.104 177.220 0.884 RESID 77 (L): CA 55.991 55.991 55.403 0.588 RESID 77 (L): CB 42.384 42.384 42.838 -0.454 RESID 77 (L): H 8.610 8.610 8.379 0.231 RESID 78 (E): HA 4.016 4.016 4.160 -0.144 RESID 78 (E): C 176.833 176.833 177.786 -0.953 RESID 78 (E): CA 59.650 59.650 58.960 0.690 RESID 78 (E): CB 29.684 29.684 28.721 0.963 RESID 79 (N): N 114.719 114.719 115.726 -1.007 RESID 79 (N): HA 4.564 4.564 4.508 0.056 RESID 79 (N): C 175.510 175.510 175.960 -0.450 RESID 79 (N): CA 54.392 54.392 55.041 -0.649 RESID 79 (N): CB 38.718 38.718 37.946 0.772 RESID 79 (N): H 8.257 8.257 8.264 -0.007 RESID 80 (K): N 118.906 118.906 119.534 -0.628 RESID 80 (K): HA 4.293 4.293 4.321 -0.028 RESID 80 (K): C 175.748 175.748 176.374 -0.626 RESID 80 (K): CA 57.765 57.765 56.553 1.212 RESID 80 (K): CB 34.345 34.345 33.936 0.409 RESID 80 (K): H 7.818 7.818 7.460 0.358 RESID 81 (L): HA 4.150 4.150 4.407 -0.257 RESID 81 (L): C 174.688 174.688 174.847 -0.159 RESID 81 (L): CA 54.522 54.522 53.765 0.757 RESID 81 (L): CB 43.063 43.063 44.315 -1.252 RESID 82 (K): HA 4.169 4.169 4.264 -0.095 RESID 82 (K): C 175.701 175.701 175.893 -0.192 RESID 82 (K): CA 56.168 56.168 55.327 0.841 RESID 82 (K): CB 30.017 30.017 30.599 -0.582 RESID 83 (L): N 120.762 120.762 125.641 -4.879 RESID 83 (L): HA 4.420 4.420 4.363 0.057 RESID 83 (L): C 177.184 177.184 177.542 -0.358 RESID 83 (L): CA 55.219 55.219 54.799 0.420 RESID 83 (L): CB 42.311 42.311 42.649 -0.338 RESID 83 (L): H 7.485 7.485 7.708 -0.223 RESID 84 (T): N 110.955 110.955 113.552 -2.597 RESID 84 (T): HA 4.712 4.712 4.551 0.161 RESID 84 (T): C 173.001 173.001 174.054 -1.053 RESID 84 (T): CA 59.883 59.883 60.614 -0.731 RESID 84 (T): CB 71.825 71.825 71.749 0.076 RESID 84 (T): H 8.519 8.519 8.374 0.145 RESID 85 (N): N 117.589 117.589 117.823 -0.234 RESID 85 (N): HA 4.146 4.146 4.420 -0.274 RESID 85 (N): C 173.572 173.572 174.426 -0.854 RESID 85 (N): CA 54.319 54.319 53.775 0.544 RESID 85 (N): CB 38.908 38.908 37.213 1.695 RESID 85 (N): H 8.850 8.850 8.776 0.074 RESID 86 (I): HA 4.292 4.292 4.356 -0.064 RESID 86 (I): C 177.346 177.346 176.112 1.234 RESID 86 (I): CA 62.807 62.807 61.550 1.257 RESID 86 (I): CB 38.699 38.699 38.852 -0.153 RESID 87 (I): N 131.807 131.807 129.195 2.612 RESID 87 (I): HA 4.255 4.255 4.499 -0.244 RESID 87 (I): C 174.493 174.493 174.407 0.086 RESID 87 (I): CA 60.152 60.152 60.016 0.136 RESID 87 (I): CB 41.110 41.110 38.512 2.598 RESID 87 (I): H 9.166 9.166 8.563 0.603 RESID 88 (M): HA 4.017 4.017 4.634 -0.617 RESID 88 (M): C 173.613 173.613 174.530 -0.917 RESID 88 (M): CA 53.287 53.287 54.876 -1.589 RESID 88 (M): CB 33.478 33.478 34.400 -0.922 RESID 89 (D): HA 4.697 4.697 4.922 -0.225 RESID 89 (D): C 176.750 176.750 175.708 1.042 RESID 89 (D): CA 52.101 52.101 53.087 -0.986 RESID 89 (D): CB 40.191 40.191 41.261 -1.070 RESID 90 (H): HA 4.441 4.441 4.306 0.135 RESID 90 (H): C 175.625 175.625 175.834 -0.209 RESID 90 (H): CA 58.254 58.254 58.949 -0.695 RESID 90 (H): CB 28.579 28.579 30.293 -1.714 RESID 91 (Y): HA 4.440 4.440 4.245 0.195 RESID 91 (Y): C 177.915 177.915 175.970 1.945 RESID 91 (Y): CA 60.760 60.760 61.205 -0.445 RESID 91 (Y): CB 38.067 38.067 38.623 -0.556 RESID 92 (N): N 113.661 113.661 113.590 0.071 RESID 92 (N): HA 4.773 4.773 4.501 0.272 RESID 92 (N): C 174.762 174.762 174.439 0.323 RESID 92 (N): CA 52.615 52.615 52.763 -0.148 RESID 92 (N): CB 39.282 39.282 38.349 0.933 RESID 92 (N): H 7.713 7.713 8.326 -0.613 RESID 93 (N): N 125.176 125.176 115.117 10.059 RESID 93 (N): HA 4.709 4.709 4.304 0.405 RESID 93 (N): C 172.729 172.729 173.048 -0.319 RESID 93 (N): CA 52.735 52.735 54.442 -1.707 RESID 93 (N): CB 37.961 37.961 36.536 1.425 RESID 93 (N): H 7.804 7.804 7.882 -0.078 RESID 94 (T): N 109.900 109.900 111.453 -1.553 RESID 94 (T): HA 4.852 4.852 4.963 -0.111 RESID 94 (T): C 170.824 170.824 171.599 -0.775 RESID 94 (T): CA 61.817 61.817 60.089 1.728 RESID 94 (T): CB 71.074 71.074 71.018 0.056 RESID 94 (T): H 7.654 7.654 7.342 0.312 RESID 95 (F): N 126.721 126.721 124.078 2.643 RESID 95 (F): HA 5.108 5.108 5.426 -0.318 RESID 95 (F): C 174.143 174.143 174.250 -0.107 RESID 95 (F): CA 55.569 55.569 55.467 0.102 RESID 95 (F): CB 42.793 42.793 42.749 0.044 RESID 95 (F): H 8.166 8.166 7.835 0.331 RESID 96 (Y): N 115.709 115.709 120.133 -4.424 RESID 96 (Y): HA 6.067 6.067 5.461 0.606 RESID 96 (Y): C 175.734 175.734 174.801 0.933 RESID 96 (Y): CA 56.432 56.432 56.666 -0.235 RESID 96 (Y): CB 44.167 44.167 42.966 1.201 RESID 96 (Y): H 9.149 9.149 8.566 0.583 RESID 97 (S): N 109.503 109.503 114.343 -4.840 RESID 97 (S): HA 4.430 4.430 5.030 -0.600 RESID 97 (S): C 170.684 170.684 173.424 -2.740 RESID 97 (S): CA 59.324 59.324 57.250 2.074 RESID 97 (S): CB 66.341 66.341 66.148 0.193 RESID 97 (S): H 8.921 8.921 9.195 -0.274 RESID 98 (R): HA 5.394 5.394 4.798 0.596 RESID 98 (R): C 175.850 175.850 174.998 0.852 RESID 98 (R): CA 54.176 54.176 54.862 -0.686 RESID 98 (R): CB 33.127 33.127 32.916 0.211 RESID 99 (L): HA 4.330 4.330 4.691 -0.361 RESID 99 (L): CA 53.806 53.806 52.196 1.610 RESID 99 (L): CB 40.903 40.903 42.200 -1.297 RESID 100 (P): HA 4.676 4.676 4.391 0.285 RESID 100 (P): C 175.744 175.744 176.711 -0.967 RESID 100 (P): CA 62.289 62.289 63.046 -0.757 RESID 100 (P): CB 32.786 32.786 32.676 0.110 RESID 101 (S): HA 4.126 4.126 4.404 -0.278 RESID 101 (S): C 173.214 173.214 174.018 -0.804 RESID 101 (S): CA 60.265 60.265 59.816 0.448 RESID 101 (S): CB 63.660 63.660 63.549 0.111 RESID 102 (L): N 121.389 121.389 121.818 -0.429 RESID 102 (L): HA 4.532 4.532 4.603 -0.071 RESID 102 (L): C 175.187 175.187 175.222 -0.035 RESID 102 (L): CA 54.686 54.686 54.799 -0.113 RESID 102 (L): CB 44.380 44.380 44.300 0.080 RESID 102 (L): H 7.179 7.179 7.422 -0.243 RESID 103 (I): HA 4.443 4.443 4.458 -0.015 RESID 103 (I): C 175.490 175.490 175.928 -0.438 RESID 103 (I): CA 59.909 59.909 61.685 -1.776 RESID 103 (I): CB 39.678 39.678 39.299 0.379 RESID 104 (S): N 120.807 120.807 120.119 0.688 RESID 104 (S): HA 4.581 4.581 4.624 -0.043 RESID 104 (S): C 173.234 173.234 174.127 -0.893 RESID 104 (S): CA 58.166 58.166 58.112 0.054 RESID 104 (S): CB 64.341 64.341 63.976 0.365 RESID 104 (S): H 8.471 8.471 8.485 -0.014 RESID 105 (D): N 119.103 119.103 121.981 -2.878 RESID 105 (D): HA 4.649 4.649 4.824 -0.175 RESID 105 (D): C 174.991 174.991 175.736 -0.745 RESID 105 (D): CA 53.734 53.734 54.322 -0.588 RESID 105 (D): CB 42.477 42.477 41.702 0.775 RESID 105 (D): H 8.060 8.060 7.953 0.107 RESID 106 (N): N 116.036 116.036 118.298 -2.262 RESID 106 (N): HA 4.735 4.735 4.842 -0.107 RESID 106 (N): C 174.308 174.308 175.490 -1.182 RESID 106 (N): CA 53.780 53.780 52.099 1.681 RESID 106 (N): CB 39.022 39.022 37.963 1.059 RESID 106 (N): H 8.389 8.389 8.521 -0.132 RESID 107 (W): N 119.645 119.645 121.277 -1.632 RESID 107 (W): HA 4.829 4.829 4.714 0.115 RESID 107 (W): C 174.949 174.949 174.521 0.428 RESID 107 (W): CA 56.192 56.192 56.161 0.031 RESID 107 (W): CB 32.213 32.213 29.284 2.929 RESID 107 (W): H 7.846 7.846 7.896 -0.050 RESID 108 (K): HA 5.462 5.462 4.789 0.673 RESID 108 (K): C 174.986 174.986 175.281 -0.295 RESID 108 (K): CA 56.196 56.196 55.140 1.056 RESID 108 (K): CB 36.215 36.215 35.774 0.441 RESID 109 (F): HA 5.545 5.545 5.327 0.218 RESID 109 (F): C 172.950 172.950 172.591 0.359 RESID 109 (F): CA 56.420 56.420 56.414 0.005 RESID 109 (F): CB 41.891 41.891 42.206 -0.315 RESID 110 (F): N 115.390 115.390 114.528 0.862 RESID 110 (F): HA 6.032 6.032 5.164 0.868 RESID 110 (F): C 173.892 173.892 173.580 0.312 RESID 110 (F): CA 56.232 56.232 55.486 0.746 RESID 110 (F): CB 43.366 43.366 40.883 2.483 RESID 110 (F): H 9.267 9.267 7.674 1.593 RESID 111 (C): N 116.463 116.463 117.734 -1.271 RESID 111 (C): HA 5.061 5.061 4.927 0.134 RESID 111 (C): C 171.900 171.900 173.138 -1.238 RESID 111 (C): CA 53.852 53.852 57.658 -3.806 RESID 111 (C): CB 47.830 47.830 30.998 16.831 RESID 111 (C): H 9.274 9.274 8.804 0.470 RESID 112 (V): HA 5.202 5.202 5.162 0.040 RESID 112 (V): C 175.041 175.041 174.403 0.638 RESID 112 (V): CA 60.443 60.443 60.437 0.006 RESID 112 (V): CB 36.577 36.577 36.261 0.316 RESID 112 (V): H 9.605 9.605 8.407 1.198 RESID 113 (C): HA 5.760 5.760 5.693 0.067 RESID 113 (C): C 173.601 173.601 173.798 -0.197 RESID 113 (C): CA 52.821 52.821 57.477 -4.656 RESID 113 (C): CB 43.946 43.946 28.905 15.041 RESID 114 (S): N 117.968 117.968 118.574 -0.606 RESID 114 (S): HA 5.093 5.093 5.012 0.081 RESID 114 (S): C 172.267 172.267 172.609 -0.342 RESID 114 (S): CA 56.677 56.677 57.853 -1.176 RESID 114 (S): CB 66.795 66.795 65.691 1.104 RESID 114 (S): H 9.250 9.250 9.182 0.068 RESID 115 (K): HA 4.106 4.106 4.493 -0.387 RESID 115 (K): C 174.527 174.527 174.553 -0.026 RESID 115 (K): CA 55.922 55.922 55.436 0.486 RESID 115 (K): CB 34.009 34.009 35.829 -1.820 RESID 115 (K): H 8.705 8.705 8.360 0.345 RESID 116 (D): HA 4.191 4.191 4.471 -0.280 RESID 116 (D): C 176.002 176.002 176.793 -0.791 RESID 116 (D): CA 56.314 56.314 55.423 0.891 RESID 116 (D): CB 40.447 40.447 40.999 -0.552 RESID 117 (N): N 116.913 116.913 118.631 -1.718 RESID 117 (N): HA 4.439 4.439 4.298 0.141 RESID 117 (N): C 174.246 174.246 173.615 0.631 RESID 117 (N): CA 54.433 54.433 54.260 0.173 RESID 117 (N): CB 38.182 38.182 38.057 0.125 RESID 117 (N): H 8.752 8.752 8.654 0.098 RESID 118 (E): N 116.615 116.615 118.639 -2.024 RESID 118 (E): HA 4.760 4.760 4.384 0.376 RESID 118 (E): C 177.397 177.397 175.427 1.970 RESID 118 (E): CA 54.309 54.309 55.381 -1.072 RESID 118 (E): CB 31.091 31.091 32.788 -1.697 RESID 118 (E): H 7.819 7.819 8.178 -0.359 RESID 119 (K): HA 4.165 4.165 4.228 -0.063 RESID 119 (K): C 177.626 177.626 176.852 0.774 RESID 119 (K): CA 57.540 57.540 56.260 1.280 RESID 119 (K): CB 32.845 32.845 32.326 0.519 RESID 120 (K): HA 4.305 4.305 4.293 0.012 RESID 120 (K): C 174.312 174.312 175.610 -1.298 RESID 120 (K): CA 57.106 57.106 56.096 1.010 RESID 120 (K): CB 33.188 33.188 33.667 -0.479 RESID 121 (L): HA 4.559 4.559 4.274 0.285 RESID 121 (L): C 174.893 174.893 175.270 -0.377 RESID 121 (L): CA 52.604 52.604 53.519 -0.915 RESID 121 (L): CB 39.606 39.606 42.832 -3.226 RESID 122 (V): HA 4.361 4.361 4.628 -0.267 RESID 122 (V): C 173.909 173.909 174.322 -0.413 RESID 122 (V): CA 62.028 62.028 61.165 0.863 RESID 122 (V): CB 33.594 33.594 34.454 -0.860 RESID 123 (F): HA 5.175 5.175 5.186 -0.011 RESID 123 (F): C 173.230 173.230 173.346 -0.116 RESID 123 (F): CA 56.314 56.314 55.622 0.692 RESID 123 (F): CB 40.832 40.832 41.233 -0.401 RESID 124 (T): N 121.688 121.688 123.531 -1.843 RESID 124 (T): HA 4.885 4.885 4.715 0.170 RESID 124 (T): C 170.874 170.874 172.115 -1.241 RESID 124 (T): CA 60.087 60.087 59.550 0.537 RESID 124 (T): CB 70.942 70.942 70.928 0.014 RESID 124 (T): H 8.493 8.493 8.004 0.489 RESID 125 (V): N 125.781 125.781 120.514 5.267 RESID 125 (V): HA 4.516 4.516 4.982 -0.466 RESID 125 (V): C 173.796 173.796 172.625 1.171 RESID 125 (V): CA 59.792 59.792 58.646 1.146 RESID 125 (V): CB 33.234 33.234 35.722 -2.488 RESID 125 (V): H 8.275 8.275 7.728 0.547 RESID 126 (E): HA 4.889 4.889 4.620 0.269 RESID 126 (E): C 173.519 173.519 174.379 -0.860 RESID 126 (E): CA 53.966 53.966 53.990 -0.024 RESID 126 (E): CB 32.962 32.962 33.691 -0.729 RESID 126 (E): H 8.262 8.262 7.873 0.389 N HA C CA CB H RESID 3 (V): ----- -0.315 0.289 1.564 -0.296 ----- RESID 4 (K): 2.232 -0.188 -1.918 1.703 0.159 0.066 RESID 5 (G): 0.308 ----- 1.635 0.680 ----- 0.170 RESID 6 (C): -5.616 -0.008 -2.113 -2.321 21.481 -1.649 RESID 7 (D): ----- -0.267 -0.144 0.103 -0.508 ----- RESID 8 (F): ----- 0.330 -1.939 0.878 0.377 ----- RESID 9 (T): -7.356 0.164 -0.427 -1.544 0.012 0.105 RESID 10 (T): 2.062 -0.042 -3.206 -0.550 -3.827 -0.522 RESID 11 (S): -2.226 -0.362 0.235 -1.384 0.075 -0.740 RESID 12 (E): 2.940 0.125 0.159 -1.113 -1.676 0.217 RESID 13 (S): -5.790 -0.640 2.160 1.454 -0.479 -0.827 RESID 14 (T): -1.195 0.094 -0.262 -1.475 0.178 0.082 RESID 15 (I): 7.837 -0.225 1.650 1.745 2.400 0.289 RESID 16 (F): -2.604 -0.210 -0.295 1.446 0.383 0.324 RESID 17 (S): -3.300 -0.389 -0.773 0.747 -0.486 -0.364 RESID 18 (K): 0.139 0.277 -0.946 -0.004 0.296 0.510 RESID 19 (G): 0.395 ----- -0.418 0.109 ----- 0.078 RESID 20 (Y): -0.015 -0.298 -1.181 0.569 0.158 -0.865 RESID 21 (S): -1.099 -0.215 -0.123 1.024 0.402 0.149 RESID 22 (I): 0.404 0.343 0.417 -1.518 0.124 -0.054 RESID 23 (N): ----- -0.090 0.307 0.154 -0.033 ----- RESID 24 (E): 0.385 0.211 -0.643 -0.666 0.708 -0.403 RESID 25 (I): ----- 0.151 -0.327 -1.163 -0.108 ----- RESID 26 (S): 0.330 0.147 1.279 1.369 0.872 -0.015 RESID 27 (N): -3.556 -0.376 -0.177 1.056 -0.704 0.014 RESID 28 (K): -3.208 0.097 -0.601 -0.491 0.284 -0.348 RESID 29 (S): ----- 0.084 -0.429 -0.226 0.007 ----- RESID 30 (S): -0.408 0.140 -0.030 -0.173 -0.106 -0.013 RESID 31 (N): 0.018 0.057 -0.499 -0.274 -0.406 -0.183 RESID 32 (N): -2.463 0.306 0.455 -0.378 1.103 -0.192 RESID 33 (Q): 0.221 -0.297 1.021 0.825 -1.140 0.105 RESID 34 (Q): ----- -0.119 0.998 0.014 -0.003 -0.667 RESID 35 (D): ----- -0.328 1.071 0.772 -1.806 0.007 RESID 36 (I): -2.591 -0.160 -0.813 0.455 -0.019 0.146 RESID 37 (V): ----- -0.270 -0.601 0.720 -1.511 ----- RESID 38 (C): ----- 0.121 -2.198 -3.162 23.497 ----- RESID 39 (T): 0.110 0.146 0.679 -1.062 0.400 -0.352 RESID 40 (V): 2.891 -0.304 -0.306 0.568 -0.550 0.945 RESID 41 (K): ----- 0.273 -0.336 -1.200 -1.284 ----- RESID 42 (A): ----- -0.364 -0.101 0.791 0.901 ----- RESID 43 (H): ----- -0.019 -1.929 -1.922 -2.601 0.063 RESID 44 (A): ----- -0.118 0.018 -0.654 -0.158 0.199 RESID 45 (N): -1.542 -0.498 -0.557 1.707 -1.480 -0.850 RESID 46 (D): 0.253 -0.216 -0.124 1.745 0.014 -0.143 RESID 47 (L): 2.135 0.508 -1.070 -0.128 0.627 -0.443 RESID 48 (I): ----- 0.589 0.683 0.065 2.710 ----- RESID 49 (G): -8.280 ----- -2.232 2.242 ----- -0.575 RESID 50 (F): -1.335 0.405 -0.061 -0.688 0.491 0.494 RESID 51 (K): -1.250 0.145 1.695 -0.442 0.696 0.065 RESID 52 (C): ----- -0.132 ----- -4.635 11.130 ----- RESID 53 (P): ----- -0.036 0.173 -0.658 -1.152 ----- RESID 54 (S): ----- -0.088 -0.378 1.240 0.026 ----- RESID 55 (N): -2.233 -0.147 0.185 0.266 -1.867 0.417 RESID 56 (Y): 1.038 0.160 0.759 -1.049 -2.330 -0.191 RESID 57 (S): 1.809 0.131 0.308 0.678 -0.179 0.959 RESID 58 (V): 5.238 0.338 -0.200 1.028 0.967 -0.178 RESID 59 (E): ----- -0.335 ----- 0.056 0.847 ----- RESID 60 (P): ----- -0.018 0.250 -0.321 1.423 ----- RESID 61 (H): ----- -0.310 -0.381 1.217 -2.516 ----- RESID 62 (D): ----- 0.412 ----- -1.817 -0.709 ----- RESID 63 (C): 2.285 -0.518 -3.499 -0.740 13.091 -1.799 RESID 64 (F): -1.197 -0.217 0.031 0.396 3.130 -0.021 RESID 65 (V): -0.458 0.263 0.694 1.135 -0.735 1.321 RESID 66 (S): 1.929 0.360 1.346 0.093 1.728 0.136 RESID 67 (A): -12.219 -0.352 0.685 0.399 2.799 1.039 RESID 68 (F): -0.212 -0.258 0.099 0.562 -1.239 -0.102 RESID 69 (N): -1.592 0.213 -0.529 -0.963 -0.024 -0.283 RESID 70 (L): -2.619 -0.075 0.677 0.167 -0.119 -0.237 RESID 71 (S): 0.354 0.106 -1.220 0.447 0.700 0.080 RESID 72 (G): 1.075 ----- -0.028 -0.210 ----- 0.702 RESID 73 (K): 0.702 -0.024 0.188 -0.149 -0.198 -0.074 RESID 74 (N): ----- 0.119 -0.394 0.186 0.582 ----- RESID 75 (E): -0.545 0.019 0.417 -0.363 -0.626 0.023 RESID 76 (N): 1.525 -0.428 1.081 1.233 -0.440 -0.069 RESID 77 (L): 0.842 -0.376 0.884 0.588 -0.454 0.231 RESID 78 (E): ----- -0.144 -0.953 0.690 0.963 ----- RESID 79 (N): -1.007 0.056 -0.450 -0.649 0.772 -0.007 RESID 80 (K): -0.628 -0.028 -0.626 1.212 0.409 0.358 RESID 81 (L): ----- -0.257 -0.159 0.757 -1.252 ----- RESID 82 (K): ----- -0.095 -0.192 0.841 -0.582 ----- RESID 83 (L): -4.879 0.057 -0.358 0.420 -0.338 -0.223 RESID 84 (T): -2.597 0.161 -1.053 -0.731 0.076 0.145 RESID 85 (N): -0.234 -0.274 -0.854 0.544 1.695 0.074 RESID 86 (I): ----- -0.064 1.234 1.257 -0.153 ----- RESID 87 (I): 2.612 -0.244 0.086 0.136 2.598 0.603 RESID 88 (M): ----- -0.617 -0.917 -1.589 -0.922 ----- RESID 89 (D): ----- -0.225 1.042 -0.986 -1.070 ----- RESID 90 (H): ----- 0.135 -0.209 -0.695 -1.714 ----- RESID 91 (Y): ----- 0.195 1.945 -0.445 -0.556 ----- RESID 92 (N): 0.071 0.272 0.323 -0.148 0.933 -0.613 RESID 93 (N): 10.059 0.405 -0.319 -1.707 1.425 -0.078 RESID 94 (T): -1.553 -0.111 -0.775 1.728 0.056 0.312 RESID 95 (F): 2.643 -0.318 -0.107 0.102 0.044 0.331 RESID 96 (Y): -4.424 0.606 0.933 -0.235 1.201 0.583 RESID 97 (S): -4.840 -0.600 -2.740 2.074 0.193 -0.274 RESID 98 (R): ----- 0.596 0.852 -0.686 0.211 ----- RESID 99 (L): ----- -0.361 ----- 1.610 -1.297 ----- RESID 100 (P): ----- 0.285 -0.967 -0.757 0.110 ----- RESID 101 (S): ----- -0.278 -0.804 0.448 0.111 ----- RESID 102 (L): -0.429 -0.071 -0.035 -0.113 0.080 -0.243 RESID 103 (I): ----- -0.015 -0.438 -1.776 0.379 ----- RESID 104 (S): 0.688 -0.043 -0.893 0.054 0.365 -0.014 RESID 105 (D): -2.878 -0.175 -0.745 -0.588 0.775 0.107 RESID 106 (N): -2.262 -0.107 -1.182 1.681 1.059 -0.132 RESID 107 (W): -1.632 0.115 0.428 0.031 2.929 -0.050 RESID 108 (K): ----- 0.673 -0.295 1.056 0.441 ----- RESID 109 (F): ----- 0.218 0.359 0.005 -0.315 ----- RESID 110 (F): 0.862 0.868 0.312 0.746 2.483 1.593 RESID 111 (C): -1.271 0.134 -1.238 -3.806 16.831 0.470 RESID 112 (V): ----- 0.040 0.638 0.006 0.316 1.198 RESID 113 (C): ----- 0.067 -0.197 -4.656 15.041 ----- RESID 114 (S): -0.606 0.081 -0.342 -1.176 1.104 0.068 RESID 115 (K): ----- -0.387 -0.026 0.486 -1.820 0.345 RESID 116 (D): ----- -0.280 -0.791 0.891 -0.552 ----- RESID 117 (N): -1.718 0.141 0.631 0.173 0.125 0.098 RESID 118 (E): -2.024 0.376 1.970 -1.072 -1.697 -0.359 RESID 119 (K): ----- -0.063 0.774 1.280 0.519 ----- RESID 120 (K): ----- 0.012 -1.298 1.010 -0.479 ----- RESID 121 (L): ----- 0.285 -0.377 -0.915 -3.226 ----- RESID 122 (V): ----- -0.267 -0.413 0.863 -0.860 ----- RESID 123 (F): ----- -0.011 -0.116 0.692 -0.401 ----- RESID 124 (T): -1.843 0.170 -1.241 0.537 0.014 0.489 RESID 125 (V): 5.267 -0.466 1.171 1.146 -2.488 0.547 RESID 126 (E): ----- 0.269 -0.860 -0.024 -0.729 0.389 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 76 Average Difference: 0.633 +/- 3.222 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 129 Average Difference: 0.010 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 121 Average Difference: 0.167 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 125 Average Difference: -0.005 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 4.052 ppm Count: 121 Average Difference: -0.792 +/- 3.991 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 83 Average Difference: -0.030 +/- 0.538 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.289 -0.120 RESID 2 (K): C 176.160 176.160 176.285 -0.125 RESID 2 (K): CA 55.965 55.965 55.909 0.056 RESID 2 (K): CB 33.265 33.265 33.185 0.080 RESID 3 (V): HA 3.913 3.913 4.197 -0.284 RESID 3 (V): C 175.820 175.820 175.334 0.486 RESID 3 (V): CA 62.488 62.488 61.368 1.120 RESID 3 (V): CB 32.780 32.780 32.541 0.239 RESID 4 (K): N 129.029 129.029 127.391 1.638 RESID 4 (K): HA 4.507 4.507 4.414 0.093 RESID 4 (K): C 174.923 174.923 176.018 -1.095 RESID 4 (K): CA 57.303 57.303 57.430 -0.127 RESID 4 (K): CB 32.251 32.251 32.941 -0.690 RESID 4 (K): H 8.507 8.507 8.347 0.160 RESID 5 (G): N 110.242 110.242 110.131 0.111 RESID 5 (G): C 173.333 173.333 171.932 1.401 RESID 5 (G): CA 46.264 46.264 45.370 0.894 RESID 5 (G): H 8.138 8.138 8.180 -0.042 RESID 6 (C): N 114.306 114.306 120.345 -6.039 RESID 6 (C): HA 5.251 5.251 5.177 0.074 RESID 6 (C): C 170.891 170.891 173.163 -2.272 RESID 6 (C): CA 54.850 54.850 57.363 -2.513 RESID 6 (C): CB 51.150 51.150 29.131 22.019 RESID 6 (C): H 6.750 6.750 8.514 -1.764 RESID 7 (D): HA 4.748 4.748 5.011 -0.263 RESID 7 (D): C 175.607 175.607 175.609 -0.002 RESID 7 (D): CA 52.238 52.238 52.227 0.011 RESID 7 (D): CB 41.617 41.617 42.178 -0.561 RESID 8 (F): HA 4.877 4.877 4.526 0.351 RESID 8 (F): C 173.972 173.972 175.730 -1.758 RESID 8 (F): CA 59.455 59.455 58.733 0.722 RESID 8 (F): CB 39.219 39.219 38.806 0.413 RESID 9 (T): N 105.421 105.421 112.149 -6.728 RESID 9 (T): HA 4.611 4.611 4.475 0.136 RESID 9 (T): C 174.505 174.505 174.183 0.322 RESID 9 (T): CA 61.988 61.988 63.023 -1.035 RESID 9 (T): CB 70.385 70.385 70.305 0.080 RESID 9 (T): H 8.996 8.996 8.168 0.829 RESID 10 (T): N 118.757 118.757 116.785 1.972 RESID 10 (T): HA 4.526 4.526 4.635 -0.109 RESID 10 (T): C 171.202 171.202 174.164 -2.962 RESID 10 (T): CA 60.774 60.774 61.362 -0.588 RESID 10 (T): CB 68.040 68.040 71.666 -3.626 RESID 10 (T): H 7.199 7.199 7.792 -0.593 RESID 11 (S): N 117.117 117.117 119.662 -2.545 RESID 11 (S): HA 3.907 3.907 4.285 -0.378 RESID 11 (S): C 174.988 174.988 174.274 0.714 RESID 11 (S): CA 59.563 59.563 60.644 -1.081 RESID 11 (S): CB 63.599 63.599 63.559 0.040 RESID 11 (S): H 7.997 7.997 8.674 -0.677 RESID 12 (E): N 125.013 125.013 120.544 4.469 RESID 12 (E): HA 4.565 4.565 4.475 0.090 RESID 12 (E): C 175.108 175.108 175.587 -0.479 RESID 12 (E): CA 54.259 54.259 54.593 -0.334 RESID 12 (E): CB 28.928 28.928 28.725 0.203 RESID 12 (E): H 8.375 8.375 8.185 0.190 RESID 13 (S): N 114.959 114.959 117.855 -2.896 RESID 13 (S): HA 4.130 4.130 4.435 -0.305 RESID 13 (S): C 176.833 176.833 175.083 1.750 RESID 13 (S): CA 58.707 58.707 59.026 -0.319 RESID 13 (S): CB 63.598 63.598 63.666 -0.069 RESID 13 (S): H 7.879 7.879 8.088 -0.209 RESID 14 (T): N 117.688 117.688 119.019 -1.331 RESID 14 (T): HA 4.348 4.348 4.235 0.113 RESID 14 (T): C 174.550 174.550 174.747 -0.197 RESID 14 (T): CA 62.435 62.435 63.341 -0.906 RESID 14 (T): CB 69.114 69.114 68.772 0.342 RESID 14 (T): H 8.978 8.978 8.554 0.424 RESID 15 (I): N 118.851 118.851 110.713 8.138 RESID 15 (I): HA 4.038 4.038 4.227 -0.189 RESID 15 (I): C 175.389 175.389 173.847 1.542 RESID 15 (I): CA 62.700 62.700 60.920 1.780 RESID 15 (I): CB 41.447 41.447 38.887 2.560 RESID 15 (I): H 7.947 7.947 7.641 0.306 RESID 16 (F): N 116.409 116.409 119.035 -2.626 RESID 16 (F): HA 5.518 5.518 5.601 -0.083 RESID 16 (F): C 176.700 176.700 176.552 0.148 RESID 16 (F): CA 57.462 57.462 56.535 0.927 RESID 16 (F): CB 42.712 42.712 41.580 1.132 RESID 16 (F): H 7.792 7.792 7.458 0.334 RESID 17 (S): N 114.126 114.126 116.763 -2.637 RESID 17 (S): HA 3.984 3.984 4.393 -0.409 RESID 17 (S): C 174.203 174.203 174.664 -0.461 RESID 17 (S): CA 61.176 61.176 60.665 0.511 RESID 17 (S): CB 63.438 63.438 63.801 -0.363 RESID 17 (S): H 8.666 8.666 9.096 -0.430 RESID 18 (K): N 122.828 122.828 120.568 2.260 RESID 18 (K): HA 4.758 4.758 4.576 0.182 RESID 18 (K): C 174.029 174.029 175.140 -1.111 RESID 18 (K): CA 55.661 55.661 54.597 1.064 RESID 18 (K): CB 35.049 35.049 34.959 0.090 RESID 18 (K): H 8.031 8.031 7.720 0.311 RESID 19 (G): N 112.051 112.051 108.823 3.228 RESID 19 (G): C 172.307 172.307 172.645 -0.338 RESID 19 (G): CA 44.946 44.946 44.706 0.239 RESID 19 (G): H 8.092 8.092 8.115 -0.023 RESID 20 (Y): N 120.060 120.060 119.624 0.436 RESID 20 (Y): HA 4.570 4.570 5.003 -0.433 RESID 20 (Y): C 173.557 173.557 174.849 -1.292 RESID 20 (Y): CA 57.512 57.512 56.460 1.052 RESID 20 (Y): CB 43.091 43.091 42.466 0.625 RESID 20 (Y): H 7.968 7.968 8.784 -0.816 RESID 21 (S): N 115.201 115.201 115.367 -0.166 RESID 21 (S): HA 4.562 4.562 4.847 -0.285 RESID 21 (S): C 176.172 176.172 176.139 0.033 RESID 21 (S): CA 56.537 56.537 56.458 0.079 RESID 21 (S): CB 65.257 65.257 65.155 0.102 RESID 21 (S): H 8.761 8.761 8.672 0.089 RESID 22 (I): N 122.867 122.867 118.791 4.076 RESID 22 (I): HA 4.159 4.159 3.889 0.270 RESID 22 (I): C 177.561 177.561 176.071 1.490 RESID 22 (I): CA 62.713 62.713 64.044 -1.331 RESID 22 (I): CB 37.855 37.855 37.800 0.055 RESID 22 (I): H 8.646 8.646 8.691 -0.045 RESID 23 (N): HA 4.545 4.545 4.664 -0.119 RESID 23 (N): C 176.647 176.647 177.305 -0.658 RESID 23 (N): CA 55.506 55.506 55.278 0.228 RESID 23 (N): CB 38.453 38.453 38.019 0.434 RESID 24 (E): N 118.601 118.601 119.341 -0.740 RESID 24 (E): HA 4.286 4.286 4.056 0.230 RESID 24 (E): C 177.998 177.998 177.962 0.036 RESID 24 (E): CA 58.306 58.306 59.117 -0.811 RESID 24 (E): CB 30.658 30.658 29.448 1.210 RESID 24 (E): H 7.837 7.837 8.494 -0.657 RESID 25 (I): HA 4.173 4.173 3.913 0.260 RESID 25 (I): C 176.641 176.641 176.861 -0.220 RESID 25 (I): CA 62.612 62.612 63.503 -0.891 RESID 25 (I): CB 38.360 38.360 38.005 0.354 RESID 26 (S): N 116.293 116.293 117.380 -1.087 RESID 26 (S): HA 4.663 4.663 4.366 0.297 RESID 26 (S): C 174.462 174.462 174.831 -0.369 RESID 26 (S): CA 58.392 58.392 59.405 -1.013 RESID 26 (S): CB 64.380 64.380 64.504 -0.124 RESID 26 (S): H 7.813 7.813 8.169 -0.356 RESID 27 (N): N 121.919 121.919 120.870 1.049 RESID 27 (N): HA 4.721 4.721 4.802 -0.081 RESID 27 (N): C 175.869 175.869 175.057 0.812 RESID 27 (N): CA 54.010 54.010 53.825 0.185 RESID 27 (N): CB 38.640 38.640 38.462 0.178 RESID 27 (N): H 8.521 8.521 8.592 -0.071 RESID 28 (K): N 121.697 121.697 125.787 -4.090 RESID 28 (K): HA 4.360 4.360 4.484 -0.124 RESID 28 (K): C 176.952 176.952 175.634 1.318 RESID 28 (K): CA 56.967 56.967 57.414 -0.447 RESID 28 (K): CB 32.730 32.730 34.217 -1.487 RESID 28 (K): H 8.367 8.367 8.541 -0.174 RESID 29 (S): HA 4.498 4.498 4.514 -0.016 RESID 29 (S): C 174.741 174.741 174.288 0.453 RESID 29 (S): CA 58.557 58.557 58.129 0.428 RESID 29 (S): CB 63.945 63.945 63.615 0.330 RESID 30 (S): N 116.470 116.470 117.236 -0.766 RESID 30 (S): HA 4.429 4.429 4.486 -0.057 RESID 30 (S): C 174.467 174.467 175.321 -0.854 RESID 30 (S): CA 58.616 58.616 58.411 0.205 RESID 30 (S): CB 63.834 63.834 64.062 -0.228 RESID 30 (S): H 8.140 8.140 8.068 0.072 RESID 31 (N): N 119.457 119.457 119.878 -0.421 RESID 31 (N): HA 4.697 4.697 4.579 0.118 RESID 31 (N): C 174.930 174.930 175.149 -0.219 RESID 31 (N): CA 53.583 53.583 53.476 0.107 RESID 31 (N): CB 38.733 38.733 36.269 2.465 RESID 31 (N): H 8.354 8.354 8.734 -0.380 RESID 32 (N): N 118.038 118.038 117.639 0.399 RESID 32 (N): HA 4.698 4.698 4.725 -0.027 RESID 32 (N): C 174.979 174.979 175.157 -0.178 RESID 32 (N): CA 53.580 53.580 54.192 -0.612 RESID 32 (N): CB 38.810 38.810 37.941 0.869 RESID 32 (N): H 8.218 8.218 8.542 -0.324 RESID 33 (Q): N 119.603 119.603 113.352 6.251 RESID 33 (Q): HA 4.353 4.353 4.415 -0.062 RESID 33 (Q): C 175.735 175.735 175.952 -0.217 RESID 33 (Q): CA 55.883 55.883 56.951 -1.068 RESID 33 (Q): CB 29.131 29.131 29.111 0.020 RESID 33 (Q): H 8.337 8.337 7.971 0.366 RESID 34 (Q): HA 4.278 4.278 4.502 -0.224 RESID 34 (Q): C 175.170 175.170 175.103 0.067 RESID 34 (Q): CA 56.102 56.102 56.283 -0.181 RESID 34 (Q): CB 29.870 29.870 31.704 -1.835 RESID 34 (Q): H 8.087 8.087 8.033 0.054 RESID 35 (D): HA 4.720 4.720 5.445 -0.725 RESID 35 (D): C 175.810 175.810 175.135 0.675 RESID 35 (D): CA 54.292 54.292 53.134 1.158 RESID 35 (D): CB 41.462 41.462 43.856 -2.394 RESID 35 (D): H 8.033 8.033 7.778 0.255 RESID 36 (I): N 122.378 122.378 125.607 -3.229 RESID 36 (I): HA 4.064 4.064 4.295 -0.231 RESID 36 (I): C 173.823 173.823 174.927 -1.104 RESID 36 (I): CA 60.506 60.506 58.761 1.745 RESID 36 (I): CB 37.712 37.712 37.631 0.081 RESID 36 (I): H 8.421 8.421 8.662 -0.241 RESID 37 (V): HA 4.507 4.507 4.779 -0.272 RESID 37 (V): C 174.956 174.956 175.727 -0.771 RESID 37 (V): CA 61.535 61.535 60.968 0.567 RESID 37 (V): CB 32.932 32.932 33.977 -1.045 RESID 38 (C): HA 4.781 4.781 4.768 0.013 RESID 38 (C): C 172.106 172.106 174.487 -2.381 RESID 38 (C): CA 55.218 55.218 58.045 -2.827 RESID 38 (C): CB 49.957 49.957 26.138 23.819 RESID 39 (T): N 123.385 123.385 122.365 1.020 RESID 39 (T): HA 4.998 4.998 5.045 -0.047 RESID 39 (T): C 174.687 174.687 174.256 0.431 RESID 39 (T): CA 61.514 61.514 61.969 -0.455 RESID 39 (T): CB 69.880 69.880 69.384 0.496 RESID 39 (T): H 8.229 8.229 8.456 -0.227 RESID 40 (V): N 125.782 125.782 121.117 4.665 RESID 40 (V): HA 4.280 4.280 4.583 -0.303 RESID 40 (V): C 173.622 173.622 174.029 -0.407 RESID 40 (V): CA 60.407 60.407 59.591 0.816 RESID 40 (V): CB 34.800 34.800 35.201 -0.401 RESID 40 (V): H 8.892 8.892 7.907 0.985 RESID 41 (K): HA 4.905 4.905 4.629 0.276 RESID 41 (K): C 175.624 175.624 175.689 -0.065 RESID 41 (K): CA 54.247 54.247 55.244 -0.997 RESID 41 (K): CB 31.902 31.902 34.013 -2.111 RESID 42 (A): HA 4.307 4.307 4.523 -0.216 RESID 42 (A): C 175.028 175.028 175.390 -0.362 RESID 42 (A): CA 51.544 51.544 51.401 0.143 RESID 42 (A): CB 22.233 22.233 20.833 1.400 RESID 43 (H): HA 4.779 4.779 4.769 0.010 RESID 43 (H): C 172.767 172.767 174.518 -1.751 RESID 43 (H): CA 53.601 53.601 55.786 -2.185 RESID 43 (H): CB 31.299 31.299 33.611 -2.312 RESID 43 (H): H 8.722 8.722 8.621 0.101 RESID 44 (A): HA 4.040 4.040 4.126 -0.086 RESID 44 (A): C 178.087 178.087 178.010 0.077 RESID 44 (A): CA 53.862 53.862 54.447 -0.585 RESID 44 (A): CB 19.024 19.024 19.086 -0.062 RESID 44 (A): H 8.468 8.468 8.173 0.295 RESID 45 (N): N 113.483 113.483 115.274 -1.791 RESID 45 (N): HA 4.342 4.342 4.856 -0.514 RESID 45 (N): C 174.441 174.441 175.014 -0.573 RESID 45 (N): CA 55.328 55.328 53.608 1.720 RESID 45 (N): CB 38.679 38.679 40.077 -1.398 RESID 45 (N): H 7.356 7.356 8.254 -0.898 RESID 46 (D): N 120.941 120.941 121.394 -0.453 RESID 46 (D): HA 4.591 4.591 4.811 -0.220 RESID 46 (D): C 175.724 175.724 175.849 -0.125 RESID 46 (D): CA 56.169 56.169 54.394 1.775 RESID 46 (D): CB 41.519 41.519 41.467 0.052 RESID 46 (D): H 7.959 7.959 7.936 0.023 RESID 47 (L): N 123.735 123.735 121.349 2.386 RESID 47 (L): HA 4.976 4.976 4.452 0.524 RESID 47 (L): C 175.735 175.735 176.932 -1.197 RESID 47 (L): CA 54.691 54.691 54.850 -0.159 RESID 47 (L): CB 43.566 43.566 42.754 0.812 RESID 47 (L): H 8.156 8.156 8.562 -0.406 RESID 48 (I): HA 6.271 6.271 5.574 0.697 RESID 48 (I): C 175.979 175.979 175.250 0.729 RESID 48 (I): CA 58.953 58.953 59.016 -0.063 RESID 48 (I): CB 44.138 44.138 41.376 2.763 RESID 49 (G): N 102.726 102.726 110.912 -8.186 RESID 49 (G): C 169.506 169.506 171.764 -2.258 RESID 49 (G): CA 48.190 48.190 45.986 2.204 RESID 49 (G): H 7.900 7.900 8.380 -0.480 RESID 50 (F): N 111.884 111.884 113.719 -1.835 RESID 50 (F): HA 3.913 3.913 4.014 -0.101 RESID 50 (F): C 171.823 171.823 171.873 -0.050 RESID 50 (F): CA 55.727 55.727 56.339 -0.612 RESID 50 (F): CB 41.029 41.029 40.917 0.112 RESID 50 (F): H 8.248 8.248 7.900 0.348 RESID 51 (K): N 117.924 117.924 118.901 -0.977 RESID 51 (K): HA 5.384 5.384 5.206 0.178 RESID 51 (K): C 176.140 176.140 174.453 1.687 RESID 51 (K): CA 54.421 54.421 54.971 -0.550 RESID 51 (K): CB 37.920 37.920 37.166 0.754 RESID 51 (K): H 7.857 7.857 7.800 0.057 RESID 52 (C): HA 5.021 5.021 5.112 -0.091 RESID 52 (C): CA 52.191 52.191 56.604 -4.413 RESID 52 (C): CB 41.187 41.187 29.507 11.680 RESID 53 (P): HA 4.377 4.377 4.389 -0.012 RESID 53 (P): C 177.624 177.624 177.179 0.445 RESID 53 (P): CA 62.570 62.570 63.379 -0.809 RESID 53 (P): CB 31.256 31.256 32.381 -1.125 RESID 54 (S): HA 4.106 4.106 4.252 -0.146 RESID 54 (S): C 174.271 174.271 174.591 -0.320 RESID 54 (S): CA 61.221 61.221 60.110 1.111 RESID 54 (S): CB 63.243 63.243 63.276 -0.033 RESID 55 (N): N 115.116 115.116 117.555 -2.439 RESID 55 (N): HA 4.673 4.673 4.871 -0.198 RESID 55 (N): C 174.556 174.556 174.058 0.498 RESID 55 (N): CA 53.864 53.864 53.629 0.235 RESID 55 (N): CB 36.924 36.924 38.921 -1.997 RESID 55 (N): H 8.712 8.712 8.299 0.413 RESID 56 (Y): N 120.489 120.489 118.204 2.285 RESID 56 (Y): HA 4.692 4.692 4.590 0.102 RESID 56 (Y): C 176.019 176.019 175.014 1.005 RESID 56 (Y): CA 57.469 57.469 58.185 -0.716 RESID 56 (Y): CB 38.698 38.698 40.608 -1.910 RESID 56 (Y): H 7.637 7.637 7.638 -0.001 RESID 57 (S): N 117.381 117.381 115.808 1.573 RESID 57 (S): HA 4.915 4.915 4.828 0.087 RESID 57 (S): C 173.649 173.649 173.805 -0.156 RESID 57 (S): CA 57.586 57.586 56.946 0.640 RESID 57 (S): CB 64.766 64.766 64.359 0.408 RESID 57 (S): H 9.323 9.323 8.359 0.964 RESID 58 (V): N 125.696 125.696 122.774 2.922 RESID 58 (V): HA 4.812 4.812 4.437 0.375 RESID 58 (V): C 174.911 174.911 175.091 -0.180 RESID 58 (V): CA 61.889 61.889 61.373 0.516 RESID 58 (V): CB 33.185 33.185 32.530 0.655 RESID 58 (V): H 8.474 8.474 8.771 -0.297 RESID 59 (E): HA 4.660 4.660 4.878 -0.218 RESID 59 (E): CA 52.599 52.599 53.022 -0.423 RESID 59 (E): CB 32.910 32.910 32.971 -0.062 RESID 60 (P): HA 4.700 4.700 4.612 0.088 RESID 60 (P): C 176.708 176.708 176.375 0.333 RESID 60 (P): CA 62.731 62.731 63.067 -0.336 RESID 60 (P): CB 34.006 34.006 32.486 1.520 RESID 61 (H): HA 4.363 4.363 4.630 -0.267 RESID 61 (H): C 174.320 174.320 174.669 -0.349 RESID 61 (H): CA 58.473 58.473 58.006 0.467 RESID 61 (H): CB 28.515 28.515 31.140 -2.625 RESID 62 (D): HA 5.043 5.043 4.691 0.352 RESID 62 (D): CA 51.338 51.338 53.206 -1.867 RESID 62 (D): CB 38.510 38.510 39.462 -0.952 RESID 63 (C): N 120.346 120.346 118.010 2.336 RESID 63 (C): HA 4.223 4.223 4.719 -0.496 RESID 63 (C): C 171.976 171.976 175.454 -3.478 RESID 63 (C): CA 59.504 59.504 60.256 -0.752 RESID 63 (C): CB 41.081 41.081 27.971 13.110 RESID 63 (C): H 6.446 6.446 8.243 -1.797 RESID 64 (F): N 116.155 116.155 116.844 -0.689 RESID 64 (F): HA 4.220 4.220 4.476 -0.256 RESID 64 (F): C 177.110 177.110 177.130 -0.020 RESID 64 (F): CA 59.591 59.591 59.080 0.511 RESID 64 (F): CB 41.149 41.149 38.013 3.136 RESID 64 (F): H 7.697 7.697 7.602 0.095 RESID 65 (V): N 119.794 119.794 120.269 -0.475 RESID 65 (V): HA 3.965 3.965 3.695 0.270 RESID 65 (V): C 176.948 176.948 175.432 1.516 RESID 65 (V): CA 66.963 66.963 66.093 0.870 RESID 65 (V): CB 31.084 31.084 31.887 -0.803 RESID 65 (V): H 8.449 8.449 7.101 1.348 RESID 66 (S): N 113.648 113.648 109.273 4.375 RESID 66 (S): HA 5.041 5.041 4.905 0.136 RESID 66 (S): C 173.905 173.905 172.362 1.543 RESID 66 (S): CA 56.701 56.701 57.708 -1.007 RESID 66 (S): CB 65.738 65.738 64.296 1.442 RESID 66 (S): H 7.706 7.706 7.352 0.354 RESID 67 (A): N 115.370 115.370 126.540 -11.170 RESID 67 (A): HA 4.044 4.044 4.279 -0.235 RESID 67 (A): C 175.316 175.316 174.378 0.938 RESID 67 (A): CA 52.122 52.122 51.682 0.440 RESID 67 (A): CB 23.827 23.827 20.620 3.207 RESID 67 (A): H 9.280 9.280 8.218 1.062 RESID 68 (F): N 116.820 116.820 116.980 -0.160 RESID 68 (F): HA 4.999 4.999 5.192 -0.193 RESID 68 (F): C 176.533 176.533 176.407 0.126 RESID 68 (F): CA 57.538 57.538 56.782 0.756 RESID 68 (F): CB 38.964 38.964 40.191 -1.227 RESID 68 (F): H 8.520 8.520 8.517 0.003 RESID 69 (N): N 118.203 118.203 119.404 -1.201 RESID 69 (N): HA 5.042 5.042 4.873 0.169 RESID 69 (N): C 176.820 176.820 177.331 -0.511 RESID 69 (N): CA 51.036 51.036 52.150 -1.114 RESID 69 (N): CB 39.494 39.494 39.599 -0.105 RESID 69 (N): H 8.498 8.498 8.651 -0.153 RESID 70 (L): N 118.189 118.189 120.229 -2.040 RESID 70 (L): HA 4.279 4.279 4.449 -0.170 RESID 70 (L): C 178.484 178.484 177.774 0.710 RESID 70 (L): CA 57.764 57.764 57.733 0.031 RESID 70 (L): CB 41.638 41.638 41.595 0.043 RESID 70 (L): H 8.514 8.514 8.834 -0.320 RESID 71 (S): N 113.939 113.939 112.832 1.107 RESID 71 (S): HA 4.572 4.572 4.474 0.098 RESID 71 (S): C 174.682 174.682 175.827 -1.145 RESID 71 (S): CA 58.758 58.758 58.354 0.404 RESID 71 (S): CB 63.762 63.762 63.698 0.064 RESID 71 (S): H 8.049 8.049 7.917 0.132 RESID 72 (G): N 109.936 109.936 110.843 -0.907 RESID 72 (G): C 173.549 173.549 174.131 -0.582 RESID 72 (G): CA 45.638 45.638 45.717 -0.079 RESID 72 (G): H 8.641 8.641 8.093 0.548 RESID 73 (K): N 119.884 119.884 120.267 -0.383 RESID 73 (K): HA 4.553 4.553 4.584 -0.031 RESID 73 (K): C 175.750 175.750 175.718 0.032 RESID 73 (K): CA 54.658 54.658 54.173 0.485 RESID 73 (K): CB 33.741 33.741 34.021 -0.280 RESID 73 (K): H 7.738 7.738 7.574 0.164 RESID 74 (N): HA 4.520 4.520 4.595 -0.075 RESID 74 (N): C 174.680 174.680 174.952 -0.272 RESID 74 (N): CA 54.232 54.232 53.630 0.602 RESID 74 (N): CB 39.327 39.327 38.991 0.336 RESID 75 (E): N 124.834 124.834 124.606 0.228 RESID 75 (E): HA 4.598 4.598 4.488 0.110 RESID 75 (E): C 174.547 174.547 174.169 0.378 RESID 75 (E): CA 54.887 54.887 55.307 -0.420 RESID 75 (E): CB 32.908 32.908 33.261 -0.353 RESID 75 (E): H 8.835 8.835 8.769 0.066 RESID 76 (N): N 121.549 121.549 119.233 2.316 RESID 76 (N): HA 4.675 4.675 4.929 -0.254 RESID 76 (N): C 175.670 175.670 174.981 0.689 RESID 76 (N): CA 54.120 54.120 53.145 0.975 RESID 76 (N): CB 39.042 39.042 39.221 -0.179 RESID 76 (N): H 8.580 8.580 8.652 -0.072 RESID 77 (L): N 125.808 125.808 124.184 1.624 RESID 77 (L): HA 4.107 4.107 4.582 -0.475 RESID 77 (L): C 178.104 178.104 177.409 0.695 RESID 77 (L): CA 55.991 55.991 54.600 1.391 RESID 77 (L): CB 42.384 42.384 43.066 -0.683 RESID 77 (L): H 8.610 8.610 8.209 0.402 RESID 78 (E): HA 4.016 4.016 4.080 -0.064 RESID 78 (E): C 176.833 176.833 177.801 -0.968 RESID 78 (E): CA 59.650 59.650 59.103 0.547 RESID 78 (E): CB 29.684 29.684 28.586 1.098 RESID 79 (N): N 114.719 114.719 116.216 -1.497 RESID 79 (N): HA 4.564 4.564 4.473 0.091 RESID 79 (N): C 175.510 175.510 176.586 -1.076 RESID 79 (N): CA 54.392 54.392 55.231 -0.839 RESID 79 (N): CB 38.718 38.718 37.798 0.920 RESID 79 (N): H 8.257 8.257 8.485 -0.228 RESID 80 (K): N 118.906 118.906 119.496 -0.590 RESID 80 (K): HA 4.293 4.293 4.229 0.064 RESID 80 (K): C 175.748 175.748 176.869 -1.121 RESID 80 (K): CA 57.765 57.765 57.121 0.644 RESID 80 (K): CB 34.345 34.345 33.321 1.024 RESID 80 (K): H 7.818 7.818 7.290 0.528 RESID 81 (L): HA 4.150 4.150 4.349 -0.199 RESID 81 (L): C 174.688 174.688 174.994 -0.306 RESID 81 (L): CA 54.522 54.522 53.662 0.860 RESID 81 (L): CB 43.063 43.063 44.543 -1.480 RESID 82 (K): HA 4.169 4.169 4.177 -0.008 RESID 82 (K): C 175.701 175.701 175.795 -0.094 RESID 82 (K): CA 56.168 56.168 55.458 0.710 RESID 82 (K): CB 30.017 30.017 29.994 0.023 RESID 83 (L): N 120.762 120.762 124.822 -4.060 RESID 83 (L): HA 4.420 4.420 4.313 0.107 RESID 83 (L): C 177.184 177.184 177.706 -0.522 RESID 83 (L): CA 55.219 55.219 54.781 0.438 RESID 83 (L): CB 42.311 42.311 42.529 -0.218 RESID 83 (L): H 7.485 7.485 7.824 -0.339 RESID 84 (T): N 110.955 110.955 115.516 -4.561 RESID 84 (T): HA 4.712 4.712 4.545 0.167 RESID 84 (T): C 173.001 173.001 173.867 -0.866 RESID 84 (T): CA 59.883 59.883 60.789 -0.906 RESID 84 (T): CB 71.825 71.825 72.098 -0.273 RESID 84 (T): H 8.519 8.519 8.317 0.202 RESID 85 (N): N 117.589 117.589 117.181 0.408 RESID 85 (N): HA 4.146 4.146 4.401 -0.255 RESID 85 (N): C 173.572 173.572 174.420 -0.848 RESID 85 (N): CA 54.319 54.319 53.837 0.482 RESID 85 (N): CB 38.908 38.908 37.107 1.801 RESID 85 (N): H 8.850 8.850 8.763 0.087 RESID 86 (I): HA 4.292 4.292 4.199 0.093 RESID 86 (I): C 177.346 177.346 176.053 1.293 RESID 86 (I): CA 62.807 62.807 61.535 1.272 RESID 86 (I): CB 38.699 38.699 38.875 -0.176 RESID 87 (I): N 131.807 131.807 129.092 2.715 RESID 87 (I): HA 4.255 4.255 4.511 -0.256 RESID 87 (I): C 174.493 174.493 174.442 0.051 RESID 87 (I): CA 60.152 60.152 59.968 0.184 RESID 87 (I): CB 41.110 41.110 39.040 2.070 RESID 87 (I): H 9.166 9.166 8.450 0.716 RESID 88 (M): HA 4.017 4.017 4.608 -0.591 RESID 88 (M): C 173.613 173.613 174.368 -0.755 RESID 88 (M): CA 53.287 53.287 54.770 -1.483 RESID 88 (M): CB 33.478 33.478 34.485 -1.007 RESID 89 (D): HA 4.697 4.697 4.805 -0.108 RESID 89 (D): C 176.750 176.750 175.878 0.872 RESID 89 (D): CA 52.101 52.101 52.181 -0.079 RESID 89 (D): CB 40.191 40.191 41.914 -1.723 RESID 90 (H): HA 4.441 4.441 4.325 0.116 RESID 90 (H): C 175.625 175.625 176.195 -0.570 RESID 90 (H): CA 58.254 58.254 58.854 -0.600 RESID 90 (H): CB 28.579 28.579 30.150 -1.571 RESID 91 (Y): HA 4.440 4.440 4.246 0.194 RESID 91 (Y): C 177.915 177.915 175.423 2.492 RESID 91 (Y): CA 60.760 60.760 60.864 -0.104 RESID 91 (Y): CB 38.067 38.067 38.755 -0.688 RESID 92 (N): N 113.661 113.661 113.462 0.199 RESID 92 (N): HA 4.773 4.773 4.524 0.249 RESID 92 (N): C 174.762 174.762 174.448 0.314 RESID 92 (N): CA 52.615 52.615 52.612 0.003 RESID 92 (N): CB 39.282 39.282 39.223 0.059 RESID 92 (N): H 7.713 7.713 7.855 -0.142 RESID 93 (N): N 125.176 125.176 114.365 10.811 RESID 93 (N): HA 4.709 4.709 4.302 0.407 RESID 93 (N): C 172.729 172.729 173.131 -0.402 RESID 93 (N): CA 52.735 52.735 54.570 -1.835 RESID 93 (N): CB 37.961 37.961 37.112 0.848 RESID 93 (N): H 7.804 7.804 7.803 0.001 RESID 94 (T): N 109.900 109.900 111.872 -1.972 RESID 94 (T): HA 4.852 4.852 4.898 -0.046 RESID 94 (T): C 170.824 170.824 171.649 -0.825 RESID 94 (T): CA 61.817 61.817 60.554 1.263 RESID 94 (T): CB 71.074 71.074 70.955 0.119 RESID 94 (T): H 7.654 7.654 7.324 0.330 RESID 95 (F): N 126.721 126.721 124.968 1.753 RESID 95 (F): HA 5.108 5.108 5.191 -0.083 RESID 95 (F): C 174.143 174.143 174.162 -0.019 RESID 95 (F): CA 55.569 55.569 55.641 -0.072 RESID 95 (F): CB 42.793 42.793 42.473 0.320 RESID 95 (F): H 8.166 8.166 7.891 0.275 RESID 96 (Y): N 115.709 115.709 119.934 -4.225 RESID 96 (Y): HA 6.067 6.067 5.408 0.659 RESID 96 (Y): C 175.734 175.734 175.166 0.568 RESID 96 (Y): CA 56.432 56.432 56.638 -0.206 RESID 96 (Y): CB 44.167 44.167 42.773 1.394 RESID 96 (Y): H 9.149 9.149 8.608 0.541 RESID 97 (S): N 109.503 109.503 114.424 -4.921 RESID 97 (S): HA 4.430 4.430 4.952 -0.522 RESID 97 (S): C 170.684 170.684 173.161 -2.477 RESID 97 (S): CA 59.324 59.324 57.665 1.659 RESID 97 (S): CB 66.341 66.341 67.030 -0.689 RESID 97 (S): H 8.921 8.921 9.250 -0.329 RESID 98 (R): HA 5.394 5.394 4.756 0.638 RESID 98 (R): C 175.850 175.850 175.158 0.692 RESID 98 (R): CA 54.176 54.176 54.830 -0.654 RESID 98 (R): CB 33.127 33.127 32.320 0.807 RESID 99 (L): HA 4.330 4.330 4.625 -0.295 RESID 99 (L): CA 53.806 53.806 52.248 1.558 RESID 99 (L): CB 40.903 40.903 42.020 -1.117 RESID 100 (P): HA 4.676 4.676 4.381 0.295 RESID 100 (P): C 175.744 175.744 176.822 -1.078 RESID 100 (P): CA 62.289 62.289 63.080 -0.791 RESID 100 (P): CB 32.786 32.786 32.675 0.111 RESID 101 (S): HA 4.126 4.126 4.318 -0.192 RESID 101 (S): C 173.214 173.214 174.097 -0.883 RESID 101 (S): CA 60.265 60.265 60.318 -0.053 RESID 101 (S): CB 63.660 63.660 63.467 0.193 RESID 102 (L): N 121.389 121.389 121.409 -0.020 RESID 102 (L): HA 4.532 4.532 4.557 -0.025 RESID 102 (L): C 175.187 175.187 175.129 0.058 RESID 102 (L): CA 54.686 54.686 54.558 0.128 RESID 102 (L): CB 44.380 44.380 44.163 0.217 RESID 102 (L): H 7.179 7.179 7.383 -0.204 RESID 103 (I): HA 4.443 4.443 4.446 -0.003 RESID 103 (I): C 175.490 175.490 175.591 -0.101 RESID 103 (I): CA 59.909 59.909 61.284 -1.375 RESID 103 (I): CB 39.678 39.678 40.064 -0.386 RESID 104 (S): N 120.807 120.807 120.660 0.147 RESID 104 (S): HA 4.581 4.581 4.768 -0.187 RESID 104 (S): C 173.234 173.234 173.050 0.184 RESID 104 (S): CA 58.166 58.166 57.979 0.187 RESID 104 (S): CB 64.341 64.341 63.803 0.538 RESID 104 (S): H 8.471 8.471 8.257 0.214 RESID 105 (D): N 119.103 119.103 121.206 -2.103 RESID 105 (D): HA 4.649 4.649 4.811 -0.162 RESID 105 (D): C 174.991 174.991 174.687 0.304 RESID 105 (D): CA 53.734 53.734 53.574 0.160 RESID 105 (D): CB 42.477 42.477 43.299 -0.822 RESID 105 (D): H 8.060 8.060 7.950 0.110 RESID 106 (N): N 116.036 116.036 119.324 -3.288 RESID 106 (N): HA 4.735 4.735 4.895 -0.160 RESID 106 (N): C 174.308 174.308 175.420 -1.112 RESID 106 (N): CA 53.780 53.780 52.780 1.000 RESID 106 (N): CB 39.022 39.022 38.403 0.619 RESID 106 (N): H 8.389 8.389 8.541 -0.152 RESID 107 (W): N 119.645 119.645 121.344 -1.699 RESID 107 (W): HA 4.829 4.829 4.785 0.044 RESID 107 (W): C 174.949 174.949 174.868 0.081 RESID 107 (W): CA 56.192 56.192 56.090 0.102 RESID 107 (W): CB 32.213 32.213 29.598 2.615 RESID 107 (W): H 7.846 7.846 8.677 -0.831 RESID 108 (K): HA 5.462 5.462 4.626 0.836 RESID 108 (K): C 174.986 174.986 174.739 0.247 RESID 108 (K): CA 56.196 56.196 55.411 0.785 RESID 108 (K): CB 36.215 36.215 35.922 0.293 RESID 109 (F): HA 5.545 5.545 5.332 0.213 RESID 109 (F): C 172.950 172.950 172.450 0.500 RESID 109 (F): CA 56.420 56.420 56.380 0.040 RESID 109 (F): CB 41.891 41.891 41.777 0.114 RESID 110 (F): N 115.390 115.390 114.578 0.812 RESID 110 (F): HA 6.032 6.032 5.130 0.902 RESID 110 (F): C 173.892 173.892 173.568 0.324 RESID 110 (F): CA 56.232 56.232 55.557 0.675 RESID 110 (F): CB 43.366 43.366 40.845 2.521 RESID 110 (F): H 9.267 9.267 7.681 1.586 RESID 111 (C): N 116.463 116.463 117.924 -1.461 RESID 111 (C): HA 5.061 5.061 4.917 0.144 RESID 111 (C): C 171.900 171.900 173.137 -1.237 RESID 111 (C): CA 53.852 53.852 57.621 -3.769 RESID 111 (C): CB 47.830 47.830 30.857 16.973 RESID 111 (C): H 9.274 9.274 8.853 0.421 RESID 112 (V): HA 5.202 5.202 5.094 0.108 RESID 112 (V): C 175.041 175.041 174.336 0.705 RESID 112 (V): CA 60.443 60.443 60.432 0.011 RESID 112 (V): CB 36.577 36.577 36.216 0.361 RESID 112 (V): H 9.605 9.605 8.375 1.230 RESID 113 (C): HA 5.760 5.760 5.542 0.218 RESID 113 (C): C 173.601 173.601 173.741 -0.140 RESID 113 (C): CA 52.821 52.821 57.401 -4.580 RESID 113 (C): CB 43.946 43.946 29.039 14.907 RESID 114 (S): N 117.968 117.968 118.694 -0.726 RESID 114 (S): HA 5.093 5.093 5.030 0.063 RESID 114 (S): C 172.267 172.267 172.417 -0.150 RESID 114 (S): CA 56.677 56.677 57.923 -1.246 RESID 114 (S): CB 66.795 66.795 65.368 1.427 RESID 114 (S): H 9.250 9.250 9.265 -0.015 RESID 115 (K): HA 4.106 4.106 4.504 -0.398 RESID 115 (K): C 174.527 174.527 174.247 0.280 RESID 115 (K): CA 55.922 55.922 55.272 0.650 RESID 115 (K): CB 34.009 34.009 36.467 -2.458 RESID 115 (K): H 8.705 8.705 8.565 0.140 RESID 116 (D): HA 4.191 4.191 4.448 -0.257 RESID 116 (D): C 176.002 176.002 176.273 -0.271 RESID 116 (D): CA 56.314 56.314 54.602 1.712 RESID 116 (D): CB 40.447 40.447 41.110 -0.663 RESID 117 (N): N 116.913 116.913 117.537 -0.624 RESID 117 (N): HA 4.439 4.439 4.303 0.136 RESID 117 (N): C 174.246 174.246 173.529 0.717 RESID 117 (N): CA 54.433 54.433 54.122 0.311 RESID 117 (N): CB 38.182 38.182 38.231 -0.049 RESID 117 (N): H 8.752 8.752 8.651 0.101 RESID 118 (E): N 116.615 116.615 117.945 -1.330 RESID 118 (E): HA 4.760 4.760 4.445 0.315 RESID 118 (E): C 177.397 177.397 175.591 1.806 RESID 118 (E): CA 54.309 54.309 55.358 -1.049 RESID 118 (E): CB 31.091 31.091 33.144 -2.053 RESID 118 (E): H 7.819 7.819 8.206 -0.387 RESID 119 (K): HA 4.165 4.165 4.140 0.025 RESID 119 (K): C 177.626 177.626 176.507 1.119 RESID 119 (K): CA 57.540 57.540 57.161 0.379 RESID 119 (K): CB 32.845 32.845 32.815 0.030 RESID 120 (K): HA 4.305 4.305 4.473 -0.168 RESID 120 (K): C 174.312 174.312 175.414 -1.102 RESID 120 (K): CA 57.106 57.106 55.517 1.589 RESID 120 (K): CB 33.188 33.188 34.068 -0.880 RESID 121 (L): HA 4.559 4.559 4.335 0.224 RESID 121 (L): C 174.893 174.893 175.149 -0.256 RESID 121 (L): CA 52.604 52.604 53.484 -0.881 RESID 121 (L): CB 39.606 39.606 42.378 -2.772 RESID 122 (V): HA 4.361 4.361 4.613 -0.252 RESID 122 (V): C 173.909 173.909 174.316 -0.407 RESID 122 (V): CA 62.028 62.028 61.132 0.896 RESID 122 (V): CB 33.594 33.594 33.875 -0.281 RESID 123 (F): HA 5.175 5.175 4.789 0.386 RESID 123 (F): C 173.230 173.230 172.981 0.249 RESID 123 (F): CA 56.314 56.314 55.986 0.328 RESID 123 (F): CB 40.832 40.832 41.326 -0.494 RESID 124 (T): N 121.688 121.688 123.699 -2.011 RESID 124 (T): HA 4.885 4.885 4.653 0.232 RESID 124 (T): C 170.874 170.874 172.238 -1.364 RESID 124 (T): CA 60.087 60.087 59.837 0.250 RESID 124 (T): CB 70.942 70.942 70.977 -0.035 RESID 124 (T): H 8.493 8.493 8.047 0.446 RESID 125 (V): N 125.781 125.781 120.304 5.477 RESID 125 (V): HA 4.516 4.516 4.975 -0.459 RESID 125 (V): C 173.796 173.796 173.062 0.734 RESID 125 (V): CA 59.792 59.792 58.492 1.300 RESID 125 (V): CB 33.234 33.234 35.230 -1.996 RESID 125 (V): H 8.275 8.275 7.740 0.535 RESID 126 (E): HA 4.889 4.889 4.736 0.153 RESID 126 (E): C 173.519 173.519 174.592 -1.073 RESID 126 (E): CA 53.966 53.966 54.510 -0.544 RESID 126 (E): CB 32.962 32.962 34.267 -1.304 RESID 126 (E): H 8.262 8.262 7.778 0.484 N HA C CA CB H RESID 3 (V): ----- -0.284 0.486 1.120 0.239 ----- RESID 4 (K): 1.638 0.093 -1.095 -0.127 -0.690 0.160 RESID 5 (G): 0.111 ----- 1.401 0.894 ----- -0.042 RESID 6 (C): -6.039 0.074 -2.272 -2.513 22.019 -1.764 RESID 7 (D): ----- -0.263 -0.002 0.011 -0.561 ----- RESID 8 (F): ----- 0.351 -1.758 0.722 0.413 ----- RESID 9 (T): -6.728 0.136 0.322 -1.035 0.080 0.829 RESID 10 (T): 1.972 -0.109 -2.962 -0.588 -3.626 -0.593 RESID 11 (S): -2.545 -0.378 0.714 -1.081 0.040 -0.677 RESID 12 (E): 4.469 0.090 -0.479 -0.334 0.203 0.190 RESID 13 (S): -2.896 -0.305 1.750 -0.319 -0.069 -0.209 RESID 14 (T): -1.331 0.113 -0.197 -0.906 0.342 0.424 RESID 15 (I): 8.138 -0.189 1.542 1.780 2.560 0.306 RESID 16 (F): -2.626 -0.083 0.148 0.927 1.132 0.334 RESID 17 (S): -2.637 -0.409 -0.461 0.511 -0.363 -0.430 RESID 18 (K): 2.260 0.182 -1.111 1.064 0.090 0.311 RESID 19 (G): 3.228 ----- -0.338 0.239 ----- -0.023 RESID 20 (Y): 0.436 -0.433 -1.292 1.052 0.625 -0.816 RESID 21 (S): -0.166 -0.285 0.033 0.079 0.102 0.089 RESID 22 (I): 4.076 0.270 1.490 -1.331 0.055 -0.045 RESID 23 (N): ----- -0.119 -0.658 0.228 0.434 ----- RESID 24 (E): -0.740 0.230 0.036 -0.811 1.210 -0.657 RESID 25 (I): ----- 0.260 -0.220 -0.891 0.354 ----- RESID 26 (S): -1.087 0.297 -0.369 -1.013 -0.124 -0.356 RESID 27 (N): 1.049 -0.081 0.812 0.185 0.178 -0.071 RESID 28 (K): -4.090 -0.124 1.318 -0.447 -1.487 -0.174 RESID 29 (S): ----- -0.016 0.453 0.428 0.330 ----- RESID 30 (S): -0.766 -0.057 -0.854 0.205 -0.228 0.072 RESID 31 (N): -0.421 0.118 -0.219 0.107 2.465 -0.380 RESID 32 (N): 0.399 -0.027 -0.178 -0.612 0.869 -0.324 RESID 33 (Q): 6.251 -0.062 -0.217 -1.068 0.020 0.366 RESID 34 (Q): ----- -0.224 0.067 -0.181 -1.835 0.054 RESID 35 (D): ----- -0.725 0.675 1.158 -2.394 0.255 RESID 36 (I): -3.229 -0.231 -1.104 1.745 0.081 -0.241 RESID 37 (V): ----- -0.272 -0.771 0.567 -1.045 ----- RESID 38 (C): ----- 0.013 -2.381 -2.827 23.819 ----- RESID 39 (T): 1.020 -0.047 0.431 -0.455 0.496 -0.227 RESID 40 (V): 4.665 -0.303 -0.407 0.816 -0.401 0.985 RESID 41 (K): ----- 0.276 -0.065 -0.997 -2.111 ----- RESID 42 (A): ----- -0.216 -0.362 0.143 1.400 ----- RESID 43 (H): ----- 0.010 -1.751 -2.185 -2.312 0.101 RESID 44 (A): ----- -0.086 0.077 -0.585 -0.062 0.295 RESID 45 (N): -1.791 -0.514 -0.573 1.720 -1.398 -0.898 RESID 46 (D): -0.453 -0.220 -0.125 1.775 0.052 0.023 RESID 47 (L): 2.386 0.524 -1.197 -0.159 0.812 -0.406 RESID 48 (I): ----- 0.697 0.729 -0.063 2.763 ----- RESID 49 (G): -8.186 ----- -2.258 2.204 ----- -0.480 RESID 50 (F): -1.835 -0.101 -0.050 -0.612 0.112 0.348 RESID 51 (K): -0.977 0.178 1.687 -0.550 0.754 0.057 RESID 52 (C): ----- -0.091 ----- -4.413 11.680 ----- RESID 53 (P): ----- -0.012 0.445 -0.809 -1.125 ----- RESID 54 (S): ----- -0.146 -0.320 1.111 -0.033 ----- RESID 55 (N): -2.439 -0.198 0.498 0.235 -1.997 0.413 RESID 56 (Y): 2.285 0.102 1.005 -0.716 -1.910 -0.001 RESID 57 (S): 1.573 0.087 -0.156 0.640 0.408 0.964 RESID 58 (V): 2.922 0.375 -0.180 0.516 0.655 -0.297 RESID 59 (E): ----- -0.218 ----- -0.423 -0.062 ----- RESID 60 (P): ----- 0.088 0.333 -0.336 1.520 ----- RESID 61 (H): ----- -0.267 -0.349 0.467 -2.625 ----- RESID 62 (D): ----- 0.352 ----- -1.867 -0.952 ----- RESID 63 (C): 2.336 -0.496 -3.478 -0.752 13.110 -1.797 RESID 64 (F): -0.689 -0.256 -0.020 0.511 3.136 0.095 RESID 65 (V): -0.475 0.270 1.516 0.870 -0.803 1.348 RESID 66 (S): 4.375 0.136 1.543 -1.007 1.442 0.354 RESID 67 (A): -11.170 -0.235 0.938 0.440 3.207 1.062 RESID 68 (F): -0.160 -0.193 0.126 0.756 -1.227 0.003 RESID 69 (N): -1.201 0.169 -0.511 -1.114 -0.105 -0.153 RESID 70 (L): -2.040 -0.170 0.710 0.031 0.043 -0.320 RESID 71 (S): 1.107 0.098 -1.145 0.404 0.064 0.132 RESID 72 (G): -0.907 ----- -0.582 -0.079 ----- 0.548 RESID 73 (K): -0.383 -0.031 0.032 0.485 -0.280 0.164 RESID 74 (N): ----- -0.075 -0.272 0.602 0.336 ----- RESID 75 (E): 0.228 0.110 0.378 -0.420 -0.353 0.066 RESID 76 (N): 2.316 -0.254 0.689 0.975 -0.179 -0.072 RESID 77 (L): 1.624 -0.475 0.695 1.391 -0.683 0.402 RESID 78 (E): ----- -0.064 -0.968 0.547 1.098 ----- RESID 79 (N): -1.497 0.091 -1.076 -0.839 0.920 -0.228 RESID 80 (K): -0.590 0.064 -1.121 0.644 1.024 0.528 RESID 81 (L): ----- -0.199 -0.306 0.860 -1.480 ----- RESID 82 (K): ----- -0.008 -0.094 0.710 0.023 ----- RESID 83 (L): -4.060 0.107 -0.522 0.438 -0.218 -0.339 RESID 84 (T): -4.561 0.167 -0.866 -0.906 -0.273 0.202 RESID 85 (N): 0.408 -0.255 -0.848 0.482 1.801 0.087 RESID 86 (I): ----- 0.093 1.293 1.272 -0.176 ----- RESID 87 (I): 2.715 -0.256 0.051 0.184 2.070 0.716 RESID 88 (M): ----- -0.591 -0.755 -1.483 -1.007 ----- RESID 89 (D): ----- -0.108 0.872 -0.079 -1.723 ----- RESID 90 (H): ----- 0.116 -0.570 -0.600 -1.571 ----- RESID 91 (Y): ----- 0.194 2.492 -0.104 -0.688 ----- RESID 92 (N): 0.199 0.249 0.314 0.003 0.059 -0.142 RESID 93 (N): 10.811 0.407 -0.402 -1.835 0.848 0.001 RESID 94 (T): -1.972 -0.046 -0.825 1.263 0.119 0.330 RESID 95 (F): 1.753 -0.083 -0.019 -0.072 0.320 0.275 RESID 96 (Y): -4.225 0.659 0.568 -0.206 1.394 0.541 RESID 97 (S): -4.921 -0.522 -2.477 1.659 -0.689 -0.329 RESID 98 (R): ----- 0.638 0.692 -0.654 0.807 ----- RESID 99 (L): ----- -0.295 ----- 1.558 -1.117 ----- RESID 100 (P): ----- 0.295 -1.078 -0.791 0.111 ----- RESID 101 (S): ----- -0.192 -0.883 -0.053 0.193 ----- RESID 102 (L): -0.020 -0.025 0.058 0.128 0.217 -0.204 RESID 103 (I): ----- -0.003 -0.101 -1.375 -0.386 ----- RESID 104 (S): 0.147 -0.187 0.184 0.187 0.538 0.214 RESID 105 (D): -2.103 -0.162 0.304 0.160 -0.822 0.110 RESID 106 (N): -3.288 -0.160 -1.112 1.000 0.619 -0.152 RESID 107 (W): -1.699 0.044 0.081 0.102 2.615 -0.831 RESID 108 (K): ----- 0.836 0.247 0.785 0.293 ----- RESID 109 (F): ----- 0.213 0.500 0.040 0.114 ----- RESID 110 (F): 0.812 0.902 0.324 0.675 2.521 1.586 RESID 111 (C): -1.461 0.144 -1.237 -3.769 16.973 0.421 RESID 112 (V): ----- 0.108 0.705 0.011 0.361 1.230 RESID 113 (C): ----- 0.218 -0.140 -4.580 14.907 ----- RESID 114 (S): -0.726 0.063 -0.150 -1.246 1.427 -0.015 RESID 115 (K): ----- -0.398 0.280 0.650 -2.458 0.140 RESID 116 (D): ----- -0.257 -0.271 1.712 -0.663 ----- RESID 117 (N): -0.624 0.136 0.717 0.311 -0.049 0.101 RESID 118 (E): -1.330 0.315 1.806 -1.049 -2.053 -0.387 RESID 119 (K): ----- 0.025 1.119 0.379 0.030 ----- RESID 120 (K): ----- -0.168 -1.102 1.589 -0.880 ----- RESID 121 (L): ----- 0.224 -0.256 -0.881 -2.772 ----- RESID 122 (V): ----- -0.252 -0.407 0.896 -0.281 ----- RESID 123 (F): ----- 0.386 0.249 0.328 -0.494 ----- RESID 124 (T): -2.011 0.232 -1.364 0.250 -0.035 0.446 RESID 125 (V): 5.477 -0.459 0.734 1.300 -1.996 0.535 RESID 126 (E): ----- 0.153 -1.073 -0.544 -1.304 0.484 DATA CS_STAT_INFO N RMS: 3.383 ppm Count: 76 Average Difference: 0.262 +/- 3.395 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 129 Average Difference: 0.003 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 121 Average Difference: 0.134 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 125 Average Difference: 0.043 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 4.116 ppm Count: 121 Average Difference: -0.801 +/- 4.054 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 83 Average Difference: -0.056 +/- 0.552 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.448 -0.279 RESID 2 (K): C 176.160 176.160 176.003 0.157 RESID 2 (K): CA 55.965 55.965 55.858 0.107 RESID 2 (K): CB 33.265 33.265 33.194 0.071 RESID 3 (V): HA 3.913 3.913 4.167 -0.254 RESID 3 (V): C 175.820 175.820 175.081 0.739 RESID 3 (V): CA 62.488 62.488 61.893 0.595 RESID 3 (V): CB 32.780 32.780 33.503 -0.723 RESID 4 (K): N 129.029 129.029 128.871 0.158 RESID 4 (K): HA 4.507 4.507 4.512 -0.005 RESID 4 (K): C 174.923 174.923 175.747 -0.824 RESID 4 (K): CA 57.303 57.303 56.767 0.536 RESID 4 (K): CB 32.251 32.251 32.333 -0.082 RESID 4 (K): H 8.507 8.507 8.364 0.143 RESID 5 (G): N 110.242 110.242 109.629 0.613 RESID 5 (G): C 173.333 173.333 171.848 1.485 RESID 5 (G): CA 46.264 46.264 45.459 0.805 RESID 5 (G): H 8.138 8.138 8.025 0.113 RESID 6 (C): N 114.306 114.306 119.905 -5.599 RESID 6 (C): HA 5.251 5.251 5.004 0.247 RESID 6 (C): C 170.891 170.891 173.020 -2.129 RESID 6 (C): CA 54.850 54.850 57.508 -2.658 RESID 6 (C): CB 51.150 51.150 29.476 21.674 RESID 6 (C): H 6.750 6.750 8.307 -1.557 RESID 7 (D): HA 4.748 4.748 5.075 -0.327 RESID 7 (D): C 175.607 175.607 175.576 0.031 RESID 7 (D): CA 52.238 52.238 52.403 -0.165 RESID 7 (D): CB 41.617 41.617 42.018 -0.401 RESID 8 (F): HA 4.877 4.877 4.615 0.262 RESID 8 (F): C 173.972 173.972 175.508 -1.536 RESID 8 (F): CA 59.455 59.455 58.790 0.665 RESID 8 (F): CB 39.219 39.219 38.962 0.257 RESID 9 (T): N 105.421 105.421 112.524 -7.103 RESID 9 (T): HA 4.611 4.611 4.476 0.135 RESID 9 (T): C 174.505 174.505 174.631 -0.126 RESID 9 (T): CA 61.988 61.988 62.811 -0.823 RESID 9 (T): CB 70.385 70.385 70.553 -0.168 RESID 9 (T): H 8.996 8.996 7.761 1.235 RESID 10 (T): N 118.757 118.757 116.288 2.469 RESID 10 (T): HA 4.526 4.526 4.608 -0.082 RESID 10 (T): C 171.202 171.202 173.771 -2.569 RESID 10 (T): CA 60.774 60.774 61.006 -0.232 RESID 10 (T): CB 68.040 68.040 71.782 -3.743 RESID 10 (T): H 7.199 7.199 7.538 -0.339 RESID 11 (S): N 117.117 117.117 117.654 -0.537 RESID 11 (S): HA 3.907 3.907 4.304 -0.397 RESID 11 (S): C 174.988 174.988 175.029 -0.041 RESID 11 (S): CA 59.563 59.563 60.912 -1.349 RESID 11 (S): CB 63.599 63.599 63.515 0.084 RESID 11 (S): H 7.997 7.997 8.735 -0.738 RESID 12 (E): N 125.013 125.013 119.892 5.121 RESID 12 (E): HA 4.565 4.565 4.441 0.124 RESID 12 (E): C 175.108 175.108 175.064 0.044 RESID 12 (E): CA 54.259 54.259 55.302 -1.043 RESID 12 (E): CB 28.928 28.928 29.072 -0.144 RESID 12 (E): H 8.375 8.375 8.360 0.015 RESID 13 (S): N 114.959 114.959 116.767 -1.808 RESID 13 (S): HA 4.130 4.130 4.466 -0.336 RESID 13 (S): C 176.833 176.833 174.707 2.126 RESID 13 (S): CA 58.707 58.707 59.291 -0.584 RESID 13 (S): CB 63.598 63.598 64.172 -0.574 RESID 13 (S): H 7.879 7.879 8.083 -0.204 RESID 14 (T): N 117.688 117.688 115.221 2.467 RESID 14 (T): HA 4.348 4.348 4.430 -0.082 RESID 14 (T): C 174.550 174.550 175.245 -0.695 RESID 14 (T): CA 62.435 62.435 62.647 -0.212 RESID 14 (T): CB 69.114 69.114 68.758 0.356 RESID 14 (T): H 8.978 8.978 8.700 0.278 RESID 15 (I): N 118.851 118.851 113.771 5.080 RESID 15 (I): HA 4.038 4.038 4.238 -0.200 RESID 15 (I): C 175.389 175.389 173.769 1.620 RESID 15 (I): CA 62.700 62.700 60.632 2.068 RESID 15 (I): CB 41.447 41.447 39.297 2.150 RESID 15 (I): H 7.947 7.947 7.709 0.238 RESID 16 (F): N 116.409 116.409 119.021 -2.612 RESID 16 (F): HA 5.518 5.518 5.490 0.028 RESID 16 (F): C 176.700 176.700 175.937 0.763 RESID 16 (F): CA 57.462 57.462 56.446 1.016 RESID 16 (F): CB 42.712 42.712 41.491 1.221 RESID 16 (F): H 7.792 7.792 7.503 0.289 RESID 17 (S): N 114.126 114.126 116.602 -2.476 RESID 17 (S): HA 3.984 3.984 4.341 -0.357 RESID 17 (S): C 174.203 174.203 174.514 -0.311 RESID 17 (S): CA 61.176 61.176 60.846 0.330 RESID 17 (S): CB 63.438 63.438 63.961 -0.523 RESID 17 (S): H 8.666 8.666 8.476 0.190 RESID 18 (K): N 122.828 122.828 120.667 2.161 RESID 18 (K): HA 4.758 4.758 4.396 0.362 RESID 18 (K): C 174.029 174.029 174.456 -0.427 RESID 18 (K): CA 55.661 55.661 55.385 0.276 RESID 18 (K): CB 35.049 35.049 34.801 0.248 RESID 18 (K): H 8.031 8.031 7.246 0.785 RESID 19 (G): N 112.051 112.051 110.517 1.534 RESID 19 (G): C 172.307 172.307 172.345 -0.038 RESID 19 (G): CA 44.946 44.946 44.953 -0.007 RESID 19 (G): H 8.092 8.092 7.842 0.250 RESID 20 (Y): N 120.060 120.060 119.723 0.337 RESID 20 (Y): HA 4.570 4.570 4.654 -0.084 RESID 20 (Y): C 173.557 173.557 174.046 -0.489 RESID 20 (Y): CA 57.512 57.512 57.169 0.343 RESID 20 (Y): CB 43.091 43.091 42.891 0.200 RESID 20 (Y): H 7.968 7.968 8.730 -0.762 RESID 21 (S): N 115.201 115.201 114.654 0.547 RESID 21 (S): HA 4.562 4.562 4.791 -0.229 RESID 21 (S): C 176.172 176.172 176.078 0.094 RESID 21 (S): CA 56.537 56.537 55.608 0.929 RESID 21 (S): CB 65.257 65.257 64.779 0.478 RESID 21 (S): H 8.761 8.761 8.499 0.262 RESID 22 (I): N 122.867 122.867 119.520 3.347 RESID 22 (I): HA 4.159 4.159 3.905 0.254 RESID 22 (I): C 177.561 177.561 176.664 0.897 RESID 22 (I): CA 62.713 62.713 63.148 -0.435 RESID 22 (I): CB 37.855 37.855 37.686 0.169 RESID 22 (I): H 8.646 8.646 8.658 -0.012 RESID 23 (N): HA 4.545 4.545 4.395 0.150 RESID 23 (N): C 176.647 176.647 176.509 0.138 RESID 23 (N): CA 55.506 55.506 55.787 -0.281 RESID 23 (N): CB 38.453 38.453 38.127 0.327 RESID 24 (E): N 118.601 118.601 117.147 1.454 RESID 24 (E): HA 4.286 4.286 4.144 0.142 RESID 24 (E): C 177.998 177.998 177.954 0.044 RESID 24 (E): CA 58.306 58.306 58.420 -0.115 RESID 24 (E): CB 30.658 30.658 30.126 0.532 RESID 24 (E): H 7.837 7.837 7.813 0.024 RESID 25 (I): HA 4.173 4.173 4.258 -0.085 RESID 25 (I): C 176.641 176.641 175.680 0.961 RESID 25 (I): CA 62.612 62.612 61.098 1.514 RESID 25 (I): CB 38.360 38.360 38.348 0.012 RESID 26 (S): N 116.293 116.293 117.579 -1.286 RESID 26 (S): HA 4.663 4.663 4.255 0.408 RESID 26 (S): C 174.462 174.462 175.408 -0.946 RESID 26 (S): CA 58.392 58.392 60.189 -1.797 RESID 26 (S): CB 64.380 64.380 63.897 0.483 RESID 26 (S): H 7.813 7.813 8.230 -0.417 RESID 27 (N): N 121.919 121.919 117.686 4.233 RESID 27 (N): HA 4.721 4.721 4.828 -0.107 RESID 27 (N): C 175.869 175.869 176.342 -0.473 RESID 27 (N): CA 54.010 54.010 53.061 0.949 RESID 27 (N): CB 38.640 38.640 38.976 -0.336 RESID 27 (N): H 8.521 8.521 8.739 -0.218 RESID 28 (K): N 121.697 121.697 120.989 0.708 RESID 28 (K): HA 4.360 4.360 4.255 0.105 RESID 28 (K): C 176.952 176.952 176.653 0.299 RESID 28 (K): CA 56.967 56.967 58.224 -1.257 RESID 28 (K): CB 32.730 32.730 32.956 -0.226 RESID 28 (K): H 8.367 8.367 8.060 0.307 RESID 29 (S): HA 4.498 4.498 4.571 -0.073 RESID 29 (S): C 174.741 174.741 173.400 1.341 RESID 29 (S): CA 58.557 58.557 57.773 0.784 RESID 29 (S): CB 63.945 63.945 62.778 1.167 RESID 30 (S): N 116.470 116.470 119.304 -2.834 RESID 30 (S): HA 4.429 4.429 4.561 -0.132 RESID 30 (S): C 174.467 174.467 175.229 -0.762 RESID 30 (S): CA 58.616 58.616 58.031 0.586 RESID 30 (S): CB 63.834 63.834 64.397 -0.563 RESID 30 (S): H 8.140 8.140 8.072 0.068 RESID 31 (N): N 119.457 119.457 121.399 -1.942 RESID 31 (N): HA 4.697 4.697 4.534 0.163 RESID 31 (N): C 174.930 174.930 175.758 -0.828 RESID 31 (N): CA 53.583 53.583 54.827 -1.244 RESID 31 (N): CB 38.733 38.733 38.777 -0.044 RESID 31 (N): H 8.354 8.354 8.678 -0.324 RESID 32 (N): N 118.038 118.038 118.969 -0.931 RESID 32 (N): HA 4.698 4.698 4.656 0.042 RESID 32 (N): C 174.979 174.979 175.155 -0.176 RESID 32 (N): CA 53.580 53.580 53.302 0.278 RESID 32 (N): CB 38.810 38.810 38.309 0.501 RESID 32 (N): H 8.218 8.218 8.373 -0.155 RESID 33 (Q): N 119.603 119.603 122.492 -2.889 RESID 33 (Q): HA 4.353 4.353 4.146 0.207 RESID 33 (Q): C 175.735 175.735 176.502 -0.767 RESID 33 (Q): CA 55.883 55.883 56.566 -0.683 RESID 33 (Q): CB 29.131 29.131 28.877 0.254 RESID 33 (Q): H 8.337 8.337 8.389 -0.052 RESID 34 (Q): HA 4.278 4.278 4.050 0.228 RESID 34 (Q): C 175.170 175.170 174.469 0.701 RESID 34 (Q): CA 56.102 56.102 56.687 -0.585 RESID 34 (Q): CB 29.870 29.870 28.295 1.575 RESID 34 (Q): H 8.087 8.087 8.581 -0.494 RESID 35 (D): HA 4.720 4.720 5.024 -0.304 RESID 35 (D): C 175.810 175.810 174.847 0.963 RESID 35 (D): CA 54.292 54.292 53.038 1.254 RESID 35 (D): CB 41.462 41.462 41.943 -0.481 RESID 35 (D): H 8.033 8.033 7.186 0.847 RESID 36 (I): N 122.378 122.378 125.852 -3.474 RESID 36 (I): HA 4.064 4.064 4.306 -0.242 RESID 36 (I): C 173.823 173.823 174.187 -0.364 RESID 36 (I): CA 60.506 60.506 58.986 1.520 RESID 36 (I): CB 37.712 37.712 38.563 -0.851 RESID 36 (I): H 8.421 8.421 8.300 0.121 RESID 37 (V): HA 4.507 4.507 4.853 -0.346 RESID 37 (V): C 174.956 174.956 175.714 -0.758 RESID 37 (V): CA 61.535 61.535 60.861 0.674 RESID 37 (V): CB 32.932 32.932 34.375 -1.443 RESID 38 (C): HA 4.781 4.781 4.718 0.063 RESID 38 (C): C 172.106 172.106 174.208 -2.102 RESID 38 (C): CA 55.218 55.218 58.376 -3.158 RESID 38 (C): CB 49.957 49.957 26.419 23.538 RESID 39 (T): N 123.385 123.385 122.923 0.462 RESID 39 (T): HA 4.998 4.998 4.907 0.091 RESID 39 (T): C 174.687 174.687 174.012 0.675 RESID 39 (T): CA 61.514 61.514 62.788 -1.274 RESID 39 (T): CB 69.880 69.880 69.444 0.436 RESID 39 (T): H 8.229 8.229 8.548 -0.319 RESID 40 (V): N 125.782 125.782 122.916 2.866 RESID 40 (V): HA 4.280 4.280 4.620 -0.340 RESID 40 (V): C 173.622 173.622 173.920 -0.298 RESID 40 (V): CA 60.407 60.407 59.488 0.919 RESID 40 (V): CB 34.800 34.800 35.634 -0.834 RESID 40 (V): H 8.892 8.892 8.096 0.796 RESID 41 (K): HA 4.905 4.905 4.501 0.404 RESID 41 (K): C 175.624 175.624 176.011 -0.387 RESID 41 (K): CA 54.247 54.247 55.290 -1.043 RESID 41 (K): CB 31.902 31.902 33.265 -1.363 RESID 42 (A): HA 4.307 4.307 4.622 -0.315 RESID 42 (A): C 175.028 175.028 175.205 -0.177 RESID 42 (A): CA 51.544 51.544 50.867 0.677 RESID 42 (A): CB 22.233 22.233 21.769 0.464 RESID 43 (H): HA 4.779 4.779 4.802 -0.023 RESID 43 (H): C 172.767 172.767 174.687 -1.920 RESID 43 (H): CA 53.601 53.601 55.488 -1.887 RESID 43 (H): CB 31.299 31.299 33.876 -2.577 RESID 43 (H): H 8.722 8.722 8.674 0.048 RESID 44 (A): HA 4.040 4.040 4.156 -0.116 RESID 44 (A): C 178.087 178.087 178.151 -0.064 RESID 44 (A): CA 53.862 53.862 54.306 -0.444 RESID 44 (A): CB 19.024 19.024 19.083 -0.059 RESID 44 (A): H 8.468 8.468 8.162 0.306 RESID 45 (N): N 113.483 113.483 114.083 -0.600 RESID 45 (N): HA 4.342 4.342 4.893 -0.551 RESID 45 (N): C 174.441 174.441 175.216 -0.775 RESID 45 (N): CA 55.328 55.328 53.588 1.740 RESID 45 (N): CB 38.679 38.679 39.767 -1.088 RESID 45 (N): H 7.356 7.356 8.204 -0.848 RESID 46 (D): N 120.941 120.941 120.932 0.009 RESID 46 (D): HA 4.591 4.591 4.777 -0.186 RESID 46 (D): C 175.724 175.724 175.817 -0.093 RESID 46 (D): CA 56.169 56.169 54.513 1.656 RESID 46 (D): CB 41.519 41.519 41.492 0.028 RESID 46 (D): H 7.959 7.959 8.075 -0.116 RESID 47 (L): N 123.735 123.735 121.529 2.206 RESID 47 (L): HA 4.976 4.976 4.408 0.568 RESID 47 (L): C 175.735 175.735 176.886 -1.151 RESID 47 (L): CA 54.691 54.691 54.927 -0.236 RESID 47 (L): CB 43.566 43.566 42.587 0.979 RESID 47 (L): H 8.156 8.156 8.518 -0.362 RESID 48 (I): HA 6.271 6.271 5.642 0.629 RESID 48 (I): C 175.979 175.979 175.391 0.588 RESID 48 (I): CA 58.953 58.953 58.973 -0.020 RESID 48 (I): CB 44.138 44.138 41.242 2.897 RESID 49 (G): N 102.726 102.726 111.224 -8.498 RESID 49 (G): C 169.506 169.506 171.800 -2.294 RESID 49 (G): CA 48.190 48.190 45.954 2.236 RESID 49 (G): H 7.900 7.900 8.507 -0.607 RESID 50 (F): N 111.884 111.884 113.677 -1.793 RESID 50 (F): HA 3.913 3.913 3.770 0.143 RESID 50 (F): C 171.823 171.823 171.926 -0.103 RESID 50 (F): CA 55.727 55.727 56.573 -0.846 RESID 50 (F): CB 41.029 41.029 40.611 0.418 RESID 50 (F): H 8.248 8.248 7.850 0.398 RESID 51 (K): N 117.924 117.924 119.172 -1.248 RESID 51 (K): HA 5.384 5.384 5.228 0.156 RESID 51 (K): C 176.140 176.140 174.496 1.644 RESID 51 (K): CA 54.421 54.421 54.991 -0.570 RESID 51 (K): CB 37.920 37.920 37.270 0.650 RESID 51 (K): H 7.857 7.857 7.902 -0.045 RESID 52 (C): HA 5.021 5.021 5.096 -0.075 RESID 52 (C): CA 52.191 52.191 56.731 -4.540 RESID 52 (C): CB 41.187 41.187 30.172 11.015 RESID 53 (P): HA 4.377 4.377 4.414 -0.037 RESID 53 (P): C 177.624 177.624 177.152 0.472 RESID 53 (P): CA 62.570 62.570 63.007 -0.437 RESID 53 (P): CB 31.256 31.256 32.529 -1.273 RESID 54 (S): HA 4.106 4.106 4.223 -0.117 RESID 54 (S): C 174.271 174.271 174.961 -0.690 RESID 54 (S): CA 61.221 61.221 59.874 1.347 RESID 54 (S): CB 63.243 63.243 63.205 0.038 RESID 55 (N): N 115.116 115.116 116.739 -1.623 RESID 55 (N): HA 4.673 4.673 4.799 -0.126 RESID 55 (N): C 174.556 174.556 174.411 0.145 RESID 55 (N): CA 53.864 53.864 53.679 0.185 RESID 55 (N): CB 36.924 36.924 38.764 -1.840 RESID 55 (N): H 8.712 8.712 8.336 0.376 RESID 56 (Y): N 120.489 120.489 118.979 1.510 RESID 56 (Y): HA 4.692 4.692 4.690 0.002 RESID 56 (Y): C 176.019 176.019 175.197 0.822 RESID 56 (Y): CA 57.469 57.469 57.654 -0.185 RESID 56 (Y): CB 38.698 38.698 40.877 -2.179 RESID 56 (Y): H 7.637 7.637 7.742 -0.105 RESID 57 (S): N 117.381 117.381 115.842 1.539 RESID 57 (S): HA 4.915 4.915 4.853 0.062 RESID 57 (S): C 173.649 173.649 173.422 0.227 RESID 57 (S): CA 57.586 57.586 57.619 -0.033 RESID 57 (S): CB 64.766 64.766 65.196 -0.430 RESID 57 (S): H 9.323 9.323 8.373 0.950 RESID 58 (V): N 125.696 125.696 122.179 3.517 RESID 58 (V): HA 4.812 4.812 4.450 0.362 RESID 58 (V): C 174.911 174.911 175.161 -0.250 RESID 58 (V): CA 61.889 61.889 61.533 0.356 RESID 58 (V): CB 33.185 33.185 32.556 0.629 RESID 58 (V): H 8.474 8.474 8.864 -0.390 RESID 59 (E): HA 4.660 4.660 4.934 -0.274 RESID 59 (E): CA 52.599 52.599 53.026 -0.427 RESID 59 (E): CB 32.910 32.910 32.726 0.184 RESID 60 (P): HA 4.700 4.700 4.606 0.094 RESID 60 (P): C 176.708 176.708 176.423 0.285 RESID 60 (P): CA 62.731 62.731 63.030 -0.299 RESID 60 (P): CB 34.006 34.006 32.476 1.530 RESID 61 (H): HA 4.363 4.363 4.603 -0.240 RESID 61 (H): C 174.320 174.320 174.688 -0.368 RESID 61 (H): CA 58.473 58.473 58.087 0.387 RESID 61 (H): CB 28.515 28.515 31.041 -2.526 RESID 62 (D): HA 5.043 5.043 4.709 0.334 RESID 62 (D): CA 51.338 51.338 53.248 -1.910 RESID 62 (D): CB 38.510 38.510 39.476 -0.966 RESID 63 (C): N 120.346 120.346 117.992 2.354 RESID 63 (C): HA 4.223 4.223 4.638 -0.415 RESID 63 (C): C 171.976 171.976 175.487 -3.511 RESID 63 (C): CA 59.504 59.504 60.329 -0.825 RESID 63 (C): CB 41.081 41.081 27.798 13.283 RESID 63 (C): H 6.446 6.446 8.220 -1.774 RESID 64 (F): N 116.155 116.155 117.752 -1.597 RESID 64 (F): HA 4.220 4.220 4.490 -0.270 RESID 64 (F): C 177.110 177.110 176.795 0.315 RESID 64 (F): CA 59.591 59.591 59.522 0.069 RESID 64 (F): CB 41.149 41.149 37.896 3.253 RESID 64 (F): H 7.697 7.697 7.462 0.235 RESID 65 (V): N 119.794 119.794 119.887 -0.093 RESID 65 (V): HA 3.965 3.965 3.713 0.252 RESID 65 (V): C 176.948 176.948 175.853 1.095 RESID 65 (V): CA 66.963 66.963 65.959 1.004 RESID 65 (V): CB 31.084 31.084 32.215 -1.131 RESID 65 (V): H 8.449 8.449 7.364 1.085 RESID 66 (S): N 113.648 113.648 111.897 1.751 RESID 66 (S): HA 5.041 5.041 4.649 0.392 RESID 66 (S): C 173.905 173.905 172.564 1.341 RESID 66 (S): CA 56.701 56.701 56.556 0.145 RESID 66 (S): CB 65.738 65.738 63.914 1.824 RESID 66 (S): H 7.706 7.706 7.678 0.028 RESID 67 (A): N 115.370 115.370 127.500 -12.130 RESID 67 (A): HA 4.044 4.044 4.285 -0.241 RESID 67 (A): C 175.316 175.316 174.617 0.699 RESID 67 (A): CA 52.122 52.122 51.650 0.472 RESID 67 (A): CB 23.827 23.827 20.818 3.009 RESID 67 (A): H 9.280 9.280 7.596 1.684 RESID 68 (F): N 116.820 116.820 117.370 -0.550 RESID 68 (F): HA 4.999 4.999 5.229 -0.230 RESID 68 (F): C 176.533 176.533 176.522 0.011 RESID 68 (F): CA 57.538 57.538 56.919 0.619 RESID 68 (F): CB 38.964 38.964 39.651 -0.687 RESID 68 (F): H 8.520 8.520 8.514 0.006 RESID 69 (N): N 118.203 118.203 120.901 -2.698 RESID 69 (N): HA 5.042 5.042 5.150 -0.108 RESID 69 (N): C 176.820 176.820 177.452 -0.632 RESID 69 (N): CA 51.036 51.036 52.240 -1.204 RESID 69 (N): CB 39.494 39.494 39.435 0.059 RESID 69 (N): H 8.498 8.498 8.804 -0.306 RESID 70 (L): N 118.189 118.189 120.251 -2.062 RESID 70 (L): HA 4.279 4.279 4.388 -0.109 RESID 70 (L): C 178.484 178.484 177.625 0.859 RESID 70 (L): CA 57.764 57.764 57.886 -0.122 RESID 70 (L): CB 41.638 41.638 41.790 -0.152 RESID 70 (L): H 8.514 8.514 8.936 -0.422 RESID 71 (S): N 113.939 113.939 111.585 2.354 RESID 71 (S): HA 4.572 4.572 4.466 0.106 RESID 71 (S): C 174.682 174.682 175.524 -0.842 RESID 71 (S): CA 58.758 58.758 58.353 0.405 RESID 71 (S): CB 63.762 63.762 63.274 0.488 RESID 71 (S): H 8.049 8.049 7.871 0.178 RESID 72 (G): N 109.936 109.936 109.920 0.016 RESID 72 (G): C 173.549 173.549 174.060 -0.511 RESID 72 (G): CA 45.638 45.638 45.397 0.242 RESID 72 (G): H 8.641 8.641 8.142 0.499 RESID 73 (K): N 119.884 119.884 120.589 -0.705 RESID 73 (K): HA 4.553 4.553 4.516 0.037 RESID 73 (K): C 175.750 175.750 175.387 0.363 RESID 73 (K): CA 54.658 54.658 54.800 -0.142 RESID 73 (K): CB 33.741 33.741 34.093 -0.352 RESID 73 (K): H 7.738 7.738 7.568 0.170 RESID 74 (N): HA 4.520 4.520 4.851 -0.331 RESID 74 (N): C 174.680 174.680 174.678 0.002 RESID 74 (N): CA 54.232 54.232 52.975 1.256 RESID 74 (N): CB 39.327 39.327 38.556 0.771 RESID 75 (E): N 124.834 124.834 127.049 -2.215 RESID 75 (E): HA 4.598 4.598 4.450 0.148 RESID 75 (E): C 174.547 174.547 174.666 -0.119 RESID 75 (E): CA 54.887 54.887 55.151 -0.264 RESID 75 (E): CB 32.908 32.908 33.108 -0.200 RESID 75 (E): H 8.835 8.835 8.151 0.684 RESID 76 (N): N 121.549 121.549 122.238 -0.689 RESID 76 (N): HA 4.675 4.675 4.906 -0.231 RESID 76 (N): C 175.670 175.670 176.114 -0.444 RESID 76 (N): CA 54.120 54.120 54.000 0.120 RESID 76 (N): CB 39.042 39.042 38.708 0.334 RESID 76 (N): H 8.580 8.580 8.675 -0.095 RESID 77 (L): N 125.808 125.808 122.805 3.003 RESID 77 (L): HA 4.107 4.107 4.577 -0.470 RESID 77 (L): C 178.104 178.104 177.277 0.827 RESID 77 (L): CA 55.991 55.991 53.761 2.230 RESID 77 (L): CB 42.384 42.384 42.312 0.072 RESID 77 (L): H 8.610 8.610 8.502 0.108 RESID 78 (E): HA 4.016 4.016 4.195 -0.179 RESID 78 (E): C 176.833 176.833 176.944 -0.111 RESID 78 (E): CA 59.650 59.650 58.657 0.993 RESID 78 (E): CB 29.684 29.684 28.771 0.913 RESID 79 (N): N 114.719 114.719 117.007 -2.288 RESID 79 (N): HA 4.564 4.564 4.428 0.136 RESID 79 (N): C 175.510 175.510 176.209 -0.699 RESID 79 (N): CA 54.392 54.392 54.587 -0.195 RESID 79 (N): CB 38.718 38.718 37.696 1.022 RESID 79 (N): H 8.257 8.257 8.416 -0.159 RESID 80 (K): N 118.906 118.906 120.484 -1.578 RESID 80 (K): HA 4.293 4.293 4.152 0.141 RESID 80 (K): C 175.748 175.748 176.775 -1.027 RESID 80 (K): CA 57.765 57.765 57.301 0.464 RESID 80 (K): CB 34.345 34.345 33.045 1.300 RESID 80 (K): H 7.818 7.818 7.796 0.022 RESID 81 (L): HA 4.150 4.150 4.346 -0.196 RESID 81 (L): C 174.688 174.688 174.657 0.031 RESID 81 (L): CA 54.522 54.522 54.561 -0.039 RESID 81 (L): CB 43.063 43.063 44.222 -1.159 RESID 82 (K): HA 4.169 4.169 4.347 -0.178 RESID 82 (K): C 175.701 175.701 176.002 -0.301 RESID 82 (K): CA 56.168 56.168 56.171 -0.003 RESID 82 (K): CB 30.017 30.017 31.593 -1.576 RESID 83 (L): N 120.762 120.762 124.683 -3.921 RESID 83 (L): HA 4.420 4.420 4.276 0.144 RESID 83 (L): C 177.184 177.184 177.702 -0.518 RESID 83 (L): CA 55.219 55.219 54.642 0.577 RESID 83 (L): CB 42.311 42.311 42.911 -0.600 RESID 83 (L): H 7.485 7.485 7.916 -0.431 RESID 84 (T): N 110.955 110.955 112.043 -1.088 RESID 84 (T): HA 4.712 4.712 4.549 0.163 RESID 84 (T): C 173.001 173.001 173.956 -0.955 RESID 84 (T): CA 59.883 59.883 60.723 -0.840 RESID 84 (T): CB 71.825 71.825 71.805 0.021 RESID 84 (T): H 8.519 8.519 8.149 0.370 RESID 85 (N): N 117.589 117.589 117.899 -0.310 RESID 85 (N): HA 4.146 4.146 4.398 -0.252 RESID 85 (N): C 173.572 173.572 174.020 -0.448 RESID 85 (N): CA 54.319 54.319 53.871 0.448 RESID 85 (N): CB 38.908 38.908 36.947 1.961 RESID 85 (N): H 8.850 8.850 8.820 0.030 RESID 86 (I): HA 4.292 4.292 4.458 -0.166 RESID 86 (I): C 177.346 177.346 176.105 1.241 RESID 86 (I): CA 62.807 62.807 61.516 1.291 RESID 86 (I): CB 38.699 38.699 38.900 -0.201 RESID 87 (I): N 131.807 131.807 128.805 3.002 RESID 87 (I): HA 4.255 4.255 4.501 -0.246 RESID 87 (I): C 174.493 174.493 174.377 0.116 RESID 87 (I): CA 60.152 60.152 59.987 0.165 RESID 87 (I): CB 41.110 41.110 39.229 1.881 RESID 87 (I): H 9.166 9.166 8.884 0.282 RESID 88 (M): HA 4.017 4.017 4.403 -0.386 RESID 88 (M): C 173.613 173.613 174.377 -0.764 RESID 88 (M): CA 53.287 53.287 54.744 -1.457 RESID 88 (M): CB 33.478 33.478 34.402 -0.924 RESID 89 (D): HA 4.697 4.697 4.848 -0.151 RESID 89 (D): C 176.750 176.750 175.940 0.810 RESID 89 (D): CA 52.101 52.101 52.803 -0.702 RESID 89 (D): CB 40.191 40.191 41.294 -1.103 RESID 90 (H): HA 4.441 4.441 4.359 0.082 RESID 90 (H): C 175.625 175.625 175.908 -0.283 RESID 90 (H): CA 58.254 58.254 58.779 -0.525 RESID 90 (H): CB 28.579 28.579 30.234 -1.655 RESID 91 (Y): HA 4.440 4.440 4.242 0.198 RESID 91 (Y): C 177.915 177.915 176.284 1.631 RESID 91 (Y): CA 60.760 60.760 61.311 -0.551 RESID 91 (Y): CB 38.067 38.067 38.695 -0.628 RESID 92 (N): N 113.661 113.661 114.186 -0.525 RESID 92 (N): HA 4.773 4.773 4.430 0.343 RESID 92 (N): C 174.762 174.762 174.611 0.151 RESID 92 (N): CA 52.615 52.615 52.842 -0.227 RESID 92 (N): CB 39.282 39.282 37.972 1.310 RESID 92 (N): H 7.713 7.713 8.423 -0.710 RESID 93 (N): N 125.176 125.176 114.131 11.045 RESID 93 (N): HA 4.709 4.709 4.359 0.350 RESID 93 (N): C 172.729 172.729 173.175 -0.446 RESID 93 (N): CA 52.735 52.735 54.458 -1.722 RESID 93 (N): CB 37.961 37.961 37.129 0.832 RESID 93 (N): H 7.804 7.804 7.868 -0.064 RESID 94 (T): N 109.900 109.900 112.460 -2.560 RESID 94 (T): HA 4.852 4.852 4.958 -0.106 RESID 94 (T): C 170.824 170.824 171.913 -1.089 RESID 94 (T): CA 61.817 61.817 60.444 1.373 RESID 94 (T): CB 71.074 71.074 71.319 -0.245 RESID 94 (T): H 7.654 7.654 7.409 0.245 RESID 95 (F): N 126.721 126.721 125.202 1.519 RESID 95 (F): HA 5.108 5.108 5.360 -0.252 RESID 95 (F): C 174.143 174.143 174.193 -0.050 RESID 95 (F): CA 55.569 55.569 55.590 -0.021 RESID 95 (F): CB 42.793 42.793 42.803 -0.011 RESID 95 (F): H 8.166 8.166 7.655 0.511 RESID 96 (Y): N 115.709 115.709 120.337 -4.628 RESID 96 (Y): HA 6.067 6.067 5.585 0.482 RESID 96 (Y): C 175.734 175.734 174.808 0.926 RESID 96 (Y): CA 56.432 56.432 56.506 -0.074 RESID 96 (Y): CB 44.167 44.167 43.000 1.167 RESID 96 (Y): H 9.149 9.149 8.580 0.569 RESID 97 (S): N 109.503 109.503 114.148 -4.645 RESID 97 (S): HA 4.430 4.430 5.209 -0.779 RESID 97 (S): C 170.684 170.684 173.506 -2.822 RESID 97 (S): CA 59.324 59.324 56.998 2.326 RESID 97 (S): CB 66.341 66.341 66.013 0.328 RESID 97 (S): H 8.921 8.921 9.380 -0.459 RESID 98 (R): HA 5.394 5.394 4.831 0.563 RESID 98 (R): C 175.850 175.850 175.983 -0.133 RESID 98 (R): CA 54.176 54.176 54.325 -0.149 RESID 98 (R): CB 33.127 33.127 32.129 0.998 RESID 99 (L): HA 4.330 4.330 4.651 -0.321 RESID 99 (L): CA 53.806 53.806 52.470 1.336 RESID 99 (L): CB 40.903 40.903 42.156 -1.253 RESID 100 (P): HA 4.676 4.676 4.414 0.262 RESID 100 (P): C 175.744 175.744 176.973 -1.229 RESID 100 (P): CA 62.289 62.289 63.178 -0.888 RESID 100 (P): CB 32.786 32.786 32.772 0.014 RESID 101 (S): HA 4.126 4.126 4.209 -0.083 RESID 101 (S): C 173.214 173.214 174.678 -1.464 RESID 101 (S): CA 60.265 60.265 60.788 -0.523 RESID 101 (S): CB 63.660 63.660 63.362 0.298 RESID 102 (L): N 121.389 121.389 121.484 -0.095 RESID 102 (L): HA 4.532 4.532 4.495 0.037 RESID 102 (L): C 175.187 175.187 175.448 -0.261 RESID 102 (L): CA 54.686 54.686 54.644 0.042 RESID 102 (L): CB 44.380 44.380 43.016 1.364 RESID 102 (L): H 7.179 7.179 7.624 -0.445 RESID 103 (I): HA 4.443 4.443 4.449 -0.006 RESID 103 (I): C 175.490 175.490 175.714 -0.224 RESID 103 (I): CA 59.909 59.909 61.472 -1.563 RESID 103 (I): CB 39.678 39.678 39.347 0.331 RESID 104 (S): N 120.807 120.807 120.357 0.450 RESID 104 (S): HA 4.581 4.581 4.581 0.000 RESID 104 (S): C 173.234 173.234 174.097 -0.863 RESID 104 (S): CA 58.166 58.166 57.725 0.441 RESID 104 (S): CB 64.341 64.341 63.653 0.688 RESID 104 (S): H 8.471 8.471 8.342 0.129 RESID 105 (D): N 119.103 119.103 123.290 -4.187 RESID 105 (D): HA 4.649 4.649 4.785 -0.136 RESID 105 (D): C 174.991 174.991 175.931 -0.940 RESID 105 (D): CA 53.734 53.734 54.428 -0.694 RESID 105 (D): CB 42.477 42.477 41.819 0.658 RESID 105 (D): H 8.060 8.060 8.026 0.034 RESID 106 (N): N 116.036 116.036 118.650 -2.614 RESID 106 (N): HA 4.735 4.735 4.866 -0.131 RESID 106 (N): C 174.308 174.308 175.443 -1.135 RESID 106 (N): CA 53.780 53.780 52.803 0.977 RESID 106 (N): CB 39.022 39.022 38.521 0.501 RESID 106 (N): H 8.389 8.389 8.426 -0.037 RESID 107 (W): N 119.645 119.645 121.647 -2.002 RESID 107 (W): HA 4.829 4.829 4.816 0.013 RESID 107 (W): C 174.949 174.949 175.790 -0.841 RESID 107 (W): CA 56.192 56.192 56.761 -0.570 RESID 107 (W): CB 32.213 32.213 29.606 2.607 RESID 107 (W): H 7.846 7.846 8.292 -0.446 RESID 108 (K): HA 5.462 5.462 4.675 0.787 RESID 108 (K): C 174.986 174.986 174.802 0.184 RESID 108 (K): CA 56.196 56.196 55.363 0.833 RESID 108 (K): CB 36.215 36.215 35.986 0.230 RESID 109 (F): HA 5.545 5.545 5.177 0.368 RESID 109 (F): C 172.950 172.950 172.587 0.363 RESID 109 (F): CA 56.420 56.420 56.721 -0.301 RESID 109 (F): CB 41.891 41.891 42.105 -0.214 RESID 110 (F): N 115.390 115.390 114.823 0.567 RESID 110 (F): HA 6.032 6.032 5.173 0.859 RESID 110 (F): C 173.892 173.892 173.634 0.258 RESID 110 (F): CA 56.232 56.232 55.360 0.872 RESID 110 (F): CB 43.366 43.366 40.889 2.477 RESID 110 (F): H 9.267 9.267 7.683 1.584 RESID 111 (C): N 116.463 116.463 117.868 -1.405 RESID 111 (C): HA 5.061 5.061 4.923 0.138 RESID 111 (C): C 171.900 171.900 173.132 -1.232 RESID 111 (C): CA 53.852 53.852 57.584 -3.732 RESID 111 (C): CB 47.830 47.830 30.910 16.920 RESID 111 (C): H 9.274 9.274 8.884 0.390 RESID 112 (V): HA 5.202 5.202 5.107 0.095 RESID 112 (V): C 175.041 175.041 174.387 0.654 RESID 112 (V): CA 60.443 60.443 60.350 0.093 RESID 112 (V): CB 36.577 36.577 36.456 0.121 RESID 112 (V): H 9.605 9.605 8.493 1.112 RESID 113 (C): HA 5.760 5.760 5.642 0.118 RESID 113 (C): C 173.601 173.601 173.889 -0.288 RESID 113 (C): CA 52.821 52.821 57.407 -4.586 RESID 113 (C): CB 43.946 43.946 28.696 15.250 RESID 114 (S): N 117.968 117.968 118.248 -0.280 RESID 114 (S): HA 5.093 5.093 5.089 0.004 RESID 114 (S): C 172.267 172.267 172.879 -0.612 RESID 114 (S): CA 56.677 56.677 57.551 -0.874 RESID 114 (S): CB 66.795 66.795 65.944 0.851 RESID 114 (S): H 9.250 9.250 9.248 0.002 RESID 115 (K): HA 4.106 4.106 4.581 -0.475 RESID 115 (K): C 174.527 174.527 174.575 -0.048 RESID 115 (K): CA 55.922 55.922 55.311 0.611 RESID 115 (K): CB 34.009 34.009 36.556 -2.547 RESID 115 (K): H 8.705 8.705 8.535 0.170 RESID 116 (D): HA 4.191 4.191 4.435 -0.244 RESID 116 (D): C 176.002 176.002 176.522 -0.520 RESID 116 (D): CA 56.314 56.314 54.591 1.723 RESID 116 (D): CB 40.447 40.447 40.836 -0.389 RESID 117 (N): N 116.913 116.913 118.063 -1.150 RESID 117 (N): HA 4.439 4.439 4.268 0.171 RESID 117 (N): C 174.246 174.246 173.800 0.446 RESID 117 (N): CA 54.433 54.433 54.165 0.268 RESID 117 (N): CB 38.182 38.182 38.166 0.016 RESID 117 (N): H 8.752 8.752 8.690 0.062 RESID 118 (E): N 116.615 116.615 118.061 -1.446 RESID 118 (E): HA 4.760 4.760 4.492 0.268 RESID 118 (E): C 177.397 177.397 175.637 1.760 RESID 118 (E): CA 54.309 54.309 54.767 -0.458 RESID 118 (E): CB 31.091 31.091 33.068 -1.977 RESID 118 (E): H 7.819 7.819 8.163 -0.344 RESID 119 (K): HA 4.165 4.165 4.125 0.040 RESID 119 (K): C 177.626 177.626 176.574 1.052 RESID 119 (K): CA 57.540 57.540 57.315 0.225 RESID 119 (K): CB 32.845 32.845 32.666 0.179 RESID 120 (K): HA 4.305 4.305 4.529 -0.224 RESID 120 (K): C 174.312 174.312 175.526 -1.214 RESID 120 (K): CA 57.106 57.106 55.726 1.380 RESID 120 (K): CB 33.188 33.188 34.002 -0.814 RESID 121 (L): HA 4.559 4.559 4.457 0.102 RESID 121 (L): C 174.893 174.893 175.186 -0.293 RESID 121 (L): CA 52.604 52.604 53.501 -0.897 RESID 121 (L): CB 39.606 39.606 43.010 -3.404 RESID 122 (V): HA 4.361 4.361 4.616 -0.255 RESID 122 (V): C 173.909 173.909 174.309 -0.400 RESID 122 (V): CA 62.028 62.028 61.172 0.856 RESID 122 (V): CB 33.594 33.594 33.957 -0.363 RESID 123 (F): HA 5.175 5.175 4.840 0.335 RESID 123 (F): C 173.230 173.230 172.968 0.262 RESID 123 (F): CA 56.314 56.314 56.051 0.263 RESID 123 (F): CB 40.832 40.832 41.311 -0.479 RESID 124 (T): N 121.688 121.688 123.546 -1.858 RESID 124 (T): HA 4.885 4.885 4.679 0.205 RESID 124 (T): C 170.874 170.874 172.206 -1.332 RESID 124 (T): CA 60.087 60.087 59.803 0.284 RESID 124 (T): CB 70.942 70.942 71.309 -0.367 RESID 124 (T): H 8.493 8.493 8.166 0.327 RESID 125 (V): N 125.781 125.781 121.485 4.296 RESID 125 (V): HA 4.516 4.516 5.044 -0.528 RESID 125 (V): C 173.796 173.796 173.218 0.578 RESID 125 (V): CA 59.792 59.792 58.549 1.243 RESID 125 (V): CB 33.234 33.234 35.188 -1.954 RESID 125 (V): H 8.275 8.275 7.865 0.410 RESID 126 (E): HA 4.889 4.889 4.682 0.207 RESID 126 (E): C 173.519 173.519 174.796 -1.277 RESID 126 (E): CA 53.966 53.966 54.899 -0.933 RESID 126 (E): CB 32.962 32.962 33.720 -0.758 RESID 126 (E): H 8.262 8.262 7.839 0.423 N HA C CA CB H RESID 3 (V): ----- -0.254 0.739 0.595 -0.723 ----- RESID 4 (K): 0.158 -0.005 -0.824 0.536 -0.082 0.143 RESID 5 (G): 0.613 ----- 1.485 0.805 ----- 0.113 RESID 6 (C): -5.599 0.247 -2.129 -2.658 21.674 -1.557 RESID 7 (D): ----- -0.327 0.031 -0.165 -0.401 ----- RESID 8 (F): ----- 0.262 -1.536 0.665 0.257 ----- RESID 9 (T): -7.103 0.135 -0.126 -0.823 -0.168 1.235 RESID 10 (T): 2.469 -0.082 -2.569 -0.232 -3.743 -0.339 RESID 11 (S): -0.537 -0.397 -0.041 -1.349 0.084 -0.738 RESID 12 (E): 5.121 0.124 0.044 -1.043 -0.144 0.015 RESID 13 (S): -1.808 -0.336 2.126 -0.584 -0.574 -0.204 RESID 14 (T): 2.467 -0.082 -0.695 -0.212 0.356 0.278 RESID 15 (I): 5.080 -0.200 1.620 2.068 2.150 0.238 RESID 16 (F): -2.612 0.028 0.763 1.016 1.221 0.289 RESID 17 (S): -2.476 -0.357 -0.311 0.330 -0.523 0.190 RESID 18 (K): 2.161 0.362 -0.427 0.276 0.248 0.785 RESID 19 (G): 1.534 ----- -0.038 -0.007 ----- 0.250 RESID 20 (Y): 0.337 -0.084 -0.489 0.343 0.200 -0.762 RESID 21 (S): 0.547 -0.229 0.094 0.929 0.478 0.262 RESID 22 (I): 3.347 0.254 0.897 -0.435 0.169 -0.012 RESID 23 (N): ----- 0.150 0.138 -0.281 0.327 ----- RESID 24 (E): 1.454 0.142 0.044 -0.115 0.532 0.024 RESID 25 (I): ----- -0.085 0.961 1.514 0.012 ----- RESID 26 (S): -1.286 0.408 -0.946 -1.797 0.483 -0.417 RESID 27 (N): 4.233 -0.107 -0.473 0.949 -0.336 -0.218 RESID 28 (K): 0.708 0.105 0.299 -1.257 -0.226 0.307 RESID 29 (S): ----- -0.073 1.341 0.784 1.167 ----- RESID 30 (S): -2.834 -0.132 -0.762 0.586 -0.563 0.068 RESID 31 (N): -1.942 0.163 -0.828 -1.244 -0.044 -0.324 RESID 32 (N): -0.931 0.042 -0.176 0.278 0.501 -0.155 RESID 33 (Q): -2.889 0.207 -0.767 -0.683 0.254 -0.052 RESID 34 (Q): ----- 0.228 0.701 -0.585 1.575 -0.494 RESID 35 (D): ----- -0.304 0.963 1.254 -0.481 0.847 RESID 36 (I): -3.474 -0.242 -0.364 1.520 -0.851 0.121 RESID 37 (V): ----- -0.346 -0.758 0.674 -1.443 ----- RESID 38 (C): ----- 0.063 -2.102 -3.158 23.538 ----- RESID 39 (T): 0.462 0.091 0.675 -1.274 0.436 -0.319 RESID 40 (V): 2.866 -0.340 -0.298 0.919 -0.834 0.796 RESID 41 (K): ----- 0.404 -0.387 -1.043 -1.363 ----- RESID 42 (A): ----- -0.315 -0.177 0.677 0.464 ----- RESID 43 (H): ----- -0.023 -1.920 -1.887 -2.577 0.048 RESID 44 (A): ----- -0.116 -0.064 -0.444 -0.059 0.306 RESID 45 (N): -0.600 -0.551 -0.775 1.740 -1.088 -0.848 RESID 46 (D): 0.009 -0.186 -0.093 1.656 0.028 -0.116 RESID 47 (L): 2.206 0.568 -1.151 -0.236 0.979 -0.362 RESID 48 (I): ----- 0.629 0.588 -0.020 2.897 ----- RESID 49 (G): -8.498 ----- -2.294 2.236 ----- -0.607 RESID 50 (F): -1.793 0.143 -0.103 -0.846 0.418 0.398 RESID 51 (K): -1.248 0.156 1.644 -0.570 0.650 -0.045 RESID 52 (C): ----- -0.075 ----- -4.540 11.015 ----- RESID 53 (P): ----- -0.037 0.472 -0.437 -1.273 ----- RESID 54 (S): ----- -0.117 -0.690 1.347 0.038 ----- RESID 55 (N): -1.623 -0.126 0.145 0.185 -1.840 0.376 RESID 56 (Y): 1.510 0.002 0.822 -0.185 -2.179 -0.105 RESID 57 (S): 1.539 0.062 0.227 -0.033 -0.430 0.950 RESID 58 (V): 3.517 0.362 -0.250 0.356 0.629 -0.390 RESID 59 (E): ----- -0.274 ----- -0.427 0.184 ----- RESID 60 (P): ----- 0.094 0.285 -0.299 1.530 ----- RESID 61 (H): ----- -0.240 -0.368 0.387 -2.526 ----- RESID 62 (D): ----- 0.334 ----- -1.910 -0.966 ----- RESID 63 (C): 2.354 -0.415 -3.511 -0.825 13.283 -1.774 RESID 64 (F): -1.597 -0.270 0.315 0.069 3.253 0.235 RESID 65 (V): -0.093 0.252 1.095 1.004 -1.131 1.085 RESID 66 (S): 1.751 0.392 1.341 0.145 1.824 0.028 RESID 67 (A): -12.130 -0.241 0.699 0.472 3.009 1.684 RESID 68 (F): -0.550 -0.230 0.011 0.619 -0.687 0.006 RESID 69 (N): -2.698 -0.108 -0.632 -1.204 0.059 -0.306 RESID 70 (L): -2.062 -0.109 0.859 -0.122 -0.152 -0.422 RESID 71 (S): 2.354 0.106 -0.842 0.405 0.488 0.178 RESID 72 (G): 0.016 ----- -0.511 0.242 ----- 0.499 RESID 73 (K): -0.705 0.037 0.363 -0.142 -0.352 0.170 RESID 74 (N): ----- -0.331 0.002 1.256 0.771 ----- RESID 75 (E): -2.215 0.148 -0.119 -0.264 -0.200 0.684 RESID 76 (N): -0.689 -0.231 -0.444 0.120 0.334 -0.095 RESID 77 (L): 3.003 -0.470 0.827 2.230 0.072 0.108 RESID 78 (E): ----- -0.179 -0.111 0.993 0.913 ----- RESID 79 (N): -2.288 0.136 -0.699 -0.195 1.022 -0.159 RESID 80 (K): -1.578 0.141 -1.027 0.464 1.300 0.022 RESID 81 (L): ----- -0.196 0.031 -0.039 -1.159 ----- RESID 82 (K): ----- -0.178 -0.301 -0.003 -1.576 ----- RESID 83 (L): -3.921 0.144 -0.518 0.577 -0.600 -0.431 RESID 84 (T): -1.088 0.163 -0.955 -0.840 0.021 0.370 RESID 85 (N): -0.310 -0.252 -0.448 0.448 1.961 0.030 RESID 86 (I): ----- -0.166 1.241 1.291 -0.201 ----- RESID 87 (I): 3.002 -0.246 0.116 0.165 1.881 0.282 RESID 88 (M): ----- -0.386 -0.764 -1.457 -0.924 ----- RESID 89 (D): ----- -0.151 0.810 -0.702 -1.103 ----- RESID 90 (H): ----- 0.082 -0.283 -0.525 -1.655 ----- RESID 91 (Y): ----- 0.198 1.631 -0.551 -0.628 ----- RESID 92 (N): -0.525 0.343 0.151 -0.227 1.310 -0.710 RESID 93 (N): 11.045 0.350 -0.446 -1.722 0.832 -0.064 RESID 94 (T): -2.560 -0.106 -1.089 1.373 -0.245 0.245 RESID 95 (F): 1.519 -0.252 -0.050 -0.021 -0.011 0.511 RESID 96 (Y): -4.628 0.482 0.926 -0.074 1.167 0.569 RESID 97 (S): -4.645 -0.779 -2.822 2.326 0.328 -0.459 RESID 98 (R): ----- 0.563 -0.133 -0.149 0.998 ----- RESID 99 (L): ----- -0.321 ----- 1.336 -1.253 ----- RESID 100 (P): ----- 0.262 -1.229 -0.888 0.014 ----- RESID 101 (S): ----- -0.083 -1.464 -0.523 0.298 ----- RESID 102 (L): -0.095 0.037 -0.261 0.042 1.364 -0.445 RESID 103 (I): ----- -0.006 -0.224 -1.563 0.331 ----- RESID 104 (S): 0.450 0.000 -0.863 0.441 0.688 0.129 RESID 105 (D): -4.187 -0.136 -0.940 -0.694 0.658 0.034 RESID 106 (N): -2.614 -0.131 -1.135 0.977 0.501 -0.037 RESID 107 (W): -2.002 0.013 -0.841 -0.570 2.607 -0.446 RESID 108 (K): ----- 0.787 0.184 0.833 0.230 ----- RESID 109 (F): ----- 0.368 0.363 -0.301 -0.214 ----- RESID 110 (F): 0.567 0.859 0.258 0.872 2.477 1.584 RESID 111 (C): -1.405 0.138 -1.232 -3.732 16.920 0.390 RESID 112 (V): ----- 0.095 0.654 0.093 0.121 1.112 RESID 113 (C): ----- 0.118 -0.288 -4.586 15.250 ----- RESID 114 (S): -0.280 0.004 -0.612 -0.874 0.851 0.002 RESID 115 (K): ----- -0.475 -0.048 0.611 -2.547 0.170 RESID 116 (D): ----- -0.244 -0.520 1.723 -0.389 ----- RESID 117 (N): -1.150 0.171 0.446 0.268 0.016 0.062 RESID 118 (E): -1.446 0.268 1.760 -0.458 -1.977 -0.344 RESID 119 (K): ----- 0.040 1.052 0.225 0.179 ----- RESID 120 (K): ----- -0.224 -1.214 1.380 -0.814 ----- RESID 121 (L): ----- 0.102 -0.293 -0.897 -3.404 ----- RESID 122 (V): ----- -0.255 -0.400 0.856 -0.363 ----- RESID 123 (F): ----- 0.335 0.262 0.263 -0.479 ----- RESID 124 (T): -1.858 0.205 -1.332 0.284 -0.367 0.327 RESID 125 (V): 4.296 -0.528 0.578 1.243 -1.954 0.410 RESID 126 (E): ----- 0.207 -1.277 -0.933 -0.758 0.423 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 76 Average Difference: 0.446 +/- 3.238 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 129 Average Difference: -0.006 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 121 Average Difference: 0.178 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 125 Average Difference: 0.044 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 4.075 ppm Count: 121 Average Difference: -0.837 +/- 4.004 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 83 Average Difference: -0.068 +/- 0.560 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.169 4.169 4.329 -0.160 RESID 2 (K): C 176.160 176.160 175.825 0.335 RESID 2 (K): CA 55.965 55.965 55.741 0.224 RESID 2 (K): CB 33.265 33.265 33.528 -0.263 RESID 3 (V): HA 3.913 3.913 4.184 -0.271 RESID 3 (V): C 175.820 175.820 175.353 0.467 RESID 3 (V): CA 62.488 62.488 61.602 0.886 RESID 3 (V): CB 32.780 32.780 32.524 0.256 RESID 4 (K): N 129.029 129.029 128.682 0.347 RESID 4 (K): HA 4.507 4.507 4.548 -0.041 RESID 4 (K): C 174.923 174.923 175.982 -1.059 RESID 4 (K): CA 57.303 57.303 57.020 0.283 RESID 4 (K): CB 32.251 32.251 32.586 -0.335 RESID 4 (K): H 8.507 8.507 8.394 0.113 RESID 5 (G): N 110.242 110.242 109.701 0.541 RESID 5 (G): C 173.333 173.333 171.976 1.357 RESID 5 (G): CA 46.264 46.264 45.470 0.794 RESID 5 (G): H 8.138 8.138 8.122 0.016 RESID 6 (C): N 114.306 114.306 120.352 -6.046 RESID 6 (C): HA 5.251 5.251 5.051 0.200 RESID 6 (C): C 170.891 170.891 172.815 -1.924 RESID 6 (C): CA 54.850 54.850 57.679 -2.829 RESID 6 (C): CB 51.150 51.150 29.790 21.360 RESID 6 (C): H 6.750 6.750 8.046 -1.296 RESID 7 (D): HA 4.748 4.748 4.906 -0.158 RESID 7 (D): C 175.607 175.607 175.624 -0.017 RESID 7 (D): CA 52.238 52.238 52.418 -0.180 RESID 7 (D): CB 41.617 41.617 41.927 -0.310 RESID 8 (F): HA 4.877 4.877 4.563 0.314 RESID 8 (F): C 173.972 173.972 175.750 -1.778 RESID 8 (F): CA 59.455 59.455 58.686 0.769 RESID 8 (F): CB 39.219 39.219 38.792 0.427 RESID 9 (T): N 105.421 105.421 112.485 -7.064 RESID 9 (T): HA 4.611 4.611 4.468 0.143 RESID 9 (T): C 174.505 174.505 174.354 0.151 RESID 9 (T): CA 61.988 61.988 62.767 -0.779 RESID 9 (T): CB 70.385 70.385 70.234 0.151 RESID 9 (T): H 8.996 8.996 8.382 0.614 RESID 10 (T): N 118.757 118.757 115.779 2.978 RESID 10 (T): HA 4.526 4.526 4.590 -0.064 RESID 10 (T): C 171.202 171.202 174.071 -2.869 RESID 10 (T): CA 60.774 60.774 61.424 -0.650 RESID 10 (T): CB 68.040 68.040 71.815 -3.775 RESID 10 (T): H 7.199 7.199 7.360 -0.161 RESID 11 (S): N 117.117 117.117 118.675 -1.558 RESID 11 (S): HA 3.907 3.907 4.279 -0.372 RESID 11 (S): C 174.988 174.988 174.437 0.551 RESID 11 (S): CA 59.563 59.563 60.922 -1.359 RESID 11 (S): CB 63.599 63.599 63.443 0.156 RESID 11 (S): H 7.997 7.997 8.761 -0.764 RESID 12 (E): N 125.013 125.013 119.265 5.748 RESID 12 (E): HA 4.565 4.565 4.465 0.100 RESID 12 (E): C 175.108 175.108 175.083 0.025 RESID 12 (E): CA 54.259 54.259 55.023 -0.764 RESID 12 (E): CB 28.928 28.928 28.171 0.757 RESID 12 (E): H 8.375 8.375 8.172 0.203 RESID 13 (S): N 114.959 114.959 116.343 -1.384 RESID 13 (S): HA 4.130 4.130 4.457 -0.327 RESID 13 (S): C 176.833 176.833 175.421 1.412 RESID 13 (S): CA 58.707 58.707 58.604 0.103 RESID 13 (S): CB 63.598 63.598 64.556 -0.958 RESID 13 (S): H 7.879 7.879 8.018 -0.139 RESID 14 (T): N 117.688 117.688 119.643 -1.955 RESID 14 (T): HA 4.348 4.348 4.428 -0.080 RESID 14 (T): C 174.550 174.550 175.655 -1.105 RESID 14 (T): CA 62.435 62.435 62.157 0.278 RESID 14 (T): CB 69.114 69.114 68.267 0.847 RESID 14 (T): H 8.978 8.978 9.011 -0.033 RESID 15 (I): N 118.851 118.851 116.090 2.761 RESID 15 (I): HA 4.038 4.038 4.350 -0.312 RESID 15 (I): C 175.389 175.389 173.501 1.888 RESID 15 (I): CA 62.700 62.700 61.140 1.560 RESID 15 (I): CB 41.447 41.447 39.513 1.934 RESID 15 (I): H 7.947 7.947 7.556 0.391 RESID 16 (F): N 116.409 116.409 119.998 -3.589 RESID 16 (F): HA 5.518 5.518 5.475 0.043 RESID 16 (F): C 176.700 176.700 175.831 0.869 RESID 16 (F): CA 57.462 57.462 56.573 0.889 RESID 16 (F): CB 42.712 42.712 41.815 0.897 RESID 16 (F): H 7.792 7.792 7.738 0.054 RESID 17 (S): N 114.126 114.126 117.096 -2.970 RESID 17 (S): HA 3.984 3.984 4.292 -0.308 RESID 17 (S): C 174.203 174.203 174.656 -0.453 RESID 17 (S): CA 61.176 61.176 60.533 0.642 RESID 17 (S): CB 63.438 63.438 63.355 0.083 RESID 17 (S): H 8.666 8.666 8.580 0.086 RESID 18 (K): N 122.828 122.828 119.899 2.929 RESID 18 (K): HA 4.758 4.758 4.564 0.194 RESID 18 (K): C 174.029 174.029 175.018 -0.989 RESID 18 (K): CA 55.661 55.661 54.844 0.817 RESID 18 (K): CB 35.049 35.049 35.342 -0.293 RESID 18 (K): H 8.031 8.031 7.420 0.611 RESID 19 (G): N 112.051 112.051 108.288 3.763 RESID 19 (G): C 172.307 172.307 172.560 -0.253 RESID 19 (G): CA 44.946 44.946 45.100 -0.154 RESID 19 (G): H 8.092 8.092 8.034 0.058 RESID 20 (Y): N 120.060 120.060 119.329 0.731 RESID 20 (Y): HA 4.570 4.570 4.581 -0.011 RESID 20 (Y): C 173.557 173.557 174.678 -1.121 RESID 20 (Y): CA 57.512 57.512 57.140 0.372 RESID 20 (Y): CB 43.091 43.091 42.231 0.860 RESID 20 (Y): H 7.968 7.968 8.725 -0.757 RESID 21 (S): N 115.201 115.201 116.030 -0.829 RESID 21 (S): HA 4.562 4.562 4.710 -0.148 RESID 21 (S): C 176.172 176.172 176.101 0.071 RESID 21 (S): CA 56.537 56.537 55.727 0.810 RESID 21 (S): CB 65.257 65.257 64.517 0.740 RESID 21 (S): H 8.761 8.761 8.680 0.081 RESID 22 (I): N 122.867 122.867 122.052 0.815 RESID 22 (I): HA 4.159 4.159 3.805 0.354 RESID 22 (I): C 177.561 177.561 177.091 0.470 RESID 22 (I): CA 62.713 62.713 64.023 -1.310 RESID 22 (I): CB 37.855 37.855 37.807 0.048 RESID 22 (I): H 8.646 8.646 8.656 -0.010 RESID 23 (N): HA 4.545 4.545 4.632 -0.087 RESID 23 (N): C 176.647 176.647 177.631 -0.984 RESID 23 (N): CA 55.506 55.506 55.639 -0.133 RESID 23 (N): CB 38.453 38.453 38.302 0.151 RESID 24 (E): N 118.601 118.601 119.031 -0.430 RESID 24 (E): HA 4.286 4.286 4.115 0.171 RESID 24 (E): C 177.998 177.998 178.604 -0.606 RESID 24 (E): CA 58.306 58.306 59.217 -0.910 RESID 24 (E): CB 30.658 30.658 29.562 1.096 RESID 24 (E): H 7.837 7.837 7.941 -0.104 RESID 25 (I): HA 4.173 4.173 4.125 0.048 RESID 25 (I): C 176.641 176.641 175.204 1.437 RESID 25 (I): CA 62.612 62.612 62.433 0.179 RESID 25 (I): CB 38.360 38.360 38.346 0.014 RESID 26 (S): N 116.293 116.293 115.151 1.142 RESID 26 (S): HA 4.663 4.663 4.704 -0.041 RESID 26 (S): C 174.462 174.462 172.958 1.504 RESID 26 (S): CA 58.392 58.392 57.208 1.184 RESID 26 (S): CB 64.380 64.380 64.138 0.242 RESID 26 (S): H 7.813 7.813 7.388 0.425 RESID 27 (N): N 121.919 121.919 120.049 1.870 RESID 27 (N): HA 4.721 4.721 5.228 -0.507 RESID 27 (N): C 175.869 175.869 176.018 -0.149 RESID 27 (N): CA 54.010 54.010 51.438 2.572 RESID 27 (N): CB 38.640 38.640 39.290 -0.650 RESID 27 (N): H 8.521 8.521 8.316 0.205 RESID 28 (K): N 121.697 121.697 121.559 0.138 RESID 28 (K): HA 4.360 4.360 3.944 0.416 RESID 28 (K): C 176.952 176.952 176.524 0.428 RESID 28 (K): CA 56.967 56.967 58.927 -1.960 RESID 28 (K): CB 32.730 32.730 32.579 0.151 RESID 28 (K): H 8.367 8.367 8.856 -0.489 RESID 29 (S): HA 4.498 4.498 4.542 -0.044 RESID 29 (S): C 174.741 174.741 173.218 1.523 RESID 29 (S): CA 58.557 58.557 57.516 1.041 RESID 29 (S): CB 63.945 63.945 63.939 0.006 RESID 30 (S): N 116.470 116.470 120.144 -3.674 RESID 30 (S): HA 4.429 4.429 4.664 -0.235 RESID 30 (S): C 174.467 174.467 174.529 -0.062 RESID 30 (S): CA 58.616 58.616 57.553 1.063 RESID 30 (S): CB 63.834 63.834 63.743 0.091 RESID 30 (S): H 8.140 8.140 8.619 -0.479 RESID 31 (N): N 119.457 119.457 125.671 -6.214 RESID 31 (N): HA 4.697 4.697 4.859 -0.162 RESID 31 (N): C 174.930 174.930 174.558 0.372 RESID 31 (N): CA 53.583 53.583 52.661 0.922 RESID 31 (N): CB 38.733 38.733 38.311 0.422 RESID 31 (N): H 8.354 8.354 8.893 -0.539 RESID 32 (N): N 118.038 118.038 117.531 0.507 RESID 32 (N): HA 4.698 4.698 4.780 -0.082 RESID 32 (N): C 174.979 174.979 173.106 1.873 RESID 32 (N): CA 53.580 53.580 52.749 0.831 RESID 32 (N): CB 38.810 38.810 39.783 -0.973 RESID 32 (N): H 8.218 8.218 7.523 0.695 RESID 33 (Q): N 119.603 119.603 118.967 0.636 RESID 33 (Q): HA 4.353 4.353 4.338 0.015 RESID 33 (Q): C 175.735 175.735 176.047 -0.312 RESID 33 (Q): CA 55.883 55.883 56.466 -0.583 RESID 33 (Q): CB 29.131 29.131 29.142 -0.011 RESID 33 (Q): H 8.337 8.337 8.336 0.001 RESID 34 (Q): HA 4.278 4.278 3.970 0.308 RESID 34 (Q): C 175.170 175.170 175.468 -0.298 RESID 34 (Q): CA 56.102 56.102 57.513 -1.411 RESID 34 (Q): CB 29.870 29.870 28.618 1.252 RESID 34 (Q): H 8.087 8.087 8.711 -0.624 RESID 35 (D): HA 4.720 4.720 4.639 0.081 RESID 35 (D): C 175.810 175.810 176.220 -0.410 RESID 35 (D): CA 54.292 54.292 54.208 0.084 RESID 35 (D): CB 41.462 41.462 40.542 0.920 RESID 35 (D): H 8.033 8.033 8.067 -0.034 RESID 36 (I): N 122.378 122.378 124.439 -2.061 RESID 36 (I): HA 4.064 4.064 4.192 -0.128 RESID 36 (I): C 173.823 173.823 174.826 -1.003 RESID 36 (I): CA 60.506 60.506 59.191 1.315 RESID 36 (I): CB 37.712 37.712 37.660 0.052 RESID 36 (I): H 8.421 8.421 7.989 0.431 RESID 37 (V): HA 4.507 4.507 4.749 -0.242 RESID 37 (V): C 174.956 174.956 175.529 -0.573 RESID 37 (V): CA 61.535 61.535 60.900 0.635 RESID 37 (V): CB 32.932 32.932 34.417 -1.485 RESID 38 (C): HA 4.781 4.781 4.698 0.083 RESID 38 (C): C 172.106 172.106 174.393 -2.287 RESID 38 (C): CA 55.218 55.218 58.186 -2.968 RESID 38 (C): CB 49.957 49.957 26.361 23.596 RESID 39 (T): N 123.385 123.385 123.444 -0.059 RESID 39 (T): HA 4.998 4.998 4.833 0.165 RESID 39 (T): C 174.687 174.687 174.202 0.485 RESID 39 (T): CA 61.514 61.514 62.023 -0.509 RESID 39 (T): CB 69.880 69.880 69.535 0.345 RESID 39 (T): H 8.229 8.229 8.526 -0.297 RESID 40 (V): N 125.782 125.782 122.397 3.385 RESID 40 (V): HA 4.280 4.280 4.573 -0.293 RESID 40 (V): C 173.622 173.622 173.784 -0.162 RESID 40 (V): CA 60.407 60.407 59.418 0.989 RESID 40 (V): CB 34.800 34.800 35.400 -0.600 RESID 40 (V): H 8.892 8.892 8.002 0.890 RESID 41 (K): HA 4.905 4.905 4.775 0.130 RESID 41 (K): C 175.624 175.624 175.709 -0.085 RESID 41 (K): CA 54.247 54.247 55.040 -0.793 RESID 41 (K): CB 31.902 31.902 32.937 -1.035 RESID 42 (A): HA 4.307 4.307 4.642 -0.335 RESID 42 (A): C 175.028 175.028 175.149 -0.121 RESID 42 (A): CA 51.544 51.544 51.046 0.498 RESID 42 (A): CB 22.233 22.233 21.867 0.366 RESID 43 (H): HA 4.779 4.779 4.793 -0.014 RESID 43 (H): C 172.767 172.767 174.795 -2.028 RESID 43 (H): CA 53.601 53.601 55.417 -1.816 RESID 43 (H): CB 31.299 31.299 33.912 -2.613 RESID 43 (H): H 8.722 8.722 8.612 0.110 RESID 44 (A): HA 4.040 4.040 4.137 -0.097 RESID 44 (A): C 178.087 178.087 178.113 -0.026 RESID 44 (A): CA 53.862 53.862 54.520 -0.658 RESID 44 (A): CB 19.024 19.024 19.073 -0.049 RESID 44 (A): H 8.468 8.468 8.255 0.213 RESID 45 (N): N 113.483 113.483 115.121 -1.638 RESID 45 (N): HA 4.342 4.342 4.847 -0.505 RESID 45 (N): C 174.441 174.441 175.075 -0.634 RESID 45 (N): CA 55.328 55.328 53.504 1.824 RESID 45 (N): CB 38.679 38.679 40.310 -1.631 RESID 45 (N): H 7.356 7.356 8.184 -0.828 RESID 46 (D): N 120.941 120.941 121.176 -0.235 RESID 46 (D): HA 4.591 4.591 4.778 -0.187 RESID 46 (D): C 175.724 175.724 175.828 -0.104 RESID 46 (D): CA 56.169 56.169 54.568 1.601 RESID 46 (D): CB 41.519 41.519 41.422 0.097 RESID 46 (D): H 7.959 7.959 8.092 -0.133 RESID 47 (L): N 123.735 123.735 121.660 2.075 RESID 47 (L): HA 4.976 4.976 4.431 0.545 RESID 47 (L): C 175.735 175.735 176.897 -1.162 RESID 47 (L): CA 54.691 54.691 54.941 -0.249 RESID 47 (L): CB 43.566 43.566 42.627 0.939 RESID 47 (L): H 8.156 8.156 8.523 -0.367 RESID 48 (I): HA 6.271 6.271 5.739 0.532 RESID 48 (I): C 175.979 175.979 175.343 0.636 RESID 48 (I): CA 58.953 58.953 58.861 0.092 RESID 48 (I): CB 44.138 44.138 41.640 2.498 RESID 49 (G): N 102.726 102.726 110.808 -8.082 RESID 49 (G): C 169.506 169.506 171.856 -2.350 RESID 49 (G): CA 48.190 48.190 46.073 2.117 RESID 49 (G): H 7.900 7.900 8.539 -0.639 RESID 50 (F): N 111.884 111.884 113.409 -1.525 RESID 50 (F): HA 3.913 3.913 3.556 0.357 RESID 50 (F): C 171.823 171.823 172.004 -0.181 RESID 50 (F): CA 55.727 55.727 56.551 -0.824 RESID 50 (F): CB 41.029 41.029 40.527 0.502 RESID 50 (F): H 8.248 8.248 8.059 0.189 RESID 51 (K): N 117.924 117.924 119.213 -1.289 RESID 51 (K): HA 5.384 5.384 5.240 0.144 RESID 51 (K): C 176.140 176.140 174.500 1.640 RESID 51 (K): CA 54.421 54.421 55.034 -0.613 RESID 51 (K): CB 37.920 37.920 37.304 0.616 RESID 51 (K): H 7.857 7.857 7.908 -0.051 RESID 52 (C): HA 5.021 5.021 5.117 -0.096 RESID 52 (C): CA 52.191 52.191 56.781 -4.590 RESID 52 (C): CB 41.187 41.187 30.081 11.106 RESID 53 (P): HA 4.377 4.377 4.418 -0.041 RESID 53 (P): C 177.624 177.624 177.145 0.479 RESID 53 (P): CA 62.570 62.570 62.984 -0.414 RESID 53 (P): CB 31.256 31.256 32.505 -1.249 RESID 54 (S): HA 4.106 4.106 4.228 -0.121 RESID 54 (S): C 174.271 174.271 174.974 -0.703 RESID 54 (S): CA 61.221 61.221 59.899 1.322 RESID 54 (S): CB 63.243 63.243 63.181 0.062 RESID 55 (N): N 115.116 115.116 116.858 -1.742 RESID 55 (N): HA 4.673 4.673 4.767 -0.094 RESID 55 (N): C 174.556 174.556 174.871 -0.315 RESID 55 (N): CA 53.864 53.864 53.605 0.259 RESID 55 (N): CB 36.924 36.924 38.706 -1.782 RESID 55 (N): H 8.712 8.712 8.469 0.243 RESID 56 (Y): N 120.489 120.489 119.621 0.868 RESID 56 (Y): HA 4.692 4.692 4.607 0.085 RESID 56 (Y): C 176.019 176.019 175.030 0.989 RESID 56 (Y): CA 57.469 57.469 57.792 -0.323 RESID 56 (Y): CB 38.698 38.698 41.131 -2.433 RESID 56 (Y): H 7.637 7.637 7.719 -0.082 RESID 57 (S): N 117.381 117.381 115.631 1.750 RESID 57 (S): HA 4.915 4.915 4.798 0.117 RESID 57 (S): C 173.649 173.649 173.797 -0.148 RESID 57 (S): CA 57.586 57.586 56.355 1.231 RESID 57 (S): CB 64.766 64.766 64.170 0.596 RESID 57 (S): H 9.323 9.323 8.341 0.982 RESID 58 (V): N 125.696 125.696 120.003 5.693 RESID 58 (V): HA 4.812 4.812 4.377 0.435 RESID 58 (V): C 174.911 174.911 175.061 -0.150 RESID 58 (V): CA 61.889 61.889 60.803 1.086 RESID 58 (V): CB 33.185 33.185 32.578 0.607 RESID 58 (V): H 8.474 8.474 8.720 -0.246 RESID 59 (E): HA 4.660 4.660 5.004 -0.344 RESID 59 (E): CA 52.599 52.599 52.613 -0.014 RESID 59 (E): CB 32.910 32.910 33.362 -0.452 RESID 60 (P): HA 4.700 4.700 4.622 0.078 RESID 60 (P): C 176.708 176.708 176.433 0.275 RESID 60 (P): CA 62.731 62.731 63.016 -0.284 RESID 60 (P): CB 34.006 34.006 32.620 1.386 RESID 61 (H): HA 4.363 4.363 4.589 -0.226 RESID 61 (H): C 174.320 174.320 174.647 -0.327 RESID 61 (H): CA 58.473 58.473 58.039 0.434 RESID 61 (H): CB 28.515 28.515 31.016 -2.501 RESID 62 (D): HA 5.043 5.043 4.621 0.422 RESID 62 (D): CA 51.338 51.338 53.289 -1.951 RESID 62 (D): CB 38.510 38.510 39.504 -0.994 RESID 63 (C): N 120.346 120.346 117.988 2.358 RESID 63 (C): HA 4.223 4.223 4.643 -0.420 RESID 63 (C): C 171.976 171.976 175.471 -3.495 RESID 63 (C): CA 59.504 59.504 60.345 -0.841 RESID 63 (C): CB 41.081 41.081 27.853 13.228 RESID 63 (C): H 6.446 6.446 8.219 -1.773 RESID 64 (F): N 116.155 116.155 117.618 -1.463 RESID 64 (F): HA 4.220 4.220 4.443 -0.223 RESID 64 (F): C 177.110 177.110 176.858 0.252 RESID 64 (F): CA 59.591 59.591 59.366 0.225 RESID 64 (F): CB 41.149 41.149 37.960 3.189 RESID 64 (F): H 7.697 7.697 7.621 0.076 RESID 65 (V): N 119.794 119.794 120.004 -0.210 RESID 65 (V): HA 3.965 3.965 3.705 0.260 RESID 65 (V): C 176.948 176.948 175.791 1.157 RESID 65 (V): CA 66.963 66.963 66.488 0.475 RESID 65 (V): CB 31.084 31.084 31.730 -0.646 RESID 65 (V): H 8.449 8.449 7.068 1.381 RESID 66 (S): N 113.648 113.648 110.752 2.896 RESID 66 (S): HA 5.041 5.041 4.405 0.636 RESID 66 (S): C 173.905 173.905 172.305 1.600 RESID 66 (S): CA 56.701 56.701 57.349 -0.647 RESID 66 (S): CB 65.738 65.738 63.661 2.077 RESID 66 (S): H 7.706 7.706 7.652 0.054 RESID 67 (A): N 115.370 115.370 126.757 -11.387 RESID 67 (A): HA 4.044 4.044 4.164 -0.120 RESID 67 (A): C 175.316 175.316 174.443 0.873 RESID 67 (A): CA 52.122 52.122 51.660 0.462 RESID 67 (A): CB 23.827 23.827 20.494 3.333 RESID 67 (A): H 9.280 9.280 7.569 1.711 RESID 68 (F): N 116.820 116.820 117.568 -0.748 RESID 68 (F): HA 4.999 4.999 5.143 -0.144 RESID 68 (F): C 176.533 176.533 176.534 -0.001 RESID 68 (F): CA 57.538 57.538 56.918 0.620 RESID 68 (F): CB 38.964 38.964 39.308 -0.344 RESID 68 (F): H 8.520 8.520 8.534 -0.014 RESID 69 (N): N 118.203 118.203 121.487 -3.284 RESID 69 (N): HA 5.042 5.042 5.135 -0.093 RESID 69 (N): C 176.820 176.820 177.450 -0.630 RESID 69 (N): CA 51.036 51.036 52.488 -1.452 RESID 69 (N): CB 39.494 39.494 39.363 0.131 RESID 69 (N): H 8.498 8.498 8.929 -0.431 RESID 70 (L): N 118.189 118.189 120.974 -2.785 RESID 70 (L): HA 4.279 4.279 4.395 -0.116 RESID 70 (L): C 178.484 178.484 178.335 0.149 RESID 70 (L): CA 57.764 57.764 57.857 -0.093 RESID 70 (L): CB 41.638 41.638 41.802 -0.164 RESID 70 (L): H 8.514 8.514 8.885 -0.371 RESID 71 (S): N 113.939 113.939 113.054 0.885 RESID 71 (S): HA 4.572 4.572 4.459 0.113 RESID 71 (S): C 174.682 174.682 175.404 -0.722 RESID 71 (S): CA 58.758 58.758 58.338 0.420 RESID 71 (S): CB 63.762 63.762 63.257 0.505 RESID 71 (S): H 8.049 8.049 7.902 0.147 RESID 72 (G): N 109.936 109.936 108.180 1.756 RESID 72 (G): C 173.549 173.549 173.438 0.111 RESID 72 (G): CA 45.638 45.638 45.477 0.161 RESID 72 (G): H 8.641 8.641 8.023 0.618 RESID 73 (K): N 119.884 119.884 119.097 0.787 RESID 73 (K): HA 4.553 4.553 4.502 0.051 RESID 73 (K): C 175.750 175.750 175.463 0.287 RESID 73 (K): CA 54.658 54.658 54.562 0.097 RESID 73 (K): CB 33.741 33.741 33.506 0.235 RESID 73 (K): H 7.738 7.738 7.865 -0.127 RESID 74 (N): HA 4.520 4.520 4.990 -0.470 RESID 74 (N): C 174.680 174.680 174.880 -0.200 RESID 74 (N): CA 54.232 54.232 52.887 1.345 RESID 74 (N): CB 39.327 39.327 38.682 0.645 RESID 75 (E): N 124.834 124.834 126.719 -1.885 RESID 75 (E): HA 4.598 4.598 4.499 0.099 RESID 75 (E): C 174.547 174.547 174.730 -0.183 RESID 75 (E): CA 54.887 54.887 54.610 0.277 RESID 75 (E): CB 32.908 32.908 33.472 -0.564 RESID 75 (E): H 8.835 8.835 8.054 0.781 RESID 76 (N): N 121.549 121.549 122.206 -0.657 RESID 76 (N): HA 4.675 4.675 4.911 -0.236 RESID 76 (N): C 175.670 175.670 176.000 -0.330 RESID 76 (N): CA 54.120 54.120 53.900 0.220 RESID 76 (N): CB 39.042 39.042 38.775 0.267 RESID 76 (N): H 8.580 8.580 8.669 -0.089 RESID 77 (L): N 125.808 125.808 122.634 3.174 RESID 77 (L): HA 4.107 4.107 4.584 -0.477 RESID 77 (L): C 178.104 178.104 177.341 0.763 RESID 77 (L): CA 55.991 55.991 53.868 2.123 RESID 77 (L): CB 42.384 42.384 42.510 -0.126 RESID 77 (L): H 8.610 8.610 8.220 0.390 RESID 78 (E): HA 4.016 4.016 4.182 -0.166 RESID 78 (E): C 176.833 176.833 177.426 -0.593 RESID 78 (E): CA 59.650 59.650 59.054 0.596 RESID 78 (E): CB 29.684 29.684 28.831 0.853 RESID 79 (N): N 114.719 114.719 116.770 -2.051 RESID 79 (N): HA 4.564 4.564 4.436 0.128 RESID 79 (N): C 175.510 175.510 176.446 -0.936 RESID 79 (N): CA 54.392 54.392 55.397 -1.005 RESID 79 (N): CB 38.718 38.718 37.527 1.191 RESID 79 (N): H 8.257 8.257 8.472 -0.215 RESID 80 (K): N 118.906 118.906 119.611 -0.705 RESID 80 (K): HA 4.293 4.293 4.198 0.095 RESID 80 (K): C 175.748 175.748 176.426 -0.678 RESID 80 (K): CA 57.765 57.765 56.907 0.858 RESID 80 (K): CB 34.345 34.345 33.171 1.174 RESID 80 (K): H 7.818 7.818 7.741 0.077 RESID 81 (L): HA 4.150 4.150 4.433 -0.283 RESID 81 (L): C 174.688 174.688 175.099 -0.411 RESID 81 (L): CA 54.522 54.522 53.680 0.842 RESID 81 (L): CB 43.063 43.063 44.229 -1.166 RESID 82 (K): HA 4.169 4.169 4.217 -0.048 RESID 82 (K): C 175.701 175.701 175.605 0.096 RESID 82 (K): CA 56.168 56.168 56.215 -0.047 RESID 82 (K): CB 30.017 30.017 30.749 -0.732 RESID 83 (L): N 120.762 120.762 125.263 -4.501 RESID 83 (L): HA 4.420 4.420 4.343 0.077 RESID 83 (L): C 177.184 177.184 177.590 -0.406 RESID 83 (L): CA 55.219 55.219 54.764 0.455 RESID 83 (L): CB 42.311 42.311 42.766 -0.455 RESID 83 (L): H 7.485 7.485 7.897 -0.412 RESID 84 (T): N 110.955 110.955 114.824 -3.869 RESID 84 (T): HA 4.712 4.712 4.522 0.190 RESID 84 (T): C 173.001 173.001 174.224 -1.223 RESID 84 (T): CA 59.883 59.883 60.803 -0.920 RESID 84 (T): CB 71.825 71.825 71.811 0.014 RESID 84 (T): H 8.519 8.519 8.587 -0.068 RESID 85 (N): N 117.589 117.589 117.741 -0.152 RESID 85 (N): HA 4.146 4.146 4.389 -0.243 RESID 85 (N): C 173.572 173.572 174.383 -0.811 RESID 85 (N): CA 54.319 54.319 53.964 0.355 RESID 85 (N): CB 38.908 38.908 37.278 1.630 RESID 85 (N): H 8.850 8.850 8.740 0.110 RESID 86 (I): HA 4.292 4.292 4.200 0.092 RESID 86 (I): C 177.346 177.346 176.123 1.223 RESID 86 (I): CA 62.807 62.807 61.614 1.193 RESID 86 (I): CB 38.699 38.699 38.840 -0.141 RESID 87 (I): N 131.807 131.807 129.222 2.585 RESID 87 (I): HA 4.255 4.255 4.526 -0.271 RESID 87 (I): C 174.493 174.493 174.412 0.081 RESID 87 (I): CA 60.152 60.152 60.008 0.144 RESID 87 (I): CB 41.110 41.110 38.793 2.317 RESID 87 (I): H 9.166 9.166 8.349 0.817 RESID 88 (M): HA 4.017 4.017 4.607 -0.590 RESID 88 (M): C 173.613 173.613 174.471 -0.858 RESID 88 (M): CA 53.287 53.287 54.801 -1.514 RESID 88 (M): CB 33.478 33.478 34.994 -1.516 RESID 89 (D): HA 4.697 4.697 4.945 -0.248 RESID 89 (D): C 176.750 176.750 175.717 1.033 RESID 89 (D): CA 52.101 52.101 52.483 -0.381 RESID 89 (D): CB 40.191 40.191 42.244 -2.053 RESID 90 (H): HA 4.441 4.441 4.314 0.127 RESID 90 (H): C 175.625 175.625 176.149 -0.524 RESID 90 (H): CA 58.254 58.254 58.953 -0.699 RESID 90 (H): CB 28.579 28.579 30.113 -1.534 RESID 91 (Y): HA 4.440 4.440 4.221 0.219 RESID 91 (Y): C 177.915 177.915 176.032 1.883 RESID 91 (Y): CA 60.760 60.760 61.009 -0.249 RESID 91 (Y): CB 38.067 38.067 39.094 -1.027 RESID 92 (N): N 113.661 113.661 114.642 -0.981 RESID 92 (N): HA 4.773 4.773 4.514 0.259 RESID 92 (N): C 174.762 174.762 174.836 -0.074 RESID 92 (N): CA 52.615 52.615 53.029 -0.414 RESID 92 (N): CB 39.282 39.282 38.603 0.679 RESID 92 (N): H 7.713 7.713 7.980 -0.267 RESID 93 (N): N 125.176 125.176 114.332 10.844 RESID 93 (N): HA 4.709 4.709 4.270 0.439 RESID 93 (N): C 172.729 172.729 173.193 -0.464 RESID 93 (N): CA 52.735 52.735 54.399 -1.664 RESID 93 (N): CB 37.961 37.961 36.700 1.261 RESID 93 (N): H 7.804 7.804 7.859 -0.055 RESID 94 (T): N 109.900 109.900 112.393 -2.493 RESID 94 (T): HA 4.852 4.852 4.931 -0.079 RESID 94 (T): C 170.824 170.824 171.836 -1.012 RESID 94 (T): CA 61.817 61.817 60.375 1.442 RESID 94 (T): CB 71.074 71.074 71.142 -0.069 RESID 94 (T): H 7.654 7.654 7.286 0.368 RESID 95 (F): N 126.721 126.721 125.356 1.365 RESID 95 (F): HA 5.108 5.108 5.240 -0.132 RESID 95 (F): C 174.143 174.143 174.123 0.020 RESID 95 (F): CA 55.569 55.569 55.502 0.067 RESID 95 (F): CB 42.793 42.793 42.362 0.431 RESID 95 (F): H 8.166 8.166 7.885 0.281 RESID 96 (Y): N 115.709 115.709 120.436 -4.727 RESID 96 (Y): HA 6.067 6.067 5.440 0.627 RESID 96 (Y): C 175.734 175.734 174.848 0.886 RESID 96 (Y): CA 56.432 56.432 56.686 -0.254 RESID 96 (Y): CB 44.167 44.167 42.642 1.524 RESID 96 (Y): H 9.149 9.149 8.667 0.482 RESID 97 (S): N 109.503 109.503 114.518 -5.015 RESID 97 (S): HA 4.430 4.430 4.948 -0.518 RESID 97 (S): C 170.684 170.684 173.432 -2.748 RESID 97 (S): CA 59.324 59.324 57.106 2.217 RESID 97 (S): CB 66.341 66.341 66.011 0.330 RESID 97 (S): H 8.921 8.921 9.217 -0.296 RESID 98 (R): HA 5.394 5.394 4.831 0.563 RESID 98 (R): C 175.850 175.850 175.407 0.443 RESID 98 (R): CA 54.176 54.176 54.904 -0.728 RESID 98 (R): CB 33.127 33.127 32.279 0.848 RESID 99 (L): HA 4.330 4.330 4.742 -0.412 RESID 99 (L): CA 53.806 53.806 52.279 1.527 RESID 99 (L): CB 40.903 40.903 42.151 -1.248 RESID 100 (P): HA 4.676 4.676 4.405 0.271 RESID 100 (P): C 175.744 175.744 176.318 -0.574 RESID 100 (P): CA 62.289 62.289 63.127 -0.838 RESID 100 (P): CB 32.786 32.786 32.619 0.167 RESID 101 (S): HA 4.126 4.126 4.358 -0.232 RESID 101 (S): C 173.214 173.214 173.937 -0.723 RESID 101 (S): CA 60.265 60.265 59.792 0.473 RESID 101 (S): CB 63.660 63.660 63.794 -0.134 RESID 102 (L): N 121.389 121.389 121.847 -0.458 RESID 102 (L): HA 4.532 4.532 4.595 -0.063 RESID 102 (L): C 175.187 175.187 175.188 -0.001 RESID 102 (L): CA 54.686 54.686 54.950 -0.264 RESID 102 (L): CB 44.380 44.380 44.553 -0.173 RESID 102 (L): H 7.179 7.179 7.433 -0.254 RESID 103 (I): HA 4.443 4.443 4.482 -0.039 RESID 103 (I): C 175.490 175.490 175.898 -0.408 RESID 103 (I): CA 59.909 59.909 61.432 -1.524 RESID 103 (I): CB 39.678 39.678 39.387 0.291 RESID 104 (S): N 120.807 120.807 121.148 -0.341 RESID 104 (S): HA 4.581 4.581 4.531 0.050 RESID 104 (S): C 173.234 173.234 174.416 -1.182 RESID 104 (S): CA 58.166 58.166 58.231 -0.065 RESID 104 (S): CB 64.341 64.341 63.746 0.595 RESID 104 (S): H 8.471 8.471 8.387 0.084 RESID 105 (D): N 119.103 119.103 122.718 -3.615 RESID 105 (D): HA 4.649 4.649 4.788 -0.139 RESID 105 (D): C 174.991 174.991 175.881 -0.890 RESID 105 (D): CA 53.734 53.734 54.286 -0.552 RESID 105 (D): CB 42.477 42.477 41.939 0.538 RESID 105 (D): H 8.060 8.060 8.024 0.036 RESID 106 (N): N 116.036 116.036 118.030 -1.994 RESID 106 (N): HA 4.735 4.735 4.927 -0.192 RESID 106 (N): C 174.308 174.308 175.319 -1.011 RESID 106 (N): CA 53.780 53.780 52.798 0.982 RESID 106 (N): CB 39.022 39.022 38.430 0.592 RESID 106 (N): H 8.389 8.389 8.512 -0.123 RESID 107 (W): N 119.645 119.645 120.636 -0.991 RESID 107 (W): HA 4.829 4.829 4.713 0.116 RESID 107 (W): C 174.949 174.949 174.342 0.607 RESID 107 (W): CA 56.192 56.192 56.215 -0.023 RESID 107 (W): CB 32.213 32.213 30.075 2.138 RESID 107 (W): H 7.846 7.846 7.660 0.186 RESID 108 (K): HA 5.462 5.462 4.594 0.868 RESID 108 (K): C 174.986 174.986 174.481 0.505 RESID 108 (K): CA 56.196 56.196 55.314 0.882 RESID 108 (K): CB 36.215 36.215 36.327 -0.112 RESID 109 (F): HA 5.545 5.545 5.356 0.189 RESID 109 (F): C 172.950 172.950 172.550 0.400 RESID 109 (F): CA 56.420 56.420 56.546 -0.126 RESID 109 (F): CB 41.891 41.891 42.249 -0.358 RESID 110 (F): N 115.390 115.390 114.780 0.610 RESID 110 (F): HA 6.032 6.032 5.250 0.782 RESID 110 (F): C 173.892 173.892 173.630 0.262 RESID 110 (F): CA 56.232 56.232 55.426 0.806 RESID 110 (F): CB 43.366 43.366 40.895 2.471 RESID 110 (F): H 9.267 9.267 7.768 1.499 RESID 111 (C): N 116.463 116.463 117.873 -1.410 RESID 111 (C): HA 5.061 5.061 4.878 0.183 RESID 111 (C): C 171.900 171.900 173.091 -1.191 RESID 111 (C): CA 53.852 53.852 57.566 -3.714 RESID 111 (C): CB 47.830 47.830 30.845 16.985 RESID 111 (C): H 9.274 9.274 8.777 0.497 RESID 112 (V): HA 5.202 5.202 5.155 0.047 RESID 112 (V): C 175.041 175.041 174.407 0.634 RESID 112 (V): CA 60.443 60.443 60.310 0.133 RESID 112 (V): CB 36.577 36.577 36.375 0.202 RESID 112 (V): H 9.605 9.605 8.434 1.171 RESID 113 (C): HA 5.760 5.760 5.618 0.142 RESID 113 (C): C 173.601 173.601 173.767 -0.166 RESID 113 (C): CA 52.821 52.821 57.318 -4.497 RESID 113 (C): CB 43.946 43.946 29.232 14.714 RESID 114 (S): N 117.968 117.968 118.115 -0.147 RESID 114 (S): HA 5.093 5.093 5.042 0.051 RESID 114 (S): C 172.267 172.267 172.738 -0.471 RESID 114 (S): CA 56.677 56.677 57.679 -1.002 RESID 114 (S): CB 66.795 66.795 65.668 1.127 RESID 114 (S): H 9.250 9.250 9.274 -0.024 RESID 115 (K): HA 4.106 4.106 4.436 -0.330 RESID 115 (K): C 174.527 174.527 174.345 0.182 RESID 115 (K): CA 55.922 55.922 55.521 0.401 RESID 115 (K): CB 34.009 34.009 35.977 -1.968 RESID 115 (K): H 8.705 8.705 8.420 0.285 RESID 116 (D): HA 4.191 4.191 4.522 -0.331 RESID 116 (D): C 176.002 176.002 176.715 -0.713 RESID 116 (D): CA 56.314 56.314 55.320 0.994 RESID 116 (D): CB 40.447 40.447 40.991 -0.544 RESID 117 (N): N 116.913 116.913 119.005 -2.092 RESID 117 (N): HA 4.439 4.439 4.194 0.245 RESID 117 (N): C 174.246 174.246 173.542 0.704 RESID 117 (N): CA 54.433 54.433 54.572 -0.139 RESID 117 (N): CB 38.182 38.182 38.050 0.132 RESID 117 (N): H 8.752 8.752 8.603 0.149 RESID 118 (E): N 116.615 116.615 117.446 -0.831 RESID 118 (E): HA 4.760 4.760 4.465 0.295 RESID 118 (E): C 177.397 177.397 175.229 2.168 RESID 118 (E): CA 54.309 54.309 55.466 -1.157 RESID 118 (E): CB 31.091 31.091 33.367 -2.276 RESID 118 (E): H 7.819 7.819 8.205 -0.386 RESID 119 (K): HA 4.165 4.165 4.252 -0.087 RESID 119 (K): C 177.626 177.626 176.877 0.749 RESID 119 (K): CA 57.540 57.540 56.637 0.903 RESID 119 (K): CB 32.845 32.845 33.044 -0.199 RESID 120 (K): HA 4.305 4.305 4.536 -0.231 RESID 120 (K): C 174.312 174.312 175.880 -1.568 RESID 120 (K): CA 57.106 57.106 55.813 1.293 RESID 120 (K): CB 33.188 33.188 33.874 -0.686 RESID 121 (L): HA 4.559 4.559 4.319 0.240 RESID 121 (L): C 174.893 174.893 175.107 -0.214 RESID 121 (L): CA 52.604 52.604 53.584 -0.980 RESID 121 (L): CB 39.606 39.606 43.278 -3.672 RESID 122 (V): HA 4.361 4.361 4.623 -0.262 RESID 122 (V): C 173.909 173.909 174.322 -0.413 RESID 122 (V): CA 62.028 62.028 61.196 0.832 RESID 122 (V): CB 33.594 33.594 33.896 -0.302 RESID 123 (F): HA 5.175 5.175 5.135 0.040 RESID 123 (F): C 173.230 173.230 173.280 -0.050 RESID 123 (F): CA 56.314 56.314 55.625 0.689 RESID 123 (F): CB 40.832 40.832 41.270 -0.438 RESID 124 (T): N 121.688 121.688 123.470 -1.782 RESID 124 (T): HA 4.885 4.885 4.762 0.123 RESID 124 (T): C 170.874 170.874 172.204 -1.330 RESID 124 (T): CA 60.087 60.087 59.783 0.304 RESID 124 (T): CB 70.942 70.942 71.268 -0.326 RESID 124 (T): H 8.493 8.493 7.970 0.523 RESID 125 (V): N 125.781 125.781 120.834 4.947 RESID 125 (V): HA 4.516 4.516 4.990 -0.474 RESID 125 (V): C 173.796 173.796 172.807 0.989 RESID 125 (V): CA 59.792 59.792 58.589 1.203 RESID 125 (V): CB 33.234 33.234 35.430 -2.196 RESID 125 (V): H 8.275 8.275 7.904 0.371 RESID 126 (E): HA 4.889 4.889 4.790 0.099 RESID 126 (E): C 173.519 173.519 174.204 -0.685 RESID 126 (E): CA 53.966 53.966 53.881 0.085 RESID 126 (E): CB 32.962 32.962 33.965 -1.002 RESID 126 (E): H 8.262 8.262 7.904 0.357 N HA C CA CB H RESID 3 (V): ----- -0.271 0.467 0.886 0.256 ----- RESID 4 (K): 0.347 -0.041 -1.059 0.283 -0.335 0.113 RESID 5 (G): 0.541 ----- 1.357 0.794 ----- 0.016 RESID 6 (C): -6.046 0.200 -1.924 -2.829 21.360 -1.296 RESID 7 (D): ----- -0.158 -0.017 -0.180 -0.310 ----- RESID 8 (F): ----- 0.314 -1.778 0.769 0.427 ----- RESID 9 (T): -7.064 0.143 0.151 -0.779 0.151 0.614 RESID 10 (T): 2.978 -0.064 -2.869 -0.650 -3.775 -0.161 RESID 11 (S): -1.558 -0.372 0.551 -1.359 0.156 -0.764 RESID 12 (E): 5.748 0.100 0.025 -0.764 0.757 0.203 RESID 13 (S): -1.384 -0.327 1.412 0.103 -0.958 -0.139 RESID 14 (T): -1.955 -0.080 -1.105 0.278 0.847 -0.033 RESID 15 (I): 2.761 -0.312 1.888 1.560 1.934 0.391 RESID 16 (F): -3.589 0.043 0.869 0.889 0.897 0.054 RESID 17 (S): -2.970 -0.308 -0.453 0.642 0.083 0.086 RESID 18 (K): 2.929 0.194 -0.989 0.817 -0.293 0.611 RESID 19 (G): 3.763 ----- -0.253 -0.154 ----- 0.058 RESID 20 (Y): 0.731 -0.011 -1.121 0.372 0.860 -0.757 RESID 21 (S): -0.829 -0.148 0.071 0.810 0.740 0.081 RESID 22 (I): 0.815 0.354 0.470 -1.310 0.048 -0.010 RESID 23 (N): ----- -0.087 -0.984 -0.133 0.151 ----- RESID 24 (E): -0.430 0.171 -0.606 -0.910 1.096 -0.104 RESID 25 (I): ----- 0.048 1.437 0.179 0.014 ----- RESID 26 (S): 1.142 -0.041 1.504 1.184 0.242 0.425 RESID 27 (N): 1.870 -0.507 -0.149 2.572 -0.650 0.205 RESID 28 (K): 0.138 0.416 0.428 -1.960 0.151 -0.489 RESID 29 (S): ----- -0.044 1.523 1.041 0.006 ----- RESID 30 (S): -3.674 -0.235 -0.062 1.063 0.091 -0.479 RESID 31 (N): -6.214 -0.162 0.372 0.922 0.422 -0.539 RESID 32 (N): 0.507 -0.082 1.873 0.831 -0.973 0.695 RESID 33 (Q): 0.636 0.015 -0.312 -0.583 -0.011 0.001 RESID 34 (Q): ----- 0.308 -0.298 -1.411 1.252 -0.624 RESID 35 (D): ----- 0.081 -0.410 0.084 0.920 -0.034 RESID 36 (I): -2.061 -0.128 -1.003 1.315 0.052 0.431 RESID 37 (V): ----- -0.242 -0.573 0.635 -1.485 ----- RESID 38 (C): ----- 0.083 -2.287 -2.968 23.596 ----- RESID 39 (T): -0.059 0.165 0.485 -0.509 0.345 -0.297 RESID 40 (V): 3.385 -0.293 -0.162 0.989 -0.600 0.890 RESID 41 (K): ----- 0.130 -0.085 -0.793 -1.035 ----- RESID 42 (A): ----- -0.335 -0.121 0.498 0.366 ----- RESID 43 (H): ----- -0.014 -2.028 -1.816 -2.613 0.110 RESID 44 (A): ----- -0.097 -0.026 -0.658 -0.049 0.213 RESID 45 (N): -1.638 -0.505 -0.634 1.824 -1.631 -0.828 RESID 46 (D): -0.235 -0.187 -0.104 1.601 0.097 -0.133 RESID 47 (L): 2.075 0.545 -1.162 -0.249 0.939 -0.367 RESID 48 (I): ----- 0.532 0.636 0.092 2.498 ----- RESID 49 (G): -8.082 ----- -2.350 2.117 ----- -0.639 RESID 50 (F): -1.525 0.357 -0.181 -0.824 0.502 0.189 RESID 51 (K): -1.289 0.144 1.640 -0.613 0.616 -0.051 RESID 52 (C): ----- -0.096 ----- -4.590 11.106 ----- RESID 53 (P): ----- -0.041 0.479 -0.414 -1.249 ----- RESID 54 (S): ----- -0.121 -0.703 1.322 0.062 ----- RESID 55 (N): -1.742 -0.094 -0.315 0.259 -1.782 0.243 RESID 56 (Y): 0.868 0.085 0.989 -0.323 -2.433 -0.082 RESID 57 (S): 1.750 0.117 -0.148 1.231 0.596 0.982 RESID 58 (V): 5.693 0.435 -0.150 1.086 0.607 -0.246 RESID 59 (E): ----- -0.344 ----- -0.014 -0.452 ----- RESID 60 (P): ----- 0.078 0.275 -0.284 1.386 ----- RESID 61 (H): ----- -0.226 -0.327 0.434 -2.501 ----- RESID 62 (D): ----- 0.422 ----- -1.951 -0.994 ----- RESID 63 (C): 2.358 -0.420 -3.495 -0.841 13.228 -1.773 RESID 64 (F): -1.463 -0.223 0.252 0.225 3.189 0.076 RESID 65 (V): -0.210 0.260 1.157 0.475 -0.646 1.381 RESID 66 (S): 2.896 0.636 1.600 -0.647 2.077 0.054 RESID 67 (A): -11.387 -0.120 0.873 0.462 3.333 1.711 RESID 68 (F): -0.748 -0.144 -0.001 0.620 -0.344 -0.014 RESID 69 (N): -3.284 -0.093 -0.630 -1.452 0.131 -0.431 RESID 70 (L): -2.785 -0.116 0.149 -0.093 -0.164 -0.371 RESID 71 (S): 0.885 0.113 -0.722 0.420 0.505 0.147 RESID 72 (G): 1.756 ----- 0.111 0.161 ----- 0.618 RESID 73 (K): 0.787 0.051 0.287 0.097 0.235 -0.127 RESID 74 (N): ----- -0.470 -0.200 1.345 0.645 ----- RESID 75 (E): -1.885 0.099 -0.183 0.277 -0.564 0.781 RESID 76 (N): -0.657 -0.236 -0.330 0.220 0.267 -0.089 RESID 77 (L): 3.174 -0.477 0.763 2.123 -0.126 0.390 RESID 78 (E): ----- -0.166 -0.593 0.596 0.853 ----- RESID 79 (N): -2.051 0.128 -0.936 -1.005 1.191 -0.215 RESID 80 (K): -0.705 0.095 -0.678 0.858 1.174 0.077 RESID 81 (L): ----- -0.283 -0.411 0.842 -1.166 ----- RESID 82 (K): ----- -0.048 0.096 -0.047 -0.732 ----- RESID 83 (L): -4.501 0.077 -0.406 0.455 -0.455 -0.412 RESID 84 (T): -3.869 0.190 -1.223 -0.920 0.014 -0.068 RESID 85 (N): -0.152 -0.243 -0.811 0.355 1.630 0.110 RESID 86 (I): ----- 0.092 1.223 1.193 -0.141 ----- RESID 87 (I): 2.585 -0.271 0.081 0.144 2.317 0.817 RESID 88 (M): ----- -0.590 -0.858 -1.514 -1.516 ----- RESID 89 (D): ----- -0.248 1.033 -0.381 -2.053 ----- RESID 90 (H): ----- 0.127 -0.524 -0.699 -1.534 ----- RESID 91 (Y): ----- 0.219 1.883 -0.249 -1.027 ----- RESID 92 (N): -0.981 0.259 -0.074 -0.414 0.679 -0.267 RESID 93 (N): 10.844 0.439 -0.464 -1.664 1.261 -0.055 RESID 94 (T): -2.493 -0.079 -1.012 1.442 -0.069 0.368 RESID 95 (F): 1.365 -0.132 0.020 0.067 0.431 0.281 RESID 96 (Y): -4.727 0.627 0.886 -0.254 1.524 0.482 RESID 97 (S): -5.015 -0.518 -2.748 2.217 0.330 -0.296 RESID 98 (R): ----- 0.563 0.443 -0.728 0.848 ----- RESID 99 (L): ----- -0.412 ----- 1.527 -1.248 ----- RESID 100 (P): ----- 0.271 -0.574 -0.838 0.167 ----- RESID 101 (S): ----- -0.232 -0.723 0.473 -0.134 ----- RESID 102 (L): -0.458 -0.063 -0.001 -0.264 -0.173 -0.254 RESID 103 (I): ----- -0.039 -0.408 -1.524 0.291 ----- RESID 104 (S): -0.341 0.050 -1.182 -0.065 0.595 0.084 RESID 105 (D): -3.615 -0.139 -0.890 -0.552 0.538 0.036 RESID 106 (N): -1.994 -0.192 -1.011 0.982 0.592 -0.123 RESID 107 (W): -0.991 0.116 0.607 -0.023 2.138 0.186 RESID 108 (K): ----- 0.868 0.505 0.882 -0.112 ----- RESID 109 (F): ----- 0.189 0.400 -0.126 -0.358 ----- RESID 110 (F): 0.610 0.782 0.262 0.806 2.471 1.499 RESID 111 (C): -1.410 0.183 -1.191 -3.714 16.985 0.497 RESID 112 (V): ----- 0.047 0.634 0.133 0.202 1.171 RESID 113 (C): ----- 0.142 -0.166 -4.497 14.714 ----- RESID 114 (S): -0.147 0.051 -0.471 -1.002 1.127 -0.024 RESID 115 (K): ----- -0.330 0.182 0.401 -1.968 0.285 RESID 116 (D): ----- -0.331 -0.713 0.994 -0.544 ----- RESID 117 (N): -2.092 0.245 0.704 -0.139 0.132 0.149 RESID 118 (E): -0.831 0.295 2.168 -1.157 -2.276 -0.386 RESID 119 (K): ----- -0.087 0.749 0.903 -0.199 ----- RESID 120 (K): ----- -0.231 -1.568 1.293 -0.686 ----- RESID 121 (L): ----- 0.240 -0.214 -0.980 -3.672 ----- RESID 122 (V): ----- -0.262 -0.413 0.832 -0.302 ----- RESID 123 (F): ----- 0.040 -0.050 0.689 -0.438 ----- RESID 124 (T): -1.782 0.123 -1.330 0.304 -0.326 0.523 RESID 125 (V): 4.947 -0.474 0.989 1.203 -2.196 0.371 RESID 126 (E): ----- 0.099 -0.685 0.085 -1.002 0.357 DATA CS_STAT_INFO N RMS: 3.320 ppm Count: 76 Average Difference: 0.553 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 129 Average Difference: -0.001 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 121 Average Difference: 0.143 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 125 Average Difference: -0.008 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 4.053 ppm Count: 121 Average Difference: -0.834 +/- 3.982 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 83 Average Difference: -0.073 +/- 0.547 ppm