For BMRB entry 25716: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.803 -0.099 RESID 2 (D): C 173.822 173.822 177.533 -3.711 RESID 2 (D): CA 54.130 54.130 54.394 -0.264 RESID 2 (D): CB 41.601 41.601 42.476 -0.875 RESID 3 (G): N 109.376 109.376 110.689 -1.313 RESID 3 (G): C 172.786 172.786 175.033 -2.247 RESID 3 (G): CA 46.704 46.704 46.838 -0.134 RESID 3 (G): H 8.712 8.712 8.761 -0.049 RESID 4 (E): N 120.623 120.623 123.359 -2.736 RESID 4 (E): HA 4.207 4.207 3.922 0.285 RESID 4 (E): C 175.198 175.198 178.255 -3.057 RESID 4 (E): CA 58.159 58.159 58.785 -0.626 RESID 4 (E): CB 29.793 29.793 29.344 0.449 RESID 4 (E): H 8.280 8.280 8.108 0.172 RESID 5 (E): N 121.684 121.684 120.487 1.197 RESID 5 (E): HA 4.173 4.173 4.126 0.047 RESID 5 (E): C 175.720 175.720 178.961 -3.241 RESID 5 (E): CA 58.648 58.648 58.783 -0.135 RESID 5 (E): CB 29.819 29.819 29.246 0.573 RESID 5 (E): H 8.254 8.254 7.802 0.452 RESID 6 (V): N 120.195 120.195 120.307 -0.112 RESID 6 (V): HA 3.594 3.594 3.646 -0.052 RESID 6 (V): C 174.638 174.638 178.342 -3.704 RESID 6 (V): CA 66.621 66.621 66.867 -0.246 RESID 6 (V): CB 32.041 32.041 31.538 0.503 RESID 6 (V): H 8.137 8.137 8.149 -0.012 RESID 7 (K): N 118.688 118.688 119.380 -0.692 RESID 7 (K): HA 3.776 3.776 3.935 -0.159 RESID 7 (K): C 175.192 175.192 179.042 -3.850 RESID 7 (K): CA 60.903 60.903 60.208 0.695 RESID 7 (K): CB 32.251 32.251 32.222 0.029 RESID 7 (K): H 8.099 8.099 8.037 0.062 RESID 8 (E): N 117.138 117.138 119.005 -1.867 RESID 8 (E): HA 4.188 4.188 4.106 0.082 RESID 8 (E): C 176.405 176.405 178.992 -2.587 RESID 8 (E): CA 58.635 58.635 58.973 -0.338 RESID 8 (E): CB 29.149 29.149 29.228 -0.079 RESID 8 (E): H 7.875 7.875 8.083 -0.208 RESID 9 (K): N 119.639 119.639 119.758 -0.119 RESID 9 (K): HA 4.072 4.072 4.137 -0.065 RESID 9 (K): C 177.376 177.376 179.249 -1.873 RESID 9 (K): CA 59.994 59.994 59.833 0.161 RESID 9 (K): CB 32.471 32.471 32.604 -0.133 RESID 9 (K): H 8.102 8.102 7.542 0.560 RESID 10 (I): N 119.456 119.456 119.031 0.425 RESID 10 (I): HA 3.713 3.713 3.681 0.032 RESID 10 (I): C 174.153 174.153 177.913 -3.760 RESID 10 (I): CA 65.549 65.549 64.898 0.651 RESID 10 (I): CB 37.522 37.522 37.970 -0.448 RESID 10 (I): H 8.210 8.210 7.924 0.286 RESID 11 (R): N 121.172 121.172 119.438 1.734 RESID 11 (R): HA 3.608 3.608 3.993 -0.385 RESID 11 (R): C 174.925 174.925 178.389 -3.464 RESID 11 (R): CA 60.617 60.617 59.055 1.562 RESID 11 (R): CB 30.480 30.480 29.432 1.048 RESID 11 (R): H 8.851 8.851 8.466 0.385 RESID 12 (R): N 116.578 116.578 119.360 -2.782 RESID 12 (R): HA 3.935 3.935 4.188 -0.253 RESID 12 (R): C 174.817 174.817 178.316 -3.499 RESID 12 (R): CA 59.162 59.162 58.137 1.025 RESID 12 (R): CB 29.476 29.476 29.692 -0.216 RESID 12 (R): H 8.126 8.126 7.635 0.491 RESID 13 (Y): N 119.994 119.994 121.504 -1.510 RESID 13 (Y): HA 4.047 4.047 4.147 -0.100 RESID 13 (Y): C 175.273 175.273 177.667 -2.394 RESID 13 (Y): CA 61.856 61.856 60.952 0.904 RESID 13 (Y): CB 38.459 38.459 37.771 0.688 RESID 13 (Y): H 7.758 7.758 7.653 0.105 RESID 14 (I): N 117.754 117.754 119.258 -1.504 RESID 14 (I): HA 3.239 3.239 3.403 -0.164 RESID 14 (I): C 175.425 175.425 177.270 -1.845 RESID 14 (I): CA 65.826 65.826 65.451 0.375 RESID 14 (I): CB 37.782 37.782 37.511 0.272 RESID 14 (I): H 8.464 8.464 7.878 0.586 RESID 15 (M): N 116.173 116.173 117.626 -1.453 RESID 15 (M): HA 3.939 3.939 4.105 -0.166 RESID 15 (M): C 174.676 174.676 178.114 -3.438 RESID 15 (M): CA 59.276 59.276 59.003 0.273 RESID 15 (M): CB 32.885 32.885 32.426 0.459 RESID 15 (M): H 8.265 8.265 7.297 0.968 RESID 16 (E): N 116.398 116.398 117.729 -1.331 RESID 16 (E): HA 3.980 3.980 4.024 -0.044 RESID 16 (E): C 175.158 175.158 178.586 -3.428 RESID 16 (E): CA 58.767 58.767 58.560 0.207 RESID 16 (E): CB 30.078 30.078 29.648 0.430 RESID 16 (E): H 8.619 8.619 7.767 0.852 RESID 17 (D): N 116.973 116.973 118.495 -1.522 RESID 17 (D): HA 4.591 4.591 4.508 0.083 RESID 17 (D): C 174.240 174.240 178.349 -4.109 RESID 17 (D): CA 55.438 55.438 55.688 -0.250 RESID 17 (D): CB 42.657 42.657 41.090 1.567 RESID 17 (D): H 8.119 8.119 7.701 0.418 RESID 18 (L): N 115.667 115.667 119.616 -3.949 RESID 18 (L): HA 4.488 4.488 3.944 0.544 RESID 18 (L): C 175.062 175.062 178.615 -3.553 RESID 18 (L): CA 56.075 56.075 57.120 -1.045 RESID 18 (L): CB 41.096 41.096 42.040 -0.944 RESID 18 (L): H 7.162 7.162 7.109 0.053 RESID 19 (I): N 120.763 120.763 116.143 4.620 RESID 19 (I): HA 3.979 3.979 3.945 0.034 RESID 19 (I): C 174.557 174.557 177.202 -2.645 RESID 19 (I): CA 63.809 63.809 62.928 0.881 RESID 19 (I): CB 38.044 38.044 38.638 -0.594 RESID 19 (I): H 8.017 8.017 8.107 -0.090 RESID 20 (G): N 108.619 108.619 106.280 2.339 RESID 20 (G): CA 44.560 44.560 45.044 -0.484 RESID 20 (G): H 8.126 8.126 8.263 -0.137 RESID 21 (P): HA 4.385 4.385 4.623 -0.238 RESID 21 (P): C 174.855 174.855 177.735 -2.880 RESID 21 (P): CA 64.406 64.406 63.563 0.843 RESID 21 (P): CB 32.027 32.027 31.887 0.140 RESID 22 (S): N 114.165 114.165 117.168 -3.003 RESID 22 (S): HA 4.394 4.394 4.410 -0.016 RESID 22 (S): C 171.708 171.708 173.384 -1.676 RESID 22 (S): CA 58.871 58.871 57.463 1.408 RESID 22 (S): CB 63.473 63.473 60.920 2.553 RESID 22 (S): H 8.279 8.279 8.298 -0.019 RESID 23 (A): N 125.151 125.151 123.255 1.896 RESID 23 (A): HA 4.250 4.250 4.534 -0.284 RESID 23 (A): C 174.903 174.903 175.721 -0.818 RESID 23 (A): CA 52.851 52.851 51.905 0.946 RESID 23 (A): CB 19.376 19.376 20.012 -0.636 RESID 23 (A): H 8.040 8.040 7.611 0.429 RESID 24 (K): N 120.823 120.823 120.530 0.293 RESID 24 (K): HA 4.346 4.346 4.233 0.113 RESID 24 (K): C 174.522 174.522 178.498 -3.976 RESID 24 (K): CA 55.938 55.938 55.710 0.228 RESID 24 (K): CB 33.187 33.187 33.439 -0.252 RESID 24 (K): H 8.306 8.306 7.914 0.392 RESID 25 (E): N 121.186 121.186 119.595 1.591 RESID 25 (E): HA 4.114 4.114 4.078 0.036 RESID 25 (E): C 173.808 173.808 176.432 -2.624 RESID 25 (E): CA 58.023 58.023 59.121 -1.098 RESID 25 (E): CB 29.769 29.769 29.541 0.228 RESID 25 (E): H 8.569 8.569 8.967 -0.398 RESID 26 (D): N 117.111 117.111 117.400 -0.289 RESID 26 (D): HA 4.569 4.569 4.882 -0.313 RESID 26 (D): C 173.265 173.265 175.679 -2.414 RESID 26 (D): CA 54.061 54.061 53.835 0.226 RESID 26 (D): CB 40.742 40.742 41.206 -0.464 RESID 26 (D): H 8.139 8.139 8.160 -0.021 RESID 27 (E): N 118.932 118.932 120.123 -1.191 RESID 27 (E): HA 4.239 4.239 4.380 -0.141 RESID 27 (E): C 172.838 172.838 176.788 -3.950 RESID 27 (E): CA 56.645 56.645 58.390 -1.745 RESID 27 (E): CB 30.703 30.703 30.679 0.024 RESID 27 (E): H 7.859 7.859 8.130 -0.271 RESID 28 (L): N 121.726 121.726 120.250 1.476 RESID 28 (L): HA 4.570 4.570 4.169 0.401 RESID 28 (L): C 172.438 172.438 175.752 -3.314 RESID 28 (L): CA 54.503 54.503 53.937 0.566 RESID 28 (L): CB 43.342 43.342 40.306 3.036 RESID 28 (L): H 7.671 7.671 7.970 -0.299 RESID 29 (D): N 126.685 126.685 125.437 1.248 RESID 29 (D): HA 4.822 4.822 4.747 0.075 RESID 29 (D): C 173.732 173.732 176.817 -3.085 RESID 29 (D): CA 52.855 52.855 53.002 -0.147 RESID 29 (D): CB 43.124 43.124 43.969 -0.845 RESID 29 (D): H 8.950 8.950 8.139 0.811 RESID 30 (D): N 120.317 120.317 120.516 -0.199 RESID 30 (D): HA 4.247 4.247 4.370 -0.123 RESID 30 (D): C 172.143 172.143 176.882 -4.739 RESID 30 (D): CA 57.352 57.352 56.876 0.476 RESID 30 (D): CB 40.160 40.160 41.196 -1.036 RESID 30 (D): H 8.500 8.500 8.802 -0.302 RESID 31 (Q): N 111.109 111.109 114.384 -3.275 RESID 31 (Q): HA 4.590 4.590 4.801 -0.211 RESID 31 (Q): C 174.343 174.343 175.185 -0.842 RESID 31 (Q): CA 54.437 54.437 54.489 -0.052 RESID 31 (Q): CB 30.038 30.038 30.050 -0.012 RESID 31 (Q): H 8.234 8.234 7.772 0.462 RESID 32 (T): N 123.333 123.333 120.071 3.262 RESID 32 (T): HA 3.856 3.856 4.094 -0.238 RESID 32 (T): CA 62.805 62.805 63.094 -0.289 RESID 32 (T): CB 69.907 69.907 69.021 0.886 RESID 32 (T): H 7.663 7.663 7.176 0.487 RESID 33 (P): HA 4.823 4.823 4.644 0.179 RESID 33 (P): C 172.190 172.190 177.178 -4.988 RESID 33 (P): CA 61.670 61.670 62.791 -1.121 RESID 33 (P): CB 29.880 29.880 31.488 -1.608 RESID 34 (L): N 126.562 126.562 124.020 2.542 RESID 34 (L): HA 3.820 3.820 3.749 0.071 RESID 34 (L): C 176.590 176.590 178.346 -1.756 RESID 34 (L): CA 57.808 57.808 58.109 -0.302 RESID 34 (L): CB 42.569 42.569 41.516 1.053 RESID 34 (L): H 7.988 7.988 8.200 -0.212 RESID 35 (L): N 117.687 117.687 117.141 0.546 RESID 35 (L): HA 4.539 4.539 4.138 0.401 RESID 35 (L): C 178.411 178.411 179.396 -0.985 RESID 35 (L): CA 56.531 56.531 57.290 -0.759 RESID 35 (L): CB 41.338 41.338 41.767 -0.429 RESID 35 (L): H 8.184 8.184 7.376 0.808 RESID 36 (E): N 121.488 121.488 118.270 3.218 RESID 36 (E): HA 4.118 4.118 4.195 -0.077 RESID 36 (E): C 175.984 175.984 178.229 -2.245 RESID 36 (E): CA 59.264 59.264 58.668 0.596 RESID 36 (E): CB 29.608 29.608 28.828 0.780 RESID 36 (E): H 7.857 7.857 8.041 -0.184 RESID 37 (W): N 115.319 115.319 118.972 -3.653 RESID 37 (W): HA 4.950 4.950 4.586 0.364 RESID 37 (W): C 174.270 174.270 177.523 -3.253 RESID 37 (W): CA 56.075 56.075 58.380 -2.305 RESID 37 (W): CB 29.050 29.050 29.309 -0.259 RESID 37 (W): H 8.180 8.180 8.168 0.012 RESID 38 (G): N 106.793 106.793 107.241 -0.448 RESID 38 (G): C 171.784 171.784 175.685 -3.901 RESID 38 (G): CA 46.275 46.275 46.170 0.105 RESID 38 (G): H 7.704 7.704 7.690 0.014 RESID 39 (I): N 120.597 120.597 114.508 6.089 RESID 39 (I): HA 3.753 3.753 4.108 -0.355 RESID 39 (I): C 174.148 174.148 175.358 -1.210 RESID 39 (I): CA 63.934 63.934 62.840 1.094 RESID 39 (I): CB 38.673 38.673 38.387 0.286 RESID 39 (I): H 7.697 7.697 7.550 0.147 RESID 40 (L): N 115.102 115.102 122.055 -6.953 RESID 40 (L): HA 4.934 4.934 4.480 0.454 RESID 40 (L): C 172.286 172.286 175.336 -3.050 RESID 40 (L): CA 52.249 52.249 53.962 -1.713 RESID 40 (L): CB 43.454 43.454 41.685 1.769 RESID 40 (L): H 7.307 7.307 7.503 -0.196 RESID 41 (N): N 117.306 117.306 121.883 -4.577 RESID 41 (N): HA 4.589 4.589 4.736 -0.147 RESID 41 (N): C 171.807 171.807 175.696 -3.889 RESID 41 (N): CA 52.017 52.017 52.406 -0.389 RESID 41 (N): CB 39.872 39.872 41.932 -2.060 RESID 41 (N): H 8.466 8.466 8.091 0.375 RESID 42 (S): N 113.236 113.236 117.168 -3.932 RESID 42 (S): HA 4.116 4.116 4.174 -0.058 RESID 42 (S): C 171.631 171.631 176.739 -5.108 RESID 42 (S): CA 60.951 60.951 61.489 -0.538 RESID 42 (S): CB 65.868 65.868 62.952 2.916 RESID 42 (S): H 9.138 9.138 8.751 0.387 RESID 43 (M): N 118.797 118.797 118.643 0.154 RESID 43 (M): HA 4.467 4.467 4.263 0.204 RESID 43 (M): CA 57.429 57.429 57.748 -0.319 RESID 43 (M): CB 32.494 32.494 32.109 0.385 RESID 43 (M): H 8.292 8.292 8.142 0.150 RESID 44 (N): N 117.701 117.701 116.980 0.721 RESID 44 (N): HA 4.686 4.686 4.649 0.037 RESID 44 (N): C 175.889 175.889 177.359 -1.470 RESID 44 (N): CA 53.826 53.826 55.048 -1.222 RESID 44 (N): CB 38.484 38.484 39.427 -0.943 RESID 44 (N): H 8.299 8.299 7.952 0.347 RESID 45 (I): N 122.124 122.124 121.842 0.282 RESID 45 (I): HA 3.783 3.783 3.835 -0.052 RESID 45 (I): C 174.370 174.370 177.116 -2.746 RESID 45 (I): CA 64.892 64.892 64.022 0.870 RESID 45 (I): CB 37.778 37.778 37.874 -0.096 RESID 45 (I): H 8.417 8.417 8.292 0.125 RESID 46 (V): N 120.176 120.176 115.702 4.474 RESID 46 (V): HA 3.714 3.714 3.748 -0.034 RESID 46 (V): C 175.129 175.129 177.396 -2.267 RESID 46 (V): CA 66.227 66.227 65.961 0.266 RESID 46 (V): CB 31.294 31.294 31.286 0.008 RESID 46 (V): H 7.394 7.394 7.698 -0.304 RESID 47 (K): N 118.640 118.640 119.630 -0.990 RESID 47 (K): HA 4.005 4.005 4.238 -0.233 RESID 47 (K): CA 60.033 60.033 59.234 0.799 RESID 47 (K): CB 32.093 32.093 32.156 -0.063 RESID 47 (K): H 7.221 7.221 7.826 -0.605 RESID 48 (L): N 119.812 119.812 120.938 -1.126 RESID 48 (L): HA 4.261 4.261 4.254 0.007 RESID 48 (L): C 175.105 175.105 178.403 -3.298 RESID 48 (L): CA 57.717 57.717 57.789 -0.072 RESID 48 (L): CB 41.683 41.683 42.063 -0.380 RESID 48 (L): H 7.812 7.812 7.486 0.326 RESID 49 (M): N 118.031 118.031 119.753 -1.722 RESID 49 (M): HA 3.919 3.919 4.169 -0.250 RESID 49 (M): C 176.673 176.673 178.427 -1.754 RESID 49 (M): CA 60.304 60.304 59.247 1.057 RESID 49 (M): CB 33.071 33.071 32.839 0.232 RESID 49 (M): H 8.583 8.583 8.257 0.326 RESID 50 (V): N 122.370 122.370 116.214 6.156 RESID 50 (V): HA 3.497 3.497 3.877 -0.380 RESID 50 (V): C 173.639 173.639 176.896 -3.257 RESID 50 (V): CA 67.182 67.182 65.298 1.884 RESID 50 (V): CB 31.551 31.551 30.975 0.576 RESID 50 (V): H 8.246 8.246 8.038 0.208 RESID 51 (Y): N 121.444 121.444 122.390 -0.946 RESID 51 (Y): HA 4.110 4.110 3.961 0.149 RESID 51 (Y): C 174.688 174.688 177.215 -2.527 RESID 51 (Y): CA 61.795 61.795 62.241 -0.446 RESID 51 (Y): CB 38.036 38.036 38.411 -0.375 RESID 51 (Y): H 7.774 7.774 7.376 0.398 RESID 52 (I): N 118.347 118.347 117.832 0.515 RESID 52 (I): HA 3.283 3.283 3.647 -0.364 RESID 52 (I): C 175.421 175.421 177.865 -2.444 RESID 52 (I): CA 65.477 65.477 64.520 0.957 RESID 52 (I): CB 38.703 38.703 37.280 1.423 RESID 52 (I): H 8.388 8.388 8.573 -0.185 RESID 53 (R): N 121.323 121.323 120.719 0.604 RESID 53 (R): HA 3.920 3.920 4.071 -0.151 RESID 53 (R): C 176.463 176.463 177.969 -1.506 RESID 53 (R): CA 59.458 59.458 59.546 -0.088 RESID 53 (R): CB 30.296 30.296 29.990 0.306 RESID 53 (R): H 7.831 7.831 7.543 0.288 RESID 54 (D): N 119.945 119.945 118.159 1.786 RESID 54 (D): HA 4.319 4.319 4.422 -0.103 RESID 54 (D): C 175.314 175.314 178.727 -3.413 RESID 54 (D): CA 57.126 57.126 57.343 -0.217 RESID 54 (D): CB 40.074 40.074 40.766 -0.692 RESID 54 (D): H 8.760 8.760 8.003 0.757 RESID 55 (E): N 117.530 117.530 118.939 -1.409 RESID 55 (E): HA 4.239 4.239 3.953 0.286 RESID 55 (E): C 175.224 175.224 177.555 -2.331 RESID 55 (E): CA 56.852 56.852 57.865 -1.013 RESID 55 (E): CB 29.329 29.329 29.463 -0.134 RESID 55 (E): H 8.701 8.701 8.118 0.583 RESID 56 (M): N 113.874 113.874 116.194 -2.320 RESID 56 (M): HA 4.566 4.566 4.426 0.140 RESID 56 (M): C 173.968 173.968 176.533 -2.565 RESID 56 (M): CA 55.539 55.539 54.596 0.943 RESID 56 (M): CB 34.094 34.094 33.734 0.360 RESID 56 (M): H 7.464 7.464 7.445 0.019 RESID 57 (G): N 107.900 107.900 106.878 1.022 RESID 57 (G): C 171.496 171.496 174.020 -2.524 RESID 57 (G): CA 46.561 46.561 45.252 1.310 RESID 57 (G): H 7.291 7.291 7.705 -0.414 RESID 58 (V): N 117.126 117.126 120.158 -3.032 RESID 58 (V): HA 4.283 4.283 4.189 0.094 RESID 58 (V): C 171.116 171.116 175.359 -4.243 RESID 58 (V): CA 60.487 60.487 60.616 -0.129 RESID 58 (V): CB 34.837 34.837 33.097 1.740 RESID 58 (V): H 6.970 6.970 7.683 -0.713 RESID 59 (S): N 122.188 122.188 124.146 -1.958 RESID 59 (S): HA 4.432 4.432 4.534 -0.102 RESID 59 (S): C 170.766 170.766 174.000 -3.234 RESID 59 (S): CA 56.563 56.563 58.321 -1.758 RESID 59 (S): CB 63.106 63.106 62.877 0.229 RESID 59 (S): H 8.609 8.609 8.266 0.343 RESID 60 (I): N 128.230 128.230 127.941 0.289 RESID 60 (I): HA 4.033 4.033 4.199 -0.166 RESID 60 (I): CA 58.127 58.127 58.530 -0.403 RESID 60 (I): CB 38.217 38.217 37.706 0.511 RESID 60 (I): H 8.257 8.257 8.019 0.238 RESID 61 (P): HA 4.501 4.501 4.676 -0.175 RESID 61 (P): CA 62.352 62.352 62.508 -0.156 RESID 61 (P): CB 32.469 32.469 32.838 -0.369 RESID 62 (S): HA 4.058 4.058 4.184 -0.126 RESID 62 (S): C 173.269 173.269 176.565 -3.296 RESID 62 (S): CA 61.511 61.511 61.276 0.235 RESID 62 (S): CB 62.646 62.646 62.828 -0.182 RESID 63 (T): N 110.178 110.178 115.840 -5.662 RESID 63 (T): HA 4.066 4.066 4.143 -0.077 RESID 63 (T): C 172.917 172.917 174.962 -2.045 RESID 63 (T): CA 63.007 63.007 63.874 -0.867 RESID 63 (T): CB 69.323 69.323 68.529 0.794 RESID 63 (T): H 7.307 7.307 8.259 -0.952 RESID 64 (H): N 121.862 121.862 118.007 3.855 RESID 64 (H): HA 4.495 4.495 4.569 -0.074 RESID 64 (H): C 171.495 171.495 175.596 -4.101 RESID 64 (H): CA 56.203 56.203 57.633 -1.430 RESID 64 (H): CB 29.814 29.814 30.544 -0.730 RESID 64 (H): H 8.132 8.132 7.732 0.400 RESID 65 (I): N 118.536 118.536 122.085 -3.549 RESID 65 (I): HA 4.165 4.165 4.282 -0.117 RESID 65 (I): C 172.049 172.049 175.312 -3.263 RESID 65 (I): CA 60.576 60.576 61.683 -1.107 RESID 65 (I): CB 35.561 35.561 36.178 -0.617 RESID 65 (I): H 7.223 7.223 7.503 -0.280 RESID 66 (T): N 114.529 114.529 121.780 -7.251 RESID 66 (T): HA 4.635 4.635 4.686 -0.051 RESID 66 (T): C 172.176 172.176 175.807 -3.631 RESID 66 (T): CA 59.827 59.827 59.556 0.271 RESID 66 (T): CB 70.679 70.679 71.555 -0.876 RESID 66 (T): H 7.943 7.943 7.971 -0.028 RESID 67 (G): N 109.454 109.454 110.017 -0.563 RESID 67 (G): C 172.080 172.080 175.920 -3.840 RESID 67 (G): CA 47.245 47.245 46.868 0.377 RESID 67 (G): H 8.736 8.736 8.785 -0.049 RESID 68 (K): N 118.551 118.551 121.273 -2.722 RESID 68 (K): HA 3.851 3.851 3.864 -0.013 RESID 68 (K): C 174.455 174.455 178.384 -3.929 RESID 68 (K): CA 58.697 58.697 58.708 -0.011 RESID 68 (K): CB 32.350 32.350 32.021 0.329 RESID 68 (K): H 7.968 7.968 7.938 0.030 RESID 69 (Y): N 115.203 115.203 114.107 1.096 RESID 69 (Y): HA 4.213 4.213 4.412 -0.199 RESID 69 (Y): C 171.772 171.772 176.547 -4.775 RESID 69 (Y): CA 59.212 59.212 58.246 0.966 RESID 69 (Y): CB 38.555 38.555 38.830 -0.275 RESID 69 (Y): H 6.826 6.826 7.253 -0.427 RESID 70 (F): N 112.140 112.140 115.364 -3.224 RESID 70 (F): HA 4.629 4.629 4.645 -0.016 RESID 70 (F): C 171.998 171.998 176.385 -4.387 RESID 70 (F): CA 57.245 57.245 58.428 -1.183 RESID 70 (F): CB 40.329 40.329 39.218 1.111 RESID 70 (F): H 7.327 7.327 7.479 -0.152 RESID 71 (K): N 113.603 113.603 121.117 -7.514 RESID 71 (K): HA 3.875 3.875 4.103 -0.228 RESID 71 (K): C 172.963 172.963 175.233 -2.270 RESID 71 (K): CA 59.667 59.667 58.710 0.957 RESID 71 (K): CB 33.074 33.074 33.120 -0.046 RESID 71 (K): H 6.925 6.925 7.782 -0.857 RESID 72 (D): N 110.434 110.434 112.878 -2.444 RESID 72 (D): HA 4.441 4.441 4.870 -0.429 RESID 72 (D): C 172.750 172.750 176.197 -3.447 RESID 72 (D): CA 52.378 52.378 52.258 0.120 RESID 72 (D): CB 42.426 42.426 44.042 -1.616 RESID 72 (D): H 7.363 7.363 7.417 -0.054 RESID 73 (L): N 120.273 120.273 119.723 0.550 RESID 73 (L): HA 3.920 3.920 4.109 -0.189 RESID 73 (L): C 176.648 176.648 177.924 -1.276 RESID 73 (L): CA 58.120 58.120 57.135 0.985 RESID 73 (L): CB 42.574 42.574 42.496 0.078 RESID 73 (L): H 9.983 9.983 8.744 1.239 RESID 74 (N): N 119.506 119.506 118.588 0.918 RESID 74 (N): HA 4.405 4.405 4.440 -0.035 RESID 74 (N): C 174.659 174.659 177.307 -2.648 RESID 74 (N): CA 56.287 56.287 56.558 -0.271 RESID 74 (N): CB 37.579 37.579 38.202 -0.623 RESID 74 (N): H 7.893 7.893 8.198 -0.305 RESID 75 (A): N 125.068 125.068 123.476 1.592 RESID 75 (A): HA 4.097 4.097 4.194 -0.097 RESID 75 (A): C 177.809 177.809 180.016 -2.207 RESID 75 (A): CA 55.365 55.365 54.759 0.606 RESID 75 (A): CB 18.572 18.572 18.243 0.329 RESID 75 (A): H 8.951 8.951 7.804 1.147 RESID 76 (I): N 119.561 119.561 118.904 0.657 RESID 76 (I): HA 3.615 3.615 3.705 -0.090 RESID 76 (I): C 175.344 175.344 178.132 -2.788 RESID 76 (I): CA 65.272 65.272 64.025 1.247 RESID 76 (I): CB 39.056 39.056 36.945 2.111 RESID 76 (I): H 8.386 8.386 7.972 0.414 RESID 77 (S): N 114.090 114.090 115.494 -1.404 RESID 77 (S): HA 3.878 3.878 4.150 -0.272 RESID 77 (S): C 173.592 173.592 176.748 -3.156 RESID 77 (S): CA 62.733 62.733 61.840 0.893 RESID 77 (S): CB 62.864 62.864 63.273 -0.409 RESID 77 (S): H 8.250 8.250 7.894 0.356 RESID 78 (R): N 121.670 121.670 120.288 1.382 RESID 78 (R): HA 4.129 4.129 4.068 0.061 RESID 78 (R): C 176.111 176.111 178.446 -2.335 RESID 78 (R): CA 59.328 59.328 59.260 0.068 RESID 78 (R): CB 29.814 29.814 29.488 0.325 RESID 78 (R): H 8.086 8.086 8.288 -0.202 RESID 79 (T): N 118.928 118.928 113.880 5.048 RESID 79 (T): HA 4.525 4.525 4.124 0.401 RESID 79 (T): C 173.364 173.364 175.898 -2.534 RESID 79 (T): CA 68.289 68.289 64.553 3.736 RESID 79 (T): CB 67.268 67.268 68.499 -1.231 RESID 79 (T): H 8.351 8.351 7.392 0.959 RESID 80 (V): N 120.643 120.643 122.195 -1.552 RESID 80 (V): HA 3.339 3.339 3.541 -0.202 RESID 80 (V): C 174.438 174.438 178.014 -3.576 RESID 80 (V): CA 67.603 67.603 66.525 1.078 RESID 80 (V): CB 31.532 31.532 31.174 0.358 RESID 80 (V): H 8.242 8.242 7.605 0.637 RESID 81 (E): N 118.067 118.067 117.465 0.602 RESID 81 (E): HA 3.943 3.943 3.983 -0.040 RESID 81 (E): C 176.961 176.961 179.152 -2.191 RESID 81 (E): CA 59.974 59.974 58.824 1.150 RESID 81 (E): CB 29.817 29.817 28.692 1.125 RESID 81 (E): H 8.296 8.296 8.019 0.277 RESID 82 (Q): N 119.947 119.947 120.608 -0.661 RESID 82 (Q): HA 4.110 4.110 4.112 -0.002 RESID 82 (Q): C 176.023 176.023 178.152 -2.129 RESID 82 (Q): CA 58.991 58.991 58.383 0.608 RESID 82 (Q): CB 28.136 28.136 28.101 0.035 RESID 82 (Q): H 8.444 8.444 7.427 1.017 RESID 83 (L): N 119.916 119.916 119.441 0.475 RESID 83 (L): HA 4.075 4.075 3.940 0.135 RESID 83 (L): C 177.753 177.753 178.511 -0.758 RESID 83 (L): CA 57.453 57.453 57.181 0.272 RESID 83 (L): CB 41.673 41.673 41.423 0.250 RESID 83 (L): H 8.149 8.149 8.305 -0.156 RESID 84 (K): N 121.059 121.059 119.727 1.332 RESID 84 (K): HA 3.951 3.951 3.931 0.020 RESID 84 (K): C 176.055 176.055 178.822 -2.767 RESID 84 (K): CA 59.328 59.328 59.436 -0.108 RESID 84 (K): CB 32.291 32.291 32.196 0.096 RESID 84 (K): H 8.373 8.373 8.003 0.370 RESID 85 (A): N 122.134 122.134 122.344 -0.210 RESID 85 (A): HA 4.188 4.188 3.983 0.205 RESID 85 (A): C 177.240 177.240 179.530 -2.290 RESID 85 (A): CA 54.423 54.423 55.127 -0.704 RESID 85 (A): CB 18.193 18.193 18.251 -0.058 RESID 85 (A): H 7.854 7.854 7.529 0.325 RESID 86 (E): N 117.813 117.813 118.139 -0.326 RESID 86 (E): HA 4.115 4.115 3.990 0.125 RESID 86 (E): C 175.547 175.547 179.363 -3.816 RESID 86 (E): CA 58.199 58.199 58.937 -0.738 RESID 86 (E): CB 29.841 29.841 29.131 0.709 RESID 86 (E): H 8.059 8.059 8.144 -0.085 RESID 87 (S): N 114.771 114.771 115.054 -0.283 RESID 87 (S): HA 4.362 4.362 4.293 0.069 RESID 87 (S): C 172.405 172.405 175.881 -3.476 RESID 87 (S): CA 59.806 59.806 60.754 -0.948 RESID 87 (S): CB 63.528 63.528 62.737 0.791 RESID 87 (S): H 7.908 7.908 8.081 -0.173 RESID 88 (A): N 124.277 124.277 123.443 0.834 RESID 88 (A): HA 4.284 4.284 4.161 0.123 RESID 88 (A): C 175.489 175.489 178.741 -3.252 RESID 88 (A): CA 53.087 53.087 54.459 -1.372 RESID 88 (A): CB 18.792 18.792 19.026 -0.234 RESID 88 (A): H 7.812 7.812 7.567 0.245 RESID 89 (L): N 119.411 119.411 118.512 0.899 RESID 89 (L): HA 4.219 4.219 4.314 -0.095 RESID 89 (L): C 175.025 175.025 178.192 -3.167 RESID 89 (L): CA 55.608 55.608 55.874 -0.266 RESID 89 (L): CB 42.213 42.213 41.699 0.514 RESID 89 (L): H 7.769 7.769 7.880 -0.111 N HA C CA CB H RESID 3 (G): -1.313 ----- -2.247 -0.134 ----- -0.049 RESID 4 (E): -2.736 0.285 -3.057 -0.626 0.449 0.172 RESID 5 (E): 1.197 0.047 -3.241 -0.135 0.573 0.452 RESID 6 (V): -0.112 -0.052 -3.704 -0.246 0.503 -0.012 RESID 7 (K): -0.692 -0.159 -3.850 0.695 0.029 0.062 RESID 8 (E): -1.867 0.082 -2.587 -0.338 -0.079 -0.208 RESID 9 (K): -0.119 -0.065 -1.873 0.161 -0.133 0.560 RESID 10 (I): 0.425 0.032 -3.760 0.651 -0.448 0.286 RESID 11 (R): 1.734 -0.385 -3.464 1.562 1.048 0.385 RESID 12 (R): -2.782 -0.253 -3.499 1.025 -0.216 0.491 RESID 13 (Y): -1.510 -0.100 -2.394 0.904 0.688 0.105 RESID 14 (I): -1.504 -0.164 -1.845 0.375 0.272 0.586 RESID 15 (M): -1.453 -0.166 -3.438 0.273 0.459 0.968 RESID 16 (E): -1.331 -0.044 -3.428 0.207 0.430 0.852 RESID 17 (D): -1.522 0.083 -4.109 -0.250 1.567 0.418 RESID 18 (L): -3.949 0.544 -3.553 -1.045 -0.944 0.053 RESID 19 (I): 4.620 0.034 -2.645 0.881 -0.594 -0.090 RESID 20 (G): 2.339 ----- ----- -0.484 ----- -0.137 RESID 21 (P): ----- -0.238 -2.880 0.843 0.140 ----- RESID 22 (S): -3.003 -0.016 -1.676 1.408 2.553 -0.019 RESID 23 (A): 1.896 -0.284 -0.818 0.946 -0.636 0.429 RESID 24 (K): 0.293 0.113 -3.976 0.228 -0.252 0.392 RESID 25 (E): 1.591 0.036 -2.624 -1.098 0.228 -0.398 RESID 26 (D): -0.289 -0.313 -2.414 0.226 -0.464 -0.021 RESID 27 (E): -1.191 -0.141 -3.950 -1.745 0.024 -0.271 RESID 28 (L): 1.476 0.401 -3.314 0.566 3.036 -0.299 RESID 29 (D): 1.248 0.075 -3.085 -0.147 -0.845 0.811 RESID 30 (D): -0.199 -0.123 -4.739 0.476 -1.036 -0.302 RESID 31 (Q): -3.275 -0.211 -0.842 -0.052 -0.012 0.462 RESID 32 (T): 3.262 -0.238 ----- -0.289 0.886 0.487 RESID 33 (P): ----- 0.179 -4.988 -1.121 -1.608 ----- RESID 34 (L): 2.542 0.071 -1.756 -0.302 1.053 -0.212 RESID 35 (L): 0.546 0.401 -0.985 -0.759 -0.429 0.808 RESID 36 (E): 3.218 -0.077 -2.245 0.596 0.780 -0.184 RESID 37 (W): -3.653 0.364 -3.253 -2.305 -0.259 0.012 RESID 38 (G): -0.448 ----- -3.901 0.105 ----- 0.014 RESID 39 (I): 6.089 -0.355 -1.210 1.094 0.286 0.147 RESID 40 (L): -6.953 0.454 -3.050 -1.713 1.769 -0.196 RESID 41 (N): -4.577 -0.147 -3.889 -0.389 -2.060 0.375 RESID 42 (S): -3.932 -0.058 -5.108 -0.538 2.916 0.387 RESID 43 (M): 0.154 0.204 ----- -0.319 0.385 0.150 RESID 44 (N): 0.721 0.037 -1.470 -1.222 -0.943 0.347 RESID 45 (I): 0.282 -0.052 -2.746 0.870 -0.096 0.125 RESID 46 (V): 4.474 -0.034 -2.267 0.266 0.008 -0.304 RESID 47 (K): -0.990 -0.233 ----- 0.799 -0.063 -0.605 RESID 48 (L): -1.126 0.007 -3.298 -0.072 -0.380 0.326 RESID 49 (M): -1.722 -0.250 -1.754 1.057 0.232 0.326 RESID 50 (V): 6.156 -0.380 -3.257 1.884 0.576 0.208 RESID 51 (Y): -0.946 0.149 -2.527 -0.446 -0.375 0.398 RESID 52 (I): 0.515 -0.364 -2.444 0.957 1.423 -0.185 RESID 53 (R): 0.604 -0.151 -1.506 -0.088 0.306 0.288 RESID 54 (D): 1.786 -0.103 -3.413 -0.217 -0.692 0.757 RESID 55 (E): -1.409 0.286 -2.331 -1.013 -0.134 0.583 RESID 56 (M): -2.320 0.140 -2.565 0.943 0.360 0.019 RESID 57 (G): 1.022 ----- -2.524 1.310 ----- -0.414 RESID 58 (V): -3.032 0.094 -4.243 -0.129 1.740 -0.713 RESID 59 (S): -1.958 -0.102 -3.234 -1.758 0.229 0.343 RESID 60 (I): 0.289 -0.166 ----- -0.403 0.511 0.238 RESID 61 (P): ----- -0.175 ----- -0.156 -0.369 ----- RESID 62 (S): ----- -0.126 -3.296 0.235 -0.182 ----- RESID 63 (T): -5.662 -0.077 -2.045 -0.867 0.794 -0.952 RESID 64 (H): 3.855 -0.074 -4.101 -1.430 -0.730 0.400 RESID 65 (I): -3.549 -0.117 -3.263 -1.107 -0.617 -0.280 RESID 66 (T): -7.251 -0.051 -3.631 0.271 -0.876 -0.028 RESID 67 (G): -0.563 ----- -3.840 0.377 ----- -0.049 RESID 68 (K): -2.722 -0.013 -3.929 -0.011 0.329 0.030 RESID 69 (Y): 1.096 -0.199 -4.775 0.966 -0.275 -0.427 RESID 70 (F): -3.224 -0.016 -4.387 -1.183 1.111 -0.152 RESID 71 (K): -7.514 -0.228 -2.270 0.957 -0.046 -0.857 RESID 72 (D): -2.444 -0.429 -3.447 0.120 -1.616 -0.054 RESID 73 (L): 0.550 -0.189 -1.276 0.985 0.078 1.239 RESID 74 (N): 0.918 -0.035 -2.648 -0.271 -0.623 -0.305 RESID 75 (A): 1.592 -0.097 -2.207 0.606 0.329 1.147 RESID 76 (I): 0.657 -0.090 -2.788 1.247 2.111 0.414 RESID 77 (S): -1.404 -0.272 -3.156 0.893 -0.409 0.356 RESID 78 (R): 1.382 0.061 -2.335 0.068 0.325 -0.202 RESID 79 (T): 5.048 0.401 -2.534 3.736 -1.231 0.959 RESID 80 (V): -1.552 -0.202 -3.576 1.078 0.358 0.637 RESID 81 (E): 0.602 -0.040 -2.191 1.150 1.125 0.277 RESID 82 (Q): -0.661 -0.002 -2.129 0.608 0.035 1.017 RESID 83 (L): 0.475 0.135 -0.758 0.272 0.250 -0.156 RESID 84 (K): 1.332 0.020 -2.767 -0.108 0.096 0.370 RESID 85 (A): -0.210 0.205 -2.290 -0.704 -0.058 0.325 RESID 86 (E): -0.326 0.125 -3.816 -0.738 0.709 -0.085 RESID 87 (S): -0.283 0.069 -3.476 -0.948 0.791 -0.173 RESID 88 (A): 0.834 0.123 -3.252 -1.372 -0.234 0.245 RESID 89 (L): 0.899 -0.095 -3.167 -0.266 0.514 -0.111 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 83 Average Difference: 0.380 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 93 Average Difference: 0.001 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 3.084 ppm Count: 82 Average Difference: 2.927 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 88 Average Difference: -0.069 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 0.926 ppm Count: 83 Average Difference: -0.164 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 83 Average Difference: -0.154 +/- 0.433 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 5.064 -0.360 RESID 2 (D): C 173.822 173.822 175.728 -1.906 RESID 2 (D): CA 54.130 54.130 52.431 1.699 RESID 2 (D): CB 41.601 41.601 43.637 -2.036 RESID 3 (G): N 109.376 109.376 106.044 3.332 RESID 3 (G): C 172.786 172.786 174.595 -1.809 RESID 3 (G): CA 46.704 46.704 46.377 0.327 RESID 3 (G): H 8.712 8.712 8.461 0.251 RESID 4 (E): N 120.623 120.623 121.547 -0.924 RESID 4 (E): HA 4.207 4.207 4.128 0.079 RESID 4 (E): C 175.198 175.198 178.774 -3.576 RESID 4 (E): CA 58.159 58.159 58.759 -0.600 RESID 4 (E): CB 29.793 29.793 29.072 0.721 RESID 4 (E): H 8.280 8.280 8.869 -0.589 RESID 5 (E): N 121.684 121.684 120.123 1.561 RESID 5 (E): HA 4.173 4.173 4.409 -0.236 RESID 5 (E): C 175.720 175.720 179.273 -3.553 RESID 5 (E): CA 58.648 58.648 59.641 -0.993 RESID 5 (E): CB 29.819 29.819 28.818 1.001 RESID 5 (E): H 8.254 8.254 8.720 -0.466 RESID 6 (V): N 120.195 120.195 119.145 1.050 RESID 6 (V): HA 3.594 3.594 3.635 -0.041 RESID 6 (V): C 174.638 174.638 178.277 -3.639 RESID 6 (V): CA 66.621 66.621 65.873 0.748 RESID 6 (V): CB 32.041 32.041 31.393 0.648 RESID 6 (V): H 8.137 8.137 8.024 0.113 RESID 7 (K): N 118.688 118.688 119.271 -0.583 RESID 7 (K): HA 3.776 3.776 3.982 -0.206 RESID 7 (K): C 175.192 175.192 179.030 -3.838 RESID 7 (K): CA 60.903 60.903 60.158 0.745 RESID 7 (K): CB 32.251 32.251 32.381 -0.130 RESID 7 (K): H 8.099 8.099 7.873 0.226 RESID 8 (E): N 117.138 117.138 118.347 -1.209 RESID 8 (E): HA 4.188 4.188 4.052 0.136 RESID 8 (E): C 176.405 176.405 178.957 -2.552 RESID 8 (E): CA 58.635 58.635 59.178 -0.543 RESID 8 (E): CB 29.149 29.149 29.058 0.091 RESID 8 (E): H 7.875 7.875 8.236 -0.361 RESID 9 (K): N 119.639 119.639 120.716 -1.077 RESID 9 (K): HA 4.072 4.072 4.191 -0.119 RESID 9 (K): C 177.376 177.376 179.247 -1.871 RESID 9 (K): CA 59.994 59.994 59.705 0.289 RESID 9 (K): CB 32.471 32.471 32.653 -0.182 RESID 9 (K): H 8.102 8.102 7.762 0.340 RESID 10 (I): N 119.456 119.456 119.008 0.448 RESID 10 (I): HA 3.713 3.713 3.769 -0.056 RESID 10 (I): C 174.153 174.153 177.875 -3.722 RESID 10 (I): CA 65.549 65.549 64.832 0.717 RESID 10 (I): CB 37.522 37.522 37.975 -0.453 RESID 10 (I): H 8.210 8.210 8.071 0.139 RESID 11 (R): N 121.172 121.172 119.227 1.945 RESID 11 (R): HA 3.608 3.608 4.017 -0.409 RESID 11 (R): C 174.925 174.925 178.342 -3.417 RESID 11 (R): CA 60.617 60.617 58.791 1.826 RESID 11 (R): CB 30.480 30.480 29.211 1.269 RESID 11 (R): H 8.851 8.851 8.383 0.468 RESID 12 (R): N 116.578 116.578 120.118 -3.540 RESID 12 (R): HA 3.935 3.935 4.159 -0.224 RESID 12 (R): C 174.817 174.817 178.241 -3.424 RESID 12 (R): CA 59.162 59.162 58.111 1.051 RESID 12 (R): CB 29.476 29.476 29.611 -0.135 RESID 12 (R): H 8.126 8.126 7.639 0.487 RESID 13 (Y): N 119.994 119.994 121.050 -1.056 RESID 13 (Y): HA 4.047 4.047 4.105 -0.058 RESID 13 (Y): C 175.273 175.273 177.757 -2.484 RESID 13 (Y): CA 61.856 61.856 61.001 0.855 RESID 13 (Y): CB 38.459 38.459 37.753 0.706 RESID 13 (Y): H 7.758 7.758 7.684 0.074 RESID 14 (I): N 117.754 117.754 119.619 -1.865 RESID 14 (I): HA 3.239 3.239 3.435 -0.196 RESID 14 (I): C 175.425 175.425 177.181 -1.756 RESID 14 (I): CA 65.826 65.826 65.564 0.261 RESID 14 (I): CB 37.782 37.782 37.633 0.149 RESID 14 (I): H 8.464 8.464 8.191 0.273 RESID 15 (M): N 116.173 116.173 117.084 -0.911 RESID 15 (M): HA 3.939 3.939 4.144 -0.204 RESID 15 (M): C 174.676 174.676 177.833 -3.157 RESID 15 (M): CA 59.276 59.276 58.874 0.402 RESID 15 (M): CB 32.885 32.885 32.241 0.644 RESID 15 (M): H 8.265 8.265 7.190 1.075 RESID 16 (E): N 116.398 116.398 117.917 -1.519 RESID 16 (E): HA 3.980 3.980 4.104 -0.124 RESID 16 (E): C 175.158 175.158 177.958 -2.800 RESID 16 (E): CA 58.767 58.767 58.462 0.305 RESID 16 (E): CB 30.078 30.078 29.874 0.204 RESID 16 (E): H 8.619 8.619 7.721 0.898 RESID 17 (D): N 116.973 116.973 117.539 -0.566 RESID 17 (D): HA 4.591 4.591 4.561 0.030 RESID 17 (D): C 174.240 174.240 177.889 -3.649 RESID 17 (D): CA 55.438 55.438 55.714 -0.276 RESID 17 (D): CB 42.657 42.657 41.555 1.102 RESID 17 (D): H 8.119 8.119 7.772 0.347 RESID 18 (L): N 115.667 115.667 120.115 -4.448 RESID 18 (L): HA 4.488 4.488 4.157 0.331 RESID 18 (L): C 175.062 175.062 177.733 -2.671 RESID 18 (L): CA 56.075 56.075 56.794 -0.719 RESID 18 (L): CB 41.096 41.096 42.673 -1.577 RESID 18 (L): H 7.162 7.162 7.149 0.013 RESID 19 (I): N 120.763 120.763 116.665 4.098 RESID 19 (I): HA 3.979 3.979 4.215 -0.236 RESID 19 (I): C 174.557 174.557 176.043 -1.486 RESID 19 (I): CA 63.809 63.809 61.012 2.797 RESID 19 (I): CB 38.044 38.044 39.343 -1.299 RESID 19 (I): H 8.017 8.017 8.052 -0.035 RESID 20 (G): N 108.619 108.619 110.628 -2.009 RESID 20 (G): CA 44.560 44.560 45.212 -0.652 RESID 20 (G): H 8.126 8.126 8.460 -0.334 RESID 21 (P): HA 4.385 4.385 4.383 0.002 RESID 21 (P): C 174.855 174.855 177.501 -2.646 RESID 21 (P): CA 64.406 64.406 64.228 0.178 RESID 21 (P): CB 32.027 32.027 31.767 0.260 RESID 22 (S): N 114.165 114.165 115.207 -1.042 RESID 22 (S): HA 4.394 4.394 4.485 -0.091 RESID 22 (S): C 171.708 171.708 173.627 -1.919 RESID 22 (S): CA 58.871 58.871 58.009 0.862 RESID 22 (S): CB 63.473 63.473 62.588 0.885 RESID 22 (S): H 8.279 8.279 8.187 0.092 RESID 23 (A): N 125.151 125.151 123.308 1.843 RESID 23 (A): HA 4.250 4.250 4.478 -0.228 RESID 23 (A): C 174.903 174.903 176.050 -1.147 RESID 23 (A): CA 52.851 52.851 51.629 1.222 RESID 23 (A): CB 19.376 19.376 19.529 -0.153 RESID 23 (A): H 8.040 8.040 7.183 0.857 RESID 24 (K): N 120.823 120.823 120.937 -0.114 RESID 24 (K): HA 4.346 4.346 4.240 0.106 RESID 24 (K): C 174.522 174.522 178.245 -3.723 RESID 24 (K): CA 55.938 55.938 55.835 0.103 RESID 24 (K): CB 33.187 33.187 33.173 0.014 RESID 24 (K): H 8.306 8.306 7.858 0.448 RESID 25 (E): N 121.186 121.186 119.878 1.308 RESID 25 (E): HA 4.114 4.114 3.991 0.123 RESID 25 (E): C 173.808 173.808 176.089 -2.281 RESID 25 (E): CA 58.023 58.023 59.106 -1.083 RESID 25 (E): CB 29.769 29.769 29.445 0.324 RESID 25 (E): H 8.569 8.569 8.768 -0.199 RESID 26 (D): N 117.111 117.111 117.839 -0.728 RESID 26 (D): HA 4.569 4.569 4.792 -0.223 RESID 26 (D): C 173.265 173.265 175.099 -1.834 RESID 26 (D): CA 54.061 54.061 54.025 0.036 RESID 26 (D): CB 40.742 40.742 41.322 -0.580 RESID 26 (D): H 8.139 8.139 8.038 0.101 RESID 27 (E): N 118.932 118.932 120.715 -1.783 RESID 27 (E): HA 4.239 4.239 4.552 -0.313 RESID 27 (E): C 172.838 172.838 174.999 -2.161 RESID 27 (E): CA 56.645 56.645 55.968 0.677 RESID 27 (E): CB 30.703 30.703 30.997 -0.294 RESID 27 (E): H 7.859 7.859 8.158 -0.299 RESID 28 (L): N 121.726 121.726 120.828 0.898 RESID 28 (L): HA 4.570 4.570 4.375 0.195 RESID 28 (L): C 172.438 172.438 174.957 -2.519 RESID 28 (L): CA 54.503 54.503 53.802 0.701 RESID 28 (L): CB 43.342 43.342 42.323 1.019 RESID 28 (L): H 7.671 7.671 7.753 -0.082 RESID 29 (D): N 126.685 126.685 122.396 4.289 RESID 29 (D): HA 4.822 4.822 4.757 0.065 RESID 29 (D): C 173.732 173.732 176.805 -3.073 RESID 29 (D): CA 52.855 52.855 52.504 0.351 RESID 29 (D): CB 43.124 43.124 44.100 -0.976 RESID 29 (D): H 8.950 8.950 7.434 1.516 RESID 30 (D): N 120.317 120.317 120.231 0.086 RESID 30 (D): HA 4.247 4.247 4.388 -0.141 RESID 30 (D): C 172.143 172.143 176.665 -4.522 RESID 30 (D): CA 57.352 57.352 57.019 0.333 RESID 30 (D): CB 40.160 40.160 40.947 -0.787 RESID 30 (D): H 8.500 8.500 8.709 -0.209 RESID 31 (Q): N 111.109 111.109 113.995 -2.886 RESID 31 (Q): HA 4.590 4.590 4.568 0.022 RESID 31 (Q): C 174.343 174.343 175.518 -1.175 RESID 31 (Q): CA 54.437 54.437 54.776 -0.340 RESID 31 (Q): CB 30.038 30.038 30.297 -0.258 RESID 31 (Q): H 8.234 8.234 7.853 0.381 RESID 32 (T): N 123.333 123.333 119.497 3.836 RESID 32 (T): HA 3.856 3.856 4.345 -0.489 RESID 32 (T): CA 62.805 62.805 61.664 1.141 RESID 32 (T): CB 69.907 69.907 69.253 0.654 RESID 32 (T): H 7.663 7.663 7.109 0.554 RESID 33 (P): HA 4.823 4.823 4.719 0.104 RESID 33 (P): C 172.190 172.190 177.395 -5.205 RESID 33 (P): CA 61.670 61.670 62.925 -1.255 RESID 33 (P): CB 29.880 29.880 31.607 -1.727 RESID 34 (L): N 126.562 126.562 124.532 2.030 RESID 34 (L): HA 3.820 3.820 3.737 0.083 RESID 34 (L): C 176.590 176.590 178.681 -2.091 RESID 34 (L): CA 57.808 57.808 58.133 -0.325 RESID 34 (L): CB 42.569 42.569 41.490 1.079 RESID 34 (L): H 7.988 7.988 7.965 0.023 RESID 35 (L): N 117.687 117.687 118.430 -0.743 RESID 35 (L): HA 4.539 4.539 4.135 0.404 RESID 35 (L): C 178.411 178.411 178.731 -0.320 RESID 35 (L): CA 56.531 56.531 57.566 -1.035 RESID 35 (L): CB 41.338 41.338 41.983 -0.645 RESID 35 (L): H 8.184 8.184 7.627 0.557 RESID 36 (E): N 121.488 121.488 119.103 2.385 RESID 36 (E): HA 4.118 4.118 4.167 -0.049 RESID 36 (E): C 175.984 175.984 178.398 -2.414 RESID 36 (E): CA 59.264 59.264 58.904 0.360 RESID 36 (E): CB 29.608 29.608 29.360 0.248 RESID 36 (E): H 7.857 7.857 8.104 -0.247 RESID 37 (W): N 115.319 115.319 118.910 -3.591 RESID 37 (W): HA 4.950 4.950 4.578 0.372 RESID 37 (W): C 174.270 174.270 177.544 -3.274 RESID 37 (W): CA 56.075 56.075 59.000 -2.925 RESID 37 (W): CB 29.050 29.050 29.595 -0.545 RESID 37 (W): H 8.180 8.180 8.288 -0.108 RESID 38 (G): N 106.793 106.793 107.055 -0.262 RESID 38 (G): C 171.784 171.784 175.539 -3.755 RESID 38 (G): CA 46.275 46.275 45.694 0.581 RESID 38 (G): H 7.704 7.704 7.725 -0.021 RESID 39 (I): N 120.597 120.597 113.684 6.913 RESID 39 (I): HA 3.753 3.753 4.213 -0.460 RESID 39 (I): C 174.148 174.148 175.267 -1.119 RESID 39 (I): CA 63.934 63.934 61.955 1.979 RESID 39 (I): CB 38.673 38.673 38.458 0.215 RESID 39 (I): H 7.697 7.697 7.502 0.195 RESID 40 (L): N 115.102 115.102 121.782 -6.680 RESID 40 (L): HA 4.934 4.934 4.492 0.442 RESID 40 (L): C 172.286 172.286 175.463 -3.177 RESID 40 (L): CA 52.249 52.249 53.842 -1.593 RESID 40 (L): CB 43.454 43.454 40.634 2.820 RESID 40 (L): H 7.307 7.307 7.801 -0.494 RESID 41 (N): N 117.306 117.306 121.254 -3.948 RESID 41 (N): HA 4.589 4.589 4.847 -0.258 RESID 41 (N): C 171.807 171.807 175.190 -3.383 RESID 41 (N): CA 52.017 52.017 52.345 -0.328 RESID 41 (N): CB 39.872 39.872 41.158 -1.286 RESID 41 (N): H 8.466 8.466 8.194 0.272 RESID 42 (S): N 113.236 113.236 115.923 -2.687 RESID 42 (S): HA 4.116 4.116 4.202 -0.086 RESID 42 (S): C 171.631 171.631 176.668 -5.037 RESID 42 (S): CA 60.951 60.951 61.320 -0.369 RESID 42 (S): CB 65.868 65.868 63.128 2.740 RESID 42 (S): H 9.138 9.138 8.689 0.449 RESID 43 (M): N 118.797 118.797 119.725 -0.928 RESID 43 (M): HA 4.467 4.467 4.365 0.102 RESID 43 (M): CA 57.429 57.429 57.299 0.130 RESID 43 (M): CB 32.494 32.494 32.252 0.242 RESID 43 (M): H 8.292 8.292 8.192 0.100 RESID 44 (N): N 117.701 117.701 116.267 1.434 RESID 44 (N): HA 4.686 4.686 4.638 0.048 RESID 44 (N): C 175.889 175.889 177.065 -1.176 RESID 44 (N): CA 53.826 53.826 54.668 -0.842 RESID 44 (N): CB 38.484 38.484 38.770 -0.286 RESID 44 (N): H 8.299 8.299 7.786 0.513 RESID 45 (I): N 122.124 122.124 121.973 0.151 RESID 45 (I): HA 3.783 3.783 3.854 -0.071 RESID 45 (I): C 174.370 174.370 177.129 -2.759 RESID 45 (I): CA 64.892 64.892 63.765 1.127 RESID 45 (I): CB 37.778 37.778 37.977 -0.200 RESID 45 (I): H 8.417 8.417 8.098 0.319 RESID 46 (V): N 120.176 120.176 114.776 5.400 RESID 46 (V): HA 3.714 3.714 3.865 -0.151 RESID 46 (V): C 175.129 175.129 177.336 -2.207 RESID 46 (V): CA 66.227 66.227 65.629 0.598 RESID 46 (V): CB 31.294 31.294 31.240 0.054 RESID 46 (V): H 7.394 7.394 7.665 -0.271 RESID 47 (K): N 118.640 118.640 119.785 -1.145 RESID 47 (K): HA 4.005 4.005 4.240 -0.235 RESID 47 (K): CA 60.033 60.033 59.074 0.959 RESID 47 (K): CB 32.093 32.093 32.125 -0.032 RESID 47 (K): H 7.221 7.221 7.406 -0.185 RESID 48 (L): N 119.812 119.812 120.876 -1.064 RESID 48 (L): HA 4.261 4.261 4.130 0.131 RESID 48 (L): C 175.105 175.105 178.601 -3.496 RESID 48 (L): CA 57.717 57.717 58.013 -0.296 RESID 48 (L): CB 41.683 41.683 41.882 -0.199 RESID 48 (L): H 7.812 7.812 7.519 0.293 RESID 49 (M): N 118.031 118.031 117.606 0.425 RESID 49 (M): HA 3.919 3.919 4.052 -0.133 RESID 49 (M): C 176.673 176.673 178.801 -2.128 RESID 49 (M): CA 60.304 60.304 59.503 0.801 RESID 49 (M): CB 33.071 33.071 32.339 0.732 RESID 49 (M): H 8.583 8.583 7.912 0.671 RESID 50 (V): N 122.370 122.370 115.958 6.412 RESID 50 (V): HA 3.497 3.497 3.819 -0.322 RESID 50 (V): C 173.639 173.639 177.548 -3.909 RESID 50 (V): CA 67.182 67.182 65.291 1.891 RESID 50 (V): CB 31.551 31.551 30.811 0.740 RESID 50 (V): H 8.246 8.246 7.706 0.540 RESID 51 (Y): N 121.444 121.444 122.301 -0.857 RESID 51 (Y): HA 4.110 4.110 3.963 0.147 RESID 51 (Y): C 174.688 174.688 177.170 -2.482 RESID 51 (Y): CA 61.795 61.795 62.355 -0.560 RESID 51 (Y): CB 38.036 38.036 38.202 -0.166 RESID 51 (Y): H 7.774 7.774 7.387 0.387 RESID 52 (I): N 118.347 118.347 118.073 0.274 RESID 52 (I): HA 3.283 3.283 3.587 -0.304 RESID 52 (I): C 175.421 175.421 178.114 -2.693 RESID 52 (I): CA 65.477 65.477 64.882 0.595 RESID 52 (I): CB 38.703 38.703 37.604 1.099 RESID 52 (I): H 8.388 8.388 8.283 0.105 RESID 53 (R): N 121.323 121.323 120.384 0.939 RESID 53 (R): HA 3.920 3.920 3.936 -0.016 RESID 53 (R): C 176.463 176.463 177.953 -1.490 RESID 53 (R): CA 59.458 59.458 59.888 -0.430 RESID 53 (R): CB 30.296 30.296 29.943 0.353 RESID 53 (R): H 7.831 7.831 8.071 -0.240 RESID 54 (D): N 119.945 119.945 117.414 2.531 RESID 54 (D): HA 4.319 4.319 4.455 -0.136 RESID 54 (D): C 175.314 175.314 177.906 -2.592 RESID 54 (D): CA 57.126 57.126 56.529 0.597 RESID 54 (D): CB 40.074 40.074 41.027 -0.953 RESID 54 (D): H 8.760 8.760 7.596 1.164 RESID 55 (E): N 117.530 117.530 118.950 -1.420 RESID 55 (E): HA 4.239 4.239 4.089 0.150 RESID 55 (E): C 175.224 175.224 178.012 -2.788 RESID 55 (E): CA 56.852 56.852 57.856 -1.004 RESID 55 (E): CB 29.329 29.329 29.470 -0.141 RESID 55 (E): H 8.701 8.701 8.008 0.693 RESID 56 (M): N 113.874 113.874 116.470 -2.596 RESID 56 (M): HA 4.566 4.566 4.359 0.207 RESID 56 (M): C 173.968 173.968 176.975 -3.007 RESID 56 (M): CA 55.539 55.539 54.694 0.846 RESID 56 (M): CB 34.094 34.094 33.305 0.789 RESID 56 (M): H 7.464 7.464 7.796 -0.332 RESID 57 (G): N 107.900 107.900 106.148 1.752 RESID 57 (G): C 171.496 171.496 173.955 -2.459 RESID 57 (G): CA 46.561 46.561 45.169 1.393 RESID 57 (G): H 7.291 7.291 7.859 -0.568 RESID 58 (V): N 117.126 117.126 118.979 -1.853 RESID 58 (V): HA 4.283 4.283 4.360 -0.077 RESID 58 (V): C 171.116 171.116 174.358 -3.242 RESID 58 (V): CA 60.487 60.487 60.101 0.386 RESID 58 (V): CB 34.837 34.837 34.507 0.330 RESID 58 (V): H 6.970 6.970 7.464 -0.494 RESID 59 (S): N 122.188 122.188 124.097 -1.909 RESID 59 (S): HA 4.432 4.432 4.650 -0.218 RESID 59 (S): C 170.766 170.766 174.600 -3.834 RESID 59 (S): CA 56.563 56.563 57.416 -0.853 RESID 59 (S): CB 63.106 63.106 63.640 -0.534 RESID 59 (S): H 8.609 8.609 8.368 0.241 RESID 60 (I): N 128.230 128.230 128.046 0.184 RESID 60 (I): HA 4.033 4.033 4.119 -0.086 RESID 60 (I): CA 58.127 58.127 59.063 -0.936 RESID 60 (I): CB 38.217 38.217 37.552 0.665 RESID 60 (I): H 8.257 8.257 8.294 -0.037 RESID 61 (P): HA 4.501 4.501 4.674 -0.173 RESID 61 (P): CA 62.352 62.352 62.413 -0.061 RESID 61 (P): CB 32.469 32.469 32.737 -0.268 RESID 62 (S): HA 4.058 4.058 4.210 -0.152 RESID 62 (S): C 173.269 173.269 176.572 -3.303 RESID 62 (S): CA 61.511 61.511 61.095 0.416 RESID 62 (S): CB 62.646 62.646 62.744 -0.098 RESID 63 (T): N 110.178 110.178 115.726 -5.548 RESID 63 (T): HA 4.066 4.066 4.182 -0.116 RESID 63 (T): C 172.917 172.917 175.363 -2.446 RESID 63 (T): CA 63.007 63.007 63.596 -0.589 RESID 63 (T): CB 69.323 69.323 68.675 0.648 RESID 63 (T): H 7.307 7.307 8.270 -0.963 RESID 64 (H): N 121.862 121.862 119.246 2.616 RESID 64 (H): HA 4.495 4.495 4.705 -0.210 RESID 64 (H): C 171.495 171.495 175.193 -3.698 RESID 64 (H): CA 56.203 56.203 56.928 -0.725 RESID 64 (H): CB 29.814 29.814 30.856 -1.042 RESID 64 (H): H 8.132 8.132 7.634 0.498 RESID 65 (I): N 118.536 118.536 122.119 -3.583 RESID 65 (I): HA 4.165 4.165 3.964 0.201 RESID 65 (I): C 172.049 172.049 175.598 -3.549 RESID 65 (I): CA 60.576 60.576 61.165 -0.589 RESID 65 (I): CB 35.561 35.561 35.277 0.284 RESID 65 (I): H 7.223 7.223 7.408 -0.185 RESID 66 (T): N 114.529 114.529 121.056 -6.527 RESID 66 (T): HA 4.635 4.635 4.548 0.087 RESID 66 (T): C 172.176 172.176 175.823 -3.647 RESID 66 (T): CA 59.827 59.827 60.183 -0.356 RESID 66 (T): CB 70.679 70.679 71.577 -0.898 RESID 66 (T): H 7.943 7.943 7.906 0.037 RESID 67 (G): N 109.454 109.454 109.950 -0.496 RESID 67 (G): C 172.080 172.080 175.845 -3.765 RESID 67 (G): CA 47.245 47.245 46.922 0.323 RESID 67 (G): H 8.736 8.736 8.804 -0.068 RESID 68 (K): N 118.551 118.551 122.055 -3.504 RESID 68 (K): HA 3.851 3.851 3.913 -0.062 RESID 68 (K): C 174.455 174.455 178.356 -3.901 RESID 68 (K): CA 58.697 58.697 58.739 -0.042 RESID 68 (K): CB 32.350 32.350 31.761 0.589 RESID 68 (K): H 7.968 7.968 7.920 0.048 RESID 69 (Y): N 115.203 115.203 115.527 -0.324 RESID 69 (Y): HA 4.213 4.213 4.464 -0.251 RESID 69 (Y): C 171.772 171.772 175.132 -3.360 RESID 69 (Y): CA 59.212 59.212 57.003 2.209 RESID 69 (Y): CB 38.555 38.555 38.492 0.063 RESID 69 (Y): H 6.826 6.826 7.490 -0.664 RESID 70 (F): N 112.140 112.140 115.227 -3.087 RESID 70 (F): HA 4.629 4.629 4.831 -0.202 RESID 70 (F): C 171.998 171.998 175.682 -3.684 RESID 70 (F): CA 57.245 57.245 57.675 -0.430 RESID 70 (F): CB 40.329 40.329 40.126 0.203 RESID 70 (F): H 7.327 7.327 7.611 -0.284 RESID 71 (K): N 113.603 113.603 120.701 -7.098 RESID 71 (K): HA 3.875 3.875 4.138 -0.263 RESID 71 (K): C 172.963 172.963 175.714 -2.751 RESID 71 (K): CA 59.667 59.667 59.170 0.497 RESID 71 (K): CB 33.074 33.074 32.568 0.506 RESID 71 (K): H 6.925 6.925 7.777 -0.852 RESID 72 (D): N 110.434 110.434 115.825 -5.391 RESID 72 (D): HA 4.441 4.441 4.849 -0.408 RESID 72 (D): C 172.750 172.750 175.150 -2.400 RESID 72 (D): CA 52.378 52.378 52.269 0.109 RESID 72 (D): CB 42.426 42.426 43.914 -1.488 RESID 72 (D): H 7.363 7.363 7.476 -0.113 RESID 73 (L): N 120.273 120.273 119.524 0.749 RESID 73 (L): HA 3.920 3.920 4.102 -0.182 RESID 73 (L): C 176.648 176.648 177.882 -1.234 RESID 73 (L): CA 58.120 58.120 56.852 1.268 RESID 73 (L): CB 42.574 42.574 42.382 0.192 RESID 73 (L): H 9.983 9.983 8.277 1.706 RESID 74 (N): N 119.506 119.506 118.465 1.041 RESID 74 (N): HA 4.405 4.405 4.455 -0.050 RESID 74 (N): C 174.659 174.659 177.162 -2.503 RESID 74 (N): CA 56.287 56.287 56.563 -0.276 RESID 74 (N): CB 37.579 37.579 38.288 -0.709 RESID 74 (N): H 7.893 7.893 8.118 -0.225 RESID 75 (A): N 125.068 125.068 123.563 1.505 RESID 75 (A): HA 4.097 4.097 4.166 -0.069 RESID 75 (A): C 177.809 177.809 179.915 -2.106 RESID 75 (A): CA 55.365 55.365 54.818 0.547 RESID 75 (A): CB 18.572 18.572 18.244 0.328 RESID 75 (A): H 8.951 8.951 7.624 1.327 RESID 76 (I): N 119.561 119.561 118.425 1.136 RESID 76 (I): HA 3.615 3.615 3.761 -0.146 RESID 76 (I): C 175.344 175.344 178.153 -2.809 RESID 76 (I): CA 65.272 65.272 63.668 1.604 RESID 76 (I): CB 39.056 39.056 36.882 2.174 RESID 76 (I): H 8.386 8.386 7.733 0.653 RESID 77 (S): N 114.090 114.090 115.635 -1.545 RESID 77 (S): HA 3.878 3.878 4.168 -0.290 RESID 77 (S): C 173.592 173.592 176.735 -3.143 RESID 77 (S): CA 62.733 62.733 61.788 0.945 RESID 77 (S): CB 62.864 62.864 63.394 -0.530 RESID 77 (S): H 8.250 8.250 7.836 0.414 RESID 78 (R): N 121.670 121.670 120.289 1.381 RESID 78 (R): HA 4.129 4.129 4.061 0.068 RESID 78 (R): C 176.111 176.111 178.311 -2.200 RESID 78 (R): CA 59.328 59.328 59.314 0.014 RESID 78 (R): CB 29.814 29.814 29.374 0.440 RESID 78 (R): H 8.086 8.086 8.106 -0.020 RESID 79 (T): N 118.928 118.928 114.313 4.615 RESID 79 (T): HA 4.525 4.525 4.063 0.462 RESID 79 (T): C 173.364 173.364 176.106 -2.742 RESID 79 (T): CA 68.289 68.289 64.244 4.045 RESID 79 (T): CB 67.268 67.268 68.504 -1.236 RESID 79 (T): H 8.351 8.351 7.347 1.004 RESID 80 (V): N 120.643 120.643 122.871 -2.228 RESID 80 (V): HA 3.339 3.339 3.388 -0.049 RESID 80 (V): C 174.438 174.438 177.506 -3.068 RESID 80 (V): CA 67.603 67.603 66.989 0.614 RESID 80 (V): CB 31.532 31.532 31.663 -0.131 RESID 80 (V): H 8.242 8.242 7.568 0.674 RESID 81 (E): N 118.067 118.067 117.310 0.757 RESID 81 (E): HA 3.943 3.943 3.900 0.043 RESID 81 (E): C 176.961 176.961 179.124 -2.163 RESID 81 (E): CA 59.974 59.974 59.162 0.812 RESID 81 (E): CB 29.817 29.817 28.630 1.187 RESID 81 (E): H 8.296 8.296 7.749 0.547 RESID 82 (Q): N 119.947 119.947 119.453 0.494 RESID 82 (Q): HA 4.110 4.110 4.131 -0.021 RESID 82 (Q): C 176.023 176.023 178.451 -2.428 RESID 82 (Q): CA 58.991 58.991 58.324 0.667 RESID 82 (Q): CB 28.136 28.136 28.692 -0.556 RESID 82 (Q): H 8.444 8.444 7.356 1.088 RESID 83 (L): N 119.916 119.916 120.286 -0.370 RESID 83 (L): HA 4.075 4.075 4.134 -0.059 RESID 83 (L): C 177.753 177.753 179.464 -1.711 RESID 83 (L): CA 57.453 57.453 57.393 0.060 RESID 83 (L): CB 41.673 41.673 41.511 0.162 RESID 83 (L): H 8.149 8.149 8.235 -0.086 RESID 84 (K): N 121.059 121.059 119.267 1.792 RESID 84 (K): HA 3.951 3.951 3.917 0.034 RESID 84 (K): C 176.055 176.055 178.783 -2.728 RESID 84 (K): CA 59.328 59.328 59.454 -0.126 RESID 84 (K): CB 32.291 32.291 32.235 0.056 RESID 84 (K): H 8.373 8.373 8.150 0.223 RESID 85 (A): N 122.134 122.134 122.038 0.096 RESID 85 (A): HA 4.188 4.188 4.102 0.086 RESID 85 (A): C 177.240 177.240 179.711 -2.471 RESID 85 (A): CA 54.423 54.423 54.996 -0.573 RESID 85 (A): CB 18.193 18.193 18.237 -0.044 RESID 85 (A): H 7.854 7.854 7.448 0.406 RESID 86 (E): N 117.813 117.813 118.303 -0.490 RESID 86 (E): HA 4.115 4.115 3.911 0.204 RESID 86 (E): C 175.547 175.547 179.106 -3.559 RESID 86 (E): CA 58.199 58.199 58.981 -0.782 RESID 86 (E): CB 29.841 29.841 29.480 0.361 RESID 86 (E): H 8.059 8.059 8.075 -0.016 RESID 87 (S): N 114.771 114.771 114.699 0.072 RESID 87 (S): HA 4.362 4.362 4.239 0.123 RESID 87 (S): C 172.405 172.405 175.813 -3.408 RESID 87 (S): CA 59.806 59.806 60.842 -1.036 RESID 87 (S): CB 63.528 63.528 63.128 0.400 RESID 87 (S): H 7.908 7.908 8.084 -0.176 RESID 88 (A): N 124.277 124.277 122.607 1.670 RESID 88 (A): HA 4.284 4.284 4.187 0.097 RESID 88 (A): C 175.489 175.489 178.726 -3.237 RESID 88 (A): CA 53.087 53.087 54.167 -1.080 RESID 88 (A): CB 18.792 18.792 19.033 -0.241 RESID 88 (A): H 7.812 7.812 7.510 0.302 RESID 89 (L): N 119.411 119.411 118.179 1.232 RESID 89 (L): HA 4.219 4.219 4.333 -0.114 RESID 89 (L): C 175.025 175.025 177.997 -2.972 RESID 89 (L): CA 55.608 55.608 55.283 0.325 RESID 89 (L): CB 42.213 42.213 42.408 -0.195 RESID 89 (L): H 7.769 7.769 7.625 0.144 N HA C CA CB H RESID 3 (G): 3.332 ----- -1.809 0.327 ----- 0.251 RESID 4 (E): -0.924 0.079 -3.576 -0.600 0.721 -0.589 RESID 5 (E): 1.561 -0.236 -3.553 -0.993 1.001 -0.466 RESID 6 (V): 1.050 -0.041 -3.639 0.748 0.648 0.113 RESID 7 (K): -0.583 -0.206 -3.838 0.745 -0.130 0.226 RESID 8 (E): -1.209 0.136 -2.552 -0.543 0.091 -0.361 RESID 9 (K): -1.077 -0.119 -1.871 0.289 -0.182 0.340 RESID 10 (I): 0.448 -0.056 -3.722 0.717 -0.453 0.139 RESID 11 (R): 1.945 -0.409 -3.417 1.826 1.269 0.468 RESID 12 (R): -3.540 -0.224 -3.424 1.051 -0.135 0.487 RESID 13 (Y): -1.056 -0.058 -2.484 0.855 0.706 0.074 RESID 14 (I): -1.865 -0.196 -1.756 0.261 0.149 0.273 RESID 15 (M): -0.911 -0.204 -3.157 0.402 0.644 1.075 RESID 16 (E): -1.519 -0.124 -2.800 0.305 0.204 0.898 RESID 17 (D): -0.566 0.030 -3.649 -0.276 1.102 0.347 RESID 18 (L): -4.448 0.331 -2.671 -0.719 -1.577 0.013 RESID 19 (I): 4.098 -0.236 -1.486 2.797 -1.299 -0.035 RESID 20 (G): -2.009 ----- ----- -0.652 ----- -0.334 RESID 21 (P): ----- 0.002 -2.646 0.178 0.260 ----- RESID 22 (S): -1.042 -0.091 -1.919 0.862 0.885 0.092 RESID 23 (A): 1.843 -0.228 -1.147 1.222 -0.153 0.857 RESID 24 (K): -0.114 0.106 -3.723 0.103 0.014 0.448 RESID 25 (E): 1.308 0.123 -2.281 -1.083 0.324 -0.199 RESID 26 (D): -0.728 -0.223 -1.834 0.036 -0.580 0.101 RESID 27 (E): -1.783 -0.313 -2.161 0.677 -0.294 -0.299 RESID 28 (L): 0.898 0.195 -2.519 0.701 1.019 -0.082 RESID 29 (D): 4.289 0.065 -3.073 0.351 -0.976 1.516 RESID 30 (D): 0.086 -0.141 -4.522 0.333 -0.787 -0.209 RESID 31 (Q): -2.886 0.022 -1.175 -0.340 -0.258 0.381 RESID 32 (T): 3.836 -0.489 ----- 1.141 0.654 0.554 RESID 33 (P): ----- 0.104 -5.205 -1.255 -1.727 ----- RESID 34 (L): 2.030 0.083 -2.091 -0.325 1.079 0.023 RESID 35 (L): -0.743 0.404 -0.320 -1.035 -0.645 0.557 RESID 36 (E): 2.385 -0.049 -2.414 0.360 0.248 -0.247 RESID 37 (W): -3.591 0.372 -3.274 -2.925 -0.545 -0.108 RESID 38 (G): -0.262 ----- -3.755 0.581 ----- -0.021 RESID 39 (I): 6.913 -0.460 -1.119 1.979 0.215 0.195 RESID 40 (L): -6.680 0.442 -3.177 -1.593 2.820 -0.494 RESID 41 (N): -3.948 -0.258 -3.383 -0.328 -1.286 0.272 RESID 42 (S): -2.687 -0.086 -5.037 -0.369 2.740 0.449 RESID 43 (M): -0.928 0.102 ----- 0.130 0.242 0.100 RESID 44 (N): 1.434 0.048 -1.176 -0.842 -0.286 0.513 RESID 45 (I): 0.151 -0.071 -2.759 1.127 -0.200 0.319 RESID 46 (V): 5.400 -0.151 -2.207 0.598 0.054 -0.271 RESID 47 (K): -1.145 -0.235 ----- 0.959 -0.032 -0.185 RESID 48 (L): -1.064 0.131 -3.496 -0.296 -0.199 0.293 RESID 49 (M): 0.425 -0.133 -2.128 0.801 0.732 0.671 RESID 50 (V): 6.412 -0.322 -3.909 1.891 0.740 0.540 RESID 51 (Y): -0.857 0.147 -2.482 -0.560 -0.166 0.387 RESID 52 (I): 0.274 -0.304 -2.693 0.595 1.099 0.105 RESID 53 (R): 0.939 -0.016 -1.490 -0.430 0.353 -0.240 RESID 54 (D): 2.531 -0.136 -2.592 0.597 -0.953 1.164 RESID 55 (E): -1.420 0.150 -2.788 -1.004 -0.141 0.693 RESID 56 (M): -2.596 0.207 -3.007 0.846 0.789 -0.332 RESID 57 (G): 1.752 ----- -2.459 1.393 ----- -0.568 RESID 58 (V): -1.853 -0.077 -3.242 0.386 0.330 -0.494 RESID 59 (S): -1.909 -0.218 -3.834 -0.853 -0.534 0.241 RESID 60 (I): 0.184 -0.086 ----- -0.936 0.665 -0.037 RESID 61 (P): ----- -0.173 ----- -0.061 -0.268 ----- RESID 62 (S): ----- -0.152 -3.303 0.416 -0.098 ----- RESID 63 (T): -5.548 -0.116 -2.446 -0.589 0.648 -0.963 RESID 64 (H): 2.616 -0.210 -3.698 -0.725 -1.042 0.498 RESID 65 (I): -3.583 0.201 -3.549 -0.589 0.284 -0.185 RESID 66 (T): -6.527 0.087 -3.647 -0.356 -0.898 0.037 RESID 67 (G): -0.496 ----- -3.765 0.323 ----- -0.068 RESID 68 (K): -3.504 -0.062 -3.901 -0.042 0.589 0.048 RESID 69 (Y): -0.324 -0.251 -3.360 2.209 0.063 -0.664 RESID 70 (F): -3.087 -0.202 -3.684 -0.430 0.203 -0.284 RESID 71 (K): -7.098 -0.263 -2.751 0.497 0.506 -0.852 RESID 72 (D): -5.391 -0.408 -2.400 0.109 -1.488 -0.113 RESID 73 (L): 0.749 -0.182 -1.234 1.268 0.192 1.706 RESID 74 (N): 1.041 -0.050 -2.503 -0.276 -0.709 -0.225 RESID 75 (A): 1.505 -0.069 -2.106 0.547 0.328 1.327 RESID 76 (I): 1.136 -0.146 -2.809 1.604 2.174 0.653 RESID 77 (S): -1.545 -0.290 -3.143 0.945 -0.530 0.414 RESID 78 (R): 1.381 0.068 -2.200 0.014 0.440 -0.020 RESID 79 (T): 4.615 0.462 -2.742 4.045 -1.236 1.004 RESID 80 (V): -2.228 -0.049 -3.068 0.614 -0.131 0.674 RESID 81 (E): 0.757 0.043 -2.163 0.812 1.187 0.547 RESID 82 (Q): 0.494 -0.021 -2.428 0.667 -0.556 1.088 RESID 83 (L): -0.370 -0.059 -1.711 0.060 0.162 -0.086 RESID 84 (K): 1.792 0.034 -2.728 -0.126 0.056 0.223 RESID 85 (A): 0.096 0.086 -2.471 -0.573 -0.044 0.406 RESID 86 (E): -0.490 0.204 -3.559 -0.782 0.361 -0.016 RESID 87 (S): 0.072 0.123 -3.408 -1.036 0.400 -0.176 RESID 88 (A): 1.670 0.097 -3.237 -1.080 -0.241 0.302 RESID 89 (L): 1.232 -0.114 -2.972 0.325 -0.195 0.144 DATA CS_STAT_INFO N RMS: 2.725 ppm Count: 83 Average Difference: 0.258 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 93 Average Difference: 0.046 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 2.937 ppm Count: 82 Average Difference: 2.797 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 88 Average Difference: -0.224 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 0.856 ppm Count: 83 Average Difference: -0.077 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 83 Average Difference: -0.181 +/- 0.506 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.811 -0.107 RESID 2 (D): C 173.822 173.822 174.539 -0.717 RESID 2 (D): CA 54.130 54.130 54.066 0.064 RESID 2 (D): CB 41.601 41.601 43.987 -2.386 RESID 3 (G): N 109.376 109.376 108.835 0.541 RESID 3 (G): C 172.786 172.786 175.541 -2.755 RESID 3 (G): CA 46.704 46.704 45.920 0.784 RESID 3 (G): H 8.712 8.712 8.721 -0.009 RESID 4 (E): N 120.623 120.623 120.530 0.093 RESID 4 (E): HA 4.207 4.207 4.082 0.125 RESID 4 (E): C 175.198 175.198 178.527 -3.329 RESID 4 (E): CA 58.159 58.159 58.689 -0.530 RESID 4 (E): CB 29.793 29.793 29.146 0.647 RESID 4 (E): H 8.280 8.280 8.868 -0.588 RESID 5 (E): N 121.684 121.684 119.645 2.039 RESID 5 (E): HA 4.173 4.173 4.124 0.049 RESID 5 (E): C 175.720 175.720 178.652 -2.932 RESID 5 (E): CA 58.648 58.648 58.840 -0.192 RESID 5 (E): CB 29.819 29.819 29.328 0.491 RESID 5 (E): H 8.254 8.254 8.688 -0.434 RESID 6 (V): N 120.195 120.195 119.698 0.497 RESID 6 (V): HA 3.594 3.594 3.810 -0.216 RESID 6 (V): C 174.638 174.638 177.429 -2.791 RESID 6 (V): CA 66.621 66.621 65.308 1.312 RESID 6 (V): CB 32.041 32.041 31.318 0.723 RESID 6 (V): H 8.137 8.137 7.666 0.471 RESID 7 (K): N 118.688 118.688 119.874 -1.186 RESID 7 (K): HA 3.776 3.776 3.944 -0.168 RESID 7 (K): C 175.192 175.192 178.926 -3.734 RESID 7 (K): CA 60.903 60.903 60.550 0.353 RESID 7 (K): CB 32.251 32.251 32.379 -0.128 RESID 7 (K): H 8.099 8.099 7.505 0.594 RESID 8 (E): N 117.138 117.138 118.474 -1.336 RESID 8 (E): HA 4.188 4.188 4.084 0.104 RESID 8 (E): C 176.405 176.405 178.929 -2.524 RESID 8 (E): CA 58.635 58.635 59.305 -0.670 RESID 8 (E): CB 29.149 29.149 28.667 0.482 RESID 8 (E): H 7.875 7.875 8.234 -0.359 RESID 9 (K): N 119.639 119.639 120.382 -0.743 RESID 9 (K): HA 4.072 4.072 4.170 -0.098 RESID 9 (K): C 177.376 177.376 179.204 -1.828 RESID 9 (K): CA 59.994 59.994 59.587 0.407 RESID 9 (K): CB 32.471 32.471 32.558 -0.087 RESID 9 (K): H 8.102 8.102 7.327 0.775 RESID 10 (I): N 119.456 119.456 119.146 0.310 RESID 10 (I): HA 3.713 3.713 3.803 -0.090 RESID 10 (I): C 174.153 174.153 177.662 -3.509 RESID 10 (I): CA 65.549 65.549 64.854 0.695 RESID 10 (I): CB 37.522 37.522 37.988 -0.466 RESID 10 (I): H 8.210 8.210 8.093 0.117 RESID 11 (R): N 121.172 121.172 119.810 1.362 RESID 11 (R): HA 3.608 3.608 3.987 -0.379 RESID 11 (R): C 174.925 174.925 178.420 -3.495 RESID 11 (R): CA 60.617 60.617 58.862 1.754 RESID 11 (R): CB 30.480 30.480 29.452 1.028 RESID 11 (R): H 8.851 8.851 8.333 0.518 RESID 12 (R): N 116.578 116.578 119.963 -3.385 RESID 12 (R): HA 3.935 3.935 4.090 -0.155 RESID 12 (R): C 174.817 174.817 178.328 -3.511 RESID 12 (R): CA 59.162 59.162 58.900 0.262 RESID 12 (R): CB 29.476 29.476 29.669 -0.193 RESID 12 (R): H 8.126 8.126 7.981 0.145 RESID 13 (Y): N 119.994 119.994 120.910 -0.916 RESID 13 (Y): HA 4.047 4.047 4.086 -0.039 RESID 13 (Y): C 175.273 175.273 177.749 -2.476 RESID 13 (Y): CA 61.856 61.856 60.938 0.918 RESID 13 (Y): CB 38.459 38.459 37.810 0.649 RESID 13 (Y): H 7.758 7.758 7.638 0.120 RESID 14 (I): N 117.754 117.754 119.364 -1.610 RESID 14 (I): HA 3.239 3.239 3.415 -0.176 RESID 14 (I): C 175.425 175.425 177.219 -1.794 RESID 14 (I): CA 65.826 65.826 65.579 0.247 RESID 14 (I): CB 37.782 37.782 37.701 0.081 RESID 14 (I): H 8.464 8.464 8.508 -0.044 RESID 15 (M): N 116.173 116.173 116.895 -0.722 RESID 15 (M): HA 3.939 3.939 4.129 -0.190 RESID 15 (M): C 174.676 174.676 177.915 -3.239 RESID 15 (M): CA 59.276 59.276 58.666 0.610 RESID 15 (M): CB 32.885 32.885 32.304 0.581 RESID 15 (M): H 8.265 8.265 7.451 0.814 RESID 16 (E): N 116.398 116.398 118.273 -1.875 RESID 16 (E): HA 3.980 3.980 4.099 -0.119 RESID 16 (E): C 175.158 175.158 178.369 -3.211 RESID 16 (E): CA 58.767 58.767 58.555 0.212 RESID 16 (E): CB 30.078 30.078 29.478 0.600 RESID 16 (E): H 8.619 8.619 7.364 1.255 RESID 17 (D): N 116.973 116.973 118.633 -1.660 RESID 17 (D): HA 4.591 4.591 4.443 0.148 RESID 17 (D): C 174.240 174.240 177.901 -3.661 RESID 17 (D): CA 55.438 55.438 55.571 -0.133 RESID 17 (D): CB 42.657 42.657 41.184 1.473 RESID 17 (D): H 8.119 8.119 7.874 0.245 RESID 18 (L): N 115.667 115.667 120.154 -4.487 RESID 18 (L): HA 4.488 4.488 4.112 0.376 RESID 18 (L): C 175.062 175.062 177.303 -2.241 RESID 18 (L): CA 56.075 56.075 56.768 -0.693 RESID 18 (L): CB 41.096 41.096 42.718 -1.622 RESID 18 (L): H 7.162 7.162 7.231 -0.069 RESID 19 (I): N 120.763 120.763 115.347 5.416 RESID 19 (I): HA 3.979 3.979 4.338 -0.359 RESID 19 (I): C 174.557 174.557 175.794 -1.237 RESID 19 (I): CA 63.809 63.809 60.652 3.157 RESID 19 (I): CB 38.044 38.044 41.135 -3.091 RESID 19 (I): H 8.017 8.017 7.769 0.248 RESID 20 (G): N 108.619 108.619 109.537 -0.918 RESID 20 (G): CA 44.560 44.560 45.125 -0.565 RESID 20 (G): H 8.126 8.126 8.443 -0.317 RESID 21 (P): HA 4.385 4.385 4.533 -0.148 RESID 21 (P): C 174.855 174.855 176.949 -2.094 RESID 21 (P): CA 64.406 64.406 63.677 0.729 RESID 21 (P): CB 32.027 32.027 32.014 0.013 RESID 22 (S): N 114.165 114.165 115.097 -0.932 RESID 22 (S): HA 4.394 4.394 4.477 -0.083 RESID 22 (S): C 171.708 171.708 173.752 -2.044 RESID 22 (S): CA 58.871 58.871 57.956 0.915 RESID 22 (S): CB 63.473 63.473 63.019 0.454 RESID 22 (S): H 8.279 8.279 8.047 0.232 RESID 23 (A): N 125.151 125.151 122.864 2.287 RESID 23 (A): HA 4.250 4.250 4.619 -0.369 RESID 23 (A): C 174.903 174.903 175.594 -0.691 RESID 23 (A): CA 52.851 52.851 51.588 1.263 RESID 23 (A): CB 19.376 19.376 19.682 -0.306 RESID 23 (A): H 8.040 8.040 7.340 0.700 RESID 24 (K): N 120.823 120.823 122.682 -1.859 RESID 24 (K): HA 4.346 4.346 4.209 0.137 RESID 24 (K): C 174.522 174.522 178.056 -3.534 RESID 24 (K): CA 55.938 55.938 56.380 -0.442 RESID 24 (K): CB 33.187 33.187 33.185 0.002 RESID 24 (K): H 8.306 8.306 8.147 0.159 RESID 25 (E): N 121.186 121.186 121.273 -0.087 RESID 25 (E): HA 4.114 4.114 3.984 0.130 RESID 25 (E): C 173.808 173.808 176.249 -2.441 RESID 25 (E): CA 58.023 58.023 59.619 -1.596 RESID 25 (E): CB 29.769 29.769 29.712 0.057 RESID 25 (E): H 8.569 8.569 8.943 -0.374 RESID 26 (D): N 117.111 117.111 114.980 2.131 RESID 26 (D): HA 4.569 4.569 4.825 -0.256 RESID 26 (D): C 173.265 173.265 175.606 -2.341 RESID 26 (D): CA 54.061 54.061 53.769 0.292 RESID 26 (D): CB 40.742 40.742 40.786 -0.044 RESID 26 (D): H 8.139 8.139 8.070 0.069 RESID 27 (E): N 118.932 118.932 120.293 -1.361 RESID 27 (E): HA 4.239 4.239 4.333 -0.094 RESID 27 (E): C 172.838 172.838 176.962 -4.124 RESID 27 (E): CA 56.645 56.645 57.855 -1.210 RESID 27 (E): CB 30.703 30.703 30.421 0.282 RESID 27 (E): H 7.859 7.859 8.218 -0.359 RESID 28 (L): N 121.726 121.726 119.992 1.734 RESID 28 (L): HA 4.570 4.570 3.882 0.688 RESID 28 (L): C 172.438 172.438 175.824 -3.386 RESID 28 (L): CA 54.503 54.503 55.325 -0.822 RESID 28 (L): CB 43.342 43.342 42.318 1.024 RESID 28 (L): H 7.671 7.671 8.022 -0.351 RESID 29 (D): N 126.685 126.685 121.795 4.890 RESID 29 (D): HA 4.822 4.822 4.743 0.079 RESID 29 (D): C 173.732 173.732 176.918 -3.186 RESID 29 (D): CA 52.855 52.855 52.846 0.009 RESID 29 (D): CB 43.124 43.124 44.109 -0.985 RESID 29 (D): H 8.950 8.950 7.932 1.018 RESID 30 (D): N 120.317 120.317 119.844 0.473 RESID 30 (D): HA 4.247 4.247 4.381 -0.134 RESID 30 (D): C 172.143 172.143 176.430 -4.287 RESID 30 (D): CA 57.352 57.352 56.685 0.667 RESID 30 (D): CB 40.160 40.160 41.399 -1.239 RESID 30 (D): H 8.500 8.500 8.662 -0.162 RESID 31 (Q): N 111.109 111.109 115.640 -4.531 RESID 31 (Q): HA 4.590 4.590 4.770 -0.180 RESID 31 (Q): C 174.343 174.343 175.644 -1.301 RESID 31 (Q): CA 54.437 54.437 54.542 -0.105 RESID 31 (Q): CB 30.038 30.038 29.930 0.108 RESID 31 (Q): H 8.234 8.234 7.814 0.420 RESID 32 (T): N 123.333 123.333 119.829 3.504 RESID 32 (T): HA 3.856 3.856 4.238 -0.382 RESID 32 (T): CA 62.805 62.805 63.362 -0.557 RESID 32 (T): CB 69.907 69.907 68.774 1.133 RESID 32 (T): H 7.663 7.663 7.375 0.288 RESID 33 (P): HA 4.823 4.823 4.698 0.125 RESID 33 (P): C 172.190 172.190 177.386 -5.196 RESID 33 (P): CA 61.670 61.670 62.908 -1.238 RESID 33 (P): CB 29.880 29.880 31.628 -1.748 RESID 34 (L): N 126.562 126.562 124.180 2.382 RESID 34 (L): HA 3.820 3.820 3.805 0.015 RESID 34 (L): C 176.590 176.590 178.436 -1.846 RESID 34 (L): CA 57.808 57.808 57.892 -0.084 RESID 34 (L): CB 42.569 42.569 41.513 1.056 RESID 34 (L): H 7.988 7.988 8.125 -0.137 RESID 35 (L): N 117.687 117.687 117.505 0.182 RESID 35 (L): HA 4.539 4.539 4.118 0.421 RESID 35 (L): C 178.411 178.411 179.476 -1.065 RESID 35 (L): CA 56.531 56.531 57.258 -0.727 RESID 35 (L): CB 41.338 41.338 41.619 -0.281 RESID 35 (L): H 8.184 8.184 7.426 0.758 RESID 36 (E): N 121.488 121.488 120.146 1.342 RESID 36 (E): HA 4.118 4.118 4.173 -0.055 RESID 36 (E): C 175.984 175.984 178.232 -2.248 RESID 36 (E): CA 59.264 59.264 59.099 0.165 RESID 36 (E): CB 29.608 29.608 29.376 0.232 RESID 36 (E): H 7.857 7.857 8.053 -0.196 RESID 37 (W): N 115.319 115.319 117.631 -2.312 RESID 37 (W): HA 4.950 4.950 4.637 0.313 RESID 37 (W): C 174.270 174.270 177.156 -2.886 RESID 37 (W): CA 56.075 56.075 58.714 -2.639 RESID 37 (W): CB 29.050 29.050 29.710 -0.660 RESID 37 (W): H 8.180 8.180 8.036 0.144 RESID 38 (G): N 106.793 106.793 107.419 -0.626 RESID 38 (G): C 171.784 171.784 175.575 -3.791 RESID 38 (G): CA 46.275 46.275 46.080 0.195 RESID 38 (G): H 7.704 7.704 7.647 0.057 RESID 39 (I): N 120.597 120.597 113.699 6.898 RESID 39 (I): HA 3.753 3.753 4.250 -0.497 RESID 39 (I): C 174.148 174.148 175.230 -1.082 RESID 39 (I): CA 63.934 63.934 61.905 2.029 RESID 39 (I): CB 38.673 38.673 38.506 0.167 RESID 39 (I): H 7.697 7.697 7.661 0.036 RESID 40 (L): N 115.102 115.102 122.223 -7.121 RESID 40 (L): HA 4.934 4.934 4.475 0.459 RESID 40 (L): C 172.286 172.286 175.487 -3.201 RESID 40 (L): CA 52.249 52.249 54.035 -1.786 RESID 40 (L): CB 43.454 43.454 40.953 2.501 RESID 40 (L): H 7.307 7.307 7.616 -0.309 RESID 41 (N): N 117.306 117.306 121.959 -4.653 RESID 41 (N): HA 4.589 4.589 4.872 -0.283 RESID 41 (N): C 171.807 171.807 174.878 -3.071 RESID 41 (N): CA 52.017 52.017 52.438 -0.421 RESID 41 (N): CB 39.872 39.872 41.289 -1.417 RESID 41 (N): H 8.466 8.466 8.536 -0.070 RESID 42 (S): N 113.236 113.236 115.667 -2.431 RESID 42 (S): HA 4.116 4.116 4.327 -0.211 RESID 42 (S): C 171.631 171.631 176.037 -4.406 RESID 42 (S): CA 60.951 60.951 60.649 0.302 RESID 42 (S): CB 65.868 65.868 63.013 2.855 RESID 42 (S): H 9.138 9.138 8.606 0.532 RESID 43 (M): N 118.797 118.797 119.276 -0.479 RESID 43 (M): HA 4.467 4.467 4.404 0.063 RESID 43 (M): CA 57.429 57.429 57.575 -0.145 RESID 43 (M): CB 32.494 32.494 31.808 0.685 RESID 43 (M): H 8.292 8.292 8.195 0.097 RESID 44 (N): N 117.701 117.701 118.524 -0.823 RESID 44 (N): HA 4.686 4.686 4.618 0.068 RESID 44 (N): C 175.889 175.889 177.039 -1.150 RESID 44 (N): CA 53.826 53.826 55.202 -1.376 RESID 44 (N): CB 38.484 38.484 38.101 0.383 RESID 44 (N): H 8.299 8.299 7.870 0.429 RESID 45 (I): N 122.124 122.124 121.634 0.490 RESID 45 (I): HA 3.783 3.783 3.822 -0.039 RESID 45 (I): C 174.370 174.370 177.050 -2.680 RESID 45 (I): CA 64.892 64.892 64.110 0.782 RESID 45 (I): CB 37.778 37.778 37.900 -0.122 RESID 45 (I): H 8.417 8.417 7.808 0.609 RESID 46 (V): N 120.176 120.176 118.629 1.547 RESID 46 (V): HA 3.714 3.714 3.747 -0.033 RESID 46 (V): C 175.129 175.129 177.738 -2.609 RESID 46 (V): CA 66.227 66.227 66.919 -0.692 RESID 46 (V): CB 31.294 31.294 31.317 -0.023 RESID 46 (V): H 7.394 7.394 7.771 -0.377 RESID 47 (K): N 118.640 118.640 119.230 -0.590 RESID 47 (K): HA 4.005 4.005 4.201 -0.196 RESID 47 (K): CA 60.033 60.033 59.375 0.658 RESID 47 (K): CB 32.093 32.093 32.069 0.024 RESID 47 (K): H 7.221 7.221 7.548 -0.327 RESID 48 (L): N 119.812 119.812 120.996 -1.184 RESID 48 (L): HA 4.261 4.261 4.125 0.136 RESID 48 (L): C 175.105 175.105 178.590 -3.485 RESID 48 (L): CA 57.717 57.717 58.049 -0.332 RESID 48 (L): CB 41.683 41.683 41.926 -0.243 RESID 48 (L): H 7.812 7.812 7.563 0.249 RESID 49 (M): N 118.031 118.031 117.914 0.117 RESID 49 (M): HA 3.919 3.919 4.037 -0.118 RESID 49 (M): C 176.673 176.673 179.021 -2.348 RESID 49 (M): CA 60.304 60.304 59.739 0.565 RESID 49 (M): CB 33.071 33.071 32.556 0.515 RESID 49 (M): H 8.583 8.583 7.937 0.646 RESID 50 (V): N 122.370 122.370 115.410 6.960 RESID 50 (V): HA 3.497 3.497 3.694 -0.197 RESID 50 (V): C 173.639 173.639 177.358 -3.719 RESID 50 (V): CA 67.182 67.182 65.808 1.374 RESID 50 (V): CB 31.551 31.551 31.400 0.151 RESID 50 (V): H 8.246 8.246 7.845 0.401 RESID 51 (Y): N 121.444 121.444 122.345 -0.901 RESID 51 (Y): HA 4.110 4.110 3.996 0.114 RESID 51 (Y): C 174.688 174.688 177.306 -2.618 RESID 51 (Y): CA 61.795 61.795 61.778 0.017 RESID 51 (Y): CB 38.036 38.036 38.347 -0.311 RESID 51 (Y): H 7.774 7.774 7.383 0.391 RESID 52 (I): N 118.347 118.347 117.863 0.484 RESID 52 (I): HA 3.283 3.283 3.567 -0.284 RESID 52 (I): C 175.421 175.421 178.273 -2.852 RESID 52 (I): CA 65.477 65.477 64.897 0.580 RESID 52 (I): CB 38.703 38.703 37.540 1.163 RESID 52 (I): H 8.388 8.388 8.237 0.151 RESID 53 (R): N 121.323 121.323 120.871 0.452 RESID 53 (R): HA 3.920 3.920 3.986 -0.066 RESID 53 (R): C 176.463 176.463 178.078 -1.615 RESID 53 (R): CA 59.458 59.458 59.921 -0.463 RESID 53 (R): CB 30.296 30.296 29.996 0.300 RESID 53 (R): H 7.831 7.831 8.028 -0.197 RESID 54 (D): N 119.945 119.945 118.280 1.665 RESID 54 (D): HA 4.319 4.319 4.518 -0.199 RESID 54 (D): C 175.314 175.314 177.999 -2.685 RESID 54 (D): CA 57.126 57.126 56.422 0.704 RESID 54 (D): CB 40.074 40.074 40.618 -0.544 RESID 54 (D): H 8.760 8.760 7.634 1.126 RESID 55 (E): N 117.530 117.530 119.106 -1.576 RESID 55 (E): HA 4.239 4.239 4.105 0.134 RESID 55 (E): C 175.224 175.224 177.891 -2.667 RESID 55 (E): CA 56.852 56.852 57.689 -0.837 RESID 55 (E): CB 29.329 29.329 29.568 -0.239 RESID 55 (E): H 8.701 8.701 7.882 0.819 RESID 56 (M): N 113.874 113.874 116.377 -2.503 RESID 56 (M): HA 4.566 4.566 4.378 0.188 RESID 56 (M): C 173.968 173.968 176.964 -2.996 RESID 56 (M): CA 55.539 55.539 54.675 0.864 RESID 56 (M): CB 34.094 34.094 33.450 0.644 RESID 56 (M): H 7.464 7.464 7.673 -0.209 RESID 57 (G): N 107.900 107.900 106.368 1.532 RESID 57 (G): C 171.496 171.496 174.048 -2.552 RESID 57 (G): CA 46.561 46.561 45.135 1.426 RESID 57 (G): H 7.291 7.291 7.853 -0.562 RESID 58 (V): N 117.126 117.126 119.343 -2.217 RESID 58 (V): HA 4.283 4.283 4.241 0.042 RESID 58 (V): C 171.116 171.116 174.878 -3.762 RESID 58 (V): CA 60.487 60.487 60.813 -0.326 RESID 58 (V): CB 34.837 34.837 33.601 1.236 RESID 58 (V): H 6.970 6.970 7.603 -0.633 RESID 59 (S): N 122.188 122.188 121.897 0.291 RESID 59 (S): HA 4.432 4.432 4.502 -0.070 RESID 59 (S): C 170.766 170.766 174.221 -3.455 RESID 59 (S): CA 56.563 56.563 56.632 -0.069 RESID 59 (S): CB 63.106 63.106 63.761 -0.655 RESID 59 (S): H 8.609 8.609 8.387 0.222 RESID 60 (I): N 128.230 128.230 129.864 -1.634 RESID 60 (I): HA 4.033 4.033 4.280 -0.247 RESID 60 (I): CA 58.127 58.127 57.743 0.383 RESID 60 (I): CB 38.217 38.217 37.601 0.616 RESID 60 (I): H 8.257 8.257 8.283 -0.026 RESID 61 (P): HA 4.501 4.501 4.646 -0.145 RESID 61 (P): CA 62.352 62.352 62.194 0.158 RESID 61 (P): CB 32.469 32.469 32.769 -0.300 RESID 62 (S): HA 4.058 4.058 4.250 -0.192 RESID 62 (S): C 173.269 173.269 176.615 -3.346 RESID 62 (S): CA 61.511 61.511 61.821 -0.310 RESID 62 (S): CB 62.646 62.646 62.668 -0.022 RESID 63 (T): N 110.178 110.178 115.826 -5.648 RESID 63 (T): HA 4.066 4.066 4.280 -0.214 RESID 63 (T): C 172.917 172.917 175.322 -2.405 RESID 63 (T): CA 63.007 63.007 63.994 -0.987 RESID 63 (T): CB 69.323 69.323 68.794 0.529 RESID 63 (T): H 7.307 7.307 8.368 -1.061 RESID 64 (H): N 121.862 121.862 119.269 2.593 RESID 64 (H): HA 4.495 4.495 4.760 -0.265 RESID 64 (H): C 171.495 171.495 174.994 -3.499 RESID 64 (H): CA 56.203 56.203 56.471 -0.268 RESID 64 (H): CB 29.814 29.814 30.725 -0.911 RESID 64 (H): H 8.132 8.132 7.653 0.479 RESID 65 (I): N 118.536 118.536 122.221 -3.685 RESID 65 (I): HA 4.165 4.165 4.027 0.138 RESID 65 (I): C 172.049 172.049 175.895 -3.846 RESID 65 (I): CA 60.576 60.576 60.741 -0.165 RESID 65 (I): CB 35.561 35.561 34.855 0.706 RESID 65 (I): H 7.223 7.223 7.362 -0.139 RESID 66 (T): N 114.529 114.529 118.114 -3.585 RESID 66 (T): HA 4.635 4.635 4.677 -0.042 RESID 66 (T): C 172.176 172.176 175.343 -3.167 RESID 66 (T): CA 59.827 59.827 60.299 -0.472 RESID 66 (T): CB 70.679 70.679 72.155 -1.476 RESID 66 (T): H 7.943 7.943 8.170 -0.227 RESID 67 (G): N 109.454 109.454 108.173 1.281 RESID 67 (G): C 172.080 172.080 174.955 -2.875 RESID 67 (G): CA 47.245 47.245 45.527 1.718 RESID 67 (G): H 8.736 8.736 8.752 -0.016 RESID 68 (K): N 118.551 118.551 118.651 -0.100 RESID 68 (K): HA 3.851 3.851 4.045 -0.194 RESID 68 (K): C 174.455 174.455 177.513 -3.058 RESID 68 (K): CA 58.697 58.697 58.287 0.410 RESID 68 (K): CB 32.350 32.350 32.354 -0.004 RESID 68 (K): H 7.968 7.968 7.713 0.255 RESID 69 (Y): N 115.203 115.203 114.920 0.283 RESID 69 (Y): HA 4.213 4.213 4.425 -0.212 RESID 69 (Y): C 171.772 171.772 176.225 -4.453 RESID 69 (Y): CA 59.212 59.212 58.775 0.437 RESID 69 (Y): CB 38.555 38.555 39.111 -0.556 RESID 69 (Y): H 6.826 6.826 7.294 -0.468 RESID 70 (F): N 112.140 112.140 114.618 -2.478 RESID 70 (F): HA 4.629 4.629 4.659 -0.030 RESID 70 (F): C 171.998 171.998 176.076 -4.078 RESID 70 (F): CA 57.245 57.245 58.461 -1.216 RESID 70 (F): CB 40.329 40.329 38.991 1.338 RESID 70 (F): H 7.327 7.327 7.811 -0.484 RESID 71 (K): N 113.603 113.603 120.656 -7.053 RESID 71 (K): HA 3.875 3.875 4.074 -0.199 RESID 71 (K): C 172.963 172.963 175.959 -2.996 RESID 71 (K): CA 59.667 59.667 59.140 0.527 RESID 71 (K): CB 33.074 33.074 33.039 0.035 RESID 71 (K): H 6.925 6.925 7.792 -0.867 RESID 72 (D): N 110.434 110.434 112.299 -1.865 RESID 72 (D): HA 4.441 4.441 4.907 -0.466 RESID 72 (D): C 172.750 172.750 175.781 -3.031 RESID 72 (D): CA 52.378 52.378 52.192 0.186 RESID 72 (D): CB 42.426 42.426 43.905 -1.479 RESID 72 (D): H 7.363 7.363 7.470 -0.107 RESID 73 (L): N 120.273 120.273 119.906 0.367 RESID 73 (L): HA 3.920 3.920 4.034 -0.114 RESID 73 (L): C 176.648 176.648 178.134 -1.486 RESID 73 (L): CA 58.120 58.120 57.705 0.415 RESID 73 (L): CB 42.574 42.574 42.265 0.309 RESID 73 (L): H 9.983 9.983 8.428 1.555 RESID 74 (N): N 119.506 119.506 118.068 1.438 RESID 74 (N): HA 4.405 4.405 4.432 -0.027 RESID 74 (N): C 174.659 174.659 177.299 -2.640 RESID 74 (N): CA 56.287 56.287 56.348 -0.061 RESID 74 (N): CB 37.579 37.579 38.088 -0.509 RESID 74 (N): H 7.893 7.893 8.053 -0.160 RESID 75 (A): N 125.068 125.068 123.444 1.624 RESID 75 (A): HA 4.097 4.097 4.179 -0.082 RESID 75 (A): C 177.809 177.809 179.978 -2.169 RESID 75 (A): CA 55.365 55.365 54.740 0.625 RESID 75 (A): CB 18.572 18.572 18.156 0.416 RESID 75 (A): H 8.951 8.951 8.383 0.568 RESID 76 (I): N 119.561 119.561 118.616 0.945 RESID 76 (I): HA 3.615 3.615 3.755 -0.140 RESID 76 (I): C 175.344 175.344 178.136 -2.792 RESID 76 (I): CA 65.272 65.272 63.711 1.561 RESID 76 (I): CB 39.056 39.056 36.923 2.132 RESID 76 (I): H 8.386 8.386 8.096 0.290 RESID 77 (S): N 114.090 114.090 115.614 -1.524 RESID 77 (S): HA 3.878 3.878 4.146 -0.268 RESID 77 (S): C 173.592 173.592 176.782 -3.190 RESID 77 (S): CA 62.733 62.733 61.806 0.928 RESID 77 (S): CB 62.864 62.864 63.253 -0.389 RESID 77 (S): H 8.250 8.250 7.802 0.448 RESID 78 (R): N 121.670 121.670 120.273 1.397 RESID 78 (R): HA 4.129 4.129 4.121 0.008 RESID 78 (R): C 176.111 176.111 178.389 -2.278 RESID 78 (R): CA 59.328 59.328 59.252 0.076 RESID 78 (R): CB 29.814 29.814 29.574 0.240 RESID 78 (R): H 8.086 8.086 8.322 -0.236 RESID 79 (T): N 118.928 118.928 114.285 4.643 RESID 79 (T): HA 4.525 4.525 4.234 0.291 RESID 79 (T): C 173.364 173.364 176.037 -2.673 RESID 79 (T): CA 68.289 68.289 65.086 3.203 RESID 79 (T): CB 67.268 67.268 68.437 -1.169 RESID 79 (T): H 8.351 8.351 7.459 0.892 RESID 80 (V): N 120.643 120.643 122.384 -1.741 RESID 80 (V): HA 3.339 3.339 3.514 -0.175 RESID 80 (V): C 174.438 174.438 177.733 -3.295 RESID 80 (V): CA 67.603 67.603 67.028 0.575 RESID 80 (V): CB 31.532 31.532 31.454 0.078 RESID 80 (V): H 8.242 8.242 7.793 0.449 RESID 81 (E): N 118.067 118.067 118.005 0.062 RESID 81 (E): HA 3.943 3.943 3.903 0.040 RESID 81 (E): C 176.961 176.961 179.128 -2.167 RESID 81 (E): CA 59.974 59.974 59.469 0.505 RESID 81 (E): CB 29.817 29.817 29.084 0.733 RESID 81 (E): H 8.296 8.296 8.096 0.200 RESID 82 (Q): N 119.947 119.947 120.035 -0.088 RESID 82 (Q): HA 4.110 4.110 4.065 0.045 RESID 82 (Q): C 176.023 176.023 178.242 -2.219 RESID 82 (Q): CA 58.991 58.991 58.484 0.507 RESID 82 (Q): CB 28.136 28.136 28.083 0.053 RESID 82 (Q): H 8.444 8.444 7.511 0.933 RESID 83 (L): N 119.916 119.916 119.607 0.309 RESID 83 (L): HA 4.075 4.075 3.933 0.142 RESID 83 (L): C 177.753 177.753 178.682 -0.929 RESID 83 (L): CA 57.453 57.453 57.540 -0.087 RESID 83 (L): CB 41.673 41.673 41.357 0.316 RESID 83 (L): H 8.149 8.149 8.102 0.047 RESID 84 (K): N 121.059 121.059 119.933 1.126 RESID 84 (K): HA 3.951 3.951 3.892 0.059 RESID 84 (K): C 176.055 176.055 178.757 -2.702 RESID 84 (K): CA 59.328 59.328 59.647 -0.319 RESID 84 (K): CB 32.291 32.291 32.191 0.100 RESID 84 (K): H 8.373 8.373 8.049 0.324 RESID 85 (A): N 122.134 122.134 122.018 0.116 RESID 85 (A): HA 4.188 4.188 4.074 0.114 RESID 85 (A): C 177.240 177.240 179.897 -2.657 RESID 85 (A): CA 54.423 54.423 55.225 -0.802 RESID 85 (A): CB 18.193 18.193 18.039 0.154 RESID 85 (A): H 7.854 7.854 7.833 0.021 RESID 86 (E): N 117.813 117.813 118.650 -0.837 RESID 86 (E): HA 4.115 4.115 3.969 0.146 RESID 86 (E): C 175.547 175.547 179.306 -3.759 RESID 86 (E): CA 58.199 58.199 59.072 -0.873 RESID 86 (E): CB 29.841 29.841 29.167 0.674 RESID 86 (E): H 8.059 8.059 8.218 -0.159 RESID 87 (S): N 114.771 114.771 115.332 -0.561 RESID 87 (S): HA 4.362 4.362 4.230 0.132 RESID 87 (S): C 172.405 172.405 176.537 -4.132 RESID 87 (S): CA 59.806 59.806 61.131 -1.325 RESID 87 (S): CB 63.528 63.528 62.870 0.658 RESID 87 (S): H 7.908 7.908 8.041 -0.133 RESID 88 (A): N 124.277 124.277 123.703 0.574 RESID 88 (A): HA 4.284 4.284 4.201 0.083 RESID 88 (A): C 175.489 175.489 178.917 -3.428 RESID 88 (A): CA 53.087 53.087 54.534 -1.447 RESID 88 (A): CB 18.792 18.792 18.849 -0.057 RESID 88 (A): H 7.812 7.812 7.673 0.139 RESID 89 (L): N 119.411 119.411 118.433 0.978 RESID 89 (L): HA 4.219 4.219 4.228 -0.009 RESID 89 (L): C 175.025 175.025 177.869 -2.844 RESID 89 (L): CA 55.608 55.608 55.384 0.224 RESID 89 (L): CB 42.213 42.213 42.206 0.007 RESID 89 (L): H 7.769 7.769 7.999 -0.230 N HA C CA CB H RESID 3 (G): 0.541 ----- -2.755 0.784 ----- -0.009 RESID 4 (E): 0.093 0.125 -3.329 -0.530 0.647 -0.588 RESID 5 (E): 2.039 0.049 -2.932 -0.192 0.491 -0.434 RESID 6 (V): 0.497 -0.216 -2.791 1.312 0.723 0.471 RESID 7 (K): -1.186 -0.168 -3.734 0.353 -0.128 0.594 RESID 8 (E): -1.336 0.104 -2.524 -0.670 0.482 -0.359 RESID 9 (K): -0.743 -0.098 -1.828 0.407 -0.087 0.775 RESID 10 (I): 0.310 -0.090 -3.509 0.695 -0.466 0.117 RESID 11 (R): 1.362 -0.379 -3.495 1.754 1.028 0.518 RESID 12 (R): -3.385 -0.155 -3.511 0.262 -0.193 0.145 RESID 13 (Y): -0.916 -0.039 -2.476 0.918 0.649 0.120 RESID 14 (I): -1.610 -0.176 -1.794 0.247 0.081 -0.044 RESID 15 (M): -0.722 -0.190 -3.239 0.610 0.581 0.814 RESID 16 (E): -1.875 -0.119 -3.211 0.212 0.600 1.255 RESID 17 (D): -1.660 0.148 -3.661 -0.133 1.473 0.245 RESID 18 (L): -4.487 0.376 -2.241 -0.693 -1.622 -0.069 RESID 19 (I): 5.416 -0.359 -1.237 3.157 -3.091 0.248 RESID 20 (G): -0.918 ----- ----- -0.565 ----- -0.317 RESID 21 (P): ----- -0.148 -2.094 0.729 0.013 ----- RESID 22 (S): -0.932 -0.083 -2.044 0.915 0.454 0.232 RESID 23 (A): 2.287 -0.369 -0.691 1.263 -0.306 0.700 RESID 24 (K): -1.859 0.137 -3.534 -0.442 0.002 0.159 RESID 25 (E): -0.087 0.130 -2.441 -1.596 0.057 -0.374 RESID 26 (D): 2.131 -0.256 -2.341 0.292 -0.044 0.069 RESID 27 (E): -1.361 -0.094 -4.124 -1.210 0.282 -0.359 RESID 28 (L): 1.734 0.688 -3.386 -0.822 1.024 -0.351 RESID 29 (D): 4.890 0.079 -3.186 0.009 -0.985 1.018 RESID 30 (D): 0.473 -0.134 -4.287 0.667 -1.239 -0.162 RESID 31 (Q): -4.531 -0.180 -1.301 -0.105 0.108 0.420 RESID 32 (T): 3.504 -0.382 ----- -0.557 1.133 0.288 RESID 33 (P): ----- 0.125 -5.196 -1.238 -1.748 ----- RESID 34 (L): 2.382 0.015 -1.846 -0.084 1.056 -0.137 RESID 35 (L): 0.182 0.421 -1.065 -0.727 -0.281 0.758 RESID 36 (E): 1.342 -0.055 -2.248 0.165 0.232 -0.196 RESID 37 (W): -2.312 0.313 -2.886 -2.639 -0.660 0.144 RESID 38 (G): -0.626 ----- -3.791 0.195 ----- 0.057 RESID 39 (I): 6.898 -0.497 -1.082 2.029 0.167 0.036 RESID 40 (L): -7.121 0.459 -3.201 -1.786 2.501 -0.309 RESID 41 (N): -4.653 -0.283 -3.071 -0.421 -1.417 -0.070 RESID 42 (S): -2.431 -0.211 -4.406 0.302 2.855 0.532 RESID 43 (M): -0.479 0.063 ----- -0.145 0.685 0.097 RESID 44 (N): -0.823 0.068 -1.150 -1.376 0.383 0.429 RESID 45 (I): 0.490 -0.039 -2.680 0.782 -0.122 0.609 RESID 46 (V): 1.547 -0.033 -2.609 -0.692 -0.023 -0.377 RESID 47 (K): -0.590 -0.196 ----- 0.658 0.024 -0.327 RESID 48 (L): -1.184 0.136 -3.485 -0.332 -0.243 0.249 RESID 49 (M): 0.117 -0.118 -2.348 0.565 0.515 0.646 RESID 50 (V): 6.960 -0.197 -3.719 1.374 0.151 0.401 RESID 51 (Y): -0.901 0.114 -2.618 0.017 -0.311 0.391 RESID 52 (I): 0.484 -0.284 -2.852 0.580 1.163 0.151 RESID 53 (R): 0.452 -0.066 -1.615 -0.463 0.300 -0.197 RESID 54 (D): 1.665 -0.199 -2.685 0.704 -0.544 1.126 RESID 55 (E): -1.576 0.134 -2.667 -0.837 -0.239 0.819 RESID 56 (M): -2.503 0.188 -2.996 0.864 0.644 -0.209 RESID 57 (G): 1.532 ----- -2.552 1.426 ----- -0.562 RESID 58 (V): -2.217 0.042 -3.762 -0.326 1.236 -0.633 RESID 59 (S): 0.291 -0.070 -3.455 -0.069 -0.655 0.222 RESID 60 (I): -1.634 -0.247 ----- 0.383 0.616 -0.026 RESID 61 (P): ----- -0.145 ----- 0.158 -0.300 ----- RESID 62 (S): ----- -0.192 -3.346 -0.310 -0.022 ----- RESID 63 (T): -5.648 -0.214 -2.405 -0.987 0.529 -1.061 RESID 64 (H): 2.593 -0.265 -3.499 -0.268 -0.911 0.479 RESID 65 (I): -3.685 0.138 -3.846 -0.165 0.706 -0.139 RESID 66 (T): -3.585 -0.042 -3.167 -0.472 -1.476 -0.227 RESID 67 (G): 1.281 ----- -2.875 1.718 ----- -0.016 RESID 68 (K): -0.100 -0.194 -3.058 0.410 -0.004 0.255 RESID 69 (Y): 0.283 -0.212 -4.453 0.437 -0.556 -0.468 RESID 70 (F): -2.478 -0.030 -4.078 -1.216 1.338 -0.484 RESID 71 (K): -7.053 -0.199 -2.996 0.527 0.035 -0.867 RESID 72 (D): -1.865 -0.466 -3.031 0.186 -1.479 -0.107 RESID 73 (L): 0.367 -0.114 -1.486 0.415 0.309 1.555 RESID 74 (N): 1.438 -0.027 -2.640 -0.061 -0.509 -0.160 RESID 75 (A): 1.624 -0.082 -2.169 0.625 0.416 0.568 RESID 76 (I): 0.945 -0.140 -2.792 1.561 2.132 0.290 RESID 77 (S): -1.524 -0.268 -3.190 0.928 -0.389 0.448 RESID 78 (R): 1.397 0.008 -2.278 0.076 0.240 -0.236 RESID 79 (T): 4.643 0.291 -2.673 3.203 -1.169 0.892 RESID 80 (V): -1.741 -0.175 -3.295 0.575 0.078 0.449 RESID 81 (E): 0.062 0.040 -2.167 0.505 0.733 0.200 RESID 82 (Q): -0.088 0.045 -2.219 0.507 0.053 0.933 RESID 83 (L): 0.309 0.142 -0.929 -0.087 0.316 0.047 RESID 84 (K): 1.126 0.059 -2.702 -0.319 0.100 0.324 RESID 85 (A): 0.116 0.114 -2.657 -0.802 0.154 0.021 RESID 86 (E): -0.837 0.146 -3.759 -0.873 0.674 -0.159 RESID 87 (S): -0.561 0.132 -4.132 -1.325 0.658 -0.133 RESID 88 (A): 0.574 0.083 -3.428 -1.447 -0.057 0.139 RESID 89 (L): 0.978 -0.009 -2.844 0.224 0.007 -0.230 DATA CS_STAT_INFO N RMS: 2.547 ppm Count: 83 Average Difference: 0.223 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 93 Average Difference: 0.038 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 2.953 ppm Count: 82 Average Difference: 2.811 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 88 Average Difference: -0.111 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 0.934 ppm Count: 83 Average Difference: -0.086 +/- 0.935 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 83 Average Difference: -0.133 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.654 0.050 RESID 2 (D): C 173.822 173.822 177.740 -3.918 RESID 2 (D): CA 54.130 54.130 54.529 -0.399 RESID 2 (D): CB 41.601 41.601 42.434 -0.833 RESID 3 (G): N 109.376 109.376 108.536 0.840 RESID 3 (G): C 172.786 172.786 176.197 -3.411 RESID 3 (G): CA 46.704 46.704 47.968 -1.264 RESID 3 (G): H 8.712 8.712 8.917 -0.205 RESID 4 (E): N 120.623 120.623 120.085 0.538 RESID 4 (E): HA 4.207 4.207 4.194 0.013 RESID 4 (E): C 175.198 175.198 179.226 -4.028 RESID 4 (E): CA 58.159 58.159 59.096 -0.937 RESID 4 (E): CB 29.793 29.793 28.878 0.915 RESID 4 (E): H 8.280 8.280 8.877 -0.597 RESID 5 (E): N 121.684 121.684 120.595 1.089 RESID 5 (E): HA 4.173 4.173 4.088 0.085 RESID 5 (E): C 175.720 175.720 179.257 -3.537 RESID 5 (E): CA 58.648 58.648 59.073 -0.425 RESID 5 (E): CB 29.819 29.819 29.390 0.429 RESID 5 (E): H 8.254 8.254 7.659 0.595 RESID 6 (V): N 120.195 120.195 120.340 -0.145 RESID 6 (V): HA 3.594 3.594 3.708 -0.114 RESID 6 (V): C 174.638 174.638 177.098 -2.460 RESID 6 (V): CA 66.621 66.621 66.097 0.524 RESID 6 (V): CB 32.041 32.041 31.878 0.163 RESID 6 (V): H 8.137 8.137 8.346 -0.209 RESID 7 (K): N 118.688 118.688 118.804 -0.116 RESID 7 (K): HA 3.776 3.776 3.935 -0.159 RESID 7 (K): C 175.192 175.192 178.907 -3.715 RESID 7 (K): CA 60.903 60.903 60.184 0.719 RESID 7 (K): CB 32.251 32.251 32.121 0.130 RESID 7 (K): H 8.099 8.099 7.449 0.650 RESID 8 (E): N 117.138 117.138 119.722 -2.584 RESID 8 (E): HA 4.188 4.188 4.101 0.087 RESID 8 (E): C 176.405 176.405 178.844 -2.439 RESID 8 (E): CA 58.635 58.635 59.130 -0.495 RESID 8 (E): CB 29.149 29.149 29.133 0.016 RESID 8 (E): H 7.875 7.875 8.266 -0.391 RESID 9 (K): N 119.639 119.639 119.641 -0.002 RESID 9 (K): HA 4.072 4.072 4.157 -0.085 RESID 9 (K): C 177.376 177.376 179.283 -1.907 RESID 9 (K): CA 59.994 59.994 59.758 0.235 RESID 9 (K): CB 32.471 32.471 32.628 -0.157 RESID 9 (K): H 8.102 8.102 7.897 0.205 RESID 10 (I): N 119.456 119.456 118.992 0.464 RESID 10 (I): HA 3.713 3.713 3.771 -0.058 RESID 10 (I): C 174.153 174.153 177.877 -3.724 RESID 10 (I): CA 65.549 65.549 64.872 0.677 RESID 10 (I): CB 37.522 37.522 37.921 -0.399 RESID 10 (I): H 8.210 8.210 8.159 0.051 RESID 11 (R): N 121.172 121.172 119.246 1.926 RESID 11 (R): HA 3.608 3.608 4.092 -0.484 RESID 11 (R): C 174.925 174.925 178.535 -3.610 RESID 11 (R): CA 60.617 60.617 58.809 1.808 RESID 11 (R): CB 30.480 30.480 29.331 1.149 RESID 11 (R): H 8.851 8.851 8.323 0.528 RESID 12 (R): N 116.578 116.578 120.100 -3.522 RESID 12 (R): HA 3.935 3.935 4.171 -0.236 RESID 12 (R): C 174.817 174.817 178.285 -3.468 RESID 12 (R): CA 59.162 59.162 57.692 1.470 RESID 12 (R): CB 29.476 29.476 29.310 0.166 RESID 12 (R): H 8.126 8.126 7.740 0.386 RESID 13 (Y): N 119.994 119.994 121.724 -1.730 RESID 13 (Y): HA 4.047 4.047 4.093 -0.046 RESID 13 (Y): C 175.273 175.273 177.890 -2.617 RESID 13 (Y): CA 61.856 61.856 61.097 0.759 RESID 13 (Y): CB 38.459 38.459 37.575 0.884 RESID 13 (Y): H 7.758 7.758 7.825 -0.067 RESID 14 (I): N 117.754 117.754 119.342 -1.588 RESID 14 (I): HA 3.239 3.239 3.440 -0.201 RESID 14 (I): C 175.425 175.425 177.126 -1.701 RESID 14 (I): CA 65.826 65.826 65.431 0.395 RESID 14 (I): CB 37.782 37.782 37.740 0.042 RESID 14 (I): H 8.464 8.464 8.334 0.130 RESID 15 (M): N 116.173 116.173 117.298 -1.125 RESID 15 (M): HA 3.939 3.939 4.123 -0.184 RESID 15 (M): C 174.676 174.676 177.659 -2.983 RESID 15 (M): CA 59.276 59.276 58.802 0.474 RESID 15 (M): CB 32.885 32.885 32.246 0.639 RESID 15 (M): H 8.265 8.265 7.460 0.805 RESID 16 (E): N 116.398 116.398 118.443 -2.045 RESID 16 (E): HA 3.980 3.980 4.097 -0.117 RESID 16 (E): C 175.158 175.158 178.363 -3.205 RESID 16 (E): CA 58.767 58.767 58.712 0.055 RESID 16 (E): CB 30.078 30.078 29.809 0.269 RESID 16 (E): H 8.619 8.619 7.713 0.906 RESID 17 (D): N 116.973 116.973 117.879 -0.906 RESID 17 (D): HA 4.591 4.591 4.494 0.097 RESID 17 (D): C 174.240 174.240 177.860 -3.620 RESID 17 (D): CA 55.438 55.438 55.599 -0.161 RESID 17 (D): CB 42.657 42.657 40.953 1.704 RESID 17 (D): H 8.119 8.119 7.829 0.290 RESID 18 (L): N 115.667 115.667 119.874 -4.207 RESID 18 (L): HA 4.488 4.488 4.163 0.325 RESID 18 (L): C 175.062 175.062 177.685 -2.623 RESID 18 (L): CA 56.075 56.075 56.355 -0.280 RESID 18 (L): CB 41.096 41.096 42.625 -1.529 RESID 18 (L): H 7.162 7.162 7.186 -0.024 RESID 19 (I): N 120.763 120.763 117.309 3.454 RESID 19 (I): HA 3.979 3.979 4.194 -0.215 RESID 19 (I): C 174.557 174.557 175.975 -1.418 RESID 19 (I): CA 63.809 63.809 60.859 2.950 RESID 19 (I): CB 38.044 38.044 39.422 -1.378 RESID 19 (I): H 8.017 8.017 8.051 -0.034 RESID 20 (G): N 108.619 108.619 110.724 -2.105 RESID 20 (G): CA 44.560 44.560 45.207 -0.647 RESID 20 (G): H 8.126 8.126 8.344 -0.218 RESID 21 (P): HA 4.385 4.385 4.512 -0.127 RESID 21 (P): C 174.855 174.855 177.690 -2.835 RESID 21 (P): CA 64.406 64.406 63.792 0.614 RESID 21 (P): CB 32.027 32.027 32.028 -0.001 RESID 22 (S): N 114.165 114.165 116.780 -2.615 RESID 22 (S): HA 4.394 4.394 4.422 -0.028 RESID 22 (S): C 171.708 171.708 173.404 -1.696 RESID 22 (S): CA 58.871 58.871 57.733 1.138 RESID 22 (S): CB 63.473 63.473 61.444 2.029 RESID 22 (S): H 8.279 8.279 8.093 0.186 RESID 23 (A): N 125.151 125.151 126.992 -1.841 RESID 23 (A): HA 4.250 4.250 4.495 -0.245 RESID 23 (A): C 174.903 174.903 175.989 -1.086 RESID 23 (A): CA 52.851 52.851 51.447 1.404 RESID 23 (A): CB 19.376 19.376 19.727 -0.351 RESID 23 (A): H 8.040 8.040 7.596 0.444 RESID 24 (K): N 120.823 120.823 121.729 -0.906 RESID 24 (K): HA 4.346 4.346 4.110 0.236 RESID 24 (K): C 174.522 174.522 178.390 -3.868 RESID 24 (K): CA 55.938 55.938 56.383 -0.445 RESID 24 (K): CB 33.187 33.187 33.365 -0.178 RESID 24 (K): H 8.306 8.306 8.023 0.283 RESID 25 (E): N 121.186 121.186 121.270 -0.084 RESID 25 (E): HA 4.114 4.114 4.021 0.093 RESID 25 (E): C 173.808 173.808 176.750 -2.942 RESID 25 (E): CA 58.023 58.023 59.570 -1.547 RESID 25 (E): CB 29.769 29.769 29.411 0.358 RESID 25 (E): H 8.569 8.569 8.976 -0.407 RESID 26 (D): N 117.111 117.111 115.351 1.760 RESID 26 (D): HA 4.569 4.569 4.867 -0.298 RESID 26 (D): C 173.265 173.265 175.757 -2.492 RESID 26 (D): CA 54.061 54.061 53.540 0.521 RESID 26 (D): CB 40.742 40.742 40.678 0.064 RESID 26 (D): H 8.139 8.139 8.165 -0.026 RESID 27 (E): N 118.932 118.932 119.904 -0.972 RESID 27 (E): HA 4.239 4.239 4.296 -0.057 RESID 27 (E): C 172.838 172.838 176.776 -3.938 RESID 27 (E): CA 56.645 56.645 58.328 -1.683 RESID 27 (E): CB 30.703 30.703 30.514 0.189 RESID 27 (E): H 7.859 7.859 8.232 -0.373 RESID 28 (L): N 121.726 121.726 119.294 2.432 RESID 28 (L): HA 4.570 4.570 4.455 0.115 RESID 28 (L): C 172.438 172.438 175.406 -2.968 RESID 28 (L): CA 54.503 54.503 53.973 0.530 RESID 28 (L): CB 43.342 43.342 42.498 0.844 RESID 28 (L): H 7.671 7.671 7.843 -0.172 RESID 29 (D): N 126.685 126.685 122.364 4.321 RESID 29 (D): HA 4.822 4.822 4.779 0.043 RESID 29 (D): C 173.732 173.732 176.490 -2.758 RESID 29 (D): CA 52.855 52.855 53.138 -0.283 RESID 29 (D): CB 43.124 43.124 44.533 -1.409 RESID 29 (D): H 8.950 8.950 8.073 0.877 RESID 30 (D): N 120.317 120.317 120.319 -0.002 RESID 30 (D): HA 4.247 4.247 4.390 -0.143 RESID 30 (D): C 172.143 172.143 176.388 -4.245 RESID 30 (D): CA 57.352 57.352 56.599 0.753 RESID 30 (D): CB 40.160 40.160 41.167 -1.007 RESID 30 (D): H 8.500 8.500 8.711 -0.211 RESID 31 (Q): N 111.109 111.109 116.788 -5.679 RESID 31 (Q): HA 4.590 4.590 4.494 0.096 RESID 31 (Q): C 174.343 174.343 175.336 -0.993 RESID 31 (Q): CA 54.437 54.437 54.326 0.111 RESID 31 (Q): CB 30.038 30.038 29.882 0.156 RESID 31 (Q): H 8.234 8.234 8.033 0.201 RESID 32 (T): N 123.333 123.333 120.410 2.923 RESID 32 (T): HA 3.856 3.856 4.075 -0.219 RESID 32 (T): CA 62.805 62.805 61.922 0.883 RESID 32 (T): CB 69.907 69.907 68.609 1.298 RESID 32 (T): H 7.663 7.663 7.314 0.349 RESID 33 (P): HA 4.823 4.823 4.748 0.075 RESID 33 (P): C 172.190 172.190 177.119 -4.929 RESID 33 (P): CA 61.670 61.670 62.688 -1.018 RESID 33 (P): CB 29.880 29.880 31.209 -1.329 RESID 34 (L): N 126.562 126.562 124.240 2.322 RESID 34 (L): HA 3.820 3.820 3.756 0.064 RESID 34 (L): C 176.590 176.590 178.519 -1.929 RESID 34 (L): CA 57.808 57.808 58.330 -0.522 RESID 34 (L): CB 42.569 42.569 41.511 1.058 RESID 34 (L): H 7.988 7.988 8.315 -0.327 RESID 35 (L): N 117.687 117.687 117.328 0.359 RESID 35 (L): HA 4.539 4.539 4.017 0.522 RESID 35 (L): C 178.411 178.411 179.290 -0.879 RESID 35 (L): CA 56.531 56.531 57.508 -0.977 RESID 35 (L): CB 41.338 41.338 41.565 -0.227 RESID 35 (L): H 8.184 8.184 7.460 0.724 RESID 36 (E): N 121.488 121.488 119.609 1.879 RESID 36 (E): HA 4.118 4.118 4.157 -0.039 RESID 36 (E): C 175.984 175.984 178.326 -2.342 RESID 36 (E): CA 59.264 59.264 59.124 0.140 RESID 36 (E): CB 29.608 29.608 29.521 0.087 RESID 36 (E): H 7.857 7.857 8.056 -0.199 RESID 37 (W): N 115.319 115.319 118.682 -3.363 RESID 37 (W): HA 4.950 4.950 4.582 0.368 RESID 37 (W): C 174.270 174.270 177.399 -3.129 RESID 37 (W): CA 56.075 56.075 58.175 -2.100 RESID 37 (W): CB 29.050 29.050 29.524 -0.474 RESID 37 (W): H 8.180 8.180 8.224 -0.044 RESID 38 (G): N 106.793 106.793 106.421 0.372 RESID 38 (G): C 171.784 171.784 175.245 -3.461 RESID 38 (G): CA 46.275 46.275 45.697 0.578 RESID 38 (G): H 7.704 7.704 7.807 -0.103 RESID 39 (I): N 120.597 120.597 113.675 6.922 RESID 39 (I): HA 3.753 3.753 4.132 -0.379 RESID 39 (I): C 174.148 174.148 175.558 -1.410 RESID 39 (I): CA 63.934 63.934 62.399 1.535 RESID 39 (I): CB 38.673 38.673 38.465 0.208 RESID 39 (I): H 7.697 7.697 7.568 0.129 RESID 40 (L): N 115.102 115.102 121.842 -6.740 RESID 40 (L): HA 4.934 4.934 4.472 0.462 RESID 40 (L): C 172.286 172.286 175.883 -3.597 RESID 40 (L): CA 52.249 52.249 53.594 -1.345 RESID 40 (L): CB 43.454 43.454 40.675 2.779 RESID 40 (L): H 7.307 7.307 7.691 -0.384 RESID 41 (N): N 117.306 117.306 121.218 -3.912 RESID 41 (N): HA 4.589 4.589 4.730 -0.141 RESID 41 (N): C 171.807 171.807 175.697 -3.890 RESID 41 (N): CA 52.017 52.017 53.293 -1.276 RESID 41 (N): CB 39.872 39.872 39.647 0.225 RESID 41 (N): H 8.466 8.466 8.172 0.294 RESID 42 (S): N 113.236 113.236 116.161 -2.925 RESID 42 (S): HA 4.116 4.116 4.196 -0.080 RESID 42 (S): C 171.631 171.631 176.633 -5.002 RESID 42 (S): CA 60.951 60.951 61.498 -0.547 RESID 42 (S): CB 65.868 65.868 63.012 2.856 RESID 42 (S): H 9.138 9.138 8.652 0.486 RESID 43 (M): N 118.797 118.797 118.262 0.535 RESID 43 (M): HA 4.467 4.467 4.295 0.172 RESID 43 (M): CA 57.429 57.429 57.964 -0.535 RESID 43 (M): CB 32.494 32.494 32.087 0.406 RESID 43 (M): H 8.292 8.292 8.358 -0.066 RESID 44 (N): N 117.701 117.701 116.065 1.636 RESID 44 (N): HA 4.686 4.686 4.651 0.035 RESID 44 (N): C 175.889 175.889 176.630 -0.741 RESID 44 (N): CA 53.826 53.826 54.727 -0.901 RESID 44 (N): CB 38.484 38.484 39.125 -0.641 RESID 44 (N): H 8.299 8.299 7.782 0.517 RESID 45 (I): N 122.124 122.124 121.421 0.703 RESID 45 (I): HA 3.783 3.783 3.999 -0.216 RESID 45 (I): C 174.370 174.370 177.210 -2.840 RESID 45 (I): CA 64.892 64.892 64.023 0.869 RESID 45 (I): CB 37.778 37.778 38.236 -0.458 RESID 45 (I): H 8.417 8.417 7.994 0.423 RESID 46 (V): N 120.176 120.176 116.947 3.229 RESID 46 (V): HA 3.714 3.714 3.776 -0.062 RESID 46 (V): C 175.129 175.129 177.446 -2.317 RESID 46 (V): CA 66.227 66.227 66.003 0.224 RESID 46 (V): CB 31.294 31.294 30.834 0.461 RESID 46 (V): H 7.394 7.394 7.551 -0.157 RESID 47 (K): N 118.640 118.640 119.715 -1.075 RESID 47 (K): HA 4.005 4.005 4.230 -0.225 RESID 47 (K): CA 60.033 60.033 58.826 1.207 RESID 47 (K): CB 32.093 32.093 31.591 0.502 RESID 47 (K): H 7.221 7.221 7.939 -0.718 RESID 48 (L): N 119.812 119.812 120.667 -0.855 RESID 48 (L): HA 4.261 4.261 4.222 0.039 RESID 48 (L): C 175.105 175.105 178.936 -3.831 RESID 48 (L): CA 57.717 57.717 57.909 -0.192 RESID 48 (L): CB 41.683 41.683 41.906 -0.223 RESID 48 (L): H 7.812 7.812 7.465 0.347 RESID 49 (M): N 118.031 118.031 117.202 0.829 RESID 49 (M): HA 3.919 3.919 4.129 -0.210 RESID 49 (M): C 176.673 176.673 179.029 -2.356 RESID 49 (M): CA 60.304 60.304 59.521 0.783 RESID 49 (M): CB 33.071 33.071 32.529 0.542 RESID 49 (M): H 8.583 8.583 7.802 0.781 RESID 50 (V): N 122.370 122.370 115.588 6.782 RESID 50 (V): HA 3.497 3.497 3.792 -0.295 RESID 50 (V): C 173.639 173.639 177.176 -3.537 RESID 50 (V): CA 67.182 67.182 65.736 1.446 RESID 50 (V): CB 31.551 31.551 31.444 0.107 RESID 50 (V): H 8.246 8.246 7.764 0.482 RESID 51 (Y): N 121.444 121.444 122.448 -1.004 RESID 51 (Y): HA 4.110 4.110 3.984 0.126 RESID 51 (Y): C 174.688 174.688 176.968 -2.280 RESID 51 (Y): CA 61.795 61.795 61.731 0.064 RESID 51 (Y): CB 38.036 38.036 38.288 -0.252 RESID 51 (Y): H 7.774 7.774 7.289 0.485 RESID 52 (I): N 118.347 118.347 118.901 -0.554 RESID 52 (I): HA 3.283 3.283 3.651 -0.368 RESID 52 (I): C 175.421 175.421 177.838 -2.417 RESID 52 (I): CA 65.477 65.477 64.089 1.388 RESID 52 (I): CB 38.703 38.703 37.410 1.293 RESID 52 (I): H 8.388 8.388 8.471 -0.083 RESID 53 (R): N 121.323 121.323 120.019 1.304 RESID 53 (R): HA 3.920 3.920 3.960 -0.040 RESID 53 (R): C 176.463 176.463 177.882 -1.419 RESID 53 (R): CA 59.458 59.458 59.783 -0.325 RESID 53 (R): CB 30.296 30.296 29.966 0.330 RESID 53 (R): H 7.831 7.831 7.744 0.087 RESID 54 (D): N 119.945 119.945 118.023 1.922 RESID 54 (D): HA 4.319 4.319 4.446 -0.127 RESID 54 (D): C 175.314 175.314 178.109 -2.795 RESID 54 (D): CA 57.126 57.126 56.585 0.541 RESID 54 (D): CB 40.074 40.074 40.958 -0.884 RESID 54 (D): H 8.760 8.760 7.574 1.186 RESID 55 (E): N 117.530 117.530 119.098 -1.568 RESID 55 (E): HA 4.239 4.239 3.973 0.266 RESID 55 (E): C 175.224 175.224 177.770 -2.546 RESID 55 (E): CA 56.852 56.852 57.970 -1.118 RESID 55 (E): CB 29.329 29.329 29.698 -0.369 RESID 55 (E): H 8.701 8.701 8.187 0.514 RESID 56 (M): N 113.874 113.874 115.386 -1.512 RESID 56 (M): HA 4.566 4.566 4.378 0.188 RESID 56 (M): C 173.968 173.968 177.275 -3.307 RESID 56 (M): CA 55.539 55.539 54.846 0.693 RESID 56 (M): CB 34.094 34.094 33.852 0.242 RESID 56 (M): H 7.464 7.464 7.684 -0.220 RESID 57 (G): N 107.900 107.900 106.851 1.049 RESID 57 (G): C 171.496 171.496 174.116 -2.620 RESID 57 (G): CA 46.561 46.561 45.486 1.075 RESID 57 (G): H 7.291 7.291 7.861 -0.570 RESID 58 (V): N 117.126 117.126 120.437 -3.311 RESID 58 (V): HA 4.283 4.283 4.245 0.038 RESID 58 (V): C 171.116 171.116 174.923 -3.807 RESID 58 (V): CA 60.487 60.487 61.055 -0.568 RESID 58 (V): CB 34.837 34.837 32.572 2.265 RESID 58 (V): H 6.970 6.970 7.454 -0.484 RESID 59 (S): N 122.188 122.188 122.377 -0.189 RESID 59 (S): HA 4.432 4.432 4.535 -0.103 RESID 59 (S): C 170.766 170.766 174.572 -3.806 RESID 59 (S): CA 56.563 56.563 57.305 -0.742 RESID 59 (S): CB 63.106 63.106 63.792 -0.686 RESID 59 (S): H 8.609 8.609 8.454 0.155 RESID 60 (I): N 128.230 128.230 128.135 0.095 RESID 60 (I): HA 4.033 4.033 4.310 -0.277 RESID 60 (I): CA 58.127 58.127 58.780 -0.653 RESID 60 (I): CB 38.217 38.217 37.735 0.482 RESID 60 (I): H 8.257 8.257 8.355 -0.099 RESID 61 (P): HA 4.501 4.501 4.651 -0.150 RESID 61 (P): CA 62.352 62.352 62.227 0.126 RESID 61 (P): CB 32.469 32.469 32.554 -0.085 RESID 62 (S): HA 4.058 4.058 4.206 -0.148 RESID 62 (S): C 173.269 173.269 176.658 -3.389 RESID 62 (S): CA 61.511 61.511 61.453 0.058 RESID 62 (S): CB 62.646 62.646 62.741 -0.095 RESID 63 (T): N 110.178 110.178 116.093 -5.915 RESID 63 (T): HA 4.066 4.066 4.197 -0.131 RESID 63 (T): C 172.917 172.917 174.766 -1.849 RESID 63 (T): CA 63.007 63.007 63.756 -0.749 RESID 63 (T): CB 69.323 69.323 68.720 0.603 RESID 63 (T): H 7.307 7.307 8.241 -0.934 RESID 64 (H): N 121.862 121.862 117.524 4.338 RESID 64 (H): HA 4.495 4.495 4.762 -0.267 RESID 64 (H): C 171.495 171.495 175.218 -3.723 RESID 64 (H): CA 56.203 56.203 56.231 -0.028 RESID 64 (H): CB 29.814 29.814 30.651 -0.837 RESID 64 (H): H 8.132 8.132 7.579 0.553 RESID 65 (I): N 118.536 118.536 122.332 -3.796 RESID 65 (I): HA 4.165 4.165 3.967 0.198 RESID 65 (I): C 172.049 172.049 175.721 -3.672 RESID 65 (I): CA 60.576 60.576 60.282 0.294 RESID 65 (I): CB 35.561 35.561 35.154 0.407 RESID 65 (I): H 7.223 7.223 7.345 -0.122 RESID 66 (T): N 114.529 114.529 121.712 -7.183 RESID 66 (T): HA 4.635 4.635 4.633 0.002 RESID 66 (T): C 172.176 172.176 175.409 -3.233 RESID 66 (T): CA 59.827 59.827 60.471 -0.645 RESID 66 (T): CB 70.679 70.679 72.242 -1.563 RESID 66 (T): H 7.943 7.943 7.973 -0.030 RESID 67 (G): N 109.454 109.454 111.149 -1.695 RESID 67 (G): C 172.080 172.080 175.766 -3.686 RESID 67 (G): CA 47.245 47.245 46.032 1.213 RESID 67 (G): H 8.736 8.736 8.785 -0.049 RESID 68 (K): N 118.551 118.551 120.827 -2.276 RESID 68 (K): HA 3.851 3.851 3.837 0.014 RESID 68 (K): C 174.455 174.455 177.617 -3.162 RESID 68 (K): CA 58.697 58.697 58.644 0.053 RESID 68 (K): CB 32.350 32.350 32.090 0.260 RESID 68 (K): H 7.968 7.968 7.329 0.639 RESID 69 (Y): N 115.203 115.203 115.705 -0.502 RESID 69 (Y): HA 4.213 4.213 4.388 -0.175 RESID 69 (Y): C 171.772 171.772 177.936 -6.164 RESID 69 (Y): CA 59.212 59.212 58.757 0.455 RESID 69 (Y): CB 38.555 38.555 39.208 -0.653 RESID 69 (Y): H 6.826 6.826 7.353 -0.527 RESID 70 (F): N 112.140 112.140 115.863 -3.723 RESID 70 (F): HA 4.629 4.629 4.683 -0.054 RESID 70 (F): C 171.998 171.998 176.389 -4.391 RESID 70 (F): CA 57.245 57.245 59.182 -1.937 RESID 70 (F): CB 40.329 40.329 38.188 2.141 RESID 70 (F): H 7.327 7.327 8.093 -0.766 RESID 71 (K): N 113.603 113.603 119.356 -5.753 RESID 71 (K): HA 3.875 3.875 4.062 -0.187 RESID 71 (K): C 172.963 172.963 176.259 -3.296 RESID 71 (K): CA 59.667 59.667 58.797 0.869 RESID 71 (K): CB 33.074 33.074 32.562 0.512 RESID 71 (K): H 6.925 6.925 7.579 -0.654 RESID 72 (D): N 110.434 110.434 117.460 -7.026 RESID 72 (D): HA 4.441 4.441 5.181 -0.740 RESID 72 (D): C 172.750 172.750 176.235 -3.485 RESID 72 (D): CA 52.378 52.378 52.847 -0.469 RESID 72 (D): CB 42.426 42.426 45.110 -2.684 RESID 72 (D): H 7.363 7.363 7.366 -0.003 RESID 73 (L): N 120.273 120.273 122.948 -2.675 RESID 73 (L): HA 3.920 3.920 3.940 -0.020 RESID 73 (L): C 176.648 176.648 177.874 -1.226 RESID 73 (L): CA 58.120 58.120 57.691 0.429 RESID 73 (L): CB 42.574 42.574 42.247 0.327 RESID 73 (L): H 9.983 9.983 8.769 1.214 RESID 74 (N): N 119.506 119.506 118.377 1.129 RESID 74 (N): HA 4.405 4.405 4.370 0.035 RESID 74 (N): C 174.659 174.659 177.105 -2.446 RESID 74 (N): CA 56.287 56.287 56.857 -0.570 RESID 74 (N): CB 37.579 37.579 38.331 -0.752 RESID 74 (N): H 7.893 7.893 8.247 -0.354 RESID 75 (A): N 125.068 125.068 120.808 4.260 RESID 75 (A): HA 4.097 4.097 4.229 -0.132 RESID 75 (A): C 177.809 177.809 180.047 -2.238 RESID 75 (A): CA 55.365 55.365 54.219 1.146 RESID 75 (A): CB 18.572 18.572 18.414 0.158 RESID 75 (A): H 8.951 8.951 7.338 1.613 RESID 76 (I): N 119.561 119.561 119.687 -0.126 RESID 76 (I): HA 3.615 3.615 3.251 0.364 RESID 76 (I): C 175.344 175.344 177.282 -1.938 RESID 76 (I): CA 65.272 65.272 64.975 0.297 RESID 76 (I): CB 39.056 39.056 37.800 1.256 RESID 76 (I): H 8.386 8.386 7.884 0.502 RESID 77 (S): N 114.090 114.090 115.202 -1.112 RESID 77 (S): HA 3.878 3.878 4.121 -0.243 RESID 77 (S): C 173.592 173.592 176.652 -3.060 RESID 77 (S): CA 62.733 62.733 61.792 0.941 RESID 77 (S): CB 62.864 62.864 63.040 -0.176 RESID 77 (S): H 8.250 8.250 7.964 0.286 RESID 78 (R): N 121.670 121.670 118.668 3.002 RESID 78 (R): HA 4.129 4.129 4.162 -0.033 RESID 78 (R): C 176.111 176.111 178.258 -2.147 RESID 78 (R): CA 59.328 59.328 59.006 0.322 RESID 78 (R): CB 29.814 29.814 29.325 0.489 RESID 78 (R): H 8.086 8.086 7.649 0.437 RESID 79 (T): N 118.928 118.928 114.606 4.322 RESID 79 (T): HA 4.525 4.525 4.168 0.357 RESID 79 (T): C 173.364 173.364 175.942 -2.578 RESID 79 (T): CA 68.289 68.289 64.699 3.590 RESID 79 (T): CB 67.268 67.268 68.430 -1.162 RESID 79 (T): H 8.351 8.351 7.321 1.030 RESID 80 (V): N 120.643 120.643 121.888 -1.245 RESID 80 (V): HA 3.339 3.339 3.506 -0.167 RESID 80 (V): C 174.438 174.438 177.577 -3.139 RESID 80 (V): CA 67.603 67.603 67.035 0.568 RESID 80 (V): CB 31.532 31.532 31.500 0.031 RESID 80 (V): H 8.242 8.242 7.869 0.373 RESID 81 (E): N 118.067 118.067 118.334 -0.267 RESID 81 (E): HA 3.943 3.943 3.883 0.060 RESID 81 (E): C 176.961 176.961 178.971 -2.010 RESID 81 (E): CA 59.974 59.974 59.494 0.480 RESID 81 (E): CB 29.817 29.817 29.099 0.717 RESID 81 (E): H 8.296 8.296 7.712 0.584 RESID 82 (Q): N 119.947 119.947 119.824 0.123 RESID 82 (Q): HA 4.110 4.110 4.098 0.012 RESID 82 (Q): C 176.023 176.023 178.284 -2.261 RESID 82 (Q): CA 58.991 58.991 58.579 0.412 RESID 82 (Q): CB 28.136 28.136 28.786 -0.650 RESID 82 (Q): H 8.444 8.444 7.370 1.074 RESID 83 (L): N 119.916 119.916 120.525 -0.609 RESID 83 (L): HA 4.075 4.075 4.006 0.069 RESID 83 (L): C 177.753 177.753 179.262 -1.509 RESID 83 (L): CA 57.453 57.453 57.494 -0.041 RESID 83 (L): CB 41.673 41.673 41.526 0.147 RESID 83 (L): H 8.149 8.149 8.329 -0.180 RESID 84 (K): N 121.059 121.059 119.639 1.420 RESID 84 (K): HA 3.951 3.951 3.867 0.084 RESID 84 (K): C 176.055 176.055 178.693 -2.638 RESID 84 (K): CA 59.328 59.328 59.697 -0.369 RESID 84 (K): CB 32.291 32.291 32.297 -0.006 RESID 84 (K): H 8.373 8.373 7.966 0.407 RESID 85 (A): N 122.134 122.134 121.300 0.834 RESID 85 (A): HA 4.188 4.188 4.070 0.118 RESID 85 (A): C 177.240 177.240 179.821 -2.581 RESID 85 (A): CA 54.423 54.423 54.981 -0.558 RESID 85 (A): CB 18.193 18.193 18.197 -0.004 RESID 85 (A): H 7.854 7.854 7.402 0.452 RESID 86 (E): N 117.813 117.813 118.170 -0.357 RESID 86 (E): HA 4.115 4.115 3.891 0.224 RESID 86 (E): C 175.547 175.547 179.513 -3.966 RESID 86 (E): CA 58.199 58.199 59.417 -1.218 RESID 86 (E): CB 29.841 29.841 29.584 0.257 RESID 86 (E): H 8.059 8.059 8.409 -0.350 RESID 87 (S): N 114.771 114.771 114.114 0.657 RESID 87 (S): HA 4.362 4.362 4.288 0.074 RESID 87 (S): C 172.405 172.405 175.853 -3.448 RESID 87 (S): CA 59.806 59.806 60.871 -1.065 RESID 87 (S): CB 63.528 63.528 63.293 0.235 RESID 87 (S): H 7.908 7.908 7.884 0.024 RESID 88 (A): N 124.277 124.277 123.551 0.726 RESID 88 (A): HA 4.284 4.284 4.231 0.053 RESID 88 (A): C 175.489 175.489 178.786 -3.297 RESID 88 (A): CA 53.087 53.087 53.954 -0.867 RESID 88 (A): CB 18.792 18.792 19.100 -0.308 RESID 88 (A): H 7.812 7.812 7.604 0.208 RESID 89 (L): N 119.411 119.411 118.072 1.339 RESID 89 (L): HA 4.219 4.219 4.170 0.049 RESID 89 (L): C 175.025 175.025 177.789 -2.764 RESID 89 (L): CA 55.608 55.608 56.071 -0.463 RESID 89 (L): CB 42.213 42.213 42.375 -0.162 RESID 89 (L): H 7.769 7.769 8.022 -0.253 N HA C CA CB H RESID 3 (G): 0.840 ----- -3.411 -1.264 ----- -0.205 RESID 4 (E): 0.538 0.013 -4.028 -0.937 0.915 -0.597 RESID 5 (E): 1.089 0.085 -3.537 -0.425 0.429 0.595 RESID 6 (V): -0.145 -0.114 -2.460 0.524 0.163 -0.209 RESID 7 (K): -0.116 -0.159 -3.715 0.719 0.130 0.650 RESID 8 (E): -2.584 0.087 -2.439 -0.495 0.016 -0.391 RESID 9 (K): -0.002 -0.085 -1.907 0.235 -0.157 0.205 RESID 10 (I): 0.464 -0.058 -3.724 0.677 -0.399 0.051 RESID 11 (R): 1.926 -0.484 -3.610 1.808 1.149 0.528 RESID 12 (R): -3.522 -0.236 -3.468 1.470 0.166 0.386 RESID 13 (Y): -1.730 -0.046 -2.617 0.759 0.884 -0.067 RESID 14 (I): -1.588 -0.201 -1.701 0.395 0.042 0.130 RESID 15 (M): -1.125 -0.184 -2.983 0.474 0.639 0.805 RESID 16 (E): -2.045 -0.117 -3.205 0.055 0.269 0.906 RESID 17 (D): -0.906 0.097 -3.620 -0.161 1.704 0.290 RESID 18 (L): -4.207 0.325 -2.623 -0.280 -1.529 -0.024 RESID 19 (I): 3.454 -0.215 -1.418 2.950 -1.378 -0.034 RESID 20 (G): -2.105 ----- ----- -0.647 ----- -0.218 RESID 21 (P): ----- -0.127 -2.835 0.614 -0.001 ----- RESID 22 (S): -2.615 -0.028 -1.696 1.138 2.029 0.186 RESID 23 (A): -1.841 -0.245 -1.086 1.404 -0.351 0.444 RESID 24 (K): -0.906 0.236 -3.868 -0.445 -0.178 0.283 RESID 25 (E): -0.084 0.093 -2.942 -1.547 0.358 -0.407 RESID 26 (D): 1.760 -0.298 -2.492 0.521 0.064 -0.026 RESID 27 (E): -0.972 -0.057 -3.938 -1.683 0.189 -0.373 RESID 28 (L): 2.432 0.115 -2.968 0.530 0.844 -0.172 RESID 29 (D): 4.321 0.043 -2.758 -0.283 -1.409 0.877 RESID 30 (D): -0.002 -0.143 -4.245 0.753 -1.007 -0.211 RESID 31 (Q): -5.679 0.096 -0.993 0.111 0.156 0.201 RESID 32 (T): 2.923 -0.219 ----- 0.883 1.298 0.349 RESID 33 (P): ----- 0.075 -4.929 -1.018 -1.329 ----- RESID 34 (L): 2.322 0.064 -1.929 -0.522 1.058 -0.327 RESID 35 (L): 0.359 0.522 -0.879 -0.977 -0.227 0.724 RESID 36 (E): 1.879 -0.039 -2.342 0.140 0.087 -0.199 RESID 37 (W): -3.363 0.368 -3.129 -2.100 -0.474 -0.044 RESID 38 (G): 0.372 ----- -3.461 0.578 ----- -0.103 RESID 39 (I): 6.922 -0.379 -1.410 1.535 0.208 0.129 RESID 40 (L): -6.740 0.462 -3.597 -1.345 2.779 -0.384 RESID 41 (N): -3.912 -0.141 -3.890 -1.276 0.225 0.294 RESID 42 (S): -2.925 -0.080 -5.002 -0.547 2.856 0.486 RESID 43 (M): 0.535 0.172 ----- -0.535 0.406 -0.066 RESID 44 (N): 1.636 0.035 -0.741 -0.901 -0.641 0.517 RESID 45 (I): 0.703 -0.216 -2.840 0.869 -0.458 0.423 RESID 46 (V): 3.229 -0.062 -2.317 0.224 0.461 -0.157 RESID 47 (K): -1.075 -0.225 ----- 1.207 0.502 -0.718 RESID 48 (L): -0.855 0.039 -3.831 -0.192 -0.223 0.347 RESID 49 (M): 0.829 -0.210 -2.356 0.783 0.542 0.781 RESID 50 (V): 6.782 -0.295 -3.537 1.446 0.107 0.482 RESID 51 (Y): -1.004 0.126 -2.280 0.064 -0.252 0.485 RESID 52 (I): -0.554 -0.368 -2.417 1.388 1.293 -0.083 RESID 53 (R): 1.304 -0.040 -1.419 -0.325 0.330 0.087 RESID 54 (D): 1.922 -0.127 -2.795 0.541 -0.884 1.186 RESID 55 (E): -1.568 0.266 -2.546 -1.118 -0.369 0.514 RESID 56 (M): -1.512 0.188 -3.307 0.693 0.242 -0.220 RESID 57 (G): 1.049 ----- -2.620 1.075 ----- -0.570 RESID 58 (V): -3.311 0.038 -3.807 -0.568 2.265 -0.484 RESID 59 (S): -0.189 -0.103 -3.806 -0.742 -0.686 0.155 RESID 60 (I): 0.095 -0.277 ----- -0.653 0.482 -0.099 RESID 61 (P): ----- -0.150 ----- 0.126 -0.085 ----- RESID 62 (S): ----- -0.148 -3.389 0.058 -0.095 ----- RESID 63 (T): -5.915 -0.131 -1.849 -0.749 0.603 -0.934 RESID 64 (H): 4.338 -0.267 -3.723 -0.028 -0.837 0.553 RESID 65 (I): -3.796 0.198 -3.672 0.294 0.407 -0.122 RESID 66 (T): -7.183 0.002 -3.233 -0.645 -1.563 -0.030 RESID 67 (G): -1.695 ----- -3.686 1.213 ----- -0.049 RESID 68 (K): -2.276 0.014 -3.162 0.053 0.260 0.639 RESID 69 (Y): -0.502 -0.175 -6.164 0.455 -0.653 -0.527 RESID 70 (F): -3.723 -0.054 -4.391 -1.937 2.141 -0.766 RESID 71 (K): -5.753 -0.187 -3.296 0.869 0.512 -0.654 RESID 72 (D): -7.026 -0.740 -3.485 -0.469 -2.684 -0.003 RESID 73 (L): -2.675 -0.020 -1.226 0.429 0.327 1.214 RESID 74 (N): 1.129 0.035 -2.446 -0.570 -0.752 -0.354 RESID 75 (A): 4.260 -0.132 -2.238 1.146 0.158 1.613 RESID 76 (I): -0.126 0.364 -1.938 0.297 1.256 0.502 RESID 77 (S): -1.112 -0.243 -3.060 0.941 -0.176 0.286 RESID 78 (R): 3.002 -0.033 -2.147 0.322 0.489 0.437 RESID 79 (T): 4.322 0.357 -2.578 3.590 -1.162 1.030 RESID 80 (V): -1.245 -0.167 -3.139 0.568 0.031 0.373 RESID 81 (E): -0.267 0.060 -2.010 0.480 0.717 0.584 RESID 82 (Q): 0.123 0.012 -2.261 0.412 -0.650 1.074 RESID 83 (L): -0.609 0.069 -1.509 -0.041 0.147 -0.180 RESID 84 (K): 1.420 0.084 -2.638 -0.369 -0.006 0.407 RESID 85 (A): 0.834 0.118 -2.581 -0.558 -0.004 0.452 RESID 86 (E): -0.357 0.224 -3.966 -1.218 0.257 -0.350 RESID 87 (S): 0.657 0.074 -3.448 -1.065 0.235 0.024 RESID 88 (A): 0.726 0.053 -3.297 -0.867 -0.308 0.208 RESID 89 (L): 1.339 0.049 -2.764 -0.463 -0.162 -0.253 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 83 Average Difference: 0.381 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 93 Average Difference: 0.017 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 3.073 ppm Count: 82 Average Difference: 2.911 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 88 Average Difference: -0.085 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 83 Average Difference: -0.131 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 83 Average Difference: -0.148 +/- 0.493 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.883 -0.179 RESID 2 (D): C 173.822 173.822 176.530 -2.708 RESID 2 (D): CA 54.130 54.130 53.648 0.482 RESID 2 (D): CB 41.601 41.601 44.191 -2.590 RESID 3 (G): N 109.376 109.376 108.635 0.741 RESID 3 (G): C 172.786 172.786 175.805 -3.019 RESID 3 (G): CA 46.704 46.704 47.093 -0.389 RESID 3 (G): H 8.712 8.712 8.573 0.139 RESID 4 (E): N 120.623 120.623 119.128 1.495 RESID 4 (E): HA 4.207 4.207 4.019 0.188 RESID 4 (E): C 175.198 175.198 178.281 -3.083 RESID 4 (E): CA 58.159 58.159 58.214 -0.055 RESID 4 (E): CB 29.793 29.793 29.266 0.527 RESID 4 (E): H 8.280 8.280 8.791 -0.511 RESID 5 (E): N 121.684 121.684 121.057 0.627 RESID 5 (E): HA 4.173 4.173 4.143 0.030 RESID 5 (E): C 175.720 175.720 178.232 -2.512 RESID 5 (E): CA 58.648 58.648 58.889 -0.241 RESID 5 (E): CB 29.819 29.819 29.677 0.142 RESID 5 (E): H 8.254 8.254 7.560 0.694 RESID 6 (V): N 120.195 120.195 119.948 0.247 RESID 6 (V): HA 3.594 3.594 3.815 -0.221 RESID 6 (V): C 174.638 174.638 177.515 -2.877 RESID 6 (V): CA 66.621 66.621 65.687 0.934 RESID 6 (V): CB 32.041 32.041 31.410 0.631 RESID 6 (V): H 8.137 8.137 7.566 0.571 RESID 7 (K): N 118.688 118.688 119.657 -0.969 RESID 7 (K): HA 3.776 3.776 3.943 -0.168 RESID 7 (K): C 175.192 175.192 178.783 -3.591 RESID 7 (K): CA 60.903 60.903 60.439 0.464 RESID 7 (K): CB 32.251 32.251 32.070 0.181 RESID 7 (K): H 8.099 8.099 7.539 0.560 RESID 8 (E): N 117.138 117.138 119.499 -2.361 RESID 8 (E): HA 4.188 4.188 4.013 0.175 RESID 8 (E): C 176.405 176.405 178.712 -2.307 RESID 8 (E): CA 58.635 58.635 59.107 -0.472 RESID 8 (E): CB 29.149 29.149 29.173 -0.024 RESID 8 (E): H 7.875 7.875 7.913 -0.038 RESID 9 (K): N 119.639 119.639 119.416 0.223 RESID 9 (K): HA 4.072 4.072 4.150 -0.078 RESID 9 (K): C 177.376 177.376 179.282 -1.906 RESID 9 (K): CA 59.994 59.994 59.818 0.176 RESID 9 (K): CB 32.471 32.471 32.648 -0.177 RESID 9 (K): H 8.102 8.102 8.044 0.058 RESID 10 (I): N 119.456 119.456 118.571 0.885 RESID 10 (I): HA 3.713 3.713 3.704 0.009 RESID 10 (I): C 174.153 174.153 177.894 -3.741 RESID 10 (I): CA 65.549 65.549 64.712 0.837 RESID 10 (I): CB 37.522 37.522 37.918 -0.396 RESID 10 (I): H 8.210 8.210 7.900 0.310 RESID 11 (R): N 121.172 121.172 119.611 1.561 RESID 11 (R): HA 3.608 3.608 4.017 -0.409 RESID 11 (R): C 174.925 174.925 178.353 -3.428 RESID 11 (R): CA 60.617 60.617 58.865 1.752 RESID 11 (R): CB 30.480 30.480 29.354 1.126 RESID 11 (R): H 8.851 8.851 8.060 0.791 RESID 12 (R): N 116.578 116.578 119.774 -3.196 RESID 12 (R): HA 3.935 3.935 4.177 -0.242 RESID 12 (R): C 174.817 174.817 178.269 -3.452 RESID 12 (R): CA 59.162 59.162 57.908 1.254 RESID 12 (R): CB 29.476 29.476 29.577 -0.101 RESID 12 (R): H 8.126 8.126 7.735 0.391 RESID 13 (Y): N 119.994 119.994 121.106 -1.112 RESID 13 (Y): HA 4.047 4.047 4.099 -0.052 RESID 13 (Y): C 175.273 175.273 177.682 -2.409 RESID 13 (Y): CA 61.856 61.856 61.193 0.663 RESID 13 (Y): CB 38.459 38.459 37.731 0.728 RESID 13 (Y): H 7.758 7.758 7.687 0.071 RESID 14 (I): N 117.754 117.754 119.140 -1.386 RESID 14 (I): HA 3.239 3.239 3.441 -0.202 RESID 14 (I): C 175.425 175.425 177.110 -1.685 RESID 14 (I): CA 65.826 65.826 65.321 0.505 RESID 14 (I): CB 37.782 37.782 37.559 0.223 RESID 14 (I): H 8.464 8.464 7.625 0.839 RESID 15 (M): N 116.173 116.173 116.694 -0.521 RESID 15 (M): HA 3.939 3.939 4.173 -0.234 RESID 15 (M): C 174.676 174.676 177.602 -2.926 RESID 15 (M): CA 59.276 59.276 58.848 0.428 RESID 15 (M): CB 32.885 32.885 32.321 0.564 RESID 15 (M): H 8.265 8.265 7.230 1.035 RESID 16 (E): N 116.398 116.398 117.752 -1.354 RESID 16 (E): HA 3.980 3.980 4.129 -0.149 RESID 16 (E): C 175.158 175.158 178.207 -3.049 RESID 16 (E): CA 58.767 58.767 58.469 0.298 RESID 16 (E): CB 30.078 30.078 29.904 0.174 RESID 16 (E): H 8.619 8.619 7.716 0.903 RESID 17 (D): N 116.973 116.973 117.897 -0.924 RESID 17 (D): HA 4.591 4.591 4.521 0.070 RESID 17 (D): C 174.240 174.240 177.998 -3.758 RESID 17 (D): CA 55.438 55.438 55.469 -0.032 RESID 17 (D): CB 42.657 42.657 41.608 1.049 RESID 17 (D): H 8.119 8.119 7.675 0.444 RESID 18 (L): N 115.667 115.667 119.946 -4.279 RESID 18 (L): HA 4.488 4.488 4.150 0.338 RESID 18 (L): C 175.062 175.062 177.817 -2.755 RESID 18 (L): CA 56.075 56.075 56.922 -0.847 RESID 18 (L): CB 41.096 41.096 42.553 -1.457 RESID 18 (L): H 7.162 7.162 7.170 -0.008 RESID 19 (I): N 120.763 120.763 116.427 4.336 RESID 19 (I): HA 3.979 3.979 4.267 -0.288 RESID 19 (I): C 174.557 174.557 176.144 -1.587 RESID 19 (I): CA 63.809 63.809 61.172 2.637 RESID 19 (I): CB 38.044 38.044 39.940 -1.896 RESID 19 (I): H 8.017 8.017 7.856 0.161 RESID 20 (G): N 108.619 108.619 111.096 -2.477 RESID 20 (G): CA 44.560 44.560 45.148 -0.588 RESID 20 (G): H 8.126 8.126 8.453 -0.327 RESID 21 (P): HA 4.385 4.385 4.522 -0.137 RESID 21 (P): C 174.855 174.855 176.595 -1.740 RESID 21 (P): CA 64.406 64.406 63.260 1.146 RESID 21 (P): CB 32.027 32.027 32.243 -0.216 RESID 22 (S): N 114.165 114.165 114.053 0.112 RESID 22 (S): HA 4.394 4.394 4.427 -0.033 RESID 22 (S): C 171.708 171.708 173.916 -2.208 RESID 22 (S): CA 58.871 58.871 58.155 0.716 RESID 22 (S): CB 63.473 63.473 62.550 0.923 RESID 22 (S): H 8.279 8.279 7.984 0.295 RESID 23 (A): N 125.151 125.151 123.370 1.781 RESID 23 (A): HA 4.250 4.250 4.555 -0.305 RESID 23 (A): C 174.903 174.903 176.067 -1.164 RESID 23 (A): CA 52.851 52.851 51.235 1.616 RESID 23 (A): CB 19.376 19.376 19.379 -0.003 RESID 23 (A): H 8.040 8.040 7.427 0.613 RESID 24 (K): N 120.823 120.823 122.139 -1.316 RESID 24 (K): HA 4.346 4.346 4.143 0.203 RESID 24 (K): C 174.522 174.522 178.686 -4.164 RESID 24 (K): CA 55.938 55.938 55.786 0.152 RESID 24 (K): CB 33.187 33.187 32.954 0.233 RESID 24 (K): H 8.306 8.306 8.162 0.144 RESID 25 (E): N 121.186 121.186 120.498 0.688 RESID 25 (E): HA 4.114 4.114 3.914 0.200 RESID 25 (E): C 173.808 173.808 176.697 -2.889 RESID 25 (E): CA 58.023 58.023 59.351 -1.328 RESID 25 (E): CB 29.769 29.769 29.548 0.221 RESID 25 (E): H 8.569 8.569 8.951 -0.382 RESID 26 (D): N 117.111 117.111 117.276 -0.165 RESID 26 (D): HA 4.569 4.569 4.880 -0.311 RESID 26 (D): C 173.265 173.265 175.732 -2.467 RESID 26 (D): CA 54.061 54.061 53.705 0.356 RESID 26 (D): CB 40.742 40.742 40.785 -0.043 RESID 26 (D): H 8.139 8.139 8.290 -0.151 RESID 27 (E): N 118.932 118.932 120.079 -1.147 RESID 27 (E): HA 4.239 4.239 4.392 -0.153 RESID 27 (E): C 172.838 172.838 176.671 -3.833 RESID 27 (E): CA 56.645 56.645 58.017 -1.372 RESID 27 (E): CB 30.703 30.703 30.683 0.020 RESID 27 (E): H 7.859 7.859 8.026 -0.167 RESID 28 (L): N 121.726 121.726 120.917 0.809 RESID 28 (L): HA 4.570 4.570 4.362 0.208 RESID 28 (L): C 172.438 172.438 175.423 -2.985 RESID 28 (L): CA 54.503 54.503 53.760 0.743 RESID 28 (L): CB 43.342 43.342 40.737 2.605 RESID 28 (L): H 7.671 7.671 7.821 -0.150 RESID 29 (D): N 126.685 126.685 124.251 2.434 RESID 29 (D): HA 4.822 4.822 4.775 0.047 RESID 29 (D): C 173.732 173.732 175.878 -2.146 RESID 29 (D): CA 52.855 52.855 52.498 0.357 RESID 29 (D): CB 43.124 43.124 44.612 -1.488 RESID 29 (D): H 8.950 8.950 8.116 0.834 RESID 30 (D): N 120.317 120.317 118.058 2.259 RESID 30 (D): HA 4.247 4.247 4.382 -0.135 RESID 30 (D): C 172.143 172.143 176.370 -4.227 RESID 30 (D): CA 57.352 57.352 56.300 1.052 RESID 30 (D): CB 40.160 40.160 41.130 -0.970 RESID 30 (D): H 8.500 8.500 8.507 -0.007 RESID 31 (Q): N 111.109 111.109 117.360 -6.251 RESID 31 (Q): HA 4.590 4.590 4.490 0.100 RESID 31 (Q): C 174.343 174.343 175.285 -0.942 RESID 31 (Q): CA 54.437 54.437 54.729 -0.292 RESID 31 (Q): CB 30.038 30.038 29.872 0.166 RESID 31 (Q): H 8.234 8.234 8.006 0.228 RESID 32 (T): N 123.333 123.333 120.111 3.222 RESID 32 (T): HA 3.856 3.856 4.130 -0.274 RESID 32 (T): CA 62.805 62.805 62.232 0.573 RESID 32 (T): CB 69.907 69.907 68.716 1.191 RESID 32 (T): H 7.663 7.663 7.247 0.416 RESID 33 (P): HA 4.823 4.823 4.812 0.011 RESID 33 (P): C 172.190 172.190 176.996 -4.806 RESID 33 (P): CA 61.670 61.670 62.654 -0.985 RESID 33 (P): CB 29.880 29.880 31.082 -1.202 RESID 34 (L): N 126.562 126.562 122.913 3.649 RESID 34 (L): HA 3.820 3.820 3.673 0.147 RESID 34 (L): C 176.590 176.590 178.524 -1.934 RESID 34 (L): CA 57.808 57.808 57.901 -0.093 RESID 34 (L): CB 42.569 42.569 41.436 1.133 RESID 34 (L): H 7.988 7.988 7.883 0.105 RESID 35 (L): N 117.687 117.687 118.209 -0.522 RESID 35 (L): HA 4.539 4.539 4.102 0.437 RESID 35 (L): C 178.411 178.411 178.567 -0.156 RESID 35 (L): CA 56.531 56.531 57.861 -1.330 RESID 35 (L): CB 41.338 41.338 42.007 -0.669 RESID 35 (L): H 8.184 8.184 7.427 0.757 RESID 36 (E): N 121.488 121.488 117.581 3.907 RESID 36 (E): HA 4.118 4.118 4.140 -0.022 RESID 36 (E): C 175.984 175.984 178.546 -2.562 RESID 36 (E): CA 59.264 59.264 58.706 0.558 RESID 36 (E): CB 29.608 29.608 28.953 0.655 RESID 36 (E): H 7.857 7.857 8.173 -0.316 RESID 37 (W): N 115.319 115.319 119.200 -3.881 RESID 37 (W): HA 4.950 4.950 4.562 0.388 RESID 37 (W): C 174.270 174.270 177.535 -3.265 RESID 37 (W): CA 56.075 56.075 58.291 -2.216 RESID 37 (W): CB 29.050 29.050 28.919 0.131 RESID 37 (W): H 8.180 8.180 8.400 -0.220 RESID 38 (G): N 106.793 106.793 107.255 -0.462 RESID 38 (G): C 171.784 171.784 175.675 -3.891 RESID 38 (G): CA 46.275 46.275 45.872 0.403 RESID 38 (G): H 7.704 7.704 7.726 -0.022 RESID 39 (I): N 120.597 120.597 115.038 5.559 RESID 39 (I): HA 3.753 3.753 4.159 -0.406 RESID 39 (I): C 174.148 174.148 175.231 -1.083 RESID 39 (I): CA 63.934 63.934 62.316 1.618 RESID 39 (I): CB 38.673 38.673 38.305 0.368 RESID 39 (I): H 7.697 7.697 7.380 0.317 RESID 40 (L): N 115.102 115.102 122.246 -7.144 RESID 40 (L): HA 4.934 4.934 4.720 0.214 RESID 40 (L): C 172.286 172.286 175.890 -3.604 RESID 40 (L): CA 52.249 52.249 53.865 -1.616 RESID 40 (L): CB 43.454 43.454 41.217 2.237 RESID 40 (L): H 7.307 7.307 7.707 -0.400 RESID 41 (N): N 117.306 117.306 121.707 -4.401 RESID 41 (N): HA 4.589 4.589 4.770 -0.181 RESID 41 (N): C 171.807 171.807 175.398 -3.591 RESID 41 (N): CA 52.017 52.017 51.940 0.077 RESID 41 (N): CB 39.872 39.872 40.124 -0.252 RESID 41 (N): H 8.466 8.466 7.901 0.565 RESID 42 (S): N 113.236 113.236 114.718 -1.482 RESID 42 (S): HA 4.116 4.116 4.251 -0.135 RESID 42 (S): C 171.631 171.631 176.361 -4.730 RESID 42 (S): CA 60.951 60.951 61.483 -0.532 RESID 42 (S): CB 65.868 65.868 62.632 3.236 RESID 42 (S): H 9.138 9.138 8.567 0.571 RESID 43 (M): N 118.797 118.797 118.473 0.324 RESID 43 (M): HA 4.467 4.467 4.314 0.153 RESID 43 (M): CA 57.429 57.429 57.205 0.224 RESID 43 (M): CB 32.494 32.494 31.179 1.315 RESID 43 (M): H 8.292 8.292 8.361 -0.069 RESID 44 (N): N 117.701 117.701 119.752 -2.051 RESID 44 (N): HA 4.686 4.686 4.603 0.083 RESID 44 (N): C 175.889 175.889 177.508 -1.619 RESID 44 (N): CA 53.826 53.826 56.418 -2.592 RESID 44 (N): CB 38.484 38.484 39.248 -0.764 RESID 44 (N): H 8.299 8.299 7.938 0.361 RESID 45 (I): N 122.124 122.124 122.008 0.116 RESID 45 (I): HA 3.783 3.783 3.865 -0.082 RESID 45 (I): C 174.370 174.370 177.388 -3.018 RESID 45 (I): CA 64.892 64.892 64.000 0.892 RESID 45 (I): CB 37.778 37.778 37.920 -0.143 RESID 45 (I): H 8.417 8.417 8.230 0.187 RESID 46 (V): N 120.176 120.176 116.609 3.567 RESID 46 (V): HA 3.714 3.714 3.762 -0.048 RESID 46 (V): C 175.129 175.129 177.578 -2.449 RESID 46 (V): CA 66.227 66.227 65.961 0.266 RESID 46 (V): CB 31.294 31.294 30.452 0.842 RESID 46 (V): H 7.394 7.394 7.571 -0.177 RESID 47 (K): N 118.640 118.640 119.989 -1.349 RESID 47 (K): HA 4.005 4.005 4.255 -0.250 RESID 47 (K): CA 60.033 60.033 59.459 0.574 RESID 47 (K): CB 32.093 32.093 32.255 -0.162 RESID 47 (K): H 7.221 7.221 7.688 -0.467 RESID 48 (L): N 119.812 119.812 121.006 -1.194 RESID 48 (L): HA 4.261 4.261 4.146 0.115 RESID 48 (L): C 175.105 175.105 178.589 -3.484 RESID 48 (L): CA 57.717 57.717 57.961 -0.244 RESID 48 (L): CB 41.683 41.683 41.929 -0.246 RESID 48 (L): H 7.812 7.812 7.493 0.319 RESID 49 (M): N 118.031 118.031 119.303 -1.272 RESID 49 (M): HA 3.919 3.919 4.142 -0.223 RESID 49 (M): C 176.673 176.673 178.380 -1.707 RESID 49 (M): CA 60.304 60.304 59.320 0.984 RESID 49 (M): CB 33.071 33.071 32.831 0.240 RESID 49 (M): H 8.583 8.583 8.398 0.185 RESID 50 (V): N 122.370 122.370 115.841 6.529 RESID 50 (V): HA 3.497 3.497 3.818 -0.321 RESID 50 (V): C 173.639 173.639 177.171 -3.532 RESID 50 (V): CA 67.182 67.182 65.077 2.105 RESID 50 (V): CB 31.551 31.551 30.626 0.925 RESID 50 (V): H 8.246 8.246 7.717 0.529 RESID 51 (Y): N 121.444 121.444 122.754 -1.310 RESID 51 (Y): HA 4.110 4.110 3.951 0.159 RESID 51 (Y): C 174.688 174.688 177.487 -2.799 RESID 51 (Y): CA 61.795 61.795 61.868 -0.073 RESID 51 (Y): CB 38.036 38.036 38.161 -0.125 RESID 51 (Y): H 7.774 7.774 7.563 0.211 RESID 52 (I): N 118.347 118.347 117.378 0.969 RESID 52 (I): HA 3.283 3.283 3.583 -0.300 RESID 52 (I): C 175.421 175.421 178.210 -2.789 RESID 52 (I): CA 65.477 65.477 65.026 0.451 RESID 52 (I): CB 38.703 38.703 37.534 1.169 RESID 52 (I): H 8.388 8.388 8.290 0.098 RESID 53 (R): N 121.323 121.323 120.391 0.932 RESID 53 (R): HA 3.920 3.920 4.045 -0.124 RESID 53 (R): C 176.463 176.463 178.163 -1.700 RESID 53 (R): CA 59.458 59.458 59.630 -0.172 RESID 53 (R): CB 30.296 30.296 29.906 0.390 RESID 53 (R): H 7.831 7.831 7.577 0.254 RESID 54 (D): N 119.945 119.945 119.632 0.313 RESID 54 (D): HA 4.319 4.319 4.427 -0.108 RESID 54 (D): C 175.314 175.314 177.740 -2.426 RESID 54 (D): CA 57.126 57.126 56.533 0.593 RESID 54 (D): CB 40.074 40.074 40.535 -0.461 RESID 54 (D): H 8.760 8.760 7.825 0.935 RESID 55 (E): N 117.530 117.530 118.914 -1.384 RESID 55 (E): HA 4.239 4.239 3.984 0.255 RESID 55 (E): C 175.224 175.224 177.982 -2.758 RESID 55 (E): CA 56.852 56.852 57.612 -0.760 RESID 55 (E): CB 29.329 29.329 29.546 -0.217 RESID 55 (E): H 8.701 8.701 7.982 0.719 RESID 56 (M): N 113.874 113.874 116.367 -2.493 RESID 56 (M): HA 4.566 4.566 4.371 0.195 RESID 56 (M): C 173.968 173.968 176.839 -2.871 RESID 56 (M): CA 55.539 55.539 54.763 0.776 RESID 56 (M): CB 34.094 34.094 33.400 0.694 RESID 56 (M): H 7.464 7.464 7.680 -0.216 RESID 57 (G): N 107.900 107.900 106.275 1.625 RESID 57 (G): C 171.496 171.496 173.407 -1.911 RESID 57 (G): CA 46.561 46.561 45.083 1.478 RESID 57 (G): H 7.291 7.291 7.884 -0.593 RESID 58 (V): N 117.126 117.126 119.841 -2.715 RESID 58 (V): HA 4.283 4.283 4.254 0.029 RESID 58 (V): C 171.116 171.116 174.594 -3.478 RESID 58 (V): CA 60.487 60.487 60.660 -0.173 RESID 58 (V): CB 34.837 34.837 32.873 1.964 RESID 58 (V): H 6.970 6.970 7.496 -0.526 RESID 59 (S): N 122.188 122.188 122.279 -0.091 RESID 59 (S): HA 4.432 4.432 4.499 -0.067 RESID 59 (S): C 170.766 170.766 174.719 -3.953 RESID 59 (S): CA 56.563 56.563 57.465 -0.902 RESID 59 (S): CB 63.106 63.106 63.565 -0.459 RESID 59 (S): H 8.609 8.609 8.507 0.102 RESID 60 (I): N 128.230 128.230 127.081 1.149 RESID 60 (I): HA 4.033 4.033 4.273 -0.240 RESID 60 (I): CA 58.127 58.127 58.456 -0.329 RESID 60 (I): CB 38.217 38.217 37.358 0.859 RESID 60 (I): H 8.257 8.257 8.272 -0.015 RESID 61 (P): HA 4.501 4.501 4.676 -0.174 RESID 61 (P): CA 62.352 62.352 62.276 0.076 RESID 61 (P): CB 32.469 32.469 32.843 -0.374 RESID 62 (S): HA 4.058 4.058 4.244 -0.186 RESID 62 (S): C 173.269 173.269 176.288 -3.019 RESID 62 (S): CA 61.511 61.511 61.465 0.046 RESID 62 (S): CB 62.646 62.646 62.516 0.130 RESID 63 (T): N 110.178 110.178 116.420 -6.242 RESID 63 (T): HA 4.066 4.066 4.230 -0.164 RESID 63 (T): C 172.917 172.917 174.913 -1.996 RESID 63 (T): CA 63.007 63.007 64.124 -1.117 RESID 63 (T): CB 69.323 69.323 68.623 0.701 RESID 63 (T): H 7.307 7.307 8.260 -0.953 RESID 64 (H): N 121.862 121.862 117.208 4.654 RESID 64 (H): HA 4.495 4.495 4.799 -0.304 RESID 64 (H): C 171.495 171.495 175.462 -3.967 RESID 64 (H): CA 56.203 56.203 56.433 -0.230 RESID 64 (H): CB 29.814 29.814 30.262 -0.448 RESID 64 (H): H 8.132 8.132 7.697 0.435 RESID 65 (I): N 118.536 118.536 121.445 -2.909 RESID 65 (I): HA 4.165 4.165 4.350 -0.185 RESID 65 (I): C 172.049 172.049 175.699 -3.650 RESID 65 (I): CA 60.576 60.576 60.467 0.109 RESID 65 (I): CB 35.561 35.561 35.395 0.166 RESID 65 (I): H 7.223 7.223 7.353 -0.130 RESID 66 (T): N 114.529 114.529 120.847 -6.318 RESID 66 (T): HA 4.635 4.635 4.679 -0.044 RESID 66 (T): C 172.176 172.176 175.553 -3.377 RESID 66 (T): CA 59.827 59.827 60.395 -0.568 RESID 66 (T): CB 70.679 70.679 71.678 -0.999 RESID 66 (T): H 7.943 7.943 8.048 -0.105 RESID 67 (G): N 109.454 109.454 109.662 -0.208 RESID 67 (G): C 172.080 172.080 175.002 -2.922 RESID 67 (G): CA 47.245 47.245 46.348 0.897 RESID 67 (G): H 8.736 8.736 8.807 -0.071 RESID 68 (K): N 118.551 118.551 120.268 -1.717 RESID 68 (K): HA 3.851 3.851 3.908 -0.057 RESID 68 (K): C 174.455 174.455 177.512 -3.057 RESID 68 (K): CA 58.697 58.697 58.465 0.232 RESID 68 (K): CB 32.350 32.350 32.237 0.113 RESID 68 (K): H 7.968 7.968 7.562 0.406 RESID 69 (Y): N 115.203 115.203 114.632 0.571 RESID 69 (Y): HA 4.213 4.213 4.403 -0.190 RESID 69 (Y): C 171.772 171.772 177.585 -5.813 RESID 69 (Y): CA 59.212 59.212 59.474 -0.262 RESID 69 (Y): CB 38.555 38.555 39.221 -0.666 RESID 69 (Y): H 6.826 6.826 7.347 -0.521 RESID 70 (F): N 112.140 112.140 115.588 -3.448 RESID 70 (F): HA 4.629 4.629 4.746 -0.117 RESID 70 (F): C 171.998 171.998 175.800 -3.802 RESID 70 (F): CA 57.245 57.245 58.366 -1.121 RESID 70 (F): CB 40.329 40.329 37.916 2.413 RESID 70 (F): H 7.327 7.327 8.138 -0.811 RESID 71 (K): N 113.603 113.603 117.995 -4.392 RESID 71 (K): HA 3.875 3.875 4.235 -0.360 RESID 71 (K): C 172.963 172.963 176.195 -3.232 RESID 71 (K): CA 59.667 59.667 57.900 1.767 RESID 71 (K): CB 33.074 33.074 32.998 0.076 RESID 71 (K): H 6.925 6.925 7.702 -0.777 RESID 72 (D): N 110.434 110.434 118.136 -7.702 RESID 72 (D): HA 4.441 4.441 5.282 -0.841 RESID 72 (D): C 172.750 172.750 176.162 -3.412 RESID 72 (D): CA 52.378 52.378 52.659 -0.281 RESID 72 (D): CB 42.426 42.426 44.907 -2.481 RESID 72 (D): H 7.363 7.363 7.425 -0.062 RESID 73 (L): N 120.273 120.273 121.826 -1.553 RESID 73 (L): HA 3.920 3.920 4.014 -0.094 RESID 73 (L): C 176.648 176.648 178.088 -1.440 RESID 73 (L): CA 58.120 58.120 57.822 0.298 RESID 73 (L): CB 42.574 42.574 42.335 0.239 RESID 73 (L): H 9.983 9.983 8.717 1.266 RESID 74 (N): N 119.506 119.506 118.659 0.847 RESID 74 (N): HA 4.405 4.405 4.422 -0.017 RESID 74 (N): C 174.659 174.659 177.547 -2.888 RESID 74 (N): CA 56.287 56.287 55.977 0.310 RESID 74 (N): CB 37.579 37.579 37.543 0.036 RESID 74 (N): H 7.893 7.893 8.296 -0.403 RESID 75 (A): N 125.068 125.068 122.475 2.593 RESID 75 (A): HA 4.097 4.097 4.172 -0.075 RESID 75 (A): C 177.809 177.809 179.922 -2.113 RESID 75 (A): CA 55.365 55.365 54.562 0.803 RESID 75 (A): CB 18.572 18.572 18.198 0.374 RESID 75 (A): H 8.951 8.951 8.158 0.793 RESID 76 (I): N 119.561 119.561 118.950 0.611 RESID 76 (I): HA 3.615 3.615 3.328 0.287 RESID 76 (I): C 175.344 175.344 177.486 -2.142 RESID 76 (I): CA 65.272 65.272 64.967 0.305 RESID 76 (I): CB 39.056 39.056 37.938 1.118 RESID 76 (I): H 8.386 8.386 7.892 0.494 RESID 77 (S): N 114.090 114.090 115.741 -1.651 RESID 77 (S): HA 3.878 3.878 4.203 -0.325 RESID 77 (S): C 173.592 173.592 176.428 -2.836 RESID 77 (S): CA 62.733 62.733 61.441 1.292 RESID 77 (S): CB 62.864 62.864 62.538 0.326 RESID 77 (S): H 8.250 8.250 8.250 -0.000 RESID 78 (R): N 121.670 121.670 119.784 1.886 RESID 78 (R): HA 4.129 4.129 4.135 -0.006 RESID 78 (R): C 176.111 176.111 178.421 -2.310 RESID 78 (R): CA 59.328 59.328 59.218 0.110 RESID 78 (R): CB 29.814 29.814 29.587 0.227 RESID 78 (R): H 8.086 8.086 8.117 -0.031 RESID 79 (T): N 118.928 118.928 114.360 4.568 RESID 79 (T): HA 4.525 4.525 4.165 0.360 RESID 79 (T): C 173.364 173.364 176.103 -2.739 RESID 79 (T): CA 68.289 68.289 65.038 3.251 RESID 79 (T): CB 67.268 67.268 68.297 -1.029 RESID 79 (T): H 8.351 8.351 7.422 0.929 RESID 80 (V): N 120.643 120.643 121.875 -1.232 RESID 80 (V): HA 3.339 3.339 3.554 -0.215 RESID 80 (V): C 174.438 174.438 178.057 -3.619 RESID 80 (V): CA 67.603 67.603 66.848 0.755 RESID 80 (V): CB 31.532 31.532 31.143 0.389 RESID 80 (V): H 8.242 8.242 7.976 0.266 RESID 81 (E): N 118.067 118.067 117.438 0.629 RESID 81 (E): HA 3.943 3.943 3.966 -0.023 RESID 81 (E): C 176.961 176.961 179.221 -2.260 RESID 81 (E): CA 59.974 59.974 59.022 0.952 RESID 81 (E): CB 29.817 29.817 28.803 1.014 RESID 81 (E): H 8.296 8.296 8.005 0.291 RESID 82 (Q): N 119.947 119.947 120.141 -0.194 RESID 82 (Q): HA 4.110 4.110 4.136 -0.026 RESID 82 (Q): C 176.023 176.023 178.290 -2.267 RESID 82 (Q): CA 58.991 58.991 58.316 0.675 RESID 82 (Q): CB 28.136 28.136 28.233 -0.097 RESID 82 (Q): H 8.444 8.444 7.418 1.026 RESID 83 (L): N 119.916 119.916 119.827 0.089 RESID 83 (L): HA 4.075 4.075 3.856 0.219 RESID 83 (L): C 177.753 177.753 178.897 -1.144 RESID 83 (L): CA 57.453 57.453 57.501 -0.048 RESID 83 (L): CB 41.673 41.673 41.410 0.263 RESID 83 (L): H 8.149 8.149 8.529 -0.380 RESID 84 (K): N 121.059 121.059 119.767 1.292 RESID 84 (K): HA 3.951 3.951 3.899 0.052 RESID 84 (K): C 176.055 176.055 178.752 -2.697 RESID 84 (K): CA 59.328 59.328 59.581 -0.253 RESID 84 (K): CB 32.291 32.291 32.251 0.040 RESID 84 (K): H 8.373 8.373 8.140 0.233 RESID 85 (A): N 122.134 122.134 121.424 0.710 RESID 85 (A): HA 4.188 4.188 4.127 0.061 RESID 85 (A): C 177.240 177.240 180.115 -2.875 RESID 85 (A): CA 54.423 54.423 55.025 -0.602 RESID 85 (A): CB 18.193 18.193 18.192 0.001 RESID 85 (A): H 7.854 7.854 7.476 0.378 RESID 86 (E): N 117.813 117.813 117.581 0.232 RESID 86 (E): HA 4.115 4.115 4.049 0.066 RESID 86 (E): C 175.547 175.547 178.942 -3.395 RESID 86 (E): CA 58.199 58.199 58.529 -0.330 RESID 86 (E): CB 29.841 29.841 29.225 0.616 RESID 86 (E): H 8.059 8.059 8.110 -0.051 RESID 87 (S): N 114.771 114.771 114.800 -0.029 RESID 87 (S): HA 4.362 4.362 4.300 0.062 RESID 87 (S): C 172.405 172.405 175.948 -3.543 RESID 87 (S): CA 59.806 59.806 60.061 -0.255 RESID 87 (S): CB 63.528 63.528 62.936 0.592 RESID 87 (S): H 7.908 7.908 8.068 -0.160 RESID 88 (A): N 124.277 124.277 124.705 -0.428 RESID 88 (A): HA 4.284 4.284 4.128 0.156 RESID 88 (A): C 175.489 175.489 178.725 -3.236 RESID 88 (A): CA 53.087 53.087 54.623 -1.536 RESID 88 (A): CB 18.792 18.792 18.815 -0.023 RESID 88 (A): H 7.812 7.812 7.697 0.115 RESID 89 (L): N 119.411 119.411 118.231 1.180 RESID 89 (L): HA 4.219 4.219 4.384 -0.165 RESID 89 (L): C 175.025 175.025 177.785 -2.760 RESID 89 (L): CA 55.608 55.608 55.931 -0.323 RESID 89 (L): CB 42.213 42.213 41.838 0.375 RESID 89 (L): H 7.769 7.769 7.880 -0.111 N HA C CA CB H RESID 3 (G): 0.741 ----- -3.019 -0.389 ----- 0.139 RESID 4 (E): 1.495 0.188 -3.083 -0.055 0.527 -0.511 RESID 5 (E): 0.627 0.030 -2.512 -0.241 0.142 0.694 RESID 6 (V): 0.247 -0.221 -2.877 0.934 0.631 0.571 RESID 7 (K): -0.969 -0.168 -3.591 0.464 0.181 0.560 RESID 8 (E): -2.361 0.175 -2.307 -0.472 -0.024 -0.038 RESID 9 (K): 0.223 -0.078 -1.906 0.176 -0.177 0.058 RESID 10 (I): 0.885 0.009 -3.741 0.837 -0.396 0.310 RESID 11 (R): 1.561 -0.409 -3.428 1.752 1.126 0.791 RESID 12 (R): -3.196 -0.242 -3.452 1.254 -0.101 0.391 RESID 13 (Y): -1.112 -0.052 -2.409 0.663 0.728 0.071 RESID 14 (I): -1.386 -0.202 -1.685 0.505 0.223 0.839 RESID 15 (M): -0.521 -0.234 -2.926 0.428 0.564 1.035 RESID 16 (E): -1.354 -0.149 -3.049 0.298 0.174 0.903 RESID 17 (D): -0.924 0.070 -3.758 -0.032 1.049 0.444 RESID 18 (L): -4.279 0.338 -2.755 -0.847 -1.457 -0.008 RESID 19 (I): 4.336 -0.288 -1.587 2.637 -1.896 0.161 RESID 20 (G): -2.477 ----- ----- -0.588 ----- -0.327 RESID 21 (P): ----- -0.137 -1.740 1.146 -0.216 ----- RESID 22 (S): 0.112 -0.033 -2.208 0.716 0.923 0.295 RESID 23 (A): 1.781 -0.305 -1.164 1.616 -0.003 0.613 RESID 24 (K): -1.316 0.203 -4.164 0.152 0.233 0.144 RESID 25 (E): 0.688 0.200 -2.889 -1.328 0.221 -0.382 RESID 26 (D): -0.165 -0.311 -2.467 0.356 -0.043 -0.151 RESID 27 (E): -1.147 -0.153 -3.833 -1.372 0.020 -0.167 RESID 28 (L): 0.809 0.208 -2.985 0.743 2.605 -0.150 RESID 29 (D): 2.434 0.047 -2.146 0.357 -1.488 0.834 RESID 30 (D): 2.259 -0.135 -4.227 1.052 -0.970 -0.007 RESID 31 (Q): -6.251 0.100 -0.942 -0.292 0.166 0.228 RESID 32 (T): 3.222 -0.274 ----- 0.573 1.191 0.416 RESID 33 (P): ----- 0.011 -4.806 -0.985 -1.202 ----- RESID 34 (L): 3.649 0.147 -1.934 -0.093 1.133 0.105 RESID 35 (L): -0.522 0.437 -0.156 -1.330 -0.669 0.757 RESID 36 (E): 3.907 -0.022 -2.562 0.558 0.655 -0.316 RESID 37 (W): -3.881 0.388 -3.265 -2.216 0.131 -0.220 RESID 38 (G): -0.462 ----- -3.891 0.403 ----- -0.022 RESID 39 (I): 5.559 -0.406 -1.083 1.618 0.368 0.317 RESID 40 (L): -7.144 0.214 -3.604 -1.616 2.237 -0.400 RESID 41 (N): -4.401 -0.181 -3.591 0.077 -0.252 0.565 RESID 42 (S): -1.482 -0.135 -4.730 -0.532 3.236 0.571 RESID 43 (M): 0.324 0.153 ----- 0.224 1.315 -0.069 RESID 44 (N): -2.051 0.083 -1.619 -2.592 -0.764 0.361 RESID 45 (I): 0.116 -0.082 -3.018 0.892 -0.143 0.187 RESID 46 (V): 3.567 -0.048 -2.449 0.266 0.842 -0.177 RESID 47 (K): -1.349 -0.250 ----- 0.574 -0.162 -0.467 RESID 48 (L): -1.194 0.115 -3.484 -0.244 -0.246 0.319 RESID 49 (M): -1.272 -0.223 -1.707 0.984 0.240 0.185 RESID 50 (V): 6.529 -0.321 -3.532 2.105 0.925 0.529 RESID 51 (Y): -1.310 0.159 -2.799 -0.073 -0.125 0.211 RESID 52 (I): 0.969 -0.300 -2.789 0.451 1.169 0.098 RESID 53 (R): 0.932 -0.124 -1.700 -0.172 0.390 0.254 RESID 54 (D): 0.313 -0.108 -2.426 0.593 -0.461 0.935 RESID 55 (E): -1.384 0.255 -2.758 -0.760 -0.217 0.719 RESID 56 (M): -2.493 0.195 -2.871 0.776 0.694 -0.216 RESID 57 (G): 1.625 ----- -1.911 1.478 ----- -0.593 RESID 58 (V): -2.715 0.029 -3.478 -0.173 1.964 -0.526 RESID 59 (S): -0.091 -0.067 -3.953 -0.902 -0.459 0.102 RESID 60 (I): 1.149 -0.240 ----- -0.329 0.859 -0.015 RESID 61 (P): ----- -0.174 ----- 0.076 -0.374 ----- RESID 62 (S): ----- -0.186 -3.019 0.046 0.130 ----- RESID 63 (T): -6.242 -0.164 -1.996 -1.117 0.701 -0.953 RESID 64 (H): 4.654 -0.304 -3.967 -0.230 -0.448 0.435 RESID 65 (I): -2.909 -0.185 -3.650 0.109 0.166 -0.130 RESID 66 (T): -6.318 -0.044 -3.377 -0.568 -0.999 -0.105 RESID 67 (G): -0.208 ----- -2.922 0.897 ----- -0.071 RESID 68 (K): -1.717 -0.057 -3.057 0.232 0.113 0.406 RESID 69 (Y): 0.571 -0.190 -5.813 -0.262 -0.666 -0.521 RESID 70 (F): -3.448 -0.117 -3.802 -1.121 2.413 -0.811 RESID 71 (K): -4.392 -0.360 -3.232 1.767 0.076 -0.777 RESID 72 (D): -7.702 -0.841 -3.412 -0.281 -2.481 -0.062 RESID 73 (L): -1.553 -0.094 -1.440 0.298 0.239 1.266 RESID 74 (N): 0.847 -0.017 -2.888 0.310 0.036 -0.403 RESID 75 (A): 2.593 -0.075 -2.113 0.803 0.374 0.793 RESID 76 (I): 0.611 0.287 -2.142 0.305 1.118 0.494 RESID 77 (S): -1.651 -0.325 -2.836 1.292 0.326 -0.000 RESID 78 (R): 1.886 -0.006 -2.310 0.110 0.227 -0.031 RESID 79 (T): 4.568 0.360 -2.739 3.251 -1.029 0.929 RESID 80 (V): -1.232 -0.215 -3.619 0.755 0.389 0.266 RESID 81 (E): 0.629 -0.023 -2.260 0.952 1.014 0.291 RESID 82 (Q): -0.194 -0.026 -2.267 0.675 -0.097 1.026 RESID 83 (L): 0.089 0.219 -1.144 -0.048 0.263 -0.380 RESID 84 (K): 1.292 0.052 -2.697 -0.253 0.040 0.233 RESID 85 (A): 0.710 0.061 -2.875 -0.602 0.001 0.378 RESID 86 (E): 0.232 0.066 -3.395 -0.330 0.616 -0.051 RESID 87 (S): -0.029 0.062 -3.543 -0.255 0.592 -0.160 RESID 88 (A): -0.428 0.156 -3.236 -1.536 -0.023 0.115 RESID 89 (L): 1.180 -0.165 -2.760 -0.323 0.375 -0.111 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 83 Average Difference: 0.329 +/- 2.733 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 93 Average Difference: 0.039 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 2.981 ppm Count: 82 Average Difference: 2.832 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 88 Average Difference: -0.176 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 83 Average Difference: -0.191 +/- 0.960 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 83 Average Difference: -0.157 +/- 0.461 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 5.150 -0.446 RESID 2 (D): C 173.822 173.822 177.663 -3.841 RESID 2 (D): CA 54.130 54.130 53.428 0.702 RESID 2 (D): CB 41.601 41.601 43.125 -1.524 RESID 3 (G): N 109.376 109.376 109.397 -0.021 RESID 3 (G): C 172.786 172.786 175.660 -2.874 RESID 3 (G): CA 46.704 46.704 47.768 -1.064 RESID 3 (G): H 8.712 8.712 8.736 -0.024 RESID 4 (E): N 120.623 120.623 121.380 -0.757 RESID 4 (E): HA 4.207 4.207 4.000 0.207 RESID 4 (E): C 175.198 175.198 179.002 -3.804 RESID 4 (E): CA 58.159 58.159 58.789 -0.630 RESID 4 (E): CB 29.793 29.793 28.967 0.826 RESID 4 (E): H 8.280 8.280 8.940 -0.660 RESID 5 (E): N 121.684 121.684 121.108 0.576 RESID 5 (E): HA 4.173 4.173 4.125 0.048 RESID 5 (E): C 175.720 175.720 178.866 -3.146 RESID 5 (E): CA 58.648 58.648 58.899 -0.251 RESID 5 (E): CB 29.819 29.819 29.803 0.016 RESID 5 (E): H 8.254 8.254 7.654 0.600 RESID 6 (V): N 120.195 120.195 120.632 -0.437 RESID 6 (V): HA 3.594 3.594 3.518 0.076 RESID 6 (V): C 174.638 174.638 178.077 -3.439 RESID 6 (V): CA 66.621 66.621 66.731 -0.110 RESID 6 (V): CB 32.041 32.041 31.580 0.461 RESID 6 (V): H 8.137 8.137 8.278 -0.141 RESID 7 (K): N 118.688 118.688 118.878 -0.190 RESID 7 (K): HA 3.776 3.776 3.967 -0.191 RESID 7 (K): C 175.192 175.192 178.956 -3.764 RESID 7 (K): CA 60.903 60.903 60.170 0.733 RESID 7 (K): CB 32.251 32.251 32.200 0.050 RESID 7 (K): H 8.099 8.099 8.180 -0.081 RESID 8 (E): N 117.138 117.138 119.740 -2.602 RESID 8 (E): HA 4.188 4.188 4.039 0.149 RESID 8 (E): C 176.405 176.405 178.786 -2.381 RESID 8 (E): CA 58.635 58.635 59.108 -0.473 RESID 8 (E): CB 29.149 29.149 29.111 0.038 RESID 8 (E): H 7.875 7.875 7.939 -0.064 RESID 9 (K): N 119.639 119.639 119.699 -0.060 RESID 9 (K): HA 4.072 4.072 4.181 -0.109 RESID 9 (K): C 177.376 177.376 179.315 -1.939 RESID 9 (K): CA 59.994 59.994 59.788 0.206 RESID 9 (K): CB 32.471 32.471 32.687 -0.216 RESID 9 (K): H 8.102 8.102 7.957 0.145 RESID 10 (I): N 119.456 119.456 119.085 0.371 RESID 10 (I): HA 3.713 3.713 3.807 -0.094 RESID 10 (I): C 174.153 174.153 177.767 -3.614 RESID 10 (I): CA 65.549 65.549 65.682 -0.133 RESID 10 (I): CB 37.522 37.522 37.969 -0.447 RESID 10 (I): H 8.210 8.210 8.235 -0.025 RESID 11 (R): N 121.172 121.172 119.299 1.873 RESID 11 (R): HA 3.608 3.608 4.016 -0.408 RESID 11 (R): C 174.925 174.925 178.351 -3.426 RESID 11 (R): CA 60.617 60.617 59.056 1.561 RESID 11 (R): CB 30.480 30.480 29.317 1.163 RESID 11 (R): H 8.851 8.851 8.441 0.410 RESID 12 (R): N 116.578 116.578 119.877 -3.299 RESID 12 (R): HA 3.935 3.935 4.177 -0.242 RESID 12 (R): C 174.817 174.817 178.359 -3.542 RESID 12 (R): CA 59.162 59.162 58.146 1.016 RESID 12 (R): CB 29.476 29.476 29.615 -0.139 RESID 12 (R): H 8.126 8.126 7.544 0.582 RESID 13 (Y): N 119.994 119.994 121.002 -1.008 RESID 13 (Y): HA 4.047 4.047 4.108 -0.061 RESID 13 (Y): C 175.273 175.273 177.755 -2.482 RESID 13 (Y): CA 61.856 61.856 61.155 0.701 RESID 13 (Y): CB 38.459 38.459 37.769 0.690 RESID 13 (Y): H 7.758 7.758 7.719 0.039 RESID 14 (I): N 117.754 117.754 119.865 -2.111 RESID 14 (I): HA 3.239 3.239 3.448 -0.209 RESID 14 (I): C 175.425 175.425 177.381 -1.956 RESID 14 (I): CA 65.826 65.826 65.515 0.311 RESID 14 (I): CB 37.782 37.782 37.698 0.084 RESID 14 (I): H 8.464 8.464 7.977 0.487 RESID 15 (M): N 116.173 116.173 116.967 -0.794 RESID 15 (M): HA 3.939 3.939 4.162 -0.223 RESID 15 (M): C 174.676 174.676 177.826 -3.150 RESID 15 (M): CA 59.276 59.276 58.947 0.329 RESID 15 (M): CB 32.885 32.885 32.317 0.568 RESID 15 (M): H 8.265 8.265 7.398 0.867 RESID 16 (E): N 116.398 116.398 118.827 -2.429 RESID 16 (E): HA 3.980 3.980 4.118 -0.138 RESID 16 (E): C 175.158 175.158 178.170 -3.012 RESID 16 (E): CA 58.767 58.767 58.604 0.163 RESID 16 (E): CB 30.078 30.078 29.779 0.299 RESID 16 (E): H 8.619 8.619 7.703 0.916 RESID 17 (D): N 116.973 116.973 118.006 -1.033 RESID 17 (D): HA 4.591 4.591 4.509 0.082 RESID 17 (D): C 174.240 174.240 178.081 -3.841 RESID 17 (D): CA 55.438 55.438 55.888 -0.450 RESID 17 (D): CB 42.657 42.657 41.275 1.382 RESID 17 (D): H 8.119 8.119 7.720 0.399 RESID 18 (L): N 115.667 115.667 118.853 -3.186 RESID 18 (L): HA 4.488 4.488 4.264 0.224 RESID 18 (L): C 175.062 175.062 177.928 -2.866 RESID 18 (L): CA 56.075 56.075 56.309 -0.234 RESID 18 (L): CB 41.096 41.096 42.671 -1.575 RESID 18 (L): H 7.162 7.162 7.119 0.043 RESID 19 (I): N 120.763 120.763 117.374 3.389 RESID 19 (I): HA 3.979 3.979 4.270 -0.291 RESID 19 (I): C 174.557 174.557 175.380 -0.823 RESID 19 (I): CA 63.809 63.809 61.086 2.723 RESID 19 (I): CB 38.044 38.044 39.752 -1.708 RESID 19 (I): H 8.017 8.017 7.849 0.168 RESID 20 (G): N 108.619 108.619 109.324 -0.705 RESID 20 (G): CA 44.560 44.560 45.076 -0.516 RESID 20 (G): H 8.126 8.126 8.458 -0.332 RESID 21 (P): HA 4.385 4.385 4.529 -0.144 RESID 21 (P): C 174.855 174.855 177.125 -2.270 RESID 21 (P): CA 64.406 64.406 63.876 0.530 RESID 21 (P): CB 32.027 32.027 31.845 0.182 RESID 22 (S): N 114.165 114.165 113.203 0.962 RESID 22 (S): HA 4.394 4.394 4.285 0.109 RESID 22 (S): C 171.708 171.708 174.649 -2.941 RESID 22 (S): CA 58.871 58.871 59.201 -0.330 RESID 22 (S): CB 63.473 63.473 63.028 0.445 RESID 22 (S): H 8.279 8.279 8.077 0.202 RESID 23 (A): N 125.151 125.151 124.359 0.792 RESID 23 (A): HA 4.250 4.250 4.655 -0.405 RESID 23 (A): C 174.903 174.903 176.202 -1.299 RESID 23 (A): CA 52.851 52.851 50.901 1.950 RESID 23 (A): CB 19.376 19.376 19.092 0.284 RESID 23 (A): H 8.040 8.040 7.374 0.666 RESID 24 (K): N 120.823 120.823 122.175 -1.352 RESID 24 (K): HA 4.346 4.346 4.199 0.147 RESID 24 (K): C 174.522 174.522 177.598 -3.076 RESID 24 (K): CA 55.938 55.938 55.997 -0.059 RESID 24 (K): CB 33.187 33.187 33.054 0.133 RESID 24 (K): H 8.306 8.306 8.111 0.195 RESID 25 (E): N 121.186 121.186 118.405 2.781 RESID 25 (E): HA 4.114 4.114 4.011 0.103 RESID 25 (E): C 173.808 173.808 176.876 -3.068 RESID 25 (E): CA 58.023 58.023 58.816 -0.793 RESID 25 (E): CB 29.769 29.769 29.853 -0.084 RESID 25 (E): H 8.569 8.569 8.763 -0.194 RESID 26 (D): N 117.111 117.111 116.656 0.455 RESID 26 (D): HA 4.569 4.569 4.799 -0.230 RESID 26 (D): C 173.265 173.265 174.830 -1.565 RESID 26 (D): CA 54.061 54.061 53.340 0.721 RESID 26 (D): CB 40.742 40.742 40.786 -0.044 RESID 26 (D): H 8.139 8.139 8.079 0.060 RESID 27 (E): N 118.932 118.932 119.421 -0.489 RESID 27 (E): HA 4.239 4.239 4.755 -0.516 RESID 27 (E): C 172.838 172.838 175.755 -2.917 RESID 27 (E): CA 56.645 56.645 57.152 -0.507 RESID 27 (E): CB 30.703 30.703 32.110 -1.407 RESID 27 (E): H 7.859 7.859 7.913 -0.054 RESID 28 (L): N 121.726 121.726 121.026 0.700 RESID 28 (L): HA 4.570 4.570 4.317 0.253 RESID 28 (L): C 172.438 172.438 176.112 -3.674 RESID 28 (L): CA 54.503 54.503 54.902 -0.399 RESID 28 (L): CB 43.342 43.342 42.064 1.278 RESID 28 (L): H 7.671 7.671 7.996 -0.325 RESID 29 (D): N 126.685 126.685 121.977 4.708 RESID 29 (D): HA 4.822 4.822 4.773 0.049 RESID 29 (D): C 173.732 173.732 176.626 -2.894 RESID 29 (D): CA 52.855 52.855 53.375 -0.520 RESID 29 (D): CB 43.124 43.124 45.297 -2.173 RESID 29 (D): H 8.950 8.950 7.721 1.229 RESID 30 (D): N 120.317 120.317 120.871 -0.554 RESID 30 (D): HA 4.247 4.247 4.371 -0.124 RESID 30 (D): C 172.143 172.143 177.070 -4.927 RESID 30 (D): CA 57.352 57.352 57.609 -0.257 RESID 30 (D): CB 40.160 40.160 40.920 -0.760 RESID 30 (D): H 8.500 8.500 8.631 -0.131 RESID 31 (Q): N 111.109 111.109 115.306 -4.197 RESID 31 (Q): HA 4.590 4.590 4.648 -0.058 RESID 31 (Q): C 174.343 174.343 175.865 -1.522 RESID 31 (Q): CA 54.437 54.437 54.845 -0.408 RESID 31 (Q): CB 30.038 30.038 29.496 0.542 RESID 31 (Q): H 8.234 8.234 8.153 0.081 RESID 32 (T): N 123.333 123.333 119.486 3.847 RESID 32 (T): HA 3.856 3.856 4.196 -0.340 RESID 32 (T): CA 62.805 62.805 62.061 0.744 RESID 32 (T): CB 69.907 69.907 68.859 1.048 RESID 32 (T): H 7.663 7.663 7.228 0.435 RESID 33 (P): HA 4.823 4.823 4.550 0.273 RESID 33 (P): C 172.190 172.190 176.938 -4.748 RESID 33 (P): CA 61.670 61.670 62.916 -1.246 RESID 33 (P): CB 29.880 29.880 31.217 -1.337 RESID 34 (L): N 126.562 126.562 123.891 2.671 RESID 34 (L): HA 3.820 3.820 3.667 0.153 RESID 34 (L): C 176.590 176.590 178.606 -2.016 RESID 34 (L): CA 57.808 57.808 58.062 -0.255 RESID 34 (L): CB 42.569 42.569 41.477 1.092 RESID 34 (L): H 7.988 7.988 7.968 0.020 RESID 35 (L): N 117.687 117.687 118.350 -0.663 RESID 35 (L): HA 4.539 4.539 4.152 0.387 RESID 35 (L): C 178.411 178.411 178.710 -0.299 RESID 35 (L): CA 56.531 56.531 57.295 -0.764 RESID 35 (L): CB 41.338 41.338 41.918 -0.580 RESID 35 (L): H 8.184 8.184 7.528 0.656 RESID 36 (E): N 121.488 121.488 119.929 1.559 RESID 36 (E): HA 4.118 4.118 4.123 -0.005 RESID 36 (E): C 175.984 175.984 178.844 -2.860 RESID 36 (E): CA 59.264 59.264 59.043 0.221 RESID 36 (E): CB 29.608 29.608 29.385 0.223 RESID 36 (E): H 7.857 7.857 8.374 -0.517 RESID 37 (W): N 115.319 115.319 118.611 -3.292 RESID 37 (W): HA 4.950 4.950 4.518 0.432 RESID 37 (W): C 174.270 174.270 177.718 -3.448 RESID 37 (W): CA 56.075 56.075 57.504 -1.429 RESID 37 (W): CB 29.050 29.050 29.558 -0.508 RESID 37 (W): H 8.180 8.180 7.986 0.194 RESID 38 (G): N 106.793 106.793 107.076 -0.283 RESID 38 (G): C 171.784 171.784 175.429 -3.645 RESID 38 (G): CA 46.275 46.275 45.664 0.611 RESID 38 (G): H 7.704 7.704 7.723 -0.019 RESID 39 (I): N 120.597 120.597 113.367 7.230 RESID 39 (I): HA 3.753 3.753 4.240 -0.487 RESID 39 (I): C 174.148 174.148 175.089 -0.941 RESID 39 (I): CA 63.934 63.934 61.806 2.128 RESID 39 (I): CB 38.673 38.673 38.634 0.039 RESID 39 (I): H 7.697 7.697 7.544 0.153 RESID 40 (L): N 115.102 115.102 121.989 -6.887 RESID 40 (L): HA 4.934 4.934 4.730 0.204 RESID 40 (L): C 172.286 172.286 175.390 -3.104 RESID 40 (L): CA 52.249 52.249 53.873 -1.624 RESID 40 (L): CB 43.454 43.454 41.326 2.128 RESID 40 (L): H 7.307 7.307 7.671 -0.364 RESID 41 (N): N 117.306 117.306 121.684 -4.378 RESID 41 (N): HA 4.589 4.589 4.846 -0.257 RESID 41 (N): C 171.807 171.807 175.153 -3.346 RESID 41 (N): CA 52.017 52.017 52.392 -0.375 RESID 41 (N): CB 39.872 39.872 41.613 -1.741 RESID 41 (N): H 8.466 8.466 8.316 0.150 RESID 42 (S): N 113.236 113.236 115.901 -2.665 RESID 42 (S): HA 4.116 4.116 4.199 -0.083 RESID 42 (S): C 171.631 171.631 176.354 -4.723 RESID 42 (S): CA 60.951 60.951 61.748 -0.798 RESID 42 (S): CB 65.868 65.868 62.965 2.903 RESID 42 (S): H 9.138 9.138 8.586 0.552 RESID 43 (M): N 118.797 118.797 116.592 2.205 RESID 43 (M): HA 4.467 4.467 4.450 0.017 RESID 43 (M): CA 57.429 57.429 57.304 0.125 RESID 43 (M): CB 32.494 32.494 31.887 0.607 RESID 43 (M): H 8.292 8.292 8.343 -0.051 RESID 44 (N): N 117.701 117.701 118.339 -0.638 RESID 44 (N): HA 4.686 4.686 4.682 0.004 RESID 44 (N): C 175.889 175.889 177.156 -1.267 RESID 44 (N): CA 53.826 53.826 54.883 -1.057 RESID 44 (N): CB 38.484 38.484 38.254 0.230 RESID 44 (N): H 8.299 8.299 7.783 0.516 RESID 45 (I): N 122.124 122.124 120.604 1.520 RESID 45 (I): HA 3.783 3.783 3.964 -0.181 RESID 45 (I): C 174.370 174.370 176.912 -2.542 RESID 45 (I): CA 64.892 64.892 64.094 0.798 RESID 45 (I): CB 37.778 37.778 37.956 -0.178 RESID 45 (I): H 8.417 8.417 8.104 0.313 RESID 46 (V): N 120.176 120.176 117.918 2.258 RESID 46 (V): HA 3.714 3.714 3.799 -0.085 RESID 46 (V): C 175.129 175.129 177.217 -2.088 RESID 46 (V): CA 66.227 66.227 66.177 0.050 RESID 46 (V): CB 31.294 31.294 30.864 0.430 RESID 46 (V): H 7.394 7.394 7.758 -0.364 RESID 47 (K): N 118.640 118.640 119.751 -1.111 RESID 47 (K): HA 4.005 4.005 4.203 -0.198 RESID 47 (K): CA 60.033 60.033 59.509 0.524 RESID 47 (K): CB 32.093 32.093 32.069 0.024 RESID 47 (K): H 7.221 7.221 7.366 -0.145 RESID 48 (L): N 119.812 119.812 121.011 -1.199 RESID 48 (L): HA 4.261 4.261 4.120 0.141 RESID 48 (L): C 175.105 175.105 178.776 -3.671 RESID 48 (L): CA 57.717 57.717 58.127 -0.410 RESID 48 (L): CB 41.683 41.683 41.969 -0.286 RESID 48 (L): H 7.812 7.812 7.799 0.013 RESID 49 (M): N 118.031 118.031 117.671 0.360 RESID 49 (M): HA 3.919 3.919 4.192 -0.273 RESID 49 (M): C 176.673 176.673 178.782 -2.109 RESID 49 (M): CA 60.304 60.304 59.587 0.717 RESID 49 (M): CB 33.071 33.071 32.717 0.354 RESID 49 (M): H 8.583 8.583 8.145 0.438 RESID 50 (V): N 122.370 122.370 116.966 5.404 RESID 50 (V): HA 3.497 3.497 3.783 -0.285 RESID 50 (V): C 173.639 173.639 177.177 -3.538 RESID 50 (V): CA 67.182 67.182 65.573 1.609 RESID 50 (V): CB 31.551 31.551 30.791 0.760 RESID 50 (V): H 8.246 8.246 7.954 0.292 RESID 51 (Y): N 121.444 121.444 121.958 -0.514 RESID 51 (Y): HA 4.110 4.110 3.934 0.176 RESID 51 (Y): C 174.688 174.688 177.257 -2.569 RESID 51 (Y): CA 61.795 61.795 61.988 -0.193 RESID 51 (Y): CB 38.036 38.036 38.417 -0.381 RESID 51 (Y): H 7.774 7.774 7.462 0.312 RESID 52 (I): N 118.347 118.347 119.319 -0.972 RESID 52 (I): HA 3.283 3.283 3.654 -0.371 RESID 52 (I): C 175.421 175.421 178.029 -2.608 RESID 52 (I): CA 65.477 65.477 64.671 0.806 RESID 52 (I): CB 38.703 38.703 38.054 0.648 RESID 52 (I): H 8.388 8.388 8.407 -0.019 RESID 53 (R): N 121.323 121.323 118.736 2.587 RESID 53 (R): HA 3.920 3.920 4.087 -0.167 RESID 53 (R): C 176.463 176.463 177.874 -1.411 RESID 53 (R): CA 59.458 59.458 58.944 0.514 RESID 53 (R): CB 30.296 30.296 29.143 1.153 RESID 53 (R): H 7.831 7.831 8.111 -0.280 RESID 54 (D): N 119.945 119.945 118.352 1.593 RESID 54 (D): HA 4.319 4.319 4.439 -0.120 RESID 54 (D): C 175.314 175.314 177.661 -2.347 RESID 54 (D): CA 57.126 57.126 56.495 0.631 RESID 54 (D): CB 40.074 40.074 40.933 -0.859 RESID 54 (D): H 8.760 8.760 7.421 1.339 RESID 55 (E): N 117.530 117.530 118.522 -0.992 RESID 55 (E): HA 4.239 4.239 4.080 0.159 RESID 55 (E): C 175.224 175.224 178.218 -2.994 RESID 55 (E): CA 56.852 56.852 58.216 -1.364 RESID 55 (E): CB 29.329 29.329 29.860 -0.531 RESID 55 (E): H 8.701 8.701 8.042 0.659 RESID 56 (M): N 113.874 113.874 115.127 -1.253 RESID 56 (M): HA 4.566 4.566 4.418 0.148 RESID 56 (M): C 173.968 173.968 176.965 -2.997 RESID 56 (M): CA 55.539 55.539 55.430 0.109 RESID 56 (M): CB 34.094 34.094 33.657 0.437 RESID 56 (M): H 7.464 7.464 7.702 -0.238 RESID 57 (G): N 107.900 107.900 105.937 1.963 RESID 57 (G): C 171.496 171.496 174.004 -2.508 RESID 57 (G): CA 46.561 46.561 44.950 1.611 RESID 57 (G): H 7.291 7.291 7.888 -0.597 RESID 58 (V): N 117.126 117.126 120.835 -3.709 RESID 58 (V): HA 4.283 4.283 4.310 -0.027 RESID 58 (V): C 171.116 171.116 175.081 -3.965 RESID 58 (V): CA 60.487 60.487 60.526 -0.039 RESID 58 (V): CB 34.837 34.837 32.524 2.313 RESID 58 (V): H 6.970 6.970 7.536 -0.566 RESID 59 (S): N 122.188 122.188 122.464 -0.276 RESID 59 (S): HA 4.432 4.432 4.452 -0.020 RESID 59 (S): C 170.766 170.766 174.414 -3.648 RESID 59 (S): CA 56.563 56.563 57.806 -1.242 RESID 59 (S): CB 63.106 63.106 62.694 0.412 RESID 59 (S): H 8.609 8.609 8.537 0.072 RESID 60 (I): N 128.230 128.230 127.537 0.693 RESID 60 (I): HA 4.033 4.033 4.166 -0.133 RESID 60 (I): CA 58.127 58.127 58.996 -0.869 RESID 60 (I): CB 38.217 38.217 37.673 0.544 RESID 60 (I): H 8.257 8.257 7.801 0.456 RESID 61 (P): HA 4.501 4.501 4.651 -0.150 RESID 61 (P): CA 62.352 62.352 61.995 0.357 RESID 61 (P): CB 32.469 32.469 32.595 -0.126 RESID 62 (S): HA 4.058 4.058 4.180 -0.122 RESID 62 (S): C 173.269 173.269 176.677 -3.408 RESID 62 (S): CA 61.511 61.511 61.577 -0.066 RESID 62 (S): CB 62.646 62.646 62.834 -0.188 RESID 63 (T): N 110.178 110.178 115.491 -5.313 RESID 63 (T): HA 4.066 4.066 4.182 -0.116 RESID 63 (T): C 172.917 172.917 175.541 -2.624 RESID 63 (T): CA 63.007 63.007 64.040 -1.033 RESID 63 (T): CB 69.323 69.323 68.662 0.661 RESID 63 (T): H 7.307 7.307 8.276 -0.969 RESID 64 (H): N 121.862 121.862 119.345 2.517 RESID 64 (H): HA 4.495 4.495 4.647 -0.152 RESID 64 (H): C 171.495 171.495 175.268 -3.773 RESID 64 (H): CA 56.203 56.203 57.376 -1.173 RESID 64 (H): CB 29.814 29.814 30.793 -0.979 RESID 64 (H): H 8.132 8.132 7.620 0.512 RESID 65 (I): N 118.536 118.536 122.415 -3.879 RESID 65 (I): HA 4.165 4.165 4.027 0.138 RESID 65 (I): C 172.049 172.049 175.468 -3.419 RESID 65 (I): CA 60.576 60.576 60.971 -0.395 RESID 65 (I): CB 35.561 35.561 35.096 0.465 RESID 65 (I): H 7.223 7.223 7.502 -0.279 RESID 66 (T): N 114.529 114.529 121.479 -6.950 RESID 66 (T): HA 4.635 4.635 4.596 0.039 RESID 66 (T): C 172.176 172.176 175.251 -3.075 RESID 66 (T): CA 59.827 59.827 60.692 -0.865 RESID 66 (T): CB 70.679 70.679 72.315 -1.636 RESID 66 (T): H 7.943 7.943 8.007 -0.064 RESID 67 (G): N 109.454 109.454 110.973 -1.519 RESID 67 (G): C 172.080 172.080 175.025 -2.945 RESID 67 (G): CA 47.245 47.245 46.395 0.850 RESID 67 (G): H 8.736 8.736 8.730 0.006 RESID 68 (K): N 118.551 118.551 120.894 -2.343 RESID 68 (K): HA 3.851 3.851 3.813 0.038 RESID 68 (K): C 174.455 174.455 177.825 -3.370 RESID 68 (K): CA 58.697 58.697 58.773 -0.076 RESID 68 (K): CB 32.350 32.350 32.120 0.230 RESID 68 (K): H 7.968 7.968 7.366 0.602 RESID 69 (Y): N 115.203 115.203 112.937 2.266 RESID 69 (Y): HA 4.213 4.213 4.312 -0.099 RESID 69 (Y): C 171.772 171.772 176.438 -4.666 RESID 69 (Y): CA 59.212 59.212 58.690 0.522 RESID 69 (Y): CB 38.555 38.555 38.954 -0.399 RESID 69 (Y): H 6.826 6.826 7.350 -0.524 RESID 70 (F): N 112.140 112.140 115.237 -3.097 RESID 70 (F): HA 4.629 4.629 4.816 -0.187 RESID 70 (F): C 171.998 171.998 175.429 -3.431 RESID 70 (F): CA 57.245 57.245 57.385 -0.140 RESID 70 (F): CB 40.329 40.329 38.698 1.631 RESID 70 (F): H 7.327 7.327 7.769 -0.442 RESID 71 (K): N 113.603 113.603 119.092 -5.489 RESID 71 (K): HA 3.875 3.875 4.181 -0.306 RESID 71 (K): C 172.963 172.963 175.607 -2.644 RESID 71 (K): CA 59.667 59.667 58.025 1.643 RESID 71 (K): CB 33.074 33.074 32.859 0.215 RESID 71 (K): H 6.925 6.925 7.762 -0.837 RESID 72 (D): N 110.434 110.434 116.009 -5.575 RESID 72 (D): HA 4.441 4.441 4.916 -0.475 RESID 72 (D): C 172.750 172.750 175.214 -2.464 RESID 72 (D): CA 52.378 52.378 52.344 0.034 RESID 72 (D): CB 42.426 42.426 44.124 -1.698 RESID 72 (D): H 7.363 7.363 7.459 -0.096 RESID 73 (L): N 120.273 120.273 119.461 0.812 RESID 73 (L): HA 3.920 3.920 4.143 -0.223 RESID 73 (L): C 176.648 176.648 177.954 -1.306 RESID 73 (L): CA 58.120 58.120 56.643 1.477 RESID 73 (L): CB 42.574 42.574 42.491 0.083 RESID 73 (L): H 9.983 9.983 8.197 1.786 RESID 74 (N): N 119.506 119.506 118.555 0.951 RESID 74 (N): HA 4.405 4.405 4.301 0.104 RESID 74 (N): C 174.659 174.659 177.101 -2.442 RESID 74 (N): CA 56.287 56.287 56.707 -0.420 RESID 74 (N): CB 37.579 37.579 37.804 -0.225 RESID 74 (N): H 7.893 7.893 8.324 -0.431 RESID 75 (A): N 125.068 125.068 123.128 1.940 RESID 75 (A): HA 4.097 4.097 4.122 -0.025 RESID 75 (A): C 177.809 177.809 179.932 -2.123 RESID 75 (A): CA 55.365 55.365 54.750 0.615 RESID 75 (A): CB 18.572 18.572 18.121 0.451 RESID 75 (A): H 8.951 8.951 8.464 0.487 RESID 76 (I): N 119.561 119.561 118.326 1.235 RESID 76 (I): HA 3.615 3.615 3.544 0.071 RESID 76 (I): C 175.344 175.344 178.178 -2.834 RESID 76 (I): CA 65.272 65.272 64.956 0.316 RESID 76 (I): CB 39.056 39.056 37.832 1.224 RESID 76 (I): H 8.386 8.386 7.853 0.533 RESID 77 (S): N 114.090 114.090 114.997 -0.907 RESID 77 (S): HA 3.878 3.878 4.167 -0.289 RESID 77 (S): C 173.592 173.592 176.716 -3.124 RESID 77 (S): CA 62.733 62.733 61.817 0.916 RESID 77 (S): CB 62.864 62.864 63.143 -0.279 RESID 77 (S): H 8.250 8.250 7.941 0.309 RESID 78 (R): N 121.670 121.670 119.116 2.554 RESID 78 (R): HA 4.129 4.129 4.176 -0.047 RESID 78 (R): C 176.111 176.111 178.622 -2.511 RESID 78 (R): CA 59.328 59.328 59.075 0.253 RESID 78 (R): CB 29.814 29.814 29.474 0.340 RESID 78 (R): H 8.086 8.086 8.253 -0.167 RESID 79 (T): N 118.928 118.928 114.273 4.655 RESID 79 (T): HA 4.525 4.525 4.172 0.353 RESID 79 (T): C 173.364 173.364 176.411 -3.047 RESID 79 (T): CA 68.289 68.289 64.882 3.407 RESID 79 (T): CB 67.268 67.268 68.794 -1.526 RESID 79 (T): H 8.351 8.351 7.416 0.935 RESID 80 (V): N 120.643 120.643 122.375 -1.732 RESID 80 (V): HA 3.339 3.339 3.520 -0.181 RESID 80 (V): C 174.438 174.438 177.700 -3.262 RESID 80 (V): CA 67.603 67.603 66.606 0.997 RESID 80 (V): CB 31.532 31.532 31.351 0.181 RESID 80 (V): H 8.242 8.242 7.827 0.415 RESID 81 (E): N 118.067 118.067 116.921 1.146 RESID 81 (E): HA 3.943 3.943 3.942 0.001 RESID 81 (E): C 176.961 176.961 178.991 -2.030 RESID 81 (E): CA 59.974 59.974 59.069 0.905 RESID 81 (E): CB 29.817 29.817 29.133 0.684 RESID 81 (E): H 8.296 8.296 7.986 0.310 RESID 82 (Q): N 119.947 119.947 120.347 -0.400 RESID 82 (Q): HA 4.110 4.110 4.121 -0.011 RESID 82 (Q): C 176.023 176.023 177.921 -1.898 RESID 82 (Q): CA 58.991 58.991 58.363 0.628 RESID 82 (Q): CB 28.136 28.136 28.219 -0.083 RESID 82 (Q): H 8.444 8.444 7.478 0.966 RESID 83 (L): N 119.916 119.916 120.427 -0.511 RESID 83 (L): HA 4.075 4.075 3.970 0.105 RESID 83 (L): C 177.753 177.753 178.667 -0.914 RESID 83 (L): CA 57.453 57.453 57.222 0.230 RESID 83 (L): CB 41.673 41.673 41.642 0.031 RESID 83 (L): H 8.149 8.149 8.059 0.090 RESID 84 (K): N 121.059 121.059 120.027 1.032 RESID 84 (K): HA 3.951 3.951 3.887 0.064 RESID 84 (K): C 176.055 176.055 178.435 -2.380 RESID 84 (K): CA 59.328 59.328 59.652 -0.324 RESID 84 (K): CB 32.291 32.291 32.219 0.072 RESID 84 (K): H 8.373 8.373 7.923 0.450 RESID 85 (A): N 122.134 122.134 121.395 0.739 RESID 85 (A): HA 4.188 4.188 4.042 0.146 RESID 85 (A): C 177.240 177.240 180.108 -2.868 RESID 85 (A): CA 54.423 54.423 55.161 -0.738 RESID 85 (A): CB 18.193 18.193 18.025 0.168 RESID 85 (A): H 7.854 7.854 7.550 0.304 RESID 86 (E): N 117.813 117.813 117.706 0.107 RESID 86 (E): HA 4.115 4.115 4.056 0.059 RESID 86 (E): C 175.547 175.547 178.837 -3.290 RESID 86 (E): CA 58.199 58.199 58.810 -0.611 RESID 86 (E): CB 29.841 29.841 29.297 0.544 RESID 86 (E): H 8.059 8.059 8.027 0.032 RESID 87 (S): N 114.771 114.771 112.999 1.772 RESID 87 (S): HA 4.362 4.362 4.572 -0.210 RESID 87 (S): C 172.405 172.405 175.772 -3.367 RESID 87 (S): CA 59.806 59.806 59.569 0.237 RESID 87 (S): CB 63.528 63.528 63.263 0.265 RESID 87 (S): H 7.908 7.908 7.819 0.089 RESID 88 (A): N 124.277 124.277 123.121 1.156 RESID 88 (A): HA 4.284 4.284 4.225 0.059 RESID 88 (A): C 175.489 175.489 178.506 -3.017 RESID 88 (A): CA 53.087 53.087 54.176 -1.089 RESID 88 (A): CB 18.792 18.792 19.181 -0.389 RESID 88 (A): H 7.812 7.812 7.803 0.009 RESID 89 (L): N 119.411 119.411 119.493 -0.082 RESID 89 (L): HA 4.219 4.219 4.324 -0.105 RESID 89 (L): C 175.025 175.025 177.758 -2.733 RESID 89 (L): CA 55.608 55.608 54.879 0.729 RESID 89 (L): CB 42.213 42.213 41.983 0.231 RESID 89 (L): H 7.769 7.769 7.915 -0.146 N HA C CA CB H RESID 3 (G): -0.021 ----- -2.874 -1.064 ----- -0.024 RESID 4 (E): -0.757 0.207 -3.804 -0.630 0.826 -0.660 RESID 5 (E): 0.576 0.048 -3.146 -0.251 0.016 0.600 RESID 6 (V): -0.437 0.076 -3.439 -0.110 0.461 -0.141 RESID 7 (K): -0.190 -0.191 -3.764 0.733 0.050 -0.081 RESID 8 (E): -2.602 0.149 -2.381 -0.473 0.038 -0.064 RESID 9 (K): -0.060 -0.109 -1.939 0.206 -0.216 0.145 RESID 10 (I): 0.371 -0.094 -3.614 -0.133 -0.447 -0.025 RESID 11 (R): 1.873 -0.408 -3.426 1.561 1.163 0.410 RESID 12 (R): -3.299 -0.242 -3.542 1.016 -0.139 0.582 RESID 13 (Y): -1.008 -0.061 -2.482 0.701 0.690 0.039 RESID 14 (I): -2.111 -0.209 -1.956 0.311 0.084 0.487 RESID 15 (M): -0.794 -0.223 -3.150 0.329 0.568 0.867 RESID 16 (E): -2.429 -0.138 -3.012 0.163 0.299 0.916 RESID 17 (D): -1.033 0.082 -3.841 -0.450 1.382 0.399 RESID 18 (L): -3.186 0.224 -2.866 -0.234 -1.575 0.043 RESID 19 (I): 3.389 -0.291 -0.823 2.723 -1.708 0.168 RESID 20 (G): -0.705 ----- ----- -0.516 ----- -0.332 RESID 21 (P): ----- -0.144 -2.270 0.530 0.182 ----- RESID 22 (S): 0.962 0.109 -2.941 -0.330 0.445 0.202 RESID 23 (A): 0.792 -0.405 -1.299 1.950 0.284 0.666 RESID 24 (K): -1.352 0.147 -3.076 -0.059 0.133 0.195 RESID 25 (E): 2.781 0.103 -3.068 -0.793 -0.084 -0.194 RESID 26 (D): 0.455 -0.230 -1.565 0.721 -0.044 0.060 RESID 27 (E): -0.489 -0.516 -2.917 -0.507 -1.407 -0.054 RESID 28 (L): 0.700 0.253 -3.674 -0.399 1.278 -0.325 RESID 29 (D): 4.708 0.049 -2.894 -0.520 -2.173 1.229 RESID 30 (D): -0.554 -0.124 -4.927 -0.257 -0.760 -0.131 RESID 31 (Q): -4.197 -0.058 -1.522 -0.408 0.542 0.081 RESID 32 (T): 3.847 -0.340 ----- 0.744 1.048 0.435 RESID 33 (P): ----- 0.273 -4.748 -1.246 -1.337 ----- RESID 34 (L): 2.671 0.153 -2.016 -0.255 1.092 0.020 RESID 35 (L): -0.663 0.387 -0.299 -0.764 -0.580 0.656 RESID 36 (E): 1.559 -0.005 -2.860 0.221 0.223 -0.517 RESID 37 (W): -3.292 0.432 -3.448 -1.429 -0.508 0.194 RESID 38 (G): -0.283 ----- -3.645 0.611 ----- -0.019 RESID 39 (I): 7.230 -0.487 -0.941 2.128 0.039 0.153 RESID 40 (L): -6.887 0.204 -3.104 -1.624 2.128 -0.364 RESID 41 (N): -4.378 -0.257 -3.346 -0.375 -1.741 0.150 RESID 42 (S): -2.665 -0.083 -4.723 -0.798 2.903 0.552 RESID 43 (M): 2.205 0.017 ----- 0.125 0.607 -0.051 RESID 44 (N): -0.638 0.004 -1.267 -1.057 0.230 0.516 RESID 45 (I): 1.520 -0.181 -2.542 0.798 -0.178 0.313 RESID 46 (V): 2.258 -0.085 -2.088 0.050 0.430 -0.364 RESID 47 (K): -1.111 -0.198 ----- 0.524 0.024 -0.145 RESID 48 (L): -1.199 0.141 -3.671 -0.410 -0.286 0.013 RESID 49 (M): 0.360 -0.273 -2.109 0.717 0.354 0.438 RESID 50 (V): 5.404 -0.285 -3.538 1.609 0.760 0.292 RESID 51 (Y): -0.514 0.176 -2.569 -0.193 -0.381 0.312 RESID 52 (I): -0.972 -0.371 -2.608 0.806 0.648 -0.019 RESID 53 (R): 2.587 -0.167 -1.411 0.514 1.153 -0.280 RESID 54 (D): 1.593 -0.120 -2.347 0.631 -0.859 1.339 RESID 55 (E): -0.992 0.159 -2.994 -1.364 -0.531 0.659 RESID 56 (M): -1.253 0.148 -2.997 0.109 0.437 -0.238 RESID 57 (G): 1.963 ----- -2.508 1.611 ----- -0.597 RESID 58 (V): -3.709 -0.027 -3.965 -0.039 2.313 -0.566 RESID 59 (S): -0.276 -0.020 -3.648 -1.242 0.412 0.072 RESID 60 (I): 0.693 -0.133 ----- -0.869 0.544 0.456 RESID 61 (P): ----- -0.150 ----- 0.357 -0.126 ----- RESID 62 (S): ----- -0.122 -3.408 -0.066 -0.188 ----- RESID 63 (T): -5.313 -0.116 -2.624 -1.033 0.661 -0.969 RESID 64 (H): 2.517 -0.152 -3.773 -1.173 -0.979 0.512 RESID 65 (I): -3.879 0.138 -3.419 -0.395 0.465 -0.279 RESID 66 (T): -6.950 0.039 -3.075 -0.865 -1.636 -0.064 RESID 67 (G): -1.519 ----- -2.945 0.850 ----- 0.006 RESID 68 (K): -2.343 0.038 -3.370 -0.076 0.230 0.602 RESID 69 (Y): 2.266 -0.099 -4.666 0.522 -0.399 -0.524 RESID 70 (F): -3.097 -0.187 -3.431 -0.140 1.631 -0.442 RESID 71 (K): -5.489 -0.306 -2.644 1.643 0.215 -0.837 RESID 72 (D): -5.575 -0.475 -2.464 0.034 -1.698 -0.096 RESID 73 (L): 0.812 -0.223 -1.306 1.477 0.083 1.786 RESID 74 (N): 0.951 0.104 -2.442 -0.420 -0.225 -0.431 RESID 75 (A): 1.940 -0.025 -2.123 0.615 0.451 0.487 RESID 76 (I): 1.235 0.071 -2.834 0.316 1.224 0.533 RESID 77 (S): -0.907 -0.289 -3.124 0.916 -0.279 0.309 RESID 78 (R): 2.554 -0.047 -2.511 0.253 0.340 -0.167 RESID 79 (T): 4.655 0.353 -3.047 3.407 -1.526 0.935 RESID 80 (V): -1.732 -0.181 -3.262 0.997 0.181 0.415 RESID 81 (E): 1.146 0.001 -2.030 0.905 0.684 0.310 RESID 82 (Q): -0.400 -0.011 -1.898 0.628 -0.083 0.966 RESID 83 (L): -0.511 0.105 -0.914 0.230 0.031 0.090 RESID 84 (K): 1.032 0.064 -2.380 -0.324 0.072 0.450 RESID 85 (A): 0.739 0.146 -2.868 -0.738 0.168 0.304 RESID 86 (E): 0.107 0.059 -3.290 -0.611 0.544 0.032 RESID 87 (S): 1.772 -0.210 -3.367 0.237 0.265 0.089 RESID 88 (A): 1.156 0.059 -3.017 -1.089 -0.389 0.009 RESID 89 (L): -0.082 -0.105 -2.733 0.729 0.231 -0.146 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 83 Average Difference: 0.223 +/- 2.640 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 93 Average Difference: 0.038 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 2.975 ppm Count: 82 Average Difference: 2.834 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 88 Average Difference: -0.128 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 83 Average Difference: -0.087 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 83 Average Difference: -0.149 +/- 0.477 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.999 -0.295 RESID 2 (D): C 173.822 173.822 176.158 -2.336 RESID 2 (D): CA 54.130 54.130 53.738 0.392 RESID 2 (D): CB 41.601 41.601 41.404 0.197 RESID 3 (G): N 109.376 109.376 108.864 0.512 RESID 3 (G): C 172.786 172.786 175.304 -2.518 RESID 3 (G): CA 46.704 46.704 47.417 -0.713 RESID 3 (G): H 8.712 8.712 8.543 0.169 RESID 4 (E): N 120.623 120.623 119.269 1.354 RESID 4 (E): HA 4.207 4.207 4.053 0.154 RESID 4 (E): C 175.198 175.198 177.586 -2.388 RESID 4 (E): CA 58.159 58.159 58.243 -0.084 RESID 4 (E): CB 29.793 29.793 28.603 1.190 RESID 4 (E): H 8.280 8.280 8.509 -0.229 RESID 5 (E): N 121.684 121.684 121.351 0.333 RESID 5 (E): HA 4.173 4.173 4.141 0.032 RESID 5 (E): C 175.720 175.720 178.709 -2.989 RESID 5 (E): CA 58.648 58.648 58.912 -0.264 RESID 5 (E): CB 29.819 29.819 29.231 0.588 RESID 5 (E): H 8.254 8.254 7.474 0.780 RESID 6 (V): N 120.195 120.195 120.030 0.165 RESID 6 (V): HA 3.594 3.594 3.811 -0.217 RESID 6 (V): C 174.638 174.638 177.257 -2.619 RESID 6 (V): CA 66.621 66.621 65.306 1.315 RESID 6 (V): CB 32.041 32.041 31.967 0.074 RESID 6 (V): H 8.137 8.137 7.711 0.426 RESID 7 (K): N 118.688 118.688 119.418 -0.730 RESID 7 (K): HA 3.776 3.776 3.908 -0.132 RESID 7 (K): C 175.192 175.192 178.772 -3.580 RESID 7 (K): CA 60.903 60.903 60.431 0.472 RESID 7 (K): CB 32.251 32.251 32.231 0.020 RESID 7 (K): H 8.099 8.099 7.468 0.631 RESID 8 (E): N 117.138 117.138 118.560 -1.422 RESID 8 (E): HA 4.188 4.188 3.992 0.196 RESID 8 (E): C 176.405 176.405 178.968 -2.563 RESID 8 (E): CA 58.635 58.635 59.468 -0.833 RESID 8 (E): CB 29.149 29.149 28.927 0.222 RESID 8 (E): H 7.875 7.875 8.290 -0.415 RESID 9 (K): N 119.639 119.639 119.777 -0.138 RESID 9 (K): HA 4.072 4.072 4.192 -0.120 RESID 9 (K): C 177.376 177.376 179.190 -1.814 RESID 9 (K): CA 59.994 59.994 59.417 0.577 RESID 9 (K): CB 32.471 32.471 32.545 -0.074 RESID 9 (K): H 8.102 8.102 7.367 0.735 RESID 10 (I): N 119.456 119.456 119.601 -0.145 RESID 10 (I): HA 3.713 3.713 3.753 -0.040 RESID 10 (I): C 174.153 174.153 177.594 -3.441 RESID 10 (I): CA 65.549 65.549 64.817 0.733 RESID 10 (I): CB 37.522 37.522 37.931 -0.409 RESID 10 (I): H 8.210 8.210 7.612 0.598 RESID 11 (R): N 121.172 121.172 120.437 0.735 RESID 11 (R): HA 3.608 3.608 3.940 -0.332 RESID 11 (R): C 174.925 174.925 178.456 -3.531 RESID 11 (R): CA 60.617 60.617 59.137 1.480 RESID 11 (R): CB 30.480 30.480 29.608 0.872 RESID 11 (R): H 8.851 8.851 8.422 0.429 RESID 12 (R): N 116.578 116.578 118.452 -1.874 RESID 12 (R): HA 3.935 3.935 4.142 -0.207 RESID 12 (R): C 174.817 174.817 178.527 -3.710 RESID 12 (R): CA 59.162 59.162 58.805 0.357 RESID 12 (R): CB 29.476 29.476 29.876 -0.400 RESID 12 (R): H 8.126 8.126 7.948 0.178 RESID 13 (Y): N 119.994 119.994 121.673 -1.679 RESID 13 (Y): HA 4.047 4.047 4.096 -0.049 RESID 13 (Y): C 175.273 175.273 177.567 -2.294 RESID 13 (Y): CA 61.856 61.856 60.839 1.017 RESID 13 (Y): CB 38.459 38.459 37.733 0.726 RESID 13 (Y): H 7.758 7.758 7.737 0.021 RESID 14 (I): N 117.754 117.754 119.158 -1.404 RESID 14 (I): HA 3.239 3.239 3.414 -0.175 RESID 14 (I): C 175.425 175.425 177.025 -1.600 RESID 14 (I): CA 65.826 65.826 65.489 0.337 RESID 14 (I): CB 37.782 37.782 37.641 0.141 RESID 14 (I): H 8.464 8.464 8.477 -0.013 RESID 15 (M): N 116.173 116.173 116.394 -0.221 RESID 15 (M): HA 3.939 3.939 4.182 -0.243 RESID 15 (M): C 174.676 174.676 177.537 -2.861 RESID 15 (M): CA 59.276 59.276 58.481 0.795 RESID 15 (M): CB 32.885 32.885 32.369 0.516 RESID 15 (M): H 8.265 8.265 7.347 0.918 RESID 16 (E): N 116.398 116.398 118.078 -1.680 RESID 16 (E): HA 3.980 3.980 4.105 -0.125 RESID 16 (E): C 175.158 175.158 177.873 -2.715 RESID 16 (E): CA 58.767 58.767 58.522 0.245 RESID 16 (E): CB 30.078 30.078 29.901 0.177 RESID 16 (E): H 8.619 8.619 7.801 0.818 RESID 17 (D): N 116.973 116.973 117.609 -0.636 RESID 17 (D): HA 4.591 4.591 4.527 0.064 RESID 17 (D): C 174.240 174.240 177.938 -3.698 RESID 17 (D): CA 55.438 55.438 55.522 -0.084 RESID 17 (D): CB 42.657 42.657 41.636 1.021 RESID 17 (D): H 8.119 8.119 7.712 0.407 RESID 18 (L): N 115.667 115.667 119.565 -3.898 RESID 18 (L): HA 4.488 4.488 4.159 0.329 RESID 18 (L): C 175.062 175.062 177.801 -2.739 RESID 18 (L): CA 56.075 56.075 56.614 -0.539 RESID 18 (L): CB 41.096 41.096 42.696 -1.600 RESID 18 (L): H 7.162 7.162 7.232 -0.070 RESID 19 (I): N 120.763 120.763 115.901 4.862 RESID 19 (I): HA 3.979 3.979 4.250 -0.271 RESID 19 (I): C 174.557 174.557 175.992 -1.435 RESID 19 (I): CA 63.809 63.809 60.683 3.126 RESID 19 (I): CB 38.044 38.044 39.784 -1.740 RESID 19 (I): H 8.017 8.017 7.925 0.092 RESID 20 (G): N 108.619 108.619 110.501 -1.882 RESID 20 (G): CA 44.560 44.560 45.105 -0.545 RESID 20 (G): H 8.126 8.126 8.465 -0.339 RESID 21 (P): HA 4.385 4.385 4.572 -0.187 RESID 21 (P): C 174.855 174.855 177.576 -2.721 RESID 21 (P): CA 64.406 64.406 64.157 0.249 RESID 21 (P): CB 32.027 32.027 31.886 0.141 RESID 22 (S): N 114.165 114.165 114.276 -0.111 RESID 22 (S): HA 4.394 4.394 4.455 -0.061 RESID 22 (S): C 171.708 171.708 174.180 -2.472 RESID 22 (S): CA 58.871 58.871 57.793 1.078 RESID 22 (S): CB 63.473 63.473 62.274 1.199 RESID 22 (S): H 8.279 8.279 8.106 0.173 RESID 23 (A): N 125.151 125.151 122.831 2.320 RESID 23 (A): HA 4.250 4.250 4.540 -0.290 RESID 23 (A): C 174.903 174.903 175.820 -0.917 RESID 23 (A): CA 52.851 52.851 51.254 1.597 RESID 23 (A): CB 19.376 19.376 19.617 -0.241 RESID 23 (A): H 8.040 8.040 7.365 0.675 RESID 24 (K): N 120.823 120.823 120.354 0.469 RESID 24 (K): HA 4.346 4.346 4.225 0.121 RESID 24 (K): C 174.522 174.522 178.275 -3.753 RESID 24 (K): CA 55.938 55.938 55.977 -0.039 RESID 24 (K): CB 33.187 33.187 33.383 -0.196 RESID 24 (K): H 8.306 8.306 8.070 0.236 RESID 25 (E): N 121.186 121.186 120.243 0.943 RESID 25 (E): HA 4.114 4.114 4.022 0.092 RESID 25 (E): C 173.808 173.808 176.818 -3.010 RESID 25 (E): CA 58.023 58.023 59.393 -1.370 RESID 25 (E): CB 29.769 29.769 29.667 0.102 RESID 25 (E): H 8.569 8.569 8.874 -0.305 RESID 26 (D): N 117.111 117.111 113.818 3.293 RESID 26 (D): HA 4.569 4.569 4.715 -0.146 RESID 26 (D): C 173.265 173.265 176.056 -2.791 RESID 26 (D): CA 54.061 54.061 53.202 0.859 RESID 26 (D): CB 40.742 40.742 40.934 -0.192 RESID 26 (D): H 8.139 8.139 8.054 0.085 RESID 27 (E): N 118.932 118.932 118.245 0.687 RESID 27 (E): HA 4.239 4.239 4.358 -0.119 RESID 27 (E): C 172.838 172.838 177.038 -4.200 RESID 27 (E): CA 56.645 56.645 57.920 -1.275 RESID 27 (E): CB 30.703 30.703 30.479 0.224 RESID 27 (E): H 7.859 7.859 8.014 -0.155 RESID 28 (L): N 121.726 121.726 120.577 1.149 RESID 28 (L): HA 4.570 4.570 4.180 0.390 RESID 28 (L): C 172.438 172.438 175.476 -3.038 RESID 28 (L): CA 54.503 54.503 54.002 0.501 RESID 28 (L): CB 43.342 43.342 41.273 2.069 RESID 28 (L): H 7.671 7.671 7.279 0.392 RESID 29 (D): N 126.685 126.685 123.219 3.466 RESID 29 (D): HA 4.822 4.822 4.700 0.122 RESID 29 (D): C 173.732 173.732 176.157 -2.425 RESID 29 (D): CA 52.855 52.855 52.910 -0.055 RESID 29 (D): CB 43.124 43.124 44.213 -1.089 RESID 29 (D): H 8.950 8.950 7.846 1.104 RESID 30 (D): N 120.317 120.317 120.436 -0.119 RESID 30 (D): HA 4.247 4.247 4.384 -0.137 RESID 30 (D): C 172.143 172.143 177.048 -4.905 RESID 30 (D): CA 57.352 57.352 57.081 0.271 RESID 30 (D): CB 40.160 40.160 41.310 -1.150 RESID 30 (D): H 8.500 8.500 8.780 -0.280 RESID 31 (Q): N 111.109 111.109 116.544 -5.435 RESID 31 (Q): HA 4.590 4.590 4.504 0.086 RESID 31 (Q): C 174.343 174.343 175.744 -1.401 RESID 31 (Q): CA 54.437 54.437 54.707 -0.270 RESID 31 (Q): CB 30.038 30.038 29.955 0.083 RESID 31 (Q): H 8.234 8.234 7.877 0.357 RESID 32 (T): N 123.333 123.333 120.253 3.080 RESID 32 (T): HA 3.856 3.856 4.239 -0.383 RESID 32 (T): CA 62.805 62.805 61.275 1.530 RESID 32 (T): CB 69.907 69.907 68.869 1.038 RESID 32 (T): H 7.663 7.663 7.257 0.406 RESID 33 (P): HA 4.823 4.823 4.678 0.145 RESID 33 (P): C 172.190 172.190 177.240 -5.050 RESID 33 (P): CA 61.670 61.670 63.058 -1.388 RESID 33 (P): CB 29.880 29.880 31.452 -1.572 RESID 34 (L): N 126.562 126.562 123.978 2.584 RESID 34 (L): HA 3.820 3.820 3.811 0.009 RESID 34 (L): C 176.590 176.590 178.381 -1.791 RESID 34 (L): CA 57.808 57.808 58.155 -0.347 RESID 34 (L): CB 42.569 42.569 41.582 0.987 RESID 34 (L): H 7.988 7.988 8.112 -0.124 RESID 35 (L): N 117.687 117.687 117.187 0.500 RESID 35 (L): HA 4.539 4.539 4.084 0.455 RESID 35 (L): C 178.411 178.411 179.469 -1.058 RESID 35 (L): CA 56.531 56.531 57.157 -0.626 RESID 35 (L): CB 41.338 41.338 41.782 -0.444 RESID 35 (L): H 8.184 8.184 7.614 0.570 RESID 36 (E): N 121.488 121.488 119.666 1.822 RESID 36 (E): HA 4.118 4.118 4.177 -0.059 RESID 36 (E): C 175.984 175.984 178.084 -2.100 RESID 36 (E): CA 59.264 59.264 58.905 0.359 RESID 36 (E): CB 29.608 29.608 29.287 0.321 RESID 36 (E): H 7.857 7.857 7.957 -0.100 RESID 37 (W): N 115.319 115.319 118.818 -3.499 RESID 37 (W): HA 4.950 4.950 4.580 0.370 RESID 37 (W): C 174.270 174.270 177.562 -3.292 RESID 37 (W): CA 56.075 56.075 59.112 -3.037 RESID 37 (W): CB 29.050 29.050 29.609 -0.559 RESID 37 (W): H 8.180 8.180 8.290 -0.110 RESID 38 (G): N 106.793 106.793 106.944 -0.151 RESID 38 (G): C 171.784 171.784 175.642 -3.858 RESID 38 (G): CA 46.275 46.275 45.806 0.469 RESID 38 (G): H 7.704 7.704 7.745 -0.041 RESID 39 (I): N 120.597 120.597 114.764 5.833 RESID 39 (I): HA 3.753 3.753 4.186 -0.433 RESID 39 (I): C 174.148 174.148 175.595 -1.447 RESID 39 (I): CA 63.934 63.934 62.573 1.361 RESID 39 (I): CB 38.673 38.673 38.404 0.269 RESID 39 (I): H 7.697 7.697 7.541 0.156 RESID 40 (L): N 115.102 115.102 121.922 -6.820 RESID 40 (L): HA 4.934 4.934 4.630 0.304 RESID 40 (L): C 172.286 172.286 175.432 -3.146 RESID 40 (L): CA 52.249 52.249 53.894 -1.645 RESID 40 (L): CB 43.454 43.454 41.642 1.812 RESID 40 (L): H 7.307 7.307 7.423 -0.116 RESID 41 (N): N 117.306 117.306 121.729 -4.423 RESID 41 (N): HA 4.589 4.589 4.885 -0.296 RESID 41 (N): C 171.807 171.807 175.013 -3.206 RESID 41 (N): CA 52.017 52.017 52.151 -0.134 RESID 41 (N): CB 39.872 39.872 40.403 -0.531 RESID 41 (N): H 8.466 8.466 8.729 -0.263 RESID 42 (S): N 113.236 113.236 113.739 -0.503 RESID 42 (S): HA 4.116 4.116 4.347 -0.231 RESID 42 (S): C 171.631 171.631 176.292 -4.661 RESID 42 (S): CA 60.951 60.951 60.645 0.306 RESID 42 (S): CB 65.868 65.868 62.871 2.997 RESID 42 (S): H 9.138 9.138 8.521 0.617 RESID 43 (M): N 118.797 118.797 118.911 -0.114 RESID 43 (M): HA 4.467 4.467 4.336 0.131 RESID 43 (M): CA 57.429 57.429 57.689 -0.260 RESID 43 (M): CB 32.494 32.494 32.435 0.059 RESID 43 (M): H 8.292 8.292 8.024 0.268 RESID 44 (N): N 117.701 117.701 117.011 0.690 RESID 44 (N): HA 4.686 4.686 4.713 -0.027 RESID 44 (N): C 175.889 175.889 176.780 -0.891 RESID 44 (N): CA 53.826 53.826 53.842 -0.016 RESID 44 (N): CB 38.484 38.484 38.705 -0.221 RESID 44 (N): H 8.299 8.299 7.946 0.353 RESID 45 (I): N 122.124 122.124 121.960 0.164 RESID 45 (I): HA 3.783 3.783 3.744 0.039 RESID 45 (I): C 174.370 174.370 177.135 -2.765 RESID 45 (I): CA 64.892 64.892 63.880 1.012 RESID 45 (I): CB 37.778 37.778 37.770 0.008 RESID 45 (I): H 8.417 8.417 7.765 0.652 RESID 46 (V): N 120.176 120.176 115.427 4.749 RESID 46 (V): HA 3.714 3.714 3.811 -0.097 RESID 46 (V): C 175.129 175.129 177.265 -2.136 RESID 46 (V): CA 66.227 66.227 66.144 0.083 RESID 46 (V): CB 31.294 31.294 31.099 0.195 RESID 46 (V): H 7.394 7.394 7.926 -0.532 RESID 47 (K): N 118.640 118.640 120.525 -1.885 RESID 47 (K): HA 4.005 4.005 4.220 -0.215 RESID 47 (K): CA 60.033 60.033 59.103 0.930 RESID 47 (K): CB 32.093 32.093 31.662 0.431 RESID 47 (K): H 7.221 7.221 7.235 -0.014 RESID 48 (L): N 119.812 119.812 120.534 -0.722 RESID 48 (L): HA 4.261 4.261 4.216 0.045 RESID 48 (L): C 175.105 175.105 178.942 -3.837 RESID 48 (L): CA 57.717 57.717 57.898 -0.181 RESID 48 (L): CB 41.683 41.683 41.950 -0.267 RESID 48 (L): H 7.812 7.812 7.776 0.036 RESID 49 (M): N 118.031 118.031 117.935 0.096 RESID 49 (M): HA 3.919 3.919 4.128 -0.209 RESID 49 (M): C 176.673 176.673 178.960 -2.287 RESID 49 (M): CA 60.304 60.304 59.533 0.770 RESID 49 (M): CB 33.071 33.071 32.645 0.426 RESID 49 (M): H 8.583 8.583 8.038 0.545 RESID 50 (V): N 122.370 122.370 116.418 5.952 RESID 50 (V): HA 3.497 3.497 3.823 -0.326 RESID 50 (V): C 173.639 173.639 177.031 -3.392 RESID 50 (V): CA 67.182 67.182 66.095 1.087 RESID 50 (V): CB 31.551 31.551 30.822 0.730 RESID 50 (V): H 8.246 8.246 8.217 0.029 RESID 51 (Y): N 121.444 121.444 121.130 0.314 RESID 51 (Y): HA 4.110 4.110 4.009 0.101 RESID 51 (Y): C 174.688 174.688 176.807 -2.119 RESID 51 (Y): CA 61.795 61.795 61.999 -0.204 RESID 51 (Y): CB 38.036 38.036 38.150 -0.114 RESID 51 (Y): H 7.774 7.774 7.184 0.590 RESID 52 (I): N 118.347 118.347 118.596 -0.249 RESID 52 (I): HA 3.283 3.283 3.647 -0.364 RESID 52 (I): C 175.421 175.421 178.029 -2.608 RESID 52 (I): CA 65.477 65.477 64.359 1.118 RESID 52 (I): CB 38.703 38.703 37.250 1.453 RESID 52 (I): H 8.388 8.388 8.437 -0.049 RESID 53 (R): N 121.323 121.323 120.393 0.930 RESID 53 (R): HA 3.920 3.920 4.306 -0.386 RESID 53 (R): C 176.463 176.463 178.087 -1.624 RESID 53 (R): CA 59.458 59.458 58.436 1.022 RESID 53 (R): CB 30.296 30.296 29.404 0.892 RESID 53 (R): H 7.831 7.831 7.785 0.046 RESID 54 (D): N 119.945 119.945 118.650 1.295 RESID 54 (D): HA 4.319 4.319 4.458 -0.139 RESID 54 (D): C 175.314 175.314 177.783 -2.469 RESID 54 (D): CA 57.126 57.126 57.178 -0.053 RESID 54 (D): CB 40.074 40.074 41.048 -0.974 RESID 54 (D): H 8.760 8.760 7.769 0.991 RESID 55 (E): N 117.530 117.530 118.819 -1.289 RESID 55 (E): HA 4.239 4.239 3.977 0.262 RESID 55 (E): C 175.224 175.224 177.877 -2.653 RESID 55 (E): CA 56.852 56.852 57.736 -0.884 RESID 55 (E): CB 29.329 29.329 29.609 -0.280 RESID 55 (E): H 8.701 8.701 8.079 0.622 RESID 56 (M): N 113.874 113.874 116.639 -2.765 RESID 56 (M): HA 4.566 4.566 4.424 0.142 RESID 56 (M): C 173.968 173.968 176.668 -2.700 RESID 56 (M): CA 55.539 55.539 54.461 1.078 RESID 56 (M): CB 34.094 34.094 33.637 0.457 RESID 56 (M): H 7.464 7.464 7.586 -0.122 RESID 57 (G): N 107.900 107.900 106.213 1.687 RESID 57 (G): C 171.496 171.496 173.540 -2.044 RESID 57 (G): CA 46.561 46.561 45.369 1.192 RESID 57 (G): H 7.291 7.291 7.884 -0.593 RESID 58 (V): N 117.126 117.126 120.816 -3.690 RESID 58 (V): HA 4.283 4.283 4.249 0.034 RESID 58 (V): C 171.116 171.116 175.454 -4.338 RESID 58 (V): CA 60.487 60.487 60.954 -0.467 RESID 58 (V): CB 34.837 34.837 32.906 1.931 RESID 58 (V): H 6.970 6.970 7.391 -0.421 RESID 59 (S): N 122.188 122.188 121.808 0.380 RESID 59 (S): HA 4.432 4.432 4.562 -0.130 RESID 59 (S): C 170.766 170.766 174.609 -3.843 RESID 59 (S): CA 56.563 56.563 57.812 -1.249 RESID 59 (S): CB 63.106 63.106 63.475 -0.369 RESID 59 (S): H 8.609 8.609 8.431 0.178 RESID 60 (I): N 128.230 128.230 126.880 1.350 RESID 60 (I): HA 4.033 4.033 4.388 -0.355 RESID 60 (I): CA 58.127 58.127 58.509 -0.382 RESID 60 (I): CB 38.217 38.217 37.865 0.352 RESID 60 (I): H 8.257 8.257 8.394 -0.137 RESID 61 (P): HA 4.501 4.501 4.697 -0.196 RESID 61 (P): CA 62.352 62.352 62.025 0.327 RESID 61 (P): CB 32.469 32.469 32.704 -0.235 RESID 62 (S): HA 4.058 4.058 4.261 -0.203 RESID 62 (S): C 173.269 173.269 175.476 -2.207 RESID 62 (S): CA 61.511 61.511 60.795 0.716 RESID 62 (S): CB 62.646 62.646 62.885 -0.239 RESID 63 (T): N 110.178 110.178 114.910 -4.732 RESID 63 (T): HA 4.066 4.066 4.222 -0.156 RESID 63 (T): C 172.917 172.917 175.138 -2.221 RESID 63 (T): CA 63.007 63.007 63.789 -0.782 RESID 63 (T): CB 69.323 69.323 68.858 0.465 RESID 63 (T): H 7.307 7.307 8.074 -0.767 RESID 64 (H): N 121.862 121.862 118.196 3.666 RESID 64 (H): HA 4.495 4.495 4.800 -0.305 RESID 64 (H): C 171.495 171.495 175.090 -3.595 RESID 64 (H): CA 56.203 56.203 56.471 -0.268 RESID 64 (H): CB 29.814 29.814 30.968 -1.153 RESID 64 (H): H 8.132 8.132 7.657 0.475 RESID 65 (I): N 118.536 118.536 122.285 -3.749 RESID 65 (I): HA 4.165 4.165 4.489 -0.324 RESID 65 (I): C 172.049 172.049 175.346 -3.297 RESID 65 (I): CA 60.576 60.576 60.589 -0.013 RESID 65 (I): CB 35.561 35.561 35.590 -0.029 RESID 65 (I): H 7.223 7.223 7.513 -0.290 RESID 66 (T): N 114.529 114.529 122.207 -7.678 RESID 66 (T): HA 4.635 4.635 4.587 0.048 RESID 66 (T): C 172.176 172.176 175.706 -3.530 RESID 66 (T): CA 59.827 59.827 60.678 -0.851 RESID 66 (T): CB 70.679 70.679 72.180 -1.501 RESID 66 (T): H 7.943 7.943 8.108 -0.165 RESID 67 (G): N 109.454 109.454 112.329 -2.875 RESID 67 (G): C 172.080 172.080 175.111 -3.031 RESID 67 (G): CA 47.245 47.245 46.525 0.720 RESID 67 (G): H 8.736 8.736 8.831 -0.095 RESID 68 (K): N 118.551 118.551 121.409 -2.858 RESID 68 (K): HA 3.851 3.851 3.934 -0.083 RESID 68 (K): C 174.455 174.455 178.095 -3.640 RESID 68 (K): CA 58.697 58.697 58.911 -0.214 RESID 68 (K): CB 32.350 32.350 32.208 0.142 RESID 68 (K): H 7.968 7.968 7.407 0.561 RESID 69 (Y): N 115.203 115.203 115.535 -0.332 RESID 69 (Y): HA 4.213 4.213 4.418 -0.205 RESID 69 (Y): C 171.772 171.772 177.088 -5.316 RESID 69 (Y): CA 59.212 59.212 58.852 0.360 RESID 69 (Y): CB 38.555 38.555 38.846 -0.291 RESID 69 (Y): H 6.826 6.826 7.402 -0.576 RESID 70 (F): N 112.140 112.140 113.895 -1.755 RESID 70 (F): HA 4.629 4.629 4.479 0.150 RESID 70 (F): C 171.998 171.998 176.852 -4.854 RESID 70 (F): CA 57.245 57.245 58.912 -1.667 RESID 70 (F): CB 40.329 40.329 38.412 1.917 RESID 70 (F): H 7.327 7.327 7.938 -0.611 RESID 71 (K): N 113.603 113.603 120.125 -6.522 RESID 71 (K): HA 3.875 3.875 4.082 -0.207 RESID 71 (K): C 172.963 172.963 175.669 -2.706 RESID 71 (K): CA 59.667 59.667 58.704 0.963 RESID 71 (K): CB 33.074 33.074 32.986 0.088 RESID 71 (K): H 6.925 6.925 7.816 -0.891 RESID 72 (D): N 110.434 110.434 111.682 -1.248 RESID 72 (D): HA 4.441 4.441 4.812 -0.371 RESID 72 (D): C 172.750 172.750 176.507 -3.757 RESID 72 (D): CA 52.378 52.378 52.749 -0.371 RESID 72 (D): CB 42.426 42.426 43.324 -0.898 RESID 72 (D): H 7.363 7.363 7.517 -0.154 RESID 73 (L): N 120.273 120.273 118.929 1.344 RESID 73 (L): HA 3.920 3.920 3.944 -0.024 RESID 73 (L): C 176.648 176.648 178.545 -1.897 RESID 73 (L): CA 58.120 58.120 57.987 0.133 RESID 73 (L): CB 42.574 42.574 41.873 0.701 RESID 73 (L): H 9.983 9.983 8.144 1.839 RESID 74 (N): N 119.506 119.506 117.582 1.924 RESID 74 (N): HA 4.405 4.405 4.455 -0.050 RESID 74 (N): C 174.659 174.659 177.242 -2.583 RESID 74 (N): CA 56.287 56.287 56.456 -0.169 RESID 74 (N): CB 37.579 37.579 38.299 -0.720 RESID 74 (N): H 7.893 7.893 8.069 -0.176 RESID 75 (A): N 125.068 125.068 122.735 2.333 RESID 75 (A): HA 4.097 4.097 4.277 -0.180 RESID 75 (A): C 177.809 177.809 179.474 -1.665 RESID 75 (A): CA 55.365 55.365 54.483 0.882 RESID 75 (A): CB 18.572 18.572 18.534 0.038 RESID 75 (A): H 8.951 8.951 7.636 1.315 RESID 76 (I): N 119.561 119.561 119.164 0.397 RESID 76 (I): HA 3.615 3.615 3.237 0.378 RESID 76 (I): C 175.344 175.344 177.547 -2.203 RESID 76 (I): CA 65.272 65.272 64.977 0.295 RESID 76 (I): CB 39.056 39.056 37.861 1.195 RESID 76 (I): H 8.386 8.386 7.746 0.640 RESID 77 (S): N 114.090 114.090 115.614 -1.524 RESID 77 (S): HA 3.878 3.878 4.102 -0.224 RESID 77 (S): C 173.592 173.592 176.526 -2.934 RESID 77 (S): CA 62.733 62.733 61.977 0.756 RESID 77 (S): CB 62.864 62.864 63.087 -0.223 RESID 77 (S): H 8.250 8.250 8.434 -0.184 RESID 78 (R): N 121.670 121.670 119.988 1.682 RESID 78 (R): HA 4.129 4.129 4.046 0.083 RESID 78 (R): C 176.111 176.111 178.347 -2.236 RESID 78 (R): CA 59.328 59.328 59.086 0.242 RESID 78 (R): CB 29.814 29.814 29.443 0.371 RESID 78 (R): H 8.086 8.086 7.729 0.357 RESID 79 (T): N 118.928 118.928 113.505 5.423 RESID 79 (T): HA 4.525 4.525 3.932 0.593 RESID 79 (T): C 173.364 173.364 175.894 -2.530 RESID 79 (T): CA 68.289 68.289 64.579 3.710 RESID 79 (T): CB 67.268 67.268 67.852 -0.584 RESID 79 (T): H 8.351 8.351 7.238 1.113 RESID 80 (V): N 120.643 120.643 121.868 -1.225 RESID 80 (V): HA 3.339 3.339 3.596 -0.257 RESID 80 (V): C 174.438 174.438 178.042 -3.604 RESID 80 (V): CA 67.603 67.603 66.460 1.142 RESID 80 (V): CB 31.532 31.532 31.177 0.355 RESID 80 (V): H 8.242 8.242 7.430 0.812 RESID 81 (E): N 118.067 118.067 117.905 0.162 RESID 81 (E): HA 3.943 3.943 4.048 -0.105 RESID 81 (E): C 176.961 176.961 179.168 -2.207 RESID 81 (E): CA 59.974 59.974 58.541 1.433 RESID 81 (E): CB 29.817 29.817 28.848 0.969 RESID 81 (E): H 8.296 8.296 8.440 -0.144 RESID 82 (Q): N 119.947 119.947 120.868 -0.921 RESID 82 (Q): HA 4.110 4.110 4.048 0.062 RESID 82 (Q): C 176.023 176.023 178.051 -2.028 RESID 82 (Q): CA 58.991 58.991 58.481 0.510 RESID 82 (Q): CB 28.136 28.136 28.057 0.079 RESID 82 (Q): H 8.444 8.444 7.614 0.830 RESID 83 (L): N 119.916 119.916 119.508 0.408 RESID 83 (L): HA 4.075 4.075 3.917 0.158 RESID 83 (L): C 177.753 177.753 179.178 -1.425 RESID 83 (L): CA 57.453 57.453 57.716 -0.263 RESID 83 (L): CB 41.673 41.673 41.458 0.215 RESID 83 (L): H 8.149 8.149 8.018 0.131 RESID 84 (K): N 121.059 121.059 119.545 1.514 RESID 84 (K): HA 3.951 3.951 4.065 -0.114 RESID 84 (K): C 176.055 176.055 178.840 -2.785 RESID 84 (K): CA 59.328 59.328 59.224 0.104 RESID 84 (K): CB 32.291 32.291 32.309 -0.018 RESID 84 (K): H 8.373 8.373 7.852 0.521 RESID 85 (A): N 122.134 122.134 122.468 -0.334 RESID 85 (A): HA 4.188 4.188 4.051 0.137 RESID 85 (A): C 177.240 177.240 180.036 -2.796 RESID 85 (A): CA 54.423 54.423 55.242 -0.820 RESID 85 (A): CB 18.193 18.193 18.065 0.128 RESID 85 (A): H 7.854 7.854 7.682 0.172 RESID 86 (E): N 117.813 117.813 117.771 0.042 RESID 86 (E): HA 4.115 4.115 4.003 0.112 RESID 86 (E): C 175.547 175.547 179.463 -3.916 RESID 86 (E): CA 58.199 58.199 58.758 -0.559 RESID 86 (E): CB 29.841 29.841 29.111 0.730 RESID 86 (E): H 8.059 8.059 8.240 -0.181 RESID 87 (S): N 114.771 114.771 114.591 0.180 RESID 87 (S): HA 4.362 4.362 4.500 -0.138 RESID 87 (S): C 172.405 172.405 176.240 -3.835 RESID 87 (S): CA 59.806 59.806 60.773 -0.967 RESID 87 (S): CB 63.528 63.528 63.203 0.325 RESID 87 (S): H 7.908 7.908 7.941 -0.033 RESID 88 (A): N 124.277 124.277 123.887 0.390 RESID 88 (A): HA 4.284 4.284 4.172 0.112 RESID 88 (A): C 175.489 175.489 178.944 -3.455 RESID 88 (A): CA 53.087 53.087 54.248 -1.161 RESID 88 (A): CB 18.792 18.792 19.020 -0.228 RESID 88 (A): H 7.812 7.812 7.834 -0.022 RESID 89 (L): N 119.411 119.411 118.664 0.747 RESID 89 (L): HA 4.219 4.219 4.129 0.090 RESID 89 (L): C 175.025 175.025 178.151 -3.126 RESID 89 (L): CA 55.608 55.608 56.127 -0.519 RESID 89 (L): CB 42.213 42.213 42.312 -0.099 RESID 89 (L): H 7.769 7.769 7.769 -0.000 N HA C CA CB H RESID 3 (G): 0.512 ----- -2.518 -0.713 ----- 0.169 RESID 4 (E): 1.354 0.154 -2.388 -0.084 1.190 -0.229 RESID 5 (E): 0.333 0.032 -2.989 -0.264 0.588 0.780 RESID 6 (V): 0.165 -0.217 -2.619 1.315 0.074 0.426 RESID 7 (K): -0.730 -0.132 -3.580 0.472 0.020 0.631 RESID 8 (E): -1.422 0.196 -2.563 -0.833 0.222 -0.415 RESID 9 (K): -0.138 -0.120 -1.814 0.577 -0.074 0.735 RESID 10 (I): -0.145 -0.040 -3.441 0.733 -0.409 0.598 RESID 11 (R): 0.735 -0.332 -3.531 1.480 0.872 0.429 RESID 12 (R): -1.874 -0.207 -3.710 0.357 -0.400 0.178 RESID 13 (Y): -1.679 -0.049 -2.294 1.017 0.726 0.021 RESID 14 (I): -1.404 -0.175 -1.600 0.337 0.141 -0.013 RESID 15 (M): -0.221 -0.243 -2.861 0.795 0.516 0.918 RESID 16 (E): -1.680 -0.125 -2.715 0.245 0.177 0.818 RESID 17 (D): -0.636 0.064 -3.698 -0.084 1.021 0.407 RESID 18 (L): -3.898 0.329 -2.739 -0.539 -1.600 -0.070 RESID 19 (I): 4.862 -0.271 -1.435 3.126 -1.740 0.092 RESID 20 (G): -1.882 ----- ----- -0.545 ----- -0.339 RESID 21 (P): ----- -0.187 -2.721 0.249 0.141 ----- RESID 22 (S): -0.111 -0.061 -2.472 1.078 1.199 0.173 RESID 23 (A): 2.320 -0.290 -0.917 1.597 -0.241 0.675 RESID 24 (K): 0.469 0.121 -3.753 -0.039 -0.196 0.236 RESID 25 (E): 0.943 0.092 -3.010 -1.370 0.102 -0.305 RESID 26 (D): 3.293 -0.146 -2.791 0.859 -0.192 0.085 RESID 27 (E): 0.687 -0.119 -4.200 -1.275 0.224 -0.155 RESID 28 (L): 1.149 0.390 -3.038 0.501 2.069 0.392 RESID 29 (D): 3.466 0.122 -2.425 -0.055 -1.089 1.104 RESID 30 (D): -0.119 -0.137 -4.905 0.271 -1.150 -0.280 RESID 31 (Q): -5.435 0.086 -1.401 -0.270 0.083 0.357 RESID 32 (T): 3.080 -0.383 ----- 1.530 1.038 0.406 RESID 33 (P): ----- 0.145 -5.050 -1.388 -1.572 ----- RESID 34 (L): 2.584 0.009 -1.791 -0.347 0.987 -0.124 RESID 35 (L): 0.500 0.455 -1.058 -0.626 -0.444 0.570 RESID 36 (E): 1.822 -0.059 -2.100 0.359 0.321 -0.100 RESID 37 (W): -3.499 0.370 -3.292 -3.037 -0.559 -0.110 RESID 38 (G): -0.151 ----- -3.858 0.469 ----- -0.041 RESID 39 (I): 5.833 -0.433 -1.447 1.361 0.269 0.156 RESID 40 (L): -6.820 0.304 -3.146 -1.645 1.812 -0.116 RESID 41 (N): -4.423 -0.296 -3.206 -0.134 -0.531 -0.263 RESID 42 (S): -0.503 -0.231 -4.661 0.306 2.997 0.617 RESID 43 (M): -0.114 0.131 ----- -0.260 0.059 0.268 RESID 44 (N): 0.690 -0.027 -0.891 -0.016 -0.221 0.353 RESID 45 (I): 0.164 0.039 -2.765 1.012 0.008 0.652 RESID 46 (V): 4.749 -0.097 -2.136 0.083 0.195 -0.532 RESID 47 (K): -1.885 -0.215 ----- 0.930 0.431 -0.014 RESID 48 (L): -0.722 0.045 -3.837 -0.181 -0.267 0.036 RESID 49 (M): 0.096 -0.209 -2.287 0.770 0.426 0.545 RESID 50 (V): 5.952 -0.326 -3.392 1.087 0.730 0.029 RESID 51 (Y): 0.314 0.101 -2.119 -0.204 -0.114 0.590 RESID 52 (I): -0.249 -0.364 -2.608 1.118 1.453 -0.049 RESID 53 (R): 0.930 -0.386 -1.624 1.022 0.892 0.046 RESID 54 (D): 1.295 -0.139 -2.469 -0.053 -0.974 0.991 RESID 55 (E): -1.289 0.262 -2.653 -0.884 -0.280 0.622 RESID 56 (M): -2.765 0.142 -2.700 1.078 0.457 -0.122 RESID 57 (G): 1.687 ----- -2.044 1.192 ----- -0.593 RESID 58 (V): -3.690 0.034 -4.338 -0.467 1.931 -0.421 RESID 59 (S): 0.380 -0.130 -3.843 -1.249 -0.369 0.178 RESID 60 (I): 1.350 -0.355 ----- -0.382 0.352 -0.137 RESID 61 (P): ----- -0.196 ----- 0.327 -0.235 ----- RESID 62 (S): ----- -0.203 -2.207 0.716 -0.239 ----- RESID 63 (T): -4.732 -0.156 -2.221 -0.782 0.465 -0.767 RESID 64 (H): 3.666 -0.305 -3.595 -0.268 -1.153 0.475 RESID 65 (I): -3.749 -0.324 -3.297 -0.013 -0.029 -0.290 RESID 66 (T): -7.678 0.048 -3.530 -0.851 -1.501 -0.165 RESID 67 (G): -2.875 ----- -3.031 0.720 ----- -0.095 RESID 68 (K): -2.858 -0.083 -3.640 -0.214 0.142 0.561 RESID 69 (Y): -0.332 -0.205 -5.316 0.360 -0.291 -0.576 RESID 70 (F): -1.755 0.150 -4.854 -1.667 1.917 -0.611 RESID 71 (K): -6.522 -0.207 -2.706 0.963 0.088 -0.891 RESID 72 (D): -1.248 -0.371 -3.757 -0.371 -0.898 -0.154 RESID 73 (L): 1.344 -0.024 -1.897 0.133 0.701 1.839 RESID 74 (N): 1.924 -0.050 -2.583 -0.169 -0.720 -0.176 RESID 75 (A): 2.333 -0.180 -1.665 0.882 0.038 1.315 RESID 76 (I): 0.397 0.378 -2.203 0.295 1.195 0.640 RESID 77 (S): -1.524 -0.224 -2.934 0.756 -0.223 -0.184 RESID 78 (R): 1.682 0.083 -2.236 0.242 0.371 0.357 RESID 79 (T): 5.423 0.593 -2.530 3.710 -0.584 1.113 RESID 80 (V): -1.225 -0.257 -3.604 1.142 0.355 0.812 RESID 81 (E): 0.162 -0.105 -2.207 1.433 0.969 -0.144 RESID 82 (Q): -0.921 0.062 -2.028 0.510 0.079 0.830 RESID 83 (L): 0.408 0.158 -1.425 -0.263 0.215 0.131 RESID 84 (K): 1.514 -0.114 -2.785 0.104 -0.018 0.521 RESID 85 (A): -0.334 0.137 -2.796 -0.820 0.128 0.172 RESID 86 (E): 0.042 0.112 -3.916 -0.559 0.730 -0.181 RESID 87 (S): 0.180 -0.138 -3.835 -0.967 0.325 -0.033 RESID 88 (A): 0.390 0.112 -3.455 -1.161 -0.228 -0.022 RESID 89 (L): 0.747 0.090 -3.126 -0.519 -0.099 -0.000 DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 83 Average Difference: 0.136 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 93 Average Difference: 0.034 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 2.996 ppm Count: 82 Average Difference: 2.843 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 88 Average Difference: -0.164 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 0.844 ppm Count: 83 Average Difference: -0.157 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 83 Average Difference: -0.185 +/- 0.491 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.746 -0.042 RESID 2 (D): C 173.822 173.822 177.612 -3.790 RESID 2 (D): CA 54.130 54.130 54.385 -0.255 RESID 2 (D): CB 41.601 41.601 41.112 0.489 RESID 3 (G): N 109.376 109.376 110.216 -0.840 RESID 3 (G): C 172.786 172.786 176.173 -3.387 RESID 3 (G): CA 46.704 46.704 46.867 -0.163 RESID 3 (G): H 8.712 8.712 8.532 0.180 RESID 4 (E): N 120.623 120.623 124.435 -3.812 RESID 4 (E): HA 4.207 4.207 4.174 0.033 RESID 4 (E): C 175.198 175.198 177.842 -2.644 RESID 4 (E): CA 58.159 58.159 58.016 0.143 RESID 4 (E): CB 29.793 29.793 29.566 0.227 RESID 4 (E): H 8.280 8.280 8.168 0.112 RESID 5 (E): N 121.684 121.684 120.251 1.433 RESID 5 (E): HA 4.173 4.173 4.072 0.101 RESID 5 (E): C 175.720 175.720 178.879 -3.159 RESID 5 (E): CA 58.648 58.648 59.211 -0.563 RESID 5 (E): CB 29.819 29.819 29.043 0.776 RESID 5 (E): H 8.254 8.254 7.996 0.258 RESID 6 (V): N 120.195 120.195 120.164 0.031 RESID 6 (V): HA 3.594 3.594 3.626 -0.032 RESID 6 (V): C 174.638 174.638 178.070 -3.432 RESID 6 (V): CA 66.621 66.621 66.345 0.276 RESID 6 (V): CB 32.041 32.041 31.558 0.482 RESID 6 (V): H 8.137 8.137 7.662 0.475 RESID 7 (K): N 118.688 118.688 119.038 -0.350 RESID 7 (K): HA 3.776 3.776 4.020 -0.244 RESID 7 (K): C 175.192 175.192 179.093 -3.901 RESID 7 (K): CA 60.903 60.903 59.461 1.442 RESID 7 (K): CB 32.251 32.251 32.020 0.231 RESID 7 (K): H 8.099 8.099 7.794 0.305 RESID 8 (E): N 117.138 117.138 118.547 -1.409 RESID 8 (E): HA 4.188 4.188 4.029 0.159 RESID 8 (E): C 176.405 176.405 179.172 -2.767 RESID 8 (E): CA 58.635 58.635 59.080 -0.445 RESID 8 (E): CB 29.149 29.149 29.082 0.067 RESID 8 (E): H 7.875 7.875 8.080 -0.205 RESID 9 (K): N 119.639 119.639 120.291 -0.652 RESID 9 (K): HA 4.072 4.072 4.187 -0.115 RESID 9 (K): C 177.376 177.376 179.086 -1.710 RESID 9 (K): CA 59.994 59.994 59.651 0.343 RESID 9 (K): CB 32.471 32.471 32.620 -0.148 RESID 9 (K): H 8.102 8.102 7.948 0.154 RESID 10 (I): N 119.456 119.456 119.306 0.150 RESID 10 (I): HA 3.713 3.713 3.743 -0.030 RESID 10 (I): C 174.153 174.153 177.837 -3.684 RESID 10 (I): CA 65.549 65.549 65.046 0.503 RESID 10 (I): CB 37.522 37.522 37.935 -0.413 RESID 10 (I): H 8.210 8.210 7.776 0.434 RESID 11 (R): N 121.172 121.172 119.232 1.940 RESID 11 (R): HA 3.608 3.608 3.938 -0.330 RESID 11 (R): C 174.925 174.925 178.419 -3.494 RESID 11 (R): CA 60.617 60.617 59.551 1.066 RESID 11 (R): CB 30.480 30.480 29.654 0.826 RESID 11 (R): H 8.851 8.851 8.311 0.540 RESID 12 (R): N 116.578 116.578 120.240 -3.662 RESID 12 (R): HA 3.935 3.935 4.109 -0.174 RESID 12 (R): C 174.817 174.817 178.541 -3.724 RESID 12 (R): CA 59.162 59.162 58.757 0.405 RESID 12 (R): CB 29.476 29.476 29.607 -0.131 RESID 12 (R): H 8.126 8.126 7.957 0.169 RESID 13 (Y): N 119.994 119.994 120.985 -0.991 RESID 13 (Y): HA 4.047 4.047 4.092 -0.045 RESID 13 (Y): C 175.273 175.273 177.739 -2.466 RESID 13 (Y): CA 61.856 61.856 60.902 0.954 RESID 13 (Y): CB 38.459 38.459 37.703 0.756 RESID 13 (Y): H 7.758 7.758 7.800 -0.042 RESID 14 (I): N 117.754 117.754 120.082 -2.328 RESID 14 (I): HA 3.239 3.239 3.386 -0.147 RESID 14 (I): C 175.425 175.425 177.617 -2.192 RESID 14 (I): CA 65.826 65.826 65.620 0.206 RESID 14 (I): CB 37.782 37.782 37.695 0.087 RESID 14 (I): H 8.464 8.464 7.913 0.551 RESID 15 (M): N 116.173 116.173 117.827 -1.654 RESID 15 (M): HA 3.939 3.939 3.986 -0.047 RESID 15 (M): C 174.676 174.676 178.414 -3.738 RESID 15 (M): CA 59.276 59.276 59.443 -0.167 RESID 15 (M): CB 32.885 32.885 32.273 0.612 RESID 15 (M): H 8.265 8.265 7.651 0.614 RESID 16 (E): N 116.398 116.398 118.465 -2.067 RESID 16 (E): HA 3.980 3.980 4.083 -0.103 RESID 16 (E): C 175.158 175.158 178.942 -3.784 RESID 16 (E): CA 58.767 58.767 59.002 -0.235 RESID 16 (E): CB 30.078 30.078 29.473 0.605 RESID 16 (E): H 8.619 8.619 7.916 0.703 RESID 17 (D): N 116.973 116.973 119.277 -2.304 RESID 17 (D): HA 4.591 4.591 4.406 0.185 RESID 17 (D): C 174.240 174.240 178.209 -3.969 RESID 17 (D): CA 55.438 55.438 55.928 -0.490 RESID 17 (D): CB 42.657 42.657 40.670 1.987 RESID 17 (D): H 8.119 8.119 7.760 0.359 RESID 18 (L): N 115.667 115.667 119.607 -3.940 RESID 18 (L): HA 4.488 4.488 4.013 0.474 RESID 18 (L): C 175.062 175.062 177.939 -2.877 RESID 18 (L): CA 56.075 56.075 57.203 -1.128 RESID 18 (L): CB 41.096 41.096 42.116 -1.020 RESID 18 (L): H 7.162 7.162 7.279 -0.117 RESID 19 (I): N 120.763 120.763 115.036 5.727 RESID 19 (I): HA 3.979 3.979 4.108 -0.129 RESID 19 (I): C 174.557 174.557 176.768 -2.211 RESID 19 (I): CA 63.809 63.809 61.933 1.876 RESID 19 (I): CB 38.044 38.044 39.286 -1.242 RESID 19 (I): H 8.017 8.017 7.942 0.075 RESID 20 (G): N 108.619 108.619 106.904 1.715 RESID 20 (G): CA 44.560 44.560 45.160 -0.600 RESID 20 (G): H 8.126 8.126 7.780 0.346 RESID 21 (P): HA 4.385 4.385 4.602 -0.217 RESID 21 (P): C 174.855 174.855 177.726 -2.871 RESID 21 (P): CA 64.406 64.406 63.538 0.869 RESID 21 (P): CB 32.027 32.027 32.006 0.021 RESID 22 (S): N 114.165 114.165 116.767 -2.602 RESID 22 (S): HA 4.394 4.394 4.474 -0.080 RESID 22 (S): C 171.708 171.708 173.797 -2.089 RESID 22 (S): CA 58.871 58.871 57.930 0.941 RESID 22 (S): CB 63.473 63.473 61.700 1.773 RESID 22 (S): H 8.279 8.279 8.263 0.016 RESID 23 (A): N 125.151 125.151 124.838 0.313 RESID 23 (A): HA 4.250 4.250 4.586 -0.336 RESID 23 (A): C 174.903 174.903 175.945 -1.042 RESID 23 (A): CA 52.851 52.851 51.834 1.017 RESID 23 (A): CB 19.376 19.376 19.820 -0.444 RESID 23 (A): H 8.040 8.040 7.591 0.449 RESID 24 (K): N 120.823 120.823 121.256 -0.433 RESID 24 (K): HA 4.346 4.346 4.215 0.131 RESID 24 (K): C 174.522 174.522 178.141 -3.619 RESID 24 (K): CA 55.938 55.938 55.610 0.328 RESID 24 (K): CB 33.187 33.187 33.298 -0.111 RESID 24 (K): H 8.306 8.306 7.863 0.443 RESID 25 (E): N 121.186 121.186 121.462 -0.276 RESID 25 (E): HA 4.114 4.114 4.013 0.101 RESID 25 (E): C 173.808 173.808 177.092 -3.284 RESID 25 (E): CA 58.023 58.023 59.941 -1.918 RESID 25 (E): CB 29.769 29.769 29.542 0.227 RESID 25 (E): H 8.569 8.569 8.946 -0.377 RESID 26 (D): N 117.111 117.111 113.679 3.432 RESID 26 (D): HA 4.569 4.569 4.732 -0.163 RESID 26 (D): C 173.265 173.265 176.051 -2.786 RESID 26 (D): CA 54.061 54.061 53.681 0.380 RESID 26 (D): CB 40.742 40.742 40.836 -0.094 RESID 26 (D): H 8.139 8.139 8.179 -0.040 RESID 27 (E): N 118.932 118.932 119.104 -0.172 RESID 27 (E): HA 4.239 4.239 4.361 -0.122 RESID 27 (E): C 172.838 172.838 176.638 -3.800 RESID 27 (E): CA 56.645 56.645 57.568 -0.923 RESID 27 (E): CB 30.703 30.703 30.574 0.129 RESID 27 (E): H 7.859 7.859 8.041 -0.182 RESID 28 (L): N 121.726 121.726 120.100 1.626 RESID 28 (L): HA 4.570 4.570 4.339 0.231 RESID 28 (L): C 172.438 172.438 175.853 -3.415 RESID 28 (L): CA 54.503 54.503 53.566 0.937 RESID 28 (L): CB 43.342 43.342 41.065 2.277 RESID 28 (L): H 7.671 7.671 7.490 0.181 RESID 29 (D): N 126.685 126.685 125.404 1.281 RESID 29 (D): HA 4.822 4.822 4.699 0.123 RESID 29 (D): C 173.732 173.732 175.874 -2.142 RESID 29 (D): CA 52.855 52.855 53.613 -0.758 RESID 29 (D): CB 43.124 43.124 42.769 0.355 RESID 29 (D): H 8.950 8.950 8.311 0.639 RESID 30 (D): N 120.317 120.317 118.442 1.875 RESID 30 (D): HA 4.247 4.247 4.475 -0.228 RESID 30 (D): C 172.143 172.143 176.471 -4.328 RESID 30 (D): CA 57.352 57.352 56.194 1.158 RESID 30 (D): CB 40.160 40.160 41.050 -0.890 RESID 30 (D): H 8.500 8.500 8.533 -0.033 RESID 31 (Q): N 111.109 111.109 114.226 -3.117 RESID 31 (Q): HA 4.590 4.590 4.623 -0.033 RESID 31 (Q): C 174.343 174.343 175.217 -0.874 RESID 31 (Q): CA 54.437 54.437 54.932 -0.495 RESID 31 (Q): CB 30.038 30.038 30.191 -0.153 RESID 31 (Q): H 8.234 8.234 7.786 0.448 RESID 32 (T): N 123.333 123.333 118.222 5.111 RESID 32 (T): HA 3.856 3.856 4.055 -0.199 RESID 32 (T): CA 62.805 62.805 62.604 0.201 RESID 32 (T): CB 69.907 69.907 69.019 0.888 RESID 32 (T): H 7.663 7.663 7.213 0.450 RESID 33 (P): HA 4.823 4.823 4.614 0.209 RESID 33 (P): C 172.190 172.190 177.009 -4.819 RESID 33 (P): CA 61.670 61.670 62.793 -1.123 RESID 33 (P): CB 29.880 29.880 31.270 -1.390 RESID 34 (L): N 126.562 126.562 123.590 2.972 RESID 34 (L): HA 3.820 3.820 3.773 0.047 RESID 34 (L): C 176.590 176.590 178.582 -1.992 RESID 34 (L): CA 57.808 57.808 57.936 -0.128 RESID 34 (L): CB 42.569 42.569 41.559 1.010 RESID 34 (L): H 7.988 7.988 7.842 0.146 RESID 35 (L): N 117.687 117.687 118.569 -0.882 RESID 35 (L): HA 4.539 4.539 4.181 0.358 RESID 35 (L): C 178.411 178.411 178.978 -0.567 RESID 35 (L): CA 56.531 56.531 57.439 -0.908 RESID 35 (L): CB 41.338 41.338 42.015 -0.677 RESID 35 (L): H 8.184 8.184 7.702 0.482 RESID 36 (E): N 121.488 121.488 119.224 2.264 RESID 36 (E): HA 4.118 4.118 4.167 -0.049 RESID 36 (E): C 175.984 175.984 178.393 -2.409 RESID 36 (E): CA 59.264 59.264 58.782 0.482 RESID 36 (E): CB 29.608 29.608 29.280 0.328 RESID 36 (E): H 7.857 7.857 8.232 -0.375 RESID 37 (W): N 115.319 115.319 118.861 -3.542 RESID 37 (W): HA 4.950 4.950 4.604 0.346 RESID 37 (W): C 174.270 174.270 177.591 -3.321 RESID 37 (W): CA 56.075 56.075 58.777 -2.702 RESID 37 (W): CB 29.050 29.050 29.502 -0.452 RESID 37 (W): H 8.180 8.180 8.296 -0.116 RESID 38 (G): N 106.793 106.793 107.135 -0.342 RESID 38 (G): C 171.784 171.784 175.719 -3.935 RESID 38 (G): CA 46.275 46.275 45.898 0.377 RESID 38 (G): H 7.704 7.704 7.767 -0.063 RESID 39 (I): N 120.597 120.597 114.743 5.854 RESID 39 (I): HA 3.753 3.753 4.105 -0.352 RESID 39 (I): C 174.148 174.148 175.253 -1.105 RESID 39 (I): CA 63.934 63.934 62.458 1.476 RESID 39 (I): CB 38.673 38.673 38.218 0.455 RESID 39 (I): H 7.697 7.697 7.464 0.233 RESID 40 (L): N 115.102 115.102 121.633 -6.531 RESID 40 (L): HA 4.934 4.934 4.526 0.408 RESID 40 (L): C 172.286 172.286 175.064 -2.778 RESID 40 (L): CA 52.249 52.249 53.709 -1.460 RESID 40 (L): CB 43.454 43.454 41.392 2.062 RESID 40 (L): H 7.307 7.307 7.479 -0.172 RESID 41 (N): N 117.306 117.306 122.007 -4.701 RESID 41 (N): HA 4.589 4.589 4.837 -0.248 RESID 41 (N): C 171.807 171.807 175.576 -3.769 RESID 41 (N): CA 52.017 52.017 52.288 -0.271 RESID 41 (N): CB 39.872 39.872 42.414 -2.542 RESID 41 (N): H 8.466 8.466 8.226 0.240 RESID 42 (S): N 113.236 113.236 117.278 -4.042 RESID 42 (S): HA 4.116 4.116 4.144 -0.028 RESID 42 (S): C 171.631 171.631 176.584 -4.953 RESID 42 (S): CA 60.951 60.951 62.026 -1.075 RESID 42 (S): CB 65.868 65.868 62.856 3.012 RESID 42 (S): H 9.138 9.138 8.754 0.384 RESID 43 (M): N 118.797 118.797 118.781 0.016 RESID 43 (M): HA 4.467 4.467 4.307 0.160 RESID 43 (M): CA 57.429 57.429 57.356 0.073 RESID 43 (M): CB 32.494 32.494 32.547 -0.053 RESID 43 (M): H 8.292 8.292 7.752 0.540 RESID 44 (N): N 117.701 117.701 116.250 1.451 RESID 44 (N): HA 4.686 4.686 4.640 0.046 RESID 44 (N): C 175.889 175.889 177.319 -1.430 RESID 44 (N): CA 53.826 53.826 54.893 -1.067 RESID 44 (N): CB 38.484 38.484 38.698 -0.214 RESID 44 (N): H 8.299 8.299 7.801 0.498 RESID 45 (I): N 122.124 122.124 121.347 0.777 RESID 45 (I): HA 3.783 3.783 3.917 -0.134 RESID 45 (I): C 174.370 174.370 176.787 -2.417 RESID 45 (I): CA 64.892 64.892 64.402 0.490 RESID 45 (I): CB 37.778 37.778 38.051 -0.273 RESID 45 (I): H 8.417 8.417 8.168 0.249 RESID 46 (V): N 120.176 120.176 115.287 4.889 RESID 46 (V): HA 3.714 3.714 3.849 -0.135 RESID 46 (V): C 175.129 175.129 177.126 -1.997 RESID 46 (V): CA 66.227 66.227 65.287 0.940 RESID 46 (V): CB 31.294 31.294 31.104 0.190 RESID 46 (V): H 7.394 7.394 7.778 -0.384 RESID 47 (K): N 118.640 118.640 119.825 -1.185 RESID 47 (K): HA 4.005 4.005 4.204 -0.199 RESID 47 (K): CA 60.033 60.033 58.691 1.342 RESID 47 (K): CB 32.093 32.093 31.448 0.645 RESID 47 (K): H 7.221 7.221 7.923 -0.702 RESID 48 (L): N 119.812 119.812 120.284 -0.472 RESID 48 (L): HA 4.261 4.261 4.210 0.051 RESID 48 (L): C 175.105 175.105 178.819 -3.714 RESID 48 (L): CA 57.717 57.717 57.768 -0.051 RESID 48 (L): CB 41.683 41.683 41.885 -0.202 RESID 48 (L): H 7.812 7.812 7.454 0.358 RESID 49 (M): N 118.031 118.031 117.885 0.146 RESID 49 (M): HA 3.919 3.919 4.105 -0.186 RESID 49 (M): C 176.673 176.673 178.972 -2.299 RESID 49 (M): CA 60.304 60.304 59.484 0.820 RESID 49 (M): CB 33.071 33.071 32.397 0.674 RESID 49 (M): H 8.583 8.583 7.798 0.785 RESID 50 (V): N 122.370 122.370 115.620 6.750 RESID 50 (V): HA 3.497 3.497 3.821 -0.324 RESID 50 (V): C 173.639 173.639 177.122 -3.483 RESID 50 (V): CA 67.182 67.182 65.878 1.304 RESID 50 (V): CB 31.551 31.551 30.993 0.558 RESID 50 (V): H 8.246 8.246 7.879 0.367 RESID 51 (Y): N 121.444 121.444 121.507 -0.063 RESID 51 (Y): HA 4.110 4.110 3.969 0.141 RESID 51 (Y): C 174.688 174.688 177.034 -2.346 RESID 51 (Y): CA 61.795 61.795 61.626 0.169 RESID 51 (Y): CB 38.036 38.036 38.272 -0.235 RESID 51 (Y): H 7.774 7.774 7.213 0.561 RESID 52 (I): N 118.347 118.347 119.267 -0.920 RESID 52 (I): HA 3.283 3.283 3.632 -0.349 RESID 52 (I): C 175.421 175.421 178.318 -2.897 RESID 52 (I): CA 65.477 65.477 64.210 1.267 RESID 52 (I): CB 38.703 38.703 37.529 1.174 RESID 52 (I): H 8.388 8.388 8.457 -0.069 RESID 53 (R): N 121.323 121.323 119.441 1.882 RESID 53 (R): HA 3.920 3.920 4.013 -0.093 RESID 53 (R): C 176.463 176.463 177.835 -1.372 RESID 53 (R): CA 59.458 59.458 59.501 -0.043 RESID 53 (R): CB 30.296 30.296 30.007 0.289 RESID 53 (R): H 7.831 7.831 7.788 0.043 RESID 54 (D): N 119.945 119.945 118.637 1.308 RESID 54 (D): HA 4.319 4.319 4.468 -0.149 RESID 54 (D): C 175.314 175.314 177.622 -2.308 RESID 54 (D): CA 57.126 57.126 56.279 0.847 RESID 54 (D): CB 40.074 40.074 41.166 -1.092 RESID 54 (D): H 8.760 8.760 7.536 1.224 RESID 55 (E): N 117.530 117.530 118.712 -1.182 RESID 55 (E): HA 4.239 4.239 3.919 0.320 RESID 55 (E): C 175.224 175.224 178.256 -3.032 RESID 55 (E): CA 56.852 56.852 58.180 -1.328 RESID 55 (E): CB 29.329 29.329 29.541 -0.211 RESID 55 (E): H 8.701 8.701 7.969 0.732 RESID 56 (M): N 113.874 113.874 116.177 -2.303 RESID 56 (M): HA 4.566 4.566 4.375 0.191 RESID 56 (M): C 173.968 173.968 177.208 -3.240 RESID 56 (M): CA 55.539 55.539 55.737 -0.198 RESID 56 (M): CB 34.094 34.094 33.654 0.440 RESID 56 (M): H 7.464 7.464 7.666 -0.202 RESID 57 (G): N 107.900 107.900 107.360 0.540 RESID 57 (G): C 171.496 171.496 173.971 -2.475 RESID 57 (G): CA 46.561 46.561 45.337 1.224 RESID 57 (G): H 7.291 7.291 7.984 -0.693 RESID 58 (V): N 117.126 117.126 121.056 -3.930 RESID 58 (V): HA 4.283 4.283 4.287 -0.004 RESID 58 (V): C 171.116 171.116 174.913 -3.797 RESID 58 (V): CA 60.487 60.487 60.537 -0.050 RESID 58 (V): CB 34.837 34.837 33.691 1.146 RESID 58 (V): H 6.970 6.970 7.474 -0.504 RESID 59 (S): N 122.188 122.188 122.215 -0.027 RESID 59 (S): HA 4.432 4.432 4.508 -0.076 RESID 59 (S): C 170.766 170.766 174.118 -3.352 RESID 59 (S): CA 56.563 56.563 57.373 -0.810 RESID 59 (S): CB 63.106 63.106 64.005 -0.899 RESID 59 (S): H 8.609 8.609 8.419 0.190 RESID 60 (I): N 128.230 128.230 127.036 1.194 RESID 60 (I): HA 4.033 4.033 4.399 -0.366 RESID 60 (I): CA 58.127 58.127 57.960 0.167 RESID 60 (I): CB 38.217 38.217 37.496 0.721 RESID 60 (I): H 8.257 8.257 8.316 -0.059 RESID 61 (P): HA 4.501 4.501 4.731 -0.230 RESID 61 (P): CA 62.352 62.352 62.282 0.070 RESID 61 (P): CB 32.469 32.469 32.895 -0.426 RESID 62 (S): HA 4.058 4.058 4.213 -0.155 RESID 62 (S): C 173.269 173.269 176.232 -2.963 RESID 62 (S): CA 61.511 61.511 61.025 0.486 RESID 62 (S): CB 62.646 62.646 62.616 0.030 RESID 63 (T): N 110.178 110.178 116.108 -5.930 RESID 63 (T): HA 4.066 4.066 4.249 -0.183 RESID 63 (T): C 172.917 172.917 175.307 -2.390 RESID 63 (T): CA 63.007 63.007 64.233 -1.226 RESID 63 (T): CB 69.323 69.323 68.627 0.696 RESID 63 (T): H 7.307 7.307 8.369 -1.062 RESID 64 (H): N 121.862 121.862 118.269 3.593 RESID 64 (H): HA 4.495 4.495 4.717 -0.222 RESID 64 (H): C 171.495 171.495 174.748 -3.253 RESID 64 (H): CA 56.203 56.203 56.536 -0.333 RESID 64 (H): CB 29.814 29.814 30.948 -1.134 RESID 64 (H): H 8.132 8.132 7.648 0.484 RESID 65 (I): N 118.536 118.536 121.347 -2.811 RESID 65 (I): HA 4.165 4.165 4.282 -0.117 RESID 65 (I): C 172.049 172.049 175.599 -3.550 RESID 65 (I): CA 60.576 60.576 60.905 -0.329 RESID 65 (I): CB 35.561 35.561 36.702 -1.141 RESID 65 (I): H 7.223 7.223 7.386 -0.163 RESID 66 (T): N 114.529 114.529 121.601 -7.072 RESID 66 (T): HA 4.635 4.635 4.497 0.138 RESID 66 (T): C 172.176 172.176 175.376 -3.200 RESID 66 (T): CA 59.827 59.827 60.794 -0.967 RESID 66 (T): CB 70.679 70.679 71.787 -1.108 RESID 66 (T): H 7.943 7.943 8.272 -0.329 RESID 67 (G): N 109.454 109.454 110.427 -0.973 RESID 67 (G): C 172.080 172.080 174.664 -2.584 RESID 67 (G): CA 47.245 47.245 45.937 1.308 RESID 67 (G): H 8.736 8.736 8.798 -0.062 RESID 68 (K): N 118.551 118.551 119.790 -1.239 RESID 68 (K): HA 3.851 3.851 4.074 -0.223 RESID 68 (K): C 174.455 174.455 178.303 -3.848 RESID 68 (K): CA 58.697 58.697 58.642 0.055 RESID 68 (K): CB 32.350 32.350 32.341 0.009 RESID 68 (K): H 7.968 7.968 7.341 0.627 RESID 69 (Y): N 115.203 115.203 116.836 -1.633 RESID 69 (Y): HA 4.213 4.213 4.499 -0.286 RESID 69 (Y): C 171.772 171.772 178.061 -6.289 RESID 69 (Y): CA 59.212 59.212 58.058 1.154 RESID 69 (Y): CB 38.555 38.555 39.044 -0.489 RESID 69 (Y): H 6.826 6.826 7.436 -0.610 RESID 70 (F): N 112.140 112.140 114.406 -2.266 RESID 70 (F): HA 4.629 4.629 4.622 0.007 RESID 70 (F): C 171.998 171.998 176.327 -4.329 RESID 70 (F): CA 57.245 57.245 58.724 -1.479 RESID 70 (F): CB 40.329 40.329 38.175 2.154 RESID 70 (F): H 7.327 7.327 8.076 -0.749 RESID 71 (K): N 113.603 113.603 120.684 -7.081 RESID 71 (K): HA 3.875 3.875 4.133 -0.258 RESID 71 (K): C 172.963 172.963 176.362 -3.399 RESID 71 (K): CA 59.667 59.667 58.816 0.850 RESID 71 (K): CB 33.074 33.074 33.201 -0.127 RESID 71 (K): H 6.925 6.925 7.741 -0.816 RESID 72 (D): N 110.434 110.434 113.398 -2.964 RESID 72 (D): HA 4.441 4.441 4.832 -0.391 RESID 72 (D): C 172.750 172.750 175.313 -2.563 RESID 72 (D): CA 52.378 52.378 52.630 -0.252 RESID 72 (D): CB 42.426 42.426 43.488 -1.062 RESID 72 (D): H 7.363 7.363 7.493 -0.130 RESID 73 (L): N 120.273 120.273 119.442 0.831 RESID 73 (L): HA 3.920 3.920 4.079 -0.159 RESID 73 (L): C 176.648 176.648 177.968 -1.320 RESID 73 (L): CA 58.120 58.120 56.883 1.237 RESID 73 (L): CB 42.574 42.574 42.519 0.055 RESID 73 (L): H 9.983 9.983 8.587 1.396 RESID 74 (N): N 119.506 119.506 118.459 1.047 RESID 74 (N): HA 4.405 4.405 4.241 0.164 RESID 74 (N): C 174.659 174.659 177.308 -2.649 RESID 74 (N): CA 56.287 56.287 56.933 -0.646 RESID 74 (N): CB 37.579 37.579 37.880 -0.301 RESID 74 (N): H 7.893 7.893 8.209 -0.316 RESID 75 (A): N 125.068 125.068 122.560 2.508 RESID 75 (A): HA 4.097 4.097 4.218 -0.121 RESID 75 (A): C 177.809 177.809 179.792 -1.983 RESID 75 (A): CA 55.365 55.365 54.474 0.891 RESID 75 (A): CB 18.572 18.572 18.265 0.307 RESID 75 (A): H 8.951 8.951 8.240 0.711 RESID 76 (I): N 119.561 119.561 118.818 0.743 RESID 76 (I): HA 3.615 3.615 3.218 0.397 RESID 76 (I): C 175.344 175.344 177.535 -2.191 RESID 76 (I): CA 65.272 65.272 64.920 0.352 RESID 76 (I): CB 39.056 39.056 37.712 1.344 RESID 76 (I): H 8.386 8.386 7.812 0.574 RESID 77 (S): N 114.090 114.090 115.197 -1.107 RESID 77 (S): HA 3.878 3.878 4.163 -0.285 RESID 77 (S): C 173.592 173.592 176.123 -2.531 RESID 77 (S): CA 62.733 62.733 61.891 0.843 RESID 77 (S): CB 62.864 62.864 62.768 0.096 RESID 77 (S): H 8.250 8.250 8.215 0.035 RESID 78 (R): N 121.670 121.670 120.200 1.470 RESID 78 (R): HA 4.129 4.129 4.054 0.075 RESID 78 (R): C 176.111 176.111 178.231 -2.120 RESID 78 (R): CA 59.328 59.328 59.384 -0.056 RESID 78 (R): CB 29.814 29.814 29.456 0.358 RESID 78 (R): H 8.086 8.086 7.953 0.133 RESID 79 (T): N 118.928 118.928 114.300 4.628 RESID 79 (T): HA 4.525 4.525 3.910 0.615 RESID 79 (T): C 173.364 173.364 176.188 -2.824 RESID 79 (T): CA 68.289 68.289 65.137 3.152 RESID 79 (T): CB 67.268 67.268 67.929 -0.661 RESID 79 (T): H 8.351 8.351 7.263 1.088 RESID 80 (V): N 120.643 120.643 122.024 -1.381 RESID 80 (V): HA 3.339 3.339 3.426 -0.087 RESID 80 (V): C 174.438 174.438 177.616 -3.178 RESID 80 (V): CA 67.603 67.603 66.901 0.702 RESID 80 (V): CB 31.532 31.532 31.656 -0.124 RESID 80 (V): H 8.242 8.242 7.744 0.498 RESID 81 (E): N 118.067 118.067 118.434 -0.367 RESID 81 (E): HA 3.943 3.943 3.894 0.049 RESID 81 (E): C 176.961 176.961 178.953 -1.992 RESID 81 (E): CA 59.974 59.974 59.326 0.648 RESID 81 (E): CB 29.817 29.817 29.186 0.631 RESID 81 (E): H 8.296 8.296 8.117 0.179 RESID 82 (Q): N 119.947 119.947 120.086 -0.139 RESID 82 (Q): HA 4.110 4.110 4.081 0.029 RESID 82 (Q): C 176.023 176.023 178.221 -2.198 RESID 82 (Q): CA 58.991 58.991 58.277 0.714 RESID 82 (Q): CB 28.136 28.136 28.214 -0.078 RESID 82 (Q): H 8.444 8.444 7.475 0.969 RESID 83 (L): N 119.916 119.916 119.695 0.221 RESID 83 (L): HA 4.075 4.075 4.067 0.008 RESID 83 (L): C 177.753 177.753 179.381 -1.628 RESID 83 (L): CA 57.453 57.453 57.284 0.169 RESID 83 (L): CB 41.673 41.673 41.388 0.285 RESID 83 (L): H 8.149 8.149 8.309 -0.160 RESID 84 (K): N 121.059 121.059 119.890 1.169 RESID 84 (K): HA 3.951 3.951 4.004 -0.053 RESID 84 (K): C 176.055 176.055 178.640 -2.585 RESID 84 (K): CA 59.328 59.328 59.398 -0.070 RESID 84 (K): CB 32.291 32.291 32.316 -0.025 RESID 84 (K): H 8.373 8.373 7.903 0.470 RESID 85 (A): N 122.134 122.134 121.751 0.383 RESID 85 (A): HA 4.188 4.188 4.158 0.030 RESID 85 (A): C 177.240 177.240 179.761 -2.521 RESID 85 (A): CA 54.423 54.423 54.776 -0.353 RESID 85 (A): CB 18.193 18.193 18.311 -0.118 RESID 85 (A): H 7.854 7.854 7.358 0.496 RESID 86 (E): N 117.813 117.813 118.009 -0.196 RESID 86 (E): HA 4.115 4.115 4.071 0.044 RESID 86 (E): C 175.547 175.547 179.029 -3.482 RESID 86 (E): CA 58.199 58.199 58.891 -0.692 RESID 86 (E): CB 29.841 29.841 29.646 0.195 RESID 86 (E): H 8.059 8.059 8.244 -0.185 RESID 87 (S): N 114.771 114.771 113.377 1.394 RESID 87 (S): HA 4.362 4.362 4.295 0.067 RESID 87 (S): C 172.405 172.405 176.067 -3.662 RESID 87 (S): CA 59.806 59.806 60.916 -1.110 RESID 87 (S): CB 63.528 63.528 63.750 -0.222 RESID 87 (S): H 7.908 7.908 8.148 -0.240 RESID 88 (A): N 124.277 124.277 125.471 -1.194 RESID 88 (A): HA 4.284 4.284 4.240 0.044 RESID 88 (A): C 175.489 175.489 178.458 -2.969 RESID 88 (A): CA 53.087 53.087 54.483 -1.396 RESID 88 (A): CB 18.792 18.792 18.646 0.145 RESID 88 (A): H 7.812 7.812 7.606 0.206 RESID 89 (L): N 119.411 119.411 117.934 1.477 RESID 89 (L): HA 4.219 4.219 4.379 -0.160 RESID 89 (L): C 175.025 175.025 176.416 -1.391 RESID 89 (L): CA 55.608 55.608 55.152 0.456 RESID 89 (L): CB 42.213 42.213 41.751 0.462 RESID 89 (L): H 7.769 7.769 7.538 0.231 N HA C CA CB H RESID 3 (G): -0.840 ----- -3.387 -0.163 ----- 0.180 RESID 4 (E): -3.812 0.033 -2.644 0.143 0.227 0.112 RESID 5 (E): 1.433 0.101 -3.159 -0.563 0.776 0.258 RESID 6 (V): 0.031 -0.032 -3.432 0.276 0.482 0.475 RESID 7 (K): -0.350 -0.244 -3.901 1.442 0.231 0.305 RESID 8 (E): -1.409 0.159 -2.767 -0.445 0.067 -0.205 RESID 9 (K): -0.652 -0.115 -1.710 0.343 -0.148 0.154 RESID 10 (I): 0.150 -0.030 -3.684 0.503 -0.413 0.434 RESID 11 (R): 1.940 -0.330 -3.494 1.066 0.826 0.540 RESID 12 (R): -3.662 -0.174 -3.724 0.405 -0.131 0.169 RESID 13 (Y): -0.991 -0.045 -2.466 0.954 0.756 -0.042 RESID 14 (I): -2.328 -0.147 -2.192 0.206 0.087 0.551 RESID 15 (M): -1.654 -0.047 -3.738 -0.167 0.612 0.614 RESID 16 (E): -2.067 -0.103 -3.784 -0.235 0.605 0.703 RESID 17 (D): -2.304 0.185 -3.969 -0.490 1.987 0.359 RESID 18 (L): -3.940 0.474 -2.877 -1.128 -1.020 -0.117 RESID 19 (I): 5.727 -0.129 -2.211 1.876 -1.242 0.075 RESID 20 (G): 1.715 ----- ----- -0.600 ----- 0.346 RESID 21 (P): ----- -0.217 -2.871 0.869 0.021 ----- RESID 22 (S): -2.602 -0.080 -2.089 0.941 1.773 0.016 RESID 23 (A): 0.313 -0.336 -1.042 1.017 -0.444 0.449 RESID 24 (K): -0.433 0.131 -3.619 0.328 -0.111 0.443 RESID 25 (E): -0.276 0.101 -3.284 -1.918 0.227 -0.377 RESID 26 (D): 3.432 -0.163 -2.786 0.380 -0.094 -0.040 RESID 27 (E): -0.172 -0.122 -3.800 -0.923 0.129 -0.182 RESID 28 (L): 1.626 0.231 -3.415 0.937 2.277 0.181 RESID 29 (D): 1.281 0.123 -2.142 -0.758 0.355 0.639 RESID 30 (D): 1.875 -0.228 -4.328 1.158 -0.890 -0.033 RESID 31 (Q): -3.117 -0.033 -0.874 -0.495 -0.153 0.448 RESID 32 (T): 5.111 -0.199 ----- 0.201 0.888 0.450 RESID 33 (P): ----- 0.209 -4.819 -1.123 -1.390 ----- RESID 34 (L): 2.972 0.047 -1.992 -0.128 1.010 0.146 RESID 35 (L): -0.882 0.358 -0.567 -0.908 -0.677 0.482 RESID 36 (E): 2.264 -0.049 -2.409 0.482 0.328 -0.375 RESID 37 (W): -3.542 0.346 -3.321 -2.702 -0.452 -0.116 RESID 38 (G): -0.342 ----- -3.935 0.377 ----- -0.063 RESID 39 (I): 5.854 -0.352 -1.105 1.476 0.455 0.233 RESID 40 (L): -6.531 0.408 -2.778 -1.460 2.062 -0.172 RESID 41 (N): -4.701 -0.248 -3.769 -0.271 -2.542 0.240 RESID 42 (S): -4.042 -0.028 -4.953 -1.075 3.012 0.384 RESID 43 (M): 0.016 0.160 ----- 0.073 -0.053 0.540 RESID 44 (N): 1.451 0.046 -1.430 -1.067 -0.214 0.498 RESID 45 (I): 0.777 -0.134 -2.417 0.490 -0.273 0.249 RESID 46 (V): 4.889 -0.135 -1.997 0.940 0.190 -0.384 RESID 47 (K): -1.185 -0.199 ----- 1.342 0.645 -0.702 RESID 48 (L): -0.472 0.051 -3.714 -0.051 -0.202 0.358 RESID 49 (M): 0.146 -0.186 -2.299 0.820 0.674 0.785 RESID 50 (V): 6.750 -0.324 -3.483 1.304 0.558 0.367 RESID 51 (Y): -0.063 0.141 -2.346 0.169 -0.235 0.561 RESID 52 (I): -0.920 -0.349 -2.897 1.267 1.174 -0.069 RESID 53 (R): 1.882 -0.093 -1.372 -0.043 0.289 0.043 RESID 54 (D): 1.308 -0.149 -2.308 0.847 -1.092 1.224 RESID 55 (E): -1.182 0.320 -3.032 -1.328 -0.211 0.732 RESID 56 (M): -2.303 0.191 -3.240 -0.198 0.440 -0.202 RESID 57 (G): 0.540 ----- -2.475 1.224 ----- -0.693 RESID 58 (V): -3.930 -0.004 -3.797 -0.050 1.146 -0.504 RESID 59 (S): -0.027 -0.076 -3.352 -0.810 -0.899 0.190 RESID 60 (I): 1.194 -0.366 ----- 0.167 0.721 -0.059 RESID 61 (P): ----- -0.230 ----- 0.070 -0.426 ----- RESID 62 (S): ----- -0.155 -2.963 0.486 0.030 ----- RESID 63 (T): -5.930 -0.183 -2.390 -1.226 0.696 -1.062 RESID 64 (H): 3.593 -0.222 -3.253 -0.333 -1.134 0.484 RESID 65 (I): -2.811 -0.117 -3.550 -0.329 -1.141 -0.163 RESID 66 (T): -7.072 0.138 -3.200 -0.967 -1.108 -0.329 RESID 67 (G): -0.973 ----- -2.584 1.308 ----- -0.062 RESID 68 (K): -1.239 -0.223 -3.848 0.055 0.009 0.627 RESID 69 (Y): -1.633 -0.286 -6.289 1.154 -0.489 -0.610 RESID 70 (F): -2.266 0.007 -4.329 -1.479 2.154 -0.749 RESID 71 (K): -7.081 -0.258 -3.399 0.850 -0.127 -0.816 RESID 72 (D): -2.964 -0.391 -2.563 -0.252 -1.062 -0.130 RESID 73 (L): 0.831 -0.159 -1.320 1.237 0.055 1.396 RESID 74 (N): 1.047 0.164 -2.649 -0.646 -0.301 -0.316 RESID 75 (A): 2.508 -0.121 -1.983 0.891 0.307 0.711 RESID 76 (I): 0.743 0.397 -2.191 0.352 1.344 0.574 RESID 77 (S): -1.107 -0.285 -2.531 0.843 0.096 0.035 RESID 78 (R): 1.470 0.075 -2.120 -0.056 0.358 0.133 RESID 79 (T): 4.628 0.615 -2.824 3.152 -0.661 1.088 RESID 80 (V): -1.381 -0.087 -3.178 0.702 -0.124 0.498 RESID 81 (E): -0.367 0.049 -1.992 0.648 0.631 0.179 RESID 82 (Q): -0.139 0.029 -2.198 0.714 -0.078 0.969 RESID 83 (L): 0.221 0.008 -1.628 0.169 0.285 -0.160 RESID 84 (K): 1.169 -0.053 -2.585 -0.070 -0.025 0.470 RESID 85 (A): 0.383 0.030 -2.521 -0.353 -0.118 0.496 RESID 86 (E): -0.196 0.044 -3.482 -0.692 0.195 -0.185 RESID 87 (S): 1.394 0.067 -3.662 -1.110 -0.222 -0.240 RESID 88 (A): -1.194 0.044 -2.969 -1.396 0.145 0.206 RESID 89 (L): 1.477 -0.160 -1.391 0.456 0.462 0.231 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 83 Average Difference: 0.276 +/- 2.767 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 93 Average Difference: 0.012 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 3.044 ppm Count: 82 Average Difference: 2.885 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 88 Average Difference: -0.101 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 83 Average Difference: -0.149 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 83 Average Difference: -0.167 +/- 0.456 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.958 -0.254 RESID 2 (D): C 173.822 173.822 176.737 -2.915 RESID 2 (D): CA 54.130 54.130 54.685 -0.555 RESID 2 (D): CB 41.601 41.601 42.823 -1.222 RESID 3 (G): N 109.376 109.376 110.836 -1.460 RESID 3 (G): C 172.786 172.786 175.931 -3.145 RESID 3 (G): CA 46.704 46.704 47.344 -0.640 RESID 3 (G): H 8.712 8.712 8.820 -0.108 RESID 4 (E): N 120.623 120.623 119.967 0.656 RESID 4 (E): HA 4.207 4.207 4.016 0.191 RESID 4 (E): C 175.198 175.198 179.097 -3.899 RESID 4 (E): CA 58.159 58.159 59.176 -1.017 RESID 4 (E): CB 29.793 29.793 28.802 0.991 RESID 4 (E): H 8.280 8.280 8.813 -0.533 RESID 5 (E): N 121.684 121.684 120.481 1.203 RESID 5 (E): HA 4.173 4.173 4.239 -0.066 RESID 5 (E): C 175.720 175.720 178.935 -3.215 RESID 5 (E): CA 58.648 58.648 59.306 -0.658 RESID 5 (E): CB 29.819 29.819 29.376 0.443 RESID 5 (E): H 8.254 8.254 7.705 0.549 RESID 6 (V): N 120.195 120.195 119.678 0.517 RESID 6 (V): HA 3.594 3.594 3.584 0.010 RESID 6 (V): C 174.638 174.638 178.069 -3.431 RESID 6 (V): CA 66.621 66.621 67.138 -0.517 RESID 6 (V): CB 32.041 32.041 31.432 0.609 RESID 6 (V): H 8.137 8.137 8.198 -0.061 RESID 7 (K): N 118.688 118.688 119.150 -0.462 RESID 7 (K): HA 3.776 3.776 3.943 -0.167 RESID 7 (K): C 175.192 175.192 178.835 -3.643 RESID 7 (K): CA 60.903 60.903 60.239 0.664 RESID 7 (K): CB 32.251 32.251 32.245 0.006 RESID 7 (K): H 8.099 8.099 7.864 0.235 RESID 8 (E): N 117.138 117.138 117.890 -0.752 RESID 8 (E): HA 4.188 4.188 4.071 0.117 RESID 8 (E): C 176.405 176.405 178.891 -2.486 RESID 8 (E): CA 58.635 58.635 59.020 -0.385 RESID 8 (E): CB 29.149 29.149 28.978 0.171 RESID 8 (E): H 7.875 7.875 7.925 -0.050 RESID 9 (K): N 119.639 119.639 120.582 -0.943 RESID 9 (K): HA 4.072 4.072 4.243 -0.171 RESID 9 (K): C 177.376 177.376 179.098 -1.722 RESID 9 (K): CA 59.994 59.994 58.847 1.147 RESID 9 (K): CB 32.471 32.471 32.370 0.101 RESID 9 (K): H 8.102 8.102 8.166 -0.064 RESID 10 (I): N 119.456 119.456 119.056 0.400 RESID 10 (I): HA 3.713 3.713 3.689 0.024 RESID 10 (I): C 174.153 174.153 177.814 -3.661 RESID 10 (I): CA 65.549 65.549 65.646 -0.097 RESID 10 (I): CB 37.522 37.522 37.840 -0.318 RESID 10 (I): H 8.210 8.210 8.086 0.124 RESID 11 (R): N 121.172 121.172 119.228 1.944 RESID 11 (R): HA 3.608 3.608 3.970 -0.362 RESID 11 (R): C 174.925 174.925 178.151 -3.226 RESID 11 (R): CA 60.617 60.617 59.193 1.424 RESID 11 (R): CB 30.480 30.480 29.250 1.230 RESID 11 (R): H 8.851 8.851 8.318 0.533 RESID 12 (R): N 116.578 116.578 120.211 -3.633 RESID 12 (R): HA 3.935 3.935 4.105 -0.170 RESID 12 (R): C 174.817 174.817 178.566 -3.749 RESID 12 (R): CA 59.162 59.162 58.924 0.238 RESID 12 (R): CB 29.476 29.476 29.636 -0.160 RESID 12 (R): H 8.126 8.126 7.548 0.578 RESID 13 (Y): N 119.994 119.994 120.680 -0.686 RESID 13 (Y): HA 4.047 4.047 4.153 -0.106 RESID 13 (Y): C 175.273 175.273 177.783 -2.510 RESID 13 (Y): CA 61.856 61.856 60.931 0.925 RESID 13 (Y): CB 38.459 38.459 37.823 0.636 RESID 13 (Y): H 7.758 7.758 7.593 0.165 RESID 14 (I): N 117.754 117.754 120.436 -2.682 RESID 14 (I): HA 3.239 3.239 3.400 -0.161 RESID 14 (I): C 175.425 175.425 177.527 -2.102 RESID 14 (I): CA 65.826 65.826 65.636 0.190 RESID 14 (I): CB 37.782 37.782 37.654 0.128 RESID 14 (I): H 8.464 8.464 7.932 0.532 RESID 15 (M): N 116.173 116.173 118.468 -2.295 RESID 15 (M): HA 3.939 3.939 3.975 -0.036 RESID 15 (M): C 174.676 174.676 178.469 -3.793 RESID 15 (M): CA 59.276 59.276 59.630 -0.354 RESID 15 (M): CB 32.885 32.885 32.289 0.596 RESID 15 (M): H 8.265 8.265 7.700 0.565 RESID 16 (E): N 116.398 116.398 118.218 -1.820 RESID 16 (E): HA 3.980 3.980 4.016 -0.036 RESID 16 (E): C 175.158 175.158 179.055 -3.897 RESID 16 (E): CA 58.767 58.767 59.028 -0.261 RESID 16 (E): CB 30.078 30.078 29.278 0.800 RESID 16 (E): H 8.619 8.619 8.026 0.593 RESID 17 (D): N 116.973 116.973 119.156 -2.183 RESID 17 (D): HA 4.591 4.591 4.420 0.171 RESID 17 (D): C 174.240 174.240 178.676 -4.436 RESID 17 (D): CA 55.438 55.438 55.906 -0.468 RESID 17 (D): CB 42.657 42.657 40.690 1.967 RESID 17 (D): H 8.119 8.119 7.647 0.472 RESID 18 (L): N 115.667 115.667 119.519 -3.852 RESID 18 (L): HA 4.488 4.488 4.028 0.460 RESID 18 (L): C 175.062 175.062 178.213 -3.151 RESID 18 (L): CA 56.075 56.075 57.132 -1.057 RESID 18 (L): CB 41.096 41.096 42.270 -1.174 RESID 18 (L): H 7.162 7.162 7.250 -0.088 RESID 19 (I): N 120.763 120.763 115.398 5.365 RESID 19 (I): HA 3.979 3.979 4.056 -0.077 RESID 19 (I): C 174.557 174.557 176.885 -2.328 RESID 19 (I): CA 63.809 63.809 62.374 1.435 RESID 19 (I): CB 38.044 38.044 39.314 -1.270 RESID 19 (I): H 8.017 8.017 8.077 -0.060 RESID 20 (G): N 108.619 108.619 106.911 1.708 RESID 20 (G): CA 44.560 44.560 45.122 -0.562 RESID 20 (G): H 8.126 8.126 7.836 0.290 RESID 21 (P): HA 4.385 4.385 4.598 -0.213 RESID 21 (P): C 174.855 174.855 177.552 -2.697 RESID 21 (P): CA 64.406 64.406 63.379 1.027 RESID 21 (P): CB 32.027 32.027 31.985 0.042 RESID 22 (S): N 114.165 114.165 116.858 -2.693 RESID 22 (S): HA 4.394 4.394 4.456 -0.062 RESID 22 (S): C 171.708 171.708 173.849 -2.141 RESID 22 (S): CA 58.871 58.871 58.233 0.637 RESID 22 (S): CB 63.473 63.473 61.870 1.603 RESID 22 (S): H 8.279 8.279 8.262 0.017 RESID 23 (A): N 125.151 125.151 126.404 -1.253 RESID 23 (A): HA 4.250 4.250 4.585 -0.335 RESID 23 (A): C 174.903 174.903 176.264 -1.361 RESID 23 (A): CA 52.851 52.851 51.851 1.000 RESID 23 (A): CB 19.376 19.376 19.732 -0.356 RESID 23 (A): H 8.040 8.040 7.699 0.341 RESID 24 (K): N 120.823 120.823 120.899 -0.076 RESID 24 (K): HA 4.346 4.346 4.221 0.125 RESID 24 (K): C 174.522 174.522 178.477 -3.955 RESID 24 (K): CA 55.938 55.938 55.434 0.504 RESID 24 (K): CB 33.187 33.187 33.023 0.164 RESID 24 (K): H 8.306 8.306 7.983 0.323 RESID 25 (E): N 121.186 121.186 120.234 0.952 RESID 25 (E): HA 4.114 4.114 4.042 0.072 RESID 25 (E): C 173.808 173.808 176.867 -3.059 RESID 25 (E): CA 58.023 58.023 59.142 -1.119 RESID 25 (E): CB 29.769 29.769 29.582 0.187 RESID 25 (E): H 8.569 8.569 8.728 -0.159 RESID 26 (D): N 117.111 117.111 113.770 3.341 RESID 26 (D): HA 4.569 4.569 4.668 -0.099 RESID 26 (D): C 173.265 173.265 176.444 -3.179 RESID 26 (D): CA 54.061 54.061 53.178 0.883 RESID 26 (D): CB 40.742 40.742 41.235 -0.493 RESID 26 (D): H 8.139 8.139 7.995 0.144 RESID 27 (E): N 118.932 118.932 118.277 0.655 RESID 27 (E): HA 4.239 4.239 4.354 -0.115 RESID 27 (E): C 172.838 172.838 176.629 -3.791 RESID 27 (E): CA 56.645 56.645 57.924 -1.279 RESID 27 (E): CB 30.703 30.703 30.483 0.220 RESID 27 (E): H 7.859 7.859 7.943 -0.084 RESID 28 (L): N 121.726 121.726 119.640 2.086 RESID 28 (L): HA 4.570 4.570 4.375 0.195 RESID 28 (L): C 172.438 172.438 175.549 -3.111 RESID 28 (L): CA 54.503 54.503 53.734 0.769 RESID 28 (L): CB 43.342 43.342 41.823 1.519 RESID 28 (L): H 7.671 7.671 7.331 0.340 RESID 29 (D): N 126.685 126.685 123.233 3.452 RESID 29 (D): HA 4.822 4.822 4.757 0.065 RESID 29 (D): C 173.732 173.732 176.400 -2.668 RESID 29 (D): CA 52.855 52.855 52.786 0.069 RESID 29 (D): CB 43.124 43.124 44.499 -1.375 RESID 29 (D): H 8.950 8.950 8.028 0.922 RESID 30 (D): N 120.317 120.317 119.615 0.702 RESID 30 (D): HA 4.247 4.247 4.328 -0.081 RESID 30 (D): C 172.143 172.143 176.227 -4.084 RESID 30 (D): CA 57.352 57.352 56.505 0.847 RESID 30 (D): CB 40.160 40.160 40.835 -0.675 RESID 30 (D): H 8.500 8.500 8.630 -0.130 RESID 31 (Q): N 111.109 111.109 117.258 -6.149 RESID 31 (Q): HA 4.590 4.590 4.576 0.014 RESID 31 (Q): C 174.343 174.343 175.598 -1.255 RESID 31 (Q): CA 54.437 54.437 54.315 0.122 RESID 31 (Q): CB 30.038 30.038 30.049 -0.011 RESID 31 (Q): H 8.234 8.234 7.984 0.250 RESID 32 (T): N 123.333 123.333 120.240 3.093 RESID 32 (T): HA 3.856 3.856 4.197 -0.341 RESID 32 (T): CA 62.805 62.805 61.582 1.223 RESID 32 (T): CB 69.907 69.907 68.873 1.034 RESID 32 (T): H 7.663 7.663 7.269 0.394 RESID 33 (P): HA 4.823 4.823 4.701 0.122 RESID 33 (P): C 172.190 172.190 177.252 -5.062 RESID 33 (P): CA 61.670 61.670 62.998 -1.328 RESID 33 (P): CB 29.880 29.880 31.565 -1.685 RESID 34 (L): N 126.562 126.562 124.368 2.194 RESID 34 (L): HA 3.820 3.820 3.766 0.054 RESID 34 (L): C 176.590 176.590 178.417 -1.827 RESID 34 (L): CA 57.808 57.808 58.271 -0.463 RESID 34 (L): CB 42.569 42.569 41.625 0.944 RESID 34 (L): H 7.988 7.988 8.103 -0.115 RESID 35 (L): N 117.687 117.687 116.973 0.714 RESID 35 (L): HA 4.539 4.539 4.079 0.460 RESID 35 (L): C 178.411 178.411 179.519 -1.108 RESID 35 (L): CA 56.531 56.531 56.989 -0.458 RESID 35 (L): CB 41.338 41.338 41.723 -0.385 RESID 35 (L): H 8.184 8.184 7.969 0.215 RESID 36 (E): N 121.488 121.488 119.839 1.649 RESID 36 (E): HA 4.118 4.118 4.171 -0.053 RESID 36 (E): C 175.984 175.984 178.107 -2.123 RESID 36 (E): CA 59.264 59.264 59.049 0.215 RESID 36 (E): CB 29.608 29.608 29.317 0.291 RESID 36 (E): H 7.857 7.857 7.917 -0.060 RESID 37 (W): N 115.319 115.319 118.705 -3.386 RESID 37 (W): HA 4.950 4.950 4.564 0.387 RESID 37 (W): C 174.270 174.270 177.682 -3.412 RESID 37 (W): CA 56.075 56.075 59.091 -3.016 RESID 37 (W): CB 29.050 29.050 29.625 -0.575 RESID 37 (W): H 8.180 8.180 8.348 -0.168 RESID 38 (G): N 106.793 106.793 106.801 -0.008 RESID 38 (G): C 171.784 171.784 175.760 -3.976 RESID 38 (G): CA 46.275 46.275 45.794 0.481 RESID 38 (G): H 7.704 7.704 7.728 -0.024 RESID 39 (I): N 120.597 120.597 115.157 5.440 RESID 39 (I): HA 3.753 3.753 4.060 -0.307 RESID 39 (I): C 174.148 174.148 175.248 -1.100 RESID 39 (I): CA 63.934 63.934 62.682 1.252 RESID 39 (I): CB 38.673 38.673 38.201 0.472 RESID 39 (I): H 7.697 7.697 7.512 0.185 RESID 40 (L): N 115.102 115.102 120.721 -5.619 RESID 40 (L): HA 4.934 4.934 4.764 0.170 RESID 40 (L): C 172.286 172.286 175.088 -2.802 RESID 40 (L): CA 52.249 52.249 53.794 -1.545 RESID 40 (L): CB 43.454 43.454 43.771 -0.317 RESID 40 (L): H 7.307 7.307 7.336 -0.029 RESID 41 (N): N 117.306 117.306 118.799 -1.493 RESID 41 (N): HA 4.589 4.589 4.719 -0.130 RESID 41 (N): C 171.807 171.807 174.711 -2.904 RESID 41 (N): CA 52.017 52.017 52.894 -0.877 RESID 41 (N): CB 39.872 39.872 39.679 0.193 RESID 41 (N): H 8.466 8.466 8.633 -0.167 RESID 42 (S): N 113.236 113.236 114.761 -1.525 RESID 42 (S): HA 4.116 4.116 4.180 -0.064 RESID 42 (S): C 171.631 171.631 176.278 -4.647 RESID 42 (S): CA 60.951 60.951 61.454 -0.503 RESID 42 (S): CB 65.868 65.868 62.783 3.085 RESID 42 (S): H 9.138 9.138 8.588 0.550 RESID 43 (M): N 118.797 118.797 120.302 -1.505 RESID 43 (M): HA 4.467 4.467 4.271 0.196 RESID 43 (M): CA 57.429 57.429 57.325 0.104 RESID 43 (M): CB 32.494 32.494 32.411 0.083 RESID 43 (M): H 8.292 8.292 7.837 0.455 RESID 44 (N): N 117.701 117.701 117.055 0.646 RESID 44 (N): HA 4.686 4.686 4.683 0.003 RESID 44 (N): C 175.889 175.889 177.600 -1.711 RESID 44 (N): CA 53.826 53.826 54.408 -0.582 RESID 44 (N): CB 38.484 38.484 38.486 -0.002 RESID 44 (N): H 8.299 8.299 8.123 0.176 RESID 45 (I): N 122.124 122.124 122.539 -0.415 RESID 45 (I): HA 3.783 3.783 3.828 -0.045 RESID 45 (I): C 174.370 174.370 176.894 -2.524 RESID 45 (I): CA 64.892 64.892 63.690 1.202 RESID 45 (I): CB 37.778 37.778 37.838 -0.060 RESID 45 (I): H 8.417 8.417 8.029 0.388 RESID 46 (V): N 120.176 120.176 114.589 5.587 RESID 46 (V): HA 3.714 3.714 3.759 -0.045 RESID 46 (V): C 175.129 175.129 177.406 -2.277 RESID 46 (V): CA 66.227 66.227 65.621 0.606 RESID 46 (V): CB 31.294 31.294 31.270 0.024 RESID 46 (V): H 7.394 7.394 7.615 -0.221 RESID 47 (K): N 118.640 118.640 119.652 -1.012 RESID 47 (K): HA 4.005 4.005 4.234 -0.229 RESID 47 (K): CA 60.033 60.033 59.227 0.806 RESID 47 (K): CB 32.093 32.093 32.223 -0.130 RESID 47 (K): H 7.221 7.221 7.614 -0.393 RESID 48 (L): N 119.812 119.812 120.839 -1.027 RESID 48 (L): HA 4.261 4.261 4.082 0.179 RESID 48 (L): C 175.105 175.105 178.720 -3.615 RESID 48 (L): CA 57.717 57.717 58.010 -0.292 RESID 48 (L): CB 41.683 41.683 41.869 -0.186 RESID 48 (L): H 7.812 7.812 7.470 0.342 RESID 49 (M): N 118.031 118.031 117.706 0.325 RESID 49 (M): HA 3.919 3.919 4.038 -0.119 RESID 49 (M): C 176.673 176.673 178.965 -2.292 RESID 49 (M): CA 60.304 60.304 59.855 0.449 RESID 49 (M): CB 33.071 33.071 32.563 0.508 RESID 49 (M): H 8.583 8.583 8.120 0.463 RESID 50 (V): N 122.370 122.370 115.681 6.689 RESID 50 (V): HA 3.497 3.497 3.734 -0.237 RESID 50 (V): C 173.639 173.639 177.399 -3.760 RESID 50 (V): CA 67.182 67.182 65.376 1.806 RESID 50 (V): CB 31.551 31.551 31.425 0.126 RESID 50 (V): H 8.246 8.246 7.763 0.483 RESID 51 (Y): N 121.444 121.444 122.132 -0.688 RESID 51 (Y): HA 4.110 4.110 3.979 0.131 RESID 51 (Y): C 174.688 174.688 177.083 -2.395 RESID 51 (Y): CA 61.795 61.795 62.071 -0.276 RESID 51 (Y): CB 38.036 38.036 38.586 -0.550 RESID 51 (Y): H 7.774 7.774 7.339 0.435 RESID 52 (I): N 118.347 118.347 119.100 -0.753 RESID 52 (I): HA 3.283 3.283 3.613 -0.330 RESID 52 (I): C 175.421 175.421 178.326 -2.905 RESID 52 (I): CA 65.477 65.477 64.874 0.603 RESID 52 (I): CB 38.703 38.703 37.761 0.942 RESID 52 (I): H 8.388 8.388 8.471 -0.083 RESID 53 (R): N 121.323 121.323 120.075 1.248 RESID 53 (R): HA 3.920 3.920 3.818 0.102 RESID 53 (R): C 176.463 176.463 177.462 -0.999 RESID 53 (R): CA 59.458 59.458 60.063 -0.605 RESID 53 (R): CB 30.296 30.296 29.928 0.368 RESID 53 (R): H 7.831 7.831 8.132 -0.301 RESID 54 (D): N 119.945 119.945 117.543 2.402 RESID 54 (D): HA 4.319 4.319 4.531 -0.212 RESID 54 (D): C 175.314 175.314 177.866 -2.552 RESID 54 (D): CA 57.126 57.126 56.217 0.909 RESID 54 (D): CB 40.074 40.074 41.247 -1.173 RESID 54 (D): H 8.760 8.760 7.659 1.101 RESID 55 (E): N 117.530 117.530 119.224 -1.694 RESID 55 (E): HA 4.239 4.239 3.944 0.295 RESID 55 (E): C 175.224 175.224 177.802 -2.578 RESID 55 (E): CA 56.852 56.852 57.696 -0.844 RESID 55 (E): CB 29.329 29.329 29.480 -0.151 RESID 55 (E): H 8.701 8.701 8.153 0.548 RESID 56 (M): N 113.874 113.874 115.098 -1.224 RESID 56 (M): HA 4.566 4.566 4.336 0.230 RESID 56 (M): C 173.968 173.968 176.672 -2.704 RESID 56 (M): CA 55.539 55.539 56.244 -0.705 RESID 56 (M): CB 34.094 34.094 33.752 0.342 RESID 56 (M): H 7.464 7.464 7.495 -0.031 RESID 57 (G): N 107.900 107.900 106.706 1.194 RESID 57 (G): C 171.496 171.496 173.630 -2.134 RESID 57 (G): CA 46.561 46.561 45.092 1.470 RESID 57 (G): H 7.291 7.291 7.724 -0.433 RESID 58 (V): N 117.126 117.126 117.839 -0.713 RESID 58 (V): HA 4.283 4.283 4.340 -0.057 RESID 58 (V): C 171.116 171.116 173.967 -2.851 RESID 58 (V): CA 60.487 60.487 60.020 0.467 RESID 58 (V): CB 34.837 34.837 34.316 0.521 RESID 58 (V): H 6.970 6.970 7.643 -0.673 RESID 59 (S): N 122.188 122.188 124.460 -2.272 RESID 59 (S): HA 4.432 4.432 4.469 -0.037 RESID 59 (S): C 170.766 170.766 174.736 -3.970 RESID 59 (S): CA 56.563 56.563 57.668 -1.105 RESID 59 (S): CB 63.106 63.106 63.444 -0.338 RESID 59 (S): H 8.609 8.609 8.276 0.333 RESID 60 (I): N 128.230 128.230 128.466 -0.236 RESID 60 (I): HA 4.033 4.033 4.239 -0.206 RESID 60 (I): CA 58.127 58.127 59.003 -0.876 RESID 60 (I): CB 38.217 38.217 37.762 0.455 RESID 60 (I): H 8.257 8.257 8.307 -0.050 RESID 61 (P): HA 4.501 4.501 4.646 -0.145 RESID 61 (P): CA 62.352 62.352 62.422 -0.070 RESID 61 (P): CB 32.469 32.469 32.753 -0.284 RESID 62 (S): HA 4.058 4.058 4.241 -0.183 RESID 62 (S): C 173.269 173.269 176.123 -2.854 RESID 62 (S): CA 61.511 61.511 60.795 0.716 RESID 62 (S): CB 62.646 62.646 62.538 0.108 RESID 63 (T): N 110.178 110.178 116.664 -6.486 RESID 63 (T): HA 4.066 4.066 4.199 -0.133 RESID 63 (T): C 172.917 172.917 174.868 -1.951 RESID 63 (T): CA 63.007 63.007 64.271 -1.264 RESID 63 (T): CB 69.323 69.323 68.665 0.658 RESID 63 (T): H 7.307 7.307 8.213 -0.906 RESID 64 (H): N 121.862 121.862 117.218 4.644 RESID 64 (H): HA 4.495 4.495 4.785 -0.290 RESID 64 (H): C 171.495 171.495 175.389 -3.894 RESID 64 (H): CA 56.203 56.203 56.718 -0.515 RESID 64 (H): CB 29.814 29.814 30.458 -0.644 RESID 64 (H): H 8.132 8.132 7.662 0.470 RESID 65 (I): N 118.536 118.536 121.767 -3.231 RESID 65 (I): HA 4.165 4.165 4.189 -0.024 RESID 65 (I): C 172.049 172.049 175.407 -3.358 RESID 65 (I): CA 60.576 60.576 60.385 0.191 RESID 65 (I): CB 35.561 35.561 35.530 0.031 RESID 65 (I): H 7.223 7.223 7.277 -0.054 RESID 66 (T): N 114.529 114.529 121.719 -7.190 RESID 66 (T): HA 4.635 4.635 4.548 0.087 RESID 66 (T): C 172.176 172.176 175.635 -3.459 RESID 66 (T): CA 59.827 59.827 60.660 -0.833 RESID 66 (T): CB 70.679 70.679 72.313 -1.634 RESID 66 (T): H 7.943 7.943 8.018 -0.075 RESID 67 (G): N 109.454 109.454 110.831 -1.377 RESID 67 (G): C 172.080 172.080 175.650 -3.570 RESID 67 (G): CA 47.245 47.245 46.536 0.709 RESID 67 (G): H 8.736 8.736 8.894 -0.158 RESID 68 (K): N 118.551 118.551 121.635 -3.084 RESID 68 (K): HA 3.851 3.851 3.910 -0.059 RESID 68 (K): C 174.455 174.455 179.005 -4.550 RESID 68 (K): CA 58.697 58.697 59.011 -0.314 RESID 68 (K): CB 32.350 32.350 32.129 0.221 RESID 68 (K): H 7.968 7.968 7.462 0.506 RESID 69 (Y): N 115.203 115.203 117.762 -2.559 RESID 69 (Y): HA 4.213 4.213 4.434 -0.221 RESID 69 (Y): C 171.772 171.772 176.600 -4.828 RESID 69 (Y): CA 59.212 59.212 59.674 -0.462 RESID 69 (Y): CB 38.555 38.555 39.167 -0.612 RESID 69 (Y): H 6.826 6.826 7.708 -0.882 RESID 70 (F): N 112.140 112.140 114.685 -2.545 RESID 70 (F): HA 4.629 4.629 4.712 -0.083 RESID 70 (F): C 171.998 171.998 176.401 -4.403 RESID 70 (F): CA 57.245 57.245 58.347 -1.102 RESID 70 (F): CB 40.329 40.329 39.202 1.127 RESID 70 (F): H 7.327 7.327 8.210 -0.883 RESID 71 (K): N 113.603 113.603 120.346 -6.743 RESID 71 (K): HA 3.875 3.875 4.140 -0.265 RESID 71 (K): C 172.963 172.963 175.877 -2.914 RESID 71 (K): CA 59.667 59.667 58.633 1.034 RESID 71 (K): CB 33.074 33.074 32.643 0.431 RESID 71 (K): H 6.925 6.925 7.926 -1.001 RESID 72 (D): N 110.434 110.434 115.127 -4.693 RESID 72 (D): HA 4.441 4.441 4.887 -0.446 RESID 72 (D): C 172.750 172.750 176.167 -3.417 RESID 72 (D): CA 52.378 52.378 52.710 -0.332 RESID 72 (D): CB 42.426 42.426 43.678 -1.252 RESID 72 (D): H 7.363 7.363 7.474 -0.111 RESID 73 (L): N 120.273 120.273 118.976 1.297 RESID 73 (L): HA 3.920 3.920 3.933 -0.013 RESID 73 (L): C 176.648 176.648 178.372 -1.724 RESID 73 (L): CA 58.120 58.120 57.425 0.695 RESID 73 (L): CB 42.574 42.574 42.028 0.546 RESID 73 (L): H 9.983 9.983 8.182 1.801 RESID 74 (N): N 119.506 119.506 117.956 1.550 RESID 74 (N): HA 4.405 4.405 4.452 -0.047 RESID 74 (N): C 174.659 174.659 177.176 -2.517 RESID 74 (N): CA 56.287 56.287 56.539 -0.253 RESID 74 (N): CB 37.579 37.579 38.365 -0.786 RESID 74 (N): H 7.893 7.893 7.947 -0.054 RESID 75 (A): N 125.068 125.068 122.800 2.268 RESID 75 (A): HA 4.097 4.097 4.239 -0.142 RESID 75 (A): C 177.809 177.809 179.582 -1.773 RESID 75 (A): CA 55.365 55.365 54.593 0.772 RESID 75 (A): CB 18.572 18.572 18.409 0.163 RESID 75 (A): H 8.951 8.951 7.581 1.370 RESID 76 (I): N 119.561 119.561 118.758 0.803 RESID 76 (I): HA 3.615 3.615 3.258 0.357 RESID 76 (I): C 175.344 175.344 177.586 -2.242 RESID 76 (I): CA 65.272 65.272 64.907 0.365 RESID 76 (I): CB 39.056 39.056 37.719 1.337 RESID 76 (I): H 8.386 8.386 7.495 0.891 RESID 77 (S): N 114.090 114.090 115.782 -1.692 RESID 77 (S): HA 3.878 3.878 4.141 -0.263 RESID 77 (S): C 173.592 173.592 176.555 -2.963 RESID 77 (S): CA 62.733 62.733 61.864 0.869 RESID 77 (S): CB 62.864 62.864 63.307 -0.443 RESID 77 (S): H 8.250 8.250 8.392 -0.142 RESID 78 (R): N 121.670 121.670 120.244 1.426 RESID 78 (R): HA 4.129 4.129 4.129 -0.000 RESID 78 (R): C 176.111 176.111 178.473 -2.362 RESID 78 (R): CA 59.328 59.328 58.967 0.361 RESID 78 (R): CB 29.814 29.814 29.493 0.321 RESID 78 (R): H 8.086 8.086 7.774 0.312 RESID 79 (T): N 118.928 118.928 114.944 3.984 RESID 79 (T): HA 4.525 4.525 4.020 0.505 RESID 79 (T): C 173.364 173.364 176.051 -2.687 RESID 79 (T): CA 68.289 68.289 65.147 3.142 RESID 79 (T): CB 67.268 67.268 68.239 -0.971 RESID 79 (T): H 8.351 8.351 7.319 1.032 RESID 80 (V): N 120.643 120.643 121.770 -1.127 RESID 80 (V): HA 3.339 3.339 3.510 -0.171 RESID 80 (V): C 174.438 174.438 177.885 -3.447 RESID 80 (V): CA 67.603 67.603 66.635 0.968 RESID 80 (V): CB 31.532 31.532 31.637 -0.105 RESID 80 (V): H 8.242 8.242 7.568 0.674 RESID 81 (E): N 118.067 118.067 118.161 -0.094 RESID 81 (E): HA 3.943 3.943 4.007 -0.064 RESID 81 (E): C 176.961 176.961 178.999 -2.038 RESID 81 (E): CA 59.974 59.974 58.913 1.061 RESID 81 (E): CB 29.817 29.817 28.692 1.125 RESID 81 (E): H 8.296 8.296 7.872 0.424 RESID 82 (Q): N 119.947 119.947 120.339 -0.392 RESID 82 (Q): HA 4.110 4.110 4.150 -0.040 RESID 82 (Q): C 176.023 176.023 178.231 -2.208 RESID 82 (Q): CA 58.991 58.991 58.018 0.973 RESID 82 (Q): CB 28.136 28.136 28.300 -0.164 RESID 82 (Q): H 8.444 8.444 7.462 0.982 RESID 83 (L): N 119.916 119.916 120.109 -0.193 RESID 83 (L): HA 4.075 4.075 4.141 -0.066 RESID 83 (L): C 177.753 177.753 179.423 -1.670 RESID 83 (L): CA 57.453 57.453 57.062 0.391 RESID 83 (L): CB 41.673 41.673 41.328 0.346 RESID 83 (L): H 8.149 8.149 8.478 -0.329 RESID 84 (K): N 121.059 121.059 119.610 1.449 RESID 84 (K): HA 3.951 3.951 3.895 0.056 RESID 84 (K): C 176.055 176.055 178.541 -2.486 RESID 84 (K): CA 59.328 59.328 59.414 -0.086 RESID 84 (K): CB 32.291 32.291 31.858 0.433 RESID 84 (K): H 8.373 8.373 7.936 0.437 RESID 85 (A): N 122.134 122.134 120.987 1.147 RESID 85 (A): HA 4.188 4.188 4.125 0.063 RESID 85 (A): C 177.240 177.240 179.938 -2.698 RESID 85 (A): CA 54.423 54.423 55.003 -0.580 RESID 85 (A): CB 18.193 18.193 18.275 -0.082 RESID 85 (A): H 7.854 7.854 7.377 0.477 RESID 86 (E): N 117.813 117.813 117.898 -0.085 RESID 86 (E): HA 4.115 4.115 3.977 0.138 RESID 86 (E): C 175.547 175.547 179.061 -3.514 RESID 86 (E): CA 58.199 58.199 58.852 -0.652 RESID 86 (E): CB 29.841 29.841 29.546 0.295 RESID 86 (E): H 8.059 8.059 7.968 0.091 RESID 87 (S): N 114.771 114.771 114.560 0.211 RESID 87 (S): HA 4.362 4.362 4.281 0.081 RESID 87 (S): C 172.405 172.405 175.734 -3.329 RESID 87 (S): CA 59.806 59.806 60.446 -0.640 RESID 87 (S): CB 63.528 63.528 63.154 0.374 RESID 87 (S): H 7.908 7.908 8.059 -0.151 RESID 88 (A): N 124.277 124.277 123.165 1.112 RESID 88 (A): HA 4.284 4.284 4.176 0.108 RESID 88 (A): C 175.489 175.489 178.869 -3.380 RESID 88 (A): CA 53.087 53.087 54.207 -1.120 RESID 88 (A): CB 18.792 18.792 18.991 -0.199 RESID 88 (A): H 7.812 7.812 7.630 0.182 RESID 89 (L): N 119.411 119.411 118.385 1.026 RESID 89 (L): HA 4.219 4.219 4.251 -0.032 RESID 89 (L): C 175.025 175.025 177.805 -2.780 RESID 89 (L): CA 55.608 55.608 55.203 0.405 RESID 89 (L): CB 42.213 42.213 42.304 -0.091 RESID 89 (L): H 7.769 7.769 7.800 -0.031 N HA C CA CB H RESID 3 (G): -1.460 ----- -3.145 -0.640 ----- -0.108 RESID 4 (E): 0.656 0.191 -3.899 -1.017 0.991 -0.533 RESID 5 (E): 1.203 -0.066 -3.215 -0.658 0.443 0.549 RESID 6 (V): 0.517 0.010 -3.431 -0.517 0.609 -0.061 RESID 7 (K): -0.462 -0.167 -3.643 0.664 0.006 0.235 RESID 8 (E): -0.752 0.117 -2.486 -0.385 0.171 -0.050 RESID 9 (K): -0.943 -0.171 -1.722 1.147 0.101 -0.064 RESID 10 (I): 0.400 0.024 -3.661 -0.097 -0.318 0.124 RESID 11 (R): 1.944 -0.362 -3.226 1.424 1.230 0.533 RESID 12 (R): -3.633 -0.170 -3.749 0.238 -0.160 0.578 RESID 13 (Y): -0.686 -0.106 -2.510 0.925 0.636 0.165 RESID 14 (I): -2.682 -0.161 -2.102 0.190 0.128 0.532 RESID 15 (M): -2.295 -0.036 -3.793 -0.354 0.596 0.565 RESID 16 (E): -1.820 -0.036 -3.897 -0.261 0.800 0.593 RESID 17 (D): -2.183 0.171 -4.436 -0.468 1.967 0.472 RESID 18 (L): -3.852 0.460 -3.151 -1.057 -1.174 -0.088 RESID 19 (I): 5.365 -0.077 -2.328 1.435 -1.270 -0.060 RESID 20 (G): 1.708 ----- ----- -0.562 ----- 0.290 RESID 21 (P): ----- -0.213 -2.697 1.027 0.042 ----- RESID 22 (S): -2.693 -0.062 -2.141 0.637 1.603 0.017 RESID 23 (A): -1.253 -0.335 -1.361 1.000 -0.356 0.341 RESID 24 (K): -0.076 0.125 -3.955 0.504 0.164 0.323 RESID 25 (E): 0.952 0.072 -3.059 -1.119 0.187 -0.159 RESID 26 (D): 3.341 -0.099 -3.179 0.883 -0.493 0.144 RESID 27 (E): 0.655 -0.115 -3.791 -1.279 0.220 -0.084 RESID 28 (L): 2.086 0.195 -3.111 0.769 1.519 0.340 RESID 29 (D): 3.452 0.065 -2.668 0.069 -1.375 0.922 RESID 30 (D): 0.702 -0.081 -4.084 0.847 -0.675 -0.130 RESID 31 (Q): -6.149 0.014 -1.255 0.122 -0.011 0.250 RESID 32 (T): 3.093 -0.341 ----- 1.223 1.034 0.394 RESID 33 (P): ----- 0.122 -5.062 -1.328 -1.685 ----- RESID 34 (L): 2.194 0.054 -1.827 -0.463 0.944 -0.115 RESID 35 (L): 0.714 0.460 -1.108 -0.458 -0.385 0.215 RESID 36 (E): 1.649 -0.053 -2.123 0.215 0.291 -0.060 RESID 37 (W): -3.386 0.387 -3.412 -3.016 -0.575 -0.168 RESID 38 (G): -0.008 ----- -3.976 0.481 ----- -0.024 RESID 39 (I): 5.440 -0.307 -1.100 1.252 0.472 0.185 RESID 40 (L): -5.619 0.170 -2.802 -1.545 -0.317 -0.029 RESID 41 (N): -1.493 -0.130 -2.904 -0.877 0.193 -0.167 RESID 42 (S): -1.525 -0.064 -4.647 -0.503 3.085 0.550 RESID 43 (M): -1.505 0.196 ----- 0.104 0.083 0.455 RESID 44 (N): 0.646 0.003 -1.711 -0.582 -0.002 0.176 RESID 45 (I): -0.415 -0.045 -2.524 1.202 -0.060 0.388 RESID 46 (V): 5.587 -0.045 -2.277 0.606 0.024 -0.221 RESID 47 (K): -1.012 -0.229 ----- 0.806 -0.130 -0.393 RESID 48 (L): -1.027 0.179 -3.615 -0.292 -0.186 0.342 RESID 49 (M): 0.325 -0.119 -2.292 0.449 0.508 0.463 RESID 50 (V): 6.689 -0.237 -3.760 1.806 0.126 0.483 RESID 51 (Y): -0.688 0.131 -2.395 -0.276 -0.550 0.435 RESID 52 (I): -0.753 -0.330 -2.905 0.603 0.942 -0.083 RESID 53 (R): 1.248 0.102 -0.999 -0.605 0.368 -0.301 RESID 54 (D): 2.402 -0.212 -2.552 0.909 -1.173 1.101 RESID 55 (E): -1.694 0.295 -2.578 -0.844 -0.151 0.548 RESID 56 (M): -1.224 0.230 -2.704 -0.705 0.342 -0.031 RESID 57 (G): 1.194 ----- -2.134 1.470 ----- -0.433 RESID 58 (V): -0.713 -0.057 -2.851 0.467 0.521 -0.673 RESID 59 (S): -2.272 -0.037 -3.970 -1.105 -0.338 0.333 RESID 60 (I): -0.236 -0.206 ----- -0.876 0.455 -0.050 RESID 61 (P): ----- -0.145 ----- -0.070 -0.284 ----- RESID 62 (S): ----- -0.183 -2.854 0.716 0.108 ----- RESID 63 (T): -6.486 -0.133 -1.951 -1.264 0.658 -0.906 RESID 64 (H): 4.644 -0.290 -3.894 -0.515 -0.644 0.470 RESID 65 (I): -3.231 -0.024 -3.358 0.191 0.031 -0.054 RESID 66 (T): -7.190 0.087 -3.459 -0.833 -1.634 -0.075 RESID 67 (G): -1.377 ----- -3.570 0.709 ----- -0.158 RESID 68 (K): -3.084 -0.059 -4.550 -0.314 0.221 0.506 RESID 69 (Y): -2.559 -0.221 -4.828 -0.462 -0.612 -0.882 RESID 70 (F): -2.545 -0.083 -4.403 -1.102 1.127 -0.883 RESID 71 (K): -6.743 -0.265 -2.914 1.034 0.431 -1.001 RESID 72 (D): -4.693 -0.446 -3.417 -0.332 -1.252 -0.111 RESID 73 (L): 1.297 -0.013 -1.724 0.695 0.546 1.801 RESID 74 (N): 1.550 -0.047 -2.517 -0.253 -0.786 -0.054 RESID 75 (A): 2.268 -0.142 -1.773 0.772 0.163 1.370 RESID 76 (I): 0.803 0.357 -2.242 0.365 1.337 0.891 RESID 77 (S): -1.692 -0.263 -2.963 0.869 -0.443 -0.142 RESID 78 (R): 1.426 -0.000 -2.362 0.361 0.321 0.312 RESID 79 (T): 3.984 0.505 -2.687 3.142 -0.971 1.032 RESID 80 (V): -1.127 -0.171 -3.447 0.968 -0.105 0.674 RESID 81 (E): -0.094 -0.064 -2.038 1.061 1.125 0.424 RESID 82 (Q): -0.392 -0.040 -2.208 0.973 -0.164 0.982 RESID 83 (L): -0.193 -0.066 -1.670 0.391 0.346 -0.329 RESID 84 (K): 1.449 0.056 -2.486 -0.086 0.433 0.437 RESID 85 (A): 1.147 0.063 -2.698 -0.580 -0.082 0.477 RESID 86 (E): -0.085 0.138 -3.514 -0.652 0.295 0.091 RESID 87 (S): 0.211 0.081 -3.329 -0.640 0.374 -0.151 RESID 88 (A): 1.112 0.108 -3.380 -1.120 -0.199 0.182 RESID 89 (L): 1.026 -0.032 -2.780 0.405 -0.091 -0.031 DATA CS_STAT_INFO N RMS: 2.728 ppm Count: 83 Average Difference: 0.252 +/- 2.733 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 93 Average Difference: 0.006 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 3.059 ppm Count: 82 Average Difference: 2.925 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 0.921 ppm Count: 88 Average Difference: -0.062 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 83 Average Difference: -0.102 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 83 Average Difference: -0.167 +/- 0.483 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.633 0.071 RESID 2 (D): C 173.822 173.822 177.398 -3.576 RESID 2 (D): CA 54.130 54.130 54.249 -0.119 RESID 2 (D): CB 41.601 41.601 42.230 -0.629 RESID 3 (G): N 109.376 109.376 110.971 -1.595 RESID 3 (G): C 172.786 172.786 175.973 -3.187 RESID 3 (G): CA 46.704 46.704 46.952 -0.248 RESID 3 (G): H 8.712 8.712 8.549 0.163 RESID 4 (E): N 120.623 120.623 120.309 0.314 RESID 4 (E): HA 4.207 4.207 4.068 0.139 RESID 4 (E): C 175.198 175.198 178.743 -3.545 RESID 4 (E): CA 58.159 58.159 59.193 -1.034 RESID 4 (E): CB 29.793 29.793 28.914 0.879 RESID 4 (E): H 8.280 8.280 8.835 -0.555 RESID 5 (E): N 121.684 121.684 119.061 2.623 RESID 5 (E): HA 4.173 4.173 4.133 0.040 RESID 5 (E): C 175.720 175.720 178.950 -3.230 RESID 5 (E): CA 58.648 58.648 59.170 -0.522 RESID 5 (E): CB 29.819 29.819 29.239 0.580 RESID 5 (E): H 8.254 8.254 8.353 -0.099 RESID 6 (V): N 120.195 120.195 119.431 0.764 RESID 6 (V): HA 3.594 3.594 3.720 -0.126 RESID 6 (V): C 174.638 174.638 178.689 -4.051 RESID 6 (V): CA 66.621 66.621 66.498 0.123 RESID 6 (V): CB 32.041 32.041 31.398 0.644 RESID 6 (V): H 8.137 8.137 7.719 0.418 RESID 7 (K): N 118.688 118.688 119.460 -0.772 RESID 7 (K): HA 3.776 3.776 3.983 -0.207 RESID 7 (K): C 175.192 175.192 178.739 -3.547 RESID 7 (K): CA 60.903 60.903 60.130 0.773 RESID 7 (K): CB 32.251 32.251 32.094 0.157 RESID 7 (K): H 8.099 8.099 7.776 0.323 RESID 8 (E): N 117.138 117.138 119.216 -2.078 RESID 8 (E): HA 4.188 4.188 3.924 0.264 RESID 8 (E): C 176.405 176.405 178.829 -2.424 RESID 8 (E): CA 58.635 58.635 59.387 -0.752 RESID 8 (E): CB 29.149 29.149 29.521 -0.372 RESID 8 (E): H 7.875 7.875 8.040 -0.165 RESID 9 (K): N 119.639 119.639 119.545 0.094 RESID 9 (K): HA 4.072 4.072 4.138 -0.066 RESID 9 (K): C 177.376 177.376 179.188 -1.812 RESID 9 (K): CA 59.994 59.994 59.868 0.126 RESID 9 (K): CB 32.471 32.471 32.623 -0.152 RESID 9 (K): H 8.102 8.102 8.058 0.044 RESID 10 (I): N 119.456 119.456 118.784 0.672 RESID 10 (I): HA 3.713 3.713 3.603 0.110 RESID 10 (I): C 174.153 174.153 178.068 -3.915 RESID 10 (I): CA 65.549 65.549 64.710 0.839 RESID 10 (I): CB 37.522 37.522 37.988 -0.466 RESID 10 (I): H 8.210 8.210 7.609 0.601 RESID 11 (R): N 121.172 121.172 119.477 1.695 RESID 11 (R): HA 3.608 3.608 4.056 -0.449 RESID 11 (R): C 174.925 174.925 178.340 -3.415 RESID 11 (R): CA 60.617 60.617 58.588 2.029 RESID 11 (R): CB 30.480 30.480 29.341 1.139 RESID 11 (R): H 8.851 8.851 8.312 0.539 RESID 12 (R): N 116.578 116.578 120.842 -4.264 RESID 12 (R): HA 3.935 3.935 4.059 -0.124 RESID 12 (R): C 174.817 174.817 178.421 -3.604 RESID 12 (R): CA 59.162 59.162 59.013 0.149 RESID 12 (R): CB 29.476 29.476 29.470 0.006 RESID 12 (R): H 8.126 8.126 7.992 0.134 RESID 13 (Y): N 119.994 119.994 120.113 -0.119 RESID 13 (Y): HA 4.047 4.047 4.190 -0.143 RESID 13 (Y): C 175.273 175.273 177.835 -2.562 RESID 13 (Y): CA 61.856 61.856 60.594 1.262 RESID 13 (Y): CB 38.459 38.459 37.784 0.675 RESID 13 (Y): H 7.758 7.758 7.595 0.163 RESID 14 (I): N 117.754 117.754 119.613 -1.859 RESID 14 (I): HA 3.239 3.239 3.434 -0.195 RESID 14 (I): C 175.425 175.425 177.069 -1.644 RESID 14 (I): CA 65.826 65.826 65.200 0.626 RESID 14 (I): CB 37.782 37.782 37.742 0.040 RESID 14 (I): H 8.464 8.464 7.712 0.752 RESID 15 (M): N 116.173 116.173 117.200 -1.027 RESID 15 (M): HA 3.939 3.939 4.171 -0.232 RESID 15 (M): C 174.676 174.676 177.855 -3.179 RESID 15 (M): CA 59.276 59.276 58.861 0.415 RESID 15 (M): CB 32.885 32.885 32.345 0.540 RESID 15 (M): H 8.265 8.265 7.531 0.734 RESID 16 (E): N 116.398 116.398 118.713 -2.315 RESID 16 (E): HA 3.980 3.980 4.126 -0.146 RESID 16 (E): C 175.158 175.158 178.355 -3.197 RESID 16 (E): CA 58.767 58.767 58.719 0.048 RESID 16 (E): CB 30.078 30.078 29.713 0.365 RESID 16 (E): H 8.619 8.619 7.561 1.058 RESID 17 (D): N 116.973 116.973 118.258 -1.285 RESID 17 (D): HA 4.591 4.591 4.476 0.115 RESID 17 (D): C 174.240 174.240 178.083 -3.843 RESID 17 (D): CA 55.438 55.438 55.702 -0.264 RESID 17 (D): CB 42.657 42.657 41.121 1.536 RESID 17 (D): H 8.119 8.119 7.772 0.347 RESID 18 (L): N 115.667 115.667 119.788 -4.121 RESID 18 (L): HA 4.488 4.488 4.011 0.477 RESID 18 (L): C 175.062 175.062 177.664 -2.602 RESID 18 (L): CA 56.075 56.075 57.150 -1.075 RESID 18 (L): CB 41.096 41.096 42.407 -1.311 RESID 18 (L): H 7.162 7.162 7.233 -0.071 RESID 19 (I): N 120.763 120.763 115.716 5.047 RESID 19 (I): HA 3.979 3.979 4.203 -0.224 RESID 19 (I): C 174.557 174.557 175.697 -1.140 RESID 19 (I): CA 63.809 63.809 60.763 3.046 RESID 19 (I): CB 38.044 38.044 40.484 -2.440 RESID 19 (I): H 8.017 8.017 7.895 0.122 RESID 20 (G): N 108.619 108.619 109.489 -0.870 RESID 20 (G): CA 44.560 44.560 45.070 -0.510 RESID 20 (G): H 8.126 8.126 8.447 -0.321 RESID 21 (P): HA 4.385 4.385 4.429 -0.044 RESID 21 (P): C 174.855 174.855 177.137 -2.282 RESID 21 (P): CA 64.406 64.406 64.193 0.213 RESID 21 (P): CB 32.027 32.027 31.903 0.124 RESID 22 (S): N 114.165 114.165 115.052 -0.887 RESID 22 (S): HA 4.394 4.394 4.445 -0.051 RESID 22 (S): C 171.708 171.708 173.416 -1.708 RESID 22 (S): CA 58.871 58.871 57.971 0.900 RESID 22 (S): CB 63.473 63.473 62.909 0.564 RESID 22 (S): H 8.279 8.279 7.971 0.308 RESID 23 (A): N 125.151 125.151 124.200 0.951 RESID 23 (A): HA 4.250 4.250 4.538 -0.288 RESID 23 (A): C 174.903 174.903 175.560 -0.657 RESID 23 (A): CA 52.851 52.851 51.417 1.433 RESID 23 (A): CB 19.376 19.376 19.789 -0.413 RESID 23 (A): H 8.040 8.040 7.379 0.661 RESID 24 (K): N 120.823 120.823 122.068 -1.245 RESID 24 (K): HA 4.346 4.346 4.298 0.048 RESID 24 (K): C 174.522 174.522 178.105 -3.583 RESID 24 (K): CA 55.938 55.938 56.102 -0.164 RESID 24 (K): CB 33.187 33.187 33.822 -0.634 RESID 24 (K): H 8.306 8.306 8.207 0.099 RESID 25 (E): N 121.186 121.186 121.648 -0.462 RESID 25 (E): HA 4.114 4.114 4.078 0.036 RESID 25 (E): C 173.808 173.808 176.997 -3.189 RESID 25 (E): CA 58.023 58.023 59.860 -1.837 RESID 25 (E): CB 29.769 29.769 29.554 0.215 RESID 25 (E): H 8.569 8.569 8.996 -0.427 RESID 26 (D): N 117.111 117.111 115.509 1.602 RESID 26 (D): HA 4.569 4.569 4.758 -0.189 RESID 26 (D): C 173.265 173.265 176.133 -2.868 RESID 26 (D): CA 54.061 54.061 54.418 -0.357 RESID 26 (D): CB 40.742 40.742 40.529 0.213 RESID 26 (D): H 8.139 8.139 8.469 -0.330 RESID 27 (E): N 118.932 118.932 119.428 -0.496 RESID 27 (E): HA 4.239 4.239 4.402 -0.163 RESID 27 (E): C 172.838 172.838 176.120 -3.282 RESID 27 (E): CA 56.645 56.645 58.152 -1.507 RESID 27 (E): CB 30.703 30.703 30.885 -0.182 RESID 27 (E): H 7.859 7.859 7.966 -0.107 RESID 28 (L): N 121.726 121.726 120.237 1.489 RESID 28 (L): HA 4.570 4.570 4.400 0.170 RESID 28 (L): C 172.438 172.438 175.432 -2.994 RESID 28 (L): CA 54.503 54.503 53.743 0.760 RESID 28 (L): CB 43.342 43.342 41.768 1.574 RESID 28 (L): H 7.671 7.671 7.492 0.179 RESID 29 (D): N 126.685 126.685 124.909 1.776 RESID 29 (D): HA 4.822 4.822 4.820 0.002 RESID 29 (D): C 173.732 173.732 176.168 -2.436 RESID 29 (D): CA 52.855 52.855 53.062 -0.207 RESID 29 (D): CB 43.124 43.124 43.433 -0.309 RESID 29 (D): H 8.950 8.950 8.228 0.722 RESID 30 (D): N 120.317 120.317 118.000 2.317 RESID 30 (D): HA 4.247 4.247 4.419 -0.172 RESID 30 (D): C 172.143 172.143 175.862 -3.719 RESID 30 (D): CA 57.352 57.352 56.572 0.780 RESID 30 (D): CB 40.160 40.160 40.848 -0.688 RESID 30 (D): H 8.500 8.500 8.585 -0.085 RESID 31 (Q): N 111.109 111.109 117.256 -6.147 RESID 31 (Q): HA 4.590 4.590 4.930 -0.340 RESID 31 (Q): C 174.343 174.343 174.969 -0.626 RESID 31 (Q): CA 54.437 54.437 54.900 -0.463 RESID 31 (Q): CB 30.038 30.038 29.079 0.959 RESID 31 (Q): H 8.234 8.234 7.963 0.271 RESID 32 (T): N 123.333 123.333 118.071 5.262 RESID 32 (T): HA 3.856 3.856 4.353 -0.497 RESID 32 (T): CA 62.805 62.805 61.080 1.725 RESID 32 (T): CB 69.907 69.907 69.140 0.767 RESID 32 (T): H 7.663 7.663 7.359 0.304 RESID 33 (P): HA 4.823 4.823 4.727 0.096 RESID 33 (P): C 172.190 172.190 176.951 -4.761 RESID 33 (P): CA 61.670 61.670 62.532 -0.862 RESID 33 (P): CB 29.880 29.880 31.495 -1.615 RESID 34 (L): N 126.562 126.562 125.250 1.312 RESID 34 (L): HA 3.820 3.820 3.792 0.028 RESID 34 (L): C 176.590 176.590 178.601 -2.011 RESID 34 (L): CA 57.808 57.808 58.521 -0.713 RESID 34 (L): CB 42.569 42.569 41.378 1.191 RESID 34 (L): H 7.988 7.988 7.848 0.140 RESID 35 (L): N 117.687 117.687 118.812 -1.125 RESID 35 (L): HA 4.539 4.539 4.049 0.490 RESID 35 (L): C 178.411 178.411 178.780 -0.369 RESID 35 (L): CA 56.531 56.531 57.792 -1.261 RESID 35 (L): CB 41.338 41.338 41.786 -0.448 RESID 35 (L): H 8.184 8.184 7.623 0.561 RESID 36 (E): N 121.488 121.488 119.608 1.880 RESID 36 (E): HA 4.118 4.118 4.135 -0.017 RESID 36 (E): C 175.984 175.984 178.786 -2.802 RESID 36 (E): CA 59.264 59.264 58.953 0.311 RESID 36 (E): CB 29.608 29.608 29.341 0.267 RESID 36 (E): H 7.857 7.857 8.402 -0.545 RESID 37 (W): N 115.319 115.319 117.951 -2.632 RESID 37 (W): HA 4.950 4.950 4.527 0.423 RESID 37 (W): C 174.270 174.270 177.613 -3.343 RESID 37 (W): CA 56.075 56.075 57.362 -1.287 RESID 37 (W): CB 29.050 29.050 29.576 -0.527 RESID 37 (W): H 8.180 8.180 7.871 0.309 RESID 38 (G): N 106.793 106.793 106.765 0.028 RESID 38 (G): C 171.784 171.784 175.293 -3.509 RESID 38 (G): CA 46.275 46.275 45.857 0.418 RESID 38 (G): H 7.704 7.704 7.682 0.022 RESID 39 (I): N 120.597 120.597 114.217 6.380 RESID 39 (I): HA 3.753 3.753 4.125 -0.372 RESID 39 (I): C 174.148 174.148 175.775 -1.627 RESID 39 (I): CA 63.934 63.934 62.585 1.349 RESID 39 (I): CB 38.673 38.673 38.146 0.527 RESID 39 (I): H 7.697 7.697 7.500 0.197 RESID 40 (L): N 115.102 115.102 121.633 -6.531 RESID 40 (L): HA 4.934 4.934 4.463 0.471 RESID 40 (L): C 172.286 172.286 175.872 -3.586 RESID 40 (L): CA 52.249 52.249 53.711 -1.462 RESID 40 (L): CB 43.454 43.454 40.323 3.131 RESID 40 (L): H 7.307 7.307 7.846 -0.539 RESID 41 (N): N 117.306 117.306 119.458 -2.152 RESID 41 (N): HA 4.589 4.589 4.732 -0.143 RESID 41 (N): C 171.807 171.807 175.668 -3.861 RESID 41 (N): CA 52.017 52.017 53.062 -1.045 RESID 41 (N): CB 39.872 39.872 39.887 -0.015 RESID 41 (N): H 8.466 8.466 7.713 0.753 RESID 42 (S): N 113.236 113.236 116.344 -3.108 RESID 42 (S): HA 4.116 4.116 4.207 -0.091 RESID 42 (S): C 171.631 171.631 176.679 -5.048 RESID 42 (S): CA 60.951 60.951 61.779 -0.828 RESID 42 (S): CB 65.868 65.868 62.936 2.932 RESID 42 (S): H 9.138 9.138 8.639 0.499 RESID 43 (M): N 118.797 118.797 119.951 -1.154 RESID 43 (M): HA 4.467 4.467 4.298 0.169 RESID 43 (M): CA 57.429 57.429 57.592 -0.163 RESID 43 (M): CB 32.494 32.494 32.036 0.458 RESID 43 (M): H 8.292 8.292 8.350 -0.058 RESID 44 (N): N 117.701 117.701 117.340 0.361 RESID 44 (N): HA 4.686 4.686 4.608 0.078 RESID 44 (N): C 175.889 175.889 177.406 -1.517 RESID 44 (N): CA 53.826 53.826 55.407 -1.581 RESID 44 (N): CB 38.484 38.484 38.669 -0.185 RESID 44 (N): H 8.299 8.299 7.839 0.460 RESID 45 (I): N 122.124 122.124 121.332 0.792 RESID 45 (I): HA 3.783 3.783 3.983 -0.200 RESID 45 (I): C 174.370 174.370 177.293 -2.923 RESID 45 (I): CA 64.892 64.892 63.859 1.033 RESID 45 (I): CB 37.778 37.778 38.179 -0.402 RESID 45 (I): H 8.417 8.417 8.073 0.344 RESID 46 (V): N 120.176 120.176 116.396 3.780 RESID 46 (V): HA 3.714 3.714 3.867 -0.153 RESID 46 (V): C 175.129 175.129 177.420 -2.291 RESID 46 (V): CA 66.227 66.227 65.693 0.534 RESID 46 (V): CB 31.294 31.294 30.520 0.774 RESID 46 (V): H 7.394 7.394 7.554 -0.160 RESID 47 (K): N 118.640 118.640 119.668 -1.028 RESID 47 (K): HA 4.005 4.005 4.218 -0.213 RESID 47 (K): CA 60.033 60.033 59.322 0.711 RESID 47 (K): CB 32.093 32.093 31.976 0.117 RESID 47 (K): H 7.221 7.221 7.343 -0.121 RESID 48 (L): N 119.812 119.812 120.018 -0.206 RESID 48 (L): HA 4.261 4.261 4.152 0.109 RESID 48 (L): C 175.105 175.105 178.717 -3.612 RESID 48 (L): CA 57.717 57.717 58.128 -0.411 RESID 48 (L): CB 41.683 41.683 41.838 -0.155 RESID 48 (L): H 7.812 7.812 7.373 0.439 RESID 49 (M): N 118.031 118.031 117.629 0.402 RESID 49 (M): HA 3.919 3.919 4.118 -0.199 RESID 49 (M): C 176.673 176.673 178.804 -2.131 RESID 49 (M): CA 60.304 60.304 59.616 0.688 RESID 49 (M): CB 33.071 33.071 32.442 0.629 RESID 49 (M): H 8.583 8.583 7.715 0.868 RESID 50 (V): N 122.370 122.370 116.318 6.052 RESID 50 (V): HA 3.497 3.497 3.823 -0.326 RESID 50 (V): C 173.639 173.639 177.258 -3.619 RESID 50 (V): CA 67.182 67.182 65.445 1.737 RESID 50 (V): CB 31.551 31.551 30.796 0.755 RESID 50 (V): H 8.246 8.246 7.846 0.400 RESID 51 (Y): N 121.444 121.444 122.130 -0.686 RESID 51 (Y): HA 4.110 4.110 4.038 0.072 RESID 51 (Y): C 174.688 174.688 177.120 -2.432 RESID 51 (Y): CA 61.795 61.795 62.264 -0.470 RESID 51 (Y): CB 38.036 38.036 38.682 -0.646 RESID 51 (Y): H 7.774 7.774 7.299 0.475 RESID 52 (I): N 118.347 118.347 118.352 -0.005 RESID 52 (I): HA 3.283 3.283 3.642 -0.359 RESID 52 (I): C 175.421 175.421 178.152 -2.731 RESID 52 (I): CA 65.477 65.477 64.978 0.499 RESID 52 (I): CB 38.703 38.703 37.862 0.841 RESID 52 (I): H 8.388 8.388 8.481 -0.093 RESID 53 (R): N 121.323 121.323 119.000 2.323 RESID 53 (R): HA 3.920 3.920 4.081 -0.161 RESID 53 (R): C 176.463 176.463 177.734 -1.271 RESID 53 (R): CA 59.458 59.458 59.245 0.213 RESID 53 (R): CB 30.296 30.296 29.579 0.717 RESID 53 (R): H 7.831 7.831 8.209 -0.378 RESID 54 (D): N 119.945 119.945 119.371 0.574 RESID 54 (D): HA 4.319 4.319 4.534 -0.215 RESID 54 (D): C 175.314 175.314 177.597 -2.283 RESID 54 (D): CA 57.126 57.126 56.136 0.990 RESID 54 (D): CB 40.074 40.074 41.131 -1.057 RESID 54 (D): H 8.760 8.760 7.513 1.247 RESID 55 (E): N 117.530 117.530 119.109 -1.579 RESID 55 (E): HA 4.239 4.239 3.993 0.246 RESID 55 (E): C 175.224 175.224 178.144 -2.920 RESID 55 (E): CA 56.852 56.852 58.353 -1.501 RESID 55 (E): CB 29.329 29.329 29.554 -0.225 RESID 55 (E): H 8.701 8.701 8.019 0.682 RESID 56 (M): N 113.874 113.874 115.943 -2.069 RESID 56 (M): HA 4.566 4.566 4.443 0.123 RESID 56 (M): C 173.968 173.968 177.025 -3.057 RESID 56 (M): CA 55.539 55.539 54.278 1.261 RESID 56 (M): CB 34.094 34.094 33.523 0.571 RESID 56 (M): H 7.464 7.464 7.837 -0.373 RESID 57 (G): N 107.900 107.900 106.166 1.734 RESID 57 (G): C 171.496 171.496 174.019 -2.523 RESID 57 (G): CA 46.561 46.561 45.206 1.355 RESID 57 (G): H 7.291 7.291 7.923 -0.632 RESID 58 (V): N 117.126 117.126 121.254 -4.128 RESID 58 (V): HA 4.283 4.283 4.259 0.024 RESID 58 (V): C 171.116 171.116 174.932 -3.816 RESID 58 (V): CA 60.487 60.487 60.776 -0.290 RESID 58 (V): CB 34.837 34.837 33.050 1.787 RESID 58 (V): H 6.970 6.970 7.506 -0.536 RESID 59 (S): N 122.188 122.188 121.861 0.327 RESID 59 (S): HA 4.432 4.432 4.437 -0.005 RESID 59 (S): C 170.766 170.766 174.434 -3.668 RESID 59 (S): CA 56.563 56.563 57.915 -1.352 RESID 59 (S): CB 63.106 63.106 64.076 -0.970 RESID 59 (S): H 8.609 8.609 8.319 0.290 RESID 60 (I): N 128.230 128.230 124.910 3.320 RESID 60 (I): HA 4.033 4.033 4.404 -0.371 RESID 60 (I): CA 58.127 58.127 58.179 -0.052 RESID 60 (I): CB 38.217 38.217 38.166 0.051 RESID 60 (I): H 8.257 8.257 8.247 0.010 RESID 61 (P): HA 4.501 4.501 4.689 -0.188 RESID 61 (P): CA 62.352 62.352 62.425 -0.073 RESID 61 (P): CB 32.469 32.469 32.752 -0.283 RESID 62 (S): HA 4.058 4.058 4.176 -0.118 RESID 62 (S): C 173.269 173.269 176.467 -3.198 RESID 62 (S): CA 61.511 61.511 61.144 0.367 RESID 62 (S): CB 62.646 62.646 62.670 -0.024 RESID 63 (T): N 110.178 110.178 115.622 -5.444 RESID 63 (T): HA 4.066 4.066 4.266 -0.200 RESID 63 (T): C 172.917 172.917 175.257 -2.340 RESID 63 (T): CA 63.007 63.007 63.587 -0.581 RESID 63 (T): CB 69.323 69.323 68.663 0.660 RESID 63 (T): H 7.307 7.307 8.273 -0.966 RESID 64 (H): N 121.862 121.862 119.314 2.548 RESID 64 (H): HA 4.495 4.495 4.754 -0.259 RESID 64 (H): C 171.495 171.495 174.397 -2.902 RESID 64 (H): CA 56.203 56.203 55.846 0.357 RESID 64 (H): CB 29.814 29.814 30.732 -0.918 RESID 64 (H): H 8.132 8.132 7.662 0.470 RESID 65 (I): N 118.536 118.536 121.964 -3.428 RESID 65 (I): HA 4.165 4.165 4.102 0.063 RESID 65 (I): C 172.049 172.049 175.630 -3.581 RESID 65 (I): CA 60.576 60.576 60.031 0.545 RESID 65 (I): CB 35.561 35.561 35.590 -0.029 RESID 65 (I): H 7.223 7.223 7.284 -0.061 RESID 66 (T): N 114.529 114.529 121.706 -7.177 RESID 66 (T): HA 4.635 4.635 4.619 0.016 RESID 66 (T): C 172.176 172.176 174.957 -2.781 RESID 66 (T): CA 59.827 59.827 60.591 -0.764 RESID 66 (T): CB 70.679 70.679 72.171 -1.492 RESID 66 (T): H 7.943 7.943 8.052 -0.109 RESID 67 (G): N 109.454 109.454 110.261 -0.807 RESID 67 (G): C 172.080 172.080 174.538 -2.458 RESID 67 (G): CA 47.245 47.245 45.859 1.386 RESID 67 (G): H 8.736 8.736 8.741 -0.005 RESID 68 (K): N 118.551 118.551 120.790 -2.239 RESID 68 (K): HA 3.851 3.851 4.134 -0.283 RESID 68 (K): C 174.455 174.455 176.897 -2.442 RESID 68 (K): CA 58.697 58.697 57.935 0.762 RESID 68 (K): CB 32.350 32.350 32.822 -0.472 RESID 68 (K): H 7.968 7.968 7.461 0.507 RESID 69 (Y): N 115.203 115.203 116.073 -0.870 RESID 69 (Y): HA 4.213 4.213 4.504 -0.291 RESID 69 (Y): C 171.772 171.772 177.882 -6.110 RESID 69 (Y): CA 59.212 59.212 59.410 -0.198 RESID 69 (Y): CB 38.555 38.555 39.559 -1.004 RESID 69 (Y): H 6.826 6.826 7.448 -0.622 RESID 70 (F): N 112.140 112.140 116.506 -4.366 RESID 70 (F): HA 4.629 4.629 4.617 0.012 RESID 70 (F): C 171.998 171.998 176.469 -4.471 RESID 70 (F): CA 57.245 57.245 59.090 -1.845 RESID 70 (F): CB 40.329 40.329 38.030 2.299 RESID 70 (F): H 7.327 7.327 8.526 -1.199 RESID 71 (K): N 113.603 113.603 118.490 -4.887 RESID 71 (K): HA 3.875 3.875 4.088 -0.213 RESID 71 (K): C 172.963 172.963 176.161 -3.198 RESID 71 (K): CA 59.667 59.667 58.228 1.439 RESID 71 (K): CB 33.074 33.074 32.762 0.312 RESID 71 (K): H 6.925 6.925 7.998 -1.073 RESID 72 (D): N 110.434 110.434 117.037 -6.603 RESID 72 (D): HA 4.441 4.441 4.875 -0.434 RESID 72 (D): C 172.750 172.750 175.423 -2.673 RESID 72 (D): CA 52.378 52.378 52.882 -0.504 RESID 72 (D): CB 42.426 42.426 44.038 -1.612 RESID 72 (D): H 7.363 7.363 7.424 -0.061 RESID 73 (L): N 120.273 120.273 122.286 -2.013 RESID 73 (L): HA 3.920 3.920 4.151 -0.231 RESID 73 (L): C 176.648 176.648 177.751 -1.103 RESID 73 (L): CA 58.120 58.120 56.622 1.498 RESID 73 (L): CB 42.574 42.574 42.391 0.183 RESID 73 (L): H 9.983 9.983 8.774 1.209 RESID 74 (N): N 119.506 119.506 118.217 1.289 RESID 74 (N): HA 4.405 4.405 4.438 -0.033 RESID 74 (N): C 174.659 174.659 176.852 -2.193 RESID 74 (N): CA 56.287 56.287 56.658 -0.371 RESID 74 (N): CB 37.579 37.579 38.124 -0.545 RESID 74 (N): H 7.893 7.893 7.947 -0.054 RESID 75 (A): N 125.068 125.068 122.111 2.957 RESID 75 (A): HA 4.097 4.097 4.232 -0.135 RESID 75 (A): C 177.809 177.809 179.704 -1.895 RESID 75 (A): CA 55.365 55.365 54.302 1.063 RESID 75 (A): CB 18.572 18.572 18.434 0.138 RESID 75 (A): H 8.951 8.951 7.921 1.030 RESID 76 (I): N 119.561 119.561 118.717 0.844 RESID 76 (I): HA 3.615 3.615 3.265 0.350 RESID 76 (I): C 175.344 175.344 177.372 -2.028 RESID 76 (I): CA 65.272 65.272 64.713 0.559 RESID 76 (I): CB 39.056 39.056 37.747 1.309 RESID 76 (I): H 8.386 8.386 8.065 0.321 RESID 77 (S): N 114.090 114.090 115.496 -1.406 RESID 77 (S): HA 3.878 3.878 4.156 -0.278 RESID 77 (S): C 173.592 173.592 176.288 -2.696 RESID 77 (S): CA 62.733 62.733 61.181 1.552 RESID 77 (S): CB 62.864 62.864 62.846 0.018 RESID 77 (S): H 8.250 8.250 7.905 0.345 RESID 78 (R): N 121.670 121.670 118.990 2.680 RESID 78 (R): HA 4.129 4.129 4.115 0.014 RESID 78 (R): C 176.111 176.111 178.478 -2.367 RESID 78 (R): CA 59.328 59.328 59.390 -0.062 RESID 78 (R): CB 29.814 29.814 29.543 0.271 RESID 78 (R): H 8.086 8.086 8.058 0.028 RESID 79 (T): N 118.928 118.928 114.130 4.798 RESID 79 (T): HA 4.525 4.525 4.167 0.358 RESID 79 (T): C 173.364 173.364 175.892 -2.528 RESID 79 (T): CA 68.289 68.289 64.439 3.850 RESID 79 (T): CB 67.268 67.268 68.412 -1.144 RESID 79 (T): H 8.351 8.351 7.391 0.960 RESID 80 (V): N 120.643 120.643 122.549 -1.906 RESID 80 (V): HA 3.339 3.339 3.500 -0.161 RESID 80 (V): C 174.438 174.438 177.704 -3.266 RESID 80 (V): CA 67.603 67.603 67.086 0.517 RESID 80 (V): CB 31.532 31.532 31.630 -0.098 RESID 80 (V): H 8.242 8.242 7.953 0.289 RESID 81 (E): N 118.067 118.067 117.207 0.860 RESID 81 (E): HA 3.943 3.943 4.003 -0.060 RESID 81 (E): C 176.961 176.961 179.008 -2.047 RESID 81 (E): CA 59.974 59.974 58.903 1.071 RESID 81 (E): CB 29.817 29.817 28.925 0.892 RESID 81 (E): H 8.296 8.296 7.881 0.415 RESID 82 (Q): N 119.947 119.947 120.082 -0.135 RESID 82 (Q): HA 4.110 4.110 4.148 -0.038 RESID 82 (Q): C 176.023 176.023 178.342 -2.319 RESID 82 (Q): CA 58.991 58.991 58.119 0.872 RESID 82 (Q): CB 28.136 28.136 28.214 -0.078 RESID 82 (Q): H 8.444 8.444 7.537 0.907 RESID 83 (L): N 119.916 119.916 119.725 0.191 RESID 83 (L): HA 4.075 4.075 4.073 0.002 RESID 83 (L): C 177.753 177.753 179.149 -1.396 RESID 83 (L): CA 57.453 57.453 57.151 0.302 RESID 83 (L): CB 41.673 41.673 41.395 0.278 RESID 83 (L): H 8.149 8.149 8.210 -0.061 RESID 84 (K): N 121.059 121.059 120.050 1.009 RESID 84 (K): HA 3.951 3.951 3.911 0.040 RESID 84 (K): C 176.055 176.055 178.642 -2.587 RESID 84 (K): CA 59.328 59.328 59.609 -0.281 RESID 84 (K): CB 32.291 32.291 32.251 0.041 RESID 84 (K): H 8.373 8.373 7.884 0.489 RESID 85 (A): N 122.134 122.134 120.635 1.499 RESID 85 (A): HA 4.188 4.188 4.160 0.028 RESID 85 (A): C 177.240 177.240 179.637 -2.397 RESID 85 (A): CA 54.423 54.423 54.655 -0.232 RESID 85 (A): CB 18.193 18.193 18.267 -0.074 RESID 85 (A): H 7.854 7.854 7.427 0.427 RESID 86 (E): N 117.813 117.813 117.960 -0.147 RESID 86 (E): HA 4.115 4.115 4.042 0.073 RESID 86 (E): C 175.547 175.547 179.251 -3.704 RESID 86 (E): CA 58.199 58.199 58.675 -0.476 RESID 86 (E): CB 29.841 29.841 29.713 0.128 RESID 86 (E): H 8.059 8.059 7.865 0.194 RESID 87 (S): N 114.771 114.771 115.831 -1.060 RESID 87 (S): HA 4.362 4.362 4.232 0.130 RESID 87 (S): C 172.405 172.405 175.795 -3.390 RESID 87 (S): CA 59.806 59.806 60.882 -1.076 RESID 87 (S): CB 63.528 63.528 62.629 0.899 RESID 87 (S): H 7.908 7.908 8.188 -0.280 RESID 88 (A): N 124.277 124.277 123.734 0.543 RESID 88 (A): HA 4.284 4.284 4.168 0.116 RESID 88 (A): C 175.489 175.489 178.510 -3.021 RESID 88 (A): CA 53.087 53.087 54.473 -1.386 RESID 88 (A): CB 18.792 18.792 18.465 0.327 RESID 88 (A): H 7.812 7.812 7.548 0.264 RESID 89 (L): N 119.411 119.411 119.383 0.028 RESID 89 (L): HA 4.219 4.219 4.174 0.045 RESID 89 (L): C 175.025 175.025 177.853 -2.828 RESID 89 (L): CA 55.608 55.608 56.309 -0.702 RESID 89 (L): CB 42.213 42.213 41.914 0.299 RESID 89 (L): H 7.769 7.769 7.692 0.077 N HA C CA CB H RESID 3 (G): -1.595 ----- -3.187 -0.248 ----- 0.163 RESID 4 (E): 0.314 0.139 -3.545 -1.034 0.879 -0.555 RESID 5 (E): 2.623 0.040 -3.230 -0.522 0.580 -0.099 RESID 6 (V): 0.764 -0.126 -4.051 0.123 0.644 0.418 RESID 7 (K): -0.772 -0.207 -3.547 0.773 0.157 0.323 RESID 8 (E): -2.078 0.264 -2.424 -0.752 -0.372 -0.165 RESID 9 (K): 0.094 -0.066 -1.812 0.126 -0.152 0.044 RESID 10 (I): 0.672 0.110 -3.915 0.839 -0.466 0.601 RESID 11 (R): 1.695 -0.449 -3.415 2.029 1.139 0.539 RESID 12 (R): -4.264 -0.124 -3.604 0.149 0.006 0.134 RESID 13 (Y): -0.119 -0.143 -2.562 1.262 0.675 0.163 RESID 14 (I): -1.859 -0.195 -1.644 0.626 0.040 0.752 RESID 15 (M): -1.027 -0.232 -3.179 0.415 0.540 0.734 RESID 16 (E): -2.315 -0.146 -3.197 0.048 0.365 1.058 RESID 17 (D): -1.285 0.115 -3.843 -0.264 1.536 0.347 RESID 18 (L): -4.121 0.477 -2.602 -1.075 -1.311 -0.071 RESID 19 (I): 5.047 -0.224 -1.140 3.046 -2.440 0.122 RESID 20 (G): -0.870 ----- ----- -0.510 ----- -0.321 RESID 21 (P): ----- -0.044 -2.282 0.213 0.124 ----- RESID 22 (S): -0.887 -0.051 -1.708 0.900 0.564 0.308 RESID 23 (A): 0.951 -0.288 -0.657 1.433 -0.413 0.661 RESID 24 (K): -1.245 0.048 -3.583 -0.164 -0.634 0.099 RESID 25 (E): -0.462 0.036 -3.189 -1.837 0.215 -0.427 RESID 26 (D): 1.602 -0.189 -2.868 -0.357 0.213 -0.330 RESID 27 (E): -0.496 -0.163 -3.282 -1.507 -0.182 -0.107 RESID 28 (L): 1.489 0.170 -2.994 0.760 1.574 0.179 RESID 29 (D): 1.776 0.002 -2.436 -0.207 -0.309 0.722 RESID 30 (D): 2.317 -0.172 -3.719 0.780 -0.688 -0.085 RESID 31 (Q): -6.147 -0.340 -0.626 -0.463 0.959 0.271 RESID 32 (T): 5.262 -0.497 ----- 1.725 0.767 0.304 RESID 33 (P): ----- 0.096 -4.761 -0.862 -1.615 ----- RESID 34 (L): 1.312 0.028 -2.011 -0.713 1.191 0.140 RESID 35 (L): -1.125 0.490 -0.369 -1.261 -0.448 0.561 RESID 36 (E): 1.880 -0.017 -2.802 0.311 0.267 -0.545 RESID 37 (W): -2.632 0.423 -3.343 -1.287 -0.527 0.309 RESID 38 (G): 0.028 ----- -3.509 0.418 ----- 0.022 RESID 39 (I): 6.380 -0.372 -1.627 1.349 0.527 0.197 RESID 40 (L): -6.531 0.471 -3.586 -1.462 3.131 -0.539 RESID 41 (N): -2.152 -0.143 -3.861 -1.045 -0.015 0.753 RESID 42 (S): -3.108 -0.091 -5.048 -0.828 2.932 0.499 RESID 43 (M): -1.154 0.169 ----- -0.163 0.458 -0.058 RESID 44 (N): 0.361 0.078 -1.517 -1.581 -0.185 0.460 RESID 45 (I): 0.792 -0.200 -2.923 1.033 -0.402 0.344 RESID 46 (V): 3.780 -0.153 -2.291 0.534 0.774 -0.160 RESID 47 (K): -1.028 -0.213 ----- 0.711 0.117 -0.121 RESID 48 (L): -0.206 0.109 -3.612 -0.411 -0.155 0.439 RESID 49 (M): 0.402 -0.199 -2.131 0.688 0.629 0.868 RESID 50 (V): 6.052 -0.326 -3.619 1.737 0.755 0.400 RESID 51 (Y): -0.686 0.072 -2.432 -0.470 -0.646 0.475 RESID 52 (I): -0.005 -0.359 -2.731 0.499 0.841 -0.093 RESID 53 (R): 2.323 -0.161 -1.271 0.213 0.717 -0.378 RESID 54 (D): 0.574 -0.215 -2.283 0.990 -1.057 1.247 RESID 55 (E): -1.579 0.246 -2.920 -1.501 -0.225 0.682 RESID 56 (M): -2.069 0.123 -3.057 1.261 0.571 -0.373 RESID 57 (G): 1.734 ----- -2.523 1.355 ----- -0.632 RESID 58 (V): -4.128 0.024 -3.816 -0.290 1.787 -0.536 RESID 59 (S): 0.327 -0.005 -3.668 -1.352 -0.970 0.290 RESID 60 (I): 3.320 -0.371 ----- -0.052 0.051 0.010 RESID 61 (P): ----- -0.188 ----- -0.073 -0.283 ----- RESID 62 (S): ----- -0.118 -3.198 0.367 -0.024 ----- RESID 63 (T): -5.444 -0.200 -2.340 -0.581 0.660 -0.966 RESID 64 (H): 2.548 -0.259 -2.902 0.357 -0.918 0.470 RESID 65 (I): -3.428 0.063 -3.581 0.545 -0.029 -0.061 RESID 66 (T): -7.177 0.016 -2.781 -0.764 -1.492 -0.109 RESID 67 (G): -0.807 ----- -2.458 1.386 ----- -0.005 RESID 68 (K): -2.239 -0.283 -2.442 0.762 -0.472 0.507 RESID 69 (Y): -0.870 -0.291 -6.110 -0.198 -1.004 -0.622 RESID 70 (F): -4.366 0.012 -4.471 -1.845 2.299 -1.199 RESID 71 (K): -4.887 -0.213 -3.198 1.439 0.312 -1.073 RESID 72 (D): -6.603 -0.434 -2.673 -0.504 -1.612 -0.061 RESID 73 (L): -2.013 -0.231 -1.103 1.498 0.183 1.209 RESID 74 (N): 1.289 -0.033 -2.193 -0.371 -0.545 -0.054 RESID 75 (A): 2.957 -0.135 -1.895 1.063 0.138 1.030 RESID 76 (I): 0.844 0.350 -2.028 0.559 1.309 0.321 RESID 77 (S): -1.406 -0.278 -2.696 1.552 0.018 0.345 RESID 78 (R): 2.680 0.014 -2.367 -0.062 0.271 0.028 RESID 79 (T): 4.798 0.358 -2.528 3.850 -1.144 0.960 RESID 80 (V): -1.906 -0.161 -3.266 0.517 -0.098 0.289 RESID 81 (E): 0.860 -0.060 -2.047 1.071 0.892 0.415 RESID 82 (Q): -0.135 -0.038 -2.319 0.872 -0.078 0.907 RESID 83 (L): 0.191 0.002 -1.396 0.302 0.278 -0.061 RESID 84 (K): 1.009 0.040 -2.587 -0.281 0.041 0.489 RESID 85 (A): 1.499 0.028 -2.397 -0.232 -0.074 0.427 RESID 86 (E): -0.147 0.073 -3.704 -0.476 0.128 0.194 RESID 87 (S): -1.060 0.130 -3.390 -1.076 0.899 -0.280 RESID 88 (A): 0.543 0.116 -3.021 -1.386 0.327 0.264 RESID 89 (L): 0.028 0.045 -2.828 -0.702 0.299 0.077 DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 83 Average Difference: 0.305 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 93 Average Difference: 0.039 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 2.985 ppm Count: 82 Average Difference: 2.823 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 88 Average Difference: -0.132 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 0.924 ppm Count: 83 Average Difference: -0.147 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 83 Average Difference: -0.162 +/- 0.489 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.676 0.028 RESID 2 (D): C 173.822 173.822 177.390 -3.568 RESID 2 (D): CA 54.130 54.130 55.142 -1.012 RESID 2 (D): CB 41.601 41.601 41.530 0.071 RESID 3 (G): N 109.376 109.376 108.365 1.011 RESID 3 (G): C 172.786 172.786 175.827 -3.041 RESID 3 (G): CA 46.704 46.704 46.791 -0.087 RESID 3 (G): H 8.712 8.712 7.961 0.751 RESID 4 (E): N 120.623 120.623 123.698 -3.075 RESID 4 (E): HA 4.207 4.207 4.036 0.171 RESID 4 (E): C 175.198 175.198 177.832 -2.634 RESID 4 (E): CA 58.159 58.159 58.273 -0.114 RESID 4 (E): CB 29.793 29.793 29.345 0.448 RESID 4 (E): H 8.280 8.280 8.160 0.120 RESID 5 (E): N 121.684 121.684 119.619 2.065 RESID 5 (E): HA 4.173 4.173 4.167 0.006 RESID 5 (E): C 175.720 175.720 178.721 -3.001 RESID 5 (E): CA 58.648 58.648 58.500 0.148 RESID 5 (E): CB 29.819 29.819 29.422 0.397 RESID 5 (E): H 8.254 8.254 7.543 0.711 RESID 6 (V): N 120.195 120.195 119.913 0.282 RESID 6 (V): HA 3.594 3.594 3.687 -0.093 RESID 6 (V): C 174.638 174.638 177.884 -3.246 RESID 6 (V): CA 66.621 66.621 66.085 0.536 RESID 6 (V): CB 32.041 32.041 31.290 0.751 RESID 6 (V): H 8.137 8.137 7.462 0.675 RESID 7 (K): N 118.688 118.688 119.622 -0.934 RESID 7 (K): HA 3.776 3.776 3.955 -0.179 RESID 7 (K): C 175.192 175.192 178.945 -3.753 RESID 7 (K): CA 60.903 60.903 60.478 0.425 RESID 7 (K): CB 32.251 32.251 32.071 0.180 RESID 7 (K): H 8.099 8.099 7.458 0.641 RESID 8 (E): N 117.138 117.138 119.026 -1.888 RESID 8 (E): HA 4.188 4.188 4.002 0.186 RESID 8 (E): C 176.405 176.405 178.627 -2.222 RESID 8 (E): CA 58.635 58.635 59.342 -0.707 RESID 8 (E): CB 29.149 29.149 29.399 -0.251 RESID 8 (E): H 7.875 7.875 7.959 -0.084 RESID 9 (K): N 119.639 119.639 119.787 -0.148 RESID 9 (K): HA 4.072 4.072 4.140 -0.068 RESID 9 (K): C 177.376 177.376 179.267 -1.891 RESID 9 (K): CA 59.994 59.994 59.717 0.277 RESID 9 (K): CB 32.471 32.471 32.605 -0.134 RESID 9 (K): H 8.102 8.102 7.528 0.574 RESID 10 (I): N 119.456 119.456 118.630 0.826 RESID 10 (I): HA 3.713 3.713 3.685 0.028 RESID 10 (I): C 174.153 174.153 177.903 -3.750 RESID 10 (I): CA 65.549 65.549 64.759 0.790 RESID 10 (I): CB 37.522 37.522 37.954 -0.432 RESID 10 (I): H 8.210 8.210 8.050 0.160 RESID 11 (R): N 121.172 121.172 119.355 1.817 RESID 11 (R): HA 3.608 3.608 4.000 -0.392 RESID 11 (R): C 174.925 174.925 178.280 -3.355 RESID 11 (R): CA 60.617 60.617 58.931 1.685 RESID 11 (R): CB 30.480 30.480 29.237 1.243 RESID 11 (R): H 8.851 8.851 8.351 0.500 RESID 12 (R): N 116.578 116.578 120.372 -3.794 RESID 12 (R): HA 3.935 3.935 4.110 -0.175 RESID 12 (R): C 174.817 174.817 178.378 -3.561 RESID 12 (R): CA 59.162 59.162 58.731 0.431 RESID 12 (R): CB 29.476 29.476 29.514 -0.038 RESID 12 (R): H 8.126 8.126 7.699 0.427 RESID 13 (Y): N 119.994 119.994 120.536 -0.542 RESID 13 (Y): HA 4.047 4.047 4.146 -0.099 RESID 13 (Y): C 175.273 175.273 177.948 -2.675 RESID 13 (Y): CA 61.856 61.856 60.861 0.995 RESID 13 (Y): CB 38.459 38.459 37.743 0.716 RESID 13 (Y): H 7.758 7.758 7.547 0.211 RESID 14 (I): N 117.754 117.754 119.627 -1.873 RESID 14 (I): HA 3.239 3.239 3.442 -0.203 RESID 14 (I): C 175.425 175.425 177.388 -1.963 RESID 14 (I): CA 65.826 65.826 65.645 0.181 RESID 14 (I): CB 37.782 37.782 37.671 0.111 RESID 14 (I): H 8.464 8.464 7.925 0.539 RESID 15 (M): N 116.173 116.173 117.370 -1.197 RESID 15 (M): HA 3.939 3.939 4.105 -0.166 RESID 15 (M): C 174.676 174.676 177.797 -3.121 RESID 15 (M): CA 59.276 59.276 58.921 0.355 RESID 15 (M): CB 32.885 32.885 32.315 0.570 RESID 15 (M): H 8.265 8.265 7.307 0.958 RESID 16 (E): N 116.398 116.398 116.666 -0.268 RESID 16 (E): HA 3.980 3.980 4.092 -0.112 RESID 16 (E): C 175.158 175.158 177.988 -2.830 RESID 16 (E): CA 58.767 58.767 58.044 0.723 RESID 16 (E): CB 30.078 30.078 29.835 0.243 RESID 16 (E): H 8.619 8.619 7.656 0.963 RESID 17 (D): N 116.973 116.973 118.131 -1.158 RESID 17 (D): HA 4.591 4.591 4.493 0.098 RESID 17 (D): C 174.240 174.240 178.205 -3.965 RESID 17 (D): CA 55.438 55.438 55.775 -0.337 RESID 17 (D): CB 42.657 42.657 41.092 1.565 RESID 17 (D): H 8.119 8.119 7.735 0.384 RESID 18 (L): N 115.667 115.667 120.460 -4.793 RESID 18 (L): HA 4.488 4.488 4.074 0.414 RESID 18 (L): C 175.062 175.062 177.845 -2.783 RESID 18 (L): CA 56.075 56.075 57.217 -1.142 RESID 18 (L): CB 41.096 41.096 42.497 -1.401 RESID 18 (L): H 7.162 7.162 7.240 -0.078 RESID 19 (I): N 120.763 120.763 116.349 4.414 RESID 19 (I): HA 3.979 3.979 4.209 -0.230 RESID 19 (I): C 174.557 174.557 176.186 -1.629 RESID 19 (I): CA 63.809 63.809 60.986 2.823 RESID 19 (I): CB 38.044 38.044 39.155 -1.111 RESID 19 (I): H 8.017 8.017 7.993 0.024 RESID 20 (G): N 108.619 108.619 110.372 -1.753 RESID 20 (G): CA 44.560 44.560 45.190 -0.630 RESID 20 (G): H 8.126 8.126 8.439 -0.313 RESID 21 (P): HA 4.385 4.385 4.432 -0.047 RESID 21 (P): C 174.855 174.855 177.061 -2.206 RESID 21 (P): CA 64.406 64.406 64.079 0.327 RESID 21 (P): CB 32.027 32.027 31.930 0.097 RESID 22 (S): N 114.165 114.165 114.216 -0.051 RESID 22 (S): HA 4.394 4.394 4.402 -0.008 RESID 22 (S): C 171.708 171.708 173.745 -2.037 RESID 22 (S): CA 58.871 58.871 57.970 0.901 RESID 22 (S): CB 63.473 63.473 62.908 0.565 RESID 22 (S): H 8.279 8.279 8.024 0.255 RESID 23 (A): N 125.151 125.151 123.453 1.698 RESID 23 (A): HA 4.250 4.250 4.593 -0.343 RESID 23 (A): C 174.903 174.903 176.166 -1.263 RESID 23 (A): CA 52.851 52.851 51.515 1.336 RESID 23 (A): CB 19.376 19.376 19.589 -0.213 RESID 23 (A): H 8.040 8.040 7.275 0.765 RESID 24 (K): N 120.823 120.823 121.120 -0.297 RESID 24 (K): HA 4.346 4.346 4.304 0.042 RESID 24 (K): C 174.522 174.522 177.929 -3.407 RESID 24 (K): CA 55.938 55.938 55.121 0.817 RESID 24 (K): CB 33.187 33.187 32.894 0.293 RESID 24 (K): H 8.306 8.306 7.895 0.411 RESID 25 (E): N 121.186 121.186 120.198 0.988 RESID 25 (E): HA 4.114 4.114 4.060 0.054 RESID 25 (E): C 173.808 173.808 176.139 -2.331 RESID 25 (E): CA 58.023 58.023 58.855 -0.832 RESID 25 (E): CB 29.769 29.769 29.824 -0.055 RESID 25 (E): H 8.569 8.569 8.881 -0.312 RESID 26 (D): N 117.111 117.111 115.339 1.772 RESID 26 (D): HA 4.569 4.569 4.796 -0.227 RESID 26 (D): C 173.265 173.265 175.897 -2.632 RESID 26 (D): CA 54.061 54.061 53.998 0.063 RESID 26 (D): CB 40.742 40.742 41.304 -0.562 RESID 26 (D): H 8.139 8.139 8.074 0.065 RESID 27 (E): N 118.932 118.932 120.168 -1.236 RESID 27 (E): HA 4.239 4.239 4.460 -0.221 RESID 27 (E): C 172.838 172.838 176.283 -3.445 RESID 27 (E): CA 56.645 56.645 58.349 -1.704 RESID 27 (E): CB 30.703 30.703 30.773 -0.070 RESID 27 (E): H 7.859 7.859 7.989 -0.130 RESID 28 (L): N 121.726 121.726 120.194 1.532 RESID 28 (L): HA 4.570 4.570 4.413 0.157 RESID 28 (L): C 172.438 172.438 175.390 -2.952 RESID 28 (L): CA 54.503 54.503 54.020 0.483 RESID 28 (L): CB 43.342 43.342 40.486 2.856 RESID 28 (L): H 7.671 7.671 7.672 -0.001 RESID 29 (D): N 126.685 126.685 124.150 2.535 RESID 29 (D): HA 4.822 4.822 4.768 0.054 RESID 29 (D): C 173.732 173.732 176.440 -2.708 RESID 29 (D): CA 52.855 52.855 52.700 0.155 RESID 29 (D): CB 43.124 43.124 44.460 -1.336 RESID 29 (D): H 8.950 8.950 8.274 0.676 RESID 30 (D): N 120.317 120.317 119.434 0.883 RESID 30 (D): HA 4.247 4.247 4.391 -0.144 RESID 30 (D): C 172.143 172.143 176.076 -3.933 RESID 30 (D): CA 57.352 57.352 56.241 1.111 RESID 30 (D): CB 40.160 40.160 40.846 -0.686 RESID 30 (D): H 8.500 8.500 8.597 -0.097 RESID 31 (Q): N 111.109 111.109 116.895 -5.786 RESID 31 (Q): HA 4.590 4.590 4.751 -0.161 RESID 31 (Q): C 174.343 174.343 175.256 -0.913 RESID 31 (Q): CA 54.437 54.437 54.447 -0.010 RESID 31 (Q): CB 30.038 30.038 29.864 0.174 RESID 31 (Q): H 8.234 8.234 7.799 0.435 RESID 32 (T): N 123.333 123.333 119.921 3.412 RESID 32 (T): HA 3.856 3.856 4.105 -0.249 RESID 32 (T): CA 62.805 62.805 61.848 0.957 RESID 32 (T): CB 69.907 69.907 68.991 0.916 RESID 32 (T): H 7.663 7.663 7.027 0.636 RESID 33 (P): HA 4.823 4.823 4.441 0.382 RESID 33 (P): C 172.190 172.190 176.924 -4.734 RESID 33 (P): CA 61.670 61.670 62.858 -1.188 RESID 33 (P): CB 29.880 29.880 31.219 -1.339 RESID 34 (L): N 126.562 126.562 122.743 3.819 RESID 34 (L): HA 3.820 3.820 3.728 0.092 RESID 34 (L): C 176.590 176.590 178.299 -1.709 RESID 34 (L): CA 57.808 57.808 57.949 -0.141 RESID 34 (L): CB 42.569 42.569 41.588 0.981 RESID 34 (L): H 7.988 7.988 7.817 0.171 RESID 35 (L): N 117.687 117.687 117.497 0.190 RESID 35 (L): HA 4.539 4.539 4.024 0.515 RESID 35 (L): C 178.411 178.411 179.387 -0.976 RESID 35 (L): CA 56.531 56.531 57.491 -0.960 RESID 35 (L): CB 41.338 41.338 41.736 -0.398 RESID 35 (L): H 8.184 8.184 7.727 0.457 RESID 36 (E): N 121.488 121.488 117.682 3.806 RESID 36 (E): HA 4.118 4.118 4.163 -0.045 RESID 36 (E): C 175.984 175.984 178.245 -2.261 RESID 36 (E): CA 59.264 59.264 58.817 0.447 RESID 36 (E): CB 29.608 29.608 28.945 0.663 RESID 36 (E): H 7.857 7.857 8.005 -0.148 RESID 37 (W): N 115.319 115.319 119.525 -4.206 RESID 37 (W): HA 4.950 4.950 4.609 0.341 RESID 37 (W): C 174.270 174.270 177.644 -3.374 RESID 37 (W): CA 56.075 56.075 58.714 -2.639 RESID 37 (W): CB 29.050 29.050 29.184 -0.134 RESID 37 (W): H 8.180 8.180 8.267 -0.087 RESID 38 (G): N 106.793 106.793 105.937 0.856 RESID 38 (G): C 171.784 171.784 175.395 -3.611 RESID 38 (G): CA 46.275 46.275 45.851 0.424 RESID 38 (G): H 7.704 7.704 7.524 0.180 RESID 39 (I): N 120.597 120.597 114.973 5.624 RESID 39 (I): HA 3.753 3.753 4.119 -0.366 RESID 39 (I): C 174.148 174.148 175.593 -1.445 RESID 39 (I): CA 63.934 63.934 62.465 1.469 RESID 39 (I): CB 38.673 38.673 38.107 0.566 RESID 39 (I): H 7.697 7.697 7.467 0.230 RESID 40 (L): N 115.102 115.102 122.435 -7.333 RESID 40 (L): HA 4.934 4.934 4.491 0.443 RESID 40 (L): C 172.286 172.286 174.947 -2.661 RESID 40 (L): CA 52.249 52.249 53.691 -1.442 RESID 40 (L): CB 43.454 43.454 41.153 2.301 RESID 40 (L): H 7.307 7.307 7.442 -0.135 RESID 41 (N): N 117.306 117.306 121.753 -4.447 RESID 41 (N): HA 4.589 4.589 4.811 -0.222 RESID 41 (N): C 171.807 171.807 175.610 -3.803 RESID 41 (N): CA 52.017 52.017 51.921 0.096 RESID 41 (N): CB 39.872 39.872 42.029 -2.157 RESID 41 (N): H 8.466 8.466 8.130 0.336 RESID 42 (S): N 113.236 113.236 117.484 -4.248 RESID 42 (S): HA 4.116 4.116 4.224 -0.108 RESID 42 (S): C 171.631 171.631 175.986 -4.355 RESID 42 (S): CA 60.951 60.951 61.256 -0.305 RESID 42 (S): CB 65.868 65.868 62.946 2.922 RESID 42 (S): H 9.138 9.138 8.741 0.397 RESID 43 (M): N 118.797 118.797 117.818 0.979 RESID 43 (M): HA 4.467 4.467 4.369 0.098 RESID 43 (M): CA 57.429 57.429 57.526 -0.097 RESID 43 (M): CB 32.494 32.494 31.846 0.648 RESID 43 (M): H 8.292 8.292 8.145 0.147 RESID 44 (N): N 117.701 117.701 117.563 0.138 RESID 44 (N): HA 4.686 4.686 4.629 0.057 RESID 44 (N): C 175.889 175.889 177.595 -1.706 RESID 44 (N): CA 53.826 53.826 55.027 -1.201 RESID 44 (N): CB 38.484 38.484 38.427 0.057 RESID 44 (N): H 8.299 8.299 7.846 0.453 RESID 45 (I): N 122.124 122.124 122.172 -0.048 RESID 45 (I): HA 3.783 3.783 3.847 -0.064 RESID 45 (I): C 174.370 174.370 176.458 -2.088 RESID 45 (I): CA 64.892 64.892 63.574 1.318 RESID 45 (I): CB 37.778 37.778 37.972 -0.194 RESID 45 (I): H 8.417 8.417 8.069 0.347 RESID 46 (V): N 120.176 120.176 115.883 4.293 RESID 46 (V): HA 3.714 3.714 3.815 -0.101 RESID 46 (V): C 175.129 175.129 177.246 -2.117 RESID 46 (V): CA 66.227 66.227 65.953 0.274 RESID 46 (V): CB 31.294 31.294 30.928 0.366 RESID 46 (V): H 7.394 7.394 7.550 -0.156 RESID 47 (K): N 118.640 118.640 119.289 -0.649 RESID 47 (K): HA 4.005 4.005 4.232 -0.227 RESID 47 (K): CA 60.033 60.033 59.196 0.837 RESID 47 (K): CB 32.093 32.093 32.054 0.039 RESID 47 (K): H 7.221 7.221 7.597 -0.376 RESID 48 (L): N 119.812 119.812 120.467 -0.655 RESID 48 (L): HA 4.261 4.261 4.205 0.056 RESID 48 (L): C 175.105 175.105 178.619 -3.514 RESID 48 (L): CA 57.717 57.717 57.821 -0.104 RESID 48 (L): CB 41.683 41.683 41.870 -0.187 RESID 48 (L): H 7.812 7.812 7.371 0.441 RESID 49 (M): N 118.031 118.031 118.167 -0.136 RESID 49 (M): HA 3.919 3.919 4.041 -0.122 RESID 49 (M): C 176.673 176.673 179.005 -2.332 RESID 49 (M): CA 60.304 60.304 59.780 0.524 RESID 49 (M): CB 33.071 33.071 32.479 0.592 RESID 49 (M): H 8.583 8.583 8.003 0.580 RESID 50 (V): N 122.370 122.370 115.502 6.868 RESID 50 (V): HA 3.497 3.497 3.681 -0.184 RESID 50 (V): C 173.639 173.639 177.308 -3.669 RESID 50 (V): CA 67.182 67.182 65.626 1.556 RESID 50 (V): CB 31.551 31.551 31.436 0.115 RESID 50 (V): H 8.246 8.246 7.759 0.487 RESID 51 (Y): N 121.444 121.444 122.502 -1.058 RESID 51 (Y): HA 4.110 4.110 3.999 0.111 RESID 51 (Y): C 174.688 174.688 177.239 -2.551 RESID 51 (Y): CA 61.795 61.795 61.877 -0.082 RESID 51 (Y): CB 38.036 38.036 38.403 -0.367 RESID 51 (Y): H 7.774 7.774 7.385 0.389 RESID 52 (I): N 118.347 118.347 118.788 -0.441 RESID 52 (I): HA 3.283 3.283 3.708 -0.425 RESID 52 (I): C 175.421 175.421 178.098 -2.677 RESID 52 (I): CA 65.477 65.477 63.895 1.582 RESID 52 (I): CB 38.703 38.703 37.313 1.390 RESID 52 (I): H 8.388 8.388 8.487 -0.099 RESID 53 (R): N 121.323 121.323 119.573 1.750 RESID 53 (R): HA 3.920 3.920 4.148 -0.228 RESID 53 (R): C 176.463 176.463 177.688 -1.225 RESID 53 (R): CA 59.458 59.458 58.608 0.850 RESID 53 (R): CB 30.296 30.296 29.605 0.691 RESID 53 (R): H 7.831 7.831 7.873 -0.042 RESID 54 (D): N 119.945 119.945 119.256 0.689 RESID 54 (D): HA 4.319 4.319 4.506 -0.187 RESID 54 (D): C 175.314 175.314 177.413 -2.099 RESID 54 (D): CA 57.126 57.126 56.421 0.705 RESID 54 (D): CB 40.074 40.074 41.235 -1.161 RESID 54 (D): H 8.760 8.760 7.508 1.252 RESID 55 (E): N 117.530 117.530 117.702 -0.172 RESID 55 (E): HA 4.239 4.239 4.035 0.204 RESID 55 (E): C 175.224 175.224 177.413 -2.189 RESID 55 (E): CA 56.852 56.852 57.375 -0.523 RESID 55 (E): CB 29.329 29.329 29.798 -0.469 RESID 55 (E): H 8.701 8.701 7.916 0.785 RESID 56 (M): N 113.874 113.874 115.080 -1.206 RESID 56 (M): HA 4.566 4.566 4.584 -0.018 RESID 56 (M): C 173.968 173.968 175.964 -1.996 RESID 56 (M): CA 55.539 55.539 55.005 0.534 RESID 56 (M): CB 34.094 34.094 34.364 -0.270 RESID 56 (M): H 7.464 7.464 7.701 -0.237 RESID 57 (G): N 107.900 107.900 106.598 1.302 RESID 57 (G): C 171.496 171.496 173.919 -2.423 RESID 57 (G): CA 46.561 46.561 45.565 0.996 RESID 57 (G): H 7.291 7.291 7.802 -0.511 RESID 58 (V): N 117.126 117.126 119.759 -2.633 RESID 58 (V): HA 4.283 4.283 4.243 0.040 RESID 58 (V): C 171.116 171.116 175.261 -4.145 RESID 58 (V): CA 60.487 60.487 60.432 0.055 RESID 58 (V): CB 34.837 34.837 32.159 2.678 RESID 58 (V): H 6.970 6.970 7.548 -0.578 RESID 59 (S): N 122.188 122.188 121.917 0.271 RESID 59 (S): HA 4.432 4.432 4.431 0.001 RESID 59 (S): C 170.766 170.766 174.507 -3.741 RESID 59 (S): CA 56.563 56.563 57.391 -0.828 RESID 59 (S): CB 63.106 63.106 63.322 -0.216 RESID 59 (S): H 8.609 8.609 8.447 0.162 RESID 60 (I): N 128.230 128.230 129.514 -1.284 RESID 60 (I): HA 4.033 4.033 4.268 -0.235 RESID 60 (I): CA 58.127 58.127 58.554 -0.427 RESID 60 (I): CB 38.217 38.217 37.410 0.807 RESID 60 (I): H 8.257 8.257 8.374 -0.117 RESID 61 (P): HA 4.501 4.501 4.640 -0.139 RESID 61 (P): CA 62.352 62.352 62.542 -0.190 RESID 61 (P): CB 32.469 32.469 32.743 -0.274 RESID 62 (S): HA 4.058 4.058 4.177 -0.119 RESID 62 (S): C 173.269 173.269 176.644 -3.375 RESID 62 (S): CA 61.511 61.511 60.942 0.569 RESID 62 (S): CB 62.646 62.646 62.908 -0.262 RESID 63 (T): N 110.178 110.178 115.892 -5.714 RESID 63 (T): HA 4.066 4.066 4.138 -0.072 RESID 63 (T): C 172.917 172.917 175.190 -2.273 RESID 63 (T): CA 63.007 63.007 63.999 -0.992 RESID 63 (T): CB 69.323 69.323 68.564 0.759 RESID 63 (T): H 7.307 7.307 8.235 -0.928 RESID 64 (H): N 121.862 121.862 118.422 3.440 RESID 64 (H): HA 4.495 4.495 4.559 -0.064 RESID 64 (H): C 171.495 171.495 175.375 -3.880 RESID 64 (H): CA 56.203 56.203 57.746 -1.543 RESID 64 (H): CB 29.814 29.814 30.864 -1.050 RESID 64 (H): H 8.132 8.132 7.739 0.393 RESID 65 (I): N 118.536 118.536 123.203 -4.667 RESID 65 (I): HA 4.165 4.165 3.928 0.237 RESID 65 (I): C 172.049 172.049 175.117 -3.068 RESID 65 (I): CA 60.576 60.576 61.208 -0.632 RESID 65 (I): CB 35.561 35.561 36.134 -0.573 RESID 65 (I): H 7.223 7.223 7.351 -0.129 RESID 66 (T): N 114.529 114.529 119.364 -4.835 RESID 66 (T): HA 4.635 4.635 4.671 -0.036 RESID 66 (T): C 172.176 172.176 175.352 -3.176 RESID 66 (T): CA 59.827 59.827 59.757 0.070 RESID 66 (T): CB 70.679 70.679 72.205 -1.526 RESID 66 (T): H 7.943 7.943 8.005 -0.062 RESID 67 (G): N 109.454 109.454 107.939 1.515 RESID 67 (G): C 172.080 172.080 174.979 -2.899 RESID 67 (G): CA 47.245 47.245 45.980 1.265 RESID 67 (G): H 8.736 8.736 8.591 0.145 RESID 68 (K): N 118.551 118.551 119.042 -0.491 RESID 68 (K): HA 3.851 3.851 4.061 -0.210 RESID 68 (K): C 174.455 174.455 178.127 -3.672 RESID 68 (K): CA 58.697 58.697 58.434 0.263 RESID 68 (K): CB 32.350 32.350 32.153 0.197 RESID 68 (K): H 7.968 7.968 7.767 0.201 RESID 69 (Y): N 115.203 115.203 115.211 -0.008 RESID 69 (Y): HA 4.213 4.213 4.344 -0.131 RESID 69 (Y): C 171.772 171.772 176.443 -4.671 RESID 69 (Y): CA 59.212 59.212 59.678 -0.466 RESID 69 (Y): CB 38.555 38.555 38.349 0.206 RESID 69 (Y): H 6.826 6.826 7.383 -0.557 RESID 70 (F): N 112.140 112.140 114.067 -1.927 RESID 70 (F): HA 4.629 4.629 4.827 -0.198 RESID 70 (F): C 171.998 171.998 175.419 -3.421 RESID 70 (F): CA 57.245 57.245 57.352 -0.107 RESID 70 (F): CB 40.329 40.329 39.201 1.128 RESID 70 (F): H 7.327 7.327 7.689 -0.362 RESID 71 (K): N 113.603 113.603 120.932 -7.329 RESID 71 (K): HA 3.875 3.875 4.059 -0.184 RESID 71 (K): C 172.963 172.963 175.956 -2.993 RESID 71 (K): CA 59.667 59.667 59.200 0.467 RESID 71 (K): CB 33.074 33.074 32.833 0.241 RESID 71 (K): H 6.925 6.925 7.474 -0.549 RESID 72 (D): N 110.434 110.434 114.950 -4.516 RESID 72 (D): HA 4.441 4.441 4.734 -0.293 RESID 72 (D): C 172.750 172.750 175.781 -3.031 RESID 72 (D): CA 52.378 52.378 52.340 0.038 RESID 72 (D): CB 42.426 42.426 43.408 -0.982 RESID 72 (D): H 7.363 7.363 7.514 -0.151 RESID 73 (L): N 120.273 120.273 118.806 1.467 RESID 73 (L): HA 3.920 3.920 3.979 -0.059 RESID 73 (L): C 176.648 176.648 178.238 -1.590 RESID 73 (L): CA 58.120 58.120 57.286 0.834 RESID 73 (L): CB 42.574 42.574 42.040 0.534 RESID 73 (L): H 9.983 9.983 8.168 1.815 RESID 74 (N): N 119.506 119.506 117.710 1.796 RESID 74 (N): HA 4.405 4.405 4.379 0.026 RESID 74 (N): C 174.659 174.659 176.887 -2.228 RESID 74 (N): CA 56.287 56.287 56.734 -0.447 RESID 74 (N): CB 37.579 37.579 38.327 -0.748 RESID 74 (N): H 7.893 7.893 7.901 -0.008 RESID 75 (A): N 125.068 125.068 122.990 2.078 RESID 75 (A): HA 4.097 4.097 4.160 -0.063 RESID 75 (A): C 177.809 177.809 179.721 -1.912 RESID 75 (A): CA 55.365 55.365 54.739 0.627 RESID 75 (A): CB 18.572 18.572 18.439 0.133 RESID 75 (A): H 8.951 8.951 7.627 1.324 RESID 76 (I): N 119.561 119.561 118.671 0.890 RESID 76 (I): HA 3.615 3.615 3.657 -0.042 RESID 76 (I): C 175.344 175.344 178.259 -2.915 RESID 76 (I): CA 65.272 65.272 64.689 0.583 RESID 76 (I): CB 39.056 39.056 37.734 1.322 RESID 76 (I): H 8.386 8.386 7.752 0.634 RESID 77 (S): N 114.090 114.090 115.330 -1.240 RESID 77 (S): HA 3.878 3.878 4.151 -0.273 RESID 77 (S): C 173.592 173.592 176.310 -2.718 RESID 77 (S): CA 62.733 62.733 61.455 1.278 RESID 77 (S): CB 62.864 62.864 63.073 -0.209 RESID 77 (S): H 8.250 8.250 8.211 0.039 RESID 78 (R): N 121.670 121.670 119.326 2.344 RESID 78 (R): HA 4.129 4.129 4.109 0.020 RESID 78 (R): C 176.111 176.111 178.627 -2.516 RESID 78 (R): CA 59.328 59.328 59.167 0.161 RESID 78 (R): CB 29.814 29.814 29.470 0.344 RESID 78 (R): H 8.086 8.086 7.888 0.198 RESID 79 (T): N 118.928 118.928 114.198 4.730 RESID 79 (T): HA 4.525 4.525 4.222 0.303 RESID 79 (T): C 173.364 173.364 176.530 -3.166 RESID 79 (T): CA 68.289 68.289 64.992 3.297 RESID 79 (T): CB 67.268 67.268 68.771 -1.503 RESID 79 (T): H 8.351 8.351 7.477 0.874 RESID 80 (V): N 120.643 120.643 122.074 -1.431 RESID 80 (V): HA 3.339 3.339 3.519 -0.180 RESID 80 (V): C 174.438 174.438 177.579 -3.141 RESID 80 (V): CA 67.603 67.603 66.949 0.654 RESID 80 (V): CB 31.532 31.532 31.684 -0.152 RESID 80 (V): H 8.242 8.242 8.063 0.179 RESID 81 (E): N 118.067 118.067 118.099 -0.032 RESID 81 (E): HA 3.943 3.943 3.965 -0.022 RESID 81 (E): C 176.961 176.961 178.706 -1.745 RESID 81 (E): CA 59.974 59.974 58.947 1.027 RESID 81 (E): CB 29.817 29.817 29.239 0.577 RESID 81 (E): H 8.296 8.296 7.855 0.441 RESID 82 (Q): N 119.947 119.947 120.615 -0.668 RESID 82 (Q): HA 4.110 4.110 4.107 0.003 RESID 82 (Q): C 176.023 176.023 177.797 -1.774 RESID 82 (Q): CA 58.991 58.991 58.735 0.256 RESID 82 (Q): CB 28.136 28.136 28.619 -0.483 RESID 82 (Q): H 8.444 8.444 7.591 0.853 RESID 83 (L): N 119.916 119.916 119.262 0.654 RESID 83 (L): HA 4.075 4.075 4.009 0.066 RESID 83 (L): C 177.753 177.753 179.041 -1.288 RESID 83 (L): CA 57.453 57.453 57.242 0.211 RESID 83 (L): CB 41.673 41.673 41.456 0.216 RESID 83 (L): H 8.149 8.149 8.223 -0.074 RESID 84 (K): N 121.059 121.059 119.256 1.803 RESID 84 (K): HA 3.951 3.951 4.009 -0.058 RESID 84 (K): C 176.055 176.055 178.445 -2.390 RESID 84 (K): CA 59.328 59.328 58.992 0.336 RESID 84 (K): CB 32.291 32.291 32.251 0.040 RESID 84 (K): H 8.373 8.373 7.982 0.391 RESID 85 (A): N 122.134 122.134 122.652 -0.518 RESID 85 (A): HA 4.188 4.188 4.105 0.083 RESID 85 (A): C 177.240 177.240 179.907 -2.667 RESID 85 (A): CA 54.423 54.423 55.130 -0.707 RESID 85 (A): CB 18.193 18.193 18.194 -0.001 RESID 85 (A): H 7.854 7.854 7.570 0.284 RESID 86 (E): N 117.813 117.813 117.194 0.619 RESID 86 (E): HA 4.115 4.115 4.069 0.046 RESID 86 (E): C 175.547 175.547 177.873 -2.326 RESID 86 (E): CA 58.199 58.199 58.435 -0.236 RESID 86 (E): CB 29.841 29.841 29.143 0.698 RESID 86 (E): H 8.059 8.059 8.098 -0.039 RESID 87 (S): N 114.771 114.771 112.333 2.438 RESID 87 (S): HA 4.362 4.362 4.462 -0.100 RESID 87 (S): C 172.405 172.405 175.409 -3.004 RESID 87 (S): CA 59.806 59.806 59.618 0.188 RESID 87 (S): CB 63.528 63.528 63.368 0.160 RESID 87 (S): H 7.908 7.908 7.708 0.200 RESID 88 (A): N 124.277 124.277 122.183 2.094 RESID 88 (A): HA 4.284 4.284 4.406 -0.122 RESID 88 (A): C 175.489 175.489 178.428 -2.939 RESID 88 (A): CA 53.087 53.087 53.753 -0.666 RESID 88 (A): CB 18.792 18.792 19.401 -0.609 RESID 88 (A): H 7.812 7.812 7.475 0.337 RESID 89 (L): N 119.411 119.411 119.383 0.028 RESID 89 (L): HA 4.219 4.219 4.308 -0.089 RESID 89 (L): C 175.025 175.025 176.698 -1.673 RESID 89 (L): CA 55.608 55.608 54.267 1.341 RESID 89 (L): CB 42.213 42.213 41.797 0.416 RESID 89 (L): H 7.769 7.769 7.843 -0.074 N HA C CA CB H RESID 3 (G): 1.011 ----- -3.041 -0.087 ----- 0.751 RESID 4 (E): -3.075 0.171 -2.634 -0.114 0.448 0.120 RESID 5 (E): 2.065 0.006 -3.001 0.148 0.397 0.711 RESID 6 (V): 0.282 -0.093 -3.246 0.536 0.751 0.675 RESID 7 (K): -0.934 -0.179 -3.753 0.425 0.180 0.641 RESID 8 (E): -1.888 0.186 -2.222 -0.707 -0.251 -0.084 RESID 9 (K): -0.148 -0.068 -1.891 0.277 -0.134 0.574 RESID 10 (I): 0.826 0.028 -3.750 0.790 -0.432 0.160 RESID 11 (R): 1.817 -0.392 -3.355 1.685 1.243 0.500 RESID 12 (R): -3.794 -0.175 -3.561 0.431 -0.038 0.427 RESID 13 (Y): -0.542 -0.099 -2.675 0.995 0.716 0.211 RESID 14 (I): -1.873 -0.203 -1.963 0.181 0.111 0.539 RESID 15 (M): -1.197 -0.166 -3.121 0.355 0.570 0.958 RESID 16 (E): -0.268 -0.112 -2.830 0.723 0.243 0.963 RESID 17 (D): -1.158 0.098 -3.965 -0.337 1.565 0.384 RESID 18 (L): -4.793 0.414 -2.783 -1.142 -1.401 -0.078 RESID 19 (I): 4.414 -0.230 -1.629 2.823 -1.111 0.024 RESID 20 (G): -1.753 ----- ----- -0.630 ----- -0.313 RESID 21 (P): ----- -0.047 -2.206 0.327 0.097 ----- RESID 22 (S): -0.051 -0.008 -2.037 0.901 0.565 0.255 RESID 23 (A): 1.698 -0.343 -1.263 1.336 -0.213 0.765 RESID 24 (K): -0.297 0.042 -3.407 0.817 0.293 0.411 RESID 25 (E): 0.988 0.054 -2.331 -0.832 -0.055 -0.312 RESID 26 (D): 1.772 -0.227 -2.632 0.063 -0.562 0.065 RESID 27 (E): -1.236 -0.221 -3.445 -1.704 -0.070 -0.130 RESID 28 (L): 1.532 0.157 -2.952 0.483 2.856 -0.001 RESID 29 (D): 2.535 0.054 -2.708 0.155 -1.336 0.676 RESID 30 (D): 0.883 -0.144 -3.933 1.111 -0.686 -0.097 RESID 31 (Q): -5.786 -0.161 -0.913 -0.010 0.174 0.435 RESID 32 (T): 3.412 -0.249 ----- 0.957 0.916 0.636 RESID 33 (P): ----- 0.382 -4.734 -1.188 -1.339 ----- RESID 34 (L): 3.819 0.092 -1.709 -0.141 0.981 0.171 RESID 35 (L): 0.190 0.515 -0.976 -0.960 -0.398 0.457 RESID 36 (E): 3.806 -0.045 -2.261 0.447 0.663 -0.148 RESID 37 (W): -4.206 0.341 -3.374 -2.639 -0.134 -0.087 RESID 38 (G): 0.856 ----- -3.611 0.424 ----- 0.180 RESID 39 (I): 5.624 -0.366 -1.445 1.469 0.566 0.230 RESID 40 (L): -7.333 0.443 -2.661 -1.442 2.301 -0.135 RESID 41 (N): -4.447 -0.222 -3.803 0.096 -2.157 0.336 RESID 42 (S): -4.248 -0.108 -4.355 -0.305 2.922 0.397 RESID 43 (M): 0.979 0.098 ----- -0.097 0.648 0.147 RESID 44 (N): 0.138 0.057 -1.706 -1.201 0.057 0.453 RESID 45 (I): -0.048 -0.064 -2.088 1.318 -0.194 0.347 RESID 46 (V): 4.293 -0.101 -2.117 0.274 0.366 -0.156 RESID 47 (K): -0.649 -0.227 ----- 0.837 0.039 -0.376 RESID 48 (L): -0.655 0.056 -3.514 -0.104 -0.187 0.441 RESID 49 (M): -0.136 -0.122 -2.332 0.524 0.592 0.580 RESID 50 (V): 6.868 -0.184 -3.669 1.556 0.115 0.487 RESID 51 (Y): -1.058 0.111 -2.551 -0.082 -0.367 0.389 RESID 52 (I): -0.441 -0.425 -2.677 1.582 1.390 -0.099 RESID 53 (R): 1.750 -0.228 -1.225 0.850 0.691 -0.042 RESID 54 (D): 0.689 -0.187 -2.099 0.705 -1.161 1.252 RESID 55 (E): -0.172 0.204 -2.189 -0.523 -0.469 0.785 RESID 56 (M): -1.206 -0.018 -1.996 0.534 -0.270 -0.237 RESID 57 (G): 1.302 ----- -2.423 0.996 ----- -0.511 RESID 58 (V): -2.633 0.040 -4.145 0.055 2.678 -0.578 RESID 59 (S): 0.271 0.001 -3.741 -0.828 -0.216 0.162 RESID 60 (I): -1.284 -0.235 ----- -0.427 0.807 -0.117 RESID 61 (P): ----- -0.139 ----- -0.190 -0.274 ----- RESID 62 (S): ----- -0.119 -3.375 0.569 -0.262 ----- RESID 63 (T): -5.714 -0.072 -2.273 -0.992 0.759 -0.928 RESID 64 (H): 3.440 -0.064 -3.880 -1.543 -1.050 0.393 RESID 65 (I): -4.667 0.237 -3.068 -0.632 -0.573 -0.129 RESID 66 (T): -4.835 -0.036 -3.176 0.070 -1.526 -0.062 RESID 67 (G): 1.515 ----- -2.899 1.265 ----- 0.145 RESID 68 (K): -0.491 -0.210 -3.672 0.263 0.197 0.201 RESID 69 (Y): -0.008 -0.131 -4.671 -0.466 0.206 -0.557 RESID 70 (F): -1.927 -0.198 -3.421 -0.107 1.128 -0.362 RESID 71 (K): -7.329 -0.184 -2.993 0.467 0.241 -0.549 RESID 72 (D): -4.516 -0.293 -3.031 0.038 -0.982 -0.151 RESID 73 (L): 1.467 -0.059 -1.590 0.834 0.534 1.815 RESID 74 (N): 1.796 0.026 -2.228 -0.447 -0.748 -0.008 RESID 75 (A): 2.078 -0.063 -1.912 0.627 0.133 1.324 RESID 76 (I): 0.890 -0.042 -2.915 0.583 1.322 0.634 RESID 77 (S): -1.240 -0.273 -2.718 1.278 -0.209 0.039 RESID 78 (R): 2.344 0.020 -2.516 0.161 0.344 0.198 RESID 79 (T): 4.730 0.303 -3.166 3.297 -1.503 0.874 RESID 80 (V): -1.431 -0.180 -3.141 0.654 -0.152 0.179 RESID 81 (E): -0.032 -0.022 -1.745 1.027 0.577 0.441 RESID 82 (Q): -0.668 0.003 -1.774 0.256 -0.483 0.853 RESID 83 (L): 0.654 0.066 -1.288 0.211 0.216 -0.074 RESID 84 (K): 1.803 -0.058 -2.390 0.336 0.040 0.391 RESID 85 (A): -0.518 0.083 -2.667 -0.707 -0.001 0.284 RESID 86 (E): 0.619 0.046 -2.326 -0.236 0.698 -0.039 RESID 87 (S): 2.438 -0.100 -3.004 0.188 0.160 0.200 RESID 88 (A): 2.094 -0.122 -2.939 -0.666 -0.609 0.337 RESID 89 (L): 0.028 -0.089 -1.673 1.341 0.416 -0.074 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 83 Average Difference: 0.132 +/- 2.780 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 93 Average Difference: 0.029 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 2.867 ppm Count: 82 Average Difference: 2.740 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 88 Average Difference: -0.206 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 0.920 ppm Count: 83 Average Difference: -0.138 +/- 0.915 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 83 Average Difference: -0.236 +/- 0.455 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.724 -0.020 RESID 2 (D): C 173.822 173.822 177.572 -3.750 RESID 2 (D): CA 54.130 54.130 53.737 0.393 RESID 2 (D): CB 41.601 41.601 42.881 -1.280 RESID 3 (G): N 109.376 109.376 110.380 -1.004 RESID 3 (G): C 172.786 172.786 175.592 -2.806 RESID 3 (G): CA 46.704 46.704 46.425 0.279 RESID 3 (G): H 8.712 8.712 8.739 -0.027 RESID 4 (E): N 120.623 120.623 120.157 0.466 RESID 4 (E): HA 4.207 4.207 4.161 0.046 RESID 4 (E): C 175.198 175.198 178.364 -3.166 RESID 4 (E): CA 58.159 58.159 58.352 -0.193 RESID 4 (E): CB 29.793 29.793 29.007 0.786 RESID 4 (E): H 8.280 8.280 8.839 -0.559 RESID 5 (E): N 121.684 121.684 120.366 1.318 RESID 5 (E): HA 4.173 4.173 4.044 0.129 RESID 5 (E): C 175.720 175.720 179.132 -3.412 RESID 5 (E): CA 58.648 58.648 59.168 -0.520 RESID 5 (E): CB 29.819 29.819 29.190 0.629 RESID 5 (E): H 8.254 8.254 8.033 0.221 RESID 6 (V): N 120.195 120.195 119.213 0.982 RESID 6 (V): HA 3.594 3.594 3.628 -0.034 RESID 6 (V): C 174.638 174.638 177.209 -2.571 RESID 6 (V): CA 66.621 66.621 66.471 0.150 RESID 6 (V): CB 32.041 32.041 31.514 0.527 RESID 6 (V): H 8.137 8.137 7.517 0.620 RESID 7 (K): N 118.688 118.688 119.033 -0.345 RESID 7 (K): HA 3.776 3.776 3.978 -0.202 RESID 7 (K): C 175.192 175.192 178.916 -3.724 RESID 7 (K): CA 60.903 60.903 60.177 0.726 RESID 7 (K): CB 32.251 32.251 32.179 0.072 RESID 7 (K): H 8.099 8.099 8.271 -0.172 RESID 8 (E): N 117.138 117.138 118.871 -1.733 RESID 8 (E): HA 4.188 4.188 4.109 0.079 RESID 8 (E): C 176.405 176.405 178.825 -2.420 RESID 8 (E): CA 58.635 58.635 59.100 -0.465 RESID 8 (E): CB 29.149 29.149 28.678 0.471 RESID 8 (E): H 7.875 7.875 8.277 -0.402 RESID 9 (K): N 119.639 119.639 120.590 -0.951 RESID 9 (K): HA 4.072 4.072 4.147 -0.075 RESID 9 (K): C 177.376 177.376 179.115 -1.739 RESID 9 (K): CA 59.994 59.994 59.809 0.185 RESID 9 (K): CB 32.471 32.471 32.549 -0.078 RESID 9 (K): H 8.102 8.102 7.916 0.186 RESID 10 (I): N 119.456 119.456 118.757 0.699 RESID 10 (I): HA 3.713 3.713 3.804 -0.091 RESID 10 (I): C 174.153 174.153 177.740 -3.587 RESID 10 (I): CA 65.549 65.549 65.620 -0.071 RESID 10 (I): CB 37.522 37.522 37.968 -0.446 RESID 10 (I): H 8.210 8.210 7.856 0.354 RESID 11 (R): N 121.172 121.172 119.563 1.609 RESID 11 (R): HA 3.608 3.608 4.043 -0.435 RESID 11 (R): C 174.925 174.925 178.341 -3.416 RESID 11 (R): CA 60.617 60.617 58.857 1.760 RESID 11 (R): CB 30.480 30.480 29.184 1.296 RESID 11 (R): H 8.851 8.851 8.256 0.595 RESID 12 (R): N 116.578 116.578 120.333 -3.755 RESID 12 (R): HA 3.935 3.935 4.103 -0.168 RESID 12 (R): C 174.817 174.817 178.628 -3.811 RESID 12 (R): CA 59.162 59.162 59.634 -0.472 RESID 12 (R): CB 29.476 29.476 29.853 -0.377 RESID 12 (R): H 8.126 8.126 7.930 0.196 RESID 13 (Y): N 119.994 119.994 121.189 -1.195 RESID 13 (Y): HA 4.047 4.047 4.067 -0.020 RESID 13 (Y): C 175.273 175.273 177.497 -2.224 RESID 13 (Y): CA 61.856 61.856 60.927 0.929 RESID 13 (Y): CB 38.459 38.459 37.774 0.685 RESID 13 (Y): H 7.758 7.758 7.763 -0.005 RESID 14 (I): N 117.754 117.754 119.324 -1.570 RESID 14 (I): HA 3.239 3.239 3.400 -0.161 RESID 14 (I): C 175.425 175.425 177.465 -2.040 RESID 14 (I): CA 65.826 65.826 65.377 0.448 RESID 14 (I): CB 37.782 37.782 37.566 0.216 RESID 14 (I): H 8.464 8.464 7.994 0.470 RESID 15 (M): N 116.173 116.173 117.936 -1.763 RESID 15 (M): HA 3.939 3.939 4.071 -0.132 RESID 15 (M): C 174.676 174.676 178.099 -3.423 RESID 15 (M): CA 59.276 59.276 59.256 0.020 RESID 15 (M): CB 32.885 32.885 32.310 0.575 RESID 15 (M): H 8.265 8.265 7.446 0.819 RESID 16 (E): N 116.398 116.398 118.602 -2.204 RESID 16 (E): HA 3.980 3.980 4.061 -0.081 RESID 16 (E): C 175.158 175.158 179.031 -3.873 RESID 16 (E): CA 58.767 58.767 58.384 0.383 RESID 16 (E): CB 30.078 30.078 29.286 0.792 RESID 16 (E): H 8.619 8.619 7.748 0.871 RESID 17 (D): N 116.973 116.973 119.201 -2.228 RESID 17 (D): HA 4.591 4.591 4.332 0.259 RESID 17 (D): C 174.240 174.240 178.238 -3.998 RESID 17 (D): CA 55.438 55.438 56.101 -0.663 RESID 17 (D): CB 42.657 42.657 40.659 1.998 RESID 17 (D): H 8.119 8.119 7.678 0.441 RESID 18 (L): N 115.667 115.667 119.183 -3.516 RESID 18 (L): HA 4.488 4.488 4.017 0.471 RESID 18 (L): C 175.062 175.062 178.510 -3.448 RESID 18 (L): CA 56.075 56.075 57.000 -0.925 RESID 18 (L): CB 41.096 41.096 41.695 -0.599 RESID 18 (L): H 7.162 7.162 7.219 -0.057 RESID 19 (I): N 120.763 120.763 116.175 4.588 RESID 19 (I): HA 3.979 3.979 4.055 -0.076 RESID 19 (I): C 174.557 174.557 176.497 -1.940 RESID 19 (I): CA 63.809 63.809 62.784 1.025 RESID 19 (I): CB 38.044 38.044 38.480 -0.436 RESID 19 (I): H 8.017 8.017 8.299 -0.282 RESID 20 (G): N 108.619 108.619 106.827 1.792 RESID 20 (G): CA 44.560 44.560 45.119 -0.559 RESID 20 (G): H 8.126 8.126 7.825 0.301 RESID 21 (P): HA 4.385 4.385 4.501 -0.116 RESID 21 (P): C 174.855 174.855 177.549 -2.694 RESID 21 (P): CA 64.406 64.406 63.617 0.789 RESID 21 (P): CB 32.027 32.027 31.921 0.106 RESID 22 (S): N 114.165 114.165 118.055 -3.890 RESID 22 (S): HA 4.394 4.394 4.415 -0.021 RESID 22 (S): C 171.708 171.708 173.210 -1.502 RESID 22 (S): CA 58.871 58.871 57.791 1.080 RESID 22 (S): CB 63.473 63.473 61.377 2.096 RESID 22 (S): H 8.279 8.279 8.231 0.048 RESID 23 (A): N 125.151 125.151 126.750 -1.599 RESID 23 (A): HA 4.250 4.250 4.547 -0.297 RESID 23 (A): C 174.903 174.903 175.259 -0.356 RESID 23 (A): CA 52.851 52.851 51.650 1.201 RESID 23 (A): CB 19.376 19.376 20.269 -0.893 RESID 23 (A): H 8.040 8.040 7.809 0.231 RESID 24 (K): N 120.823 120.823 123.449 -2.626 RESID 24 (K): HA 4.346 4.346 4.265 0.081 RESID 24 (K): C 174.522 174.522 178.409 -3.887 RESID 24 (K): CA 55.938 55.938 55.847 0.091 RESID 24 (K): CB 33.187 33.187 33.614 -0.427 RESID 24 (K): H 8.306 8.306 8.308 -0.002 RESID 25 (E): N 121.186 121.186 119.447 1.739 RESID 25 (E): HA 4.114 4.114 4.039 0.075 RESID 25 (E): C 173.808 173.808 176.481 -2.673 RESID 25 (E): CA 58.023 58.023 59.197 -1.174 RESID 25 (E): CB 29.769 29.769 29.723 0.046 RESID 25 (E): H 8.569 8.569 8.842 -0.273 RESID 26 (D): N 117.111 117.111 114.798 2.313 RESID 26 (D): HA 4.569 4.569 4.878 -0.309 RESID 26 (D): C 173.265 173.265 175.655 -2.390 RESID 26 (D): CA 54.061 54.061 53.896 0.165 RESID 26 (D): CB 40.742 40.742 40.578 0.164 RESID 26 (D): H 8.139 8.139 8.072 0.067 RESID 27 (E): N 118.932 118.932 119.743 -0.811 RESID 27 (E): HA 4.239 4.239 4.251 -0.012 RESID 27 (E): C 172.838 172.838 176.422 -3.584 RESID 27 (E): CA 56.645 56.645 58.715 -2.070 RESID 27 (E): CB 30.703 30.703 30.484 0.219 RESID 27 (E): H 7.859 7.859 8.065 -0.206 RESID 28 (L): N 121.726 121.726 120.827 0.899 RESID 28 (L): HA 4.570 4.570 4.388 0.182 RESID 28 (L): C 172.438 172.438 174.937 -2.499 RESID 28 (L): CA 54.503 54.503 53.880 0.623 RESID 28 (L): CB 43.342 43.342 41.043 2.299 RESID 28 (L): H 7.671 7.671 7.758 -0.087 RESID 29 (D): N 126.685 126.685 123.506 3.179 RESID 29 (D): HA 4.822 4.822 4.867 -0.045 RESID 29 (D): C 173.732 173.732 176.724 -2.992 RESID 29 (D): CA 52.855 52.855 52.400 0.455 RESID 29 (D): CB 43.124 43.124 44.119 -0.995 RESID 29 (D): H 8.950 8.950 7.826 1.124 RESID 30 (D): N 120.317 120.317 121.061 -0.744 RESID 30 (D): HA 4.247 4.247 4.345 -0.098 RESID 30 (D): C 172.143 172.143 176.630 -4.487 RESID 30 (D): CA 57.352 57.352 56.942 0.410 RESID 30 (D): CB 40.160 40.160 41.115 -0.955 RESID 30 (D): H 8.500 8.500 8.801 -0.301 RESID 31 (Q): N 111.109 111.109 114.047 -2.938 RESID 31 (Q): HA 4.590 4.590 4.798 -0.207 RESID 31 (Q): C 174.343 174.343 175.382 -1.039 RESID 31 (Q): CA 54.437 54.437 54.466 -0.029 RESID 31 (Q): CB 30.038 30.038 29.963 0.075 RESID 31 (Q): H 8.234 8.234 7.769 0.465 RESID 32 (T): N 123.333 123.333 120.077 3.256 RESID 32 (T): HA 3.856 3.856 4.119 -0.263 RESID 32 (T): CA 62.805 62.805 61.867 0.938 RESID 32 (T): CB 69.907 69.907 69.240 0.667 RESID 32 (T): H 7.663 7.663 7.236 0.427 RESID 33 (P): HA 4.823 4.823 4.585 0.238 RESID 33 (P): C 172.190 172.190 176.899 -4.709 RESID 33 (P): CA 61.670 61.670 62.584 -0.915 RESID 33 (P): CB 29.880 29.880 31.477 -1.597 RESID 34 (L): N 126.562 126.562 124.405 2.157 RESID 34 (L): HA 3.820 3.820 3.647 0.173 RESID 34 (L): C 176.590 176.590 178.590 -2.000 RESID 34 (L): CA 57.808 57.808 58.094 -0.286 RESID 34 (L): CB 42.569 42.569 41.482 1.087 RESID 34 (L): H 7.988 7.988 7.857 0.131 RESID 35 (L): N 117.687 117.687 118.250 -0.563 RESID 35 (L): HA 4.539 4.539 4.101 0.438 RESID 35 (L): C 178.411 178.411 178.763 -0.352 RESID 35 (L): CA 56.531 56.531 57.491 -0.960 RESID 35 (L): CB 41.338 41.338 41.982 -0.644 RESID 35 (L): H 8.184 8.184 7.570 0.614 RESID 36 (E): N 121.488 121.488 119.179 2.309 RESID 36 (E): HA 4.118 4.118 4.146 -0.028 RESID 36 (E): C 175.984 175.984 178.491 -2.507 RESID 36 (E): CA 59.264 59.264 59.036 0.228 RESID 36 (E): CB 29.608 29.608 29.291 0.317 RESID 36 (E): H 7.857 7.857 8.161 -0.304 RESID 37 (W): N 115.319 115.319 118.682 -3.363 RESID 37 (W): HA 4.950 4.950 4.649 0.301 RESID 37 (W): C 174.270 174.270 177.259 -2.989 RESID 37 (W): CA 56.075 56.075 58.291 -2.216 RESID 37 (W): CB 29.050 29.050 29.189 -0.139 RESID 37 (W): H 8.180 8.180 8.070 0.110 RESID 38 (G): N 106.793 106.793 107.301 -0.508 RESID 38 (G): C 171.784 171.784 175.415 -3.631 RESID 38 (G): CA 46.275 46.275 45.574 0.701 RESID 38 (G): H 7.704 7.704 7.560 0.144 RESID 39 (I): N 120.597 120.597 114.926 5.671 RESID 39 (I): HA 3.753 3.753 4.165 -0.412 RESID 39 (I): C 174.148 174.148 175.639 -1.491 RESID 39 (I): CA 63.934 63.934 62.681 1.253 RESID 39 (I): CB 38.673 38.673 38.374 0.299 RESID 39 (I): H 7.697 7.697 7.569 0.128 RESID 40 (L): N 115.102 115.102 120.670 -5.568 RESID 40 (L): HA 4.934 4.934 4.966 -0.032 RESID 40 (L): C 172.286 172.286 175.433 -3.147 RESID 40 (L): CA 52.249 52.249 53.633 -1.385 RESID 40 (L): CB 43.454 43.454 43.930 -0.476 RESID 40 (L): H 7.307 7.307 7.485 -0.178 RESID 41 (N): N 117.306 117.306 118.724 -1.418 RESID 41 (N): HA 4.589 4.589 4.674 -0.085 RESID 41 (N): C 171.807 171.807 174.660 -2.853 RESID 41 (N): CA 52.017 52.017 52.556 -0.539 RESID 41 (N): CB 39.872 39.872 39.701 0.171 RESID 41 (N): H 8.466 8.466 8.614 -0.148 RESID 42 (S): N 113.236 113.236 114.563 -1.327 RESID 42 (S): HA 4.116 4.116 4.196 -0.080 RESID 42 (S): C 171.631 171.631 175.999 -4.368 RESID 42 (S): CA 60.951 60.951 60.849 0.102 RESID 42 (S): CB 65.868 65.868 62.908 2.959 RESID 42 (S): H 9.138 9.138 8.597 0.541 RESID 43 (M): N 118.797 118.797 118.996 -0.199 RESID 43 (M): HA 4.467 4.467 4.306 0.161 RESID 43 (M): CA 57.429 57.429 57.491 -0.062 RESID 43 (M): CB 32.494 32.494 32.014 0.480 RESID 43 (M): H 8.292 8.292 7.998 0.294 RESID 44 (N): N 117.701 117.701 118.000 -0.299 RESID 44 (N): HA 4.686 4.686 4.607 0.079 RESID 44 (N): C 175.889 175.889 177.093 -1.204 RESID 44 (N): CA 53.826 53.826 55.184 -1.358 RESID 44 (N): CB 38.484 38.484 38.620 -0.136 RESID 44 (N): H 8.299 8.299 8.331 -0.032 RESID 45 (I): N 122.124 122.124 121.434 0.690 RESID 45 (I): HA 3.783 3.783 3.658 0.125 RESID 45 (I): C 174.370 174.370 177.100 -2.730 RESID 45 (I): CA 64.892 64.892 64.387 0.505 RESID 45 (I): CB 37.778 37.778 37.767 0.012 RESID 45 (I): H 8.417 8.417 7.754 0.663 RESID 46 (V): N 120.176 120.176 115.418 4.758 RESID 46 (V): HA 3.714 3.714 3.857 -0.143 RESID 46 (V): C 175.129 175.129 177.362 -2.233 RESID 46 (V): CA 66.227 66.227 66.111 0.116 RESID 46 (V): CB 31.294 31.294 31.043 0.251 RESID 46 (V): H 7.394 7.394 7.650 -0.256 RESID 47 (K): N 118.640 118.640 120.223 -1.583 RESID 47 (K): HA 4.005 4.005 4.214 -0.209 RESID 47 (K): CA 60.033 60.033 59.536 0.497 RESID 47 (K): CB 32.093 32.093 32.142 -0.049 RESID 47 (K): H 7.221 7.221 7.623 -0.402 RESID 48 (L): N 119.812 119.812 120.652 -0.840 RESID 48 (L): HA 4.261 4.261 4.208 0.053 RESID 48 (L): C 175.105 175.105 178.581 -3.476 RESID 48 (L): CA 57.717 57.717 57.920 -0.203 RESID 48 (L): CB 41.683 41.683 42.078 -0.395 RESID 48 (L): H 7.812 7.812 7.716 0.096 RESID 49 (M): N 118.031 118.031 119.637 -1.606 RESID 49 (M): HA 3.919 3.919 4.160 -0.241 RESID 49 (M): C 176.673 176.673 178.333 -1.660 RESID 49 (M): CA 60.304 60.304 59.389 0.915 RESID 49 (M): CB 33.071 33.071 32.850 0.221 RESID 49 (M): H 8.583 8.583 8.094 0.489 RESID 50 (V): N 122.370 122.370 115.887 6.483 RESID 50 (V): HA 3.497 3.497 3.801 -0.304 RESID 50 (V): C 173.639 173.639 177.193 -3.554 RESID 50 (V): CA 67.182 67.182 65.362 1.819 RESID 50 (V): CB 31.551 31.551 30.764 0.787 RESID 50 (V): H 8.246 8.246 8.023 0.223 RESID 51 (Y): N 121.444 121.444 122.280 -0.836 RESID 51 (Y): HA 4.110 4.110 3.989 0.121 RESID 51 (Y): C 174.688 174.688 177.309 -2.621 RESID 51 (Y): CA 61.795 61.795 62.075 -0.280 RESID 51 (Y): CB 38.036 38.036 38.318 -0.282 RESID 51 (Y): H 7.774 7.774 7.294 0.480 RESID 52 (I): N 118.347 118.347 118.826 -0.479 RESID 52 (I): HA 3.283 3.283 3.667 -0.384 RESID 52 (I): C 175.421 175.421 178.349 -2.928 RESID 52 (I): CA 65.477 65.477 64.583 0.894 RESID 52 (I): CB 38.703 38.703 37.730 0.973 RESID 52 (I): H 8.388 8.388 8.234 0.154 RESID 53 (R): N 121.323 121.323 120.896 0.427 RESID 53 (R): HA 3.920 3.920 3.828 0.092 RESID 53 (R): C 176.463 176.463 177.724 -1.261 RESID 53 (R): CA 59.458 59.458 60.001 -0.543 RESID 53 (R): CB 30.296 30.296 29.894 0.402 RESID 53 (R): H 7.831 7.831 7.694 0.137 RESID 54 (D): N 119.945 119.945 118.114 1.831 RESID 54 (D): HA 4.319 4.319 4.397 -0.078 RESID 54 (D): C 175.314 175.314 178.231 -2.917 RESID 54 (D): CA 57.126 57.126 56.757 0.369 RESID 54 (D): CB 40.074 40.074 40.638 -0.564 RESID 54 (D): H 8.760 8.760 7.632 1.128 RESID 55 (E): N 117.530 117.530 118.388 -0.858 RESID 55 (E): HA 4.239 4.239 4.084 0.155 RESID 55 (E): C 175.224 175.224 177.494 -2.270 RESID 55 (E): CA 56.852 56.852 57.285 -0.433 RESID 55 (E): CB 29.329 29.329 29.791 -0.462 RESID 55 (E): H 8.701 8.701 8.074 0.627 RESID 56 (M): N 113.874 113.874 115.658 -1.784 RESID 56 (M): HA 4.566 4.566 4.393 0.173 RESID 56 (M): C 173.968 173.968 177.385 -3.417 RESID 56 (M): CA 55.539 55.539 55.546 -0.007 RESID 56 (M): CB 34.094 34.094 33.511 0.583 RESID 56 (M): H 7.464 7.464 7.650 -0.186 RESID 57 (G): N 107.900 107.900 107.062 0.838 RESID 57 (G): C 171.496 171.496 174.100 -2.604 RESID 57 (G): CA 46.561 46.561 45.318 1.243 RESID 57 (G): H 7.291 7.291 7.862 -0.571 RESID 58 (V): N 117.126 117.126 120.306 -3.180 RESID 58 (V): HA 4.283 4.283 4.258 0.025 RESID 58 (V): C 171.116 171.116 174.884 -3.768 RESID 58 (V): CA 60.487 60.487 61.013 -0.526 RESID 58 (V): CB 34.837 34.837 33.408 1.429 RESID 58 (V): H 6.970 6.970 7.547 -0.577 RESID 59 (S): N 122.188 122.188 122.408 -0.220 RESID 59 (S): HA 4.432 4.432 4.504 -0.072 RESID 59 (S): C 170.766 170.766 174.068 -3.302 RESID 59 (S): CA 56.563 56.563 57.756 -1.193 RESID 59 (S): CB 63.106 63.106 64.062 -0.956 RESID 59 (S): H 8.609 8.609 8.359 0.250 RESID 60 (I): N 128.230 128.230 127.419 0.811 RESID 60 (I): HA 4.033 4.033 4.305 -0.272 RESID 60 (I): CA 58.127 58.127 57.975 0.152 RESID 60 (I): CB 38.217 38.217 37.443 0.774 RESID 60 (I): H 8.257 8.257 8.381 -0.124 RESID 61 (P): HA 4.501 4.501 4.713 -0.212 RESID 61 (P): CA 62.352 62.352 62.316 0.036 RESID 61 (P): CB 32.469 32.469 32.926 -0.457 RESID 62 (S): HA 4.058 4.058 4.231 -0.173 RESID 62 (S): C 173.269 173.269 176.558 -3.289 RESID 62 (S): CA 61.511 61.511 61.278 0.234 RESID 62 (S): CB 62.646 62.646 62.825 -0.179 RESID 63 (T): N 110.178 110.178 115.705 -5.527 RESID 63 (T): HA 4.066 4.066 4.267 -0.201 RESID 63 (T): C 172.917 172.917 175.157 -2.240 RESID 63 (T): CA 63.007 63.007 63.892 -0.885 RESID 63 (T): CB 69.323 69.323 68.792 0.531 RESID 63 (T): H 7.307 7.307 8.337 -1.030 RESID 64 (H): N 121.862 121.862 118.462 3.400 RESID 64 (H): HA 4.495 4.495 4.924 -0.429 RESID 64 (H): C 171.495 171.495 174.554 -3.059 RESID 64 (H): CA 56.203 56.203 55.552 0.651 RESID 64 (H): CB 29.814 29.814 30.668 -0.854 RESID 64 (H): H 8.132 8.132 7.837 0.295 RESID 65 (I): N 118.536 118.536 121.804 -3.268 RESID 65 (I): HA 4.165 4.165 4.415 -0.250 RESID 65 (I): C 172.049 172.049 175.737 -3.688 RESID 65 (I): CA 60.576 60.576 60.493 0.083 RESID 65 (I): CB 35.561 35.561 35.538 0.022 RESID 65 (I): H 7.223 7.223 7.386 -0.163 RESID 66 (T): N 114.529 114.529 121.308 -6.779 RESID 66 (T): HA 4.635 4.635 4.621 0.014 RESID 66 (T): C 172.176 172.176 175.593 -3.417 RESID 66 (T): CA 59.827 59.827 60.184 -0.357 RESID 66 (T): CB 70.679 70.679 71.576 -0.897 RESID 66 (T): H 7.943 7.943 8.005 -0.062 RESID 67 (G): N 109.454 109.454 112.218 -2.764 RESID 67 (G): C 172.080 172.080 174.423 -2.343 RESID 67 (G): CA 47.245 47.245 45.953 1.292 RESID 67 (G): H 8.736 8.736 8.808 -0.072 RESID 68 (K): N 118.551 118.551 120.397 -1.846 RESID 68 (K): HA 3.851 3.851 4.019 -0.168 RESID 68 (K): C 174.455 174.455 178.194 -3.739 RESID 68 (K): CA 58.697 58.697 58.804 -0.107 RESID 68 (K): CB 32.350 32.350 32.335 0.015 RESID 68 (K): H 7.968 7.968 7.355 0.613 RESID 69 (Y): N 115.203 115.203 114.935 0.268 RESID 69 (Y): HA 4.213 4.213 4.419 -0.206 RESID 69 (Y): C 171.772 171.772 177.885 -6.113 RESID 69 (Y): CA 59.212 59.212 57.729 1.483 RESID 69 (Y): CB 38.555 38.555 38.835 -0.280 RESID 69 (Y): H 6.826 6.826 7.447 -0.621 RESID 70 (F): N 112.140 112.140 116.521 -4.381 RESID 70 (F): HA 4.629 4.629 4.486 0.143 RESID 70 (F): C 171.998 171.998 177.015 -5.017 RESID 70 (F): CA 57.245 57.245 59.244 -1.999 RESID 70 (F): CB 40.329 40.329 38.288 2.042 RESID 70 (F): H 7.327 7.327 7.867 -0.540 RESID 71 (K): N 113.603 113.603 120.145 -6.542 RESID 71 (K): HA 3.875 3.875 4.042 -0.167 RESID 71 (K): C 172.963 172.963 176.337 -3.374 RESID 71 (K): CA 59.667 59.667 59.277 0.390 RESID 71 (K): CB 33.074 33.074 32.879 0.195 RESID 71 (K): H 6.925 6.925 8.261 -1.336 RESID 72 (D): N 110.434 110.434 111.742 -1.308 RESID 72 (D): HA 4.441 4.441 4.967 -0.526 RESID 72 (D): C 172.750 172.750 176.558 -3.808 RESID 72 (D): CA 52.378 52.378 52.770 -0.392 RESID 72 (D): CB 42.426 42.426 43.021 -0.595 RESID 72 (D): H 7.363 7.363 7.485 -0.122 RESID 73 (L): N 120.273 120.273 118.934 1.339 RESID 73 (L): HA 3.920 3.920 3.954 -0.034 RESID 73 (L): C 176.648 176.648 178.545 -1.897 RESID 73 (L): CA 58.120 58.120 58.025 0.095 RESID 73 (L): CB 42.574 42.574 42.002 0.572 RESID 73 (L): H 9.983 9.983 8.513 1.470 RESID 74 (N): N 119.506 119.506 117.909 1.597 RESID 74 (N): HA 4.405 4.405 4.414 -0.009 RESID 74 (N): C 174.659 174.659 177.223 -2.564 RESID 74 (N): CA 56.287 56.287 56.723 -0.436 RESID 74 (N): CB 37.579 37.579 37.925 -0.346 RESID 74 (N): H 7.893 7.893 7.956 -0.063 RESID 75 (A): N 125.068 125.068 122.957 2.111 RESID 75 (A): HA 4.097 4.097 4.178 -0.081 RESID 75 (A): C 177.809 177.809 179.521 -1.712 RESID 75 (A): CA 55.365 55.365 54.704 0.661 RESID 75 (A): CB 18.572 18.572 18.481 0.091 RESID 75 (A): H 8.951 8.951 8.048 0.903 RESID 76 (I): N 119.561 119.561 119.278 0.283 RESID 76 (I): HA 3.615 3.615 3.422 0.193 RESID 76 (I): C 175.344 175.344 177.733 -2.389 RESID 76 (I): CA 65.272 65.272 64.067 1.205 RESID 76 (I): CB 39.056 39.056 36.705 2.351 RESID 76 (I): H 8.386 8.386 8.108 0.278 RESID 77 (S): N 114.090 114.090 115.134 -1.044 RESID 77 (S): HA 3.878 3.878 4.118 -0.240 RESID 77 (S): C 173.592 173.592 176.801 -3.209 RESID 77 (S): CA 62.733 62.733 61.981 0.752 RESID 77 (S): CB 62.864 62.864 63.149 -0.285 RESID 77 (S): H 8.250 8.250 8.318 -0.068 RESID 78 (R): N 121.670 121.670 118.763 2.907 RESID 78 (R): HA 4.129 4.129 4.529 -0.400 RESID 78 (R): C 176.111 176.111 178.594 -2.483 RESID 78 (R): CA 59.328 59.328 58.687 0.641 RESID 78 (R): CB 29.814 29.814 29.421 0.393 RESID 78 (R): H 8.086 8.086 7.763 0.323 RESID 79 (T): N 118.928 118.928 114.511 4.417 RESID 79 (T): HA 4.525 4.525 4.024 0.501 RESID 79 (T): C 173.364 173.364 175.860 -2.496 RESID 79 (T): CA 68.289 68.289 64.500 3.789 RESID 79 (T): CB 67.268 67.268 68.312 -1.044 RESID 79 (T): H 8.351 8.351 7.350 1.001 RESID 80 (V): N 120.643 120.643 122.078 -1.435 RESID 80 (V): HA 3.339 3.339 3.468 -0.129 RESID 80 (V): C 174.438 174.438 177.482 -3.044 RESID 80 (V): CA 67.603 67.603 66.614 0.989 RESID 80 (V): CB 31.532 31.532 31.556 -0.024 RESID 80 (V): H 8.242 8.242 7.899 0.343 RESID 81 (E): N 118.067 118.067 119.332 -1.265 RESID 81 (E): HA 3.943 3.943 3.897 0.046 RESID 81 (E): C 176.961 176.961 178.850 -1.889 RESID 81 (E): CA 59.974 59.974 59.473 0.501 RESID 81 (E): CB 29.817 29.817 29.160 0.657 RESID 81 (E): H 8.296 8.296 8.036 0.260 RESID 82 (Q): N 119.947 119.947 119.964 -0.017 RESID 82 (Q): HA 4.110 4.110 4.065 0.045 RESID 82 (Q): C 176.023 176.023 178.309 -2.286 RESID 82 (Q): CA 58.991 58.991 58.370 0.621 RESID 82 (Q): CB 28.136 28.136 28.188 -0.052 RESID 82 (Q): H 8.444 8.444 7.545 0.899 RESID 83 (L): N 119.916 119.916 119.625 0.291 RESID 83 (L): HA 4.075 4.075 3.934 0.141 RESID 83 (L): C 177.753 177.753 178.590 -0.837 RESID 83 (L): CA 57.453 57.453 57.182 0.271 RESID 83 (L): CB 41.673 41.673 41.324 0.349 RESID 83 (L): H 8.149 8.149 8.254 -0.105 RESID 84 (K): N 121.059 121.059 120.089 0.970 RESID 84 (K): HA 3.951 3.951 3.890 0.061 RESID 84 (K): C 176.055 176.055 178.627 -2.572 RESID 84 (K): CA 59.328 59.328 59.599 -0.271 RESID 84 (K): CB 32.291 32.291 32.162 0.129 RESID 84 (K): H 8.373 8.373 7.940 0.433 RESID 85 (A): N 122.134 122.134 122.354 -0.220 RESID 85 (A): HA 4.188 4.188 3.962 0.226 RESID 85 (A): C 177.240 177.240 179.285 -2.045 RESID 85 (A): CA 54.423 54.423 55.213 -0.790 RESID 85 (A): CB 18.193 18.193 18.429 -0.236 RESID 85 (A): H 7.854 7.854 7.717 0.137 RESID 86 (E): N 117.813 117.813 118.097 -0.284 RESID 86 (E): HA 4.115 4.115 3.976 0.139 RESID 86 (E): C 175.547 175.547 177.917 -2.370 RESID 86 (E): CA 58.199 58.199 58.837 -0.638 RESID 86 (E): CB 29.841 29.841 29.630 0.211 RESID 86 (E): H 8.059 8.059 8.142 -0.083 RESID 87 (S): N 114.771 114.771 113.481 1.290 RESID 87 (S): HA 4.362 4.362 4.394 -0.032 RESID 87 (S): C 172.405 172.405 175.962 -3.557 RESID 87 (S): CA 59.806 59.806 60.605 -0.799 RESID 87 (S): CB 63.528 63.528 63.468 0.060 RESID 87 (S): H 7.908 7.908 7.770 0.138 RESID 88 (A): N 124.277 124.277 124.080 0.197 RESID 88 (A): HA 4.284 4.284 4.244 0.040 RESID 88 (A): C 175.489 175.489 178.475 -2.986 RESID 88 (A): CA 53.087 53.087 54.635 -1.548 RESID 88 (A): CB 18.792 18.792 18.929 -0.137 RESID 88 (A): H 7.812 7.812 7.750 0.062 RESID 89 (L): N 119.411 119.411 118.625 0.786 RESID 89 (L): HA 4.219 4.219 4.449 -0.230 RESID 89 (L): C 175.025 175.025 177.205 -2.180 RESID 89 (L): CA 55.608 55.608 54.910 0.698 RESID 89 (L): CB 42.213 42.213 41.847 0.366 RESID 89 (L): H 7.769 7.769 7.848 -0.079 N HA C CA CB H RESID 3 (G): -1.004 ----- -2.806 0.279 ----- -0.027 RESID 4 (E): 0.466 0.046 -3.166 -0.193 0.786 -0.559 RESID 5 (E): 1.318 0.129 -3.412 -0.520 0.629 0.221 RESID 6 (V): 0.982 -0.034 -2.571 0.150 0.527 0.620 RESID 7 (K): -0.345 -0.202 -3.724 0.726 0.072 -0.172 RESID 8 (E): -1.733 0.079 -2.420 -0.465 0.471 -0.402 RESID 9 (K): -0.951 -0.075 -1.739 0.185 -0.078 0.186 RESID 10 (I): 0.699 -0.091 -3.587 -0.071 -0.446 0.354 RESID 11 (R): 1.609 -0.435 -3.416 1.760 1.296 0.595 RESID 12 (R): -3.755 -0.168 -3.811 -0.472 -0.377 0.196 RESID 13 (Y): -1.195 -0.020 -2.224 0.929 0.685 -0.005 RESID 14 (I): -1.570 -0.161 -2.040 0.448 0.216 0.470 RESID 15 (M): -1.763 -0.132 -3.423 0.020 0.575 0.819 RESID 16 (E): -2.204 -0.081 -3.873 0.383 0.792 0.871 RESID 17 (D): -2.228 0.259 -3.998 -0.663 1.998 0.441 RESID 18 (L): -3.516 0.471 -3.448 -0.925 -0.599 -0.057 RESID 19 (I): 4.588 -0.076 -1.940 1.025 -0.436 -0.282 RESID 20 (G): 1.792 ----- ----- -0.559 ----- 0.301 RESID 21 (P): ----- -0.116 -2.694 0.789 0.106 ----- RESID 22 (S): -3.890 -0.021 -1.502 1.080 2.096 0.048 RESID 23 (A): -1.599 -0.297 -0.356 1.201 -0.893 0.231 RESID 24 (K): -2.626 0.081 -3.887 0.091 -0.427 -0.002 RESID 25 (E): 1.739 0.075 -2.673 -1.174 0.046 -0.273 RESID 26 (D): 2.313 -0.309 -2.390 0.165 0.164 0.067 RESID 27 (E): -0.811 -0.012 -3.584 -2.070 0.219 -0.206 RESID 28 (L): 0.899 0.182 -2.499 0.623 2.299 -0.087 RESID 29 (D): 3.179 -0.045 -2.992 0.455 -0.995 1.124 RESID 30 (D): -0.744 -0.098 -4.487 0.410 -0.955 -0.301 RESID 31 (Q): -2.938 -0.207 -1.039 -0.029 0.075 0.465 RESID 32 (T): 3.256 -0.263 ----- 0.938 0.667 0.427 RESID 33 (P): ----- 0.238 -4.709 -0.915 -1.597 ----- RESID 34 (L): 2.157 0.173 -2.000 -0.286 1.087 0.131 RESID 35 (L): -0.563 0.438 -0.352 -0.960 -0.644 0.614 RESID 36 (E): 2.309 -0.028 -2.507 0.228 0.317 -0.304 RESID 37 (W): -3.363 0.301 -2.989 -2.216 -0.139 0.110 RESID 38 (G): -0.508 ----- -3.631 0.701 ----- 0.144 RESID 39 (I): 5.671 -0.412 -1.491 1.253 0.299 0.128 RESID 40 (L): -5.568 -0.032 -3.147 -1.385 -0.476 -0.178 RESID 41 (N): -1.418 -0.085 -2.853 -0.539 0.171 -0.148 RESID 42 (S): -1.327 -0.080 -4.368 0.102 2.959 0.541 RESID 43 (M): -0.199 0.161 ----- -0.062 0.480 0.294 RESID 44 (N): -0.299 0.079 -1.204 -1.358 -0.136 -0.032 RESID 45 (I): 0.690 0.125 -2.730 0.505 0.012 0.663 RESID 46 (V): 4.758 -0.143 -2.233 0.116 0.251 -0.256 RESID 47 (K): -1.583 -0.209 ----- 0.497 -0.049 -0.402 RESID 48 (L): -0.840 0.053 -3.476 -0.203 -0.395 0.096 RESID 49 (M): -1.606 -0.241 -1.660 0.915 0.221 0.489 RESID 50 (V): 6.483 -0.304 -3.554 1.819 0.787 0.223 RESID 51 (Y): -0.836 0.121 -2.621 -0.280 -0.282 0.480 RESID 52 (I): -0.479 -0.384 -2.928 0.894 0.973 0.154 RESID 53 (R): 0.427 0.092 -1.261 -0.543 0.402 0.137 RESID 54 (D): 1.831 -0.078 -2.917 0.369 -0.564 1.128 RESID 55 (E): -0.858 0.155 -2.270 -0.433 -0.462 0.627 RESID 56 (M): -1.784 0.173 -3.417 -0.007 0.583 -0.186 RESID 57 (G): 0.838 ----- -2.604 1.243 ----- -0.571 RESID 58 (V): -3.180 0.025 -3.768 -0.526 1.429 -0.577 RESID 59 (S): -0.220 -0.072 -3.302 -1.193 -0.956 0.250 RESID 60 (I): 0.811 -0.272 ----- 0.152 0.774 -0.124 RESID 61 (P): ----- -0.212 ----- 0.036 -0.457 ----- RESID 62 (S): ----- -0.173 -3.289 0.234 -0.179 ----- RESID 63 (T): -5.527 -0.201 -2.240 -0.885 0.531 -1.030 RESID 64 (H): 3.400 -0.429 -3.059 0.651 -0.854 0.295 RESID 65 (I): -3.268 -0.250 -3.688 0.083 0.022 -0.163 RESID 66 (T): -6.779 0.014 -3.417 -0.357 -0.897 -0.062 RESID 67 (G): -2.764 ----- -2.343 1.292 ----- -0.072 RESID 68 (K): -1.846 -0.168 -3.739 -0.107 0.015 0.613 RESID 69 (Y): 0.268 -0.206 -6.113 1.483 -0.280 -0.621 RESID 70 (F): -4.381 0.143 -5.017 -1.999 2.042 -0.540 RESID 71 (K): -6.542 -0.167 -3.374 0.390 0.195 -1.336 RESID 72 (D): -1.308 -0.526 -3.808 -0.392 -0.595 -0.122 RESID 73 (L): 1.339 -0.034 -1.897 0.095 0.572 1.470 RESID 74 (N): 1.597 -0.009 -2.564 -0.436 -0.346 -0.063 RESID 75 (A): 2.111 -0.081 -1.712 0.661 0.091 0.903 RESID 76 (I): 0.283 0.193 -2.389 1.205 2.351 0.278 RESID 77 (S): -1.044 -0.240 -3.209 0.752 -0.285 -0.068 RESID 78 (R): 2.907 -0.400 -2.483 0.641 0.393 0.323 RESID 79 (T): 4.417 0.501 -2.496 3.789 -1.044 1.001 RESID 80 (V): -1.435 -0.129 -3.044 0.989 -0.024 0.343 RESID 81 (E): -1.265 0.046 -1.889 0.501 0.657 0.260 RESID 82 (Q): -0.017 0.045 -2.286 0.621 -0.052 0.899 RESID 83 (L): 0.291 0.141 -0.837 0.271 0.349 -0.105 RESID 84 (K): 0.970 0.061 -2.572 -0.271 0.129 0.433 RESID 85 (A): -0.220 0.226 -2.045 -0.790 -0.236 0.137 RESID 86 (E): -0.284 0.139 -2.370 -0.638 0.211 -0.083 RESID 87 (S): 1.290 -0.032 -3.557 -0.799 0.060 0.138 RESID 88 (A): 0.197 0.040 -2.986 -1.548 -0.137 0.062 RESID 89 (L): 0.786 -0.230 -2.180 0.698 0.366 -0.079 DATA CS_STAT_INFO N RMS: 2.554 ppm Count: 83 Average Difference: 0.307 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 93 Average Difference: 0.025 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 2.999 ppm Count: 82 Average Difference: 2.830 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 88 Average Difference: -0.102 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 0.845 ppm Count: 83 Average Difference: -0.179 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 83 Average Difference: -0.136 +/- 0.469 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.740 -0.036 RESID 2 (D): C 173.822 173.822 176.711 -2.889 RESID 2 (D): CA 54.130 54.130 53.229 0.901 RESID 2 (D): CB 41.601 41.601 41.864 -0.263 RESID 3 (G): N 109.376 109.376 108.244 1.132 RESID 3 (G): C 172.786 172.786 175.211 -2.425 RESID 3 (G): CA 46.704 46.704 46.266 0.438 RESID 3 (G): H 8.712 8.712 8.782 -0.070 RESID 4 (E): N 120.623 120.623 119.856 0.767 RESID 4 (E): HA 4.207 4.207 4.002 0.205 RESID 4 (E): C 175.198 175.198 177.757 -2.559 RESID 4 (E): CA 58.159 58.159 58.432 -0.273 RESID 4 (E): CB 29.793 29.793 28.151 1.642 RESID 4 (E): H 8.280 8.280 8.356 -0.076 RESID 5 (E): N 121.684 121.684 119.626 2.058 RESID 5 (E): HA 4.173 4.173 4.096 0.077 RESID 5 (E): C 175.720 175.720 178.819 -3.099 RESID 5 (E): CA 58.648 58.648 58.587 0.062 RESID 5 (E): CB 29.819 29.819 29.169 0.650 RESID 5 (E): H 8.254 8.254 7.673 0.581 RESID 6 (V): N 120.195 120.195 119.750 0.445 RESID 6 (V): HA 3.594 3.594 3.662 -0.068 RESID 6 (V): C 174.638 174.638 178.254 -3.616 RESID 6 (V): CA 66.621 66.621 66.318 0.303 RESID 6 (V): CB 32.041 32.041 31.502 0.539 RESID 6 (V): H 8.137 8.137 7.481 0.656 RESID 7 (K): N 118.688 118.688 119.527 -0.839 RESID 7 (K): HA 3.776 3.776 3.934 -0.158 RESID 7 (K): C 175.192 175.192 179.024 -3.832 RESID 7 (K): CA 60.903 60.903 60.119 0.784 RESID 7 (K): CB 32.251 32.251 32.243 0.008 RESID 7 (K): H 8.099 8.099 7.517 0.582 RESID 8 (E): N 117.138 117.138 118.875 -1.737 RESID 8 (E): HA 4.188 4.188 4.122 0.066 RESID 8 (E): C 176.405 176.405 178.944 -2.539 RESID 8 (E): CA 58.635 58.635 59.007 -0.372 RESID 8 (E): CB 29.149 29.149 29.291 -0.142 RESID 8 (E): H 7.875 7.875 7.894 -0.019 RESID 9 (K): N 119.639 119.639 119.682 -0.043 RESID 9 (K): HA 4.072 4.072 4.145 -0.073 RESID 9 (K): C 177.376 177.376 179.249 -1.873 RESID 9 (K): CA 59.994 59.994 59.831 0.163 RESID 9 (K): CB 32.471 32.471 32.650 -0.179 RESID 9 (K): H 8.102 8.102 7.971 0.131 RESID 10 (I): N 119.456 119.456 118.882 0.574 RESID 10 (I): HA 3.713 3.713 3.788 -0.075 RESID 10 (I): C 174.153 174.153 177.814 -3.661 RESID 10 (I): CA 65.549 65.549 64.994 0.555 RESID 10 (I): CB 37.522 37.522 37.906 -0.384 RESID 10 (I): H 8.210 8.210 8.045 0.165 RESID 11 (R): N 121.172 121.172 119.274 1.898 RESID 11 (R): HA 3.608 3.608 4.068 -0.460 RESID 11 (R): C 174.925 174.925 178.456 -3.531 RESID 11 (R): CA 60.617 60.617 58.767 1.850 RESID 11 (R): CB 30.480 30.480 29.392 1.087 RESID 11 (R): H 8.851 8.851 7.902 0.949 RESID 12 (R): N 116.578 116.578 119.161 -2.583 RESID 12 (R): HA 3.935 3.935 4.248 -0.313 RESID 12 (R): C 174.817 174.817 178.208 -3.391 RESID 12 (R): CA 59.162 59.162 57.303 1.859 RESID 12 (R): CB 29.476 29.476 29.586 -0.110 RESID 12 (R): H 8.126 8.126 7.682 0.444 RESID 13 (Y): N 119.994 119.994 122.330 -2.336 RESID 13 (Y): HA 4.047 4.047 4.085 -0.038 RESID 13 (Y): C 175.273 175.273 177.738 -2.465 RESID 13 (Y): CA 61.856 61.856 61.198 0.658 RESID 13 (Y): CB 38.459 38.459 37.633 0.826 RESID 13 (Y): H 7.758 7.758 7.962 -0.204 RESID 14 (I): N 117.754 117.754 119.029 -1.275 RESID 14 (I): HA 3.239 3.239 3.407 -0.168 RESID 14 (I): C 175.425 175.425 177.219 -1.794 RESID 14 (I): CA 65.826 65.826 65.525 0.301 RESID 14 (I): CB 37.782 37.782 37.671 0.111 RESID 14 (I): H 8.464 8.464 8.264 0.200 RESID 15 (M): N 116.173 116.173 117.470 -1.297 RESID 15 (M): HA 3.939 3.939 4.090 -0.151 RESID 15 (M): C 174.676 174.676 177.764 -3.088 RESID 15 (M): CA 59.276 59.276 59.027 0.249 RESID 15 (M): CB 32.885 32.885 32.390 0.495 RESID 15 (M): H 8.265 8.265 7.532 0.733 RESID 16 (E): N 116.398 116.398 117.960 -1.562 RESID 16 (E): HA 3.980 3.980 4.082 -0.102 RESID 16 (E): C 175.158 175.158 178.276 -3.118 RESID 16 (E): CA 58.767 58.767 58.379 0.388 RESID 16 (E): CB 30.078 30.078 29.684 0.394 RESID 16 (E): H 8.619 8.619 7.601 1.018 RESID 17 (D): N 116.973 116.973 117.855 -0.882 RESID 17 (D): HA 4.591 4.591 4.522 0.069 RESID 17 (D): C 174.240 174.240 177.758 -3.518 RESID 17 (D): CA 55.438 55.438 55.593 -0.155 RESID 17 (D): CB 42.657 42.657 41.105 1.552 RESID 17 (D): H 8.119 8.119 7.783 0.336 RESID 18 (L): N 115.667 115.667 119.972 -4.305 RESID 18 (L): HA 4.488 4.488 4.124 0.364 RESID 18 (L): C 175.062 175.062 177.647 -2.585 RESID 18 (L): CA 56.075 56.075 56.567 -0.492 RESID 18 (L): CB 41.096 41.096 42.450 -1.354 RESID 18 (L): H 7.162 7.162 7.198 -0.036 RESID 19 (I): N 120.763 120.763 116.563 4.200 RESID 19 (I): HA 3.979 3.979 4.147 -0.168 RESID 19 (I): C 174.557 174.557 176.208 -1.651 RESID 19 (I): CA 63.809 63.809 61.645 2.164 RESID 19 (I): CB 38.044 38.044 39.433 -1.389 RESID 19 (I): H 8.017 8.017 7.867 0.150 RESID 20 (G): N 108.619 108.619 109.729 -1.110 RESID 20 (G): CA 44.560 44.560 45.499 -0.939 RESID 20 (G): H 8.126 8.126 8.478 -0.352 RESID 21 (P): HA 4.385 4.385 4.554 -0.169 RESID 21 (P): C 174.855 174.855 177.574 -2.719 RESID 21 (P): CA 64.406 64.406 63.667 0.739 RESID 21 (P): CB 32.027 32.027 31.999 0.028 RESID 22 (S): N 114.165 114.165 117.046 -2.881 RESID 22 (S): HA 4.394 4.394 4.450 -0.056 RESID 22 (S): C 171.708 171.708 173.369 -1.661 RESID 22 (S): CA 58.871 58.871 57.667 1.204 RESID 22 (S): CB 63.473 63.473 61.483 1.990 RESID 22 (S): H 8.279 8.279 8.106 0.173 RESID 23 (A): N 125.151 125.151 127.493 -2.342 RESID 23 (A): HA 4.250 4.250 4.552 -0.302 RESID 23 (A): C 174.903 174.903 176.039 -1.136 RESID 23 (A): CA 52.851 52.851 51.721 1.130 RESID 23 (A): CB 19.376 19.376 19.866 -0.490 RESID 23 (A): H 8.040 8.040 7.605 0.435 RESID 24 (K): N 120.823 120.823 122.135 -1.312 RESID 24 (K): HA 4.346 4.346 4.222 0.124 RESID 24 (K): C 174.522 174.522 178.558 -4.036 RESID 24 (K): CA 55.938 55.938 55.770 0.168 RESID 24 (K): CB 33.187 33.187 33.700 -0.513 RESID 24 (K): H 8.306 8.306 8.101 0.205 RESID 25 (E): N 121.186 121.186 121.786 -0.600 RESID 25 (E): HA 4.114 4.114 4.027 0.087 RESID 25 (E): C 173.808 173.808 176.417 -2.609 RESID 25 (E): CA 58.023 58.023 59.277 -1.254 RESID 25 (E): CB 29.769 29.769 29.334 0.435 RESID 25 (E): H 8.569 8.569 9.011 -0.442 RESID 26 (D): N 117.111 117.111 118.206 -1.095 RESID 26 (D): HA 4.569 4.569 4.888 -0.319 RESID 26 (D): C 173.265 173.265 175.458 -2.193 RESID 26 (D): CA 54.061 54.061 53.919 0.142 RESID 26 (D): CB 40.742 40.742 40.853 -0.111 RESID 26 (D): H 8.139 8.139 8.232 -0.093 RESID 27 (E): N 118.932 118.932 120.216 -1.284 RESID 27 (E): HA 4.239 4.239 4.293 -0.054 RESID 27 (E): C 172.838 172.838 175.637 -2.799 RESID 27 (E): CA 56.645 56.645 59.124 -2.479 RESID 27 (E): CB 30.703 30.703 30.867 -0.164 RESID 27 (E): H 7.859 7.859 8.173 -0.314 RESID 28 (L): N 121.726 121.726 118.987 2.739 RESID 28 (L): HA 4.570 4.570 4.337 0.233 RESID 28 (L): C 172.438 172.438 175.246 -2.808 RESID 28 (L): CA 54.503 54.503 54.122 0.381 RESID 28 (L): CB 43.342 43.342 41.122 2.220 RESID 28 (L): H 7.671 7.671 8.028 -0.357 RESID 29 (D): N 126.685 126.685 123.741 2.944 RESID 29 (D): HA 4.822 4.822 4.900 -0.078 RESID 29 (D): C 173.732 173.732 176.964 -3.232 RESID 29 (D): CA 52.855 52.855 52.842 0.013 RESID 29 (D): CB 43.124 43.124 44.236 -1.112 RESID 29 (D): H 8.950 8.950 8.089 0.861 RESID 30 (D): N 120.317 120.317 119.558 0.759 RESID 30 (D): HA 4.247 4.247 4.356 -0.109 RESID 30 (D): C 172.143 172.143 176.477 -4.334 RESID 30 (D): CA 57.352 57.352 56.871 0.481 RESID 30 (D): CB 40.160 40.160 40.977 -0.817 RESID 30 (D): H 8.500 8.500 8.655 -0.155 RESID 31 (Q): N 111.109 111.109 115.739 -4.630 RESID 31 (Q): HA 4.590 4.590 4.638 -0.048 RESID 31 (Q): C 174.343 174.343 175.391 -1.048 RESID 31 (Q): CA 54.437 54.437 54.468 -0.031 RESID 31 (Q): CB 30.038 30.038 28.552 1.486 RESID 31 (Q): H 8.234 8.234 8.264 -0.030 RESID 32 (T): N 123.333 123.333 119.399 3.934 RESID 32 (T): HA 3.856 3.856 4.404 -0.548 RESID 32 (T): CA 62.805 62.805 60.897 1.908 RESID 32 (T): CB 69.907 69.907 68.979 0.928 RESID 32 (T): H 7.663 7.663 7.259 0.404 RESID 33 (P): HA 4.823 4.823 4.638 0.185 RESID 33 (P): C 172.190 172.190 176.990 -4.800 RESID 33 (P): CA 61.670 61.670 62.973 -1.303 RESID 33 (P): CB 29.880 29.880 31.192 -1.312 RESID 34 (L): N 126.562 126.562 123.636 2.926 RESID 34 (L): HA 3.820 3.820 3.631 0.189 RESID 34 (L): C 176.590 176.590 178.552 -1.962 RESID 34 (L): CA 57.808 57.808 58.008 -0.200 RESID 34 (L): CB 42.569 42.569 41.426 1.143 RESID 34 (L): H 7.988 7.988 8.073 -0.085 RESID 35 (L): N 117.687 117.687 118.238 -0.551 RESID 35 (L): HA 4.539 4.539 4.107 0.432 RESID 35 (L): C 178.411 178.411 178.497 -0.086 RESID 35 (L): CA 56.531 56.531 57.833 -1.302 RESID 35 (L): CB 41.338 41.338 41.941 -0.603 RESID 35 (L): H 8.184 8.184 7.449 0.735 RESID 36 (E): N 121.488 121.488 117.749 3.739 RESID 36 (E): HA 4.118 4.118 4.143 -0.025 RESID 36 (E): C 175.984 175.984 178.393 -2.409 RESID 36 (E): CA 59.264 59.264 58.814 0.450 RESID 36 (E): CB 29.608 29.608 28.881 0.727 RESID 36 (E): H 7.857 7.857 8.179 -0.322 RESID 37 (W): N 115.319 115.319 119.895 -4.576 RESID 37 (W): HA 4.950 4.950 4.578 0.372 RESID 37 (W): C 174.270 174.270 177.617 -3.347 RESID 37 (W): CA 56.075 56.075 58.735 -2.660 RESID 37 (W): CB 29.050 29.050 29.000 0.050 RESID 37 (W): H 8.180 8.180 8.152 0.028 RESID 38 (G): N 106.793 106.793 106.160 0.633 RESID 38 (G): C 171.784 171.784 175.287 -3.503 RESID 38 (G): CA 46.275 46.275 45.740 0.534 RESID 38 (G): H 7.704 7.704 7.578 0.126 RESID 39 (I): N 120.597 120.597 114.116 6.481 RESID 39 (I): HA 3.753 3.753 4.144 -0.391 RESID 39 (I): C 174.148 174.148 175.615 -1.467 RESID 39 (I): CA 63.934 63.934 62.281 1.653 RESID 39 (I): CB 38.673 38.673 38.350 0.323 RESID 39 (I): H 7.697 7.697 7.383 0.314 RESID 40 (L): N 115.102 115.102 121.510 -6.408 RESID 40 (L): HA 4.934 4.934 4.480 0.454 RESID 40 (L): C 172.286 172.286 175.873 -3.587 RESID 40 (L): CA 52.249 52.249 53.563 -1.314 RESID 40 (L): CB 43.454 43.454 40.563 2.891 RESID 40 (L): H 7.307 7.307 7.732 -0.425 RESID 41 (N): N 117.306 117.306 120.534 -3.228 RESID 41 (N): HA 4.589 4.589 4.767 -0.178 RESID 41 (N): C 171.807 171.807 175.373 -3.566 RESID 41 (N): CA 52.017 52.017 52.937 -0.920 RESID 41 (N): CB 39.872 39.872 40.659 -0.787 RESID 41 (N): H 8.466 8.466 8.339 0.127 RESID 42 (S): N 113.236 113.236 116.373 -3.137 RESID 42 (S): HA 4.116 4.116 4.225 -0.109 RESID 42 (S): C 171.631 171.631 176.402 -4.771 RESID 42 (S): CA 60.951 60.951 60.940 0.011 RESID 42 (S): CB 65.868 65.868 63.014 2.854 RESID 42 (S): H 9.138 9.138 8.768 0.370 RESID 43 (M): N 118.797 118.797 118.910 -0.113 RESID 43 (M): HA 4.467 4.467 4.391 0.076 RESID 43 (M): CA 57.429 57.429 57.703 -0.274 RESID 43 (M): CB 32.494 32.494 32.127 0.367 RESID 43 (M): H 8.292 8.292 8.199 0.093 RESID 44 (N): N 117.701 117.701 116.427 1.274 RESID 44 (N): HA 4.686 4.686 4.666 0.020 RESID 44 (N): C 175.889 175.889 176.916 -1.027 RESID 44 (N): CA 53.826 53.826 54.727 -0.901 RESID 44 (N): CB 38.484 38.484 38.605 -0.121 RESID 44 (N): H 8.299 8.299 7.781 0.518 RESID 45 (I): N 122.124 122.124 121.438 0.686 RESID 45 (I): HA 3.783 3.783 3.830 -0.047 RESID 45 (I): C 174.370 174.370 176.633 -2.263 RESID 45 (I): CA 64.892 64.892 63.445 1.447 RESID 45 (I): CB 37.778 37.778 38.138 -0.360 RESID 45 (I): H 8.417 8.417 7.946 0.471 RESID 46 (V): N 120.176 120.176 115.404 4.772 RESID 46 (V): HA 3.714 3.714 3.882 -0.168 RESID 46 (V): C 175.129 175.129 177.267 -2.138 RESID 46 (V): CA 66.227 66.227 65.390 0.837 RESID 46 (V): CB 31.294 31.294 30.655 0.639 RESID 46 (V): H 7.394 7.394 7.845 -0.451 RESID 47 (K): N 118.640 118.640 119.398 -0.758 RESID 47 (K): HA 4.005 4.005 4.234 -0.229 RESID 47 (K): CA 60.033 60.033 58.613 1.420 RESID 47 (K): CB 32.093 32.093 31.785 0.308 RESID 47 (K): H 7.221 7.221 7.410 -0.189 RESID 48 (L): N 119.812 119.812 120.586 -0.774 RESID 48 (L): HA 4.261 4.261 4.269 -0.008 RESID 48 (L): C 175.105 175.105 178.852 -3.747 RESID 48 (L): CA 57.717 57.717 57.732 -0.015 RESID 48 (L): CB 41.683 41.683 41.906 -0.223 RESID 48 (L): H 7.812 7.812 7.340 0.472 RESID 49 (M): N 118.031 118.031 118.121 -0.090 RESID 49 (M): HA 3.919 3.919 4.059 -0.140 RESID 49 (M): C 176.673 176.673 178.921 -2.248 RESID 49 (M): CA 60.304 60.304 59.602 0.702 RESID 49 (M): CB 33.071 33.071 32.360 0.711 RESID 49 (M): H 8.583 8.583 8.062 0.521 RESID 50 (V): N 122.370 122.370 116.091 6.279 RESID 50 (V): HA 3.497 3.497 3.760 -0.263 RESID 50 (V): C 173.639 173.639 177.191 -3.552 RESID 50 (V): CA 67.182 67.182 66.150 1.032 RESID 50 (V): CB 31.551 31.551 30.959 0.592 RESID 50 (V): H 8.246 8.246 7.799 0.447 RESID 51 (Y): N 121.444 121.444 121.196 0.248 RESID 51 (Y): HA 4.110 4.110 3.961 0.149 RESID 51 (Y): C 174.688 174.688 177.126 -2.438 RESID 51 (Y): CA 61.795 61.795 61.683 0.112 RESID 51 (Y): CB 38.036 38.036 38.149 -0.113 RESID 51 (Y): H 7.774 7.774 7.248 0.526 RESID 52 (I): N 118.347 118.347 118.888 -0.541 RESID 52 (I): HA 3.283 3.283 3.664 -0.381 RESID 52 (I): C 175.421 175.421 177.984 -2.563 RESID 52 (I): CA 65.477 65.477 64.226 1.251 RESID 52 (I): CB 38.703 38.703 37.494 1.209 RESID 52 (I): H 8.388 8.388 8.431 -0.043 RESID 53 (R): N 121.323 121.323 119.184 2.139 RESID 53 (R): HA 3.920 3.920 4.046 -0.126 RESID 53 (R): C 176.463 176.463 177.611 -1.148 RESID 53 (R): CA 59.458 59.458 59.563 -0.105 RESID 53 (R): CB 30.296 30.296 30.090 0.205 RESID 53 (R): H 7.831 7.831 7.929 -0.098 RESID 54 (D): N 119.945 119.945 118.968 0.977 RESID 54 (D): HA 4.319 4.319 4.494 -0.175 RESID 54 (D): C 175.314 175.314 177.745 -2.431 RESID 54 (D): CA 57.126 57.126 56.466 0.660 RESID 54 (D): CB 40.074 40.074 41.289 -1.215 RESID 54 (D): H 8.760 8.760 7.648 1.112 RESID 55 (E): N 117.530 117.530 118.806 -1.276 RESID 55 (E): HA 4.239 4.239 3.961 0.278 RESID 55 (E): C 175.224 175.224 177.603 -2.379 RESID 55 (E): CA 56.852 56.852 57.626 -0.774 RESID 55 (E): CB 29.329 29.329 29.681 -0.352 RESID 55 (E): H 8.701 8.701 8.209 0.492 RESID 56 (M): N 113.874 113.874 115.679 -1.805 RESID 56 (M): HA 4.566 4.566 4.462 0.104 RESID 56 (M): C 173.968 173.968 177.200 -3.232 RESID 56 (M): CA 55.539 55.539 54.731 0.808 RESID 56 (M): CB 34.094 34.094 34.015 0.079 RESID 56 (M): H 7.464 7.464 7.526 -0.062 RESID 57 (G): N 107.900 107.900 107.259 0.641 RESID 57 (G): C 171.496 171.496 173.932 -2.436 RESID 57 (G): CA 46.561 46.561 45.287 1.274 RESID 57 (G): H 7.291 7.291 7.931 -0.640 RESID 58 (V): N 117.126 117.126 120.560 -3.434 RESID 58 (V): HA 4.283 4.283 4.209 0.074 RESID 58 (V): C 171.116 171.116 174.844 -3.728 RESID 58 (V): CA 60.487 60.487 60.888 -0.401 RESID 58 (V): CB 34.837 34.837 33.319 1.518 RESID 58 (V): H 6.970 6.970 7.640 -0.670 RESID 59 (S): N 122.188 122.188 122.153 0.035 RESID 59 (S): HA 4.432 4.432 4.427 0.005 RESID 59 (S): C 170.766 170.766 174.659 -3.893 RESID 59 (S): CA 56.563 56.563 57.577 -1.014 RESID 59 (S): CB 63.106 63.106 64.110 -1.004 RESID 59 (S): H 8.609 8.609 8.332 0.277 RESID 60 (I): N 128.230 128.230 124.874 3.356 RESID 60 (I): HA 4.033 4.033 4.319 -0.286 RESID 60 (I): CA 58.127 58.127 58.819 -0.692 RESID 60 (I): CB 38.217 38.217 37.633 0.584 RESID 60 (I): H 8.257 8.257 8.316 -0.059 RESID 61 (P): HA 4.501 4.501 4.797 -0.296 RESID 61 (P): CA 62.352 62.352 62.093 0.259 RESID 61 (P): CB 32.469 32.469 33.105 -0.636 RESID 62 (S): HA 4.058 4.058 4.213 -0.155 RESID 62 (S): C 173.269 173.269 175.790 -2.521 RESID 62 (S): CA 61.511 61.511 60.886 0.625 RESID 62 (S): CB 62.646 62.646 62.676 -0.030 RESID 63 (T): N 110.178 110.178 115.650 -5.472 RESID 63 (T): HA 4.066 4.066 4.184 -0.118 RESID 63 (T): C 172.917 172.917 174.884 -1.967 RESID 63 (T): CA 63.007 63.007 63.958 -0.951 RESID 63 (T): CB 69.323 69.323 68.797 0.525 RESID 63 (T): H 7.307 7.307 8.078 -0.771 RESID 64 (H): N 121.862 121.862 117.185 4.677 RESID 64 (H): HA 4.495 4.495 4.134 0.361 RESID 64 (H): C 171.495 171.495 174.468 -2.973 RESID 64 (H): CA 56.203 56.203 55.813 0.390 RESID 64 (H): CB 29.814 29.814 30.472 -0.658 RESID 64 (H): H 8.132 8.132 7.753 0.379 RESID 65 (I): N 118.536 118.536 121.602 -3.066 RESID 65 (I): HA 4.165 4.165 4.465 -0.300 RESID 65 (I): C 172.049 172.049 175.077 -3.028 RESID 65 (I): CA 60.576 60.576 61.065 -0.489 RESID 65 (I): CB 35.561 35.561 37.392 -1.831 RESID 65 (I): H 7.223 7.223 7.057 0.166 RESID 66 (T): N 114.529 114.529 121.467 -6.938 RESID 66 (T): HA 4.635 4.635 4.570 0.065 RESID 66 (T): C 172.176 172.176 175.492 -3.316 RESID 66 (T): CA 59.827 59.827 60.645 -0.818 RESID 66 (T): CB 70.679 70.679 71.902 -1.223 RESID 66 (T): H 7.943 7.943 7.846 0.097 RESID 67 (G): N 109.454 109.454 109.579 -0.125 RESID 67 (G): C 172.080 172.080 174.621 -2.541 RESID 67 (G): CA 47.245 47.245 47.127 0.118 RESID 67 (G): H 8.736 8.736 8.737 -0.001 RESID 68 (K): N 118.551 118.551 118.420 0.131 RESID 68 (K): HA 3.851 3.851 4.116 -0.265 RESID 68 (K): C 174.455 174.455 177.835 -3.380 RESID 68 (K): CA 58.697 58.697 58.090 0.607 RESID 68 (K): CB 32.350 32.350 31.901 0.449 RESID 68 (K): H 7.968 7.968 8.416 -0.448 RESID 69 (Y): N 115.203 115.203 117.381 -2.178 RESID 69 (Y): HA 4.213 4.213 4.352 -0.139 RESID 69 (Y): C 171.772 171.772 176.475 -4.703 RESID 69 (Y): CA 59.212 59.212 60.528 -1.316 RESID 69 (Y): CB 38.555 38.555 39.389 -0.834 RESID 69 (Y): H 6.826 6.826 7.790 -0.964 RESID 70 (F): N 112.140 112.140 114.027 -1.887 RESID 70 (F): HA 4.629 4.629 4.674 -0.045 RESID 70 (F): C 171.998 171.998 176.366 -4.368 RESID 70 (F): CA 57.245 57.245 58.022 -0.777 RESID 70 (F): CB 40.329 40.329 38.820 1.509 RESID 70 (F): H 7.327 7.327 7.848 -0.521 RESID 71 (K): N 113.603 113.603 120.871 -7.268 RESID 71 (K): HA 3.875 3.875 4.133 -0.258 RESID 71 (K): C 172.963 172.963 175.294 -2.331 RESID 71 (K): CA 59.667 59.667 58.999 0.668 RESID 71 (K): CB 33.074 33.074 33.136 -0.062 RESID 71 (K): H 6.925 6.925 8.113 -1.188 RESID 72 (D): N 110.434 110.434 115.747 -5.313 RESID 72 (D): HA 4.441 4.441 5.160 -0.719 RESID 72 (D): C 172.750 172.750 176.935 -4.185 RESID 72 (D): CA 52.378 52.378 52.694 -0.316 RESID 72 (D): CB 42.426 42.426 44.728 -2.302 RESID 72 (D): H 7.363 7.363 7.649 -0.286 RESID 73 (L): N 120.273 120.273 122.156 -1.883 RESID 73 (L): HA 3.920 3.920 4.095 -0.175 RESID 73 (L): C 176.648 176.648 177.835 -1.187 RESID 73 (L): CA 58.120 58.120 57.409 0.711 RESID 73 (L): CB 42.574 42.574 42.030 0.544 RESID 73 (L): H 9.983 9.983 8.262 1.721 RESID 74 (N): N 119.506 119.506 118.451 1.055 RESID 74 (N): HA 4.405 4.405 4.249 0.156 RESID 74 (N): C 174.659 174.659 177.269 -2.610 RESID 74 (N): CA 56.287 56.287 56.929 -0.642 RESID 74 (N): CB 37.579 37.579 37.874 -0.295 RESID 74 (N): H 7.893 7.893 8.219 -0.326 RESID 75 (A): N 125.068 125.068 122.222 2.846 RESID 75 (A): HA 4.097 4.097 4.064 0.033 RESID 75 (A): C 177.809 177.809 179.915 -2.106 RESID 75 (A): CA 55.365 55.365 54.587 0.778 RESID 75 (A): CB 18.572 18.572 18.164 0.408 RESID 75 (A): H 8.951 8.951 8.055 0.896 RESID 76 (I): N 119.561 119.561 118.362 1.199 RESID 76 (I): HA 3.615 3.615 3.385 0.230 RESID 76 (I): C 175.344 175.344 178.044 -2.700 RESID 76 (I): CA 65.272 65.272 65.006 0.266 RESID 76 (I): CB 39.056 39.056 37.805 1.251 RESID 76 (I): H 8.386 8.386 7.826 0.560 RESID 77 (S): N 114.090 114.090 115.170 -1.080 RESID 77 (S): HA 3.878 3.878 4.215 -0.337 RESID 77 (S): C 173.592 173.592 176.531 -2.939 RESID 77 (S): CA 62.733 62.733 61.350 1.383 RESID 77 (S): CB 62.864 62.864 63.214 -0.350 RESID 77 (S): H 8.250 8.250 8.055 0.195 RESID 78 (R): N 121.670 121.670 119.535 2.135 RESID 78 (R): HA 4.129 4.129 4.294 -0.165 RESID 78 (R): C 176.111 176.111 178.410 -2.299 RESID 78 (R): CA 59.328 59.328 59.077 0.251 RESID 78 (R): CB 29.814 29.814 29.425 0.389 RESID 78 (R): H 8.086 8.086 8.141 -0.055 RESID 79 (T): N 118.928 118.928 114.663 4.265 RESID 79 (T): HA 4.525 4.525 4.242 0.283 RESID 79 (T): C 173.364 173.364 176.014 -2.650 RESID 79 (T): CA 68.289 68.289 65.337 2.952 RESID 79 (T): CB 67.268 67.268 68.865 -1.597 RESID 79 (T): H 8.351 8.351 7.457 0.894 RESID 80 (V): N 120.643 120.643 121.172 -0.529 RESID 80 (V): HA 3.339 3.339 3.659 -0.320 RESID 80 (V): C 174.438 174.438 178.133 -3.695 RESID 80 (V): CA 67.603 67.603 66.499 1.104 RESID 80 (V): CB 31.532 31.532 31.125 0.407 RESID 80 (V): H 8.242 8.242 7.491 0.751 RESID 81 (E): N 118.067 118.067 119.116 -1.049 RESID 81 (E): HA 3.943 3.943 3.998 -0.055 RESID 81 (E): C 176.961 176.961 178.753 -1.792 RESID 81 (E): CA 59.974 59.974 59.219 0.755 RESID 81 (E): CB 29.817 29.817 29.165 0.652 RESID 81 (E): H 8.296 8.296 7.898 0.398 RESID 82 (Q): N 119.947 119.947 119.095 0.852 RESID 82 (Q): HA 4.110 4.110 4.209 -0.099 RESID 82 (Q): C 176.023 176.023 178.048 -2.025 RESID 82 (Q): CA 58.991 58.991 57.887 1.104 RESID 82 (Q): CB 28.136 28.136 28.693 -0.557 RESID 82 (Q): H 8.444 8.444 7.597 0.847 RESID 83 (L): N 119.916 119.916 120.639 -0.723 RESID 83 (L): HA 4.075 4.075 4.019 0.056 RESID 83 (L): C 177.753 177.753 178.573 -0.820 RESID 83 (L): CA 57.453 57.453 56.997 0.456 RESID 83 (L): CB 41.673 41.673 41.596 0.077 RESID 83 (L): H 8.149 8.149 8.374 -0.225 RESID 84 (K): N 121.059 121.059 120.187 0.872 RESID 84 (K): HA 3.951 3.951 3.966 -0.015 RESID 84 (K): C 176.055 176.055 177.483 -1.428 RESID 84 (K): CA 59.328 59.328 58.962 0.366 RESID 84 (K): CB 32.291 32.291 32.294 -0.003 RESID 84 (K): H 8.373 8.373 7.992 0.381 RESID 85 (A): N 122.134 122.134 120.897 1.237 RESID 85 (A): HA 4.188 4.188 4.300 -0.112 RESID 85 (A): C 177.240 177.240 179.205 -1.965 RESID 85 (A): CA 54.423 54.423 53.996 0.427 RESID 85 (A): CB 18.193 18.193 19.349 -1.156 RESID 85 (A): H 7.854 7.854 7.271 0.583 RESID 86 (E): N 117.813 117.813 118.959 -1.146 RESID 86 (E): HA 4.115 4.115 3.929 0.186 RESID 86 (E): C 175.547 175.547 179.120 -3.573 RESID 86 (E): CA 58.199 58.199 59.453 -1.254 RESID 86 (E): CB 29.841 29.841 29.624 0.217 RESID 86 (E): H 8.059 8.059 8.248 -0.189 RESID 87 (S): N 114.771 114.771 114.630 0.141 RESID 87 (S): HA 4.362 4.362 4.256 0.106 RESID 87 (S): C 172.405 172.405 175.393 -2.988 RESID 87 (S): CA 59.806 59.806 60.874 -1.068 RESID 87 (S): CB 63.528 63.528 62.680 0.848 RESID 87 (S): H 7.908 7.908 7.996 -0.088 RESID 88 (A): N 124.277 124.277 123.827 0.450 RESID 88 (A): HA 4.284 4.284 4.148 0.136 RESID 88 (A): C 175.489 175.489 179.044 -3.555 RESID 88 (A): CA 53.087 53.087 53.846 -0.759 RESID 88 (A): CB 18.792 18.792 18.965 -0.173 RESID 88 (A): H 7.812 7.812 7.367 0.445 RESID 89 (L): N 119.411 119.411 118.666 0.745 RESID 89 (L): HA 4.219 4.219 4.162 0.057 RESID 89 (L): C 175.025 175.025 177.923 -2.898 RESID 89 (L): CA 55.608 55.608 55.898 -0.290 RESID 89 (L): CB 42.213 42.213 42.141 0.072 RESID 89 (L): H 7.769 7.769 7.900 -0.131 N HA C CA CB H RESID 3 (G): 1.132 ----- -2.425 0.438 ----- -0.070 RESID 4 (E): 0.767 0.205 -2.559 -0.273 1.642 -0.076 RESID 5 (E): 2.058 0.077 -3.099 0.062 0.650 0.581 RESID 6 (V): 0.445 -0.068 -3.616 0.303 0.539 0.656 RESID 7 (K): -0.839 -0.158 -3.832 0.784 0.008 0.582 RESID 8 (E): -1.737 0.066 -2.539 -0.372 -0.142 -0.019 RESID 9 (K): -0.043 -0.073 -1.873 0.163 -0.179 0.131 RESID 10 (I): 0.574 -0.075 -3.661 0.555 -0.384 0.165 RESID 11 (R): 1.898 -0.460 -3.531 1.850 1.087 0.949 RESID 12 (R): -2.583 -0.313 -3.391 1.859 -0.110 0.444 RESID 13 (Y): -2.336 -0.038 -2.465 0.658 0.826 -0.204 RESID 14 (I): -1.275 -0.168 -1.794 0.301 0.111 0.200 RESID 15 (M): -1.297 -0.151 -3.088 0.249 0.495 0.733 RESID 16 (E): -1.562 -0.102 -3.118 0.388 0.394 1.018 RESID 17 (D): -0.882 0.069 -3.518 -0.155 1.552 0.336 RESID 18 (L): -4.305 0.364 -2.585 -0.492 -1.354 -0.036 RESID 19 (I): 4.200 -0.168 -1.651 2.164 -1.389 0.150 RESID 20 (G): -1.110 ----- ----- -0.939 ----- -0.352 RESID 21 (P): ----- -0.169 -2.719 0.739 0.028 ----- RESID 22 (S): -2.881 -0.056 -1.661 1.204 1.990 0.173 RESID 23 (A): -2.342 -0.302 -1.136 1.130 -0.490 0.435 RESID 24 (K): -1.312 0.124 -4.036 0.168 -0.513 0.205 RESID 25 (E): -0.600 0.087 -2.609 -1.254 0.435 -0.442 RESID 26 (D): -1.095 -0.319 -2.193 0.142 -0.111 -0.093 RESID 27 (E): -1.284 -0.054 -2.799 -2.479 -0.164 -0.314 RESID 28 (L): 2.739 0.233 -2.808 0.381 2.220 -0.357 RESID 29 (D): 2.944 -0.078 -3.232 0.013 -1.112 0.861 RESID 30 (D): 0.759 -0.109 -4.334 0.481 -0.817 -0.155 RESID 31 (Q): -4.630 -0.048 -1.048 -0.031 1.486 -0.030 RESID 32 (T): 3.934 -0.548 ----- 1.908 0.928 0.404 RESID 33 (P): ----- 0.185 -4.800 -1.303 -1.312 ----- RESID 34 (L): 2.926 0.189 -1.962 -0.200 1.143 -0.085 RESID 35 (L): -0.551 0.432 -0.086 -1.302 -0.603 0.735 RESID 36 (E): 3.739 -0.025 -2.409 0.450 0.727 -0.322 RESID 37 (W): -4.576 0.372 -3.347 -2.660 0.050 0.028 RESID 38 (G): 0.633 ----- -3.503 0.534 ----- 0.126 RESID 39 (I): 6.481 -0.391 -1.467 1.653 0.323 0.314 RESID 40 (L): -6.408 0.454 -3.587 -1.314 2.891 -0.425 RESID 41 (N): -3.228 -0.178 -3.566 -0.920 -0.787 0.127 RESID 42 (S): -3.137 -0.109 -4.771 0.011 2.854 0.370 RESID 43 (M): -0.113 0.076 ----- -0.274 0.367 0.093 RESID 44 (N): 1.274 0.020 -1.027 -0.901 -0.121 0.518 RESID 45 (I): 0.686 -0.047 -2.263 1.447 -0.360 0.471 RESID 46 (V): 4.772 -0.168 -2.138 0.837 0.639 -0.451 RESID 47 (K): -0.758 -0.229 ----- 1.420 0.308 -0.189 RESID 48 (L): -0.774 -0.008 -3.747 -0.015 -0.223 0.472 RESID 49 (M): -0.090 -0.140 -2.248 0.702 0.711 0.521 RESID 50 (V): 6.279 -0.263 -3.552 1.032 0.592 0.447 RESID 51 (Y): 0.248 0.149 -2.438 0.112 -0.113 0.526 RESID 52 (I): -0.541 -0.381 -2.563 1.251 1.209 -0.043 RESID 53 (R): 2.139 -0.126 -1.148 -0.105 0.205 -0.098 RESID 54 (D): 0.977 -0.175 -2.431 0.660 -1.215 1.112 RESID 55 (E): -1.276 0.278 -2.379 -0.774 -0.352 0.492 RESID 56 (M): -1.805 0.104 -3.232 0.808 0.079 -0.062 RESID 57 (G): 0.641 ----- -2.436 1.274 ----- -0.640 RESID 58 (V): -3.434 0.074 -3.728 -0.401 1.518 -0.670 RESID 59 (S): 0.035 0.005 -3.893 -1.014 -1.004 0.277 RESID 60 (I): 3.356 -0.286 ----- -0.692 0.584 -0.059 RESID 61 (P): ----- -0.296 ----- 0.259 -0.636 ----- RESID 62 (S): ----- -0.155 -2.521 0.625 -0.030 ----- RESID 63 (T): -5.472 -0.118 -1.967 -0.951 0.525 -0.771 RESID 64 (H): 4.677 0.361 -2.973 0.390 -0.658 0.379 RESID 65 (I): -3.066 -0.300 -3.028 -0.489 -1.831 0.166 RESID 66 (T): -6.938 0.065 -3.316 -0.818 -1.223 0.097 RESID 67 (G): -0.125 ----- -2.541 0.118 ----- -0.001 RESID 68 (K): 0.131 -0.265 -3.380 0.607 0.449 -0.448 RESID 69 (Y): -2.178 -0.139 -4.703 -1.316 -0.834 -0.964 RESID 70 (F): -1.887 -0.045 -4.368 -0.777 1.509 -0.521 RESID 71 (K): -7.268 -0.258 -2.331 0.668 -0.062 -1.188 RESID 72 (D): -5.313 -0.719 -4.185 -0.316 -2.302 -0.286 RESID 73 (L): -1.883 -0.175 -1.187 0.711 0.544 1.721 RESID 74 (N): 1.055 0.156 -2.610 -0.642 -0.295 -0.326 RESID 75 (A): 2.846 0.033 -2.106 0.778 0.408 0.896 RESID 76 (I): 1.199 0.230 -2.700 0.266 1.251 0.560 RESID 77 (S): -1.080 -0.337 -2.939 1.383 -0.350 0.195 RESID 78 (R): 2.135 -0.165 -2.299 0.251 0.389 -0.055 RESID 79 (T): 4.265 0.283 -2.650 2.952 -1.597 0.894 RESID 80 (V): -0.529 -0.320 -3.695 1.104 0.407 0.751 RESID 81 (E): -1.049 -0.055 -1.792 0.755 0.652 0.398 RESID 82 (Q): 0.852 -0.099 -2.025 1.104 -0.557 0.847 RESID 83 (L): -0.723 0.056 -0.820 0.456 0.077 -0.225 RESID 84 (K): 0.872 -0.015 -1.428 0.366 -0.003 0.381 RESID 85 (A): 1.237 -0.112 -1.965 0.427 -1.156 0.583 RESID 86 (E): -1.146 0.186 -3.573 -1.254 0.217 -0.189 RESID 87 (S): 0.141 0.106 -2.988 -1.068 0.848 -0.088 RESID 88 (A): 0.450 0.136 -3.555 -0.759 -0.173 0.445 RESID 89 (L): 0.745 0.057 -2.898 -0.290 0.072 -0.131 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 83 Average Difference: 0.256 +/- 2.768 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 93 Average Difference: 0.038 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 2.908 ppm Count: 82 Average Difference: 2.750 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 88 Average Difference: -0.178 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 83 Average Difference: -0.134 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 83 Average Difference: -0.152 +/- 0.495 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.776 -0.072 RESID 2 (D): C 173.822 173.822 174.568 -0.746 RESID 2 (D): CA 54.130 54.130 53.791 0.339 RESID 2 (D): CB 41.601 41.601 42.816 -1.215 RESID 3 (G): N 109.376 109.376 106.592 2.784 RESID 3 (G): C 172.786 172.786 175.518 -2.732 RESID 3 (G): CA 46.704 46.704 45.578 1.125 RESID 3 (G): H 8.712 8.712 8.419 0.293 RESID 4 (E): N 120.623 120.623 120.261 0.362 RESID 4 (E): HA 4.207 4.207 4.098 0.109 RESID 4 (E): C 175.198 175.198 178.216 -3.018 RESID 4 (E): CA 58.159 58.159 58.491 -0.332 RESID 4 (E): CB 29.793 29.793 29.391 0.402 RESID 4 (E): H 8.280 8.280 8.673 -0.393 RESID 5 (E): N 121.684 121.684 119.885 1.799 RESID 5 (E): HA 4.173 4.173 4.326 -0.153 RESID 5 (E): C 175.720 175.720 178.388 -2.668 RESID 5 (E): CA 58.648 58.648 59.093 -0.445 RESID 5 (E): CB 29.819 29.819 29.266 0.553 RESID 5 (E): H 8.254 8.254 8.448 -0.194 RESID 6 (V): N 120.195 120.195 120.019 0.176 RESID 6 (V): HA 3.594 3.594 3.588 0.006 RESID 6 (V): C 174.638 174.638 178.376 -3.738 RESID 6 (V): CA 66.621 66.621 66.321 0.300 RESID 6 (V): CB 32.041 32.041 31.654 0.387 RESID 6 (V): H 8.137 8.137 7.989 0.148 RESID 7 (K): N 118.688 118.688 118.625 0.063 RESID 7 (K): HA 3.776 3.776 3.976 -0.200 RESID 7 (K): C 175.192 175.192 178.691 -3.499 RESID 7 (K): CA 60.903 60.903 60.210 0.693 RESID 7 (K): CB 32.251 32.251 32.086 0.165 RESID 7 (K): H 8.099 8.099 7.565 0.534 RESID 8 (E): N 117.138 117.138 118.036 -0.898 RESID 8 (E): HA 4.188 4.188 4.077 0.111 RESID 8 (E): C 176.405 176.405 178.677 -2.272 RESID 8 (E): CA 58.635 58.635 59.032 -0.397 RESID 8 (E): CB 29.149 29.149 29.017 0.132 RESID 8 (E): H 7.875 7.875 7.933 -0.058 RESID 9 (K): N 119.639 119.639 120.891 -1.252 RESID 9 (K): HA 4.072 4.072 4.223 -0.151 RESID 9 (K): C 177.376 177.376 178.924 -1.548 RESID 9 (K): CA 59.994 59.994 59.699 0.295 RESID 9 (K): CB 32.471 32.471 32.780 -0.309 RESID 9 (K): H 8.102 8.102 7.942 0.160 RESID 10 (I): N 119.456 119.456 119.236 0.220 RESID 10 (I): HA 3.713 3.713 3.697 0.016 RESID 10 (I): C 174.153 174.153 178.000 -3.847 RESID 10 (I): CA 65.549 65.549 64.855 0.694 RESID 10 (I): CB 37.522 37.522 37.951 -0.429 RESID 10 (I): H 8.210 8.210 7.963 0.247 RESID 11 (R): N 121.172 121.172 119.534 1.638 RESID 11 (R): HA 3.608 3.608 4.039 -0.431 RESID 11 (R): C 174.925 174.925 178.250 -3.325 RESID 11 (R): CA 60.617 60.617 58.815 1.802 RESID 11 (R): CB 30.480 30.480 29.144 1.336 RESID 11 (R): H 8.851 8.851 8.403 0.448 RESID 12 (R): N 116.578 116.578 120.369 -3.791 RESID 12 (R): HA 3.935 3.935 4.092 -0.157 RESID 12 (R): C 174.817 174.817 178.494 -3.677 RESID 12 (R): CA 59.162 59.162 58.621 0.541 RESID 12 (R): CB 29.476 29.476 29.384 0.092 RESID 12 (R): H 8.126 8.126 7.539 0.587 RESID 13 (Y): N 119.994 119.994 120.493 -0.499 RESID 13 (Y): HA 4.047 4.047 4.131 -0.084 RESID 13 (Y): C 175.273 175.273 177.728 -2.455 RESID 13 (Y): CA 61.856 61.856 60.999 0.857 RESID 13 (Y): CB 38.459 38.459 37.767 0.692 RESID 13 (Y): H 7.758 7.758 7.691 0.067 RESID 14 (I): N 117.754 117.754 119.808 -2.054 RESID 14 (I): HA 3.239 3.239 3.464 -0.225 RESID 14 (I): C 175.425 175.425 177.280 -1.855 RESID 14 (I): CA 65.826 65.826 65.406 0.420 RESID 14 (I): CB 37.782 37.782 37.656 0.127 RESID 14 (I): H 8.464 8.464 7.628 0.836 RESID 15 (M): N 116.173 116.173 117.173 -1.000 RESID 15 (M): HA 3.939 3.939 4.181 -0.242 RESID 15 (M): C 174.676 174.676 177.853 -3.177 RESID 15 (M): CA 59.276 59.276 58.997 0.279 RESID 15 (M): CB 32.885 32.885 32.431 0.454 RESID 15 (M): H 8.265 8.265 7.582 0.683 RESID 16 (E): N 116.398 116.398 118.712 -2.314 RESID 16 (E): HA 3.980 3.980 4.102 -0.122 RESID 16 (E): C 175.158 175.158 178.264 -3.106 RESID 16 (E): CA 58.767 58.767 58.660 0.107 RESID 16 (E): CB 30.078 30.078 29.755 0.323 RESID 16 (E): H 8.619 8.619 7.688 0.931 RESID 17 (D): N 116.973 116.973 117.588 -0.615 RESID 17 (D): HA 4.591 4.591 4.511 0.080 RESID 17 (D): C 174.240 174.240 177.967 -3.727 RESID 17 (D): CA 55.438 55.438 55.603 -0.166 RESID 17 (D): CB 42.657 42.657 41.465 1.192 RESID 17 (D): H 8.119 8.119 7.719 0.400 RESID 18 (L): N 115.667 115.667 119.220 -3.553 RESID 18 (L): HA 4.488 4.488 4.264 0.224 RESID 18 (L): C 175.062 175.062 177.655 -2.593 RESID 18 (L): CA 56.075 56.075 56.319 -0.244 RESID 18 (L): CB 41.096 41.096 42.933 -1.837 RESID 18 (L): H 7.162 7.162 7.207 -0.045 RESID 19 (I): N 120.763 120.763 116.199 4.564 RESID 19 (I): HA 3.979 3.979 4.357 -0.378 RESID 19 (I): C 174.557 174.557 175.701 -1.144 RESID 19 (I): CA 63.809 63.809 60.823 2.986 RESID 19 (I): CB 38.044 38.044 40.915 -2.871 RESID 19 (I): H 8.017 8.017 7.916 0.101 RESID 20 (G): N 108.619 108.619 109.597 -0.978 RESID 20 (G): CA 44.560 44.560 44.953 -0.393 RESID 20 (G): H 8.126 8.126 8.447 -0.320 RESID 21 (P): HA 4.385 4.385 4.502 -0.117 RESID 21 (P): C 174.855 174.855 176.909 -2.054 RESID 21 (P): CA 64.406 64.406 63.849 0.557 RESID 21 (P): CB 32.027 32.027 31.984 0.043 RESID 22 (S): N 114.165 114.165 113.058 1.107 RESID 22 (S): HA 4.394 4.394 4.407 -0.013 RESID 22 (S): C 171.708 171.708 174.476 -2.768 RESID 22 (S): CA 58.871 58.871 57.951 0.920 RESID 22 (S): CB 63.473 63.473 62.920 0.553 RESID 22 (S): H 8.279 8.279 7.898 0.381 RESID 23 (A): N 125.151 125.151 124.059 1.092 RESID 23 (A): HA 4.250 4.250 4.600 -0.350 RESID 23 (A): C 174.903 174.903 175.768 -0.865 RESID 23 (A): CA 52.851 52.851 51.149 1.702 RESID 23 (A): CB 19.376 19.376 19.132 0.244 RESID 23 (A): H 8.040 8.040 7.303 0.737 RESID 24 (K): N 120.823 120.823 121.300 -0.477 RESID 24 (K): HA 4.346 4.346 4.222 0.124 RESID 24 (K): C 174.522 174.522 178.301 -3.779 RESID 24 (K): CA 55.938 55.938 55.737 0.201 RESID 24 (K): CB 33.187 33.187 33.185 0.002 RESID 24 (K): H 8.306 8.306 7.993 0.313 RESID 25 (E): N 121.186 121.186 120.935 0.251 RESID 25 (E): HA 4.114 4.114 4.060 0.054 RESID 25 (E): C 173.808 173.808 176.336 -2.528 RESID 25 (E): CA 58.023 58.023 59.484 -1.461 RESID 25 (E): CB 29.769 29.769 29.616 0.153 RESID 25 (E): H 8.569 8.569 8.802 -0.233 RESID 26 (D): N 117.111 117.111 114.847 2.264 RESID 26 (D): HA 4.569 4.569 4.807 -0.238 RESID 26 (D): C 173.265 173.265 175.629 -2.364 RESID 26 (D): CA 54.061 54.061 53.763 0.298 RESID 26 (D): CB 40.742 40.742 40.911 -0.169 RESID 26 (D): H 8.139 8.139 8.156 -0.017 RESID 27 (E): N 118.932 118.932 119.950 -1.018 RESID 27 (E): HA 4.239 4.239 4.468 -0.229 RESID 27 (E): C 172.838 172.838 176.548 -3.710 RESID 27 (E): CA 56.645 56.645 57.493 -0.848 RESID 27 (E): CB 30.703 30.703 30.883 -0.180 RESID 27 (E): H 7.859 7.859 8.167 -0.308 RESID 28 (L): N 121.726 121.726 121.000 0.726 RESID 28 (L): HA 4.570 4.570 4.422 0.148 RESID 28 (L): C 172.438 172.438 175.807 -3.369 RESID 28 (L): CA 54.503 54.503 54.010 0.493 RESID 28 (L): CB 43.342 43.342 40.755 2.587 RESID 28 (L): H 7.671 7.671 7.536 0.135 RESID 29 (D): N 126.685 126.685 124.843 1.842 RESID 29 (D): HA 4.822 4.822 4.884 -0.062 RESID 29 (D): C 173.732 173.732 176.825 -3.093 RESID 29 (D): CA 52.855 52.855 53.431 -0.576 RESID 29 (D): CB 43.124 43.124 43.625 -0.501 RESID 29 (D): H 8.950 8.950 8.852 0.098 RESID 30 (D): N 120.317 120.317 117.622 2.695 RESID 30 (D): HA 4.247 4.247 4.358 -0.111 RESID 30 (D): C 172.143 172.143 175.966 -3.823 RESID 30 (D): CA 57.352 57.352 56.487 0.865 RESID 30 (D): CB 40.160 40.160 40.666 -0.506 RESID 30 (D): H 8.500 8.500 8.681 -0.181 RESID 31 (Q): N 111.109 111.109 115.973 -4.864 RESID 31 (Q): HA 4.590 4.590 4.820 -0.230 RESID 31 (Q): C 174.343 174.343 175.843 -1.500 RESID 31 (Q): CA 54.437 54.437 54.495 -0.058 RESID 31 (Q): CB 30.038 30.038 29.666 0.372 RESID 31 (Q): H 8.234 8.234 8.015 0.219 RESID 32 (T): N 123.333 123.333 119.394 3.939 RESID 32 (T): HA 3.856 3.856 4.185 -0.329 RESID 32 (T): CA 62.805 62.805 62.524 0.281 RESID 32 (T): CB 69.907 69.907 68.835 1.072 RESID 32 (T): H 7.663 7.663 7.303 0.360 RESID 33 (P): HA 4.823 4.823 4.598 0.225 RESID 33 (P): C 172.190 172.190 177.006 -4.816 RESID 33 (P): CA 61.670 61.670 62.694 -1.024 RESID 33 (P): CB 29.880 29.880 31.369 -1.489 RESID 34 (L): N 126.562 126.562 124.155 2.407 RESID 34 (L): HA 3.820 3.820 3.642 0.178 RESID 34 (L): C 176.590 176.590 178.537 -1.947 RESID 34 (L): CA 57.808 57.808 58.024 -0.216 RESID 34 (L): CB 42.569 42.569 41.502 1.067 RESID 34 (L): H 7.988 7.988 7.895 0.093 RESID 35 (L): N 117.687 117.687 118.128 -0.441 RESID 35 (L): HA 4.539 4.539 4.115 0.424 RESID 35 (L): C 178.411 178.411 178.587 -0.176 RESID 35 (L): CA 56.531 56.531 57.472 -0.942 RESID 35 (L): CB 41.338 41.338 42.008 -0.670 RESID 35 (L): H 8.184 8.184 7.509 0.675 RESID 36 (E): N 121.488 121.488 119.162 2.326 RESID 36 (E): HA 4.118 4.118 4.132 -0.014 RESID 36 (E): C 175.984 175.984 178.387 -2.403 RESID 36 (E): CA 59.264 59.264 59.022 0.242 RESID 36 (E): CB 29.608 29.608 29.259 0.348 RESID 36 (E): H 7.857 7.857 8.237 -0.380 RESID 37 (W): N 115.319 115.319 119.160 -3.841 RESID 37 (W): HA 4.950 4.950 4.616 0.334 RESID 37 (W): C 174.270 174.270 177.277 -3.007 RESID 37 (W): CA 56.075 56.075 58.484 -2.409 RESID 37 (W): CB 29.050 29.050 29.153 -0.103 RESID 37 (W): H 8.180 8.180 7.967 0.213 RESID 38 (G): N 106.793 106.793 107.411 -0.618 RESID 38 (G): C 171.784 171.784 175.390 -3.606 RESID 38 (G): CA 46.275 46.275 45.599 0.676 RESID 38 (G): H 7.704 7.704 7.566 0.138 RESID 39 (I): N 120.597 120.597 114.266 6.331 RESID 39 (I): HA 3.753 3.753 4.160 -0.407 RESID 39 (I): C 174.148 174.148 175.197 -1.049 RESID 39 (I): CA 63.934 63.934 62.215 1.719 RESID 39 (I): CB 38.673 38.673 38.301 0.372 RESID 39 (I): H 7.697 7.697 7.379 0.318 RESID 40 (L): N 115.102 115.102 121.795 -6.693 RESID 40 (L): HA 4.934 4.934 4.690 0.244 RESID 40 (L): C 172.286 172.286 175.731 -3.445 RESID 40 (L): CA 52.249 52.249 53.827 -1.578 RESID 40 (L): CB 43.454 43.454 41.386 2.068 RESID 40 (L): H 7.307 7.307 7.715 -0.408 RESID 41 (N): N 117.306 117.306 121.945 -4.639 RESID 41 (N): HA 4.589 4.589 4.890 -0.301 RESID 41 (N): C 171.807 171.807 175.035 -3.228 RESID 41 (N): CA 52.017 52.017 52.026 -0.009 RESID 41 (N): CB 39.872 39.872 40.493 -0.621 RESID 41 (N): H 8.466 8.466 8.620 -0.154 RESID 42 (S): N 113.236 113.236 113.640 -0.404 RESID 42 (S): HA 4.116 4.116 4.411 -0.295 RESID 42 (S): C 171.631 171.631 175.994 -4.363 RESID 42 (S): CA 60.951 60.951 60.369 0.582 RESID 42 (S): CB 65.868 65.868 62.770 3.098 RESID 42 (S): H 9.138 9.138 8.543 0.595 RESID 43 (M): N 118.797 118.797 119.293 -0.496 RESID 43 (M): HA 4.467 4.467 4.400 0.067 RESID 43 (M): CA 57.429 57.429 57.571 -0.142 RESID 43 (M): CB 32.494 32.494 32.522 -0.028 RESID 43 (M): H 8.292 8.292 8.042 0.250 RESID 44 (N): N 117.701 117.701 117.238 0.463 RESID 44 (N): HA 4.686 4.686 4.746 -0.060 RESID 44 (N): C 175.889 175.889 176.738 -0.849 RESID 44 (N): CA 53.826 53.826 54.005 -0.179 RESID 44 (N): CB 38.484 38.484 38.910 -0.426 RESID 44 (N): H 8.299 8.299 8.081 0.218 RESID 45 (I): N 122.124 122.124 121.754 0.370 RESID 45 (I): HA 3.783 3.783 3.872 -0.089 RESID 45 (I): C 174.370 174.370 176.979 -2.609 RESID 45 (I): CA 64.892 64.892 63.727 1.165 RESID 45 (I): CB 37.778 37.778 37.825 -0.048 RESID 45 (I): H 8.417 8.417 7.810 0.607 RESID 46 (V): N 120.176 120.176 114.268 5.908 RESID 46 (V): HA 3.714 3.714 3.819 -0.105 RESID 46 (V): C 175.129 175.129 177.068 -1.939 RESID 46 (V): CA 66.227 66.227 65.679 0.548 RESID 46 (V): CB 31.294 31.294 31.331 -0.037 RESID 46 (V): H 7.394 7.394 8.031 -0.637 RESID 47 (K): N 118.640 118.640 120.144 -1.504 RESID 47 (K): HA 4.005 4.005 4.240 -0.235 RESID 47 (K): CA 60.033 60.033 58.664 1.369 RESID 47 (K): CB 32.093 32.093 31.836 0.257 RESID 47 (K): H 7.221 7.221 7.535 -0.314 RESID 48 (L): N 119.812 119.812 120.596 -0.784 RESID 48 (L): HA 4.261 4.261 4.180 0.081 RESID 48 (L): C 175.105 175.105 178.878 -3.773 RESID 48 (L): CA 57.717 57.717 58.013 -0.296 RESID 48 (L): CB 41.683 41.683 41.917 -0.234 RESID 48 (L): H 7.812 7.812 7.607 0.205 RESID 49 (M): N 118.031 118.031 119.183 -1.152 RESID 49 (M): HA 3.919 3.919 4.130 -0.211 RESID 49 (M): C 176.673 176.673 178.470 -1.797 RESID 49 (M): CA 60.304 60.304 59.389 0.915 RESID 49 (M): CB 33.071 33.071 32.898 0.173 RESID 49 (M): H 8.583 8.583 7.959 0.624 RESID 50 (V): N 122.370 122.370 115.943 6.427 RESID 50 (V): HA 3.497 3.497 3.740 -0.243 RESID 50 (V): C 173.639 173.639 177.313 -3.674 RESID 50 (V): CA 67.182 67.182 65.376 1.806 RESID 50 (V): CB 31.551 31.551 31.366 0.184 RESID 50 (V): H 8.246 8.246 7.957 0.289 RESID 51 (Y): N 121.444 121.444 122.133 -0.689 RESID 51 (Y): HA 4.110 4.110 3.942 0.168 RESID 51 (Y): C 174.688 174.688 176.899 -2.211 RESID 51 (Y): CA 61.795 61.795 62.267 -0.473 RESID 51 (Y): CB 38.036 38.036 38.359 -0.323 RESID 51 (Y): H 7.774 7.774 7.405 0.369 RESID 52 (I): N 118.347 118.347 117.981 0.366 RESID 52 (I): HA 3.283 3.283 3.561 -0.278 RESID 52 (I): C 175.421 175.421 177.968 -2.547 RESID 52 (I): CA 65.477 65.477 65.287 0.190 RESID 52 (I): CB 38.703 38.703 37.653 1.050 RESID 52 (I): H 8.388 8.388 8.319 0.069 RESID 53 (R): N 121.323 121.323 120.423 0.900 RESID 53 (R): HA 3.920 3.920 3.987 -0.067 RESID 53 (R): C 176.463 176.463 177.976 -1.513 RESID 53 (R): CA 59.458 59.458 59.375 0.083 RESID 53 (R): CB 30.296 30.296 29.527 0.769 RESID 53 (R): H 7.831 7.831 7.842 -0.011 RESID 54 (D): N 119.945 119.945 118.304 1.641 RESID 54 (D): HA 4.319 4.319 4.456 -0.137 RESID 54 (D): C 175.314 175.314 178.181 -2.867 RESID 54 (D): CA 57.126 57.126 56.504 0.622 RESID 54 (D): CB 40.074 40.074 40.992 -0.918 RESID 54 (D): H 8.760 8.760 7.613 1.147 RESID 55 (E): N 117.530 117.530 119.520 -1.990 RESID 55 (E): HA 4.239 4.239 3.955 0.284 RESID 55 (E): C 175.224 175.224 178.335 -3.111 RESID 55 (E): CA 56.852 56.852 58.366 -1.514 RESID 55 (E): CB 29.329 29.329 29.498 -0.169 RESID 55 (E): H 8.701 8.701 8.037 0.664 RESID 56 (M): N 113.874 113.874 115.107 -1.233 RESID 56 (M): HA 4.566 4.566 4.716 -0.150 RESID 56 (M): C 173.968 173.968 176.729 -2.761 RESID 56 (M): CA 55.539 55.539 54.910 0.629 RESID 56 (M): CB 34.094 34.094 33.666 0.428 RESID 56 (M): H 7.464 7.464 7.512 -0.048 RESID 57 (G): N 107.900 107.900 109.280 -1.380 RESID 57 (G): C 171.496 171.496 173.493 -1.997 RESID 57 (G): CA 46.561 46.561 45.756 0.805 RESID 57 (G): H 7.291 7.291 8.108 -0.817 RESID 58 (V): N 117.126 117.126 119.190 -2.064 RESID 58 (V): HA 4.283 4.283 4.230 0.053 RESID 58 (V): C 171.116 171.116 174.814 -3.698 RESID 58 (V): CA 60.487 60.487 60.971 -0.484 RESID 58 (V): CB 34.837 34.837 33.362 1.475 RESID 58 (V): H 6.970 6.970 7.600 -0.630 RESID 59 (S): N 122.188 122.188 121.765 0.423 RESID 59 (S): HA 4.432 4.432 4.511 -0.079 RESID 59 (S): C 170.766 170.766 174.057 -3.291 RESID 59 (S): CA 56.563 56.563 56.983 -0.420 RESID 59 (S): CB 63.106 63.106 64.164 -1.058 RESID 59 (S): H 8.609 8.609 8.377 0.232 RESID 60 (I): N 128.230 128.230 128.398 -0.168 RESID 60 (I): HA 4.033 4.033 4.323 -0.290 RESID 60 (I): CA 58.127 58.127 57.373 0.754 RESID 60 (I): CB 38.217 38.217 37.875 0.342 RESID 60 (I): H 8.257 8.257 8.252 0.005 RESID 61 (P): HA 4.501 4.501 4.639 -0.138 RESID 61 (P): CA 62.352 62.352 62.230 0.122 RESID 61 (P): CB 32.469 32.469 32.761 -0.292 RESID 62 (S): HA 4.058 4.058 4.293 -0.235 RESID 62 (S): C 173.269 173.269 175.941 -2.672 RESID 62 (S): CA 61.511 61.511 61.328 0.183 RESID 62 (S): CB 62.646 62.646 62.566 0.080 RESID 63 (T): N 110.178 110.178 115.553 -5.375 RESID 63 (T): HA 4.066 4.066 4.194 -0.128 RESID 63 (T): C 172.917 172.917 175.510 -2.593 RESID 63 (T): CA 63.007 63.007 64.499 -1.492 RESID 63 (T): CB 69.323 69.323 68.740 0.583 RESID 63 (T): H 7.307 7.307 8.145 -0.838 RESID 64 (H): N 121.862 121.862 119.869 1.993 RESID 64 (H): HA 4.495 4.495 4.584 -0.089 RESID 64 (H): C 171.495 171.495 175.230 -3.735 RESID 64 (H): CA 56.203 56.203 57.065 -0.862 RESID 64 (H): CB 29.814 29.814 30.727 -0.913 RESID 64 (H): H 8.132 8.132 7.649 0.483 RESID 65 (I): N 118.536 118.536 122.052 -3.516 RESID 65 (I): HA 4.165 4.165 3.912 0.253 RESID 65 (I): C 172.049 172.049 175.615 -3.566 RESID 65 (I): CA 60.576 60.576 61.390 -0.814 RESID 65 (I): CB 35.561 35.561 34.973 0.588 RESID 65 (I): H 7.223 7.223 7.313 -0.090 RESID 66 (T): N 114.529 114.529 120.964 -6.435 RESID 66 (T): HA 4.635 4.635 4.566 0.069 RESID 66 (T): C 172.176 172.176 175.383 -3.207 RESID 66 (T): CA 59.827 59.827 60.786 -0.959 RESID 66 (T): CB 70.679 70.679 72.310 -1.631 RESID 66 (T): H 7.943 7.943 8.059 -0.116 RESID 67 (G): N 109.454 109.454 111.032 -1.578 RESID 67 (G): C 172.080 172.080 175.039 -2.959 RESID 67 (G): CA 47.245 47.245 46.408 0.837 RESID 67 (G): H 8.736 8.736 8.756 -0.020 RESID 68 (K): N 118.551 118.551 120.201 -1.650 RESID 68 (K): HA 3.851 3.851 3.901 -0.050 RESID 68 (K): C 174.455 174.455 178.528 -4.073 RESID 68 (K): CA 58.697 58.697 58.694 0.003 RESID 68 (K): CB 32.350 32.350 32.087 0.263 RESID 68 (K): H 7.968 7.968 7.680 0.288 RESID 69 (Y): N 115.203 115.203 114.490 0.713 RESID 69 (Y): HA 4.213 4.213 4.493 -0.280 RESID 69 (Y): C 171.772 171.772 176.065 -4.293 RESID 69 (Y): CA 59.212 59.212 58.858 0.354 RESID 69 (Y): CB 38.555 38.555 38.855 -0.300 RESID 69 (Y): H 6.826 6.826 7.411 -0.585 RESID 70 (F): N 112.140 112.140 114.579 -2.439 RESID 70 (F): HA 4.629 4.629 4.710 -0.081 RESID 70 (F): C 171.998 171.998 175.766 -3.768 RESID 70 (F): CA 57.245 57.245 57.769 -0.524 RESID 70 (F): CB 40.329 40.329 39.196 1.133 RESID 70 (F): H 7.327 7.327 7.468 -0.141 RESID 71 (K): N 113.603 113.603 119.818 -6.215 RESID 71 (K): HA 3.875 3.875 4.109 -0.234 RESID 71 (K): C 172.963 172.963 176.110 -3.147 RESID 71 (K): CA 59.667 59.667 58.616 1.051 RESID 71 (K): CB 33.074 33.074 32.671 0.403 RESID 71 (K): H 6.925 6.925 7.865 -0.941 RESID 72 (D): N 110.434 110.434 115.584 -5.150 RESID 72 (D): HA 4.441 4.441 4.844 -0.403 RESID 72 (D): C 172.750 172.750 175.402 -2.652 RESID 72 (D): CA 52.378 52.378 52.451 -0.073 RESID 72 (D): CB 42.426 42.426 43.568 -1.142 RESID 72 (D): H 7.363 7.363 7.440 -0.077 RESID 73 (L): N 120.273 120.273 118.739 1.534 RESID 73 (L): HA 3.920 3.920 4.004 -0.084 RESID 73 (L): C 176.648 176.648 178.432 -1.784 RESID 73 (L): CA 58.120 58.120 57.199 0.921 RESID 73 (L): CB 42.574 42.574 42.049 0.525 RESID 73 (L): H 9.983 9.983 8.670 1.313 RESID 74 (N): N 119.506 119.506 118.163 1.343 RESID 74 (N): HA 4.405 4.405 4.464 -0.059 RESID 74 (N): C 174.659 174.659 176.921 -2.262 RESID 74 (N): CA 56.287 56.287 56.676 -0.390 RESID 74 (N): CB 37.579 37.579 38.365 -0.786 RESID 74 (N): H 7.893 7.893 8.227 -0.334 RESID 75 (A): N 125.068 125.068 123.106 1.962 RESID 75 (A): HA 4.097 4.097 4.178 -0.081 RESID 75 (A): C 177.809 177.809 179.945 -2.136 RESID 75 (A): CA 55.365 55.365 54.770 0.595 RESID 75 (A): CB 18.572 18.572 18.395 0.177 RESID 75 (A): H 8.951 8.951 7.649 1.302 RESID 76 (I): N 119.561 119.561 119.043 0.518 RESID 76 (I): HA 3.615 3.615 3.770 -0.155 RESID 76 (I): C 175.344 175.344 178.209 -2.865 RESID 76 (I): CA 65.272 65.272 63.386 1.885 RESID 76 (I): CB 39.056 39.056 36.536 2.520 RESID 76 (I): H 8.386 8.386 7.981 0.405 RESID 77 (S): N 114.090 114.090 115.579 -1.489 RESID 77 (S): HA 3.878 3.878 4.181 -0.303 RESID 77 (S): C 173.592 173.592 176.466 -2.874 RESID 77 (S): CA 62.733 62.733 61.287 1.446 RESID 77 (S): CB 62.864 62.864 63.131 -0.267 RESID 77 (S): H 8.250 8.250 8.214 0.036 RESID 78 (R): N 121.670 121.670 118.846 2.824 RESID 78 (R): HA 4.129 4.129 4.514 -0.385 RESID 78 (R): C 176.111 176.111 178.767 -2.656 RESID 78 (R): CA 59.328 59.328 58.934 0.394 RESID 78 (R): CB 29.814 29.814 29.453 0.361 RESID 78 (R): H 8.086 8.086 8.035 0.051 RESID 79 (T): N 118.928 118.928 113.933 4.995 RESID 79 (T): HA 4.525 4.525 4.242 0.283 RESID 79 (T): C 173.364 173.364 176.041 -2.677 RESID 79 (T): CA 68.289 68.289 64.571 3.718 RESID 79 (T): CB 67.268 67.268 68.552 -1.284 RESID 79 (T): H 8.351 8.351 7.455 0.896 RESID 80 (V): N 120.643 120.643 122.227 -1.584 RESID 80 (V): HA 3.339 3.339 3.580 -0.241 RESID 80 (V): C 174.438 174.438 177.839 -3.401 RESID 80 (V): CA 67.603 67.603 66.299 1.304 RESID 80 (V): CB 31.532 31.532 31.062 0.470 RESID 80 (V): H 8.242 8.242 7.960 0.282 RESID 81 (E): N 118.067 118.067 119.254 -1.187 RESID 81 (E): HA 3.943 3.943 3.901 0.042 RESID 81 (E): C 176.961 176.961 179.000 -2.039 RESID 81 (E): CA 59.974 59.974 59.549 0.425 RESID 81 (E): CB 29.817 29.817 29.072 0.745 RESID 81 (E): H 8.296 8.296 8.096 0.200 RESID 82 (Q): N 119.947 119.947 119.324 0.623 RESID 82 (Q): HA 4.110 4.110 4.138 -0.028 RESID 82 (Q): C 176.023 176.023 178.072 -2.049 RESID 82 (Q): CA 58.991 58.991 58.168 0.823 RESID 82 (Q): CB 28.136 28.136 28.368 -0.232 RESID 82 (Q): H 8.444 8.444 7.487 0.957 RESID 83 (L): N 119.916 119.916 119.826 0.090 RESID 83 (L): HA 4.075 4.075 3.943 0.132 RESID 83 (L): C 177.753 177.753 178.881 -1.128 RESID 83 (L): CA 57.453 57.453 57.178 0.275 RESID 83 (L): CB 41.673 41.673 41.505 0.168 RESID 83 (L): H 8.149 8.149 8.329 -0.180 RESID 84 (K): N 121.059 121.059 120.212 0.847 RESID 84 (K): HA 3.951 3.951 3.959 -0.008 RESID 84 (K): C 176.055 176.055 178.516 -2.461 RESID 84 (K): CA 59.328 59.328 59.568 -0.240 RESID 84 (K): CB 32.291 32.291 32.300 -0.009 RESID 84 (K): H 8.373 8.373 8.087 0.286 RESID 85 (A): N 122.134 122.134 121.459 0.675 RESID 85 (A): HA 4.188 4.188 4.178 0.010 RESID 85 (A): C 177.240 177.240 179.968 -2.728 RESID 85 (A): CA 54.423 54.423 54.870 -0.447 RESID 85 (A): CB 18.193 18.193 18.078 0.115 RESID 85 (A): H 7.854 7.854 7.422 0.432 RESID 86 (E): N 117.813 117.813 118.395 -0.582 RESID 86 (E): HA 4.115 4.115 4.124 -0.009 RESID 86 (E): C 175.547 175.547 178.695 -3.148 RESID 86 (E): CA 58.199 58.199 58.640 -0.441 RESID 86 (E): CB 29.841 29.841 29.299 0.542 RESID 86 (E): H 8.059 8.059 8.093 -0.034 RESID 87 (S): N 114.771 114.771 114.167 0.604 RESID 87 (S): HA 4.362 4.362 4.374 -0.012 RESID 87 (S): C 172.405 172.405 175.712 -3.307 RESID 87 (S): CA 59.806 59.806 59.333 0.473 RESID 87 (S): CB 63.528 63.528 63.426 0.102 RESID 87 (S): H 7.908 7.908 7.919 -0.011 RESID 88 (A): N 124.277 124.277 123.760 0.517 RESID 88 (A): HA 4.284 4.284 4.138 0.146 RESID 88 (A): C 175.489 175.489 178.838 -3.349 RESID 88 (A): CA 53.087 53.087 54.389 -1.302 RESID 88 (A): CB 18.792 18.792 18.999 -0.207 RESID 88 (A): H 7.812 7.812 7.720 0.092 RESID 89 (L): N 119.411 119.411 118.736 0.675 RESID 89 (L): HA 4.219 4.219 4.219 0.000 RESID 89 (L): C 175.025 175.025 177.486 -2.461 RESID 89 (L): CA 55.608 55.608 55.478 0.130 RESID 89 (L): CB 42.213 42.213 41.940 0.273 RESID 89 (L): H 7.769 7.769 7.918 -0.149 N HA C CA CB H RESID 3 (G): 2.784 ----- -2.732 1.125 ----- 0.293 RESID 4 (E): 0.362 0.109 -3.018 -0.332 0.402 -0.393 RESID 5 (E): 1.799 -0.153 -2.668 -0.445 0.553 -0.194 RESID 6 (V): 0.176 0.006 -3.738 0.300 0.387 0.148 RESID 7 (K): 0.063 -0.200 -3.499 0.693 0.165 0.534 RESID 8 (E): -0.898 0.111 -2.272 -0.397 0.132 -0.058 RESID 9 (K): -1.252 -0.151 -1.548 0.295 -0.309 0.160 RESID 10 (I): 0.220 0.016 -3.847 0.694 -0.429 0.247 RESID 11 (R): 1.638 -0.431 -3.325 1.802 1.336 0.448 RESID 12 (R): -3.791 -0.157 -3.677 0.541 0.092 0.587 RESID 13 (Y): -0.499 -0.084 -2.455 0.857 0.692 0.067 RESID 14 (I): -2.054 -0.225 -1.855 0.420 0.127 0.836 RESID 15 (M): -1.000 -0.242 -3.177 0.279 0.454 0.683 RESID 16 (E): -2.314 -0.122 -3.106 0.107 0.323 0.931 RESID 17 (D): -0.615 0.080 -3.727 -0.166 1.192 0.400 RESID 18 (L): -3.553 0.224 -2.593 -0.244 -1.837 -0.045 RESID 19 (I): 4.564 -0.378 -1.144 2.986 -2.871 0.101 RESID 20 (G): -0.978 ----- ----- -0.393 ----- -0.320 RESID 21 (P): ----- -0.117 -2.054 0.557 0.043 ----- RESID 22 (S): 1.107 -0.013 -2.768 0.920 0.553 0.381 RESID 23 (A): 1.092 -0.350 -0.865 1.702 0.244 0.737 RESID 24 (K): -0.477 0.124 -3.779 0.201 0.002 0.313 RESID 25 (E): 0.251 0.054 -2.528 -1.461 0.153 -0.233 RESID 26 (D): 2.264 -0.238 -2.364 0.298 -0.169 -0.017 RESID 27 (E): -1.018 -0.229 -3.710 -0.848 -0.180 -0.308 RESID 28 (L): 0.726 0.148 -3.369 0.493 2.587 0.135 RESID 29 (D): 1.842 -0.062 -3.093 -0.576 -0.501 0.098 RESID 30 (D): 2.695 -0.111 -3.823 0.865 -0.506 -0.181 RESID 31 (Q): -4.864 -0.230 -1.500 -0.058 0.372 0.219 RESID 32 (T): 3.939 -0.329 ----- 0.281 1.072 0.360 RESID 33 (P): ----- 0.225 -4.816 -1.024 -1.489 ----- RESID 34 (L): 2.407 0.178 -1.947 -0.216 1.067 0.093 RESID 35 (L): -0.441 0.424 -0.176 -0.942 -0.670 0.675 RESID 36 (E): 2.326 -0.014 -2.403 0.242 0.348 -0.380 RESID 37 (W): -3.841 0.334 -3.007 -2.409 -0.103 0.213 RESID 38 (G): -0.618 ----- -3.606 0.676 ----- 0.138 RESID 39 (I): 6.331 -0.407 -1.049 1.719 0.372 0.318 RESID 40 (L): -6.693 0.244 -3.445 -1.578 2.068 -0.408 RESID 41 (N): -4.639 -0.301 -3.228 -0.009 -0.621 -0.154 RESID 42 (S): -0.404 -0.295 -4.363 0.582 3.098 0.595 RESID 43 (M): -0.496 0.067 ----- -0.142 -0.028 0.250 RESID 44 (N): 0.463 -0.060 -0.849 -0.179 -0.426 0.218 RESID 45 (I): 0.370 -0.089 -2.609 1.165 -0.048 0.607 RESID 46 (V): 5.908 -0.105 -1.939 0.548 -0.037 -0.637 RESID 47 (K): -1.504 -0.235 ----- 1.369 0.257 -0.314 RESID 48 (L): -0.784 0.081 -3.773 -0.296 -0.234 0.205 RESID 49 (M): -1.152 -0.211 -1.797 0.915 0.173 0.624 RESID 50 (V): 6.427 -0.243 -3.674 1.806 0.184 0.289 RESID 51 (Y): -0.689 0.168 -2.211 -0.473 -0.323 0.369 RESID 52 (I): 0.366 -0.278 -2.547 0.190 1.050 0.069 RESID 53 (R): 0.900 -0.067 -1.513 0.083 0.769 -0.011 RESID 54 (D): 1.641 -0.137 -2.867 0.622 -0.918 1.147 RESID 55 (E): -1.990 0.284 -3.111 -1.514 -0.169 0.664 RESID 56 (M): -1.233 -0.150 -2.761 0.629 0.428 -0.048 RESID 57 (G): -1.380 ----- -1.997 0.805 ----- -0.817 RESID 58 (V): -2.064 0.053 -3.698 -0.484 1.475 -0.630 RESID 59 (S): 0.423 -0.079 -3.291 -0.420 -1.058 0.232 RESID 60 (I): -0.168 -0.290 ----- 0.754 0.342 0.005 RESID 61 (P): ----- -0.138 ----- 0.122 -0.292 ----- RESID 62 (S): ----- -0.235 -2.672 0.183 0.080 ----- RESID 63 (T): -5.375 -0.128 -2.593 -1.492 0.583 -0.838 RESID 64 (H): 1.993 -0.089 -3.735 -0.862 -0.913 0.483 RESID 65 (I): -3.516 0.253 -3.566 -0.814 0.588 -0.090 RESID 66 (T): -6.435 0.069 -3.207 -0.959 -1.631 -0.116 RESID 67 (G): -1.578 ----- -2.959 0.837 ----- -0.020 RESID 68 (K): -1.650 -0.050 -4.073 0.003 0.263 0.288 RESID 69 (Y): 0.713 -0.280 -4.293 0.354 -0.300 -0.585 RESID 70 (F): -2.439 -0.081 -3.768 -0.524 1.133 -0.141 RESID 71 (K): -6.215 -0.234 -3.147 1.051 0.403 -0.941 RESID 72 (D): -5.150 -0.403 -2.652 -0.073 -1.142 -0.077 RESID 73 (L): 1.534 -0.084 -1.784 0.921 0.525 1.313 RESID 74 (N): 1.343 -0.059 -2.262 -0.390 -0.786 -0.334 RESID 75 (A): 1.962 -0.081 -2.136 0.595 0.177 1.302 RESID 76 (I): 0.518 -0.155 -2.865 1.885 2.520 0.405 RESID 77 (S): -1.489 -0.303 -2.874 1.446 -0.267 0.036 RESID 78 (R): 2.824 -0.385 -2.656 0.394 0.361 0.051 RESID 79 (T): 4.995 0.283 -2.677 3.718 -1.284 0.896 RESID 80 (V): -1.584 -0.241 -3.401 1.304 0.470 0.282 RESID 81 (E): -1.187 0.042 -2.039 0.425 0.745 0.200 RESID 82 (Q): 0.623 -0.028 -2.049 0.823 -0.232 0.957 RESID 83 (L): 0.090 0.132 -1.128 0.275 0.168 -0.180 RESID 84 (K): 0.847 -0.008 -2.461 -0.240 -0.009 0.286 RESID 85 (A): 0.675 0.010 -2.728 -0.447 0.115 0.432 RESID 86 (E): -0.582 -0.009 -3.148 -0.441 0.542 -0.034 RESID 87 (S): 0.604 -0.012 -3.307 0.473 0.102 -0.011 RESID 88 (A): 0.517 0.146 -3.349 -1.302 -0.207 0.092 RESID 89 (L): 0.675 0.000 -2.461 0.130 0.273 -0.149 DATA CS_STAT_INFO N RMS: 2.642 ppm Count: 83 Average Difference: 0.188 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 93 Average Difference: 0.063 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 2.897 ppm Count: 82 Average Difference: 2.752 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 88 Average Difference: -0.235 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 83 Average Difference: -0.125 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 83 Average Difference: -0.154 +/- 0.452 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.437 0.267 RESID 2 (D): C 173.822 173.822 177.479 -3.657 RESID 2 (D): CA 54.130 54.130 55.007 -0.877 RESID 2 (D): CB 41.601 41.601 41.210 0.391 RESID 3 (G): N 109.376 109.376 110.461 -1.085 RESID 3 (G): C 172.786 172.786 176.211 -3.425 RESID 3 (G): CA 46.704 46.704 46.530 0.174 RESID 3 (G): H 8.712 8.712 8.461 0.251 RESID 4 (E): N 120.623 120.623 123.052 -2.429 RESID 4 (E): HA 4.207 4.207 4.017 0.190 RESID 4 (E): C 175.198 175.198 178.625 -3.427 RESID 4 (E): CA 58.159 58.159 58.795 -0.636 RESID 4 (E): CB 29.793 29.793 29.639 0.154 RESID 4 (E): H 8.280 8.280 8.283 -0.003 RESID 5 (E): N 121.684 121.684 119.003 2.681 RESID 5 (E): HA 4.173 4.173 4.028 0.145 RESID 5 (E): C 175.720 175.720 178.624 -2.904 RESID 5 (E): CA 58.648 58.648 59.403 -0.755 RESID 5 (E): CB 29.819 29.819 29.035 0.784 RESID 5 (E): H 8.254 8.254 7.917 0.337 RESID 6 (V): N 120.195 120.195 118.925 1.270 RESID 6 (V): HA 3.594 3.594 3.742 -0.148 RESID 6 (V): C 174.638 174.638 178.533 -3.895 RESID 6 (V): CA 66.621 66.621 66.236 0.385 RESID 6 (V): CB 32.041 32.041 31.034 1.007 RESID 6 (V): H 8.137 8.137 8.165 -0.028 RESID 7 (K): N 118.688 118.688 119.317 -0.629 RESID 7 (K): HA 3.776 3.776 3.947 -0.171 RESID 7 (K): C 175.192 175.192 178.923 -3.731 RESID 7 (K): CA 60.903 60.903 60.499 0.404 RESID 7 (K): CB 32.251 32.251 32.152 0.099 RESID 7 (K): H 8.099 8.099 7.679 0.419 RESID 8 (E): N 117.138 117.138 119.258 -2.120 RESID 8 (E): HA 4.188 4.188 3.976 0.212 RESID 8 (E): C 176.405 176.405 178.762 -2.357 RESID 8 (E): CA 58.635 58.635 59.466 -0.831 RESID 8 (E): CB 29.149 29.149 29.424 -0.275 RESID 8 (E): H 7.875 7.875 8.060 -0.185 RESID 9 (K): N 119.639 119.639 119.948 -0.309 RESID 9 (K): HA 4.072 4.072 4.160 -0.088 RESID 9 (K): C 177.376 177.376 179.295 -1.919 RESID 9 (K): CA 59.994 59.994 59.799 0.195 RESID 9 (K): CB 32.471 32.471 32.622 -0.151 RESID 9 (K): H 8.102 8.102 7.628 0.474 RESID 10 (I): N 119.456 119.456 119.063 0.393 RESID 10 (I): HA 3.713 3.713 3.730 -0.017 RESID 10 (I): C 174.153 174.153 177.873 -3.720 RESID 10 (I): CA 65.549 65.549 64.953 0.596 RESID 10 (I): CB 37.522 37.522 37.928 -0.406 RESID 10 (I): H 8.210 8.210 8.219 -0.009 RESID 11 (R): N 121.172 121.172 119.727 1.445 RESID 11 (R): HA 3.608 3.608 3.962 -0.354 RESID 11 (R): C 174.925 174.925 178.330 -3.405 RESID 11 (R): CA 60.617 60.617 58.965 1.652 RESID 11 (R): CB 30.480 30.480 29.177 1.303 RESID 11 (R): H 8.851 8.851 8.251 0.600 RESID 12 (R): N 116.578 116.578 120.237 -3.659 RESID 12 (R): HA 3.935 3.935 4.079 -0.144 RESID 12 (R): C 174.817 174.817 178.597 -3.780 RESID 12 (R): CA 59.162 59.162 58.942 0.220 RESID 12 (R): CB 29.476 29.476 29.518 -0.042 RESID 12 (R): H 8.126 8.126 7.740 0.386 RESID 13 (Y): N 119.994 119.994 120.544 -0.550 RESID 13 (Y): HA 4.047 4.047 4.089 -0.042 RESID 13 (Y): C 175.273 175.273 177.836 -2.563 RESID 13 (Y): CA 61.856 61.856 60.907 0.949 RESID 13 (Y): CB 38.459 38.459 37.699 0.760 RESID 13 (Y): H 7.758 7.758 7.537 0.221 RESID 14 (I): N 117.754 117.754 119.322 -1.568 RESID 14 (I): HA 3.239 3.239 3.409 -0.170 RESID 14 (I): C 175.425 175.425 177.503 -2.078 RESID 14 (I): CA 65.826 65.826 65.793 0.033 RESID 14 (I): CB 37.782 37.782 37.639 0.143 RESID 14 (I): H 8.464 8.464 8.135 0.329 RESID 15 (M): N 116.173 116.173 117.019 -0.846 RESID 15 (M): HA 3.939 3.939 4.115 -0.176 RESID 15 (M): C 174.676 174.676 178.362 -3.686 RESID 15 (M): CA 59.276 59.276 59.051 0.225 RESID 15 (M): CB 32.885 32.885 32.221 0.664 RESID 15 (M): H 8.265 8.265 7.294 0.971 RESID 16 (E): N 116.398 116.398 119.125 -2.727 RESID 16 (E): HA 3.980 3.980 4.094 -0.114 RESID 16 (E): C 175.158 175.158 178.863 -3.705 RESID 16 (E): CA 58.767 58.767 58.695 0.072 RESID 16 (E): CB 30.078 30.078 29.345 0.733 RESID 16 (E): H 8.619 8.619 7.690 0.929 RESID 17 (D): N 116.973 116.973 119.090 -2.117 RESID 17 (D): HA 4.591 4.591 4.378 0.213 RESID 17 (D): C 174.240 174.240 178.103 -3.863 RESID 17 (D): CA 55.438 55.438 55.954 -0.516 RESID 17 (D): CB 42.657 42.657 40.607 2.050 RESID 17 (D): H 8.119 8.119 7.764 0.355 RESID 18 (L): N 115.667 115.667 119.541 -3.874 RESID 18 (L): HA 4.488 4.488 4.099 0.389 RESID 18 (L): C 175.062 175.062 177.687 -2.625 RESID 18 (L): CA 56.075 56.075 56.827 -0.752 RESID 18 (L): CB 41.096 41.096 42.284 -1.188 RESID 18 (L): H 7.162 7.162 7.233 -0.071 RESID 19 (I): N 120.763 120.763 115.301 5.462 RESID 19 (I): HA 3.979 3.979 4.101 -0.122 RESID 19 (I): C 174.557 174.557 176.799 -2.242 RESID 19 (I): CA 63.809 63.809 61.977 1.832 RESID 19 (I): CB 38.044 38.044 39.304 -1.260 RESID 19 (I): H 8.017 8.017 7.960 0.057 RESID 20 (G): N 108.619 108.619 107.171 1.448 RESID 20 (G): CA 44.560 44.560 45.152 -0.592 RESID 20 (G): H 8.126 8.126 7.861 0.265 RESID 21 (P): HA 4.385 4.385 4.517 -0.132 RESID 21 (P): C 174.855 174.855 177.386 -2.531 RESID 21 (P): CA 64.406 64.406 63.604 0.802 RESID 21 (P): CB 32.027 32.027 31.952 0.075 RESID 22 (S): N 114.165 114.165 116.813 -2.648 RESID 22 (S): HA 4.394 4.394 4.440 -0.046 RESID 22 (S): C 171.708 171.708 173.517 -1.809 RESID 22 (S): CA 58.871 58.871 57.743 1.128 RESID 22 (S): CB 63.473 63.473 61.510 1.963 RESID 22 (S): H 8.279 8.279 8.206 0.073 RESID 23 (A): N 125.151 125.151 124.771 0.380 RESID 23 (A): HA 4.250 4.250 4.582 -0.332 RESID 23 (A): C 174.903 174.903 175.916 -1.013 RESID 23 (A): CA 52.851 52.851 52.298 0.553 RESID 23 (A): CB 19.376 19.376 20.114 -0.738 RESID 23 (A): H 8.040 8.040 7.551 0.489 RESID 24 (K): N 120.823 120.823 122.490 -1.667 RESID 24 (K): HA 4.346 4.346 4.318 0.028 RESID 24 (K): C 174.522 174.522 178.528 -4.006 RESID 24 (K): CA 55.938 55.938 55.234 0.704 RESID 24 (K): CB 33.187 33.187 33.244 -0.057 RESID 24 (K): H 8.306 8.306 8.013 0.293 RESID 25 (E): N 121.186 121.186 120.638 0.548 RESID 25 (E): HA 4.114 4.114 3.974 0.140 RESID 25 (E): C 173.808 173.808 176.042 -2.234 RESID 25 (E): CA 58.023 58.023 58.838 -0.815 RESID 25 (E): CB 29.769 29.769 29.656 0.113 RESID 25 (E): H 8.569 8.569 8.871 -0.302 RESID 26 (D): N 117.111 117.111 113.727 3.384 RESID 26 (D): HA 4.569 4.569 4.731 -0.162 RESID 26 (D): C 173.265 173.265 176.188 -2.923 RESID 26 (D): CA 54.061 54.061 53.652 0.409 RESID 26 (D): CB 40.742 40.742 40.592 0.150 RESID 26 (D): H 8.139 8.139 8.254 -0.115 RESID 27 (E): N 118.932 118.932 119.872 -0.940 RESID 27 (E): HA 4.239 4.239 4.356 -0.117 RESID 27 (E): C 172.838 172.838 176.936 -4.098 RESID 27 (E): CA 56.645 56.645 57.902 -1.257 RESID 27 (E): CB 30.703 30.703 30.628 0.075 RESID 27 (E): H 7.859 7.859 7.921 -0.062 RESID 28 (L): N 121.726 121.726 120.383 1.343 RESID 28 (L): HA 4.570 4.570 4.065 0.505 RESID 28 (L): C 172.438 172.438 175.900 -3.462 RESID 28 (L): CA 54.503 54.503 54.264 0.239 RESID 28 (L): CB 43.342 43.342 40.734 2.608 RESID 28 (L): H 7.671 7.671 7.582 0.089 RESID 29 (D): N 126.685 126.685 124.349 2.336 RESID 29 (D): HA 4.822 4.822 4.806 0.016 RESID 29 (D): C 173.732 173.732 176.750 -3.018 RESID 29 (D): CA 52.855 52.855 52.607 0.248 RESID 29 (D): CB 43.124 43.124 44.434 -1.310 RESID 29 (D): H 8.950 8.950 8.412 0.538 RESID 30 (D): N 120.317 120.317 120.733 -0.416 RESID 30 (D): HA 4.247 4.247 4.408 -0.161 RESID 30 (D): C 172.143 172.143 176.348 -4.205 RESID 30 (D): CA 57.352 57.352 56.602 0.750 RESID 30 (D): CB 40.160 40.160 40.791 -0.631 RESID 30 (D): H 8.500 8.500 8.777 -0.277 RESID 31 (Q): N 111.109 111.109 115.574 -4.465 RESID 31 (Q): HA 4.590 4.590 4.503 0.087 RESID 31 (Q): C 174.343 174.343 176.105 -1.762 RESID 31 (Q): CA 54.437 54.437 54.905 -0.468 RESID 31 (Q): CB 30.038 30.038 30.188 -0.150 RESID 31 (Q): H 8.234 8.234 7.753 0.481 RESID 32 (T): N 123.333 123.333 120.560 2.773 RESID 32 (T): HA 3.856 3.856 4.260 -0.404 RESID 32 (T): CA 62.805 62.805 61.520 1.285 RESID 32 (T): CB 69.907 69.907 68.887 1.020 RESID 32 (T): H 7.663 7.663 7.347 0.316 RESID 33 (P): HA 4.823 4.823 4.658 0.165 RESID 33 (P): C 172.190 172.190 177.133 -4.943 RESID 33 (P): CA 61.670 61.670 62.896 -1.226 RESID 33 (P): CB 29.880 29.880 31.599 -1.719 RESID 34 (L): N 126.562 126.562 124.423 2.139 RESID 34 (L): HA 3.820 3.820 3.750 0.070 RESID 34 (L): C 176.590 176.590 178.455 -1.865 RESID 34 (L): CA 57.808 57.808 58.103 -0.295 RESID 34 (L): CB 42.569 42.569 41.595 0.974 RESID 34 (L): H 7.988 7.988 8.136 -0.148 RESID 35 (L): N 117.687 117.687 116.860 0.827 RESID 35 (L): HA 4.539 4.539 4.134 0.405 RESID 35 (L): C 178.411 178.411 179.536 -1.125 RESID 35 (L): CA 56.531 56.531 56.909 -0.378 RESID 35 (L): CB 41.338 41.338 41.734 -0.396 RESID 35 (L): H 8.184 8.184 7.480 0.704 RESID 36 (E): N 121.488 121.488 120.120 1.368 RESID 36 (E): HA 4.118 4.118 4.161 -0.043 RESID 36 (E): C 175.984 175.984 178.730 -2.746 RESID 36 (E): CA 59.264 59.264 58.906 0.359 RESID 36 (E): CB 29.608 29.608 29.414 0.194 RESID 36 (E): H 7.857 7.857 8.194 -0.337 RESID 37 (W): N 115.319 115.319 118.758 -3.439 RESID 37 (W): HA 4.950 4.950 4.519 0.431 RESID 37 (W): C 174.270 174.270 177.668 -3.398 RESID 37 (W): CA 56.075 56.075 58.045 -1.970 RESID 37 (W): CB 29.050 29.050 29.686 -0.636 RESID 37 (W): H 8.180 8.180 8.204 -0.024 RESID 38 (G): N 106.793 106.793 107.224 -0.431 RESID 38 (G): C 171.784 171.784 175.564 -3.780 RESID 38 (G): CA 46.275 46.275 45.789 0.486 RESID 38 (G): H 7.704 7.704 7.760 -0.056 RESID 39 (I): N 120.597 120.597 114.149 6.448 RESID 39 (I): HA 3.753 3.753 4.191 -0.438 RESID 39 (I): C 174.148 174.148 175.186 -1.038 RESID 39 (I): CA 63.934 63.934 62.071 1.863 RESID 39 (I): CB 38.673 38.673 38.395 0.278 RESID 39 (I): H 7.697 7.697 7.388 0.309 RESID 40 (L): N 115.102 115.102 122.612 -7.510 RESID 40 (L): HA 4.934 4.934 4.499 0.435 RESID 40 (L): C 172.286 172.286 175.136 -2.850 RESID 40 (L): CA 52.249 52.249 53.655 -1.406 RESID 40 (L): CB 43.454 43.454 41.990 1.464 RESID 40 (L): H 7.307 7.307 7.595 -0.288 RESID 41 (N): N 117.306 117.306 121.852 -4.546 RESID 41 (N): HA 4.589 4.589 4.831 -0.242 RESID 41 (N): C 171.807 171.807 175.161 -3.354 RESID 41 (N): CA 52.017 52.017 51.650 0.367 RESID 41 (N): CB 39.872 39.872 40.215 -0.343 RESID 41 (N): H 8.466 8.466 8.523 -0.057 RESID 42 (S): N 113.236 113.236 113.572 -0.336 RESID 42 (S): HA 4.116 4.116 4.349 -0.233 RESID 42 (S): C 171.631 171.631 176.084 -4.453 RESID 42 (S): CA 60.951 60.951 60.575 0.376 RESID 42 (S): CB 65.868 65.868 62.715 3.153 RESID 42 (S): H 9.138 9.138 8.532 0.606 RESID 43 (M): N 118.797 118.797 119.943 -1.146 RESID 43 (M): HA 4.467 4.467 4.328 0.139 RESID 43 (M): CA 57.429 57.429 57.007 0.422 RESID 43 (M): CB 32.494 32.494 32.048 0.446 RESID 43 (M): H 8.292 8.292 7.798 0.494 RESID 44 (N): N 117.701 117.701 117.536 0.165 RESID 44 (N): HA 4.686 4.686 4.614 0.072 RESID 44 (N): C 175.889 175.889 177.049 -1.160 RESID 44 (N): CA 53.826 53.826 54.998 -1.172 RESID 44 (N): CB 38.484 38.484 38.974 -0.490 RESID 44 (N): H 8.299 8.299 8.429 -0.130 RESID 45 (I): N 122.124 122.124 121.658 0.466 RESID 45 (I): HA 3.783 3.783 3.746 0.037 RESID 45 (I): C 174.370 174.370 176.882 -2.512 RESID 45 (I): CA 64.892 64.892 63.680 1.212 RESID 45 (I): CB 37.778 37.778 37.746 0.032 RESID 45 (I): H 8.417 8.417 7.933 0.484 RESID 46 (V): N 120.176 120.176 116.195 3.981 RESID 46 (V): HA 3.714 3.714 3.690 0.024 RESID 46 (V): C 175.129 175.129 177.273 -2.144 RESID 46 (V): CA 66.227 66.227 66.278 -0.051 RESID 46 (V): CB 31.294 31.294 31.110 0.184 RESID 46 (V): H 7.394 7.394 7.559 -0.165 RESID 47 (K): N 118.640 118.640 119.685 -1.045 RESID 47 (K): HA 4.005 4.005 4.159 -0.154 RESID 47 (K): CA 60.033 60.033 58.957 1.076 RESID 47 (K): CB 32.093 32.093 31.522 0.571 RESID 47 (K): H 7.221 7.221 7.947 -0.726 RESID 48 (L): N 119.812 119.812 120.258 -0.446 RESID 48 (L): HA 4.261 4.261 4.172 0.089 RESID 48 (L): C 175.105 175.105 178.906 -3.801 RESID 48 (L): CA 57.717 57.717 57.993 -0.276 RESID 48 (L): CB 41.683 41.683 41.872 -0.189 RESID 48 (L): H 7.812 7.812 7.472 0.340 RESID 49 (M): N 118.031 118.031 117.360 0.671 RESID 49 (M): HA 3.919 3.919 4.214 -0.295 RESID 49 (M): C 176.673 176.673 178.967 -2.294 RESID 49 (M): CA 60.304 60.304 59.234 1.070 RESID 49 (M): CB 33.071 33.071 32.582 0.489 RESID 49 (M): H 8.583 8.583 8.030 0.553 RESID 50 (V): N 122.370 122.370 116.137 6.233 RESID 50 (V): HA 3.497 3.497 3.881 -0.384 RESID 50 (V): C 173.639 173.639 176.911 -3.272 RESID 50 (V): CA 67.182 67.182 65.398 1.784 RESID 50 (V): CB 31.551 31.551 30.920 0.631 RESID 50 (V): H 8.246 8.246 8.048 0.198 RESID 51 (Y): N 121.444 121.444 122.078 -0.634 RESID 51 (Y): HA 4.110 4.110 3.983 0.127 RESID 51 (Y): C 174.688 174.688 177.021 -2.333 RESID 51 (Y): CA 61.795 61.795 61.858 -0.063 RESID 51 (Y): CB 38.036 38.036 38.408 -0.372 RESID 51 (Y): H 7.774 7.774 7.411 0.363 RESID 52 (I): N 118.347 118.347 118.742 -0.395 RESID 52 (I): HA 3.283 3.283 3.685 -0.402 RESID 52 (I): C 175.421 175.421 178.119 -2.698 RESID 52 (I): CA 65.477 65.477 64.082 1.395 RESID 52 (I): CB 38.703 38.703 37.454 1.249 RESID 52 (I): H 8.388 8.388 8.521 -0.133 RESID 53 (R): N 121.323 121.323 119.710 1.613 RESID 53 (R): HA 3.920 3.920 4.033 -0.113 RESID 53 (R): C 176.463 176.463 177.928 -1.465 RESID 53 (R): CA 59.458 59.458 59.643 -0.185 RESID 53 (R): CB 30.296 30.296 29.934 0.362 RESID 53 (R): H 7.831 7.831 7.661 0.170 RESID 54 (D): N 119.945 119.945 118.683 1.262 RESID 54 (D): HA 4.319 4.319 4.451 -0.132 RESID 54 (D): C 175.314 175.314 177.745 -2.431 RESID 54 (D): CA 57.126 57.126 56.418 0.708 RESID 54 (D): CB 40.074 40.074 41.063 -0.989 RESID 54 (D): H 8.760 8.760 7.543 1.216 RESID 55 (E): N 117.530 117.530 118.766 -1.236 RESID 55 (E): HA 4.239 4.239 3.930 0.309 RESID 55 (E): C 175.224 175.224 177.985 -2.761 RESID 55 (E): CA 56.852 56.852 57.874 -1.022 RESID 55 (E): CB 29.329 29.329 29.654 -0.325 RESID 55 (E): H 8.701 8.701 8.200 0.501 RESID 56 (M): N 113.874 113.874 115.965 -2.091 RESID 56 (M): HA 4.566 4.566 4.422 0.144 RESID 56 (M): C 173.968 173.968 176.872 -2.904 RESID 56 (M): CA 55.539 55.539 55.953 -0.414 RESID 56 (M): CB 34.094 34.094 34.117 -0.023 RESID 56 (M): H 7.464 7.464 7.658 -0.194 RESID 57 (G): N 107.900 107.900 106.863 1.037 RESID 57 (G): C 171.496 171.496 173.402 -1.906 RESID 57 (G): CA 46.561 46.561 45.252 1.309 RESID 57 (G): H 7.291 7.291 7.997 -0.706 RESID 58 (V): N 117.126 117.126 118.745 -1.619 RESID 58 (V): HA 4.283 4.283 4.404 -0.121 RESID 58 (V): C 171.116 171.116 174.974 -3.858 RESID 58 (V): CA 60.487 60.487 60.444 0.043 RESID 58 (V): CB 34.837 34.837 34.047 0.790 RESID 58 (V): H 6.970 6.970 7.575 -0.605 RESID 59 (S): N 122.188 122.188 120.704 1.484 RESID 59 (S): HA 4.432 4.432 4.533 -0.101 RESID 59 (S): C 170.766 170.766 174.177 -3.411 RESID 59 (S): CA 56.563 56.563 56.400 0.163 RESID 59 (S): CB 63.106 63.106 63.954 -0.848 RESID 59 (S): H 8.609 8.609 8.314 0.295 RESID 60 (I): N 128.230 128.230 129.593 -1.363 RESID 60 (I): HA 4.033 4.033 4.332 -0.299 RESID 60 (I): CA 58.127 58.127 57.966 0.161 RESID 60 (I): CB 38.217 38.217 37.756 0.461 RESID 60 (I): H 8.257 8.257 8.254 0.003 RESID 61 (P): HA 4.501 4.501 4.589 -0.088 RESID 61 (P): CA 62.352 62.352 62.196 0.156 RESID 61 (P): CB 32.469 32.469 32.735 -0.266 RESID 62 (S): HA 4.058 4.058 4.230 -0.172 RESID 62 (S): C 173.269 173.269 175.819 -2.550 RESID 62 (S): CA 61.511 61.511 61.007 0.504 RESID 62 (S): CB 62.646 62.646 62.832 -0.186 RESID 63 (T): N 110.178 110.178 115.130 -4.952 RESID 63 (T): HA 4.066 4.066 4.319 -0.253 RESID 63 (T): C 172.917 172.917 175.503 -2.586 RESID 63 (T): CA 63.007 63.007 63.962 -0.954 RESID 63 (T): CB 69.323 69.323 68.855 0.468 RESID 63 (T): H 7.307 7.307 8.087 -0.780 RESID 64 (H): N 121.862 121.862 118.829 3.033 RESID 64 (H): HA 4.495 4.495 4.487 0.008 RESID 64 (H): C 171.495 171.495 174.687 -3.192 RESID 64 (H): CA 56.203 56.203 55.041 1.163 RESID 64 (H): CB 29.814 29.814 29.884 -0.070 RESID 64 (H): H 8.132 8.132 7.668 0.464 RESID 65 (I): N 118.536 118.536 121.116 -2.580 RESID 65 (I): HA 4.165 4.165 4.256 -0.091 RESID 65 (I): C 172.049 172.049 175.900 -3.851 RESID 65 (I): CA 60.576 60.576 60.749 -0.173 RESID 65 (I): CB 35.561 35.561 35.069 0.492 RESID 65 (I): H 7.223 7.223 7.287 -0.064 RESID 66 (T): N 114.529 114.529 120.231 -5.702 RESID 66 (T): HA 4.635 4.635 4.675 -0.040 RESID 66 (T): C 172.176 172.176 174.622 -2.446 RESID 66 (T): CA 59.827 59.827 60.777 -0.950 RESID 66 (T): CB 70.679 70.679 71.606 -0.927 RESID 66 (T): H 7.943 7.943 8.152 -0.209 RESID 67 (G): N 109.454 109.454 109.184 0.270 RESID 67 (G): C 172.080 172.080 174.633 -2.553 RESID 67 (G): CA 47.245 47.245 45.547 1.698 RESID 67 (G): H 8.736 8.736 8.904 -0.168 RESID 68 (K): N 118.551 118.551 119.636 -1.085 RESID 68 (K): HA 3.851 3.851 4.110 -0.259 RESID 68 (K): C 174.455 174.455 177.153 -2.698 RESID 68 (K): CA 58.697 58.697 57.358 1.339 RESID 68 (K): CB 32.350 32.350 31.847 0.503 RESID 68 (K): H 7.968 7.968 7.812 0.156 RESID 69 (Y): N 115.203 115.203 116.780 -1.577 RESID 69 (Y): HA 4.213 4.213 4.383 -0.170 RESID 69 (Y): C 171.772 171.772 178.084 -6.312 RESID 69 (Y): CA 59.212 59.212 60.164 -0.952 RESID 69 (Y): CB 38.555 38.555 39.099 -0.544 RESID 69 (Y): H 6.826 6.826 7.388 -0.562 RESID 70 (F): N 112.140 112.140 115.620 -3.480 RESID 70 (F): HA 4.629 4.629 4.536 0.093 RESID 70 (F): C 171.998 171.998 176.924 -4.926 RESID 70 (F): CA 57.245 57.245 59.034 -1.789 RESID 70 (F): CB 40.329 40.329 38.572 1.758 RESID 70 (F): H 7.327 7.327 7.759 -0.432 RESID 71 (K): N 113.603 113.603 120.038 -6.435 RESID 71 (K): HA 3.875 3.875 4.044 -0.169 RESID 71 (K): C 172.963 172.963 176.117 -3.154 RESID 71 (K): CA 59.667 59.667 58.885 0.782 RESID 71 (K): CB 33.074 33.074 32.707 0.367 RESID 71 (K): H 6.925 6.925 8.197 -1.272 RESID 72 (D): N 110.434 110.434 111.906 -1.472 RESID 72 (D): HA 4.441 4.441 4.966 -0.525 RESID 72 (D): C 172.750 172.750 176.285 -3.535 RESID 72 (D): CA 52.378 52.378 52.556 -0.178 RESID 72 (D): CB 42.426 42.426 43.440 -1.014 RESID 72 (D): H 7.363 7.363 7.463 -0.100 RESID 73 (L): N 120.273 120.273 119.436 0.837 RESID 73 (L): HA 3.920 3.920 3.949 -0.029 RESID 73 (L): C 176.648 176.648 178.915 -2.267 RESID 73 (L): CA 58.120 58.120 58.337 -0.216 RESID 73 (L): CB 42.574 42.574 41.831 0.743 RESID 73 (L): H 9.983 9.983 8.731 1.252 RESID 74 (N): N 119.506 119.506 116.774 2.732 RESID 74 (N): HA 4.405 4.405 4.373 0.032 RESID 74 (N): C 174.659 174.659 177.187 -2.528 RESID 74 (N): CA 56.287 56.287 56.083 0.204 RESID 74 (N): CB 37.579 37.579 37.863 -0.284 RESID 74 (N): H 7.893 7.893 8.080 -0.187 RESID 75 (A): N 125.068 125.068 122.861 2.207 RESID 75 (A): HA 4.097 4.097 4.119 -0.022 RESID 75 (A): C 177.809 177.809 179.721 -1.912 RESID 75 (A): CA 55.365 55.365 54.677 0.688 RESID 75 (A): CB 18.572 18.572 18.441 0.131 RESID 75 (A): H 8.951 8.951 7.705 1.246 RESID 76 (I): N 119.561 119.561 118.660 0.901 RESID 76 (I): HA 3.615 3.615 3.390 0.225 RESID 76 (I): C 175.344 175.344 177.684 -2.340 RESID 76 (I): CA 65.272 65.272 65.132 0.140 RESID 76 (I): CB 39.056 39.056 37.820 1.236 RESID 76 (I): H 8.386 8.386 7.961 0.425 RESID 77 (S): N 114.090 114.090 115.478 -1.388 RESID 77 (S): HA 3.878 3.878 4.118 -0.240 RESID 77 (S): C 173.592 173.592 176.229 -2.637 RESID 77 (S): CA 62.733 62.733 61.691 1.042 RESID 77 (S): CB 62.864 62.864 63.035 -0.171 RESID 77 (S): H 8.250 8.250 8.277 -0.027 RESID 78 (R): N 121.670 121.670 118.058 3.612 RESID 78 (R): HA 4.129 4.129 4.472 -0.343 RESID 78 (R): C 176.111 176.111 178.714 -2.603 RESID 78 (R): CA 59.328 59.328 59.005 0.323 RESID 78 (R): CB 29.814 29.814 29.491 0.323 RESID 78 (R): H 8.086 8.086 7.709 0.377 RESID 79 (T): N 118.928 118.928 114.461 4.467 RESID 79 (T): HA 4.525 4.525 4.318 0.207 RESID 79 (T): C 173.364 173.364 176.093 -2.729 RESID 79 (T): CA 68.289 68.289 65.020 3.269 RESID 79 (T): CB 67.268 67.268 68.689 -1.421 RESID 79 (T): H 8.351 8.351 7.477 0.874 RESID 80 (V): N 120.643 120.643 121.880 -1.237 RESID 80 (V): HA 3.339 3.339 3.582 -0.243 RESID 80 (V): C 174.438 174.438 177.733 -3.295 RESID 80 (V): CA 67.603 67.603 66.484 1.119 RESID 80 (V): CB 31.532 31.532 31.574 -0.042 RESID 80 (V): H 8.242 8.242 7.944 0.298 RESID 81 (E): N 118.067 118.067 118.974 -0.907 RESID 81 (E): HA 3.943 3.943 3.962 -0.019 RESID 81 (E): C 176.961 176.961 178.759 -1.798 RESID 81 (E): CA 59.974 59.974 59.512 0.462 RESID 81 (E): CB 29.817 29.817 29.213 0.604 RESID 81 (E): H 8.296 8.296 8.101 0.195 RESID 82 (Q): N 119.947 119.947 120.369 -0.422 RESID 82 (Q): HA 4.110 4.110 4.143 -0.033 RESID 82 (Q): C 176.023 176.023 178.156 -2.133 RESID 82 (Q): CA 58.991 58.991 58.370 0.621 RESID 82 (Q): CB 28.136 28.136 28.282 -0.146 RESID 82 (Q): H 8.444 8.444 7.493 0.951 RESID 83 (L): N 119.916 119.916 119.641 0.275 RESID 83 (L): HA 4.075 4.075 4.030 0.045 RESID 83 (L): C 177.753 177.753 179.212 -1.459 RESID 83 (L): CA 57.453 57.453 57.264 0.188 RESID 83 (L): CB 41.673 41.673 41.247 0.426 RESID 83 (L): H 8.149 8.149 8.489 -0.340 RESID 84 (K): N 121.059 121.059 120.608 0.451 RESID 84 (K): HA 3.951 3.951 3.918 0.033 RESID 84 (K): C 176.055 176.055 178.247 -2.192 RESID 84 (K): CA 59.328 59.328 59.258 0.070 RESID 84 (K): CB 32.291 32.291 31.779 0.512 RESID 84 (K): H 8.373 8.373 7.881 0.492 RESID 85 (A): N 122.134 122.134 121.194 0.940 RESID 85 (A): HA 4.188 4.188 4.141 0.047 RESID 85 (A): C 177.240 177.240 180.042 -2.802 RESID 85 (A): CA 54.423 54.423 55.048 -0.625 RESID 85 (A): CB 18.193 18.193 18.001 0.192 RESID 85 (A): H 7.854 7.854 7.480 0.374 RESID 86 (E): N 117.813 117.813 117.754 0.059 RESID 86 (E): HA 4.115 4.115 3.989 0.126 RESID 86 (E): C 175.547 175.547 179.161 -3.614 RESID 86 (E): CA 58.199 58.199 59.116 -0.917 RESID 86 (E): CB 29.841 29.841 29.108 0.734 RESID 86 (E): H 8.059 8.059 8.283 -0.224 RESID 87 (S): N 114.771 114.771 114.942 -0.171 RESID 87 (S): HA 4.362 4.362 4.244 0.118 RESID 87 (S): C 172.405 172.405 176.214 -3.809 RESID 87 (S): CA 59.806 59.806 60.633 -0.827 RESID 87 (S): CB 63.528 63.528 63.094 0.434 RESID 87 (S): H 7.908 7.908 7.916 -0.008 RESID 88 (A): N 124.277 124.277 123.186 1.091 RESID 88 (A): HA 4.284 4.284 4.195 0.089 RESID 88 (A): C 175.489 175.489 178.828 -3.339 RESID 88 (A): CA 53.087 53.087 54.187 -1.100 RESID 88 (A): CB 18.792 18.792 19.152 -0.360 RESID 88 (A): H 7.812 7.812 7.658 0.154 RESID 89 (L): N 119.411 119.411 118.647 0.764 RESID 89 (L): HA 4.219 4.219 4.234 -0.015 RESID 89 (L): C 175.025 175.025 178.125 -3.100 RESID 89 (L): CA 55.608 55.608 55.692 -0.084 RESID 89 (L): CB 42.213 42.213 42.492 -0.279 RESID 89 (L): H 7.769 7.769 8.193 -0.424 N HA C CA CB H RESID 3 (G): -1.085 ----- -3.425 0.174 ----- 0.251 RESID 4 (E): -2.429 0.190 -3.427 -0.636 0.154 -0.003 RESID 5 (E): 2.681 0.145 -2.904 -0.755 0.784 0.337 RESID 6 (V): 1.270 -0.148 -3.895 0.385 1.007 -0.028 RESID 7 (K): -0.629 -0.171 -3.731 0.404 0.099 0.419 RESID 8 (E): -2.120 0.212 -2.357 -0.831 -0.275 -0.185 RESID 9 (K): -0.309 -0.088 -1.919 0.195 -0.151 0.474 RESID 10 (I): 0.393 -0.017 -3.720 0.596 -0.406 -0.009 RESID 11 (R): 1.445 -0.354 -3.405 1.652 1.303 0.600 RESID 12 (R): -3.659 -0.144 -3.780 0.220 -0.042 0.386 RESID 13 (Y): -0.550 -0.042 -2.563 0.949 0.760 0.221 RESID 14 (I): -1.568 -0.170 -2.078 0.033 0.143 0.329 RESID 15 (M): -0.846 -0.176 -3.686 0.225 0.664 0.971 RESID 16 (E): -2.727 -0.114 -3.705 0.072 0.733 0.929 RESID 17 (D): -2.117 0.213 -3.863 -0.516 2.050 0.355 RESID 18 (L): -3.874 0.389 -2.625 -0.752 -1.188 -0.071 RESID 19 (I): 5.462 -0.122 -2.242 1.832 -1.260 0.057 RESID 20 (G): 1.448 ----- ----- -0.592 ----- 0.265 RESID 21 (P): ----- -0.132 -2.531 0.802 0.075 ----- RESID 22 (S): -2.648 -0.046 -1.809 1.128 1.963 0.073 RESID 23 (A): 0.380 -0.332 -1.013 0.553 -0.738 0.489 RESID 24 (K): -1.667 0.028 -4.006 0.704 -0.057 0.293 RESID 25 (E): 0.548 0.140 -2.234 -0.815 0.113 -0.302 RESID 26 (D): 3.384 -0.162 -2.923 0.409 0.150 -0.115 RESID 27 (E): -0.940 -0.117 -4.098 -1.257 0.075 -0.062 RESID 28 (L): 1.343 0.505 -3.462 0.239 2.608 0.089 RESID 29 (D): 2.336 0.016 -3.018 0.248 -1.310 0.538 RESID 30 (D): -0.416 -0.161 -4.205 0.750 -0.631 -0.277 RESID 31 (Q): -4.465 0.087 -1.762 -0.468 -0.150 0.481 RESID 32 (T): 2.773 -0.404 ----- 1.285 1.020 0.316 RESID 33 (P): ----- 0.165 -4.943 -1.226 -1.719 ----- RESID 34 (L): 2.139 0.070 -1.865 -0.295 0.974 -0.148 RESID 35 (L): 0.827 0.405 -1.125 -0.378 -0.396 0.704 RESID 36 (E): 1.368 -0.043 -2.746 0.359 0.194 -0.337 RESID 37 (W): -3.439 0.431 -3.398 -1.970 -0.636 -0.024 RESID 38 (G): -0.431 ----- -3.780 0.486 ----- -0.056 RESID 39 (I): 6.448 -0.438 -1.038 1.863 0.278 0.309 RESID 40 (L): -7.510 0.435 -2.850 -1.406 1.464 -0.288 RESID 41 (N): -4.546 -0.242 -3.354 0.367 -0.343 -0.057 RESID 42 (S): -0.336 -0.233 -4.453 0.376 3.153 0.606 RESID 43 (M): -1.146 0.139 ----- 0.422 0.446 0.494 RESID 44 (N): 0.165 0.072 -1.160 -1.172 -0.490 -0.130 RESID 45 (I): 0.466 0.037 -2.512 1.212 0.032 0.484 RESID 46 (V): 3.981 0.024 -2.144 -0.051 0.184 -0.165 RESID 47 (K): -1.045 -0.154 ----- 1.076 0.571 -0.726 RESID 48 (L): -0.446 0.089 -3.801 -0.276 -0.189 0.340 RESID 49 (M): 0.671 -0.295 -2.294 1.070 0.489 0.553 RESID 50 (V): 6.233 -0.384 -3.272 1.784 0.631 0.198 RESID 51 (Y): -0.634 0.127 -2.333 -0.063 -0.372 0.363 RESID 52 (I): -0.395 -0.402 -2.698 1.395 1.249 -0.133 RESID 53 (R): 1.613 -0.113 -1.465 -0.185 0.362 0.170 RESID 54 (D): 1.262 -0.132 -2.431 0.708 -0.989 1.216 RESID 55 (E): -1.236 0.309 -2.761 -1.022 -0.325 0.501 RESID 56 (M): -2.091 0.144 -2.904 -0.414 -0.023 -0.194 RESID 57 (G): 1.037 ----- -1.906 1.309 ----- -0.706 RESID 58 (V): -1.619 -0.121 -3.858 0.043 0.790 -0.605 RESID 59 (S): 1.484 -0.101 -3.411 0.163 -0.848 0.295 RESID 60 (I): -1.363 -0.299 ----- 0.161 0.461 0.003 RESID 61 (P): ----- -0.088 ----- 0.156 -0.266 ----- RESID 62 (S): ----- -0.172 -2.550 0.504 -0.186 ----- RESID 63 (T): -4.952 -0.253 -2.586 -0.954 0.468 -0.780 RESID 64 (H): 3.033 0.008 -3.192 1.163 -0.070 0.464 RESID 65 (I): -2.580 -0.091 -3.851 -0.173 0.492 -0.064 RESID 66 (T): -5.702 -0.040 -2.446 -0.950 -0.927 -0.209 RESID 67 (G): 0.270 ----- -2.553 1.698 ----- -0.168 RESID 68 (K): -1.085 -0.259 -2.698 1.339 0.503 0.156 RESID 69 (Y): -1.577 -0.170 -6.312 -0.952 -0.544 -0.562 RESID 70 (F): -3.480 0.093 -4.926 -1.789 1.758 -0.432 RESID 71 (K): -6.435 -0.169 -3.154 0.782 0.367 -1.272 RESID 72 (D): -1.472 -0.525 -3.535 -0.178 -1.014 -0.100 RESID 73 (L): 0.837 -0.029 -2.267 -0.216 0.743 1.252 RESID 74 (N): 2.732 0.032 -2.528 0.204 -0.284 -0.187 RESID 75 (A): 2.207 -0.022 -1.912 0.688 0.131 1.246 RESID 76 (I): 0.901 0.225 -2.340 0.140 1.236 0.425 RESID 77 (S): -1.388 -0.240 -2.637 1.042 -0.171 -0.027 RESID 78 (R): 3.612 -0.343 -2.603 0.323 0.323 0.377 RESID 79 (T): 4.467 0.207 -2.729 3.269 -1.421 0.874 RESID 80 (V): -1.237 -0.243 -3.295 1.119 -0.042 0.298 RESID 81 (E): -0.907 -0.019 -1.798 0.462 0.604 0.195 RESID 82 (Q): -0.422 -0.033 -2.133 0.621 -0.146 0.951 RESID 83 (L): 0.275 0.045 -1.459 0.188 0.426 -0.340 RESID 84 (K): 0.451 0.033 -2.192 0.070 0.512 0.492 RESID 85 (A): 0.940 0.047 -2.802 -0.625 0.192 0.374 RESID 86 (E): 0.059 0.126 -3.614 -0.917 0.734 -0.224 RESID 87 (S): -0.171 0.118 -3.809 -0.827 0.434 -0.008 RESID 88 (A): 1.091 0.089 -3.339 -1.100 -0.360 0.154 RESID 89 (L): 0.764 -0.015 -3.100 -0.084 -0.279 -0.424 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 83 Average Difference: 0.204 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 93 Average Difference: 0.011 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 3.060 ppm Count: 82 Average Difference: 2.913 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 88 Average Difference: -0.167 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 0.865 ppm Count: 83 Average Difference: -0.193 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 83 Average Difference: -0.144 +/- 0.460 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.887 -0.183 RESID 2 (D): C 173.822 173.822 176.627 -2.805 RESID 2 (D): CA 54.130 54.130 53.588 0.542 RESID 2 (D): CB 41.601 41.601 41.156 0.445 RESID 3 (G): N 109.376 109.376 109.328 0.048 RESID 3 (G): C 172.786 172.786 175.161 -2.375 RESID 3 (G): CA 46.704 46.704 47.362 -0.658 RESID 3 (G): H 8.712 8.712 8.456 0.256 RESID 4 (E): N 120.623 120.623 120.478 0.145 RESID 4 (E): HA 4.207 4.207 4.020 0.187 RESID 4 (E): C 175.198 175.198 178.683 -3.485 RESID 4 (E): CA 58.159 58.159 59.311 -1.152 RESID 4 (E): CB 29.793 29.793 28.606 1.187 RESID 4 (E): H 8.280 8.280 8.716 -0.436 RESID 5 (E): N 121.684 121.684 120.127 1.557 RESID 5 (E): HA 4.173 4.173 4.146 0.027 RESID 5 (E): C 175.720 175.720 179.002 -3.282 RESID 5 (E): CA 58.648 58.648 58.730 -0.082 RESID 5 (E): CB 29.819 29.819 29.294 0.525 RESID 5 (E): H 8.254 8.254 7.526 0.728 RESID 6 (V): N 120.195 120.195 120.694 -0.499 RESID 6 (V): HA 3.594 3.594 3.817 -0.223 RESID 6 (V): C 174.638 174.638 177.823 -3.185 RESID 6 (V): CA 66.621 66.621 65.020 1.601 RESID 6 (V): CB 32.041 32.041 31.881 0.160 RESID 6 (V): H 8.137 8.137 7.644 0.493 RESID 7 (K): N 118.688 118.688 119.768 -1.080 RESID 7 (K): HA 3.776 3.776 3.961 -0.185 RESID 7 (K): C 175.192 175.192 178.592 -3.400 RESID 7 (K): CA 60.903 60.903 60.584 0.319 RESID 7 (K): CB 32.251 32.251 32.233 0.018 RESID 7 (K): H 8.099 8.099 8.255 -0.156 RESID 8 (E): N 117.138 117.138 119.343 -2.205 RESID 8 (E): HA 4.188 4.188 4.074 0.114 RESID 8 (E): C 176.405 176.405 179.081 -2.676 RESID 8 (E): CA 58.635 58.635 59.428 -0.793 RESID 8 (E): CB 29.149 29.149 29.459 -0.310 RESID 8 (E): H 7.875 7.875 7.779 0.096 RESID 9 (K): N 119.639 119.639 119.353 0.286 RESID 9 (K): HA 4.072 4.072 4.165 -0.093 RESID 9 (K): C 177.376 177.376 179.245 -1.869 RESID 9 (K): CA 59.994 59.994 59.780 0.214 RESID 9 (K): CB 32.471 32.471 32.578 -0.107 RESID 9 (K): H 8.102 8.102 7.788 0.314 RESID 10 (I): N 119.456 119.456 119.305 0.151 RESID 10 (I): HA 3.713 3.713 3.747 -0.034 RESID 10 (I): C 174.153 174.153 177.869 -3.716 RESID 10 (I): CA 65.549 65.549 64.896 0.653 RESID 10 (I): CB 37.522 37.522 38.038 -0.516 RESID 10 (I): H 8.210 8.210 7.698 0.512 RESID 11 (R): N 121.172 121.172 119.028 2.144 RESID 11 (R): HA 3.608 3.608 4.049 -0.441 RESID 11 (R): C 174.925 174.925 178.482 -3.557 RESID 11 (R): CA 60.617 60.617 58.756 1.861 RESID 11 (R): CB 30.480 30.480 29.364 1.116 RESID 11 (R): H 8.851 8.851 8.295 0.556 RESID 12 (R): N 116.578 116.578 120.209 -3.631 RESID 12 (R): HA 3.935 3.935 4.114 -0.179 RESID 12 (R): C 174.817 174.817 178.334 -3.517 RESID 12 (R): CA 59.162 59.162 58.732 0.430 RESID 12 (R): CB 29.476 29.476 29.555 -0.079 RESID 12 (R): H 8.126 8.126 8.047 0.079 RESID 13 (Y): N 119.994 119.994 121.121 -1.127 RESID 13 (Y): HA 4.047 4.047 4.114 -0.067 RESID 13 (Y): C 175.273 175.273 177.879 -2.606 RESID 13 (Y): CA 61.856 61.856 60.856 1.000 RESID 13 (Y): CB 38.459 38.459 37.653 0.806 RESID 13 (Y): H 7.758 7.758 7.709 0.049 RESID 14 (I): N 117.754 117.754 119.488 -1.734 RESID 14 (I): HA 3.239 3.239 3.421 -0.182 RESID 14 (I): C 175.425 175.425 177.252 -1.827 RESID 14 (I): CA 65.826 65.826 65.508 0.318 RESID 14 (I): CB 37.782 37.782 37.632 0.150 RESID 14 (I): H 8.464 8.464 8.249 0.215 RESID 15 (M): N 116.173 116.173 117.996 -1.823 RESID 15 (M): HA 3.939 3.939 4.074 -0.136 RESID 15 (M): C 174.676 174.676 178.030 -3.354 RESID 15 (M): CA 59.276 59.276 59.139 0.137 RESID 15 (M): CB 32.885 32.885 32.373 0.512 RESID 15 (M): H 8.265 8.265 7.666 0.599 RESID 16 (E): N 116.398 116.398 117.775 -1.377 RESID 16 (E): HA 3.980 3.980 4.055 -0.075 RESID 16 (E): C 175.158 175.158 178.215 -3.057 RESID 16 (E): CA 58.767 58.767 58.437 0.330 RESID 16 (E): CB 30.078 30.078 29.637 0.441 RESID 16 (E): H 8.619 8.619 7.851 0.768 RESID 17 (D): N 116.973 116.973 117.339 -0.366 RESID 17 (D): HA 4.591 4.591 4.535 0.056 RESID 17 (D): C 174.240 174.240 177.601 -3.361 RESID 17 (D): CA 55.438 55.438 55.362 0.076 RESID 17 (D): CB 42.657 42.657 41.847 0.810 RESID 17 (D): H 8.119 8.119 7.709 0.410 RESID 18 (L): N 115.667 115.667 119.919 -4.252 RESID 18 (L): HA 4.488 4.488 4.218 0.270 RESID 18 (L): C 175.062 175.062 177.976 -2.914 RESID 18 (L): CA 56.075 56.075 56.450 -0.375 RESID 18 (L): CB 41.096 41.096 42.626 -1.530 RESID 18 (L): H 7.162 7.162 7.182 -0.020 RESID 19 (I): N 120.763 120.763 116.964 3.799 RESID 19 (I): HA 3.979 3.979 4.130 -0.151 RESID 19 (I): C 174.557 174.557 176.174 -1.617 RESID 19 (I): CA 63.809 63.809 61.789 2.020 RESID 19 (I): CB 38.044 38.044 39.038 -0.994 RESID 19 (I): H 8.017 8.017 7.981 0.036 RESID 20 (G): N 108.619 108.619 110.167 -1.548 RESID 20 (G): CA 44.560 44.560 45.271 -0.711 RESID 20 (G): H 8.126 8.126 8.458 -0.332 RESID 21 (P): HA 4.385 4.385 4.410 -0.025 RESID 21 (P): C 174.855 174.855 177.497 -2.642 RESID 21 (P): CA 64.406 64.406 63.972 0.434 RESID 21 (P): CB 32.027 32.027 31.992 0.035 RESID 22 (S): N 114.165 114.165 116.208 -2.043 RESID 22 (S): HA 4.394 4.394 4.467 -0.073 RESID 22 (S): C 171.708 171.708 173.361 -1.653 RESID 22 (S): CA 58.871 58.871 57.636 1.235 RESID 22 (S): CB 63.473 63.473 62.080 1.393 RESID 22 (S): H 8.279 8.279 8.250 0.029 RESID 23 (A): N 125.151 125.151 122.939 2.212 RESID 23 (A): HA 4.250 4.250 4.640 -0.390 RESID 23 (A): C 174.903 174.903 175.578 -0.675 RESID 23 (A): CA 52.851 52.851 51.496 1.355 RESID 23 (A): CB 19.376 19.376 19.815 -0.439 RESID 23 (A): H 8.040 8.040 7.176 0.864 RESID 24 (K): N 120.823 120.823 121.410 -0.587 RESID 24 (K): HA 4.346 4.346 4.299 0.047 RESID 24 (K): C 174.522 174.522 178.298 -3.776 RESID 24 (K): CA 55.938 55.938 55.642 0.297 RESID 24 (K): CB 33.187 33.187 33.270 -0.083 RESID 24 (K): H 8.306 8.306 7.901 0.405 RESID 25 (E): N 121.186 121.186 121.104 0.082 RESID 25 (E): HA 4.114 4.114 4.052 0.062 RESID 25 (E): C 173.808 173.808 176.403 -2.595 RESID 25 (E): CA 58.023 58.023 59.472 -1.449 RESID 25 (E): CB 29.769 29.769 29.510 0.259 RESID 25 (E): H 8.569 8.569 8.847 -0.278 RESID 26 (D): N 117.111 117.111 114.913 2.198 RESID 26 (D): HA 4.569 4.569 4.732 -0.163 RESID 26 (D): C 173.265 173.265 176.238 -2.973 RESID 26 (D): CA 54.061 54.061 53.723 0.338 RESID 26 (D): CB 40.742 40.742 40.820 -0.078 RESID 26 (D): H 8.139 8.139 8.199 -0.060 RESID 27 (E): N 118.932 118.932 119.929 -0.997 RESID 27 (E): HA 4.239 4.239 4.566 -0.327 RESID 27 (E): C 172.838 172.838 176.463 -3.625 RESID 27 (E): CA 56.645 56.645 58.304 -1.659 RESID 27 (E): CB 30.703 30.703 30.833 -0.130 RESID 27 (E): H 7.859 7.859 7.970 -0.111 RESID 28 (L): N 121.726 121.726 119.871 1.855 RESID 28 (L): HA 4.570 4.570 4.330 0.240 RESID 28 (L): C 172.438 172.438 175.626 -3.188 RESID 28 (L): CA 54.503 54.503 55.162 -0.659 RESID 28 (L): CB 43.342 43.342 40.998 2.344 RESID 28 (L): H 7.671 7.671 7.753 -0.082 RESID 29 (D): N 126.685 126.685 122.596 4.089 RESID 29 (D): HA 4.822 4.822 4.788 0.034 RESID 29 (D): C 173.732 173.732 176.405 -2.673 RESID 29 (D): CA 52.855 52.855 53.137 -0.282 RESID 29 (D): CB 43.124 43.124 45.067 -1.943 RESID 29 (D): H 8.950 8.950 7.490 1.460 RESID 30 (D): N 120.317 120.317 118.860 1.457 RESID 30 (D): HA 4.247 4.247 4.351 -0.104 RESID 30 (D): C 172.143 172.143 176.086 -3.943 RESID 30 (D): CA 57.352 57.352 57.086 0.266 RESID 30 (D): CB 40.160 40.160 40.357 -0.197 RESID 30 (D): H 8.500 8.500 8.606 -0.106 RESID 31 (Q): N 111.109 111.109 116.563 -5.454 RESID 31 (Q): HA 4.590 4.590 4.491 0.099 RESID 31 (Q): C 174.343 174.343 175.396 -1.053 RESID 31 (Q): CA 54.437 54.437 54.742 -0.305 RESID 31 (Q): CB 30.038 30.038 29.320 0.718 RESID 31 (Q): H 8.234 8.234 8.182 0.052 RESID 32 (T): N 123.333 123.333 118.743 4.590 RESID 32 (T): HA 3.856 3.856 4.223 -0.367 RESID 32 (T): CA 62.805 62.805 61.575 1.230 RESID 32 (T): CB 69.907 69.907 68.837 1.070 RESID 32 (T): H 7.663 7.663 7.277 0.386 RESID 33 (P): HA 4.823 4.823 4.602 0.221 RESID 33 (P): C 172.190 172.190 176.851 -4.661 RESID 33 (P): CA 61.670 61.670 62.699 -1.029 RESID 33 (P): CB 29.880 29.880 31.289 -1.409 RESID 34 (L): N 126.562 126.562 124.070 2.492 RESID 34 (L): HA 3.820 3.820 3.733 0.087 RESID 34 (L): C 176.590 176.590 178.550 -1.960 RESID 34 (L): CA 57.808 57.808 58.118 -0.310 RESID 34 (L): CB 42.569 42.569 41.641 0.928 RESID 34 (L): H 7.988 7.988 8.247 -0.259 RESID 35 (L): N 117.687 117.687 117.248 0.439 RESID 35 (L): HA 4.539 4.539 4.142 0.397 RESID 35 (L): C 178.411 178.411 179.090 -0.679 RESID 35 (L): CA 56.531 56.531 57.543 -1.012 RESID 35 (L): CB 41.338 41.338 41.877 -0.538 RESID 35 (L): H 8.184 8.184 7.490 0.694 RESID 36 (E): N 121.488 121.488 118.541 2.947 RESID 36 (E): HA 4.118 4.118 4.160 -0.042 RESID 36 (E): C 175.984 175.984 178.356 -2.372 RESID 36 (E): CA 59.264 59.264 58.947 0.318 RESID 36 (E): CB 29.608 29.608 29.067 0.541 RESID 36 (E): H 7.857 7.857 8.111 -0.254 RESID 37 (W): N 115.319 115.319 118.795 -3.476 RESID 37 (W): HA 4.950 4.950 4.589 0.361 RESID 37 (W): C 174.270 174.270 177.682 -3.412 RESID 37 (W): CA 56.075 56.075 57.928 -1.853 RESID 37 (W): CB 29.050 29.050 29.262 -0.211 RESID 37 (W): H 8.180 8.180 8.101 0.079 RESID 38 (G): N 106.793 106.793 106.675 0.118 RESID 38 (G): C 171.784 171.784 175.320 -3.536 RESID 38 (G): CA 46.275 46.275 46.072 0.204 RESID 38 (G): H 7.704 7.704 7.789 -0.085 RESID 39 (I): N 120.597 120.597 114.396 6.201 RESID 39 (I): HA 3.753 3.753 4.045 -0.292 RESID 39 (I): C 174.148 174.148 175.825 -1.677 RESID 39 (I): CA 63.934 63.934 62.850 1.084 RESID 39 (I): CB 38.673 38.673 38.144 0.529 RESID 39 (I): H 7.697 7.697 7.454 0.243 RESID 40 (L): N 115.102 115.102 120.579 -5.477 RESID 40 (L): HA 4.934 4.934 4.471 0.463 RESID 40 (L): C 172.286 172.286 175.664 -3.378 RESID 40 (L): CA 52.249 52.249 53.411 -1.162 RESID 40 (L): CB 43.454 43.454 40.409 3.045 RESID 40 (L): H 7.307 7.307 7.604 -0.297 RESID 41 (N): N 117.306 117.306 120.911 -3.605 RESID 41 (N): HA 4.589 4.589 4.764 -0.175 RESID 41 (N): C 171.807 171.807 175.731 -3.924 RESID 41 (N): CA 52.017 52.017 52.811 -0.794 RESID 41 (N): CB 39.872 39.872 42.172 -2.300 RESID 41 (N): H 8.466 8.466 8.336 0.130 RESID 42 (S): N 113.236 113.236 118.961 -5.725 RESID 42 (S): HA 4.116 4.116 4.159 -0.043 RESID 42 (S): C 171.631 171.631 176.565 -4.934 RESID 42 (S): CA 60.951 60.951 61.598 -0.647 RESID 42 (S): CB 65.868 65.868 62.981 2.887 RESID 42 (S): H 9.138 9.138 8.694 0.444 RESID 43 (M): N 118.797 118.797 117.563 1.234 RESID 43 (M): HA 4.467 4.467 4.300 0.167 RESID 43 (M): CA 57.429 57.429 57.794 -0.365 RESID 43 (M): CB 32.494 32.494 32.071 0.423 RESID 43 (M): H 8.292 8.292 7.951 0.341 RESID 44 (N): N 117.701 117.701 116.182 1.519 RESID 44 (N): HA 4.686 4.686 4.685 0.001 RESID 44 (N): C 175.889 175.889 176.918 -1.029 RESID 44 (N): CA 53.826 53.826 54.717 -0.891 RESID 44 (N): CB 38.484 38.484 39.254 -0.770 RESID 44 (N): H 8.299 8.299 7.829 0.470 RESID 45 (I): N 122.124 122.124 121.457 0.667 RESID 45 (I): HA 3.783 3.783 3.906 -0.123 RESID 45 (I): C 174.370 174.370 177.181 -2.811 RESID 45 (I): CA 64.892 64.892 63.802 1.090 RESID 45 (I): CB 37.778 37.778 38.073 -0.295 RESID 45 (I): H 8.417 8.417 8.129 0.288 RESID 46 (V): N 120.176 120.176 116.642 3.534 RESID 46 (V): HA 3.714 3.714 3.676 0.038 RESID 46 (V): C 175.129 175.129 177.254 -2.125 RESID 46 (V): CA 66.227 66.227 66.128 0.099 RESID 46 (V): CB 31.294 31.294 31.232 0.062 RESID 46 (V): H 7.394 7.394 7.521 -0.127 RESID 47 (K): N 118.640 118.640 119.564 -0.924 RESID 47 (K): HA 4.005 4.005 4.207 -0.202 RESID 47 (K): CA 60.033 60.033 58.857 1.176 RESID 47 (K): CB 32.093 32.093 31.632 0.461 RESID 47 (K): H 7.221 7.221 7.349 -0.128 RESID 48 (L): N 119.812 119.812 120.223 -0.411 RESID 48 (L): HA 4.261 4.261 4.207 0.054 RESID 48 (L): C 175.105 175.105 179.005 -3.900 RESID 48 (L): CA 57.717 57.717 57.872 -0.155 RESID 48 (L): CB 41.683 41.683 41.869 -0.186 RESID 48 (L): H 7.812 7.812 7.474 0.338 RESID 49 (M): N 118.031 118.031 117.372 0.659 RESID 49 (M): HA 3.919 3.919 4.193 -0.274 RESID 49 (M): C 176.673 176.673 178.899 -2.226 RESID 49 (M): CA 60.304 60.304 59.370 0.934 RESID 49 (M): CB 33.071 33.071 32.631 0.440 RESID 49 (M): H 8.583 8.583 7.730 0.853 RESID 50 (V): N 122.370 122.370 117.219 5.151 RESID 50 (V): HA 3.497 3.497 3.807 -0.310 RESID 50 (V): C 173.639 173.639 177.404 -3.765 RESID 50 (V): CA 67.182 67.182 65.578 1.604 RESID 50 (V): CB 31.551 31.551 30.588 0.963 RESID 50 (V): H 8.246 8.246 7.978 0.268 RESID 51 (Y): N 121.444 121.444 123.104 -1.660 RESID 51 (Y): HA 4.110 4.110 3.921 0.189 RESID 51 (Y): C 174.688 174.688 177.474 -2.786 RESID 51 (Y): CA 61.795 61.795 62.104 -0.309 RESID 51 (Y): CB 38.036 38.036 38.327 -0.291 RESID 51 (Y): H 7.774 7.774 7.409 0.365 RESID 52 (I): N 118.347 118.347 118.033 0.314 RESID 52 (I): HA 3.283 3.283 3.549 -0.266 RESID 52 (I): C 175.421 175.421 178.023 -2.602 RESID 52 (I): CA 65.477 65.477 65.430 0.047 RESID 52 (I): CB 38.703 38.703 37.579 1.124 RESID 52 (I): H 8.388 8.388 8.575 -0.187 RESID 53 (R): N 121.323 121.323 119.537 1.786 RESID 53 (R): HA 3.920 3.920 3.979 -0.059 RESID 53 (R): C 176.463 176.463 177.706 -1.243 RESID 53 (R): CA 59.458 59.458 59.791 -0.333 RESID 53 (R): CB 30.296 30.296 30.017 0.279 RESID 53 (R): H 7.831 7.831 8.026 -0.195 RESID 54 (D): N 119.945 119.945 117.958 1.987 RESID 54 (D): HA 4.319 4.319 4.470 -0.151 RESID 54 (D): C 175.314 175.314 178.029 -2.715 RESID 54 (D): CA 57.126 57.126 56.517 0.609 RESID 54 (D): CB 40.074 40.074 41.129 -1.055 RESID 54 (D): H 8.760 8.760 7.549 1.211 RESID 55 (E): N 117.530 117.530 119.510 -1.980 RESID 55 (E): HA 4.239 4.239 3.919 0.320 RESID 55 (E): C 175.224 175.224 177.981 -2.757 RESID 55 (E): CA 56.852 56.852 58.326 -1.474 RESID 55 (E): CB 29.329 29.329 29.492 -0.164 RESID 55 (E): H 8.701 8.701 8.208 0.493 RESID 56 (M): N 113.874 113.874 115.958 -2.084 RESID 56 (M): HA 4.566 4.566 4.420 0.146 RESID 56 (M): C 173.968 173.968 176.663 -2.695 RESID 56 (M): CA 55.539 55.539 54.543 0.996 RESID 56 (M): CB 34.094 34.094 33.436 0.658 RESID 56 (M): H 7.464 7.464 7.646 -0.182 RESID 57 (G): N 107.900 107.900 105.737 2.163 RESID 57 (G): C 171.496 171.496 174.161 -2.665 RESID 57 (G): CA 46.561 46.561 45.211 1.350 RESID 57 (G): H 7.291 7.291 7.727 -0.436 RESID 58 (V): N 117.126 117.126 120.322 -3.196 RESID 58 (V): HA 4.283 4.283 4.259 0.024 RESID 58 (V): C 171.116 171.116 174.947 -3.831 RESID 58 (V): CA 60.487 60.487 60.765 -0.278 RESID 58 (V): CB 34.837 34.837 31.887 2.950 RESID 58 (V): H 6.970 6.970 7.742 -0.772 RESID 59 (S): N 122.188 122.188 122.771 -0.583 RESID 59 (S): HA 4.432 4.432 4.493 -0.061 RESID 59 (S): C 170.766 170.766 174.466 -3.700 RESID 59 (S): CA 56.563 56.563 57.165 -0.602 RESID 59 (S): CB 63.106 63.106 63.238 -0.132 RESID 59 (S): H 8.609 8.609 8.465 0.144 RESID 60 (I): N 128.230 128.230 129.833 -1.603 RESID 60 (I): HA 4.033 4.033 4.271 -0.238 RESID 60 (I): CA 58.127 58.127 58.729 -0.602 RESID 60 (I): CB 38.217 38.217 37.647 0.570 RESID 60 (I): H 8.257 8.257 8.318 -0.061 RESID 61 (P): HA 4.501 4.501 4.618 -0.117 RESID 61 (P): CA 62.352 62.352 62.302 0.050 RESID 61 (P): CB 32.469 32.469 32.633 -0.164 RESID 62 (S): HA 4.058 4.058 4.118 -0.060 RESID 62 (S): C 173.269 173.269 176.706 -3.437 RESID 62 (S): CA 61.511 61.511 60.706 0.805 RESID 62 (S): CB 62.646 62.646 62.963 -0.317 RESID 63 (T): N 110.178 110.178 116.972 -6.794 RESID 63 (T): HA 4.066 4.066 4.182 -0.116 RESID 63 (T): C 172.917 172.917 175.328 -2.411 RESID 63 (T): CA 63.007 63.007 64.237 -1.230 RESID 63 (T): CB 69.323 69.323 68.730 0.593 RESID 63 (T): H 7.307 7.307 8.040 -0.733 RESID 64 (H): N 121.862 121.862 116.104 5.758 RESID 64 (H): HA 4.495 4.495 4.475 0.020 RESID 64 (H): C 171.495 171.495 175.795 -4.300 RESID 64 (H): CA 56.203 56.203 55.563 0.640 RESID 64 (H): CB 29.814 29.814 29.704 0.109 RESID 64 (H): H 8.132 8.132 7.784 0.348 RESID 65 (I): N 118.536 118.536 121.614 -3.078 RESID 65 (I): HA 4.165 4.165 4.121 0.044 RESID 65 (I): C 172.049 172.049 175.442 -3.393 RESID 65 (I): CA 60.576 60.576 61.215 -0.639 RESID 65 (I): CB 35.561 35.561 36.025 -0.464 RESID 65 (I): H 7.223 7.223 7.402 -0.179 RESID 66 (T): N 114.529 114.529 122.069 -7.540 RESID 66 (T): HA 4.635 4.635 4.610 0.025 RESID 66 (T): C 172.176 172.176 174.808 -2.632 RESID 66 (T): CA 59.827 59.827 60.853 -1.026 RESID 66 (T): CB 70.679 70.679 72.016 -1.337 RESID 66 (T): H 7.943 7.943 8.229 -0.286 RESID 67 (G): N 109.454 109.454 110.541 -1.087 RESID 67 (G): C 172.080 172.080 174.529 -2.449 RESID 67 (G): CA 47.245 47.245 46.230 1.014 RESID 67 (G): H 8.736 8.736 8.633 0.103 RESID 68 (K): N 118.551 118.551 118.849 -0.298 RESID 68 (K): HA 3.851 3.851 4.161 -0.310 RESID 68 (K): C 174.455 174.455 176.440 -1.985 RESID 68 (K): CA 58.697 58.697 57.504 1.193 RESID 68 (K): CB 32.350 32.350 32.434 -0.084 RESID 68 (K): H 7.968 7.968 8.117 -0.149 RESID 69 (Y): N 115.203 115.203 117.433 -2.230 RESID 69 (Y): HA 4.213 4.213 4.342 -0.129 RESID 69 (Y): C 171.772 171.772 177.881 -6.109 RESID 69 (Y): CA 59.212 59.212 60.226 -1.014 RESID 69 (Y): CB 38.555 38.555 39.279 -0.724 RESID 69 (Y): H 6.826 6.826 7.488 -0.662 RESID 70 (F): N 112.140 112.140 116.056 -3.916 RESID 70 (F): HA 4.629 4.629 4.644 -0.015 RESID 70 (F): C 171.998 171.998 176.732 -4.734 RESID 70 (F): CA 57.245 57.245 58.374 -1.129 RESID 70 (F): CB 40.329 40.329 38.125 2.204 RESID 70 (F): H 7.327 7.327 8.524 -1.197 RESID 71 (K): N 113.603 113.603 120.837 -7.234 RESID 71 (K): HA 3.875 3.875 4.055 -0.180 RESID 71 (K): C 172.963 172.963 175.419 -2.456 RESID 71 (K): CA 59.667 59.667 59.053 0.614 RESID 71 (K): CB 33.074 33.074 32.914 0.160 RESID 71 (K): H 6.925 6.925 8.252 -1.327 RESID 72 (D): N 110.434 110.434 112.428 -1.994 RESID 72 (D): HA 4.441 4.441 4.898 -0.457 RESID 72 (D): C 172.750 172.750 175.693 -2.943 RESID 72 (D): CA 52.378 52.378 52.404 -0.026 RESID 72 (D): CB 42.426 42.426 44.011 -1.585 RESID 72 (D): H 7.363 7.363 7.431 -0.068 RESID 73 (L): N 120.273 120.273 119.167 1.106 RESID 73 (L): HA 3.920 3.920 4.163 -0.243 RESID 73 (L): C 176.648 176.648 177.887 -1.239 RESID 73 (L): CA 58.120 58.120 56.362 1.758 RESID 73 (L): CB 42.574 42.574 42.423 0.151 RESID 73 (L): H 9.983 9.983 8.681 1.302 RESID 74 (N): N 119.506 119.506 118.707 0.799 RESID 74 (N): HA 4.405 4.405 4.513 -0.108 RESID 74 (N): C 174.659 174.659 177.196 -2.537 RESID 74 (N): CA 56.287 56.287 55.829 0.458 RESID 74 (N): CB 37.579 37.579 38.060 -0.481 RESID 74 (N): H 7.893 7.893 8.333 -0.440 RESID 75 (A): N 125.068 125.068 122.655 2.413 RESID 75 (A): HA 4.097 4.097 4.165 -0.068 RESID 75 (A): C 177.809 177.809 179.472 -1.663 RESID 75 (A): CA 55.365 55.365 54.469 0.896 RESID 75 (A): CB 18.572 18.572 18.403 0.169 RESID 75 (A): H 8.951 8.951 7.775 1.176 RESID 76 (I): N 119.561 119.561 118.592 0.969 RESID 76 (I): HA 3.615 3.615 3.354 0.261 RESID 76 (I): C 175.344 175.344 177.446 -2.102 RESID 76 (I): CA 65.272 65.272 64.696 0.576 RESID 76 (I): CB 39.056 39.056 37.867 1.189 RESID 76 (I): H 8.386 8.386 7.623 0.763 RESID 77 (S): N 114.090 114.090 116.467 -2.377 RESID 77 (S): HA 3.878 3.878 4.073 -0.195 RESID 77 (S): C 173.592 173.592 176.585 -2.993 RESID 77 (S): CA 62.733 62.733 61.786 0.947 RESID 77 (S): CB 62.864 62.864 63.089 -0.225 RESID 77 (S): H 8.250 8.250 8.000 0.250 RESID 78 (R): N 121.670 121.670 120.566 1.104 RESID 78 (R): HA 4.129 4.129 4.247 -0.118 RESID 78 (R): C 176.111 176.111 178.580 -2.469 RESID 78 (R): CA 59.328 59.328 59.187 0.141 RESID 78 (R): CB 29.814 29.814 29.321 0.493 RESID 78 (R): H 8.086 8.086 7.978 0.108 RESID 79 (T): N 118.928 118.928 114.278 4.650 RESID 79 (T): HA 4.525 4.525 4.189 0.336 RESID 79 (T): C 173.364 173.364 176.464 -3.100 RESID 79 (T): CA 68.289 68.289 65.586 2.703 RESID 79 (T): CB 67.268 67.268 68.502 -1.234 RESID 79 (T): H 8.351 8.351 7.484 0.867 RESID 80 (V): N 120.643 120.643 121.773 -1.130 RESID 80 (V): HA 3.339 3.339 3.637 -0.298 RESID 80 (V): C 174.438 174.438 177.714 -3.276 RESID 80 (V): CA 67.603 67.603 66.722 0.881 RESID 80 (V): CB 31.532 31.532 31.555 -0.023 RESID 80 (V): H 8.242 8.242 7.787 0.455 RESID 81 (E): N 118.067 118.067 119.203 -1.136 RESID 81 (E): HA 3.943 3.943 3.901 0.042 RESID 81 (E): C 176.961 176.961 178.978 -2.017 RESID 81 (E): CA 59.974 59.974 59.650 0.324 RESID 81 (E): CB 29.817 29.817 29.301 0.516 RESID 81 (E): H 8.296 8.296 8.357 -0.061 RESID 82 (Q): N 119.947 119.947 120.186 -0.239 RESID 82 (Q): HA 4.110 4.110 4.115 -0.005 RESID 82 (Q): C 176.023 176.023 178.176 -2.153 RESID 82 (Q): CA 58.991 58.991 58.486 0.505 RESID 82 (Q): CB 28.136 28.136 28.280 -0.144 RESID 82 (Q): H 8.444 8.444 7.627 0.817 RESID 83 (L): N 119.916 119.916 119.502 0.414 RESID 83 (L): HA 4.075 4.075 4.062 0.013 RESID 83 (L): C 177.753 177.753 179.119 -1.366 RESID 83 (L): CA 57.453 57.453 57.964 -0.511 RESID 83 (L): CB 41.673 41.673 41.445 0.228 RESID 83 (L): H 8.149 8.149 8.417 -0.268 RESID 84 (K): N 121.059 121.059 119.873 1.186 RESID 84 (K): HA 3.951 3.951 4.014 -0.063 RESID 84 (K): C 176.055 176.055 178.649 -2.594 RESID 84 (K): CA 59.328 59.328 59.335 -0.007 RESID 84 (K): CB 32.291 32.291 32.279 0.012 RESID 84 (K): H 8.373 8.373 8.092 0.281 RESID 85 (A): N 122.134 122.134 122.404 -0.270 RESID 85 (A): HA 4.188 4.188 4.114 0.074 RESID 85 (A): C 177.240 177.240 179.951 -2.711 RESID 85 (A): CA 54.423 54.423 55.158 -0.736 RESID 85 (A): CB 18.193 18.193 18.171 0.022 RESID 85 (A): H 7.854 7.854 7.639 0.215 RESID 86 (E): N 117.813 117.813 117.900 -0.087 RESID 86 (E): HA 4.115 4.115 4.067 0.048 RESID 86 (E): C 175.547 175.547 179.114 -3.567 RESID 86 (E): CA 58.199 58.199 58.866 -0.667 RESID 86 (E): CB 29.841 29.841 29.210 0.631 RESID 86 (E): H 8.059 8.059 8.252 -0.193 RESID 87 (S): N 114.771 114.771 114.577 0.194 RESID 87 (S): HA 4.362 4.362 4.307 0.055 RESID 87 (S): C 172.405 172.405 175.716 -3.311 RESID 87 (S): CA 59.806 59.806 60.365 -0.559 RESID 87 (S): CB 63.528 63.528 62.989 0.539 RESID 87 (S): H 7.908 7.908 7.900 0.008 RESID 88 (A): N 124.277 124.277 122.857 1.420 RESID 88 (A): HA 4.284 4.284 4.234 0.050 RESID 88 (A): C 175.489 175.489 178.790 -3.301 RESID 88 (A): CA 53.087 53.087 54.006 -0.919 RESID 88 (A): CB 18.792 18.792 19.032 -0.239 RESID 88 (A): H 7.812 7.812 7.550 0.262 RESID 89 (L): N 119.411 119.411 118.091 1.320 RESID 89 (L): HA 4.219 4.219 4.199 0.020 RESID 89 (L): C 175.025 175.025 177.885 -2.860 RESID 89 (L): CA 55.608 55.608 56.345 -0.737 RESID 89 (L): CB 42.213 42.213 42.503 -0.290 RESID 89 (L): H 7.769 7.769 7.844 -0.075 N HA C CA CB H RESID 3 (G): 0.048 ----- -2.375 -0.658 ----- 0.256 RESID 4 (E): 0.145 0.187 -3.485 -1.152 1.187 -0.436 RESID 5 (E): 1.557 0.027 -3.282 -0.082 0.525 0.728 RESID 6 (V): -0.499 -0.223 -3.185 1.601 0.160 0.493 RESID 7 (K): -1.080 -0.185 -3.400 0.319 0.018 -0.156 RESID 8 (E): -2.205 0.114 -2.676 -0.793 -0.310 0.096 RESID 9 (K): 0.286 -0.093 -1.869 0.214 -0.107 0.314 RESID 10 (I): 0.151 -0.034 -3.716 0.653 -0.516 0.512 RESID 11 (R): 2.144 -0.441 -3.557 1.861 1.116 0.556 RESID 12 (R): -3.631 -0.179 -3.517 0.430 -0.079 0.079 RESID 13 (Y): -1.127 -0.067 -2.606 1.000 0.806 0.049 RESID 14 (I): -1.734 -0.182 -1.827 0.318 0.150 0.215 RESID 15 (M): -1.823 -0.136 -3.354 0.137 0.512 0.599 RESID 16 (E): -1.377 -0.075 -3.057 0.330 0.441 0.768 RESID 17 (D): -0.366 0.056 -3.361 0.076 0.810 0.410 RESID 18 (L): -4.252 0.270 -2.914 -0.375 -1.530 -0.020 RESID 19 (I): 3.799 -0.151 -1.617 2.020 -0.994 0.036 RESID 20 (G): -1.548 ----- ----- -0.711 ----- -0.332 RESID 21 (P): ----- -0.025 -2.642 0.434 0.035 ----- RESID 22 (S): -2.043 -0.073 -1.653 1.235 1.393 0.029 RESID 23 (A): 2.212 -0.390 -0.675 1.355 -0.439 0.864 RESID 24 (K): -0.587 0.047 -3.776 0.297 -0.083 0.405 RESID 25 (E): 0.082 0.062 -2.595 -1.449 0.259 -0.278 RESID 26 (D): 2.198 -0.163 -2.973 0.338 -0.078 -0.060 RESID 27 (E): -0.997 -0.327 -3.625 -1.659 -0.130 -0.111 RESID 28 (L): 1.855 0.240 -3.188 -0.659 2.344 -0.082 RESID 29 (D): 4.089 0.034 -2.673 -0.282 -1.943 1.460 RESID 30 (D): 1.457 -0.104 -3.943 0.266 -0.197 -0.106 RESID 31 (Q): -5.454 0.099 -1.053 -0.305 0.718 0.052 RESID 32 (T): 4.590 -0.367 ----- 1.230 1.070 0.386 RESID 33 (P): ----- 0.221 -4.661 -1.029 -1.409 ----- RESID 34 (L): 2.492 0.087 -1.960 -0.310 0.928 -0.259 RESID 35 (L): 0.439 0.397 -0.679 -1.012 -0.538 0.694 RESID 36 (E): 2.947 -0.042 -2.372 0.318 0.541 -0.254 RESID 37 (W): -3.476 0.361 -3.412 -1.853 -0.211 0.079 RESID 38 (G): 0.118 ----- -3.536 0.204 ----- -0.085 RESID 39 (I): 6.201 -0.292 -1.677 1.084 0.529 0.243 RESID 40 (L): -5.477 0.463 -3.378 -1.162 3.045 -0.297 RESID 41 (N): -3.605 -0.175 -3.924 -0.794 -2.300 0.130 RESID 42 (S): -5.725 -0.043 -4.934 -0.647 2.887 0.444 RESID 43 (M): 1.234 0.167 ----- -0.365 0.423 0.341 RESID 44 (N): 1.519 0.001 -1.029 -0.891 -0.770 0.470 RESID 45 (I): 0.667 -0.123 -2.811 1.090 -0.295 0.288 RESID 46 (V): 3.534 0.038 -2.125 0.099 0.062 -0.127 RESID 47 (K): -0.924 -0.202 ----- 1.176 0.461 -0.128 RESID 48 (L): -0.411 0.054 -3.900 -0.155 -0.186 0.338 RESID 49 (M): 0.659 -0.274 -2.226 0.934 0.440 0.853 RESID 50 (V): 5.151 -0.310 -3.765 1.604 0.963 0.268 RESID 51 (Y): -1.660 0.189 -2.786 -0.309 -0.291 0.365 RESID 52 (I): 0.314 -0.266 -2.602 0.047 1.124 -0.187 RESID 53 (R): 1.786 -0.059 -1.243 -0.333 0.279 -0.195 RESID 54 (D): 1.987 -0.151 -2.715 0.609 -1.055 1.211 RESID 55 (E): -1.980 0.320 -2.757 -1.474 -0.164 0.493 RESID 56 (M): -2.084 0.146 -2.695 0.996 0.658 -0.182 RESID 57 (G): 2.163 ----- -2.665 1.350 ----- -0.436 RESID 58 (V): -3.196 0.024 -3.831 -0.278 2.950 -0.772 RESID 59 (S): -0.583 -0.061 -3.700 -0.602 -0.132 0.144 RESID 60 (I): -1.603 -0.238 ----- -0.602 0.570 -0.061 RESID 61 (P): ----- -0.117 ----- 0.050 -0.164 ----- RESID 62 (S): ----- -0.060 -3.437 0.805 -0.317 ----- RESID 63 (T): -6.794 -0.116 -2.411 -1.230 0.593 -0.733 RESID 64 (H): 5.758 0.020 -4.300 0.640 0.109 0.348 RESID 65 (I): -3.078 0.044 -3.393 -0.639 -0.464 -0.179 RESID 66 (T): -7.540 0.025 -2.632 -1.026 -1.337 -0.286 RESID 67 (G): -1.087 ----- -2.449 1.014 ----- 0.103 RESID 68 (K): -0.298 -0.310 -1.985 1.193 -0.084 -0.149 RESID 69 (Y): -2.230 -0.129 -6.109 -1.014 -0.724 -0.662 RESID 70 (F): -3.916 -0.015 -4.734 -1.129 2.204 -1.197 RESID 71 (K): -7.234 -0.180 -2.456 0.614 0.160 -1.327 RESID 72 (D): -1.994 -0.457 -2.943 -0.026 -1.585 -0.068 RESID 73 (L): 1.106 -0.243 -1.239 1.758 0.151 1.302 RESID 74 (N): 0.799 -0.108 -2.537 0.458 -0.481 -0.440 RESID 75 (A): 2.413 -0.068 -1.663 0.896 0.169 1.176 RESID 76 (I): 0.969 0.261 -2.102 0.576 1.189 0.763 RESID 77 (S): -2.377 -0.195 -2.993 0.947 -0.225 0.250 RESID 78 (R): 1.104 -0.118 -2.469 0.141 0.493 0.108 RESID 79 (T): 4.650 0.336 -3.100 2.703 -1.234 0.867 RESID 80 (V): -1.130 -0.298 -3.276 0.881 -0.023 0.455 RESID 81 (E): -1.136 0.042 -2.017 0.324 0.516 -0.061 RESID 82 (Q): -0.239 -0.005 -2.153 0.505 -0.144 0.817 RESID 83 (L): 0.414 0.013 -1.366 -0.511 0.228 -0.268 RESID 84 (K): 1.186 -0.063 -2.594 -0.007 0.012 0.281 RESID 85 (A): -0.270 0.074 -2.711 -0.736 0.022 0.215 RESID 86 (E): -0.087 0.048 -3.567 -0.667 0.631 -0.193 RESID 87 (S): 0.194 0.055 -3.311 -0.559 0.539 0.008 RESID 88 (A): 1.420 0.050 -3.301 -0.919 -0.239 0.262 RESID 89 (L): 1.320 0.020 -2.860 -0.737 -0.290 -0.075 DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 83 Average Difference: 0.261 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 93 Average Difference: 0.025 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 2.996 ppm Count: 82 Average Difference: 2.840 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 88 Average Difference: -0.097 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 83 Average Difference: -0.166 +/- 0.960 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 83 Average Difference: -0.138 +/- 0.496 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.940 -0.236 RESID 2 (D): C 173.822 173.822 176.140 -2.318 RESID 2 (D): CA 54.130 54.130 53.835 0.295 RESID 2 (D): CB 41.601 41.601 43.068 -1.467 RESID 3 (G): N 109.376 109.376 110.703 -1.327 RESID 3 (G): C 172.786 172.786 175.396 -2.610 RESID 3 (G): CA 46.704 46.704 46.822 -0.118 RESID 3 (G): H 8.712 8.712 8.761 -0.049 RESID 4 (E): N 120.623 120.623 120.498 0.125 RESID 4 (E): HA 4.207 4.207 3.976 0.231 RESID 4 (E): C 175.198 175.198 178.310 -3.112 RESID 4 (E): CA 58.159 58.159 59.187 -1.028 RESID 4 (E): CB 29.793 29.793 28.603 1.190 RESID 4 (E): H 8.280 8.280 8.602 -0.322 RESID 5 (E): N 121.684 121.684 119.046 2.638 RESID 5 (E): HA 4.173 4.173 4.138 0.035 RESID 5 (E): C 175.720 175.720 178.994 -3.274 RESID 5 (E): CA 58.648 58.648 58.924 -0.276 RESID 5 (E): CB 29.819 29.819 29.435 0.384 RESID 5 (E): H 8.254 8.254 8.418 -0.164 RESID 6 (V): N 120.195 120.195 120.046 0.149 RESID 6 (V): HA 3.594 3.594 3.553 0.041 RESID 6 (V): C 174.638 174.638 178.021 -3.383 RESID 6 (V): CA 66.621 66.621 67.046 -0.425 RESID 6 (V): CB 32.041 32.041 31.608 0.433 RESID 6 (V): H 8.137 8.137 7.728 0.409 RESID 7 (K): N 118.688 118.688 119.628 -0.940 RESID 7 (K): HA 3.776 3.776 4.013 -0.237 RESID 7 (K): C 175.192 175.192 178.703 -3.511 RESID 7 (K): CA 60.903 60.903 59.918 0.985 RESID 7 (K): CB 32.251 32.251 32.104 0.147 RESID 7 (K): H 8.099 8.099 7.504 0.595 RESID 8 (E): N 117.138 117.138 118.707 -1.569 RESID 8 (E): HA 4.188 4.188 4.115 0.073 RESID 8 (E): C 176.405 176.405 179.348 -2.943 RESID 8 (E): CA 58.635 58.635 59.015 -0.380 RESID 8 (E): CB 29.149 29.149 28.800 0.349 RESID 8 (E): H 7.875 7.875 8.121 -0.246 RESID 9 (K): N 119.639 119.639 120.443 -0.804 RESID 9 (K): HA 4.072 4.072 4.249 -0.177 RESID 9 (K): C 177.376 177.376 178.865 -1.489 RESID 9 (K): CA 59.994 59.994 59.669 0.325 RESID 9 (K): CB 32.471 32.471 32.778 -0.307 RESID 9 (K): H 8.102 8.102 8.061 0.041 RESID 10 (I): N 119.456 119.456 119.532 -0.076 RESID 10 (I): HA 3.713 3.713 3.771 -0.058 RESID 10 (I): C 174.153 174.153 177.751 -3.598 RESID 10 (I): CA 65.549 65.549 65.549 -0.000 RESID 10 (I): CB 37.522 37.522 38.058 -0.536 RESID 10 (I): H 8.210 8.210 7.794 0.416 RESID 11 (R): N 121.172 121.172 118.692 2.480 RESID 11 (R): HA 3.608 3.608 4.057 -0.449 RESID 11 (R): C 174.925 174.925 178.228 -3.303 RESID 11 (R): CA 60.617 60.617 58.621 1.996 RESID 11 (R): CB 30.480 30.480 29.204 1.276 RESID 11 (R): H 8.851 8.851 8.307 0.544 RESID 12 (R): N 116.578 116.578 120.328 -3.750 RESID 12 (R): HA 3.935 3.935 4.076 -0.141 RESID 12 (R): C 174.817 174.817 178.328 -3.511 RESID 12 (R): CA 59.162 59.162 58.935 0.227 RESID 12 (R): CB 29.476 29.476 29.530 -0.054 RESID 12 (R): H 8.126 8.126 7.541 0.585 RESID 13 (Y): N 119.994 119.994 120.330 -0.336 RESID 13 (Y): HA 4.047 4.047 4.124 -0.077 RESID 13 (Y): C 175.273 175.273 177.905 -2.632 RESID 13 (Y): CA 61.856 61.856 60.916 0.940 RESID 13 (Y): CB 38.459 38.459 37.695 0.764 RESID 13 (Y): H 7.758 7.758 7.734 0.024 RESID 14 (I): N 117.754 117.754 119.302 -1.548 RESID 14 (I): HA 3.239 3.239 3.453 -0.214 RESID 14 (I): C 175.425 175.425 177.210 -1.785 RESID 14 (I): CA 65.826 65.826 65.260 0.566 RESID 14 (I): CB 37.782 37.782 37.681 0.101 RESID 14 (I): H 8.464 8.464 7.582 0.882 RESID 15 (M): N 116.173 116.173 117.571 -1.398 RESID 15 (M): HA 3.939 3.939 4.142 -0.203 RESID 15 (M): C 174.676 174.676 177.973 -3.297 RESID 15 (M): CA 59.276 59.276 58.947 0.329 RESID 15 (M): CB 32.885 32.885 32.459 0.426 RESID 15 (M): H 8.265 8.265 7.566 0.699 RESID 16 (E): N 116.398 116.398 118.009 -1.611 RESID 16 (E): HA 3.980 3.980 4.073 -0.093 RESID 16 (E): C 175.158 175.158 178.192 -3.034 RESID 16 (E): CA 58.767 58.767 58.439 0.328 RESID 16 (E): CB 30.078 30.078 29.699 0.379 RESID 16 (E): H 8.619 8.619 7.924 0.695 RESID 17 (D): N 116.973 116.973 117.734 -0.761 RESID 17 (D): HA 4.591 4.591 4.592 -0.001 RESID 17 (D): C 174.240 174.240 178.452 -4.212 RESID 17 (D): CA 55.438 55.438 55.264 0.174 RESID 17 (D): CB 42.657 42.657 41.908 0.749 RESID 17 (D): H 8.119 8.119 7.641 0.478 RESID 18 (L): N 115.667 115.667 119.859 -4.192 RESID 18 (L): HA 4.488 4.488 4.056 0.432 RESID 18 (L): C 175.062 175.062 177.836 -2.774 RESID 18 (L): CA 56.075 56.075 57.462 -1.387 RESID 18 (L): CB 41.096 41.096 42.532 -1.436 RESID 18 (L): H 7.162 7.162 7.187 -0.025 RESID 19 (I): N 120.763 120.763 115.148 5.615 RESID 19 (I): HA 3.979 3.979 4.344 -0.365 RESID 19 (I): C 174.557 174.557 175.848 -1.291 RESID 19 (I): CA 63.809 63.809 60.706 3.103 RESID 19 (I): CB 38.044 38.044 40.943 -2.898 RESID 19 (I): H 8.017 8.017 7.731 0.286 RESID 20 (G): N 108.619 108.619 109.711 -1.092 RESID 20 (G): CA 44.560 44.560 45.093 -0.533 RESID 20 (G): H 8.126 8.126 8.493 -0.367 RESID 21 (P): HA 4.385 4.385 4.525 -0.140 RESID 21 (P): C 174.855 174.855 176.973 -2.118 RESID 21 (P): CA 64.406 64.406 63.821 0.585 RESID 21 (P): CB 32.027 32.027 31.939 0.088 RESID 22 (S): N 114.165 114.165 112.845 1.320 RESID 22 (S): HA 4.394 4.394 4.354 0.040 RESID 22 (S): C 171.708 171.708 174.502 -2.794 RESID 22 (S): CA 58.871 58.871 58.390 0.481 RESID 22 (S): CB 63.473 63.473 63.043 0.430 RESID 22 (S): H 8.279 8.279 8.020 0.259 RESID 23 (A): N 125.151 125.151 125.415 -0.264 RESID 23 (A): HA 4.250 4.250 4.551 -0.301 RESID 23 (A): C 174.903 174.903 175.779 -0.876 RESID 23 (A): CA 52.851 52.851 50.847 2.004 RESID 23 (A): CB 19.376 19.376 18.721 0.655 RESID 23 (A): H 8.040 8.040 7.281 0.759 RESID 24 (K): N 120.823 120.823 122.269 -1.446 RESID 24 (K): HA 4.346 4.346 4.194 0.152 RESID 24 (K): C 174.522 174.522 178.237 -3.715 RESID 24 (K): CA 55.938 55.938 55.712 0.226 RESID 24 (K): CB 33.187 33.187 33.294 -0.107 RESID 24 (K): H 8.306 8.306 7.858 0.448 RESID 25 (E): N 121.186 121.186 121.121 0.065 RESID 25 (E): HA 4.114 4.114 4.061 0.053 RESID 25 (E): C 173.808 173.808 176.374 -2.566 RESID 25 (E): CA 58.023 58.023 59.204 -1.181 RESID 25 (E): CB 29.769 29.769 29.623 0.146 RESID 25 (E): H 8.569 8.569 8.830 -0.261 RESID 26 (D): N 117.111 117.111 114.759 2.352 RESID 26 (D): HA 4.569 4.569 4.733 -0.164 RESID 26 (D): C 173.265 173.265 175.888 -2.623 RESID 26 (D): CA 54.061 54.061 53.791 0.270 RESID 26 (D): CB 40.742 40.742 41.217 -0.475 RESID 26 (D): H 8.139 8.139 8.121 0.018 RESID 27 (E): N 118.932 118.932 119.333 -0.401 RESID 27 (E): HA 4.239 4.239 4.527 -0.288 RESID 27 (E): C 172.838 172.838 177.106 -4.268 RESID 27 (E): CA 56.645 56.645 57.395 -0.750 RESID 27 (E): CB 30.703 30.703 30.616 0.087 RESID 27 (E): H 7.859 7.859 7.977 -0.118 RESID 28 (L): N 121.726 121.726 121.261 0.465 RESID 28 (L): HA 4.570 4.570 4.315 0.255 RESID 28 (L): C 172.438 172.438 175.637 -3.199 RESID 28 (L): CA 54.503 54.503 54.557 -0.054 RESID 28 (L): CB 43.342 43.342 40.839 2.503 RESID 28 (L): H 7.671 7.671 7.903 -0.232 RESID 29 (D): N 126.685 126.685 123.673 3.012 RESID 29 (D): HA 4.822 4.822 4.718 0.104 RESID 29 (D): C 173.732 173.732 175.541 -1.809 RESID 29 (D): CA 52.855 52.855 52.873 -0.018 RESID 29 (D): CB 43.124 43.124 44.848 -1.724 RESID 29 (D): H 8.950 8.950 7.919 1.031 RESID 30 (D): N 120.317 120.317 118.314 2.003 RESID 30 (D): HA 4.247 4.247 4.392 -0.145 RESID 30 (D): C 172.143 172.143 176.404 -4.261 RESID 30 (D): CA 57.352 57.352 56.938 0.414 RESID 30 (D): CB 40.160 40.160 40.922 -0.762 RESID 30 (D): H 8.500 8.500 8.604 -0.104 RESID 31 (Q): N 111.109 111.109 117.315 -6.206 RESID 31 (Q): HA 4.590 4.590 4.429 0.161 RESID 31 (Q): C 174.343 174.343 175.190 -0.847 RESID 31 (Q): CA 54.437 54.437 55.017 -0.580 RESID 31 (Q): CB 30.038 30.038 29.816 0.222 RESID 31 (Q): H 8.234 8.234 7.681 0.553 RESID 32 (T): N 123.333 123.333 118.932 4.401 RESID 32 (T): HA 3.856 3.856 4.138 -0.282 RESID 32 (T): CA 62.805 62.805 61.919 0.886 RESID 32 (T): CB 69.907 69.907 68.725 1.182 RESID 32 (T): H 7.663 7.663 7.243 0.420 RESID 33 (P): HA 4.823 4.823 4.632 0.191 RESID 33 (P): C 172.190 172.190 176.729 -4.539 RESID 33 (P): CA 61.670 61.670 62.443 -0.773 RESID 33 (P): CB 29.880 29.880 31.579 -1.699 RESID 34 (L): N 126.562 126.562 125.720 0.842 RESID 34 (L): HA 3.820 3.820 3.812 0.008 RESID 34 (L): C 176.590 176.590 178.450 -1.860 RESID 34 (L): CA 57.808 57.808 58.562 -0.754 RESID 34 (L): CB 42.569 42.569 41.749 0.820 RESID 34 (L): H 7.988 7.988 8.264 -0.277 RESID 35 (L): N 117.687 117.687 117.679 0.008 RESID 35 (L): HA 4.539 4.539 4.029 0.510 RESID 35 (L): C 178.411 178.411 179.466 -1.055 RESID 35 (L): CA 56.531 56.531 57.281 -0.750 RESID 35 (L): CB 41.338 41.338 41.620 -0.282 RESID 35 (L): H 8.184 8.184 7.325 0.859 RESID 36 (E): N 121.488 121.488 119.832 1.656 RESID 36 (E): HA 4.118 4.118 4.179 -0.061 RESID 36 (E): C 175.984 175.984 178.165 -2.181 RESID 36 (E): CA 59.264 59.264 59.001 0.263 RESID 36 (E): CB 29.608 29.608 29.317 0.291 RESID 36 (E): H 7.857 7.857 8.137 -0.280 RESID 37 (W): N 115.319 115.319 117.884 -2.565 RESID 37 (W): HA 4.950 4.950 4.688 0.262 RESID 37 (W): C 174.270 174.270 177.180 -2.910 RESID 37 (W): CA 56.075 56.075 57.790 -1.715 RESID 37 (W): CB 29.050 29.050 29.532 -0.482 RESID 37 (W): H 8.180 8.180 7.749 0.431 RESID 38 (G): N 106.793 106.793 107.111 -0.318 RESID 38 (G): C 171.784 171.784 175.339 -3.555 RESID 38 (G): CA 46.275 46.275 45.993 0.282 RESID 38 (G): H 7.704 7.704 7.632 0.072 RESID 39 (I): N 120.597 120.597 113.290 7.307 RESID 39 (I): HA 3.753 3.753 4.196 -0.443 RESID 39 (I): C 174.148 174.148 175.686 -1.538 RESID 39 (I): CA 63.934 63.934 62.237 1.697 RESID 39 (I): CB 38.673 38.673 38.511 0.161 RESID 39 (I): H 7.697 7.697 7.455 0.242 RESID 40 (L): N 115.102 115.102 121.429 -6.327 RESID 40 (L): HA 4.934 4.934 4.423 0.511 RESID 40 (L): C 172.286 172.286 175.996 -3.710 RESID 40 (L): CA 52.249 52.249 53.468 -1.219 RESID 40 (L): CB 43.454 43.454 40.548 2.906 RESID 40 (L): H 7.307 7.307 7.729 -0.422 RESID 41 (N): N 117.306 117.306 121.108 -3.802 RESID 41 (N): HA 4.589 4.589 4.651 -0.062 RESID 41 (N): C 171.807 171.807 175.799 -3.992 RESID 41 (N): CA 52.017 52.017 53.636 -1.619 RESID 41 (N): CB 39.872 39.872 41.363 -1.491 RESID 41 (N): H 8.466 8.466 8.023 0.443 RESID 42 (S): N 113.236 113.236 117.643 -4.407 RESID 42 (S): HA 4.116 4.116 4.308 -0.192 RESID 42 (S): C 171.631 171.631 176.493 -4.862 RESID 42 (S): CA 60.951 60.951 60.725 0.226 RESID 42 (S): CB 65.868 65.868 63.028 2.840 RESID 42 (S): H 9.138 9.138 8.674 0.464 RESID 43 (M): N 118.797 118.797 118.566 0.231 RESID 43 (M): HA 4.467 4.467 4.339 0.128 RESID 43 (M): CA 57.429 57.429 56.458 0.971 RESID 43 (M): CB 32.494 32.494 31.642 0.852 RESID 43 (M): H 8.292 8.292 8.527 -0.235 RESID 44 (N): N 117.701 117.701 117.475 0.226 RESID 44 (N): HA 4.686 4.686 4.626 0.060 RESID 44 (N): C 175.889 175.889 177.225 -1.336 RESID 44 (N): CA 53.826 53.826 55.509 -1.683 RESID 44 (N): CB 38.484 38.484 39.110 -0.626 RESID 44 (N): H 8.299 8.299 7.827 0.472 RESID 45 (I): N 122.124 122.124 121.099 1.025 RESID 45 (I): HA 3.783 3.783 3.759 0.024 RESID 45 (I): C 174.370 174.370 177.146 -2.776 RESID 45 (I): CA 64.892 64.892 63.324 1.568 RESID 45 (I): CB 37.778 37.778 38.003 -0.225 RESID 45 (I): H 8.417 8.417 7.892 0.525 RESID 46 (V): N 120.176 120.176 115.716 4.460 RESID 46 (V): HA 3.714 3.714 3.594 0.120 RESID 46 (V): C 175.129 175.129 177.264 -2.135 RESID 46 (V): CA 66.227 66.227 66.262 -0.035 RESID 46 (V): CB 31.294 31.294 31.241 0.053 RESID 46 (V): H 7.394 7.394 7.559 -0.165 RESID 47 (K): N 118.640 118.640 119.778 -1.138 RESID 47 (K): HA 4.005 4.005 4.192 -0.187 RESID 47 (K): CA 60.033 60.033 59.369 0.664 RESID 47 (K): CB 32.093 32.093 32.022 0.071 RESID 47 (K): H 7.221 7.221 7.496 -0.275 RESID 48 (L): N 119.812 119.812 120.319 -0.507 RESID 48 (L): HA 4.261 4.261 4.096 0.165 RESID 48 (L): C 175.105 175.105 178.803 -3.698 RESID 48 (L): CA 57.717 57.717 58.265 -0.548 RESID 48 (L): CB 41.683 41.683 41.842 -0.159 RESID 48 (L): H 7.812 7.812 7.509 0.303 RESID 49 (M): N 118.031 118.031 117.488 0.543 RESID 49 (M): HA 3.919 3.919 4.190 -0.271 RESID 49 (M): C 176.673 176.673 178.929 -2.256 RESID 49 (M): CA 60.304 60.304 59.539 0.765 RESID 49 (M): CB 33.071 33.071 32.694 0.377 RESID 49 (M): H 8.583 8.583 7.762 0.821 RESID 50 (V): N 122.370 122.370 116.319 6.051 RESID 50 (V): HA 3.497 3.497 3.859 -0.362 RESID 50 (V): C 173.639 173.639 177.227 -3.588 RESID 50 (V): CA 67.182 67.182 64.949 2.233 RESID 50 (V): CB 31.551 31.551 30.770 0.780 RESID 50 (V): H 8.246 8.246 7.945 0.301 RESID 51 (Y): N 121.444 121.444 122.365 -0.921 RESID 51 (Y): HA 4.110 4.110 3.955 0.155 RESID 51 (Y): C 174.688 174.688 177.253 -2.565 RESID 51 (Y): CA 61.795 61.795 62.117 -0.322 RESID 51 (Y): CB 38.036 38.036 38.477 -0.441 RESID 51 (Y): H 7.774 7.774 7.474 0.300 RESID 52 (I): N 118.347 118.347 118.739 -0.392 RESID 52 (I): HA 3.283 3.283 3.647 -0.364 RESID 52 (I): C 175.421 175.421 178.572 -3.151 RESID 52 (I): CA 65.477 65.477 64.887 0.590 RESID 52 (I): CB 38.703 38.703 37.766 0.937 RESID 52 (I): H 8.388 8.388 8.372 0.016 RESID 53 (R): N 121.323 121.323 119.948 1.375 RESID 53 (R): HA 3.920 3.920 3.946 -0.026 RESID 53 (R): C 176.463 176.463 177.856 -1.393 RESID 53 (R): CA 59.458 59.458 59.739 -0.281 RESID 53 (R): CB 30.296 30.296 29.988 0.308 RESID 53 (R): H 7.831 7.831 7.884 -0.053 RESID 54 (D): N 119.945 119.945 118.199 1.746 RESID 54 (D): HA 4.319 4.319 4.530 -0.211 RESID 54 (D): C 175.314 175.314 177.962 -2.648 RESID 54 (D): CA 57.126 57.126 56.244 0.882 RESID 54 (D): CB 40.074 40.074 40.840 -0.766 RESID 54 (D): H 8.760 8.760 7.619 1.141 RESID 55 (E): N 117.530 117.530 119.147 -1.617 RESID 55 (E): HA 4.239 4.239 3.981 0.258 RESID 55 (E): C 175.224 175.224 177.880 -2.656 RESID 55 (E): CA 56.852 56.852 57.777 -0.925 RESID 55 (E): CB 29.329 29.329 29.428 -0.099 RESID 55 (E): H 8.701 8.701 8.085 0.616 RESID 56 (M): N 113.874 113.874 116.402 -2.528 RESID 56 (M): HA 4.566 4.566 4.418 0.148 RESID 56 (M): C 173.968 173.968 177.363 -3.395 RESID 56 (M): CA 55.539 55.539 55.039 0.500 RESID 56 (M): CB 34.094 34.094 33.339 0.755 RESID 56 (M): H 7.464 7.464 7.565 -0.101 RESID 57 (G): N 107.900 107.900 107.664 0.236 RESID 57 (G): C 171.496 171.496 173.910 -2.414 RESID 57 (G): CA 46.561 46.561 45.326 1.235 RESID 57 (G): H 7.291 7.291 7.972 -0.681 RESID 58 (V): N 117.126 117.126 119.576 -2.450 RESID 58 (V): HA 4.283 4.283 4.346 -0.063 RESID 58 (V): C 171.116 171.116 174.818 -3.702 RESID 58 (V): CA 60.487 60.487 60.405 0.082 RESID 58 (V): CB 34.837 34.837 33.428 1.409 RESID 58 (V): H 6.970 6.970 7.745 -0.775 RESID 59 (S): N 122.188 122.188 121.426 0.762 RESID 59 (S): HA 4.432 4.432 4.549 -0.117 RESID 59 (S): C 170.766 170.766 174.098 -3.332 RESID 59 (S): CA 56.563 56.563 57.197 -0.633 RESID 59 (S): CB 63.106 63.106 63.970 -0.864 RESID 59 (S): H 8.609 8.609 8.353 0.256 RESID 60 (I): N 128.230 128.230 129.090 -0.860 RESID 60 (I): HA 4.033 4.033 4.467 -0.434 RESID 60 (I): CA 58.127 58.127 58.085 0.042 RESID 60 (I): CB 38.217 38.217 38.370 -0.153 RESID 60 (I): H 8.257 8.257 8.426 -0.169 RESID 61 (P): HA 4.501 4.501 4.692 -0.191 RESID 61 (P): CA 62.352 62.352 62.200 0.152 RESID 61 (P): CB 32.469 32.469 32.604 -0.135 RESID 62 (S): HA 4.058 4.058 4.224 -0.166 RESID 62 (S): C 173.269 173.269 175.829 -2.560 RESID 62 (S): CA 61.511 61.511 60.926 0.585 RESID 62 (S): CB 62.646 62.646 62.929 -0.283 RESID 63 (T): N 110.178 110.178 115.364 -5.186 RESID 63 (T): HA 4.066 4.066 4.224 -0.158 RESID 63 (T): C 172.917 172.917 175.555 -2.638 RESID 63 (T): CA 63.007 63.007 64.160 -1.153 RESID 63 (T): CB 69.323 69.323 68.821 0.502 RESID 63 (T): H 7.307 7.307 8.128 -0.821 RESID 64 (H): N 121.862 121.862 118.476 3.386 RESID 64 (H): HA 4.495 4.495 4.235 0.260 RESID 64 (H): C 171.495 171.495 174.881 -3.386 RESID 64 (H): CA 56.203 56.203 55.284 0.919 RESID 64 (H): CB 29.814 29.814 30.081 -0.267 RESID 64 (H): H 8.132 8.132 7.645 0.487 RESID 65 (I): N 118.536 118.536 121.373 -2.837 RESID 65 (I): HA 4.165 4.165 4.166 -0.001 RESID 65 (I): C 172.049 172.049 175.729 -3.680 RESID 65 (I): CA 60.576 60.576 60.815 -0.239 RESID 65 (I): CB 35.561 35.561 35.121 0.440 RESID 65 (I): H 7.223 7.223 7.233 -0.010 RESID 66 (T): N 114.529 114.529 121.143 -6.614 RESID 66 (T): HA 4.635 4.635 4.554 0.081 RESID 66 (T): C 172.176 172.176 175.441 -3.265 RESID 66 (T): CA 59.827 59.827 60.526 -0.699 RESID 66 (T): CB 70.679 70.679 72.143 -1.464 RESID 66 (T): H 7.943 7.943 8.015 -0.072 RESID 67 (G): N 109.454 109.454 109.967 -0.513 RESID 67 (G): C 172.080 172.080 175.591 -3.511 RESID 67 (G): CA 47.245 47.245 46.527 0.718 RESID 67 (G): H 8.736 8.736 8.817 -0.081 RESID 68 (K): N 118.551 118.551 120.214 -1.663 RESID 68 (K): HA 3.851 3.851 4.105 -0.254 RESID 68 (K): C 174.455 174.455 177.892 -3.437 RESID 68 (K): CA 58.697 58.697 58.617 0.080 RESID 68 (K): CB 32.350 32.350 32.519 -0.169 RESID 68 (K): H 7.968 7.968 7.535 0.433 RESID 69 (Y): N 115.203 115.203 117.274 -2.071 RESID 69 (Y): HA 4.213 4.213 4.315 -0.102 RESID 69 (Y): C 171.772 171.772 177.617 -5.845 RESID 69 (Y): CA 59.212 59.212 57.921 1.291 RESID 69 (Y): CB 38.555 38.555 39.449 -0.894 RESID 69 (Y): H 6.826 6.826 7.520 -0.694 RESID 70 (F): N 112.140 112.140 115.447 -3.307 RESID 70 (F): HA 4.629 4.629 4.693 -0.064 RESID 70 (F): C 171.998 171.998 176.223 -4.225 RESID 70 (F): CA 57.245 57.245 58.346 -1.101 RESID 70 (F): CB 40.329 40.329 38.446 1.883 RESID 70 (F): H 7.327 7.327 8.267 -0.940 RESID 71 (K): N 113.603 113.603 119.267 -5.664 RESID 71 (K): HA 3.875 3.875 4.060 -0.185 RESID 71 (K): C 172.963 172.963 176.224 -3.261 RESID 71 (K): CA 59.667 59.667 58.387 1.280 RESID 71 (K): CB 33.074 33.074 32.709 0.366 RESID 71 (K): H 6.925 6.925 7.857 -0.932 RESID 72 (D): N 110.434 110.434 113.612 -3.178 RESID 72 (D): HA 4.441 4.441 4.829 -0.388 RESID 72 (D): C 172.750 172.750 175.714 -2.964 RESID 72 (D): CA 52.378 52.378 52.856 -0.478 RESID 72 (D): CB 42.426 42.426 43.517 -1.091 RESID 72 (D): H 7.363 7.363 7.410 -0.047 RESID 73 (L): N 120.273 120.273 119.562 0.711 RESID 73 (L): HA 3.920 3.920 4.118 -0.198 RESID 73 (L): C 176.648 176.648 177.820 -1.172 RESID 73 (L): CA 58.120 58.120 57.020 1.100 RESID 73 (L): CB 42.574 42.574 42.272 0.302 RESID 73 (L): H 9.983 9.983 8.347 1.636 RESID 74 (N): N 119.506 119.506 118.727 0.779 RESID 74 (N): HA 4.405 4.405 4.354 0.051 RESID 74 (N): C 174.659 174.659 177.226 -2.567 RESID 74 (N): CA 56.287 56.287 56.850 -0.563 RESID 74 (N): CB 37.579 37.579 38.396 -0.817 RESID 74 (N): H 7.893 7.893 7.954 -0.061 RESID 75 (A): N 125.068 125.068 122.475 2.593 RESID 75 (A): HA 4.097 4.097 4.017 0.080 RESID 75 (A): C 177.809 177.809 179.681 -1.872 RESID 75 (A): CA 55.365 55.365 54.556 0.809 RESID 75 (A): CB 18.572 18.572 18.296 0.276 RESID 75 (A): H 8.951 8.951 7.807 1.144 RESID 76 (I): N 119.561 119.561 118.736 0.825 RESID 76 (I): HA 3.615 3.615 3.200 0.415 RESID 76 (I): C 175.344 175.344 177.556 -2.212 RESID 76 (I): CA 65.272 65.272 64.928 0.344 RESID 76 (I): CB 39.056 39.056 37.913 1.143 RESID 76 (I): H 8.386 8.386 7.888 0.498 RESID 77 (S): N 114.090 114.090 115.422 -1.332 RESID 77 (S): HA 3.878 3.878 4.169 -0.291 RESID 77 (S): C 173.592 173.592 176.576 -2.984 RESID 77 (S): CA 62.733 62.733 61.713 1.020 RESID 77 (S): CB 62.864 62.864 63.345 -0.481 RESID 77 (S): H 8.250 8.250 8.115 0.135 RESID 78 (R): N 121.670 121.670 120.503 1.167 RESID 78 (R): HA 4.129 4.129 4.029 0.100 RESID 78 (R): C 176.111 176.111 178.070 -1.959 RESID 78 (R): CA 59.328 59.328 59.360 -0.032 RESID 78 (R): CB 29.814 29.814 29.359 0.455 RESID 78 (R): H 8.086 8.086 7.949 0.137 RESID 79 (T): N 118.928 118.928 113.878 5.050 RESID 79 (T): HA 4.525 4.525 4.128 0.397 RESID 79 (T): C 173.364 173.364 176.300 -2.936 RESID 79 (T): CA 68.289 68.289 65.216 3.073 RESID 79 (T): CB 67.268 67.268 68.190 -0.922 RESID 79 (T): H 8.351 8.351 7.396 0.955 RESID 80 (V): N 120.643 120.643 121.635 -0.992 RESID 80 (V): HA 3.339 3.339 3.718 -0.379 RESID 80 (V): C 174.438 174.438 177.993 -3.555 RESID 80 (V): CA 67.603 67.603 66.791 0.812 RESID 80 (V): CB 31.532 31.532 31.488 0.044 RESID 80 (V): H 8.242 8.242 7.505 0.737 RESID 81 (E): N 118.067 118.067 119.255 -1.188 RESID 81 (E): HA 3.943 3.943 4.057 -0.114 RESID 81 (E): C 176.961 176.961 179.115 -2.154 RESID 81 (E): CA 59.974 59.974 59.086 0.888 RESID 81 (E): CB 29.817 29.817 28.787 1.030 RESID 81 (E): H 8.296 8.296 8.119 0.177 RESID 82 (Q): N 119.947 119.947 120.200 -0.253 RESID 82 (Q): HA 4.110 4.110 4.128 -0.018 RESID 82 (Q): C 176.023 176.023 178.359 -2.336 RESID 82 (Q): CA 58.991 58.991 58.456 0.534 RESID 82 (Q): CB 28.136 28.136 28.185 -0.049 RESID 82 (Q): H 8.444 8.444 7.932 0.512 RESID 83 (L): N 119.916 119.916 119.621 0.295 RESID 83 (L): HA 4.075 4.075 4.121 -0.046 RESID 83 (L): C 177.753 177.753 178.919 -1.166 RESID 83 (L): CA 57.453 57.453 57.507 -0.054 RESID 83 (L): CB 41.673 41.673 41.671 0.002 RESID 83 (L): H 8.149 8.149 8.220 -0.071 RESID 84 (K): N 121.059 121.059 120.156 0.903 RESID 84 (K): HA 3.951 3.951 3.933 0.018 RESID 84 (K): C 176.055 176.055 178.564 -2.509 RESID 84 (K): CA 59.328 59.328 59.582 -0.254 RESID 84 (K): CB 32.291 32.291 32.213 0.078 RESID 84 (K): H 8.373 8.373 7.946 0.427 RESID 85 (A): N 122.134 122.134 121.913 0.221 RESID 85 (A): HA 4.188 4.188 4.082 0.106 RESID 85 (A): C 177.240 177.240 180.154 -2.914 RESID 85 (A): CA 54.423 54.423 55.218 -0.794 RESID 85 (A): CB 18.193 18.193 18.050 0.143 RESID 85 (A): H 7.854 7.854 7.811 0.043 RESID 86 (E): N 117.813 117.813 117.822 -0.009 RESID 86 (E): HA 4.115 4.115 4.124 -0.009 RESID 86 (E): C 175.547 175.547 179.369 -3.822 RESID 86 (E): CA 58.199 58.199 58.718 -0.519 RESID 86 (E): CB 29.841 29.841 29.309 0.532 RESID 86 (E): H 8.059 8.059 8.012 0.047 RESID 87 (S): N 114.771 114.771 115.087 -0.316 RESID 87 (S): HA 4.362 4.362 4.324 0.038 RESID 87 (S): C 172.405 172.405 176.056 -3.651 RESID 87 (S): CA 59.806 59.806 60.823 -1.017 RESID 87 (S): CB 63.528 63.528 63.097 0.431 RESID 87 (S): H 7.908 7.908 8.026 -0.118 RESID 88 (A): N 124.277 124.277 124.955 -0.678 RESID 88 (A): HA 4.284 4.284 4.145 0.139 RESID 88 (A): C 175.489 175.489 178.735 -3.246 RESID 88 (A): CA 53.087 53.087 54.806 -1.719 RESID 88 (A): CB 18.792 18.792 18.814 -0.022 RESID 88 (A): H 7.812 7.812 7.958 -0.146 RESID 89 (L): N 119.411 119.411 118.811 0.600 RESID 89 (L): HA 4.219 4.219 4.449 -0.230 RESID 89 (L): C 175.025 175.025 177.896 -2.871 RESID 89 (L): CA 55.608 55.608 55.541 0.067 RESID 89 (L): CB 42.213 42.213 41.487 0.726 RESID 89 (L): H 7.769 7.769 7.823 -0.054 N HA C CA CB H RESID 3 (G): -1.327 ----- -2.610 -0.118 ----- -0.049 RESID 4 (E): 0.125 0.231 -3.112 -1.028 1.190 -0.322 RESID 5 (E): 2.638 0.035 -3.274 -0.276 0.384 -0.164 RESID 6 (V): 0.149 0.041 -3.383 -0.425 0.433 0.409 RESID 7 (K): -0.940 -0.237 -3.511 0.985 0.147 0.595 RESID 8 (E): -1.569 0.073 -2.943 -0.380 0.349 -0.246 RESID 9 (K): -0.804 -0.177 -1.489 0.325 -0.307 0.041 RESID 10 (I): -0.076 -0.058 -3.598 -0.000 -0.536 0.416 RESID 11 (R): 2.480 -0.449 -3.303 1.996 1.276 0.544 RESID 12 (R): -3.750 -0.141 -3.511 0.227 -0.054 0.585 RESID 13 (Y): -0.336 -0.077 -2.632 0.940 0.764 0.024 RESID 14 (I): -1.548 -0.214 -1.785 0.566 0.101 0.882 RESID 15 (M): -1.398 -0.203 -3.297 0.329 0.426 0.699 RESID 16 (E): -1.611 -0.093 -3.034 0.328 0.379 0.695 RESID 17 (D): -0.761 -0.001 -4.212 0.174 0.749 0.478 RESID 18 (L): -4.192 0.432 -2.774 -1.387 -1.436 -0.025 RESID 19 (I): 5.615 -0.365 -1.291 3.103 -2.898 0.286 RESID 20 (G): -1.092 ----- ----- -0.533 ----- -0.367 RESID 21 (P): ----- -0.140 -2.118 0.585 0.088 ----- RESID 22 (S): 1.320 0.040 -2.794 0.481 0.430 0.259 RESID 23 (A): -0.264 -0.301 -0.876 2.004 0.655 0.759 RESID 24 (K): -1.446 0.152 -3.715 0.226 -0.107 0.448 RESID 25 (E): 0.065 0.053 -2.566 -1.181 0.146 -0.261 RESID 26 (D): 2.352 -0.164 -2.623 0.270 -0.475 0.018 RESID 27 (E): -0.401 -0.288 -4.268 -0.750 0.087 -0.118 RESID 28 (L): 0.465 0.255 -3.199 -0.054 2.503 -0.232 RESID 29 (D): 3.012 0.104 -1.809 -0.018 -1.724 1.031 RESID 30 (D): 2.003 -0.145 -4.261 0.414 -0.762 -0.104 RESID 31 (Q): -6.206 0.161 -0.847 -0.580 0.222 0.553 RESID 32 (T): 4.401 -0.282 ----- 0.886 1.182 0.420 RESID 33 (P): ----- 0.191 -4.539 -0.773 -1.699 ----- RESID 34 (L): 0.842 0.008 -1.860 -0.754 0.820 -0.277 RESID 35 (L): 0.008 0.510 -1.055 -0.750 -0.282 0.859 RESID 36 (E): 1.656 -0.061 -2.181 0.263 0.291 -0.280 RESID 37 (W): -2.565 0.262 -2.910 -1.715 -0.482 0.431 RESID 38 (G): -0.318 ----- -3.555 0.282 ----- 0.072 RESID 39 (I): 7.307 -0.443 -1.538 1.697 0.161 0.242 RESID 40 (L): -6.327 0.511 -3.710 -1.219 2.906 -0.422 RESID 41 (N): -3.802 -0.062 -3.992 -1.619 -1.491 0.443 RESID 42 (S): -4.407 -0.192 -4.862 0.226 2.840 0.464 RESID 43 (M): 0.231 0.128 ----- 0.971 0.852 -0.235 RESID 44 (N): 0.226 0.060 -1.336 -1.683 -0.626 0.472 RESID 45 (I): 1.025 0.024 -2.776 1.568 -0.225 0.525 RESID 46 (V): 4.460 0.120 -2.135 -0.035 0.053 -0.165 RESID 47 (K): -1.138 -0.187 ----- 0.664 0.071 -0.275 RESID 48 (L): -0.507 0.165 -3.698 -0.548 -0.159 0.303 RESID 49 (M): 0.543 -0.271 -2.256 0.765 0.377 0.821 RESID 50 (V): 6.051 -0.362 -3.588 2.233 0.780 0.301 RESID 51 (Y): -0.921 0.155 -2.565 -0.322 -0.441 0.300 RESID 52 (I): -0.392 -0.364 -3.151 0.590 0.937 0.016 RESID 53 (R): 1.375 -0.026 -1.393 -0.281 0.308 -0.053 RESID 54 (D): 1.746 -0.211 -2.648 0.882 -0.766 1.141 RESID 55 (E): -1.617 0.258 -2.656 -0.925 -0.099 0.616 RESID 56 (M): -2.528 0.148 -3.395 0.500 0.755 -0.101 RESID 57 (G): 0.236 ----- -2.414 1.235 ----- -0.681 RESID 58 (V): -2.450 -0.063 -3.702 0.082 1.409 -0.775 RESID 59 (S): 0.762 -0.117 -3.332 -0.633 -0.864 0.256 RESID 60 (I): -0.860 -0.434 ----- 0.042 -0.153 -0.169 RESID 61 (P): ----- -0.191 ----- 0.152 -0.135 ----- RESID 62 (S): ----- -0.166 -2.560 0.585 -0.283 ----- RESID 63 (T): -5.186 -0.158 -2.638 -1.153 0.502 -0.821 RESID 64 (H): 3.386 0.260 -3.386 0.919 -0.267 0.487 RESID 65 (I): -2.837 -0.001 -3.680 -0.239 0.440 -0.010 RESID 66 (T): -6.614 0.081 -3.265 -0.699 -1.464 -0.072 RESID 67 (G): -0.513 ----- -3.511 0.718 ----- -0.081 RESID 68 (K): -1.663 -0.254 -3.437 0.080 -0.169 0.433 RESID 69 (Y): -2.071 -0.102 -5.845 1.291 -0.894 -0.694 RESID 70 (F): -3.307 -0.064 -4.225 -1.101 1.883 -0.940 RESID 71 (K): -5.664 -0.185 -3.261 1.280 0.366 -0.932 RESID 72 (D): -3.178 -0.388 -2.964 -0.478 -1.091 -0.047 RESID 73 (L): 0.711 -0.198 -1.172 1.100 0.302 1.636 RESID 74 (N): 0.779 0.051 -2.567 -0.563 -0.817 -0.061 RESID 75 (A): 2.593 0.080 -1.872 0.809 0.276 1.144 RESID 76 (I): 0.825 0.415 -2.212 0.344 1.143 0.498 RESID 77 (S): -1.332 -0.291 -2.984 1.020 -0.481 0.135 RESID 78 (R): 1.167 0.100 -1.959 -0.032 0.455 0.137 RESID 79 (T): 5.050 0.397 -2.936 3.073 -0.922 0.955 RESID 80 (V): -0.992 -0.379 -3.555 0.812 0.044 0.737 RESID 81 (E): -1.188 -0.114 -2.154 0.888 1.030 0.177 RESID 82 (Q): -0.253 -0.018 -2.336 0.534 -0.049 0.512 RESID 83 (L): 0.295 -0.046 -1.166 -0.054 0.002 -0.071 RESID 84 (K): 0.903 0.018 -2.509 -0.254 0.078 0.427 RESID 85 (A): 0.221 0.106 -2.914 -0.794 0.143 0.043 RESID 86 (E): -0.009 -0.009 -3.822 -0.519 0.532 0.047 RESID 87 (S): -0.316 0.038 -3.651 -1.017 0.431 -0.118 RESID 88 (A): -0.678 0.139 -3.246 -1.719 -0.022 -0.146 RESID 89 (L): 0.600 -0.230 -2.871 0.067 0.726 -0.054 DATA CS_STAT_INFO N RMS: 2.650 ppm Count: 83 Average Difference: 0.286 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 93 Average Difference: 0.024 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 3.018 ppm Count: 82 Average Difference: 2.867 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 88 Average Difference: -0.150 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 83 Average Difference: -0.106 +/- 0.943 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 83 Average Difference: -0.174 +/- 0.488 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.588 0.116 RESID 2 (D): C 173.822 173.822 177.645 -3.823 RESID 2 (D): CA 54.130 54.130 54.632 -0.502 RESID 2 (D): CB 41.601 41.601 41.747 -0.146 RESID 3 (G): N 109.376 109.376 110.212 -0.836 RESID 3 (G): C 172.786 172.786 176.234 -3.448 RESID 3 (G): CA 46.704 46.704 46.331 0.373 RESID 3 (G): H 8.712 8.712 8.392 0.320 RESID 4 (E): N 120.623 120.623 122.470 -1.847 RESID 4 (E): HA 4.207 4.207 4.172 0.035 RESID 4 (E): C 175.198 175.198 178.433 -3.235 RESID 4 (E): CA 58.159 58.159 58.714 -0.555 RESID 4 (E): CB 29.793 29.793 29.172 0.621 RESID 4 (E): H 8.280 8.280 7.992 0.288 RESID 5 (E): N 121.684 121.684 120.897 0.787 RESID 5 (E): HA 4.173 4.173 4.169 0.004 RESID 5 (E): C 175.720 175.720 179.006 -3.286 RESID 5 (E): CA 58.648 58.648 58.992 -0.344 RESID 5 (E): CB 29.819 29.819 29.345 0.474 RESID 5 (E): H 8.254 8.254 7.826 0.428 RESID 6 (V): N 120.195 120.195 120.684 -0.489 RESID 6 (V): HA 3.594 3.594 3.557 0.037 RESID 6 (V): C 174.638 174.638 178.065 -3.427 RESID 6 (V): CA 66.621 66.621 66.864 -0.243 RESID 6 (V): CB 32.041 32.041 31.514 0.527 RESID 6 (V): H 8.137 8.137 8.409 -0.272 RESID 7 (K): N 118.688 118.688 118.891 -0.203 RESID 7 (K): HA 3.776 3.776 3.916 -0.140 RESID 7 (K): C 175.192 175.192 178.677 -3.485 RESID 7 (K): CA 60.903 60.903 60.220 0.683 RESID 7 (K): CB 32.251 32.251 32.179 0.072 RESID 7 (K): H 8.099 8.099 7.789 0.310 RESID 8 (E): N 117.138 117.138 119.439 -2.301 RESID 8 (E): HA 4.188 4.188 4.050 0.138 RESID 8 (E): C 176.405 176.405 178.932 -2.527 RESID 8 (E): CA 58.635 58.635 59.352 -0.717 RESID 8 (E): CB 29.149 29.149 29.398 -0.249 RESID 8 (E): H 7.875 7.875 8.126 -0.251 RESID 9 (K): N 119.639 119.639 118.908 0.731 RESID 9 (K): HA 4.072 4.072 4.136 -0.064 RESID 9 (K): C 177.376 177.376 179.090 -1.714 RESID 9 (K): CA 59.994 59.994 59.928 0.066 RESID 9 (K): CB 32.471 32.471 32.431 0.040 RESID 9 (K): H 8.102 8.102 8.021 0.081 RESID 10 (I): N 119.456 119.456 118.425 1.031 RESID 10 (I): HA 3.713 3.713 3.804 -0.091 RESID 10 (I): C 174.153 174.153 178.022 -3.869 RESID 10 (I): CA 65.549 65.549 64.632 0.917 RESID 10 (I): CB 37.522 37.522 37.830 -0.307 RESID 10 (I): H 8.210 8.210 7.455 0.755 RESID 11 (R): N 121.172 121.172 119.190 1.982 RESID 11 (R): HA 3.608 3.608 4.050 -0.442 RESID 11 (R): C 174.925 174.925 178.456 -3.531 RESID 11 (R): CA 60.617 60.617 58.872 1.745 RESID 11 (R): CB 30.480 30.480 29.372 1.108 RESID 11 (R): H 8.851 8.851 8.509 0.342 RESID 12 (R): N 116.578 116.578 120.400 -3.822 RESID 12 (R): HA 3.935 3.935 4.144 -0.209 RESID 12 (R): C 174.817 174.817 178.365 -3.548 RESID 12 (R): CA 59.162 59.162 58.255 0.907 RESID 12 (R): CB 29.476 29.476 29.420 0.056 RESID 12 (R): H 8.126 8.126 7.883 0.243 RESID 13 (Y): N 119.994 119.994 121.035 -1.041 RESID 13 (Y): HA 4.047 4.047 4.143 -0.096 RESID 13 (Y): C 175.273 175.273 177.853 -2.580 RESID 13 (Y): CA 61.856 61.856 60.655 1.201 RESID 13 (Y): CB 38.459 38.459 37.656 0.804 RESID 13 (Y): H 7.758 7.758 7.738 0.020 RESID 14 (I): N 117.754 117.754 119.396 -1.642 RESID 14 (I): HA 3.239 3.239 3.424 -0.185 RESID 14 (I): C 175.425 175.425 177.247 -1.822 RESID 14 (I): CA 65.826 65.826 65.349 0.477 RESID 14 (I): CB 37.782 37.782 37.658 0.124 RESID 14 (I): H 8.464 8.464 7.970 0.494 RESID 15 (M): N 116.173 116.173 117.197 -1.024 RESID 15 (M): HA 3.939 3.939 4.128 -0.189 RESID 15 (M): C 174.676 174.676 177.788 -3.112 RESID 15 (M): CA 59.276 59.276 58.959 0.318 RESID 15 (M): CB 32.885 32.885 32.319 0.566 RESID 15 (M): H 8.265 8.265 7.335 0.930 RESID 16 (E): N 116.398 116.398 117.971 -1.573 RESID 16 (E): HA 3.980 3.980 4.098 -0.118 RESID 16 (E): C 175.158 175.158 178.400 -3.242 RESID 16 (E): CA 58.767 58.767 58.881 -0.114 RESID 16 (E): CB 30.078 30.078 29.877 0.201 RESID 16 (E): H 8.619 8.619 7.900 0.719 RESID 17 (D): N 116.973 116.973 118.082 -1.109 RESID 17 (D): HA 4.591 4.591 4.611 -0.020 RESID 17 (D): C 174.240 174.240 178.242 -4.002 RESID 17 (D): CA 55.438 55.438 55.546 -0.108 RESID 17 (D): CB 42.657 42.657 41.516 1.141 RESID 17 (D): H 8.119 8.119 7.764 0.355 RESID 18 (L): N 115.667 115.667 119.709 -4.042 RESID 18 (L): HA 4.488 4.488 4.103 0.385 RESID 18 (L): C 175.062 175.062 177.703 -2.641 RESID 18 (L): CA 56.075 56.075 56.867 -0.792 RESID 18 (L): CB 41.096 41.096 42.543 -1.447 RESID 18 (L): H 7.162 7.162 7.172 -0.010 RESID 19 (I): N 120.763 120.763 115.854 4.909 RESID 19 (I): HA 3.979 3.979 4.337 -0.358 RESID 19 (I): C 174.557 174.557 175.848 -1.291 RESID 19 (I): CA 63.809 63.809 60.836 2.973 RESID 19 (I): CB 38.044 38.044 40.854 -2.810 RESID 19 (I): H 8.017 8.017 7.792 0.225 RESID 20 (G): N 108.619 108.619 110.298 -1.679 RESID 20 (G): CA 44.560 44.560 45.119 -0.559 RESID 20 (G): H 8.126 8.126 8.502 -0.376 RESID 21 (P): HA 4.385 4.385 4.566 -0.181 RESID 21 (P): C 174.855 174.855 176.736 -1.881 RESID 21 (P): CA 64.406 64.406 63.472 0.934 RESID 21 (P): CB 32.027 32.027 32.087 -0.060 RESID 22 (S): N 114.165 114.165 113.446 0.719 RESID 22 (S): HA 4.394 4.394 4.429 -0.035 RESID 22 (S): C 171.708 171.708 174.424 -2.716 RESID 22 (S): CA 58.871 58.871 58.092 0.779 RESID 22 (S): CB 63.473 63.473 63.062 0.411 RESID 22 (S): H 8.279 8.279 7.979 0.300 RESID 23 (A): N 125.151 125.151 125.329 -0.178 RESID 23 (A): HA 4.250 4.250 4.519 -0.269 RESID 23 (A): C 174.903 174.903 175.856 -0.953 RESID 23 (A): CA 52.851 52.851 50.837 2.014 RESID 23 (A): CB 19.376 19.376 18.635 0.741 RESID 23 (A): H 8.040 8.040 7.272 0.768 RESID 24 (K): N 120.823 120.823 122.188 -1.365 RESID 24 (K): HA 4.346 4.346 4.160 0.186 RESID 24 (K): C 174.522 174.522 178.346 -3.824 RESID 24 (K): CA 55.938 55.938 55.775 0.163 RESID 24 (K): CB 33.187 33.187 33.199 -0.012 RESID 24 (K): H 8.306 8.306 7.744 0.562 RESID 25 (E): N 121.186 121.186 122.128 -0.942 RESID 25 (E): HA 4.114 4.114 3.979 0.135 RESID 25 (E): C 173.808 173.808 177.084 -3.276 RESID 25 (E): CA 58.023 58.023 59.598 -1.575 RESID 25 (E): CB 29.769 29.769 29.656 0.113 RESID 25 (E): H 8.569 8.569 8.922 -0.353 RESID 26 (D): N 117.111 117.111 113.708 3.403 RESID 26 (D): HA 4.569 4.569 4.805 -0.236 RESID 26 (D): C 173.265 173.265 175.937 -2.672 RESID 26 (D): CA 54.061 54.061 52.807 1.254 RESID 26 (D): CB 40.742 40.742 40.760 -0.018 RESID 26 (D): H 8.139 8.139 8.127 0.012 RESID 27 (E): N 118.932 118.932 118.806 0.126 RESID 27 (E): HA 4.239 4.239 4.414 -0.175 RESID 27 (E): C 172.838 172.838 177.321 -4.483 RESID 27 (E): CA 56.645 56.645 57.678 -1.033 RESID 27 (E): CB 30.703 30.703 30.583 0.120 RESID 27 (E): H 7.859 7.859 8.134 -0.275 RESID 28 (L): N 121.726 121.726 120.157 1.569 RESID 28 (L): HA 4.570 4.570 4.305 0.265 RESID 28 (L): C 172.438 172.438 175.817 -3.379 RESID 28 (L): CA 54.503 54.503 54.339 0.164 RESID 28 (L): CB 43.342 43.342 41.056 2.286 RESID 28 (L): H 7.671 7.671 7.814 -0.143 RESID 29 (D): N 126.685 126.685 124.038 2.647 RESID 29 (D): HA 4.822 4.822 4.737 0.085 RESID 29 (D): C 173.732 173.732 175.523 -1.791 RESID 29 (D): CA 52.855 52.855 52.694 0.161 RESID 29 (D): CB 43.124 43.124 44.667 -1.543 RESID 29 (D): H 8.950 8.950 8.230 0.720 RESID 30 (D): N 120.317 120.317 117.083 3.234 RESID 30 (D): HA 4.247 4.247 4.396 -0.149 RESID 30 (D): C 172.143 172.143 176.288 -4.145 RESID 30 (D): CA 57.352 57.352 56.175 1.177 RESID 30 (D): CB 40.160 40.160 41.124 -0.964 RESID 30 (D): H 8.500 8.500 8.478 0.022 RESID 31 (Q): N 111.109 111.109 117.684 -6.575 RESID 31 (Q): HA 4.590 4.590 4.435 0.155 RESID 31 (Q): C 174.343 174.343 175.395 -1.052 RESID 31 (Q): CA 54.437 54.437 55.171 -0.734 RESID 31 (Q): CB 30.038 30.038 29.758 0.280 RESID 31 (Q): H 8.234 8.234 7.986 0.248 RESID 32 (T): N 123.333 123.333 119.139 4.194 RESID 32 (T): HA 3.856 3.856 4.224 -0.368 RESID 32 (T): CA 62.805 62.805 61.601 1.204 RESID 32 (T): CB 69.907 69.907 68.839 1.068 RESID 32 (T): H 7.663 7.663 7.180 0.483 RESID 33 (P): HA 4.823 4.823 4.770 0.053 RESID 33 (P): C 172.190 172.190 177.090 -4.900 RESID 33 (P): CA 61.670 61.670 62.852 -1.182 RESID 33 (P): CB 29.880 29.880 31.179 -1.299 RESID 34 (L): N 126.562 126.562 123.762 2.800 RESID 34 (L): HA 3.820 3.820 3.640 0.180 RESID 34 (L): C 176.590 176.590 178.529 -1.939 RESID 34 (L): CA 57.808 57.808 58.130 -0.322 RESID 34 (L): CB 42.569 42.569 41.490 1.079 RESID 34 (L): H 7.988 7.988 7.847 0.141 RESID 35 (L): N 117.687 117.687 117.753 -0.066 RESID 35 (L): HA 4.539 4.539 4.171 0.368 RESID 35 (L): C 178.411 178.411 178.763 -0.352 RESID 35 (L): CA 56.531 56.531 57.045 -0.515 RESID 35 (L): CB 41.338 41.338 42.032 -0.694 RESID 35 (L): H 8.184 8.184 7.537 0.647 RESID 36 (E): N 121.488 121.488 119.513 1.975 RESID 36 (E): HA 4.118 4.118 4.144 -0.026 RESID 36 (E): C 175.984 175.984 178.286 -2.302 RESID 36 (E): CA 59.264 59.264 58.933 0.331 RESID 36 (E): CB 29.608 29.608 29.207 0.401 RESID 36 (E): H 7.857 7.857 8.168 -0.311 RESID 37 (W): N 115.319 115.319 118.639 -3.320 RESID 37 (W): HA 4.950 4.950 4.609 0.341 RESID 37 (W): C 174.270 174.270 177.648 -3.378 RESID 37 (W): CA 56.075 56.075 58.069 -1.994 RESID 37 (W): CB 29.050 29.050 29.410 -0.360 RESID 37 (W): H 8.180 8.180 7.992 0.188 RESID 38 (G): N 106.793 106.793 106.906 -0.113 RESID 38 (G): C 171.784 171.784 175.609 -3.825 RESID 38 (G): CA 46.275 46.275 45.671 0.604 RESID 38 (G): H 7.704 7.704 7.713 -0.009 RESID 39 (I): N 120.597 120.597 114.456 6.141 RESID 39 (I): HA 3.753 3.753 4.116 -0.363 RESID 39 (I): C 174.148 174.148 175.266 -1.118 RESID 39 (I): CA 63.934 63.934 62.476 1.458 RESID 39 (I): CB 38.673 38.673 38.358 0.315 RESID 39 (I): H 7.697 7.697 7.461 0.236 RESID 40 (L): N 115.102 115.102 121.822 -6.720 RESID 40 (L): HA 4.934 4.934 4.541 0.393 RESID 40 (L): C 172.286 172.286 175.059 -2.773 RESID 40 (L): CA 52.249 52.249 54.032 -1.783 RESID 40 (L): CB 43.454 43.454 43.452 0.002 RESID 40 (L): H 7.307 7.307 7.659 -0.352 RESID 41 (N): N 117.306 117.306 118.696 -1.390 RESID 41 (N): HA 4.589 4.589 4.663 -0.074 RESID 41 (N): C 171.807 171.807 175.192 -3.385 RESID 41 (N): CA 52.017 52.017 52.385 -0.368 RESID 41 (N): CB 39.872 39.872 39.865 0.007 RESID 41 (N): H 8.466 8.466 7.984 0.482 RESID 42 (S): N 113.236 113.236 113.895 -0.659 RESID 42 (S): HA 4.116 4.116 4.263 -0.147 RESID 42 (S): C 171.631 171.631 176.128 -4.497 RESID 42 (S): CA 60.951 60.951 61.077 -0.126 RESID 42 (S): CB 65.868 65.868 62.820 3.048 RESID 42 (S): H 9.138 9.138 8.534 0.604 RESID 43 (M): N 118.797 118.797 120.582 -1.785 RESID 43 (M): HA 4.467 4.467 4.340 0.127 RESID 43 (M): CA 57.429 57.429 57.272 0.157 RESID 43 (M): CB 32.494 32.494 32.611 -0.117 RESID 43 (M): H 8.292 8.292 7.666 0.626 RESID 44 (N): N 117.701 117.701 117.013 0.688 RESID 44 (N): HA 4.686 4.686 4.598 0.088 RESID 44 (N): C 175.889 175.889 177.440 -1.551 RESID 44 (N): CA 53.826 53.826 55.064 -1.238 RESID 44 (N): CB 38.484 38.484 38.927 -0.443 RESID 44 (N): H 8.299 8.299 8.206 0.093 RESID 45 (I): N 122.124 122.124 121.462 0.662 RESID 45 (I): HA 3.783 3.783 3.758 0.025 RESID 45 (I): C 174.370 174.370 176.925 -2.555 RESID 45 (I): CA 64.892 64.892 63.782 1.111 RESID 45 (I): CB 37.778 37.778 37.610 0.168 RESID 45 (I): H 8.417 8.417 7.887 0.530 RESID 46 (V): N 120.176 120.176 114.862 5.314 RESID 46 (V): HA 3.714 3.714 3.679 0.035 RESID 46 (V): C 175.129 175.129 177.412 -2.283 RESID 46 (V): CA 66.227 66.227 66.202 0.025 RESID 46 (V): CB 31.294 31.294 31.148 0.146 RESID 46 (V): H 7.394 7.394 7.981 -0.588 RESID 47 (K): N 118.640 118.640 119.852 -1.212 RESID 47 (K): HA 4.005 4.005 4.207 -0.202 RESID 47 (K): CA 60.033 60.033 59.557 0.476 RESID 47 (K): CB 32.093 32.093 32.124 -0.031 RESID 47 (K): H 7.221 7.221 7.660 -0.439 RESID 48 (L): N 119.812 119.812 120.795 -0.983 RESID 48 (L): HA 4.261 4.261 4.222 0.039 RESID 48 (L): C 175.105 175.105 178.911 -3.806 RESID 48 (L): CA 57.717 57.717 58.117 -0.401 RESID 48 (L): CB 41.683 41.683 42.018 -0.335 RESID 48 (L): H 7.812 7.812 7.551 0.261 RESID 49 (M): N 118.031 118.031 117.209 0.822 RESID 49 (M): HA 3.919 3.919 4.181 -0.262 RESID 49 (M): C 176.673 176.673 179.101 -2.428 RESID 49 (M): CA 60.304 60.304 59.487 0.817 RESID 49 (M): CB 33.071 33.071 32.521 0.550 RESID 49 (M): H 8.583 8.583 8.247 0.336 RESID 50 (V): N 122.370 122.370 116.498 5.872 RESID 50 (V): HA 3.497 3.497 3.774 -0.277 RESID 50 (V): C 173.639 173.639 177.166 -3.527 RESID 50 (V): CA 67.182 67.182 66.118 1.064 RESID 50 (V): CB 31.551 31.551 31.402 0.149 RESID 50 (V): H 8.246 8.246 7.968 0.278 RESID 51 (Y): N 121.444 121.444 121.944 -0.500 RESID 51 (Y): HA 4.110 4.110 4.029 0.081 RESID 51 (Y): C 174.688 174.688 176.909 -2.221 RESID 51 (Y): CA 61.795 61.795 61.718 0.077 RESID 51 (Y): CB 38.036 38.036 38.389 -0.353 RESID 51 (Y): H 7.774 7.774 7.270 0.504 RESID 52 (I): N 118.347 118.347 119.614 -1.267 RESID 52 (I): HA 3.283 3.283 3.764 -0.481 RESID 52 (I): C 175.421 175.421 178.252 -2.831 RESID 52 (I): CA 65.477 65.477 63.757 1.720 RESID 52 (I): CB 38.703 38.703 37.701 1.002 RESID 52 (I): H 8.388 8.388 8.627 -0.239 RESID 53 (R): N 121.323 121.323 119.926 1.397 RESID 53 (R): HA 3.920 3.920 4.052 -0.132 RESID 53 (R): C 176.463 176.463 178.015 -1.552 RESID 53 (R): CA 59.458 59.458 59.529 -0.071 RESID 53 (R): CB 30.296 30.296 29.964 0.332 RESID 53 (R): H 7.831 7.831 7.869 -0.038 RESID 54 (D): N 119.945 119.945 118.702 1.243 RESID 54 (D): HA 4.319 4.319 4.454 -0.135 RESID 54 (D): C 175.314 175.314 177.710 -2.396 RESID 54 (D): CA 57.126 57.126 56.477 0.649 RESID 54 (D): CB 40.074 40.074 41.107 -1.033 RESID 54 (D): H 8.760 8.760 7.658 1.102 RESID 55 (E): N 117.530 117.530 118.768 -1.238 RESID 55 (E): HA 4.239 4.239 3.957 0.282 RESID 55 (E): C 175.224 175.224 178.275 -3.051 RESID 55 (E): CA 56.852 56.852 57.806 -0.954 RESID 55 (E): CB 29.329 29.329 29.607 -0.278 RESID 55 (E): H 8.701 8.701 8.153 0.548 RESID 56 (M): N 113.874 113.874 116.157 -2.283 RESID 56 (M): HA 4.566 4.566 4.297 0.269 RESID 56 (M): C 173.968 173.968 177.355 -3.387 RESID 56 (M): CA 55.539 55.539 56.924 -1.385 RESID 56 (M): CB 34.094 34.094 33.574 0.520 RESID 56 (M): H 7.464 7.464 7.629 -0.165 RESID 57 (G): N 107.900 107.900 107.347 0.553 RESID 57 (G): C 171.496 171.496 173.865 -2.369 RESID 57 (G): CA 46.561 46.561 44.986 1.575 RESID 57 (G): H 7.291 7.291 7.854 -0.563 RESID 58 (V): N 117.126 117.126 119.475 -2.349 RESID 58 (V): HA 4.283 4.283 4.225 0.058 RESID 58 (V): C 171.116 171.116 174.695 -3.579 RESID 58 (V): CA 60.487 60.487 60.897 -0.410 RESID 58 (V): CB 34.837 34.837 33.028 1.809 RESID 58 (V): H 6.970 6.970 7.540 -0.570 RESID 59 (S): N 122.188 122.188 122.878 -0.690 RESID 59 (S): HA 4.432 4.432 4.474 -0.042 RESID 59 (S): C 170.766 170.766 174.441 -3.675 RESID 59 (S): CA 56.563 56.563 57.344 -0.781 RESID 59 (S): CB 63.106 63.106 63.086 0.021 RESID 59 (S): H 8.609 8.609 8.434 0.175 RESID 60 (I): N 128.230 128.230 129.748 -1.518 RESID 60 (I): HA 4.033 4.033 4.291 -0.258 RESID 60 (I): CA 58.127 58.127 58.672 -0.545 RESID 60 (I): CB 38.217 38.217 37.533 0.684 RESID 60 (I): H 8.257 8.257 8.256 0.001 RESID 61 (P): HA 4.501 4.501 4.721 -0.220 RESID 61 (P): CA 62.352 62.352 62.410 -0.058 RESID 61 (P): CB 32.469 32.469 32.899 -0.430 RESID 62 (S): HA 4.058 4.058 4.166 -0.108 RESID 62 (S): C 173.269 173.269 176.692 -3.423 RESID 62 (S): CA 61.511 61.511 61.548 -0.037 RESID 62 (S): CB 62.646 62.646 62.698 -0.052 RESID 63 (T): N 110.178 110.178 116.631 -6.453 RESID 63 (T): HA 4.066 4.066 4.138 -0.072 RESID 63 (T): C 172.917 172.917 175.160 -2.243 RESID 63 (T): CA 63.007 63.007 64.462 -1.455 RESID 63 (T): CB 69.323 69.323 68.709 0.614 RESID 63 (T): H 7.307 7.307 8.101 -0.794 RESID 64 (H): N 121.862 121.862 117.032 4.830 RESID 64 (H): HA 4.495 4.495 4.673 -0.178 RESID 64 (H): C 171.495 171.495 175.360 -3.865 RESID 64 (H): CA 56.203 56.203 57.596 -1.393 RESID 64 (H): CB 29.814 29.814 30.289 -0.475 RESID 64 (H): H 8.132 8.132 7.771 0.361 RESID 65 (I): N 118.536 118.536 121.507 -2.971 RESID 65 (I): HA 4.165 4.165 4.412 -0.247 RESID 65 (I): C 172.049 172.049 175.039 -2.990 RESID 65 (I): CA 60.576 60.576 61.498 -0.922 RESID 65 (I): CB 35.561 35.561 37.569 -2.008 RESID 65 (I): H 7.223 7.223 7.460 -0.237 RESID 66 (T): N 114.529 114.529 122.337 -7.808 RESID 66 (T): HA 4.635 4.635 4.536 0.099 RESID 66 (T): C 172.176 172.176 175.105 -2.929 RESID 66 (T): CA 59.827 59.827 60.660 -0.833 RESID 66 (T): CB 70.679 70.679 71.708 -1.029 RESID 66 (T): H 7.943 7.943 8.329 -0.386 RESID 67 (G): N 109.454 109.454 110.325 -0.871 RESID 67 (G): C 172.080 172.080 174.504 -2.424 RESID 67 (G): CA 47.245 47.245 45.939 1.306 RESID 67 (G): H 8.736 8.736 8.749 -0.013 RESID 68 (K): N 118.551 118.551 121.281 -2.730 RESID 68 (K): HA 3.851 3.851 4.157 -0.306 RESID 68 (K): C 174.455 174.455 177.443 -2.988 RESID 68 (K): CA 58.697 58.697 58.128 0.569 RESID 68 (K): CB 32.350 32.350 32.816 -0.466 RESID 68 (K): H 7.968 7.968 7.530 0.438 RESID 69 (Y): N 115.203 115.203 117.238 -2.035 RESID 69 (Y): HA 4.213 4.213 4.330 -0.117 RESID 69 (Y): C 171.772 171.772 178.102 -6.330 RESID 69 (Y): CA 59.212 59.212 59.921 -0.709 RESID 69 (Y): CB 38.555 38.555 39.031 -0.476 RESID 69 (Y): H 6.826 6.826 7.480 -0.654 RESID 70 (F): N 112.140 112.140 116.049 -3.909 RESID 70 (F): HA 4.629 4.629 4.516 0.113 RESID 70 (F): C 171.998 171.998 177.110 -5.112 RESID 70 (F): CA 57.245 57.245 59.334 -2.089 RESID 70 (F): CB 40.329 40.329 38.234 2.095 RESID 70 (F): H 7.327 7.327 8.217 -0.890 RESID 71 (K): N 113.603 113.603 120.423 -6.820 RESID 71 (K): HA 3.875 3.875 4.082 -0.207 RESID 71 (K): C 172.963 172.963 175.762 -2.799 RESID 71 (K): CA 59.667 59.667 58.728 0.939 RESID 71 (K): CB 33.074 33.074 32.813 0.261 RESID 71 (K): H 6.925 6.925 8.164 -1.239 RESID 72 (D): N 110.434 110.434 115.229 -4.795 RESID 72 (D): HA 4.441 4.441 5.035 -0.594 RESID 72 (D): C 172.750 172.750 176.317 -3.567 RESID 72 (D): CA 52.378 52.378 52.929 -0.551 RESID 72 (D): CB 42.426 42.426 44.827 -2.401 RESID 72 (D): H 7.363 7.363 7.452 -0.089 RESID 73 (L): N 120.273 120.273 121.465 -1.192 RESID 73 (L): HA 3.920 3.920 4.188 -0.268 RESID 73 (L): C 176.648 176.648 177.797 -1.149 RESID 73 (L): CA 58.120 58.120 55.972 2.148 RESID 73 (L): CB 42.574 42.574 42.406 0.168 RESID 73 (L): H 9.983 9.983 8.325 1.658 RESID 74 (N): N 119.506 119.506 118.698 0.808 RESID 74 (N): HA 4.405 4.405 4.320 0.085 RESID 74 (N): C 174.659 174.659 177.108 -2.449 RESID 74 (N): CA 56.287 56.287 56.924 -0.637 RESID 74 (N): CB 37.579 37.579 38.307 -0.728 RESID 74 (N): H 7.893 7.893 7.968 -0.075 RESID 75 (A): N 125.068 125.068 122.721 2.347 RESID 75 (A): HA 4.097 4.097 4.259 -0.162 RESID 75 (A): C 177.809 177.809 179.647 -1.838 RESID 75 (A): CA 55.365 55.365 54.606 0.759 RESID 75 (A): CB 18.572 18.572 18.433 0.140 RESID 75 (A): H 8.951 8.951 7.307 1.644 RESID 76 (I): N 119.561 119.561 118.316 1.245 RESID 76 (I): HA 3.615 3.615 3.304 0.311 RESID 76 (I): C 175.344 175.344 177.475 -2.131 RESID 76 (I): CA 65.272 65.272 64.945 0.327 RESID 76 (I): CB 39.056 39.056 37.595 1.461 RESID 76 (I): H 8.386 8.386 7.831 0.555 RESID 77 (S): N 114.090 114.090 115.983 -1.893 RESID 77 (S): HA 3.878 3.878 4.135 -0.257 RESID 77 (S): C 173.592 173.592 176.352 -2.760 RESID 77 (S): CA 62.733 62.733 61.684 1.049 RESID 77 (S): CB 62.864 62.864 63.060 -0.196 RESID 77 (S): H 8.250 8.250 8.021 0.229 RESID 78 (R): N 121.670 121.670 118.497 3.173 RESID 78 (R): HA 4.129 4.129 4.380 -0.251 RESID 78 (R): C 176.111 176.111 178.504 -2.393 RESID 78 (R): CA 59.328 59.328 58.767 0.562 RESID 78 (R): CB 29.814 29.814 29.384 0.429 RESID 78 (R): H 8.086 8.086 7.761 0.325 RESID 79 (T): N 118.928 118.928 115.187 3.741 RESID 79 (T): HA 4.525 4.525 3.983 0.542 RESID 79 (T): C 173.364 173.364 175.929 -2.565 RESID 79 (T): CA 68.289 68.289 65.240 3.049 RESID 79 (T): CB 67.268 67.268 67.982 -0.714 RESID 79 (T): H 8.351 8.351 7.353 0.998 RESID 80 (V): N 120.643 120.643 121.579 -0.936 RESID 80 (V): HA 3.339 3.339 3.467 -0.128 RESID 80 (V): C 174.438 174.438 177.653 -3.215 RESID 80 (V): CA 67.603 67.603 66.618 0.985 RESID 80 (V): CB 31.532 31.532 31.551 -0.019 RESID 80 (V): H 8.242 8.242 7.672 0.570 RESID 81 (E): N 118.067 118.067 119.368 -1.301 RESID 81 (E): HA 3.943 3.943 3.894 0.049 RESID 81 (E): C 176.961 176.961 178.956 -1.995 RESID 81 (E): CA 59.974 59.974 59.635 0.339 RESID 81 (E): CB 29.817 29.817 29.262 0.555 RESID 81 (E): H 8.296 8.296 8.164 0.132 RESID 82 (Q): N 119.947 119.947 119.513 0.434 RESID 82 (Q): HA 4.110 4.110 4.132 -0.022 RESID 82 (Q): C 176.023 176.023 178.306 -2.283 RESID 82 (Q): CA 58.991 58.991 58.179 0.812 RESID 82 (Q): CB 28.136 28.136 28.348 -0.212 RESID 82 (Q): H 8.444 8.444 7.548 0.896 RESID 83 (L): N 119.916 119.916 120.064 -0.148 RESID 83 (L): HA 4.075 4.075 4.164 -0.089 RESID 83 (L): C 177.753 177.753 179.352 -1.599 RESID 83 (L): CA 57.453 57.453 57.371 0.082 RESID 83 (L): CB 41.673 41.673 41.222 0.451 RESID 83 (L): H 8.149 8.149 8.245 -0.096 RESID 84 (K): N 121.059 121.059 120.161 0.898 RESID 84 (K): HA 3.951 3.951 3.882 0.069 RESID 84 (K): C 176.055 176.055 178.401 -2.346 RESID 84 (K): CA 59.328 59.328 59.705 -0.377 RESID 84 (K): CB 32.291 32.291 32.226 0.065 RESID 84 (K): H 8.373 8.373 7.929 0.444 RESID 85 (A): N 122.134 122.134 121.165 0.969 RESID 85 (A): HA 4.188 4.188 4.128 0.060 RESID 85 (A): C 177.240 177.240 179.875 -2.635 RESID 85 (A): CA 54.423 54.423 54.823 -0.400 RESID 85 (A): CB 18.193 18.193 18.173 0.020 RESID 85 (A): H 7.854 7.854 7.389 0.465 RESID 86 (E): N 117.813 117.813 118.591 -0.778 RESID 86 (E): HA 4.115 4.115 4.001 0.114 RESID 86 (E): C 175.547 175.547 179.284 -3.737 RESID 86 (E): CA 58.199 58.199 59.277 -1.078 RESID 86 (E): CB 29.841 29.841 29.610 0.230 RESID 86 (E): H 8.059 8.059 8.342 -0.283 RESID 87 (S): N 114.771 114.771 113.615 1.156 RESID 87 (S): HA 4.362 4.362 4.546 -0.184 RESID 87 (S): C 172.405 172.405 175.422 -3.017 RESID 87 (S): CA 59.806 59.806 60.382 -0.576 RESID 87 (S): CB 63.528 63.528 63.054 0.474 RESID 87 (S): H 7.908 7.908 7.966 -0.058 RESID 88 (A): N 124.277 124.277 123.674 0.603 RESID 88 (A): HA 4.284 4.284 4.211 0.073 RESID 88 (A): C 175.489 175.489 178.554 -3.065 RESID 88 (A): CA 53.087 53.087 54.402 -1.315 RESID 88 (A): CB 18.792 18.792 19.181 -0.389 RESID 88 (A): H 7.812 7.812 7.629 0.183 RESID 89 (L): N 119.411 119.411 118.741 0.670 RESID 89 (L): HA 4.219 4.219 4.408 -0.189 RESID 89 (L): C 175.025 175.025 178.135 -3.110 RESID 89 (L): CA 55.608 55.608 55.102 0.506 RESID 89 (L): CB 42.213 42.213 41.970 0.243 RESID 89 (L): H 7.769 7.769 7.991 -0.222 N HA C CA CB H RESID 3 (G): -0.836 ----- -3.448 0.373 ----- 0.320 RESID 4 (E): -1.847 0.035 -3.235 -0.555 0.621 0.288 RESID 5 (E): 0.787 0.004 -3.286 -0.344 0.474 0.428 RESID 6 (V): -0.489 0.037 -3.427 -0.243 0.527 -0.272 RESID 7 (K): -0.203 -0.140 -3.485 0.683 0.072 0.310 RESID 8 (E): -2.301 0.138 -2.527 -0.717 -0.249 -0.251 RESID 9 (K): 0.731 -0.064 -1.714 0.066 0.040 0.081 RESID 10 (I): 1.031 -0.091 -3.869 0.917 -0.307 0.755 RESID 11 (R): 1.982 -0.442 -3.531 1.745 1.108 0.342 RESID 12 (R): -3.822 -0.209 -3.548 0.907 0.056 0.243 RESID 13 (Y): -1.041 -0.096 -2.580 1.201 0.804 0.020 RESID 14 (I): -1.642 -0.185 -1.822 0.477 0.124 0.494 RESID 15 (M): -1.024 -0.189 -3.112 0.318 0.566 0.930 RESID 16 (E): -1.573 -0.118 -3.242 -0.114 0.201 0.719 RESID 17 (D): -1.109 -0.020 -4.002 -0.108 1.141 0.355 RESID 18 (L): -4.042 0.385 -2.641 -0.792 -1.447 -0.010 RESID 19 (I): 4.909 -0.358 -1.291 2.973 -2.810 0.225 RESID 20 (G): -1.679 ----- ----- -0.559 ----- -0.376 RESID 21 (P): ----- -0.181 -1.881 0.934 -0.060 ----- RESID 22 (S): 0.719 -0.035 -2.716 0.779 0.411 0.300 RESID 23 (A): -0.178 -0.269 -0.953 2.014 0.741 0.768 RESID 24 (K): -1.365 0.186 -3.824 0.163 -0.012 0.562 RESID 25 (E): -0.942 0.135 -3.276 -1.575 0.113 -0.353 RESID 26 (D): 3.403 -0.236 -2.672 1.254 -0.018 0.012 RESID 27 (E): 0.126 -0.175 -4.483 -1.033 0.120 -0.275 RESID 28 (L): 1.569 0.265 -3.379 0.164 2.286 -0.143 RESID 29 (D): 2.647 0.085 -1.791 0.161 -1.543 0.720 RESID 30 (D): 3.234 -0.149 -4.145 1.177 -0.964 0.022 RESID 31 (Q): -6.575 0.155 -1.052 -0.734 0.280 0.248 RESID 32 (T): 4.194 -0.368 ----- 1.204 1.068 0.483 RESID 33 (P): ----- 0.053 -4.900 -1.182 -1.299 ----- RESID 34 (L): 2.800 0.180 -1.939 -0.322 1.079 0.141 RESID 35 (L): -0.066 0.368 -0.352 -0.515 -0.694 0.647 RESID 36 (E): 1.975 -0.026 -2.302 0.331 0.401 -0.311 RESID 37 (W): -3.320 0.341 -3.378 -1.994 -0.360 0.188 RESID 38 (G): -0.113 ----- -3.825 0.604 ----- -0.009 RESID 39 (I): 6.141 -0.363 -1.118 1.458 0.315 0.236 RESID 40 (L): -6.720 0.393 -2.773 -1.783 0.002 -0.352 RESID 41 (N): -1.390 -0.074 -3.385 -0.368 0.007 0.482 RESID 42 (S): -0.659 -0.147 -4.497 -0.126 3.048 0.604 RESID 43 (M): -1.785 0.127 ----- 0.157 -0.117 0.626 RESID 44 (N): 0.688 0.088 -1.551 -1.238 -0.443 0.093 RESID 45 (I): 0.662 0.025 -2.555 1.111 0.168 0.530 RESID 46 (V): 5.314 0.035 -2.283 0.025 0.146 -0.588 RESID 47 (K): -1.212 -0.202 ----- 0.476 -0.031 -0.439 RESID 48 (L): -0.983 0.039 -3.806 -0.401 -0.335 0.261 RESID 49 (M): 0.822 -0.262 -2.428 0.817 0.550 0.336 RESID 50 (V): 5.872 -0.277 -3.527 1.064 0.149 0.278 RESID 51 (Y): -0.500 0.081 -2.221 0.077 -0.353 0.504 RESID 52 (I): -1.267 -0.481 -2.831 1.720 1.002 -0.239 RESID 53 (R): 1.397 -0.132 -1.552 -0.071 0.332 -0.038 RESID 54 (D): 1.243 -0.135 -2.396 0.649 -1.033 1.102 RESID 55 (E): -1.238 0.282 -3.051 -0.954 -0.278 0.548 RESID 56 (M): -2.283 0.269 -3.387 -1.385 0.520 -0.165 RESID 57 (G): 0.553 ----- -2.369 1.575 ----- -0.563 RESID 58 (V): -2.349 0.058 -3.579 -0.410 1.809 -0.570 RESID 59 (S): -0.690 -0.042 -3.675 -0.781 0.021 0.175 RESID 60 (I): -1.518 -0.258 ----- -0.545 0.684 0.001 RESID 61 (P): ----- -0.220 ----- -0.058 -0.430 ----- RESID 62 (S): ----- -0.108 -3.423 -0.037 -0.052 ----- RESID 63 (T): -6.453 -0.072 -2.243 -1.455 0.614 -0.794 RESID 64 (H): 4.830 -0.178 -3.865 -1.393 -0.475 0.361 RESID 65 (I): -2.971 -0.247 -2.990 -0.922 -2.008 -0.237 RESID 66 (T): -7.808 0.099 -2.929 -0.833 -1.029 -0.386 RESID 67 (G): -0.871 ----- -2.424 1.306 ----- -0.013 RESID 68 (K): -2.730 -0.306 -2.988 0.569 -0.466 0.438 RESID 69 (Y): -2.035 -0.117 -6.330 -0.709 -0.476 -0.654 RESID 70 (F): -3.909 0.113 -5.112 -2.089 2.095 -0.890 RESID 71 (K): -6.820 -0.207 -2.799 0.939 0.261 -1.239 RESID 72 (D): -4.795 -0.594 -3.567 -0.551 -2.401 -0.089 RESID 73 (L): -1.192 -0.268 -1.149 2.148 0.168 1.658 RESID 74 (N): 0.808 0.085 -2.449 -0.637 -0.728 -0.075 RESID 75 (A): 2.347 -0.162 -1.838 0.759 0.140 1.644 RESID 76 (I): 1.245 0.311 -2.131 0.327 1.461 0.555 RESID 77 (S): -1.893 -0.257 -2.760 1.049 -0.196 0.229 RESID 78 (R): 3.173 -0.251 -2.393 0.562 0.429 0.325 RESID 79 (T): 3.741 0.542 -2.565 3.049 -0.714 0.998 RESID 80 (V): -0.936 -0.128 -3.215 0.985 -0.019 0.570 RESID 81 (E): -1.301 0.049 -1.995 0.339 0.555 0.132 RESID 82 (Q): 0.434 -0.022 -2.283 0.812 -0.212 0.896 RESID 83 (L): -0.148 -0.089 -1.599 0.082 0.451 -0.096 RESID 84 (K): 0.898 0.069 -2.346 -0.377 0.065 0.444 RESID 85 (A): 0.969 0.060 -2.635 -0.400 0.020 0.465 RESID 86 (E): -0.778 0.114 -3.737 -1.078 0.230 -0.283 RESID 87 (S): 1.156 -0.184 -3.017 -0.576 0.474 -0.058 RESID 88 (A): 0.603 0.073 -3.065 -1.315 -0.389 0.183 RESID 89 (L): 0.670 -0.189 -3.110 0.506 0.243 -0.222 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 83 Average Difference: 0.334 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 93 Average Difference: 0.028 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 3.037 ppm Count: 82 Average Difference: 2.871 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 88 Average Difference: -0.105 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 83 Average Difference: -0.073 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 83 Average Difference: -0.172 +/- 0.504 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.892 -0.188 RESID 2 (D): C 173.822 173.822 177.290 -3.468 RESID 2 (D): CA 54.130 54.130 53.941 0.188 RESID 2 (D): CB 41.601 41.601 43.173 -1.572 RESID 3 (G): N 109.376 109.376 108.852 0.524 RESID 3 (G): C 172.786 172.786 175.968 -3.182 RESID 3 (G): CA 46.704 46.704 47.312 -0.608 RESID 3 (G): H 8.712 8.712 8.602 0.110 RESID 4 (E): N 120.623 120.623 120.341 0.282 RESID 4 (E): HA 4.207 4.207 3.971 0.236 RESID 4 (E): C 175.198 175.198 178.757 -3.559 RESID 4 (E): CA 58.159 58.159 58.952 -0.792 RESID 4 (E): CB 29.793 29.793 29.179 0.614 RESID 4 (E): H 8.280 8.280 8.138 0.142 RESID 5 (E): N 121.684 121.684 120.627 1.057 RESID 5 (E): HA 4.173 4.173 4.174 -0.001 RESID 5 (E): C 175.720 175.720 178.796 -3.076 RESID 5 (E): CA 58.648 58.648 59.178 -0.530 RESID 5 (E): CB 29.819 29.819 29.495 0.324 RESID 5 (E): H 8.254 8.254 8.068 0.186 RESID 6 (V): N 120.195 120.195 119.188 1.007 RESID 6 (V): HA 3.594 3.594 3.631 -0.037 RESID 6 (V): C 174.638 174.638 178.423 -3.785 RESID 6 (V): CA 66.621 66.621 66.957 -0.336 RESID 6 (V): CB 32.041 32.041 31.502 0.539 RESID 6 (V): H 8.137 8.137 7.917 0.220 RESID 7 (K): N 118.688 118.688 118.797 -0.109 RESID 7 (K): HA 3.776 3.776 3.964 -0.188 RESID 7 (K): C 175.192 175.192 178.955 -3.763 RESID 7 (K): CA 60.903 60.903 60.106 0.797 RESID 7 (K): CB 32.251 32.251 32.201 0.050 RESID 7 (K): H 8.099 8.099 7.428 0.671 RESID 8 (E): N 117.138 117.138 119.004 -1.866 RESID 8 (E): HA 4.188 4.188 4.019 0.169 RESID 8 (E): C 176.405 176.405 178.918 -2.513 RESID 8 (E): CA 58.635 58.635 59.181 -0.546 RESID 8 (E): CB 29.149 29.149 29.192 -0.043 RESID 8 (E): H 7.875 7.875 8.086 -0.211 RESID 9 (K): N 119.639 119.639 119.973 -0.334 RESID 9 (K): HA 4.072 4.072 4.088 -0.016 RESID 9 (K): C 177.376 177.376 179.272 -1.896 RESID 9 (K): CA 59.994 59.994 59.738 0.256 RESID 9 (K): CB 32.471 32.471 32.472 -0.001 RESID 9 (K): H 8.102 8.102 8.138 -0.036 RESID 10 (I): N 119.456 119.456 118.720 0.736 RESID 10 (I): HA 3.713 3.713 3.691 0.022 RESID 10 (I): C 174.153 174.153 177.717 -3.564 RESID 10 (I): CA 65.549 65.549 65.448 0.101 RESID 10 (I): CB 37.522 37.522 37.892 -0.369 RESID 10 (I): H 8.210 8.210 7.571 0.639 RESID 11 (R): N 121.172 121.172 119.280 1.892 RESID 11 (R): HA 3.608 3.608 3.997 -0.389 RESID 11 (R): C 174.925 174.925 178.323 -3.398 RESID 11 (R): CA 60.617 60.617 58.668 1.949 RESID 11 (R): CB 30.480 30.480 28.947 1.533 RESID 11 (R): H 8.851 8.851 7.758 1.093 RESID 12 (R): N 116.578 116.578 120.318 -3.740 RESID 12 (R): HA 3.935 3.935 4.094 -0.159 RESID 12 (R): C 174.817 174.817 178.619 -3.802 RESID 12 (R): CA 59.162 59.162 59.572 -0.410 RESID 12 (R): CB 29.476 29.476 29.905 -0.429 RESID 12 (R): H 8.126 8.126 7.768 0.358 RESID 13 (Y): N 119.994 119.994 121.260 -1.266 RESID 13 (Y): HA 4.047 4.047 4.122 -0.075 RESID 13 (Y): C 175.273 175.273 177.378 -2.105 RESID 13 (Y): CA 61.856 61.856 60.800 1.056 RESID 13 (Y): CB 38.459 38.459 37.820 0.639 RESID 13 (Y): H 7.758 7.758 7.616 0.142 RESID 14 (I): N 117.754 117.754 119.600 -1.846 RESID 14 (I): HA 3.239 3.239 3.414 -0.175 RESID 14 (I): C 175.425 175.425 177.368 -1.943 RESID 14 (I): CA 65.826 65.826 65.357 0.469 RESID 14 (I): CB 37.782 37.782 37.543 0.239 RESID 14 (I): H 8.464 8.464 7.663 0.801 RESID 15 (M): N 116.173 116.173 118.233 -2.060 RESID 15 (M): HA 3.939 3.939 4.033 -0.094 RESID 15 (M): C 174.676 174.676 178.179 -3.503 RESID 15 (M): CA 59.276 59.276 59.386 -0.111 RESID 15 (M): CB 32.885 32.885 32.326 0.559 RESID 15 (M): H 8.265 8.265 7.482 0.783 RESID 16 (E): N 116.398 116.398 118.369 -1.971 RESID 16 (E): HA 3.980 3.980 4.038 -0.058 RESID 16 (E): C 175.158 175.158 179.026 -3.868 RESID 16 (E): CA 58.767 58.767 58.785 -0.018 RESID 16 (E): CB 30.078 30.078 29.407 0.671 RESID 16 (E): H 8.619 8.619 7.816 0.803 RESID 17 (D): N 116.973 116.973 118.757 -1.784 RESID 17 (D): HA 4.591 4.591 4.395 0.196 RESID 17 (D): C 174.240 174.240 178.390 -4.150 RESID 17 (D): CA 55.438 55.438 56.019 -0.581 RESID 17 (D): CB 42.657 42.657 40.731 1.926 RESID 17 (D): H 8.119 8.119 7.697 0.422 RESID 18 (L): N 115.667 115.667 119.923 -4.256 RESID 18 (L): HA 4.488 4.488 4.048 0.440 RESID 18 (L): C 175.062 175.062 178.198 -3.136 RESID 18 (L): CA 56.075 56.075 57.390 -1.315 RESID 18 (L): CB 41.096 41.096 42.189 -1.093 RESID 18 (L): H 7.162 7.162 7.257 -0.095 RESID 19 (I): N 120.763 120.763 115.555 5.208 RESID 19 (I): HA 3.979 3.979 4.074 -0.095 RESID 19 (I): C 174.557 174.557 176.927 -2.370 RESID 19 (I): CA 63.809 63.809 62.395 1.414 RESID 19 (I): CB 38.044 38.044 38.959 -0.915 RESID 19 (I): H 8.017 8.017 8.120 -0.103 RESID 20 (G): N 108.619 108.619 106.575 2.044 RESID 20 (G): CA 44.560 44.560 45.214 -0.654 RESID 20 (G): H 8.126 8.126 7.743 0.383 RESID 21 (P): HA 4.385 4.385 4.545 -0.160 RESID 21 (P): C 174.855 174.855 177.350 -2.495 RESID 21 (P): CA 64.406 64.406 64.220 0.186 RESID 21 (P): CB 32.027 32.027 31.774 0.253 RESID 22 (S): N 114.165 114.165 113.295 0.870 RESID 22 (S): HA 4.394 4.394 4.421 -0.027 RESID 22 (S): C 171.708 171.708 173.600 -1.892 RESID 22 (S): CA 58.871 58.871 58.014 0.857 RESID 22 (S): CB 63.473 63.473 62.285 1.188 RESID 22 (S): H 8.279 8.279 8.428 -0.149 RESID 23 (A): N 125.151 125.151 124.548 0.603 RESID 23 (A): HA 4.250 4.250 4.606 -0.356 RESID 23 (A): C 174.903 174.903 176.292 -1.389 RESID 23 (A): CA 52.851 52.851 50.901 1.950 RESID 23 (A): CB 19.376 19.376 19.273 0.103 RESID 23 (A): H 8.040 8.040 7.226 0.814 RESID 24 (K): N 120.823 120.823 122.296 -1.473 RESID 24 (K): HA 4.346 4.346 4.256 0.090 RESID 24 (K): C 174.522 174.522 178.336 -3.814 RESID 24 (K): CA 55.938 55.938 55.148 0.790 RESID 24 (K): CB 33.187 33.187 32.754 0.433 RESID 24 (K): H 8.306 8.306 8.235 0.071 RESID 25 (E): N 121.186 121.186 119.917 1.269 RESID 25 (E): HA 4.114 4.114 4.096 0.018 RESID 25 (E): C 173.808 173.808 176.350 -2.542 RESID 25 (E): CA 58.023 58.023 58.658 -0.635 RESID 25 (E): CB 29.769 29.769 29.580 0.189 RESID 25 (E): H 8.569 8.569 8.765 -0.196 RESID 26 (D): N 117.111 117.111 115.882 1.229 RESID 26 (D): HA 4.569 4.569 4.750 -0.181 RESID 26 (D): C 173.265 173.265 175.336 -2.071 RESID 26 (D): CA 54.061 54.061 54.109 -0.048 RESID 26 (D): CB 40.742 40.742 40.809 -0.067 RESID 26 (D): H 8.139 8.139 7.926 0.213 RESID 27 (E): N 118.932 118.932 119.743 -0.811 RESID 27 (E): HA 4.239 4.239 4.501 -0.262 RESID 27 (E): C 172.838 172.838 176.227 -3.389 RESID 27 (E): CA 56.645 56.645 57.843 -1.198 RESID 27 (E): CB 30.703 30.703 31.137 -0.434 RESID 27 (E): H 7.859 7.859 7.993 -0.134 RESID 28 (L): N 121.726 121.726 119.794 1.932 RESID 28 (L): HA 4.570 4.570 4.024 0.546 RESID 28 (L): C 172.438 172.438 175.815 -3.377 RESID 28 (L): CA 54.503 54.503 55.078 -0.575 RESID 28 (L): CB 43.342 43.342 41.309 2.033 RESID 28 (L): H 7.671 7.671 8.145 -0.474 RESID 29 (D): N 126.685 126.685 123.089 3.596 RESID 29 (D): HA 4.822 4.822 4.824 -0.002 RESID 29 (D): C 173.732 173.732 176.305 -2.573 RESID 29 (D): CA 52.855 52.855 53.441 -0.586 RESID 29 (D): CB 43.124 43.124 44.998 -1.874 RESID 29 (D): H 8.950 8.950 7.846 1.104 RESID 30 (D): N 120.317 120.317 119.329 0.988 RESID 30 (D): HA 4.247 4.247 4.353 -0.106 RESID 30 (D): C 172.143 172.143 176.164 -4.021 RESID 30 (D): CA 57.352 57.352 56.767 0.585 RESID 30 (D): CB 40.160 40.160 41.140 -0.980 RESID 30 (D): H 8.500 8.500 8.722 -0.222 RESID 31 (Q): N 111.109 111.109 114.213 -3.104 RESID 31 (Q): HA 4.590 4.590 4.499 0.091 RESID 31 (Q): C 174.343 174.343 175.514 -1.171 RESID 31 (Q): CA 54.437 54.437 54.358 0.079 RESID 31 (Q): CB 30.038 30.038 29.622 0.416 RESID 31 (Q): H 8.234 8.234 7.868 0.366 RESID 32 (T): N 123.333 123.333 119.871 3.462 RESID 32 (T): HA 3.856 3.856 4.426 -0.570 RESID 32 (T): CA 62.805 62.805 61.413 1.392 RESID 32 (T): CB 69.907 69.907 69.269 0.638 RESID 32 (T): H 7.663 7.663 7.263 0.400 RESID 33 (P): HA 4.823 4.823 4.945 -0.122 RESID 33 (P): C 172.190 172.190 177.518 -5.328 RESID 33 (P): CA 61.670 61.670 62.516 -0.846 RESID 33 (P): CB 29.880 29.880 32.110 -2.230 RESID 34 (L): N 126.562 126.562 125.570 0.992 RESID 34 (L): HA 3.820 3.820 3.939 -0.119 RESID 34 (L): C 176.590 176.590 178.526 -1.936 RESID 34 (L): CA 57.808 57.808 58.029 -0.221 RESID 34 (L): CB 42.569 42.569 40.943 1.626 RESID 34 (L): H 7.988 7.988 8.271 -0.283 RESID 35 (L): N 117.687 117.687 117.806 -0.119 RESID 35 (L): HA 4.539 4.539 4.104 0.435 RESID 35 (L): C 178.411 178.411 179.460 -1.049 RESID 35 (L): CA 56.531 56.531 57.260 -0.729 RESID 35 (L): CB 41.338 41.338 40.744 0.594 RESID 35 (L): H 8.184 8.184 7.945 0.239 RESID 36 (E): N 121.488 121.488 119.479 2.009 RESID 36 (E): HA 4.118 4.118 4.162 -0.044 RESID 36 (E): C 175.984 175.984 178.284 -2.300 RESID 36 (E): CA 59.264 59.264 58.980 0.284 RESID 36 (E): CB 29.608 29.608 29.386 0.223 RESID 36 (E): H 7.857 7.857 8.111 -0.254 RESID 37 (W): N 115.319 115.319 117.826 -2.507 RESID 37 (W): HA 4.950 4.950 4.665 0.285 RESID 37 (W): C 174.270 174.270 177.077 -2.807 RESID 37 (W): CA 56.075 56.075 58.595 -2.520 RESID 37 (W): CB 29.050 29.050 29.687 -0.637 RESID 37 (W): H 8.180 8.180 7.920 0.260 RESID 38 (G): N 106.793 106.793 107.347 -0.554 RESID 38 (G): C 171.784 171.784 175.558 -3.774 RESID 38 (G): CA 46.275 46.275 46.162 0.113 RESID 38 (G): H 7.704 7.704 7.609 0.095 RESID 39 (I): N 120.597 120.597 113.332 7.265 RESID 39 (I): HA 3.753 3.753 4.262 -0.509 RESID 39 (I): C 174.148 174.148 175.176 -1.028 RESID 39 (I): CA 63.934 63.934 61.762 2.172 RESID 39 (I): CB 38.673 38.673 38.489 0.184 RESID 39 (I): H 7.697 7.697 7.480 0.217 RESID 40 (L): N 115.102 115.102 122.068 -6.966 RESID 40 (L): HA 4.934 4.934 4.450 0.484 RESID 40 (L): C 172.286 172.286 175.597 -3.311 RESID 40 (L): CA 52.249 52.249 54.076 -1.827 RESID 40 (L): CB 43.454 43.454 40.911 2.543 RESID 40 (L): H 7.307 7.307 7.780 -0.473 RESID 41 (N): N 117.306 117.306 121.501 -4.195 RESID 41 (N): HA 4.589 4.589 4.878 -0.289 RESID 41 (N): C 171.807 171.807 175.241 -3.434 RESID 41 (N): CA 52.017 52.017 52.251 -0.234 RESID 41 (N): CB 39.872 39.872 41.827 -1.955 RESID 41 (N): H 8.466 8.466 8.360 0.106 RESID 42 (S): N 113.236 113.236 116.077 -2.841 RESID 42 (S): HA 4.116 4.116 4.190 -0.074 RESID 42 (S): C 171.631 171.631 176.518 -4.887 RESID 42 (S): CA 60.951 60.951 62.064 -1.113 RESID 42 (S): CB 65.868 65.868 63.015 2.853 RESID 42 (S): H 9.138 9.138 8.672 0.466 RESID 43 (M): N 118.797 118.797 119.573 -0.776 RESID 43 (M): HA 4.467 4.467 4.312 0.155 RESID 43 (M): CA 57.429 57.429 57.516 -0.087 RESID 43 (M): CB 32.494 32.494 32.427 0.067 RESID 43 (M): H 8.292 8.292 8.123 0.169 RESID 44 (N): N 117.701 117.701 116.260 1.441 RESID 44 (N): HA 4.686 4.686 4.639 0.047 RESID 44 (N): C 175.889 175.889 177.041 -1.152 RESID 44 (N): CA 53.826 53.826 54.478 -0.652 RESID 44 (N): CB 38.484 38.484 38.745 -0.261 RESID 44 (N): H 8.299 8.299 7.804 0.495 RESID 45 (I): N 122.124 122.124 122.018 0.106 RESID 45 (I): HA 3.783 3.783 3.817 -0.034 RESID 45 (I): C 174.370 174.370 176.959 -2.589 RESID 45 (I): CA 64.892 64.892 64.201 0.691 RESID 45 (I): CB 37.778 37.778 37.909 -0.131 RESID 45 (I): H 8.417 8.417 8.069 0.348 RESID 46 (V): N 120.176 120.176 115.909 4.267 RESID 46 (V): HA 3.714 3.714 3.849 -0.135 RESID 46 (V): C 175.129 175.129 177.478 -2.349 RESID 46 (V): CA 66.227 66.227 65.834 0.393 RESID 46 (V): CB 31.294 31.294 30.848 0.446 RESID 46 (V): H 7.394 7.394 7.955 -0.561 RESID 47 (K): N 118.640 118.640 119.085 -0.445 RESID 47 (K): HA 4.005 4.005 4.228 -0.223 RESID 47 (K): CA 60.033 60.033 59.404 0.629 RESID 47 (K): CB 32.093 32.093 32.032 0.061 RESID 47 (K): H 7.221 7.221 7.462 -0.241 RESID 48 (L): N 119.812 119.812 120.705 -0.893 RESID 48 (L): HA 4.261 4.261 4.205 0.056 RESID 48 (L): C 175.105 175.105 178.666 -3.561 RESID 48 (L): CA 57.717 57.717 57.927 -0.210 RESID 48 (L): CB 41.683 41.683 41.998 -0.315 RESID 48 (L): H 7.812 7.812 7.448 0.364 RESID 49 (M): N 118.031 118.031 117.305 0.726 RESID 49 (M): HA 3.919 3.919 4.210 -0.290 RESID 49 (M): C 176.673 176.673 178.814 -2.141 RESID 49 (M): CA 60.304 60.304 59.489 0.815 RESID 49 (M): CB 33.071 33.071 32.566 0.505 RESID 49 (M): H 8.583 8.583 8.256 0.327 RESID 50 (V): N 122.370 122.370 115.572 6.798 RESID 50 (V): HA 3.497 3.497 3.931 -0.434 RESID 50 (V): C 173.639 173.639 177.098 -3.459 RESID 50 (V): CA 67.182 67.182 64.686 2.496 RESID 50 (V): CB 31.551 31.551 31.412 0.139 RESID 50 (V): H 8.246 8.246 7.948 0.298 RESID 51 (Y): N 121.444 121.444 122.253 -0.809 RESID 51 (Y): HA 4.110 4.110 3.943 0.167 RESID 51 (Y): C 174.688 174.688 177.204 -2.516 RESID 51 (Y): CA 61.795 61.795 62.154 -0.359 RESID 51 (Y): CB 38.036 38.036 38.447 -0.411 RESID 51 (Y): H 7.774 7.774 7.435 0.339 RESID 52 (I): N 118.347 118.347 118.643 -0.296 RESID 52 (I): HA 3.283 3.283 3.726 -0.443 RESID 52 (I): C 175.421 175.421 178.360 -2.939 RESID 52 (I): CA 65.477 65.477 64.304 1.173 RESID 52 (I): CB 38.703 38.703 37.580 1.123 RESID 52 (I): H 8.388 8.388 8.565 -0.177 RESID 53 (R): N 121.323 121.323 119.529 1.794 RESID 53 (R): HA 3.920 3.920 4.042 -0.122 RESID 53 (R): C 176.463 176.463 177.964 -1.501 RESID 53 (R): CA 59.458 59.458 59.518 -0.060 RESID 53 (R): CB 30.296 30.296 29.875 0.420 RESID 53 (R): H 7.831 7.831 7.654 0.177 RESID 54 (D): N 119.945 119.945 118.046 1.899 RESID 54 (D): HA 4.319 4.319 4.527 -0.208 RESID 54 (D): C 175.314 175.314 177.841 -2.527 RESID 54 (D): CA 57.126 57.126 56.177 0.949 RESID 54 (D): CB 40.074 40.074 41.217 -1.143 RESID 54 (D): H 8.760 8.760 7.581 1.179 RESID 55 (E): N 117.530 117.530 119.655 -2.125 RESID 55 (E): HA 4.239 4.239 3.908 0.331 RESID 55 (E): C 175.224 175.224 178.218 -2.994 RESID 55 (E): CA 56.852 56.852 58.249 -1.397 RESID 55 (E): CB 29.329 29.329 29.307 0.022 RESID 55 (E): H 8.701 8.701 8.145 0.556 RESID 56 (M): N 113.874 113.874 116.549 -2.675 RESID 56 (M): HA 4.566 4.566 4.319 0.247 RESID 56 (M): C 173.968 173.968 177.207 -3.239 RESID 56 (M): CA 55.539 55.539 55.933 -0.394 RESID 56 (M): CB 34.094 34.094 33.204 0.890 RESID 56 (M): H 7.464 7.464 7.525 -0.061 RESID 57 (G): N 107.900 107.900 107.681 0.219 RESID 57 (G): C 171.496 171.496 173.794 -2.298 RESID 57 (G): CA 46.561 46.561 45.211 1.350 RESID 57 (G): H 7.291 7.291 7.937 -0.646 RESID 58 (V): N 117.126 117.126 119.001 -1.875 RESID 58 (V): HA 4.283 4.283 4.225 0.058 RESID 58 (V): C 171.116 171.116 174.568 -3.452 RESID 58 (V): CA 60.487 60.487 60.563 -0.076 RESID 58 (V): CB 34.837 34.837 34.187 0.650 RESID 58 (V): H 6.970 6.970 7.669 -0.699 RESID 59 (S): N 122.188 122.188 121.762 0.426 RESID 59 (S): HA 4.432 4.432 4.639 -0.207 RESID 59 (S): C 170.766 170.766 173.868 -3.102 RESID 59 (S): CA 56.563 56.563 57.492 -0.929 RESID 59 (S): CB 63.106 63.106 64.245 -1.139 RESID 59 (S): H 8.609 8.609 8.056 0.553 RESID 60 (I): N 128.230 128.230 126.121 2.109 RESID 60 (I): HA 4.033 4.033 4.362 -0.329 RESID 60 (I): CA 58.127 58.127 58.647 -0.520 RESID 60 (I): CB 38.217 38.217 37.834 0.383 RESID 60 (I): H 8.257 8.257 8.363 -0.106 RESID 61 (P): HA 4.501 4.501 4.603 -0.102 RESID 61 (P): CA 62.352 62.352 62.202 0.150 RESID 61 (P): CB 32.469 32.469 32.478 -0.009 RESID 62 (S): HA 4.058 4.058 4.262 -0.204 RESID 62 (S): C 173.269 173.269 176.417 -3.148 RESID 62 (S): CA 61.511 61.511 61.409 0.102 RESID 62 (S): CB 62.646 62.646 62.584 0.062 RESID 63 (T): N 110.178 110.178 115.058 -4.880 RESID 63 (T): HA 4.066 4.066 4.404 -0.338 RESID 63 (T): C 172.917 172.917 174.918 -2.001 RESID 63 (T): CA 63.007 63.007 63.223 -0.216 RESID 63 (T): CB 69.323 69.323 68.563 0.760 RESID 63 (T): H 7.307 7.307 8.329 -1.022 RESID 64 (H): N 121.862 121.862 118.687 3.175 RESID 64 (H): HA 4.495 4.495 4.979 -0.484 RESID 64 (H): C 171.495 171.495 174.371 -2.876 RESID 64 (H): CA 56.203 56.203 54.303 1.900 RESID 64 (H): CB 29.814 29.814 31.131 -1.317 RESID 64 (H): H 8.132 8.132 7.780 0.352 RESID 65 (I): N 118.536 118.536 123.066 -4.530 RESID 65 (I): HA 4.165 4.165 4.127 0.038 RESID 65 (I): C 172.049 172.049 175.661 -3.612 RESID 65 (I): CA 60.576 60.576 60.429 0.146 RESID 65 (I): CB 35.561 35.561 35.347 0.214 RESID 65 (I): H 7.223 7.223 7.497 -0.274 RESID 66 (T): N 114.529 114.529 121.204 -6.675 RESID 66 (T): HA 4.635 4.635 4.494 0.141 RESID 66 (T): C 172.176 172.176 175.333 -3.157 RESID 66 (T): CA 59.827 59.827 61.059 -1.232 RESID 66 (T): CB 70.679 70.679 72.155 -1.476 RESID 66 (T): H 7.943 7.943 7.969 -0.026 RESID 67 (G): N 109.454 109.454 111.973 -2.519 RESID 67 (G): C 172.080 172.080 174.478 -2.398 RESID 67 (G): CA 47.245 47.245 46.286 0.959 RESID 67 (G): H 8.736 8.736 8.743 -0.007 RESID 68 (K): N 118.551 118.551 118.741 -0.190 RESID 68 (K): HA 3.851 3.851 3.974 -0.123 RESID 68 (K): C 174.455 174.455 178.112 -3.657 RESID 68 (K): CA 58.697 58.697 58.400 0.297 RESID 68 (K): CB 32.350 32.350 31.987 0.363 RESID 68 (K): H 7.968 7.968 7.555 0.413 RESID 69 (Y): N 115.203 115.203 115.805 -0.602 RESID 69 (Y): HA 4.213 4.213 4.429 -0.216 RESID 69 (Y): C 171.772 171.772 176.700 -4.928 RESID 69 (Y): CA 59.212 59.212 57.604 1.608 RESID 69 (Y): CB 38.555 38.555 39.095 -0.540 RESID 69 (Y): H 6.826 6.826 7.524 -0.698 RESID 70 (F): N 112.140 112.140 114.962 -2.822 RESID 70 (F): HA 4.629 4.629 4.578 0.051 RESID 70 (F): C 171.998 171.998 176.420 -4.422 RESID 70 (F): CA 57.245 57.245 58.714 -1.469 RESID 70 (F): CB 40.329 40.329 38.932 1.397 RESID 70 (F): H 7.327 7.327 7.790 -0.463 RESID 71 (K): N 113.603 113.603 120.593 -6.990 RESID 71 (K): HA 3.875 3.875 4.070 -0.195 RESID 71 (K): C 172.963 172.963 176.014 -3.051 RESID 71 (K): CA 59.667 59.667 59.147 0.520 RESID 71 (K): CB 33.074 33.074 32.944 0.130 RESID 71 (K): H 6.925 6.925 7.967 -1.042 RESID 72 (D): N 110.434 110.434 111.854 -1.420 RESID 72 (D): HA 4.441 4.441 4.978 -0.537 RESID 72 (D): C 172.750 172.750 176.508 -3.758 RESID 72 (D): CA 52.378 52.378 52.303 0.075 RESID 72 (D): CB 42.426 42.426 43.723 -1.297 RESID 72 (D): H 7.363 7.363 7.558 -0.195 RESID 73 (L): N 120.273 120.273 118.730 1.543 RESID 73 (L): HA 3.920 3.920 3.981 -0.061 RESID 73 (L): C 176.648 176.648 178.380 -1.732 RESID 73 (L): CA 58.120 58.120 57.791 0.329 RESID 73 (L): CB 42.574 42.574 41.861 0.713 RESID 73 (L): H 9.983 9.983 8.224 1.759 RESID 74 (N): N 119.506 119.506 118.332 1.174 RESID 74 (N): HA 4.405 4.405 4.454 -0.048 RESID 74 (N): C 174.659 174.659 177.316 -2.657 RESID 74 (N): CA 56.287 56.287 56.482 -0.195 RESID 74 (N): CB 37.579 37.579 38.316 -0.737 RESID 74 (N): H 7.893 7.893 7.928 -0.035 RESID 75 (A): N 125.068 125.068 123.533 1.535 RESID 75 (A): HA 4.097 4.097 4.184 -0.087 RESID 75 (A): C 177.809 177.809 179.874 -2.065 RESID 75 (A): CA 55.365 55.365 54.735 0.630 RESID 75 (A): CB 18.572 18.572 18.359 0.213 RESID 75 (A): H 8.951 8.951 7.618 1.333 RESID 76 (I): N 119.561 119.561 119.488 0.073 RESID 76 (I): HA 3.615 3.615 3.694 -0.079 RESID 76 (I): C 175.344 175.344 178.096 -2.752 RESID 76 (I): CA 65.272 65.272 63.676 1.596 RESID 76 (I): CB 39.056 39.056 36.844 2.212 RESID 76 (I): H 8.386 8.386 8.121 0.265 RESID 77 (S): N 114.090 114.090 115.135 -1.045 RESID 77 (S): HA 3.878 3.878 4.117 -0.239 RESID 77 (S): C 173.592 173.592 176.921 -3.329 RESID 77 (S): CA 62.733 62.733 61.917 0.816 RESID 77 (S): CB 62.864 62.864 63.127 -0.263 RESID 77 (S): H 8.250 8.250 8.354 -0.104 RESID 78 (R): N 121.670 121.670 120.579 1.091 RESID 78 (R): HA 4.129 4.129 4.434 -0.305 RESID 78 (R): C 176.111 176.111 178.500 -2.389 RESID 78 (R): CA 59.328 59.328 58.716 0.612 RESID 78 (R): CB 29.814 29.814 29.326 0.488 RESID 78 (R): H 8.086 8.086 7.804 0.282 RESID 79 (T): N 118.928 118.928 114.985 3.943 RESID 79 (T): HA 4.525 4.525 4.022 0.503 RESID 79 (T): C 173.364 173.364 176.361 -2.997 RESID 79 (T): CA 68.289 68.289 65.263 3.026 RESID 79 (T): CB 67.268 67.268 68.280 -1.012 RESID 79 (T): H 8.351 8.351 7.401 0.950 RESID 80 (V): N 120.643 120.643 121.168 -0.525 RESID 80 (V): HA 3.339 3.339 3.577 -0.238 RESID 80 (V): C 174.438 174.438 177.968 -3.530 RESID 80 (V): CA 67.603 67.603 66.022 1.581 RESID 80 (V): CB 31.532 31.532 30.847 0.685 RESID 80 (V): H 8.242 8.242 7.957 0.285 RESID 81 (E): N 118.067 118.067 119.432 -1.365 RESID 81 (E): HA 3.943 3.943 3.902 0.041 RESID 81 (E): C 176.961 176.961 178.951 -1.990 RESID 81 (E): CA 59.974 59.974 59.541 0.432 RESID 81 (E): CB 29.817 29.817 29.151 0.665 RESID 81 (E): H 8.296 8.296 8.097 0.199 RESID 82 (Q): N 119.947 119.947 119.752 0.195 RESID 82 (Q): HA 4.110 4.110 4.092 0.018 RESID 82 (Q): C 176.023 176.023 178.199 -2.176 RESID 82 (Q): CA 58.991 58.991 58.293 0.698 RESID 82 (Q): CB 28.136 28.136 28.292 -0.156 RESID 82 (Q): H 8.444 8.444 7.440 1.004 RESID 83 (L): N 119.916 119.916 119.284 0.632 RESID 83 (L): HA 4.075 4.075 3.959 0.116 RESID 83 (L): C 177.753 177.753 178.917 -1.164 RESID 83 (L): CA 57.453 57.453 57.100 0.353 RESID 83 (L): CB 41.673 41.673 41.496 0.177 RESID 83 (L): H 8.149 8.149 8.284 -0.135 RESID 84 (K): N 121.059 121.059 120.035 1.024 RESID 84 (K): HA 3.951 3.951 3.983 -0.032 RESID 84 (K): C 176.055 176.055 178.441 -2.386 RESID 84 (K): CA 59.328 59.328 59.459 -0.131 RESID 84 (K): CB 32.291 32.291 32.208 0.083 RESID 84 (K): H 8.373 8.373 8.116 0.257 RESID 85 (A): N 122.134 122.134 121.611 0.523 RESID 85 (A): HA 4.188 4.188 4.178 0.010 RESID 85 (A): C 177.240 177.240 179.932 -2.692 RESID 85 (A): CA 54.423 54.423 54.851 -0.428 RESID 85 (A): CB 18.193 18.193 18.173 0.020 RESID 85 (A): H 7.854 7.854 7.467 0.387 RESID 86 (E): N 117.813 117.813 118.318 -0.505 RESID 86 (E): HA 4.115 4.115 4.108 0.007 RESID 86 (E): C 175.547 175.547 178.969 -3.422 RESID 86 (E): CA 58.199 58.199 58.650 -0.451 RESID 86 (E): CB 29.841 29.841 29.215 0.626 RESID 86 (E): H 8.059 8.059 7.958 0.101 RESID 87 (S): N 114.771 114.771 115.441 -0.670 RESID 87 (S): HA 4.362 4.362 4.456 -0.094 RESID 87 (S): C 172.405 172.405 176.503 -4.098 RESID 87 (S): CA 59.806 59.806 60.877 -1.071 RESID 87 (S): CB 63.528 63.528 62.974 0.554 RESID 87 (S): H 7.908 7.908 8.113 -0.205 RESID 88 (A): N 124.277 124.277 124.336 -0.059 RESID 88 (A): HA 4.284 4.284 4.174 0.110 RESID 88 (A): C 175.489 175.489 178.680 -3.191 RESID 88 (A): CA 53.087 53.087 54.443 -1.356 RESID 88 (A): CB 18.792 18.792 18.207 0.585 RESID 88 (A): H 7.812 7.812 7.560 0.252 RESID 89 (L): N 119.411 119.411 118.270 1.141 RESID 89 (L): HA 4.219 4.219 4.106 0.113 RESID 89 (L): C 175.025 175.025 177.742 -2.717 RESID 89 (L): CA 55.608 55.608 56.211 -0.603 RESID 89 (L): CB 42.213 42.213 42.236 -0.023 RESID 89 (L): H 7.769 7.769 7.886 -0.117 N HA C CA CB H RESID 3 (G): 0.524 ----- -3.182 -0.608 ----- 0.110 RESID 4 (E): 0.282 0.236 -3.559 -0.792 0.614 0.142 RESID 5 (E): 1.057 -0.001 -3.076 -0.530 0.324 0.186 RESID 6 (V): 1.007 -0.037 -3.785 -0.336 0.539 0.220 RESID 7 (K): -0.109 -0.188 -3.763 0.797 0.050 0.671 RESID 8 (E): -1.866 0.169 -2.513 -0.546 -0.043 -0.211 RESID 9 (K): -0.334 -0.016 -1.896 0.256 -0.001 -0.036 RESID 10 (I): 0.736 0.022 -3.564 0.101 -0.369 0.639 RESID 11 (R): 1.892 -0.389 -3.398 1.949 1.533 1.093 RESID 12 (R): -3.740 -0.159 -3.802 -0.410 -0.429 0.358 RESID 13 (Y): -1.266 -0.075 -2.105 1.056 0.639 0.142 RESID 14 (I): -1.846 -0.175 -1.943 0.469 0.239 0.801 RESID 15 (M): -2.060 -0.094 -3.503 -0.111 0.559 0.783 RESID 16 (E): -1.971 -0.058 -3.868 -0.018 0.671 0.803 RESID 17 (D): -1.784 0.196 -4.150 -0.581 1.926 0.422 RESID 18 (L): -4.256 0.440 -3.136 -1.315 -1.093 -0.095 RESID 19 (I): 5.208 -0.095 -2.370 1.414 -0.915 -0.103 RESID 20 (G): 2.044 ----- ----- -0.654 ----- 0.383 RESID 21 (P): ----- -0.160 -2.495 0.186 0.253 ----- RESID 22 (S): 0.870 -0.027 -1.892 0.857 1.188 -0.149 RESID 23 (A): 0.603 -0.356 -1.389 1.950 0.103 0.814 RESID 24 (K): -1.473 0.090 -3.814 0.790 0.433 0.071 RESID 25 (E): 1.269 0.018 -2.542 -0.635 0.189 -0.196 RESID 26 (D): 1.229 -0.181 -2.071 -0.048 -0.067 0.213 RESID 27 (E): -0.811 -0.262 -3.389 -1.198 -0.434 -0.134 RESID 28 (L): 1.932 0.546 -3.377 -0.575 2.033 -0.474 RESID 29 (D): 3.596 -0.002 -2.573 -0.586 -1.874 1.104 RESID 30 (D): 0.988 -0.106 -4.021 0.585 -0.980 -0.222 RESID 31 (Q): -3.104 0.091 -1.171 0.079 0.416 0.366 RESID 32 (T): 3.462 -0.570 ----- 1.392 0.638 0.400 RESID 33 (P): ----- -0.122 -5.328 -0.846 -2.230 ----- RESID 34 (L): 0.992 -0.119 -1.936 -0.221 1.626 -0.283 RESID 35 (L): -0.119 0.435 -1.049 -0.729 0.594 0.239 RESID 36 (E): 2.009 -0.044 -2.300 0.284 0.223 -0.254 RESID 37 (W): -2.507 0.285 -2.807 -2.520 -0.637 0.260 RESID 38 (G): -0.554 ----- -3.774 0.113 ----- 0.095 RESID 39 (I): 7.265 -0.509 -1.028 2.172 0.184 0.217 RESID 40 (L): -6.966 0.484 -3.311 -1.827 2.543 -0.473 RESID 41 (N): -4.195 -0.289 -3.434 -0.234 -1.955 0.106 RESID 42 (S): -2.841 -0.074 -4.887 -1.113 2.853 0.466 RESID 43 (M): -0.776 0.155 ----- -0.087 0.067 0.169 RESID 44 (N): 1.441 0.047 -1.152 -0.652 -0.261 0.495 RESID 45 (I): 0.106 -0.034 -2.589 0.691 -0.131 0.348 RESID 46 (V): 4.267 -0.135 -2.349 0.393 0.446 -0.561 RESID 47 (K): -0.445 -0.223 ----- 0.629 0.061 -0.241 RESID 48 (L): -0.893 0.056 -3.561 -0.210 -0.315 0.364 RESID 49 (M): 0.726 -0.290 -2.141 0.815 0.505 0.327 RESID 50 (V): 6.798 -0.434 -3.459 2.496 0.139 0.298 RESID 51 (Y): -0.809 0.167 -2.516 -0.359 -0.411 0.339 RESID 52 (I): -0.296 -0.443 -2.939 1.173 1.123 -0.177 RESID 53 (R): 1.794 -0.122 -1.501 -0.060 0.420 0.177 RESID 54 (D): 1.899 -0.208 -2.527 0.949 -1.143 1.179 RESID 55 (E): -2.125 0.331 -2.994 -1.397 0.022 0.556 RESID 56 (M): -2.675 0.247 -3.239 -0.394 0.890 -0.061 RESID 57 (G): 0.219 ----- -2.298 1.350 ----- -0.646 RESID 58 (V): -1.875 0.058 -3.452 -0.076 0.650 -0.699 RESID 59 (S): 0.426 -0.207 -3.102 -0.929 -1.139 0.553 RESID 60 (I): 2.109 -0.329 ----- -0.520 0.383 -0.106 RESID 61 (P): ----- -0.102 ----- 0.150 -0.009 ----- RESID 62 (S): ----- -0.204 -3.148 0.102 0.062 ----- RESID 63 (T): -4.880 -0.338 -2.001 -0.216 0.760 -1.022 RESID 64 (H): 3.175 -0.484 -2.876 1.900 -1.317 0.352 RESID 65 (I): -4.530 0.038 -3.612 0.146 0.214 -0.274 RESID 66 (T): -6.675 0.141 -3.157 -1.232 -1.476 -0.026 RESID 67 (G): -2.519 ----- -2.398 0.959 ----- -0.007 RESID 68 (K): -0.190 -0.123 -3.657 0.297 0.363 0.413 RESID 69 (Y): -0.602 -0.216 -4.928 1.608 -0.540 -0.698 RESID 70 (F): -2.822 0.051 -4.422 -1.469 1.397 -0.463 RESID 71 (K): -6.990 -0.195 -3.051 0.520 0.130 -1.042 RESID 72 (D): -1.420 -0.537 -3.758 0.075 -1.297 -0.195 RESID 73 (L): 1.543 -0.061 -1.732 0.329 0.713 1.759 RESID 74 (N): 1.174 -0.048 -2.657 -0.195 -0.737 -0.035 RESID 75 (A): 1.535 -0.087 -2.065 0.630 0.213 1.333 RESID 76 (I): 0.073 -0.079 -2.752 1.596 2.212 0.265 RESID 77 (S): -1.045 -0.239 -3.329 0.816 -0.263 -0.104 RESID 78 (R): 1.091 -0.305 -2.389 0.612 0.488 0.282 RESID 79 (T): 3.943 0.503 -2.997 3.026 -1.012 0.950 RESID 80 (V): -0.525 -0.238 -3.530 1.581 0.685 0.285 RESID 81 (E): -1.365 0.041 -1.990 0.432 0.665 0.199 RESID 82 (Q): 0.195 0.018 -2.176 0.698 -0.156 1.004 RESID 83 (L): 0.632 0.116 -1.164 0.353 0.177 -0.135 RESID 84 (K): 1.024 -0.032 -2.386 -0.131 0.083 0.257 RESID 85 (A): 0.523 0.010 -2.692 -0.428 0.020 0.387 RESID 86 (E): -0.505 0.007 -3.422 -0.451 0.626 0.101 RESID 87 (S): -0.670 -0.094 -4.098 -1.071 0.554 -0.205 RESID 88 (A): -0.059 0.110 -3.191 -1.356 0.585 0.252 RESID 89 (L): 1.141 0.113 -2.717 -0.603 -0.023 -0.117 DATA CS_STAT_INFO N RMS: 2.610 ppm Count: 83 Average Difference: 0.165 +/- 2.620 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 93 Average Difference: 0.036 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 3.035 ppm Count: 82 Average Difference: 2.900 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 88 Average Difference: -0.122 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 83 Average Difference: -0.147 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 83 Average Difference: -0.172 +/- 0.498 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.704 4.704 4.697 0.007 RESID 2 (D): C 173.822 173.822 177.002 -3.180 RESID 2 (D): CA 54.130 54.130 54.019 0.111 RESID 2 (D): CB 41.601 41.601 40.023 1.578 RESID 3 (G): N 109.376 109.376 110.185 -0.809 RESID 3 (G): C 172.786 172.786 174.901 -2.115 RESID 3 (G): CA 46.704 46.704 46.515 0.189 RESID 3 (G): H 8.712 8.712 8.141 0.571 RESID 4 (E): N 120.623 120.623 120.512 0.111 RESID 4 (E): HA 4.207 4.207 3.982 0.225 RESID 4 (E): C 175.198 175.198 177.802 -2.604 RESID 4 (E): CA 58.159 58.159 58.283 -0.124 RESID 4 (E): CB 29.793 29.793 28.442 1.351 RESID 4 (E): H 8.280 8.280 8.545 -0.265 RESID 5 (E): N 121.684 121.684 119.653 2.031 RESID 5 (E): HA 4.173 4.173 4.055 0.118 RESID 5 (E): C 175.720 175.720 178.767 -3.047 RESID 5 (E): CA 58.648 58.648 59.050 -0.402 RESID 5 (E): CB 29.819 29.819 29.162 0.657 RESID 5 (E): H 8.254 8.254 7.778 0.476 RESID 6 (V): N 120.195 120.195 120.979 -0.784 RESID 6 (V): HA 3.594 3.594 3.682 -0.088 RESID 6 (V): C 174.638 174.638 177.963 -3.325 RESID 6 (V): CA 66.621 66.621 66.177 0.444 RESID 6 (V): CB 32.041 32.041 31.500 0.541 RESID 6 (V): H 8.137 8.137 7.481 0.656 RESID 7 (K): N 118.688 118.688 119.944 -1.256 RESID 7 (K): HA 3.776 3.776 3.921 -0.145 RESID 7 (K): C 175.192 175.192 178.916 -3.724 RESID 7 (K): CA 60.903 60.903 60.388 0.515 RESID 7 (K): CB 32.251 32.251 32.435 -0.184 RESID 7 (K): H 8.099 8.099 7.493 0.606 RESID 8 (E): N 117.138 117.138 118.149 -1.011 RESID 8 (E): HA 4.188 4.188 4.145 0.043 RESID 8 (E): C 176.405 176.405 178.952 -2.547 RESID 8 (E): CA 58.635 58.635 59.121 -0.486 RESID 8 (E): CB 29.149 29.149 29.004 0.145 RESID 8 (E): H 7.875 7.875 8.370 -0.495 RESID 9 (K): N 119.639 119.639 120.825 -1.186 RESID 9 (K): HA 4.072 4.072 4.181 -0.110 RESID 9 (K): C 177.376 177.376 179.021 -1.645 RESID 9 (K): CA 59.994 59.994 59.688 0.306 RESID 9 (K): CB 32.471 32.471 32.672 -0.201 RESID 9 (K): H 8.102 8.102 7.519 0.583 RESID 10 (I): N 119.456 119.456 119.133 0.323 RESID 10 (I): HA 3.713 3.713 3.758 -0.045 RESID 10 (I): C 174.153 174.153 177.709 -3.556 RESID 10 (I): CA 65.549 65.549 65.664 -0.115 RESID 10 (I): CB 37.522 37.522 37.906 -0.384 RESID 10 (I): H 8.210 8.210 8.027 0.183 RESID 11 (R): N 121.172 121.172 119.102 2.070 RESID 11 (R): HA 3.608 3.608 4.012 -0.404 RESID 11 (R): C 174.925 174.925 178.307 -3.382 RESID 11 (R): CA 60.617 60.617 58.882 1.735 RESID 11 (R): CB 30.480 30.480 29.157 1.323 RESID 11 (R): H 8.851 8.851 8.221 0.630 RESID 12 (R): N 116.578 116.578 120.006 -3.428 RESID 12 (R): HA 3.935 3.935 4.197 -0.262 RESID 12 (R): C 174.817 174.817 178.403 -3.586 RESID 12 (R): CA 59.162 59.162 58.152 1.010 RESID 12 (R): CB 29.476 29.476 29.636 -0.160 RESID 12 (R): H 8.126 8.126 7.661 0.465 RESID 13 (Y): N 119.994 119.994 121.279 -1.285 RESID 13 (Y): HA 4.047 4.047 4.127 -0.080 RESID 13 (Y): C 175.273 175.273 177.527 -2.254 RESID 13 (Y): CA 61.856 61.856 60.914 0.942 RESID 13 (Y): CB 38.459 38.459 37.828 0.631 RESID 13 (Y): H 7.758 7.758 7.667 0.091 RESID 14 (I): N 117.754 117.754 120.149 -2.395 RESID 14 (I): HA 3.239 3.239 3.356 -0.117 RESID 14 (I): C 175.425 175.425 177.542 -2.117 RESID 14 (I): CA 65.826 65.826 65.784 0.042 RESID 14 (I): CB 37.782 37.782 37.631 0.151 RESID 14 (I): H 8.464 8.464 8.143 0.321 RESID 15 (M): N 116.173 116.173 117.794 -1.621 RESID 15 (M): HA 3.939 3.939 3.999 -0.060 RESID 15 (M): C 174.676 174.676 178.429 -3.753 RESID 15 (M): CA 59.276 59.276 59.522 -0.245 RESID 15 (M): CB 32.885 32.885 32.205 0.680 RESID 15 (M): H 8.265 8.265 7.525 0.740 RESID 16 (E): N 116.398 116.398 118.932 -2.534 RESID 16 (E): HA 3.980 3.980 4.078 -0.098 RESID 16 (E): C 175.158 175.158 179.002 -3.844 RESID 16 (E): CA 58.767 58.767 59.013 -0.246 RESID 16 (E): CB 30.078 30.078 29.407 0.671 RESID 16 (E): H 8.619 8.619 7.563 1.056 RESID 17 (D): N 116.973 116.973 119.068 -2.095 RESID 17 (D): HA 4.591 4.591 4.383 0.208 RESID 17 (D): C 174.240 174.240 178.230 -3.990 RESID 17 (D): CA 55.438 55.438 56.094 -0.656 RESID 17 (D): CB 42.657 42.657 40.621 2.036 RESID 17 (D): H 8.119 8.119 7.862 0.257 RESID 18 (L): N 115.667 115.667 119.583 -3.916 RESID 18 (L): HA 4.488 4.488 4.072 0.416 RESID 18 (L): C 175.062 175.062 178.263 -3.201 RESID 18 (L): CA 56.075 56.075 57.273 -1.198 RESID 18 (L): CB 41.096 41.096 42.192 -1.096 RESID 18 (L): H 7.162 7.162 7.182 -0.020 RESID 19 (I): N 120.763 120.763 115.534 5.229 RESID 19 (I): HA 3.979 3.979 3.984 -0.005 RESID 19 (I): C 174.557 174.557 177.030 -2.473 RESID 19 (I): CA 63.809 63.809 62.714 1.095 RESID 19 (I): CB 38.044 38.044 38.850 -0.806 RESID 19 (I): H 8.017 8.017 8.148 -0.131 RESID 20 (G): N 108.619 108.619 106.810 1.809 RESID 20 (G): CA 44.560 44.560 45.139 -0.578 RESID 20 (G): H 8.126 8.126 7.830 0.296 RESID 21 (P): HA 4.385 4.385 4.490 -0.105 RESID 21 (P): C 174.855 174.855 177.509 -2.654 RESID 21 (P): CA 64.406 64.406 63.627 0.779 RESID 21 (P): CB 32.027 32.027 31.892 0.135 RESID 22 (S): N 114.165 114.165 116.867 -2.702 RESID 22 (S): HA 4.394 4.394 4.452 -0.058 RESID 22 (S): C 171.708 171.708 173.762 -2.054 RESID 22 (S): CA 58.871 58.871 57.938 0.933 RESID 22 (S): CB 63.473 63.473 61.730 1.743 RESID 22 (S): H 8.279 8.279 8.244 0.035 RESID 23 (A): N 125.151 125.151 125.866 -0.715 RESID 23 (A): HA 4.250 4.250 4.646 -0.396 RESID 23 (A): C 174.903 174.903 175.822 -0.919 RESID 23 (A): CA 52.851 52.851 51.833 1.018 RESID 23 (A): CB 19.376 19.376 20.107 -0.731 RESID 23 (A): H 8.040 8.040 7.674 0.366 RESID 24 (K): N 120.823 120.823 122.248 -1.425 RESID 24 (K): HA 4.346 4.346 4.295 0.051 RESID 24 (K): C 174.522 174.522 178.083 -3.561 RESID 24 (K): CA 55.938 55.938 55.466 0.472 RESID 24 (K): CB 33.187 33.187 33.507 -0.320 RESID 24 (K): H 8.306 8.306 8.014 0.292 RESID 25 (E): N 121.186 121.186 121.283 -0.097 RESID 25 (E): HA 4.114 4.114 4.043 0.071 RESID 25 (E): C 173.808 173.808 176.295 -2.487 RESID 25 (E): CA 58.023 58.023 59.395 -1.373 RESID 25 (E): CB 29.769 29.769 29.501 0.268 RESID 25 (E): H 8.569 8.569 8.895 -0.326 RESID 26 (D): N 117.111 117.111 115.176 1.935 RESID 26 (D): HA 4.569 4.569 4.812 -0.243 RESID 26 (D): C 173.265 173.265 175.896 -2.631 RESID 26 (D): CA 54.061 54.061 53.656 0.405 RESID 26 (D): CB 40.742 40.742 40.938 -0.196 RESID 26 (D): H 8.139 8.139 8.158 -0.019 RESID 27 (E): N 118.932 118.932 119.850 -0.918 RESID 27 (E): HA 4.239 4.239 4.440 -0.201 RESID 27 (E): C 172.838 172.838 175.681 -2.843 RESID 27 (E): CA 56.645 56.645 58.022 -1.377 RESID 27 (E): CB 30.703 30.703 31.010 -0.307 RESID 27 (E): H 7.859 7.859 8.243 -0.384 RESID 28 (L): N 121.726 121.726 120.460 1.266 RESID 28 (L): HA 4.570 4.570 4.358 0.212 RESID 28 (L): C 172.438 172.438 174.916 -2.478 RESID 28 (L): CA 54.503 54.503 54.188 0.315 RESID 28 (L): CB 43.342 43.342 40.642 2.700 RESID 28 (L): H 7.671 7.671 7.838 -0.167 RESID 29 (D): N 126.685 126.685 123.653 3.032 RESID 29 (D): HA 4.822 4.822 4.847 -0.025 RESID 29 (D): C 173.732 173.732 176.651 -2.919 RESID 29 (D): CA 52.855 52.855 52.722 0.133 RESID 29 (D): CB 43.124 43.124 44.257 -1.133 RESID 29 (D): H 8.950 8.950 8.265 0.685 RESID 30 (D): N 120.317 120.317 119.794 0.523 RESID 30 (D): HA 4.247 4.247 4.356 -0.109 RESID 30 (D): C 172.143 172.143 176.782 -4.639 RESID 30 (D): CA 57.352 57.352 57.311 0.041 RESID 30 (D): CB 40.160 40.160 40.777 -0.617 RESID 30 (D): H 8.500 8.500 8.693 -0.193 RESID 31 (Q): N 111.109 111.109 116.659 -5.550 RESID 31 (Q): HA 4.590 4.590 4.449 0.141 RESID 31 (Q): C 174.343 174.343 175.483 -1.140 RESID 31 (Q): CA 54.437 54.437 54.970 -0.533 RESID 31 (Q): CB 30.038 30.038 29.297 0.741 RESID 31 (Q): H 8.234 8.234 8.261 -0.027 RESID 32 (T): N 123.333 123.333 119.587 3.746 RESID 32 (T): HA 3.856 3.856 4.361 -0.505 RESID 32 (T): CA 62.805 62.805 61.194 1.611 RESID 32 (T): CB 69.907 69.907 68.973 0.934 RESID 32 (T): H 7.663 7.663 7.272 0.391 RESID 33 (P): HA 4.823 4.823 4.924 -0.101 RESID 33 (P): C 172.190 172.190 177.169 -4.979 RESID 33 (P): CA 61.670 61.670 62.823 -1.153 RESID 33 (P): CB 29.880 29.880 31.368 -1.488 RESID 34 (L): N 126.562 126.562 124.507 2.055 RESID 34 (L): HA 3.820 3.820 3.712 0.108 RESID 34 (L): C 176.590 176.590 178.701 -2.111 RESID 34 (L): CA 57.808 57.808 58.183 -0.375 RESID 34 (L): CB 42.569 42.569 41.380 1.189 RESID 34 (L): H 7.988 7.988 8.154 -0.166 RESID 35 (L): N 117.687 117.687 118.482 -0.795 RESID 35 (L): HA 4.539 4.539 4.070 0.469 RESID 35 (L): C 178.411 178.411 178.587 -0.176 RESID 35 (L): CA 56.531 56.531 57.851 -1.320 RESID 35 (L): CB 41.338 41.338 41.781 -0.443 RESID 35 (L): H 8.184 8.184 7.747 0.437 RESID 36 (E): N 121.488 121.488 119.158 2.330 RESID 36 (E): HA 4.118 4.118 4.103 0.015 RESID 36 (E): C 175.984 175.984 178.860 -2.876 RESID 36 (E): CA 59.264 59.264 58.955 0.309 RESID 36 (E): CB 29.608 29.608 29.434 0.174 RESID 36 (E): H 7.857 7.857 8.335 -0.478 RESID 37 (W): N 115.319 115.319 118.816 -3.497 RESID 37 (W): HA 4.950 4.950 4.496 0.454 RESID 37 (W): C 174.270 174.270 177.261 -2.991 RESID 37 (W): CA 56.075 56.075 58.032 -1.957 RESID 37 (W): CB 29.050 29.050 29.611 -0.561 RESID 37 (W): H 8.180 8.180 7.925 0.255 RESID 38 (G): N 106.793 106.793 107.616 -0.823 RESID 38 (G): C 171.784 171.784 175.399 -3.615 RESID 38 (G): CA 46.275 46.275 45.681 0.594 RESID 38 (G): H 7.704 7.704 7.562 0.142 RESID 39 (I): N 120.597 120.597 113.449 7.148 RESID 39 (I): HA 3.753 3.753 4.259 -0.506 RESID 39 (I): C 174.148 174.148 175.111 -0.963 RESID 39 (I): CA 63.934 63.934 61.597 2.337 RESID 39 (I): CB 38.673 38.673 38.567 0.106 RESID 39 (I): H 7.697 7.697 7.411 0.286 RESID 40 (L): N 115.102 115.102 122.021 -6.919 RESID 40 (L): HA 4.934 4.934 4.524 0.410 RESID 40 (L): C 172.286 172.286 175.317 -3.031 RESID 40 (L): CA 52.249 52.249 53.902 -1.653 RESID 40 (L): CB 43.454 43.454 41.548 1.906 RESID 40 (L): H 7.307 7.307 7.749 -0.442 RESID 41 (N): N 117.306 117.306 121.640 -4.334 RESID 41 (N): HA 4.589 4.589 4.832 -0.243 RESID 41 (N): C 171.807 171.807 175.356 -3.549 RESID 41 (N): CA 52.017 52.017 52.429 -0.412 RESID 41 (N): CB 39.872 39.872 41.933 -2.061 RESID 41 (N): H 8.466 8.466 7.782 0.684 RESID 42 (S): N 113.236 113.236 115.870 -2.634 RESID 42 (S): HA 4.116 4.116 4.252 -0.136 RESID 42 (S): C 171.631 171.631 176.362 -4.731 RESID 42 (S): CA 60.951 60.951 61.392 -0.441 RESID 42 (S): CB 65.868 65.868 63.180 2.688 RESID 42 (S): H 9.138 9.138 8.767 0.371 RESID 43 (M): N 118.797 118.797 119.842 -1.045 RESID 43 (M): HA 4.467 4.467 4.530 -0.063 RESID 43 (M): CA 57.429 57.429 56.815 0.615 RESID 43 (M): CB 32.494 32.494 32.473 0.021 RESID 43 (M): H 8.292 8.292 8.042 0.250 RESID 44 (N): N 117.701 117.701 116.332 1.369 RESID 44 (N): HA 4.686 4.686 4.659 0.027 RESID 44 (N): C 175.889 175.889 177.136 -1.247 RESID 44 (N): CA 53.826 53.826 54.874 -1.048 RESID 44 (N): CB 38.484 38.484 38.561 -0.077 RESID 44 (N): H 8.299 8.299 7.721 0.578 RESID 45 (I): N 122.124 122.124 121.575 0.549 RESID 45 (I): HA 3.783 3.783 3.934 -0.151 RESID 45 (I): C 174.370 174.370 176.752 -2.382 RESID 45 (I): CA 64.892 64.892 63.951 0.941 RESID 45 (I): CB 37.778 37.778 38.343 -0.565 RESID 45 (I): H 8.417 8.417 8.183 0.234 RESID 46 (V): N 120.176 120.176 116.222 3.954 RESID 46 (V): HA 3.714 3.714 3.822 -0.108 RESID 46 (V): C 175.129 175.129 177.348 -2.219 RESID 46 (V): CA 66.227 66.227 65.975 0.252 RESID 46 (V): CB 31.294 31.294 30.753 0.541 RESID 46 (V): H 7.394 7.394 8.070 -0.676 RESID 47 (K): N 118.640 118.640 120.194 -1.554 RESID 47 (K): HA 4.005 4.005 4.250 -0.245 RESID 47 (K): CA 60.033 60.033 59.087 0.946 RESID 47 (K): CB 32.093 32.093 31.714 0.379 RESID 47 (K): H 7.221 7.221 7.269 -0.048 RESID 48 (L): N 119.812 119.812 120.562 -0.750 RESID 48 (L): HA 4.261 4.261 4.170 0.091 RESID 48 (L): C 175.105 175.105 178.949 -3.844 RESID 48 (L): CA 57.717 57.717 57.933 -0.216 RESID 48 (L): CB 41.683 41.683 41.850 -0.167 RESID 48 (L): H 7.812 7.812 7.484 0.328 RESID 49 (M): N 118.031 118.031 117.529 0.502 RESID 49 (M): HA 3.919 3.919 4.045 -0.126 RESID 49 (M): C 176.673 176.673 179.048 -2.375 RESID 49 (M): CA 60.304 60.304 59.687 0.617 RESID 49 (M): CB 33.071 33.071 32.513 0.558 RESID 49 (M): H 8.583 8.583 7.996 0.587 RESID 50 (V): N 122.370 122.370 115.997 6.373 RESID 50 (V): HA 3.497 3.497 3.679 -0.182 RESID 50 (V): C 173.639 173.639 177.480 -3.841 RESID 50 (V): CA 67.182 67.182 65.668 1.514 RESID 50 (V): CB 31.551 31.551 31.546 0.005 RESID 50 (V): H 8.246 8.246 8.038 0.208 RESID 51 (Y): N 121.444 121.444 121.790 -0.346 RESID 51 (Y): HA 4.110 4.110 3.956 0.154 RESID 51 (Y): C 174.688 174.688 177.049 -2.361 RESID 51 (Y): CA 61.795 61.795 62.090 -0.295 RESID 51 (Y): CB 38.036 38.036 38.359 -0.323 RESID 51 (Y): H 7.774 7.774 7.445 0.329 RESID 52 (I): N 118.347 118.347 119.022 -0.675 RESID 52 (I): HA 3.283 3.283 3.629 -0.346 RESID 52 (I): C 175.421 175.421 178.160 -2.739 RESID 52 (I): CA 65.477 65.477 64.594 0.883 RESID 52 (I): CB 38.703 38.703 37.811 0.892 RESID 52 (I): H 8.388 8.388 8.507 -0.119 RESID 53 (R): N 121.323 121.323 118.985 2.338 RESID 53 (R): HA 3.920 3.920 4.048 -0.128 RESID 53 (R): C 176.463 176.463 178.102 -1.639 RESID 53 (R): CA 59.458 59.458 59.679 -0.221 RESID 53 (R): CB 30.296 30.296 29.996 0.300 RESID 53 (R): H 7.831 7.831 7.929 -0.098 RESID 54 (D): N 119.945 119.945 118.476 1.469 RESID 54 (D): HA 4.319 4.319 4.475 -0.156 RESID 54 (D): C 175.314 175.314 177.751 -2.437 RESID 54 (D): CA 57.126 57.126 56.487 0.639 RESID 54 (D): CB 40.074 40.074 41.142 -1.068 RESID 54 (D): H 8.760 8.760 7.543 1.217 RESID 55 (E): N 117.530 117.530 119.138 -1.608 RESID 55 (E): HA 4.239 4.239 4.022 0.217 RESID 55 (E): C 175.224 175.224 178.170 -2.946 RESID 55 (E): CA 56.852 56.852 58.260 -1.408 RESID 55 (E): CB 29.329 29.329 29.418 -0.089 RESID 55 (E): H 8.701 8.701 8.065 0.636 RESID 56 (M): N 113.874 113.874 115.935 -2.061 RESID 56 (M): HA 4.566 4.566 4.346 0.220 RESID 56 (M): C 173.968 173.968 176.953 -2.985 RESID 56 (M): CA 55.539 55.539 55.391 0.148 RESID 56 (M): CB 34.094 34.094 33.580 0.514 RESID 56 (M): H 7.464 7.464 7.681 -0.217 RESID 57 (G): N 107.900 107.900 106.960 0.940 RESID 57 (G): C 171.496 171.496 173.972 -2.476 RESID 57 (G): CA 46.561 46.561 45.018 1.543 RESID 57 (G): H 7.291 7.291 7.996 -0.705 RESID 58 (V): N 117.126 117.126 117.142 -0.016 RESID 58 (V): HA 4.283 4.283 4.454 -0.171 RESID 58 (V): C 171.116 171.116 173.946 -2.830 RESID 58 (V): CA 60.487 60.487 59.852 0.635 RESID 58 (V): CB 34.837 34.837 34.368 0.469 RESID 58 (V): H 6.970 6.970 7.470 -0.500 RESID 59 (S): N 122.188 122.188 124.386 -2.198 RESID 59 (S): HA 4.432 4.432 4.571 -0.139 RESID 59 (S): C 170.766 170.766 174.276 -3.510 RESID 59 (S): CA 56.563 56.563 57.546 -0.983 RESID 59 (S): CB 63.106 63.106 63.968 -0.862 RESID 59 (S): H 8.609 8.609 7.991 0.618 RESID 60 (I): N 128.230 128.230 127.360 0.870 RESID 60 (I): HA 4.033 4.033 4.337 -0.304 RESID 60 (I): CA 58.127 58.127 58.618 -0.491 RESID 60 (I): CB 38.217 38.217 37.477 0.740 RESID 60 (I): H 8.257 8.257 8.319 -0.062 RESID 61 (P): HA 4.501 4.501 4.764 -0.264 RESID 61 (P): CA 62.352 62.352 62.326 0.026 RESID 61 (P): CB 32.469 32.469 33.015 -0.546 RESID 62 (S): HA 4.058 4.058 4.133 -0.075 RESID 62 (S): C 173.269 173.269 176.588 -3.319 RESID 62 (S): CA 61.511 61.511 61.071 0.440 RESID 62 (S): CB 62.646 62.646 62.819 -0.173 RESID 63 (T): N 110.178 110.178 116.780 -6.602 RESID 63 (T): HA 4.066 4.066 4.102 -0.036 RESID 63 (T): C 172.917 172.917 175.093 -2.176 RESID 63 (T): CA 63.007 63.007 64.498 -1.491 RESID 63 (T): CB 69.323 69.323 68.746 0.577 RESID 63 (T): H 7.307 7.307 8.146 -0.839 RESID 64 (H): N 121.862 121.862 116.623 5.239 RESID 64 (H): HA 4.495 4.495 4.593 -0.098 RESID 64 (H): C 171.495 171.495 175.363 -3.868 RESID 64 (H): CA 56.203 56.203 56.873 -0.670 RESID 64 (H): CB 29.814 29.814 30.469 -0.655 RESID 64 (H): H 8.132 8.132 7.714 0.418 RESID 65 (I): N 118.536 118.536 121.798 -3.262 RESID 65 (I): HA 4.165 4.165 3.678 0.487 RESID 65 (I): C 172.049 172.049 174.890 -2.841 RESID 65 (I): CA 60.576 60.576 60.986 -0.410 RESID 65 (I): CB 35.561 35.561 36.516 -0.955 RESID 65 (I): H 7.223 7.223 7.346 -0.123 RESID 66 (T): N 114.529 114.529 121.881 -7.352 RESID 66 (T): HA 4.635 4.635 4.565 0.070 RESID 66 (T): C 172.176 172.176 175.409 -3.233 RESID 66 (T): CA 59.827 59.827 60.377 -0.550 RESID 66 (T): CB 70.679 70.679 72.021 -1.342 RESID 66 (T): H 7.943 7.943 7.836 0.107 RESID 67 (G): N 109.454 109.454 110.753 -1.299 RESID 67 (G): C 172.080 172.080 175.749 -3.669 RESID 67 (G): CA 47.245 47.245 46.639 0.605 RESID 67 (G): H 8.736 8.736 8.798 -0.062 RESID 68 (K): N 118.551 118.551 120.856 -2.305 RESID 68 (K): HA 3.851 3.851 3.857 -0.006 RESID 68 (K): C 174.455 174.455 177.982 -3.527 RESID 68 (K): CA 58.697 58.697 58.737 -0.040 RESID 68 (K): CB 32.350 32.350 32.189 0.161 RESID 68 (K): H 7.968 7.968 7.408 0.560 RESID 69 (Y): N 115.203 115.203 114.377 0.826 RESID 69 (Y): HA 4.213 4.213 4.474 -0.261 RESID 69 (Y): C 171.772 171.772 176.970 -5.198 RESID 69 (Y): CA 59.212 59.212 59.783 -0.571 RESID 69 (Y): CB 38.555 38.555 39.365 -0.810 RESID 69 (Y): H 6.826 6.826 7.632 -0.806 RESID 70 (F): N 112.140 112.140 115.525 -3.385 RESID 70 (F): HA 4.629 4.629 4.761 -0.132 RESID 70 (F): C 171.998 171.998 176.208 -4.210 RESID 70 (F): CA 57.245 57.245 57.913 -0.668 RESID 70 (F): CB 40.329 40.329 38.727 1.602 RESID 70 (F): H 7.327 7.327 8.184 -0.857 RESID 71 (K): N 113.603 113.603 120.446 -6.843 RESID 71 (K): HA 3.875 3.875 4.131 -0.256 RESID 71 (K): C 172.963 172.963 175.855 -2.892 RESID 71 (K): CA 59.667 59.667 59.162 0.505 RESID 71 (K): CB 33.074 33.074 32.626 0.448 RESID 71 (K): H 6.925 6.925 7.674 -0.749 RESID 72 (D): N 110.434 110.434 117.130 -6.696 RESID 72 (D): HA 4.441 4.441 5.169 -0.728 RESID 72 (D): C 172.750 172.750 176.388 -3.638 RESID 72 (D): CA 52.378 52.378 52.673 -0.295 RESID 72 (D): CB 42.426 42.426 44.952 -2.526 RESID 72 (D): H 7.363 7.363 7.449 -0.086 RESID 73 (L): N 120.273 120.273 121.915 -1.642 RESID 73 (L): HA 3.920 3.920 3.967 -0.047 RESID 73 (L): C 176.648 176.648 177.645 -0.997 RESID 73 (L): CA 58.120 58.120 57.341 0.779 RESID 73 (L): CB 42.574 42.574 42.370 0.204 RESID 73 (L): H 9.983 9.983 8.491 1.492 RESID 74 (N): N 119.506 119.506 118.309 1.197 RESID 74 (N): HA 4.405 4.405 4.237 0.168 RESID 74 (N): C 174.659 174.659 176.969 -2.310 RESID 74 (N): CA 56.287 56.287 57.183 -0.896 RESID 74 (N): CB 37.579 37.579 38.369 -0.790 RESID 74 (N): H 7.893 7.893 8.521 -0.628 RESID 75 (A): N 125.068 125.068 122.110 2.958 RESID 75 (A): HA 4.097 4.097 4.233 -0.136 RESID 75 (A): C 177.809 177.809 180.189 -2.380 RESID 75 (A): CA 55.365 55.365 54.682 0.683 RESID 75 (A): CB 18.572 18.572 18.535 0.037 RESID 75 (A): H 8.951 8.951 7.332 1.619 RESID 76 (I): N 119.561 119.561 119.244 0.317 RESID 76 (I): HA 3.615 3.615 3.601 0.014 RESID 76 (I): C 175.344 175.344 178.166 -2.822 RESID 76 (I): CA 65.272 65.272 63.788 1.484 RESID 76 (I): CB 39.056 39.056 36.469 2.587 RESID 76 (I): H 8.386 8.386 8.085 0.301 RESID 77 (S): N 114.090 114.090 115.335 -1.245 RESID 77 (S): HA 3.878 3.878 4.220 -0.342 RESID 77 (S): C 173.592 173.592 176.593 -3.001 RESID 77 (S): CA 62.733 62.733 61.535 1.198 RESID 77 (S): CB 62.864 62.864 63.185 -0.321 RESID 77 (S): H 8.250 8.250 8.259 -0.009 RESID 78 (R): N 121.670 121.670 119.767 1.903 RESID 78 (R): HA 4.129 4.129 4.328 -0.199 RESID 78 (R): C 176.111 176.111 178.799 -2.688 RESID 78 (R): CA 59.328 59.328 58.988 0.340 RESID 78 (R): CB 29.814 29.814 29.436 0.378 RESID 78 (R): H 8.086 8.086 8.012 0.074 RESID 79 (T): N 118.928 118.928 114.323 4.605 RESID 79 (T): HA 4.525 4.525 4.121 0.404 RESID 79 (T): C 173.364 173.364 176.199 -2.835 RESID 79 (T): CA 68.289 68.289 65.239 3.050 RESID 79 (T): CB 67.268 67.268 68.682 -1.414 RESID 79 (T): H 8.351 8.351 7.465 0.886 RESID 80 (V): N 120.643 120.643 122.180 -1.537 RESID 80 (V): HA 3.339 3.339 3.520 -0.181 RESID 80 (V): C 174.438 174.438 177.455 -3.017 RESID 80 (V): CA 67.603 67.603 66.458 1.145 RESID 80 (V): CB 31.532 31.532 31.584 -0.052 RESID 80 (V): H 8.242 8.242 7.550 0.692 RESID 81 (E): N 118.067 118.067 118.501 -0.434 RESID 81 (E): HA 3.943 3.943 3.969 -0.026 RESID 81 (E): C 176.961 176.961 178.730 -1.769 RESID 81 (E): CA 59.974 59.974 59.188 0.786 RESID 81 (E): CB 29.817 29.817 29.122 0.695 RESID 81 (E): H 8.296 8.296 8.349 -0.053 RESID 82 (Q): N 119.947 119.947 119.284 0.663 RESID 82 (Q): HA 4.110 4.110 4.189 -0.079 RESID 82 (Q): C 176.023 176.023 177.754 -1.731 RESID 82 (Q): CA 58.991 58.991 57.983 1.008 RESID 82 (Q): CB 28.136 28.136 28.619 -0.483 RESID 82 (Q): H 8.444 8.444 7.547 0.897 RESID 83 (L): N 119.916 119.916 120.027 -0.111 RESID 83 (L): HA 4.075 4.075 3.947 0.128 RESID 83 (L): C 177.753 177.753 178.834 -1.081 RESID 83 (L): CA 57.453 57.453 57.058 0.395 RESID 83 (L): CB 41.673 41.673 41.480 0.193 RESID 83 (L): H 8.149 8.149 8.200 -0.051 RESID 84 (K): N 121.059 121.059 120.212 0.847 RESID 84 (K): HA 3.951 3.951 3.956 -0.005 RESID 84 (K): C 176.055 176.055 178.540 -2.485 RESID 84 (K): CA 59.328 59.328 59.557 -0.229 RESID 84 (K): CB 32.291 32.291 32.222 0.069 RESID 84 (K): H 8.373 8.373 8.288 0.085 RESID 85 (A): N 122.134 122.134 121.837 0.297 RESID 85 (A): HA 4.188 4.188 4.120 0.068 RESID 85 (A): C 177.240 177.240 179.962 -2.722 RESID 85 (A): CA 54.423 54.423 55.060 -0.637 RESID 85 (A): CB 18.193 18.193 18.060 0.133 RESID 85 (A): H 7.854 7.854 7.445 0.409 RESID 86 (E): N 117.813 117.813 117.901 -0.088 RESID 86 (E): HA 4.115 4.115 4.156 -0.041 RESID 86 (E): C 175.547 175.547 178.812 -3.265 RESID 86 (E): CA 58.199 58.199 58.480 -0.281 RESID 86 (E): CB 29.841 29.841 29.215 0.626 RESID 86 (E): H 8.059 8.059 7.931 0.128 RESID 87 (S): N 114.771 114.771 113.952 0.819 RESID 87 (S): HA 4.362 4.362 4.399 -0.037 RESID 87 (S): C 172.405 172.405 175.477 -3.072 RESID 87 (S): CA 59.806 59.806 59.029 0.777 RESID 87 (S): CB 63.528 63.528 63.381 0.147 RESID 87 (S): H 7.908 7.908 7.876 0.032 RESID 88 (A): N 124.277 124.277 123.893 0.384 RESID 88 (A): HA 4.284 4.284 4.107 0.177 RESID 88 (A): C 175.489 175.489 178.900 -3.411 RESID 88 (A): CA 53.087 53.087 54.342 -1.255 RESID 88 (A): CB 18.792 18.792 18.916 -0.124 RESID 88 (A): H 7.812 7.812 7.787 0.025 RESID 89 (L): N 119.411 119.411 118.336 1.075 RESID 89 (L): HA 4.219 4.219 4.234 -0.015 RESID 89 (L): C 175.025 175.025 177.396 -2.371 RESID 89 (L): CA 55.608 55.608 55.644 -0.036 RESID 89 (L): CB 42.213 42.213 41.405 0.808 RESID 89 (L): H 7.769 7.769 7.885 -0.116 N HA C CA CB H RESID 3 (G): -0.809 ----- -2.115 0.189 ----- 0.571 RESID 4 (E): 0.111 0.225 -2.604 -0.124 1.351 -0.265 RESID 5 (E): 2.031 0.118 -3.047 -0.402 0.657 0.476 RESID 6 (V): -0.784 -0.088 -3.325 0.444 0.541 0.656 RESID 7 (K): -1.256 -0.145 -3.724 0.515 -0.184 0.606 RESID 8 (E): -1.011 0.043 -2.547 -0.486 0.145 -0.495 RESID 9 (K): -1.186 -0.110 -1.645 0.306 -0.201 0.583 RESID 10 (I): 0.323 -0.045 -3.556 -0.115 -0.384 0.183 RESID 11 (R): 2.070 -0.404 -3.382 1.735 1.323 0.630 RESID 12 (R): -3.428 -0.262 -3.586 1.010 -0.160 0.465 RESID 13 (Y): -1.285 -0.080 -2.254 0.942 0.631 0.091 RESID 14 (I): -2.395 -0.117 -2.117 0.042 0.151 0.321 RESID 15 (M): -1.621 -0.060 -3.753 -0.245 0.680 0.740 RESID 16 (E): -2.534 -0.098 -3.844 -0.246 0.671 1.056 RESID 17 (D): -2.095 0.208 -3.990 -0.656 2.036 0.257 RESID 18 (L): -3.916 0.416 -3.201 -1.198 -1.096 -0.020 RESID 19 (I): 5.229 -0.005 -2.473 1.095 -0.806 -0.131 RESID 20 (G): 1.809 ----- ----- -0.578 ----- 0.296 RESID 21 (P): ----- -0.105 -2.654 0.779 0.135 ----- RESID 22 (S): -2.702 -0.058 -2.054 0.933 1.743 0.035 RESID 23 (A): -0.715 -0.396 -0.919 1.018 -0.731 0.366 RESID 24 (K): -1.425 0.051 -3.561 0.472 -0.320 0.292 RESID 25 (E): -0.097 0.071 -2.487 -1.373 0.268 -0.326 RESID 26 (D): 1.935 -0.243 -2.631 0.405 -0.196 -0.019 RESID 27 (E): -0.918 -0.201 -2.843 -1.377 -0.307 -0.384 RESID 28 (L): 1.266 0.212 -2.478 0.315 2.700 -0.167 RESID 29 (D): 3.032 -0.025 -2.919 0.133 -1.133 0.685 RESID 30 (D): 0.523 -0.109 -4.639 0.041 -0.617 -0.193 RESID 31 (Q): -5.550 0.141 -1.140 -0.533 0.741 -0.027 RESID 32 (T): 3.746 -0.505 ----- 1.611 0.934 0.391 RESID 33 (P): ----- -0.101 -4.979 -1.153 -1.488 ----- RESID 34 (L): 2.055 0.108 -2.111 -0.375 1.189 -0.166 RESID 35 (L): -0.795 0.469 -0.176 -1.320 -0.443 0.437 RESID 36 (E): 2.330 0.015 -2.876 0.309 0.174 -0.478 RESID 37 (W): -3.497 0.454 -2.991 -1.957 -0.561 0.255 RESID 38 (G): -0.823 ----- -3.615 0.594 ----- 0.142 RESID 39 (I): 7.148 -0.506 -0.963 2.337 0.106 0.286 RESID 40 (L): -6.919 0.410 -3.031 -1.653 1.906 -0.442 RESID 41 (N): -4.334 -0.243 -3.549 -0.412 -2.061 0.684 RESID 42 (S): -2.634 -0.136 -4.731 -0.441 2.688 0.371 RESID 43 (M): -1.045 -0.063 ----- 0.615 0.021 0.250 RESID 44 (N): 1.369 0.027 -1.247 -1.048 -0.077 0.578 RESID 45 (I): 0.549 -0.151 -2.382 0.941 -0.565 0.234 RESID 46 (V): 3.954 -0.108 -2.219 0.252 0.541 -0.676 RESID 47 (K): -1.554 -0.245 ----- 0.946 0.379 -0.048 RESID 48 (L): -0.750 0.091 -3.844 -0.216 -0.167 0.328 RESID 49 (M): 0.502 -0.126 -2.375 0.617 0.558 0.587 RESID 50 (V): 6.373 -0.182 -3.841 1.514 0.005 0.208 RESID 51 (Y): -0.346 0.154 -2.361 -0.295 -0.323 0.329 RESID 52 (I): -0.675 -0.346 -2.739 0.883 0.892 -0.119 RESID 53 (R): 2.338 -0.128 -1.639 -0.221 0.300 -0.098 RESID 54 (D): 1.469 -0.156 -2.437 0.639 -1.068 1.217 RESID 55 (E): -1.608 0.217 -2.946 -1.408 -0.089 0.636 RESID 56 (M): -2.061 0.220 -2.985 0.148 0.514 -0.217 RESID 57 (G): 0.940 ----- -2.476 1.543 ----- -0.705 RESID 58 (V): -0.016 -0.171 -2.830 0.635 0.469 -0.500 RESID 59 (S): -2.198 -0.139 -3.510 -0.983 -0.862 0.618 RESID 60 (I): 0.870 -0.304 ----- -0.491 0.740 -0.062 RESID 61 (P): ----- -0.264 ----- 0.026 -0.546 ----- RESID 62 (S): ----- -0.075 -3.319 0.440 -0.173 ----- RESID 63 (T): -6.602 -0.036 -2.176 -1.491 0.577 -0.839 RESID 64 (H): 5.239 -0.098 -3.868 -0.670 -0.655 0.418 RESID 65 (I): -3.262 0.487 -2.841 -0.410 -0.955 -0.123 RESID 66 (T): -7.352 0.070 -3.233 -0.550 -1.342 0.107 RESID 67 (G): -1.299 ----- -3.669 0.605 ----- -0.062 RESID 68 (K): -2.305 -0.006 -3.527 -0.040 0.161 0.560 RESID 69 (Y): 0.826 -0.261 -5.198 -0.571 -0.810 -0.806 RESID 70 (F): -3.385 -0.132 -4.210 -0.668 1.602 -0.857 RESID 71 (K): -6.843 -0.256 -2.892 0.505 0.448 -0.749 RESID 72 (D): -6.696 -0.728 -3.638 -0.295 -2.526 -0.086 RESID 73 (L): -1.642 -0.047 -0.997 0.779 0.204 1.492 RESID 74 (N): 1.197 0.168 -2.310 -0.896 -0.790 -0.628 RESID 75 (A): 2.958 -0.136 -2.380 0.683 0.037 1.619 RESID 76 (I): 0.317 0.014 -2.822 1.484 2.587 0.301 RESID 77 (S): -1.245 -0.342 -3.001 1.198 -0.321 -0.009 RESID 78 (R): 1.903 -0.199 -2.688 0.340 0.378 0.074 RESID 79 (T): 4.605 0.404 -2.835 3.050 -1.414 0.886 RESID 80 (V): -1.537 -0.181 -3.017 1.145 -0.052 0.692 RESID 81 (E): -0.434 -0.026 -1.769 0.786 0.695 -0.053 RESID 82 (Q): 0.663 -0.079 -1.731 1.008 -0.483 0.897 RESID 83 (L): -0.111 0.128 -1.081 0.395 0.193 -0.051 RESID 84 (K): 0.847 -0.005 -2.485 -0.229 0.069 0.085 RESID 85 (A): 0.297 0.068 -2.722 -0.637 0.133 0.409 RESID 86 (E): -0.088 -0.041 -3.265 -0.281 0.626 0.128 RESID 87 (S): 0.819 -0.037 -3.072 0.777 0.147 0.032 RESID 88 (A): 0.384 0.177 -3.411 -1.255 -0.124 0.025 RESID 89 (L): 1.075 -0.015 -2.371 -0.036 0.808 -0.116 DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 83 Average Difference: 0.394 +/- 2.866 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 93 Average Difference: 0.029 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 2.977 ppm Count: 82 Average Difference: 2.830 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 88 Average Difference: -0.113 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 83 Average Difference: -0.137 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 83 Average Difference: -0.165 +/- 0.498 ppm