For BMRB entry 25850: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 174.150 -0.259 RESID 2 (G): CA 44.831 44.831 44.761 0.070 RESID 3 (S): N 117.545 117.545 116.033 1.512 RESID 3 (S): HA 4.799 4.799 4.612 0.187 RESID 3 (S): C 173.162 173.162 174.909 -1.747 RESID 3 (S): CA 56.530 56.530 56.836 -0.306 RESID 3 (S): CB 63.002 63.002 63.558 -0.556 RESID 3 (S): H 8.428 8.428 7.884 0.544 RESID 4 (P): HA 4.644 4.644 4.460 0.184 RESID 4 (P): C 178.093 178.093 178.335 -0.242 RESID 4 (P): CA 65.378 65.378 65.400 -0.022 RESID 4 (P): CB 31.965 31.965 31.800 0.164 RESID 5 (D): N 115.270 115.270 116.266 -0.996 RESID 5 (D): HA 4.353 4.353 4.346 0.007 RESID 5 (D): C 178.915 178.915 178.533 0.382 RESID 5 (D): CA 56.796 56.796 58.397 -1.601 RESID 5 (D): CB 40.690 40.690 40.102 0.588 RESID 5 (D): H 8.233 8.233 8.675 -0.442 RESID 6 (E): N 121.390 121.390 118.536 2.854 RESID 6 (E): HA 4.027 4.027 4.113 -0.086 RESID 6 (E): C 178.836 178.836 178.985 -0.149 RESID 6 (E): CA 58.594 58.594 58.483 0.111 RESID 6 (E): CB 29.641 29.641 29.272 0.369 RESID 6 (E): H 7.770 7.770 7.623 0.147 RESID 7 (N): N 119.966 119.966 119.246 0.720 RESID 7 (N): HA 4.155 4.155 4.404 -0.249 RESID 7 (N): C 176.723 176.723 177.562 -0.839 RESID 7 (N): CA 55.007 55.007 55.343 -0.336 RESID 7 (N): CB 36.627 36.627 38.525 -1.898 RESID 7 (N): H 8.378 8.378 7.999 0.379 RESID 8 (I): N 119.915 119.915 121.014 -1.099 RESID 8 (I): HA 3.608 3.608 3.667 -0.059 RESID 8 (I): CA 66.495 66.495 65.744 0.751 RESID 8 (I): CB 37.558 37.558 37.910 -0.352 RESID 8 (I): H 8.626 8.626 8.290 0.336 RESID 9 (A): N 121.268 121.268 120.733 0.535 RESID 9 (A): HA 4.235 4.235 4.007 0.228 RESID 9 (A): C 180.624 180.624 179.140 1.484 RESID 9 (A): CA 54.922 54.922 55.151 -0.229 RESID 9 (A): CB 17.710 17.710 17.973 -0.263 RESID 9 (A): H 7.597 7.597 8.003 -0.406 RESID 10 (K): N 118.798 118.798 119.576 -0.778 RESID 10 (K): HA 4.011 4.011 3.994 0.017 RESID 10 (K): C 180.034 180.034 178.984 1.050 RESID 10 (K): CA 59.264 59.264 59.126 0.138 RESID 10 (K): CB 31.744 31.744 32.243 -0.499 RESID 10 (K): H 7.569 7.569 7.420 0.149 RESID 11 (F): N 121.394 121.394 117.719 3.675 RESID 11 (F): HA 4.728 4.728 4.343 0.385 RESID 11 (F): C 178.445 178.445 178.427 0.018 RESID 11 (F): CA 59.549 59.549 60.339 -0.790 RESID 11 (F): CB 39.001 39.001 38.327 0.674 RESID 11 (F): H 8.347 8.347 8.136 0.211 RESID 12 (E): N 121.864 121.864 120.626 1.238 RESID 12 (E): HA 4.127 4.127 4.181 -0.054 RESID 12 (E): C 179.600 179.600 179.072 0.528 RESID 12 (E): CA 59.803 59.803 59.503 0.300 RESID 12 (E): CB 29.488 29.488 29.155 0.333 RESID 12 (E): H 9.184 9.184 8.225 0.959 RESID 13 (K): N 120.472 120.472 119.246 1.226 RESID 13 (K): HA 4.127 4.127 4.093 0.034 RESID 13 (K): C 179.120 179.120 179.015 0.105 RESID 13 (K): CA 59.308 59.308 59.336 -0.028 RESID 13 (K): CB 32.147 32.147 32.264 -0.117 RESID 13 (K): H 7.800 7.800 7.803 -0.003 RESID 14 (A): N 122.753 122.753 121.841 0.912 RESID 14 (A): HA 4.205 4.205 4.186 0.019 RESID 14 (A): C 180.640 180.640 179.647 0.993 RESID 14 (A): CA 54.756 54.756 54.888 -0.132 RESID 14 (A): CB 17.913 17.913 18.299 -0.386 RESID 14 (A): H 8.001 8.001 7.801 0.200 RESID 15 (Y): HA 3.850 3.850 4.158 -0.308 RESID 15 (Y): C 175.898 175.898 177.767 -1.869 RESID 15 (Y): CA 62.008 62.008 60.934 1.073 RESID 15 (Y): CB 37.756 37.756 38.515 -0.759 RESID 15 (Y): H 8.906 8.906 8.014 0.892 RESID 16 (K): N 119.082 119.082 118.155 0.927 RESID 16 (K): HA 3.985 3.985 3.804 0.181 RESID 16 (K): C 179.068 179.068 179.093 -0.025 RESID 16 (K): CA 58.622 58.622 58.601 0.021 RESID 16 (K): CB 32.131 32.131 31.807 0.324 RESID 16 (K): H 8.059 8.059 8.150 -0.091 RESID 17 (K): N 119.708 119.708 120.106 -0.398 RESID 17 (K): HA 4.142 4.142 4.328 -0.186 RESID 17 (K): CA 57.951 57.951 58.178 -0.227 RESID 17 (K): CB 31.802 31.802 31.947 -0.145 RESID 17 (K): H 7.900 7.900 7.680 0.220 RESID 18 (A): N 120.860 120.860 121.707 -0.847 RESID 18 (A): HA 4.329 4.329 4.044 0.285 RESID 18 (A): C 179.572 179.572 179.257 0.315 RESID 18 (A): CA 54.110 54.110 55.224 -1.114 RESID 18 (A): CB 18.782 18.782 18.203 0.579 RESID 18 (A): H 7.854 7.854 7.904 -0.050 RESID 19 (E): N 120.904 120.904 118.861 2.043 RESID 19 (E): HA 4.240 4.240 3.928 0.312 RESID 19 (E): C 180.268 180.268 179.079 1.189 RESID 19 (E): CA 59.147 59.147 58.565 0.582 RESID 19 (E): CB 29.889 29.889 29.506 0.383 RESID 19 (E): H 8.690 8.690 7.891 0.799 RESID 20 (E): N 120.868 120.868 119.166 1.702 RESID 20 (E): HA 4.024 4.024 4.066 -0.042 RESID 20 (E): C 177.975 177.975 178.357 -0.382 RESID 20 (E): CA 58.935 58.935 58.645 0.290 RESID 20 (E): CB 29.549 29.549 29.704 -0.155 RESID 20 (E): H 7.898 7.898 7.867 0.031 RESID 21 (L): N 116.701 116.701 116.354 0.347 RESID 21 (L): HA 4.351 4.351 4.338 0.013 RESID 21 (L): C 176.199 176.199 175.928 0.271 RESID 21 (L): CA 54.158 54.158 54.604 -0.446 RESID 21 (L): CB 41.776 41.776 42.106 -0.330 RESID 21 (L): H 7.393 7.393 7.401 -0.008 RESID 22 (N): N 118.557 118.557 113.765 4.792 RESID 22 (N): HA 4.278 4.278 4.389 -0.111 RESID 22 (N): C 174.436 174.436 174.803 -0.367 RESID 22 (N): CA 54.104 54.104 54.280 -0.176 RESID 22 (N): CB 37.364 37.364 36.405 0.959 RESID 22 (N): H 7.994 7.994 7.710 0.284 RESID 23 (Q): N 118.344 118.344 118.935 -0.591 RESID 23 (Q): HA 4.557 4.557 4.356 0.201 RESID 23 (Q): C 176.685 176.685 176.490 0.195 RESID 23 (Q): CA 53.983 53.983 55.259 -1.276 RESID 23 (Q): CB 27.770 27.770 26.782 0.988 RESID 23 (Q): H 8.378 8.378 8.049 0.329 RESID 24 (G): N 113.071 113.071 113.578 -0.507 RESID 24 (G): C 175.286 175.286 175.377 -0.091 RESID 24 (G): CA 47.823 47.823 47.294 0.529 RESID 24 (G): H 8.468 8.468 8.361 0.107 RESID 25 (E): N 120.717 120.717 121.797 -1.080 RESID 25 (E): HA 4.124 4.124 4.027 0.097 RESID 25 (E): C 176.495 176.495 178.860 -2.365 RESID 25 (E): CA 59.621 59.621 59.190 0.431 RESID 25 (E): CB 28.636 28.636 28.959 -0.323 RESID 25 (E): H 9.067 9.067 8.110 0.957 RESID 26 (L): HA 4.222 4.222 4.190 0.032 RESID 26 (L): C 180.590 180.590 179.054 1.536 RESID 26 (L): CA 56.882 56.882 57.521 -0.639 RESID 26 (L): CB 41.231 41.231 41.993 -0.762 RESID 26 (L): H 7.165 7.165 7.738 -0.573 RESID 27 (M): N 121.053 121.053 118.644 2.409 RESID 27 (M): HA 3.932 3.932 4.243 -0.311 RESID 27 (M): CA 59.980 59.980 60.023 -0.043 RESID 27 (M): CB 34.537 34.537 32.523 2.014 RESID 27 (M): H 8.203 8.203 8.142 0.061 RESID 28 (G): N 106.038 106.038 106.055 -0.017 RESID 28 (G): C 174.900 174.900 175.500 -0.600 RESID 28 (G): CA 47.672 47.672 46.545 1.127 RESID 28 (G): H 8.527 8.527 8.448 0.079 RESID 29 (R): N 120.201 120.201 121.691 -1.490 RESID 29 (R): HA 4.195 4.195 4.208 -0.013 RESID 29 (R): C 178.065 178.065 178.466 -0.401 RESID 29 (R): CA 59.974 59.974 59.342 0.632 RESID 29 (R): CB 30.416 30.416 30.162 0.254 RESID 29 (R): H 8.224 8.224 7.559 0.665 RESID 30 (A): N 121.394 121.394 122.961 -1.567 RESID 30 (A): HA 4.197 4.197 4.046 0.151 RESID 30 (A): C 179.433 179.433 179.663 -0.230 RESID 30 (A): CA 55.838 55.838 55.078 0.761 RESID 30 (A): CB 18.269 18.269 18.326 -0.057 RESID 30 (A): H 7.876 7.876 7.907 -0.031 RESID 31 (L): N 116.122 116.122 118.403 -2.281 RESID 31 (L): HA 4.003 4.003 3.825 0.178 RESID 31 (L): C 178.416 178.416 178.847 -0.431 RESID 31 (L): CA 57.921 57.921 57.558 0.363 RESID 31 (L): CB 42.463 42.463 41.741 0.722 RESID 31 (L): H 8.084 8.084 7.798 0.286 RESID 32 (Y): N 119.225 119.225 120.569 -1.344 RESID 32 (Y): HA 4.063 4.063 4.260 -0.197 RESID 32 (Y): C 176.310 176.310 177.623 -1.313 RESID 32 (Y): CA 61.992 61.992 61.998 -0.006 RESID 32 (Y): CB 38.659 38.659 38.607 0.052 RESID 32 (Y): H 8.562 8.562 8.511 0.051 RESID 33 (N): N 116.880 116.880 117.355 -0.475 RESID 33 (N): HA 4.068 4.068 4.177 -0.109 RESID 33 (N): C 178.353 178.353 177.632 0.721 RESID 33 (N): CA 55.858 55.858 55.970 -0.112 RESID 33 (N): CB 35.968 35.968 37.331 -1.363 RESID 33 (N): H 8.213 8.213 7.839 0.374 RESID 34 (I): N 121.401 121.401 120.246 1.155 RESID 34 (I): HA 3.300 3.300 3.579 -0.279 RESID 34 (I): C 177.867 177.867 177.715 0.152 RESID 34 (I): CA 66.528 66.528 65.374 1.154 RESID 34 (I): CB 37.839 37.839 37.131 0.708 RESID 34 (I): H 8.087 8.087 7.733 0.354 RESID 35 (G): N 107.275 107.275 107.809 -0.534 RESID 35 (G): C 175.048 175.048 175.673 -0.625 RESID 35 (G): CA 48.547 48.547 46.709 1.839 RESID 35 (G): H 7.922 7.922 7.921 0.001 RESID 36 (L): N 120.414 120.414 122.096 -1.682 RESID 36 (L): HA 4.048 4.048 3.930 0.118 RESID 36 (L): C 180.804 180.804 179.176 1.628 RESID 36 (L): CA 58.063 58.063 57.818 0.245 RESID 36 (L): CB 41.701 41.701 41.494 0.207 RESID 36 (L): H 8.177 8.177 7.793 0.384 RESID 37 (E): N 120.083 120.083 118.834 1.249 RESID 37 (E): HA 4.075 4.075 3.983 0.092 RESID 37 (E): C 179.517 179.517 179.381 0.136 RESID 37 (E): CA 58.603 58.603 59.148 -0.544 RESID 37 (E): CB 29.799 29.799 28.921 0.878 RESID 37 (E): H 7.750 7.750 7.864 -0.114 RESID 38 (K): N 118.263 118.263 117.870 0.393 RESID 38 (K): HA 3.862 3.862 3.980 -0.118 RESID 38 (K): C 179.253 179.253 178.975 0.278 RESID 38 (K): CA 57.937 57.937 58.570 -0.633 RESID 38 (K): CB 30.769 30.769 31.893 -1.124 RESID 38 (K): H 8.550 8.550 7.900 0.650 RESID 39 (N): N 118.329 118.329 117.235 1.094 RESID 39 (N): HA 4.193 4.193 4.494 -0.301 RESID 39 (N): C 179.428 179.428 177.576 1.852 RESID 39 (N): CA 56.177 56.177 55.583 0.594 RESID 39 (N): CB 38.478 38.478 38.490 -0.012 RESID 39 (N): H 8.294 8.294 8.019 0.275 RESID 40 (K): N 121.176 121.176 118.879 2.297 RESID 40 (K): HA 4.047 4.047 4.082 -0.035 RESID 40 (K): C 178.229 178.229 178.317 -0.088 RESID 40 (K): CA 59.471 59.471 58.613 0.858 RESID 40 (K): CB 32.427 32.427 32.354 0.073 RESID 40 (K): H 7.912 7.912 7.725 0.187 RESID 41 (M): N 114.548 114.548 115.386 -0.838 RESID 41 (M): HA 4.512 4.512 4.431 0.081 RESID 41 (M): C 175.915 175.915 176.974 -1.059 RESID 41 (M): CA 55.529 55.529 56.869 -1.340 RESID 41 (M): CB 34.022 34.022 33.149 0.873 RESID 41 (M): H 7.389 7.389 7.567 -0.178 RESID 42 (G): N 107.409 107.409 106.387 1.022 RESID 42 (G): C 175.041 175.041 174.870 0.171 RESID 42 (G): CA 45.335 45.335 45.064 0.271 RESID 42 (G): H 7.929 7.929 7.463 0.466 RESID 43 (K): N 124.326 124.326 122.616 1.710 RESID 43 (K): HA 4.684 4.684 4.448 0.236 RESID 43 (K): C 176.514 176.514 176.018 0.496 RESID 43 (K): CA 53.791 53.791 55.292 -1.501 RESID 43 (K): CB 30.065 30.065 30.735 -0.670 RESID 43 (K): H 8.040 8.040 7.933 0.107 RESID 44 (V): N 121.020 121.020 121.027 -0.007 RESID 44 (V): HA 3.580 3.580 3.709 -0.129 RESID 44 (V): C 177.096 177.096 177.521 -0.425 RESID 44 (V): CA 66.166 66.166 65.777 0.389 RESID 44 (V): CB 31.869 31.869 31.598 0.271 RESID 44 (V): H 7.439 7.439 7.763 -0.324 RESID 45 (K): N 119.164 119.164 119.443 -0.279 RESID 45 (K): HA 3.950 3.950 3.851 0.099 RESID 45 (K): C 179.726 179.726 178.562 1.164 RESID 45 (K): CA 60.153 60.153 60.303 -0.150 RESID 45 (K): CB 31.446 31.446 32.144 -0.698 RESID 45 (K): H 8.427 8.427 8.640 -0.213 RESID 46 (E): N 118.446 118.446 119.594 -1.148 RESID 46 (E): HA 4.092 4.092 4.046 0.046 RESID 46 (E): C 178.490 178.490 178.412 0.078 RESID 46 (E): CA 59.327 59.327 58.764 0.563 RESID 46 (E): CB 29.764 29.764 29.142 0.622 RESID 46 (E): H 7.867 7.867 8.175 -0.308 RESID 47 (A): N 122.279 122.279 123.193 -0.914 RESID 47 (A): HA 3.513 3.513 3.667 -0.154 RESID 47 (A): C 178.065 178.065 178.906 -0.841 RESID 47 (A): CA 55.905 55.905 55.042 0.863 RESID 47 (A): CB 18.256 18.256 18.200 0.056 RESID 47 (A): H 8.315 8.315 7.799 0.516 RESID 48 (I): N 115.863 115.863 118.296 -2.433 RESID 48 (I): HA 3.401 3.401 3.531 -0.130 RESID 48 (I): C 176.808 176.808 177.932 -1.124 RESID 48 (I): CA 66.282 66.282 65.565 0.717 RESID 48 (I): CB 38.375 38.375 37.504 0.871 RESID 48 (I): H 8.077 8.077 7.786 0.291 RESID 49 (E): N 116.853 116.853 119.021 -2.168 RESID 49 (E): HA 3.920 3.920 3.885 0.035 RESID 49 (E): C 179.914 179.914 179.747 0.167 RESID 49 (E): CA 59.535 59.535 59.467 0.068 RESID 49 (E): CB 28.995 28.995 28.889 0.106 RESID 49 (E): H 7.175 7.175 7.554 -0.379 RESID 50 (Y): N 117.578 117.578 119.503 -1.925 RESID 50 (Y): HA 3.774 3.774 4.175 -0.401 RESID 50 (Y): C 178.462 178.462 178.158 0.304 RESID 50 (Y): CA 64.368 64.368 61.274 3.094 RESID 50 (Y): CB 37.345 37.345 38.111 -0.766 RESID 50 (Y): H 7.676 7.676 7.635 0.041 RESID 51 (F): N 119.480 119.480 118.339 1.141 RESID 51 (F): HA 4.711 4.711 4.430 0.281 RESID 51 (F): C 178.720 178.720 178.018 0.702 RESID 51 (F): CA 58.958 58.958 60.025 -1.067 RESID 51 (F): CB 37.771 37.771 38.027 -0.256 RESID 51 (F): H 9.013 9.013 8.174 0.839 RESID 52 (L): N 120.365 120.365 120.893 -0.528 RESID 52 (L): HA 4.093 4.093 3.911 0.182 RESID 52 (L): C 180.229 180.229 178.898 1.331 RESID 52 (L): CA 58.252 58.252 58.472 -0.221 RESID 52 (L): CB 42.160 42.160 41.457 0.703 RESID 52 (L): H 8.906 8.906 8.668 0.238 RESID 53 (R): N 119.294 119.294 118.870 0.424 RESID 53 (R): HA 3.929 3.929 3.929 -0.000 RESID 53 (R): C 179.087 179.087 178.487 0.600 RESID 53 (R): CA 59.580 59.580 59.634 -0.054 RESID 53 (R): CB 31.418 31.418 29.892 1.526 RESID 53 (R): H 7.846 7.846 7.774 0.072 RESID 54 (A): N 121.351 121.351 121.669 -0.318 RESID 54 (A): HA 3.693 3.693 3.745 -0.052 RESID 54 (A): C 177.631 177.631 178.906 -1.275 RESID 54 (A): CA 55.115 55.115 55.359 -0.244 RESID 54 (A): CB 17.612 17.612 18.325 -0.713 RESID 54 (A): H 8.892 8.892 8.219 0.673 RESID 55 (K): N 117.135 117.135 118.772 -1.637 RESID 55 (K): HA 3.835 3.835 4.266 -0.431 RESID 55 (K): C 176.970 176.970 178.622 -1.652 RESID 55 (K): CA 60.725 60.725 59.659 1.066 RESID 55 (K): CB 32.602 32.602 32.417 0.185 RESID 55 (K): H 8.626 8.626 8.003 0.623 RESID 56 (K): N 116.695 116.695 119.528 -2.833 RESID 56 (K): HA 4.171 4.171 4.234 -0.063 RESID 56 (K): C 180.037 180.037 179.215 0.822 RESID 56 (K): CA 59.606 59.606 59.290 0.316 RESID 56 (K): CB 32.349 32.349 32.243 0.106 RESID 56 (K): H 7.652 7.652 7.809 -0.158 RESID 57 (V): N 120.809 120.809 119.076 1.733 RESID 57 (V): HA 3.753 3.753 3.680 0.073 RESID 57 (V): C 178.174 178.174 177.838 0.336 RESID 57 (V): CA 66.226 66.226 66.330 -0.104 RESID 57 (V): CB 31.424 31.424 31.367 0.056 RESID 57 (V): H 7.583 7.583 7.762 -0.179 RESID 58 (F): N 118.864 118.864 119.557 -0.693 RESID 58 (F): HA 4.521 4.521 4.173 0.348 RESID 58 (F): C 179.187 179.187 177.606 1.581 RESID 58 (F): CA 59.849 59.849 61.123 -1.274 RESID 58 (F): CB 37.753 37.753 37.891 -0.138 RESID 58 (F): H 8.871 8.871 8.010 0.861 RESID 59 (D): N 119.714 119.714 119.446 0.268 RESID 59 (D): HA 4.444 4.444 4.467 -0.023 RESID 59 (D): C 180.066 180.066 178.599 1.467 RESID 59 (D): CA 57.201 57.201 57.290 -0.089 RESID 59 (D): CB 39.713 39.713 40.345 -0.632 RESID 59 (D): H 9.157 9.157 8.468 0.689 RESID 60 (A): N 124.290 124.290 122.089 2.201 RESID 60 (A): HA 4.087 4.087 4.000 0.087 RESID 60 (A): C 179.389 179.389 178.872 0.517 RESID 60 (A): CA 54.760 54.760 54.243 0.517 RESID 60 (A): CB 18.025 18.025 18.675 -0.651 RESID 60 (A): H 7.742 7.742 7.619 0.123 RESID 61 (E): N 114.493 114.493 115.788 -1.295 RESID 61 (E): HA 4.259 4.259 4.141 0.118 RESID 61 (E): C 175.970 175.970 176.247 -0.277 RESID 61 (E): CA 55.049 55.049 56.384 -1.335 RESID 61 (E): CB 29.724 29.724 30.008 -0.284 RESID 61 (E): H 7.908 7.908 7.727 0.181 RESID 62 (H): N 115.130 115.130 113.219 1.911 RESID 62 (H): HA 4.264 4.264 4.277 -0.013 RESID 62 (H): C 173.916 173.916 174.116 -0.200 RESID 62 (H): CA 56.531 56.531 56.925 -0.394 RESID 62 (H): CB 26.039 26.039 26.997 -0.958 RESID 62 (H): H 7.830 7.830 7.414 0.416 RESID 63 (D): N 118.507 118.507 119.947 -1.440 RESID 63 (D): HA 4.854 4.854 4.756 0.098 RESID 63 (D): C 176.143 176.143 176.427 -0.284 RESID 63 (D): CA 52.127 52.127 53.161 -1.034 RESID 63 (D): CB 40.068 40.068 40.772 -0.704 RESID 63 (D): H 8.521 8.521 8.235 0.286 RESID 64 (T): N 119.037 119.037 120.088 -1.051 RESID 64 (T): HA 3.869 3.869 3.984 -0.115 RESID 64 (T): C 176.814 176.814 175.425 1.389 RESID 64 (T): CA 65.198 65.198 65.325 -0.127 RESID 64 (T): CB 68.315 68.315 68.952 -0.637 RESID 64 (T): H 7.907 7.907 7.799 0.108 RESID 65 (D): N 122.892 122.892 120.772 2.120 RESID 65 (D): HA 4.287 4.287 4.242 0.045 RESID 65 (D): C 178.326 178.326 178.408 -0.082 RESID 65 (D): CA 57.350 57.350 58.218 -0.868 RESID 65 (D): CB 41.121 41.121 40.042 1.079 RESID 65 (D): H 8.375 8.375 8.311 0.064 RESID 66 (G): N 109.334 109.334 106.765 2.569 RESID 66 (G): C 175.861 175.861 175.165 0.696 RESID 66 (G): CA 46.136 46.136 45.907 0.229 RESID 66 (G): H 8.234 8.234 7.953 0.281 RESID 67 (A): N 122.888 122.888 125.023 -2.135 RESID 67 (A): HA 3.892 3.892 4.056 -0.164 RESID 67 (A): C 179.384 179.384 179.605 -0.221 RESID 67 (A): CA 55.960 55.960 54.811 1.149 RESID 67 (A): CB 18.611 18.611 18.523 0.088 RESID 67 (A): H 7.949 7.949 7.685 0.264 RESID 68 (R): N 118.221 118.221 117.773 0.448 RESID 68 (R): HA 3.993 3.993 3.994 -0.001 RESID 68 (R): C 179.355 179.355 178.672 0.683 RESID 68 (R): CA 59.234 59.234 59.285 -0.051 RESID 68 (R): CB 29.799 29.799 30.080 -0.281 RESID 68 (R): H 7.917 7.917 8.179 -0.262 RESID 69 (R): N 120.551 120.551 119.969 0.582 RESID 69 (R): HA 3.923 3.923 3.968 -0.045 RESID 69 (R): C 179.120 179.120 178.017 1.103 RESID 69 (R): CA 59.310 59.310 59.196 0.114 RESID 69 (R): CB 29.189 29.189 29.865 -0.676 RESID 69 (R): H 7.749 7.749 7.739 0.010 RESID 70 (A): N 121.098 121.098 120.872 0.226 RESID 70 (A): HA 4.016 4.016 4.357 -0.341 RESID 70 (A): C 178.438 178.438 179.405 -0.967 RESID 70 (A): CA 55.536 55.536 54.817 0.719 RESID 70 (A): CB 17.216 17.216 18.361 -1.145 RESID 70 (A): H 8.245 8.245 8.153 0.092 RESID 71 (A): N 119.333 119.333 120.772 -1.439 RESID 71 (A): HA 4.047 4.047 4.120 -0.073 RESID 71 (A): C 180.219 180.219 179.028 1.191 RESID 71 (A): CA 55.083 55.083 54.903 0.180 RESID 71 (A): CB 18.198 18.198 18.233 -0.035 RESID 71 (A): H 8.565 8.565 7.845 0.720 RESID 72 (K): N 121.188 121.188 119.581 1.607 RESID 72 (K): HA 4.107 4.107 4.113 -0.006 RESID 72 (K): C 179.155 179.155 178.729 0.426 RESID 72 (K): CA 59.271 59.271 58.955 0.316 RESID 72 (K): CB 31.786 31.786 32.206 -0.420 RESID 72 (K): H 8.108 8.108 8.083 0.025 RESID 73 (S): N 116.976 116.976 116.086 0.890 RESID 73 (S): HA 3.957 3.957 4.043 -0.086 RESID 73 (S): C 176.394 176.394 176.729 -0.335 RESID 73 (S): CA 62.753 62.753 61.473 1.280 RESID 73 (S): CB 60.718 60.718 62.278 -1.560 RESID 73 (S): H 8.057 8.057 7.785 0.272 RESID 74 (L): N 123.741 123.741 122.549 1.192 RESID 74 (L): HA 3.831 3.831 3.911 -0.080 RESID 74 (L): C 176.704 176.704 178.392 -1.688 RESID 74 (L): CA 58.545 58.545 58.125 0.420 RESID 74 (L): CB 41.862 41.862 41.767 0.095 RESID 74 (L): H 8.341 8.341 7.903 0.438 RESID 75 (S): N 113.508 113.508 115.347 -1.839 RESID 75 (S): HA 4.277 4.277 4.303 -0.026 RESID 75 (S): C 177.668 177.668 177.021 0.647 RESID 75 (S): CA 61.926 61.926 61.903 0.023 RESID 75 (S): CB 62.702 62.702 62.464 0.238 RESID 75 (S): H 8.055 8.055 7.957 0.098 RESID 76 (E): N 119.999 119.999 120.486 -0.487 RESID 76 (E): HA 4.041 4.041 4.143 -0.102 RESID 76 (E): C 178.836 178.836 178.799 0.037 RESID 76 (E): CA 58.928 58.928 58.683 0.245 RESID 76 (E): CB 29.684 29.684 29.082 0.602 RESID 76 (E): H 7.874 7.874 7.992 -0.118 RESID 77 (A): N 123.551 123.551 123.366 0.185 RESID 77 (A): HA 4.242 4.242 4.134 0.108 RESID 77 (A): C 180.005 180.005 179.768 0.237 RESID 77 (A): CA 55.031 55.031 54.812 0.219 RESID 77 (A): CB 18.237 18.237 18.473 -0.236 RESID 77 (A): H 8.043 8.043 7.707 0.336 RESID 78 (Y): N 116.371 116.371 117.603 -1.232 RESID 78 (Y): HA 4.418 4.418 4.177 0.241 RESID 78 (Y): C 178.901 178.901 178.691 0.210 RESID 78 (Y): CA 60.302 60.302 61.447 -1.145 RESID 78 (Y): CB 37.416 37.416 37.699 -0.283 RESID 78 (Y): H 8.699 8.699 8.305 0.394 RESID 79 (Q): N 116.649 116.649 118.620 -1.971 RESID 79 (Q): HA 4.212 4.212 4.083 0.129 RESID 79 (Q): C 177.778 177.778 178.309 -0.531 RESID 79 (Q): CA 57.922 57.922 58.990 -1.068 RESID 79 (Q): CB 28.659 28.659 28.603 0.056 RESID 79 (Q): H 7.667 7.667 7.843 -0.176 RESID 80 (K): N 118.855 118.855 117.825 1.030 RESID 80 (K): HA 4.293 4.293 4.143 0.150 RESID 80 (K): C 178.038 178.038 178.211 -0.173 RESID 80 (K): CA 57.474 57.474 58.477 -1.002 RESID 80 (K): CB 32.816 32.816 32.423 0.393 RESID 80 (K): H 7.766 7.766 7.505 0.261 RESID 81 (V): N 117.863 117.863 117.679 0.184 RESID 81 (V): HA 4.076 4.076 3.878 0.198 RESID 81 (V): C 176.805 176.805 177.023 -0.218 RESID 81 (V): CA 63.409 63.409 64.919 -1.510 RESID 81 (V): CB 32.423 32.423 32.221 0.202 RESID 81 (V): H 7.821 7.821 7.869 -0.048 RESID 82 (E): N 122.552 122.552 118.745 3.807 RESID 82 (E): HA 4.277 4.277 4.546 -0.269 RESID 82 (E): C 177.559 177.559 177.432 0.127 RESID 82 (E): CA 57.300 57.300 55.760 1.540 RESID 82 (E): CB 29.927 29.927 30.618 -0.691 RESID 82 (E): H 8.329 8.329 7.858 0.471 RESID 83 (G): N 109.040 109.040 108.961 0.079 RESID 83 (G): C 174.590 174.590 173.903 0.687 RESID 83 (G): CA 45.530 45.530 44.996 0.534 RESID 83 (G): H 8.309 8.309 8.546 -0.237 RESID 84 (S): N 115.258 115.258 120.173 -4.915 RESID 84 (S): HA 4.495 4.495 4.538 -0.043 RESID 84 (S): C 175.217 175.217 174.417 0.800 RESID 84 (S): CA 58.580 58.580 57.476 1.104 RESID 84 (S): CB 63.827 63.827 63.472 0.355 RESID 84 (S): H 8.180 8.180 7.741 0.439 RESID 85 (G): N 110.681 110.681 111.370 -0.689 RESID 85 (G): C 174.063 174.063 174.609 -0.546 RESID 85 (G): CA 45.395 45.395 44.773 0.622 RESID 85 (G): H 8.472 8.472 8.303 0.169 RESID 86 (D): N 120.537 120.537 124.436 -3.899 RESID 86 (D): HA 4.597 4.597 4.648 -0.051 RESID 86 (D): C 176.761 176.761 175.879 0.882 RESID 86 (D): CA 54.451 54.451 54.370 0.081 RESID 86 (D): CB 41.069 41.069 39.554 1.515 RESID 86 (D): H 8.272 8.272 8.513 -0.241 RESID 87 (K): N 121.608 121.608 120.421 1.187 RESID 87 (K): HA 4.246 4.246 4.534 -0.288 RESID 87 (K): C 177.342 177.342 177.616 -0.274 RESID 87 (K): CA 56.545 56.545 55.117 1.428 RESID 87 (K): CB 32.302 32.302 34.222 -1.920 RESID 87 (K): H 8.344 8.344 7.878 0.466 RESID 88 (G): N 108.711 108.711 109.486 -0.775 RESID 88 (G): C 174.216 174.216 174.003 0.213 RESID 88 (G): CA 45.339 45.339 45.762 -0.423 RESID 88 (G): H 8.449 8.449 8.444 0.005 RESID 89 (K): N 120.508 120.508 121.562 -1.054 RESID 89 (K): HA 4.266 4.266 4.414 -0.148 RESID 89 (K): C 176.464 176.464 174.894 1.570 RESID 89 (K): CA 56.214 56.214 55.440 0.774 RESID 89 (K): CB 32.824 32.824 35.520 -2.696 RESID 89 (K): H 7.958 7.958 8.056 -0.098 RESID 90 (I): N 121.127 121.127 120.332 0.795 RESID 90 (I): HA 4.091 4.091 4.353 -0.262 RESID 90 (I): C 175.896 175.896 174.314 1.582 RESID 90 (I): CA 61.022 61.022 60.837 0.184 RESID 90 (I): CB 38.488 38.488 38.092 0.396 RESID 90 (I): H 8.005 8.005 7.938 0.067 RESID 91 (F): N 123.843 123.843 125.737 -1.894 RESID 91 (F): HA 4.615 4.615 4.777 -0.162 RESID 91 (F): C 175.327 175.327 176.043 -0.716 RESID 91 (F): CA 57.565 57.565 56.945 0.620 RESID 91 (F): CB 39.457 39.457 40.233 -0.777 RESID 91 (F): H 8.283 8.283 8.385 -0.102 RESID 92 (Q): N 122.349 122.349 123.476 -1.127 RESID 92 (Q): HA 4.296 4.296 4.385 -0.089 RESID 92 (Q): C 175.338 175.338 175.819 -0.481 RESID 92 (Q): CA 55.492 55.492 55.804 -0.312 RESID 92 (Q): CB 29.708 29.708 29.339 0.369 RESID 92 (Q): H 8.212 8.212 8.553 -0.341 RESID 93 (K): N 123.137 123.137 123.373 -0.236 RESID 93 (K): HA 4.250 4.250 4.255 -0.005 RESID 93 (K): C 176.492 176.492 177.096 -0.604 RESID 93 (K): CA 56.272 56.272 56.459 -0.187 RESID 93 (K): CB 33.055 33.055 32.525 0.530 RESID 93 (K): H 8.364 8.364 8.270 0.094 RESID 94 (E): N 122.671 122.671 123.738 -1.067 RESID 94 (E): HA 4.246 4.246 4.282 -0.036 RESID 94 (E): C 177.008 177.008 177.323 -0.315 RESID 94 (E): CA 56.848 56.848 56.396 0.452 RESID 94 (E): CB 30.054 30.054 28.879 1.175 RESID 94 (E): H 8.571 8.571 8.609 -0.038 RESID 95 (G): N 110.337 110.337 115.208 -4.871 RESID 95 (G): C 174.070 174.070 174.130 -0.060 RESID 95 (G): CA 45.191 45.191 45.418 -0.227 RESID 95 (G): H 8.490 8.490 8.549 -0.059 RESID 96 (E): N 120.183 120.183 121.243 -1.060 RESID 96 (E): HA 4.339 4.339 4.330 0.009 RESID 96 (E): C 176.463 176.463 175.834 0.629 RESID 96 (E): CA 56.204 56.204 56.298 -0.094 RESID 96 (E): CB 30.433 30.433 30.044 0.389 RESID 96 (E): H 8.142 8.142 8.088 0.054 RESID 97 (S): N 116.979 116.979 122.503 -5.524 RESID 97 (S): HA 4.472 4.472 4.705 -0.233 RESID 97 (S): C 174.162 174.162 173.996 0.166 RESID 97 (S): CA 58.070 58.070 57.484 0.586 RESID 97 (S): CB 63.710 63.710 63.649 0.061 RESID 97 (S): H 8.381 8.381 8.742 -0.361 RESID 98 (I): N 122.626 122.626 127.788 -5.162 RESID 98 (I): HA 4.201 4.201 4.202 -0.001 RESID 98 (I): C 175.921 175.921 175.129 0.792 RESID 98 (I): CA 60.947 60.947 60.956 -0.009 RESID 98 (I): CB 38.616 38.616 37.395 1.221 RESID 98 (I): H 8.216 8.216 8.751 -0.535 RESID 99 (L): N 126.765 126.765 130.778 -4.013 RESID 99 (L): HA 4.399 4.399 4.635 -0.236 RESID 99 (L): C 176.093 176.093 176.273 -0.180 RESID 99 (L): CA 54.853 54.853 54.351 0.502 RESID 99 (L): CB 42.135 42.135 41.840 0.295 RESID 99 (L): H 8.326 8.326 8.453 -0.127 N HA C CA CB H RESID 3 (S): 1.512 0.187 -1.747 -0.306 -0.556 0.544 RESID 4 (P): ----- 0.184 -0.242 -0.022 0.164 ----- RESID 5 (D): -0.996 0.007 0.382 -1.601 0.588 -0.442 RESID 6 (E): 2.854 -0.086 -0.149 0.111 0.369 0.147 RESID 7 (N): 0.720 -0.249 -0.839 -0.336 -1.898 0.379 RESID 8 (I): -1.099 -0.059 ----- 0.751 -0.352 0.336 RESID 9 (A): 0.535 0.228 1.484 -0.229 -0.263 -0.406 RESID 10 (K): -0.778 0.017 1.050 0.138 -0.499 0.149 RESID 11 (F): 3.675 0.385 0.018 -0.790 0.674 0.211 RESID 12 (E): 1.238 -0.054 0.528 0.300 0.333 0.959 RESID 13 (K): 1.226 0.034 0.105 -0.028 -0.117 -0.003 RESID 14 (A): 0.912 0.019 0.993 -0.132 -0.386 0.200 RESID 15 (Y): ----- -0.308 -1.869 1.073 -0.759 0.892 RESID 16 (K): 0.927 0.181 -0.025 0.021 0.324 -0.091 RESID 17 (K): -0.398 -0.186 ----- -0.227 -0.145 0.220 RESID 18 (A): -0.847 0.285 0.315 -1.114 0.579 -0.050 RESID 19 (E): 2.043 0.312 1.189 0.582 0.383 0.799 RESID 20 (E): 1.702 -0.042 -0.382 0.290 -0.155 0.031 RESID 21 (L): 0.347 0.013 0.271 -0.446 -0.330 -0.008 RESID 22 (N): 4.792 -0.111 -0.367 -0.176 0.959 0.284 RESID 23 (Q): -0.591 0.201 0.195 -1.276 0.988 0.329 RESID 24 (G): -0.507 ----- -0.091 0.529 ----- 0.107 RESID 25 (E): -1.080 0.097 -2.365 0.431 -0.323 0.957 RESID 26 (L): ----- 0.032 1.536 -0.639 -0.762 -0.573 RESID 27 (M): 2.409 -0.311 ----- -0.043 2.014 0.061 RESID 28 (G): -0.017 ----- -0.600 1.127 ----- 0.079 RESID 29 (R): -1.490 -0.013 -0.401 0.632 0.254 0.665 RESID 30 (A): -1.567 0.151 -0.230 0.761 -0.057 -0.031 RESID 31 (L): -2.281 0.178 -0.431 0.363 0.722 0.286 RESID 32 (Y): -1.344 -0.197 -1.313 -0.006 0.052 0.051 RESID 33 (N): -0.475 -0.109 0.721 -0.112 -1.363 0.374 RESID 34 (I): 1.155 -0.279 0.152 1.154 0.708 0.354 RESID 35 (G): -0.534 ----- -0.625 1.839 ----- 0.001 RESID 36 (L): -1.682 0.118 1.628 0.245 0.207 0.384 RESID 37 (E): 1.249 0.092 0.136 -0.544 0.878 -0.114 RESID 38 (K): 0.393 -0.118 0.278 -0.633 -1.124 0.650 RESID 39 (N): 1.094 -0.301 1.852 0.594 -0.012 0.275 RESID 40 (K): 2.297 -0.035 -0.088 0.858 0.073 0.187 RESID 41 (M): -0.838 0.081 -1.059 -1.340 0.873 -0.178 RESID 42 (G): 1.022 ----- 0.171 0.271 ----- 0.466 RESID 43 (K): 1.710 0.236 0.496 -1.501 -0.670 0.107 RESID 44 (V): -0.007 -0.129 -0.425 0.389 0.271 -0.324 RESID 45 (K): -0.279 0.099 1.164 -0.150 -0.698 -0.213 RESID 46 (E): -1.148 0.046 0.078 0.563 0.622 -0.308 RESID 47 (A): -0.914 -0.154 -0.841 0.863 0.056 0.516 RESID 48 (I): -2.433 -0.130 -1.124 0.717 0.871 0.291 RESID 49 (E): -2.168 0.035 0.167 0.068 0.106 -0.379 RESID 50 (Y): -1.925 -0.401 0.304 3.094 -0.766 0.041 RESID 51 (F): 1.141 0.281 0.702 -1.067 -0.256 0.839 RESID 52 (L): -0.528 0.182 1.331 -0.221 0.703 0.238 RESID 53 (R): 0.424 -0.000 0.600 -0.054 1.526 0.072 RESID 54 (A): -0.318 -0.052 -1.275 -0.244 -0.713 0.673 RESID 55 (K): -1.637 -0.431 -1.652 1.066 0.185 0.623 RESID 56 (K): -2.833 -0.063 0.822 0.316 0.106 -0.158 RESID 57 (V): 1.733 0.073 0.336 -0.104 0.056 -0.179 RESID 58 (F): -0.693 0.348 1.581 -1.274 -0.138 0.861 RESID 59 (D): 0.268 -0.023 1.467 -0.089 -0.632 0.689 RESID 60 (A): 2.201 0.087 0.517 0.517 -0.651 0.123 RESID 61 (E): -1.295 0.118 -0.277 -1.335 -0.284 0.181 RESID 62 (H): 1.911 -0.013 -0.200 -0.394 -0.958 0.416 RESID 63 (D): -1.440 0.098 -0.284 -1.034 -0.704 0.286 RESID 64 (T): -1.051 -0.115 1.389 -0.127 -0.637 0.108 RESID 65 (D): 2.120 0.045 -0.082 -0.868 1.079 0.064 RESID 66 (G): 2.569 ----- 0.696 0.229 ----- 0.281 RESID 67 (A): -2.135 -0.164 -0.221 1.149 0.088 0.264 RESID 68 (R): 0.448 -0.001 0.683 -0.051 -0.281 -0.262 RESID 69 (R): 0.582 -0.045 1.103 0.114 -0.676 0.010 RESID 70 (A): 0.226 -0.341 -0.967 0.719 -1.145 0.092 RESID 71 (A): -1.439 -0.073 1.191 0.180 -0.035 0.720 RESID 72 (K): 1.607 -0.006 0.426 0.316 -0.420 0.025 RESID 73 (S): 0.890 -0.086 -0.335 1.280 -1.560 0.272 RESID 74 (L): 1.192 -0.080 -1.688 0.420 0.095 0.438 RESID 75 (S): -1.839 -0.026 0.647 0.023 0.238 0.098 RESID 76 (E): -0.487 -0.102 0.037 0.245 0.602 -0.118 RESID 77 (A): 0.185 0.108 0.237 0.219 -0.236 0.336 RESID 78 (Y): -1.232 0.241 0.210 -1.145 -0.283 0.394 RESID 79 (Q): -1.971 0.129 -0.531 -1.068 0.056 -0.176 RESID 80 (K): 1.030 0.150 -0.173 -1.002 0.393 0.261 RESID 81 (V): 0.184 0.198 -0.218 -1.510 0.202 -0.048 RESID 82 (E): 3.807 -0.269 0.127 1.540 -0.691 0.471 RESID 83 (G): 0.079 ----- 0.687 0.534 ----- -0.237 RESID 84 (S): -4.915 -0.043 0.800 1.104 0.355 0.439 RESID 85 (G): -0.689 ----- -0.546 0.622 ----- 0.169 RESID 86 (D): -3.899 -0.051 0.882 0.081 1.515 -0.241 RESID 87 (K): 1.187 -0.288 -0.274 1.428 -1.920 0.466 RESID 88 (G): -0.775 ----- 0.213 -0.423 ----- 0.005 RESID 89 (K): -1.054 -0.148 1.570 0.774 -2.696 -0.098 RESID 90 (I): 0.795 -0.262 1.582 0.184 0.396 0.067 RESID 91 (F): -1.894 -0.162 -0.716 0.620 -0.777 -0.102 RESID 92 (Q): -1.127 -0.089 -0.481 -0.312 0.369 -0.341 RESID 93 (K): -0.236 -0.005 -0.604 -0.187 0.530 0.094 RESID 94 (E): -1.067 -0.036 -0.315 0.452 1.175 -0.038 RESID 95 (G): -4.871 ----- -0.060 -0.227 ----- -0.059 RESID 96 (E): -1.060 0.009 0.629 -0.094 0.389 0.054 RESID 97 (S): -5.524 -0.233 0.166 0.586 0.061 -0.361 RESID 98 (I): -5.162 -0.001 0.792 -0.009 1.221 -0.535 RESID 99 (L): -4.013 -0.236 -0.180 0.502 0.295 -0.127 DATA CS_STAT_INFO N RMS: 1.906 ppm Count: 94 Average Difference: 0.236 +/- 1.902 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 108 Average Difference: 0.007 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 95 Average Difference: -0.106 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 0.786 ppm Count: 98 Average Difference: -0.087 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 0.775 ppm Count: 88 Average Difference: 0.025 +/- 0.779 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 96 Average Difference: -0.159 +/- 0.339 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 174.239 -0.348 RESID 2 (G): CA 44.831 44.831 44.530 0.301 RESID 3 (S): N 117.545 117.545 118.375 -0.830 RESID 3 (S): HA 4.799 4.799 4.632 0.167 RESID 3 (S): C 173.162 173.162 174.079 -0.917 RESID 3 (S): CA 56.530 56.530 57.035 -0.505 RESID 3 (S): CB 63.002 63.002 63.654 -0.652 RESID 3 (S): H 8.428 8.428 8.402 0.026 RESID 4 (P): HA 4.644 4.644 4.284 0.360 RESID 4 (P): C 178.093 178.093 177.361 0.732 RESID 4 (P): CA 65.378 65.378 65.057 0.321 RESID 4 (P): CB 31.965 31.965 31.834 0.131 RESID 5 (D): N 115.270 115.270 116.141 -0.871 RESID 5 (D): HA 4.353 4.353 4.313 0.040 RESID 5 (D): C 178.915 178.915 178.424 0.491 RESID 5 (D): CA 56.796 56.796 57.759 -0.963 RESID 5 (D): CB 40.690 40.690 40.171 0.519 RESID 5 (D): H 8.233 8.233 8.929 -0.696 RESID 6 (E): N 121.390 121.390 119.600 1.790 RESID 6 (E): HA 4.027 4.027 4.063 -0.036 RESID 6 (E): C 178.836 178.836 178.838 -0.002 RESID 6 (E): CA 58.594 58.594 58.750 -0.156 RESID 6 (E): CB 29.641 29.641 29.515 0.126 RESID 6 (E): H 7.770 7.770 7.737 0.033 RESID 7 (N): N 119.966 119.966 118.838 1.128 RESID 7 (N): HA 4.155 4.155 4.270 -0.115 RESID 7 (N): C 176.723 176.723 177.530 -0.807 RESID 7 (N): CA 55.007 55.007 55.767 -0.760 RESID 7 (N): CB 36.627 36.627 37.960 -1.333 RESID 7 (N): H 8.378 8.378 7.519 0.859 RESID 8 (I): N 119.915 119.915 121.000 -1.085 RESID 8 (I): HA 3.608 3.608 3.664 -0.056 RESID 8 (I): CA 66.495 66.495 65.689 0.806 RESID 8 (I): CB 37.558 37.558 37.683 -0.125 RESID 8 (I): H 8.626 8.626 7.978 0.648 RESID 9 (A): N 121.268 121.268 120.911 0.357 RESID 9 (A): HA 4.235 4.235 3.946 0.289 RESID 9 (A): C 180.624 180.624 179.564 1.060 RESID 9 (A): CA 54.922 54.922 55.163 -0.241 RESID 9 (A): CB 17.710 17.710 18.013 -0.303 RESID 9 (A): H 7.597 7.597 7.558 0.039 RESID 10 (K): N 118.798 118.798 119.566 -0.768 RESID 10 (K): HA 4.011 4.011 3.907 0.104 RESID 10 (K): C 180.034 180.034 179.113 0.921 RESID 10 (K): CA 59.264 59.264 59.157 0.107 RESID 10 (K): CB 31.744 31.744 32.049 -0.305 RESID 10 (K): H 7.569 7.569 7.360 0.209 RESID 11 (F): N 121.394 121.394 117.666 3.728 RESID 11 (F): HA 4.728 4.728 4.349 0.379 RESID 11 (F): C 178.445 178.445 178.387 0.058 RESID 11 (F): CA 59.549 59.549 60.035 -0.486 RESID 11 (F): CB 39.001 39.001 38.292 0.709 RESID 11 (F): H 8.347 8.347 7.662 0.685 RESID 12 (E): N 121.864 121.864 120.267 1.597 RESID 12 (E): HA 4.127 4.127 4.087 0.040 RESID 12 (E): C 179.600 179.600 178.541 1.059 RESID 12 (E): CA 59.803 59.803 58.890 0.913 RESID 12 (E): CB 29.488 29.488 29.360 0.128 RESID 12 (E): H 9.184 9.184 8.361 0.823 RESID 13 (K): N 120.472 120.472 119.644 0.828 RESID 13 (K): HA 4.127 4.127 4.207 -0.080 RESID 13 (K): C 179.120 179.120 178.710 0.410 RESID 13 (K): CA 59.308 59.308 58.769 0.539 RESID 13 (K): CB 32.147 32.147 32.537 -0.390 RESID 13 (K): H 7.800 7.800 7.997 -0.197 RESID 14 (A): N 122.753 122.753 121.578 1.175 RESID 14 (A): HA 4.205 4.205 4.176 0.029 RESID 14 (A): C 180.640 180.640 179.647 0.993 RESID 14 (A): CA 54.756 54.756 54.775 -0.019 RESID 14 (A): CB 17.913 17.913 18.096 -0.183 RESID 14 (A): H 8.001 8.001 8.073 -0.072 RESID 15 (Y): HA 3.850 3.850 4.142 -0.292 RESID 15 (Y): C 175.898 175.898 177.652 -1.754 RESID 15 (Y): CA 62.008 62.008 61.656 0.352 RESID 15 (Y): CB 37.756 37.756 38.406 -0.650 RESID 15 (Y): H 8.906 8.906 8.020 0.886 RESID 16 (K): N 119.082 119.082 118.385 0.697 RESID 16 (K): HA 3.985 3.985 3.809 0.176 RESID 16 (K): C 179.068 179.068 178.563 0.505 RESID 16 (K): CA 58.622 58.622 59.853 -1.231 RESID 16 (K): CB 32.131 32.131 32.169 -0.038 RESID 16 (K): H 8.059 8.059 7.681 0.378 RESID 17 (K): N 119.708 119.708 120.334 -0.626 RESID 17 (K): HA 4.142 4.142 4.305 -0.163 RESID 17 (K): CA 57.951 57.951 59.219 -1.268 RESID 17 (K): CB 31.802 31.802 32.547 -0.745 RESID 17 (K): H 7.900 7.900 7.751 0.149 RESID 18 (A): N 120.860 120.860 121.415 -0.555 RESID 18 (A): HA 4.329 4.329 4.027 0.302 RESID 18 (A): C 179.572 179.572 179.046 0.526 RESID 18 (A): CA 54.110 54.110 55.130 -1.020 RESID 18 (A): CB 18.782 18.782 17.979 0.803 RESID 18 (A): H 7.854 7.854 8.033 -0.179 RESID 19 (E): N 120.904 120.904 118.989 1.915 RESID 19 (E): HA 4.240 4.240 3.868 0.372 RESID 19 (E): C 180.268 180.268 179.043 1.225 RESID 19 (E): CA 59.147 59.147 58.824 0.323 RESID 19 (E): CB 29.889 29.889 29.483 0.406 RESID 19 (E): H 8.690 8.690 7.807 0.883 RESID 20 (E): N 120.868 120.868 119.574 1.294 RESID 20 (E): HA 4.024 4.024 4.048 -0.024 RESID 20 (E): C 177.975 177.975 178.656 -0.681 RESID 20 (E): CA 58.935 58.935 58.645 0.290 RESID 20 (E): CB 29.549 29.549 29.621 -0.072 RESID 20 (E): H 7.898 7.898 7.627 0.271 RESID 21 (L): N 116.701 116.701 116.945 -0.244 RESID 21 (L): HA 4.351 4.351 4.225 0.126 RESID 21 (L): C 176.199 176.199 177.110 -0.911 RESID 21 (L): CA 54.158 54.158 55.172 -1.014 RESID 21 (L): CB 41.776 41.776 42.400 -0.624 RESID 21 (L): H 7.393 7.393 7.772 -0.379 RESID 22 (N): N 118.557 118.557 115.596 2.961 RESID 22 (N): HA 4.278 4.278 4.423 -0.145 RESID 22 (N): C 174.436 174.436 174.257 0.179 RESID 22 (N): CA 54.104 54.104 54.299 -0.195 RESID 22 (N): CB 37.364 37.364 37.416 -0.052 RESID 22 (N): H 7.994 7.994 7.759 0.235 RESID 23 (Q): N 118.344 118.344 118.297 0.047 RESID 23 (Q): HA 4.557 4.557 4.562 -0.005 RESID 23 (Q): C 176.685 176.685 176.604 0.081 RESID 23 (Q): CA 53.983 53.983 55.037 -1.054 RESID 23 (Q): CB 27.770 27.770 28.993 -1.223 RESID 23 (Q): H 8.378 8.378 7.831 0.547 RESID 24 (G): N 113.071 113.071 114.714 -1.643 RESID 24 (G): C 175.286 175.286 175.653 -0.367 RESID 24 (G): CA 47.823 47.823 46.511 1.312 RESID 24 (G): H 8.468 8.468 8.800 -0.332 RESID 25 (E): N 120.717 120.717 122.469 -1.752 RESID 25 (E): HA 4.124 4.124 4.166 -0.042 RESID 25 (E): C 176.495 176.495 178.890 -2.395 RESID 25 (E): CA 59.621 59.621 59.461 0.160 RESID 25 (E): CB 28.636 28.636 29.483 -0.847 RESID 25 (E): H 9.067 9.067 8.030 1.037 RESID 26 (L): HA 4.222 4.222 4.135 0.087 RESID 26 (L): C 180.590 180.590 179.175 1.415 RESID 26 (L): CA 56.882 56.882 57.532 -0.650 RESID 26 (L): CB 41.231 41.231 41.998 -0.767 RESID 26 (L): H 7.165 7.165 7.298 -0.133 RESID 27 (M): N 121.053 121.053 117.685 3.368 RESID 27 (M): HA 3.932 3.932 4.228 -0.296 RESID 27 (M): CA 59.980 59.980 59.764 0.216 RESID 27 (M): CB 34.537 34.537 32.347 2.189 RESID 27 (M): H 8.203 8.203 8.262 -0.059 RESID 28 (G): N 106.038 106.038 106.472 -0.434 RESID 28 (G): C 174.900 174.900 175.431 -0.531 RESID 28 (G): CA 47.672 47.672 46.376 1.296 RESID 28 (G): H 8.527 8.527 8.154 0.373 RESID 29 (R): N 120.201 120.201 121.568 -1.367 RESID 29 (R): HA 4.195 4.195 4.255 -0.060 RESID 29 (R): C 178.065 178.065 178.508 -0.443 RESID 29 (R): CA 59.974 59.974 59.271 0.703 RESID 29 (R): CB 30.416 30.416 30.194 0.222 RESID 29 (R): H 8.224 8.224 7.497 0.727 RESID 30 (A): N 121.394 121.394 123.114 -1.720 RESID 30 (A): HA 4.197 4.197 4.182 0.015 RESID 30 (A): C 179.433 179.433 179.676 -0.243 RESID 30 (A): CA 55.838 55.838 55.201 0.637 RESID 30 (A): CB 18.269 18.269 18.352 -0.083 RESID 30 (A): H 7.876 7.876 7.908 -0.032 RESID 31 (L): N 116.122 116.122 118.293 -2.171 RESID 31 (L): HA 4.003 4.003 3.903 0.100 RESID 31 (L): C 178.416 178.416 178.950 -0.534 RESID 31 (L): CA 57.921 57.921 57.497 0.424 RESID 31 (L): CB 42.463 42.463 41.769 0.694 RESID 31 (L): H 8.084 8.084 7.638 0.446 RESID 32 (Y): N 119.225 119.225 120.809 -1.584 RESID 32 (Y): HA 4.063 4.063 4.300 -0.237 RESID 32 (Y): C 176.310 176.310 177.538 -1.228 RESID 32 (Y): CA 61.992 61.992 61.808 0.184 RESID 32 (Y): CB 38.659 38.659 38.575 0.084 RESID 32 (Y): H 8.562 8.562 8.400 0.162 RESID 33 (N): N 116.880 116.880 117.122 -0.242 RESID 33 (N): HA 4.068 4.068 4.095 -0.027 RESID 33 (N): C 178.353 178.353 177.601 0.752 RESID 33 (N): CA 55.858 55.858 55.531 0.327 RESID 33 (N): CB 35.968 35.968 37.339 -1.371 RESID 33 (N): H 8.213 8.213 7.969 0.244 RESID 34 (I): N 121.401 121.401 120.787 0.614 RESID 34 (I): HA 3.300 3.300 3.593 -0.293 RESID 34 (I): C 177.867 177.867 177.670 0.197 RESID 34 (I): CA 66.528 66.528 65.556 0.972 RESID 34 (I): CB 37.839 37.839 37.207 0.632 RESID 34 (I): H 8.087 8.087 7.657 0.430 RESID 35 (G): N 107.275 107.275 107.602 -0.327 RESID 35 (G): C 175.048 175.048 175.700 -0.652 RESID 35 (G): CA 48.547 48.547 46.754 1.793 RESID 35 (G): H 7.922 7.922 7.759 0.163 RESID 36 (L): N 120.414 120.414 121.335 -0.921 RESID 36 (L): HA 4.048 4.048 4.077 -0.029 RESID 36 (L): C 180.804 180.804 179.651 1.153 RESID 36 (L): CA 58.063 58.063 57.534 0.529 RESID 36 (L): CB 41.701 41.701 41.417 0.284 RESID 36 (L): H 8.177 8.177 7.768 0.409 RESID 37 (E): N 120.083 120.083 120.165 -0.082 RESID 37 (E): HA 4.075 4.075 4.067 0.008 RESID 37 (E): C 179.517 179.517 178.905 0.612 RESID 37 (E): CA 58.603 58.603 59.016 -0.413 RESID 37 (E): CB 29.799 29.799 28.870 0.929 RESID 37 (E): H 7.750 7.750 7.876 -0.126 RESID 38 (K): N 118.263 118.263 118.419 -0.156 RESID 38 (K): HA 3.862 3.862 3.949 -0.087 RESID 38 (K): C 179.253 179.253 178.750 0.503 RESID 38 (K): CA 57.937 57.937 58.742 -0.805 RESID 38 (K): CB 30.769 30.769 31.839 -1.070 RESID 38 (K): H 8.550 8.550 7.968 0.582 RESID 39 (N): N 118.329 118.329 117.238 1.091 RESID 39 (N): HA 4.193 4.193 4.488 -0.295 RESID 39 (N): C 179.428 179.428 177.358 2.070 RESID 39 (N): CA 56.177 56.177 55.885 0.292 RESID 39 (N): CB 38.478 38.478 38.695 -0.217 RESID 39 (N): H 8.294 8.294 8.204 0.090 RESID 40 (K): N 121.176 121.176 118.074 3.102 RESID 40 (K): HA 4.047 4.047 4.153 -0.106 RESID 40 (K): C 178.229 178.229 177.849 0.380 RESID 40 (K): CA 59.471 59.471 58.271 1.200 RESID 40 (K): CB 32.427 32.427 32.089 0.338 RESID 40 (K): H 7.912 7.912 7.775 0.137 RESID 41 (M): N 114.548 114.548 116.216 -1.668 RESID 41 (M): HA 4.512 4.512 4.419 0.093 RESID 41 (M): C 175.915 175.915 177.111 -1.196 RESID 41 (M): CA 55.529 55.529 56.867 -1.338 RESID 41 (M): CB 34.022 34.022 33.484 0.538 RESID 41 (M): H 7.389 7.389 7.627 -0.238 RESID 42 (G): N 107.409 107.409 106.654 0.755 RESID 42 (G): C 175.041 175.041 174.937 0.104 RESID 42 (G): CA 45.335 45.335 45.342 -0.007 RESID 42 (G): H 7.929 7.929 7.756 0.173 RESID 43 (K): N 124.326 124.326 122.177 2.149 RESID 43 (K): HA 4.684 4.684 4.404 0.280 RESID 43 (K): C 176.514 176.514 176.344 0.170 RESID 43 (K): CA 53.791 53.791 54.709 -0.918 RESID 43 (K): CB 30.065 30.065 31.065 -1.000 RESID 43 (K): H 8.040 8.040 8.047 -0.007 RESID 44 (V): N 121.020 121.020 120.815 0.205 RESID 44 (V): HA 3.580 3.580 3.588 -0.008 RESID 44 (V): C 177.096 177.096 177.297 -0.201 RESID 44 (V): CA 66.166 66.166 66.213 -0.047 RESID 44 (V): CB 31.869 31.869 31.902 -0.033 RESID 44 (V): H 7.439 7.439 7.602 -0.163 RESID 45 (K): N 119.164 119.164 118.830 0.334 RESID 45 (K): HA 3.950 3.950 3.908 0.042 RESID 45 (K): C 179.726 179.726 178.710 1.016 RESID 45 (K): CA 60.153 60.153 59.873 0.280 RESID 45 (K): CB 31.446 31.446 31.787 -0.341 RESID 45 (K): H 8.427 8.427 8.604 -0.177 RESID 46 (E): N 118.446 118.446 119.248 -0.802 RESID 46 (E): HA 4.092 4.092 4.067 0.025 RESID 46 (E): C 178.490 178.490 178.512 -0.022 RESID 46 (E): CA 59.327 59.327 58.471 0.855 RESID 46 (E): CB 29.764 29.764 29.617 0.147 RESID 46 (E): H 7.867 7.867 7.645 0.222 RESID 47 (A): N 122.279 122.279 123.553 -1.274 RESID 47 (A): HA 3.513 3.513 3.693 -0.180 RESID 47 (A): C 178.065 178.065 179.050 -0.985 RESID 47 (A): CA 55.905 55.905 55.083 0.822 RESID 47 (A): CB 18.256 18.256 18.187 0.069 RESID 47 (A): H 8.315 8.315 7.604 0.711 RESID 48 (I): N 115.863 115.863 117.955 -2.092 RESID 48 (I): HA 3.401 3.401 3.553 -0.152 RESID 48 (I): C 176.808 176.808 177.968 -1.160 RESID 48 (I): CA 66.282 66.282 65.636 0.646 RESID 48 (I): CB 38.375 38.375 37.524 0.851 RESID 48 (I): H 8.077 8.077 7.876 0.201 RESID 49 (E): N 116.853 116.853 118.556 -1.703 RESID 49 (E): HA 3.920 3.920 3.893 0.027 RESID 49 (E): C 179.914 179.914 179.232 0.682 RESID 49 (E): CA 59.535 59.535 59.158 0.377 RESID 49 (E): CB 28.995 28.995 28.980 0.015 RESID 49 (E): H 7.175 7.175 7.797 -0.622 RESID 50 (Y): N 117.578 117.578 119.270 -1.692 RESID 50 (Y): HA 3.774 3.774 4.192 -0.418 RESID 50 (Y): C 178.462 178.462 178.484 -0.022 RESID 50 (Y): CA 64.368 64.368 61.252 3.115 RESID 50 (Y): CB 37.345 37.345 38.022 -0.677 RESID 50 (Y): H 7.676 7.676 7.792 -0.116 RESID 51 (F): N 119.480 119.480 118.445 1.035 RESID 51 (F): HA 4.711 4.711 4.484 0.227 RESID 51 (F): C 178.720 178.720 177.984 0.736 RESID 51 (F): CA 58.958 58.958 60.042 -1.084 RESID 51 (F): CB 37.771 37.771 38.139 -0.368 RESID 51 (F): H 9.013 9.013 8.246 0.767 RESID 52 (L): N 120.365 120.365 120.879 -0.514 RESID 52 (L): HA 4.093 4.093 4.014 0.079 RESID 52 (L): C 180.229 180.229 179.056 1.173 RESID 52 (L): CA 58.252 58.252 58.533 -0.281 RESID 52 (L): CB 42.160 42.160 41.550 0.610 RESID 52 (L): H 8.906 8.906 8.543 0.363 RESID 53 (R): N 119.294 119.294 118.820 0.474 RESID 53 (R): HA 3.929 3.929 3.993 -0.064 RESID 53 (R): C 179.087 179.087 178.506 0.581 RESID 53 (R): CA 59.580 59.580 59.638 -0.058 RESID 53 (R): CB 31.418 31.418 29.931 1.487 RESID 53 (R): H 7.846 7.846 8.307 -0.461 RESID 54 (A): N 121.351 121.351 122.027 -0.676 RESID 54 (A): HA 3.693 3.693 3.969 -0.276 RESID 54 (A): C 177.631 177.631 179.109 -1.478 RESID 54 (A): CA 55.115 55.115 55.305 -0.190 RESID 54 (A): CB 17.612 17.612 18.436 -0.824 RESID 54 (A): H 8.892 8.892 8.182 0.710 RESID 55 (K): N 117.135 117.135 118.621 -1.486 RESID 55 (K): HA 3.835 3.835 4.280 -0.445 RESID 55 (K): C 176.970 176.970 178.530 -1.560 RESID 55 (K): CA 60.725 60.725 59.593 1.132 RESID 55 (K): CB 32.602 32.602 32.429 0.173 RESID 55 (K): H 8.626 8.626 8.110 0.516 RESID 56 (K): N 116.695 116.695 120.005 -3.310 RESID 56 (K): HA 4.171 4.171 4.089 0.082 RESID 56 (K): C 180.037 180.037 179.072 0.965 RESID 56 (K): CA 59.606 59.606 59.568 0.038 RESID 56 (K): CB 32.349 32.349 32.406 -0.057 RESID 56 (K): H 7.652 7.652 7.856 -0.204 RESID 57 (V): N 120.809 120.809 118.607 2.202 RESID 57 (V): HA 3.753 3.753 3.679 0.074 RESID 57 (V): C 178.174 178.174 178.064 0.110 RESID 57 (V): CA 66.226 66.226 65.909 0.317 RESID 57 (V): CB 31.424 31.424 31.640 -0.216 RESID 57 (V): H 7.583 7.583 7.689 -0.106 RESID 58 (F): N 118.864 118.864 119.955 -1.091 RESID 58 (F): HA 4.521 4.521 4.242 0.279 RESID 58 (F): C 179.187 179.187 177.814 1.373 RESID 58 (F): CA 59.849 59.849 61.096 -1.246 RESID 58 (F): CB 37.753 37.753 38.076 -0.323 RESID 58 (F): H 8.871 8.871 8.014 0.857 RESID 59 (D): N 119.714 119.714 119.344 0.370 RESID 59 (D): HA 4.444 4.444 4.524 -0.080 RESID 59 (D): C 180.066 180.066 177.790 2.276 RESID 59 (D): CA 57.201 57.201 57.137 0.064 RESID 59 (D): CB 39.713 39.713 40.648 -0.935 RESID 59 (D): H 9.157 9.157 8.314 0.843 RESID 60 (A): N 124.290 124.290 121.358 2.932 RESID 60 (A): HA 4.087 4.087 4.045 0.042 RESID 60 (A): C 179.389 179.389 178.643 0.746 RESID 60 (A): CA 54.760 54.760 54.121 0.639 RESID 60 (A): CB 18.025 18.025 18.795 -0.770 RESID 60 (A): H 7.742 7.742 7.553 0.189 RESID 61 (E): N 114.493 114.493 115.280 -0.787 RESID 61 (E): HA 4.259 4.259 4.184 0.075 RESID 61 (E): C 175.970 175.970 176.766 -0.796 RESID 61 (E): CA 55.049 55.049 56.266 -1.217 RESID 61 (E): CB 29.724 29.724 30.195 -0.471 RESID 61 (E): H 7.908 7.908 7.626 0.282 RESID 62 (H): N 115.130 115.130 114.690 0.440 RESID 62 (H): HA 4.264 4.264 4.261 0.003 RESID 62 (H): C 173.916 173.916 173.837 0.079 RESID 62 (H): CA 56.531 56.531 56.702 -0.171 RESID 62 (H): CB 26.039 26.039 27.738 -1.699 RESID 62 (H): H 7.830 7.830 7.662 0.168 RESID 63 (D): N 118.507 118.507 119.409 -0.902 RESID 63 (D): HA 4.854 4.854 4.790 0.064 RESID 63 (D): C 176.143 176.143 176.365 -0.222 RESID 63 (D): CA 52.127 52.127 53.396 -1.269 RESID 63 (D): CB 40.068 40.068 40.889 -0.821 RESID 63 (D): H 8.521 8.521 8.245 0.276 RESID 64 (T): N 119.037 119.037 121.167 -2.130 RESID 64 (T): HA 3.869 3.869 4.000 -0.131 RESID 64 (T): C 176.814 176.814 175.487 1.327 RESID 64 (T): CA 65.198 65.198 65.237 -0.039 RESID 64 (T): CB 68.315 68.315 68.723 -0.408 RESID 64 (T): H 7.907 7.907 8.239 -0.332 RESID 65 (D): N 122.892 122.892 120.558 2.334 RESID 65 (D): HA 4.287 4.287 4.388 -0.101 RESID 65 (D): C 178.326 178.326 177.979 0.347 RESID 65 (D): CA 57.350 57.350 56.658 0.692 RESID 65 (D): CB 41.121 41.121 40.472 0.649 RESID 65 (D): H 8.375 8.375 8.232 0.143 RESID 66 (G): N 109.334 109.334 106.887 2.447 RESID 66 (G): C 175.861 175.861 175.008 0.853 RESID 66 (G): CA 46.136 46.136 45.641 0.495 RESID 66 (G): H 8.234 8.234 7.704 0.530 RESID 67 (A): N 122.888 122.888 125.074 -2.186 RESID 67 (A): HA 3.892 3.892 4.037 -0.145 RESID 67 (A): C 179.384 179.384 179.175 0.209 RESID 67 (A): CA 55.960 55.960 54.989 0.971 RESID 67 (A): CB 18.611 18.611 18.590 0.021 RESID 67 (A): H 7.949 7.949 7.729 0.220 RESID 68 (R): N 118.221 118.221 117.856 0.365 RESID 68 (R): HA 3.993 3.993 3.983 0.010 RESID 68 (R): C 179.355 179.355 178.290 1.065 RESID 68 (R): CA 59.234 59.234 58.968 0.266 RESID 68 (R): CB 29.799 29.799 29.700 0.099 RESID 68 (R): H 7.917 7.917 8.045 -0.128 RESID 69 (R): N 120.551 120.551 119.996 0.555 RESID 69 (R): HA 3.923 3.923 4.030 -0.107 RESID 69 (R): C 179.120 179.120 177.889 1.231 RESID 69 (R): CA 59.310 59.310 58.763 0.547 RESID 69 (R): CB 29.189 29.189 29.911 -0.722 RESID 69 (R): H 7.749 7.749 7.323 0.426 RESID 70 (A): N 121.098 121.098 121.368 -0.270 RESID 70 (A): HA 4.016 4.016 4.209 -0.193 RESID 70 (A): C 178.438 178.438 179.419 -0.981 RESID 70 (A): CA 55.536 55.536 54.756 0.780 RESID 70 (A): CB 17.216 17.216 18.308 -1.093 RESID 70 (A): H 8.245 8.245 7.966 0.279 RESID 71 (A): N 119.333 119.333 120.362 -1.029 RESID 71 (A): HA 4.047 4.047 4.158 -0.111 RESID 71 (A): C 180.219 180.219 179.269 0.950 RESID 71 (A): CA 55.083 55.083 54.705 0.378 RESID 71 (A): CB 18.198 18.198 18.360 -0.162 RESID 71 (A): H 8.565 8.565 7.989 0.576 RESID 72 (K): N 121.188 121.188 120.065 1.123 RESID 72 (K): HA 4.107 4.107 4.057 0.050 RESID 72 (K): C 179.155 179.155 178.656 0.499 RESID 72 (K): CA 59.271 59.271 58.654 0.617 RESID 72 (K): CB 31.786 31.786 31.917 -0.131 RESID 72 (K): H 8.108 8.108 7.806 0.302 RESID 73 (S): N 116.976 116.976 115.465 1.511 RESID 73 (S): HA 3.957 3.957 4.110 -0.153 RESID 73 (S): C 176.394 176.394 176.334 0.060 RESID 73 (S): CA 62.753 62.753 61.157 1.596 RESID 73 (S): CB 60.718 60.718 62.295 -1.577 RESID 73 (S): H 8.057 8.057 7.847 0.210 RESID 74 (L): N 123.741 123.741 123.395 0.346 RESID 74 (L): HA 3.831 3.831 4.037 -0.206 RESID 74 (L): C 176.704 176.704 178.733 -2.029 RESID 74 (L): CA 58.545 58.545 58.512 0.033 RESID 74 (L): CB 41.862 41.862 41.934 -0.073 RESID 74 (L): H 8.341 8.341 7.762 0.579 RESID 75 (S): N 113.508 113.508 114.715 -1.207 RESID 75 (S): HA 4.277 4.277 4.196 0.081 RESID 75 (S): C 177.668 177.668 176.460 1.208 RESID 75 (S): CA 61.926 61.926 62.333 -0.407 RESID 75 (S): CB 62.702 62.702 62.926 -0.224 RESID 75 (S): H 8.055 8.055 8.133 -0.078 RESID 76 (E): N 119.999 119.999 121.578 -1.579 RESID 76 (E): HA 4.041 4.041 4.368 -0.327 RESID 76 (E): C 178.836 178.836 178.608 0.228 RESID 76 (E): CA 58.928 58.928 59.112 -0.184 RESID 76 (E): CB 29.684 29.684 29.717 -0.033 RESID 76 (E): H 7.874 7.874 7.901 -0.027 RESID 77 (A): N 123.551 123.551 122.618 0.933 RESID 77 (A): HA 4.242 4.242 4.270 -0.028 RESID 77 (A): C 180.005 180.005 180.244 -0.239 RESID 77 (A): CA 55.031 55.031 54.716 0.315 RESID 77 (A): CB 18.237 18.237 18.620 -0.383 RESID 77 (A): H 8.043 8.043 7.745 0.298 RESID 78 (Y): N 116.371 116.371 118.688 -2.317 RESID 78 (Y): HA 4.418 4.418 4.164 0.254 RESID 78 (Y): C 178.901 178.901 178.251 0.650 RESID 78 (Y): CA 60.302 60.302 61.822 -1.520 RESID 78 (Y): CB 37.416 37.416 37.668 -0.252 RESID 78 (Y): H 8.699 8.699 8.485 0.214 RESID 79 (Q): N 116.649 116.649 118.858 -2.209 RESID 79 (Q): HA 4.212 4.212 3.982 0.230 RESID 79 (Q): C 177.778 177.778 177.876 -0.098 RESID 79 (Q): CA 57.922 57.922 59.203 -1.281 RESID 79 (Q): CB 28.659 28.659 28.468 0.191 RESID 79 (Q): H 7.667 7.667 7.950 -0.283 RESID 80 (K): N 118.855 118.855 116.761 2.094 RESID 80 (K): HA 4.293 4.293 4.108 0.185 RESID 80 (K): C 178.038 178.038 177.692 0.346 RESID 80 (K): CA 57.474 57.474 58.452 -0.978 RESID 80 (K): CB 32.816 32.816 32.215 0.601 RESID 80 (K): H 7.766 7.766 7.587 0.179 RESID 81 (V): N 117.863 117.863 117.189 0.674 RESID 81 (V): HA 4.076 4.076 3.813 0.263 RESID 81 (V): C 176.805 176.805 177.410 -0.605 RESID 81 (V): CA 63.409 63.409 65.236 -1.827 RESID 81 (V): CB 32.423 32.423 32.271 0.152 RESID 81 (V): H 7.821 7.821 7.368 0.453 RESID 82 (E): N 122.552 122.552 120.604 1.948 RESID 82 (E): HA 4.277 4.277 4.236 0.041 RESID 82 (E): C 177.559 177.559 176.073 1.486 RESID 82 (E): CA 57.300 57.300 56.667 0.633 RESID 82 (E): CB 29.927 29.927 28.181 1.746 RESID 82 (E): H 8.329 8.329 8.169 0.160 RESID 83 (G): N 109.040 109.040 112.489 -3.449 RESID 83 (G): C 174.590 174.590 173.428 1.162 RESID 83 (G): CA 45.530 45.530 45.701 -0.171 RESID 83 (G): H 8.309 8.309 8.044 0.265 RESID 84 (S): N 115.258 115.258 115.947 -0.689 RESID 84 (S): HA 4.495 4.495 4.519 -0.024 RESID 84 (S): C 175.217 175.217 174.669 0.548 RESID 84 (S): CA 58.580 58.580 58.705 -0.125 RESID 84 (S): CB 63.827 63.827 64.630 -0.803 RESID 84 (S): H 8.180 8.180 8.606 -0.426 RESID 85 (G): N 110.681 110.681 111.064 -0.383 RESID 85 (G): C 174.063 174.063 173.049 1.014 RESID 85 (G): CA 45.395 45.395 44.999 0.396 RESID 85 (G): H 8.472 8.472 8.260 0.212 RESID 86 (D): N 120.537 120.537 120.194 0.343 RESID 86 (D): HA 4.597 4.597 4.448 0.149 RESID 86 (D): C 176.761 176.761 175.135 1.626 RESID 86 (D): CA 54.451 54.451 54.919 -0.468 RESID 86 (D): CB 41.069 41.069 41.320 -0.251 RESID 86 (D): H 8.272 8.272 8.472 -0.200 RESID 87 (K): N 121.608 121.608 122.129 -0.521 RESID 87 (K): HA 4.246 4.246 4.591 -0.345 RESID 87 (K): C 177.342 177.342 176.839 0.503 RESID 87 (K): CA 56.545 56.545 55.636 0.909 RESID 87 (K): CB 32.302 32.302 33.338 -1.036 RESID 87 (K): H 8.344 8.344 8.130 0.214 RESID 88 (G): N 108.711 108.711 112.132 -3.421 RESID 88 (G): C 174.216 174.216 173.597 0.619 RESID 88 (G): CA 45.339 45.339 44.689 0.650 RESID 88 (G): H 8.449 8.449 8.745 -0.296 RESID 89 (K): N 120.508 120.508 118.923 1.585 RESID 89 (K): HA 4.266 4.266 3.720 0.546 RESID 89 (K): C 176.464 176.464 174.783 1.681 RESID 89 (K): CA 56.214 56.214 56.172 0.042 RESID 89 (K): CB 32.824 32.824 32.220 0.604 RESID 89 (K): H 7.958 7.958 7.556 0.402 RESID 90 (I): N 121.127 121.127 122.700 -1.573 RESID 90 (I): HA 4.091 4.091 3.668 0.423 RESID 90 (I): C 175.896 175.896 176.178 -0.282 RESID 90 (I): CA 61.022 61.022 61.445 -0.423 RESID 90 (I): CB 38.488 38.488 37.067 1.421 RESID 90 (I): H 8.005 8.005 8.099 -0.094 RESID 91 (F): N 123.843 123.843 128.474 -4.631 RESID 91 (F): HA 4.615 4.615 4.419 0.196 RESID 91 (F): C 175.327 175.327 175.585 -0.258 RESID 91 (F): CA 57.565 57.565 57.687 -0.122 RESID 91 (F): CB 39.457 39.457 38.135 1.322 RESID 91 (F): H 8.283 8.283 8.208 0.075 RESID 92 (Q): N 122.349 122.349 124.879 -2.530 RESID 92 (Q): HA 4.296 4.296 4.384 -0.088 RESID 92 (Q): C 175.338 175.338 176.056 -0.718 RESID 92 (Q): CA 55.492 55.492 55.644 -0.152 RESID 92 (Q): CB 29.708 29.708 30.083 -0.375 RESID 92 (Q): H 8.212 8.212 8.514 -0.302 RESID 93 (K): N 123.137 123.137 125.485 -2.348 RESID 93 (K): HA 4.250 4.250 4.198 0.052 RESID 93 (K): C 176.492 176.492 176.357 0.135 RESID 93 (K): CA 56.272 56.272 56.595 -0.323 RESID 93 (K): CB 33.055 33.055 32.804 0.251 RESID 93 (K): H 8.364 8.364 8.570 -0.206 RESID 94 (E): N 122.671 122.671 125.938 -3.267 RESID 94 (E): HA 4.246 4.246 4.498 -0.252 RESID 94 (E): C 177.008 177.008 176.725 0.283 RESID 94 (E): CA 56.848 56.848 55.904 0.945 RESID 94 (E): CB 30.054 30.054 30.808 -0.754 RESID 94 (E): H 8.571 8.571 8.644 -0.073 RESID 95 (G): N 110.337 110.337 115.841 -5.504 RESID 95 (G): C 174.070 174.070 173.722 0.348 RESID 95 (G): CA 45.191 45.191 44.836 0.355 RESID 95 (G): H 8.490 8.490 8.851 -0.361 RESID 96 (E): N 120.183 120.183 122.947 -2.764 RESID 96 (E): HA 4.339 4.339 4.504 -0.165 RESID 96 (E): C 176.463 176.463 175.371 1.092 RESID 96 (E): CA 56.204 56.204 55.555 0.649 RESID 96 (E): CB 30.433 30.433 31.212 -0.779 RESID 96 (E): H 8.142 8.142 7.792 0.350 RESID 97 (S): N 116.979 116.979 120.038 -3.059 RESID 97 (S): HA 4.472 4.472 4.674 -0.202 RESID 97 (S): C 174.162 174.162 174.254 -0.092 RESID 97 (S): CA 58.070 58.070 57.567 0.503 RESID 97 (S): CB 63.710 63.710 64.372 -0.662 RESID 97 (S): H 8.381 8.381 8.457 -0.076 RESID 98 (I): N 122.626 122.626 125.482 -2.856 RESID 98 (I): HA 4.201 4.201 4.174 0.027 RESID 98 (I): C 175.921 175.921 176.121 -0.200 RESID 98 (I): CA 60.947 60.947 61.564 -0.617 RESID 98 (I): CB 38.616 38.616 36.987 1.629 RESID 98 (I): H 8.216 8.216 8.374 -0.158 RESID 99 (L): N 126.765 126.765 125.941 0.824 RESID 99 (L): HA 4.399 4.399 4.979 -0.580 RESID 99 (L): C 176.093 176.093 175.974 0.119 RESID 99 (L): CA 54.853 54.853 54.117 0.736 RESID 99 (L): CB 42.135 42.135 43.831 -1.696 RESID 99 (L): H 8.326 8.326 8.177 0.149 N HA C CA CB H RESID 3 (S): -0.830 0.167 -0.917 -0.505 -0.652 0.026 RESID 4 (P): ----- 0.360 0.732 0.321 0.131 ----- RESID 5 (D): -0.871 0.040 0.491 -0.963 0.519 -0.696 RESID 6 (E): 1.790 -0.036 -0.002 -0.156 0.126 0.033 RESID 7 (N): 1.128 -0.115 -0.807 -0.760 -1.333 0.859 RESID 8 (I): -1.085 -0.056 ----- 0.806 -0.125 0.648 RESID 9 (A): 0.357 0.289 1.060 -0.241 -0.303 0.039 RESID 10 (K): -0.768 0.104 0.921 0.107 -0.305 0.209 RESID 11 (F): 3.728 0.379 0.058 -0.486 0.709 0.685 RESID 12 (E): 1.597 0.040 1.059 0.913 0.128 0.823 RESID 13 (K): 0.828 -0.080 0.410 0.539 -0.390 -0.197 RESID 14 (A): 1.175 0.029 0.993 -0.019 -0.183 -0.072 RESID 15 (Y): ----- -0.292 -1.754 0.352 -0.650 0.886 RESID 16 (K): 0.697 0.176 0.505 -1.231 -0.038 0.378 RESID 17 (K): -0.626 -0.163 ----- -1.268 -0.745 0.149 RESID 18 (A): -0.555 0.302 0.526 -1.020 0.803 -0.179 RESID 19 (E): 1.915 0.372 1.225 0.323 0.406 0.883 RESID 20 (E): 1.294 -0.024 -0.681 0.290 -0.072 0.271 RESID 21 (L): -0.244 0.126 -0.911 -1.014 -0.624 -0.379 RESID 22 (N): 2.961 -0.145 0.179 -0.195 -0.052 0.235 RESID 23 (Q): 0.047 -0.005 0.081 -1.054 -1.223 0.547 RESID 24 (G): -1.643 ----- -0.367 1.312 ----- -0.332 RESID 25 (E): -1.752 -0.042 -2.395 0.160 -0.847 1.037 RESID 26 (L): ----- 0.087 1.415 -0.650 -0.767 -0.133 RESID 27 (M): 3.368 -0.296 ----- 0.216 2.189 -0.059 RESID 28 (G): -0.434 ----- -0.531 1.296 ----- 0.373 RESID 29 (R): -1.367 -0.060 -0.443 0.703 0.222 0.727 RESID 30 (A): -1.720 0.015 -0.243 0.637 -0.083 -0.032 RESID 31 (L): -2.171 0.100 -0.534 0.424 0.694 0.446 RESID 32 (Y): -1.584 -0.237 -1.228 0.184 0.084 0.162 RESID 33 (N): -0.242 -0.027 0.752 0.327 -1.371 0.244 RESID 34 (I): 0.614 -0.293 0.197 0.972 0.632 0.430 RESID 35 (G): -0.327 ----- -0.652 1.793 ----- 0.163 RESID 36 (L): -0.921 -0.029 1.153 0.529 0.284 0.409 RESID 37 (E): -0.082 0.008 0.612 -0.413 0.929 -0.126 RESID 38 (K): -0.156 -0.087 0.503 -0.805 -1.070 0.582 RESID 39 (N): 1.091 -0.295 2.070 0.292 -0.217 0.090 RESID 40 (K): 3.102 -0.106 0.380 1.200 0.338 0.137 RESID 41 (M): -1.668 0.093 -1.196 -1.338 0.538 -0.238 RESID 42 (G): 0.755 ----- 0.104 -0.007 ----- 0.173 RESID 43 (K): 2.149 0.280 0.170 -0.918 -1.000 -0.007 RESID 44 (V): 0.205 -0.008 -0.201 -0.047 -0.033 -0.163 RESID 45 (K): 0.334 0.042 1.016 0.280 -0.341 -0.177 RESID 46 (E): -0.802 0.025 -0.022 0.855 0.147 0.222 RESID 47 (A): -1.274 -0.180 -0.985 0.822 0.069 0.711 RESID 48 (I): -2.092 -0.152 -1.160 0.646 0.851 0.201 RESID 49 (E): -1.703 0.027 0.682 0.377 0.015 -0.622 RESID 50 (Y): -1.692 -0.418 -0.022 3.115 -0.677 -0.116 RESID 51 (F): 1.035 0.227 0.736 -1.084 -0.368 0.767 RESID 52 (L): -0.514 0.079 1.173 -0.281 0.610 0.363 RESID 53 (R): 0.474 -0.064 0.581 -0.058 1.487 -0.461 RESID 54 (A): -0.676 -0.276 -1.478 -0.190 -0.824 0.710 RESID 55 (K): -1.486 -0.445 -1.560 1.132 0.173 0.516 RESID 56 (K): -3.310 0.082 0.965 0.038 -0.057 -0.204 RESID 57 (V): 2.202 0.074 0.110 0.317 -0.216 -0.106 RESID 58 (F): -1.091 0.279 1.373 -1.246 -0.323 0.857 RESID 59 (D): 0.370 -0.080 2.276 0.064 -0.935 0.843 RESID 60 (A): 2.932 0.042 0.746 0.639 -0.770 0.189 RESID 61 (E): -0.787 0.075 -0.796 -1.217 -0.471 0.282 RESID 62 (H): 0.440 0.003 0.079 -0.171 -1.699 0.168 RESID 63 (D): -0.902 0.064 -0.222 -1.269 -0.821 0.276 RESID 64 (T): -2.130 -0.131 1.327 -0.039 -0.408 -0.332 RESID 65 (D): 2.334 -0.101 0.347 0.692 0.649 0.143 RESID 66 (G): 2.447 ----- 0.853 0.495 ----- 0.530 RESID 67 (A): -2.186 -0.145 0.209 0.971 0.021 0.220 RESID 68 (R): 0.365 0.010 1.065 0.266 0.099 -0.128 RESID 69 (R): 0.555 -0.107 1.231 0.547 -0.722 0.426 RESID 70 (A): -0.270 -0.193 -0.981 0.780 -1.093 0.279 RESID 71 (A): -1.029 -0.111 0.950 0.378 -0.162 0.576 RESID 72 (K): 1.123 0.050 0.499 0.617 -0.131 0.302 RESID 73 (S): 1.511 -0.153 0.060 1.596 -1.577 0.210 RESID 74 (L): 0.346 -0.206 -2.029 0.033 -0.073 0.579 RESID 75 (S): -1.207 0.081 1.208 -0.407 -0.224 -0.078 RESID 76 (E): -1.579 -0.327 0.228 -0.184 -0.033 -0.027 RESID 77 (A): 0.933 -0.028 -0.239 0.315 -0.383 0.298 RESID 78 (Y): -2.317 0.254 0.650 -1.520 -0.252 0.214 RESID 79 (Q): -2.209 0.230 -0.098 -1.281 0.191 -0.283 RESID 80 (K): 2.094 0.185 0.346 -0.978 0.601 0.179 RESID 81 (V): 0.674 0.263 -0.605 -1.827 0.152 0.453 RESID 82 (E): 1.948 0.041 1.486 0.633 1.746 0.160 RESID 83 (G): -3.449 ----- 1.162 -0.171 ----- 0.265 RESID 84 (S): -0.689 -0.024 0.548 -0.125 -0.803 -0.426 RESID 85 (G): -0.383 ----- 1.014 0.396 ----- 0.212 RESID 86 (D): 0.343 0.149 1.626 -0.468 -0.251 -0.200 RESID 87 (K): -0.521 -0.345 0.503 0.909 -1.036 0.214 RESID 88 (G): -3.421 ----- 0.619 0.650 ----- -0.296 RESID 89 (K): 1.585 0.546 1.681 0.042 0.604 0.402 RESID 90 (I): -1.573 0.423 -0.282 -0.423 1.421 -0.094 RESID 91 (F): -4.631 0.196 -0.258 -0.122 1.322 0.075 RESID 92 (Q): -2.530 -0.088 -0.718 -0.152 -0.375 -0.302 RESID 93 (K): -2.348 0.052 0.135 -0.323 0.251 -0.206 RESID 94 (E): -3.267 -0.252 0.283 0.945 -0.754 -0.073 RESID 95 (G): -5.504 ----- 0.348 0.355 ----- -0.361 RESID 96 (E): -2.764 -0.165 1.092 0.649 -0.779 0.350 RESID 97 (S): -3.059 -0.202 -0.092 0.503 -0.662 -0.076 RESID 98 (I): -2.856 0.027 -0.200 -0.617 1.629 -0.158 RESID 99 (L): 0.824 -0.580 0.119 0.736 -1.696 0.149 DATA CS_STAT_INFO N RMS: 1.830 ppm Count: 94 Average Difference: 0.336 +/- 1.809 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 108 Average Difference: 0.012 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 95 Average Difference: -0.210 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 0.808 ppm Count: 98 Average Difference: -0.077 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 88 Average Difference: 0.116 +/- 0.761 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 96 Average Difference: -0.173 +/- 0.369 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 174.851 -0.960 RESID 2 (G): CA 44.831 44.831 45.049 -0.218 RESID 3 (S): N 117.545 117.545 116.648 0.897 RESID 3 (S): HA 4.799 4.799 4.580 0.219 RESID 3 (S): C 173.162 173.162 173.966 -0.804 RESID 3 (S): CA 56.530 56.530 56.341 0.189 RESID 3 (S): CB 63.002 63.002 63.705 -0.703 RESID 3 (S): H 8.428 8.428 7.959 0.469 RESID 4 (P): HA 4.644 4.644 4.408 0.236 RESID 4 (P): C 178.093 178.093 178.190 -0.097 RESID 4 (P): CA 65.378 65.378 65.136 0.242 RESID 4 (P): CB 31.965 31.965 32.148 -0.183 RESID 5 (D): N 115.270 115.270 116.985 -1.715 RESID 5 (D): HA 4.353 4.353 4.255 0.098 RESID 5 (D): C 178.915 178.915 178.379 0.536 RESID 5 (D): CA 56.796 56.796 57.519 -0.723 RESID 5 (D): CB 40.690 40.690 40.062 0.628 RESID 5 (D): H 8.233 8.233 8.483 -0.250 RESID 6 (E): N 121.390 121.390 118.345 3.045 RESID 6 (E): HA 4.027 4.027 4.043 -0.016 RESID 6 (E): C 178.836 178.836 178.785 0.051 RESID 6 (E): CA 58.594 58.594 59.251 -0.657 RESID 6 (E): CB 29.641 29.641 29.167 0.474 RESID 6 (E): H 7.770 7.770 8.493 -0.723 RESID 7 (N): N 119.966 119.966 117.738 2.228 RESID 7 (N): HA 4.155 4.155 4.256 -0.101 RESID 7 (N): C 176.723 176.723 177.711 -0.988 RESID 7 (N): CA 55.007 55.007 55.567 -0.560 RESID 7 (N): CB 36.627 36.627 38.133 -1.506 RESID 7 (N): H 8.378 8.378 7.525 0.853 RESID 8 (I): N 119.915 119.915 121.289 -1.374 RESID 8 (I): HA 3.608 3.608 3.655 -0.047 RESID 8 (I): CA 66.495 66.495 65.728 0.767 RESID 8 (I): CB 37.558 37.558 37.608 -0.051 RESID 8 (I): H 8.626 8.626 8.056 0.570 RESID 9 (A): N 121.268 121.268 121.168 0.100 RESID 9 (A): HA 4.235 4.235 3.938 0.297 RESID 9 (A): C 180.624 180.624 179.449 1.175 RESID 9 (A): CA 54.922 54.922 55.309 -0.387 RESID 9 (A): CB 17.710 17.710 18.012 -0.302 RESID 9 (A): H 7.597 7.597 7.593 0.004 RESID 10 (K): N 118.798 118.798 119.176 -0.378 RESID 10 (K): HA 4.011 4.011 3.949 0.062 RESID 10 (K): C 180.034 180.034 179.227 0.807 RESID 10 (K): CA 59.264 59.264 59.055 0.209 RESID 10 (K): CB 31.744 31.744 32.095 -0.351 RESID 10 (K): H 7.569 7.569 7.214 0.355 RESID 11 (F): N 121.394 121.394 117.958 3.436 RESID 11 (F): HA 4.728 4.728 4.385 0.344 RESID 11 (F): C 178.445 178.445 178.327 0.118 RESID 11 (F): CA 59.549 59.549 59.603 -0.054 RESID 11 (F): CB 39.001 39.001 38.257 0.744 RESID 11 (F): H 8.347 8.347 8.070 0.277 RESID 12 (E): N 121.864 121.864 120.927 0.937 RESID 12 (E): HA 4.127 4.127 4.072 0.055 RESID 12 (E): C 179.600 179.600 178.430 1.170 RESID 12 (E): CA 59.803 59.803 59.000 0.803 RESID 12 (E): CB 29.488 29.488 29.260 0.228 RESID 12 (E): H 9.184 9.184 8.404 0.780 RESID 13 (K): N 120.472 120.472 119.797 0.675 RESID 13 (K): HA 4.127 4.127 4.176 -0.049 RESID 13 (K): C 179.120 179.120 178.847 0.273 RESID 13 (K): CA 59.308 59.308 59.225 0.083 RESID 13 (K): CB 32.147 32.147 32.510 -0.363 RESID 13 (K): H 7.800 7.800 8.083 -0.283 RESID 14 (A): N 122.753 122.753 121.230 1.523 RESID 14 (A): HA 4.205 4.205 4.194 0.011 RESID 14 (A): C 180.640 180.640 179.561 1.079 RESID 14 (A): CA 54.756 54.756 54.664 0.092 RESID 14 (A): CB 17.913 17.913 18.148 -0.235 RESID 14 (A): H 8.001 8.001 7.966 0.035 RESID 15 (Y): HA 3.850 3.850 4.156 -0.306 RESID 15 (Y): C 175.898 175.898 177.617 -1.719 RESID 15 (Y): CA 62.008 62.008 61.687 0.321 RESID 15 (Y): CB 37.756 37.756 38.565 -0.808 RESID 15 (Y): H 8.906 8.906 7.819 1.087 RESID 16 (K): N 119.082 119.082 117.746 1.336 RESID 16 (K): HA 3.985 3.985 3.921 0.064 RESID 16 (K): C 179.068 179.068 178.759 0.309 RESID 16 (K): CA 58.622 58.622 59.556 -0.934 RESID 16 (K): CB 32.131 32.131 32.265 -0.134 RESID 16 (K): H 8.059 8.059 8.068 -0.009 RESID 17 (K): N 119.708 119.708 120.282 -0.574 RESID 17 (K): HA 4.142 4.142 4.382 -0.240 RESID 17 (K): CA 57.951 57.951 59.240 -1.289 RESID 17 (K): CB 31.802 31.802 32.506 -0.704 RESID 17 (K): H 7.900 7.900 8.008 -0.108 RESID 18 (A): N 120.860 120.860 121.659 -0.799 RESID 18 (A): HA 4.329 4.329 4.052 0.277 RESID 18 (A): C 179.572 179.572 179.110 0.462 RESID 18 (A): CA 54.110 54.110 55.092 -0.982 RESID 18 (A): CB 18.782 18.782 17.920 0.862 RESID 18 (A): H 7.854 7.854 7.803 0.051 RESID 19 (E): N 120.904 120.904 118.775 2.129 RESID 19 (E): HA 4.240 4.240 3.919 0.321 RESID 19 (E): C 180.268 180.268 178.882 1.386 RESID 19 (E): CA 59.147 59.147 58.974 0.173 RESID 19 (E): CB 29.889 29.889 29.372 0.517 RESID 19 (E): H 8.690 8.690 7.836 0.854 RESID 20 (E): N 120.868 120.868 119.653 1.215 RESID 20 (E): HA 4.024 4.024 4.083 -0.059 RESID 20 (E): C 177.975 177.975 178.646 -0.671 RESID 20 (E): CA 58.935 58.935 58.687 0.248 RESID 20 (E): CB 29.549 29.549 29.605 -0.056 RESID 20 (E): H 7.898 7.898 7.783 0.115 RESID 21 (L): N 116.701 116.701 116.976 -0.275 RESID 21 (L): HA 4.351 4.351 4.206 0.145 RESID 21 (L): C 176.199 176.199 176.834 -0.635 RESID 21 (L): CA 54.158 54.158 55.392 -1.234 RESID 21 (L): CB 41.776 41.776 42.222 -0.446 RESID 21 (L): H 7.393 7.393 7.572 -0.179 RESID 22 (N): N 118.557 118.557 113.241 5.316 RESID 22 (N): HA 4.278 4.278 4.432 -0.154 RESID 22 (N): C 174.436 174.436 174.416 0.020 RESID 22 (N): CA 54.104 54.104 54.513 -0.409 RESID 22 (N): CB 37.364 37.364 36.419 0.945 RESID 22 (N): H 7.994 7.994 7.682 0.312 RESID 23 (Q): N 118.344 118.344 118.801 -0.457 RESID 23 (Q): HA 4.557 4.557 4.517 0.040 RESID 23 (Q): C 176.685 176.685 176.375 0.310 RESID 23 (Q): CA 53.983 53.983 54.918 -0.935 RESID 23 (Q): CB 27.770 27.770 28.725 -0.955 RESID 23 (Q): H 8.378 8.378 7.882 0.496 RESID 24 (G): N 113.071 113.071 113.936 -0.865 RESID 24 (G): C 175.286 175.286 175.147 0.139 RESID 24 (G): CA 47.823 47.823 46.970 0.853 RESID 24 (G): H 8.468 8.468 8.866 -0.398 RESID 25 (E): N 120.717 120.717 121.927 -1.210 RESID 25 (E): HA 4.124 4.124 3.934 0.190 RESID 25 (E): C 176.495 176.495 178.683 -2.188 RESID 25 (E): CA 59.621 59.621 58.863 0.758 RESID 25 (E): CB 28.636 28.636 29.029 -0.393 RESID 25 (E): H 9.067 9.067 8.177 0.890 RESID 26 (L): HA 4.222 4.222 4.162 0.060 RESID 26 (L): C 180.590 180.590 179.064 1.526 RESID 26 (L): CA 56.882 56.882 56.937 -0.055 RESID 26 (L): CB 41.231 41.231 42.108 -0.877 RESID 26 (L): H 7.165 7.165 7.375 -0.210 RESID 27 (M): N 121.053 121.053 119.203 1.850 RESID 27 (M): HA 3.932 3.932 4.058 -0.126 RESID 27 (M): CA 59.980 59.980 59.927 0.053 RESID 27 (M): CB 34.537 34.537 32.323 2.214 RESID 27 (M): H 8.203 8.203 7.583 0.620 RESID 28 (G): N 106.038 106.038 105.908 0.130 RESID 28 (G): C 174.900 174.900 175.447 -0.547 RESID 28 (G): CA 47.672 47.672 46.870 0.802 RESID 28 (G): H 8.527 8.527 8.579 -0.052 RESID 29 (R): N 120.201 120.201 122.461 -2.260 RESID 29 (R): HA 4.195 4.195 4.381 -0.186 RESID 29 (R): C 178.065 178.065 178.162 -0.097 RESID 29 (R): CA 59.974 59.974 59.057 0.917 RESID 29 (R): CB 30.416 30.416 30.002 0.414 RESID 29 (R): H 8.224 8.224 7.460 0.764 RESID 30 (A): N 121.394 121.394 122.369 -0.975 RESID 30 (A): HA 4.197 4.197 4.115 0.082 RESID 30 (A): C 179.433 179.433 180.096 -0.663 RESID 30 (A): CA 55.838 55.838 55.118 0.720 RESID 30 (A): CB 18.269 18.269 18.241 0.027 RESID 30 (A): H 7.876 7.876 7.851 0.025 RESID 31 (L): N 116.122 116.122 118.696 -2.574 RESID 31 (L): HA 4.003 4.003 3.902 0.101 RESID 31 (L): C 178.416 178.416 178.917 -0.501 RESID 31 (L): CA 57.921 57.921 57.828 0.093 RESID 31 (L): CB 42.463 42.463 41.763 0.700 RESID 31 (L): H 8.084 8.084 8.065 0.019 RESID 32 (Y): N 119.225 119.225 120.254 -1.029 RESID 32 (Y): HA 4.063 4.063 4.333 -0.270 RESID 32 (Y): C 176.310 176.310 177.820 -1.510 RESID 32 (Y): CA 61.992 61.992 61.962 0.030 RESID 32 (Y): CB 38.659 38.659 38.551 0.108 RESID 32 (Y): H 8.562 8.562 8.326 0.236 RESID 33 (N): N 116.880 116.880 117.449 -0.569 RESID 33 (N): HA 4.068 4.068 4.135 -0.067 RESID 33 (N): C 178.353 178.353 177.555 0.798 RESID 33 (N): CA 55.858 55.858 56.605 -0.747 RESID 33 (N): CB 35.968 35.968 37.792 -1.824 RESID 33 (N): H 8.213 8.213 7.866 0.347 RESID 34 (I): N 121.401 121.401 120.318 1.083 RESID 34 (I): HA 3.300 3.300 3.653 -0.353 RESID 34 (I): C 177.867 177.867 177.750 0.117 RESID 34 (I): CA 66.528 66.528 65.391 1.137 RESID 34 (I): CB 37.839 37.839 37.140 0.699 RESID 34 (I): H 8.087 8.087 8.127 -0.040 RESID 35 (G): N 107.275 107.275 107.828 -0.553 RESID 35 (G): C 175.048 175.048 175.725 -0.677 RESID 35 (G): CA 48.547 48.547 46.769 1.778 RESID 35 (G): H 7.922 7.922 7.957 -0.035 RESID 36 (L): N 120.414 120.414 121.369 -0.955 RESID 36 (L): HA 4.048 4.048 4.030 0.018 RESID 36 (L): C 180.804 180.804 179.553 1.251 RESID 36 (L): CA 58.063 58.063 57.356 0.707 RESID 36 (L): CB 41.701 41.701 41.516 0.185 RESID 36 (L): H 8.177 8.177 7.735 0.442 RESID 37 (E): N 120.083 120.083 119.665 0.418 RESID 37 (E): HA 4.075 4.075 4.137 -0.062 RESID 37 (E): C 179.517 179.517 179.042 0.475 RESID 37 (E): CA 58.603 58.603 58.895 -0.292 RESID 37 (E): CB 29.799 29.799 28.953 0.846 RESID 37 (E): H 7.750 7.750 7.823 -0.073 RESID 38 (K): N 118.263 118.263 118.724 -0.461 RESID 38 (K): HA 3.862 3.862 4.013 -0.151 RESID 38 (K): C 179.253 179.253 178.652 0.601 RESID 38 (K): CA 57.937 57.937 58.491 -0.554 RESID 38 (K): CB 30.769 30.769 31.768 -0.999 RESID 38 (K): H 8.550 8.550 7.996 0.554 RESID 39 (N): N 118.329 118.329 117.111 1.218 RESID 39 (N): HA 4.193 4.193 4.461 -0.268 RESID 39 (N): C 179.428 179.428 177.151 2.277 RESID 39 (N): CA 56.177 56.177 56.254 -0.077 RESID 39 (N): CB 38.478 38.478 38.759 -0.281 RESID 39 (N): H 8.294 8.294 8.002 0.292 RESID 40 (K): N 121.176 121.176 118.479 2.697 RESID 40 (K): HA 4.047 4.047 4.104 -0.057 RESID 40 (K): C 178.229 178.229 178.193 0.036 RESID 40 (K): CA 59.471 59.471 58.360 1.111 RESID 40 (K): CB 32.427 32.427 32.366 0.061 RESID 40 (K): H 7.912 7.912 7.349 0.563 RESID 41 (M): N 114.548 114.548 115.991 -1.443 RESID 41 (M): HA 4.512 4.512 4.383 0.129 RESID 41 (M): C 175.915 175.915 176.792 -0.877 RESID 41 (M): CA 55.529 55.529 56.418 -0.889 RESID 41 (M): CB 34.022 34.022 32.812 1.210 RESID 41 (M): H 7.389 7.389 7.827 -0.438 RESID 42 (G): N 107.409 107.409 107.271 0.138 RESID 42 (G): C 175.041 175.041 174.674 0.367 RESID 42 (G): CA 45.335 45.335 45.905 -0.570 RESID 42 (G): H 7.929 7.929 7.620 0.309 RESID 43 (K): N 124.326 124.326 122.861 1.465 RESID 43 (K): HA 4.684 4.684 4.551 0.133 RESID 43 (K): C 176.514 176.514 176.347 0.167 RESID 43 (K): CA 53.791 53.791 54.396 -0.605 RESID 43 (K): CB 30.065 30.065 31.605 -1.540 RESID 43 (K): H 8.040 8.040 7.651 0.389 RESID 44 (V): N 121.020 121.020 122.419 -1.399 RESID 44 (V): HA 3.580 3.580 3.665 -0.085 RESID 44 (V): C 177.096 177.096 177.555 -0.459 RESID 44 (V): CA 66.166 66.166 65.269 0.897 RESID 44 (V): CB 31.869 31.869 31.675 0.194 RESID 44 (V): H 7.439 7.439 7.689 -0.250 RESID 45 (K): N 119.164 119.164 120.303 -1.139 RESID 45 (K): HA 3.950 3.950 4.001 -0.051 RESID 45 (K): C 179.726 179.726 178.849 0.877 RESID 45 (K): CA 60.153 60.153 60.199 -0.046 RESID 45 (K): CB 31.446 31.446 31.832 -0.386 RESID 45 (K): H 8.427 8.427 8.508 -0.081 RESID 46 (E): N 118.446 118.446 118.877 -0.431 RESID 46 (E): HA 4.092 4.092 4.068 0.024 RESID 46 (E): C 178.490 178.490 178.546 -0.056 RESID 46 (E): CA 59.327 59.327 58.753 0.574 RESID 46 (E): CB 29.764 29.764 29.333 0.431 RESID 46 (E): H 7.867 7.867 7.844 0.023 RESID 47 (A): N 122.279 122.279 123.362 -1.083 RESID 47 (A): HA 3.513 3.513 3.657 -0.144 RESID 47 (A): C 178.065 178.065 178.871 -0.806 RESID 47 (A): CA 55.905 55.905 54.954 0.951 RESID 47 (A): CB 18.256 18.256 18.213 0.043 RESID 47 (A): H 8.315 8.315 7.283 1.032 RESID 48 (I): N 115.863 115.863 118.534 -2.671 RESID 48 (I): HA 3.401 3.401 3.562 -0.161 RESID 48 (I): C 176.808 176.808 177.825 -1.017 RESID 48 (I): CA 66.282 66.282 65.758 0.524 RESID 48 (I): CB 38.375 38.375 37.667 0.708 RESID 48 (I): H 8.077 8.077 8.051 0.026 RESID 49 (E): N 116.853 116.853 119.868 -3.015 RESID 49 (E): HA 3.920 3.920 3.888 0.032 RESID 49 (E): C 179.914 179.914 179.223 0.691 RESID 49 (E): CA 59.535 59.535 59.674 -0.139 RESID 49 (E): CB 28.995 28.995 29.123 -0.128 RESID 49 (E): H 7.175 7.175 7.606 -0.431 RESID 50 (Y): N 117.578 117.578 118.281 -0.703 RESID 50 (Y): HA 3.774 3.774 4.218 -0.444 RESID 50 (Y): C 178.462 178.462 178.622 -0.160 RESID 50 (Y): CA 64.368 64.368 61.329 3.039 RESID 50 (Y): CB 37.345 37.345 38.301 -0.956 RESID 50 (Y): H 7.676 7.676 7.563 0.113 RESID 51 (F): N 119.480 119.480 118.518 0.962 RESID 51 (F): HA 4.711 4.711 4.428 0.282 RESID 51 (F): C 178.720 178.720 178.047 0.673 RESID 51 (F): CA 58.958 58.958 60.149 -1.191 RESID 51 (F): CB 37.771 37.771 38.024 -0.253 RESID 51 (F): H 9.013 9.013 8.155 0.858 RESID 52 (L): N 120.365 120.365 120.477 -0.112 RESID 52 (L): HA 4.093 4.093 3.963 0.130 RESID 52 (L): C 180.229 180.229 178.973 1.256 RESID 52 (L): CA 58.252 58.252 58.396 -0.144 RESID 52 (L): CB 42.160 42.160 41.475 0.685 RESID 52 (L): H 8.906 8.906 8.416 0.490 RESID 53 (R): N 119.294 119.294 118.976 0.318 RESID 53 (R): HA 3.929 3.929 3.991 -0.062 RESID 53 (R): C 179.087 179.087 178.566 0.521 RESID 53 (R): CA 59.580 59.580 59.621 -0.041 RESID 53 (R): CB 31.418 31.418 29.881 1.537 RESID 53 (R): H 7.846 7.846 7.705 0.141 RESID 54 (A): N 121.351 121.351 122.078 -0.727 RESID 54 (A): HA 3.693 3.693 3.965 -0.272 RESID 54 (A): C 177.631 177.631 179.080 -1.449 RESID 54 (A): CA 55.115 55.115 55.489 -0.373 RESID 54 (A): CB 17.612 17.612 18.509 -0.897 RESID 54 (A): H 8.892 8.892 8.420 0.472 RESID 55 (K): N 117.135 117.135 119.026 -1.891 RESID 55 (K): HA 3.835 3.835 4.210 -0.375 RESID 55 (K): C 176.970 176.970 178.560 -1.590 RESID 55 (K): CA 60.725 60.725 59.652 1.073 RESID 55 (K): CB 32.602 32.602 32.420 0.182 RESID 55 (K): H 8.626 8.626 8.116 0.510 RESID 56 (K): N 116.695 116.695 119.879 -3.184 RESID 56 (K): HA 4.171 4.171 4.187 -0.016 RESID 56 (K): C 180.037 180.037 179.127 0.910 RESID 56 (K): CA 59.606 59.606 59.494 0.112 RESID 56 (K): CB 32.349 32.349 32.261 0.088 RESID 56 (K): H 7.652 7.652 7.732 -0.080 RESID 57 (V): N 120.809 120.809 118.634 2.175 RESID 57 (V): HA 3.753 3.753 3.611 0.142 RESID 57 (V): C 178.174 178.174 178.074 0.100 RESID 57 (V): CA 66.226 66.226 66.154 0.072 RESID 57 (V): CB 31.424 31.424 31.558 -0.134 RESID 57 (V): H 7.583 7.583 7.533 0.050 RESID 58 (F): N 118.864 118.864 119.272 -0.408 RESID 58 (F): HA 4.521 4.521 4.090 0.431 RESID 58 (F): C 179.187 179.187 177.654 1.533 RESID 58 (F): CA 59.849 59.849 61.656 -1.807 RESID 58 (F): CB 37.753 37.753 38.055 -0.302 RESID 58 (F): H 8.871 8.871 7.850 1.021 RESID 59 (D): N 119.714 119.714 119.577 0.137 RESID 59 (D): HA 4.444 4.444 4.377 0.067 RESID 59 (D): C 180.066 180.066 178.648 1.418 RESID 59 (D): CA 57.201 57.201 57.720 -0.519 RESID 59 (D): CB 39.713 39.713 40.449 -0.736 RESID 59 (D): H 9.157 9.157 8.513 0.644 RESID 60 (A): N 124.290 124.290 121.292 2.998 RESID 60 (A): HA 4.087 4.087 3.996 0.091 RESID 60 (A): C 179.389 179.389 178.990 0.399 RESID 60 (A): CA 54.760 54.760 54.101 0.659 RESID 60 (A): CB 18.025 18.025 18.741 -0.716 RESID 60 (A): H 7.742 7.742 7.532 0.210 RESID 61 (E): N 114.493 114.493 115.779 -1.286 RESID 61 (E): HA 4.259 4.259 4.076 0.183 RESID 61 (E): C 175.970 175.970 176.231 -0.261 RESID 61 (E): CA 55.049 55.049 56.280 -1.231 RESID 61 (E): CB 29.724 29.724 29.834 -0.109 RESID 61 (E): H 7.908 7.908 7.704 0.204 RESID 62 (H): N 115.130 115.130 113.023 2.107 RESID 62 (H): HA 4.264 4.264 4.381 -0.117 RESID 62 (H): C 173.916 173.916 174.277 -0.361 RESID 62 (H): CA 56.531 56.531 56.731 -0.200 RESID 62 (H): CB 26.039 26.039 27.468 -1.429 RESID 62 (H): H 7.830 7.830 7.144 0.686 RESID 63 (D): N 118.507 118.507 119.929 -1.422 RESID 63 (D): HA 4.854 4.854 4.871 -0.017 RESID 63 (D): C 176.143 176.143 176.309 -0.166 RESID 63 (D): CA 52.127 52.127 52.810 -0.683 RESID 63 (D): CB 40.068 40.068 40.986 -0.918 RESID 63 (D): H 8.521 8.521 8.137 0.384 RESID 64 (T): N 119.037 119.037 121.135 -2.098 RESID 64 (T): HA 3.869 3.869 4.033 -0.164 RESID 64 (T): C 176.814 176.814 175.553 1.261 RESID 64 (T): CA 65.198 65.198 65.161 0.037 RESID 64 (T): CB 68.315 68.315 68.831 -0.516 RESID 64 (T): H 7.907 7.907 8.255 -0.348 RESID 65 (D): N 122.892 122.892 120.847 2.045 RESID 65 (D): HA 4.287 4.287 4.354 -0.067 RESID 65 (D): C 178.326 178.326 178.003 0.323 RESID 65 (D): CA 57.350 57.350 57.284 0.066 RESID 65 (D): CB 41.121 41.121 40.514 0.607 RESID 65 (D): H 8.375 8.375 8.315 0.060 RESID 66 (G): N 109.334 109.334 106.809 2.525 RESID 66 (G): C 175.861 175.861 175.320 0.541 RESID 66 (G): CA 46.136 46.136 45.995 0.141 RESID 66 (G): H 8.234 8.234 7.769 0.465 RESID 67 (A): N 122.888 122.888 125.233 -2.345 RESID 67 (A): HA 3.892 3.892 4.083 -0.191 RESID 67 (A): C 179.384 179.384 179.093 0.291 RESID 67 (A): CA 55.960 55.960 54.932 1.028 RESID 67 (A): CB 18.611 18.611 18.591 0.020 RESID 67 (A): H 7.949 7.949 7.510 0.439 RESID 68 (R): N 118.221 118.221 117.989 0.232 RESID 68 (R): HA 3.993 3.993 4.026 -0.033 RESID 68 (R): C 179.355 179.355 178.426 0.929 RESID 68 (R): CA 59.234 59.234 58.851 0.383 RESID 68 (R): CB 29.799 29.799 29.766 0.033 RESID 68 (R): H 7.917 7.917 7.990 -0.073 RESID 69 (R): N 120.551 120.551 120.032 0.519 RESID 69 (R): HA 3.923 3.923 3.994 -0.071 RESID 69 (R): C 179.120 179.120 178.065 1.055 RESID 69 (R): CA 59.310 59.310 59.083 0.227 RESID 69 (R): CB 29.189 29.189 29.951 -0.762 RESID 69 (R): H 7.749 7.749 7.937 -0.188 RESID 70 (A): N 121.098 121.098 121.254 -0.156 RESID 70 (A): HA 4.016 4.016 4.292 -0.276 RESID 70 (A): C 178.438 178.438 179.463 -1.025 RESID 70 (A): CA 55.536 55.536 54.900 0.636 RESID 70 (A): CB 17.216 17.216 18.297 -1.081 RESID 70 (A): H 8.245 8.245 7.889 0.356 RESID 71 (A): N 119.333 119.333 120.335 -1.002 RESID 71 (A): HA 4.047 4.047 4.121 -0.074 RESID 71 (A): C 180.219 180.219 179.431 0.788 RESID 71 (A): CA 55.083 55.083 54.806 0.277 RESID 71 (A): CB 18.198 18.198 18.374 -0.176 RESID 71 (A): H 8.565 8.565 8.024 0.541 RESID 72 (K): N 121.188 121.188 120.026 1.162 RESID 72 (K): HA 4.107 4.107 4.129 -0.022 RESID 72 (K): C 179.155 179.155 178.513 0.642 RESID 72 (K): CA 59.271 59.271 58.106 1.165 RESID 72 (K): CB 31.786 31.786 31.987 -0.201 RESID 72 (K): H 8.108 8.108 7.829 0.279 RESID 73 (S): N 116.976 116.976 115.418 1.558 RESID 73 (S): HA 3.957 3.957 4.127 -0.170 RESID 73 (S): C 176.394 176.394 176.546 -0.152 RESID 73 (S): CA 62.753 62.753 60.842 1.911 RESID 73 (S): CB 60.718 60.718 62.022 -1.304 RESID 73 (S): H 8.057 8.057 7.799 0.258 RESID 74 (L): N 123.741 123.741 120.991 2.750 RESID 74 (L): HA 3.831 3.831 3.817 0.014 RESID 74 (L): C 176.704 176.704 178.059 -1.355 RESID 74 (L): CA 58.545 58.545 57.791 0.754 RESID 74 (L): CB 41.862 41.862 41.499 0.363 RESID 74 (L): H 8.341 8.341 7.855 0.486 RESID 75 (S): N 113.508 113.508 115.508 -2.000 RESID 75 (S): HA 4.277 4.277 4.187 0.090 RESID 75 (S): C 177.668 177.668 176.791 0.877 RESID 75 (S): CA 61.926 61.926 62.515 -0.589 RESID 75 (S): CB 62.702 62.702 62.652 0.050 RESID 75 (S): H 8.055 8.055 7.411 0.644 RESID 76 (E): N 119.999 119.999 120.786 -0.787 RESID 76 (E): HA 4.041 4.041 4.104 -0.063 RESID 76 (E): C 178.836 178.836 178.646 0.190 RESID 76 (E): CA 58.928 58.928 59.125 -0.197 RESID 76 (E): CB 29.684 29.684 29.138 0.546 RESID 76 (E): H 7.874 7.874 7.597 0.277 RESID 77 (A): N 123.551 123.551 122.901 0.650 RESID 77 (A): HA 4.242 4.242 4.047 0.195 RESID 77 (A): C 180.005 180.005 179.519 0.486 RESID 77 (A): CA 55.031 55.031 55.005 0.026 RESID 77 (A): CB 18.237 18.237 18.453 -0.216 RESID 77 (A): H 8.043 8.043 7.470 0.573 RESID 78 (Y): N 116.371 116.371 117.377 -1.006 RESID 78 (Y): HA 4.418 4.418 4.296 0.122 RESID 78 (Y): C 178.901 178.901 178.662 0.239 RESID 78 (Y): CA 60.302 60.302 59.678 0.624 RESID 78 (Y): CB 37.416 37.416 37.546 -0.130 RESID 78 (Y): H 8.699 8.699 8.174 0.525 RESID 79 (Q): N 116.649 116.649 118.760 -2.111 RESID 79 (Q): HA 4.212 4.212 4.091 0.121 RESID 79 (Q): C 177.778 177.778 178.280 -0.502 RESID 79 (Q): CA 57.922 57.922 59.146 -1.224 RESID 79 (Q): CB 28.659 28.659 28.394 0.265 RESID 79 (Q): H 7.667 7.667 7.904 -0.237 RESID 80 (K): N 118.855 118.855 120.179 -1.324 RESID 80 (K): HA 4.293 4.293 4.171 0.122 RESID 80 (K): C 178.038 178.038 179.027 -0.989 RESID 80 (K): CA 57.474 57.474 59.630 -2.156 RESID 80 (K): CB 32.816 32.816 32.575 0.241 RESID 80 (K): H 7.766 7.766 7.512 0.254 RESID 81 (V): N 117.863 117.863 118.820 -0.957 RESID 81 (V): HA 4.076 4.076 3.911 0.165 RESID 81 (V): C 176.805 176.805 176.522 0.283 RESID 81 (V): CA 63.409 63.409 65.056 -1.647 RESID 81 (V): CB 32.423 32.423 32.162 0.261 RESID 81 (V): H 7.821 7.821 7.805 0.016 RESID 82 (E): N 122.552 122.552 120.634 1.918 RESID 82 (E): HA 4.277 4.277 4.138 0.139 RESID 82 (E): C 177.559 177.559 177.180 0.379 RESID 82 (E): CA 57.300 57.300 57.121 0.179 RESID 82 (E): CB 29.927 29.927 29.643 0.284 RESID 82 (E): H 8.329 8.329 7.936 0.393 RESID 83 (G): N 109.040 109.040 115.848 -6.808 RESID 83 (G): C 174.590 174.590 173.870 0.720 RESID 83 (G): CA 45.530 45.530 45.399 0.131 RESID 83 (G): H 8.309 8.309 8.359 -0.050 RESID 84 (S): N 115.258 115.258 118.996 -3.738 RESID 84 (S): HA 4.495 4.495 4.747 -0.252 RESID 84 (S): C 175.217 175.217 174.454 0.763 RESID 84 (S): CA 58.580 58.580 57.916 0.665 RESID 84 (S): CB 63.827 63.827 64.100 -0.273 RESID 84 (S): H 8.180 8.180 8.252 -0.072 RESID 85 (G): N 110.681 110.681 111.792 -1.111 RESID 85 (G): C 174.063 174.063 174.616 -0.553 RESID 85 (G): CA 45.395 45.395 45.247 0.148 RESID 85 (G): H 8.472 8.472 8.310 0.162 RESID 86 (D): N 120.537 120.537 119.030 1.507 RESID 86 (D): HA 4.597 4.597 4.263 0.334 RESID 86 (D): C 176.761 176.761 175.343 1.418 RESID 86 (D): CA 54.451 54.451 55.487 -1.036 RESID 86 (D): CB 41.069 41.069 40.427 0.642 RESID 86 (D): H 8.272 8.272 7.831 0.441 RESID 87 (K): N 121.608 121.608 115.775 5.833 RESID 87 (K): HA 4.246 4.246 4.080 0.166 RESID 87 (K): C 177.342 177.342 175.353 1.989 RESID 87 (K): CA 56.545 56.545 56.074 0.471 RESID 87 (K): CB 32.302 32.302 31.060 1.242 RESID 87 (K): H 8.344 8.344 8.283 0.061 RESID 88 (G): N 108.711 108.711 108.174 0.537 RESID 88 (G): C 174.216 174.216 174.041 0.175 RESID 88 (G): CA 45.339 45.339 44.766 0.574 RESID 88 (G): H 8.449 8.449 8.338 0.111 RESID 89 (K): N 120.508 120.508 128.181 -7.673 RESID 89 (K): HA 4.266 4.266 4.161 0.105 RESID 89 (K): C 176.464 176.464 175.705 0.759 RESID 89 (K): CA 56.214 56.214 55.282 0.932 RESID 89 (K): CB 32.824 32.824 32.348 0.476 RESID 89 (K): H 7.958 7.958 8.143 -0.185 RESID 90 (I): N 121.127 121.127 126.043 -4.916 RESID 90 (I): HA 4.091 4.091 3.892 0.199 RESID 90 (I): C 175.896 175.896 175.846 0.050 RESID 90 (I): CA 61.022 61.022 61.320 -0.298 RESID 90 (I): CB 38.488 38.488 37.656 0.833 RESID 90 (I): H 8.005 8.005 7.839 0.166 RESID 91 (F): N 123.843 123.843 128.684 -4.841 RESID 91 (F): HA 4.615 4.615 4.614 0.001 RESID 91 (F): C 175.327 175.327 175.645 -0.318 RESID 91 (F): CA 57.565 57.565 57.283 0.282 RESID 91 (F): CB 39.457 39.457 39.467 -0.010 RESID 91 (F): H 8.283 8.283 8.445 -0.162 RESID 92 (Q): N 122.349 122.349 124.000 -1.651 RESID 92 (Q): HA 4.296 4.296 4.280 0.016 RESID 92 (Q): C 175.338 175.338 175.619 -0.281 RESID 92 (Q): CA 55.492 55.492 56.290 -0.798 RESID 92 (Q): CB 29.708 29.708 28.979 0.729 RESID 92 (Q): H 8.212 8.212 8.739 -0.527 RESID 93 (K): N 123.137 123.137 126.784 -3.647 RESID 93 (K): HA 4.250 4.250 4.205 0.045 RESID 93 (K): C 176.492 176.492 176.171 0.321 RESID 93 (K): CA 56.272 56.272 56.797 -0.525 RESID 93 (K): CB 33.055 33.055 32.898 0.157 RESID 93 (K): H 8.364 8.364 8.688 -0.324 RESID 94 (E): N 122.671 122.671 125.168 -2.497 RESID 94 (E): HA 4.246 4.246 4.417 -0.171 RESID 94 (E): C 177.008 177.008 176.466 0.542 RESID 94 (E): CA 56.848 56.848 56.108 0.739 RESID 94 (E): CB 30.054 30.054 29.775 0.279 RESID 94 (E): H 8.571 8.571 8.655 -0.084 RESID 95 (G): N 110.337 110.337 114.553 -4.216 RESID 95 (G): C 174.070 174.070 172.843 1.227 RESID 95 (G): CA 45.191 45.191 44.623 0.568 RESID 95 (G): H 8.490 8.490 8.615 -0.125 RESID 96 (E): N 120.183 120.183 119.459 0.724 RESID 96 (E): HA 4.339 4.339 4.476 -0.137 RESID 96 (E): C 176.463 176.463 174.587 1.876 RESID 96 (E): CA 56.204 56.204 55.664 0.540 RESID 96 (E): CB 30.433 30.433 31.406 -0.973 RESID 96 (E): H 8.142 8.142 8.213 -0.071 RESID 97 (S): N 116.979 116.979 118.845 -1.866 RESID 97 (S): HA 4.472 4.472 4.894 -0.422 RESID 97 (S): C 174.162 174.162 173.383 0.779 RESID 97 (S): CA 58.070 58.070 58.384 -0.314 RESID 97 (S): CB 63.710 63.710 63.449 0.261 RESID 97 (S): H 8.381 8.381 8.536 -0.155 RESID 98 (I): N 122.626 122.626 124.328 -1.702 RESID 98 (I): HA 4.201 4.201 4.762 -0.561 RESID 98 (I): C 175.921 175.921 174.469 1.452 RESID 98 (I): CA 60.947 60.947 59.965 0.982 RESID 98 (I): CB 38.616 38.616 39.332 -0.716 RESID 98 (I): H 8.216 8.216 8.214 0.002 RESID 99 (L): N 126.765 126.765 120.566 6.199 RESID 99 (L): HA 4.399 4.399 5.062 -0.663 RESID 99 (L): C 176.093 176.093 175.550 0.543 RESID 99 (L): CA 54.853 54.853 54.148 0.705 RESID 99 (L): CB 42.135 42.135 44.549 -2.414 RESID 99 (L): H 8.326 8.326 8.987 -0.661 N HA C CA CB H RESID 3 (S): 0.897 0.219 -0.804 0.189 -0.703 0.469 RESID 4 (P): ----- 0.236 -0.097 0.242 -0.183 ----- RESID 5 (D): -1.715 0.098 0.536 -0.723 0.628 -0.250 RESID 6 (E): 3.045 -0.016 0.051 -0.657 0.474 -0.723 RESID 7 (N): 2.228 -0.101 -0.988 -0.560 -1.506 0.853 RESID 8 (I): -1.374 -0.047 ----- 0.767 -0.051 0.570 RESID 9 (A): 0.100 0.297 1.175 -0.387 -0.302 0.004 RESID 10 (K): -0.378 0.062 0.807 0.209 -0.351 0.355 RESID 11 (F): 3.436 0.344 0.118 -0.054 0.744 0.277 RESID 12 (E): 0.937 0.055 1.170 0.803 0.228 0.780 RESID 13 (K): 0.675 -0.049 0.273 0.083 -0.363 -0.283 RESID 14 (A): 1.523 0.011 1.079 0.092 -0.235 0.035 RESID 15 (Y): ----- -0.306 -1.719 0.321 -0.808 1.087 RESID 16 (K): 1.336 0.064 0.309 -0.934 -0.134 -0.009 RESID 17 (K): -0.574 -0.240 ----- -1.289 -0.704 -0.108 RESID 18 (A): -0.799 0.277 0.462 -0.982 0.862 0.051 RESID 19 (E): 2.129 0.321 1.386 0.173 0.517 0.854 RESID 20 (E): 1.215 -0.059 -0.671 0.248 -0.056 0.115 RESID 21 (L): -0.275 0.145 -0.635 -1.234 -0.446 -0.179 RESID 22 (N): 5.316 -0.154 0.020 -0.409 0.945 0.312 RESID 23 (Q): -0.457 0.040 0.310 -0.935 -0.955 0.496 RESID 24 (G): -0.865 ----- 0.139 0.853 ----- -0.398 RESID 25 (E): -1.210 0.190 -2.188 0.758 -0.393 0.890 RESID 26 (L): ----- 0.060 1.526 -0.055 -0.877 -0.210 RESID 27 (M): 1.850 -0.126 ----- 0.053 2.214 0.620 RESID 28 (G): 0.130 ----- -0.547 0.802 ----- -0.052 RESID 29 (R): -2.260 -0.186 -0.097 0.917 0.414 0.764 RESID 30 (A): -0.975 0.082 -0.663 0.720 0.027 0.025 RESID 31 (L): -2.574 0.101 -0.501 0.093 0.700 0.019 RESID 32 (Y): -1.029 -0.270 -1.510 0.030 0.108 0.236 RESID 33 (N): -0.569 -0.067 0.798 -0.747 -1.824 0.347 RESID 34 (I): 1.083 -0.353 0.117 1.137 0.699 -0.040 RESID 35 (G): -0.553 ----- -0.677 1.778 ----- -0.035 RESID 36 (L): -0.955 0.018 1.251 0.707 0.185 0.442 RESID 37 (E): 0.418 -0.062 0.475 -0.292 0.846 -0.073 RESID 38 (K): -0.461 -0.151 0.601 -0.554 -0.999 0.554 RESID 39 (N): 1.218 -0.268 2.277 -0.077 -0.281 0.292 RESID 40 (K): 2.697 -0.057 0.036 1.111 0.061 0.563 RESID 41 (M): -1.443 0.129 -0.877 -0.889 1.210 -0.438 RESID 42 (G): 0.138 ----- 0.367 -0.570 ----- 0.309 RESID 43 (K): 1.465 0.133 0.167 -0.605 -1.540 0.389 RESID 44 (V): -1.399 -0.085 -0.459 0.897 0.194 -0.250 RESID 45 (K): -1.139 -0.051 0.877 -0.046 -0.386 -0.081 RESID 46 (E): -0.431 0.024 -0.056 0.574 0.431 0.023 RESID 47 (A): -1.083 -0.144 -0.806 0.951 0.043 1.032 RESID 48 (I): -2.671 -0.161 -1.017 0.524 0.708 0.026 RESID 49 (E): -3.015 0.032 0.691 -0.139 -0.128 -0.431 RESID 50 (Y): -0.703 -0.444 -0.160 3.039 -0.956 0.113 RESID 51 (F): 0.962 0.282 0.673 -1.191 -0.253 0.858 RESID 52 (L): -0.112 0.130 1.256 -0.144 0.685 0.490 RESID 53 (R): 0.318 -0.062 0.521 -0.041 1.537 0.141 RESID 54 (A): -0.727 -0.272 -1.449 -0.373 -0.897 0.472 RESID 55 (K): -1.891 -0.375 -1.590 1.073 0.182 0.510 RESID 56 (K): -3.184 -0.016 0.910 0.112 0.088 -0.080 RESID 57 (V): 2.175 0.142 0.100 0.072 -0.134 0.050 RESID 58 (F): -0.408 0.431 1.533 -1.807 -0.302 1.021 RESID 59 (D): 0.137 0.067 1.418 -0.519 -0.736 0.644 RESID 60 (A): 2.998 0.091 0.399 0.659 -0.716 0.210 RESID 61 (E): -1.286 0.183 -0.261 -1.231 -0.109 0.204 RESID 62 (H): 2.107 -0.117 -0.361 -0.200 -1.429 0.686 RESID 63 (D): -1.422 -0.017 -0.166 -0.683 -0.918 0.384 RESID 64 (T): -2.098 -0.164 1.261 0.037 -0.516 -0.348 RESID 65 (D): 2.045 -0.067 0.323 0.066 0.607 0.060 RESID 66 (G): 2.525 ----- 0.541 0.141 ----- 0.465 RESID 67 (A): -2.345 -0.191 0.291 1.028 0.020 0.439 RESID 68 (R): 0.232 -0.033 0.929 0.383 0.033 -0.073 RESID 69 (R): 0.519 -0.071 1.055 0.227 -0.762 -0.188 RESID 70 (A): -0.156 -0.276 -1.025 0.636 -1.081 0.356 RESID 71 (A): -1.002 -0.074 0.788 0.277 -0.176 0.541 RESID 72 (K): 1.162 -0.022 0.642 1.165 -0.201 0.279 RESID 73 (S): 1.558 -0.170 -0.152 1.911 -1.304 0.258 RESID 74 (L): 2.750 0.014 -1.355 0.754 0.363 0.486 RESID 75 (S): -2.000 0.090 0.877 -0.589 0.050 0.644 RESID 76 (E): -0.787 -0.063 0.190 -0.197 0.546 0.277 RESID 77 (A): 0.650 0.195 0.486 0.026 -0.216 0.573 RESID 78 (Y): -1.006 0.122 0.239 0.624 -0.130 0.525 RESID 79 (Q): -2.111 0.121 -0.502 -1.224 0.265 -0.237 RESID 80 (K): -1.324 0.122 -0.989 -2.156 0.241 0.254 RESID 81 (V): -0.957 0.165 0.283 -1.647 0.261 0.016 RESID 82 (E): 1.918 0.139 0.379 0.179 0.284 0.393 RESID 83 (G): -6.808 ----- 0.720 0.131 ----- -0.050 RESID 84 (S): -3.738 -0.252 0.763 0.665 -0.273 -0.072 RESID 85 (G): -1.111 ----- -0.553 0.148 ----- 0.162 RESID 86 (D): 1.507 0.334 1.418 -1.036 0.642 0.441 RESID 87 (K): 5.833 0.166 1.989 0.471 1.242 0.061 RESID 88 (G): 0.537 ----- 0.175 0.574 ----- 0.111 RESID 89 (K): -7.673 0.105 0.759 0.932 0.476 -0.185 RESID 90 (I): -4.916 0.199 0.050 -0.298 0.833 0.166 RESID 91 (F): -4.841 0.001 -0.318 0.282 -0.010 -0.162 RESID 92 (Q): -1.651 0.016 -0.281 -0.798 0.729 -0.527 RESID 93 (K): -3.647 0.045 0.321 -0.525 0.157 -0.324 RESID 94 (E): -2.497 -0.171 0.542 0.739 0.279 -0.084 RESID 95 (G): -4.216 ----- 1.227 0.568 ----- -0.125 RESID 96 (E): 0.724 -0.137 1.876 0.540 -0.973 -0.071 RESID 97 (S): -1.866 -0.422 0.779 -0.314 0.261 -0.155 RESID 98 (I): -1.702 -0.561 1.452 0.982 -0.716 0.002 RESID 99 (L): 6.199 -0.663 0.543 0.705 -2.414 -0.661 DATA CS_STAT_INFO N RMS: 2.322 ppm Count: 94 Average Difference: 0.295 +/- 2.316 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 108 Average Difference: 0.008 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 95 Average Difference: -0.214 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 98 Average Difference: -0.070 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 0.754 ppm Count: 88 Average Difference: 0.073 +/- 0.755 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 96 Average Difference: -0.189 +/- 0.385 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 173.758 0.133 RESID 2 (G): CA 44.831 44.831 44.354 0.477 RESID 3 (S): N 117.545 117.545 116.721 0.824 RESID 3 (S): HA 4.799 4.799 4.690 0.109 RESID 3 (S): C 173.162 173.162 174.621 -1.459 RESID 3 (S): CA 56.530 56.530 56.813 -0.283 RESID 3 (S): CB 63.002 63.002 63.512 -0.510 RESID 3 (S): H 8.428 8.428 8.111 0.317 RESID 4 (P): HA 4.644 4.644 4.398 0.246 RESID 4 (P): C 178.093 178.093 178.064 0.029 RESID 4 (P): CA 65.378 65.378 65.621 -0.243 RESID 4 (P): CB 31.965 31.965 31.613 0.352 RESID 5 (D): N 115.270 115.270 114.526 0.744 RESID 5 (D): HA 4.353 4.353 4.301 0.052 RESID 5 (D): C 178.915 178.915 178.442 0.473 RESID 5 (D): CA 56.796 56.796 57.167 -0.371 RESID 5 (D): CB 40.690 40.690 39.782 0.908 RESID 5 (D): H 8.233 8.233 8.786 -0.553 RESID 6 (E): N 121.390 121.390 119.876 1.514 RESID 6 (E): HA 4.027 4.027 3.935 0.092 RESID 6 (E): C 178.836 178.836 178.936 -0.100 RESID 6 (E): CA 58.594 58.594 58.997 -0.403 RESID 6 (E): CB 29.641 29.641 29.457 0.184 RESID 6 (E): H 7.770 7.770 7.840 -0.070 RESID 7 (N): N 119.966 119.966 118.564 1.402 RESID 7 (N): HA 4.155 4.155 4.135 0.020 RESID 7 (N): C 176.723 176.723 177.381 -0.658 RESID 7 (N): CA 55.007 55.007 55.687 -0.680 RESID 7 (N): CB 36.627 36.627 38.020 -1.393 RESID 7 (N): H 8.378 8.378 7.716 0.662 RESID 8 (I): N 119.915 119.915 120.769 -0.854 RESID 8 (I): HA 3.608 3.608 3.721 -0.113 RESID 8 (I): CA 66.495 66.495 65.546 0.949 RESID 8 (I): CB 37.558 37.558 37.639 -0.081 RESID 8 (I): H 8.626 8.626 8.273 0.353 RESID 9 (A): N 121.268 121.268 121.366 -0.098 RESID 9 (A): HA 4.235 4.235 3.957 0.278 RESID 9 (A): C 180.624 180.624 179.506 1.118 RESID 9 (A): CA 54.922 54.922 55.190 -0.268 RESID 9 (A): CB 17.710 17.710 18.038 -0.328 RESID 9 (A): H 7.597 7.597 7.746 -0.149 RESID 10 (K): N 118.798 118.798 119.037 -0.239 RESID 10 (K): HA 4.011 4.011 4.017 -0.006 RESID 10 (K): C 180.034 180.034 179.162 0.872 RESID 10 (K): CA 59.264 59.264 58.951 0.313 RESID 10 (K): CB 31.744 31.744 32.214 -0.470 RESID 10 (K): H 7.569 7.569 7.256 0.313 RESID 11 (F): N 121.394 121.394 118.471 2.923 RESID 11 (F): HA 4.728 4.728 4.344 0.384 RESID 11 (F): C 178.445 178.445 178.245 0.200 RESID 11 (F): CA 59.549 59.549 59.488 0.061 RESID 11 (F): CB 39.001 39.001 38.133 0.868 RESID 11 (F): H 8.347 8.347 7.961 0.386 RESID 12 (E): N 121.864 121.864 120.080 1.784 RESID 12 (E): HA 4.127 4.127 4.124 0.003 RESID 12 (E): C 179.600 179.600 178.803 0.797 RESID 12 (E): CA 59.803 59.803 59.034 0.769 RESID 12 (E): CB 29.488 29.488 29.173 0.315 RESID 12 (E): H 9.184 9.184 8.235 0.949 RESID 13 (K): N 120.472 120.472 119.870 0.602 RESID 13 (K): HA 4.127 4.127 4.138 -0.011 RESID 13 (K): C 179.120 179.120 178.800 0.320 RESID 13 (K): CA 59.308 59.308 59.380 -0.072 RESID 13 (K): CB 32.147 32.147 32.447 -0.300 RESID 13 (K): H 7.800 7.800 7.828 -0.028 RESID 14 (A): N 122.753 122.753 121.279 1.474 RESID 14 (A): HA 4.205 4.205 4.127 0.078 RESID 14 (A): C 180.640 180.640 178.961 1.679 RESID 14 (A): CA 54.756 54.756 54.736 0.020 RESID 14 (A): CB 17.913 17.913 18.497 -0.584 RESID 14 (A): H 8.001 8.001 8.081 -0.080 RESID 15 (Y): HA 3.850 3.850 4.138 -0.288 RESID 15 (Y): C 175.898 175.898 177.593 -1.695 RESID 15 (Y): CA 62.008 62.008 61.865 0.143 RESID 15 (Y): CB 37.756 37.756 38.518 -0.762 RESID 15 (Y): H 8.906 8.906 7.940 0.966 RESID 16 (K): N 119.082 119.082 118.234 0.848 RESID 16 (K): HA 3.985 3.985 3.918 0.067 RESID 16 (K): C 179.068 179.068 178.702 0.366 RESID 16 (K): CA 58.622 58.622 60.004 -1.382 RESID 16 (K): CB 32.131 32.131 32.269 -0.138 RESID 16 (K): H 8.059 8.059 8.126 -0.067 RESID 17 (K): N 119.708 119.708 120.032 -0.324 RESID 17 (K): HA 4.142 4.142 4.395 -0.253 RESID 17 (K): CA 57.951 57.951 59.208 -1.257 RESID 17 (K): CB 31.802 31.802 32.522 -0.720 RESID 17 (K): H 7.900 7.900 7.765 0.135 RESID 18 (A): N 120.860 120.860 121.400 -0.540 RESID 18 (A): HA 4.329 4.329 4.021 0.308 RESID 18 (A): C 179.572 179.572 179.481 0.091 RESID 18 (A): CA 54.110 54.110 55.155 -1.045 RESID 18 (A): CB 18.782 18.782 17.953 0.828 RESID 18 (A): H 7.854 7.854 7.962 -0.108 RESID 19 (E): N 120.904 120.904 118.994 1.910 RESID 19 (E): HA 4.240 4.240 3.911 0.329 RESID 19 (E): C 180.268 180.268 178.966 1.302 RESID 19 (E): CA 59.147 59.147 58.716 0.431 RESID 19 (E): CB 29.889 29.889 29.233 0.656 RESID 19 (E): H 8.690 8.690 7.802 0.888 RESID 20 (E): N 120.868 120.868 119.358 1.510 RESID 20 (E): HA 4.024 4.024 4.064 -0.040 RESID 20 (E): C 177.975 177.975 178.749 -0.774 RESID 20 (E): CA 58.935 58.935 58.656 0.279 RESID 20 (E): CB 29.549 29.549 29.523 0.026 RESID 20 (E): H 7.898 7.898 7.688 0.210 RESID 21 (L): N 116.701 116.701 116.470 0.231 RESID 21 (L): HA 4.351 4.351 4.251 0.100 RESID 21 (L): C 176.199 176.199 176.741 -0.542 RESID 21 (L): CA 54.158 54.158 54.932 -0.774 RESID 21 (L): CB 41.776 41.776 42.299 -0.523 RESID 21 (L): H 7.393 7.393 7.570 -0.177 RESID 22 (N): N 118.557 118.557 116.064 2.493 RESID 22 (N): HA 4.278 4.278 4.448 -0.170 RESID 22 (N): C 174.436 174.436 174.344 0.092 RESID 22 (N): CA 54.104 54.104 54.216 -0.112 RESID 22 (N): CB 37.364 37.364 37.505 -0.141 RESID 22 (N): H 7.994 7.994 7.594 0.400 RESID 23 (Q): N 118.344 118.344 118.429 -0.085 RESID 23 (Q): HA 4.557 4.557 4.595 -0.038 RESID 23 (Q): C 176.685 176.685 176.585 0.100 RESID 23 (Q): CA 53.983 53.983 54.787 -0.804 RESID 23 (Q): CB 27.770 27.770 29.073 -1.303 RESID 23 (Q): H 8.378 8.378 7.946 0.432 RESID 24 (G): N 113.071 113.071 114.734 -1.663 RESID 24 (G): C 175.286 175.286 175.311 -0.025 RESID 24 (G): CA 47.823 47.823 46.924 0.899 RESID 24 (G): H 8.468 8.468 8.827 -0.359 RESID 25 (E): N 120.717 120.717 121.895 -1.178 RESID 25 (E): HA 4.124 4.124 3.987 0.137 RESID 25 (E): C 176.495 176.495 178.677 -2.182 RESID 25 (E): CA 59.621 59.621 58.929 0.692 RESID 25 (E): CB 28.636 28.636 29.077 -0.441 RESID 25 (E): H 9.067 9.067 8.224 0.843 RESID 26 (L): HA 4.222 4.222 4.101 0.121 RESID 26 (L): C 180.590 180.590 179.328 1.262 RESID 26 (L): CA 56.882 56.882 57.616 -0.734 RESID 26 (L): CB 41.231 41.231 41.675 -0.444 RESID 26 (L): H 7.165 7.165 7.351 -0.186 RESID 27 (M): N 121.053 121.053 117.937 3.116 RESID 27 (M): HA 3.932 3.932 4.189 -0.257 RESID 27 (M): CA 59.980 59.980 59.357 0.623 RESID 27 (M): CB 34.537 34.537 32.008 2.529 RESID 27 (M): H 8.203 8.203 7.466 0.737 RESID 28 (G): N 106.038 106.038 107.217 -1.179 RESID 28 (G): C 174.900 174.900 175.666 -0.766 RESID 28 (G): CA 47.672 47.672 46.532 1.140 RESID 28 (G): H 8.527 8.527 8.366 0.161 RESID 29 (R): N 120.201 120.201 121.935 -1.734 RESID 29 (R): HA 4.195 4.195 4.198 -0.003 RESID 29 (R): C 178.065 178.065 178.533 -0.468 RESID 29 (R): CA 59.974 59.974 59.467 0.507 RESID 29 (R): CB 30.416 30.416 30.148 0.269 RESID 29 (R): H 8.224 8.224 8.168 0.056 RESID 30 (A): N 121.394 121.394 122.774 -1.380 RESID 30 (A): HA 4.197 4.197 4.138 0.059 RESID 30 (A): C 179.433 179.433 179.778 -0.345 RESID 30 (A): CA 55.838 55.838 55.133 0.705 RESID 30 (A): CB 18.269 18.269 18.372 -0.103 RESID 30 (A): H 7.876 7.876 7.757 0.119 RESID 31 (L): N 116.122 116.122 118.526 -2.404 RESID 31 (L): HA 4.003 4.003 3.923 0.080 RESID 31 (L): C 178.416 178.416 178.954 -0.538 RESID 31 (L): CA 57.921 57.921 57.694 0.227 RESID 31 (L): CB 42.463 42.463 41.861 0.602 RESID 31 (L): H 8.084 8.084 7.966 0.118 RESID 32 (Y): N 119.225 119.225 120.569 -1.344 RESID 32 (Y): HA 4.063 4.063 4.318 -0.255 RESID 32 (Y): C 176.310 176.310 177.644 -1.334 RESID 32 (Y): CA 61.992 61.992 61.998 -0.006 RESID 32 (Y): CB 38.659 38.659 38.607 0.052 RESID 32 (Y): H 8.562 8.562 8.379 0.183 RESID 33 (N): N 116.880 116.880 117.183 -0.303 RESID 33 (N): HA 4.068 4.068 4.123 -0.055 RESID 33 (N): C 178.353 178.353 177.619 0.734 RESID 33 (N): CA 55.858 55.858 55.554 0.304 RESID 33 (N): CB 35.968 35.968 37.315 -1.347 RESID 33 (N): H 8.213 8.213 7.948 0.265 RESID 34 (I): N 121.401 121.401 120.496 0.905 RESID 34 (I): HA 3.300 3.300 3.674 -0.374 RESID 34 (I): C 177.867 177.867 177.726 0.141 RESID 34 (I): CA 66.528 66.528 65.433 1.095 RESID 34 (I): CB 37.839 37.839 37.180 0.659 RESID 34 (I): H 8.087 8.087 8.167 -0.080 RESID 35 (G): N 107.275 107.275 107.826 -0.551 RESID 35 (G): C 175.048 175.048 175.714 -0.666 RESID 35 (G): CA 48.547 48.547 46.736 1.811 RESID 35 (G): H 7.922 7.922 7.807 0.115 RESID 36 (L): N 120.414 120.414 121.645 -1.231 RESID 36 (L): HA 4.048 4.048 3.957 0.091 RESID 36 (L): C 180.804 180.804 179.037 1.767 RESID 36 (L): CA 58.063 58.063 57.743 0.320 RESID 36 (L): CB 41.701 41.701 41.522 0.179 RESID 36 (L): H 8.177 8.177 7.620 0.557 RESID 37 (E): N 120.083 120.083 118.764 1.319 RESID 37 (E): HA 4.075 4.075 4.073 0.002 RESID 37 (E): C 179.517 179.517 179.352 0.165 RESID 37 (E): CA 58.603 58.603 58.971 -0.368 RESID 37 (E): CB 29.799 29.799 28.942 0.857 RESID 37 (E): H 7.750 7.750 7.730 0.020 RESID 38 (K): N 118.263 118.263 118.571 -0.308 RESID 38 (K): HA 3.862 3.862 4.034 -0.172 RESID 38 (K): C 179.253 179.253 178.751 0.502 RESID 38 (K): CA 57.937 57.937 58.339 -0.402 RESID 38 (K): CB 30.769 30.769 31.901 -1.131 RESID 38 (K): H 8.550 8.550 8.056 0.494 RESID 39 (N): N 118.329 118.329 117.542 0.787 RESID 39 (N): HA 4.193 4.193 4.480 -0.287 RESID 39 (N): C 179.428 179.428 177.531 1.897 RESID 39 (N): CA 56.177 56.177 55.750 0.427 RESID 39 (N): CB 38.478 38.478 38.486 -0.007 RESID 39 (N): H 8.294 8.294 7.890 0.404 RESID 40 (K): N 121.176 121.176 119.128 2.048 RESID 40 (K): HA 4.047 4.047 4.083 -0.036 RESID 40 (K): C 178.229 178.229 178.652 -0.423 RESID 40 (K): CA 59.471 59.471 58.480 0.991 RESID 40 (K): CB 32.427 32.427 32.377 0.050 RESID 40 (K): H 7.912 7.912 7.616 0.296 RESID 41 (M): N 114.548 114.548 116.128 -1.580 RESID 41 (M): HA 4.512 4.512 4.346 0.166 RESID 41 (M): C 175.915 175.915 177.063 -1.148 RESID 41 (M): CA 55.529 55.529 56.581 -1.052 RESID 41 (M): CB 34.022 34.022 33.104 0.918 RESID 41 (M): H 7.389 7.389 7.787 -0.398 RESID 42 (G): N 107.409 107.409 106.302 1.107 RESID 42 (G): C 175.041 175.041 174.916 0.125 RESID 42 (G): CA 45.335 45.335 45.214 0.121 RESID 42 (G): H 7.929 7.929 7.547 0.382 RESID 43 (K): N 124.326 124.326 122.647 1.679 RESID 43 (K): HA 4.684 4.684 4.443 0.241 RESID 43 (K): C 176.514 176.514 176.357 0.157 RESID 43 (K): CA 53.791 53.791 54.576 -0.785 RESID 43 (K): CB 30.065 30.065 30.456 -0.391 RESID 43 (K): H 8.040 8.040 8.076 -0.036 RESID 44 (V): N 121.020 121.020 121.893 -0.873 RESID 44 (V): HA 3.580 3.580 3.589 -0.009 RESID 44 (V): C 177.096 177.096 177.235 -0.139 RESID 44 (V): CA 66.166 66.166 66.558 -0.392 RESID 44 (V): CB 31.869 31.869 31.778 0.091 RESID 44 (V): H 7.439 7.439 7.744 -0.305 RESID 45 (K): N 119.164 119.164 118.941 0.223 RESID 45 (K): HA 3.950 3.950 4.004 -0.054 RESID 45 (K): C 179.726 179.726 178.708 1.018 RESID 45 (K): CA 60.153 60.153 59.196 0.957 RESID 45 (K): CB 31.446 31.446 31.474 -0.028 RESID 45 (K): H 8.427 8.427 8.702 -0.275 RESID 46 (E): N 118.446 118.446 119.866 -1.420 RESID 46 (E): HA 4.092 4.092 4.070 0.022 RESID 46 (E): C 178.490 178.490 178.410 0.080 RESID 46 (E): CA 59.327 59.327 58.884 0.443 RESID 46 (E): CB 29.764 29.764 29.177 0.588 RESID 46 (E): H 7.867 7.867 8.263 -0.396 RESID 47 (A): N 122.279 122.279 123.310 -1.031 RESID 47 (A): HA 3.513 3.513 3.838 -0.325 RESID 47 (A): C 178.065 178.065 179.091 -1.026 RESID 47 (A): CA 55.905 55.905 55.006 0.899 RESID 47 (A): CB 18.256 18.256 18.151 0.106 RESID 47 (A): H 8.315 8.315 7.756 0.559 RESID 48 (I): N 115.863 115.863 118.420 -2.557 RESID 48 (I): HA 3.401 3.401 3.568 -0.167 RESID 48 (I): C 176.808 176.808 177.807 -0.999 RESID 48 (I): CA 66.282 66.282 65.569 0.713 RESID 48 (I): CB 38.375 38.375 37.576 0.799 RESID 48 (I): H 8.077 8.077 7.731 0.346 RESID 49 (E): N 116.853 116.853 119.825 -2.972 RESID 49 (E): HA 3.920 3.920 3.887 0.033 RESID 49 (E): C 179.914 179.914 179.266 0.648 RESID 49 (E): CA 59.535 59.535 59.660 -0.125 RESID 49 (E): CB 28.995 28.995 29.119 -0.124 RESID 49 (E): H 7.175 7.175 7.592 -0.417 RESID 50 (Y): N 117.578 117.578 118.393 -0.815 RESID 50 (Y): HA 3.774 3.774 4.214 -0.440 RESID 50 (Y): C 178.462 178.462 178.600 -0.138 RESID 50 (Y): CA 64.368 64.368 61.223 3.145 RESID 50 (Y): CB 37.345 37.345 38.173 -0.828 RESID 50 (Y): H 7.676 7.676 7.765 -0.089 RESID 51 (F): N 119.480 119.480 118.481 0.999 RESID 51 (F): HA 4.711 4.711 4.437 0.274 RESID 51 (F): C 178.720 178.720 178.002 0.718 RESID 51 (F): CA 58.958 58.958 60.181 -1.223 RESID 51 (F): CB 37.771 37.771 38.086 -0.315 RESID 51 (F): H 9.013 9.013 7.964 1.049 RESID 52 (L): N 120.365 120.365 120.656 -0.291 RESID 52 (L): HA 4.093 4.093 3.979 0.114 RESID 52 (L): C 180.229 180.229 178.990 1.239 RESID 52 (L): CA 58.252 58.252 58.203 0.049 RESID 52 (L): CB 42.160 42.160 41.469 0.691 RESID 52 (L): H 8.906 8.906 8.612 0.294 RESID 53 (R): N 119.294 119.294 119.057 0.237 RESID 53 (R): HA 3.929 3.929 3.902 0.027 RESID 53 (R): C 179.087 179.087 178.507 0.580 RESID 53 (R): CA 59.580 59.580 59.760 -0.180 RESID 53 (R): CB 31.418 31.418 29.949 1.469 RESID 53 (R): H 7.846 7.846 8.054 -0.208 RESID 54 (A): N 121.351 121.351 121.400 -0.049 RESID 54 (A): HA 3.693 3.693 3.912 -0.219 RESID 54 (A): C 177.631 177.631 179.061 -1.430 RESID 54 (A): CA 55.115 55.115 55.312 -0.197 RESID 54 (A): CB 17.612 17.612 18.361 -0.749 RESID 54 (A): H 8.892 8.892 8.152 0.740 RESID 55 (K): N 117.135 117.135 118.762 -1.627 RESID 55 (K): HA 3.835 3.835 4.344 -0.509 RESID 55 (K): C 176.970 176.970 178.575 -1.605 RESID 55 (K): CA 60.725 60.725 59.586 1.139 RESID 55 (K): CB 32.602 32.602 32.433 0.169 RESID 55 (K): H 8.626 8.626 7.997 0.629 RESID 56 (K): N 116.695 116.695 119.859 -3.164 RESID 56 (K): HA 4.171 4.171 4.224 -0.053 RESID 56 (K): C 180.037 180.037 179.226 0.811 RESID 56 (K): CA 59.606 59.606 59.443 0.163 RESID 56 (K): CB 32.349 32.349 32.271 0.078 RESID 56 (K): H 7.652 7.652 7.922 -0.270 RESID 57 (V): N 120.809 120.809 118.592 2.217 RESID 57 (V): HA 3.753 3.753 3.684 0.069 RESID 57 (V): C 178.174 178.174 177.889 0.285 RESID 57 (V): CA 66.226 66.226 66.155 0.071 RESID 57 (V): CB 31.424 31.424 31.362 0.062 RESID 57 (V): H 7.583 7.583 7.684 -0.101 RESID 58 (F): N 118.864 118.864 119.729 -0.865 RESID 58 (F): HA 4.521 4.521 4.151 0.370 RESID 58 (F): C 179.187 179.187 177.587 1.600 RESID 58 (F): CA 59.849 59.849 61.419 -1.570 RESID 58 (F): CB 37.753 37.753 37.888 -0.135 RESID 58 (F): H 8.871 8.871 7.929 0.942 RESID 59 (D): N 119.714 119.714 119.456 0.258 RESID 59 (D): HA 4.444 4.444 4.442 0.002 RESID 59 (D): C 180.066 180.066 178.510 1.556 RESID 59 (D): CA 57.201 57.201 57.347 -0.146 RESID 59 (D): CB 39.713 39.713 40.308 -0.595 RESID 59 (D): H 9.157 9.157 8.448 0.709 RESID 60 (A): N 124.290 124.290 121.593 2.697 RESID 60 (A): HA 4.087 4.087 4.035 0.052 RESID 60 (A): C 179.389 179.389 178.701 0.688 RESID 60 (A): CA 54.760 54.760 54.101 0.659 RESID 60 (A): CB 18.025 18.025 18.779 -0.753 RESID 60 (A): H 7.742 7.742 7.446 0.296 RESID 61 (E): N 114.493 114.493 115.705 -1.212 RESID 61 (E): HA 4.259 4.259 4.100 0.159 RESID 61 (E): C 175.970 175.970 175.829 0.141 RESID 61 (E): CA 55.049 55.049 56.237 -1.188 RESID 61 (E): CB 29.724 29.724 29.789 -0.065 RESID 61 (E): H 7.908 7.908 7.758 0.150 RESID 62 (H): N 115.130 115.130 112.397 2.733 RESID 62 (H): HA 4.264 4.264 4.223 0.041 RESID 62 (H): C 173.916 173.916 174.064 -0.148 RESID 62 (H): CA 56.531 56.531 56.960 -0.429 RESID 62 (H): CB 26.039 26.039 27.077 -1.038 RESID 62 (H): H 7.830 7.830 7.302 0.528 RESID 63 (D): N 118.507 118.507 119.523 -1.016 RESID 63 (D): HA 4.854 4.854 4.833 0.021 RESID 63 (D): C 176.143 176.143 176.335 -0.192 RESID 63 (D): CA 52.127 52.127 53.422 -1.295 RESID 63 (D): CB 40.068 40.068 40.993 -0.925 RESID 63 (D): H 8.521 8.521 8.111 0.410 RESID 64 (T): N 119.037 119.037 120.725 -1.688 RESID 64 (T): HA 3.869 3.869 3.946 -0.077 RESID 64 (T): C 176.814 176.814 175.525 1.289 RESID 64 (T): CA 65.198 65.198 66.144 -0.947 RESID 64 (T): CB 68.315 68.315 68.886 -0.571 RESID 64 (T): H 7.907 7.907 8.096 -0.189 RESID 65 (D): N 122.892 122.892 120.966 1.926 RESID 65 (D): HA 4.287 4.287 4.282 0.005 RESID 65 (D): C 178.326 178.326 178.338 -0.012 RESID 65 (D): CA 57.350 57.350 57.952 -0.602 RESID 65 (D): CB 41.121 41.121 40.078 1.043 RESID 65 (D): H 8.375 8.375 8.362 0.013 RESID 66 (G): N 109.334 109.334 106.812 2.522 RESID 66 (G): C 175.861 175.861 175.005 0.856 RESID 66 (G): CA 46.136 46.136 45.867 0.269 RESID 66 (G): H 8.234 8.234 7.941 0.293 RESID 67 (A): N 122.888 122.888 124.843 -1.955 RESID 67 (A): HA 3.892 3.892 4.060 -0.168 RESID 67 (A): C 179.384 179.384 179.559 -0.175 RESID 67 (A): CA 55.960 55.960 54.712 1.248 RESID 67 (A): CB 18.611 18.611 18.571 0.040 RESID 67 (A): H 7.949 7.949 7.477 0.472 RESID 68 (R): N 118.221 118.221 117.562 0.659 RESID 68 (R): HA 3.993 3.993 4.020 -0.027 RESID 68 (R): C 179.355 179.355 178.587 0.768 RESID 68 (R): CA 59.234 59.234 59.080 0.154 RESID 68 (R): CB 29.799 29.799 30.104 -0.305 RESID 68 (R): H 7.917 7.917 7.974 -0.057 RESID 69 (R): N 120.551 120.551 120.374 0.177 RESID 69 (R): HA 3.923 3.923 3.928 -0.005 RESID 69 (R): C 179.120 179.120 177.928 1.192 RESID 69 (R): CA 59.310 59.310 59.257 0.053 RESID 69 (R): CB 29.189 29.189 29.869 -0.680 RESID 69 (R): H 7.749 7.749 7.729 0.020 RESID 70 (A): N 121.098 121.098 120.492 0.606 RESID 70 (A): HA 4.016 4.016 4.241 -0.225 RESID 70 (A): C 178.438 178.438 179.491 -1.053 RESID 70 (A): CA 55.536 55.536 54.841 0.695 RESID 70 (A): CB 17.216 17.216 18.334 -1.119 RESID 70 (A): H 8.245 8.245 8.041 0.204 RESID 71 (A): N 119.333 119.333 120.527 -1.194 RESID 71 (A): HA 4.047 4.047 4.139 -0.092 RESID 71 (A): C 180.219 180.219 179.363 0.856 RESID 71 (A): CA 55.083 55.083 54.786 0.297 RESID 71 (A): CB 18.198 18.198 18.296 -0.098 RESID 71 (A): H 8.565 8.565 7.745 0.820 RESID 72 (K): N 121.188 121.188 119.644 1.544 RESID 72 (K): HA 4.107 4.107 4.050 0.057 RESID 72 (K): C 179.155 179.155 178.693 0.462 RESID 72 (K): CA 59.271 59.271 59.282 -0.011 RESID 72 (K): CB 31.786 31.786 32.418 -0.632 RESID 72 (K): H 8.108 8.108 7.912 0.196 RESID 73 (S): N 116.976 116.976 115.782 1.194 RESID 73 (S): HA 3.957 3.957 4.029 -0.072 RESID 73 (S): C 176.394 176.394 176.393 0.001 RESID 73 (S): CA 62.753 62.753 61.110 1.643 RESID 73 (S): CB 60.718 60.718 62.503 -1.785 RESID 73 (S): H 8.057 8.057 7.847 0.210 RESID 74 (L): N 123.741 123.741 122.345 1.396 RESID 74 (L): HA 3.831 3.831 3.936 -0.105 RESID 74 (L): C 176.704 176.704 178.402 -1.698 RESID 74 (L): CA 58.545 58.545 57.932 0.613 RESID 74 (L): CB 41.862 41.862 41.865 -0.004 RESID 74 (L): H 8.341 8.341 7.870 0.471 RESID 75 (S): N 113.508 113.508 114.217 -0.709 RESID 75 (S): HA 4.277 4.277 4.271 0.006 RESID 75 (S): C 177.668 177.668 176.819 0.849 RESID 75 (S): CA 61.926 61.926 61.948 -0.022 RESID 75 (S): CB 62.702 62.702 62.881 -0.179 RESID 75 (S): H 8.055 8.055 7.830 0.225 RESID 76 (E): N 119.999 119.999 120.672 -0.673 RESID 76 (E): HA 4.041 4.041 4.061 -0.020 RESID 76 (E): C 178.836 178.836 178.672 0.164 RESID 76 (E): CA 58.928 58.928 59.158 -0.230 RESID 76 (E): CB 29.684 29.684 29.643 0.041 RESID 76 (E): H 7.874 7.874 7.687 0.187 RESID 77 (A): N 123.551 123.551 121.311 2.240 RESID 77 (A): HA 4.242 4.242 4.156 0.086 RESID 77 (A): C 180.005 180.005 179.739 0.266 RESID 77 (A): CA 55.031 55.031 54.685 0.346 RESID 77 (A): CB 18.237 18.237 18.461 -0.224 RESID 77 (A): H 8.043 8.043 7.401 0.642 RESID 78 (Y): N 116.371 116.371 118.189 -1.818 RESID 78 (Y): HA 4.418 4.418 4.200 0.218 RESID 78 (Y): C 178.901 178.901 178.564 0.337 RESID 78 (Y): CA 60.302 60.302 61.146 -0.844 RESID 78 (Y): CB 37.416 37.416 37.676 -0.260 RESID 78 (Y): H 8.699 8.699 8.375 0.324 RESID 79 (Q): N 116.649 116.649 118.628 -1.979 RESID 79 (Q): HA 4.212 4.212 4.068 0.144 RESID 79 (Q): C 177.778 177.778 178.417 -0.639 RESID 79 (Q): CA 57.922 57.922 59.071 -1.149 RESID 79 (Q): CB 28.659 28.659 28.366 0.293 RESID 79 (Q): H 7.667 7.667 7.983 -0.316 RESID 80 (K): N 118.855 118.855 117.761 1.094 RESID 80 (K): HA 4.293 4.293 4.181 0.112 RESID 80 (K): C 178.038 178.038 178.010 0.028 RESID 80 (K): CA 57.474 57.474 58.385 -0.911 RESID 80 (K): CB 32.816 32.816 32.499 0.317 RESID 80 (K): H 7.766 7.766 7.524 0.242 RESID 81 (V): N 117.863 117.863 118.233 -0.370 RESID 81 (V): HA 4.076 4.076 3.974 0.102 RESID 81 (V): C 176.805 176.805 176.998 -0.193 RESID 81 (V): CA 63.409 63.409 64.524 -1.115 RESID 81 (V): CB 32.423 32.423 31.997 0.426 RESID 81 (V): H 7.821 7.821 7.605 0.216 RESID 82 (E): N 122.552 122.552 120.255 2.297 RESID 82 (E): HA 4.277 4.277 4.328 -0.051 RESID 82 (E): C 177.559 177.559 177.815 -0.256 RESID 82 (E): CA 57.300 57.300 56.639 0.661 RESID 82 (E): CB 29.927 29.927 31.215 -1.288 RESID 82 (E): H 8.329 8.329 7.692 0.637 RESID 83 (G): N 109.040 109.040 112.593 -3.553 RESID 83 (G): C 174.590 174.590 174.904 -0.314 RESID 83 (G): CA 45.530 45.530 46.732 -1.202 RESID 83 (G): H 8.309 8.309 8.692 -0.383 RESID 84 (S): N 115.258 115.258 113.788 1.470 RESID 84 (S): HA 4.495 4.495 4.620 -0.125 RESID 84 (S): C 175.217 175.217 174.676 0.541 RESID 84 (S): CA 58.580 58.580 58.782 -0.202 RESID 84 (S): CB 63.827 63.827 65.984 -2.157 RESID 84 (S): H 8.180 8.180 7.848 0.332 RESID 85 (G): N 110.681 110.681 112.036 -1.355 RESID 85 (G): C 174.063 174.063 173.551 0.512 RESID 85 (G): CA 45.395 45.395 46.368 -0.973 RESID 85 (G): H 8.472 8.472 8.288 0.184 RESID 86 (D): N 120.537 120.537 120.954 -0.417 RESID 86 (D): HA 4.597 4.597 4.684 -0.087 RESID 86 (D): C 176.761 176.761 174.541 2.220 RESID 86 (D): CA 54.451 54.451 53.831 0.620 RESID 86 (D): CB 41.069 41.069 42.590 -1.521 RESID 86 (D): H 8.272 8.272 8.238 0.034 RESID 87 (K): N 121.608 121.608 123.723 -2.115 RESID 87 (K): HA 4.246 4.246 4.612 -0.366 RESID 87 (K): C 177.342 177.342 175.625 1.717 RESID 87 (K): CA 56.545 56.545 55.943 0.602 RESID 87 (K): CB 32.302 32.302 32.969 -0.667 RESID 87 (K): H 8.344 8.344 8.386 -0.042 RESID 88 (G): N 108.711 108.711 112.376 -3.665 RESID 88 (G): C 174.216 174.216 173.517 0.699 RESID 88 (G): CA 45.339 45.339 45.777 -0.438 RESID 88 (G): H 8.449 8.449 8.564 -0.115 RESID 89 (K): N 120.508 120.508 122.778 -2.270 RESID 89 (K): HA 4.266 4.266 4.223 0.043 RESID 89 (K): C 176.464 176.464 175.426 1.038 RESID 89 (K): CA 56.214 56.214 55.183 1.031 RESID 89 (K): CB 32.824 32.824 32.704 0.120 RESID 89 (K): H 7.958 7.958 8.099 -0.141 RESID 90 (I): N 121.127 121.127 125.523 -4.396 RESID 90 (I): HA 4.091 4.091 3.882 0.209 RESID 90 (I): C 175.896 175.896 175.594 0.302 RESID 90 (I): CA 61.022 61.022 60.919 0.103 RESID 90 (I): CB 38.488 38.488 37.099 1.389 RESID 90 (I): H 8.005 8.005 8.358 -0.353 RESID 91 (F): N 123.843 123.843 128.611 -4.768 RESID 91 (F): HA 4.615 4.615 4.467 0.148 RESID 91 (F): C 175.327 175.327 176.143 -0.816 RESID 91 (F): CA 57.565 57.565 58.016 -0.451 RESID 91 (F): CB 39.457 39.457 39.200 0.257 RESID 91 (F): H 8.283 8.283 8.030 0.254 RESID 92 (Q): N 122.349 122.349 123.983 -1.634 RESID 92 (Q): HA 4.296 4.296 4.336 -0.040 RESID 92 (Q): C 175.338 175.338 175.519 -0.181 RESID 92 (Q): CA 55.492 55.492 55.697 -0.205 RESID 92 (Q): CB 29.708 29.708 29.624 0.084 RESID 92 (Q): H 8.212 8.212 8.474 -0.262 RESID 93 (K): N 123.137 123.137 122.168 0.969 RESID 93 (K): HA 4.250 4.250 4.172 0.078 RESID 93 (K): C 176.492 176.492 176.826 -0.334 RESID 93 (K): CA 56.272 56.272 56.491 -0.219 RESID 93 (K): CB 33.055 33.055 32.207 0.848 RESID 93 (K): H 8.364 8.364 8.447 -0.083 RESID 94 (E): N 122.671 122.671 125.249 -2.578 RESID 94 (E): HA 4.246 4.246 4.352 -0.106 RESID 94 (E): C 177.008 177.008 178.267 -1.259 RESID 94 (E): CA 56.848 56.848 56.212 0.636 RESID 94 (E): CB 30.054 30.054 30.686 -0.632 RESID 94 (E): H 8.571 8.571 8.602 -0.031 RESID 95 (G): N 110.337 110.337 114.200 -3.863 RESID 95 (G): C 174.070 174.070 174.116 -0.046 RESID 95 (G): CA 45.191 45.191 44.883 0.309 RESID 95 (G): H 8.490 8.490 8.802 -0.312 RESID 96 (E): N 120.183 120.183 121.299 -1.116 RESID 96 (E): HA 4.339 4.339 4.362 -0.023 RESID 96 (E): C 176.463 176.463 175.969 0.494 RESID 96 (E): CA 56.204 56.204 56.514 -0.310 RESID 96 (E): CB 30.433 30.433 30.785 -0.352 RESID 96 (E): H 8.142 8.142 7.825 0.317 RESID 97 (S): N 116.979 116.979 116.556 0.423 RESID 97 (S): HA 4.472 4.472 4.723 -0.251 RESID 97 (S): C 174.162 174.162 173.756 0.406 RESID 97 (S): CA 58.070 58.070 57.532 0.538 RESID 97 (S): CB 63.710 63.710 64.083 -0.373 RESID 97 (S): H 8.381 8.381 8.352 0.029 RESID 98 (I): N 122.626 122.626 121.959 0.667 RESID 98 (I): HA 4.201 4.201 4.526 -0.325 RESID 98 (I): C 175.921 175.921 175.099 0.822 RESID 98 (I): CA 60.947 60.947 61.129 -0.182 RESID 98 (I): CB 38.616 38.616 38.607 0.009 RESID 98 (I): H 8.216 8.216 8.276 -0.060 RESID 99 (L): N 126.765 126.765 122.762 4.003 RESID 99 (L): HA 4.399 4.399 4.698 -0.299 RESID 99 (L): C 176.093 176.093 176.489 -0.396 RESID 99 (L): CA 54.853 54.853 53.666 1.187 RESID 99 (L): CB 42.135 42.135 42.904 -0.769 RESID 99 (L): H 8.326 8.326 7.754 0.572 N HA C CA CB H RESID 3 (S): 0.824 0.109 -1.459 -0.283 -0.510 0.317 RESID 4 (P): ----- 0.246 0.029 -0.243 0.352 ----- RESID 5 (D): 0.744 0.052 0.473 -0.371 0.908 -0.553 RESID 6 (E): 1.514 0.092 -0.100 -0.403 0.184 -0.070 RESID 7 (N): 1.402 0.020 -0.658 -0.680 -1.393 0.662 RESID 8 (I): -0.854 -0.113 ----- 0.949 -0.081 0.353 RESID 9 (A): -0.098 0.278 1.118 -0.268 -0.328 -0.149 RESID 10 (K): -0.239 -0.006 0.872 0.313 -0.470 0.313 RESID 11 (F): 2.923 0.384 0.200 0.061 0.868 0.386 RESID 12 (E): 1.784 0.003 0.797 0.769 0.315 0.949 RESID 13 (K): 0.602 -0.011 0.320 -0.072 -0.300 -0.028 RESID 14 (A): 1.474 0.078 1.679 0.020 -0.584 -0.080 RESID 15 (Y): ----- -0.288 -1.695 0.143 -0.762 0.966 RESID 16 (K): 0.848 0.067 0.366 -1.382 -0.138 -0.067 RESID 17 (K): -0.324 -0.253 ----- -1.257 -0.720 0.135 RESID 18 (A): -0.540 0.308 0.091 -1.045 0.828 -0.108 RESID 19 (E): 1.910 0.329 1.302 0.431 0.656 0.888 RESID 20 (E): 1.510 -0.040 -0.774 0.279 0.026 0.210 RESID 21 (L): 0.231 0.100 -0.542 -0.774 -0.523 -0.177 RESID 22 (N): 2.493 -0.170 0.092 -0.112 -0.141 0.400 RESID 23 (Q): -0.085 -0.038 0.100 -0.804 -1.303 0.432 RESID 24 (G): -1.663 ----- -0.025 0.899 ----- -0.359 RESID 25 (E): -1.178 0.137 -2.182 0.692 -0.441 0.843 RESID 26 (L): ----- 0.121 1.262 -0.734 -0.444 -0.186 RESID 27 (M): 3.116 -0.257 ----- 0.623 2.529 0.737 RESID 28 (G): -1.179 ----- -0.766 1.140 ----- 0.161 RESID 29 (R): -1.734 -0.003 -0.468 0.507 0.269 0.056 RESID 30 (A): -1.380 0.059 -0.345 0.705 -0.103 0.119 RESID 31 (L): -2.404 0.080 -0.538 0.227 0.602 0.118 RESID 32 (Y): -1.344 -0.255 -1.334 -0.006 0.052 0.183 RESID 33 (N): -0.303 -0.055 0.734 0.304 -1.347 0.265 RESID 34 (I): 0.905 -0.374 0.141 1.095 0.659 -0.080 RESID 35 (G): -0.551 ----- -0.666 1.811 ----- 0.115 RESID 36 (L): -1.231 0.091 1.767 0.320 0.179 0.557 RESID 37 (E): 1.319 0.002 0.165 -0.368 0.857 0.020 RESID 38 (K): -0.308 -0.172 0.502 -0.402 -1.131 0.494 RESID 39 (N): 0.787 -0.287 1.897 0.427 -0.007 0.404 RESID 40 (K): 2.048 -0.036 -0.423 0.991 0.050 0.296 RESID 41 (M): -1.580 0.166 -1.148 -1.052 0.918 -0.398 RESID 42 (G): 1.107 ----- 0.125 0.121 ----- 0.382 RESID 43 (K): 1.679 0.241 0.157 -0.785 -0.391 -0.036 RESID 44 (V): -0.873 -0.009 -0.139 -0.392 0.091 -0.305 RESID 45 (K): 0.223 -0.054 1.018 0.957 -0.028 -0.275 RESID 46 (E): -1.420 0.022 0.080 0.443 0.588 -0.396 RESID 47 (A): -1.031 -0.325 -1.026 0.899 0.106 0.559 RESID 48 (I): -2.557 -0.167 -0.999 0.713 0.799 0.346 RESID 49 (E): -2.972 0.033 0.648 -0.125 -0.124 -0.417 RESID 50 (Y): -0.815 -0.440 -0.138 3.145 -0.828 -0.089 RESID 51 (F): 0.999 0.274 0.718 -1.223 -0.315 1.049 RESID 52 (L): -0.291 0.114 1.239 0.049 0.691 0.294 RESID 53 (R): 0.237 0.027 0.580 -0.180 1.469 -0.208 RESID 54 (A): -0.049 -0.219 -1.430 -0.197 -0.749 0.740 RESID 55 (K): -1.627 -0.509 -1.605 1.139 0.169 0.629 RESID 56 (K): -3.164 -0.053 0.811 0.163 0.078 -0.270 RESID 57 (V): 2.217 0.069 0.285 0.071 0.062 -0.101 RESID 58 (F): -0.865 0.370 1.600 -1.570 -0.135 0.942 RESID 59 (D): 0.258 0.002 1.556 -0.146 -0.595 0.709 RESID 60 (A): 2.697 0.052 0.688 0.659 -0.753 0.296 RESID 61 (E): -1.212 0.159 0.141 -1.188 -0.065 0.150 RESID 62 (H): 2.733 0.041 -0.148 -0.429 -1.038 0.528 RESID 63 (D): -1.016 0.021 -0.192 -1.295 -0.925 0.410 RESID 64 (T): -1.688 -0.077 1.289 -0.947 -0.571 -0.189 RESID 65 (D): 1.926 0.005 -0.012 -0.602 1.043 0.013 RESID 66 (G): 2.522 ----- 0.856 0.269 ----- 0.293 RESID 67 (A): -1.955 -0.168 -0.175 1.248 0.040 0.472 RESID 68 (R): 0.659 -0.027 0.768 0.154 -0.305 -0.057 RESID 69 (R): 0.177 -0.005 1.192 0.053 -0.680 0.020 RESID 70 (A): 0.606 -0.225 -1.053 0.695 -1.119 0.204 RESID 71 (A): -1.194 -0.092 0.856 0.297 -0.098 0.820 RESID 72 (K): 1.544 0.057 0.462 -0.011 -0.632 0.196 RESID 73 (S): 1.194 -0.072 0.001 1.643 -1.785 0.210 RESID 74 (L): 1.396 -0.105 -1.698 0.613 -0.004 0.471 RESID 75 (S): -0.709 0.006 0.849 -0.022 -0.179 0.225 RESID 76 (E): -0.673 -0.020 0.164 -0.230 0.041 0.187 RESID 77 (A): 2.240 0.086 0.266 0.346 -0.224 0.642 RESID 78 (Y): -1.818 0.218 0.337 -0.844 -0.260 0.324 RESID 79 (Q): -1.979 0.144 -0.639 -1.149 0.293 -0.316 RESID 80 (K): 1.094 0.112 0.028 -0.911 0.317 0.242 RESID 81 (V): -0.370 0.102 -0.193 -1.115 0.426 0.216 RESID 82 (E): 2.297 -0.051 -0.256 0.661 -1.288 0.637 RESID 83 (G): -3.553 ----- -0.314 -1.202 ----- -0.383 RESID 84 (S): 1.470 -0.125 0.541 -0.202 -2.157 0.332 RESID 85 (G): -1.355 ----- 0.512 -0.973 ----- 0.184 RESID 86 (D): -0.417 -0.087 2.220 0.620 -1.521 0.034 RESID 87 (K): -2.115 -0.366 1.717 0.602 -0.667 -0.042 RESID 88 (G): -3.665 ----- 0.699 -0.438 ----- -0.115 RESID 89 (K): -2.270 0.043 1.038 1.031 0.120 -0.141 RESID 90 (I): -4.396 0.209 0.302 0.103 1.389 -0.353 RESID 91 (F): -4.768 0.148 -0.816 -0.451 0.257 0.254 RESID 92 (Q): -1.634 -0.040 -0.181 -0.205 0.084 -0.262 RESID 93 (K): 0.969 0.078 -0.334 -0.219 0.848 -0.083 RESID 94 (E): -2.578 -0.106 -1.259 0.636 -0.632 -0.031 RESID 95 (G): -3.863 ----- -0.046 0.309 ----- -0.312 RESID 96 (E): -1.116 -0.023 0.494 -0.310 -0.352 0.317 RESID 97 (S): 0.423 -0.251 0.406 0.538 -0.373 0.029 RESID 98 (I): 0.667 -0.325 0.822 -0.182 0.009 -0.060 RESID 99 (L): 4.003 -0.299 -0.396 1.187 -0.769 0.572 DATA CS_STAT_INFO N RMS: 1.798 ppm Count: 94 Average Difference: 0.162 +/- 1.800 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 108 Average Difference: 0.028 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 95 Average Difference: -0.140 +/- 0.878 ppm DATA CS_STAT_INFO CA RMS: 0.789 ppm Count: 98 Average Difference: -0.048 +/- 0.792 ppm DATA CS_STAT_INFO CB RMS: 0.753 ppm Count: 88 Average Difference: 0.126 +/- 0.746 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 96 Average Difference: -0.183 +/- 0.365 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 175.173 -1.282 RESID 2 (G): CA 44.831 44.831 44.858 -0.026 RESID 3 (S): N 117.545 117.545 116.916 0.629 RESID 3 (S): HA 4.799 4.799 4.732 0.067 RESID 3 (S): C 173.162 173.162 173.828 -0.666 RESID 3 (S): CA 56.530 56.530 56.145 0.384 RESID 3 (S): CB 63.002 63.002 64.008 -1.006 RESID 3 (S): H 8.428 8.428 8.026 0.402 RESID 4 (P): HA 4.644 4.644 4.432 0.212 RESID 4 (P): C 178.093 178.093 178.279 -0.186 RESID 4 (P): CA 65.378 65.378 64.896 0.482 RESID 4 (P): CB 31.965 31.965 32.006 -0.041 RESID 5 (D): N 115.270 115.270 116.930 -1.660 RESID 5 (D): HA 4.353 4.353 4.323 0.030 RESID 5 (D): C 178.915 178.915 178.592 0.323 RESID 5 (D): CA 56.796 56.796 57.940 -1.144 RESID 5 (D): CB 40.690 40.690 40.808 -0.118 RESID 5 (D): H 8.233 8.233 8.766 -0.533 RESID 6 (E): N 121.390 121.390 119.130 2.260 RESID 6 (E): HA 4.027 4.027 4.001 0.026 RESID 6 (E): C 178.836 178.836 179.033 -0.197 RESID 6 (E): CA 58.594 58.594 59.126 -0.532 RESID 6 (E): CB 29.641 29.641 29.481 0.160 RESID 6 (E): H 7.770 7.770 7.765 0.005 RESID 7 (N): N 119.966 119.966 118.264 1.702 RESID 7 (N): HA 4.155 4.155 4.342 -0.187 RESID 7 (N): C 176.723 176.723 177.742 -1.019 RESID 7 (N): CA 55.007 55.007 55.655 -0.648 RESID 7 (N): CB 36.627 36.627 37.996 -1.369 RESID 7 (N): H 8.378 8.378 7.449 0.929 RESID 8 (I): N 119.915 119.915 121.415 -1.500 RESID 8 (I): HA 3.608 3.608 3.650 -0.042 RESID 8 (I): CA 66.495 66.495 65.863 0.632 RESID 8 (I): CB 37.558 37.558 37.674 -0.116 RESID 8 (I): H 8.626 8.626 8.114 0.512 RESID 9 (A): N 121.268 121.268 121.483 -0.215 RESID 9 (A): HA 4.235 4.235 4.334 -0.099 RESID 9 (A): C 180.624 180.624 179.556 1.068 RESID 9 (A): CA 54.922 54.922 54.930 -0.008 RESID 9 (A): CB 17.710 17.710 18.645 -0.935 RESID 9 (A): H 7.597 7.597 7.678 -0.081 RESID 10 (K): N 118.798 118.798 117.960 0.838 RESID 10 (K): HA 4.011 4.011 4.093 -0.082 RESID 10 (K): C 180.034 180.034 178.938 1.096 RESID 10 (K): CA 59.264 59.264 58.502 0.762 RESID 10 (K): CB 31.744 31.744 31.653 0.091 RESID 10 (K): H 7.569 7.569 7.655 -0.086 RESID 11 (F): N 121.394 121.394 120.242 1.152 RESID 11 (F): HA 4.728 4.728 4.345 0.383 RESID 11 (F): C 178.445 178.445 178.227 0.218 RESID 11 (F): CA 59.549 59.549 60.401 -0.852 RESID 11 (F): CB 39.001 39.001 38.505 0.496 RESID 11 (F): H 8.347 8.347 8.116 0.231 RESID 12 (E): N 121.864 121.864 119.550 2.314 RESID 12 (E): HA 4.127 4.127 4.154 -0.027 RESID 12 (E): C 179.600 179.600 178.781 0.819 RESID 12 (E): CA 59.803 59.803 59.312 0.491 RESID 12 (E): CB 29.488 29.488 29.261 0.228 RESID 12 (E): H 9.184 9.184 8.154 1.030 RESID 13 (K): N 120.472 120.472 120.609 -0.137 RESID 13 (K): HA 4.127 4.127 4.131 -0.004 RESID 13 (K): C 179.120 179.120 178.616 0.504 RESID 13 (K): CA 59.308 59.308 59.350 -0.042 RESID 13 (K): CB 32.147 32.147 32.537 -0.390 RESID 13 (K): H 7.800 7.800 7.756 0.044 RESID 14 (A): N 122.753 122.753 120.985 1.768 RESID 14 (A): HA 4.205 4.205 4.178 0.027 RESID 14 (A): C 180.640 180.640 179.774 0.866 RESID 14 (A): CA 54.756 54.756 54.771 -0.015 RESID 14 (A): CB 17.913 17.913 18.200 -0.287 RESID 14 (A): H 8.001 8.001 7.873 0.128 RESID 15 (Y): HA 3.850 3.850 4.160 -0.310 RESID 15 (Y): C 175.898 175.898 177.685 -1.787 RESID 15 (Y): CA 62.008 62.008 61.273 0.735 RESID 15 (Y): CB 37.756 37.756 38.606 -0.850 RESID 15 (Y): H 8.906 8.906 8.086 0.820 RESID 16 (K): N 119.082 119.082 118.271 0.811 RESID 16 (K): HA 3.985 3.985 3.915 0.070 RESID 16 (K): C 179.068 179.068 178.984 0.084 RESID 16 (K): CA 58.622 58.622 58.108 0.514 RESID 16 (K): CB 32.131 32.131 31.848 0.283 RESID 16 (K): H 8.059 8.059 7.898 0.161 RESID 17 (K): N 119.708 119.708 119.939 -0.231 RESID 17 (K): HA 4.142 4.142 4.369 -0.227 RESID 17 (K): CA 57.951 57.951 58.987 -1.036 RESID 17 (K): CB 31.802 31.802 32.473 -0.671 RESID 17 (K): H 7.900 7.900 7.973 -0.073 RESID 18 (A): N 120.860 120.860 121.451 -0.591 RESID 18 (A): HA 4.329 4.329 4.188 0.141 RESID 18 (A): C 179.572 179.572 179.096 0.476 RESID 18 (A): CA 54.110 54.110 54.853 -0.743 RESID 18 (A): CB 18.782 18.782 18.447 0.335 RESID 18 (A): H 7.854 7.854 7.612 0.242 RESID 19 (E): N 120.904 120.904 119.219 1.685 RESID 19 (E): HA 4.240 4.240 3.992 0.248 RESID 19 (E): C 180.268 180.268 179.358 0.910 RESID 19 (E): CA 59.147 59.147 58.656 0.492 RESID 19 (E): CB 29.889 29.889 29.618 0.271 RESID 19 (E): H 8.690 8.690 7.879 0.811 RESID 20 (E): N 120.868 120.868 119.664 1.204 RESID 20 (E): HA 4.024 4.024 4.133 -0.109 RESID 20 (E): C 177.975 177.975 177.808 0.167 RESID 20 (E): CA 58.935 58.935 58.692 0.243 RESID 20 (E): CB 29.549 29.549 29.104 0.445 RESID 20 (E): H 7.898 7.898 8.121 -0.223 RESID 21 (L): N 116.701 116.701 117.633 -0.932 RESID 21 (L): HA 4.351 4.351 4.414 -0.063 RESID 21 (L): C 176.199 176.199 176.791 -0.592 RESID 21 (L): CA 54.158 54.158 54.186 -0.028 RESID 21 (L): CB 41.776 41.776 41.960 -0.184 RESID 21 (L): H 7.393 7.393 7.323 0.070 RESID 22 (N): N 118.557 118.557 117.143 1.414 RESID 22 (N): HA 4.278 4.278 4.416 -0.138 RESID 22 (N): C 174.436 174.436 174.707 -0.271 RESID 22 (N): CA 54.104 54.104 54.046 0.058 RESID 22 (N): CB 37.364 37.364 38.171 -0.807 RESID 22 (N): H 7.994 7.994 7.769 0.225 RESID 23 (Q): N 118.344 118.344 118.889 -0.545 RESID 23 (Q): HA 4.557 4.557 4.544 0.013 RESID 23 (Q): C 176.685 176.685 176.332 0.353 RESID 23 (Q): CA 53.983 53.983 54.888 -0.905 RESID 23 (Q): CB 27.770 27.770 28.321 -0.551 RESID 23 (Q): H 8.378 8.378 7.708 0.670 RESID 24 (G): N 113.071 113.071 113.000 0.071 RESID 24 (G): C 175.286 175.286 175.145 0.141 RESID 24 (G): CA 47.823 47.823 47.048 0.775 RESID 24 (G): H 8.468 8.468 8.466 0.002 RESID 25 (E): N 120.717 120.717 122.281 -1.564 RESID 25 (E): HA 4.124 4.124 4.018 0.106 RESID 25 (E): C 176.495 176.495 178.650 -2.155 RESID 25 (E): CA 59.621 59.621 59.030 0.591 RESID 25 (E): CB 28.636 28.636 28.892 -0.256 RESID 25 (E): H 9.067 9.067 7.992 1.075 RESID 26 (L): HA 4.222 4.222 4.091 0.131 RESID 26 (L): C 180.590 180.590 179.338 1.252 RESID 26 (L): CA 56.882 56.882 57.324 -0.442 RESID 26 (L): CB 41.231 41.231 41.863 -0.632 RESID 26 (L): H 7.165 7.165 7.399 -0.234 RESID 27 (M): N 121.053 121.053 118.067 2.986 RESID 27 (M): HA 3.932 3.932 4.228 -0.296 RESID 27 (M): CA 59.980 59.980 59.787 0.193 RESID 27 (M): CB 34.537 34.537 32.408 2.129 RESID 27 (M): H 8.203 8.203 7.522 0.681 RESID 28 (G): N 106.038 106.038 106.715 -0.677 RESID 28 (G): C 174.900 174.900 175.586 -0.686 RESID 28 (G): CA 47.672 47.672 46.541 1.131 RESID 28 (G): H 8.527 8.527 8.484 0.043 RESID 29 (R): N 120.201 120.201 121.861 -1.660 RESID 29 (R): HA 4.195 4.195 4.266 -0.071 RESID 29 (R): C 178.065 178.065 178.521 -0.456 RESID 29 (R): CA 59.974 59.974 59.169 0.805 RESID 29 (R): CB 30.416 30.416 30.186 0.230 RESID 29 (R): H 8.224 8.224 7.611 0.613 RESID 30 (A): N 121.394 121.394 123.361 -1.967 RESID 30 (A): HA 4.197 4.197 4.024 0.173 RESID 30 (A): C 179.433 179.433 179.524 -0.091 RESID 30 (A): CA 55.838 55.838 55.066 0.772 RESID 30 (A): CB 18.269 18.269 18.332 -0.063 RESID 30 (A): H 7.876 7.876 7.970 -0.094 RESID 31 (L): N 116.122 116.122 118.273 -2.151 RESID 31 (L): HA 4.003 4.003 3.881 0.122 RESID 31 (L): C 178.416 178.416 178.933 -0.517 RESID 31 (L): CA 57.921 57.921 57.470 0.451 RESID 31 (L): CB 42.463 42.463 41.709 0.754 RESID 31 (L): H 8.084 8.084 7.917 0.167 RESID 32 (Y): N 119.225 119.225 120.672 -1.447 RESID 32 (Y): HA 4.063 4.063 4.295 -0.232 RESID 32 (Y): C 176.310 176.310 177.708 -1.398 RESID 32 (Y): CA 61.992 61.992 62.050 -0.057 RESID 32 (Y): CB 38.659 38.659 38.554 0.105 RESID 32 (Y): H 8.562 8.562 8.271 0.291 RESID 33 (N): N 116.880 116.880 117.500 -0.620 RESID 33 (N): HA 4.068 4.068 4.235 -0.167 RESID 33 (N): C 178.353 178.353 177.531 0.822 RESID 33 (N): CA 55.858 55.858 56.732 -0.874 RESID 33 (N): CB 35.968 35.968 38.175 -2.208 RESID 33 (N): H 8.213 8.213 7.790 0.423 RESID 34 (I): N 121.401 121.401 120.294 1.107 RESID 34 (I): HA 3.300 3.300 3.527 -0.227 RESID 34 (I): C 177.867 177.867 177.652 0.215 RESID 34 (I): CA 66.528 66.528 65.417 1.111 RESID 34 (I): CB 37.839 37.839 37.160 0.679 RESID 34 (I): H 8.087 8.087 8.005 0.082 RESID 35 (G): N 107.275 107.275 107.599 -0.324 RESID 35 (G): C 175.048 175.048 175.749 -0.701 RESID 35 (G): CA 48.547 48.547 46.751 1.796 RESID 35 (G): H 7.922 7.922 7.895 0.027 RESID 36 (L): N 120.414 120.414 122.293 -1.879 RESID 36 (L): HA 4.048 4.048 3.991 0.057 RESID 36 (L): C 180.804 180.804 179.111 1.693 RESID 36 (L): CA 58.063 58.063 57.625 0.438 RESID 36 (L): CB 41.701 41.701 41.521 0.180 RESID 36 (L): H 8.177 8.177 7.723 0.454 RESID 37 (E): N 120.083 120.083 118.989 1.094 RESID 37 (E): HA 4.075 4.075 4.009 0.066 RESID 37 (E): C 179.517 179.517 179.320 0.197 RESID 37 (E): CA 58.603 58.603 59.096 -0.493 RESID 37 (E): CB 29.799 29.799 28.788 1.011 RESID 37 (E): H 7.750 7.750 8.043 -0.293 RESID 38 (K): N 118.263 118.263 119.079 -0.816 RESID 38 (K): HA 3.862 3.862 3.975 -0.114 RESID 38 (K): C 179.253 179.253 178.725 0.528 RESID 38 (K): CA 57.937 57.937 58.982 -1.045 RESID 38 (K): CB 30.769 30.769 31.978 -1.209 RESID 38 (K): H 8.550 8.550 7.896 0.654 RESID 39 (N): N 118.329 118.329 117.177 1.152 RESID 39 (N): HA 4.193 4.193 4.459 -0.266 RESID 39 (N): C 179.428 179.428 177.407 2.021 RESID 39 (N): CA 56.177 56.177 55.793 0.384 RESID 39 (N): CB 38.478 38.478 38.708 -0.230 RESID 39 (N): H 8.294 8.294 7.933 0.361 RESID 40 (K): N 121.176 121.176 117.546 3.630 RESID 40 (K): HA 4.047 4.047 4.157 -0.110 RESID 40 (K): C 178.229 178.229 177.862 0.367 RESID 40 (K): CA 59.471 59.471 58.164 1.306 RESID 40 (K): CB 32.427 32.427 32.049 0.378 RESID 40 (K): H 7.912 7.912 7.774 0.138 RESID 41 (M): N 114.548 114.548 116.977 -2.429 RESID 41 (M): HA 4.512 4.512 4.431 0.081 RESID 41 (M): C 175.915 175.915 176.836 -0.921 RESID 41 (M): CA 55.529 55.529 56.339 -0.810 RESID 41 (M): CB 34.022 34.022 33.393 0.629 RESID 41 (M): H 7.389 7.389 7.632 -0.243 RESID 42 (G): N 107.409 107.409 106.994 0.415 RESID 42 (G): C 175.041 175.041 174.706 0.335 RESID 42 (G): CA 45.335 45.335 45.132 0.203 RESID 42 (G): H 7.929 7.929 7.619 0.310 RESID 43 (K): N 124.326 124.326 122.473 1.853 RESID 43 (K): HA 4.684 4.684 4.401 0.283 RESID 43 (K): C 176.514 176.514 176.106 0.408 RESID 43 (K): CA 53.791 53.791 54.982 -1.191 RESID 43 (K): CB 30.065 30.065 31.189 -1.123 RESID 43 (K): H 8.040 8.040 8.015 0.025 RESID 44 (V): N 121.020 121.020 121.081 -0.061 RESID 44 (V): HA 3.580 3.580 3.670 -0.090 RESID 44 (V): C 177.096 177.096 177.496 -0.400 RESID 44 (V): CA 66.166 66.166 66.098 0.068 RESID 44 (V): CB 31.869 31.869 31.877 -0.007 RESID 44 (V): H 7.439 7.439 7.681 -0.242 RESID 45 (K): N 119.164 119.164 119.629 -0.465 RESID 45 (K): HA 3.950 3.950 4.013 -0.063 RESID 45 (K): C 179.726 179.726 178.805 0.921 RESID 45 (K): CA 60.153 60.153 59.634 0.519 RESID 45 (K): CB 31.446 31.446 31.395 0.051 RESID 45 (K): H 8.427 8.427 8.593 -0.166 RESID 46 (E): N 118.446 118.446 119.381 -0.935 RESID 46 (E): HA 4.092 4.092 4.031 0.061 RESID 46 (E): C 178.490 178.490 178.331 0.159 RESID 46 (E): CA 59.327 59.327 59.128 0.199 RESID 46 (E): CB 29.764 29.764 29.303 0.461 RESID 46 (E): H 7.867 7.867 8.489 -0.622 RESID 47 (A): N 122.279 122.279 123.173 -0.894 RESID 47 (A): HA 3.513 3.513 3.690 -0.177 RESID 47 (A): C 178.065 178.065 178.857 -0.792 RESID 47 (A): CA 55.905 55.905 55.017 0.888 RESID 47 (A): CB 18.256 18.256 18.163 0.093 RESID 47 (A): H 8.315 8.315 7.661 0.654 RESID 48 (I): N 115.863 115.863 117.937 -2.074 RESID 48 (I): HA 3.401 3.401 3.487 -0.086 RESID 48 (I): C 176.808 176.808 177.956 -1.148 RESID 48 (I): CA 66.282 66.282 65.433 0.849 RESID 48 (I): CB 38.375 38.375 37.552 0.823 RESID 48 (I): H 8.077 8.077 7.592 0.485 RESID 49 (E): N 116.853 116.853 118.821 -1.968 RESID 49 (E): HA 3.920 3.920 3.838 0.082 RESID 49 (E): C 179.914 179.914 179.129 0.785 RESID 49 (E): CA 59.535 59.535 59.326 0.209 RESID 49 (E): CB 28.995 28.995 28.964 0.031 RESID 49 (E): H 7.175 7.175 7.591 -0.416 RESID 50 (Y): N 117.578 117.578 118.818 -1.240 RESID 50 (Y): HA 3.774 3.774 4.155 -0.381 RESID 50 (Y): C 178.462 178.462 178.460 0.002 RESID 50 (Y): CA 64.368 64.368 61.404 2.964 RESID 50 (Y): CB 37.345 37.345 38.090 -0.745 RESID 50 (Y): H 7.676 7.676 7.665 0.011 RESID 51 (F): N 119.480 119.480 118.165 1.315 RESID 51 (F): HA 4.711 4.711 4.457 0.254 RESID 51 (F): C 178.720 178.720 177.946 0.774 RESID 51 (F): CA 58.958 58.958 59.613 -0.655 RESID 51 (F): CB 37.771 37.771 37.907 -0.136 RESID 51 (F): H 9.013 9.013 7.892 1.121 RESID 52 (L): N 120.365 120.365 120.861 -0.496 RESID 52 (L): HA 4.093 4.093 3.936 0.157 RESID 52 (L): C 180.229 180.229 178.960 1.269 RESID 52 (L): CA 58.252 58.252 58.309 -0.058 RESID 52 (L): CB 42.160 42.160 41.363 0.797 RESID 52 (L): H 8.906 8.906 8.380 0.526 RESID 53 (R): N 119.294 119.294 118.946 0.348 RESID 53 (R): HA 3.929 3.929 3.941 -0.012 RESID 53 (R): C 179.087 179.087 178.412 0.675 RESID 53 (R): CA 59.580 59.580 59.621 -0.041 RESID 53 (R): CB 31.418 31.418 29.778 1.640 RESID 53 (R): H 7.846 7.846 8.138 -0.292 RESID 54 (A): N 121.351 121.351 121.628 -0.277 RESID 54 (A): HA 3.693 3.693 3.865 -0.172 RESID 54 (A): C 177.631 177.631 179.071 -1.440 RESID 54 (A): CA 55.115 55.115 55.303 -0.188 RESID 54 (A): CB 17.612 17.612 18.333 -0.721 RESID 54 (A): H 8.892 8.892 8.138 0.754 RESID 55 (K): N 117.135 117.135 119.039 -1.904 RESID 55 (K): HA 3.835 3.835 4.238 -0.403 RESID 55 (K): C 176.970 176.970 178.495 -1.525 RESID 55 (K): CA 60.725 60.725 60.007 0.718 RESID 55 (K): CB 32.602 32.602 32.352 0.250 RESID 55 (K): H 8.626 8.626 8.133 0.493 RESID 56 (K): N 116.695 116.695 119.443 -2.748 RESID 56 (K): HA 4.171 4.171 4.061 0.110 RESID 56 (K): C 180.037 180.037 179.165 0.872 RESID 56 (K): CA 59.606 59.606 59.480 0.126 RESID 56 (K): CB 32.349 32.349 32.343 0.007 RESID 56 (K): H 7.652 7.652 7.724 -0.072 RESID 57 (V): N 120.809 120.809 118.969 1.840 RESID 57 (V): HA 3.753 3.753 3.750 0.003 RESID 57 (V): C 178.174 178.174 178.206 -0.032 RESID 57 (V): CA 66.226 66.226 65.873 0.353 RESID 57 (V): CB 31.424 31.424 30.989 0.435 RESID 57 (V): H 7.583 7.583 7.991 -0.408 RESID 58 (F): N 118.864 118.864 120.088 -1.224 RESID 58 (F): HA 4.521 4.521 4.129 0.392 RESID 58 (F): C 179.187 179.187 177.920 1.267 RESID 58 (F): CA 59.849 59.849 61.887 -2.038 RESID 58 (F): CB 37.753 37.753 37.965 -0.212 RESID 58 (F): H 8.871 8.871 8.213 0.658 RESID 59 (D): N 119.714 119.714 118.651 1.063 RESID 59 (D): HA 4.444 4.444 4.306 0.138 RESID 59 (D): C 180.066 180.066 178.261 1.805 RESID 59 (D): CA 57.201 57.201 57.388 -0.187 RESID 59 (D): CB 39.713 39.713 40.719 -1.006 RESID 59 (D): H 9.157 9.157 8.502 0.655 RESID 60 (A): N 124.290 124.290 121.810 2.480 RESID 60 (A): HA 4.087 4.087 4.045 0.042 RESID 60 (A): C 179.389 179.389 178.767 0.622 RESID 60 (A): CA 54.760 54.760 54.410 0.350 RESID 60 (A): CB 18.025 18.025 18.623 -0.598 RESID 60 (A): H 7.742 7.742 7.449 0.293 RESID 61 (E): N 114.493 114.493 115.724 -1.231 RESID 61 (E): HA 4.259 4.259 4.302 -0.043 RESID 61 (E): C 175.970 175.970 176.914 -0.944 RESID 61 (E): CA 55.049 55.049 56.621 -1.572 RESID 61 (E): CB 29.724 29.724 29.971 -0.247 RESID 61 (E): H 7.908 7.908 7.874 0.034 RESID 62 (H): N 115.130 115.130 113.020 2.110 RESID 62 (H): HA 4.264 4.264 4.376 -0.112 RESID 62 (H): C 173.916 173.916 174.147 -0.231 RESID 62 (H): CA 56.531 56.531 57.018 -0.487 RESID 62 (H): CB 26.039 26.039 27.375 -1.336 RESID 62 (H): H 7.830 7.830 7.507 0.323 RESID 63 (D): N 118.507 118.507 120.115 -1.608 RESID 63 (D): HA 4.854 4.854 4.807 0.047 RESID 63 (D): C 176.143 176.143 176.475 -0.332 RESID 63 (D): CA 52.127 52.127 53.093 -0.966 RESID 63 (D): CB 40.068 40.068 41.049 -0.981 RESID 63 (D): H 8.521 8.521 8.132 0.389 RESID 64 (T): N 119.037 119.037 122.084 -3.047 RESID 64 (T): HA 3.869 3.869 4.070 -0.201 RESID 64 (T): C 176.814 176.814 175.660 1.154 RESID 64 (T): CA 65.198 65.198 65.103 0.095 RESID 64 (T): CB 68.315 68.315 69.085 -0.770 RESID 64 (T): H 7.907 7.907 8.323 -0.416 RESID 65 (D): N 122.892 122.892 120.344 2.548 RESID 65 (D): HA 4.287 4.287 4.405 -0.118 RESID 65 (D): C 178.326 178.326 178.300 0.026 RESID 65 (D): CA 57.350 57.350 57.427 -0.077 RESID 65 (D): CB 41.121 41.121 40.482 0.639 RESID 65 (D): H 8.375 8.375 8.028 0.347 RESID 66 (G): N 109.334 109.334 106.239 3.095 RESID 66 (G): C 175.861 175.861 175.136 0.725 RESID 66 (G): CA 46.136 46.136 45.978 0.158 RESID 66 (G): H 8.234 8.234 7.624 0.610 RESID 67 (A): N 122.888 122.888 124.339 -1.451 RESID 67 (A): HA 3.892 3.892 4.111 -0.219 RESID 67 (A): C 179.384 179.384 179.646 -0.262 RESID 67 (A): CA 55.960 55.960 54.586 1.374 RESID 67 (A): CB 18.611 18.611 18.567 0.044 RESID 67 (A): H 7.949 7.949 7.303 0.646 RESID 68 (R): N 118.221 118.221 117.881 0.340 RESID 68 (R): HA 3.993 3.993 4.050 -0.057 RESID 68 (R): C 179.355 179.355 178.641 0.714 RESID 68 (R): CA 59.234 59.234 59.098 0.136 RESID 68 (R): CB 29.799 29.799 30.131 -0.332 RESID 68 (R): H 7.917 7.917 8.150 -0.233 RESID 69 (R): N 120.551 120.551 120.318 0.233 RESID 69 (R): HA 3.923 3.923 3.982 -0.059 RESID 69 (R): C 179.120 179.120 177.910 1.210 RESID 69 (R): CA 59.310 59.310 59.164 0.146 RESID 69 (R): CB 29.189 29.189 29.842 -0.653 RESID 69 (R): H 7.749 7.749 7.885 -0.136 RESID 70 (A): N 121.098 121.098 121.039 0.059 RESID 70 (A): HA 4.016 4.016 4.425 -0.409 RESID 70 (A): C 178.438 178.438 179.385 -0.947 RESID 70 (A): CA 55.536 55.536 54.858 0.678 RESID 70 (A): CB 17.216 17.216 18.393 -1.177 RESID 70 (A): H 8.245 8.245 7.987 0.258 RESID 71 (A): N 119.333 119.333 120.670 -1.337 RESID 71 (A): HA 4.047 4.047 4.170 -0.123 RESID 71 (A): C 180.219 180.219 179.008 1.211 RESID 71 (A): CA 55.083 55.083 54.837 0.246 RESID 71 (A): CB 18.198 18.198 18.325 -0.127 RESID 71 (A): H 8.565 8.565 7.966 0.599 RESID 72 (K): N 121.188 121.188 119.405 1.783 RESID 72 (K): HA 4.107 4.107 4.014 0.093 RESID 72 (K): C 179.155 179.155 178.457 0.698 RESID 72 (K): CA 59.271 59.271 59.700 -0.429 RESID 72 (K): CB 31.786 31.786 32.360 -0.574 RESID 72 (K): H 8.108 8.108 8.069 0.039 RESID 73 (S): N 116.976 116.976 115.006 1.970 RESID 73 (S): HA 3.957 3.957 4.055 -0.098 RESID 73 (S): C 176.394 176.394 176.413 -0.019 RESID 73 (S): CA 62.753 62.753 60.659 2.094 RESID 73 (S): CB 60.718 60.718 62.150 -1.432 RESID 73 (S): H 8.057 8.057 7.781 0.276 RESID 74 (L): N 123.741 123.741 122.191 1.550 RESID 74 (L): HA 3.831 3.831 3.862 -0.031 RESID 74 (L): C 176.704 176.704 178.420 -1.716 RESID 74 (L): CA 58.545 58.545 58.216 0.329 RESID 74 (L): CB 41.862 41.862 41.824 0.038 RESID 74 (L): H 8.341 8.341 7.991 0.350 RESID 75 (S): N 113.508 113.508 114.112 -0.604 RESID 75 (S): HA 4.277 4.277 4.328 -0.051 RESID 75 (S): C 177.668 177.668 176.492 1.176 RESID 75 (S): CA 61.926 61.926 62.167 -0.241 RESID 75 (S): CB 62.702 62.702 62.582 0.120 RESID 75 (S): H 8.055 8.055 8.028 0.027 RESID 76 (E): N 119.999 119.999 121.261 -1.262 RESID 76 (E): HA 4.041 4.041 4.046 -0.005 RESID 76 (E): C 178.836 178.836 178.644 0.192 RESID 76 (E): CA 58.928 58.928 59.169 -0.241 RESID 76 (E): CB 29.684 29.684 29.589 0.095 RESID 76 (E): H 7.874 7.874 7.988 -0.114 RESID 77 (A): N 123.551 123.551 121.472 2.079 RESID 77 (A): HA 4.242 4.242 4.111 0.131 RESID 77 (A): C 180.005 180.005 179.901 0.104 RESID 77 (A): CA 55.031 55.031 54.819 0.212 RESID 77 (A): CB 18.237 18.237 18.387 -0.151 RESID 77 (A): H 8.043 8.043 7.549 0.494 RESID 78 (Y): N 116.371 116.371 118.138 -1.767 RESID 78 (Y): HA 4.418 4.418 4.186 0.232 RESID 78 (Y): C 178.901 178.901 178.428 0.473 RESID 78 (Y): CA 60.302 60.302 60.587 -0.285 RESID 78 (Y): CB 37.416 37.416 37.527 -0.111 RESID 78 (Y): H 8.699 8.699 8.228 0.471 RESID 79 (Q): N 116.649 116.649 119.110 -2.461 RESID 79 (Q): HA 4.212 4.212 4.000 0.212 RESID 79 (Q): C 177.778 177.778 178.411 -0.633 RESID 79 (Q): CA 57.922 57.922 59.411 -1.489 RESID 79 (Q): CB 28.659 28.659 28.409 0.250 RESID 79 (Q): H 7.667 7.667 7.995 -0.328 RESID 80 (K): N 118.855 118.855 117.701 1.154 RESID 80 (K): HA 4.293 4.293 4.093 0.200 RESID 80 (K): C 178.038 178.038 178.475 -0.437 RESID 80 (K): CA 57.474 57.474 58.802 -1.328 RESID 80 (K): CB 32.816 32.816 32.372 0.444 RESID 80 (K): H 7.766 7.766 7.573 0.193 RESID 81 (V): N 117.863 117.863 118.625 -0.762 RESID 81 (V): HA 4.076 4.076 3.849 0.227 RESID 81 (V): C 176.805 176.805 178.269 -1.464 RESID 81 (V): CA 63.409 63.409 65.284 -1.875 RESID 81 (V): CB 32.423 32.423 31.603 0.820 RESID 81 (V): H 7.821 7.821 7.627 0.194 RESID 82 (E): N 122.552 122.552 119.196 3.356 RESID 82 (E): HA 4.277 4.277 4.198 0.079 RESID 82 (E): C 177.559 177.559 176.778 0.781 RESID 82 (E): CA 57.300 57.300 57.870 -0.570 RESID 82 (E): CB 29.927 29.927 30.584 -0.657 RESID 82 (E): H 8.329 8.329 8.196 0.133 RESID 83 (G): N 109.040 109.040 107.123 1.917 RESID 83 (G): C 174.590 174.590 173.277 1.313 RESID 83 (G): CA 45.530 45.530 44.660 0.870 RESID 83 (G): H 8.309 8.309 7.538 0.771 RESID 84 (S): N 115.258 115.258 115.870 -0.612 RESID 84 (S): HA 4.495 4.495 4.630 -0.135 RESID 84 (S): C 175.217 175.217 175.750 -0.533 RESID 84 (S): CA 58.580 58.580 56.798 1.782 RESID 84 (S): CB 63.827 63.827 63.912 -0.085 RESID 84 (S): H 8.180 8.180 8.362 -0.182 RESID 85 (G): N 110.681 110.681 111.842 -1.161 RESID 85 (G): C 174.063 174.063 173.900 0.163 RESID 85 (G): CA 45.395 45.395 45.572 -0.176 RESID 85 (G): H 8.472 8.472 8.799 -0.327 RESID 86 (D): N 120.537 120.537 118.959 1.578 RESID 86 (D): HA 4.597 4.597 4.604 -0.007 RESID 86 (D): C 176.761 176.761 175.181 1.580 RESID 86 (D): CA 54.451 54.451 53.491 0.960 RESID 86 (D): CB 41.069 41.069 42.586 -1.517 RESID 86 (D): H 8.272 8.272 7.919 0.353 RESID 87 (K): N 121.608 121.608 124.647 -3.039 RESID 87 (K): HA 4.246 4.246 4.452 -0.206 RESID 87 (K): C 177.342 177.342 176.366 0.976 RESID 87 (K): CA 56.545 56.545 56.115 0.430 RESID 87 (K): CB 32.302 32.302 32.003 0.299 RESID 87 (K): H 8.344 8.344 8.473 -0.129 RESID 88 (G): N 108.711 108.711 112.445 -3.734 RESID 88 (G): C 174.216 174.216 173.303 0.913 RESID 88 (G): CA 45.339 45.339 44.492 0.847 RESID 88 (G): H 8.449 8.449 8.294 0.155 RESID 89 (K): N 120.508 120.508 120.454 0.054 RESID 89 (K): HA 4.266 4.266 4.465 -0.199 RESID 89 (K): C 176.464 176.464 176.008 0.456 RESID 89 (K): CA 56.214 56.214 55.950 0.264 RESID 89 (K): CB 32.824 32.824 33.078 -0.254 RESID 89 (K): H 7.958 7.958 8.246 -0.288 RESID 90 (I): N 121.127 121.127 119.843 1.284 RESID 90 (I): HA 4.091 4.091 4.262 -0.171 RESID 90 (I): C 175.896 175.896 175.609 0.287 RESID 90 (I): CA 61.022 61.022 60.582 0.440 RESID 90 (I): CB 38.488 38.488 39.075 -0.587 RESID 90 (I): H 8.005 8.005 8.146 -0.141 RESID 91 (F): N 123.843 123.843 122.709 1.134 RESID 91 (F): HA 4.615 4.615 4.576 0.039 RESID 91 (F): C 175.327 175.327 176.420 -1.093 RESID 91 (F): CA 57.565 57.565 57.784 -0.219 RESID 91 (F): CB 39.457 39.457 39.643 -0.186 RESID 91 (F): H 8.283 8.283 8.350 -0.067 RESID 92 (Q): N 122.349 122.349 122.666 -0.317 RESID 92 (Q): HA 4.296 4.296 4.254 0.042 RESID 92 (Q): C 175.338 175.338 176.067 -0.729 RESID 92 (Q): CA 55.492 55.492 56.260 -0.768 RESID 92 (Q): CB 29.708 29.708 28.849 0.859 RESID 92 (Q): H 8.212 8.212 8.556 -0.344 RESID 93 (K): N 123.137 123.137 127.026 -3.889 RESID 93 (K): HA 4.250 4.250 4.152 0.098 RESID 93 (K): C 176.492 176.492 176.726 -0.234 RESID 93 (K): CA 56.272 56.272 56.707 -0.435 RESID 93 (K): CB 33.055 33.055 32.770 0.284 RESID 93 (K): H 8.364 8.364 8.500 -0.136 RESID 94 (E): N 122.671 122.671 128.444 -5.773 RESID 94 (E): HA 4.246 4.246 4.518 -0.272 RESID 94 (E): C 177.008 177.008 176.498 0.510 RESID 94 (E): CA 56.848 56.848 56.140 0.708 RESID 94 (E): CB 30.054 30.054 30.268 -0.214 RESID 94 (E): H 8.571 8.571 8.347 0.224 RESID 95 (G): N 110.337 110.337 115.208 -4.871 RESID 95 (G): C 174.070 174.070 174.931 -0.861 RESID 95 (G): CA 45.191 45.191 46.265 -1.074 RESID 95 (G): H 8.490 8.490 8.797 -0.307 RESID 96 (E): N 120.183 120.183 121.739 -1.556 RESID 96 (E): HA 4.339 4.339 4.729 -0.390 RESID 96 (E): C 176.463 176.463 175.769 0.694 RESID 96 (E): CA 56.204 56.204 54.755 1.449 RESID 96 (E): CB 30.433 30.433 30.513 -0.080 RESID 96 (E): H 8.142 8.142 8.075 0.067 RESID 97 (S): N 116.979 116.979 113.571 3.408 RESID 97 (S): HA 4.472 4.472 4.644 -0.172 RESID 97 (S): C 174.162 174.162 173.974 0.188 RESID 97 (S): CA 58.070 58.070 57.157 0.913 RESID 97 (S): CB 63.710 63.710 63.111 0.599 RESID 97 (S): H 8.381 8.381 8.717 -0.336 RESID 98 (I): N 122.626 122.626 123.936 -1.310 RESID 98 (I): HA 4.201 4.201 4.128 0.074 RESID 98 (I): C 175.921 175.921 174.525 1.396 RESID 98 (I): CA 60.947 60.947 62.326 -1.379 RESID 98 (I): CB 38.616 38.616 37.767 0.849 RESID 98 (I): H 8.216 8.216 7.860 0.356 RESID 99 (L): N 126.765 126.765 125.414 1.351 RESID 99 (L): HA 4.399 4.399 4.665 -0.266 RESID 99 (L): C 176.093 176.093 176.020 0.073 RESID 99 (L): CA 54.853 54.853 54.100 0.753 RESID 99 (L): CB 42.135 42.135 42.775 -0.640 RESID 99 (L): H 8.326 8.326 8.189 0.137 N HA C CA CB H RESID 3 (S): 0.629 0.067 -0.666 0.384 -1.006 0.402 RESID 4 (P): ----- 0.212 -0.186 0.482 -0.041 ----- RESID 5 (D): -1.660 0.030 0.323 -1.144 -0.118 -0.533 RESID 6 (E): 2.260 0.026 -0.197 -0.532 0.160 0.005 RESID 7 (N): 1.702 -0.187 -1.019 -0.648 -1.369 0.929 RESID 8 (I): -1.500 -0.042 ----- 0.632 -0.116 0.512 RESID 9 (A): -0.215 -0.099 1.068 -0.008 -0.935 -0.081 RESID 10 (K): 0.838 -0.082 1.096 0.762 0.091 -0.086 RESID 11 (F): 1.152 0.383 0.218 -0.852 0.496 0.231 RESID 12 (E): 2.314 -0.027 0.819 0.491 0.228 1.030 RESID 13 (K): -0.137 -0.004 0.504 -0.042 -0.390 0.044 RESID 14 (A): 1.768 0.027 0.866 -0.015 -0.287 0.128 RESID 15 (Y): ----- -0.310 -1.787 0.735 -0.850 0.820 RESID 16 (K): 0.811 0.070 0.084 0.514 0.283 0.161 RESID 17 (K): -0.231 -0.227 ----- -1.036 -0.671 -0.073 RESID 18 (A): -0.591 0.141 0.476 -0.743 0.335 0.242 RESID 19 (E): 1.685 0.248 0.910 0.492 0.271 0.811 RESID 20 (E): 1.204 -0.109 0.167 0.243 0.445 -0.223 RESID 21 (L): -0.932 -0.063 -0.592 -0.028 -0.184 0.070 RESID 22 (N): 1.414 -0.138 -0.271 0.058 -0.807 0.225 RESID 23 (Q): -0.545 0.013 0.353 -0.905 -0.551 0.670 RESID 24 (G): 0.071 ----- 0.141 0.775 ----- 0.002 RESID 25 (E): -1.564 0.106 -2.155 0.591 -0.256 1.075 RESID 26 (L): ----- 0.131 1.252 -0.442 -0.632 -0.234 RESID 27 (M): 2.986 -0.296 ----- 0.193 2.129 0.681 RESID 28 (G): -0.677 ----- -0.686 1.131 ----- 0.043 RESID 29 (R): -1.660 -0.071 -0.456 0.805 0.230 0.613 RESID 30 (A): -1.967 0.173 -0.091 0.772 -0.063 -0.094 RESID 31 (L): -2.151 0.122 -0.517 0.451 0.754 0.167 RESID 32 (Y): -1.447 -0.232 -1.398 -0.057 0.105 0.291 RESID 33 (N): -0.620 -0.167 0.822 -0.874 -2.208 0.423 RESID 34 (I): 1.107 -0.227 0.215 1.111 0.679 0.082 RESID 35 (G): -0.324 ----- -0.701 1.796 ----- 0.027 RESID 36 (L): -1.879 0.057 1.693 0.438 0.180 0.454 RESID 37 (E): 1.094 0.066 0.197 -0.493 1.011 -0.293 RESID 38 (K): -0.816 -0.114 0.528 -1.045 -1.209 0.654 RESID 39 (N): 1.152 -0.266 2.021 0.384 -0.230 0.361 RESID 40 (K): 3.630 -0.110 0.367 1.306 0.378 0.138 RESID 41 (M): -2.429 0.081 -0.921 -0.810 0.629 -0.243 RESID 42 (G): 0.415 ----- 0.335 0.203 ----- 0.310 RESID 43 (K): 1.853 0.283 0.408 -1.191 -1.123 0.025 RESID 44 (V): -0.061 -0.090 -0.400 0.068 -0.007 -0.242 RESID 45 (K): -0.465 -0.063 0.921 0.519 0.051 -0.166 RESID 46 (E): -0.935 0.061 0.159 0.199 0.461 -0.622 RESID 47 (A): -0.894 -0.177 -0.792 0.888 0.093 0.654 RESID 48 (I): -2.074 -0.086 -1.148 0.849 0.823 0.485 RESID 49 (E): -1.968 0.082 0.785 0.209 0.031 -0.416 RESID 50 (Y): -1.240 -0.381 0.002 2.964 -0.745 0.011 RESID 51 (F): 1.315 0.254 0.774 -0.655 -0.136 1.121 RESID 52 (L): -0.496 0.157 1.269 -0.058 0.797 0.526 RESID 53 (R): 0.348 -0.012 0.675 -0.041 1.640 -0.292 RESID 54 (A): -0.277 -0.172 -1.440 -0.188 -0.721 0.754 RESID 55 (K): -1.904 -0.403 -1.525 0.718 0.250 0.493 RESID 56 (K): -2.748 0.110 0.872 0.126 0.007 -0.072 RESID 57 (V): 1.840 0.003 -0.032 0.353 0.435 -0.408 RESID 58 (F): -1.224 0.392 1.267 -2.038 -0.212 0.658 RESID 59 (D): 1.063 0.138 1.805 -0.187 -1.006 0.655 RESID 60 (A): 2.480 0.042 0.622 0.350 -0.598 0.293 RESID 61 (E): -1.231 -0.043 -0.944 -1.572 -0.247 0.034 RESID 62 (H): 2.110 -0.112 -0.231 -0.487 -1.336 0.323 RESID 63 (D): -1.608 0.047 -0.332 -0.966 -0.981 0.389 RESID 64 (T): -3.047 -0.201 1.154 0.095 -0.770 -0.416 RESID 65 (D): 2.548 -0.118 0.026 -0.077 0.639 0.347 RESID 66 (G): 3.095 ----- 0.725 0.158 ----- 0.610 RESID 67 (A): -1.451 -0.219 -0.262 1.374 0.044 0.646 RESID 68 (R): 0.340 -0.057 0.714 0.136 -0.332 -0.233 RESID 69 (R): 0.233 -0.059 1.210 0.146 -0.653 -0.136 RESID 70 (A): 0.059 -0.409 -0.947 0.678 -1.177 0.258 RESID 71 (A): -1.337 -0.123 1.211 0.246 -0.127 0.599 RESID 72 (K): 1.783 0.093 0.698 -0.429 -0.574 0.039 RESID 73 (S): 1.970 -0.098 -0.019 2.094 -1.432 0.276 RESID 74 (L): 1.550 -0.031 -1.716 0.329 0.038 0.350 RESID 75 (S): -0.604 -0.051 1.176 -0.241 0.120 0.027 RESID 76 (E): -1.262 -0.005 0.192 -0.241 0.095 -0.114 RESID 77 (A): 2.079 0.131 0.104 0.212 -0.151 0.494 RESID 78 (Y): -1.767 0.232 0.473 -0.285 -0.111 0.471 RESID 79 (Q): -2.461 0.212 -0.633 -1.489 0.250 -0.328 RESID 80 (K): 1.154 0.200 -0.437 -1.328 0.444 0.193 RESID 81 (V): -0.762 0.227 -1.464 -1.875 0.820 0.194 RESID 82 (E): 3.356 0.079 0.781 -0.570 -0.657 0.133 RESID 83 (G): 1.917 ----- 1.313 0.870 ----- 0.771 RESID 84 (S): -0.612 -0.135 -0.533 1.782 -0.085 -0.182 RESID 85 (G): -1.161 ----- 0.163 -0.176 ----- -0.327 RESID 86 (D): 1.578 -0.007 1.580 0.960 -1.517 0.353 RESID 87 (K): -3.039 -0.206 0.976 0.430 0.299 -0.129 RESID 88 (G): -3.734 ----- 0.913 0.847 ----- 0.155 RESID 89 (K): 0.054 -0.199 0.456 0.264 -0.254 -0.288 RESID 90 (I): 1.284 -0.171 0.287 0.440 -0.587 -0.141 RESID 91 (F): 1.134 0.039 -1.093 -0.219 -0.186 -0.067 RESID 92 (Q): -0.317 0.042 -0.729 -0.768 0.859 -0.344 RESID 93 (K): -3.889 0.098 -0.234 -0.435 0.284 -0.136 RESID 94 (E): -5.773 -0.272 0.510 0.708 -0.214 0.224 RESID 95 (G): -4.871 ----- -0.861 -1.074 ----- -0.307 RESID 96 (E): -1.556 -0.390 0.694 1.449 -0.080 0.067 RESID 97 (S): 3.408 -0.172 0.188 0.913 0.599 -0.336 RESID 98 (I): -1.310 0.074 1.396 -1.379 0.849 0.356 RESID 99 (L): 1.351 -0.266 0.073 0.753 -0.640 0.137 DATA CS_STAT_INFO N RMS: 1.862 ppm Count: 94 Average Difference: 0.120 +/- 1.868 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 108 Average Difference: 0.029 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 95 Average Difference: -0.130 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.854 ppm Count: 98 Average Difference: -0.094 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 0.708 ppm Count: 88 Average Difference: 0.117 +/- 0.702 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 96 Average Difference: -0.179 +/- 0.386 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 173.968 -0.077 RESID 2 (G): CA 44.831 44.831 44.668 0.163 RESID 3 (S): N 117.545 117.545 115.687 1.858 RESID 3 (S): HA 4.799 4.799 4.617 0.182 RESID 3 (S): C 173.162 173.162 174.109 -0.947 RESID 3 (S): CA 56.530 56.530 56.169 0.361 RESID 3 (S): CB 63.002 63.002 63.520 -0.518 RESID 3 (S): H 8.428 8.428 7.803 0.625 RESID 4 (P): HA 4.644 4.644 4.409 0.235 RESID 4 (P): C 178.093 178.093 178.623 -0.530 RESID 4 (P): CA 65.378 65.378 65.335 0.043 RESID 4 (P): CB 31.965 31.965 31.905 0.060 RESID 5 (D): N 115.270 115.270 116.223 -0.953 RESID 5 (D): HA 4.353 4.353 4.278 0.075 RESID 5 (D): C 178.915 178.915 178.209 0.706 RESID 5 (D): CA 56.796 56.796 57.807 -1.012 RESID 5 (D): CB 40.690 40.690 40.651 0.039 RESID 5 (D): H 8.233 8.233 8.782 -0.549 RESID 6 (E): N 121.390 121.390 118.588 2.802 RESID 6 (E): HA 4.027 4.027 4.003 0.024 RESID 6 (E): C 178.836 178.836 179.128 -0.292 RESID 6 (E): CA 58.594 58.594 58.917 -0.323 RESID 6 (E): CB 29.641 29.641 29.250 0.391 RESID 6 (E): H 7.770 7.770 7.730 0.040 RESID 7 (N): N 119.966 119.966 118.811 1.155 RESID 7 (N): HA 4.155 4.155 4.162 -0.007 RESID 7 (N): C 176.723 176.723 177.593 -0.870 RESID 7 (N): CA 55.007 55.007 55.633 -0.626 RESID 7 (N): CB 36.627 36.627 38.036 -1.409 RESID 7 (N): H 8.378 8.378 7.938 0.440 RESID 8 (I): N 119.915 119.915 121.440 -1.525 RESID 8 (I): HA 3.608 3.608 3.662 -0.054 RESID 8 (I): CA 66.495 66.495 65.796 0.699 RESID 8 (I): CB 37.558 37.558 37.742 -0.184 RESID 8 (I): H 8.626 8.626 8.236 0.390 RESID 9 (A): N 121.268 121.268 120.815 0.453 RESID 9 (A): HA 4.235 4.235 4.006 0.229 RESID 9 (A): C 180.624 180.624 179.310 1.314 RESID 9 (A): CA 54.922 54.922 55.108 -0.186 RESID 9 (A): CB 17.710 17.710 18.054 -0.344 RESID 9 (A): H 7.597 7.597 7.814 -0.217 RESID 10 (K): N 118.798 118.798 120.100 -1.302 RESID 10 (K): HA 4.011 4.011 3.987 0.024 RESID 10 (K): C 180.034 180.034 178.903 1.131 RESID 10 (K): CA 59.264 59.264 58.396 0.868 RESID 10 (K): CB 31.744 31.744 31.891 -0.147 RESID 10 (K): H 7.569 7.569 7.458 0.111 RESID 11 (F): N 121.394 121.394 117.321 4.073 RESID 11 (F): HA 4.728 4.728 4.489 0.239 RESID 11 (F): C 178.445 178.445 178.428 0.017 RESID 11 (F): CA 59.549 59.549 59.666 -0.117 RESID 11 (F): CB 39.001 39.001 38.419 0.582 RESID 11 (F): H 8.347 8.347 8.059 0.288 RESID 12 (E): N 121.864 121.864 120.651 1.213 RESID 12 (E): HA 4.127 4.127 4.120 0.007 RESID 12 (E): C 179.600 179.600 178.416 1.184 RESID 12 (E): CA 59.803 59.803 58.799 1.004 RESID 12 (E): CB 29.488 29.488 29.208 0.280 RESID 12 (E): H 9.184 9.184 8.355 0.829 RESID 13 (K): N 120.472 120.472 119.953 0.519 RESID 13 (K): HA 4.127 4.127 4.160 -0.033 RESID 13 (K): C 179.120 179.120 178.713 0.407 RESID 13 (K): CA 59.308 59.308 59.316 -0.009 RESID 13 (K): CB 32.147 32.147 32.450 -0.303 RESID 13 (K): H 7.800 7.800 7.966 -0.166 RESID 14 (A): N 122.753 122.753 121.411 1.342 RESID 14 (A): HA 4.205 4.205 4.196 0.009 RESID 14 (A): C 180.640 180.640 179.639 1.001 RESID 14 (A): CA 54.756 54.756 54.778 -0.022 RESID 14 (A): CB 17.913 17.913 18.165 -0.252 RESID 14 (A): H 8.001 8.001 7.714 0.287 RESID 15 (Y): HA 3.850 3.850 4.185 -0.335 RESID 15 (Y): C 175.898 175.898 177.634 -1.736 RESID 15 (Y): CA 62.008 62.008 60.957 1.051 RESID 15 (Y): CB 37.756 37.756 38.432 -0.676 RESID 15 (Y): H 8.906 8.906 7.943 0.963 RESID 16 (K): N 119.082 119.082 117.593 1.489 RESID 16 (K): HA 3.985 3.985 3.838 0.147 RESID 16 (K): C 179.068 179.068 178.762 0.306 RESID 16 (K): CA 58.622 58.622 59.638 -1.016 RESID 16 (K): CB 32.131 32.131 32.304 -0.173 RESID 16 (K): H 8.059 8.059 7.941 0.118 RESID 17 (K): N 119.708 119.708 120.306 -0.598 RESID 17 (K): HA 4.142 4.142 4.293 -0.151 RESID 17 (K): CA 57.951 57.951 58.409 -0.458 RESID 17 (K): CB 31.802 31.802 32.105 -0.303 RESID 17 (K): H 7.900 7.900 7.827 0.073 RESID 18 (A): N 120.860 120.860 121.099 -0.239 RESID 18 (A): HA 4.329 4.329 4.050 0.279 RESID 18 (A): C 179.572 179.572 179.572 0.000 RESID 18 (A): CA 54.110 54.110 55.102 -0.992 RESID 18 (A): CB 18.782 18.782 18.037 0.745 RESID 18 (A): H 7.854 7.854 7.881 -0.027 RESID 19 (E): N 120.904 120.904 119.211 1.693 RESID 19 (E): HA 4.240 4.240 3.956 0.284 RESID 19 (E): C 180.268 180.268 179.667 0.601 RESID 19 (E): CA 59.147 59.147 58.886 0.261 RESID 19 (E): CB 29.889 29.889 29.355 0.534 RESID 19 (E): H 8.690 8.690 7.719 0.971 RESID 20 (E): N 120.868 120.868 119.285 1.583 RESID 20 (E): HA 4.024 4.024 4.096 -0.072 RESID 20 (E): C 177.975 177.975 178.501 -0.526 RESID 20 (E): CA 58.935 58.935 58.707 0.228 RESID 20 (E): CB 29.549 29.549 29.616 -0.067 RESID 20 (E): H 7.898 7.898 7.611 0.287 RESID 21 (L): N 116.701 116.701 117.583 -0.882 RESID 21 (L): HA 4.351 4.351 4.249 0.102 RESID 21 (L): C 176.199 176.199 176.733 -0.534 RESID 21 (L): CA 54.158 54.158 55.299 -1.141 RESID 21 (L): CB 41.776 41.776 42.063 -0.287 RESID 21 (L): H 7.393 7.393 7.572 -0.179 RESID 22 (N): N 118.557 118.557 113.824 4.733 RESID 22 (N): HA 4.278 4.278 4.374 -0.096 RESID 22 (N): C 174.436 174.436 174.084 0.352 RESID 22 (N): CA 54.104 54.104 54.714 -0.610 RESID 22 (N): CB 37.364 37.364 36.605 0.759 RESID 22 (N): H 7.994 7.994 7.846 0.148 RESID 23 (Q): N 118.344 118.344 118.421 -0.077 RESID 23 (Q): HA 4.557 4.557 4.670 -0.113 RESID 23 (Q): C 176.685 176.685 176.189 0.496 RESID 23 (Q): CA 53.983 53.983 54.591 -0.608 RESID 23 (Q): CB 27.770 27.770 29.060 -1.290 RESID 23 (Q): H 8.378 8.378 7.865 0.513 RESID 24 (G): N 113.071 113.071 112.846 0.225 RESID 24 (G): C 175.286 175.286 175.041 0.245 RESID 24 (G): CA 47.823 47.823 46.552 1.271 RESID 24 (G): H 8.468 8.468 8.704 -0.236 RESID 25 (E): N 120.717 120.717 122.422 -1.705 RESID 25 (E): HA 4.124 4.124 4.052 0.072 RESID 25 (E): C 176.495 176.495 178.518 -2.023 RESID 25 (E): CA 59.621 59.621 59.599 0.022 RESID 25 (E): CB 28.636 28.636 29.709 -1.073 RESID 25 (E): H 9.067 9.067 7.951 1.116 RESID 26 (L): HA 4.222 4.222 4.091 0.131 RESID 26 (L): C 180.590 180.590 179.394 1.196 RESID 26 (L): CA 56.882 56.882 57.510 -0.628 RESID 26 (L): CB 41.231 41.231 41.951 -0.720 RESID 26 (L): H 7.165 7.165 7.492 -0.327 RESID 27 (M): N 121.053 121.053 117.909 3.144 RESID 27 (M): HA 3.932 3.932 4.274 -0.342 RESID 27 (M): CA 59.980 59.980 59.748 0.232 RESID 27 (M): CB 34.537 34.537 32.328 2.209 RESID 27 (M): H 8.203 8.203 7.636 0.567 RESID 28 (G): N 106.038 106.038 106.841 -0.803 RESID 28 (G): C 174.900 174.900 175.588 -0.688 RESID 28 (G): CA 47.672 47.672 46.412 1.260 RESID 28 (G): H 8.527 8.527 8.334 0.193 RESID 29 (R): N 120.201 120.201 121.683 -1.482 RESID 29 (R): HA 4.195 4.195 4.285 -0.090 RESID 29 (R): C 178.065 178.065 178.504 -0.439 RESID 29 (R): CA 59.974 59.974 59.277 0.697 RESID 29 (R): CB 30.416 30.416 30.236 0.180 RESID 29 (R): H 8.224 8.224 7.730 0.494 RESID 30 (A): N 121.394 121.394 123.168 -1.774 RESID 30 (A): HA 4.197 4.197 4.099 0.098 RESID 30 (A): C 179.433 179.433 179.652 -0.219 RESID 30 (A): CA 55.838 55.838 55.210 0.628 RESID 30 (A): CB 18.269 18.269 18.237 0.032 RESID 30 (A): H 7.876 7.876 8.031 -0.155 RESID 31 (L): N 116.122 116.122 118.498 -2.376 RESID 31 (L): HA 4.003 4.003 3.857 0.146 RESID 31 (L): C 178.416 178.416 179.003 -0.587 RESID 31 (L): CA 57.921 57.921 57.593 0.328 RESID 31 (L): CB 42.463 42.463 41.796 0.667 RESID 31 (L): H 8.084 8.084 7.745 0.339 RESID 32 (Y): N 119.225 119.225 120.368 -1.143 RESID 32 (Y): HA 4.063 4.063 4.392 -0.329 RESID 32 (Y): C 176.310 176.310 177.709 -1.399 RESID 32 (Y): CA 61.992 61.992 61.501 0.492 RESID 32 (Y): CB 38.659 38.659 38.590 0.069 RESID 32 (Y): H 8.562 8.562 8.478 0.084 RESID 33 (N): N 116.880 116.880 117.864 -0.984 RESID 33 (N): HA 4.068 4.068 4.108 -0.040 RESID 33 (N): C 178.353 178.353 177.578 0.775 RESID 33 (N): CA 55.858 55.858 55.730 0.128 RESID 33 (N): CB 35.968 35.968 37.350 -1.382 RESID 33 (N): H 8.213 8.213 8.171 0.042 RESID 34 (I): N 121.401 121.401 120.168 1.233 RESID 34 (I): HA 3.300 3.300 3.632 -0.332 RESID 34 (I): C 177.867 177.867 177.797 0.070 RESID 34 (I): CA 66.528 66.528 65.268 1.260 RESID 34 (I): CB 37.839 37.839 37.120 0.719 RESID 34 (I): H 8.087 8.087 7.943 0.144 RESID 35 (G): N 107.275 107.275 107.856 -0.581 RESID 35 (G): C 175.048 175.048 175.733 -0.685 RESID 35 (G): CA 48.547 48.547 46.924 1.623 RESID 35 (G): H 7.922 7.922 7.936 -0.014 RESID 36 (L): N 120.414 120.414 121.627 -1.213 RESID 36 (L): HA 4.048 4.048 4.023 0.025 RESID 36 (L): C 180.804 180.804 179.175 1.629 RESID 36 (L): CA 58.063 58.063 57.513 0.550 RESID 36 (L): CB 41.701 41.701 41.564 0.137 RESID 36 (L): H 8.177 8.177 7.533 0.644 RESID 37 (E): N 120.083 120.083 119.039 1.044 RESID 37 (E): HA 4.075 4.075 4.083 -0.008 RESID 37 (E): C 179.517 179.517 179.331 0.186 RESID 37 (E): CA 58.603 58.603 58.934 -0.331 RESID 37 (E): CB 29.799 29.799 28.919 0.880 RESID 37 (E): H 7.750 7.750 7.837 -0.087 RESID 38 (K): N 118.263 118.263 118.792 -0.529 RESID 38 (K): HA 3.862 3.862 4.070 -0.208 RESID 38 (K): C 179.253 179.253 178.635 0.618 RESID 38 (K): CA 57.937 57.937 58.210 -0.273 RESID 38 (K): CB 30.769 30.769 31.949 -1.180 RESID 38 (K): H 8.550 8.550 7.781 0.769 RESID 39 (N): N 118.329 118.329 117.927 0.402 RESID 39 (N): HA 4.193 4.193 4.552 -0.359 RESID 39 (N): C 179.428 179.428 177.984 1.444 RESID 39 (N): CA 56.177 56.177 55.990 0.187 RESID 39 (N): CB 38.478 38.478 38.523 -0.045 RESID 39 (N): H 8.294 8.294 8.186 0.108 RESID 40 (K): N 121.176 121.176 118.904 2.272 RESID 40 (K): HA 4.047 4.047 4.207 -0.160 RESID 40 (K): C 178.229 178.229 177.958 0.271 RESID 40 (K): CA 59.471 59.471 58.695 0.776 RESID 40 (K): CB 32.427 32.427 32.032 0.395 RESID 40 (K): H 7.912 7.912 7.815 0.097 RESID 41 (M): N 114.548 114.548 118.119 -3.571 RESID 41 (M): HA 4.512 4.512 4.422 0.090 RESID 41 (M): C 175.915 175.915 176.890 -0.975 RESID 41 (M): CA 55.529 55.529 55.627 -0.098 RESID 41 (M): CB 34.022 34.022 32.811 1.211 RESID 41 (M): H 7.389 7.389 7.670 -0.281 RESID 42 (G): N 107.409 107.409 107.387 0.022 RESID 42 (G): C 175.041 175.041 174.696 0.345 RESID 42 (G): CA 45.335 45.335 45.045 0.290 RESID 42 (G): H 7.929 7.929 7.694 0.235 RESID 43 (K): N 124.326 124.326 122.481 1.845 RESID 43 (K): HA 4.684 4.684 4.428 0.256 RESID 43 (K): C 176.514 176.514 176.036 0.478 RESID 43 (K): CA 53.791 53.791 55.346 -1.555 RESID 43 (K): CB 30.065 30.065 30.651 -0.586 RESID 43 (K): H 8.040 8.040 7.860 0.180 RESID 44 (V): N 121.020 121.020 121.521 -0.501 RESID 44 (V): HA 3.580 3.580 3.620 -0.041 RESID 44 (V): C 177.096 177.096 177.581 -0.485 RESID 44 (V): CA 66.166 66.166 66.099 0.067 RESID 44 (V): CB 31.869 31.869 31.708 0.161 RESID 44 (V): H 7.439 7.439 7.754 -0.315 RESID 45 (K): N 119.164 119.164 119.977 -0.813 RESID 45 (K): HA 3.950 3.950 3.972 -0.022 RESID 45 (K): C 179.726 179.726 178.683 1.043 RESID 45 (K): CA 60.153 60.153 59.571 0.582 RESID 45 (K): CB 31.446 31.446 31.471 -0.025 RESID 45 (K): H 8.427 8.427 8.462 -0.035 RESID 46 (E): N 118.446 118.446 119.389 -0.943 RESID 46 (E): HA 4.092 4.092 4.181 -0.089 RESID 46 (E): C 178.490 178.490 178.556 -0.066 RESID 46 (E): CA 59.327 59.327 59.334 -0.007 RESID 46 (E): CB 29.764 29.764 29.449 0.315 RESID 46 (E): H 7.867 7.867 8.432 -0.565 RESID 47 (A): N 122.279 122.279 122.697 -0.418 RESID 47 (A): HA 3.513 3.513 3.746 -0.233 RESID 47 (A): C 178.065 178.065 178.927 -0.862 RESID 47 (A): CA 55.905 55.905 54.854 1.051 RESID 47 (A): CB 18.256 18.256 17.974 0.281 RESID 47 (A): H 8.315 8.315 7.709 0.606 RESID 48 (I): N 115.863 115.863 118.212 -2.349 RESID 48 (I): HA 3.401 3.401 3.390 0.011 RESID 48 (I): C 176.808 176.808 177.958 -1.150 RESID 48 (I): CA 66.282 66.282 65.391 0.891 RESID 48 (I): CB 38.375 38.375 37.593 0.782 RESID 48 (I): H 8.077 8.077 7.480 0.597 RESID 49 (E): N 116.853 116.853 119.189 -2.336 RESID 49 (E): HA 3.920 3.920 3.775 0.145 RESID 49 (E): C 179.914 179.914 179.086 0.828 RESID 49 (E): CA 59.535 59.535 59.769 -0.234 RESID 49 (E): CB 28.995 28.995 29.250 -0.255 RESID 49 (E): H 7.175 7.175 7.500 -0.325 RESID 50 (Y): N 117.578 117.578 118.728 -1.150 RESID 50 (Y): HA 3.774 3.774 4.192 -0.418 RESID 50 (Y): C 178.462 178.462 178.373 0.089 RESID 50 (Y): CA 64.368 64.368 61.389 2.979 RESID 50 (Y): CB 37.345 37.345 38.206 -0.861 RESID 50 (Y): H 7.676 7.676 7.650 0.026 RESID 51 (F): N 119.480 119.480 117.902 1.578 RESID 51 (F): HA 4.711 4.711 4.495 0.216 RESID 51 (F): C 178.720 178.720 178.091 0.629 RESID 51 (F): CA 58.958 58.958 59.272 -0.314 RESID 51 (F): CB 37.771 37.771 37.961 -0.189 RESID 51 (F): H 9.013 9.013 8.171 0.842 RESID 52 (L): N 120.365 120.365 120.746 -0.381 RESID 52 (L): HA 4.093 4.093 4.033 0.060 RESID 52 (L): C 180.229 180.229 179.021 1.208 RESID 52 (L): CA 58.252 58.252 58.435 -0.183 RESID 52 (L): CB 42.160 42.160 41.557 0.603 RESID 52 (L): H 8.906 8.906 8.524 0.382 RESID 53 (R): N 119.294 119.294 118.868 0.426 RESID 53 (R): HA 3.929 3.929 3.991 -0.062 RESID 53 (R): C 179.087 179.087 178.634 0.453 RESID 53 (R): CA 59.580 59.580 59.648 -0.068 RESID 53 (R): CB 31.418 31.418 29.960 1.458 RESID 53 (R): H 7.846 7.846 8.068 -0.222 RESID 54 (A): N 121.351 121.351 122.187 -0.836 RESID 54 (A): HA 3.693 3.693 3.915 -0.222 RESID 54 (A): C 177.631 177.631 178.904 -1.273 RESID 54 (A): CA 55.115 55.115 55.363 -0.248 RESID 54 (A): CB 17.612 17.612 18.495 -0.883 RESID 54 (A): H 8.892 8.892 8.336 0.556 RESID 55 (K): N 117.135 117.135 119.004 -1.869 RESID 55 (K): HA 3.835 3.835 4.278 -0.443 RESID 55 (K): C 176.970 176.970 178.679 -1.709 RESID 55 (K): CA 60.725 60.725 59.640 1.085 RESID 55 (K): CB 32.602 32.602 32.376 0.226 RESID 55 (K): H 8.626 8.626 8.057 0.569 RESID 56 (K): N 116.695 116.695 119.566 -2.871 RESID 56 (K): HA 4.171 4.171 4.084 0.087 RESID 56 (K): C 180.037 180.037 179.056 0.981 RESID 56 (K): CA 59.606 59.606 59.621 -0.015 RESID 56 (K): CB 32.349 32.349 32.399 -0.050 RESID 56 (K): H 7.652 7.652 7.802 -0.150 RESID 57 (V): N 120.809 120.809 118.840 1.969 RESID 57 (V): HA 3.753 3.753 3.724 0.029 RESID 57 (V): C 178.174 178.174 178.033 0.141 RESID 57 (V): CA 66.226 66.226 66.040 0.186 RESID 57 (V): CB 31.424 31.424 31.427 -0.003 RESID 57 (V): H 7.583 7.583 7.386 0.197 RESID 58 (F): N 118.864 118.864 119.371 -0.507 RESID 58 (F): HA 4.521 4.521 4.063 0.458 RESID 58 (F): C 179.187 179.187 177.821 1.366 RESID 58 (F): CA 59.849 59.849 61.525 -1.676 RESID 58 (F): CB 37.753 37.753 37.905 -0.152 RESID 58 (F): H 8.871 8.871 8.380 0.491 RESID 59 (D): N 119.714 119.714 119.720 -0.006 RESID 59 (D): HA 4.444 4.444 4.370 0.074 RESID 59 (D): C 180.066 180.066 178.353 1.713 RESID 59 (D): CA 57.201 57.201 57.345 -0.144 RESID 59 (D): CB 39.713 39.713 40.870 -1.157 RESID 59 (D): H 9.157 9.157 8.126 1.031 RESID 60 (A): N 124.290 124.290 120.987 3.303 RESID 60 (A): HA 4.087 4.087 3.956 0.131 RESID 60 (A): C 179.389 179.389 179.173 0.216 RESID 60 (A): CA 54.760 54.760 54.225 0.535 RESID 60 (A): CB 18.025 18.025 18.658 -0.633 RESID 60 (A): H 7.742 7.742 7.344 0.398 RESID 61 (E): N 114.493 114.493 115.265 -0.772 RESID 61 (E): HA 4.259 4.259 4.123 0.136 RESID 61 (E): C 175.970 175.970 176.792 -0.822 RESID 61 (E): CA 55.049 55.049 56.274 -1.225 RESID 61 (E): CB 29.724 29.724 30.040 -0.316 RESID 61 (E): H 7.908 7.908 7.684 0.224 RESID 62 (H): N 115.130 115.130 113.707 1.423 RESID 62 (H): HA 4.264 4.264 4.278 -0.014 RESID 62 (H): C 173.916 173.916 174.112 -0.196 RESID 62 (H): CA 56.531 56.531 56.797 -0.267 RESID 62 (H): CB 26.039 26.039 26.962 -0.923 RESID 62 (H): H 7.830 7.830 7.572 0.258 RESID 63 (D): N 118.507 118.507 120.198 -1.691 RESID 63 (D): HA 4.854 4.854 4.807 0.047 RESID 63 (D): C 176.143 176.143 176.501 -0.358 RESID 63 (D): CA 52.127 52.127 52.779 -0.652 RESID 63 (D): CB 40.068 40.068 40.498 -0.430 RESID 63 (D): H 8.521 8.521 8.168 0.353 RESID 64 (T): N 119.037 119.037 120.563 -1.526 RESID 64 (T): HA 3.869 3.869 3.971 -0.102 RESID 64 (T): C 176.814 176.814 175.495 1.319 RESID 64 (T): CA 65.198 65.198 65.607 -0.409 RESID 64 (T): CB 68.315 68.315 69.003 -0.688 RESID 64 (T): H 7.907 7.907 7.941 -0.034 RESID 65 (D): N 122.892 122.892 120.654 2.238 RESID 65 (D): HA 4.287 4.287 4.362 -0.075 RESID 65 (D): C 178.326 178.326 177.940 0.386 RESID 65 (D): CA 57.350 57.350 57.355 -0.005 RESID 65 (D): CB 41.121 41.121 40.318 0.803 RESID 65 (D): H 8.375 8.375 8.318 0.057 RESID 66 (G): N 109.334 109.334 106.545 2.789 RESID 66 (G): C 175.861 175.861 174.938 0.923 RESID 66 (G): CA 46.136 46.136 45.427 0.709 RESID 66 (G): H 8.234 8.234 7.276 0.958 RESID 67 (A): N 122.888 122.888 124.994 -2.106 RESID 67 (A): HA 3.892 3.892 3.972 -0.080 RESID 67 (A): C 179.384 179.384 179.042 0.342 RESID 67 (A): CA 55.960 55.960 54.746 1.214 RESID 67 (A): CB 18.611 18.611 18.662 -0.051 RESID 67 (A): H 7.949 7.949 7.793 0.157 RESID 68 (R): N 118.221 118.221 117.286 0.935 RESID 68 (R): HA 3.993 3.993 4.026 -0.033 RESID 68 (R): C 179.355 179.355 178.318 1.037 RESID 68 (R): CA 59.234 59.234 58.838 0.396 RESID 68 (R): CB 29.799 29.799 29.716 0.083 RESID 68 (R): H 7.917 7.917 7.763 0.154 RESID 69 (R): N 120.551 120.551 119.881 0.670 RESID 69 (R): HA 3.923 3.923 3.922 0.001 RESID 69 (R): C 179.120 179.120 178.214 0.906 RESID 69 (R): CA 59.310 59.310 58.146 1.164 RESID 69 (R): CB 29.189 29.189 28.836 0.353 RESID 69 (R): H 7.749 7.749 7.722 0.027 RESID 70 (A): N 121.098 121.098 121.307 -0.209 RESID 70 (A): HA 4.016 4.016 4.110 -0.094 RESID 70 (A): C 178.438 178.438 179.544 -1.106 RESID 70 (A): CA 55.536 55.536 54.803 0.733 RESID 70 (A): CB 17.216 17.216 18.396 -1.180 RESID 70 (A): H 8.245 8.245 7.842 0.403 RESID 71 (A): N 119.333 119.333 120.388 -1.055 RESID 71 (A): HA 4.047 4.047 4.108 -0.061 RESID 71 (A): C 180.219 180.219 179.852 0.367 RESID 71 (A): CA 55.083 55.083 54.968 0.115 RESID 71 (A): CB 18.198 18.198 18.296 -0.098 RESID 71 (A): H 8.565 8.565 7.691 0.874 RESID 72 (K): N 121.188 121.188 118.993 2.195 RESID 72 (K): HA 4.107 4.107 4.039 0.068 RESID 72 (K): C 179.155 179.155 178.998 0.157 RESID 72 (K): CA 59.271 59.271 59.508 -0.237 RESID 72 (K): CB 31.786 31.786 32.538 -0.752 RESID 72 (K): H 8.108 8.108 8.287 -0.179 RESID 73 (S): N 116.976 116.976 115.618 1.358 RESID 73 (S): HA 3.957 3.957 4.216 -0.259 RESID 73 (S): C 176.394 176.394 176.547 -0.153 RESID 73 (S): CA 62.753 62.753 61.085 1.668 RESID 73 (S): CB 60.718 60.718 62.254 -1.536 RESID 73 (S): H 8.057 8.057 7.868 0.189 RESID 74 (L): N 123.741 123.741 123.389 0.352 RESID 74 (L): HA 3.831 3.831 3.931 -0.100 RESID 74 (L): C 176.704 176.704 178.674 -1.970 RESID 74 (L): CA 58.545 58.545 57.984 0.561 RESID 74 (L): CB 41.862 41.862 41.592 0.270 RESID 74 (L): H 8.341 8.341 8.121 0.220 RESID 75 (S): N 113.508 113.508 114.647 -1.139 RESID 75 (S): HA 4.277 4.277 4.269 0.008 RESID 75 (S): C 177.668 177.668 176.941 0.727 RESID 75 (S): CA 61.926 61.926 61.910 0.016 RESID 75 (S): CB 62.702 62.702 62.828 -0.126 RESID 75 (S): H 8.055 8.055 7.945 0.110 RESID 76 (E): N 119.999 119.999 121.053 -1.054 RESID 76 (E): HA 4.041 4.041 4.437 -0.396 RESID 76 (E): C 178.836 178.836 178.996 -0.160 RESID 76 (E): CA 58.928 58.928 59.023 -0.095 RESID 76 (E): CB 29.684 29.684 29.656 0.028 RESID 76 (E): H 7.874 7.874 7.846 0.028 RESID 77 (A): N 123.551 123.551 122.958 0.593 RESID 77 (A): HA 4.242 4.242 4.105 0.137 RESID 77 (A): C 180.005 180.005 179.621 0.384 RESID 77 (A): CA 55.031 55.031 54.746 0.284 RESID 77 (A): CB 18.237 18.237 18.403 -0.166 RESID 77 (A): H 8.043 8.043 7.679 0.364 RESID 78 (Y): N 116.371 116.371 117.914 -1.543 RESID 78 (Y): HA 4.418 4.418 4.150 0.268 RESID 78 (Y): C 178.901 178.901 178.676 0.225 RESID 78 (Y): CA 60.302 60.302 61.121 -0.819 RESID 78 (Y): CB 37.416 37.416 37.558 -0.142 RESID 78 (Y): H 8.699 8.699 8.386 0.313 RESID 79 (Q): N 116.649 116.649 118.842 -2.193 RESID 79 (Q): HA 4.212 4.212 4.077 0.135 RESID 79 (Q): C 177.778 177.778 177.538 0.240 RESID 79 (Q): CA 57.922 57.922 58.792 -0.870 RESID 79 (Q): CB 28.659 28.659 28.447 0.212 RESID 79 (Q): H 7.667 7.667 7.939 -0.272 RESID 80 (K): N 118.855 118.855 116.647 2.208 RESID 80 (K): HA 4.293 4.293 4.137 0.156 RESID 80 (K): C 178.038 178.038 177.940 0.098 RESID 80 (K): CA 57.474 57.474 58.571 -1.097 RESID 80 (K): CB 32.816 32.816 32.736 0.080 RESID 80 (K): H 7.766 7.766 7.516 0.250 RESID 81 (V): N 117.863 117.863 116.917 0.946 RESID 81 (V): HA 4.076 4.076 3.887 0.189 RESID 81 (V): C 176.805 176.805 176.567 0.238 RESID 81 (V): CA 63.409 63.409 64.298 -0.889 RESID 81 (V): CB 32.423 32.423 31.834 0.589 RESID 81 (V): H 7.821 7.821 7.474 0.347 RESID 82 (E): N 122.552 122.552 119.697 2.855 RESID 82 (E): HA 4.277 4.277 4.162 0.115 RESID 82 (E): C 177.559 177.559 177.453 0.106 RESID 82 (E): CA 57.300 57.300 57.690 -0.390 RESID 82 (E): CB 29.927 29.927 29.813 0.114 RESID 82 (E): H 8.329 8.329 7.584 0.745 RESID 83 (G): N 109.040 109.040 111.234 -2.194 RESID 83 (G): C 174.590 174.590 174.329 0.261 RESID 83 (G): CA 45.530 45.530 44.800 0.730 RESID 83 (G): H 8.309 8.309 8.644 -0.335 RESID 84 (S): N 115.258 115.258 115.642 -0.384 RESID 84 (S): HA 4.495 4.495 4.212 0.283 RESID 84 (S): C 175.217 175.217 175.002 0.215 RESID 84 (S): CA 58.580 58.580 59.341 -0.761 RESID 84 (S): CB 63.827 63.827 63.645 0.182 RESID 84 (S): H 8.180 8.180 7.930 0.250 RESID 85 (G): N 110.681 110.681 109.493 1.188 RESID 85 (G): C 174.063 174.063 173.517 0.546 RESID 85 (G): CA 45.395 45.395 44.629 0.766 RESID 85 (G): H 8.472 8.472 8.397 0.075 RESID 86 (D): N 120.537 120.537 119.198 1.339 RESID 86 (D): HA 4.597 4.597 4.550 0.047 RESID 86 (D): C 176.761 176.761 176.234 0.527 RESID 86 (D): CA 54.451 54.451 54.230 0.221 RESID 86 (D): CB 41.069 41.069 41.204 -0.135 RESID 86 (D): H 8.272 8.272 8.391 -0.119 RESID 87 (K): N 121.608 121.608 119.744 1.864 RESID 87 (K): HA 4.246 4.246 4.084 0.162 RESID 87 (K): C 177.342 177.342 174.949 2.393 RESID 87 (K): CA 56.545 56.545 56.569 -0.024 RESID 87 (K): CB 32.302 32.302 32.167 0.135 RESID 87 (K): H 8.344 8.344 8.390 -0.046 RESID 88 (G): N 108.711 108.711 106.883 1.828 RESID 88 (G): C 174.216 174.216 173.839 0.377 RESID 88 (G): CA 45.339 45.339 44.509 0.830 RESID 88 (G): H 8.449 8.449 8.203 0.246 RESID 89 (K): N 120.508 120.508 121.472 -0.964 RESID 89 (K): HA 4.266 4.266 3.947 0.319 RESID 89 (K): C 176.464 176.464 175.604 0.860 RESID 89 (K): CA 56.214 56.214 57.148 -0.934 RESID 89 (K): CB 32.824 32.824 32.216 0.608 RESID 89 (K): H 7.958 7.958 8.470 -0.512 RESID 90 (I): N 121.127 121.127 115.039 6.088 RESID 90 (I): HA 4.091 4.091 4.454 -0.363 RESID 90 (I): C 175.896 175.896 175.368 0.528 RESID 90 (I): CA 61.022 61.022 60.389 0.633 RESID 90 (I): CB 38.488 38.488 37.108 1.380 RESID 90 (I): H 8.005 8.005 8.058 -0.053 RESID 91 (F): N 123.843 123.843 125.308 -1.465 RESID 91 (F): HA 4.615 4.615 4.383 0.232 RESID 91 (F): C 175.327 175.327 175.229 0.098 RESID 91 (F): CA 57.565 57.565 58.664 -1.099 RESID 91 (F): CB 39.457 39.457 39.581 -0.124 RESID 91 (F): H 8.283 8.283 7.970 0.313 RESID 92 (Q): N 122.349 122.349 125.791 -3.442 RESID 92 (Q): HA 4.296 4.296 4.225 0.071 RESID 92 (Q): C 175.338 175.338 174.476 0.862 RESID 92 (Q): CA 55.492 55.492 54.308 1.184 RESID 92 (Q): CB 29.708 29.708 29.720 -0.012 RESID 92 (Q): H 8.212 8.212 7.985 0.227 RESID 93 (K): N 123.137 123.137 124.171 -1.034 RESID 93 (K): HA 4.250 4.250 3.949 0.301 RESID 93 (K): C 176.492 176.492 175.970 0.522 RESID 93 (K): CA 56.272 56.272 56.328 -0.056 RESID 93 (K): CB 33.055 33.055 32.922 0.133 RESID 93 (K): H 8.364 8.364 8.401 -0.037 RESID 94 (E): N 122.671 122.671 126.792 -4.121 RESID 94 (E): HA 4.246 4.246 4.438 -0.192 RESID 94 (E): C 177.008 177.008 176.241 0.767 RESID 94 (E): CA 56.848 56.848 55.656 1.192 RESID 94 (E): CB 30.054 30.054 31.102 -1.048 RESID 94 (E): H 8.571 8.571 8.531 0.040 RESID 95 (G): N 110.337 110.337 114.779 -4.442 RESID 95 (G): C 174.070 174.070 175.005 -0.935 RESID 95 (G): CA 45.191 45.191 44.769 0.422 RESID 95 (G): H 8.490 8.490 8.776 -0.286 RESID 96 (E): N 120.183 120.183 120.999 -0.816 RESID 96 (E): HA 4.339 4.339 4.073 0.266 RESID 96 (E): C 176.463 176.463 176.713 -0.250 RESID 96 (E): CA 56.204 56.204 57.975 -1.771 RESID 96 (E): CB 30.433 30.433 29.897 0.536 RESID 96 (E): H 8.142 8.142 8.369 -0.227 RESID 97 (S): N 116.979 116.979 114.679 2.300 RESID 97 (S): HA 4.472 4.472 4.505 -0.033 RESID 97 (S): C 174.162 174.162 173.087 1.075 RESID 97 (S): CA 58.070 58.070 57.554 0.516 RESID 97 (S): CB 63.710 63.710 64.311 -0.601 RESID 97 (S): H 8.381 8.381 7.666 0.715 RESID 98 (I): N 122.626 122.626 125.907 -3.281 RESID 98 (I): HA 4.201 4.201 4.186 0.015 RESID 98 (I): C 175.921 175.921 175.543 0.378 RESID 98 (I): CA 60.947 60.947 61.894 -0.947 RESID 98 (I): CB 38.616 38.616 38.525 0.091 RESID 98 (I): H 8.216 8.216 8.425 -0.209 RESID 99 (L): N 126.765 126.765 123.991 2.774 RESID 99 (L): HA 4.399 4.399 4.844 -0.445 RESID 99 (L): C 176.093 176.093 176.384 -0.291 RESID 99 (L): CA 54.853 54.853 53.809 1.044 RESID 99 (L): CB 42.135 42.135 44.112 -1.977 RESID 99 (L): H 8.326 8.326 7.853 0.473 N HA C CA CB H RESID 3 (S): 1.858 0.182 -0.947 0.361 -0.518 0.625 RESID 4 (P): ----- 0.235 -0.530 0.043 0.060 ----- RESID 5 (D): -0.953 0.075 0.706 -1.012 0.039 -0.549 RESID 6 (E): 2.802 0.024 -0.292 -0.323 0.391 0.040 RESID 7 (N): 1.155 -0.007 -0.870 -0.626 -1.409 0.440 RESID 8 (I): -1.525 -0.054 ----- 0.699 -0.184 0.390 RESID 9 (A): 0.453 0.229 1.314 -0.186 -0.344 -0.217 RESID 10 (K): -1.302 0.024 1.131 0.868 -0.147 0.111 RESID 11 (F): 4.073 0.239 0.017 -0.117 0.582 0.288 RESID 12 (E): 1.213 0.007 1.184 1.004 0.280 0.829 RESID 13 (K): 0.519 -0.033 0.407 -0.009 -0.303 -0.166 RESID 14 (A): 1.342 0.009 1.001 -0.022 -0.252 0.287 RESID 15 (Y): ----- -0.335 -1.736 1.051 -0.676 0.963 RESID 16 (K): 1.489 0.147 0.306 -1.016 -0.173 0.118 RESID 17 (K): -0.598 -0.151 ----- -0.458 -0.303 0.073 RESID 18 (A): -0.239 0.279 0.000 -0.992 0.745 -0.027 RESID 19 (E): 1.693 0.284 0.601 0.261 0.534 0.971 RESID 20 (E): 1.583 -0.072 -0.526 0.228 -0.067 0.287 RESID 21 (L): -0.882 0.102 -0.534 -1.141 -0.287 -0.179 RESID 22 (N): 4.733 -0.096 0.352 -0.610 0.759 0.148 RESID 23 (Q): -0.077 -0.113 0.496 -0.608 -1.290 0.513 RESID 24 (G): 0.225 ----- 0.245 1.271 ----- -0.236 RESID 25 (E): -1.705 0.072 -2.023 0.022 -1.073 1.116 RESID 26 (L): ----- 0.131 1.196 -0.628 -0.720 -0.327 RESID 27 (M): 3.144 -0.342 ----- 0.232 2.209 0.567 RESID 28 (G): -0.803 ----- -0.688 1.260 ----- 0.193 RESID 29 (R): -1.482 -0.090 -0.439 0.697 0.180 0.494 RESID 30 (A): -1.774 0.098 -0.219 0.628 0.032 -0.155 RESID 31 (L): -2.376 0.146 -0.587 0.328 0.667 0.339 RESID 32 (Y): -1.143 -0.329 -1.399 0.492 0.069 0.084 RESID 33 (N): -0.984 -0.040 0.775 0.128 -1.382 0.042 RESID 34 (I): 1.233 -0.332 0.070 1.260 0.719 0.144 RESID 35 (G): -0.581 ----- -0.685 1.623 ----- -0.014 RESID 36 (L): -1.213 0.025 1.629 0.550 0.137 0.644 RESID 37 (E): 1.044 -0.008 0.186 -0.331 0.880 -0.087 RESID 38 (K): -0.529 -0.208 0.618 -0.273 -1.180 0.769 RESID 39 (N): 0.402 -0.359 1.444 0.187 -0.045 0.108 RESID 40 (K): 2.272 -0.160 0.271 0.776 0.395 0.097 RESID 41 (M): -3.571 0.090 -0.975 -0.098 1.211 -0.281 RESID 42 (G): 0.022 ----- 0.345 0.290 ----- 0.235 RESID 43 (K): 1.845 0.256 0.478 -1.555 -0.586 0.180 RESID 44 (V): -0.501 -0.041 -0.485 0.067 0.161 -0.315 RESID 45 (K): -0.813 -0.022 1.043 0.582 -0.025 -0.035 RESID 46 (E): -0.943 -0.089 -0.066 -0.007 0.315 -0.565 RESID 47 (A): -0.418 -0.233 -0.862 1.051 0.281 0.606 RESID 48 (I): -2.349 0.011 -1.150 0.891 0.782 0.597 RESID 49 (E): -2.336 0.145 0.828 -0.234 -0.255 -0.325 RESID 50 (Y): -1.150 -0.418 0.089 2.979 -0.861 0.026 RESID 51 (F): 1.578 0.216 0.629 -0.314 -0.189 0.842 RESID 52 (L): -0.381 0.060 1.208 -0.183 0.603 0.382 RESID 53 (R): 0.426 -0.062 0.453 -0.068 1.458 -0.222 RESID 54 (A): -0.836 -0.222 -1.273 -0.248 -0.883 0.556 RESID 55 (K): -1.869 -0.443 -1.709 1.085 0.226 0.569 RESID 56 (K): -2.871 0.087 0.981 -0.015 -0.050 -0.150 RESID 57 (V): 1.969 0.029 0.141 0.186 -0.003 0.197 RESID 58 (F): -0.507 0.458 1.366 -1.676 -0.152 0.491 RESID 59 (D): -0.006 0.074 1.713 -0.144 -1.157 1.031 RESID 60 (A): 3.303 0.131 0.216 0.535 -0.633 0.398 RESID 61 (E): -0.772 0.136 -0.822 -1.225 -0.316 0.224 RESID 62 (H): 1.423 -0.014 -0.196 -0.267 -0.923 0.258 RESID 63 (D): -1.691 0.047 -0.358 -0.652 -0.430 0.353 RESID 64 (T): -1.526 -0.102 1.319 -0.409 -0.688 -0.034 RESID 65 (D): 2.238 -0.075 0.386 -0.005 0.803 0.057 RESID 66 (G): 2.789 ----- 0.923 0.709 ----- 0.958 RESID 67 (A): -2.106 -0.080 0.342 1.214 -0.051 0.157 RESID 68 (R): 0.935 -0.033 1.037 0.396 0.083 0.154 RESID 69 (R): 0.670 0.001 0.906 1.164 0.353 0.027 RESID 70 (A): -0.209 -0.094 -1.106 0.733 -1.180 0.403 RESID 71 (A): -1.055 -0.061 0.367 0.115 -0.098 0.874 RESID 72 (K): 2.195 0.068 0.157 -0.237 -0.752 -0.179 RESID 73 (S): 1.358 -0.259 -0.153 1.668 -1.536 0.189 RESID 74 (L): 0.352 -0.100 -1.970 0.561 0.270 0.220 RESID 75 (S): -1.139 0.008 0.727 0.016 -0.126 0.110 RESID 76 (E): -1.054 -0.396 -0.160 -0.095 0.028 0.028 RESID 77 (A): 0.593 0.137 0.384 0.284 -0.166 0.364 RESID 78 (Y): -1.543 0.268 0.225 -0.819 -0.142 0.313 RESID 79 (Q): -2.193 0.135 0.240 -0.870 0.212 -0.272 RESID 80 (K): 2.208 0.156 0.098 -1.097 0.080 0.250 RESID 81 (V): 0.946 0.189 0.238 -0.889 0.589 0.347 RESID 82 (E): 2.855 0.115 0.106 -0.390 0.114 0.745 RESID 83 (G): -2.194 ----- 0.261 0.730 ----- -0.335 RESID 84 (S): -0.384 0.283 0.215 -0.761 0.182 0.250 RESID 85 (G): 1.188 ----- 0.546 0.766 ----- 0.075 RESID 86 (D): 1.339 0.047 0.527 0.221 -0.135 -0.119 RESID 87 (K): 1.864 0.162 2.393 -0.024 0.135 -0.046 RESID 88 (G): 1.828 ----- 0.377 0.830 ----- 0.246 RESID 89 (K): -0.964 0.319 0.860 -0.934 0.608 -0.512 RESID 90 (I): 6.088 -0.363 0.528 0.633 1.380 -0.053 RESID 91 (F): -1.465 0.232 0.098 -1.099 -0.124 0.313 RESID 92 (Q): -3.442 0.071 0.862 1.184 -0.012 0.227 RESID 93 (K): -1.034 0.301 0.522 -0.056 0.133 -0.037 RESID 94 (E): -4.121 -0.192 0.767 1.192 -1.048 0.040 RESID 95 (G): -4.442 ----- -0.935 0.422 ----- -0.286 RESID 96 (E): -0.816 0.266 -0.250 -1.771 0.536 -0.227 RESID 97 (S): 2.300 -0.033 1.075 0.516 -0.601 0.715 RESID 98 (I): -3.281 0.015 0.378 -0.947 0.091 -0.209 RESID 99 (L): 2.774 -0.445 -0.291 1.044 -1.977 0.473 DATA CS_STAT_INFO N RMS: 1.940 ppm Count: 94 Average Difference: -0.044 +/- 1.950 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 108 Average Difference: 0.002 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 95 Average Difference: -0.168 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.810 ppm Count: 98 Average Difference: -0.110 +/- 0.806 ppm DATA CS_STAT_INFO CB RMS: 0.695 ppm Count: 88 Average Difference: 0.070 +/- 0.696 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 96 Average Difference: -0.198 +/- 0.371 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 173.885 0.006 RESID 2 (G): CA 44.831 44.831 45.900 -1.069 RESID 3 (S): N 117.545 117.545 118.896 -1.351 RESID 3 (S): HA 4.799 4.799 4.809 -0.010 RESID 3 (S): C 173.162 173.162 174.098 -0.936 RESID 3 (S): CA 56.530 56.530 56.489 0.041 RESID 3 (S): CB 63.002 63.002 63.160 -0.158 RESID 3 (S): H 8.428 8.428 8.275 0.153 RESID 4 (P): HA 4.644 4.644 4.407 0.237 RESID 4 (P): C 178.093 178.093 177.364 0.729 RESID 4 (P): CA 65.378 65.378 64.511 0.867 RESID 4 (P): CB 31.965 31.965 32.179 -0.214 RESID 5 (D): N 115.270 115.270 118.357 -3.087 RESID 5 (D): HA 4.353 4.353 4.292 0.061 RESID 5 (D): C 178.915 178.915 178.299 0.616 RESID 5 (D): CA 56.796 56.796 58.002 -1.206 RESID 5 (D): CB 40.690 40.690 40.126 0.564 RESID 5 (D): H 8.233 8.233 8.776 -0.543 RESID 6 (E): N 121.390 121.390 119.934 1.456 RESID 6 (E): HA 4.027 4.027 3.884 0.143 RESID 6 (E): C 178.836 178.836 178.405 0.431 RESID 6 (E): CA 58.594 58.594 59.315 -0.721 RESID 6 (E): CB 29.641 29.641 29.585 0.056 RESID 6 (E): H 7.770 7.770 7.668 0.102 RESID 7 (N): N 119.966 119.966 118.091 1.875 RESID 7 (N): HA 4.155 4.155 4.032 0.123 RESID 7 (N): C 176.723 176.723 177.501 -0.778 RESID 7 (N): CA 55.007 55.007 55.597 -0.590 RESID 7 (N): CB 36.627 36.627 37.721 -1.094 RESID 7 (N): H 8.378 8.378 7.466 0.912 RESID 8 (I): N 119.915 119.915 120.807 -0.892 RESID 8 (I): HA 3.608 3.608 3.495 0.113 RESID 8 (I): CA 66.495 66.495 65.868 0.628 RESID 8 (I): CB 37.558 37.558 37.706 -0.148 RESID 8 (I): H 8.626 8.626 8.013 0.613 RESID 9 (A): N 121.268 121.268 120.900 0.368 RESID 9 (A): HA 4.235 4.235 4.297 -0.062 RESID 9 (A): C 180.624 180.624 179.457 1.167 RESID 9 (A): CA 54.922 54.922 54.577 0.345 RESID 9 (A): CB 17.710 17.710 18.384 -0.674 RESID 9 (A): H 7.597 7.597 7.826 -0.229 RESID 10 (K): N 118.798 118.798 119.321 -0.523 RESID 10 (K): HA 4.011 4.011 4.030 -0.019 RESID 10 (K): C 180.034 180.034 178.983 1.051 RESID 10 (K): CA 59.264 59.264 59.127 0.137 RESID 10 (K): CB 31.744 31.744 32.268 -0.524 RESID 10 (K): H 7.569 7.569 7.459 0.110 RESID 11 (F): N 121.394 121.394 118.012 3.382 RESID 11 (F): HA 4.728 4.728 4.331 0.397 RESID 11 (F): C 178.445 178.445 178.401 0.044 RESID 11 (F): CA 59.549 59.549 59.292 0.257 RESID 11 (F): CB 39.001 39.001 38.242 0.759 RESID 11 (F): H 8.347 8.347 7.920 0.427 RESID 12 (E): N 121.864 121.864 119.421 2.443 RESID 12 (E): HA 4.127 4.127 4.111 0.016 RESID 12 (E): C 179.600 179.600 178.888 0.712 RESID 12 (E): CA 59.803 59.803 59.444 0.359 RESID 12 (E): CB 29.488 29.488 29.206 0.282 RESID 12 (E): H 9.184 9.184 8.334 0.850 RESID 13 (K): N 120.472 120.472 120.102 0.370 RESID 13 (K): HA 4.127 4.127 4.092 0.035 RESID 13 (K): C 179.120 179.120 178.765 0.355 RESID 13 (K): CA 59.308 59.308 59.368 -0.060 RESID 13 (K): CB 32.147 32.147 32.484 -0.337 RESID 13 (K): H 7.800 7.800 7.730 0.070 RESID 14 (A): N 122.753 122.753 120.616 2.137 RESID 14 (A): HA 4.205 4.205 4.207 -0.002 RESID 14 (A): C 180.640 180.640 179.560 1.080 RESID 14 (A): CA 54.756 54.756 54.600 0.156 RESID 14 (A): CB 17.913 17.913 18.351 -0.438 RESID 14 (A): H 8.001 8.001 7.610 0.391 RESID 15 (Y): HA 3.850 3.850 4.194 -0.344 RESID 15 (Y): C 175.898 175.898 177.271 -1.373 RESID 15 (Y): CA 62.008 62.008 60.649 1.359 RESID 15 (Y): CB 37.756 37.756 38.441 -0.685 RESID 15 (Y): H 8.906 8.906 8.273 0.633 RESID 16 (K): N 119.082 119.082 118.410 0.672 RESID 16 (K): HA 3.985 3.985 3.768 0.217 RESID 16 (K): C 179.068 179.068 178.758 0.310 RESID 16 (K): CA 58.622 58.622 58.580 0.042 RESID 16 (K): CB 32.131 32.131 31.707 0.424 RESID 16 (K): H 8.059 8.059 7.870 0.189 RESID 17 (K): N 119.708 119.708 120.036 -0.328 RESID 17 (K): HA 4.142 4.142 4.029 0.113 RESID 17 (K): CA 57.951 57.951 59.245 -1.294 RESID 17 (K): CB 31.802 31.802 32.413 -0.610 RESID 17 (K): H 7.900 7.900 7.349 0.551 RESID 18 (A): N 120.860 120.860 120.916 -0.056 RESID 18 (A): HA 4.329 4.329 4.004 0.325 RESID 18 (A): C 179.572 179.572 179.445 0.127 RESID 18 (A): CA 54.110 54.110 55.029 -0.919 RESID 18 (A): CB 18.782 18.782 18.091 0.691 RESID 18 (A): H 7.854 7.854 7.972 -0.118 RESID 19 (E): N 120.904 120.904 118.794 2.110 RESID 19 (E): HA 4.240 4.240 3.860 0.380 RESID 19 (E): C 180.268 180.268 178.908 1.360 RESID 19 (E): CA 59.147 59.147 58.818 0.329 RESID 19 (E): CB 29.889 29.889 29.218 0.671 RESID 19 (E): H 8.690 8.690 7.858 0.832 RESID 20 (E): N 120.868 120.868 118.625 2.243 RESID 20 (E): HA 4.024 4.024 4.092 -0.068 RESID 20 (E): C 177.975 177.975 178.628 -0.653 RESID 20 (E): CA 58.935 58.935 58.252 0.683 RESID 20 (E): CB 29.549 29.549 29.677 -0.128 RESID 20 (E): H 7.898 7.898 7.566 0.332 RESID 21 (L): N 116.701 116.701 116.858 -0.157 RESID 21 (L): HA 4.351 4.351 4.327 0.024 RESID 21 (L): C 176.199 176.199 176.268 -0.069 RESID 21 (L): CA 54.158 54.158 54.623 -0.465 RESID 21 (L): CB 41.776 41.776 42.358 -0.583 RESID 21 (L): H 7.393 7.393 7.570 -0.177 RESID 22 (N): N 118.557 118.557 115.998 2.559 RESID 22 (N): HA 4.278 4.278 4.365 -0.087 RESID 22 (N): C 174.436 174.436 174.536 -0.100 RESID 22 (N): CA 54.104 54.104 53.767 0.337 RESID 22 (N): CB 37.364 37.364 37.700 -0.336 RESID 22 (N): H 7.994 7.994 7.670 0.324 RESID 23 (Q): N 118.344 118.344 118.433 -0.089 RESID 23 (Q): HA 4.557 4.557 4.500 0.057 RESID 23 (Q): C 176.685 176.685 176.365 0.320 RESID 23 (Q): CA 53.983 53.983 54.965 -0.982 RESID 23 (Q): CB 27.770 27.770 27.766 0.004 RESID 23 (Q): H 8.378 8.378 8.057 0.321 RESID 24 (G): N 113.071 113.071 111.783 1.288 RESID 24 (G): C 175.286 175.286 175.218 0.068 RESID 24 (G): CA 47.823 47.823 47.427 0.396 RESID 24 (G): H 8.468 8.468 8.202 0.266 RESID 25 (E): N 120.717 120.717 120.836 -0.119 RESID 25 (E): HA 4.124 4.124 4.230 -0.106 RESID 25 (E): C 176.495 176.495 178.196 -1.701 RESID 25 (E): CA 59.621 59.621 58.703 0.917 RESID 25 (E): CB 28.636 28.636 28.747 -0.111 RESID 25 (E): H 9.067 9.067 8.328 0.739 RESID 26 (L): HA 4.222 4.222 4.091 0.131 RESID 26 (L): C 180.590 180.590 179.394 1.196 RESID 26 (L): CA 56.882 56.882 57.352 -0.470 RESID 26 (L): CB 41.231 41.231 42.049 -0.818 RESID 26 (L): H 7.165 7.165 7.638 -0.473 RESID 27 (M): N 121.053 121.053 117.831 3.222 RESID 27 (M): HA 3.932 3.932 4.320 -0.388 RESID 27 (M): CA 59.980 59.980 59.833 0.147 RESID 27 (M): CB 34.537 34.537 32.306 2.231 RESID 27 (M): H 8.203 8.203 8.357 -0.154 RESID 28 (G): N 106.038 106.038 106.576 -0.538 RESID 28 (G): C 174.900 174.900 175.816 -0.916 RESID 28 (G): CA 47.672 47.672 46.419 1.253 RESID 28 (G): H 8.527 8.527 7.835 0.692 RESID 29 (R): N 120.201 120.201 121.659 -1.458 RESID 29 (R): HA 4.195 4.195 4.208 -0.013 RESID 29 (R): C 178.065 178.065 178.599 -0.534 RESID 29 (R): CA 59.974 59.974 59.300 0.674 RESID 29 (R): CB 30.416 30.416 30.203 0.213 RESID 29 (R): H 8.224 8.224 8.063 0.161 RESID 30 (A): N 121.394 121.394 123.062 -1.668 RESID 30 (A): HA 4.197 4.197 4.041 0.156 RESID 30 (A): C 179.433 179.433 179.433 0.000 RESID 30 (A): CA 55.838 55.838 55.093 0.745 RESID 30 (A): CB 18.269 18.269 18.256 0.013 RESID 30 (A): H 7.876 7.876 8.033 -0.157 RESID 31 (L): N 116.122 116.122 118.442 -2.320 RESID 31 (L): HA 4.003 4.003 3.834 0.169 RESID 31 (L): C 178.416 178.416 179.053 -0.637 RESID 31 (L): CA 57.921 57.921 57.372 0.549 RESID 31 (L): CB 42.463 42.463 41.668 0.795 RESID 31 (L): H 8.084 8.084 7.457 0.627 RESID 32 (Y): N 119.225 119.225 120.814 -1.589 RESID 32 (Y): HA 4.063 4.063 4.315 -0.252 RESID 32 (Y): C 176.310 176.310 177.603 -1.293 RESID 32 (Y): CA 61.992 61.992 61.964 0.028 RESID 32 (Y): CB 38.659 38.659 38.639 0.020 RESID 32 (Y): H 8.562 8.562 8.616 -0.054 RESID 33 (N): N 116.880 116.880 117.445 -0.565 RESID 33 (N): HA 4.068 4.068 4.294 -0.226 RESID 33 (N): C 178.353 178.353 177.753 0.600 RESID 33 (N): CA 55.858 55.858 55.761 0.097 RESID 33 (N): CB 35.968 35.968 37.884 -1.916 RESID 33 (N): H 8.213 8.213 8.051 0.162 RESID 34 (I): N 121.401 121.401 120.561 0.840 RESID 34 (I): HA 3.300 3.300 3.666 -0.366 RESID 34 (I): C 177.867 177.867 177.583 0.284 RESID 34 (I): CA 66.528 66.528 65.622 0.906 RESID 34 (I): CB 37.839 37.839 37.147 0.692 RESID 34 (I): H 8.087 8.087 8.231 -0.144 RESID 35 (G): N 107.275 107.275 108.052 -0.777 RESID 35 (G): C 175.048 175.048 175.677 -0.629 RESID 35 (G): CA 48.547 48.547 46.711 1.836 RESID 35 (G): H 7.922 7.922 7.770 0.152 RESID 36 (L): N 120.414 120.414 121.846 -1.432 RESID 36 (L): HA 4.048 4.048 3.974 0.074 RESID 36 (L): C 180.804 180.804 179.252 1.552 RESID 36 (L): CA 58.063 58.063 57.772 0.291 RESID 36 (L): CB 41.701 41.701 41.560 0.141 RESID 36 (L): H 8.177 8.177 7.984 0.193 RESID 37 (E): N 120.083 120.083 119.198 0.885 RESID 37 (E): HA 4.075 4.075 4.011 0.064 RESID 37 (E): C 179.517 179.517 179.353 0.164 RESID 37 (E): CA 58.603 58.603 59.207 -0.604 RESID 37 (E): CB 29.799 29.799 28.968 0.831 RESID 37 (E): H 7.750 7.750 8.038 -0.288 RESID 38 (K): N 118.263 118.263 118.113 0.150 RESID 38 (K): HA 3.862 3.862 4.001 -0.139 RESID 38 (K): C 179.253 179.253 178.985 0.268 RESID 38 (K): CA 57.937 57.937 58.430 -0.493 RESID 38 (K): CB 30.769 30.769 31.930 -1.161 RESID 38 (K): H 8.550 8.550 8.070 0.480 RESID 39 (N): N 118.329 118.329 117.458 0.871 RESID 39 (N): HA 4.193 4.193 4.489 -0.296 RESID 39 (N): C 179.428 179.428 177.612 1.816 RESID 39 (N): CA 56.177 56.177 55.802 0.375 RESID 39 (N): CB 38.478 38.478 38.521 -0.043 RESID 39 (N): H 8.294 8.294 8.089 0.205 RESID 40 (K): N 121.176 121.176 119.233 1.943 RESID 40 (K): HA 4.047 4.047 4.074 -0.027 RESID 40 (K): C 178.229 178.229 178.618 -0.389 RESID 40 (K): CA 59.471 59.471 58.588 0.883 RESID 40 (K): CB 32.427 32.427 32.412 0.015 RESID 40 (K): H 7.912 7.912 7.716 0.196 RESID 41 (M): N 114.548 114.548 115.326 -0.778 RESID 41 (M): HA 4.512 4.512 4.358 0.154 RESID 41 (M): C 175.915 175.915 176.824 -0.909 RESID 41 (M): CA 55.529 55.529 56.549 -1.020 RESID 41 (M): CB 34.022 34.022 33.151 0.871 RESID 41 (M): H 7.389 7.389 7.715 -0.326 RESID 42 (G): N 107.409 107.409 105.379 2.030 RESID 42 (G): C 175.041 175.041 175.212 -0.171 RESID 42 (G): CA 45.335 45.335 45.238 0.097 RESID 42 (G): H 7.929 7.929 7.426 0.503 RESID 43 (K): N 124.326 124.326 122.586 1.740 RESID 43 (K): HA 4.684 4.684 4.399 0.285 RESID 43 (K): C 176.514 176.514 176.245 0.269 RESID 43 (K): CA 53.791 53.791 55.036 -1.245 RESID 43 (K): CB 30.065 30.065 31.111 -1.046 RESID 43 (K): H 8.040 8.040 7.954 0.086 RESID 44 (V): N 121.020 121.020 121.596 -0.576 RESID 44 (V): HA 3.580 3.580 3.634 -0.054 RESID 44 (V): C 177.096 177.096 177.278 -0.182 RESID 44 (V): CA 66.166 66.166 66.489 -0.323 RESID 44 (V): CB 31.869 31.869 31.768 0.101 RESID 44 (V): H 7.439 7.439 7.875 -0.436 RESID 45 (K): N 119.164 119.164 119.828 -0.664 RESID 45 (K): HA 3.950 3.950 3.962 -0.012 RESID 45 (K): C 179.726 179.726 178.944 0.782 RESID 45 (K): CA 60.153 60.153 60.157 -0.004 RESID 45 (K): CB 31.446 31.446 31.844 -0.398 RESID 45 (K): H 8.427 8.427 8.555 -0.128 RESID 46 (E): N 118.446 118.446 119.013 -0.567 RESID 46 (E): HA 4.092 4.092 4.259 -0.167 RESID 46 (E): C 178.490 178.490 178.723 -0.233 RESID 46 (E): CA 59.327 59.327 58.940 0.387 RESID 46 (E): CB 29.764 29.764 29.640 0.124 RESID 46 (E): H 7.867 7.867 7.775 0.092 RESID 47 (A): N 122.279 122.279 123.264 -0.985 RESID 47 (A): HA 3.513 3.513 3.767 -0.254 RESID 47 (A): C 178.065 178.065 179.177 -1.112 RESID 47 (A): CA 55.905 55.905 55.117 0.788 RESID 47 (A): CB 18.256 18.256 18.226 0.030 RESID 47 (A): H 8.315 8.315 7.694 0.621 RESID 48 (I): N 115.863 115.863 118.327 -2.464 RESID 48 (I): HA 3.401 3.401 3.568 -0.167 RESID 48 (I): C 176.808 176.808 178.043 -1.235 RESID 48 (I): CA 66.282 66.282 65.692 0.590 RESID 48 (I): CB 38.375 38.375 37.775 0.600 RESID 48 (I): H 8.077 8.077 7.998 0.079 RESID 49 (E): N 116.853 116.853 119.456 -2.603 RESID 49 (E): HA 3.920 3.920 3.858 0.062 RESID 49 (E): C 179.914 179.914 179.278 0.636 RESID 49 (E): CA 59.535 59.535 59.634 -0.099 RESID 49 (E): CB 28.995 28.995 29.179 -0.184 RESID 49 (E): H 7.175 7.175 7.518 -0.343 RESID 50 (Y): N 117.578 117.578 118.789 -1.211 RESID 50 (Y): HA 3.774 3.774 4.161 -0.387 RESID 50 (Y): C 178.462 178.462 178.336 0.126 RESID 50 (Y): CA 64.368 64.368 61.333 3.035 RESID 50 (Y): CB 37.345 37.345 38.105 -0.759 RESID 50 (Y): H 7.676 7.676 7.801 -0.125 RESID 51 (F): N 119.480 119.480 117.906 1.574 RESID 51 (F): HA 4.711 4.711 4.448 0.263 RESID 51 (F): C 178.720 178.720 178.068 0.652 RESID 51 (F): CA 58.958 58.958 60.266 -1.308 RESID 51 (F): CB 37.771 37.771 38.107 -0.336 RESID 51 (F): H 9.013 9.013 8.227 0.786 RESID 52 (L): N 120.365 120.365 120.970 -0.605 RESID 52 (L): HA 4.093 4.093 3.963 0.130 RESID 52 (L): C 180.229 180.229 179.017 1.212 RESID 52 (L): CA 58.252 58.252 58.346 -0.094 RESID 52 (L): CB 42.160 42.160 41.514 0.646 RESID 52 (L): H 8.906 8.906 8.529 0.377 RESID 53 (R): N 119.294 119.294 118.910 0.384 RESID 53 (R): HA 3.929 3.929 4.035 -0.106 RESID 53 (R): C 179.087 179.087 178.577 0.510 RESID 53 (R): CA 59.580 59.580 59.626 -0.046 RESID 53 (R): CB 31.418 31.418 29.977 1.441 RESID 53 (R): H 7.846 7.846 8.296 -0.450 RESID 54 (A): N 121.351 121.351 122.272 -0.921 RESID 54 (A): HA 3.693 3.693 4.029 -0.336 RESID 54 (A): C 177.631 177.631 179.052 -1.421 RESID 54 (A): CA 55.115 55.115 55.462 -0.347 RESID 54 (A): CB 17.612 17.612 18.350 -0.738 RESID 54 (A): H 8.892 8.892 8.231 0.661 RESID 55 (K): N 117.135 117.135 118.760 -1.625 RESID 55 (K): HA 3.835 3.835 4.209 -0.374 RESID 55 (K): C 176.970 176.970 178.670 -1.700 RESID 55 (K): CA 60.725 60.725 59.741 0.984 RESID 55 (K): CB 32.602 32.602 32.398 0.204 RESID 55 (K): H 8.626 8.626 8.140 0.486 RESID 56 (K): N 116.695 116.695 119.481 -2.786 RESID 56 (K): HA 4.171 4.171 4.146 0.025 RESID 56 (K): C 180.037 180.037 179.123 0.914 RESID 56 (K): CA 59.606 59.606 59.300 0.306 RESID 56 (K): CB 32.349 32.349 32.461 -0.112 RESID 56 (K): H 7.652 7.652 7.776 -0.124 RESID 57 (V): N 120.809 120.809 120.054 0.755 RESID 57 (V): HA 3.753 3.753 3.583 0.170 RESID 57 (V): C 178.174 178.174 178.080 0.094 RESID 57 (V): CA 66.226 66.226 66.639 -0.413 RESID 57 (V): CB 31.424 31.424 31.666 -0.242 RESID 57 (V): H 7.583 7.583 7.930 -0.347 RESID 58 (F): N 118.864 118.864 118.531 0.333 RESID 58 (F): HA 4.521 4.521 4.081 0.440 RESID 58 (F): C 179.187 179.187 177.955 1.232 RESID 58 (F): CA 59.849 59.849 61.991 -2.142 RESID 58 (F): CB 37.753 37.753 38.181 -0.428 RESID 58 (F): H 8.871 8.871 7.873 0.998 RESID 59 (D): N 119.714 119.714 119.331 0.383 RESID 59 (D): HA 4.444 4.444 4.438 0.006 RESID 59 (D): C 180.066 180.066 178.574 1.492 RESID 59 (D): CA 57.201 57.201 57.212 -0.011 RESID 59 (D): CB 39.713 39.713 40.929 -1.216 RESID 59 (D): H 9.157 9.157 8.465 0.692 RESID 60 (A): N 124.290 124.290 121.512 2.778 RESID 60 (A): HA 4.087 4.087 4.080 0.007 RESID 60 (A): C 179.389 179.389 179.188 0.201 RESID 60 (A): CA 54.760 54.760 54.324 0.436 RESID 60 (A): CB 18.025 18.025 18.667 -0.642 RESID 60 (A): H 7.742 7.742 7.871 -0.129 RESID 61 (E): N 114.493 114.493 115.870 -1.377 RESID 61 (E): HA 4.259 4.259 4.082 0.177 RESID 61 (E): C 175.970 175.970 176.393 -0.423 RESID 61 (E): CA 55.049 55.049 56.403 -1.354 RESID 61 (E): CB 29.724 29.724 29.851 -0.127 RESID 61 (E): H 7.908 7.908 7.716 0.192 RESID 62 (H): N 115.130 115.130 113.604 1.526 RESID 62 (H): HA 4.264 4.264 4.350 -0.086 RESID 62 (H): C 173.916 173.916 173.838 0.078 RESID 62 (H): CA 56.531 56.531 56.629 -0.098 RESID 62 (H): CB 26.039 26.039 27.174 -1.135 RESID 62 (H): H 7.830 7.830 7.638 0.192 RESID 63 (D): N 118.507 118.507 119.643 -1.136 RESID 63 (D): HA 4.854 4.854 4.826 0.028 RESID 63 (D): C 176.143 176.143 176.600 -0.457 RESID 63 (D): CA 52.127 52.127 53.640 -1.513 RESID 63 (D): CB 40.068 40.068 41.381 -1.313 RESID 63 (D): H 8.521 8.521 8.190 0.331 RESID 64 (T): N 119.037 119.037 121.127 -2.090 RESID 64 (T): HA 3.869 3.869 4.004 -0.135 RESID 64 (T): C 176.814 176.814 175.391 1.423 RESID 64 (T): CA 65.198 65.198 65.633 -0.435 RESID 64 (T): CB 68.315 68.315 68.837 -0.522 RESID 64 (T): H 7.907 7.907 8.326 -0.419 RESID 65 (D): N 122.892 122.892 121.367 1.525 RESID 65 (D): HA 4.287 4.287 4.229 0.058 RESID 65 (D): C 178.326 178.326 178.362 -0.036 RESID 65 (D): CA 57.350 57.350 58.049 -0.699 RESID 65 (D): CB 41.121 41.121 40.101 1.020 RESID 65 (D): H 8.375 8.375 8.146 0.229 RESID 66 (G): N 109.334 109.334 106.061 3.273 RESID 66 (G): C 175.861 175.861 174.986 0.875 RESID 66 (G): CA 46.136 46.136 45.777 0.359 RESID 66 (G): H 8.234 8.234 8.170 0.064 RESID 67 (A): N 122.888 122.888 124.621 -1.733 RESID 67 (A): HA 3.892 3.892 3.995 -0.103 RESID 67 (A): C 179.384 179.384 179.552 -0.168 RESID 67 (A): CA 55.960 55.960 54.632 1.328 RESID 67 (A): CB 18.611 18.611 18.560 0.051 RESID 67 (A): H 7.949 7.949 7.291 0.658 RESID 68 (R): N 118.221 118.221 117.583 0.638 RESID 68 (R): HA 3.993 3.993 4.017 -0.024 RESID 68 (R): C 179.355 179.355 178.913 0.442 RESID 68 (R): CA 59.234 59.234 59.116 0.118 RESID 68 (R): CB 29.799 29.799 30.068 -0.269 RESID 68 (R): H 7.917 7.917 7.960 -0.043 RESID 69 (R): N 120.551 120.551 119.841 0.710 RESID 69 (R): HA 3.923 3.923 3.945 -0.022 RESID 69 (R): C 179.120 179.120 178.267 0.853 RESID 69 (R): CA 59.310 59.310 59.480 -0.170 RESID 69 (R): CB 29.189 29.189 29.639 -0.450 RESID 69 (R): H 7.749 7.749 7.569 0.180 RESID 70 (A): N 121.098 121.098 120.962 0.136 RESID 70 (A): HA 4.016 4.016 4.366 -0.350 RESID 70 (A): C 178.438 178.438 179.469 -1.031 RESID 70 (A): CA 55.536 55.536 54.869 0.667 RESID 70 (A): CB 17.216 17.216 18.279 -1.063 RESID 70 (A): H 8.245 8.245 7.966 0.279 RESID 71 (A): N 119.333 119.333 120.542 -1.209 RESID 71 (A): HA 4.047 4.047 4.105 -0.058 RESID 71 (A): C 180.219 180.219 179.384 0.835 RESID 71 (A): CA 55.083 55.083 54.866 0.217 RESID 71 (A): CB 18.198 18.198 18.278 -0.080 RESID 71 (A): H 8.565 8.565 7.849 0.716 RESID 72 (K): N 121.188 121.188 118.570 2.618 RESID 72 (K): HA 4.107 4.107 4.009 0.098 RESID 72 (K): C 179.155 179.155 178.524 0.631 RESID 72 (K): CA 59.271 59.271 59.155 0.116 RESID 72 (K): CB 31.786 31.786 32.492 -0.706 RESID 72 (K): H 8.108 8.108 7.921 0.187 RESID 73 (S): N 116.976 116.976 116.120 0.856 RESID 73 (S): HA 3.957 3.957 4.003 -0.046 RESID 73 (S): C 176.394 176.394 176.150 0.244 RESID 73 (S): CA 62.753 62.753 61.668 1.085 RESID 73 (S): CB 60.718 60.718 62.341 -1.623 RESID 73 (S): H 8.057 8.057 7.876 0.181 RESID 74 (L): N 123.741 123.741 122.417 1.324 RESID 74 (L): HA 3.831 3.831 3.689 0.142 RESID 74 (L): C 176.704 176.704 178.179 -1.475 RESID 74 (L): CA 58.545 58.545 58.042 0.502 RESID 74 (L): CB 41.862 41.862 41.595 0.267 RESID 74 (L): H 8.341 8.341 7.834 0.507 RESID 75 (S): N 113.508 113.508 113.174 0.334 RESID 75 (S): HA 4.277 4.277 4.278 -0.001 RESID 75 (S): C 177.668 177.668 176.183 1.485 RESID 75 (S): CA 61.926 61.926 61.397 0.529 RESID 75 (S): CB 62.702 62.702 63.056 -0.354 RESID 75 (S): H 8.055 8.055 7.792 0.263 RESID 76 (E): N 119.999 119.999 119.437 0.562 RESID 76 (E): HA 4.041 4.041 4.222 -0.181 RESID 76 (E): C 178.836 178.836 178.900 -0.064 RESID 76 (E): CA 58.928 58.928 58.433 0.495 RESID 76 (E): CB 29.684 29.684 29.671 0.013 RESID 76 (E): H 7.874 7.874 7.484 0.390 RESID 77 (A): N 123.551 123.551 123.744 -0.193 RESID 77 (A): HA 4.242 4.242 4.172 0.070 RESID 77 (A): C 180.005 180.005 179.992 0.013 RESID 77 (A): CA 55.031 55.031 54.631 0.400 RESID 77 (A): CB 18.237 18.237 18.477 -0.240 RESID 77 (A): H 8.043 8.043 7.679 0.364 RESID 78 (Y): N 116.371 116.371 117.090 -0.719 RESID 78 (Y): HA 4.418 4.418 4.223 0.195 RESID 78 (Y): C 178.901 178.901 178.180 0.721 RESID 78 (Y): CA 60.302 60.302 59.800 0.502 RESID 78 (Y): CB 37.416 37.416 37.098 0.318 RESID 78 (Y): H 8.699 8.699 8.276 0.423 RESID 79 (Q): N 116.649 116.649 118.551 -1.902 RESID 79 (Q): HA 4.212 4.212 4.059 0.153 RESID 79 (Q): C 177.778 177.778 177.785 -0.007 RESID 79 (Q): CA 57.922 57.922 58.667 -0.745 RESID 79 (Q): CB 28.659 28.659 28.513 0.146 RESID 79 (Q): H 7.667 7.667 7.707 -0.040 RESID 80 (K): N 118.855 118.855 117.778 1.077 RESID 80 (K): HA 4.293 4.293 4.207 0.086 RESID 80 (K): C 178.038 178.038 178.451 -0.413 RESID 80 (K): CA 57.474 57.474 58.028 -0.554 RESID 80 (K): CB 32.816 32.816 32.129 0.687 RESID 80 (K): H 7.766 7.766 7.652 0.114 RESID 81 (V): N 117.863 117.863 119.148 -1.285 RESID 81 (V): HA 4.076 4.076 4.093 -0.017 RESID 81 (V): C 176.805 176.805 177.560 -0.755 RESID 81 (V): CA 63.409 63.409 64.620 -1.211 RESID 81 (V): CB 32.423 32.423 32.321 0.102 RESID 81 (V): H 7.821 7.821 7.437 0.384 RESID 82 (E): N 122.552 122.552 120.456 2.096 RESID 82 (E): HA 4.277 4.277 4.357 -0.080 RESID 82 (E): C 177.559 177.559 176.277 1.282 RESID 82 (E): CA 57.300 57.300 55.879 1.421 RESID 82 (E): CB 29.927 29.927 27.668 2.259 RESID 82 (E): H 8.329 8.329 8.222 0.107 RESID 83 (G): N 109.040 109.040 111.363 -2.323 RESID 83 (G): C 174.590 174.590 173.918 0.672 RESID 83 (G): CA 45.530 45.530 45.487 0.043 RESID 83 (G): H 8.309 8.309 8.045 0.264 RESID 84 (S): N 115.258 115.258 116.826 -1.568 RESID 84 (S): HA 4.495 4.495 4.583 -0.088 RESID 84 (S): C 175.217 175.217 174.076 1.141 RESID 84 (S): CA 58.580 58.580 57.721 0.859 RESID 84 (S): CB 63.827 63.827 65.824 -1.997 RESID 84 (S): H 8.180 8.180 7.887 0.293 RESID 85 (G): N 110.681 110.681 111.223 -0.542 RESID 85 (G): C 174.063 174.063 173.224 0.839 RESID 85 (G): CA 45.395 45.395 44.616 0.779 RESID 85 (G): H 8.472 8.472 8.183 0.289 RESID 86 (D): N 120.537 120.537 122.261 -1.724 RESID 86 (D): HA 4.597 4.597 4.685 -0.088 RESID 86 (D): C 176.761 176.761 176.392 0.369 RESID 86 (D): CA 54.451 54.451 53.877 0.574 RESID 86 (D): CB 41.069 41.069 41.439 -0.370 RESID 86 (D): H 8.272 8.272 8.423 -0.151 RESID 87 (K): N 121.608 121.608 126.357 -4.749 RESID 87 (K): HA 4.246 4.246 4.584 -0.338 RESID 87 (K): C 177.342 177.342 176.262 1.080 RESID 87 (K): CA 56.545 56.545 55.607 0.938 RESID 87 (K): CB 32.302 32.302 32.891 -0.589 RESID 87 (K): H 8.344 8.344 8.570 -0.226 RESID 88 (G): N 108.711 108.711 108.888 -0.177 RESID 88 (G): C 174.216 174.216 174.991 -0.775 RESID 88 (G): CA 45.339 45.339 45.285 0.054 RESID 88 (G): H 8.449 8.449 7.905 0.544 RESID 89 (K): N 120.508 120.508 123.625 -3.117 RESID 89 (K): HA 4.266 4.266 4.244 0.022 RESID 89 (K): C 176.464 176.464 175.789 0.675 RESID 89 (K): CA 56.214 56.214 55.110 1.104 RESID 89 (K): CB 32.824 32.824 30.958 1.866 RESID 89 (K): H 7.958 7.958 8.241 -0.283 RESID 90 (I): N 121.127 121.127 120.953 0.174 RESID 90 (I): HA 4.091 4.091 4.272 -0.181 RESID 90 (I): C 175.896 175.896 175.214 0.682 RESID 90 (I): CA 61.022 61.022 61.333 -0.311 RESID 90 (I): CB 38.488 38.488 37.782 0.706 RESID 90 (I): H 8.005 8.005 7.463 0.542 RESID 91 (F): N 123.843 123.843 126.281 -2.438 RESID 91 (F): HA 4.615 4.615 4.786 -0.171 RESID 91 (F): C 175.327 175.327 175.870 -0.543 RESID 91 (F): CA 57.565 57.565 56.869 0.696 RESID 91 (F): CB 39.457 39.457 40.578 -1.121 RESID 91 (F): H 8.283 8.283 8.534 -0.251 RESID 92 (Q): N 122.349 122.349 121.723 0.626 RESID 92 (Q): HA 4.296 4.296 4.356 -0.060 RESID 92 (Q): C 175.338 175.338 175.533 -0.195 RESID 92 (Q): CA 55.492 55.492 55.695 -0.203 RESID 92 (Q): CB 29.708 29.708 29.321 0.387 RESID 92 (Q): H 8.212 8.212 8.544 -0.332 RESID 93 (K): N 123.137 123.137 121.120 2.017 RESID 93 (K): HA 4.250 4.250 4.337 -0.087 RESID 93 (K): C 176.492 176.492 176.043 0.449 RESID 93 (K): CA 56.272 56.272 56.062 0.210 RESID 93 (K): CB 33.055 33.055 33.234 -0.179 RESID 93 (K): H 8.364 8.364 8.592 -0.228 RESID 94 (E): N 122.671 122.671 119.223 3.448 RESID 94 (E): HA 4.246 4.246 4.447 -0.201 RESID 94 (E): C 177.008 177.008 175.392 1.616 RESID 94 (E): CA 56.848 56.848 56.447 0.401 RESID 94 (E): CB 30.054 30.054 30.741 -0.687 RESID 94 (E): H 8.571 8.571 8.517 0.054 RESID 95 (G): N 110.337 110.337 113.330 -2.993 RESID 95 (G): C 174.070 174.070 174.176 -0.106 RESID 95 (G): CA 45.191 45.191 44.789 0.402 RESID 95 (G): H 8.490 8.490 8.459 0.031 RESID 96 (E): N 120.183 120.183 124.316 -4.133 RESID 96 (E): HA 4.339 4.339 4.411 -0.072 RESID 96 (E): C 176.463 176.463 176.594 -0.131 RESID 96 (E): CA 56.204 56.204 55.789 0.415 RESID 96 (E): CB 30.433 30.433 30.681 -0.248 RESID 96 (E): H 8.142 8.142 8.650 -0.508 RESID 97 (S): N 116.979 116.979 118.663 -1.684 RESID 97 (S): HA 4.472 4.472 4.414 0.058 RESID 97 (S): C 174.162 174.162 174.884 -0.722 RESID 97 (S): CA 58.070 58.070 58.372 -0.302 RESID 97 (S): CB 63.710 63.710 62.995 0.715 RESID 97 (S): H 8.381 8.381 8.639 -0.258 RESID 98 (I): N 122.626 122.626 123.386 -0.760 RESID 98 (I): HA 4.201 4.201 4.230 -0.029 RESID 98 (I): C 175.921 175.921 175.601 0.320 RESID 98 (I): CA 60.947 60.947 61.262 -0.315 RESID 98 (I): CB 38.616 38.616 38.312 0.304 RESID 98 (I): H 8.216 8.216 8.436 -0.220 RESID 99 (L): N 126.765 126.765 123.405 3.360 RESID 99 (L): HA 4.399 4.399 4.995 -0.596 RESID 99 (L): C 176.093 176.093 176.295 -0.202 RESID 99 (L): CA 54.853 54.853 53.854 0.999 RESID 99 (L): CB 42.135 42.135 44.343 -2.208 RESID 99 (L): H 8.326 8.326 8.772 -0.446 N HA C CA CB H RESID 3 (S): -1.351 -0.010 -0.936 0.041 -0.158 0.153 RESID 4 (P): ----- 0.237 0.729 0.867 -0.214 ----- RESID 5 (D): -3.087 0.061 0.616 -1.206 0.564 -0.543 RESID 6 (E): 1.456 0.143 0.431 -0.721 0.056 0.102 RESID 7 (N): 1.875 0.123 -0.778 -0.590 -1.094 0.912 RESID 8 (I): -0.892 0.113 ----- 0.628 -0.148 0.613 RESID 9 (A): 0.368 -0.062 1.167 0.345 -0.674 -0.229 RESID 10 (K): -0.523 -0.019 1.051 0.137 -0.524 0.110 RESID 11 (F): 3.382 0.397 0.044 0.257 0.759 0.427 RESID 12 (E): 2.443 0.016 0.712 0.359 0.282 0.850 RESID 13 (K): 0.370 0.035 0.355 -0.060 -0.337 0.070 RESID 14 (A): 2.137 -0.002 1.080 0.156 -0.438 0.391 RESID 15 (Y): ----- -0.344 -1.373 1.359 -0.685 0.633 RESID 16 (K): 0.672 0.217 0.310 0.042 0.424 0.189 RESID 17 (K): -0.328 0.113 ----- -1.294 -0.610 0.551 RESID 18 (A): -0.056 0.325 0.127 -0.919 0.691 -0.118 RESID 19 (E): 2.110 0.380 1.360 0.329 0.671 0.832 RESID 20 (E): 2.243 -0.068 -0.653 0.683 -0.128 0.332 RESID 21 (L): -0.157 0.024 -0.069 -0.465 -0.583 -0.177 RESID 22 (N): 2.559 -0.087 -0.100 0.337 -0.336 0.324 RESID 23 (Q): -0.089 0.057 0.320 -0.982 0.004 0.321 RESID 24 (G): 1.288 ----- 0.068 0.396 ----- 0.266 RESID 25 (E): -0.119 -0.106 -1.701 0.917 -0.111 0.739 RESID 26 (L): ----- 0.131 1.196 -0.470 -0.818 -0.473 RESID 27 (M): 3.222 -0.388 ----- 0.147 2.231 -0.154 RESID 28 (G): -0.538 ----- -0.916 1.253 ----- 0.692 RESID 29 (R): -1.458 -0.013 -0.534 0.674 0.213 0.161 RESID 30 (A): -1.668 0.156 0.000 0.745 0.013 -0.157 RESID 31 (L): -2.320 0.169 -0.637 0.549 0.795 0.627 RESID 32 (Y): -1.589 -0.252 -1.293 0.028 0.020 -0.054 RESID 33 (N): -0.565 -0.226 0.600 0.097 -1.916 0.162 RESID 34 (I): 0.840 -0.366 0.284 0.906 0.692 -0.144 RESID 35 (G): -0.777 ----- -0.629 1.836 ----- 0.152 RESID 36 (L): -1.432 0.074 1.552 0.291 0.141 0.193 RESID 37 (E): 0.885 0.064 0.164 -0.604 0.831 -0.288 RESID 38 (K): 0.150 -0.139 0.268 -0.493 -1.161 0.480 RESID 39 (N): 0.871 -0.296 1.816 0.375 -0.043 0.205 RESID 40 (K): 1.943 -0.027 -0.389 0.883 0.015 0.196 RESID 41 (M): -0.778 0.154 -0.909 -1.020 0.871 -0.326 RESID 42 (G): 2.030 ----- -0.171 0.097 ----- 0.503 RESID 43 (K): 1.740 0.285 0.269 -1.245 -1.046 0.086 RESID 44 (V): -0.576 -0.054 -0.182 -0.323 0.101 -0.436 RESID 45 (K): -0.664 -0.012 0.782 -0.004 -0.398 -0.128 RESID 46 (E): -0.567 -0.167 -0.233 0.387 0.124 0.092 RESID 47 (A): -0.985 -0.254 -1.112 0.788 0.030 0.621 RESID 48 (I): -2.464 -0.167 -1.235 0.590 0.600 0.079 RESID 49 (E): -2.603 0.062 0.636 -0.099 -0.184 -0.343 RESID 50 (Y): -1.211 -0.387 0.126 3.035 -0.759 -0.125 RESID 51 (F): 1.574 0.263 0.652 -1.308 -0.336 0.786 RESID 52 (L): -0.605 0.130 1.212 -0.094 0.646 0.377 RESID 53 (R): 0.384 -0.106 0.510 -0.046 1.441 -0.450 RESID 54 (A): -0.921 -0.336 -1.421 -0.347 -0.738 0.661 RESID 55 (K): -1.625 -0.374 -1.700 0.984 0.204 0.486 RESID 56 (K): -2.786 0.025 0.914 0.306 -0.112 -0.124 RESID 57 (V): 0.755 0.170 0.094 -0.413 -0.242 -0.347 RESID 58 (F): 0.333 0.440 1.232 -2.142 -0.428 0.998 RESID 59 (D): 0.383 0.006 1.492 -0.011 -1.216 0.692 RESID 60 (A): 2.778 0.007 0.201 0.436 -0.642 -0.129 RESID 61 (E): -1.377 0.177 -0.423 -1.354 -0.127 0.192 RESID 62 (H): 1.526 -0.086 0.078 -0.098 -1.135 0.192 RESID 63 (D): -1.136 0.028 -0.457 -1.513 -1.313 0.331 RESID 64 (T): -2.090 -0.135 1.423 -0.435 -0.522 -0.419 RESID 65 (D): 1.525 0.058 -0.036 -0.699 1.020 0.229 RESID 66 (G): 3.273 ----- 0.875 0.359 ----- 0.064 RESID 67 (A): -1.733 -0.103 -0.168 1.328 0.051 0.658 RESID 68 (R): 0.638 -0.024 0.442 0.118 -0.269 -0.043 RESID 69 (R): 0.710 -0.022 0.853 -0.170 -0.450 0.180 RESID 70 (A): 0.136 -0.350 -1.031 0.667 -1.063 0.279 RESID 71 (A): -1.209 -0.058 0.835 0.217 -0.080 0.716 RESID 72 (K): 2.618 0.098 0.631 0.116 -0.706 0.187 RESID 73 (S): 0.856 -0.046 0.244 1.085 -1.623 0.181 RESID 74 (L): 1.324 0.142 -1.475 0.502 0.267 0.507 RESID 75 (S): 0.334 -0.001 1.485 0.529 -0.354 0.263 RESID 76 (E): 0.562 -0.181 -0.064 0.495 0.013 0.390 RESID 77 (A): -0.193 0.070 0.013 0.400 -0.240 0.364 RESID 78 (Y): -0.719 0.195 0.721 0.502 0.318 0.423 RESID 79 (Q): -1.902 0.153 -0.007 -0.745 0.146 -0.040 RESID 80 (K): 1.077 0.086 -0.413 -0.554 0.687 0.114 RESID 81 (V): -1.285 -0.017 -0.755 -1.211 0.102 0.384 RESID 82 (E): 2.096 -0.080 1.282 1.421 2.259 0.107 RESID 83 (G): -2.323 ----- 0.672 0.043 ----- 0.264 RESID 84 (S): -1.568 -0.088 1.141 0.859 -1.997 0.293 RESID 85 (G): -0.542 ----- 0.839 0.779 ----- 0.289 RESID 86 (D): -1.724 -0.088 0.369 0.574 -0.370 -0.151 RESID 87 (K): -4.749 -0.338 1.080 0.938 -0.589 -0.226 RESID 88 (G): -0.177 ----- -0.775 0.054 ----- 0.544 RESID 89 (K): -3.117 0.022 0.675 1.104 1.866 -0.283 RESID 90 (I): 0.174 -0.181 0.682 -0.311 0.706 0.542 RESID 91 (F): -2.438 -0.171 -0.543 0.696 -1.121 -0.251 RESID 92 (Q): 0.626 -0.060 -0.195 -0.203 0.387 -0.332 RESID 93 (K): 2.017 -0.087 0.449 0.210 -0.179 -0.228 RESID 94 (E): 3.448 -0.201 1.616 0.401 -0.687 0.054 RESID 95 (G): -2.993 ----- -0.106 0.402 ----- 0.031 RESID 96 (E): -4.133 -0.072 -0.131 0.415 -0.248 -0.508 RESID 97 (S): -1.684 0.058 -0.722 -0.302 0.715 -0.258 RESID 98 (I): -0.760 -0.029 0.320 -0.315 0.304 -0.220 RESID 99 (L): 3.360 -0.596 -0.202 0.999 -2.208 -0.446 DATA CS_STAT_INFO N RMS: 1.768 ppm Count: 94 Average Difference: 0.058 +/- 1.777 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 108 Average Difference: 0.031 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 95 Average Difference: -0.154 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 0.796 ppm Count: 98 Average Difference: -0.129 +/- 0.790 ppm DATA CS_STAT_INFO CB RMS: 0.807 ppm Count: 88 Average Difference: 0.115 +/- 0.804 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 96 Average Difference: -0.163 +/- 0.368 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 174.549 -0.658 RESID 2 (G): CA 44.831 44.831 45.090 -0.259 RESID 3 (S): N 117.545 117.545 116.657 0.888 RESID 3 (S): HA 4.799 4.799 4.594 0.205 RESID 3 (S): C 173.162 173.162 174.813 -1.651 RESID 3 (S): CA 56.530 56.530 56.309 0.221 RESID 3 (S): CB 63.002 63.002 64.010 -1.008 RESID 3 (S): H 8.428 8.428 7.805 0.623 RESID 4 (P): HA 4.644 4.644 4.525 0.119 RESID 4 (P): C 178.093 178.093 178.346 -0.253 RESID 4 (P): CA 65.378 65.378 65.373 0.006 RESID 4 (P): CB 31.965 31.965 31.632 0.333 RESID 5 (D): N 115.270 115.270 116.277 -1.007 RESID 5 (D): HA 4.353 4.353 4.275 0.078 RESID 5 (D): C 178.915 178.915 178.569 0.346 RESID 5 (D): CA 56.796 56.796 57.825 -1.029 RESID 5 (D): CB 40.690 40.690 39.394 1.296 RESID 5 (D): H 8.233 8.233 8.895 -0.662 RESID 6 (E): N 121.390 121.390 120.577 0.813 RESID 6 (E): HA 4.027 4.027 3.963 0.064 RESID 6 (E): C 178.836 178.836 178.779 0.057 RESID 6 (E): CA 58.594 58.594 59.094 -0.500 RESID 6 (E): CB 29.641 29.641 29.636 0.006 RESID 6 (E): H 7.770 7.770 7.674 0.096 RESID 7 (N): N 119.966 119.966 118.332 1.634 RESID 7 (N): HA 4.155 4.155 4.065 0.090 RESID 7 (N): C 176.723 176.723 177.545 -0.822 RESID 7 (N): CA 55.007 55.007 55.620 -0.613 RESID 7 (N): CB 36.627 36.627 37.932 -1.305 RESID 7 (N): H 8.378 8.378 7.914 0.464 RESID 8 (I): N 119.915 119.915 121.212 -1.297 RESID 8 (I): HA 3.608 3.608 3.574 0.034 RESID 8 (I): CA 66.495 66.495 65.925 0.570 RESID 8 (I): CB 37.558 37.558 37.696 -0.138 RESID 8 (I): H 8.626 8.626 8.374 0.252 RESID 9 (A): N 121.268 121.268 120.499 0.769 RESID 9 (A): HA 4.235 4.235 3.937 0.298 RESID 9 (A): C 180.624 180.624 179.375 1.249 RESID 9 (A): CA 54.922 54.922 55.111 -0.189 RESID 9 (A): CB 17.710 17.710 17.916 -0.206 RESID 9 (A): H 7.597 7.597 7.790 -0.193 RESID 10 (K): N 118.798 118.798 119.146 -0.348 RESID 10 (K): HA 4.011 4.011 4.034 -0.023 RESID 10 (K): C 180.034 180.034 178.910 1.124 RESID 10 (K): CA 59.264 59.264 59.015 0.249 RESID 10 (K): CB 31.744 31.744 32.279 -0.535 RESID 10 (K): H 7.569 7.569 7.407 0.162 RESID 11 (F): N 121.394 121.394 118.223 3.171 RESID 11 (F): HA 4.728 4.728 4.404 0.324 RESID 11 (F): C 178.445 178.445 178.537 -0.092 RESID 11 (F): CA 59.549 59.549 59.334 0.215 RESID 11 (F): CB 39.001 39.001 38.102 0.899 RESID 11 (F): H 8.347 8.347 7.890 0.457 RESID 12 (E): N 121.864 121.864 119.697 2.167 RESID 12 (E): HA 4.127 4.127 4.147 -0.020 RESID 12 (E): C 179.600 179.600 178.944 0.656 RESID 12 (E): CA 59.803 59.803 59.633 0.170 RESID 12 (E): CB 29.488 29.488 28.983 0.505 RESID 12 (E): H 9.184 9.184 8.557 0.627 RESID 13 (K): N 120.472 120.472 120.258 0.214 RESID 13 (K): HA 4.127 4.127 4.171 -0.044 RESID 13 (K): C 179.120 179.120 178.769 0.351 RESID 13 (K): CA 59.308 59.308 59.196 0.112 RESID 13 (K): CB 32.147 32.147 32.473 -0.326 RESID 13 (K): H 7.800 7.800 7.681 0.119 RESID 14 (A): N 122.753 122.753 121.127 1.626 RESID 14 (A): HA 4.205 4.205 4.196 0.009 RESID 14 (A): C 180.640 180.640 179.672 0.968 RESID 14 (A): CA 54.756 54.756 54.775 -0.019 RESID 14 (A): CB 17.913 17.913 18.253 -0.340 RESID 14 (A): H 8.001 8.001 8.183 -0.182 RESID 15 (Y): HA 3.850 3.850 4.223 -0.373 RESID 15 (Y): C 175.898 175.898 177.365 -1.467 RESID 15 (Y): CA 62.008 62.008 61.181 0.827 RESID 15 (Y): CB 37.756 37.756 38.680 -0.924 RESID 15 (Y): H 8.906 8.906 7.895 1.011 RESID 16 (K): N 119.082 119.082 118.516 0.566 RESID 16 (K): HA 3.985 3.985 3.919 0.066 RESID 16 (K): C 179.068 179.068 179.112 -0.044 RESID 16 (K): CA 58.622 58.622 58.749 -0.127 RESID 16 (K): CB 32.131 32.131 31.997 0.134 RESID 16 (K): H 8.059 8.059 8.137 -0.078 RESID 17 (K): N 119.708 119.708 119.880 -0.172 RESID 17 (K): HA 4.142 4.142 4.144 -0.002 RESID 17 (K): CA 57.951 57.951 58.039 -0.088 RESID 17 (K): CB 31.802 31.802 31.955 -0.153 RESID 17 (K): H 7.900 7.900 7.879 0.021 RESID 18 (A): N 120.860 120.860 122.101 -1.241 RESID 18 (A): HA 4.329 4.329 4.014 0.315 RESID 18 (A): C 179.572 179.572 179.230 0.342 RESID 18 (A): CA 54.110 54.110 55.297 -1.187 RESID 18 (A): CB 18.782 18.782 18.069 0.713 RESID 18 (A): H 7.854 7.854 7.797 0.057 RESID 19 (E): N 120.904 120.904 118.448 2.456 RESID 19 (E): HA 4.240 4.240 3.883 0.357 RESID 19 (E): C 180.268 180.268 178.617 1.651 RESID 19 (E): CA 59.147 59.147 58.543 0.604 RESID 19 (E): CB 29.889 29.889 29.643 0.246 RESID 19 (E): H 8.690 8.690 7.953 0.737 RESID 20 (E): N 120.868 120.868 119.825 1.043 RESID 20 (E): HA 4.024 4.024 4.078 -0.054 RESID 20 (E): C 177.975 177.975 178.452 -0.477 RESID 20 (E): CA 58.935 58.935 58.668 0.267 RESID 20 (E): CB 29.549 29.549 29.551 -0.002 RESID 20 (E): H 7.898 7.898 7.610 0.288 RESID 21 (L): N 116.701 116.701 118.237 -1.536 RESID 21 (L): HA 4.351 4.351 4.230 0.121 RESID 21 (L): C 176.199 176.199 176.567 -0.368 RESID 21 (L): CA 54.158 54.158 54.939 -0.781 RESID 21 (L): CB 41.776 41.776 42.234 -0.458 RESID 21 (L): H 7.393 7.393 7.915 -0.522 RESID 22 (N): N 118.557 118.557 116.275 2.282 RESID 22 (N): HA 4.278 4.278 4.357 -0.079 RESID 22 (N): C 174.436 174.436 174.011 0.425 RESID 22 (N): CA 54.104 54.104 53.962 0.142 RESID 22 (N): CB 37.364 37.364 37.608 -0.244 RESID 22 (N): H 7.994 7.994 7.468 0.526 RESID 23 (Q): N 118.344 118.344 118.086 0.258 RESID 23 (Q): HA 4.557 4.557 4.708 -0.151 RESID 23 (Q): C 176.685 176.685 175.990 0.695 RESID 23 (Q): CA 53.983 53.983 54.470 -0.487 RESID 23 (Q): CB 27.770 27.770 30.020 -2.250 RESID 23 (Q): H 8.378 8.378 7.974 0.404 RESID 24 (G): N 113.071 113.071 113.606 -0.535 RESID 24 (G): C 175.286 175.286 175.274 0.012 RESID 24 (G): CA 47.823 47.823 46.962 0.861 RESID 24 (G): H 8.468 8.468 8.930 -0.462 RESID 25 (E): N 120.717 120.717 122.383 -1.666 RESID 25 (E): HA 4.124 4.124 4.165 -0.041 RESID 25 (E): C 176.495 176.495 178.661 -2.166 RESID 25 (E): CA 59.621 59.621 58.949 0.672 RESID 25 (E): CB 28.636 28.636 29.064 -0.428 RESID 25 (E): H 9.067 9.067 8.020 1.047 RESID 26 (L): HA 4.222 4.222 4.170 0.052 RESID 26 (L): C 180.590 180.590 179.110 1.480 RESID 26 (L): CA 56.882 56.882 57.139 -0.257 RESID 26 (L): CB 41.231 41.231 42.065 -0.834 RESID 26 (L): H 7.165 7.165 7.449 -0.284 RESID 27 (M): N 121.053 121.053 118.236 2.817 RESID 27 (M): HA 3.932 3.932 4.119 -0.187 RESID 27 (M): CA 59.980 59.980 59.748 0.232 RESID 27 (M): CB 34.537 34.537 32.221 2.316 RESID 27 (M): H 8.203 8.203 8.033 0.170 RESID 28 (G): N 106.038 106.038 105.952 0.086 RESID 28 (G): C 174.900 174.900 175.548 -0.648 RESID 28 (G): CA 47.672 47.672 46.438 1.234 RESID 28 (G): H 8.527 8.527 8.371 0.156 RESID 29 (R): N 120.201 120.201 122.070 -1.869 RESID 29 (R): HA 4.195 4.195 4.229 -0.034 RESID 29 (R): C 178.065 178.065 178.603 -0.538 RESID 29 (R): CA 59.974 59.974 59.641 0.333 RESID 29 (R): CB 30.416 30.416 30.244 0.172 RESID 29 (R): H 8.224 8.224 7.587 0.637 RESID 30 (A): N 121.394 121.394 122.746 -1.352 RESID 30 (A): HA 4.197 4.197 4.102 0.095 RESID 30 (A): C 179.433 179.433 179.749 -0.316 RESID 30 (A): CA 55.838 55.838 55.208 0.630 RESID 30 (A): CB 18.269 18.269 18.310 -0.041 RESID 30 (A): H 7.876 7.876 8.092 -0.216 RESID 31 (L): N 116.122 116.122 118.275 -2.153 RESID 31 (L): HA 4.003 4.003 3.835 0.168 RESID 31 (L): C 178.416 178.416 179.138 -0.722 RESID 31 (L): CA 57.921 57.921 57.540 0.381 RESID 31 (L): CB 42.463 42.463 41.733 0.730 RESID 31 (L): H 8.084 8.084 7.642 0.442 RESID 32 (Y): N 119.225 119.225 120.383 -1.158 RESID 32 (Y): HA 4.063 4.063 4.359 -0.296 RESID 32 (Y): C 176.310 176.310 177.758 -1.448 RESID 32 (Y): CA 61.992 61.992 61.273 0.719 RESID 32 (Y): CB 38.659 38.659 38.437 0.222 RESID 32 (Y): H 8.562 8.562 8.499 0.063 RESID 33 (N): N 116.880 116.880 117.197 -0.317 RESID 33 (N): HA 4.068 4.068 4.054 0.014 RESID 33 (N): C 178.353 178.353 177.601 0.752 RESID 33 (N): CA 55.858 55.858 56.498 -0.640 RESID 33 (N): CB 35.968 35.968 37.837 -1.869 RESID 33 (N): H 8.213 8.213 7.961 0.252 RESID 34 (I): N 121.401 121.401 119.836 1.565 RESID 34 (I): HA 3.300 3.300 3.736 -0.436 RESID 34 (I): C 177.867 177.867 177.659 0.208 RESID 34 (I): CA 66.528 66.528 65.240 1.288 RESID 34 (I): CB 37.839 37.839 37.063 0.776 RESID 34 (I): H 8.087 8.087 7.848 0.239 RESID 35 (G): N 107.275 107.275 108.179 -0.904 RESID 35 (G): C 175.048 175.048 175.743 -0.695 RESID 35 (G): CA 48.547 48.547 46.822 1.725 RESID 35 (G): H 7.922 7.922 7.848 0.074 RESID 36 (L): N 120.414 120.414 122.030 -1.616 RESID 36 (L): HA 4.048 4.048 4.068 -0.020 RESID 36 (L): C 180.804 180.804 179.171 1.633 RESID 36 (L): CA 58.063 58.063 57.492 0.571 RESID 36 (L): CB 41.701 41.701 41.476 0.225 RESID 36 (L): H 8.177 8.177 7.740 0.437 RESID 37 (E): N 120.083 120.083 119.353 0.730 RESID 37 (E): HA 4.075 4.075 4.038 0.037 RESID 37 (E): C 179.517 179.517 179.262 0.255 RESID 37 (E): CA 58.603 58.603 59.290 -0.687 RESID 37 (E): CB 29.799 29.799 29.017 0.782 RESID 37 (E): H 7.750 7.750 7.736 0.014 RESID 38 (K): N 118.263 118.263 118.725 -0.462 RESID 38 (K): HA 3.862 3.862 4.063 -0.201 RESID 38 (K): C 179.253 179.253 178.716 0.537 RESID 38 (K): CA 57.937 57.937 58.700 -0.763 RESID 38 (K): CB 30.769 30.769 32.158 -1.389 RESID 38 (K): H 8.550 8.550 7.872 0.678 RESID 39 (N): N 118.329 118.329 117.238 1.091 RESID 39 (N): HA 4.193 4.193 4.495 -0.302 RESID 39 (N): C 179.428 179.428 178.071 1.357 RESID 39 (N): CA 56.177 56.177 55.898 0.279 RESID 39 (N): CB 38.478 38.478 38.606 -0.128 RESID 39 (N): H 8.294 8.294 8.094 0.200 RESID 40 (K): N 121.176 121.176 118.917 2.259 RESID 40 (K): HA 4.047 4.047 4.243 -0.196 RESID 40 (K): C 178.229 178.229 178.070 0.159 RESID 40 (K): CA 59.471 59.471 58.224 1.248 RESID 40 (K): CB 32.427 32.427 32.059 0.368 RESID 40 (K): H 7.912 7.912 7.580 0.332 RESID 41 (M): N 114.548 114.548 117.309 -2.761 RESID 41 (M): HA 4.512 4.512 4.413 0.099 RESID 41 (M): C 175.915 175.915 176.371 -0.456 RESID 41 (M): CA 55.529 55.529 56.038 -0.509 RESID 41 (M): CB 34.022 34.022 32.781 1.241 RESID 41 (M): H 7.389 7.389 7.509 -0.120 RESID 42 (G): N 107.409 107.409 106.281 1.128 RESID 42 (G): C 175.041 175.041 174.984 0.057 RESID 42 (G): CA 45.335 45.335 45.374 -0.039 RESID 42 (G): H 7.929 7.929 7.605 0.324 RESID 43 (K): N 124.326 124.326 122.592 1.734 RESID 43 (K): HA 4.684 4.684 4.457 0.228 RESID 43 (K): C 176.514 176.514 176.074 0.440 RESID 43 (K): CA 53.791 53.791 54.889 -1.098 RESID 43 (K): CB 30.065 30.065 31.426 -1.361 RESID 43 (K): H 8.040 8.040 7.871 0.169 RESID 44 (V): N 121.020 121.020 122.087 -1.067 RESID 44 (V): HA 3.580 3.580 3.703 -0.123 RESID 44 (V): C 177.096 177.096 177.479 -0.383 RESID 44 (V): CA 66.166 66.166 66.128 0.038 RESID 44 (V): CB 31.869 31.869 31.877 -0.008 RESID 44 (V): H 7.439 7.439 7.722 -0.283 RESID 45 (K): N 119.164 119.164 119.473 -0.309 RESID 45 (K): HA 3.950 3.950 3.881 0.069 RESID 45 (K): C 179.726 179.726 178.461 1.265 RESID 45 (K): CA 60.153 60.153 60.195 -0.042 RESID 45 (K): CB 31.446 31.446 31.618 -0.172 RESID 45 (K): H 8.427 8.427 8.704 -0.277 RESID 46 (E): N 118.446 118.446 119.301 -0.855 RESID 46 (E): HA 4.092 4.092 3.912 0.180 RESID 46 (E): C 178.490 178.490 178.350 0.140 RESID 46 (E): CA 59.327 59.327 59.270 0.057 RESID 46 (E): CB 29.764 29.764 28.889 0.875 RESID 46 (E): H 7.867 7.867 8.192 -0.325 RESID 47 (A): N 122.279 122.279 122.494 -0.215 RESID 47 (A): HA 3.513 3.513 3.771 -0.258 RESID 47 (A): C 178.065 178.065 179.097 -1.032 RESID 47 (A): CA 55.905 55.905 54.995 0.910 RESID 47 (A): CB 18.256 18.256 18.192 0.064 RESID 47 (A): H 8.315 8.315 7.863 0.452 RESID 48 (I): N 115.863 115.863 118.258 -2.395 RESID 48 (I): HA 3.401 3.401 3.496 -0.095 RESID 48 (I): C 176.808 176.808 177.991 -1.183 RESID 48 (I): CA 66.282 66.282 65.477 0.805 RESID 48 (I): CB 38.375 38.375 37.492 0.883 RESID 48 (I): H 8.077 8.077 7.805 0.272 RESID 49 (E): N 116.853 116.853 119.037 -2.184 RESID 49 (E): HA 3.920 3.920 3.830 0.090 RESID 49 (E): C 179.914 179.914 179.189 0.725 RESID 49 (E): CA 59.535 59.535 59.500 0.035 RESID 49 (E): CB 28.995 28.995 29.008 -0.013 RESID 49 (E): H 7.175 7.175 7.801 -0.626 RESID 50 (Y): N 117.578 117.578 119.023 -1.445 RESID 50 (Y): HA 3.774 3.774 4.160 -0.386 RESID 50 (Y): C 178.462 178.462 178.549 -0.087 RESID 50 (Y): CA 64.368 64.368 61.341 3.027 RESID 50 (Y): CB 37.345 37.345 38.020 -0.675 RESID 50 (Y): H 7.676 7.676 7.653 0.023 RESID 51 (F): N 119.480 119.480 117.668 1.812 RESID 51 (F): HA 4.711 4.711 4.470 0.241 RESID 51 (F): C 178.720 178.720 178.195 0.525 RESID 51 (F): CA 58.958 58.958 59.760 -0.802 RESID 51 (F): CB 37.771 37.771 37.970 -0.199 RESID 51 (F): H 9.013 9.013 8.097 0.916 RESID 52 (L): N 120.365 120.365 121.211 -0.846 RESID 52 (L): HA 4.093 4.093 3.940 0.153 RESID 52 (L): C 180.229 180.229 178.971 1.258 RESID 52 (L): CA 58.252 58.252 58.504 -0.252 RESID 52 (L): CB 42.160 42.160 41.552 0.608 RESID 52 (L): H 8.906 8.906 8.563 0.343 RESID 53 (R): N 119.294 119.294 118.690 0.604 RESID 53 (R): HA 3.929 3.929 3.991 -0.062 RESID 53 (R): C 179.087 179.087 178.581 0.506 RESID 53 (R): CA 59.580 59.580 59.636 -0.056 RESID 53 (R): CB 31.418 31.418 29.901 1.517 RESID 53 (R): H 7.846 7.846 8.151 -0.305 RESID 54 (A): N 121.351 121.351 122.238 -0.887 RESID 54 (A): HA 3.693 3.693 3.890 -0.197 RESID 54 (A): C 177.631 177.631 178.988 -1.357 RESID 54 (A): CA 55.115 55.115 55.470 -0.355 RESID 54 (A): CB 17.612 17.612 18.421 -0.809 RESID 54 (A): H 8.892 8.892 8.454 0.438 RESID 55 (K): N 117.135 117.135 118.949 -1.814 RESID 55 (K): HA 3.835 3.835 4.295 -0.460 RESID 55 (K): C 176.970 176.970 178.571 -1.601 RESID 55 (K): CA 60.725 60.725 59.784 0.941 RESID 55 (K): CB 32.602 32.602 32.394 0.208 RESID 55 (K): H 8.626 8.626 7.976 0.650 RESID 56 (K): N 116.695 116.695 119.933 -3.238 RESID 56 (K): HA 4.171 4.171 4.277 -0.106 RESID 56 (K): C 180.037 180.037 179.199 0.838 RESID 56 (K): CA 59.606 59.606 59.347 0.259 RESID 56 (K): CB 32.349 32.349 32.302 0.047 RESID 56 (K): H 7.652 7.652 7.922 -0.270 RESID 57 (V): N 120.809 120.809 119.140 1.669 RESID 57 (V): HA 3.753 3.753 3.618 0.135 RESID 57 (V): C 178.174 178.174 177.955 0.219 RESID 57 (V): CA 66.226 66.226 66.182 0.044 RESID 57 (V): CB 31.424 31.424 31.613 -0.189 RESID 57 (V): H 7.583 7.583 7.805 -0.222 RESID 58 (F): N 118.864 118.864 119.184 -0.320 RESID 58 (F): HA 4.521 4.521 4.106 0.415 RESID 58 (F): C 179.187 179.187 177.626 1.561 RESID 58 (F): CA 59.849 59.849 61.506 -1.657 RESID 58 (F): CB 37.753 37.753 37.938 -0.185 RESID 58 (F): H 8.871 8.871 7.877 0.994 RESID 59 (D): N 119.714 119.714 119.500 0.214 RESID 59 (D): HA 4.444 4.444 4.415 0.029 RESID 59 (D): C 180.066 180.066 178.499 1.567 RESID 59 (D): CA 57.201 57.201 57.530 -0.329 RESID 59 (D): CB 39.713 39.713 40.458 -0.745 RESID 59 (D): H 9.157 9.157 8.394 0.763 RESID 60 (A): N 124.290 124.290 121.666 2.624 RESID 60 (A): HA 4.087 4.087 3.975 0.112 RESID 60 (A): C 179.389 179.389 178.925 0.464 RESID 60 (A): CA 54.760 54.760 54.157 0.602 RESID 60 (A): CB 18.025 18.025 18.692 -0.667 RESID 60 (A): H 7.742 7.742 7.481 0.261 RESID 61 (E): N 114.493 114.493 115.940 -1.447 RESID 61 (E): HA 4.259 4.259 4.142 0.117 RESID 61 (E): C 175.970 175.970 176.296 -0.326 RESID 61 (E): CA 55.049 55.049 56.459 -1.410 RESID 61 (E): CB 29.724 29.724 30.001 -0.277 RESID 61 (E): H 7.908 7.908 7.806 0.102 RESID 62 (H): N 115.130 115.130 113.496 1.634 RESID 62 (H): HA 4.264 4.264 4.260 0.004 RESID 62 (H): C 173.916 173.916 173.924 -0.008 RESID 62 (H): CA 56.531 56.531 56.997 -0.466 RESID 62 (H): CB 26.039 26.039 27.091 -1.052 RESID 62 (H): H 7.830 7.830 7.462 0.368 RESID 63 (D): N 118.507 118.507 119.654 -1.147 RESID 63 (D): HA 4.854 4.854 4.889 -0.035 RESID 63 (D): C 176.143 176.143 176.325 -0.182 RESID 63 (D): CA 52.127 52.127 52.704 -0.577 RESID 63 (D): CB 40.068 40.068 41.087 -1.019 RESID 63 (D): H 8.521 8.521 8.121 0.400 RESID 64 (T): N 119.037 119.037 121.103 -2.066 RESID 64 (T): HA 3.869 3.869 4.002 -0.133 RESID 64 (T): C 176.814 176.814 175.430 1.384 RESID 64 (T): CA 65.198 65.198 65.041 0.157 RESID 64 (T): CB 68.315 68.315 68.859 -0.544 RESID 64 (T): H 7.907 7.907 8.288 -0.381 RESID 65 (D): N 122.892 122.892 121.090 1.802 RESID 65 (D): HA 4.287 4.287 4.272 0.015 RESID 65 (D): C 178.326 178.326 178.104 0.222 RESID 65 (D): CA 57.350 57.350 57.510 -0.160 RESID 65 (D): CB 41.121 41.121 40.460 0.661 RESID 65 (D): H 8.375 8.375 8.174 0.201 RESID 66 (G): N 109.334 109.334 106.059 3.275 RESID 66 (G): C 175.861 175.861 175.055 0.806 RESID 66 (G): CA 46.136 46.136 45.883 0.253 RESID 66 (G): H 8.234 8.234 7.852 0.382 RESID 67 (A): N 122.888 122.888 124.311 -1.423 RESID 67 (A): HA 3.892 3.892 3.988 -0.096 RESID 67 (A): C 179.384 179.384 179.377 0.007 RESID 67 (A): CA 55.960 55.960 54.471 1.489 RESID 67 (A): CB 18.611 18.611 18.536 0.075 RESID 67 (A): H 7.949 7.949 7.166 0.783 RESID 68 (R): N 118.221 118.221 117.784 0.437 RESID 68 (R): HA 3.993 3.993 4.027 -0.034 RESID 68 (R): C 179.355 179.355 178.949 0.406 RESID 68 (R): CA 59.234 59.234 59.115 0.119 RESID 68 (R): CB 29.799 29.799 30.018 -0.219 RESID 68 (R): H 7.917 7.917 7.936 -0.019 RESID 69 (R): N 120.551 120.551 119.531 1.020 RESID 69 (R): HA 3.923 3.923 3.907 0.016 RESID 69 (R): C 179.120 179.120 177.978 1.142 RESID 69 (R): CA 59.310 59.310 58.366 0.944 RESID 69 (R): CB 29.189 29.189 28.992 0.197 RESID 69 (R): H 7.749 7.749 7.657 0.092 RESID 70 (A): N 121.098 121.098 120.449 0.649 RESID 70 (A): HA 4.016 4.016 4.069 -0.053 RESID 70 (A): C 178.438 178.438 179.556 -1.118 RESID 70 (A): CA 55.536 55.536 54.614 0.922 RESID 70 (A): CB 17.216 17.216 18.259 -1.043 RESID 70 (A): H 8.245 8.245 7.651 0.594 RESID 71 (A): N 119.333 119.333 120.583 -1.250 RESID 71 (A): HA 4.047 4.047 4.169 -0.122 RESID 71 (A): C 180.219 180.219 179.352 0.867 RESID 71 (A): CA 55.083 55.083 54.769 0.314 RESID 71 (A): CB 18.198 18.198 18.336 -0.138 RESID 71 (A): H 8.565 8.565 7.938 0.627 RESID 72 (K): N 121.188 121.188 119.266 1.922 RESID 72 (K): HA 4.107 4.107 4.042 0.065 RESID 72 (K): C 179.155 179.155 178.471 0.684 RESID 72 (K): CA 59.271 59.271 59.359 -0.089 RESID 72 (K): CB 31.786 31.786 32.404 -0.618 RESID 72 (K): H 8.108 8.108 8.140 -0.032 RESID 73 (S): N 116.976 116.976 115.048 1.928 RESID 73 (S): HA 3.957 3.957 4.128 -0.171 RESID 73 (S): C 176.394 176.394 176.560 -0.166 RESID 73 (S): CA 62.753 62.753 60.701 2.052 RESID 73 (S): CB 60.718 60.718 62.437 -1.718 RESID 73 (S): H 8.057 8.057 7.626 0.431 RESID 74 (L): N 123.741 123.741 122.265 1.476 RESID 74 (L): HA 3.831 3.831 4.025 -0.194 RESID 74 (L): C 176.704 176.704 178.415 -1.711 RESID 74 (L): CA 58.545 58.545 58.082 0.463 RESID 74 (L): CB 41.862 41.862 41.917 -0.055 RESID 74 (L): H 8.341 8.341 8.029 0.312 RESID 75 (S): N 113.508 113.508 114.451 -0.943 RESID 75 (S): HA 4.277 4.277 4.241 0.036 RESID 75 (S): C 177.668 177.668 176.948 0.720 RESID 75 (S): CA 61.926 61.926 61.953 -0.027 RESID 75 (S): CB 62.702 62.702 62.888 -0.186 RESID 75 (S): H 8.055 8.055 7.955 0.100 RESID 76 (E): N 119.999 119.999 120.374 -0.375 RESID 76 (E): HA 4.041 4.041 4.059 -0.018 RESID 76 (E): C 178.836 178.836 178.901 -0.065 RESID 76 (E): CA 58.928 58.928 59.151 -0.223 RESID 76 (E): CB 29.684 29.684 29.406 0.278 RESID 76 (E): H 7.874 7.874 7.908 -0.034 RESID 77 (A): N 123.551 123.551 122.026 1.525 RESID 77 (A): HA 4.242 4.242 4.112 0.130 RESID 77 (A): C 180.005 180.005 179.840 0.165 RESID 77 (A): CA 55.031 55.031 54.782 0.249 RESID 77 (A): CB 18.237 18.237 18.355 -0.118 RESID 77 (A): H 8.043 8.043 7.780 0.263 RESID 78 (Y): N 116.371 116.371 116.933 -0.562 RESID 78 (Y): HA 4.418 4.418 4.146 0.272 RESID 78 (Y): C 178.901 178.901 178.606 0.295 RESID 78 (Y): CA 60.302 60.302 61.774 -1.472 RESID 78 (Y): CB 37.416 37.416 37.953 -0.537 RESID 78 (Y): H 8.699 8.699 8.516 0.183 RESID 79 (Q): N 116.649 116.649 118.964 -2.315 RESID 79 (Q): HA 4.212 4.212 4.105 0.107 RESID 79 (Q): C 177.778 177.778 178.198 -0.420 RESID 79 (Q): CA 57.922 57.922 59.099 -1.177 RESID 79 (Q): CB 28.659 28.659 28.343 0.316 RESID 79 (Q): H 7.667 7.667 7.987 -0.320 RESID 80 (K): N 118.855 118.855 118.530 0.325 RESID 80 (K): HA 4.293 4.293 4.172 0.121 RESID 80 (K): C 178.038 178.038 178.585 -0.547 RESID 80 (K): CA 57.474 57.474 58.883 -1.409 RESID 80 (K): CB 32.816 32.816 32.372 0.444 RESID 80 (K): H 7.766 7.766 7.655 0.111 RESID 81 (V): N 117.863 117.863 119.265 -1.402 RESID 81 (V): HA 4.076 4.076 3.956 0.120 RESID 81 (V): C 176.805 176.805 175.986 0.819 RESID 81 (V): CA 63.409 63.409 64.337 -0.928 RESID 81 (V): CB 32.423 32.423 32.478 -0.055 RESID 81 (V): H 7.821 7.821 7.635 0.186 RESID 82 (E): N 122.552 122.552 120.863 1.689 RESID 82 (E): HA 4.277 4.277 4.132 0.145 RESID 82 (E): C 177.559 177.559 177.130 0.429 RESID 82 (E): CA 57.300 57.300 57.927 -0.627 RESID 82 (E): CB 29.927 29.927 30.085 -0.159 RESID 82 (E): H 8.329 8.329 7.861 0.468 RESID 83 (G): N 109.040 109.040 113.204 -4.164 RESID 83 (G): C 174.590 174.590 174.311 0.279 RESID 83 (G): CA 45.530 45.530 45.096 0.434 RESID 83 (G): H 8.309 8.309 8.769 -0.460 RESID 84 (S): N 115.258 115.258 117.235 -1.977 RESID 84 (S): HA 4.495 4.495 4.203 0.292 RESID 84 (S): C 175.217 175.217 175.298 -0.081 RESID 84 (S): CA 58.580 58.580 59.858 -1.278 RESID 84 (S): CB 63.827 63.827 61.746 2.081 RESID 84 (S): H 8.180 8.180 8.132 0.048 RESID 85 (G): N 110.681 110.681 115.548 -4.867 RESID 85 (G): C 174.063 174.063 173.215 0.848 RESID 85 (G): CA 45.395 45.395 44.609 0.786 RESID 85 (G): H 8.472 8.472 8.071 0.401 RESID 86 (D): N 120.537 120.537 124.862 -4.325 RESID 86 (D): HA 4.597 4.597 4.756 -0.159 RESID 86 (D): C 176.761 176.761 176.442 0.319 RESID 86 (D): CA 54.451 54.451 53.876 0.575 RESID 86 (D): CB 41.069 41.069 40.327 0.742 RESID 86 (D): H 8.272 8.272 8.511 -0.239 RESID 87 (K): N 121.608 121.608 124.218 -2.610 RESID 87 (K): HA 4.246 4.246 4.479 -0.233 RESID 87 (K): C 177.342 177.342 176.321 1.021 RESID 87 (K): CA 56.545 56.545 56.344 0.200 RESID 87 (K): CB 32.302 32.302 33.217 -0.915 RESID 87 (K): H 8.344 8.344 8.715 -0.371 RESID 88 (G): N 108.711 108.711 107.105 1.606 RESID 88 (G): C 174.216 174.216 172.606 1.610 RESID 88 (G): CA 45.339 45.339 44.456 0.883 RESID 88 (G): H 8.449 8.449 7.463 0.986 RESID 89 (K): N 120.508 120.508 120.820 -0.312 RESID 89 (K): HA 4.266 4.266 4.228 0.038 RESID 89 (K): C 176.464 176.464 176.404 0.060 RESID 89 (K): CA 56.214 56.214 56.203 0.011 RESID 89 (K): CB 32.824 32.824 32.763 0.061 RESID 89 (K): H 7.958 7.958 8.187 -0.229 RESID 90 (I): N 121.127 121.127 125.575 -4.448 RESID 90 (I): HA 4.091 4.091 4.104 -0.013 RESID 90 (I): C 175.896 175.896 176.199 -0.303 RESID 90 (I): CA 61.022 61.022 61.575 -0.553 RESID 90 (I): CB 38.488 38.488 37.861 0.627 RESID 90 (I): H 8.005 8.005 8.321 -0.316 RESID 91 (F): N 123.843 123.843 127.648 -3.805 RESID 91 (F): HA 4.615 4.615 4.609 0.006 RESID 91 (F): C 175.327 175.327 175.708 -0.381 RESID 91 (F): CA 57.565 57.565 57.690 -0.124 RESID 91 (F): CB 39.457 39.457 39.800 -0.343 RESID 91 (F): H 8.283 8.283 8.570 -0.287 RESID 92 (Q): N 122.349 122.349 122.620 -0.271 RESID 92 (Q): HA 4.296 4.296 4.402 -0.106 RESID 92 (Q): C 175.338 175.338 175.846 -0.508 RESID 92 (Q): CA 55.492 55.492 55.653 -0.161 RESID 92 (Q): CB 29.708 29.708 29.577 0.131 RESID 92 (Q): H 8.212 8.212 8.480 -0.268 RESID 93 (K): N 123.137 123.137 125.447 -2.310 RESID 93 (K): HA 4.250 4.250 4.306 -0.056 RESID 93 (K): C 176.492 176.492 177.269 -0.777 RESID 93 (K): CA 56.272 56.272 56.627 -0.355 RESID 93 (K): CB 33.055 33.055 32.619 0.436 RESID 93 (K): H 8.364 8.364 8.496 -0.132 RESID 94 (E): N 122.671 122.671 122.319 0.352 RESID 94 (E): HA 4.246 4.246 4.195 0.051 RESID 94 (E): C 177.008 177.008 177.584 -0.576 RESID 94 (E): CA 56.848 56.848 57.705 -0.857 RESID 94 (E): CB 30.054 30.054 29.776 0.278 RESID 94 (E): H 8.571 8.571 8.624 -0.053 RESID 95 (G): N 110.337 110.337 108.000 2.337 RESID 95 (G): C 174.070 174.070 173.866 0.204 RESID 95 (G): CA 45.191 45.191 44.825 0.366 RESID 95 (G): H 8.490 8.490 8.089 0.401 RESID 96 (E): N 120.183 120.183 120.141 0.042 RESID 96 (E): HA 4.339 4.339 4.287 0.052 RESID 96 (E): C 176.463 176.463 176.003 0.460 RESID 96 (E): CA 56.204 56.204 56.048 0.156 RESID 96 (E): CB 30.433 30.433 30.118 0.315 RESID 96 (E): H 8.142 8.142 8.191 -0.049 RESID 97 (S): N 116.979 116.979 117.065 -0.086 RESID 97 (S): HA 4.472 4.472 4.503 -0.031 RESID 97 (S): C 174.162 174.162 174.859 -0.697 RESID 97 (S): CA 58.070 58.070 57.827 0.243 RESID 97 (S): CB 63.710 63.710 63.456 0.254 RESID 97 (S): H 8.381 8.381 8.480 -0.099 RESID 98 (I): N 122.626 122.626 123.712 -1.086 RESID 98 (I): HA 4.201 4.201 4.563 -0.362 RESID 98 (I): C 175.921 175.921 175.285 0.636 RESID 98 (I): CA 60.947 60.947 60.493 0.454 RESID 98 (I): CB 38.616 38.616 37.731 0.885 RESID 98 (I): H 8.216 8.216 8.666 -0.450 RESID 99 (L): N 126.765 126.765 123.120 3.645 RESID 99 (L): HA 4.399 4.399 4.403 -0.004 RESID 99 (L): C 176.093 176.093 177.484 -1.391 RESID 99 (L): CA 54.853 54.853 55.466 -0.613 RESID 99 (L): CB 42.135 42.135 42.306 -0.171 RESID 99 (L): H 8.326 8.326 7.841 0.485 N HA C CA CB H RESID 3 (S): 0.888 0.205 -1.651 0.221 -1.008 0.623 RESID 4 (P): ----- 0.119 -0.253 0.006 0.333 ----- RESID 5 (D): -1.007 0.078 0.346 -1.029 1.296 -0.662 RESID 6 (E): 0.813 0.064 0.057 -0.500 0.006 0.096 RESID 7 (N): 1.634 0.090 -0.822 -0.613 -1.305 0.464 RESID 8 (I): -1.297 0.034 ----- 0.570 -0.138 0.252 RESID 9 (A): 0.769 0.298 1.249 -0.189 -0.206 -0.193 RESID 10 (K): -0.348 -0.023 1.124 0.249 -0.535 0.162 RESID 11 (F): 3.171 0.324 -0.092 0.215 0.899 0.457 RESID 12 (E): 2.167 -0.020 0.656 0.170 0.505 0.627 RESID 13 (K): 0.214 -0.044 0.351 0.112 -0.326 0.119 RESID 14 (A): 1.626 0.009 0.968 -0.019 -0.340 -0.182 RESID 15 (Y): ----- -0.373 -1.467 0.827 -0.924 1.011 RESID 16 (K): 0.566 0.066 -0.044 -0.127 0.134 -0.078 RESID 17 (K): -0.172 -0.002 ----- -0.088 -0.153 0.021 RESID 18 (A): -1.241 0.315 0.342 -1.187 0.713 0.057 RESID 19 (E): 2.456 0.357 1.651 0.604 0.246 0.737 RESID 20 (E): 1.043 -0.054 -0.477 0.267 -0.002 0.288 RESID 21 (L): -1.536 0.121 -0.368 -0.781 -0.458 -0.522 RESID 22 (N): 2.282 -0.079 0.425 0.142 -0.244 0.526 RESID 23 (Q): 0.258 -0.151 0.695 -0.487 -2.250 0.404 RESID 24 (G): -0.535 ----- 0.012 0.861 ----- -0.462 RESID 25 (E): -1.666 -0.041 -2.166 0.672 -0.428 1.047 RESID 26 (L): ----- 0.052 1.480 -0.257 -0.834 -0.284 RESID 27 (M): 2.817 -0.187 ----- 0.232 2.316 0.170 RESID 28 (G): 0.086 ----- -0.648 1.234 ----- 0.156 RESID 29 (R): -1.869 -0.034 -0.538 0.333 0.172 0.637 RESID 30 (A): -1.352 0.095 -0.316 0.630 -0.041 -0.216 RESID 31 (L): -2.153 0.168 -0.722 0.381 0.730 0.442 RESID 32 (Y): -1.158 -0.296 -1.448 0.719 0.222 0.063 RESID 33 (N): -0.317 0.014 0.752 -0.640 -1.869 0.252 RESID 34 (I): 1.565 -0.436 0.208 1.288 0.776 0.239 RESID 35 (G): -0.904 ----- -0.695 1.725 ----- 0.074 RESID 36 (L): -1.616 -0.020 1.633 0.571 0.225 0.437 RESID 37 (E): 0.730 0.037 0.255 -0.687 0.782 0.014 RESID 38 (K): -0.462 -0.201 0.537 -0.763 -1.389 0.678 RESID 39 (N): 1.091 -0.302 1.357 0.279 -0.128 0.200 RESID 40 (K): 2.259 -0.196 0.159 1.248 0.368 0.332 RESID 41 (M): -2.761 0.099 -0.456 -0.509 1.241 -0.120 RESID 42 (G): 1.128 ----- 0.057 -0.039 ----- 0.324 RESID 43 (K): 1.734 0.228 0.440 -1.098 -1.361 0.169 RESID 44 (V): -1.067 -0.123 -0.383 0.038 -0.008 -0.283 RESID 45 (K): -0.309 0.069 1.265 -0.042 -0.172 -0.277 RESID 46 (E): -0.855 0.180 0.140 0.057 0.875 -0.325 RESID 47 (A): -0.215 -0.258 -1.032 0.910 0.064 0.452 RESID 48 (I): -2.395 -0.095 -1.183 0.805 0.883 0.272 RESID 49 (E): -2.184 0.090 0.725 0.035 -0.013 -0.626 RESID 50 (Y): -1.445 -0.386 -0.087 3.027 -0.675 0.023 RESID 51 (F): 1.812 0.241 0.525 -0.802 -0.199 0.916 RESID 52 (L): -0.846 0.153 1.258 -0.252 0.608 0.343 RESID 53 (R): 0.604 -0.062 0.506 -0.056 1.517 -0.305 RESID 54 (A): -0.887 -0.197 -1.357 -0.355 -0.809 0.438 RESID 55 (K): -1.814 -0.460 -1.601 0.941 0.208 0.650 RESID 56 (K): -3.238 -0.106 0.838 0.259 0.047 -0.270 RESID 57 (V): 1.669 0.135 0.219 0.044 -0.189 -0.222 RESID 58 (F): -0.320 0.415 1.561 -1.657 -0.185 0.994 RESID 59 (D): 0.214 0.029 1.567 -0.329 -0.745 0.763 RESID 60 (A): 2.624 0.112 0.464 0.602 -0.667 0.261 RESID 61 (E): -1.447 0.117 -0.326 -1.410 -0.277 0.102 RESID 62 (H): 1.634 0.004 -0.008 -0.466 -1.052 0.368 RESID 63 (D): -1.147 -0.035 -0.182 -0.577 -1.019 0.400 RESID 64 (T): -2.066 -0.133 1.384 0.157 -0.544 -0.381 RESID 65 (D): 1.802 0.015 0.222 -0.160 0.661 0.201 RESID 66 (G): 3.275 ----- 0.806 0.253 ----- 0.382 RESID 67 (A): -1.423 -0.096 0.007 1.489 0.075 0.783 RESID 68 (R): 0.437 -0.034 0.406 0.119 -0.219 -0.019 RESID 69 (R): 1.020 0.016 1.142 0.944 0.197 0.092 RESID 70 (A): 0.649 -0.053 -1.118 0.922 -1.043 0.594 RESID 71 (A): -1.250 -0.122 0.867 0.314 -0.138 0.627 RESID 72 (K): 1.922 0.065 0.684 -0.089 -0.618 -0.032 RESID 73 (S): 1.928 -0.171 -0.166 2.052 -1.718 0.431 RESID 74 (L): 1.476 -0.194 -1.711 0.463 -0.055 0.312 RESID 75 (S): -0.943 0.036 0.720 -0.027 -0.186 0.100 RESID 76 (E): -0.375 -0.018 -0.065 -0.223 0.278 -0.034 RESID 77 (A): 1.525 0.130 0.165 0.249 -0.118 0.263 RESID 78 (Y): -0.562 0.272 0.295 -1.472 -0.537 0.183 RESID 79 (Q): -2.315 0.107 -0.420 -1.177 0.316 -0.320 RESID 80 (K): 0.325 0.121 -0.547 -1.409 0.444 0.111 RESID 81 (V): -1.402 0.120 0.819 -0.928 -0.055 0.186 RESID 82 (E): 1.689 0.145 0.429 -0.627 -0.159 0.468 RESID 83 (G): -4.164 ----- 0.279 0.434 ----- -0.460 RESID 84 (S): -1.977 0.292 -0.081 -1.278 2.081 0.048 RESID 85 (G): -4.867 ----- 0.848 0.786 ----- 0.401 RESID 86 (D): -4.325 -0.159 0.319 0.575 0.742 -0.239 RESID 87 (K): -2.610 -0.233 1.021 0.200 -0.915 -0.371 RESID 88 (G): 1.606 ----- 1.610 0.883 ----- 0.986 RESID 89 (K): -0.312 0.038 0.060 0.011 0.061 -0.229 RESID 90 (I): -4.448 -0.013 -0.303 -0.553 0.627 -0.316 RESID 91 (F): -3.805 0.006 -0.381 -0.124 -0.343 -0.287 RESID 92 (Q): -0.271 -0.106 -0.508 -0.161 0.131 -0.268 RESID 93 (K): -2.310 -0.056 -0.777 -0.355 0.436 -0.132 RESID 94 (E): 0.352 0.051 -0.576 -0.857 0.278 -0.053 RESID 95 (G): 2.337 ----- 0.204 0.366 ----- 0.401 RESID 96 (E): 0.042 0.052 0.460 0.156 0.315 -0.049 RESID 97 (S): -0.086 -0.031 -0.697 0.243 0.254 -0.099 RESID 98 (I): -1.086 -0.362 0.636 0.454 0.885 -0.450 RESID 99 (L): 3.645 -0.004 -1.391 -0.613 -0.171 0.485 DATA CS_STAT_INFO N RMS: 1.840 ppm Count: 94 Average Difference: 0.184 +/- 1.840 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 108 Average Difference: 0.006 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 95 Average Difference: -0.100 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.773 ppm Count: 98 Average Difference: -0.062 +/- 0.775 ppm DATA CS_STAT_INFO CB RMS: 0.771 ppm Count: 88 Average Difference: 0.043 +/- 0.774 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 96 Average Difference: -0.160 +/- 0.391 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 173.894 -0.003 RESID 2 (G): CA 44.831 44.831 45.357 -0.526 RESID 3 (S): N 117.545 117.545 116.699 0.846 RESID 3 (S): HA 4.799 4.799 4.569 0.230 RESID 3 (S): C 173.162 173.162 174.072 -0.910 RESID 3 (S): CA 56.530 56.530 56.665 -0.135 RESID 3 (S): CB 63.002 63.002 63.377 -0.375 RESID 3 (S): H 8.428 8.428 7.820 0.608 RESID 4 (P): HA 4.644 4.644 4.490 0.154 RESID 4 (P): C 178.093 178.093 177.636 0.457 RESID 4 (P): CA 65.378 65.378 65.321 0.057 RESID 4 (P): CB 31.965 31.965 32.066 -0.101 RESID 5 (D): N 115.270 115.270 115.577 -0.307 RESID 5 (D): HA 4.353 4.353 4.294 0.059 RESID 5 (D): C 178.915 178.915 178.121 0.794 RESID 5 (D): CA 56.796 56.796 57.101 -0.305 RESID 5 (D): CB 40.690 40.690 39.773 0.916 RESID 5 (D): H 8.233 8.233 8.477 -0.244 RESID 6 (E): N 121.390 121.390 120.441 0.949 RESID 6 (E): HA 4.027 4.027 4.015 0.012 RESID 6 (E): C 178.836 178.836 178.651 0.185 RESID 6 (E): CA 58.594 58.594 59.110 -0.516 RESID 6 (E): CB 29.641 29.641 29.314 0.327 RESID 6 (E): H 7.770 7.770 8.569 -0.799 RESID 7 (N): N 119.966 119.966 117.543 2.423 RESID 7 (N): HA 4.155 4.155 4.207 -0.052 RESID 7 (N): C 176.723 176.723 177.486 -0.763 RESID 7 (N): CA 55.007 55.007 55.213 -0.206 RESID 7 (N): CB 36.627 36.627 38.089 -1.462 RESID 7 (N): H 8.378 8.378 7.918 0.461 RESID 8 (I): N 119.915 119.915 121.863 -1.948 RESID 8 (I): HA 3.608 3.608 3.618 -0.010 RESID 8 (I): CA 66.495 66.495 65.831 0.664 RESID 8 (I): CB 37.558 37.558 37.705 -0.146 RESID 8 (I): H 8.626 8.626 8.087 0.539 RESID 9 (A): N 121.268 121.268 120.856 0.412 RESID 9 (A): HA 4.235 4.235 3.954 0.281 RESID 9 (A): C 180.624 180.624 179.366 1.258 RESID 9 (A): CA 54.922 54.922 55.316 -0.394 RESID 9 (A): CB 17.710 17.710 18.010 -0.300 RESID 9 (A): H 7.597 7.597 7.886 -0.289 RESID 10 (K): N 118.798 118.798 119.295 -0.497 RESID 10 (K): HA 4.011 4.011 4.069 -0.058 RESID 10 (K): C 180.034 180.034 178.964 1.070 RESID 10 (K): CA 59.264 59.264 58.127 1.137 RESID 10 (K): CB 31.744 31.744 32.014 -0.270 RESID 10 (K): H 7.569 7.569 7.276 0.293 RESID 11 (F): N 121.394 121.394 118.263 3.131 RESID 11 (F): HA 4.728 4.728 4.481 0.247 RESID 11 (F): C 178.445 178.445 178.413 0.032 RESID 11 (F): CA 59.549 59.549 59.474 0.075 RESID 11 (F): CB 39.001 39.001 38.385 0.616 RESID 11 (F): H 8.347 8.347 8.304 0.043 RESID 12 (E): N 121.864 121.864 120.700 1.164 RESID 12 (E): HA 4.127 4.127 4.177 -0.050 RESID 12 (E): C 179.600 179.600 178.827 0.773 RESID 12 (E): CA 59.803 59.803 59.275 0.528 RESID 12 (E): CB 29.488 29.488 29.253 0.235 RESID 12 (E): H 9.184 9.184 8.268 0.916 RESID 13 (K): N 120.472 120.472 119.717 0.755 RESID 13 (K): HA 4.127 4.127 4.153 -0.026 RESID 13 (K): C 179.120 179.120 178.783 0.337 RESID 13 (K): CA 59.308 59.308 59.306 0.002 RESID 13 (K): CB 32.147 32.147 32.509 -0.362 RESID 13 (K): H 7.800 7.800 7.919 -0.119 RESID 14 (A): N 122.753 122.753 121.207 1.546 RESID 14 (A): HA 4.205 4.205 4.180 0.025 RESID 14 (A): C 180.640 180.640 179.540 1.100 RESID 14 (A): CA 54.756 54.756 54.779 -0.023 RESID 14 (A): CB 17.913 17.913 18.178 -0.265 RESID 14 (A): H 8.001 8.001 8.021 -0.020 RESID 15 (Y): HA 3.850 3.850 4.169 -0.319 RESID 15 (Y): C 175.898 175.898 177.478 -1.580 RESID 15 (Y): CA 62.008 62.008 61.127 0.881 RESID 15 (Y): CB 37.756 37.756 38.361 -0.605 RESID 15 (Y): H 8.906 8.906 7.945 0.961 RESID 16 (K): N 119.082 119.082 118.466 0.616 RESID 16 (K): HA 3.985 3.985 3.714 0.271 RESID 16 (K): C 179.068 179.068 178.709 0.359 RESID 16 (K): CA 58.622 58.622 59.886 -1.264 RESID 16 (K): CB 32.131 32.131 32.144 -0.013 RESID 16 (K): H 8.059 8.059 8.021 0.038 RESID 17 (K): N 119.708 119.708 119.921 -0.213 RESID 17 (K): HA 4.142 4.142 4.030 0.112 RESID 17 (K): CA 57.951 57.951 59.411 -1.460 RESID 17 (K): CB 31.802 31.802 32.434 -0.632 RESID 17 (K): H 7.900 7.900 7.785 0.115 RESID 18 (A): N 120.860 120.860 121.378 -0.518 RESID 18 (A): HA 4.329 4.329 4.020 0.309 RESID 18 (A): C 179.572 179.572 179.085 0.487 RESID 18 (A): CA 54.110 54.110 55.117 -1.007 RESID 18 (A): CB 18.782 18.782 18.059 0.723 RESID 18 (A): H 7.854 7.854 7.966 -0.112 RESID 19 (E): N 120.904 120.904 118.632 2.272 RESID 19 (E): HA 4.240 4.240 3.891 0.349 RESID 19 (E): C 180.268 180.268 178.708 1.560 RESID 19 (E): CA 59.147 59.147 58.542 0.605 RESID 19 (E): CB 29.889 29.889 29.610 0.279 RESID 19 (E): H 8.690 8.690 7.888 0.802 RESID 20 (E): N 120.868 120.868 120.103 0.765 RESID 20 (E): HA 4.024 4.024 4.076 -0.052 RESID 20 (E): C 177.975 177.975 178.298 -0.323 RESID 20 (E): CA 58.935 58.935 58.743 0.192 RESID 20 (E): CB 29.549 29.549 29.592 -0.043 RESID 20 (E): H 7.898 7.898 7.782 0.116 RESID 21 (L): N 116.701 116.701 118.165 -1.464 RESID 21 (L): HA 4.351 4.351 4.220 0.131 RESID 21 (L): C 176.199 176.199 176.769 -0.570 RESID 21 (L): CA 54.158 54.158 54.992 -0.834 RESID 21 (L): CB 41.776 41.776 42.203 -0.427 RESID 21 (L): H 7.393 7.393 7.692 -0.299 RESID 22 (N): N 118.557 118.557 115.208 3.349 RESID 22 (N): HA 4.278 4.278 4.365 -0.087 RESID 22 (N): C 174.436 174.436 174.429 0.007 RESID 22 (N): CA 54.104 54.104 54.011 0.093 RESID 22 (N): CB 37.364 37.364 37.656 -0.292 RESID 22 (N): H 7.994 7.994 7.501 0.493 RESID 23 (Q): N 118.344 118.344 118.790 -0.446 RESID 23 (Q): HA 4.557 4.557 4.491 0.066 RESID 23 (Q): C 176.685 176.685 176.123 0.562 RESID 23 (Q): CA 53.983 53.983 55.389 -1.406 RESID 23 (Q): CB 27.770 27.770 28.903 -1.133 RESID 23 (Q): H 8.378 8.378 7.723 0.655 RESID 24 (G): N 113.071 113.071 114.357 -1.286 RESID 24 (G): C 175.286 175.286 175.268 0.018 RESID 24 (G): CA 47.823 47.823 47.008 0.816 RESID 24 (G): H 8.468 8.468 9.016 -0.548 RESID 25 (E): N 120.717 120.717 121.686 -0.969 RESID 25 (E): HA 4.124 4.124 4.032 0.092 RESID 25 (E): C 176.495 176.495 178.707 -2.212 RESID 25 (E): CA 59.621 59.621 59.159 0.462 RESID 25 (E): CB 28.636 28.636 28.978 -0.342 RESID 25 (E): H 9.067 9.067 8.093 0.974 RESID 26 (L): HA 4.222 4.222 4.175 0.047 RESID 26 (L): C 180.590 180.590 179.090 1.500 RESID 26 (L): CA 56.882 56.882 57.488 -0.606 RESID 26 (L): CB 41.231 41.231 41.895 -0.664 RESID 26 (L): H 7.165 7.165 7.757 -0.592 RESID 27 (M): N 121.053 121.053 118.298 2.755 RESID 27 (M): HA 3.932 3.932 4.205 -0.273 RESID 27 (M): CA 59.980 59.980 59.903 0.077 RESID 27 (M): CB 34.537 34.537 32.450 2.087 RESID 27 (M): H 8.203 8.203 8.030 0.173 RESID 28 (G): N 106.038 106.038 106.268 -0.230 RESID 28 (G): C 174.900 174.900 175.541 -0.641 RESID 28 (G): CA 47.672 47.672 46.538 1.134 RESID 28 (G): H 8.527 8.527 8.476 0.051 RESID 29 (R): N 120.201 120.201 121.511 -1.310 RESID 29 (R): HA 4.195 4.195 4.271 -0.076 RESID 29 (R): C 178.065 178.065 178.530 -0.465 RESID 29 (R): CA 59.974 59.974 59.203 0.771 RESID 29 (R): CB 30.416 30.416 30.200 0.216 RESID 29 (R): H 8.224 8.224 7.506 0.718 RESID 30 (A): N 121.394 121.394 123.260 -1.866 RESID 30 (A): HA 4.197 4.197 4.111 0.086 RESID 30 (A): C 179.433 179.433 179.657 -0.224 RESID 30 (A): CA 55.838 55.838 55.195 0.643 RESID 30 (A): CB 18.269 18.269 18.343 -0.074 RESID 30 (A): H 7.876 7.876 7.989 -0.113 RESID 31 (L): N 116.122 116.122 118.237 -2.115 RESID 31 (L): HA 4.003 4.003 3.877 0.126 RESID 31 (L): C 178.416 178.416 178.972 -0.556 RESID 31 (L): CA 57.921 57.921 57.439 0.482 RESID 31 (L): CB 42.463 42.463 41.707 0.756 RESID 31 (L): H 8.084 8.084 7.867 0.217 RESID 32 (Y): N 119.225 119.225 120.921 -1.696 RESID 32 (Y): HA 4.063 4.063 4.376 -0.313 RESID 32 (Y): C 176.310 176.310 177.508 -1.198 RESID 32 (Y): CA 61.992 61.992 61.820 0.172 RESID 32 (Y): CB 38.659 38.659 38.664 -0.005 RESID 32 (Y): H 8.562 8.562 8.563 -0.001 RESID 33 (N): N 116.880 116.880 117.768 -0.888 RESID 33 (N): HA 4.068 4.068 4.138 -0.070 RESID 33 (N): C 178.353 178.353 177.617 0.736 RESID 33 (N): CA 55.858 55.858 55.806 0.052 RESID 33 (N): CB 35.968 35.968 37.362 -1.394 RESID 33 (N): H 8.213 8.213 8.074 0.139 RESID 34 (I): N 121.401 121.401 120.338 1.063 RESID 34 (I): HA 3.300 3.300 3.644 -0.344 RESID 34 (I): C 177.867 177.867 177.794 0.073 RESID 34 (I): CA 66.528 66.528 65.457 1.071 RESID 34 (I): CB 37.839 37.839 37.175 0.664 RESID 34 (I): H 8.087 8.087 7.975 0.112 RESID 35 (G): N 107.275 107.275 107.747 -0.472 RESID 35 (G): C 175.048 175.048 175.814 -0.766 RESID 35 (G): CA 48.547 48.547 46.741 1.806 RESID 35 (G): H 7.922 7.922 7.801 0.121 RESID 36 (L): N 120.414 120.414 122.296 -1.882 RESID 36 (L): HA 4.048 4.048 4.028 0.020 RESID 36 (L): C 180.804 180.804 179.251 1.553 RESID 36 (L): CA 58.063 58.063 57.497 0.566 RESID 36 (L): CB 41.701 41.701 41.533 0.168 RESID 36 (L): H 8.177 8.177 7.769 0.408 RESID 37 (E): N 120.083 120.083 118.921 1.162 RESID 37 (E): HA 4.075 4.075 4.069 0.006 RESID 37 (E): C 179.517 179.517 179.412 0.105 RESID 37 (E): CA 58.603 58.603 59.008 -0.405 RESID 37 (E): CB 29.799 29.799 28.996 0.803 RESID 37 (E): H 7.750 7.750 7.945 -0.195 RESID 38 (K): N 118.263 118.263 118.266 -0.003 RESID 38 (K): HA 3.862 3.862 4.028 -0.166 RESID 38 (K): C 179.253 179.253 178.702 0.551 RESID 38 (K): CA 57.937 57.937 58.411 -0.474 RESID 38 (K): CB 30.769 30.769 31.949 -1.180 RESID 38 (K): H 8.550 8.550 8.045 0.505 RESID 39 (N): N 118.329 118.329 117.417 0.912 RESID 39 (N): HA 4.193 4.193 4.518 -0.325 RESID 39 (N): C 179.428 179.428 178.127 1.301 RESID 39 (N): CA 56.177 56.177 55.898 0.279 RESID 39 (N): CB 38.478 38.478 38.612 -0.134 RESID 39 (N): H 8.294 8.294 8.066 0.228 RESID 40 (K): N 121.176 121.176 119.121 2.055 RESID 40 (K): HA 4.047 4.047 4.238 -0.191 RESID 40 (K): C 178.229 178.229 178.073 0.156 RESID 40 (K): CA 59.471 59.471 58.660 0.811 RESID 40 (K): CB 32.427 32.427 32.025 0.402 RESID 40 (K): H 7.912 7.912 7.909 0.003 RESID 41 (M): N 114.548 114.548 117.403 -2.855 RESID 41 (M): HA 4.512 4.512 4.426 0.086 RESID 41 (M): C 175.915 175.915 176.978 -1.063 RESID 41 (M): CA 55.529 55.529 56.054 -0.525 RESID 41 (M): CB 34.022 34.022 33.074 0.948 RESID 41 (M): H 7.389 7.389 7.696 -0.307 RESID 42 (G): N 107.409 107.409 107.061 0.348 RESID 42 (G): C 175.041 175.041 174.947 0.094 RESID 42 (G): CA 45.335 45.335 45.338 -0.003 RESID 42 (G): H 7.929 7.929 7.595 0.334 RESID 43 (K): N 124.326 124.326 122.809 1.517 RESID 43 (K): HA 4.684 4.684 4.461 0.223 RESID 43 (K): C 176.514 176.514 176.357 0.157 RESID 43 (K): CA 53.791 53.791 54.597 -0.806 RESID 43 (K): CB 30.065 30.065 31.009 -0.944 RESID 43 (K): H 8.040 8.040 7.919 0.121 RESID 44 (V): N 121.020 121.020 120.584 0.436 RESID 44 (V): HA 3.580 3.580 3.688 -0.108 RESID 44 (V): C 177.096 177.096 177.282 -0.186 RESID 44 (V): CA 66.166 66.166 65.927 0.239 RESID 44 (V): CB 31.869 31.869 31.882 -0.013 RESID 44 (V): H 7.439 7.439 7.675 -0.236 RESID 45 (K): N 119.164 119.164 119.434 -0.270 RESID 45 (K): HA 3.950 3.950 3.999 -0.049 RESID 45 (K): C 179.726 179.726 178.759 0.967 RESID 45 (K): CA 60.153 60.153 59.606 0.547 RESID 45 (K): CB 31.446 31.446 31.641 -0.195 RESID 45 (K): H 8.427 8.427 8.541 -0.114 RESID 46 (E): N 118.446 118.446 119.792 -1.346 RESID 46 (E): HA 4.092 4.092 4.324 -0.232 RESID 46 (E): C 178.490 178.490 178.631 -0.141 RESID 46 (E): CA 59.327 59.327 58.795 0.532 RESID 46 (E): CB 29.764 29.764 29.787 -0.023 RESID 46 (E): H 7.867 7.867 7.538 0.329 RESID 47 (A): N 122.279 122.279 123.007 -0.728 RESID 47 (A): HA 3.513 3.513 3.781 -0.268 RESID 47 (A): C 178.065 178.065 179.064 -0.999 RESID 47 (A): CA 55.905 55.905 55.044 0.861 RESID 47 (A): CB 18.256 18.256 18.186 0.070 RESID 47 (A): H 8.315 8.315 7.588 0.727 RESID 48 (I): N 115.863 115.863 117.931 -2.068 RESID 48 (I): HA 3.401 3.401 3.477 -0.076 RESID 48 (I): C 176.808 176.808 177.856 -1.048 RESID 48 (I): CA 66.282 66.282 65.775 0.507 RESID 48 (I): CB 38.375 38.375 37.586 0.789 RESID 48 (I): H 8.077 8.077 7.739 0.338 RESID 49 (E): N 116.853 116.853 118.739 -1.886 RESID 49 (E): HA 3.920 3.920 3.848 0.072 RESID 49 (E): C 179.914 179.914 179.057 0.857 RESID 49 (E): CA 59.535 59.535 59.665 -0.130 RESID 49 (E): CB 28.995 28.995 29.016 -0.021 RESID 49 (E): H 7.175 7.175 7.852 -0.677 RESID 50 (Y): N 117.578 117.578 118.948 -1.370 RESID 50 (Y): HA 3.774 3.774 4.149 -0.375 RESID 50 (Y): C 178.462 178.462 178.207 0.255 RESID 50 (Y): CA 64.368 64.368 61.107 3.261 RESID 50 (Y): CB 37.345 37.345 38.053 -0.708 RESID 50 (Y): H 7.676 7.676 7.527 0.149 RESID 51 (F): N 119.480 119.480 117.996 1.484 RESID 51 (F): HA 4.711 4.711 4.471 0.240 RESID 51 (F): C 178.720 178.720 178.114 0.606 RESID 51 (F): CA 58.958 58.958 60.089 -1.131 RESID 51 (F): CB 37.771 37.771 38.084 -0.313 RESID 51 (F): H 9.013 9.013 8.161 0.852 RESID 52 (L): N 120.365 120.365 120.805 -0.440 RESID 52 (L): HA 4.093 4.093 3.988 0.105 RESID 52 (L): C 180.229 180.229 179.013 1.216 RESID 52 (L): CA 58.252 58.252 58.596 -0.344 RESID 52 (L): CB 42.160 42.160 41.437 0.723 RESID 52 (L): H 8.906 8.906 8.431 0.475 RESID 53 (R): N 119.294 119.294 118.814 0.480 RESID 53 (R): HA 3.929 3.929 3.962 -0.033 RESID 53 (R): C 179.087 179.087 178.547 0.540 RESID 53 (R): CA 59.580 59.580 59.626 -0.046 RESID 53 (R): CB 31.418 31.418 29.933 1.485 RESID 53 (R): H 7.846 7.846 7.989 -0.143 RESID 54 (A): N 121.351 121.351 121.830 -0.479 RESID 54 (A): HA 3.693 3.693 3.871 -0.178 RESID 54 (A): C 177.631 177.631 179.033 -1.402 RESID 54 (A): CA 55.115 55.115 55.386 -0.271 RESID 54 (A): CB 17.612 17.612 18.468 -0.856 RESID 54 (A): H 8.892 8.892 8.268 0.624 RESID 55 (K): N 117.135 117.135 118.851 -1.716 RESID 55 (K): HA 3.835 3.835 4.348 -0.513 RESID 55 (K): C 176.970 176.970 178.604 -1.634 RESID 55 (K): CA 60.725 60.725 59.617 1.108 RESID 55 (K): CB 32.602 32.602 32.447 0.155 RESID 55 (K): H 8.626 8.626 8.103 0.523 RESID 56 (K): N 116.695 116.695 119.771 -3.076 RESID 56 (K): HA 4.171 4.171 4.226 -0.055 RESID 56 (K): C 180.037 180.037 179.210 0.827 RESID 56 (K): CA 59.606 59.606 59.461 0.145 RESID 56 (K): CB 32.349 32.349 32.269 0.080 RESID 56 (K): H 7.652 7.652 7.766 -0.114 RESID 57 (V): N 120.809 120.809 118.577 2.232 RESID 57 (V): HA 3.753 3.753 3.712 0.041 RESID 57 (V): C 178.174 178.174 178.030 0.144 RESID 57 (V): CA 66.226 66.226 66.156 0.070 RESID 57 (V): CB 31.424 31.424 31.454 -0.030 RESID 57 (V): H 7.583 7.583 7.557 0.026 RESID 58 (F): N 118.864 118.864 119.738 -0.874 RESID 58 (F): HA 4.521 4.521 4.131 0.390 RESID 58 (F): C 179.187 179.187 177.539 1.648 RESID 58 (F): CA 59.849 59.849 61.764 -1.915 RESID 58 (F): CB 37.753 37.753 37.972 -0.219 RESID 58 (F): H 8.871 8.871 8.044 0.827 RESID 59 (D): N 119.714 119.714 119.272 0.442 RESID 59 (D): HA 4.444 4.444 4.461 -0.017 RESID 59 (D): C 180.066 180.066 178.361 1.705 RESID 59 (D): CA 57.201 57.201 57.107 0.094 RESID 59 (D): CB 39.713 39.713 40.214 -0.500 RESID 59 (D): H 9.157 9.157 8.427 0.730 RESID 60 (A): N 124.290 124.290 121.427 2.863 RESID 60 (A): HA 4.087 4.087 3.960 0.127 RESID 60 (A): C 179.389 179.389 178.388 1.001 RESID 60 (A): CA 54.760 54.760 53.993 0.767 RESID 60 (A): CB 18.025 18.025 18.621 -0.596 RESID 60 (A): H 7.742 7.742 7.378 0.364 RESID 61 (E): N 114.493 114.493 115.920 -1.427 RESID 61 (E): HA 4.259 4.259 4.166 0.093 RESID 61 (E): C 175.970 175.970 176.588 -0.618 RESID 61 (E): CA 55.049 55.049 56.279 -1.230 RESID 61 (E): CB 29.724 29.724 29.957 -0.233 RESID 61 (E): H 7.908 7.908 7.649 0.259 RESID 62 (H): N 115.130 115.130 113.292 1.838 RESID 62 (H): HA 4.264 4.264 4.277 -0.013 RESID 62 (H): C 173.916 173.916 174.070 -0.154 RESID 62 (H): CA 56.531 56.531 56.938 -0.407 RESID 62 (H): CB 26.039 26.039 27.223 -1.184 RESID 62 (H): H 7.830 7.830 7.339 0.491 RESID 63 (D): N 118.507 118.507 119.878 -1.371 RESID 63 (D): HA 4.854 4.854 4.808 0.046 RESID 63 (D): C 176.143 176.143 176.499 -0.356 RESID 63 (D): CA 52.127 52.127 53.057 -0.930 RESID 63 (D): CB 40.068 40.068 40.786 -0.718 RESID 63 (D): H 8.521 8.521 8.127 0.394 RESID 64 (T): N 119.037 119.037 120.952 -1.915 RESID 64 (T): HA 3.869 3.869 3.926 -0.057 RESID 64 (T): C 176.814 176.814 175.572 1.242 RESID 64 (T): CA 65.198 65.198 65.638 -0.439 RESID 64 (T): CB 68.315 68.315 68.855 -0.540 RESID 64 (T): H 7.907 7.907 8.034 -0.127 RESID 65 (D): N 122.892 122.892 120.721 2.171 RESID 65 (D): HA 4.287 4.287 4.299 -0.012 RESID 65 (D): C 178.326 178.326 178.035 0.291 RESID 65 (D): CA 57.350 57.350 57.371 -0.021 RESID 65 (D): CB 41.121 41.121 40.513 0.608 RESID 65 (D): H 8.375 8.375 8.405 -0.030 RESID 66 (G): N 109.334 109.334 106.839 2.495 RESID 66 (G): C 175.861 175.861 175.083 0.778 RESID 66 (G): CA 46.136 46.136 45.612 0.524 RESID 66 (G): H 8.234 8.234 7.845 0.389 RESID 67 (A): N 122.888 122.888 124.577 -1.689 RESID 67 (A): HA 3.892 3.892 3.981 -0.089 RESID 67 (A): C 179.384 179.384 179.385 -0.001 RESID 67 (A): CA 55.960 55.960 54.634 1.326 RESID 67 (A): CB 18.611 18.611 18.493 0.118 RESID 67 (A): H 7.949 7.949 7.698 0.251 RESID 68 (R): N 118.221 118.221 117.604 0.617 RESID 68 (R): HA 3.993 3.993 4.038 -0.045 RESID 68 (R): C 179.355 179.355 178.957 0.398 RESID 68 (R): CA 59.234 59.234 59.157 0.077 RESID 68 (R): CB 29.799 29.799 30.064 -0.265 RESID 68 (R): H 7.917 7.917 7.845 0.072 RESID 69 (R): N 120.551 120.551 119.344 1.207 RESID 69 (R): HA 3.923 3.923 3.994 -0.071 RESID 69 (R): C 179.120 179.120 178.142 0.978 RESID 69 (R): CA 59.310 59.310 57.994 1.316 RESID 69 (R): CB 29.189 29.189 29.000 0.189 RESID 69 (R): H 7.749 7.749 7.676 0.073 RESID 70 (A): N 121.098 121.098 121.059 0.039 RESID 70 (A): HA 4.016 4.016 4.206 -0.190 RESID 70 (A): C 178.438 178.438 179.516 -1.078 RESID 70 (A): CA 55.536 55.536 54.852 0.684 RESID 70 (A): CB 17.216 17.216 18.305 -1.089 RESID 70 (A): H 8.245 8.245 8.016 0.229 RESID 71 (A): N 119.333 119.333 120.529 -1.196 RESID 71 (A): HA 4.047 4.047 4.137 -0.090 RESID 71 (A): C 180.219 180.219 179.374 0.845 RESID 71 (A): CA 55.083 55.083 54.791 0.292 RESID 71 (A): CB 18.198 18.198 18.306 -0.108 RESID 71 (A): H 8.565 8.565 7.852 0.713 RESID 72 (K): N 121.188 121.188 119.324 1.864 RESID 72 (K): HA 4.107 4.107 3.967 0.140 RESID 72 (K): C 179.155 179.155 178.407 0.748 RESID 72 (K): CA 59.271 59.271 59.582 -0.311 RESID 72 (K): CB 31.786 31.786 32.328 -0.542 RESID 72 (K): H 8.108 8.108 8.130 -0.022 RESID 73 (S): N 116.976 116.976 115.107 1.869 RESID 73 (S): HA 3.957 3.957 4.140 -0.183 RESID 73 (S): C 176.394 176.394 176.649 -0.255 RESID 73 (S): CA 62.753 62.753 60.796 1.957 RESID 73 (S): CB 60.718 60.718 62.485 -1.767 RESID 73 (S): H 8.057 8.057 7.650 0.407 RESID 74 (L): N 123.741 123.741 122.259 1.482 RESID 74 (L): HA 3.831 3.831 3.935 -0.104 RESID 74 (L): C 176.704 176.704 178.209 -1.505 RESID 74 (L): CA 58.545 58.545 58.045 0.500 RESID 74 (L): CB 41.862 41.862 41.831 0.031 RESID 74 (L): H 8.341 8.341 8.055 0.286 RESID 75 (S): N 113.508 113.508 114.605 -1.097 RESID 75 (S): HA 4.277 4.277 4.184 0.093 RESID 75 (S): C 177.668 177.668 176.695 0.973 RESID 75 (S): CA 61.926 61.926 61.716 0.210 RESID 75 (S): CB 62.702 62.702 62.994 -0.292 RESID 75 (S): H 8.055 8.055 7.971 0.084 RESID 76 (E): N 119.999 119.999 120.075 -0.076 RESID 76 (E): HA 4.041 4.041 4.164 -0.123 RESID 76 (E): C 178.836 178.836 178.716 0.120 RESID 76 (E): CA 58.928 58.928 58.498 0.430 RESID 76 (E): CB 29.684 29.684 29.348 0.336 RESID 76 (E): H 7.874 7.874 7.641 0.233 RESID 77 (A): N 123.551 123.551 123.031 0.520 RESID 77 (A): HA 4.242 4.242 4.101 0.141 RESID 77 (A): C 180.005 180.005 179.729 0.276 RESID 77 (A): CA 55.031 55.031 54.877 0.154 RESID 77 (A): CB 18.237 18.237 18.323 -0.086 RESID 77 (A): H 8.043 8.043 7.705 0.338 RESID 78 (Y): N 116.371 116.371 117.770 -1.399 RESID 78 (Y): HA 4.418 4.418 4.150 0.268 RESID 78 (Y): C 178.901 178.901 178.373 0.528 RESID 78 (Y): CA 60.302 60.302 61.498 -1.196 RESID 78 (Y): CB 37.416 37.416 37.907 -0.491 RESID 78 (Y): H 8.699 8.699 8.358 0.341 RESID 79 (Q): N 116.649 116.649 116.871 -0.222 RESID 79 (Q): HA 4.212 4.212 4.008 0.204 RESID 79 (Q): C 177.778 177.778 177.919 -0.141 RESID 79 (Q): CA 57.922 57.922 58.994 -1.072 RESID 79 (Q): CB 28.659 28.659 28.430 0.229 RESID 79 (Q): H 7.667 7.667 7.995 -0.328 RESID 80 (K): N 118.855 118.855 118.474 0.381 RESID 80 (K): HA 4.293 4.293 4.158 0.135 RESID 80 (K): C 178.038 178.038 178.328 -0.290 RESID 80 (K): CA 57.474 57.474 59.123 -1.649 RESID 80 (K): CB 32.816 32.816 32.787 0.029 RESID 80 (K): H 7.766 7.766 7.505 0.261 RESID 81 (V): N 117.863 117.863 116.398 1.465 RESID 81 (V): HA 4.076 4.076 3.955 0.121 RESID 81 (V): C 176.805 176.805 176.565 0.240 RESID 81 (V): CA 63.409 63.409 63.615 -0.207 RESID 81 (V): CB 32.423 32.423 31.878 0.545 RESID 81 (V): H 7.821 7.821 7.270 0.551 RESID 82 (E): N 122.552 122.552 119.927 2.625 RESID 82 (E): HA 4.277 4.277 4.502 -0.225 RESID 82 (E): C 177.559 177.559 176.411 1.148 RESID 82 (E): CA 57.300 57.300 55.218 2.082 RESID 82 (E): CB 29.927 29.927 31.571 -1.644 RESID 82 (E): H 8.329 8.329 8.068 0.261 RESID 83 (G): N 109.040 109.040 107.221 1.819 RESID 83 (G): C 174.590 174.590 174.884 -0.294 RESID 83 (G): CA 45.530 45.530 44.848 0.682 RESID 83 (G): H 8.309 8.309 8.504 -0.195 RESID 84 (S): N 115.258 115.258 113.277 1.981 RESID 84 (S): HA 4.495 4.495 4.165 0.330 RESID 84 (S): C 175.217 175.217 174.252 0.965 RESID 84 (S): CA 58.580 58.580 59.599 -1.019 RESID 84 (S): CB 63.827 63.827 61.971 1.857 RESID 84 (S): H 8.180 8.180 8.877 -0.697 RESID 85 (G): N 110.681 110.681 108.977 1.704 RESID 85 (G): C 174.063 174.063 173.971 0.092 RESID 85 (G): CA 45.395 45.395 45.617 -0.222 RESID 85 (G): H 8.472 8.472 8.156 0.316 RESID 86 (D): N 120.537 120.537 119.753 0.784 RESID 86 (D): HA 4.597 4.597 4.780 -0.183 RESID 86 (D): C 176.761 176.761 177.409 -0.648 RESID 86 (D): CA 54.451 54.451 54.712 -0.261 RESID 86 (D): CB 41.069 41.069 42.331 -1.262 RESID 86 (D): H 8.272 8.272 8.107 0.165 RESID 87 (K): N 121.608 121.608 118.516 3.092 RESID 87 (K): HA 4.246 4.246 4.592 -0.346 RESID 87 (K): C 177.342 177.342 176.492 0.850 RESID 87 (K): CA 56.545 56.545 56.482 0.063 RESID 87 (K): CB 32.302 32.302 34.968 -2.666 RESID 87 (K): H 8.344 8.344 8.173 0.171 RESID 88 (G): N 108.711 108.711 110.196 -1.485 RESID 88 (G): C 174.216 174.216 174.269 -0.053 RESID 88 (G): CA 45.339 45.339 45.087 0.252 RESID 88 (G): H 8.449 8.449 8.413 0.036 RESID 89 (K): N 120.508 120.508 125.239 -4.731 RESID 89 (K): HA 4.266 4.266 4.289 -0.023 RESID 89 (K): C 176.464 176.464 176.546 -0.082 RESID 89 (K): CA 56.214 56.214 56.085 0.129 RESID 89 (K): CB 32.824 32.824 32.335 0.489 RESID 89 (K): H 7.958 7.958 8.386 -0.428 RESID 90 (I): N 121.127 121.127 125.927 -4.800 RESID 90 (I): HA 4.091 4.091 4.016 0.075 RESID 90 (I): C 175.896 175.896 174.551 1.345 RESID 90 (I): CA 61.022 61.022 61.121 -0.099 RESID 90 (I): CB 38.488 38.488 36.011 2.477 RESID 90 (I): H 8.005 8.005 8.077 -0.072 RESID 91 (F): N 123.843 123.843 125.119 -1.276 RESID 91 (F): HA 4.615 4.615 4.794 -0.179 RESID 91 (F): C 175.327 175.327 175.825 -0.498 RESID 91 (F): CA 57.565 57.565 56.632 0.933 RESID 91 (F): CB 39.457 39.457 40.525 -1.068 RESID 91 (F): H 8.283 8.283 7.825 0.458 RESID 92 (Q): N 122.349 122.349 123.405 -1.056 RESID 92 (Q): HA 4.296 4.296 4.222 0.074 RESID 92 (Q): C 175.338 175.338 175.871 -0.533 RESID 92 (Q): CA 55.492 55.492 55.823 -0.331 RESID 92 (Q): CB 29.708 29.708 29.144 0.564 RESID 92 (Q): H 8.212 8.212 8.505 -0.293 RESID 93 (K): N 123.137 123.137 124.309 -1.172 RESID 93 (K): HA 4.250 4.250 4.288 -0.038 RESID 93 (K): C 176.492 176.492 176.571 -0.079 RESID 93 (K): CA 56.272 56.272 56.650 -0.378 RESID 93 (K): CB 33.055 33.055 32.130 0.925 RESID 93 (K): H 8.364 8.364 8.433 -0.069 RESID 94 (E): N 122.671 122.671 124.083 -1.412 RESID 94 (E): HA 4.246 4.246 4.607 -0.361 RESID 94 (E): C 177.008 177.008 176.310 0.698 RESID 94 (E): CA 56.848 56.848 55.209 1.639 RESID 94 (E): CB 30.054 30.054 30.851 -0.797 RESID 94 (E): H 8.571 8.571 8.578 -0.007 RESID 95 (G): N 110.337 110.337 108.596 1.741 RESID 95 (G): C 174.070 174.070 173.662 0.408 RESID 95 (G): CA 45.191 45.191 44.359 0.832 RESID 95 (G): H 8.490 8.490 8.246 0.244 RESID 96 (E): N 120.183 120.183 120.128 0.055 RESID 96 (E): HA 4.339 4.339 4.480 -0.141 RESID 96 (E): C 176.463 176.463 176.448 0.015 RESID 96 (E): CA 56.204 56.204 56.095 0.109 RESID 96 (E): CB 30.433 30.433 31.054 -0.621 RESID 96 (E): H 8.142 8.142 8.362 -0.220 RESID 97 (S): N 116.979 116.979 119.688 -2.709 RESID 97 (S): HA 4.472 4.472 4.445 0.027 RESID 97 (S): C 174.162 174.162 174.422 -0.260 RESID 97 (S): CA 58.070 58.070 58.484 -0.414 RESID 97 (S): CB 63.710 63.710 63.369 0.341 RESID 97 (S): H 8.381 8.381 8.447 -0.066 RESID 98 (I): N 122.626 122.626 123.658 -1.032 RESID 98 (I): HA 4.201 4.201 4.450 -0.249 RESID 98 (I): C 175.921 175.921 175.086 0.835 RESID 98 (I): CA 60.947 60.947 60.735 0.212 RESID 98 (I): CB 38.616 38.616 39.302 -0.686 RESID 98 (I): H 8.216 8.216 8.130 0.086 RESID 99 (L): N 126.765 126.765 122.625 4.140 RESID 99 (L): HA 4.399 4.399 4.846 -0.447 RESID 99 (L): C 176.093 176.093 176.385 -0.292 RESID 99 (L): CA 54.853 54.853 54.710 0.143 RESID 99 (L): CB 42.135 42.135 43.123 -0.988 RESID 99 (L): H 8.326 8.326 8.204 0.122 N HA C CA CB H RESID 3 (S): 0.846 0.230 -0.910 -0.135 -0.375 0.608 RESID 4 (P): ----- 0.154 0.457 0.057 -0.101 ----- RESID 5 (D): -0.307 0.059 0.794 -0.305 0.916 -0.244 RESID 6 (E): 0.949 0.012 0.185 -0.516 0.327 -0.799 RESID 7 (N): 2.423 -0.052 -0.763 -0.206 -1.462 0.461 RESID 8 (I): -1.948 -0.010 ----- 0.664 -0.146 0.539 RESID 9 (A): 0.412 0.281 1.258 -0.394 -0.300 -0.289 RESID 10 (K): -0.497 -0.058 1.070 1.137 -0.270 0.293 RESID 11 (F): 3.131 0.247 0.032 0.075 0.616 0.043 RESID 12 (E): 1.164 -0.050 0.773 0.528 0.235 0.916 RESID 13 (K): 0.755 -0.026 0.337 0.002 -0.362 -0.119 RESID 14 (A): 1.546 0.025 1.100 -0.023 -0.265 -0.020 RESID 15 (Y): ----- -0.319 -1.580 0.881 -0.605 0.961 RESID 16 (K): 0.616 0.271 0.359 -1.264 -0.013 0.038 RESID 17 (K): -0.213 0.112 ----- -1.460 -0.632 0.115 RESID 18 (A): -0.518 0.309 0.487 -1.007 0.723 -0.112 RESID 19 (E): 2.272 0.349 1.560 0.605 0.279 0.802 RESID 20 (E): 0.765 -0.052 -0.323 0.192 -0.043 0.116 RESID 21 (L): -1.464 0.131 -0.570 -0.834 -0.427 -0.299 RESID 22 (N): 3.349 -0.087 0.007 0.093 -0.292 0.493 RESID 23 (Q): -0.446 0.066 0.562 -1.406 -1.133 0.655 RESID 24 (G): -1.286 ----- 0.018 0.816 ----- -0.548 RESID 25 (E): -0.969 0.092 -2.212 0.462 -0.342 0.974 RESID 26 (L): ----- 0.047 1.500 -0.606 -0.664 -0.592 RESID 27 (M): 2.755 -0.273 ----- 0.077 2.087 0.173 RESID 28 (G): -0.230 ----- -0.641 1.134 ----- 0.051 RESID 29 (R): -1.310 -0.076 -0.465 0.771 0.216 0.718 RESID 30 (A): -1.866 0.086 -0.224 0.643 -0.074 -0.113 RESID 31 (L): -2.115 0.126 -0.556 0.482 0.756 0.217 RESID 32 (Y): -1.696 -0.313 -1.198 0.172 -0.005 -0.001 RESID 33 (N): -0.888 -0.070 0.736 0.052 -1.394 0.139 RESID 34 (I): 1.063 -0.344 0.073 1.071 0.664 0.112 RESID 35 (G): -0.472 ----- -0.766 1.806 ----- 0.121 RESID 36 (L): -1.882 0.020 1.553 0.566 0.168 0.408 RESID 37 (E): 1.162 0.006 0.105 -0.405 0.803 -0.195 RESID 38 (K): -0.003 -0.166 0.551 -0.474 -1.180 0.505 RESID 39 (N): 0.912 -0.325 1.301 0.279 -0.134 0.228 RESID 40 (K): 2.055 -0.191 0.156 0.811 0.402 0.003 RESID 41 (M): -2.855 0.086 -1.063 -0.525 0.948 -0.307 RESID 42 (G): 0.348 ----- 0.094 -0.003 ----- 0.334 RESID 43 (K): 1.517 0.223 0.157 -0.806 -0.944 0.121 RESID 44 (V): 0.436 -0.108 -0.186 0.239 -0.013 -0.236 RESID 45 (K): -0.270 -0.049 0.967 0.547 -0.195 -0.114 RESID 46 (E): -1.346 -0.232 -0.141 0.532 -0.023 0.329 RESID 47 (A): -0.728 -0.268 -0.999 0.861 0.070 0.727 RESID 48 (I): -2.068 -0.076 -1.048 0.507 0.789 0.338 RESID 49 (E): -1.886 0.072 0.857 -0.130 -0.021 -0.677 RESID 50 (Y): -1.370 -0.375 0.255 3.261 -0.708 0.149 RESID 51 (F): 1.484 0.240 0.606 -1.131 -0.313 0.852 RESID 52 (L): -0.440 0.105 1.216 -0.344 0.723 0.475 RESID 53 (R): 0.480 -0.033 0.540 -0.046 1.485 -0.143 RESID 54 (A): -0.479 -0.178 -1.402 -0.271 -0.856 0.624 RESID 55 (K): -1.716 -0.513 -1.634 1.108 0.155 0.523 RESID 56 (K): -3.076 -0.055 0.827 0.145 0.080 -0.114 RESID 57 (V): 2.232 0.041 0.144 0.070 -0.030 0.026 RESID 58 (F): -0.874 0.390 1.648 -1.915 -0.219 0.827 RESID 59 (D): 0.442 -0.017 1.705 0.094 -0.500 0.730 RESID 60 (A): 2.863 0.127 1.001 0.767 -0.596 0.364 RESID 61 (E): -1.427 0.093 -0.618 -1.230 -0.233 0.259 RESID 62 (H): 1.838 -0.013 -0.154 -0.407 -1.184 0.491 RESID 63 (D): -1.371 0.046 -0.356 -0.930 -0.718 0.394 RESID 64 (T): -1.915 -0.057 1.242 -0.439 -0.540 -0.127 RESID 65 (D): 2.171 -0.012 0.291 -0.021 0.608 -0.030 RESID 66 (G): 2.495 ----- 0.778 0.524 ----- 0.389 RESID 67 (A): -1.689 -0.089 -0.001 1.326 0.118 0.251 RESID 68 (R): 0.617 -0.045 0.398 0.077 -0.265 0.072 RESID 69 (R): 1.207 -0.071 0.978 1.316 0.189 0.073 RESID 70 (A): 0.039 -0.190 -1.078 0.684 -1.089 0.229 RESID 71 (A): -1.196 -0.090 0.845 0.292 -0.108 0.713 RESID 72 (K): 1.864 0.140 0.748 -0.311 -0.542 -0.022 RESID 73 (S): 1.869 -0.183 -0.255 1.957 -1.767 0.407 RESID 74 (L): 1.482 -0.104 -1.505 0.500 0.031 0.286 RESID 75 (S): -1.097 0.093 0.973 0.210 -0.292 0.084 RESID 76 (E): -0.076 -0.123 0.120 0.430 0.336 0.233 RESID 77 (A): 0.520 0.141 0.276 0.154 -0.086 0.338 RESID 78 (Y): -1.399 0.268 0.528 -1.196 -0.491 0.341 RESID 79 (Q): -0.222 0.204 -0.141 -1.072 0.229 -0.328 RESID 80 (K): 0.381 0.135 -0.290 -1.649 0.029 0.261 RESID 81 (V): 1.465 0.121 0.240 -0.207 0.545 0.551 RESID 82 (E): 2.625 -0.225 1.148 2.082 -1.644 0.261 RESID 83 (G): 1.819 ----- -0.294 0.682 ----- -0.195 RESID 84 (S): 1.981 0.330 0.965 -1.019 1.857 -0.697 RESID 85 (G): 1.704 ----- 0.092 -0.222 ----- 0.316 RESID 86 (D): 0.784 -0.183 -0.648 -0.261 -1.262 0.165 RESID 87 (K): 3.092 -0.346 0.850 0.063 -2.666 0.171 RESID 88 (G): -1.485 ----- -0.053 0.252 ----- 0.036 RESID 89 (K): -4.731 -0.023 -0.082 0.129 0.489 -0.428 RESID 90 (I): -4.800 0.075 1.345 -0.099 2.477 -0.072 RESID 91 (F): -1.276 -0.179 -0.498 0.933 -1.068 0.458 RESID 92 (Q): -1.056 0.074 -0.533 -0.331 0.564 -0.293 RESID 93 (K): -1.172 -0.038 -0.079 -0.378 0.925 -0.069 RESID 94 (E): -1.412 -0.361 0.698 1.639 -0.797 -0.007 RESID 95 (G): 1.741 ----- 0.408 0.832 ----- 0.244 RESID 96 (E): 0.055 -0.141 0.015 0.109 -0.621 -0.220 RESID 97 (S): -2.709 0.027 -0.260 -0.414 0.341 -0.066 RESID 98 (I): -1.032 -0.249 0.835 0.212 -0.686 0.086 RESID 99 (L): 4.140 -0.447 -0.292 0.143 -0.988 0.122 DATA CS_STAT_INFO N RMS: 1.743 ppm Count: 94 Average Difference: -0.049 +/- 1.752 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 108 Average Difference: 0.027 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 95 Average Difference: -0.157 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 98 Average Difference: -0.114 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 0.816 ppm Count: 88 Average Difference: 0.119 +/- 0.812 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 96 Average Difference: -0.165 +/- 0.374 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 174.448 -0.557 RESID 2 (G): CA 44.831 44.831 45.069 -0.238 RESID 3 (S): N 117.545 117.545 122.286 -4.741 RESID 3 (S): HA 4.799 4.799 4.534 0.265 RESID 3 (S): C 173.162 173.162 174.488 -1.326 RESID 3 (S): CA 56.530 56.530 57.155 -0.625 RESID 3 (S): CB 63.002 63.002 63.396 -0.394 RESID 3 (S): H 8.428 8.428 8.065 0.363 RESID 4 (P): HA 4.644 4.644 4.300 0.344 RESID 4 (P): C 178.093 178.093 178.514 -0.421 RESID 4 (P): CA 65.378 65.378 65.377 0.001 RESID 4 (P): CB 31.965 31.965 32.074 -0.109 RESID 5 (D): N 115.270 115.270 117.012 -1.742 RESID 5 (D): HA 4.353 4.353 4.288 0.065 RESID 5 (D): C 178.915 178.915 178.196 0.719 RESID 5 (D): CA 56.796 56.796 57.453 -0.657 RESID 5 (D): CB 40.690 40.690 40.649 0.041 RESID 5 (D): H 8.233 8.233 8.841 -0.608 RESID 6 (E): N 121.390 121.390 118.335 3.055 RESID 6 (E): HA 4.027 4.027 3.924 0.103 RESID 6 (E): C 178.836 178.836 178.469 0.367 RESID 6 (E): CA 58.594 58.594 58.797 -0.203 RESID 6 (E): CB 29.641 29.641 29.596 0.045 RESID 6 (E): H 7.770 7.770 7.644 0.126 RESID 7 (N): N 119.966 119.966 118.436 1.530 RESID 7 (N): HA 4.155 4.155 4.117 0.038 RESID 7 (N): C 176.723 176.723 176.993 -0.270 RESID 7 (N): CA 55.007 55.007 55.494 -0.487 RESID 7 (N): CB 36.627 36.627 37.715 -1.088 RESID 7 (N): H 8.378 8.378 7.785 0.593 RESID 8 (I): N 119.915 119.915 120.709 -0.794 RESID 8 (I): HA 3.608 3.608 3.424 0.184 RESID 8 (I): CA 66.495 66.495 65.565 0.930 RESID 8 (I): CB 37.558 37.558 37.526 0.032 RESID 8 (I): H 8.626 8.626 7.321 1.305 RESID 9 (A): N 121.268 121.268 120.760 0.508 RESID 9 (A): HA 4.235 4.235 4.221 0.014 RESID 9 (A): C 180.624 180.624 179.458 1.166 RESID 9 (A): CA 54.922 54.922 54.631 0.291 RESID 9 (A): CB 17.710 17.710 18.209 -0.499 RESID 9 (A): H 7.597 7.597 7.588 0.009 RESID 10 (K): N 118.798 118.798 119.255 -0.457 RESID 10 (K): HA 4.011 4.011 4.014 -0.003 RESID 10 (K): C 180.034 180.034 178.898 1.136 RESID 10 (K): CA 59.264 59.264 59.217 0.047 RESID 10 (K): CB 31.744 31.744 32.264 -0.520 RESID 10 (K): H 7.569 7.569 7.126 0.443 RESID 11 (F): N 121.394 121.394 117.368 4.026 RESID 11 (F): HA 4.728 4.728 4.383 0.345 RESID 11 (F): C 178.445 178.445 178.630 -0.185 RESID 11 (F): CA 59.549 59.549 58.812 0.737 RESID 11 (F): CB 39.001 39.001 38.004 0.997 RESID 11 (F): H 8.347 8.347 7.552 0.795 RESID 12 (E): N 121.864 121.864 119.956 1.908 RESID 12 (E): HA 4.127 4.127 4.087 0.040 RESID 12 (E): C 179.600 179.600 178.661 0.939 RESID 12 (E): CA 59.803 59.803 59.372 0.431 RESID 12 (E): CB 29.488 29.488 29.243 0.245 RESID 12 (E): H 9.184 9.184 8.358 0.826 RESID 13 (K): N 120.472 120.472 120.313 0.159 RESID 13 (K): HA 4.127 4.127 4.063 0.064 RESID 13 (K): C 179.120 179.120 178.744 0.376 RESID 13 (K): CA 59.308 59.308 58.941 0.366 RESID 13 (K): CB 32.147 32.147 32.043 0.104 RESID 13 (K): H 7.800 7.800 7.714 0.086 RESID 14 (A): N 122.753 122.753 120.603 2.150 RESID 14 (A): HA 4.205 4.205 4.177 0.028 RESID 14 (A): C 180.640 180.640 179.559 1.081 RESID 14 (A): CA 54.756 54.756 54.731 0.025 RESID 14 (A): CB 17.913 17.913 18.282 -0.369 RESID 14 (A): H 8.001 8.001 7.717 0.284 RESID 15 (Y): HA 3.850 3.850 4.146 -0.296 RESID 15 (Y): C 175.898 175.898 177.410 -1.512 RESID 15 (Y): CA 62.008 62.008 61.247 0.761 RESID 15 (Y): CB 37.756 37.756 38.445 -0.689 RESID 15 (Y): H 8.906 8.906 7.940 0.966 RESID 16 (K): N 119.082 119.082 117.901 1.181 RESID 16 (K): HA 3.985 3.985 3.858 0.127 RESID 16 (K): C 179.068 179.068 179.003 0.065 RESID 16 (K): CA 58.622 58.622 58.577 0.045 RESID 16 (K): CB 32.131 32.131 31.670 0.461 RESID 16 (K): H 8.059 8.059 7.963 0.096 RESID 17 (K): N 119.708 119.708 119.251 0.457 RESID 17 (K): HA 4.142 4.142 4.310 -0.168 RESID 17 (K): CA 57.951 57.951 58.893 -0.942 RESID 17 (K): CB 31.802 31.802 32.223 -0.421 RESID 17 (K): H 7.900 7.900 7.713 0.187 RESID 18 (A): N 120.860 120.860 122.045 -1.185 RESID 18 (A): HA 4.329 4.329 4.008 0.321 RESID 18 (A): C 179.572 179.572 178.599 0.973 RESID 18 (A): CA 54.110 54.110 55.026 -0.916 RESID 18 (A): CB 18.782 18.782 18.265 0.517 RESID 18 (A): H 7.854 7.854 7.728 0.126 RESID 19 (E): N 120.904 120.904 119.011 1.893 RESID 19 (E): HA 4.240 4.240 3.867 0.373 RESID 19 (E): C 180.268 180.268 178.761 1.507 RESID 19 (E): CA 59.147 59.147 58.482 0.665 RESID 19 (E): CB 29.889 29.889 29.647 0.242 RESID 19 (E): H 8.690 8.690 7.871 0.819 RESID 20 (E): N 120.868 120.868 118.256 2.612 RESID 20 (E): HA 4.024 4.024 4.081 -0.057 RESID 20 (E): C 177.975 177.975 178.126 -0.151 RESID 20 (E): CA 58.935 58.935 58.540 0.395 RESID 20 (E): CB 29.549 29.549 29.186 0.363 RESID 20 (E): H 7.898 7.898 7.887 0.011 RESID 21 (L): N 116.701 116.701 117.488 -0.787 RESID 21 (L): HA 4.351 4.351 4.314 0.037 RESID 21 (L): C 176.199 176.199 176.069 0.130 RESID 21 (L): CA 54.158 54.158 54.561 -0.403 RESID 21 (L): CB 41.776 41.776 42.248 -0.472 RESID 21 (L): H 7.393 7.393 7.480 -0.087 RESID 22 (N): N 118.557 118.557 113.968 4.589 RESID 22 (N): HA 4.278 4.278 4.329 -0.051 RESID 22 (N): C 174.436 174.436 174.628 -0.192 RESID 22 (N): CA 54.104 54.104 53.885 0.219 RESID 22 (N): CB 37.364 37.364 36.819 0.545 RESID 22 (N): H 7.994 7.994 7.592 0.402 RESID 23 (Q): N 118.344 118.344 119.056 -0.712 RESID 23 (Q): HA 4.557 4.557 4.413 0.144 RESID 23 (Q): C 176.685 176.685 176.348 0.337 RESID 23 (Q): CA 53.983 53.983 55.392 -1.409 RESID 23 (Q): CB 27.770 27.770 27.607 0.163 RESID 23 (Q): H 8.378 8.378 7.706 0.672 RESID 24 (G): N 113.071 113.071 113.258 -0.187 RESID 24 (G): C 175.286 175.286 175.281 0.005 RESID 24 (G): CA 47.823 47.823 46.866 0.957 RESID 24 (G): H 8.468 8.468 8.498 -0.030 RESID 25 (E): N 120.717 120.717 122.719 -2.002 RESID 25 (E): HA 4.124 4.124 4.158 -0.034 RESID 25 (E): C 176.495 176.495 178.583 -2.088 RESID 25 (E): CA 59.621 59.621 59.133 0.488 RESID 25 (E): CB 28.636 28.636 28.963 -0.327 RESID 25 (E): H 9.067 9.067 8.134 0.933 RESID 26 (L): HA 4.222 4.222 4.061 0.161 RESID 26 (L): C 180.590 180.590 179.463 1.127 RESID 26 (L): CA 56.882 56.882 57.432 -0.550 RESID 26 (L): CB 41.231 41.231 41.859 -0.628 RESID 26 (L): H 7.165 7.165 7.626 -0.461 RESID 27 (M): N 121.053 121.053 117.417 3.636 RESID 27 (M): HA 3.932 3.932 4.239 -0.307 RESID 27 (M): CA 59.980 59.980 59.719 0.261 RESID 27 (M): CB 34.537 34.537 32.272 2.265 RESID 27 (M): H 8.203 8.203 8.086 0.117 RESID 28 (G): N 106.038 106.038 106.790 -0.752 RESID 28 (G): C 174.900 174.900 175.670 -0.770 RESID 28 (G): CA 47.672 47.672 46.399 1.273 RESID 28 (G): H 8.527 8.527 8.105 0.422 RESID 29 (R): N 120.201 120.201 122.315 -2.114 RESID 29 (R): HA 4.195 4.195 4.245 -0.050 RESID 29 (R): C 178.065 178.065 178.718 -0.653 RESID 29 (R): CA 59.974 59.974 59.514 0.460 RESID 29 (R): CB 30.416 30.416 30.210 0.205 RESID 29 (R): H 8.224 8.224 8.135 0.089 RESID 30 (A): N 121.394 121.394 122.723 -1.329 RESID 30 (A): HA 4.197 4.197 4.124 0.073 RESID 30 (A): C 179.433 179.433 179.682 -0.249 RESID 30 (A): CA 55.838 55.838 55.094 0.744 RESID 30 (A): CB 18.269 18.269 18.334 -0.065 RESID 30 (A): H 7.876 7.876 7.802 0.074 RESID 31 (L): N 116.122 116.122 118.735 -2.613 RESID 31 (L): HA 4.003 4.003 3.887 0.116 RESID 31 (L): C 178.416 178.416 179.080 -0.664 RESID 31 (L): CA 57.921 57.921 57.721 0.200 RESID 31 (L): CB 42.463 42.463 41.755 0.708 RESID 31 (L): H 8.084 8.084 7.703 0.381 RESID 32 (Y): N 119.225 119.225 120.098 -0.873 RESID 32 (Y): HA 4.063 4.063 4.355 -0.292 RESID 32 (Y): C 176.310 176.310 177.728 -1.418 RESID 32 (Y): CA 61.992 61.992 61.820 0.172 RESID 32 (Y): CB 38.659 38.659 38.553 0.106 RESID 32 (Y): H 8.562 8.562 8.653 -0.091 RESID 33 (N): N 116.880 116.880 117.220 -0.340 RESID 33 (N): HA 4.068 4.068 4.313 -0.245 RESID 33 (N): C 178.353 178.353 177.765 0.588 RESID 33 (N): CA 55.858 55.858 55.169 0.689 RESID 33 (N): CB 35.968 35.968 37.905 -1.937 RESID 33 (N): H 8.213 8.213 7.960 0.253 RESID 34 (I): N 121.401 121.401 120.181 1.220 RESID 34 (I): HA 3.300 3.300 3.714 -0.414 RESID 34 (I): C 177.867 177.867 177.575 0.292 RESID 34 (I): CA 66.528 66.528 65.481 1.047 RESID 34 (I): CB 37.839 37.839 37.486 0.353 RESID 34 (I): H 8.087 8.087 8.122 -0.035 RESID 35 (G): N 107.275 107.275 107.647 -0.372 RESID 35 (G): C 175.048 175.048 175.766 -0.718 RESID 35 (G): CA 48.547 48.547 46.797 1.750 RESID 35 (G): H 7.922 7.922 7.683 0.239 RESID 36 (L): N 120.414 120.414 121.696 -1.282 RESID 36 (L): HA 4.048 4.048 4.087 -0.039 RESID 36 (L): C 180.804 180.804 179.043 1.761 RESID 36 (L): CA 58.063 58.063 57.317 0.746 RESID 36 (L): CB 41.701 41.701 41.514 0.187 RESID 36 (L): H 8.177 8.177 7.667 0.510 RESID 37 (E): N 120.083 120.083 119.006 1.077 RESID 37 (E): HA 4.075 4.075 4.097 -0.022 RESID 37 (E): C 179.517 179.517 179.306 0.211 RESID 37 (E): CA 58.603 58.603 58.936 -0.333 RESID 37 (E): CB 29.799 29.799 28.855 0.944 RESID 37 (E): H 7.750 7.750 7.626 0.124 RESID 38 (K): N 118.263 118.263 118.365 -0.102 RESID 38 (K): HA 3.862 3.862 3.983 -0.121 RESID 38 (K): C 179.253 179.253 178.538 0.715 RESID 38 (K): CA 57.937 57.937 58.609 -0.672 RESID 38 (K): CB 30.769 30.769 31.801 -1.032 RESID 38 (K): H 8.550 8.550 7.660 0.890 RESID 39 (N): N 118.329 118.329 117.820 0.509 RESID 39 (N): HA 4.193 4.193 4.498 -0.305 RESID 39 (N): C 179.428 179.428 177.334 2.094 RESID 39 (N): CA 56.177 56.177 55.827 0.350 RESID 39 (N): CB 38.478 38.478 38.730 -0.252 RESID 39 (N): H 8.294 8.294 8.045 0.249 RESID 40 (K): N 121.176 121.176 118.005 3.171 RESID 40 (K): HA 4.047 4.047 4.171 -0.124 RESID 40 (K): C 178.229 178.229 178.454 -0.225 RESID 40 (K): CA 59.471 59.471 58.444 1.027 RESID 40 (K): CB 32.427 32.427 32.058 0.369 RESID 40 (K): H 7.912 7.912 7.800 0.112 RESID 41 (M): N 114.548 114.548 117.438 -2.890 RESID 41 (M): HA 4.512 4.512 4.422 0.090 RESID 41 (M): C 175.915 175.915 176.918 -1.003 RESID 41 (M): CA 55.529 55.529 55.860 -0.331 RESID 41 (M): CB 34.022 34.022 32.924 1.098 RESID 41 (M): H 7.389 7.389 7.649 -0.260 RESID 42 (G): N 107.409 107.409 107.301 0.108 RESID 42 (G): C 175.041 175.041 174.790 0.251 RESID 42 (G): CA 45.335 45.335 45.421 -0.086 RESID 42 (G): H 7.929 7.929 7.603 0.326 RESID 43 (K): N 124.326 124.326 121.544 2.782 RESID 43 (K): HA 4.684 4.684 4.462 0.222 RESID 43 (K): C 176.514 176.514 176.088 0.426 RESID 43 (K): CA 53.791 53.791 54.577 -0.786 RESID 43 (K): CB 30.065 30.065 31.238 -1.173 RESID 43 (K): H 8.040 8.040 7.994 0.046 RESID 44 (V): N 121.020 121.020 121.144 -0.124 RESID 44 (V): HA 3.580 3.580 3.589 -0.009 RESID 44 (V): C 177.096 177.096 177.338 -0.242 RESID 44 (V): CA 66.166 66.166 66.050 0.116 RESID 44 (V): CB 31.869 31.869 31.738 0.131 RESID 44 (V): H 7.439 7.439 7.544 -0.105 RESID 45 (K): N 119.164 119.164 118.983 0.181 RESID 45 (K): HA 3.950 3.950 3.914 0.036 RESID 45 (K): C 179.726 179.726 178.939 0.787 RESID 45 (K): CA 60.153 60.153 59.281 0.873 RESID 45 (K): CB 31.446 31.446 31.452 -0.006 RESID 45 (K): H 8.427 8.427 8.625 -0.198 RESID 46 (E): N 118.446 118.446 119.046 -0.600 RESID 46 (E): HA 4.092 4.092 4.091 0.001 RESID 46 (E): C 178.490 178.490 178.668 -0.178 RESID 46 (E): CA 59.327 59.327 58.640 0.687 RESID 46 (E): CB 29.764 29.764 29.577 0.187 RESID 46 (E): H 7.867 7.867 7.654 0.213 RESID 47 (A): N 122.279 122.279 123.535 -1.256 RESID 47 (A): HA 3.513 3.513 3.645 -0.132 RESID 47 (A): C 178.065 178.065 178.977 -0.912 RESID 47 (A): CA 55.905 55.905 55.026 0.879 RESID 47 (A): CB 18.256 18.256 18.177 0.079 RESID 47 (A): H 8.315 8.315 7.482 0.833 RESID 48 (I): N 115.863 115.863 117.942 -2.079 RESID 48 (I): HA 3.401 3.401 3.500 -0.099 RESID 48 (I): C 176.808 176.808 177.963 -1.155 RESID 48 (I): CA 66.282 66.282 65.610 0.672 RESID 48 (I): CB 38.375 38.375 37.572 0.803 RESID 48 (I): H 8.077 8.077 8.081 -0.004 RESID 49 (E): N 116.853 116.853 118.890 -2.037 RESID 49 (E): HA 3.920 3.920 3.878 0.042 RESID 49 (E): C 179.914 179.914 179.186 0.728 RESID 49 (E): CA 59.535 59.535 59.238 0.297 RESID 49 (E): CB 28.995 28.995 28.956 0.039 RESID 49 (E): H 7.175 7.175 7.558 -0.383 RESID 50 (Y): N 117.578 117.578 119.131 -1.553 RESID 50 (Y): HA 3.774 3.774 4.180 -0.406 RESID 50 (Y): C 178.462 178.462 178.581 -0.119 RESID 50 (Y): CA 64.368 64.368 61.397 2.971 RESID 50 (Y): CB 37.345 37.345 37.978 -0.633 RESID 50 (Y): H 7.676 7.676 7.808 -0.132 RESID 51 (F): N 119.480 119.480 118.111 1.369 RESID 51 (F): HA 4.711 4.711 4.497 0.214 RESID 51 (F): C 178.720 178.720 178.018 0.702 RESID 51 (F): CA 58.958 58.958 59.983 -1.025 RESID 51 (F): CB 37.771 37.771 38.066 -0.294 RESID 51 (F): H 9.013 9.013 8.235 0.778 RESID 52 (L): N 120.365 120.365 120.594 -0.229 RESID 52 (L): HA 4.093 4.093 4.000 0.093 RESID 52 (L): C 180.229 180.229 179.053 1.176 RESID 52 (L): CA 58.252 58.252 58.229 0.023 RESID 52 (L): CB 42.160 42.160 41.492 0.668 RESID 52 (L): H 8.906 8.906 8.263 0.643 RESID 53 (R): N 119.294 119.294 119.198 0.096 RESID 53 (R): HA 3.929 3.929 3.999 -0.070 RESID 53 (R): C 179.087 179.087 178.516 0.571 RESID 53 (R): CA 59.580 59.580 59.669 -0.089 RESID 53 (R): CB 31.418 31.418 29.868 1.550 RESID 53 (R): H 7.846 7.846 8.498 -0.652 RESID 54 (A): N 121.351 121.351 121.864 -0.513 RESID 54 (A): HA 3.693 3.693 3.939 -0.246 RESID 54 (A): C 177.631 177.631 179.060 -1.429 RESID 54 (A): CA 55.115 55.115 55.338 -0.223 RESID 54 (A): CB 17.612 17.612 18.373 -0.761 RESID 54 (A): H 8.892 8.892 8.228 0.664 RESID 55 (K): N 117.135 117.135 118.871 -1.736 RESID 55 (K): HA 3.835 3.835 4.273 -0.438 RESID 55 (K): C 176.970 176.970 178.499 -1.529 RESID 55 (K): CA 60.725 60.725 59.672 1.052 RESID 55 (K): CB 32.602 32.602 32.407 0.195 RESID 55 (K): H 8.626 8.626 8.104 0.522 RESID 56 (K): N 116.695 116.695 119.894 -3.199 RESID 56 (K): HA 4.171 4.171 4.196 -0.025 RESID 56 (K): C 180.037 180.037 179.014 1.023 RESID 56 (K): CA 59.606 59.606 59.435 0.171 RESID 56 (K): CB 32.349 32.349 32.291 0.058 RESID 56 (K): H 7.652 7.652 7.932 -0.280 RESID 57 (V): N 120.809 120.809 118.034 2.775 RESID 57 (V): HA 3.753 3.753 3.734 0.019 RESID 57 (V): C 178.174 178.174 178.084 0.090 RESID 57 (V): CA 66.226 66.226 65.383 0.843 RESID 57 (V): CB 31.424 31.424 30.874 0.550 RESID 57 (V): H 7.583 7.583 7.608 -0.025 RESID 58 (F): N 118.864 118.864 119.564 -0.700 RESID 58 (F): HA 4.521 4.521 4.197 0.324 RESID 58 (F): C 179.187 179.187 177.743 1.444 RESID 58 (F): CA 59.849 59.849 61.415 -1.566 RESID 58 (F): CB 37.753 37.753 37.777 -0.024 RESID 58 (F): H 8.871 8.871 8.104 0.767 RESID 59 (D): N 119.714 119.714 119.730 -0.016 RESID 59 (D): HA 4.444 4.444 4.488 -0.044 RESID 59 (D): C 180.066 180.066 178.166 1.900 RESID 59 (D): CA 57.201 57.201 57.060 0.140 RESID 59 (D): CB 39.713 39.713 40.252 -0.539 RESID 59 (D): H 9.157 9.157 8.342 0.815 RESID 60 (A): N 124.290 124.290 121.996 2.294 RESID 60 (A): HA 4.087 4.087 3.988 0.099 RESID 60 (A): C 179.389 179.389 178.930 0.459 RESID 60 (A): CA 54.760 54.760 54.142 0.618 RESID 60 (A): CB 18.025 18.025 18.746 -0.721 RESID 60 (A): H 7.742 7.742 7.511 0.231 RESID 61 (E): N 114.493 114.493 116.080 -1.587 RESID 61 (E): HA 4.259 4.259 4.145 0.114 RESID 61 (E): C 175.970 175.970 176.275 -0.305 RESID 61 (E): CA 55.049 55.049 56.553 -1.504 RESID 61 (E): CB 29.724 29.724 30.051 -0.327 RESID 61 (E): H 7.908 7.908 7.685 0.223 RESID 62 (H): N 115.130 115.130 113.369 1.761 RESID 62 (H): HA 4.264 4.264 4.272 -0.008 RESID 62 (H): C 173.916 173.916 173.851 0.065 RESID 62 (H): CA 56.531 56.531 56.846 -0.315 RESID 62 (H): CB 26.039 26.039 27.210 -1.171 RESID 62 (H): H 7.830 7.830 7.392 0.438 RESID 63 (D): N 118.507 118.507 119.427 -0.920 RESID 63 (D): HA 4.854 4.854 4.745 0.109 RESID 63 (D): C 176.143 176.143 176.782 -0.639 RESID 63 (D): CA 52.127 52.127 53.357 -1.230 RESID 63 (D): CB 40.068 40.068 41.218 -1.150 RESID 63 (D): H 8.521 8.521 8.150 0.371 RESID 64 (T): N 119.037 119.037 121.791 -2.754 RESID 64 (T): HA 3.869 3.869 4.000 -0.131 RESID 64 (T): C 176.814 176.814 175.461 1.353 RESID 64 (T): CA 65.198 65.198 65.549 -0.352 RESID 64 (T): CB 68.315 68.315 69.031 -0.716 RESID 64 (T): H 7.907 7.907 8.161 -0.254 RESID 65 (D): N 122.892 122.892 121.275 1.617 RESID 65 (D): HA 4.287 4.287 4.251 0.036 RESID 65 (D): C 178.326 178.326 178.162 0.164 RESID 65 (D): CA 57.350 57.350 58.060 -0.710 RESID 65 (D): CB 41.121 41.121 40.127 0.994 RESID 65 (D): H 8.375 8.375 8.212 0.163 RESID 66 (G): N 109.334 109.334 106.288 3.046 RESID 66 (G): C 175.861 175.861 175.191 0.670 RESID 66 (G): CA 46.136 46.136 45.622 0.514 RESID 66 (G): H 8.234 8.234 7.819 0.415 RESID 67 (A): N 122.888 122.888 125.261 -2.373 RESID 67 (A): HA 3.892 3.892 3.986 -0.094 RESID 67 (A): C 179.384 179.384 179.429 -0.045 RESID 67 (A): CA 55.960 55.960 54.764 1.196 RESID 67 (A): CB 18.611 18.611 18.609 0.002 RESID 67 (A): H 7.949 7.949 7.522 0.427 RESID 68 (R): N 118.221 118.221 117.435 0.786 RESID 68 (R): HA 3.993 3.993 4.057 -0.064 RESID 68 (R): C 179.355 179.355 178.748 0.607 RESID 68 (R): CA 59.234 59.234 58.926 0.308 RESID 68 (R): CB 29.799 29.799 30.244 -0.445 RESID 68 (R): H 7.917 7.917 7.929 -0.012 RESID 69 (R): N 120.551 120.551 120.158 0.393 RESID 69 (R): HA 3.923 3.923 3.969 -0.046 RESID 69 (R): C 179.120 179.120 178.043 1.077 RESID 69 (R): CA 59.310 59.310 59.039 0.271 RESID 69 (R): CB 29.189 29.189 29.795 -0.606 RESID 69 (R): H 7.749 7.749 7.978 -0.229 RESID 70 (A): N 121.098 121.098 121.715 -0.617 RESID 70 (A): HA 4.016 4.016 4.181 -0.165 RESID 70 (A): C 178.438 178.438 179.215 -0.777 RESID 70 (A): CA 55.536 55.536 54.870 0.666 RESID 70 (A): CB 17.216 17.216 18.246 -1.030 RESID 70 (A): H 8.245 8.245 7.899 0.346 RESID 71 (A): N 119.333 119.333 120.234 -0.901 RESID 71 (A): HA 4.047 4.047 4.123 -0.076 RESID 71 (A): C 180.219 180.219 179.443 0.776 RESID 71 (A): CA 55.083 55.083 54.735 0.348 RESID 71 (A): CB 18.198 18.198 18.305 -0.107 RESID 71 (A): H 8.565 8.565 7.885 0.680 RESID 72 (K): N 121.188 121.188 119.385 1.803 RESID 72 (K): HA 4.107 4.107 4.026 0.081 RESID 72 (K): C 179.155 179.155 178.630 0.525 RESID 72 (K): CA 59.271 59.271 58.796 0.475 RESID 72 (K): CB 31.786 31.786 32.065 -0.279 RESID 72 (K): H 8.108 8.108 7.831 0.277 RESID 73 (S): N 116.976 116.976 114.707 2.269 RESID 73 (S): HA 3.957 3.957 4.462 -0.505 RESID 73 (S): C 176.394 176.394 176.631 -0.237 RESID 73 (S): CA 62.753 62.753 60.614 2.139 RESID 73 (S): CB 60.718 60.718 62.445 -1.727 RESID 73 (S): H 8.057 8.057 7.464 0.593 RESID 74 (L): N 123.741 123.741 122.386 1.355 RESID 74 (L): HA 3.831 3.831 3.952 -0.121 RESID 74 (L): C 176.704 176.704 178.485 -1.781 RESID 74 (L): CA 58.545 58.545 58.275 0.270 RESID 74 (L): CB 41.862 41.862 41.784 0.078 RESID 74 (L): H 8.341 8.341 8.187 0.154 RESID 75 (S): N 113.508 113.508 114.469 -0.961 RESID 75 (S): HA 4.277 4.277 4.262 0.015 RESID 75 (S): C 177.668 177.668 176.935 0.733 RESID 75 (S): CA 61.926 61.926 61.856 0.070 RESID 75 (S): CB 62.702 62.702 62.955 -0.253 RESID 75 (S): H 8.055 8.055 8.112 -0.057 RESID 76 (E): N 119.999 119.999 120.526 -0.527 RESID 76 (E): HA 4.041 4.041 4.110 -0.069 RESID 76 (E): C 178.836 178.836 178.809 0.027 RESID 76 (E): CA 58.928 58.928 58.851 0.077 RESID 76 (E): CB 29.684 29.684 29.578 0.106 RESID 76 (E): H 7.874 7.874 7.659 0.215 RESID 77 (A): N 123.551 123.551 123.084 0.467 RESID 77 (A): HA 4.242 4.242 4.122 0.120 RESID 77 (A): C 180.005 180.005 179.533 0.472 RESID 77 (A): CA 55.031 55.031 54.703 0.328 RESID 77 (A): CB 18.237 18.237 18.512 -0.275 RESID 77 (A): H 8.043 8.043 7.645 0.398 RESID 78 (Y): N 116.371 116.371 117.383 -1.012 RESID 78 (Y): HA 4.418 4.418 4.200 0.218 RESID 78 (Y): C 178.901 178.901 178.472 0.429 RESID 78 (Y): CA 60.302 60.302 61.591 -1.289 RESID 78 (Y): CB 37.416 37.416 37.817 -0.401 RESID 78 (Y): H 8.699 8.699 8.333 0.366 RESID 79 (Q): N 116.649 116.649 117.625 -0.976 RESID 79 (Q): HA 4.212 4.212 4.153 0.059 RESID 79 (Q): C 177.778 177.778 176.614 1.164 RESID 79 (Q): CA 57.922 57.922 58.451 -0.529 RESID 79 (Q): CB 28.659 28.659 28.659 0.000 RESID 79 (Q): H 7.667 7.667 7.797 -0.130 RESID 80 (K): N 118.855 118.855 117.058 1.797 RESID 80 (K): HA 4.293 4.293 4.274 0.019 RESID 80 (K): C 178.038 178.038 178.036 0.002 RESID 80 (K): CA 57.474 57.474 58.151 -0.677 RESID 80 (K): CB 32.816 32.816 32.444 0.372 RESID 80 (K): H 7.766 7.766 7.460 0.306 RESID 81 (V): N 117.863 117.863 119.283 -1.420 RESID 81 (V): HA 4.076 4.076 3.971 0.105 RESID 81 (V): C 176.805 176.805 177.339 -0.534 RESID 81 (V): CA 63.409 63.409 65.131 -1.722 RESID 81 (V): CB 32.423 32.423 32.745 -0.322 RESID 81 (V): H 7.821 7.821 7.528 0.293 RESID 82 (E): N 122.552 122.552 120.605 1.947 RESID 82 (E): HA 4.277 4.277 4.368 -0.091 RESID 82 (E): C 177.559 177.559 176.248 1.311 RESID 82 (E): CA 57.300 57.300 56.013 1.287 RESID 82 (E): CB 29.927 29.927 28.349 1.578 RESID 82 (E): H 8.329 8.329 8.121 0.208 RESID 83 (G): N 109.040 109.040 109.192 -0.152 RESID 83 (G): C 174.590 174.590 172.748 1.842 RESID 83 (G): CA 45.530 45.530 44.677 0.853 RESID 83 (G): H 8.309 8.309 7.748 0.561 RESID 84 (S): N 115.258 115.258 116.464 -1.206 RESID 84 (S): HA 4.495 4.495 4.628 -0.133 RESID 84 (S): C 175.217 175.217 173.801 1.416 RESID 84 (S): CA 58.580 58.580 58.165 0.415 RESID 84 (S): CB 63.827 63.827 65.336 -1.509 RESID 84 (S): H 8.180 8.180 8.357 -0.177 RESID 85 (G): N 110.681 110.681 111.512 -0.831 RESID 85 (G): C 174.063 174.063 173.414 0.649 RESID 85 (G): CA 45.395 45.395 44.694 0.701 RESID 85 (G): H 8.472 8.472 8.297 0.175 RESID 86 (D): N 120.537 120.537 121.440 -0.903 RESID 86 (D): HA 4.597 4.597 4.686 -0.089 RESID 86 (D): C 176.761 176.761 176.610 0.151 RESID 86 (D): CA 54.451 54.451 53.786 0.665 RESID 86 (D): CB 41.069 41.069 42.602 -1.532 RESID 86 (D): H 8.272 8.272 8.446 -0.174 RESID 87 (K): N 121.608 121.608 122.081 -0.473 RESID 87 (K): HA 4.246 4.246 4.387 -0.141 RESID 87 (K): C 177.342 177.342 176.511 0.831 RESID 87 (K): CA 56.545 56.545 55.597 0.948 RESID 87 (K): CB 32.302 32.302 33.233 -0.931 RESID 87 (K): H 8.344 8.344 8.108 0.236 RESID 88 (G): N 108.711 108.711 109.175 -0.464 RESID 88 (G): C 174.216 174.216 174.754 -0.538 RESID 88 (G): CA 45.339 45.339 45.912 -0.573 RESID 88 (G): H 8.449 8.449 8.234 0.215 RESID 89 (K): N 120.508 120.508 119.232 1.276 RESID 89 (K): HA 4.266 4.266 3.734 0.532 RESID 89 (K): C 176.464 176.464 174.961 1.503 RESID 89 (K): CA 56.214 56.214 54.378 1.836 RESID 89 (K): CB 32.824 32.824 34.225 -1.401 RESID 89 (K): H 7.958 7.958 7.818 0.140 RESID 90 (I): N 121.127 121.127 117.789 3.338 RESID 90 (I): HA 4.091 4.091 3.770 0.321 RESID 90 (I): C 175.896 175.896 174.650 1.246 RESID 90 (I): CA 61.022 61.022 61.537 -0.515 RESID 90 (I): CB 38.488 38.488 36.614 1.874 RESID 90 (I): H 8.005 8.005 7.934 0.071 RESID 91 (F): N 123.843 123.843 121.883 1.960 RESID 91 (F): HA 4.615 4.615 4.520 0.095 RESID 91 (F): C 175.327 175.327 176.254 -0.927 RESID 91 (F): CA 57.565 57.565 57.898 -0.333 RESID 91 (F): CB 39.457 39.457 39.355 0.103 RESID 91 (F): H 8.283 8.283 7.826 0.457 RESID 92 (Q): N 122.349 122.349 123.824 -1.475 RESID 92 (Q): HA 4.296 4.296 4.279 0.017 RESID 92 (Q): C 175.338 175.338 175.651 -0.313 RESID 92 (Q): CA 55.492 55.492 55.724 -0.232 RESID 92 (Q): CB 29.708 29.708 29.362 0.346 RESID 92 (Q): H 8.212 8.212 8.471 -0.259 RESID 93 (K): N 123.137 123.137 125.187 -2.050 RESID 93 (K): HA 4.250 4.250 4.312 -0.062 RESID 93 (K): C 176.492 176.492 177.557 -1.065 RESID 93 (K): CA 56.272 56.272 56.229 0.043 RESID 93 (K): CB 33.055 33.055 33.178 -0.123 RESID 93 (K): H 8.364 8.364 8.501 -0.137 RESID 94 (E): N 122.671 122.671 126.334 -3.663 RESID 94 (E): HA 4.246 4.246 4.077 0.169 RESID 94 (E): C 177.008 177.008 176.924 0.084 RESID 94 (E): CA 56.848 56.848 57.654 -0.806 RESID 94 (E): CB 30.054 30.054 29.881 0.173 RESID 94 (E): H 8.571 8.571 8.827 -0.256 RESID 95 (G): N 110.337 110.337 109.302 1.035 RESID 95 (G): C 174.070 174.070 175.460 -1.390 RESID 95 (G): CA 45.191 45.191 45.360 -0.169 RESID 95 (G): H 8.490 8.490 8.065 0.425 RESID 96 (E): N 120.183 120.183 120.621 -0.438 RESID 96 (E): HA 4.339 4.339 4.042 0.297 RESID 96 (E): C 176.463 176.463 176.751 -0.288 RESID 96 (E): CA 56.204 56.204 57.238 -1.034 RESID 96 (E): CB 30.433 30.433 29.749 0.684 RESID 96 (E): H 8.142 8.142 8.750 -0.608 RESID 97 (S): N 116.979 116.979 112.928 4.051 RESID 97 (S): HA 4.472 4.472 4.122 0.350 RESID 97 (S): C 174.162 174.162 173.919 0.243 RESID 97 (S): CA 58.070 58.070 58.525 -0.455 RESID 97 (S): CB 63.710 63.710 62.132 1.578 RESID 97 (S): H 8.381 8.381 8.388 -0.007 RESID 98 (I): N 122.626 122.626 116.927 5.699 RESID 98 (I): HA 4.201 4.201 4.187 0.014 RESID 98 (I): C 175.921 175.921 176.827 -0.906 RESID 98 (I): CA 60.947 60.947 60.399 0.548 RESID 98 (I): CB 38.616 38.616 38.734 -0.118 RESID 98 (I): H 8.216 8.216 7.706 0.510 RESID 99 (L): N 126.765 126.765 122.170 4.595 RESID 99 (L): HA 4.399 4.399 4.532 -0.133 RESID 99 (L): C 176.093 176.093 176.311 -0.218 RESID 99 (L): CA 54.853 54.853 55.134 -0.281 RESID 99 (L): CB 42.135 42.135 40.392 1.743 RESID 99 (L): H 8.326 8.326 8.315 0.011 N HA C CA CB H RESID 3 (S): -4.741 0.265 -1.326 -0.625 -0.394 0.363 RESID 4 (P): ----- 0.344 -0.421 0.001 -0.109 ----- RESID 5 (D): -1.742 0.065 0.719 -0.657 0.041 -0.608 RESID 6 (E): 3.055 0.103 0.367 -0.203 0.045 0.126 RESID 7 (N): 1.530 0.038 -0.270 -0.487 -1.088 0.593 RESID 8 (I): -0.794 0.184 ----- 0.930 0.032 1.305 RESID 9 (A): 0.508 0.014 1.166 0.291 -0.499 0.009 RESID 10 (K): -0.457 -0.003 1.136 0.047 -0.520 0.443 RESID 11 (F): 4.026 0.345 -0.185 0.737 0.997 0.795 RESID 12 (E): 1.908 0.040 0.939 0.431 0.245 0.826 RESID 13 (K): 0.159 0.064 0.376 0.366 0.104 0.086 RESID 14 (A): 2.150 0.028 1.081 0.025 -0.369 0.284 RESID 15 (Y): ----- -0.296 -1.512 0.761 -0.689 0.966 RESID 16 (K): 1.181 0.127 0.065 0.045 0.461 0.096 RESID 17 (K): 0.457 -0.168 ----- -0.942 -0.421 0.187 RESID 18 (A): -1.185 0.321 0.973 -0.916 0.517 0.126 RESID 19 (E): 1.893 0.373 1.507 0.665 0.242 0.819 RESID 20 (E): 2.612 -0.057 -0.151 0.395 0.363 0.011 RESID 21 (L): -0.787 0.037 0.130 -0.403 -0.472 -0.087 RESID 22 (N): 4.589 -0.051 -0.192 0.219 0.545 0.402 RESID 23 (Q): -0.712 0.144 0.337 -1.409 0.163 0.672 RESID 24 (G): -0.187 ----- 0.005 0.957 ----- -0.030 RESID 25 (E): -2.002 -0.034 -2.088 0.488 -0.327 0.933 RESID 26 (L): ----- 0.161 1.127 -0.550 -0.628 -0.461 RESID 27 (M): 3.636 -0.307 ----- 0.261 2.265 0.117 RESID 28 (G): -0.752 ----- -0.770 1.273 ----- 0.422 RESID 29 (R): -2.114 -0.050 -0.653 0.460 0.205 0.089 RESID 30 (A): -1.329 0.073 -0.249 0.744 -0.065 0.074 RESID 31 (L): -2.613 0.116 -0.664 0.200 0.708 0.381 RESID 32 (Y): -0.873 -0.292 -1.418 0.172 0.106 -0.091 RESID 33 (N): -0.340 -0.245 0.588 0.689 -1.937 0.253 RESID 34 (I): 1.220 -0.414 0.292 1.047 0.353 -0.035 RESID 35 (G): -0.372 ----- -0.718 1.750 ----- 0.239 RESID 36 (L): -1.282 -0.039 1.761 0.746 0.187 0.510 RESID 37 (E): 1.077 -0.022 0.211 -0.333 0.944 0.124 RESID 38 (K): -0.102 -0.121 0.715 -0.672 -1.032 0.890 RESID 39 (N): 0.509 -0.305 2.094 0.350 -0.252 0.249 RESID 40 (K): 3.171 -0.124 -0.225 1.027 0.369 0.112 RESID 41 (M): -2.890 0.090 -1.003 -0.331 1.098 -0.260 RESID 42 (G): 0.108 ----- 0.251 -0.086 ----- 0.326 RESID 43 (K): 2.782 0.222 0.426 -0.786 -1.173 0.046 RESID 44 (V): -0.124 -0.009 -0.242 0.116 0.131 -0.105 RESID 45 (K): 0.181 0.036 0.787 0.873 -0.006 -0.198 RESID 46 (E): -0.600 0.001 -0.178 0.687 0.187 0.213 RESID 47 (A): -1.256 -0.132 -0.912 0.879 0.079 0.833 RESID 48 (I): -2.079 -0.099 -1.155 0.672 0.803 -0.004 RESID 49 (E): -2.037 0.042 0.728 0.297 0.039 -0.383 RESID 50 (Y): -1.553 -0.406 -0.119 2.971 -0.633 -0.132 RESID 51 (F): 1.369 0.214 0.702 -1.025 -0.294 0.778 RESID 52 (L): -0.229 0.093 1.176 0.023 0.668 0.643 RESID 53 (R): 0.096 -0.070 0.571 -0.089 1.550 -0.652 RESID 54 (A): -0.513 -0.246 -1.429 -0.223 -0.761 0.664 RESID 55 (K): -1.736 -0.438 -1.529 1.052 0.195 0.522 RESID 56 (K): -3.199 -0.025 1.023 0.171 0.058 -0.280 RESID 57 (V): 2.775 0.019 0.090 0.843 0.550 -0.025 RESID 58 (F): -0.700 0.324 1.444 -1.566 -0.024 0.767 RESID 59 (D): -0.016 -0.044 1.900 0.140 -0.539 0.815 RESID 60 (A): 2.294 0.099 0.459 0.618 -0.721 0.231 RESID 61 (E): -1.587 0.114 -0.305 -1.504 -0.327 0.223 RESID 62 (H): 1.761 -0.008 0.065 -0.315 -1.171 0.438 RESID 63 (D): -0.920 0.109 -0.639 -1.230 -1.150 0.371 RESID 64 (T): -2.754 -0.131 1.353 -0.352 -0.716 -0.254 RESID 65 (D): 1.617 0.036 0.164 -0.710 0.994 0.163 RESID 66 (G): 3.046 ----- 0.670 0.514 ----- 0.415 RESID 67 (A): -2.373 -0.094 -0.045 1.196 0.002 0.427 RESID 68 (R): 0.786 -0.064 0.607 0.308 -0.445 -0.012 RESID 69 (R): 0.393 -0.046 1.077 0.271 -0.606 -0.229 RESID 70 (A): -0.617 -0.165 -0.777 0.666 -1.030 0.346 RESID 71 (A): -0.901 -0.076 0.776 0.348 -0.107 0.680 RESID 72 (K): 1.803 0.081 0.525 0.475 -0.279 0.277 RESID 73 (S): 2.269 -0.505 -0.237 2.139 -1.727 0.593 RESID 74 (L): 1.355 -0.121 -1.781 0.270 0.078 0.154 RESID 75 (S): -0.961 0.015 0.733 0.070 -0.253 -0.057 RESID 76 (E): -0.527 -0.069 0.027 0.077 0.106 0.215 RESID 77 (A): 0.467 0.120 0.472 0.328 -0.275 0.398 RESID 78 (Y): -1.012 0.218 0.429 -1.289 -0.401 0.366 RESID 79 (Q): -0.976 0.059 1.164 -0.529 0.000 -0.130 RESID 80 (K): 1.797 0.019 0.002 -0.677 0.372 0.306 RESID 81 (V): -1.420 0.105 -0.534 -1.722 -0.322 0.293 RESID 82 (E): 1.947 -0.091 1.311 1.287 1.578 0.208 RESID 83 (G): -0.152 ----- 1.842 0.853 ----- 0.561 RESID 84 (S): -1.206 -0.133 1.416 0.415 -1.509 -0.177 RESID 85 (G): -0.831 ----- 0.649 0.701 ----- 0.175 RESID 86 (D): -0.903 -0.089 0.151 0.665 -1.532 -0.174 RESID 87 (K): -0.473 -0.141 0.831 0.948 -0.931 0.236 RESID 88 (G): -0.464 ----- -0.538 -0.573 ----- 0.215 RESID 89 (K): 1.276 0.532 1.503 1.836 -1.401 0.140 RESID 90 (I): 3.338 0.321 1.246 -0.515 1.874 0.071 RESID 91 (F): 1.960 0.095 -0.927 -0.333 0.103 0.457 RESID 92 (Q): -1.475 0.017 -0.313 -0.232 0.346 -0.259 RESID 93 (K): -2.050 -0.062 -1.065 0.043 -0.123 -0.137 RESID 94 (E): -3.663 0.169 0.084 -0.806 0.173 -0.256 RESID 95 (G): 1.035 ----- -1.390 -0.169 ----- 0.425 RESID 96 (E): -0.438 0.297 -0.288 -1.034 0.684 -0.608 RESID 97 (S): 4.051 0.350 0.243 -0.455 1.578 -0.007 RESID 98 (I): 5.699 0.014 -0.906 0.548 -0.118 0.510 RESID 99 (L): 4.595 -0.133 -0.218 -0.281 1.743 0.011 DATA CS_STAT_INFO N RMS: 1.984 ppm Count: 94 Average Difference: -0.186 +/- 1.986 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 108 Average Difference: 0.003 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 95 Average Difference: -0.153 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 98 Average Difference: -0.144 +/- 0.806 ppm DATA CS_STAT_INFO CB RMS: 0.789 ppm Count: 88 Average Difference: 0.040 +/- 0.792 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 96 Average Difference: -0.223 +/- 0.374 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 173.636 0.255 RESID 2 (G): CA 44.831 44.831 44.696 0.135 RESID 3 (S): N 117.545 117.545 116.679 0.866 RESID 3 (S): HA 4.799 4.799 4.493 0.306 RESID 3 (S): C 173.162 173.162 173.584 -0.422 RESID 3 (S): CA 56.530 56.530 56.101 0.429 RESID 3 (S): CB 63.002 63.002 63.597 -0.595 RESID 3 (S): H 8.428 8.428 7.626 0.802 RESID 4 (P): HA 4.644 4.644 4.533 0.111 RESID 4 (P): C 178.093 178.093 178.216 -0.123 RESID 4 (P): CA 65.378 65.378 64.574 0.804 RESID 4 (P): CB 31.965 31.965 32.162 -0.197 RESID 5 (D): N 115.270 115.270 117.057 -1.787 RESID 5 (D): HA 4.353 4.353 4.244 0.109 RESID 5 (D): C 178.915 178.915 178.010 0.905 RESID 5 (D): CA 56.796 56.796 57.761 -0.965 RESID 5 (D): CB 40.690 40.690 40.715 -0.025 RESID 5 (D): H 8.233 8.233 8.730 -0.497 RESID 6 (E): N 121.390 121.390 118.410 2.980 RESID 6 (E): HA 4.027 4.027 3.950 0.077 RESID 6 (E): C 178.836 178.836 178.966 -0.130 RESID 6 (E): CA 58.594 58.594 59.114 -0.520 RESID 6 (E): CB 29.641 29.641 29.176 0.465 RESID 6 (E): H 7.770 7.770 7.744 0.026 RESID 7 (N): N 119.966 119.966 117.577 2.389 RESID 7 (N): HA 4.155 4.155 4.141 0.014 RESID 7 (N): C 176.723 176.723 177.416 -0.693 RESID 7 (N): CA 55.007 55.007 55.343 -0.336 RESID 7 (N): CB 36.627 36.627 38.044 -1.417 RESID 7 (N): H 8.378 8.378 7.355 1.023 RESID 8 (I): N 119.915 119.915 121.169 -1.254 RESID 8 (I): HA 3.608 3.608 3.642 -0.034 RESID 8 (I): CA 66.495 66.495 65.777 0.718 RESID 8 (I): CB 37.558 37.558 37.630 -0.072 RESID 8 (I): H 8.626 8.626 8.182 0.444 RESID 9 (A): N 121.268 121.268 121.183 0.085 RESID 9 (A): HA 4.235 4.235 4.224 0.011 RESID 9 (A): C 180.624 180.624 179.585 1.039 RESID 9 (A): CA 54.922 54.922 55.117 -0.195 RESID 9 (A): CB 17.710 17.710 18.397 -0.687 RESID 9 (A): H 7.597 7.597 7.652 -0.055 RESID 10 (K): N 118.798 118.798 118.554 0.244 RESID 10 (K): HA 4.011 4.011 4.019 -0.008 RESID 10 (K): C 180.034 180.034 179.155 0.879 RESID 10 (K): CA 59.264 59.264 58.915 0.349 RESID 10 (K): CB 31.744 31.744 32.048 -0.304 RESID 10 (K): H 7.569 7.569 7.208 0.361 RESID 11 (F): N 121.394 121.394 118.783 2.611 RESID 11 (F): HA 4.728 4.728 4.368 0.360 RESID 11 (F): C 178.445 178.445 178.298 0.147 RESID 11 (F): CA 59.549 59.549 59.290 0.259 RESID 11 (F): CB 39.001 39.001 38.077 0.924 RESID 11 (F): H 8.347 8.347 7.802 0.545 RESID 12 (E): N 121.864 121.864 120.331 1.533 RESID 12 (E): HA 4.127 4.127 4.121 0.006 RESID 12 (E): C 179.600 179.600 178.956 0.644 RESID 12 (E): CA 59.803 59.803 59.670 0.133 RESID 12 (E): CB 29.488 29.488 29.349 0.139 RESID 12 (E): H 9.184 9.184 8.358 0.826 RESID 13 (K): N 120.472 120.472 119.694 0.778 RESID 13 (K): HA 4.127 4.127 4.127 -0.000 RESID 13 (K): C 179.120 179.120 178.975 0.145 RESID 13 (K): CA 59.308 59.308 59.283 0.025 RESID 13 (K): CB 32.147 32.147 32.410 -0.263 RESID 13 (K): H 7.800 7.800 7.801 -0.001 RESID 14 (A): N 122.753 122.753 121.614 1.139 RESID 14 (A): HA 4.205 4.205 4.220 -0.015 RESID 14 (A): C 180.640 180.640 179.580 1.060 RESID 14 (A): CA 54.756 54.756 54.761 -0.005 RESID 14 (A): CB 17.913 17.913 18.236 -0.323 RESID 14 (A): H 8.001 8.001 8.130 -0.129 RESID 15 (Y): HA 3.850 3.850 4.176 -0.326 RESID 15 (Y): C 175.898 175.898 177.557 -1.659 RESID 15 (Y): CA 62.008 62.008 61.162 0.846 RESID 15 (Y): CB 37.756 37.756 38.403 -0.647 RESID 15 (Y): H 8.906 8.906 7.876 1.030 RESID 16 (K): N 119.082 119.082 118.042 1.040 RESID 16 (K): HA 3.985 3.985 3.789 0.196 RESID 16 (K): C 179.068 179.068 178.659 0.409 RESID 16 (K): CA 58.622 58.622 59.699 -1.077 RESID 16 (K): CB 32.131 32.131 32.207 -0.076 RESID 16 (K): H 8.059 8.059 7.774 0.285 RESID 17 (K): N 119.708 119.708 120.145 -0.437 RESID 17 (K): HA 4.142 4.142 4.296 -0.154 RESID 17 (K): CA 57.951 57.951 59.223 -1.272 RESID 17 (K): CB 31.802 31.802 32.527 -0.725 RESID 17 (K): H 7.900 7.900 7.832 0.068 RESID 18 (A): N 120.860 120.860 121.372 -0.512 RESID 18 (A): HA 4.329 4.329 4.064 0.265 RESID 18 (A): C 179.572 179.572 179.037 0.535 RESID 18 (A): CA 54.110 54.110 55.024 -0.914 RESID 18 (A): CB 18.782 18.782 18.115 0.667 RESID 18 (A): H 7.854 7.854 8.004 -0.150 RESID 19 (E): N 120.904 120.904 118.511 2.393 RESID 19 (E): HA 4.240 4.240 3.926 0.314 RESID 19 (E): C 180.268 180.268 178.831 1.437 RESID 19 (E): CA 59.147 59.147 58.497 0.650 RESID 19 (E): CB 29.889 29.889 29.460 0.429 RESID 19 (E): H 8.690 8.690 7.764 0.926 RESID 20 (E): N 120.868 120.868 119.240 1.628 RESID 20 (E): HA 4.024 4.024 4.065 -0.041 RESID 20 (E): C 177.975 177.975 178.606 -0.631 RESID 20 (E): CA 58.935 58.935 58.683 0.252 RESID 20 (E): CB 29.549 29.549 29.757 -0.208 RESID 20 (E): H 7.898 7.898 7.673 0.225 RESID 21 (L): N 116.701 116.701 116.752 -0.051 RESID 21 (L): HA 4.351 4.351 4.225 0.126 RESID 21 (L): C 176.199 176.199 176.911 -0.712 RESID 21 (L): CA 54.158 54.158 55.012 -0.854 RESID 21 (L): CB 41.776 41.776 42.364 -0.588 RESID 21 (L): H 7.393 7.393 7.525 -0.132 RESID 22 (N): N 118.557 118.557 114.470 4.087 RESID 22 (N): HA 4.278 4.278 4.309 -0.031 RESID 22 (N): C 174.436 174.436 174.285 0.151 RESID 22 (N): CA 54.104 54.104 54.018 0.086 RESID 22 (N): CB 37.364 37.364 37.852 -0.488 RESID 22 (N): H 7.994 7.994 7.802 0.192 RESID 23 (Q): N 118.344 118.344 118.166 0.178 RESID 23 (Q): HA 4.557 4.557 4.363 0.194 RESID 23 (Q): C 176.685 176.685 176.636 0.049 RESID 23 (Q): CA 53.983 53.983 55.924 -1.941 RESID 23 (Q): CB 27.770 27.770 28.705 -0.935 RESID 23 (Q): H 8.378 8.378 7.545 0.833 RESID 24 (G): N 113.071 113.071 113.582 -0.511 RESID 24 (G): C 175.286 175.286 175.226 0.060 RESID 24 (G): CA 47.823 47.823 46.567 1.256 RESID 24 (G): H 8.468 8.468 8.614 -0.146 RESID 25 (E): N 120.717 120.717 122.000 -1.283 RESID 25 (E): HA 4.124 4.124 4.156 -0.032 RESID 25 (E): C 176.495 176.495 178.334 -1.839 RESID 25 (E): CA 59.621 59.621 59.067 0.554 RESID 25 (E): CB 28.636 28.636 28.773 -0.137 RESID 25 (E): H 9.067 9.067 8.419 0.648 RESID 26 (L): HA 4.222 4.222 4.093 0.129 RESID 26 (L): C 180.590 180.590 179.500 1.090 RESID 26 (L): CA 56.882 56.882 57.511 -0.629 RESID 26 (L): CB 41.231 41.231 41.866 -0.635 RESID 26 (L): H 7.165 7.165 7.383 -0.218 RESID 27 (M): N 121.053 121.053 117.209 3.844 RESID 27 (M): HA 3.932 3.932 4.260 -0.328 RESID 27 (M): CA 59.980 59.980 59.740 0.240 RESID 27 (M): CB 34.537 34.537 32.327 2.210 RESID 27 (M): H 8.203 8.203 8.113 0.090 RESID 28 (G): N 106.038 106.038 107.159 -1.121 RESID 28 (G): C 174.900 174.900 175.747 -0.847 RESID 28 (G): CA 47.672 47.672 46.508 1.164 RESID 28 (G): H 8.527 8.527 8.122 0.405 RESID 29 (R): N 120.201 120.201 121.930 -1.729 RESID 29 (R): HA 4.195 4.195 4.248 -0.053 RESID 29 (R): C 178.065 178.065 178.598 -0.533 RESID 29 (R): CA 59.974 59.974 59.395 0.579 RESID 29 (R): CB 30.416 30.416 30.181 0.235 RESID 29 (R): H 8.224 8.224 8.182 0.042 RESID 30 (A): N 121.394 121.394 122.982 -1.588 RESID 30 (A): HA 4.197 4.197 4.044 0.153 RESID 30 (A): C 179.433 179.433 179.642 -0.209 RESID 30 (A): CA 55.838 55.838 55.158 0.680 RESID 30 (A): CB 18.269 18.269 18.285 -0.016 RESID 30 (A): H 7.876 7.876 7.984 -0.108 RESID 31 (L): N 116.122 116.122 118.419 -2.297 RESID 31 (L): HA 4.003 4.003 3.899 0.104 RESID 31 (L): C 178.416 178.416 179.012 -0.596 RESID 31 (L): CA 57.921 57.921 57.587 0.334 RESID 31 (L): CB 42.463 42.463 41.766 0.697 RESID 31 (L): H 8.084 8.084 7.738 0.346 RESID 32 (Y): N 119.225 119.225 120.519 -1.294 RESID 32 (Y): HA 4.063 4.063 4.343 -0.280 RESID 32 (Y): C 176.310 176.310 177.699 -1.389 RESID 32 (Y): CA 61.992 61.992 61.476 0.516 RESID 32 (Y): CB 38.659 38.659 38.583 0.076 RESID 32 (Y): H 8.562 8.562 8.616 -0.054 RESID 33 (N): N 116.880 116.880 118.008 -1.128 RESID 33 (N): HA 4.068 4.068 4.146 -0.078 RESID 33 (N): C 178.353 178.353 177.606 0.747 RESID 33 (N): CA 55.858 55.858 55.873 -0.015 RESID 33 (N): CB 35.968 35.968 37.359 -1.391 RESID 33 (N): H 8.213 8.213 8.175 0.038 RESID 34 (I): N 121.401 121.401 120.257 1.144 RESID 34 (I): HA 3.300 3.300 3.594 -0.294 RESID 34 (I): C 177.867 177.867 177.753 0.114 RESID 34 (I): CA 66.528 66.528 65.440 1.088 RESID 34 (I): CB 37.839 37.839 37.102 0.737 RESID 34 (I): H 8.087 8.087 7.949 0.138 RESID 35 (G): N 107.275 107.275 107.891 -0.616 RESID 35 (G): C 175.048 175.048 175.758 -0.710 RESID 35 (G): CA 48.547 48.547 46.868 1.679 RESID 35 (G): H 7.922 7.922 7.847 0.075 RESID 36 (L): N 120.414 120.414 122.089 -1.675 RESID 36 (L): HA 4.048 4.048 4.052 -0.004 RESID 36 (L): C 180.804 180.804 179.244 1.560 RESID 36 (L): CA 58.063 58.063 57.356 0.707 RESID 36 (L): CB 41.701 41.701 41.485 0.216 RESID 36 (L): H 8.177 8.177 7.888 0.289 RESID 37 (E): N 120.083 120.083 118.838 1.245 RESID 37 (E): HA 4.075 4.075 4.049 0.026 RESID 37 (E): C 179.517 179.517 179.318 0.199 RESID 37 (E): CA 58.603 58.603 58.788 -0.185 RESID 37 (E): CB 29.799 29.799 28.940 0.859 RESID 37 (E): H 7.750 7.750 8.238 -0.488 RESID 38 (K): N 118.263 118.263 118.780 -0.517 RESID 38 (K): HA 3.862 3.862 4.052 -0.190 RESID 38 (K): C 179.253 179.253 178.596 0.657 RESID 38 (K): CA 57.937 57.937 58.501 -0.564 RESID 38 (K): CB 30.769 30.769 31.989 -1.220 RESID 38 (K): H 8.550 8.550 7.905 0.645 RESID 39 (N): N 118.329 118.329 117.868 0.461 RESID 39 (N): HA 4.193 4.193 4.500 -0.307 RESID 39 (N): C 179.428 179.428 177.339 2.089 RESID 39 (N): CA 56.177 56.177 55.913 0.264 RESID 39 (N): CB 38.478 38.478 38.722 -0.244 RESID 39 (N): H 8.294 8.294 8.107 0.187 RESID 40 (K): N 121.176 121.176 117.337 3.839 RESID 40 (K): HA 4.047 4.047 4.014 0.033 RESID 40 (K): C 178.229 178.229 178.451 -0.222 RESID 40 (K): CA 59.471 59.471 58.565 0.906 RESID 40 (K): CB 32.427 32.427 32.096 0.331 RESID 40 (K): H 7.912 7.912 7.888 0.024 RESID 41 (M): N 114.548 114.548 117.970 -3.422 RESID 41 (M): HA 4.512 4.512 4.340 0.172 RESID 41 (M): C 175.915 175.915 176.364 -0.449 RESID 41 (M): CA 55.529 55.529 56.482 -0.953 RESID 41 (M): CB 34.022 34.022 33.099 0.923 RESID 41 (M): H 7.389 7.389 7.415 -0.026 RESID 42 (G): N 107.409 107.409 106.673 0.736 RESID 42 (G): C 175.041 175.041 175.111 -0.070 RESID 42 (G): CA 45.335 45.335 45.632 -0.297 RESID 42 (G): H 7.929 7.929 7.591 0.338 RESID 43 (K): N 124.326 124.326 123.094 1.232 RESID 43 (K): HA 4.684 4.684 4.404 0.280 RESID 43 (K): C 176.514 176.514 176.513 0.001 RESID 43 (K): CA 53.791 53.791 55.105 -1.314 RESID 43 (K): CB 30.065 30.065 30.899 -0.834 RESID 43 (K): H 8.040 8.040 8.118 -0.078 RESID 44 (V): N 121.020 121.020 121.398 -0.378 RESID 44 (V): HA 3.580 3.580 3.643 -0.063 RESID 44 (V): C 177.096 177.096 177.406 -0.310 RESID 44 (V): CA 66.166 66.166 66.401 -0.235 RESID 44 (V): CB 31.869 31.869 31.909 -0.040 RESID 44 (V): H 7.439 7.439 7.919 -0.480 RESID 45 (K): N 119.164 119.164 120.366 -1.202 RESID 45 (K): HA 3.950 3.950 3.991 -0.041 RESID 45 (K): C 179.726 179.726 178.692 1.034 RESID 45 (K): CA 60.153 60.153 60.245 -0.092 RESID 45 (K): CB 31.446 31.446 31.762 -0.317 RESID 45 (K): H 8.427 8.427 8.505 -0.078 RESID 46 (E): N 118.446 118.446 119.362 -0.916 RESID 46 (E): HA 4.092 4.092 4.302 -0.210 RESID 46 (E): C 178.490 178.490 178.784 -0.294 RESID 46 (E): CA 59.327 59.327 59.168 0.159 RESID 46 (E): CB 29.764 29.764 29.571 0.193 RESID 46 (E): H 7.867 7.867 8.422 -0.555 RESID 47 (A): N 122.279 122.279 122.983 -0.704 RESID 47 (A): HA 3.513 3.513 3.703 -0.190 RESID 47 (A): C 178.065 178.065 178.954 -0.889 RESID 47 (A): CA 55.905 55.905 54.996 0.909 RESID 47 (A): CB 18.256 18.256 18.166 0.090 RESID 47 (A): H 8.315 8.315 7.787 0.528 RESID 48 (I): N 115.863 115.863 118.361 -2.498 RESID 48 (I): HA 3.401 3.401 3.525 -0.124 RESID 48 (I): C 176.808 176.808 178.056 -1.248 RESID 48 (I): CA 66.282 66.282 65.575 0.707 RESID 48 (I): CB 38.375 38.375 37.717 0.658 RESID 48 (I): H 8.077 8.077 7.867 0.210 RESID 49 (E): N 116.853 116.853 118.824 -1.971 RESID 49 (E): HA 3.920 3.920 3.831 0.089 RESID 49 (E): C 179.914 179.914 179.112 0.802 RESID 49 (E): CA 59.535 59.535 59.664 -0.129 RESID 49 (E): CB 28.995 28.995 29.310 -0.315 RESID 49 (E): H 7.175 7.175 7.540 -0.365 RESID 50 (Y): N 117.578 117.578 118.982 -1.404 RESID 50 (Y): HA 3.774 3.774 4.181 -0.407 RESID 50 (Y): C 178.462 178.462 178.225 0.237 RESID 50 (Y): CA 64.368 64.368 61.327 3.041 RESID 50 (Y): CB 37.345 37.345 38.087 -0.743 RESID 50 (Y): H 7.676 7.676 7.636 0.040 RESID 51 (F): N 119.480 119.480 118.110 1.370 RESID 51 (F): HA 4.711 4.711 4.478 0.233 RESID 51 (F): C 178.720 178.720 178.035 0.685 RESID 51 (F): CA 58.958 58.958 59.921 -0.963 RESID 51 (F): CB 37.771 37.771 37.961 -0.190 RESID 51 (F): H 9.013 9.013 8.091 0.922 RESID 52 (L): N 120.365 120.365 120.412 -0.047 RESID 52 (L): HA 4.093 4.093 4.011 0.082 RESID 52 (L): C 180.229 180.229 179.068 1.161 RESID 52 (L): CA 58.252 58.252 58.396 -0.144 RESID 52 (L): CB 42.160 42.160 41.423 0.737 RESID 52 (L): H 8.906 8.906 8.315 0.591 RESID 53 (R): N 119.294 119.294 118.926 0.368 RESID 53 (R): HA 3.929 3.929 3.979 -0.050 RESID 53 (R): C 179.087 179.087 178.564 0.523 RESID 53 (R): CA 59.580 59.580 59.549 0.031 RESID 53 (R): CB 31.418 31.418 29.943 1.475 RESID 53 (R): H 7.846 7.846 8.059 -0.213 RESID 54 (A): N 121.351 121.351 121.569 -0.218 RESID 54 (A): HA 3.693 3.693 3.903 -0.210 RESID 54 (A): C 177.631 177.631 179.070 -1.439 RESID 54 (A): CA 55.115 55.115 55.295 -0.180 RESID 54 (A): CB 17.612 17.612 18.327 -0.715 RESID 54 (A): H 8.892 8.892 8.243 0.649 RESID 55 (K): N 117.135 117.135 118.703 -1.568 RESID 55 (K): HA 3.835 3.835 4.275 -0.440 RESID 55 (K): C 176.970 176.970 178.536 -1.566 RESID 55 (K): CA 60.725 60.725 59.916 0.809 RESID 55 (K): CB 32.602 32.602 32.401 0.201 RESID 55 (K): H 8.626 8.626 8.151 0.475 RESID 56 (K): N 116.695 116.695 119.293 -2.598 RESID 56 (K): HA 4.171 4.171 4.124 0.047 RESID 56 (K): C 180.037 180.037 179.240 0.797 RESID 56 (K): CA 59.606 59.606 59.344 0.262 RESID 56 (K): CB 32.349 32.349 32.393 -0.044 RESID 56 (K): H 7.652 7.652 7.722 -0.070 RESID 57 (V): N 120.809 120.809 119.075 1.734 RESID 57 (V): HA 3.753 3.753 3.711 0.042 RESID 57 (V): C 178.174 178.174 177.989 0.185 RESID 57 (V): CA 66.226 66.226 65.630 0.596 RESID 57 (V): CB 31.424 31.424 30.819 0.605 RESID 57 (V): H 7.583 7.583 7.513 0.070 RESID 58 (F): N 118.864 118.864 119.707 -0.843 RESID 58 (F): HA 4.521 4.521 4.114 0.407 RESID 58 (F): C 179.187 179.187 178.025 1.162 RESID 58 (F): CA 59.849 59.849 61.607 -1.758 RESID 58 (F): CB 37.753 37.753 37.769 -0.016 RESID 58 (F): H 8.871 8.871 7.836 1.035 RESID 59 (D): N 119.714 119.714 119.654 0.060 RESID 59 (D): HA 4.444 4.444 4.441 0.003 RESID 59 (D): C 180.066 180.066 178.626 1.440 RESID 59 (D): CA 57.201 57.201 58.021 -0.820 RESID 59 (D): CB 39.713 39.713 40.459 -0.746 RESID 59 (D): H 9.157 9.157 8.571 0.586 RESID 60 (A): N 124.290 124.290 120.704 3.586 RESID 60 (A): HA 4.087 4.087 4.139 -0.052 RESID 60 (A): C 179.389 179.389 178.865 0.524 RESID 60 (A): CA 54.760 54.760 54.382 0.378 RESID 60 (A): CB 18.025 18.025 18.748 -0.724 RESID 60 (A): H 7.742 7.742 7.358 0.384 RESID 61 (E): N 114.493 114.493 115.387 -0.894 RESID 61 (E): HA 4.259 4.259 4.154 0.105 RESID 61 (E): C 175.970 175.970 175.921 0.049 RESID 61 (E): CA 55.049 55.049 55.885 -0.836 RESID 61 (E): CB 29.724 29.724 29.780 -0.056 RESID 61 (E): H 7.908 7.908 7.707 0.201 RESID 62 (H): N 115.130 115.130 112.989 2.141 RESID 62 (H): HA 4.264 4.264 4.209 0.055 RESID 62 (H): C 173.916 173.916 174.207 -0.291 RESID 62 (H): CA 56.531 56.531 56.661 -0.130 RESID 62 (H): CB 26.039 26.039 27.224 -1.185 RESID 62 (H): H 7.830 7.830 7.549 0.281 RESID 63 (D): N 118.507 118.507 119.949 -1.442 RESID 63 (D): HA 4.854 4.854 4.759 0.095 RESID 63 (D): C 176.143 176.143 176.193 -0.050 RESID 63 (D): CA 52.127 52.127 53.297 -1.171 RESID 63 (D): CB 40.068 40.068 40.636 -0.568 RESID 63 (D): H 8.521 8.521 8.216 0.305 RESID 64 (T): N 119.037 119.037 120.229 -1.192 RESID 64 (T): HA 3.869 3.869 3.970 -0.101 RESID 64 (T): C 176.814 176.814 175.476 1.338 RESID 64 (T): CA 65.198 65.198 64.876 0.321 RESID 64 (T): CB 68.315 68.315 68.900 -0.585 RESID 64 (T): H 7.907 7.907 7.933 -0.026 RESID 65 (D): N 122.892 122.892 120.228 2.664 RESID 65 (D): HA 4.287 4.287 4.263 0.024 RESID 65 (D): C 178.326 178.326 178.130 0.196 RESID 65 (D): CA 57.350 57.350 57.657 -0.307 RESID 65 (D): CB 41.121 41.121 40.193 0.928 RESID 65 (D): H 8.375 8.375 8.309 0.066 RESID 66 (G): N 109.334 109.334 107.306 2.028 RESID 66 (G): C 175.861 175.861 175.067 0.794 RESID 66 (G): CA 46.136 46.136 45.741 0.395 RESID 66 (G): H 8.234 8.234 7.910 0.324 RESID 67 (A): N 122.888 122.888 124.639 -1.751 RESID 67 (A): HA 3.892 3.892 4.023 -0.131 RESID 67 (A): C 179.384 179.384 179.618 -0.234 RESID 67 (A): CA 55.960 55.960 54.766 1.194 RESID 67 (A): CB 18.611 18.611 18.519 0.092 RESID 67 (A): H 7.949 7.949 7.664 0.285 RESID 68 (R): N 118.221 118.221 117.519 0.702 RESID 68 (R): HA 3.993 3.993 4.045 -0.052 RESID 68 (R): C 179.355 179.355 178.946 0.409 RESID 68 (R): CA 59.234 59.234 59.051 0.183 RESID 68 (R): CB 29.799 29.799 30.072 -0.273 RESID 68 (R): H 7.917 7.917 7.886 0.031 RESID 69 (R): N 120.551 120.551 119.469 1.082 RESID 69 (R): HA 3.923 3.923 3.955 -0.032 RESID 69 (R): C 179.120 179.120 178.099 1.021 RESID 69 (R): CA 59.310 59.310 58.168 1.142 RESID 69 (R): CB 29.189 29.189 28.917 0.272 RESID 69 (R): H 7.749 7.749 7.854 -0.105 RESID 70 (A): N 121.098 121.098 120.989 0.109 RESID 70 (A): HA 4.016 4.016 4.159 -0.143 RESID 70 (A): C 178.438 178.438 179.586 -1.148 RESID 70 (A): CA 55.536 55.536 54.794 0.742 RESID 70 (A): CB 17.216 17.216 18.173 -0.957 RESID 70 (A): H 8.245 8.245 7.881 0.364 RESID 71 (A): N 119.333 119.333 120.755 -1.422 RESID 71 (A): HA 4.047 4.047 4.085 -0.037 RESID 71 (A): C 180.219 180.219 179.385 0.834 RESID 71 (A): CA 55.083 55.083 55.008 0.075 RESID 71 (A): CB 18.198 18.198 18.227 -0.029 RESID 71 (A): H 8.565 8.565 7.814 0.751 RESID 72 (K): N 121.188 121.188 119.486 1.702 RESID 72 (K): HA 4.107 4.107 4.063 0.044 RESID 72 (K): C 179.155 179.155 178.941 0.214 RESID 72 (K): CA 59.271 59.271 59.258 0.014 RESID 72 (K): CB 31.786 31.786 32.485 -0.699 RESID 72 (K): H 8.108 8.108 8.114 -0.006 RESID 73 (S): N 116.976 116.976 114.709 2.267 RESID 73 (S): HA 3.957 3.957 4.376 -0.419 RESID 73 (S): C 176.394 176.394 176.648 -0.254 RESID 73 (S): CA 62.753 62.753 60.661 2.092 RESID 73 (S): CB 60.718 60.718 62.409 -1.691 RESID 73 (S): H 8.057 8.057 7.823 0.234 RESID 74 (L): N 123.741 123.741 122.283 1.458 RESID 74 (L): HA 3.831 3.831 3.976 -0.145 RESID 74 (L): C 176.704 176.704 178.437 -1.733 RESID 74 (L): CA 58.545 58.545 58.308 0.237 RESID 74 (L): CB 41.862 41.862 41.841 0.021 RESID 74 (L): H 8.341 8.341 8.106 0.235 RESID 75 (S): N 113.508 113.508 114.664 -1.156 RESID 75 (S): HA 4.277 4.277 4.342 -0.065 RESID 75 (S): C 177.668 177.668 176.935 0.733 RESID 75 (S): CA 61.926 61.926 61.671 0.255 RESID 75 (S): CB 62.702 62.702 62.486 0.216 RESID 75 (S): H 8.055 8.055 8.250 -0.195 RESID 76 (E): N 119.999 119.999 121.550 -1.551 RESID 76 (E): HA 4.041 4.041 4.504 -0.463 RESID 76 (E): C 178.836 178.836 178.614 0.222 RESID 76 (E): CA 58.928 58.928 58.419 0.509 RESID 76 (E): CB 29.684 29.684 29.153 0.531 RESID 76 (E): H 7.874 7.874 7.877 -0.003 RESID 77 (A): N 123.551 123.551 123.197 0.354 RESID 77 (A): HA 4.242 4.242 4.112 0.130 RESID 77 (A): C 180.005 180.005 179.711 0.294 RESID 77 (A): CA 55.031 55.031 54.592 0.439 RESID 77 (A): CB 18.237 18.237 18.402 -0.165 RESID 77 (A): H 8.043 8.043 7.505 0.538 RESID 78 (Y): N 116.371 116.371 117.814 -1.443 RESID 78 (Y): HA 4.418 4.418 4.143 0.275 RESID 78 (Y): C 178.901 178.901 178.741 0.160 RESID 78 (Y): CA 60.302 60.302 61.835 -1.533 RESID 78 (Y): CB 37.416 37.416 37.678 -0.262 RESID 78 (Y): H 8.699 8.699 8.278 0.421 RESID 79 (Q): N 116.649 116.649 118.086 -1.437 RESID 79 (Q): HA 4.212 4.212 3.951 0.261 RESID 79 (Q): C 177.778 177.778 178.072 -0.294 RESID 79 (Q): CA 57.922 57.922 58.954 -1.032 RESID 79 (Q): CB 28.659 28.659 28.496 0.163 RESID 79 (Q): H 7.667 7.667 7.749 -0.082 RESID 80 (K): N 118.855 118.855 118.332 0.523 RESID 80 (K): HA 4.293 4.293 4.147 0.146 RESID 80 (K): C 178.038 178.038 179.204 -1.166 RESID 80 (K): CA 57.474 57.474 58.910 -1.435 RESID 80 (K): CB 32.816 32.816 32.324 0.492 RESID 80 (K): H 7.766 7.766 7.503 0.263 RESID 81 (V): N 117.863 117.863 118.081 -0.218 RESID 81 (V): HA 4.076 4.076 3.956 0.120 RESID 81 (V): C 176.805 176.805 176.203 0.602 RESID 81 (V): CA 63.409 63.409 63.846 -0.437 RESID 81 (V): CB 32.423 32.423 32.233 0.190 RESID 81 (V): H 7.821 7.821 7.525 0.296 RESID 82 (E): N 122.552 122.552 120.730 1.822 RESID 82 (E): HA 4.277 4.277 4.283 -0.006 RESID 82 (E): C 177.559 177.559 177.890 -0.331 RESID 82 (E): CA 57.300 57.300 56.987 0.313 RESID 82 (E): CB 29.927 29.927 29.277 0.650 RESID 82 (E): H 8.329 8.329 7.634 0.695 RESID 83 (G): N 109.040 109.040 112.405 -3.365 RESID 83 (G): C 174.590 174.590 175.799 -1.209 RESID 83 (G): CA 45.530 45.530 46.248 -0.719 RESID 83 (G): H 8.309 8.309 8.685 -0.376 RESID 84 (S): N 115.258 115.258 116.613 -1.355 RESID 84 (S): HA 4.495 4.495 4.365 0.130 RESID 84 (S): C 175.217 175.217 174.944 0.273 RESID 84 (S): CA 58.580 58.580 58.679 -0.099 RESID 84 (S): CB 63.827 63.827 63.524 0.303 RESID 84 (S): H 8.180 8.180 7.717 0.463 RESID 85 (G): N 110.681 110.681 111.624 -0.943 RESID 85 (G): C 174.063 174.063 173.266 0.797 RESID 85 (G): CA 45.395 45.395 44.570 0.825 RESID 85 (G): H 8.472 8.472 7.788 0.684 RESID 86 (D): N 120.537 120.537 121.806 -1.269 RESID 86 (D): HA 4.597 4.597 4.516 0.081 RESID 86 (D): C 176.761 176.761 175.950 0.811 RESID 86 (D): CA 54.451 54.451 54.541 -0.090 RESID 86 (D): CB 41.069 41.069 41.792 -0.723 RESID 86 (D): H 8.272 8.272 8.465 -0.193 RESID 87 (K): N 121.608 121.608 124.617 -3.009 RESID 87 (K): HA 4.246 4.246 4.239 0.007 RESID 87 (K): C 177.342 177.342 177.212 0.130 RESID 87 (K): CA 56.545 56.545 57.182 -0.637 RESID 87 (K): CB 32.302 32.302 32.620 -0.318 RESID 87 (K): H 8.344 8.344 8.664 -0.320 RESID 88 (G): N 108.711 108.711 111.701 -2.990 RESID 88 (G): C 174.216 174.216 173.896 0.320 RESID 88 (G): CA 45.339 45.339 44.887 0.452 RESID 88 (G): H 8.449 8.449 8.546 -0.097 RESID 89 (K): N 120.508 120.508 120.348 0.160 RESID 89 (K): HA 4.266 4.266 4.273 -0.007 RESID 89 (K): C 176.464 176.464 176.671 -0.207 RESID 89 (K): CA 56.214 56.214 55.998 0.215 RESID 89 (K): CB 32.824 32.824 32.233 0.591 RESID 89 (K): H 7.958 7.958 8.014 -0.056 RESID 90 (I): N 121.127 121.127 126.453 -5.326 RESID 90 (I): HA 4.091 4.091 4.234 -0.143 RESID 90 (I): C 175.896 175.896 175.633 0.263 RESID 90 (I): CA 61.022 61.022 60.913 0.109 RESID 90 (I): CB 38.488 38.488 38.408 0.080 RESID 90 (I): H 8.005 8.005 8.376 -0.371 RESID 91 (F): N 123.843 123.843 129.247 -5.404 RESID 91 (F): HA 4.615 4.615 4.882 -0.267 RESID 91 (F): C 175.327 175.327 174.168 1.159 RESID 91 (F): CA 57.565 57.565 57.100 0.465 RESID 91 (F): CB 39.457 39.457 40.858 -1.401 RESID 91 (F): H 8.283 8.283 8.872 -0.589 RESID 92 (Q): N 122.349 122.349 126.973 -4.624 RESID 92 (Q): HA 4.296 4.296 4.369 -0.073 RESID 92 (Q): C 175.338 175.338 174.878 0.460 RESID 92 (Q): CA 55.492 55.492 54.613 0.879 RESID 92 (Q): CB 29.708 29.708 30.166 -0.458 RESID 92 (Q): H 8.212 8.212 8.289 -0.077 RESID 93 (K): N 123.137 123.137 126.201 -3.064 RESID 93 (K): HA 4.250 4.250 4.252 -0.002 RESID 93 (K): C 176.492 176.492 176.386 0.106 RESID 93 (K): CA 56.272 56.272 55.669 0.603 RESID 93 (K): CB 33.055 33.055 32.878 0.177 RESID 93 (K): H 8.364 8.364 8.369 -0.005 RESID 94 (E): N 122.671 122.671 124.933 -2.262 RESID 94 (E): HA 4.246 4.246 4.485 -0.239 RESID 94 (E): C 177.008 177.008 175.773 1.235 RESID 94 (E): CA 56.848 56.848 55.850 0.998 RESID 94 (E): CB 30.054 30.054 31.959 -1.905 RESID 94 (E): H 8.571 8.571 8.427 0.144 RESID 95 (G): N 110.337 110.337 110.396 -0.059 RESID 95 (G): C 174.070 174.070 172.812 1.258 RESID 95 (G): CA 45.191 45.191 45.452 -0.261 RESID 95 (G): H 8.490 8.490 8.454 0.036 RESID 96 (E): N 120.183 120.183 121.589 -1.406 RESID 96 (E): HA 4.339 4.339 4.719 -0.380 RESID 96 (E): C 176.463 176.463 175.635 0.828 RESID 96 (E): CA 56.204 56.204 54.995 1.209 RESID 96 (E): CB 30.433 30.433 30.185 0.248 RESID 96 (E): H 8.142 8.142 8.461 -0.319 RESID 97 (S): N 116.979 116.979 118.725 -1.746 RESID 97 (S): HA 4.472 4.472 4.834 -0.362 RESID 97 (S): C 174.162 174.162 174.099 0.063 RESID 97 (S): CA 58.070 58.070 57.888 0.182 RESID 97 (S): CB 63.710 63.710 64.243 -0.534 RESID 97 (S): H 8.381 8.381 8.819 -0.438 RESID 98 (I): N 122.626 122.626 118.460 4.166 RESID 98 (I): HA 4.201 4.201 3.914 0.287 RESID 98 (I): C 175.921 175.921 174.663 1.258 RESID 98 (I): CA 60.947 60.947 62.326 -1.379 RESID 98 (I): CB 38.616 38.616 35.513 3.103 RESID 98 (I): H 8.216 8.216 8.734 -0.518 RESID 99 (L): N 126.765 126.765 118.972 7.793 RESID 99 (L): HA 4.399 4.399 4.759 -0.360 RESID 99 (L): C 176.093 176.093 175.822 0.271 RESID 99 (L): CA 54.853 54.853 54.581 0.272 RESID 99 (L): CB 42.135 42.135 42.805 -0.670 RESID 99 (L): H 8.326 8.326 7.787 0.539 N HA C CA CB H RESID 3 (S): 0.866 0.306 -0.422 0.429 -0.595 0.802 RESID 4 (P): ----- 0.111 -0.123 0.804 -0.197 ----- RESID 5 (D): -1.787 0.109 0.905 -0.965 -0.025 -0.497 RESID 6 (E): 2.980 0.077 -0.130 -0.520 0.465 0.026 RESID 7 (N): 2.389 0.014 -0.693 -0.336 -1.417 1.023 RESID 8 (I): -1.254 -0.034 ----- 0.718 -0.072 0.444 RESID 9 (A): 0.085 0.011 1.039 -0.195 -0.687 -0.055 RESID 10 (K): 0.244 -0.008 0.879 0.349 -0.304 0.361 RESID 11 (F): 2.611 0.360 0.147 0.259 0.924 0.545 RESID 12 (E): 1.533 0.006 0.644 0.133 0.139 0.826 RESID 13 (K): 0.778 -0.000 0.145 0.025 -0.263 -0.001 RESID 14 (A): 1.139 -0.015 1.060 -0.005 -0.323 -0.129 RESID 15 (Y): ----- -0.326 -1.659 0.846 -0.647 1.030 RESID 16 (K): 1.040 0.196 0.409 -1.077 -0.076 0.285 RESID 17 (K): -0.437 -0.154 ----- -1.272 -0.725 0.068 RESID 18 (A): -0.512 0.265 0.535 -0.914 0.667 -0.150 RESID 19 (E): 2.393 0.314 1.437 0.650 0.429 0.926 RESID 20 (E): 1.628 -0.041 -0.631 0.252 -0.208 0.225 RESID 21 (L): -0.051 0.126 -0.712 -0.854 -0.588 -0.132 RESID 22 (N): 4.087 -0.031 0.151 0.086 -0.488 0.192 RESID 23 (Q): 0.178 0.194 0.049 -1.941 -0.935 0.833 RESID 24 (G): -0.511 ----- 0.060 1.256 ----- -0.146 RESID 25 (E): -1.283 -0.032 -1.839 0.554 -0.137 0.648 RESID 26 (L): ----- 0.129 1.090 -0.629 -0.635 -0.218 RESID 27 (M): 3.844 -0.328 ----- 0.240 2.210 0.090 RESID 28 (G): -1.121 ----- -0.847 1.164 ----- 0.405 RESID 29 (R): -1.729 -0.053 -0.533 0.579 0.235 0.042 RESID 30 (A): -1.588 0.153 -0.209 0.680 -0.016 -0.108 RESID 31 (L): -2.297 0.104 -0.596 0.334 0.697 0.346 RESID 32 (Y): -1.294 -0.280 -1.389 0.516 0.076 -0.054 RESID 33 (N): -1.128 -0.078 0.747 -0.015 -1.391 0.038 RESID 34 (I): 1.144 -0.294 0.114 1.088 0.737 0.138 RESID 35 (G): -0.616 ----- -0.710 1.679 ----- 0.075 RESID 36 (L): -1.675 -0.004 1.560 0.707 0.216 0.289 RESID 37 (E): 1.245 0.026 0.199 -0.185 0.859 -0.488 RESID 38 (K): -0.517 -0.190 0.657 -0.564 -1.220 0.645 RESID 39 (N): 0.461 -0.307 2.089 0.264 -0.244 0.187 RESID 40 (K): 3.839 0.033 -0.222 0.906 0.331 0.024 RESID 41 (M): -3.422 0.172 -0.449 -0.953 0.923 -0.026 RESID 42 (G): 0.736 ----- -0.070 -0.297 ----- 0.338 RESID 43 (K): 1.232 0.280 0.001 -1.314 -0.834 -0.078 RESID 44 (V): -0.378 -0.063 -0.310 -0.235 -0.040 -0.480 RESID 45 (K): -1.202 -0.041 1.034 -0.092 -0.317 -0.078 RESID 46 (E): -0.916 -0.210 -0.294 0.159 0.193 -0.555 RESID 47 (A): -0.704 -0.190 -0.889 0.909 0.090 0.528 RESID 48 (I): -2.498 -0.124 -1.248 0.707 0.658 0.210 RESID 49 (E): -1.971 0.089 0.802 -0.129 -0.315 -0.365 RESID 50 (Y): -1.404 -0.407 0.237 3.041 -0.743 0.040 RESID 51 (F): 1.370 0.233 0.685 -0.963 -0.190 0.922 RESID 52 (L): -0.047 0.082 1.161 -0.144 0.737 0.591 RESID 53 (R): 0.368 -0.050 0.523 0.031 1.475 -0.213 RESID 54 (A): -0.218 -0.210 -1.439 -0.180 -0.715 0.649 RESID 55 (K): -1.568 -0.440 -1.566 0.809 0.201 0.475 RESID 56 (K): -2.598 0.047 0.797 0.262 -0.044 -0.070 RESID 57 (V): 1.734 0.042 0.185 0.596 0.605 0.070 RESID 58 (F): -0.843 0.407 1.162 -1.758 -0.016 1.035 RESID 59 (D): 0.060 0.003 1.440 -0.820 -0.746 0.586 RESID 60 (A): 3.586 -0.052 0.524 0.378 -0.724 0.384 RESID 61 (E): -0.894 0.105 0.049 -0.836 -0.056 0.201 RESID 62 (H): 2.141 0.055 -0.291 -0.130 -1.185 0.281 RESID 63 (D): -1.442 0.095 -0.050 -1.171 -0.568 0.305 RESID 64 (T): -1.192 -0.101 1.338 0.321 -0.585 -0.026 RESID 65 (D): 2.664 0.024 0.196 -0.307 0.928 0.066 RESID 66 (G): 2.028 ----- 0.794 0.395 ----- 0.324 RESID 67 (A): -1.751 -0.131 -0.234 1.194 0.092 0.285 RESID 68 (R): 0.702 -0.052 0.409 0.183 -0.273 0.031 RESID 69 (R): 1.082 -0.032 1.021 1.142 0.272 -0.105 RESID 70 (A): 0.109 -0.143 -1.148 0.742 -0.957 0.364 RESID 71 (A): -1.422 -0.037 0.834 0.075 -0.029 0.751 RESID 72 (K): 1.702 0.044 0.214 0.014 -0.699 -0.006 RESID 73 (S): 2.267 -0.419 -0.254 2.092 -1.691 0.234 RESID 74 (L): 1.458 -0.145 -1.733 0.237 0.021 0.235 RESID 75 (S): -1.156 -0.065 0.733 0.255 0.216 -0.195 RESID 76 (E): -1.551 -0.463 0.222 0.509 0.531 -0.003 RESID 77 (A): 0.354 0.130 0.294 0.439 -0.165 0.538 RESID 78 (Y): -1.443 0.275 0.160 -1.533 -0.262 0.421 RESID 79 (Q): -1.437 0.261 -0.294 -1.032 0.163 -0.082 RESID 80 (K): 0.523 0.146 -1.166 -1.435 0.492 0.263 RESID 81 (V): -0.218 0.120 0.602 -0.437 0.190 0.296 RESID 82 (E): 1.822 -0.006 -0.331 0.313 0.650 0.695 RESID 83 (G): -3.365 ----- -1.209 -0.719 ----- -0.376 RESID 84 (S): -1.355 0.130 0.273 -0.099 0.303 0.463 RESID 85 (G): -0.943 ----- 0.797 0.825 ----- 0.684 RESID 86 (D): -1.269 0.081 0.811 -0.090 -0.723 -0.193 RESID 87 (K): -3.009 0.007 0.130 -0.637 -0.318 -0.320 RESID 88 (G): -2.990 ----- 0.320 0.452 ----- -0.097 RESID 89 (K): 0.160 -0.007 -0.207 0.215 0.591 -0.056 RESID 90 (I): -5.326 -0.143 0.263 0.109 0.080 -0.371 RESID 91 (F): -5.404 -0.267 1.159 0.465 -1.401 -0.589 RESID 92 (Q): -4.624 -0.073 0.460 0.879 -0.458 -0.077 RESID 93 (K): -3.064 -0.002 0.106 0.603 0.177 -0.005 RESID 94 (E): -2.262 -0.239 1.235 0.998 -1.905 0.144 RESID 95 (G): -0.059 ----- 1.258 -0.261 ----- 0.036 RESID 96 (E): -1.406 -0.380 0.828 1.209 0.248 -0.319 RESID 97 (S): -1.746 -0.362 0.063 0.182 -0.534 -0.438 RESID 98 (I): 4.166 0.287 1.258 -1.379 3.103 -0.518 RESID 99 (L): 7.793 -0.360 0.271 0.272 -0.670 0.539 DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 94 Average Difference: 0.153 +/- 2.136 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 108 Average Difference: 0.029 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 95 Average Difference: -0.157 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 0.824 ppm Count: 98 Average Difference: -0.094 +/- 0.822 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 88 Average Difference: 0.084 +/- 0.764 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 96 Average Difference: -0.165 +/- 0.389 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 172.783 1.108 RESID 2 (G): CA 44.831 44.831 44.950 -0.119 RESID 3 (S): N 117.545 117.545 118.343 -0.798 RESID 3 (S): HA 4.799 4.799 4.742 0.057 RESID 3 (S): C 173.162 173.162 174.005 -0.843 RESID 3 (S): CA 56.530 56.530 56.910 -0.381 RESID 3 (S): CB 63.002 63.002 64.316 -1.314 RESID 3 (S): H 8.428 8.428 8.191 0.237 RESID 4 (P): HA 4.644 4.644 4.424 0.220 RESID 4 (P): C 178.093 178.093 178.419 -0.326 RESID 4 (P): CA 65.378 65.378 65.432 -0.054 RESID 4 (P): CB 31.965 31.965 32.139 -0.174 RESID 5 (D): N 115.270 115.270 114.935 0.335 RESID 5 (D): HA 4.353 4.353 4.393 -0.040 RESID 5 (D): C 178.915 178.915 177.827 1.088 RESID 5 (D): CA 56.796 56.796 57.050 -0.253 RESID 5 (D): CB 40.690 40.690 40.674 0.016 RESID 5 (D): H 8.233 8.233 8.842 -0.609 RESID 6 (E): N 121.390 121.390 118.171 3.219 RESID 6 (E): HA 4.027 4.027 4.080 -0.053 RESID 6 (E): C 178.836 178.836 178.201 0.635 RESID 6 (E): CA 58.594 58.594 58.462 0.132 RESID 6 (E): CB 29.641 29.641 28.779 0.862 RESID 6 (E): H 7.770 7.770 7.603 0.167 RESID 7 (N): N 119.966 119.966 119.336 0.630 RESID 7 (N): HA 4.155 4.155 4.300 -0.145 RESID 7 (N): C 176.723 176.723 177.348 -0.625 RESID 7 (N): CA 55.007 55.007 55.972 -0.965 RESID 7 (N): CB 36.627 36.627 38.502 -1.875 RESID 7 (N): H 8.378 8.378 7.512 0.866 RESID 8 (I): N 119.915 119.915 120.924 -1.009 RESID 8 (I): HA 3.608 3.608 3.751 -0.143 RESID 8 (I): CA 66.495 66.495 65.552 0.943 RESID 8 (I): CB 37.558 37.558 37.649 -0.091 RESID 8 (I): H 8.626 8.626 8.109 0.517 RESID 9 (A): N 121.268 121.268 121.220 0.048 RESID 9 (A): HA 4.235 4.235 4.251 -0.016 RESID 9 (A): C 180.624 180.624 179.655 0.969 RESID 9 (A): CA 54.922 54.922 54.805 0.117 RESID 9 (A): CB 17.710 17.710 18.281 -0.571 RESID 9 (A): H 7.597 7.597 7.568 0.029 RESID 10 (K): N 118.798 118.798 118.865 -0.067 RESID 10 (K): HA 4.011 4.011 4.025 -0.014 RESID 10 (K): C 180.034 180.034 179.070 0.964 RESID 10 (K): CA 59.264 59.264 58.963 0.301 RESID 10 (K): CB 31.744 31.744 32.166 -0.422 RESID 10 (K): H 7.569 7.569 7.226 0.343 RESID 11 (F): N 121.394 121.394 118.907 2.487 RESID 11 (F): HA 4.728 4.728 4.314 0.414 RESID 11 (F): C 178.445 178.445 178.370 0.075 RESID 11 (F): CA 59.549 59.549 59.519 0.030 RESID 11 (F): CB 39.001 39.001 38.087 0.915 RESID 11 (F): H 8.347 8.347 7.870 0.477 RESID 12 (E): N 121.864 121.864 120.020 1.844 RESID 12 (E): HA 4.127 4.127 4.112 0.015 RESID 12 (E): C 179.600 179.600 178.671 0.929 RESID 12 (E): CA 59.803 59.803 59.664 0.139 RESID 12 (E): CB 29.488 29.488 29.310 0.178 RESID 12 (E): H 9.184 9.184 8.559 0.625 RESID 13 (K): N 120.472 120.472 120.322 0.150 RESID 13 (K): HA 4.127 4.127 4.119 0.008 RESID 13 (K): C 179.120 179.120 178.658 0.462 RESID 13 (K): CA 59.308 59.308 58.760 0.548 RESID 13 (K): CB 32.147 32.147 31.985 0.162 RESID 13 (K): H 7.800 7.800 7.636 0.164 RESID 14 (A): N 122.753 122.753 121.179 1.574 RESID 14 (A): HA 4.205 4.205 4.191 0.014 RESID 14 (A): C 180.640 180.640 179.657 0.983 RESID 14 (A): CA 54.756 54.756 54.797 -0.041 RESID 14 (A): CB 17.913 17.913 18.200 -0.287 RESID 14 (A): H 8.001 8.001 7.983 0.018 RESID 15 (Y): HA 3.850 3.850 4.124 -0.274 RESID 15 (Y): C 175.898 175.898 177.613 -1.715 RESID 15 (Y): CA 62.008 62.008 61.490 0.518 RESID 15 (Y): CB 37.756 37.756 38.433 -0.677 RESID 15 (Y): H 8.906 8.906 7.914 0.992 RESID 16 (K): N 119.082 119.082 118.344 0.738 RESID 16 (K): HA 3.985 3.985 3.669 0.316 RESID 16 (K): C 179.068 179.068 178.814 0.254 RESID 16 (K): CA 58.622 58.622 59.943 -1.321 RESID 16 (K): CB 32.131 32.131 32.254 -0.123 RESID 16 (K): H 8.059 8.059 8.439 -0.380 RESID 17 (K): N 119.708 119.708 119.432 0.276 RESID 17 (K): HA 4.142 4.142 4.032 0.110 RESID 17 (K): CA 57.951 57.951 58.434 -0.483 RESID 17 (K): CB 31.802 31.802 31.968 -0.166 RESID 17 (K): H 7.900 7.900 7.859 0.041 RESID 18 (A): N 120.860 120.860 121.214 -0.354 RESID 18 (A): HA 4.329 4.329 4.050 0.279 RESID 18 (A): C 179.572 179.572 179.481 0.091 RESID 18 (A): CA 54.110 54.110 55.101 -0.991 RESID 18 (A): CB 18.782 18.782 18.140 0.642 RESID 18 (A): H 7.854 7.854 7.732 0.122 RESID 19 (E): N 120.904 120.904 119.082 1.822 RESID 19 (E): HA 4.240 4.240 3.960 0.280 RESID 19 (E): C 180.268 180.268 179.570 0.698 RESID 19 (E): CA 59.147 59.147 58.713 0.434 RESID 19 (E): CB 29.889 29.889 29.456 0.433 RESID 19 (E): H 8.690 8.690 7.910 0.780 RESID 20 (E): N 120.868 120.868 120.065 0.803 RESID 20 (E): HA 4.024 4.024 4.066 -0.042 RESID 20 (E): C 177.975 177.975 178.272 -0.297 RESID 20 (E): CA 58.935 58.935 58.816 0.119 RESID 20 (E): CB 29.549 29.549 29.445 0.104 RESID 20 (E): H 7.898 7.898 7.883 0.015 RESID 21 (L): N 116.701 116.701 116.507 0.194 RESID 21 (L): HA 4.351 4.351 4.440 -0.089 RESID 21 (L): C 176.199 176.199 176.004 0.195 RESID 21 (L): CA 54.158 54.158 54.240 -0.083 RESID 21 (L): CB 41.776 41.776 41.916 -0.140 RESID 21 (L): H 7.393 7.393 7.367 0.026 RESID 22 (N): N 118.557 118.557 116.473 2.084 RESID 22 (N): HA 4.278 4.278 4.316 -0.038 RESID 22 (N): C 174.436 174.436 174.813 -0.377 RESID 22 (N): CA 54.104 54.104 54.056 0.048 RESID 22 (N): CB 37.364 37.364 37.596 -0.232 RESID 22 (N): H 7.994 7.994 7.596 0.398 RESID 23 (Q): N 118.344 118.344 118.069 0.275 RESID 23 (Q): HA 4.557 4.557 4.573 -0.016 RESID 23 (Q): C 176.685 176.685 176.188 0.497 RESID 23 (Q): CA 53.983 53.983 54.348 -0.365 RESID 23 (Q): CB 27.770 27.770 26.631 1.139 RESID 23 (Q): H 8.378 8.378 8.183 0.195 RESID 24 (G): N 113.071 113.071 111.472 1.599 RESID 24 (G): C 175.286 175.286 175.331 -0.045 RESID 24 (G): CA 47.823 47.823 47.393 0.430 RESID 24 (G): H 8.468 8.468 8.208 0.260 RESID 25 (E): N 120.717 120.717 121.762 -1.045 RESID 25 (E): HA 4.124 4.124 3.950 0.174 RESID 25 (E): C 176.495 176.495 178.679 -2.184 RESID 25 (E): CA 59.621 59.621 59.053 0.568 RESID 25 (E): CB 28.636 28.636 28.957 -0.322 RESID 25 (E): H 9.067 9.067 8.056 1.011 RESID 26 (L): HA 4.222 4.222 4.072 0.150 RESID 26 (L): C 180.590 180.590 179.036 1.554 RESID 26 (L): CA 56.882 56.882 57.527 -0.645 RESID 26 (L): CB 41.231 41.231 41.915 -0.684 RESID 26 (L): H 7.165 7.165 7.377 -0.212 RESID 27 (M): N 121.053 121.053 118.218 2.835 RESID 27 (M): HA 3.932 3.932 4.166 -0.234 RESID 27 (M): CA 59.980 59.980 59.950 0.030 RESID 27 (M): CB 34.537 34.537 32.393 2.144 RESID 27 (M): H 8.203 8.203 8.476 -0.273 RESID 28 (G): N 106.038 106.038 106.536 -0.498 RESID 28 (G): C 174.900 174.900 175.550 -0.650 RESID 28 (G): CA 47.672 47.672 46.409 1.263 RESID 28 (G): H 8.527 8.527 8.418 0.109 RESID 29 (R): N 120.201 120.201 121.862 -1.661 RESID 29 (R): HA 4.195 4.195 4.222 -0.027 RESID 29 (R): C 178.065 178.065 178.555 -0.490 RESID 29 (R): CA 59.974 59.974 59.392 0.581 RESID 29 (R): CB 30.416 30.416 30.136 0.280 RESID 29 (R): H 8.224 8.224 7.864 0.360 RESID 30 (A): N 121.394 121.394 122.935 -1.541 RESID 30 (A): HA 4.197 4.197 4.090 0.107 RESID 30 (A): C 179.433 179.433 179.663 -0.230 RESID 30 (A): CA 55.838 55.838 55.124 0.714 RESID 30 (A): CB 18.269 18.269 18.294 -0.025 RESID 30 (A): H 7.876 7.876 8.041 -0.165 RESID 31 (L): N 116.122 116.122 118.579 -2.457 RESID 31 (L): HA 4.003 4.003 3.834 0.169 RESID 31 (L): C 178.416 178.416 178.954 -0.538 RESID 31 (L): CA 57.921 57.921 57.708 0.214 RESID 31 (L): CB 42.463 42.463 41.714 0.749 RESID 31 (L): H 8.084 8.084 7.885 0.199 RESID 32 (Y): N 119.225 119.225 120.337 -1.112 RESID 32 (Y): HA 4.063 4.063 4.322 -0.259 RESID 32 (Y): C 176.310 176.310 177.648 -1.338 RESID 32 (Y): CA 61.992 61.992 62.053 -0.061 RESID 32 (Y): CB 38.659 38.659 38.712 -0.053 RESID 32 (Y): H 8.562 8.562 8.388 0.174 RESID 33 (N): N 116.880 116.880 117.623 -0.743 RESID 33 (N): HA 4.068 4.068 4.272 -0.204 RESID 33 (N): C 178.353 178.353 177.661 0.692 RESID 33 (N): CA 55.858 55.858 55.918 -0.060 RESID 33 (N): CB 35.968 35.968 37.804 -1.836 RESID 33 (N): H 8.213 8.213 8.117 0.096 RESID 34 (I): N 121.401 121.401 120.140 1.261 RESID 34 (I): HA 3.300 3.300 3.557 -0.257 RESID 34 (I): C 177.867 177.867 177.600 0.267 RESID 34 (I): CA 66.528 66.528 65.334 1.194 RESID 34 (I): CB 37.839 37.839 37.062 0.777 RESID 34 (I): H 8.087 8.087 8.184 -0.097 RESID 35 (G): N 107.275 107.275 108.047 -0.772 RESID 35 (G): C 175.048 175.048 175.671 -0.623 RESID 35 (G): CA 48.547 48.547 46.754 1.793 RESID 35 (G): H 7.922 7.922 7.773 0.149 RESID 36 (L): N 120.414 120.414 121.614 -1.200 RESID 36 (L): HA 4.048 4.048 3.978 0.070 RESID 36 (L): C 180.804 180.804 179.165 1.639 RESID 36 (L): CA 58.063 58.063 57.568 0.495 RESID 36 (L): CB 41.701 41.701 41.508 0.193 RESID 36 (L): H 8.177 8.177 7.647 0.530 RESID 37 (E): N 120.083 120.083 119.174 0.909 RESID 37 (E): HA 4.075 4.075 4.034 0.041 RESID 37 (E): C 179.517 179.517 179.293 0.224 RESID 37 (E): CA 58.603 58.603 59.203 -0.600 RESID 37 (E): CB 29.799 29.799 29.039 0.760 RESID 37 (E): H 7.750 7.750 8.008 -0.258 RESID 38 (K): N 118.263 118.263 119.122 -0.859 RESID 38 (K): HA 3.862 3.862 3.987 -0.125 RESID 38 (K): C 179.253 179.253 178.644 0.609 RESID 38 (K): CA 57.937 57.937 59.015 -1.078 RESID 38 (K): CB 30.769 30.769 32.101 -1.332 RESID 38 (K): H 8.550 8.550 7.965 0.585 RESID 39 (N): N 118.329 118.329 117.426 0.903 RESID 39 (N): HA 4.193 4.193 4.461 -0.268 RESID 39 (N): C 179.428 179.428 178.035 1.393 RESID 39 (N): CA 56.177 56.177 55.884 0.293 RESID 39 (N): CB 38.478 38.478 38.545 -0.067 RESID 39 (N): H 8.294 8.294 8.061 0.233 RESID 40 (K): N 121.176 121.176 118.788 2.388 RESID 40 (K): HA 4.047 4.047 4.221 -0.174 RESID 40 (K): C 178.229 178.229 177.823 0.406 RESID 40 (K): CA 59.471 59.471 58.590 0.881 RESID 40 (K): CB 32.427 32.427 32.021 0.406 RESID 40 (K): H 7.912 7.912 8.047 -0.135 RESID 41 (M): N 114.548 114.548 117.957 -3.409 RESID 41 (M): HA 4.512 4.512 4.481 0.031 RESID 41 (M): C 175.915 175.915 176.788 -0.873 RESID 41 (M): CA 55.529 55.529 55.324 0.205 RESID 41 (M): CB 34.022 34.022 32.862 1.160 RESID 41 (M): H 7.389 7.389 7.590 -0.201 RESID 42 (G): N 107.409 107.409 107.980 -0.571 RESID 42 (G): C 175.041 175.041 174.701 0.340 RESID 42 (G): CA 45.335 45.335 45.428 -0.094 RESID 42 (G): H 7.929 7.929 7.859 0.070 RESID 43 (K): N 124.326 124.326 121.652 2.674 RESID 43 (K): HA 4.684 4.684 4.337 0.347 RESID 43 (K): C 176.514 176.514 175.859 0.655 RESID 43 (K): CA 53.791 53.791 55.487 -1.696 RESID 43 (K): CB 30.065 30.065 30.814 -0.749 RESID 43 (K): H 8.040 8.040 7.888 0.152 RESID 44 (V): N 121.020 121.020 121.762 -0.742 RESID 44 (V): HA 3.580 3.580 3.629 -0.049 RESID 44 (V): C 177.096 177.096 177.373 -0.277 RESID 44 (V): CA 66.166 66.166 66.325 -0.159 RESID 44 (V): CB 31.869 31.869 31.854 0.015 RESID 44 (V): H 7.439 7.439 7.810 -0.371 RESID 45 (K): N 119.164 119.164 119.781 -0.617 RESID 45 (K): HA 3.950 3.950 3.951 -0.001 RESID 45 (K): C 179.726 179.726 178.986 0.740 RESID 45 (K): CA 60.153 60.153 59.252 0.901 RESID 45 (K): CB 31.446 31.446 31.234 0.212 RESID 45 (K): H 8.427 8.427 8.656 -0.229 RESID 46 (E): N 118.446 118.446 118.957 -0.511 RESID 46 (E): HA 4.092 4.092 4.044 0.048 RESID 46 (E): C 178.490 178.490 178.486 0.004 RESID 46 (E): CA 59.327 59.327 59.082 0.245 RESID 46 (E): CB 29.764 29.764 29.335 0.429 RESID 46 (E): H 7.867 7.867 8.504 -0.637 RESID 47 (A): N 122.279 122.279 122.607 -0.328 RESID 47 (A): HA 3.513 3.513 3.828 -0.315 RESID 47 (A): C 178.065 178.065 179.161 -1.096 RESID 47 (A): CA 55.905 55.905 54.884 1.021 RESID 47 (A): CB 18.256 18.256 18.184 0.072 RESID 47 (A): H 8.315 8.315 7.639 0.676 RESID 48 (I): N 115.863 115.863 118.197 -2.334 RESID 48 (I): HA 3.401 3.401 3.529 -0.128 RESID 48 (I): C 176.808 176.808 177.885 -1.077 RESID 48 (I): CA 66.282 66.282 65.596 0.686 RESID 48 (I): CB 38.375 38.375 37.582 0.793 RESID 48 (I): H 8.077 8.077 7.854 0.223 RESID 49 (E): N 116.853 116.853 118.704 -1.851 RESID 49 (E): HA 3.920 3.920 3.884 0.036 RESID 49 (E): C 179.914 179.914 179.197 0.717 RESID 49 (E): CA 59.535 59.535 59.148 0.387 RESID 49 (E): CB 28.995 28.995 28.872 0.123 RESID 49 (E): H 7.175 7.175 7.686 -0.511 RESID 50 (Y): N 117.578 117.578 119.009 -1.431 RESID 50 (Y): HA 3.774 3.774 4.161 -0.387 RESID 50 (Y): C 178.462 178.462 178.399 0.063 RESID 50 (Y): CA 64.368 64.368 61.331 3.037 RESID 50 (Y): CB 37.345 37.345 38.045 -0.700 RESID 50 (Y): H 7.676 7.676 7.493 0.183 RESID 51 (F): N 119.480 119.480 118.349 1.131 RESID 51 (F): HA 4.711 4.711 4.429 0.282 RESID 51 (F): C 178.720 178.720 177.955 0.765 RESID 51 (F): CA 58.958 58.958 60.190 -1.232 RESID 51 (F): CB 37.771 37.771 38.036 -0.265 RESID 51 (F): H 9.013 9.013 7.960 1.053 RESID 52 (L): N 120.365 120.365 120.557 -0.192 RESID 52 (L): HA 4.093 4.093 3.985 0.108 RESID 52 (L): C 180.229 180.229 179.055 1.174 RESID 52 (L): CA 58.252 58.252 58.533 -0.281 RESID 52 (L): CB 42.160 42.160 41.441 0.719 RESID 52 (L): H 8.906 8.906 8.443 0.463 RESID 53 (R): N 119.294 119.294 118.814 0.480 RESID 53 (R): HA 3.929 3.929 3.936 -0.007 RESID 53 (R): C 179.087 179.087 178.405 0.682 RESID 53 (R): CA 59.580 59.580 59.613 -0.033 RESID 53 (R): CB 31.418 31.418 29.873 1.545 RESID 53 (R): H 7.846 7.846 7.896 -0.050 RESID 54 (A): N 121.351 121.351 121.851 -0.500 RESID 54 (A): HA 3.693 3.693 3.823 -0.130 RESID 54 (A): C 177.631 177.631 179.106 -1.475 RESID 54 (A): CA 55.115 55.115 55.424 -0.309 RESID 54 (A): CB 17.612 17.612 18.389 -0.777 RESID 54 (A): H 8.892 8.892 8.203 0.689 RESID 55 (K): N 117.135 117.135 118.895 -1.760 RESID 55 (K): HA 3.835 3.835 4.258 -0.423 RESID 55 (K): C 176.970 176.970 178.572 -1.602 RESID 55 (K): CA 60.725 60.725 59.756 0.969 RESID 55 (K): CB 32.602 32.602 32.439 0.163 RESID 55 (K): H 8.626 8.626 8.176 0.450 RESID 56 (K): N 116.695 116.695 119.837 -3.142 RESID 56 (K): HA 4.171 4.171 4.267 -0.096 RESID 56 (K): C 180.037 180.037 179.219 0.818 RESID 56 (K): CA 59.606 59.606 59.343 0.263 RESID 56 (K): CB 32.349 32.349 32.291 0.058 RESID 56 (K): H 7.652 7.652 7.597 0.055 RESID 57 (V): N 120.809 120.809 118.890 1.919 RESID 57 (V): HA 3.753 3.753 3.642 0.111 RESID 57 (V): C 178.174 178.174 178.005 0.169 RESID 57 (V): CA 66.226 66.226 66.194 0.032 RESID 57 (V): CB 31.424 31.424 31.645 -0.221 RESID 57 (V): H 7.583 7.583 7.857 -0.274 RESID 58 (F): N 118.864 118.864 119.285 -0.421 RESID 58 (F): HA 4.521 4.521 4.064 0.457 RESID 58 (F): C 179.187 179.187 177.705 1.482 RESID 58 (F): CA 59.849 59.849 61.392 -1.543 RESID 58 (F): CB 37.753 37.753 37.877 -0.124 RESID 58 (F): H 8.871 8.871 8.050 0.821 RESID 59 (D): N 119.714 119.714 119.457 0.257 RESID 59 (D): HA 4.444 4.444 4.355 0.089 RESID 59 (D): C 180.066 180.066 178.545 1.521 RESID 59 (D): CA 57.201 57.201 57.501 -0.300 RESID 59 (D): CB 39.713 39.713 40.320 -0.607 RESID 59 (D): H 9.157 9.157 8.415 0.742 RESID 60 (A): N 124.290 124.290 120.917 3.373 RESID 60 (A): HA 4.087 4.087 3.984 0.103 RESID 60 (A): C 179.389 179.389 178.948 0.441 RESID 60 (A): CA 54.760 54.760 54.057 0.703 RESID 60 (A): CB 18.025 18.025 18.738 -0.713 RESID 60 (A): H 7.742 7.742 7.423 0.319 RESID 61 (E): N 114.493 114.493 115.345 -0.852 RESID 61 (E): HA 4.259 4.259 4.164 0.095 RESID 61 (E): C 175.970 175.970 176.084 -0.114 RESID 61 (E): CA 55.049 55.049 56.402 -1.353 RESID 61 (E): CB 29.724 29.724 29.904 -0.180 RESID 61 (E): H 7.908 7.908 7.613 0.295 RESID 62 (H): N 115.130 115.130 113.474 1.656 RESID 62 (H): HA 4.264 4.264 4.338 -0.074 RESID 62 (H): C 173.916 173.916 174.324 -0.408 RESID 62 (H): CA 56.531 56.531 56.918 -0.387 RESID 62 (H): CB 26.039 26.039 27.170 -1.131 RESID 62 (H): H 7.830 7.830 7.369 0.461 RESID 63 (D): N 118.507 118.507 120.297 -1.790 RESID 63 (D): HA 4.854 4.854 4.725 0.129 RESID 63 (D): C 176.143 176.143 176.530 -0.387 RESID 63 (D): CA 52.127 52.127 53.769 -1.642 RESID 63 (D): CB 40.068 40.068 40.756 -0.688 RESID 63 (D): H 8.521 8.521 8.156 0.365 RESID 64 (T): N 119.037 119.037 119.426 -0.389 RESID 64 (T): HA 3.869 3.869 3.924 -0.055 RESID 64 (T): C 176.814 176.814 175.596 1.218 RESID 64 (T): CA 65.198 65.198 66.351 -1.153 RESID 64 (T): CB 68.315 68.315 68.972 -0.657 RESID 64 (T): H 7.907 7.907 7.784 0.123 RESID 65 (D): N 122.892 122.892 120.724 2.168 RESID 65 (D): HA 4.287 4.287 4.330 -0.043 RESID 65 (D): C 178.326 178.326 178.170 0.156 RESID 65 (D): CA 57.350 57.350 56.989 0.361 RESID 65 (D): CB 41.121 41.121 40.377 0.744 RESID 65 (D): H 8.375 8.375 8.266 0.109 RESID 66 (G): N 109.334 109.334 106.441 2.893 RESID 66 (G): C 175.861 175.861 175.150 0.711 RESID 66 (G): CA 46.136 46.136 45.745 0.391 RESID 66 (G): H 8.234 8.234 7.853 0.381 RESID 67 (A): N 122.888 122.888 124.973 -2.085 RESID 67 (A): HA 3.892 3.892 4.044 -0.152 RESID 67 (A): C 179.384 179.384 179.414 -0.030 RESID 67 (A): CA 55.960 55.960 54.687 1.273 RESID 67 (A): CB 18.611 18.611 18.548 0.063 RESID 67 (A): H 7.949 7.949 7.341 0.608 RESID 68 (R): N 118.221 118.221 117.661 0.560 RESID 68 (R): HA 3.993 3.993 4.003 -0.010 RESID 68 (R): C 179.355 179.355 178.569 0.786 RESID 68 (R): CA 59.234 59.234 59.293 -0.059 RESID 68 (R): CB 29.799 29.799 30.089 -0.290 RESID 68 (R): H 7.917 7.917 8.024 -0.107 RESID 69 (R): N 120.551 120.551 120.027 0.524 RESID 69 (R): HA 3.923 3.923 3.962 -0.039 RESID 69 (R): C 179.120 179.120 178.036 1.084 RESID 69 (R): CA 59.310 59.310 59.162 0.148 RESID 69 (R): CB 29.189 29.189 29.877 -0.688 RESID 69 (R): H 7.749 7.749 7.890 -0.141 RESID 70 (A): N 121.098 121.098 120.711 0.387 RESID 70 (A): HA 4.016 4.016 4.400 -0.384 RESID 70 (A): C 178.438 178.438 179.435 -0.997 RESID 70 (A): CA 55.536 55.536 54.716 0.820 RESID 70 (A): CB 17.216 17.216 18.305 -1.089 RESID 70 (A): H 8.245 8.245 7.871 0.374 RESID 71 (A): N 119.333 119.333 121.307 -1.974 RESID 71 (A): HA 4.047 4.047 4.166 -0.119 RESID 71 (A): C 180.219 180.219 179.451 0.768 RESID 71 (A): CA 55.083 55.083 55.023 0.060 RESID 71 (A): CB 18.198 18.198 18.293 -0.095 RESID 71 (A): H 8.565 8.565 7.781 0.784 RESID 72 (K): N 121.188 121.188 119.239 1.949 RESID 72 (K): HA 4.107 4.107 4.178 -0.071 RESID 72 (K): C 179.155 179.155 178.587 0.568 RESID 72 (K): CA 59.271 59.271 58.579 0.692 RESID 72 (K): CB 31.786 31.786 32.299 -0.513 RESID 72 (K): H 8.108 8.108 8.233 -0.125 RESID 73 (S): N 116.976 116.976 115.968 1.008 RESID 73 (S): HA 3.957 3.957 4.332 -0.375 RESID 73 (S): C 176.394 176.394 176.596 -0.202 RESID 73 (S): CA 62.753 62.753 61.093 1.660 RESID 73 (S): CB 60.718 60.718 62.444 -1.726 RESID 73 (S): H 8.057 8.057 7.919 0.138 RESID 74 (L): N 123.741 123.741 121.908 1.833 RESID 74 (L): HA 3.831 3.831 3.820 0.011 RESID 74 (L): C 176.704 176.704 178.440 -1.736 RESID 74 (L): CA 58.545 58.545 58.208 0.337 RESID 74 (L): CB 41.862 41.862 41.911 -0.049 RESID 74 (L): H 8.341 8.341 7.967 0.374 RESID 75 (S): N 113.508 113.508 114.939 -1.431 RESID 75 (S): HA 4.277 4.277 4.239 0.038 RESID 75 (S): C 177.668 177.668 176.915 0.753 RESID 75 (S): CA 61.926 61.926 62.364 -0.438 RESID 75 (S): CB 62.702 62.702 62.856 -0.154 RESID 75 (S): H 8.055 8.055 7.916 0.139 RESID 76 (E): N 119.999 119.999 121.163 -1.164 RESID 76 (E): HA 4.041 4.041 4.064 -0.023 RESID 76 (E): C 178.836 178.836 178.800 0.036 RESID 76 (E): CA 58.928 58.928 58.972 -0.044 RESID 76 (E): CB 29.684 29.684 29.550 0.134 RESID 76 (E): H 7.874 7.874 7.625 0.249 RESID 77 (A): N 123.551 123.551 122.797 0.754 RESID 77 (A): HA 4.242 4.242 4.089 0.153 RESID 77 (A): C 180.005 180.005 179.660 0.345 RESID 77 (A): CA 55.031 55.031 54.752 0.279 RESID 77 (A): CB 18.237 18.237 18.378 -0.141 RESID 77 (A): H 8.043 8.043 7.649 0.394 RESID 78 (Y): N 116.371 116.371 117.593 -1.222 RESID 78 (Y): HA 4.418 4.418 4.194 0.224 RESID 78 (Y): C 178.901 178.901 178.610 0.291 RESID 78 (Y): CA 60.302 60.302 61.489 -1.187 RESID 78 (Y): CB 37.416 37.416 37.715 -0.299 RESID 78 (Y): H 8.699 8.699 8.304 0.395 RESID 79 (Q): N 116.649 116.649 117.932 -1.283 RESID 79 (Q): HA 4.212 4.212 4.380 -0.168 RESID 79 (Q): C 177.778 177.778 176.942 0.836 RESID 79 (Q): CA 57.922 57.922 58.291 -0.369 RESID 79 (Q): CB 28.659 28.659 28.664 -0.005 RESID 79 (Q): H 7.667 7.667 7.655 0.012 RESID 80 (K): N 118.855 118.855 117.041 1.814 RESID 80 (K): HA 4.293 4.293 4.156 0.137 RESID 80 (K): C 178.038 178.038 178.410 -0.372 RESID 80 (K): CA 57.474 57.474 58.073 -0.599 RESID 80 (K): CB 32.816 32.816 32.506 0.310 RESID 80 (K): H 7.766 7.766 7.366 0.400 RESID 81 (V): N 117.863 117.863 116.858 1.005 RESID 81 (V): HA 4.076 4.076 3.794 0.282 RESID 81 (V): C 176.805 176.805 177.185 -0.380 RESID 81 (V): CA 63.409 63.409 64.807 -1.398 RESID 81 (V): CB 32.423 32.423 32.048 0.374 RESID 81 (V): H 7.821 7.821 7.554 0.267 RESID 82 (E): N 122.552 122.552 119.031 3.521 RESID 82 (E): HA 4.277 4.277 4.234 0.043 RESID 82 (E): C 177.559 177.559 176.650 0.909 RESID 82 (E): CA 57.300 57.300 56.935 0.365 RESID 82 (E): CB 29.927 29.927 30.497 -0.570 RESID 82 (E): H 8.329 8.329 7.633 0.696 RESID 83 (G): N 109.040 109.040 106.956 2.084 RESID 83 (G): C 174.590 174.590 174.092 0.498 RESID 83 (G): CA 45.530 45.530 45.227 0.303 RESID 83 (G): H 8.309 8.309 8.521 -0.212 RESID 84 (S): N 115.258 115.258 116.244 -0.986 RESID 84 (S): HA 4.495 4.495 4.345 0.150 RESID 84 (S): C 175.217 175.217 174.929 0.288 RESID 84 (S): CA 58.580 58.580 58.488 0.092 RESID 84 (S): CB 63.827 63.827 62.431 1.396 RESID 84 (S): H 8.180 8.180 8.147 0.033 RESID 85 (G): N 110.681 110.681 109.649 1.032 RESID 85 (G): C 174.063 174.063 174.340 -0.277 RESID 85 (G): CA 45.395 45.395 45.677 -0.282 RESID 85 (G): H 8.472 8.472 8.658 -0.186 RESID 86 (D): N 120.537 120.537 120.089 0.448 RESID 86 (D): HA 4.597 4.597 4.401 0.196 RESID 86 (D): C 176.761 176.761 175.282 1.479 RESID 86 (D): CA 54.451 54.451 54.715 -0.264 RESID 86 (D): CB 41.069 41.069 41.012 0.057 RESID 86 (D): H 8.272 8.272 7.965 0.307 RESID 87 (K): N 121.608 121.608 119.058 2.550 RESID 87 (K): HA 4.246 4.246 4.138 0.108 RESID 87 (K): C 177.342 177.342 175.992 1.350 RESID 87 (K): CA 56.545 56.545 56.347 0.198 RESID 87 (K): CB 32.302 32.302 31.914 0.388 RESID 87 (K): H 8.344 8.344 8.436 -0.092 RESID 88 (G): N 108.711 108.711 109.609 -0.898 RESID 88 (G): C 174.216 174.216 174.389 -0.173 RESID 88 (G): CA 45.339 45.339 44.757 0.582 RESID 88 (G): H 8.449 8.449 8.341 0.108 RESID 89 (K): N 120.508 120.508 123.000 -2.492 RESID 89 (K): HA 4.266 4.266 4.500 -0.234 RESID 89 (K): C 176.464 176.464 176.255 0.209 RESID 89 (K): CA 56.214 56.214 55.510 0.704 RESID 89 (K): CB 32.824 32.824 33.655 -0.831 RESID 89 (K): H 7.958 7.958 8.174 -0.216 RESID 90 (I): N 121.127 121.127 117.974 3.153 RESID 90 (I): HA 4.091 4.091 4.415 -0.324 RESID 90 (I): C 175.896 175.896 175.454 0.442 RESID 90 (I): CA 61.022 61.022 60.304 0.718 RESID 90 (I): CB 38.488 38.488 39.204 -0.716 RESID 90 (I): H 8.005 8.005 8.139 -0.134 RESID 91 (F): N 123.843 123.843 128.142 -4.299 RESID 91 (F): HA 4.615 4.615 4.503 0.112 RESID 91 (F): C 175.327 175.327 175.438 -0.111 RESID 91 (F): CA 57.565 57.565 57.701 -0.136 RESID 91 (F): CB 39.457 39.457 39.397 0.060 RESID 91 (F): H 8.283 8.283 8.740 -0.457 RESID 92 (Q): N 122.349 122.349 125.320 -2.971 RESID 92 (Q): HA 4.296 4.296 4.245 0.051 RESID 92 (Q): C 175.338 175.338 175.188 0.150 RESID 92 (Q): CA 55.492 55.492 55.492 0.000 RESID 92 (Q): CB 29.708 29.708 29.421 0.287 RESID 92 (Q): H 8.212 8.212 8.334 -0.122 RESID 93 (K): N 123.137 123.137 122.771 0.366 RESID 93 (K): HA 4.250 4.250 4.178 0.072 RESID 93 (K): C 176.492 176.492 176.187 0.305 RESID 93 (K): CA 56.272 56.272 56.610 -0.338 RESID 93 (K): CB 33.055 33.055 32.894 0.161 RESID 93 (K): H 8.364 8.364 8.362 0.002 RESID 94 (E): N 122.671 122.671 121.091 1.580 RESID 94 (E): HA 4.246 4.246 4.511 -0.265 RESID 94 (E): C 177.008 177.008 175.392 1.616 RESID 94 (E): CA 56.848 56.848 55.991 0.857 RESID 94 (E): CB 30.054 30.054 29.192 0.862 RESID 94 (E): H 8.571 8.571 8.565 0.006 RESID 95 (G): N 110.337 110.337 112.189 -1.852 RESID 95 (G): C 174.070 174.070 174.017 0.053 RESID 95 (G): CA 45.191 45.191 45.757 -0.566 RESID 95 (G): H 8.490 8.490 7.929 0.561 RESID 96 (E): N 120.183 120.183 119.425 0.758 RESID 96 (E): HA 4.339 4.339 4.214 0.125 RESID 96 (E): C 176.463 176.463 175.296 1.167 RESID 96 (E): CA 56.204 56.204 57.126 -0.922 RESID 96 (E): CB 30.433 30.433 28.691 1.742 RESID 96 (E): H 8.142 8.142 8.675 -0.533 RESID 97 (S): N 116.979 116.979 113.978 3.001 RESID 97 (S): HA 4.472 4.472 4.623 -0.151 RESID 97 (S): C 174.162 174.162 173.887 0.275 RESID 97 (S): CA 58.070 58.070 57.385 0.685 RESID 97 (S): CB 63.710 63.710 64.819 -1.109 RESID 97 (S): H 8.381 8.381 7.770 0.611 RESID 98 (I): N 122.626 122.626 122.862 -0.236 RESID 98 (I): HA 4.201 4.201 4.011 0.190 RESID 98 (I): C 175.921 175.921 176.121 -0.200 RESID 98 (I): CA 60.947 60.947 61.828 -0.881 RESID 98 (I): CB 38.616 38.616 38.087 0.530 RESID 98 (I): H 8.216 8.216 8.379 -0.163 RESID 99 (L): N 126.765 126.765 129.392 -2.627 RESID 99 (L): HA 4.399 4.399 4.439 -0.040 RESID 99 (L): C 176.093 176.093 177.075 -0.982 RESID 99 (L): CA 54.853 54.853 54.750 0.103 RESID 99 (L): CB 42.135 42.135 40.889 1.246 RESID 99 (L): H 8.326 8.326 8.358 -0.032 N HA C CA CB H RESID 3 (S): -0.798 0.057 -0.843 -0.381 -1.314 0.237 RESID 4 (P): ----- 0.220 -0.326 -0.054 -0.174 ----- RESID 5 (D): 0.335 -0.040 1.088 -0.253 0.016 -0.609 RESID 6 (E): 3.219 -0.053 0.635 0.132 0.862 0.167 RESID 7 (N): 0.630 -0.145 -0.625 -0.965 -1.875 0.866 RESID 8 (I): -1.009 -0.143 ----- 0.943 -0.091 0.517 RESID 9 (A): 0.048 -0.016 0.969 0.117 -0.571 0.029 RESID 10 (K): -0.067 -0.014 0.964 0.301 -0.422 0.343 RESID 11 (F): 2.487 0.414 0.075 0.030 0.915 0.477 RESID 12 (E): 1.844 0.015 0.929 0.139 0.178 0.625 RESID 13 (K): 0.150 0.008 0.462 0.548 0.162 0.164 RESID 14 (A): 1.574 0.014 0.983 -0.041 -0.287 0.018 RESID 15 (Y): ----- -0.274 -1.715 0.518 -0.677 0.992 RESID 16 (K): 0.738 0.316 0.254 -1.321 -0.123 -0.380 RESID 17 (K): 0.276 0.110 ----- -0.483 -0.166 0.041 RESID 18 (A): -0.354 0.279 0.091 -0.991 0.642 0.122 RESID 19 (E): 1.822 0.280 0.698 0.434 0.433 0.780 RESID 20 (E): 0.803 -0.042 -0.297 0.119 0.104 0.015 RESID 21 (L): 0.194 -0.089 0.195 -0.083 -0.140 0.026 RESID 22 (N): 2.084 -0.038 -0.377 0.048 -0.232 0.398 RESID 23 (Q): 0.275 -0.016 0.497 -0.365 1.139 0.195 RESID 24 (G): 1.599 ----- -0.045 0.430 ----- 0.260 RESID 25 (E): -1.045 0.174 -2.184 0.568 -0.322 1.011 RESID 26 (L): ----- 0.150 1.554 -0.645 -0.684 -0.212 RESID 27 (M): 2.835 -0.234 ----- 0.030 2.144 -0.273 RESID 28 (G): -0.498 ----- -0.650 1.263 ----- 0.109 RESID 29 (R): -1.661 -0.027 -0.490 0.581 0.280 0.360 RESID 30 (A): -1.541 0.107 -0.230 0.714 -0.025 -0.165 RESID 31 (L): -2.457 0.169 -0.538 0.214 0.749 0.199 RESID 32 (Y): -1.112 -0.259 -1.338 -0.061 -0.053 0.174 RESID 33 (N): -0.743 -0.204 0.692 -0.060 -1.836 0.096 RESID 34 (I): 1.261 -0.257 0.267 1.194 0.777 -0.097 RESID 35 (G): -0.772 ----- -0.623 1.793 ----- 0.149 RESID 36 (L): -1.200 0.070 1.639 0.495 0.193 0.530 RESID 37 (E): 0.909 0.041 0.224 -0.600 0.760 -0.258 RESID 38 (K): -0.859 -0.125 0.609 -1.078 -1.332 0.585 RESID 39 (N): 0.903 -0.268 1.393 0.293 -0.067 0.233 RESID 40 (K): 2.388 -0.174 0.406 0.881 0.406 -0.135 RESID 41 (M): -3.409 0.031 -0.873 0.205 1.160 -0.201 RESID 42 (G): -0.571 ----- 0.340 -0.094 ----- 0.070 RESID 43 (K): 2.674 0.347 0.655 -1.696 -0.749 0.152 RESID 44 (V): -0.742 -0.049 -0.277 -0.159 0.015 -0.371 RESID 45 (K): -0.617 -0.001 0.740 0.901 0.212 -0.229 RESID 46 (E): -0.511 0.048 0.004 0.245 0.429 -0.637 RESID 47 (A): -0.328 -0.315 -1.096 1.021 0.072 0.676 RESID 48 (I): -2.334 -0.128 -1.077 0.686 0.793 0.223 RESID 49 (E): -1.851 0.036 0.717 0.387 0.123 -0.511 RESID 50 (Y): -1.431 -0.387 0.063 3.037 -0.700 0.183 RESID 51 (F): 1.131 0.282 0.765 -1.232 -0.265 1.053 RESID 52 (L): -0.192 0.108 1.174 -0.281 0.719 0.463 RESID 53 (R): 0.480 -0.007 0.682 -0.033 1.545 -0.050 RESID 54 (A): -0.500 -0.130 -1.475 -0.309 -0.777 0.689 RESID 55 (K): -1.760 -0.423 -1.602 0.969 0.163 0.450 RESID 56 (K): -3.142 -0.096 0.818 0.263 0.058 0.055 RESID 57 (V): 1.919 0.111 0.169 0.032 -0.221 -0.274 RESID 58 (F): -0.421 0.457 1.482 -1.543 -0.124 0.821 RESID 59 (D): 0.257 0.089 1.521 -0.300 -0.607 0.742 RESID 60 (A): 3.373 0.103 0.441 0.703 -0.713 0.319 RESID 61 (E): -0.852 0.095 -0.114 -1.353 -0.180 0.295 RESID 62 (H): 1.656 -0.074 -0.408 -0.387 -1.131 0.461 RESID 63 (D): -1.790 0.129 -0.387 -1.642 -0.688 0.365 RESID 64 (T): -0.389 -0.055 1.218 -1.153 -0.657 0.123 RESID 65 (D): 2.168 -0.043 0.156 0.361 0.744 0.109 RESID 66 (G): 2.893 ----- 0.711 0.391 ----- 0.381 RESID 67 (A): -2.085 -0.152 -0.030 1.273 0.063 0.608 RESID 68 (R): 0.560 -0.010 0.786 -0.059 -0.290 -0.107 RESID 69 (R): 0.524 -0.039 1.084 0.148 -0.688 -0.141 RESID 70 (A): 0.387 -0.384 -0.997 0.820 -1.089 0.374 RESID 71 (A): -1.974 -0.119 0.768 0.060 -0.095 0.784 RESID 72 (K): 1.949 -0.071 0.568 0.692 -0.513 -0.125 RESID 73 (S): 1.008 -0.375 -0.202 1.660 -1.726 0.138 RESID 74 (L): 1.833 0.011 -1.736 0.337 -0.049 0.374 RESID 75 (S): -1.431 0.038 0.753 -0.438 -0.154 0.139 RESID 76 (E): -1.164 -0.023 0.036 -0.044 0.134 0.249 RESID 77 (A): 0.754 0.153 0.345 0.279 -0.141 0.394 RESID 78 (Y): -1.222 0.224 0.291 -1.187 -0.299 0.395 RESID 79 (Q): -1.283 -0.168 0.836 -0.369 -0.005 0.012 RESID 80 (K): 1.814 0.137 -0.372 -0.599 0.310 0.400 RESID 81 (V): 1.005 0.282 -0.380 -1.398 0.374 0.267 RESID 82 (E): 3.521 0.043 0.909 0.365 -0.570 0.696 RESID 83 (G): 2.084 ----- 0.498 0.303 ----- -0.212 RESID 84 (S): -0.986 0.150 0.288 0.092 1.396 0.033 RESID 85 (G): 1.032 ----- -0.277 -0.282 ----- -0.186 RESID 86 (D): 0.448 0.196 1.479 -0.264 0.057 0.307 RESID 87 (K): 2.550 0.108 1.350 0.198 0.388 -0.092 RESID 88 (G): -0.898 ----- -0.173 0.582 ----- 0.108 RESID 89 (K): -2.492 -0.234 0.209 0.704 -0.831 -0.216 RESID 90 (I): 3.153 -0.324 0.442 0.718 -0.716 -0.134 RESID 91 (F): -4.299 0.112 -0.111 -0.136 0.060 -0.457 RESID 92 (Q): -2.971 0.051 0.150 0.000 0.287 -0.122 RESID 93 (K): 0.366 0.072 0.305 -0.338 0.161 0.002 RESID 94 (E): 1.580 -0.265 1.616 0.857 0.862 0.006 RESID 95 (G): -1.852 ----- 0.053 -0.566 ----- 0.561 RESID 96 (E): 0.758 0.125 1.167 -0.922 1.742 -0.533 RESID 97 (S): 3.001 -0.151 0.275 0.685 -1.109 0.611 RESID 98 (I): -0.236 0.190 -0.200 -0.881 0.530 -0.163 RESID 99 (L): -2.627 -0.040 -0.982 0.103 1.246 -0.032 DATA CS_STAT_INFO N RMS: 1.703 ppm Count: 94 Average Difference: -0.115 +/- 1.708 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 108 Average Difference: 0.019 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 95 Average Difference: -0.195 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 0.771 ppm Count: 98 Average Difference: -0.058 +/- 0.773 ppm DATA CS_STAT_INFO CB RMS: 0.745 ppm Count: 88 Average Difference: 0.024 +/- 0.749 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 96 Average Difference: -0.176 +/- 0.368 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 174.010 -0.119 RESID 2 (G): CA 44.831 44.831 44.694 0.137 RESID 3 (S): N 117.545 117.545 115.617 1.928 RESID 3 (S): HA 4.799 4.799 4.665 0.134 RESID 3 (S): C 173.162 173.162 174.004 -0.842 RESID 3 (S): CA 56.530 56.530 55.593 0.937 RESID 3 (S): CB 63.002 63.002 63.777 -0.775 RESID 3 (S): H 8.428 8.428 7.569 0.859 RESID 4 (P): HA 4.644 4.644 4.396 0.248 RESID 4 (P): C 178.093 178.093 178.151 -0.058 RESID 4 (P): CA 65.378 65.378 64.660 0.718 RESID 4 (P): CB 31.965 31.965 32.051 -0.086 RESID 5 (D): N 115.270 115.270 116.433 -1.163 RESID 5 (D): HA 4.353 4.353 4.350 0.003 RESID 5 (D): C 178.915 178.915 178.064 0.851 RESID 5 (D): CA 56.796 56.796 56.964 -0.168 RESID 5 (D): CB 40.690 40.690 40.422 0.268 RESID 5 (D): H 8.233 8.233 8.805 -0.572 RESID 6 (E): N 121.390 121.390 119.119 2.271 RESID 6 (E): HA 4.027 4.027 4.017 0.010 RESID 6 (E): C 178.836 178.836 178.738 0.098 RESID 6 (E): CA 58.594 58.594 59.258 -0.664 RESID 6 (E): CB 29.641 29.641 28.758 0.883 RESID 6 (E): H 7.770 7.770 7.749 0.021 RESID 7 (N): N 119.966 119.966 118.768 1.198 RESID 7 (N): HA 4.155 4.155 4.168 -0.013 RESID 7 (N): C 176.723 176.723 177.517 -0.794 RESID 7 (N): CA 55.007 55.007 55.557 -0.550 RESID 7 (N): CB 36.627 36.627 37.677 -1.050 RESID 7 (N): H 8.378 8.378 8.095 0.283 RESID 8 (I): N 119.915 119.915 121.060 -1.145 RESID 8 (I): HA 3.608 3.608 3.690 -0.082 RESID 8 (I): CA 66.495 66.495 65.588 0.907 RESID 8 (I): CB 37.558 37.558 37.725 -0.167 RESID 8 (I): H 8.626 8.626 8.170 0.456 RESID 9 (A): N 121.268 121.268 121.656 -0.388 RESID 9 (A): HA 4.235 4.235 3.843 0.392 RESID 9 (A): C 180.624 180.624 178.861 1.763 RESID 9 (A): CA 54.922 54.922 55.575 -0.653 RESID 9 (A): CB 17.710 17.710 17.964 -0.254 RESID 9 (A): H 7.597 7.597 8.059 -0.462 RESID 10 (K): N 118.798 118.798 119.119 -0.321 RESID 10 (K): HA 4.011 4.011 3.929 0.082 RESID 10 (K): C 180.034 180.034 179.087 0.947 RESID 10 (K): CA 59.264 59.264 59.179 0.085 RESID 10 (K): CB 31.744 31.744 32.150 -0.406 RESID 10 (K): H 7.569 7.569 7.443 0.126 RESID 11 (F): N 121.394 121.394 117.103 4.291 RESID 11 (F): HA 4.728 4.728 4.418 0.310 RESID 11 (F): C 178.445 178.445 178.328 0.117 RESID 11 (F): CA 59.549 59.549 59.515 0.034 RESID 11 (F): CB 39.001 39.001 38.240 0.761 RESID 11 (F): H 8.347 8.347 7.945 0.402 RESID 12 (E): N 121.864 121.864 121.114 0.750 RESID 12 (E): HA 4.127 4.127 4.154 -0.027 RESID 12 (E): C 179.600 179.600 179.076 0.524 RESID 12 (E): CA 59.803 59.803 59.556 0.247 RESID 12 (E): CB 29.488 29.488 29.276 0.211 RESID 12 (E): H 9.184 9.184 8.092 1.092 RESID 13 (K): N 120.472 120.472 119.133 1.339 RESID 13 (K): HA 4.127 4.127 4.189 -0.062 RESID 13 (K): C 179.120 179.120 179.000 0.120 RESID 13 (K): CA 59.308 59.308 58.583 0.725 RESID 13 (K): CB 32.147 32.147 32.019 0.128 RESID 13 (K): H 7.800 7.800 8.073 -0.273 RESID 14 (A): N 122.753 122.753 122.578 0.175 RESID 14 (A): HA 4.205 4.205 4.126 0.079 RESID 14 (A): C 180.640 180.640 178.829 1.811 RESID 14 (A): CA 54.756 54.756 54.783 -0.027 RESID 14 (A): CB 17.913 17.913 18.514 -0.601 RESID 14 (A): H 8.001 8.001 7.805 0.196 RESID 15 (Y): HA 3.850 3.850 4.225 -0.375 RESID 15 (Y): C 175.898 175.898 177.429 -1.531 RESID 15 (Y): CA 62.008 62.008 60.845 1.163 RESID 15 (Y): CB 37.756 37.756 38.562 -0.806 RESID 15 (Y): H 8.906 8.906 7.922 0.984 RESID 16 (K): N 119.082 119.082 117.809 1.273 RESID 16 (K): HA 3.985 3.985 3.872 0.113 RESID 16 (K): C 179.068 179.068 178.888 0.180 RESID 16 (K): CA 58.622 58.622 58.483 0.139 RESID 16 (K): CB 32.131 32.131 31.820 0.311 RESID 16 (K): H 8.059 8.059 7.871 0.188 RESID 17 (K): N 119.708 119.708 120.487 -0.779 RESID 17 (K): HA 4.142 4.142 4.361 -0.219 RESID 17 (K): CA 57.951 57.951 59.172 -1.220 RESID 17 (K): CB 31.802 31.802 32.470 -0.668 RESID 17 (K): H 7.900 7.900 7.838 0.062 RESID 18 (A): N 120.860 120.860 122.092 -1.232 RESID 18 (A): HA 4.329 4.329 4.017 0.312 RESID 18 (A): C 179.572 179.572 179.406 0.166 RESID 18 (A): CA 54.110 54.110 55.343 -1.233 RESID 18 (A): CB 18.782 18.782 17.853 0.929 RESID 18 (A): H 7.854 7.854 8.047 -0.193 RESID 19 (E): N 120.904 120.904 118.653 2.251 RESID 19 (E): HA 4.240 4.240 3.942 0.298 RESID 19 (E): C 180.268 180.268 179.015 1.253 RESID 19 (E): CA 59.147 59.147 58.972 0.175 RESID 19 (E): CB 29.889 29.889 29.305 0.584 RESID 19 (E): H 8.690 8.690 7.668 1.022 RESID 20 (E): N 120.868 120.868 119.092 1.776 RESID 20 (E): HA 4.024 4.024 4.069 -0.045 RESID 20 (E): C 177.975 177.975 178.907 -0.932 RESID 20 (E): CA 58.935 58.935 58.538 0.397 RESID 20 (E): CB 29.549 29.549 29.600 -0.051 RESID 20 (E): H 7.898 7.898 7.537 0.361 RESID 21 (L): N 116.701 116.701 116.106 0.595 RESID 21 (L): HA 4.351 4.351 4.268 0.083 RESID 21 (L): C 176.199 176.199 176.783 -0.584 RESID 21 (L): CA 54.158 54.158 54.820 -0.662 RESID 21 (L): CB 41.776 41.776 42.231 -0.455 RESID 21 (L): H 7.393 7.393 7.838 -0.445 RESID 22 (N): N 118.557 118.557 115.945 2.612 RESID 22 (N): HA 4.278 4.278 4.458 -0.180 RESID 22 (N): C 174.436 174.436 174.304 0.132 RESID 22 (N): CA 54.104 54.104 54.230 -0.126 RESID 22 (N): CB 37.364 37.364 37.964 -0.600 RESID 22 (N): H 7.994 7.994 7.702 0.292 RESID 23 (Q): N 118.344 118.344 118.000 0.344 RESID 23 (Q): HA 4.557 4.557 4.656 -0.099 RESID 23 (Q): C 176.685 176.685 176.323 0.362 RESID 23 (Q): CA 53.983 53.983 54.655 -0.672 RESID 23 (Q): CB 27.770 27.770 29.347 -1.577 RESID 23 (Q): H 8.378 8.378 7.827 0.551 RESID 24 (G): N 113.071 113.071 114.411 -1.340 RESID 24 (G): C 175.286 175.286 175.324 -0.038 RESID 24 (G): CA 47.823 47.823 46.766 1.057 RESID 24 (G): H 8.468 8.468 8.843 -0.375 RESID 25 (E): N 120.717 120.717 121.954 -1.237 RESID 25 (E): HA 4.124 4.124 4.094 0.030 RESID 25 (E): C 176.495 176.495 178.783 -2.288 RESID 25 (E): CA 59.621 59.621 59.071 0.550 RESID 25 (E): CB 28.636 28.636 29.142 -0.506 RESID 25 (E): H 9.067 9.067 8.210 0.857 RESID 26 (L): HA 4.222 4.222 4.114 0.108 RESID 26 (L): C 180.590 180.590 179.358 1.232 RESID 26 (L): CA 56.882 56.882 57.754 -0.872 RESID 26 (L): CB 41.231 41.231 41.623 -0.392 RESID 26 (L): H 7.165 7.165 7.410 -0.245 RESID 27 (M): N 121.053 121.053 118.003 3.050 RESID 27 (M): HA 3.932 3.932 4.367 -0.435 RESID 27 (M): CA 59.980 59.980 59.551 0.429 RESID 27 (M): CB 34.537 34.537 32.252 2.285 RESID 27 (M): H 8.203 8.203 7.508 0.695 RESID 28 (G): N 106.038 106.038 107.261 -1.223 RESID 28 (G): C 174.900 174.900 175.653 -0.753 RESID 28 (G): CA 47.672 47.672 46.456 1.216 RESID 28 (G): H 8.527 8.527 8.315 0.212 RESID 29 (R): N 120.201 120.201 122.191 -1.990 RESID 29 (R): HA 4.195 4.195 4.154 0.041 RESID 29 (R): C 178.065 178.065 178.471 -0.406 RESID 29 (R): CA 59.974 59.974 59.426 0.548 RESID 29 (R): CB 30.416 30.416 30.178 0.238 RESID 29 (R): H 8.224 8.224 8.228 -0.004 RESID 30 (A): N 121.394 121.394 122.794 -1.400 RESID 30 (A): HA 4.197 4.197 4.091 0.106 RESID 30 (A): C 179.433 179.433 179.723 -0.290 RESID 30 (A): CA 55.838 55.838 55.118 0.720 RESID 30 (A): CB 18.269 18.269 18.323 -0.054 RESID 30 (A): H 7.876 7.876 7.862 0.014 RESID 31 (L): N 116.122 116.122 118.247 -2.125 RESID 31 (L): HA 4.003 4.003 3.858 0.145 RESID 31 (L): C 178.416 178.416 178.977 -0.561 RESID 31 (L): CA 57.921 57.921 57.504 0.417 RESID 31 (L): CB 42.463 42.463 41.707 0.756 RESID 31 (L): H 8.084 8.084 7.766 0.318 RESID 32 (Y): N 119.225 119.225 120.740 -1.515 RESID 32 (Y): HA 4.063 4.063 4.343 -0.280 RESID 32 (Y): C 176.310 176.310 177.778 -1.468 RESID 32 (Y): CA 61.992 61.992 61.971 0.021 RESID 32 (Y): CB 38.659 38.659 38.561 0.098 RESID 32 (Y): H 8.562 8.562 8.199 0.363 RESID 33 (N): N 116.880 116.880 117.219 -0.339 RESID 33 (N): HA 4.068 4.068 4.201 -0.133 RESID 33 (N): C 178.353 178.353 177.698 0.655 RESID 33 (N): CA 55.858 55.858 56.686 -0.828 RESID 33 (N): CB 35.968 35.968 38.064 -2.096 RESID 33 (N): H 8.213 8.213 7.934 0.279 RESID 34 (I): N 121.401 121.401 120.617 0.784 RESID 34 (I): HA 3.300 3.300 3.657 -0.357 RESID 34 (I): C 177.867 177.867 177.660 0.207 RESID 34 (I): CA 66.528 66.528 65.521 1.007 RESID 34 (I): CB 37.839 37.839 37.310 0.528 RESID 34 (I): H 8.087 8.087 8.052 0.035 RESID 35 (G): N 107.275 107.275 107.570 -0.295 RESID 35 (G): C 175.048 175.048 175.806 -0.758 RESID 35 (G): CA 48.547 48.547 46.793 1.754 RESID 35 (G): H 7.922 7.922 7.904 0.018 RESID 36 (L): N 120.414 120.414 121.872 -1.458 RESID 36 (L): HA 4.048 4.048 4.067 -0.019 RESID 36 (L): C 180.804 180.804 179.790 1.014 RESID 36 (L): CA 58.063 58.063 57.500 0.563 RESID 36 (L): CB 41.701 41.701 41.603 0.098 RESID 36 (L): H 8.177 8.177 7.862 0.315 RESID 37 (E): N 120.083 120.083 119.441 0.642 RESID 37 (E): HA 4.075 4.075 4.115 -0.040 RESID 37 (E): C 179.517 179.517 178.980 0.537 RESID 37 (E): CA 58.603 58.603 58.955 -0.352 RESID 37 (E): CB 29.799 29.799 28.989 0.810 RESID 37 (E): H 7.750 7.750 7.905 -0.155 RESID 38 (K): N 118.263 118.263 118.638 -0.375 RESID 38 (K): HA 3.862 3.862 3.954 -0.092 RESID 38 (K): C 179.253 179.253 178.685 0.568 RESID 38 (K): CA 57.937 57.937 58.807 -0.870 RESID 38 (K): CB 30.769 30.769 31.727 -0.958 RESID 38 (K): H 8.550 8.550 7.879 0.671 RESID 39 (N): N 118.329 118.329 117.372 0.957 RESID 39 (N): HA 4.193 4.193 4.510 -0.317 RESID 39 (N): C 179.428 179.428 178.340 1.088 RESID 39 (N): CA 56.177 56.177 55.805 0.372 RESID 39 (N): CB 38.478 38.478 38.436 0.042 RESID 39 (N): H 8.294 8.294 8.061 0.233 RESID 40 (K): N 121.176 121.176 119.030 2.146 RESID 40 (K): HA 4.047 4.047 4.145 -0.098 RESID 40 (K): C 178.229 178.229 177.321 0.908 RESID 40 (K): CA 59.471 59.471 58.892 0.579 RESID 40 (K): CB 32.427 32.427 32.618 -0.191 RESID 40 (K): H 7.912 7.912 7.569 0.343 RESID 41 (M): N 114.548 114.548 114.843 -0.295 RESID 41 (M): HA 4.512 4.512 4.396 0.116 RESID 41 (M): C 175.915 175.915 176.502 -0.587 RESID 41 (M): CA 55.529 55.529 55.588 -0.059 RESID 41 (M): CB 34.022 34.022 32.943 1.079 RESID 41 (M): H 7.389 7.389 7.259 0.130 RESID 42 (G): N 107.409 107.409 106.647 0.762 RESID 42 (G): C 175.041 175.041 175.176 -0.135 RESID 42 (G): CA 45.335 45.335 45.533 -0.198 RESID 42 (G): H 7.929 7.929 7.537 0.392 RESID 43 (K): N 124.326 124.326 121.803 2.523 RESID 43 (K): HA 4.684 4.684 4.581 0.103 RESID 43 (K): C 176.514 176.514 176.124 0.390 RESID 43 (K): CA 53.791 53.791 54.115 -0.324 RESID 43 (K): CB 30.065 30.065 31.448 -1.383 RESID 43 (K): H 8.040 8.040 8.060 -0.020 RESID 44 (V): N 121.020 121.020 120.449 0.571 RESID 44 (V): HA 3.580 3.580 3.720 -0.140 RESID 44 (V): C 177.096 177.096 177.547 -0.451 RESID 44 (V): CA 66.166 66.166 65.062 1.104 RESID 44 (V): CB 31.869 31.869 31.639 0.230 RESID 44 (V): H 7.439 7.439 7.507 -0.068 RESID 45 (K): N 119.164 119.164 120.400 -1.236 RESID 45 (K): HA 3.950 3.950 3.951 -0.001 RESID 45 (K): C 179.726 179.726 178.855 0.871 RESID 45 (K): CA 60.153 60.153 59.914 0.239 RESID 45 (K): CB 31.446 31.446 31.681 -0.235 RESID 45 (K): H 8.427 8.427 8.546 -0.119 RESID 46 (E): N 118.446 118.446 119.485 -1.039 RESID 46 (E): HA 4.092 4.092 4.147 -0.055 RESID 46 (E): C 178.490 178.490 178.766 -0.276 RESID 46 (E): CA 59.327 59.327 59.136 0.191 RESID 46 (E): CB 29.764 29.764 29.673 0.091 RESID 46 (E): H 7.867 7.867 7.704 0.163 RESID 47 (A): N 122.279 122.279 122.871 -0.592 RESID 47 (A): HA 3.513 3.513 3.653 -0.140 RESID 47 (A): C 178.065 178.065 179.020 -0.955 RESID 47 (A): CA 55.905 55.905 54.945 0.960 RESID 47 (A): CB 18.256 18.256 18.132 0.124 RESID 47 (A): H 8.315 8.315 7.523 0.792 RESID 48 (I): N 115.863 115.863 117.751 -1.888 RESID 48 (I): HA 3.401 3.401 3.431 -0.030 RESID 48 (I): C 176.808 176.808 177.892 -1.084 RESID 48 (I): CA 66.282 66.282 65.817 0.465 RESID 48 (I): CB 38.375 38.375 37.717 0.659 RESID 48 (I): H 8.077 8.077 7.974 0.103 RESID 49 (E): N 116.853 116.853 118.628 -1.775 RESID 49 (E): HA 3.920 3.920 3.898 0.022 RESID 49 (E): C 179.914 179.914 179.053 0.861 RESID 49 (E): CA 59.535 59.535 59.590 -0.055 RESID 49 (E): CB 28.995 28.995 29.103 -0.108 RESID 49 (E): H 7.175 7.175 7.738 -0.563 RESID 50 (Y): N 117.578 117.578 119.542 -1.964 RESID 50 (Y): HA 3.774 3.774 4.166 -0.392 RESID 50 (Y): C 178.462 178.462 178.215 0.247 RESID 50 (Y): CA 64.368 64.368 61.422 2.946 RESID 50 (Y): CB 37.345 37.345 38.172 -0.827 RESID 50 (Y): H 7.676 7.676 7.784 -0.107 RESID 51 (F): N 119.480 119.480 117.948 1.532 RESID 51 (F): HA 4.711 4.711 4.468 0.243 RESID 51 (F): C 178.720 178.720 178.079 0.641 RESID 51 (F): CA 58.958 58.958 59.653 -0.695 RESID 51 (F): CB 37.771 37.771 37.950 -0.179 RESID 51 (F): H 9.013 9.013 8.268 0.745 RESID 52 (L): N 120.365 120.365 121.041 -0.676 RESID 52 (L): HA 4.093 4.093 3.935 0.158 RESID 52 (L): C 180.229 180.229 178.992 1.237 RESID 52 (L): CA 58.252 58.252 58.375 -0.123 RESID 52 (L): CB 42.160 42.160 41.566 0.594 RESID 52 (L): H 8.906 8.906 8.483 0.423 RESID 53 (R): N 119.294 119.294 118.782 0.512 RESID 53 (R): HA 3.929 3.929 3.969 -0.040 RESID 53 (R): C 179.087 179.087 178.460 0.627 RESID 53 (R): CA 59.580 59.580 59.650 -0.070 RESID 53 (R): CB 31.418 31.418 29.946 1.472 RESID 53 (R): H 7.846 7.846 8.104 -0.259 RESID 54 (A): N 121.351 121.351 121.834 -0.483 RESID 54 (A): HA 3.693 3.693 3.904 -0.211 RESID 54 (A): C 177.631 177.631 179.079 -1.448 RESID 54 (A): CA 55.115 55.115 55.332 -0.217 RESID 54 (A): CB 17.612 17.612 18.289 -0.677 RESID 54 (A): H 8.892 8.892 8.159 0.733 RESID 55 (K): N 117.135 117.135 118.548 -1.413 RESID 55 (K): HA 3.835 3.835 4.303 -0.468 RESID 55 (K): C 176.970 176.970 178.594 -1.624 RESID 55 (K): CA 60.725 60.725 59.666 1.059 RESID 55 (K): CB 32.602 32.602 32.420 0.182 RESID 55 (K): H 8.626 8.626 8.111 0.515 RESID 56 (K): N 116.695 116.695 119.936 -3.241 RESID 56 (K): HA 4.171 4.171 4.250 -0.079 RESID 56 (K): C 180.037 180.037 179.186 0.851 RESID 56 (K): CA 59.606 59.606 59.306 0.300 RESID 56 (K): CB 32.349 32.349 32.277 0.072 RESID 56 (K): H 7.652 7.652 7.796 -0.144 RESID 57 (V): N 120.809 120.809 118.946 1.863 RESID 57 (V): HA 3.753 3.753 3.729 0.024 RESID 57 (V): C 178.174 178.174 177.847 0.327 RESID 57 (V): CA 66.226 66.226 66.052 0.173 RESID 57 (V): CB 31.424 31.424 31.377 0.047 RESID 57 (V): H 7.583 7.583 7.970 -0.387 RESID 58 (F): N 118.864 118.864 119.945 -1.081 RESID 58 (F): HA 4.521 4.521 4.178 0.343 RESID 58 (F): C 179.187 179.187 177.500 1.687 RESID 58 (F): CA 59.849 59.849 61.394 -1.545 RESID 58 (F): CB 37.753 37.753 37.933 -0.180 RESID 58 (F): H 8.871 8.871 7.994 0.877 RESID 59 (D): N 119.714 119.714 118.916 0.798 RESID 59 (D): HA 4.444 4.444 4.315 0.129 RESID 59 (D): C 180.066 180.066 178.189 1.877 RESID 59 (D): CA 57.201 57.201 56.874 0.327 RESID 59 (D): CB 39.713 39.713 40.360 -0.647 RESID 59 (D): H 9.157 9.157 8.251 0.906 RESID 60 (A): N 124.290 124.290 121.855 2.435 RESID 60 (A): HA 4.087 4.087 4.087 0.000 RESID 60 (A): C 179.389 179.389 178.715 0.674 RESID 60 (A): CA 54.760 54.760 54.356 0.404 RESID 60 (A): CB 18.025 18.025 18.625 -0.601 RESID 60 (A): H 7.742 7.742 7.636 0.106 RESID 61 (E): N 114.493 114.493 115.695 -1.202 RESID 61 (E): HA 4.259 4.259 4.237 0.022 RESID 61 (E): C 175.970 175.970 177.065 -1.095 RESID 61 (E): CA 55.049 55.049 56.751 -1.702 RESID 61 (E): CB 29.724 29.724 30.200 -0.476 RESID 61 (E): H 7.908 7.908 7.877 0.031 RESID 62 (H): N 115.130 115.130 113.331 1.799 RESID 62 (H): HA 4.264 4.264 4.379 -0.115 RESID 62 (H): C 173.916 173.916 174.137 -0.221 RESID 62 (H): CA 56.531 56.531 56.943 -0.412 RESID 62 (H): CB 26.039 26.039 27.165 -1.125 RESID 62 (H): H 7.830 7.830 7.576 0.254 RESID 63 (D): N 118.507 118.507 120.183 -1.676 RESID 63 (D): HA 4.854 4.854 4.809 0.045 RESID 63 (D): C 176.143 176.143 176.382 -0.239 RESID 63 (D): CA 52.127 52.127 52.961 -0.834 RESID 63 (D): CB 40.068 40.068 40.897 -0.829 RESID 63 (D): H 8.521 8.521 8.197 0.324 RESID 64 (T): N 119.037 119.037 121.739 -2.702 RESID 64 (T): HA 3.869 3.869 4.038 -0.169 RESID 64 (T): C 176.814 176.814 175.426 1.388 RESID 64 (T): CA 65.198 65.198 64.662 0.536 RESID 64 (T): CB 68.315 68.315 69.013 -0.698 RESID 64 (T): H 7.907 7.907 8.162 -0.255 RESID 65 (D): N 122.892 122.892 120.040 2.852 RESID 65 (D): HA 4.287 4.287 4.385 -0.098 RESID 65 (D): C 178.326 178.326 177.991 0.335 RESID 65 (D): CA 57.350 57.350 57.019 0.331 RESID 65 (D): CB 41.121 41.121 40.537 0.584 RESID 65 (D): H 8.375 8.375 8.229 0.146 RESID 66 (G): N 109.334 109.334 106.882 2.452 RESID 66 (G): C 175.861 175.861 175.025 0.836 RESID 66 (G): CA 46.136 46.136 45.660 0.476 RESID 66 (G): H 8.234 8.234 7.654 0.580 RESID 67 (A): N 122.888 122.888 124.861 -1.973 RESID 67 (A): HA 3.892 3.892 4.053 -0.161 RESID 67 (A): C 179.384 179.384 179.301 0.083 RESID 67 (A): CA 55.960 55.960 54.812 1.148 RESID 67 (A): CB 18.611 18.611 18.541 0.070 RESID 67 (A): H 7.949 7.949 7.529 0.420 RESID 68 (R): N 118.221 118.221 116.951 1.270 RESID 68 (R): HA 3.993 3.993 4.019 -0.026 RESID 68 (R): C 179.355 179.355 178.204 1.151 RESID 68 (R): CA 59.234 59.234 59.069 0.165 RESID 68 (R): CB 29.799 29.799 29.712 0.087 RESID 68 (R): H 7.917 7.917 8.090 -0.173 RESID 69 (R): N 120.551 120.551 119.831 0.720 RESID 69 (R): HA 3.923 3.923 4.083 -0.160 RESID 69 (R): C 179.120 179.120 177.980 1.140 RESID 69 (R): CA 59.310 59.310 58.598 0.712 RESID 69 (R): CB 29.189 29.189 29.819 -0.630 RESID 69 (R): H 7.749 7.749 7.397 0.352 RESID 70 (A): N 121.098 121.098 121.247 -0.149 RESID 70 (A): HA 4.016 4.016 4.343 -0.327 RESID 70 (A): C 178.438 178.438 179.350 -0.912 RESID 70 (A): CA 55.536 55.536 54.794 0.742 RESID 70 (A): CB 17.216 17.216 18.320 -1.103 RESID 70 (A): H 8.245 8.245 7.991 0.254 RESID 71 (A): N 119.333 119.333 120.896 -1.563 RESID 71 (A): HA 4.047 4.047 4.141 -0.094 RESID 71 (A): C 180.219 180.219 179.282 0.937 RESID 71 (A): CA 55.083 55.083 54.869 0.214 RESID 71 (A): CB 18.198 18.198 18.307 -0.109 RESID 71 (A): H 8.565 8.565 7.985 0.580 RESID 72 (K): N 121.188 121.188 119.113 2.075 RESID 72 (K): HA 4.107 4.107 3.974 0.133 RESID 72 (K): C 179.155 179.155 178.330 0.825 RESID 72 (K): CA 59.271 59.271 59.557 -0.286 RESID 72 (K): CB 31.786 31.786 32.283 -0.497 RESID 72 (K): H 8.108 8.108 7.887 0.221 RESID 73 (S): N 116.976 116.976 114.887 2.089 RESID 73 (S): HA 3.957 3.957 4.120 -0.163 RESID 73 (S): C 176.394 176.394 176.490 -0.096 RESID 73 (S): CA 62.753 62.753 60.520 2.233 RESID 73 (S): CB 60.718 60.718 62.120 -1.402 RESID 73 (S): H 8.057 8.057 7.735 0.322 RESID 74 (L): N 123.741 123.741 122.343 1.398 RESID 74 (L): HA 3.831 3.831 3.919 -0.088 RESID 74 (L): C 176.704 176.704 178.439 -1.735 RESID 74 (L): CA 58.545 58.545 57.876 0.669 RESID 74 (L): CB 41.862 41.862 41.607 0.255 RESID 74 (L): H 8.341 8.341 7.788 0.553 RESID 75 (S): N 113.508 113.508 114.971 -1.463 RESID 75 (S): HA 4.277 4.277 4.234 0.043 RESID 75 (S): C 177.668 177.668 177.023 0.645 RESID 75 (S): CA 61.926 61.926 62.294 -0.368 RESID 75 (S): CB 62.702 62.702 62.887 -0.185 RESID 75 (S): H 8.055 8.055 8.051 0.004 RESID 76 (E): N 119.999 119.999 120.052 -0.053 RESID 76 (E): HA 4.041 4.041 4.117 -0.076 RESID 76 (E): C 178.836 178.836 178.682 0.154 RESID 76 (E): CA 58.928 58.928 58.745 0.184 RESID 76 (E): CB 29.684 29.684 29.243 0.441 RESID 76 (E): H 7.874 7.874 7.792 0.082 RESID 77 (A): N 123.551 123.551 121.988 1.563 RESID 77 (A): HA 4.242 4.242 4.125 0.117 RESID 77 (A): C 180.005 180.005 179.805 0.200 RESID 77 (A): CA 55.031 55.031 54.748 0.283 RESID 77 (A): CB 18.237 18.237 18.281 -0.044 RESID 77 (A): H 8.043 8.043 7.597 0.446 RESID 78 (Y): N 116.371 116.371 118.224 -1.853 RESID 78 (Y): HA 4.418 4.418 4.150 0.268 RESID 78 (Y): C 178.901 178.901 178.396 0.505 RESID 78 (Y): CA 60.302 60.302 61.087 -0.785 RESID 78 (Y): CB 37.416 37.416 37.879 -0.463 RESID 78 (Y): H 8.699 8.699 8.287 0.412 RESID 79 (Q): N 116.649 116.649 117.966 -1.317 RESID 79 (Q): HA 4.212 4.212 4.212 0.000 RESID 79 (Q): C 177.778 177.778 178.428 -0.650 RESID 79 (Q): CA 57.922 57.922 58.726 -0.804 RESID 79 (Q): CB 28.659 28.659 28.825 -0.166 RESID 79 (Q): H 7.667 7.667 7.812 -0.145 RESID 80 (K): N 118.855 118.855 115.521 3.334 RESID 80 (K): HA 4.293 4.293 4.203 0.090 RESID 80 (K): C 178.038 178.038 177.307 0.731 RESID 80 (K): CA 57.474 57.474 58.537 -1.063 RESID 80 (K): CB 32.816 32.816 32.341 0.475 RESID 80 (K): H 7.766 7.766 7.469 0.297 RESID 81 (V): N 117.863 117.863 117.591 0.272 RESID 81 (V): HA 4.076 4.076 4.057 0.019 RESID 81 (V): C 176.805 176.805 176.876 -0.071 RESID 81 (V): CA 63.409 63.409 62.771 0.638 RESID 81 (V): CB 32.423 32.423 31.532 0.891 RESID 81 (V): H 7.821 7.821 7.231 0.590 RESID 82 (E): N 122.552 122.552 119.759 2.793 RESID 82 (E): HA 4.277 4.277 4.433 -0.156 RESID 82 (E): C 177.559 177.559 177.866 -0.307 RESID 82 (E): CA 57.300 57.300 56.222 1.078 RESID 82 (E): CB 29.927 29.927 30.684 -0.757 RESID 82 (E): H 8.329 8.329 7.727 0.602 RESID 83 (G): N 109.040 109.040 108.978 0.062 RESID 83 (G): C 174.590 174.590 174.099 0.491 RESID 83 (G): CA 45.530 45.530 45.861 -0.332 RESID 83 (G): H 8.309 8.309 8.668 -0.359 RESID 84 (S): N 115.258 115.258 115.178 0.080 RESID 84 (S): HA 4.495 4.495 4.544 -0.049 RESID 84 (S): C 175.217 175.217 174.421 0.796 RESID 84 (S): CA 58.580 58.580 59.089 -0.509 RESID 84 (S): CB 63.827 63.827 63.581 0.246 RESID 84 (S): H 8.180 8.180 8.001 0.179 RESID 85 (G): N 110.681 110.681 109.599 1.082 RESID 85 (G): C 174.063 174.063 173.787 0.276 RESID 85 (G): CA 45.395 45.395 45.263 0.132 RESID 85 (G): H 8.472 8.472 7.787 0.685 RESID 86 (D): N 120.537 120.537 120.084 0.453 RESID 86 (D): HA 4.597 4.597 4.704 -0.107 RESID 86 (D): C 176.761 176.761 175.797 0.964 RESID 86 (D): CA 54.451 54.451 54.566 -0.116 RESID 86 (D): CB 41.069 41.069 40.072 0.997 RESID 86 (D): H 8.272 8.272 8.166 0.106 RESID 87 (K): N 121.608 121.608 120.559 1.049 RESID 87 (K): HA 4.246 4.246 4.543 -0.297 RESID 87 (K): C 177.342 177.342 175.301 2.041 RESID 87 (K): CA 56.545 56.545 55.864 0.681 RESID 87 (K): CB 32.302 32.302 34.493 -2.191 RESID 87 (K): H 8.344 8.344 7.751 0.593 RESID 88 (G): N 108.711 108.711 110.416 -1.705 RESID 88 (G): C 174.216 174.216 172.892 1.324 RESID 88 (G): CA 45.339 45.339 45.158 0.181 RESID 88 (G): H 8.449 8.449 8.054 0.395 RESID 89 (K): N 120.508 120.508 121.350 -0.842 RESID 89 (K): HA 4.266 4.266 4.669 -0.403 RESID 89 (K): C 176.464 176.464 176.397 0.067 RESID 89 (K): CA 56.214 56.214 55.416 0.798 RESID 89 (K): CB 32.824 32.824 33.080 -0.255 RESID 89 (K): H 7.958 7.958 8.314 -0.356 RESID 90 (I): N 121.127 121.127 127.951 -6.824 RESID 90 (I): HA 4.091 4.091 4.159 -0.068 RESID 90 (I): C 175.896 175.896 175.620 0.276 RESID 90 (I): CA 61.022 61.022 60.951 0.071 RESID 90 (I): CB 38.488 38.488 37.297 1.191 RESID 90 (I): H 8.005 8.005 8.652 -0.647 RESID 91 (F): N 123.843 123.843 130.099 -6.256 RESID 91 (F): HA 4.615 4.615 4.573 0.042 RESID 91 (F): C 175.327 175.327 174.951 0.376 RESID 91 (F): CA 57.565 57.565 57.348 0.217 RESID 91 (F): CB 39.457 39.457 40.194 -0.737 RESID 91 (F): H 8.283 8.283 8.464 -0.181 RESID 92 (Q): N 122.349 122.349 127.720 -5.371 RESID 92 (Q): HA 4.296 4.296 4.050 0.246 RESID 92 (Q): C 175.338 175.338 174.629 0.709 RESID 92 (Q): CA 55.492 55.492 55.235 0.257 RESID 92 (Q): CB 29.708 29.708 28.809 0.899 RESID 92 (Q): H 8.212 8.212 8.261 -0.049 RESID 93 (K): N 123.137 123.137 127.467 -4.330 RESID 93 (K): HA 4.250 4.250 4.201 0.049 RESID 93 (K): C 176.492 176.492 176.213 0.279 RESID 93 (K): CA 56.272 56.272 55.661 0.611 RESID 93 (K): CB 33.055 33.055 33.156 -0.101 RESID 93 (K): H 8.364 8.364 8.339 0.025 RESID 94 (E): N 122.671 122.671 123.935 -1.264 RESID 94 (E): HA 4.246 4.246 4.470 -0.224 RESID 94 (E): C 177.008 177.008 176.383 0.625 RESID 94 (E): CA 56.848 56.848 55.889 0.959 RESID 94 (E): CB 30.054 30.054 30.465 -0.411 RESID 94 (E): H 8.571 8.571 8.590 -0.019 RESID 95 (G): N 110.337 110.337 111.066 -0.729 RESID 95 (G): C 174.070 174.070 172.958 1.112 RESID 95 (G): CA 45.191 45.191 45.026 0.166 RESID 95 (G): H 8.490 8.490 8.133 0.357 RESID 96 (E): N 120.183 120.183 119.235 0.948 RESID 96 (E): HA 4.339 4.339 4.712 -0.373 RESID 96 (E): C 176.463 176.463 175.229 1.234 RESID 96 (E): CA 56.204 56.204 54.993 1.211 RESID 96 (E): CB 30.433 30.433 31.716 -1.283 RESID 96 (E): H 8.142 8.142 8.310 -0.168 RESID 97 (S): N 116.979 116.979 115.066 1.913 RESID 97 (S): HA 4.472 4.472 4.711 -0.239 RESID 97 (S): C 174.162 174.162 174.453 -0.291 RESID 97 (S): CA 58.070 58.070 57.961 0.109 RESID 97 (S): CB 63.710 63.710 63.853 -0.143 RESID 97 (S): H 8.381 8.381 8.501 -0.120 RESID 98 (I): N 122.626 122.626 119.523 3.103 RESID 98 (I): HA 4.201 4.201 4.311 -0.110 RESID 98 (I): C 175.921 175.921 175.631 0.290 RESID 98 (I): CA 60.947 60.947 61.176 -0.230 RESID 98 (I): CB 38.616 38.616 38.345 0.271 RESID 98 (I): H 8.216 8.216 7.714 0.502 RESID 99 (L): N 126.765 126.765 119.921 6.844 RESID 99 (L): HA 4.399 4.399 4.077 0.322 RESID 99 (L): C 176.093 176.093 176.701 -0.608 RESID 99 (L): CA 54.853 54.853 55.681 -0.828 RESID 99 (L): CB 42.135 42.135 41.883 0.252 RESID 99 (L): H 8.326 8.326 8.422 -0.096 N HA C CA CB H RESID 3 (S): 1.928 0.134 -0.842 0.937 -0.775 0.859 RESID 4 (P): ----- 0.248 -0.058 0.718 -0.086 ----- RESID 5 (D): -1.163 0.003 0.851 -0.168 0.268 -0.572 RESID 6 (E): 2.271 0.010 0.098 -0.664 0.883 0.021 RESID 7 (N): 1.198 -0.013 -0.794 -0.550 -1.050 0.283 RESID 8 (I): -1.145 -0.082 ----- 0.907 -0.167 0.456 RESID 9 (A): -0.388 0.392 1.763 -0.653 -0.254 -0.462 RESID 10 (K): -0.321 0.082 0.947 0.085 -0.406 0.126 RESID 11 (F): 4.291 0.310 0.117 0.034 0.761 0.402 RESID 12 (E): 0.750 -0.027 0.524 0.247 0.211 1.092 RESID 13 (K): 1.339 -0.062 0.120 0.725 0.128 -0.273 RESID 14 (A): 0.175 0.079 1.811 -0.027 -0.601 0.196 RESID 15 (Y): ----- -0.375 -1.531 1.163 -0.806 0.984 RESID 16 (K): 1.273 0.113 0.180 0.139 0.311 0.188 RESID 17 (K): -0.779 -0.219 ----- -1.220 -0.668 0.062 RESID 18 (A): -1.232 0.312 0.166 -1.233 0.929 -0.193 RESID 19 (E): 2.251 0.298 1.253 0.175 0.584 1.022 RESID 20 (E): 1.776 -0.045 -0.932 0.397 -0.051 0.361 RESID 21 (L): 0.595 0.083 -0.584 -0.662 -0.455 -0.445 RESID 22 (N): 2.612 -0.180 0.132 -0.126 -0.600 0.292 RESID 23 (Q): 0.344 -0.099 0.362 -0.672 -1.577 0.551 RESID 24 (G): -1.340 ----- -0.038 1.057 ----- -0.375 RESID 25 (E): -1.237 0.030 -2.288 0.550 -0.506 0.857 RESID 26 (L): ----- 0.108 1.232 -0.872 -0.392 -0.245 RESID 27 (M): 3.050 -0.435 ----- 0.429 2.285 0.695 RESID 28 (G): -1.223 ----- -0.753 1.216 ----- 0.212 RESID 29 (R): -1.990 0.041 -0.406 0.548 0.238 -0.004 RESID 30 (A): -1.400 0.106 -0.290 0.720 -0.054 0.014 RESID 31 (L): -2.125 0.145 -0.561 0.417 0.756 0.318 RESID 32 (Y): -1.515 -0.280 -1.468 0.021 0.098 0.363 RESID 33 (N): -0.339 -0.133 0.655 -0.828 -2.096 0.279 RESID 34 (I): 0.784 -0.357 0.207 1.007 0.528 0.035 RESID 35 (G): -0.295 ----- -0.758 1.754 ----- 0.018 RESID 36 (L): -1.458 -0.019 1.014 0.563 0.098 0.315 RESID 37 (E): 0.642 -0.040 0.537 -0.352 0.810 -0.155 RESID 38 (K): -0.375 -0.092 0.568 -0.870 -0.958 0.671 RESID 39 (N): 0.957 -0.317 1.088 0.372 0.042 0.233 RESID 40 (K): 2.146 -0.098 0.908 0.579 -0.191 0.343 RESID 41 (M): -0.295 0.116 -0.587 -0.059 1.079 0.130 RESID 42 (G): 0.762 ----- -0.135 -0.198 ----- 0.392 RESID 43 (K): 2.523 0.103 0.390 -0.324 -1.383 -0.020 RESID 44 (V): 0.571 -0.140 -0.451 1.104 0.230 -0.068 RESID 45 (K): -1.236 -0.001 0.871 0.239 -0.235 -0.119 RESID 46 (E): -1.039 -0.055 -0.276 0.191 0.091 0.163 RESID 47 (A): -0.592 -0.140 -0.955 0.960 0.124 0.792 RESID 48 (I): -1.888 -0.030 -1.084 0.465 0.659 0.103 RESID 49 (E): -1.775 0.022 0.861 -0.055 -0.108 -0.563 RESID 50 (Y): -1.964 -0.392 0.247 2.946 -0.827 -0.107 RESID 51 (F): 1.532 0.243 0.641 -0.695 -0.179 0.745 RESID 52 (L): -0.676 0.158 1.237 -0.123 0.594 0.423 RESID 53 (R): 0.512 -0.040 0.627 -0.070 1.472 -0.259 RESID 54 (A): -0.483 -0.211 -1.448 -0.217 -0.677 0.733 RESID 55 (K): -1.413 -0.468 -1.624 1.059 0.182 0.515 RESID 56 (K): -3.241 -0.079 0.851 0.300 0.072 -0.144 RESID 57 (V): 1.863 0.024 0.327 0.173 0.047 -0.387 RESID 58 (F): -1.081 0.343 1.687 -1.545 -0.180 0.877 RESID 59 (D): 0.798 0.129 1.877 0.327 -0.647 0.906 RESID 60 (A): 2.435 0.000 0.674 0.404 -0.601 0.106 RESID 61 (E): -1.202 0.022 -1.095 -1.702 -0.476 0.031 RESID 62 (H): 1.799 -0.115 -0.221 -0.412 -1.125 0.254 RESID 63 (D): -1.676 0.045 -0.239 -0.834 -0.829 0.324 RESID 64 (T): -2.702 -0.169 1.388 0.536 -0.698 -0.255 RESID 65 (D): 2.852 -0.098 0.335 0.331 0.584 0.146 RESID 66 (G): 2.452 ----- 0.836 0.476 ----- 0.580 RESID 67 (A): -1.973 -0.161 0.083 1.148 0.070 0.420 RESID 68 (R): 1.270 -0.026 1.151 0.165 0.087 -0.173 RESID 69 (R): 0.720 -0.160 1.140 0.712 -0.630 0.352 RESID 70 (A): -0.149 -0.327 -0.912 0.742 -1.103 0.254 RESID 71 (A): -1.563 -0.094 0.937 0.214 -0.109 0.580 RESID 72 (K): 2.075 0.133 0.825 -0.286 -0.497 0.221 RESID 73 (S): 2.089 -0.163 -0.096 2.233 -1.402 0.322 RESID 74 (L): 1.398 -0.088 -1.735 0.669 0.255 0.553 RESID 75 (S): -1.463 0.043 0.645 -0.368 -0.185 0.004 RESID 76 (E): -0.053 -0.076 0.154 0.184 0.441 0.082 RESID 77 (A): 1.563 0.117 0.200 0.283 -0.044 0.446 RESID 78 (Y): -1.853 0.268 0.505 -0.785 -0.463 0.412 RESID 79 (Q): -1.317 0.000 -0.650 -0.804 -0.166 -0.145 RESID 80 (K): 3.334 0.090 0.731 -1.063 0.475 0.297 RESID 81 (V): 0.272 0.019 -0.071 0.638 0.891 0.590 RESID 82 (E): 2.793 -0.156 -0.307 1.078 -0.757 0.602 RESID 83 (G): 0.062 ----- 0.491 -0.332 ----- -0.359 RESID 84 (S): 0.080 -0.049 0.796 -0.509 0.246 0.179 RESID 85 (G): 1.082 ----- 0.276 0.132 ----- 0.685 RESID 86 (D): 0.453 -0.107 0.964 -0.116 0.997 0.106 RESID 87 (K): 1.049 -0.297 2.041 0.681 -2.191 0.593 RESID 88 (G): -1.705 ----- 1.324 0.181 ----- 0.395 RESID 89 (K): -0.842 -0.403 0.067 0.798 -0.255 -0.356 RESID 90 (I): -6.824 -0.068 0.276 0.071 1.191 -0.647 RESID 91 (F): -6.256 0.042 0.376 0.217 -0.737 -0.181 RESID 92 (Q): -5.371 0.246 0.709 0.257 0.899 -0.049 RESID 93 (K): -4.330 0.049 0.279 0.611 -0.101 0.025 RESID 94 (E): -1.264 -0.224 0.625 0.959 -0.411 -0.019 RESID 95 (G): -0.729 ----- 1.112 0.166 ----- 0.357 RESID 96 (E): 0.948 -0.373 1.234 1.211 -1.283 -0.168 RESID 97 (S): 1.913 -0.239 -0.291 0.109 -0.143 -0.120 RESID 98 (I): 3.103 -0.110 0.290 -0.230 0.271 0.502 RESID 99 (L): 6.844 0.322 -0.608 -0.828 0.252 -0.096 DATA CS_STAT_INFO N RMS: 2.105 ppm Count: 94 Average Difference: -0.024 +/- 2.116 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 108 Average Difference: 0.054 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 95 Average Difference: -0.215 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 0.771 ppm Count: 98 Average Difference: -0.178 +/- 0.754 ppm DATA CS_STAT_INFO CB RMS: 0.752 ppm Count: 88 Average Difference: 0.114 +/- 0.747 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 96 Average Difference: -0.203 +/- 0.386 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 174.135 -0.244 RESID 2 (G): CA 44.831 44.831 45.142 -0.311 RESID 3 (S): N 117.545 117.545 115.784 1.761 RESID 3 (S): HA 4.799 4.799 4.688 0.111 RESID 3 (S): C 173.162 173.162 174.108 -0.946 RESID 3 (S): CA 56.530 56.530 55.542 0.988 RESID 3 (S): CB 63.002 63.002 63.723 -0.721 RESID 3 (S): H 8.428 8.428 7.782 0.646 RESID 4 (P): HA 4.644 4.644 4.369 0.275 RESID 4 (P): C 178.093 178.093 178.024 0.069 RESID 4 (P): CA 65.378 65.378 65.578 -0.200 RESID 4 (P): CB 31.965 31.965 31.769 0.196 RESID 5 (D): N 115.270 115.270 114.836 0.434 RESID 5 (D): HA 4.353 4.353 4.294 0.059 RESID 5 (D): C 178.915 178.915 177.954 0.961 RESID 5 (D): CA 56.796 56.796 56.807 -0.011 RESID 5 (D): CB 40.690 40.690 39.896 0.794 RESID 5 (D): H 8.233 8.233 8.729 -0.496 RESID 6 (E): N 121.390 121.390 121.131 0.259 RESID 6 (E): HA 4.027 4.027 3.963 0.064 RESID 6 (E): C 178.836 178.836 178.590 0.246 RESID 6 (E): CA 58.594 58.594 59.251 -0.657 RESID 6 (E): CB 29.641 29.641 29.409 0.232 RESID 6 (E): H 7.770 7.770 7.516 0.254 RESID 7 (N): N 119.966 119.966 117.589 2.377 RESID 7 (N): HA 4.155 4.155 4.157 -0.002 RESID 7 (N): C 176.723 176.723 177.496 -0.773 RESID 7 (N): CA 55.007 55.007 55.891 -0.884 RESID 7 (N): CB 36.627 36.627 38.218 -1.591 RESID 7 (N): H 8.378 8.378 7.654 0.724 RESID 8 (I): N 119.915 119.915 120.683 -0.768 RESID 8 (I): HA 3.608 3.608 3.746 -0.138 RESID 8 (I): CA 66.495 66.495 65.288 1.207 RESID 8 (I): CB 37.558 37.558 37.581 -0.023 RESID 8 (I): H 8.626 8.626 7.603 1.023 RESID 9 (A): N 121.268 121.268 121.385 -0.117 RESID 9 (A): HA 4.235 4.235 3.950 0.285 RESID 9 (A): C 180.624 180.624 179.274 1.350 RESID 9 (A): CA 54.922 54.922 55.476 -0.554 RESID 9 (A): CB 17.710 17.710 18.023 -0.314 RESID 9 (A): H 7.597 7.597 7.737 -0.140 RESID 10 (K): N 118.798 118.798 118.852 -0.054 RESID 10 (K): HA 4.011 4.011 4.076 -0.065 RESID 10 (K): C 180.034 180.034 179.005 1.029 RESID 10 (K): CA 59.264 59.264 58.950 0.314 RESID 10 (K): CB 31.744 31.744 32.133 -0.389 RESID 10 (K): H 7.569 7.569 7.202 0.367 RESID 11 (F): N 121.394 121.394 119.041 2.353 RESID 11 (F): HA 4.728 4.728 4.299 0.429 RESID 11 (F): C 178.445 178.445 178.323 0.122 RESID 11 (F): CA 59.549 59.549 59.481 0.068 RESID 11 (F): CB 39.001 39.001 37.983 1.018 RESID 11 (F): H 8.347 8.347 7.892 0.455 RESID 12 (E): N 121.864 121.864 119.475 2.389 RESID 12 (E): HA 4.127 4.127 4.130 -0.003 RESID 12 (E): C 179.600 179.600 179.246 0.354 RESID 12 (E): CA 59.803 59.803 59.579 0.224 RESID 12 (E): CB 29.488 29.488 28.993 0.495 RESID 12 (E): H 9.184 9.184 8.149 1.035 RESID 13 (K): N 120.472 120.472 119.283 1.189 RESID 13 (K): HA 4.127 4.127 4.153 -0.026 RESID 13 (K): C 179.120 179.120 179.055 0.065 RESID 13 (K): CA 59.308 59.308 58.755 0.553 RESID 13 (K): CB 32.147 32.147 32.117 0.030 RESID 13 (K): H 7.800 7.800 7.523 0.277 RESID 14 (A): N 122.753 122.753 121.390 1.363 RESID 14 (A): HA 4.205 4.205 4.213 -0.008 RESID 14 (A): C 180.640 180.640 179.760 0.880 RESID 14 (A): CA 54.756 54.756 54.772 -0.016 RESID 14 (A): CB 17.913 17.913 18.244 -0.331 RESID 14 (A): H 8.001 8.001 8.180 -0.179 RESID 15 (Y): HA 3.850 3.850 4.167 -0.317 RESID 15 (Y): C 175.898 175.898 177.431 -1.533 RESID 15 (Y): CA 62.008 62.008 61.663 0.345 RESID 15 (Y): CB 37.756 37.756 38.570 -0.814 RESID 15 (Y): H 8.906 8.906 8.003 0.903 RESID 16 (K): N 119.082 119.082 118.251 0.831 RESID 16 (K): HA 3.985 3.985 3.872 0.113 RESID 16 (K): C 179.068 179.068 178.803 0.265 RESID 16 (K): CA 58.622 58.622 59.931 -1.309 RESID 16 (K): CB 32.131 32.131 32.214 -0.083 RESID 16 (K): H 8.059 8.059 7.990 0.069 RESID 17 (K): N 119.708 119.708 119.656 0.052 RESID 17 (K): HA 4.142 4.142 4.029 0.113 RESID 17 (K): CA 57.951 57.951 58.682 -0.731 RESID 17 (K): CB 31.802 31.802 32.073 -0.271 RESID 17 (K): H 7.900 7.900 7.772 0.128 RESID 18 (A): N 120.860 120.860 121.333 -0.473 RESID 18 (A): HA 4.329 4.329 3.989 0.340 RESID 18 (A): C 179.572 179.572 179.312 0.260 RESID 18 (A): CA 54.110 54.110 55.147 -1.037 RESID 18 (A): CB 18.782 18.782 18.006 0.776 RESID 18 (A): H 7.854 7.854 7.762 0.092 RESID 19 (E): N 120.904 120.904 118.872 2.032 RESID 19 (E): HA 4.240 4.240 3.869 0.371 RESID 19 (E): C 180.268 180.268 179.575 0.693 RESID 19 (E): CA 59.147 59.147 58.938 0.209 RESID 19 (E): CB 29.889 29.889 29.519 0.370 RESID 19 (E): H 8.690 8.690 7.913 0.777 RESID 20 (E): N 120.868 120.868 119.783 1.085 RESID 20 (E): HA 4.024 4.024 4.072 -0.048 RESID 20 (E): C 177.975 177.975 178.532 -0.557 RESID 20 (E): CA 58.935 58.935 58.756 0.179 RESID 20 (E): CB 29.549 29.549 29.365 0.184 RESID 20 (E): H 7.898 7.898 7.793 0.105 RESID 21 (L): N 116.701 116.701 116.497 0.204 RESID 21 (L): HA 4.351 4.351 4.343 0.008 RESID 21 (L): C 176.199 176.199 176.600 -0.401 RESID 21 (L): CA 54.158 54.158 54.479 -0.321 RESID 21 (L): CB 41.776 41.776 42.152 -0.376 RESID 21 (L): H 7.393 7.393 7.519 -0.126 RESID 22 (N): N 118.557 118.557 116.167 2.390 RESID 22 (N): HA 4.278 4.278 4.418 -0.140 RESID 22 (N): C 174.436 174.436 174.603 -0.167 RESID 22 (N): CA 54.104 54.104 54.075 0.029 RESID 22 (N): CB 37.364 37.364 37.998 -0.634 RESID 22 (N): H 7.994 7.994 7.738 0.256 RESID 23 (Q): N 118.344 118.344 117.825 0.519 RESID 23 (Q): HA 4.557 4.557 4.492 0.065 RESID 23 (Q): C 176.685 176.685 176.406 0.279 RESID 23 (Q): CA 53.983 53.983 54.828 -0.845 RESID 23 (Q): CB 27.770 27.770 27.475 0.295 RESID 23 (Q): H 8.378 8.378 7.922 0.456 RESID 24 (G): N 113.071 113.071 112.944 0.127 RESID 24 (G): C 175.286 175.286 175.557 -0.271 RESID 24 (G): CA 47.823 47.823 46.584 1.239 RESID 24 (G): H 8.468 8.468 8.742 -0.274 RESID 25 (E): N 120.717 120.717 121.234 -0.517 RESID 25 (E): HA 4.124 4.124 4.304 -0.180 RESID 25 (E): C 176.495 176.495 178.334 -1.839 RESID 25 (E): CA 59.621 59.621 59.827 -0.206 RESID 25 (E): CB 28.636 28.636 29.516 -0.880 RESID 25 (E): H 9.067 9.067 7.971 1.096 RESID 26 (L): HA 4.222 4.222 4.142 0.080 RESID 26 (L): C 180.590 180.590 179.524 1.066 RESID 26 (L): CA 56.882 56.882 57.604 -0.722 RESID 26 (L): CB 41.231 41.231 41.947 -0.716 RESID 26 (L): H 7.165 7.165 8.020 -0.855 RESID 27 (M): N 121.053 121.053 117.727 3.326 RESID 27 (M): HA 3.932 3.932 4.153 -0.221 RESID 27 (M): CA 59.980 59.980 59.800 0.180 RESID 27 (M): CB 34.537 34.537 32.252 2.285 RESID 27 (M): H 8.203 8.203 8.180 0.023 RESID 28 (G): N 106.038 106.038 106.959 -0.921 RESID 28 (G): C 174.900 174.900 175.959 -1.059 RESID 28 (G): CA 47.672 47.672 46.661 1.011 RESID 28 (G): H 8.527 8.527 8.041 0.486 RESID 29 (R): N 120.201 120.201 121.901 -1.700 RESID 29 (R): HA 4.195 4.195 4.294 -0.099 RESID 29 (R): C 178.065 178.065 178.538 -0.473 RESID 29 (R): CA 59.974 59.974 59.083 0.891 RESID 29 (R): CB 30.416 30.416 30.291 0.125 RESID 29 (R): H 8.224 8.224 8.343 -0.119 RESID 30 (A): N 121.394 121.394 123.527 -2.133 RESID 30 (A): HA 4.197 4.197 4.018 0.179 RESID 30 (A): C 179.433 179.433 179.659 -0.226 RESID 30 (A): CA 55.838 55.838 55.152 0.686 RESID 30 (A): CB 18.269 18.269 18.266 0.003 RESID 30 (A): H 7.876 7.876 7.910 -0.034 RESID 31 (L): N 116.122 116.122 118.212 -2.090 RESID 31 (L): HA 4.003 4.003 3.920 0.083 RESID 31 (L): C 178.416 178.416 179.254 -0.838 RESID 31 (L): CA 57.921 57.921 57.698 0.223 RESID 31 (L): CB 42.463 42.463 41.959 0.504 RESID 31 (L): H 8.084 8.084 7.935 0.149 RESID 32 (Y): N 119.225 119.225 120.333 -1.108 RESID 32 (Y): HA 4.063 4.063 4.354 -0.291 RESID 32 (Y): C 176.310 176.310 177.794 -1.484 RESID 32 (Y): CA 61.992 61.992 61.618 0.374 RESID 32 (Y): CB 38.659 38.659 38.410 0.249 RESID 32 (Y): H 8.562 8.562 8.506 0.056 RESID 33 (N): N 116.880 116.880 117.606 -0.726 RESID 33 (N): HA 4.068 4.068 4.150 -0.082 RESID 33 (N): C 178.353 178.353 177.440 0.913 RESID 33 (N): CA 55.858 55.858 56.222 -0.364 RESID 33 (N): CB 35.968 35.968 38.166 -2.198 RESID 33 (N): H 8.213 8.213 8.018 0.195 RESID 34 (I): N 121.401 121.401 120.780 0.621 RESID 34 (I): HA 3.300 3.300 3.667 -0.367 RESID 34 (I): C 177.867 177.867 177.717 0.150 RESID 34 (I): CA 66.528 66.528 65.482 1.046 RESID 34 (I): CB 37.839 37.839 37.274 0.565 RESID 34 (I): H 8.087 8.087 7.791 0.296 RESID 35 (G): N 107.275 107.275 107.645 -0.370 RESID 35 (G): C 175.048 175.048 175.870 -0.822 RESID 35 (G): CA 48.547 48.547 46.854 1.693 RESID 35 (G): H 7.922 7.922 8.004 -0.082 RESID 36 (L): N 120.414 120.414 122.157 -1.743 RESID 36 (L): HA 4.048 4.048 3.951 0.097 RESID 36 (L): C 180.804 180.804 179.251 1.553 RESID 36 (L): CA 58.063 58.063 57.830 0.233 RESID 36 (L): CB 41.701 41.701 41.573 0.128 RESID 36 (L): H 8.177 8.177 7.871 0.306 RESID 37 (E): N 120.083 120.083 118.473 1.610 RESID 37 (E): HA 4.075 4.075 4.025 0.050 RESID 37 (E): C 179.517 179.517 179.487 0.030 RESID 37 (E): CA 58.603 58.603 59.347 -0.744 RESID 37 (E): CB 29.799 29.799 29.055 0.744 RESID 37 (E): H 7.750 7.750 8.137 -0.387 RESID 38 (K): N 118.263 118.263 118.760 -0.497 RESID 38 (K): HA 3.862 3.862 4.076 -0.214 RESID 38 (K): C 179.253 179.253 178.557 0.696 RESID 38 (K): CA 57.937 57.937 58.998 -1.061 RESID 38 (K): CB 30.769 30.769 32.243 -1.474 RESID 38 (K): H 8.550 8.550 7.949 0.601 RESID 39 (N): N 118.329 118.329 118.050 0.279 RESID 39 (N): HA 4.193 4.193 4.464 -0.271 RESID 39 (N): C 179.428 179.428 177.485 1.943 RESID 39 (N): CA 56.177 56.177 56.151 0.026 RESID 39 (N): CB 38.478 38.478 38.609 -0.131 RESID 39 (N): H 8.294 8.294 8.092 0.202 RESID 40 (K): N 121.176 121.176 119.180 1.996 RESID 40 (K): HA 4.047 4.047 4.090 -0.043 RESID 40 (K): C 178.229 178.229 178.361 -0.132 RESID 40 (K): CA 59.471 59.471 57.809 1.662 RESID 40 (K): CB 32.427 32.427 32.031 0.396 RESID 40 (K): H 7.912 7.912 7.765 0.147 RESID 41 (M): N 114.548 114.548 115.567 -1.019 RESID 41 (M): HA 4.512 4.512 4.383 0.129 RESID 41 (M): C 175.915 175.915 177.143 -1.228 RESID 41 (M): CA 55.529 55.529 56.556 -1.027 RESID 41 (M): CB 34.022 34.022 33.177 0.845 RESID 41 (M): H 7.389 7.389 7.626 -0.237 RESID 42 (G): N 107.409 107.409 106.143 1.266 RESID 42 (G): C 175.041 175.041 174.748 0.293 RESID 42 (G): CA 45.335 45.335 45.077 0.258 RESID 42 (G): H 7.929 7.929 7.686 0.243 RESID 43 (K): N 124.326 124.326 122.841 1.485 RESID 43 (K): HA 4.684 4.684 4.382 0.302 RESID 43 (K): C 176.514 176.514 176.323 0.191 RESID 43 (K): CA 53.791 53.791 55.170 -1.379 RESID 43 (K): CB 30.065 30.065 31.128 -1.063 RESID 43 (K): H 8.040 8.040 8.011 0.029 RESID 44 (V): N 121.020 121.020 122.753 -1.733 RESID 44 (V): HA 3.580 3.580 3.606 -0.026 RESID 44 (V): C 177.096 177.096 177.402 -0.306 RESID 44 (V): CA 66.166 66.166 66.414 -0.248 RESID 44 (V): CB 31.869 31.869 31.793 0.076 RESID 44 (V): H 7.439 7.439 7.969 -0.530 RESID 45 (K): N 119.164 119.164 119.221 -0.057 RESID 45 (K): HA 3.950 3.950 3.952 -0.002 RESID 45 (K): C 179.726 179.726 178.787 0.939 RESID 45 (K): CA 60.153 60.153 59.335 0.818 RESID 45 (K): CB 31.446 31.446 31.297 0.149 RESID 45 (K): H 8.427 8.427 8.745 -0.318 RESID 46 (E): N 118.446 118.446 119.351 -0.905 RESID 46 (E): HA 4.092 4.092 4.270 -0.178 RESID 46 (E): C 178.490 178.490 178.680 -0.190 RESID 46 (E): CA 59.327 59.327 59.187 0.140 RESID 46 (E): CB 29.764 29.764 29.315 0.449 RESID 46 (E): H 7.867 7.867 8.217 -0.350 RESID 47 (A): N 122.279 122.279 122.956 -0.677 RESID 47 (A): HA 3.513 3.513 3.755 -0.242 RESID 47 (A): C 178.065 178.065 178.909 -0.844 RESID 47 (A): CA 55.905 55.905 54.969 0.936 RESID 47 (A): CB 18.256 18.256 18.164 0.092 RESID 47 (A): H 8.315 8.315 7.748 0.567 RESID 48 (I): N 115.863 115.863 118.335 -2.472 RESID 48 (I): HA 3.401 3.401 3.439 -0.038 RESID 48 (I): C 176.808 176.808 177.953 -1.145 RESID 48 (I): CA 66.282 66.282 65.548 0.734 RESID 48 (I): CB 38.375 38.375 37.700 0.675 RESID 48 (I): H 8.077 8.077 7.762 0.315 RESID 49 (E): N 116.853 116.853 119.013 -2.160 RESID 49 (E): HA 3.920 3.920 3.776 0.144 RESID 49 (E): C 179.914 179.914 179.108 0.806 RESID 49 (E): CA 59.535 59.535 59.718 -0.183 RESID 49 (E): CB 28.995 28.995 29.230 -0.235 RESID 49 (E): H 7.175 7.175 7.525 -0.350 RESID 50 (Y): N 117.578 117.578 118.608 -1.030 RESID 50 (Y): HA 3.774 3.774 4.214 -0.440 RESID 50 (Y): C 178.462 178.462 178.283 0.179 RESID 50 (Y): CA 64.368 64.368 61.206 3.162 RESID 50 (Y): CB 37.345 37.345 38.168 -0.823 RESID 50 (Y): H 7.676 7.676 7.572 0.104 RESID 51 (F): N 119.480 119.480 118.063 1.417 RESID 51 (F): HA 4.711 4.711 4.508 0.203 RESID 51 (F): C 178.720 178.720 178.062 0.658 RESID 51 (F): CA 58.958 58.958 59.501 -0.543 RESID 51 (F): CB 37.771 37.771 37.889 -0.118 RESID 51 (F): H 9.013 9.013 7.934 1.079 RESID 52 (L): N 120.365 120.365 120.711 -0.346 RESID 52 (L): HA 4.093 4.093 3.989 0.104 RESID 52 (L): C 180.229 180.229 179.058 1.171 RESID 52 (L): CA 58.252 58.252 58.523 -0.271 RESID 52 (L): CB 42.160 42.160 41.482 0.678 RESID 52 (L): H 8.906 8.906 8.515 0.391 RESID 53 (R): N 119.294 119.294 118.734 0.560 RESID 53 (R): HA 3.929 3.929 3.963 -0.034 RESID 53 (R): C 179.087 179.087 178.474 0.613 RESID 53 (R): CA 59.580 59.580 59.632 -0.052 RESID 53 (R): CB 31.418 31.418 29.951 1.467 RESID 53 (R): H 7.846 7.846 7.929 -0.083 RESID 54 (A): N 121.351 121.351 122.175 -0.824 RESID 54 (A): HA 3.693 3.693 3.869 -0.176 RESID 54 (A): C 177.631 177.631 178.996 -1.365 RESID 54 (A): CA 55.115 55.115 55.440 -0.325 RESID 54 (A): CB 17.612 17.612 18.413 -0.801 RESID 54 (A): H 8.892 8.892 8.320 0.572 RESID 55 (K): N 117.135 117.135 118.728 -1.593 RESID 55 (K): HA 3.835 3.835 4.143 -0.308 RESID 55 (K): C 176.970 176.970 178.662 -1.692 RESID 55 (K): CA 60.725 60.725 59.842 0.883 RESID 55 (K): CB 32.602 32.602 32.343 0.259 RESID 55 (K): H 8.626 8.626 8.077 0.549 RESID 56 (K): N 116.695 116.695 119.686 -2.991 RESID 56 (K): HA 4.171 4.171 4.086 0.085 RESID 56 (K): C 180.037 180.037 179.096 0.941 RESID 56 (K): CA 59.606 59.606 59.435 0.171 RESID 56 (K): CB 32.349 32.349 32.475 -0.126 RESID 56 (K): H 7.652 7.652 7.716 -0.064 RESID 57 (V): N 120.809 120.809 119.123 1.686 RESID 57 (V): HA 3.753 3.753 3.615 0.138 RESID 57 (V): C 178.174 178.174 177.966 0.208 RESID 57 (V): CA 66.226 66.226 66.093 0.133 RESID 57 (V): CB 31.424 31.424 31.624 -0.200 RESID 57 (V): H 7.583 7.583 7.857 -0.274 RESID 58 (F): N 118.864 118.864 119.502 -0.638 RESID 58 (F): HA 4.521 4.521 4.222 0.299 RESID 58 (F): C 179.187 179.187 178.067 1.120 RESID 58 (F): CA 59.849 59.849 60.839 -0.990 RESID 58 (F): CB 37.753 37.753 38.115 -0.362 RESID 58 (F): H 8.871 8.871 8.010 0.861 RESID 59 (D): N 119.714 119.714 119.111 0.603 RESID 59 (D): HA 4.444 4.444 4.259 0.185 RESID 59 (D): C 180.066 180.066 178.143 1.923 RESID 59 (D): CA 57.201 57.201 57.132 0.069 RESID 59 (D): CB 39.713 39.713 40.861 -1.148 RESID 59 (D): H 9.157 9.157 8.243 0.914 RESID 60 (A): N 124.290 124.290 121.308 2.982 RESID 60 (A): HA 4.087 4.087 4.026 0.061 RESID 60 (A): C 179.389 179.389 178.850 0.539 RESID 60 (A): CA 54.760 54.760 54.495 0.265 RESID 60 (A): CB 18.025 18.025 18.806 -0.781 RESID 60 (A): H 7.742 7.742 7.645 0.097 RESID 61 (E): N 114.493 114.493 114.948 -0.455 RESID 61 (E): HA 4.259 4.259 4.325 -0.066 RESID 61 (E): C 175.970 175.970 175.985 -0.015 RESID 61 (E): CA 55.049 55.049 56.422 -1.373 RESID 61 (E): CB 29.724 29.724 29.982 -0.258 RESID 61 (E): H 7.908 7.908 7.563 0.345 RESID 62 (H): N 115.130 115.130 112.910 2.220 RESID 62 (H): HA 4.264 4.264 4.431 -0.167 RESID 62 (H): C 173.916 173.916 174.364 -0.448 RESID 62 (H): CA 56.531 56.531 56.853 -0.322 RESID 62 (H): CB 26.039 26.039 27.564 -1.526 RESID 62 (H): H 7.830 7.830 7.347 0.483 RESID 63 (D): N 118.507 118.507 120.427 -1.920 RESID 63 (D): HA 4.854 4.854 4.844 0.010 RESID 63 (D): C 176.143 176.143 176.393 -0.250 RESID 63 (D): CA 52.127 52.127 52.962 -0.835 RESID 63 (D): CB 40.068 40.068 40.400 -0.332 RESID 63 (D): H 8.521 8.521 8.235 0.286 RESID 64 (T): N 119.037 119.037 120.657 -1.620 RESID 64 (T): HA 3.869 3.869 3.981 -0.112 RESID 64 (T): C 176.814 176.814 175.567 1.247 RESID 64 (T): CA 65.198 65.198 65.487 -0.289 RESID 64 (T): CB 68.315 68.315 68.869 -0.554 RESID 64 (T): H 7.907 7.907 7.958 -0.051 RESID 65 (D): N 122.892 122.892 120.686 2.206 RESID 65 (D): HA 4.287 4.287 4.351 -0.064 RESID 65 (D): C 178.326 178.326 178.205 0.121 RESID 65 (D): CA 57.350 57.350 57.177 0.173 RESID 65 (D): CB 41.121 41.121 40.365 0.755 RESID 65 (D): H 8.375 8.375 8.291 0.084 RESID 66 (G): N 109.334 109.334 106.361 2.973 RESID 66 (G): C 175.861 175.861 175.205 0.656 RESID 66 (G): CA 46.136 46.136 45.900 0.236 RESID 66 (G): H 8.234 8.234 7.424 0.810 RESID 67 (A): N 122.888 122.888 124.519 -1.631 RESID 67 (A): HA 3.892 3.892 4.000 -0.108 RESID 67 (A): C 179.384 179.384 179.573 -0.189 RESID 67 (A): CA 55.960 55.960 54.572 1.388 RESID 67 (A): CB 18.611 18.611 18.578 0.033 RESID 67 (A): H 7.949 7.949 7.493 0.456 RESID 68 (R): N 118.221 118.221 117.365 0.856 RESID 68 (R): HA 3.993 3.993 4.023 -0.030 RESID 68 (R): C 179.355 179.355 178.862 0.493 RESID 68 (R): CA 59.234 59.234 59.298 -0.064 RESID 68 (R): CB 29.799 29.799 30.055 -0.256 RESID 68 (R): H 7.917 7.917 8.050 -0.133 RESID 69 (R): N 120.551 120.551 119.145 1.406 RESID 69 (R): HA 3.923 3.923 3.987 -0.064 RESID 69 (R): C 179.120 179.120 178.353 0.767 RESID 69 (R): CA 59.310 59.310 59.146 0.164 RESID 69 (R): CB 29.189 29.189 29.554 -0.365 RESID 69 (R): H 7.749 7.749 7.284 0.465 RESID 70 (A): N 121.098 121.098 121.695 -0.597 RESID 70 (A): HA 4.016 4.016 4.209 -0.193 RESID 70 (A): C 178.438 178.438 179.171 -0.733 RESID 70 (A): CA 55.536 55.536 54.644 0.892 RESID 70 (A): CB 17.216 17.216 18.172 -0.956 RESID 70 (A): H 8.245 8.245 7.629 0.616 RESID 71 (A): N 119.333 119.333 120.850 -1.517 RESID 71 (A): HA 4.047 4.047 4.110 -0.063 RESID 71 (A): C 180.219 180.219 179.333 0.886 RESID 71 (A): CA 55.083 55.083 54.836 0.247 RESID 71 (A): CB 18.198 18.198 18.218 -0.020 RESID 71 (A): H 8.565 8.565 7.968 0.597 RESID 72 (K): N 121.188 121.188 119.722 1.466 RESID 72 (K): HA 4.107 4.107 4.009 0.098 RESID 72 (K): C 179.155 179.155 178.654 0.501 RESID 72 (K): CA 59.271 59.271 59.528 -0.257 RESID 72 (K): CB 31.786 31.786 32.361 -0.575 RESID 72 (K): H 8.108 8.108 7.824 0.284 RESID 73 (S): N 116.976 116.976 115.659 1.317 RESID 73 (S): HA 3.957 3.957 4.050 -0.093 RESID 73 (S): C 176.394 176.394 176.826 -0.432 RESID 73 (S): CA 62.753 62.753 61.660 1.093 RESID 73 (S): CB 60.718 60.718 62.443 -1.725 RESID 73 (S): H 8.057 8.057 7.685 0.372 RESID 74 (L): N 123.741 123.741 122.754 0.987 RESID 74 (L): HA 3.831 3.831 3.891 -0.060 RESID 74 (L): C 176.704 176.704 178.328 -1.624 RESID 74 (L): CA 58.545 58.545 57.989 0.556 RESID 74 (L): CB 41.862 41.862 41.669 0.193 RESID 74 (L): H 8.341 8.341 8.025 0.316 RESID 75 (S): N 113.508 113.508 114.916 -1.408 RESID 75 (S): HA 4.277 4.277 4.173 0.104 RESID 75 (S): C 177.668 177.668 176.883 0.785 RESID 75 (S): CA 61.926 61.926 61.813 0.113 RESID 75 (S): CB 62.702 62.702 62.913 -0.212 RESID 75 (S): H 8.055 8.055 7.974 0.081 RESID 76 (E): N 119.999 119.999 120.671 -0.672 RESID 76 (E): HA 4.041 4.041 4.067 -0.026 RESID 76 (E): C 178.836 178.836 178.780 0.056 RESID 76 (E): CA 58.928 58.928 59.157 -0.229 RESID 76 (E): CB 29.684 29.684 29.629 0.055 RESID 76 (E): H 7.874 7.874 7.948 -0.074 RESID 77 (A): N 123.551 123.551 122.120 1.431 RESID 77 (A): HA 4.242 4.242 4.130 0.112 RESID 77 (A): C 180.005 180.005 180.026 -0.021 RESID 77 (A): CA 55.031 55.031 55.033 -0.002 RESID 77 (A): CB 18.237 18.237 18.281 -0.044 RESID 77 (A): H 8.043 8.043 7.586 0.457 RESID 78 (Y): N 116.371 116.371 118.090 -1.719 RESID 78 (Y): HA 4.418 4.418 4.206 0.212 RESID 78 (Y): C 178.901 178.901 178.525 0.376 RESID 78 (Y): CA 60.302 60.302 60.494 -0.192 RESID 78 (Y): CB 37.416 37.416 37.604 -0.188 RESID 78 (Y): H 8.699 8.699 8.263 0.436 RESID 79 (Q): N 116.649 116.649 118.854 -2.205 RESID 79 (Q): HA 4.212 4.212 4.315 -0.103 RESID 79 (Q): C 177.778 177.778 178.475 -0.697 RESID 79 (Q): CA 57.922 57.922 59.039 -1.117 RESID 79 (Q): CB 28.659 28.659 28.539 0.120 RESID 79 (Q): H 7.667 7.667 7.929 -0.262 RESID 80 (K): N 118.855 118.855 119.609 -0.754 RESID 80 (K): HA 4.293 4.293 4.123 0.170 RESID 80 (K): C 178.038 178.038 179.441 -1.403 RESID 80 (K): CA 57.474 57.474 59.221 -1.747 RESID 80 (K): CB 32.816 32.816 32.234 0.582 RESID 80 (K): H 7.766 7.766 7.451 0.315 RESID 81 (V): N 117.863 117.863 119.730 -1.867 RESID 81 (V): HA 4.076 4.076 3.720 0.356 RESID 81 (V): C 176.805 176.805 177.654 -0.849 RESID 81 (V): CA 63.409 63.409 65.651 -2.242 RESID 81 (V): CB 32.423 32.423 31.889 0.534 RESID 81 (V): H 7.821 7.821 7.917 -0.096 RESID 82 (E): N 122.552 122.552 119.026 3.526 RESID 82 (E): HA 4.277 4.277 4.200 0.077 RESID 82 (E): C 177.559 177.559 177.532 0.027 RESID 82 (E): CA 57.300 57.300 57.501 -0.201 RESID 82 (E): CB 29.927 29.927 30.221 -0.294 RESID 82 (E): H 8.329 8.329 8.019 0.310 RESID 83 (G): N 109.040 109.040 109.196 -0.156 RESID 83 (G): C 174.590 174.590 173.576 1.014 RESID 83 (G): CA 45.530 45.530 44.515 1.015 RESID 83 (G): H 8.309 8.309 7.717 0.592 RESID 84 (S): N 115.258 115.258 118.322 -3.064 RESID 84 (S): HA 4.495 4.495 4.627 -0.132 RESID 84 (S): C 175.217 175.217 175.040 0.177 RESID 84 (S): CA 58.580 58.580 57.512 1.068 RESID 84 (S): CB 63.827 63.827 62.657 1.169 RESID 84 (S): H 8.180 8.180 7.875 0.305 RESID 85 (G): N 110.681 110.681 114.185 -3.504 RESID 85 (G): C 174.063 174.063 174.247 -0.184 RESID 85 (G): CA 45.395 45.395 44.526 0.869 RESID 85 (G): H 8.472 8.472 7.745 0.727 RESID 86 (D): N 120.537 120.537 121.265 -0.728 RESID 86 (D): HA 4.597 4.597 4.591 0.006 RESID 86 (D): C 176.761 176.761 177.024 -0.263 RESID 86 (D): CA 54.451 54.451 54.112 0.339 RESID 86 (D): CB 41.069 41.069 42.578 -1.509 RESID 86 (D): H 8.272 8.272 8.141 0.131 RESID 87 (K): N 121.608 121.608 123.422 -1.814 RESID 87 (K): HA 4.246 4.246 4.311 -0.065 RESID 87 (K): C 177.342 177.342 176.151 1.191 RESID 87 (K): CA 56.545 56.545 56.413 0.133 RESID 87 (K): CB 32.302 32.302 30.882 1.420 RESID 87 (K): H 8.344 8.344 8.529 -0.185 RESID 88 (G): N 108.711 108.711 112.368 -3.657 RESID 88 (G): C 174.216 174.216 172.653 1.563 RESID 88 (G): CA 45.339 45.339 45.415 -0.076 RESID 88 (G): H 8.449 8.449 7.766 0.683 RESID 89 (K): N 120.508 120.508 121.270 -0.762 RESID 89 (K): HA 4.266 4.266 4.066 0.200 RESID 89 (K): C 176.464 176.464 176.414 0.050 RESID 89 (K): CA 56.214 56.214 56.324 -0.110 RESID 89 (K): CB 32.824 32.824 32.868 -0.044 RESID 89 (K): H 7.958 7.958 7.993 -0.035 RESID 90 (I): N 121.127 121.127 121.861 -0.734 RESID 90 (I): HA 4.091 4.091 4.074 0.017 RESID 90 (I): C 175.896 175.896 174.582 1.314 RESID 90 (I): CA 61.022 61.022 60.140 0.882 RESID 90 (I): CB 38.488 38.488 35.317 3.171 RESID 90 (I): H 8.005 8.005 7.470 0.535 RESID 91 (F): N 123.843 123.843 126.698 -2.855 RESID 91 (F): HA 4.615 4.615 4.734 -0.119 RESID 91 (F): C 175.327 175.327 175.276 0.051 RESID 91 (F): CA 57.565 57.565 56.899 0.666 RESID 91 (F): CB 39.457 39.457 40.089 -0.632 RESID 91 (F): H 8.283 8.283 7.967 0.316 RESID 92 (Q): N 122.349 122.349 124.798 -2.449 RESID 92 (Q): HA 4.296 4.296 4.438 -0.142 RESID 92 (Q): C 175.338 175.338 175.617 -0.279 RESID 92 (Q): CA 55.492 55.492 55.616 -0.124 RESID 92 (Q): CB 29.708 29.708 29.383 0.325 RESID 92 (Q): H 8.212 8.212 8.717 -0.505 RESID 93 (K): N 123.137 123.137 126.460 -3.323 RESID 93 (K): HA 4.250 4.250 4.413 -0.163 RESID 93 (K): C 176.492 176.492 176.611 -0.119 RESID 93 (K): CA 56.272 56.272 55.684 0.588 RESID 93 (K): CB 33.055 33.055 33.160 -0.105 RESID 93 (K): H 8.364 8.364 8.590 -0.226 RESID 94 (E): N 122.671 122.671 122.521 0.150 RESID 94 (E): HA 4.246 4.246 4.380 -0.134 RESID 94 (E): C 177.008 177.008 177.194 -0.186 RESID 94 (E): CA 56.848 56.848 56.053 0.795 RESID 94 (E): CB 30.054 30.054 29.143 0.911 RESID 94 (E): H 8.571 8.571 8.679 -0.108 RESID 95 (G): N 110.337 110.337 112.124 -1.787 RESID 95 (G): C 174.070 174.070 174.722 -0.652 RESID 95 (G): CA 45.191 45.191 45.545 -0.354 RESID 95 (G): H 8.490 8.490 8.421 0.069 RESID 96 (E): N 120.183 120.183 118.969 1.214 RESID 96 (E): HA 4.339 4.339 4.442 -0.103 RESID 96 (E): C 176.463 176.463 175.075 1.388 RESID 96 (E): CA 56.204 56.204 55.184 1.020 RESID 96 (E): CB 30.433 30.433 31.116 -0.683 RESID 96 (E): H 8.142 8.142 7.659 0.483 RESID 97 (S): N 116.979 116.979 116.448 0.531 RESID 97 (S): HA 4.472 4.472 4.127 0.345 RESID 97 (S): C 174.162 174.162 173.770 0.392 RESID 97 (S): CA 58.070 58.070 58.788 -0.718 RESID 97 (S): CB 63.710 63.710 62.140 1.570 RESID 97 (S): H 8.381 8.381 8.555 -0.174 RESID 98 (I): N 122.626 122.626 123.196 -0.570 RESID 98 (I): HA 4.201 4.201 4.162 0.039 RESID 98 (I): C 175.921 175.921 176.535 -0.614 RESID 98 (I): CA 60.947 60.947 61.516 -0.569 RESID 98 (I): CB 38.616 38.616 38.128 0.488 RESID 98 (I): H 8.216 8.216 8.308 -0.092 RESID 99 (L): N 126.765 126.765 126.185 0.580 RESID 99 (L): HA 4.399 4.399 4.031 0.368 RESID 99 (L): C 176.093 176.093 177.423 -1.330 RESID 99 (L): CA 54.853 54.853 55.391 -0.537 RESID 99 (L): CB 42.135 42.135 41.906 0.229 RESID 99 (L): H 8.326 8.326 8.260 0.066 N HA C CA CB H RESID 3 (S): 1.761 0.111 -0.946 0.988 -0.721 0.646 RESID 4 (P): ----- 0.275 0.069 -0.200 0.196 ----- RESID 5 (D): 0.434 0.059 0.961 -0.011 0.794 -0.496 RESID 6 (E): 0.259 0.064 0.246 -0.657 0.232 0.254 RESID 7 (N): 2.377 -0.002 -0.773 -0.884 -1.591 0.724 RESID 8 (I): -0.768 -0.138 ----- 1.207 -0.023 1.023 RESID 9 (A): -0.117 0.285 1.350 -0.554 -0.314 -0.140 RESID 10 (K): -0.054 -0.065 1.029 0.314 -0.389 0.367 RESID 11 (F): 2.353 0.429 0.122 0.068 1.018 0.455 RESID 12 (E): 2.389 -0.003 0.354 0.224 0.495 1.035 RESID 13 (K): 1.189 -0.026 0.065 0.553 0.030 0.277 RESID 14 (A): 1.363 -0.008 0.880 -0.016 -0.331 -0.179 RESID 15 (Y): ----- -0.317 -1.533 0.345 -0.814 0.903 RESID 16 (K): 0.831 0.113 0.265 -1.309 -0.083 0.069 RESID 17 (K): 0.052 0.113 ----- -0.731 -0.271 0.128 RESID 18 (A): -0.473 0.340 0.260 -1.037 0.776 0.092 RESID 19 (E): 2.032 0.371 0.693 0.209 0.370 0.777 RESID 20 (E): 1.085 -0.048 -0.557 0.179 0.184 0.105 RESID 21 (L): 0.204 0.008 -0.401 -0.321 -0.376 -0.126 RESID 22 (N): 2.390 -0.140 -0.167 0.029 -0.634 0.256 RESID 23 (Q): 0.519 0.065 0.279 -0.845 0.295 0.456 RESID 24 (G): 0.127 ----- -0.271 1.239 ----- -0.274 RESID 25 (E): -0.517 -0.180 -1.839 -0.206 -0.880 1.096 RESID 26 (L): ----- 0.080 1.066 -0.722 -0.716 -0.855 RESID 27 (M): 3.326 -0.221 ----- 0.180 2.285 0.023 RESID 28 (G): -0.921 ----- -1.059 1.011 ----- 0.486 RESID 29 (R): -1.700 -0.099 -0.473 0.891 0.125 -0.119 RESID 30 (A): -2.133 0.179 -0.226 0.686 0.003 -0.034 RESID 31 (L): -2.090 0.083 -0.838 0.223 0.504 0.149 RESID 32 (Y): -1.108 -0.291 -1.484 0.374 0.249 0.056 RESID 33 (N): -0.726 -0.082 0.913 -0.364 -2.198 0.195 RESID 34 (I): 0.621 -0.367 0.150 1.046 0.565 0.296 RESID 35 (G): -0.370 ----- -0.822 1.693 ----- -0.082 RESID 36 (L): -1.743 0.097 1.553 0.233 0.128 0.306 RESID 37 (E): 1.610 0.050 0.030 -0.744 0.744 -0.387 RESID 38 (K): -0.497 -0.214 0.696 -1.061 -1.474 0.601 RESID 39 (N): 0.279 -0.271 1.943 0.026 -0.131 0.202 RESID 40 (K): 1.996 -0.043 -0.132 1.662 0.396 0.147 RESID 41 (M): -1.019 0.129 -1.228 -1.027 0.845 -0.237 RESID 42 (G): 1.266 ----- 0.293 0.258 ----- 0.243 RESID 43 (K): 1.485 0.302 0.191 -1.379 -1.063 0.029 RESID 44 (V): -1.733 -0.026 -0.306 -0.248 0.076 -0.530 RESID 45 (K): -0.057 -0.002 0.939 0.818 0.149 -0.318 RESID 46 (E): -0.905 -0.178 -0.190 0.140 0.449 -0.350 RESID 47 (A): -0.677 -0.242 -0.844 0.936 0.092 0.567 RESID 48 (I): -2.472 -0.038 -1.145 0.734 0.675 0.315 RESID 49 (E): -2.160 0.144 0.806 -0.183 -0.235 -0.350 RESID 50 (Y): -1.030 -0.440 0.179 3.162 -0.823 0.104 RESID 51 (F): 1.417 0.203 0.658 -0.543 -0.118 1.079 RESID 52 (L): -0.346 0.104 1.171 -0.271 0.678 0.391 RESID 53 (R): 0.560 -0.034 0.613 -0.052 1.467 -0.083 RESID 54 (A): -0.824 -0.176 -1.365 -0.325 -0.801 0.572 RESID 55 (K): -1.593 -0.308 -1.692 0.883 0.259 0.549 RESID 56 (K): -2.991 0.085 0.941 0.171 -0.126 -0.064 RESID 57 (V): 1.686 0.138 0.208 0.133 -0.200 -0.274 RESID 58 (F): -0.638 0.299 1.120 -0.990 -0.362 0.861 RESID 59 (D): 0.603 0.185 1.923 0.069 -1.148 0.914 RESID 60 (A): 2.982 0.061 0.539 0.265 -0.781 0.097 RESID 61 (E): -0.455 -0.066 -0.015 -1.373 -0.258 0.345 RESID 62 (H): 2.220 -0.167 -0.448 -0.322 -1.526 0.483 RESID 63 (D): -1.920 0.010 -0.250 -0.835 -0.332 0.286 RESID 64 (T): -1.620 -0.112 1.247 -0.289 -0.554 -0.051 RESID 65 (D): 2.206 -0.064 0.121 0.173 0.755 0.084 RESID 66 (G): 2.973 ----- 0.656 0.236 ----- 0.810 RESID 67 (A): -1.631 -0.108 -0.189 1.388 0.033 0.456 RESID 68 (R): 0.856 -0.030 0.493 -0.064 -0.256 -0.133 RESID 69 (R): 1.406 -0.064 0.767 0.164 -0.365 0.465 RESID 70 (A): -0.597 -0.193 -0.733 0.892 -0.956 0.616 RESID 71 (A): -1.517 -0.063 0.886 0.247 -0.020 0.597 RESID 72 (K): 1.466 0.098 0.501 -0.257 -0.575 0.284 RESID 73 (S): 1.317 -0.093 -0.432 1.093 -1.725 0.372 RESID 74 (L): 0.987 -0.060 -1.624 0.556 0.193 0.316 RESID 75 (S): -1.408 0.104 0.785 0.113 -0.212 0.081 RESID 76 (E): -0.672 -0.026 0.056 -0.229 0.055 -0.074 RESID 77 (A): 1.431 0.112 -0.021 -0.002 -0.044 0.457 RESID 78 (Y): -1.719 0.212 0.376 -0.192 -0.188 0.436 RESID 79 (Q): -2.205 -0.103 -0.697 -1.117 0.120 -0.262 RESID 80 (K): -0.754 0.170 -1.403 -1.747 0.582 0.315 RESID 81 (V): -1.867 0.356 -0.849 -2.242 0.534 -0.096 RESID 82 (E): 3.526 0.077 0.027 -0.201 -0.294 0.310 RESID 83 (G): -0.156 ----- 1.014 1.015 ----- 0.592 RESID 84 (S): -3.064 -0.132 0.177 1.068 1.169 0.305 RESID 85 (G): -3.504 ----- -0.184 0.869 ----- 0.727 RESID 86 (D): -0.728 0.006 -0.263 0.339 -1.509 0.131 RESID 87 (K): -1.814 -0.065 1.191 0.133 1.420 -0.185 RESID 88 (G): -3.657 ----- 1.563 -0.076 ----- 0.683 RESID 89 (K): -0.762 0.200 0.050 -0.110 -0.044 -0.035 RESID 90 (I): -0.734 0.017 1.314 0.882 3.171 0.535 RESID 91 (F): -2.855 -0.119 0.051 0.666 -0.632 0.316 RESID 92 (Q): -2.449 -0.142 -0.279 -0.124 0.325 -0.505 RESID 93 (K): -3.323 -0.163 -0.119 0.588 -0.105 -0.226 RESID 94 (E): 0.150 -0.134 -0.186 0.795 0.911 -0.108 RESID 95 (G): -1.787 ----- -0.652 -0.354 ----- 0.069 RESID 96 (E): 1.214 -0.103 1.388 1.020 -0.683 0.483 RESID 97 (S): 0.531 0.345 0.392 -0.718 1.570 -0.174 RESID 98 (I): -0.570 0.039 -0.614 -0.569 0.488 -0.092 RESID 99 (L): 0.580 0.368 -1.330 -0.537 0.229 0.066 DATA CS_STAT_INFO N RMS: 1.658 ppm Count: 94 Average Difference: 0.142 +/- 1.660 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 108 Average Difference: 0.009 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 95 Average Difference: -0.071 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.808 ppm Count: 98 Average Difference: -0.070 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 0.827 ppm Count: 88 Average Difference: 0.014 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 96 Average Difference: -0.215 +/- 0.395 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 173.602 0.289 RESID 2 (G): CA 44.831 44.831 44.555 0.276 RESID 3 (S): N 117.545 117.545 116.631 0.914 RESID 3 (S): HA 4.799 4.799 4.727 0.072 RESID 3 (S): C 173.162 173.162 174.694 -1.532 RESID 3 (S): CA 56.530 56.530 56.339 0.191 RESID 3 (S): CB 63.002 63.002 62.960 0.042 RESID 3 (S): H 8.428 8.428 8.493 -0.065 RESID 4 (P): HA 4.644 4.644 4.472 0.172 RESID 4 (P): C 178.093 178.093 178.621 -0.528 RESID 4 (P): CA 65.378 65.378 65.337 0.041 RESID 4 (P): CB 31.965 31.965 32.100 -0.135 RESID 5 (D): N 115.270 115.270 116.258 -0.988 RESID 5 (D): HA 4.353 4.353 4.394 -0.041 RESID 5 (D): C 178.915 178.915 177.758 1.157 RESID 5 (D): CA 56.796 56.796 56.882 -0.086 RESID 5 (D): CB 40.690 40.690 40.767 -0.077 RESID 5 (D): H 8.233 8.233 8.609 -0.376 RESID 6 (E): N 121.390 121.390 119.515 1.875 RESID 6 (E): HA 4.027 4.027 4.019 0.008 RESID 6 (E): C 178.836 178.836 178.170 0.666 RESID 6 (E): CA 58.594 58.594 58.870 -0.276 RESID 6 (E): CB 29.641 29.641 29.660 -0.019 RESID 6 (E): H 7.770 7.770 7.729 0.041 RESID 7 (N): N 119.966 119.966 118.151 1.815 RESID 7 (N): HA 4.155 4.155 4.297 -0.142 RESID 7 (N): C 176.723 176.723 177.647 -0.924 RESID 7 (N): CA 55.007 55.007 55.726 -0.719 RESID 7 (N): CB 36.627 36.627 38.169 -1.542 RESID 7 (N): H 8.378 8.378 7.870 0.508 RESID 8 (I): N 119.915 119.915 120.639 -0.724 RESID 8 (I): HA 3.608 3.608 3.815 -0.207 RESID 8 (I): CA 66.495 66.495 65.635 0.860 RESID 8 (I): CB 37.558 37.558 37.575 -0.018 RESID 8 (I): H 8.626 8.626 8.142 0.484 RESID 9 (A): N 121.268 121.268 121.064 0.204 RESID 9 (A): HA 4.235 4.235 4.196 0.039 RESID 9 (A): C 180.624 180.624 179.522 1.102 RESID 9 (A): CA 54.922 54.922 54.925 -0.003 RESID 9 (A): CB 17.710 17.710 18.198 -0.488 RESID 9 (A): H 7.597 7.597 7.682 -0.085 RESID 10 (K): N 118.798 118.798 118.848 -0.050 RESID 10 (K): HA 4.011 4.011 4.051 -0.040 RESID 10 (K): C 180.034 180.034 178.868 1.166 RESID 10 (K): CA 59.264 59.264 58.773 0.491 RESID 10 (K): CB 31.744 31.744 32.146 -0.402 RESID 10 (K): H 7.569 7.569 7.249 0.320 RESID 11 (F): N 121.394 121.394 118.425 2.969 RESID 11 (F): HA 4.728 4.728 4.298 0.430 RESID 11 (F): C 178.445 178.445 178.494 -0.049 RESID 11 (F): CA 59.549 59.549 60.585 -1.036 RESID 11 (F): CB 39.001 39.001 38.396 0.605 RESID 11 (F): H 8.347 8.347 7.810 0.537 RESID 12 (E): N 121.864 121.864 119.399 2.465 RESID 12 (E): HA 4.127 4.127 4.129 -0.002 RESID 12 (E): C 179.600 179.600 178.848 0.752 RESID 12 (E): CA 59.803 59.803 59.374 0.429 RESID 12 (E): CB 29.488 29.488 29.262 0.226 RESID 12 (E): H 9.184 9.184 8.635 0.549 RESID 13 (K): N 120.472 120.472 120.287 0.185 RESID 13 (K): HA 4.127 4.127 4.147 -0.020 RESID 13 (K): C 179.120 179.120 178.750 0.370 RESID 13 (K): CA 59.308 59.308 58.867 0.441 RESID 13 (K): CB 32.147 32.147 32.267 -0.120 RESID 13 (K): H 7.800 7.800 7.597 0.203 RESID 14 (A): N 122.753 122.753 120.776 1.977 RESID 14 (A): HA 4.205 4.205 4.195 0.010 RESID 14 (A): C 180.640 180.640 179.802 0.838 RESID 14 (A): CA 54.756 54.756 54.751 0.005 RESID 14 (A): CB 17.913 17.913 18.212 -0.299 RESID 14 (A): H 8.001 8.001 8.198 -0.197 RESID 15 (Y): HA 3.850 3.850 4.144 -0.294 RESID 15 (Y): C 175.898 175.898 177.527 -1.629 RESID 15 (Y): CA 62.008 62.008 61.800 0.208 RESID 15 (Y): CB 37.756 37.756 38.532 -0.776 RESID 15 (Y): H 8.906 8.906 7.849 1.057 RESID 16 (K): N 119.082 119.082 118.340 0.742 RESID 16 (K): HA 3.985 3.985 3.894 0.091 RESID 16 (K): C 179.068 179.068 178.723 0.345 RESID 16 (K): CA 58.622 58.622 59.862 -1.240 RESID 16 (K): CB 32.131 32.131 32.311 -0.180 RESID 16 (K): H 8.059 8.059 8.239 -0.180 RESID 17 (K): N 119.708 119.708 119.443 0.265 RESID 17 (K): HA 4.142 4.142 4.053 0.089 RESID 17 (K): CA 57.951 57.951 59.085 -1.134 RESID 17 (K): CB 31.802 31.802 32.499 -0.697 RESID 17 (K): H 7.900 7.900 8.017 -0.117 RESID 18 (A): N 120.860 120.860 121.778 -0.918 RESID 18 (A): HA 4.329 4.329 4.081 0.248 RESID 18 (A): C 179.572 179.572 179.300 0.272 RESID 18 (A): CA 54.110 54.110 55.069 -0.959 RESID 18 (A): CB 18.782 18.782 18.015 0.767 RESID 18 (A): H 7.854 7.854 7.736 0.118 RESID 19 (E): N 120.904 120.904 118.090 2.814 RESID 19 (E): HA 4.240 4.240 3.952 0.288 RESID 19 (E): C 180.268 180.268 178.916 1.352 RESID 19 (E): CA 59.147 59.147 58.534 0.613 RESID 19 (E): CB 29.889 29.889 29.349 0.540 RESID 19 (E): H 8.690 8.690 7.721 0.969 RESID 20 (E): N 120.868 120.868 119.417 1.451 RESID 20 (E): HA 4.024 4.024 4.066 -0.042 RESID 20 (E): C 177.975 177.975 178.590 -0.615 RESID 20 (E): CA 58.935 58.935 58.579 0.356 RESID 20 (E): CB 29.549 29.549 29.222 0.327 RESID 20 (E): H 7.898 7.898 7.902 -0.004 RESID 21 (L): N 116.701 116.701 116.898 -0.197 RESID 21 (L): HA 4.351 4.351 4.322 0.029 RESID 21 (L): C 176.199 176.199 176.235 -0.036 RESID 21 (L): CA 54.158 54.158 54.429 -0.271 RESID 21 (L): CB 41.776 41.776 42.074 -0.298 RESID 21 (L): H 7.393 7.393 7.409 -0.016 RESID 22 (N): N 118.557 118.557 114.808 3.749 RESID 22 (N): HA 4.278 4.278 4.362 -0.084 RESID 22 (N): C 174.436 174.436 174.586 -0.150 RESID 22 (N): CA 54.104 54.104 54.024 0.080 RESID 22 (N): CB 37.364 37.364 37.756 -0.392 RESID 22 (N): H 7.994 7.994 7.296 0.698 RESID 23 (Q): N 118.344 118.344 118.105 0.239 RESID 23 (Q): HA 4.557 4.557 4.487 0.070 RESID 23 (Q): C 176.685 176.685 176.537 0.148 RESID 23 (Q): CA 53.983 53.983 55.228 -1.245 RESID 23 (Q): CB 27.770 27.770 28.711 -0.941 RESID 23 (Q): H 8.378 8.378 7.811 0.567 RESID 24 (G): N 113.071 113.071 114.307 -1.236 RESID 24 (G): C 175.286 175.286 175.140 0.146 RESID 24 (G): CA 47.823 47.823 46.324 1.499 RESID 24 (G): H 8.468 8.468 8.580 -0.112 RESID 25 (E): N 120.717 120.717 121.625 -0.908 RESID 25 (E): HA 4.124 4.124 3.933 0.191 RESID 25 (E): C 176.495 176.495 178.524 -2.029 RESID 25 (E): CA 59.621 59.621 59.060 0.561 RESID 25 (E): CB 28.636 28.636 29.095 -0.459 RESID 25 (E): H 9.067 9.067 8.093 0.974 RESID 26 (L): HA 4.222 4.222 4.127 0.095 RESID 26 (L): C 180.590 180.590 179.192 1.398 RESID 26 (L): CA 56.882 56.882 57.617 -0.735 RESID 26 (L): CB 41.231 41.231 41.845 -0.614 RESID 26 (L): H 7.165 7.165 7.919 -0.754 RESID 27 (M): N 121.053 121.053 117.282 3.771 RESID 27 (M): HA 3.932 3.932 4.150 -0.218 RESID 27 (M): CA 59.980 59.980 59.558 0.422 RESID 27 (M): CB 34.537 34.537 32.184 2.353 RESID 27 (M): H 8.203 8.203 7.720 0.483 RESID 28 (G): N 106.038 106.038 107.144 -1.106 RESID 28 (G): C 174.900 174.900 175.745 -0.845 RESID 28 (G): CA 47.672 47.672 46.450 1.222 RESID 28 (G): H 8.527 8.527 8.307 0.220 RESID 29 (R): N 120.201 120.201 121.516 -1.315 RESID 29 (R): HA 4.195 4.195 4.194 0.001 RESID 29 (R): C 178.065 178.065 178.486 -0.421 RESID 29 (R): CA 59.974 59.974 59.120 0.855 RESID 29 (R): CB 30.416 30.416 30.207 0.209 RESID 29 (R): H 8.224 8.224 7.955 0.269 RESID 30 (A): N 121.394 121.394 123.492 -2.098 RESID 30 (A): HA 4.197 4.197 4.156 0.041 RESID 30 (A): C 179.433 179.433 179.550 -0.117 RESID 30 (A): CA 55.838 55.838 55.185 0.653 RESID 30 (A): CB 18.269 18.269 18.346 -0.077 RESID 30 (A): H 7.876 7.876 7.970 -0.094 RESID 31 (L): N 116.122 116.122 118.414 -2.292 RESID 31 (L): HA 4.003 4.003 3.883 0.120 RESID 31 (L): C 178.416 178.416 178.997 -0.581 RESID 31 (L): CA 57.921 57.921 57.500 0.421 RESID 31 (L): CB 42.463 42.463 41.822 0.642 RESID 31 (L): H 8.084 8.084 7.922 0.162 RESID 32 (Y): N 119.225 119.225 120.762 -1.537 RESID 32 (Y): HA 4.063 4.063 4.364 -0.301 RESID 32 (Y): C 176.310 176.310 177.584 -1.274 RESID 32 (Y): CA 61.992 61.992 62.279 -0.287 RESID 32 (Y): CB 38.659 38.659 38.759 -0.100 RESID 32 (Y): H 8.562 8.562 8.616 -0.054 RESID 33 (N): N 116.880 116.880 117.608 -0.728 RESID 33 (N): HA 4.068 4.068 4.238 -0.170 RESID 33 (N): C 178.353 178.353 177.498 0.855 RESID 33 (N): CA 55.858 55.858 55.777 0.081 RESID 33 (N): CB 35.968 35.968 37.423 -1.455 RESID 33 (N): H 8.213 8.213 8.000 0.213 RESID 34 (I): N 121.401 121.401 120.342 1.059 RESID 34 (I): HA 3.300 3.300 3.575 -0.275 RESID 34 (I): C 177.867 177.867 177.695 0.172 RESID 34 (I): CA 66.528 66.528 65.431 1.097 RESID 34 (I): CB 37.839 37.839 37.206 0.633 RESID 34 (I): H 8.087 8.087 8.056 0.031 RESID 35 (G): N 107.275 107.275 107.624 -0.349 RESID 35 (G): C 175.048 175.048 175.746 -0.698 RESID 35 (G): CA 48.547 48.547 46.691 1.856 RESID 35 (G): H 7.922 7.922 7.738 0.184 RESID 36 (L): N 120.414 120.414 121.838 -1.424 RESID 36 (L): HA 4.048 4.048 3.973 0.075 RESID 36 (L): C 180.804 180.804 179.109 1.695 RESID 36 (L): CA 58.063 58.063 57.487 0.576 RESID 36 (L): CB 41.701 41.701 41.516 0.185 RESID 36 (L): H 8.177 8.177 7.799 0.378 RESID 37 (E): N 120.083 120.083 119.247 0.836 RESID 37 (E): HA 4.075 4.075 4.036 0.039 RESID 37 (E): C 179.517 179.517 179.327 0.190 RESID 37 (E): CA 58.603 58.603 59.120 -0.517 RESID 37 (E): CB 29.799 29.799 28.879 0.920 RESID 37 (E): H 7.750 7.750 7.794 -0.044 RESID 38 (K): N 118.263 118.263 118.024 0.239 RESID 38 (K): HA 3.862 3.862 3.959 -0.097 RESID 38 (K): C 179.253 179.253 178.712 0.541 RESID 38 (K): CA 57.937 57.937 58.557 -0.620 RESID 38 (K): CB 30.769 30.769 31.747 -0.979 RESID 38 (K): H 8.550 8.550 7.821 0.729 RESID 39 (N): N 118.329 118.329 117.374 0.955 RESID 39 (N): HA 4.193 4.193 4.489 -0.296 RESID 39 (N): C 179.428 179.428 177.551 1.877 RESID 39 (N): CA 56.177 56.177 55.645 0.532 RESID 39 (N): CB 38.478 38.478 38.528 -0.050 RESID 39 (N): H 8.294 8.294 7.934 0.360 RESID 40 (K): N 121.176 121.176 119.157 2.019 RESID 40 (K): HA 4.047 4.047 4.084 -0.037 RESID 40 (K): C 178.229 178.229 178.617 -0.388 RESID 40 (K): CA 59.471 59.471 58.533 0.938 RESID 40 (K): CB 32.427 32.427 32.472 -0.046 RESID 40 (K): H 7.912 7.912 7.795 0.117 RESID 41 (M): N 114.548 114.548 116.494 -1.946 RESID 41 (M): HA 4.512 4.512 4.403 0.109 RESID 41 (M): C 175.915 175.915 176.863 -0.948 RESID 41 (M): CA 55.529 55.529 56.021 -0.492 RESID 41 (M): CB 34.022 34.022 32.852 1.170 RESID 41 (M): H 7.389 7.389 7.846 -0.457 RESID 42 (G): N 107.409 107.409 107.600 -0.191 RESID 42 (G): C 175.041 175.041 174.625 0.416 RESID 42 (G): CA 45.335 45.335 45.573 -0.238 RESID 42 (G): H 7.929 7.929 7.557 0.372 RESID 43 (K): N 124.326 124.326 122.519 1.807 RESID 43 (K): HA 4.684 4.684 4.461 0.223 RESID 43 (K): C 176.514 176.514 176.306 0.208 RESID 43 (K): CA 53.791 53.791 54.745 -0.954 RESID 43 (K): CB 30.065 30.065 31.317 -1.252 RESID 43 (K): H 8.040 8.040 7.659 0.381 RESID 44 (V): N 121.020 121.020 121.740 -0.720 RESID 44 (V): HA 3.580 3.580 3.698 -0.118 RESID 44 (V): C 177.096 177.096 177.154 -0.058 RESID 44 (V): CA 66.166 66.166 65.406 0.760 RESID 44 (V): CB 31.869 31.869 31.953 -0.084 RESID 44 (V): H 7.439 7.439 7.570 -0.131 RESID 45 (K): N 119.164 119.164 119.511 -0.347 RESID 45 (K): HA 3.950 3.950 3.954 -0.004 RESID 45 (K): C 179.726 179.726 178.818 0.908 RESID 45 (K): CA 60.153 60.153 59.509 0.644 RESID 45 (K): CB 31.446 31.446 31.281 0.165 RESID 45 (K): H 8.427 8.427 8.541 -0.114 RESID 46 (E): N 118.446 118.446 119.472 -1.026 RESID 46 (E): HA 4.092 4.092 3.979 0.113 RESID 46 (E): C 178.490 178.490 178.411 0.079 RESID 46 (E): CA 59.327 59.327 59.075 0.252 RESID 46 (E): CB 29.764 29.764 29.377 0.387 RESID 46 (E): H 7.867 7.867 7.851 0.016 RESID 47 (A): N 122.279 122.279 122.800 -0.521 RESID 47 (A): HA 3.513 3.513 3.690 -0.177 RESID 47 (A): C 178.065 178.065 179.064 -0.999 RESID 47 (A): CA 55.905 55.905 54.943 0.962 RESID 47 (A): CB 18.256 18.256 18.199 0.057 RESID 47 (A): H 8.315 8.315 7.229 1.086 RESID 48 (I): N 115.863 115.863 117.960 -2.097 RESID 48 (I): HA 3.401 3.401 3.493 -0.092 RESID 48 (I): C 176.808 176.808 177.896 -1.088 RESID 48 (I): CA 66.282 66.282 65.497 0.785 RESID 48 (I): CB 38.375 38.375 37.500 0.875 RESID 48 (I): H 8.077 8.077 7.877 0.200 RESID 49 (E): N 116.853 116.853 119.270 -2.417 RESID 49 (E): HA 3.920 3.920 3.844 0.076 RESID 49 (E): C 179.914 179.914 179.262 0.652 RESID 49 (E): CA 59.535 59.535 59.492 0.043 RESID 49 (E): CB 28.995 28.995 28.787 0.208 RESID 49 (E): H 7.175 7.175 7.487 -0.312 RESID 50 (Y): N 117.578 117.578 118.719 -1.141 RESID 50 (Y): HA 3.774 3.774 4.170 -0.396 RESID 50 (Y): C 178.462 178.462 178.506 -0.044 RESID 50 (Y): CA 64.368 64.368 61.315 3.053 RESID 50 (Y): CB 37.345 37.345 38.056 -0.711 RESID 50 (Y): H 7.676 7.676 7.575 0.101 RESID 51 (F): N 119.480 119.480 118.040 1.440 RESID 51 (F): HA 4.711 4.711 4.434 0.277 RESID 51 (F): C 178.720 178.720 178.110 0.610 RESID 51 (F): CA 58.958 58.958 60.143 -1.185 RESID 51 (F): CB 37.771 37.771 37.998 -0.228 RESID 51 (F): H 9.013 9.013 8.068 0.945 RESID 52 (L): N 120.365 120.365 120.718 -0.353 RESID 52 (L): HA 4.093 4.093 3.971 0.122 RESID 52 (L): C 180.229 180.229 179.062 1.167 RESID 52 (L): CA 58.252 58.252 58.644 -0.392 RESID 52 (L): CB 42.160 42.160 41.515 0.645 RESID 52 (L): H 8.906 8.906 8.234 0.672 RESID 53 (R): N 119.294 119.294 118.633 0.661 RESID 53 (R): HA 3.929 3.929 3.998 -0.069 RESID 53 (R): C 179.087 179.087 178.583 0.504 RESID 53 (R): CA 59.580 59.580 59.561 0.019 RESID 53 (R): CB 31.418 31.418 29.860 1.558 RESID 53 (R): H 7.846 7.846 7.979 -0.133 RESID 54 (A): N 121.351 121.351 121.890 -0.539 RESID 54 (A): HA 3.693 3.693 4.002 -0.309 RESID 54 (A): C 177.631 177.631 179.224 -1.593 RESID 54 (A): CA 55.115 55.115 55.420 -0.305 RESID 54 (A): CB 17.612 17.612 18.372 -0.760 RESID 54 (A): H 8.892 8.892 8.364 0.528 RESID 55 (K): N 117.135 117.135 118.662 -1.527 RESID 55 (K): HA 3.835 3.835 4.336 -0.501 RESID 55 (K): C 176.970 176.970 178.622 -1.652 RESID 55 (K): CA 60.725 60.725 59.831 0.894 RESID 55 (K): CB 32.602 32.602 32.424 0.178 RESID 55 (K): H 8.626 8.626 8.081 0.545 RESID 56 (K): N 116.695 116.695 120.062 -3.367 RESID 56 (K): HA 4.171 4.171 4.343 -0.172 RESID 56 (K): C 180.037 180.037 179.179 0.858 RESID 56 (K): CA 59.606 59.606 59.302 0.304 RESID 56 (K): CB 32.349 32.349 32.325 0.024 RESID 56 (K): H 7.652 7.652 7.659 -0.007 RESID 57 (V): N 120.809 120.809 118.650 2.159 RESID 57 (V): HA 3.753 3.753 3.656 0.097 RESID 57 (V): C 178.174 178.174 177.835 0.339 RESID 57 (V): CA 66.226 66.226 65.821 0.405 RESID 57 (V): CB 31.424 31.424 31.547 -0.123 RESID 57 (V): H 7.583 7.583 7.827 -0.244 RESID 58 (F): N 118.864 118.864 119.601 -0.737 RESID 58 (F): HA 4.521 4.521 4.152 0.369 RESID 58 (F): C 179.187 179.187 177.489 1.698 RESID 58 (F): CA 59.849 59.849 61.715 -1.866 RESID 58 (F): CB 37.753 37.753 38.078 -0.325 RESID 58 (F): H 8.871 8.871 7.878 0.993 RESID 59 (D): N 119.714 119.714 119.584 0.130 RESID 59 (D): HA 4.444 4.444 4.417 0.027 RESID 59 (D): C 180.066 180.066 178.487 1.579 RESID 59 (D): CA 57.201 57.201 57.603 -0.402 RESID 59 (D): CB 39.713 39.713 40.449 -0.736 RESID 59 (D): H 9.157 9.157 8.301 0.856 RESID 60 (A): N 124.290 124.290 121.767 2.523 RESID 60 (A): HA 4.087 4.087 4.004 0.083 RESID 60 (A): C 179.389 179.389 178.875 0.514 RESID 60 (A): CA 54.760 54.760 54.158 0.602 RESID 60 (A): CB 18.025 18.025 18.713 -0.688 RESID 60 (A): H 7.742 7.742 7.412 0.330 RESID 61 (E): N 114.493 114.493 115.565 -1.072 RESID 61 (E): HA 4.259 4.259 4.109 0.150 RESID 61 (E): C 175.970 175.970 176.722 -0.752 RESID 61 (E): CA 55.049 55.049 56.326 -1.277 RESID 61 (E): CB 29.724 29.724 29.964 -0.240 RESID 61 (E): H 7.908 7.908 7.594 0.314 RESID 62 (H): N 115.130 115.130 113.669 1.461 RESID 62 (H): HA 4.264 4.264 4.265 -0.001 RESID 62 (H): C 173.916 173.916 173.830 0.086 RESID 62 (H): CA 56.531 56.531 56.971 -0.440 RESID 62 (H): CB 26.039 26.039 27.083 -1.044 RESID 62 (H): H 7.830 7.830 7.574 0.256 RESID 63 (D): N 118.507 118.507 120.004 -1.497 RESID 63 (D): HA 4.854 4.854 4.838 0.016 RESID 63 (D): C 176.143 176.143 176.696 -0.553 RESID 63 (D): CA 52.127 52.127 53.070 -0.943 RESID 63 (D): CB 40.068 40.068 41.340 -1.272 RESID 63 (D): H 8.521 8.521 8.100 0.421 RESID 64 (T): N 119.037 119.037 121.311 -2.274 RESID 64 (T): HA 3.869 3.869 3.982 -0.113 RESID 64 (T): C 176.814 176.814 175.554 1.260 RESID 64 (T): CA 65.198 65.198 66.075 -0.877 RESID 64 (T): CB 68.315 68.315 68.993 -0.678 RESID 64 (T): H 7.907 7.907 8.079 -0.172 RESID 65 (D): N 122.892 122.892 121.012 1.880 RESID 65 (D): HA 4.287 4.287 4.354 -0.067 RESID 65 (D): C 178.326 178.326 178.126 0.200 RESID 65 (D): CA 57.350 57.350 56.981 0.369 RESID 65 (D): CB 41.121 41.121 40.312 0.809 RESID 65 (D): H 8.375 8.375 8.233 0.142 RESID 66 (G): N 109.334 109.334 106.510 2.824 RESID 66 (G): C 175.861 175.861 175.143 0.718 RESID 66 (G): CA 46.136 46.136 46.027 0.109 RESID 66 (G): H 8.234 8.234 8.098 0.136 RESID 67 (A): N 122.888 122.888 124.552 -1.664 RESID 67 (A): HA 3.892 3.892 4.000 -0.108 RESID 67 (A): C 179.384 179.384 179.430 -0.046 RESID 67 (A): CA 55.960 55.960 54.571 1.389 RESID 67 (A): CB 18.611 18.611 18.548 0.063 RESID 67 (A): H 7.949 7.949 7.342 0.607 RESID 68 (R): N 118.221 118.221 118.156 0.065 RESID 68 (R): HA 3.993 3.993 3.970 0.023 RESID 68 (R): C 179.355 179.355 178.762 0.593 RESID 68 (R): CA 59.234 59.234 59.403 -0.169 RESID 68 (R): CB 29.799 29.799 30.105 -0.305 RESID 68 (R): H 7.917 7.917 8.115 -0.198 RESID 69 (R): N 120.551 120.551 119.614 0.937 RESID 69 (R): HA 3.923 3.923 4.029 -0.106 RESID 69 (R): C 179.120 179.120 178.005 1.115 RESID 69 (R): CA 59.310 59.310 59.033 0.277 RESID 69 (R): CB 29.189 29.189 29.974 -0.785 RESID 69 (R): H 7.749 7.749 7.760 -0.011 RESID 70 (A): N 121.098 121.098 121.252 -0.154 RESID 70 (A): HA 4.016 4.016 4.409 -0.393 RESID 70 (A): C 178.438 178.438 179.489 -1.051 RESID 70 (A): CA 55.536 55.536 54.892 0.644 RESID 70 (A): CB 17.216 17.216 18.386 -1.170 RESID 70 (A): H 8.245 8.245 7.949 0.296 RESID 71 (A): N 119.333 119.333 120.258 -0.925 RESID 71 (A): HA 4.047 4.047 4.200 -0.153 RESID 71 (A): C 180.219 180.219 179.398 0.821 RESID 71 (A): CA 55.083 55.083 54.636 0.447 RESID 71 (A): CB 18.198 18.198 18.438 -0.240 RESID 71 (A): H 8.565 8.565 8.080 0.485 RESID 72 (K): N 121.188 121.188 119.954 1.234 RESID 72 (K): HA 4.107 4.107 4.153 -0.046 RESID 72 (K): C 179.155 179.155 178.537 0.618 RESID 72 (K): CA 59.271 59.271 58.183 1.088 RESID 72 (K): CB 31.786 31.786 32.189 -0.403 RESID 72 (K): H 8.108 8.108 7.901 0.207 RESID 73 (S): N 116.976 116.976 115.120 1.856 RESID 73 (S): HA 3.957 3.957 4.116 -0.159 RESID 73 (S): C 176.394 176.394 176.223 0.171 RESID 73 (S): CA 62.753 62.753 60.197 2.556 RESID 73 (S): CB 60.718 60.718 61.880 -1.163 RESID 73 (S): H 8.057 8.057 7.904 0.153 RESID 74 (L): N 123.741 123.741 122.246 1.495 RESID 74 (L): HA 3.831 3.831 3.900 -0.069 RESID 74 (L): C 176.704 176.704 178.437 -1.733 RESID 74 (L): CA 58.545 58.545 58.061 0.484 RESID 74 (L): CB 41.862 41.862 41.707 0.155 RESID 74 (L): H 8.341 8.341 7.714 0.627 RESID 75 (S): N 113.508 113.508 114.411 -0.903 RESID 75 (S): HA 4.277 4.277 4.204 0.073 RESID 75 (S): C 177.668 177.668 176.571 1.097 RESID 75 (S): CA 61.926 61.926 61.564 0.362 RESID 75 (S): CB 62.702 62.702 62.239 0.463 RESID 75 (S): H 8.055 8.055 7.767 0.288 RESID 76 (E): N 119.999 119.999 120.950 -0.951 RESID 76 (E): HA 4.041 4.041 4.053 -0.012 RESID 76 (E): C 178.836 178.836 178.554 0.282 RESID 76 (E): CA 58.928 58.928 58.943 -0.015 RESID 76 (E): CB 29.684 29.684 29.583 0.101 RESID 76 (E): H 7.874 7.874 7.712 0.162 RESID 77 (A): N 123.551 123.551 122.063 1.488 RESID 77 (A): HA 4.242 4.242 4.171 0.071 RESID 77 (A): C 180.005 180.005 179.707 0.298 RESID 77 (A): CA 55.031 55.031 54.677 0.354 RESID 77 (A): CB 18.237 18.237 18.541 -0.304 RESID 77 (A): H 8.043 8.043 7.465 0.578 RESID 78 (Y): N 116.371 116.371 118.118 -1.747 RESID 78 (Y): HA 4.418 4.418 4.187 0.231 RESID 78 (Y): C 178.901 178.901 178.473 0.428 RESID 78 (Y): CA 60.302 60.302 61.330 -1.028 RESID 78 (Y): CB 37.416 37.416 37.792 -0.376 RESID 78 (Y): H 8.699 8.699 8.279 0.420 RESID 79 (Q): N 116.649 116.649 117.907 -1.258 RESID 79 (Q): HA 4.212 4.212 3.915 0.297 RESID 79 (Q): C 177.778 177.778 177.584 0.194 RESID 79 (Q): CA 57.922 57.922 59.142 -1.220 RESID 79 (Q): CB 28.659 28.659 28.308 0.351 RESID 79 (Q): H 7.667 7.667 7.916 -0.249 RESID 80 (K): N 118.855 118.855 118.730 0.125 RESID 80 (K): HA 4.293 4.293 4.110 0.183 RESID 80 (K): C 178.038 178.038 179.036 -0.998 RESID 80 (K): CA 57.474 57.474 58.687 -1.213 RESID 80 (K): CB 32.816 32.816 32.653 0.163 RESID 80 (K): H 7.766 7.766 7.411 0.355 RESID 81 (V): N 117.863 117.863 119.359 -1.496 RESID 81 (V): HA 4.076 4.076 3.630 0.446 RESID 81 (V): C 176.805 176.805 177.499 -0.694 RESID 81 (V): CA 63.409 63.409 65.655 -2.246 RESID 81 (V): CB 32.423 32.423 32.024 0.399 RESID 81 (V): H 7.821 7.821 7.673 0.148 RESID 82 (E): N 122.552 122.552 117.272 5.280 RESID 82 (E): HA 4.277 4.277 4.243 0.034 RESID 82 (E): C 177.559 177.559 177.783 -0.224 RESID 82 (E): CA 57.300 57.300 57.159 0.141 RESID 82 (E): CB 29.927 29.927 30.305 -0.378 RESID 82 (E): H 8.329 8.329 8.143 0.186 RESID 83 (G): N 109.040 109.040 108.401 0.639 RESID 83 (G): C 174.590 174.590 175.199 -0.609 RESID 83 (G): CA 45.530 45.530 45.816 -0.286 RESID 83 (G): H 8.309 8.309 8.092 0.217 RESID 84 (S): N 115.258 115.258 114.965 0.293 RESID 84 (S): HA 4.495 4.495 4.393 0.102 RESID 84 (S): C 175.217 175.217 174.547 0.670 RESID 84 (S): CA 58.580 58.580 59.827 -1.247 RESID 84 (S): CB 63.827 63.827 63.596 0.231 RESID 84 (S): H 8.180 8.180 8.326 -0.146 RESID 85 (G): N 110.681 110.681 110.036 0.645 RESID 85 (G): C 174.063 174.063 172.497 1.566 RESID 85 (G): CA 45.395 45.395 45.511 -0.116 RESID 85 (G): H 8.472 8.472 7.978 0.494 RESID 86 (D): N 120.537 120.537 124.525 -3.988 RESID 86 (D): HA 4.597 4.597 4.718 -0.121 RESID 86 (D): C 176.761 176.761 175.873 0.888 RESID 86 (D): CA 54.451 54.451 53.587 0.863 RESID 86 (D): CB 41.069 41.069 43.204 -2.135 RESID 86 (D): H 8.272 8.272 8.030 0.242 RESID 87 (K): N 121.608 121.608 119.829 1.779 RESID 87 (K): HA 4.246 4.246 4.393 -0.147 RESID 87 (K): C 177.342 177.342 176.825 0.517 RESID 87 (K): CA 56.545 56.545 55.965 0.580 RESID 87 (K): CB 32.302 32.302 32.740 -0.438 RESID 87 (K): H 8.344 8.344 8.752 -0.408 RESID 88 (G): N 108.711 108.711 108.593 0.118 RESID 88 (G): C 174.216 174.216 173.383 0.833 RESID 88 (G): CA 45.339 45.339 45.715 -0.376 RESID 88 (G): H 8.449 8.449 8.499 -0.050 RESID 89 (K): N 120.508 120.508 117.799 2.709 RESID 89 (K): HA 4.266 4.266 4.482 -0.216 RESID 89 (K): C 176.464 176.464 175.637 0.827 RESID 89 (K): CA 56.214 56.214 55.905 0.309 RESID 89 (K): CB 32.824 32.824 33.517 -0.693 RESID 89 (K): H 7.958 7.958 7.870 0.088 RESID 90 (I): N 121.127 121.127 123.715 -2.588 RESID 90 (I): HA 4.091 4.091 4.252 -0.161 RESID 90 (I): C 175.896 175.896 175.023 0.873 RESID 90 (I): CA 61.022 61.022 60.401 0.621 RESID 90 (I): CB 38.488 38.488 35.222 3.266 RESID 90 (I): H 8.005 8.005 8.027 -0.022 RESID 91 (F): N 123.843 123.843 128.411 -4.568 RESID 91 (F): HA 4.615 4.615 4.832 -0.217 RESID 91 (F): C 175.327 175.327 174.450 0.877 RESID 91 (F): CA 57.565 57.565 57.058 0.507 RESID 91 (F): CB 39.457 39.457 42.100 -2.643 RESID 91 (F): H 8.283 8.283 7.909 0.374 RESID 92 (Q): N 122.349 122.349 126.240 -3.891 RESID 92 (Q): HA 4.296 4.296 4.203 0.093 RESID 92 (Q): C 175.338 175.338 174.450 0.888 RESID 92 (Q): CA 55.492 55.492 54.280 1.212 RESID 92 (Q): CB 29.708 29.708 29.933 -0.225 RESID 92 (Q): H 8.212 8.212 8.234 -0.022 RESID 93 (K): N 123.137 123.137 125.796 -2.659 RESID 93 (K): HA 4.250 4.250 4.001 0.249 RESID 93 (K): C 176.492 176.492 176.256 0.236 RESID 93 (K): CA 56.272 56.272 55.785 0.487 RESID 93 (K): CB 33.055 33.055 32.892 0.164 RESID 93 (K): H 8.364 8.364 8.401 -0.037 RESID 94 (E): N 122.671 122.671 125.337 -2.666 RESID 94 (E): HA 4.246 4.246 4.310 -0.064 RESID 94 (E): C 177.008 177.008 176.164 0.844 RESID 94 (E): CA 56.848 56.848 56.176 0.672 RESID 94 (E): CB 30.054 30.054 28.930 1.124 RESID 94 (E): H 8.571 8.571 8.745 -0.174 RESID 95 (G): N 110.337 110.337 111.900 -1.563 RESID 95 (G): C 174.070 174.070 173.087 0.983 RESID 95 (G): CA 45.191 45.191 44.935 0.256 RESID 95 (G): H 8.490 8.490 7.845 0.645 RESID 96 (E): N 120.183 120.183 122.705 -2.522 RESID 96 (E): HA 4.339 4.339 4.239 0.100 RESID 96 (E): C 176.463 176.463 176.574 -0.111 RESID 96 (E): CA 56.204 56.204 56.448 -0.244 RESID 96 (E): CB 30.433 30.433 30.181 0.252 RESID 96 (E): H 8.142 8.142 8.498 -0.356 RESID 97 (S): N 116.979 116.979 121.032 -4.053 RESID 97 (S): HA 4.472 4.472 4.396 0.076 RESID 97 (S): C 174.162 174.162 174.474 -0.312 RESID 97 (S): CA 58.070 58.070 58.822 -0.752 RESID 97 (S): CB 63.710 63.710 62.200 1.510 RESID 97 (S): H 8.381 8.381 8.517 -0.136 RESID 98 (I): N 122.626 122.626 122.643 -0.017 RESID 98 (I): HA 4.201 4.201 4.257 -0.056 RESID 98 (I): C 175.921 175.921 175.549 0.372 RESID 98 (I): CA 60.947 60.947 60.973 -0.026 RESID 98 (I): CB 38.616 38.616 38.545 0.071 RESID 98 (I): H 8.216 8.216 7.784 0.432 RESID 99 (L): N 126.765 126.765 123.699 3.066 RESID 99 (L): HA 4.399 4.399 4.933 -0.534 RESID 99 (L): C 176.093 176.093 177.109 -1.016 RESID 99 (L): CA 54.853 54.853 54.441 0.412 RESID 99 (L): CB 42.135 42.135 42.843 -0.708 RESID 99 (L): H 8.326 8.326 8.875 -0.549 N HA C CA CB H RESID 3 (S): 0.914 0.072 -1.532 0.191 0.042 -0.065 RESID 4 (P): ----- 0.172 -0.528 0.041 -0.135 ----- RESID 5 (D): -0.988 -0.041 1.157 -0.086 -0.077 -0.376 RESID 6 (E): 1.875 0.008 0.666 -0.276 -0.019 0.041 RESID 7 (N): 1.815 -0.142 -0.924 -0.719 -1.542 0.508 RESID 8 (I): -0.724 -0.207 ----- 0.860 -0.018 0.484 RESID 9 (A): 0.204 0.039 1.102 -0.003 -0.488 -0.085 RESID 10 (K): -0.050 -0.040 1.166 0.491 -0.402 0.320 RESID 11 (F): 2.969 0.430 -0.049 -1.036 0.605 0.537 RESID 12 (E): 2.465 -0.002 0.752 0.429 0.226 0.549 RESID 13 (K): 0.185 -0.020 0.370 0.441 -0.120 0.203 RESID 14 (A): 1.977 0.010 0.838 0.005 -0.299 -0.197 RESID 15 (Y): ----- -0.294 -1.629 0.208 -0.776 1.057 RESID 16 (K): 0.742 0.091 0.345 -1.240 -0.180 -0.180 RESID 17 (K): 0.265 0.089 ----- -1.134 -0.697 -0.117 RESID 18 (A): -0.918 0.248 0.272 -0.959 0.767 0.118 RESID 19 (E): 2.814 0.288 1.352 0.613 0.540 0.969 RESID 20 (E): 1.451 -0.042 -0.615 0.356 0.327 -0.004 RESID 21 (L): -0.197 0.029 -0.036 -0.271 -0.298 -0.016 RESID 22 (N): 3.749 -0.084 -0.150 0.080 -0.392 0.698 RESID 23 (Q): 0.239 0.070 0.148 -1.245 -0.941 0.567 RESID 24 (G): -1.236 ----- 0.146 1.499 ----- -0.112 RESID 25 (E): -0.908 0.191 -2.029 0.561 -0.459 0.974 RESID 26 (L): ----- 0.095 1.398 -0.735 -0.614 -0.754 RESID 27 (M): 3.771 -0.218 ----- 0.422 2.353 0.483 RESID 28 (G): -1.106 ----- -0.845 1.222 ----- 0.220 RESID 29 (R): -1.315 0.001 -0.421 0.855 0.209 0.269 RESID 30 (A): -2.098 0.041 -0.117 0.653 -0.077 -0.094 RESID 31 (L): -2.292 0.120 -0.581 0.421 0.642 0.162 RESID 32 (Y): -1.537 -0.301 -1.274 -0.287 -0.100 -0.054 RESID 33 (N): -0.728 -0.170 0.855 0.081 -1.455 0.213 RESID 34 (I): 1.059 -0.275 0.172 1.097 0.633 0.031 RESID 35 (G): -0.349 ----- -0.698 1.856 ----- 0.184 RESID 36 (L): -1.424 0.075 1.695 0.576 0.185 0.378 RESID 37 (E): 0.836 0.039 0.190 -0.517 0.920 -0.044 RESID 38 (K): 0.239 -0.097 0.541 -0.620 -0.979 0.729 RESID 39 (N): 0.955 -0.296 1.877 0.532 -0.050 0.360 RESID 40 (K): 2.019 -0.037 -0.388 0.938 -0.046 0.117 RESID 41 (M): -1.946 0.109 -0.948 -0.492 1.170 -0.457 RESID 42 (G): -0.191 ----- 0.416 -0.238 ----- 0.372 RESID 43 (K): 1.807 0.223 0.208 -0.954 -1.252 0.381 RESID 44 (V): -0.720 -0.118 -0.058 0.760 -0.084 -0.131 RESID 45 (K): -0.347 -0.004 0.908 0.644 0.165 -0.114 RESID 46 (E): -1.026 0.113 0.079 0.252 0.387 0.016 RESID 47 (A): -0.521 -0.177 -0.999 0.962 0.057 1.086 RESID 48 (I): -2.097 -0.092 -1.088 0.785 0.875 0.200 RESID 49 (E): -2.417 0.076 0.652 0.043 0.208 -0.312 RESID 50 (Y): -1.141 -0.396 -0.044 3.053 -0.711 0.101 RESID 51 (F): 1.440 0.277 0.610 -1.185 -0.228 0.945 RESID 52 (L): -0.353 0.122 1.167 -0.392 0.645 0.672 RESID 53 (R): 0.661 -0.069 0.504 0.019 1.558 -0.133 RESID 54 (A): -0.539 -0.309 -1.593 -0.305 -0.760 0.528 RESID 55 (K): -1.527 -0.501 -1.652 0.894 0.178 0.545 RESID 56 (K): -3.367 -0.172 0.858 0.304 0.024 -0.007 RESID 57 (V): 2.159 0.097 0.339 0.405 -0.123 -0.244 RESID 58 (F): -0.737 0.369 1.698 -1.866 -0.325 0.993 RESID 59 (D): 0.130 0.027 1.579 -0.402 -0.736 0.856 RESID 60 (A): 2.523 0.083 0.514 0.602 -0.688 0.330 RESID 61 (E): -1.072 0.150 -0.752 -1.277 -0.240 0.314 RESID 62 (H): 1.461 -0.001 0.086 -0.440 -1.044 0.256 RESID 63 (D): -1.497 0.016 -0.553 -0.943 -1.272 0.421 RESID 64 (T): -2.274 -0.113 1.260 -0.877 -0.678 -0.172 RESID 65 (D): 1.880 -0.067 0.200 0.369 0.809 0.142 RESID 66 (G): 2.824 ----- 0.718 0.109 ----- 0.136 RESID 67 (A): -1.664 -0.108 -0.046 1.389 0.063 0.607 RESID 68 (R): 0.065 0.023 0.593 -0.169 -0.305 -0.198 RESID 69 (R): 0.937 -0.106 1.115 0.277 -0.785 -0.011 RESID 70 (A): -0.154 -0.393 -1.051 0.644 -1.170 0.296 RESID 71 (A): -0.925 -0.153 0.821 0.447 -0.240 0.485 RESID 72 (K): 1.234 -0.046 0.618 1.088 -0.403 0.207 RESID 73 (S): 1.856 -0.159 0.171 2.556 -1.163 0.153 RESID 74 (L): 1.495 -0.069 -1.733 0.484 0.155 0.627 RESID 75 (S): -0.903 0.073 1.097 0.362 0.463 0.288 RESID 76 (E): -0.951 -0.012 0.282 -0.015 0.101 0.162 RESID 77 (A): 1.488 0.071 0.298 0.354 -0.304 0.578 RESID 78 (Y): -1.747 0.231 0.428 -1.028 -0.376 0.420 RESID 79 (Q): -1.258 0.297 0.194 -1.220 0.351 -0.249 RESID 80 (K): 0.125 0.183 -0.998 -1.213 0.163 0.355 RESID 81 (V): -1.496 0.446 -0.694 -2.246 0.399 0.148 RESID 82 (E): 5.280 0.034 -0.224 0.141 -0.378 0.186 RESID 83 (G): 0.639 ----- -0.609 -0.286 ----- 0.217 RESID 84 (S): 0.293 0.102 0.670 -1.247 0.231 -0.146 RESID 85 (G): 0.645 ----- 1.566 -0.116 ----- 0.494 RESID 86 (D): -3.988 -0.121 0.888 0.863 -2.135 0.242 RESID 87 (K): 1.779 -0.147 0.517 0.580 -0.438 -0.408 RESID 88 (G): 0.118 ----- 0.833 -0.376 ----- -0.050 RESID 89 (K): 2.709 -0.216 0.827 0.309 -0.693 0.088 RESID 90 (I): -2.588 -0.161 0.873 0.621 3.266 -0.022 RESID 91 (F): -4.568 -0.217 0.877 0.507 -2.643 0.374 RESID 92 (Q): -3.891 0.093 0.888 1.212 -0.225 -0.022 RESID 93 (K): -2.659 0.249 0.236 0.487 0.164 -0.037 RESID 94 (E): -2.666 -0.064 0.844 0.672 1.124 -0.174 RESID 95 (G): -1.563 ----- 0.983 0.256 ----- 0.645 RESID 96 (E): -2.522 0.100 -0.111 -0.244 0.252 -0.356 RESID 97 (S): -4.053 0.076 -0.312 -0.752 1.510 -0.136 RESID 98 (I): -0.017 -0.056 0.372 -0.026 0.071 0.432 RESID 99 (L): 3.066 -0.534 -1.016 0.412 -0.708 -0.549 DATA CS_STAT_INFO N RMS: 1.888 ppm Count: 94 Average Difference: 0.086 +/- 1.896 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 108 Average Difference: 0.022 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 95 Average Difference: -0.177 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 0.858 ppm Count: 98 Average Difference: -0.103 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 0.841 ppm Count: 88 Average Difference: 0.096 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 96 Average Difference: -0.203 +/- 0.372 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 174.406 -0.515 RESID 2 (G): CA 44.831 44.831 44.761 0.070 RESID 3 (S): N 117.545 117.545 117.041 0.504 RESID 3 (S): HA 4.799 4.799 4.535 0.264 RESID 3 (S): C 173.162 173.162 174.179 -1.017 RESID 3 (S): CA 56.530 56.530 57.348 -0.818 RESID 3 (S): CB 63.002 63.002 63.557 -0.555 RESID 3 (S): H 8.428 8.428 8.242 0.186 RESID 4 (P): HA 4.644 4.644 4.064 0.580 RESID 4 (P): C 178.093 178.093 178.123 -0.030 RESID 4 (P): CA 65.378 65.378 66.207 -0.828 RESID 4 (P): CB 31.965 31.965 31.666 0.299 RESID 5 (D): N 115.270 115.270 114.778 0.492 RESID 5 (D): HA 4.353 4.353 4.378 -0.025 RESID 5 (D): C 178.915 178.915 178.631 0.284 RESID 5 (D): CA 56.796 56.796 57.503 -0.707 RESID 5 (D): CB 40.690 40.690 40.118 0.572 RESID 5 (D): H 8.233 8.233 8.816 -0.583 RESID 6 (E): N 121.390 121.390 120.348 1.042 RESID 6 (E): HA 4.027 4.027 3.984 0.043 RESID 6 (E): C 178.836 178.836 178.397 0.439 RESID 6 (E): CA 58.594 58.594 59.184 -0.590 RESID 6 (E): CB 29.641 29.641 29.548 0.093 RESID 6 (E): H 7.770 7.770 7.839 -0.069 RESID 7 (N): N 119.966 119.966 117.277 2.689 RESID 7 (N): HA 4.155 4.155 4.373 -0.218 RESID 7 (N): C 176.723 176.723 177.546 -0.823 RESID 7 (N): CA 55.007 55.007 55.449 -0.442 RESID 7 (N): CB 36.627 36.627 38.211 -1.584 RESID 7 (N): H 8.378 8.378 7.969 0.409 RESID 8 (I): N 119.915 119.915 121.330 -1.415 RESID 8 (I): HA 3.608 3.608 3.811 -0.203 RESID 8 (I): CA 66.495 66.495 65.529 0.966 RESID 8 (I): CB 37.558 37.558 37.664 -0.106 RESID 8 (I): H 8.626 8.626 7.682 0.944 RESID 9 (A): N 121.268 121.268 121.501 -0.233 RESID 9 (A): HA 4.235 4.235 4.241 -0.006 RESID 9 (A): C 180.624 180.624 179.449 1.175 RESID 9 (A): CA 54.922 54.922 54.822 0.100 RESID 9 (A): CB 17.710 17.710 18.203 -0.493 RESID 9 (A): H 7.597 7.597 7.658 -0.061 RESID 10 (K): N 118.798 118.798 119.453 -0.655 RESID 10 (K): HA 4.011 4.011 3.961 0.050 RESID 10 (K): C 180.034 180.034 178.833 1.201 RESID 10 (K): CA 59.264 59.264 58.818 0.446 RESID 10 (K): CB 31.744 31.744 31.917 -0.173 RESID 10 (K): H 7.569 7.569 7.316 0.253 RESID 11 (F): N 121.394 121.394 117.190 4.204 RESID 11 (F): HA 4.728 4.728 4.358 0.370 RESID 11 (F): C 178.445 178.445 178.483 -0.038 RESID 11 (F): CA 59.549 59.549 60.284 -0.735 RESID 11 (F): CB 39.001 39.001 38.400 0.601 RESID 11 (F): H 8.347 8.347 7.319 1.028 RESID 12 (E): N 121.864 121.864 119.785 2.079 RESID 12 (E): HA 4.127 4.127 4.127 0.000 RESID 12 (E): C 179.600 179.600 178.918 0.682 RESID 12 (E): CA 59.803 59.803 59.505 0.298 RESID 12 (E): CB 29.488 29.488 29.182 0.306 RESID 12 (E): H 9.184 9.184 8.410 0.774 RESID 13 (K): N 120.472 120.472 119.783 0.689 RESID 13 (K): HA 4.127 4.127 4.103 0.024 RESID 13 (K): C 179.120 179.120 178.877 0.243 RESID 13 (K): CA 59.308 59.308 59.366 -0.058 RESID 13 (K): CB 32.147 32.147 32.239 -0.092 RESID 13 (K): H 7.800 7.800 7.603 0.197 RESID 14 (A): N 122.753 122.753 121.622 1.131 RESID 14 (A): HA 4.205 4.205 4.201 0.004 RESID 14 (A): C 180.640 180.640 179.768 0.872 RESID 14 (A): CA 54.756 54.756 54.831 -0.075 RESID 14 (A): CB 17.913 17.913 18.292 -0.379 RESID 14 (A): H 8.001 8.001 7.629 0.372 RESID 15 (Y): HA 3.850 3.850 4.273 -0.423 RESID 15 (Y): C 175.898 175.898 177.581 -1.683 RESID 15 (Y): CA 62.008 62.008 61.016 0.992 RESID 15 (Y): CB 37.756 37.756 38.721 -0.965 RESID 15 (Y): H 8.906 8.906 7.894 1.012 RESID 16 (K): N 119.082 119.082 118.667 0.415 RESID 16 (K): HA 3.985 3.985 3.895 0.090 RESID 16 (K): C 179.068 179.068 178.798 0.270 RESID 16 (K): CA 58.622 58.622 59.293 -0.671 RESID 16 (K): CB 32.131 32.131 32.349 -0.218 RESID 16 (K): H 8.059 8.059 8.323 -0.264 RESID 17 (K): N 119.708 119.708 120.053 -0.345 RESID 17 (K): HA 4.142 4.142 4.117 0.025 RESID 17 (K): CA 57.951 57.951 57.976 -0.025 RESID 17 (K): CB 31.802 31.802 31.985 -0.183 RESID 17 (K): H 7.900 7.900 7.931 -0.031 RESID 18 (A): N 120.860 120.860 121.955 -1.095 RESID 18 (A): HA 4.329 4.329 4.043 0.286 RESID 18 (A): C 179.572 179.572 179.611 -0.039 RESID 18 (A): CA 54.110 54.110 55.258 -1.148 RESID 18 (A): CB 18.782 18.782 18.057 0.725 RESID 18 (A): H 7.854 7.854 7.754 0.100 RESID 19 (E): N 120.904 120.904 118.783 2.121 RESID 19 (E): HA 4.240 4.240 3.904 0.336 RESID 19 (E): C 180.268 180.268 178.517 1.751 RESID 19 (E): CA 59.147 59.147 58.632 0.515 RESID 19 (E): CB 29.889 29.889 29.370 0.519 RESID 19 (E): H 8.690 8.690 7.819 0.871 RESID 20 (E): N 120.868 120.868 118.615 2.253 RESID 20 (E): HA 4.024 4.024 4.116 -0.092 RESID 20 (E): C 177.975 177.975 178.395 -0.420 RESID 20 (E): CA 58.935 58.935 58.800 0.135 RESID 20 (E): CB 29.549 29.549 29.556 -0.007 RESID 20 (E): H 7.898 7.898 7.697 0.201 RESID 21 (L): N 116.701 116.701 116.952 -0.251 RESID 21 (L): HA 4.351 4.351 4.317 0.034 RESID 21 (L): C 176.199 176.199 176.024 0.175 RESID 21 (L): CA 54.158 54.158 54.860 -0.702 RESID 21 (L): CB 41.776 41.776 42.698 -0.922 RESID 21 (L): H 7.393 7.393 7.582 -0.189 RESID 22 (N): N 118.557 118.557 115.111 3.446 RESID 22 (N): HA 4.278 4.278 4.405 -0.127 RESID 22 (N): C 174.436 174.436 174.412 0.024 RESID 22 (N): CA 54.104 54.104 54.152 -0.048 RESID 22 (N): CB 37.364 37.364 36.483 0.881 RESID 22 (N): H 7.994 7.994 7.541 0.453 RESID 23 (Q): N 118.344 118.344 118.481 -0.137 RESID 23 (Q): HA 4.557 4.557 4.678 -0.121 RESID 23 (Q): C 176.685 176.685 176.080 0.605 RESID 23 (Q): CA 53.983 53.983 54.093 -0.110 RESID 23 (Q): CB 27.770 27.770 27.906 -0.136 RESID 23 (Q): H 8.378 8.378 8.120 0.258 RESID 24 (G): N 113.071 113.071 112.759 0.312 RESID 24 (G): C 175.286 175.286 175.321 -0.035 RESID 24 (G): CA 47.823 47.823 47.469 0.354 RESID 24 (G): H 8.468 8.468 8.760 -0.292 RESID 25 (E): N 120.717 120.717 122.117 -1.400 RESID 25 (E): HA 4.124 4.124 4.126 -0.002 RESID 25 (E): C 176.495 176.495 178.934 -2.439 RESID 25 (E): CA 59.621 59.621 58.918 0.703 RESID 25 (E): CB 28.636 28.636 28.929 -0.293 RESID 25 (E): H 9.067 9.067 8.056 1.011 RESID 26 (L): HA 4.222 4.222 4.143 0.079 RESID 26 (L): C 180.590 180.590 179.432 1.158 RESID 26 (L): CA 56.882 56.882 57.148 -0.266 RESID 26 (L): CB 41.231 41.231 41.873 -0.642 RESID 26 (L): H 7.165 7.165 7.530 -0.365 RESID 27 (M): N 121.053 121.053 118.677 2.376 RESID 27 (M): HA 3.932 3.932 4.210 -0.278 RESID 27 (M): CA 59.980 59.980 59.915 0.065 RESID 27 (M): CB 34.537 34.537 32.295 2.242 RESID 27 (M): H 8.203 8.203 7.924 0.279 RESID 28 (G): N 106.038 106.038 106.769 -0.731 RESID 28 (G): C 174.900 174.900 175.673 -0.773 RESID 28 (G): CA 47.672 47.672 46.520 1.152 RESID 28 (G): H 8.527 8.527 8.476 0.051 RESID 29 (R): N 120.201 120.201 121.582 -1.381 RESID 29 (R): HA 4.195 4.195 4.372 -0.177 RESID 29 (R): C 178.065 178.065 178.749 -0.684 RESID 29 (R): CA 59.974 59.974 59.404 0.570 RESID 29 (R): CB 30.416 30.416 30.286 0.130 RESID 29 (R): H 8.224 8.224 8.031 0.193 RESID 30 (A): N 121.394 121.394 123.389 -1.995 RESID 30 (A): HA 4.197 4.197 4.223 -0.026 RESID 30 (A): C 179.433 179.433 179.471 -0.038 RESID 30 (A): CA 55.838 55.838 55.105 0.733 RESID 30 (A): CB 18.269 18.269 18.374 -0.105 RESID 30 (A): H 7.876 7.876 8.020 -0.144 RESID 31 (L): N 116.122 116.122 119.151 -3.029 RESID 31 (L): HA 4.003 4.003 3.794 0.209 RESID 31 (L): C 178.416 178.416 178.948 -0.532 RESID 31 (L): CA 57.921 57.921 57.734 0.187 RESID 31 (L): CB 42.463 42.463 41.699 0.764 RESID 31 (L): H 8.084 8.084 7.873 0.211 RESID 32 (Y): N 119.225 119.225 120.224 -0.999 RESID 32 (Y): HA 4.063 4.063 4.328 -0.265 RESID 32 (Y): C 176.310 176.310 177.649 -1.339 RESID 32 (Y): CA 61.992 61.992 61.466 0.526 RESID 32 (Y): CB 38.659 38.659 38.471 0.188 RESID 32 (Y): H 8.562 8.562 8.599 -0.037 RESID 33 (N): N 116.880 116.880 117.579 -0.699 RESID 33 (N): HA 4.068 4.068 3.990 0.078 RESID 33 (N): C 178.353 178.353 177.495 0.858 RESID 33 (N): CA 55.858 55.858 55.975 -0.117 RESID 33 (N): CB 35.968 35.968 37.412 -1.444 RESID 33 (N): H 8.213 8.213 7.816 0.397 RESID 34 (I): N 121.401 121.401 119.899 1.502 RESID 34 (I): HA 3.300 3.300 3.456 -0.156 RESID 34 (I): C 177.867 177.867 177.631 0.236 RESID 34 (I): CA 66.528 66.528 65.404 1.124 RESID 34 (I): CB 37.839 37.839 37.170 0.669 RESID 34 (I): H 8.087 8.087 8.068 0.019 RESID 35 (G): N 107.275 107.275 107.565 -0.290 RESID 35 (G): C 175.048 175.048 175.776 -0.728 RESID 35 (G): CA 48.547 48.547 46.721 1.826 RESID 35 (G): H 7.922 7.922 7.748 0.174 RESID 36 (L): N 120.414 120.414 121.823 -1.409 RESID 36 (L): HA 4.048 4.048 3.999 0.049 RESID 36 (L): C 180.804 180.804 178.869 1.935 RESID 36 (L): CA 58.063 58.063 57.667 0.396 RESID 36 (L): CB 41.701 41.701 41.438 0.264 RESID 36 (L): H 8.177 8.177 7.780 0.397 RESID 37 (E): N 120.083 120.083 118.961 1.122 RESID 37 (E): HA 4.075 4.075 4.047 0.028 RESID 37 (E): C 179.517 179.517 179.236 0.281 RESID 37 (E): CA 58.603 58.603 59.035 -0.431 RESID 37 (E): CB 29.799 29.799 28.855 0.945 RESID 37 (E): H 7.750 7.750 7.830 -0.080 RESID 38 (K): N 118.263 118.263 119.215 -0.952 RESID 38 (K): HA 3.862 3.862 3.964 -0.102 RESID 38 (K): C 179.253 179.253 178.595 0.658 RESID 38 (K): CA 57.937 57.937 59.167 -1.230 RESID 38 (K): CB 30.769 30.769 32.030 -1.261 RESID 38 (K): H 8.550 8.550 7.918 0.632 RESID 39 (N): N 118.329 118.329 117.126 1.203 RESID 39 (N): HA 4.193 4.193 4.482 -0.289 RESID 39 (N): C 179.428 179.428 177.622 1.806 RESID 39 (N): CA 56.177 56.177 55.840 0.337 RESID 39 (N): CB 38.478 38.478 38.692 -0.214 RESID 39 (N): H 8.294 8.294 8.058 0.236 RESID 40 (K): N 121.176 121.176 118.571 2.605 RESID 40 (K): HA 4.047 4.047 4.210 -0.163 RESID 40 (K): C 178.229 178.229 178.444 -0.215 RESID 40 (K): CA 59.471 59.471 58.620 0.851 RESID 40 (K): CB 32.427 32.427 32.114 0.313 RESID 40 (K): H 7.912 7.912 7.801 0.111 RESID 41 (M): N 114.548 114.548 117.123 -2.575 RESID 41 (M): HA 4.512 4.512 4.429 0.083 RESID 41 (M): C 175.915 175.915 176.945 -1.030 RESID 41 (M): CA 55.529 55.529 56.075 -0.546 RESID 41 (M): CB 34.022 34.022 33.059 0.962 RESID 41 (M): H 7.389 7.389 7.784 -0.395 RESID 42 (G): N 107.409 107.409 106.840 0.569 RESID 42 (G): C 175.041 175.041 174.831 0.210 RESID 42 (G): CA 45.335 45.335 45.044 0.291 RESID 42 (G): H 7.929 7.929 7.532 0.397 RESID 43 (K): N 124.326 124.326 122.401 1.925 RESID 43 (K): HA 4.684 4.684 4.455 0.229 RESID 43 (K): C 176.514 176.514 176.477 0.037 RESID 43 (K): CA 53.791 53.791 54.606 -0.815 RESID 43 (K): CB 30.065 30.065 30.904 -0.839 RESID 43 (K): H 8.040 8.040 8.109 -0.069 RESID 44 (V): N 121.020 121.020 120.959 0.061 RESID 44 (V): HA 3.580 3.580 3.602 -0.022 RESID 44 (V): C 177.096 177.096 177.426 -0.330 RESID 44 (V): CA 66.166 66.166 66.564 -0.398 RESID 44 (V): CB 31.869 31.869 31.869 0.000 RESID 44 (V): H 7.439 7.439 7.589 -0.150 RESID 45 (K): N 119.164 119.164 119.378 -0.214 RESID 45 (K): HA 3.950 3.950 4.008 -0.058 RESID 45 (K): C 179.726 179.726 178.929 0.797 RESID 45 (K): CA 60.153 60.153 59.498 0.655 RESID 45 (K): CB 31.446 31.446 31.412 0.034 RESID 45 (K): H 8.427 8.427 8.598 -0.171 RESID 46 (E): N 118.446 118.446 119.745 -1.299 RESID 46 (E): HA 4.092 4.092 3.949 0.143 RESID 46 (E): C 178.490 178.490 178.576 -0.086 RESID 46 (E): CA 59.327 59.327 59.109 0.218 RESID 46 (E): CB 29.764 29.764 29.418 0.346 RESID 46 (E): H 7.867 7.867 7.783 0.084 RESID 47 (A): N 122.279 122.279 122.987 -0.708 RESID 47 (A): HA 3.513 3.513 3.688 -0.175 RESID 47 (A): C 178.065 178.065 178.983 -0.918 RESID 47 (A): CA 55.905 55.905 55.030 0.875 RESID 47 (A): CB 18.256 18.256 18.180 0.076 RESID 47 (A): H 8.315 8.315 7.793 0.522 RESID 48 (I): N 115.863 115.863 118.080 -2.217 RESID 48 (I): HA 3.401 3.401 3.498 -0.097 RESID 48 (I): C 176.808 176.808 177.976 -1.168 RESID 48 (I): CA 66.282 66.282 65.531 0.751 RESID 48 (I): CB 38.375 38.375 37.596 0.779 RESID 48 (I): H 8.077 8.077 7.769 0.308 RESID 49 (E): N 116.853 116.853 118.636 -1.783 RESID 49 (E): HA 3.920 3.920 3.895 0.025 RESID 49 (E): C 179.914 179.914 179.257 0.657 RESID 49 (E): CA 59.535 59.535 59.150 0.385 RESID 49 (E): CB 28.995 28.995 29.009 -0.014 RESID 49 (E): H 7.175 7.175 7.567 -0.392 RESID 50 (Y): N 117.578 117.578 119.513 -1.935 RESID 50 (Y): HA 3.774 3.774 4.149 -0.375 RESID 50 (Y): C 178.462 178.462 178.432 0.030 RESID 50 (Y): CA 64.368 64.368 61.569 2.799 RESID 50 (Y): CB 37.345 37.345 37.994 -0.649 RESID 50 (Y): H 7.676 7.676 7.845 -0.169 RESID 51 (F): N 119.480 119.480 117.775 1.705 RESID 51 (F): HA 4.711 4.711 4.491 0.220 RESID 51 (F): C 178.720 178.720 178.109 0.611 RESID 51 (F): CA 58.958 58.958 59.719 -0.761 RESID 51 (F): CB 37.771 37.771 38.028 -0.257 RESID 51 (F): H 9.013 9.013 8.042 0.971 RESID 52 (L): N 120.365 120.365 120.361 0.004 RESID 52 (L): HA 4.093 4.093 4.056 0.037 RESID 52 (L): C 180.229 180.229 179.023 1.206 RESID 52 (L): CA 58.252 58.252 58.178 0.074 RESID 52 (L): CB 42.160 42.160 41.556 0.604 RESID 52 (L): H 8.906 8.906 8.442 0.464 RESID 53 (R): N 119.294 119.294 119.239 0.055 RESID 53 (R): HA 3.929 3.929 3.959 -0.030 RESID 53 (R): C 179.087 179.087 178.477 0.610 RESID 53 (R): CA 59.580 59.580 59.643 -0.063 RESID 53 (R): CB 31.418 31.418 29.976 1.442 RESID 53 (R): H 7.846 7.846 8.175 -0.329 RESID 54 (A): N 121.351 121.351 121.661 -0.310 RESID 54 (A): HA 3.693 3.693 3.760 -0.067 RESID 54 (A): C 177.631 177.631 178.820 -1.189 RESID 54 (A): CA 55.115 55.115 55.282 -0.167 RESID 54 (A): CB 17.612 17.612 18.294 -0.682 RESID 54 (A): H 8.892 8.892 8.278 0.614 RESID 55 (K): N 117.135 117.135 118.737 -1.602 RESID 55 (K): HA 3.835 3.835 4.304 -0.469 RESID 55 (K): C 176.970 176.970 178.583 -1.613 RESID 55 (K): CA 60.725 60.725 59.890 0.835 RESID 55 (K): CB 32.602 32.602 32.361 0.241 RESID 55 (K): H 8.626 8.626 7.951 0.675 RESID 56 (K): N 116.695 116.695 119.567 -2.872 RESID 56 (K): HA 4.171 4.171 4.242 -0.071 RESID 56 (K): C 180.037 180.037 179.139 0.898 RESID 56 (K): CA 59.606 59.606 59.352 0.254 RESID 56 (K): CB 32.349 32.349 32.260 0.089 RESID 56 (K): H 7.652 7.652 7.581 0.071 RESID 57 (V): N 120.809 120.809 118.791 2.018 RESID 57 (V): HA 3.753 3.753 3.698 0.055 RESID 57 (V): C 178.174 178.174 178.030 0.144 RESID 57 (V): CA 66.226 66.226 66.104 0.122 RESID 57 (V): CB 31.424 31.424 31.327 0.097 RESID 57 (V): H 7.583 7.583 7.535 0.048 RESID 58 (F): N 118.864 118.864 119.438 -0.574 RESID 58 (F): HA 4.521 4.521 4.251 0.270 RESID 58 (F): C 179.187 179.187 177.728 1.459 RESID 58 (F): CA 59.849 59.849 60.109 -0.260 RESID 58 (F): CB 37.753 37.753 37.952 -0.199 RESID 58 (F): H 8.871 8.871 8.105 0.766 RESID 59 (D): N 119.714 119.714 119.277 0.437 RESID 59 (D): HA 4.444 4.444 4.442 0.002 RESID 59 (D): C 180.066 180.066 177.658 2.408 RESID 59 (D): CA 57.201 57.201 56.830 0.371 RESID 59 (D): CB 39.713 39.713 40.511 -0.798 RESID 59 (D): H 9.157 9.157 8.147 1.010 RESID 60 (A): N 124.290 124.290 120.784 3.506 RESID 60 (A): HA 4.087 4.087 4.058 0.029 RESID 60 (A): C 179.389 179.389 178.447 0.942 RESID 60 (A): CA 54.760 54.760 53.946 0.814 RESID 60 (A): CB 18.025 18.025 18.888 -0.863 RESID 60 (A): H 7.742 7.742 7.534 0.208 RESID 61 (E): N 114.493 114.493 115.491 -0.998 RESID 61 (E): HA 4.259 4.259 4.255 0.004 RESID 61 (E): C 175.970 175.970 176.635 -0.665 RESID 61 (E): CA 55.049 55.049 55.917 -0.868 RESID 61 (E): CB 29.724 29.724 30.575 -0.851 RESID 61 (E): H 7.908 7.908 7.534 0.374 RESID 62 (H): N 115.130 115.130 114.753 0.377 RESID 62 (H): HA 4.264 4.264 4.290 -0.026 RESID 62 (H): C 173.916 173.916 174.224 -0.308 RESID 62 (H): CA 56.531 56.531 56.977 -0.446 RESID 62 (H): CB 26.039 26.039 27.241 -1.202 RESID 62 (H): H 7.830 7.830 7.732 0.098 RESID 63 (D): N 118.507 118.507 120.541 -2.034 RESID 63 (D): HA 4.854 4.854 4.805 0.049 RESID 63 (D): C 176.143 176.143 176.328 -0.185 RESID 63 (D): CA 52.127 52.127 54.517 -2.390 RESID 63 (D): CB 40.068 40.068 39.779 0.289 RESID 63 (D): H 8.521 8.521 8.416 0.105 RESID 64 (T): N 119.037 119.037 117.720 1.317 RESID 64 (T): HA 3.869 3.869 3.944 -0.075 RESID 64 (T): C 176.814 176.814 175.640 1.174 RESID 64 (T): CA 65.198 65.198 65.836 -0.638 RESID 64 (T): CB 68.315 68.315 69.024 -0.709 RESID 64 (T): H 7.907 7.907 7.871 0.036 RESID 65 (D): N 122.892 122.892 120.227 2.665 RESID 65 (D): HA 4.287 4.287 4.295 -0.008 RESID 65 (D): C 178.326 178.326 178.087 0.239 RESID 65 (D): CA 57.350 57.350 57.538 -0.188 RESID 65 (D): CB 41.121 41.121 40.047 1.074 RESID 65 (D): H 8.375 8.375 8.680 -0.305 RESID 66 (G): N 109.334 109.334 107.856 1.478 RESID 66 (G): C 175.861 175.861 174.899 0.962 RESID 66 (G): CA 46.136 46.136 45.613 0.523 RESID 66 (G): H 8.234 8.234 7.910 0.324 RESID 67 (A): N 122.888 122.888 124.402 -1.514 RESID 67 (A): HA 3.892 3.892 4.044 -0.152 RESID 67 (A): C 179.384 179.384 179.588 -0.204 RESID 67 (A): CA 55.960 55.960 54.472 1.488 RESID 67 (A): CB 18.611 18.611 18.716 -0.105 RESID 67 (A): H 7.949 7.949 7.816 0.133 RESID 68 (R): N 118.221 118.221 117.458 0.763 RESID 68 (R): HA 3.993 3.993 4.032 -0.039 RESID 68 (R): C 179.355 179.355 178.675 0.680 RESID 68 (R): CA 59.234 59.234 58.971 0.263 RESID 68 (R): CB 29.799 29.799 30.047 -0.248 RESID 68 (R): H 7.917 7.917 7.672 0.245 RESID 69 (R): N 120.551 120.551 119.716 0.835 RESID 69 (R): HA 3.923 3.923 3.973 -0.050 RESID 69 (R): C 179.120 179.120 178.192 0.928 RESID 69 (R): CA 59.310 59.310 57.938 1.372 RESID 69 (R): CB 29.189 29.189 29.160 0.029 RESID 69 (R): H 7.749 7.749 7.757 -0.008 RESID 70 (A): N 121.098 121.098 120.687 0.411 RESID 70 (A): HA 4.016 4.016 4.009 0.007 RESID 70 (A): C 178.438 178.438 179.245 -0.807 RESID 70 (A): CA 55.536 55.536 54.646 0.890 RESID 70 (A): CB 17.216 17.216 18.218 -1.002 RESID 70 (A): H 8.245 8.245 7.878 0.367 RESID 71 (A): N 119.333 119.333 120.875 -1.542 RESID 71 (A): HA 4.047 4.047 4.092 -0.045 RESID 71 (A): C 180.219 180.219 179.640 0.579 RESID 71 (A): CA 55.083 55.083 54.957 0.126 RESID 71 (A): CB 18.198 18.198 18.266 -0.068 RESID 71 (A): H 8.565 8.565 7.616 0.949 RESID 72 (K): N 121.188 121.188 119.228 1.960 RESID 72 (K): HA 4.107 4.107 4.025 0.082 RESID 72 (K): C 179.155 179.155 179.023 0.132 RESID 72 (K): CA 59.271 59.271 59.431 -0.160 RESID 72 (K): CB 31.786 31.786 32.254 -0.468 RESID 72 (K): H 8.108 8.108 7.828 0.280 RESID 73 (S): N 116.976 116.976 115.700 1.276 RESID 73 (S): HA 3.957 3.957 4.132 -0.175 RESID 73 (S): C 176.394 176.394 176.508 -0.114 RESID 73 (S): CA 62.753 62.753 61.243 1.510 RESID 73 (S): CB 60.718 60.718 62.336 -1.618 RESID 73 (S): H 8.057 8.057 7.560 0.497 RESID 74 (L): N 123.741 123.741 123.188 0.553 RESID 74 (L): HA 3.831 3.831 3.863 -0.032 RESID 74 (L): C 176.704 176.704 178.460 -1.756 RESID 74 (L): CA 58.545 58.545 58.133 0.412 RESID 74 (L): CB 41.862 41.862 41.651 0.211 RESID 74 (L): H 8.341 8.341 7.910 0.431 RESID 75 (S): N 113.508 113.508 114.985 -1.477 RESID 75 (S): HA 4.277 4.277 4.254 0.023 RESID 75 (S): C 177.668 177.668 176.950 0.718 RESID 75 (S): CA 61.926 61.926 62.162 -0.236 RESID 75 (S): CB 62.702 62.702 62.569 0.133 RESID 75 (S): H 8.055 8.055 8.168 -0.113 RESID 76 (E): N 119.999 119.999 121.157 -1.158 RESID 76 (E): HA 4.041 4.041 3.995 0.046 RESID 76 (E): C 178.836 178.836 178.826 0.010 RESID 76 (E): CA 58.928 58.928 59.155 -0.227 RESID 76 (E): CB 29.684 29.684 29.517 0.167 RESID 76 (E): H 7.874 7.874 7.919 -0.045 RESID 77 (A): N 123.551 123.551 121.759 1.792 RESID 77 (A): HA 4.242 4.242 4.151 0.091 RESID 77 (A): C 180.005 180.005 179.797 0.208 RESID 77 (A): CA 55.031 55.031 54.822 0.209 RESID 77 (A): CB 18.237 18.237 18.473 -0.236 RESID 77 (A): H 8.043 8.043 7.498 0.545 RESID 78 (Y): N 116.371 116.371 117.962 -1.591 RESID 78 (Y): HA 4.418 4.418 4.288 0.130 RESID 78 (Y): C 178.901 178.901 178.722 0.179 RESID 78 (Y): CA 60.302 60.302 59.767 0.535 RESID 78 (Y): CB 37.416 37.416 37.352 0.064 RESID 78 (Y): H 8.699 8.699 8.184 0.515 RESID 79 (Q): N 116.649 116.649 118.556 -1.907 RESID 79 (Q): HA 4.212 4.212 4.164 0.048 RESID 79 (Q): C 177.778 177.778 177.937 -0.159 RESID 79 (Q): CA 57.922 57.922 58.715 -0.793 RESID 79 (Q): CB 28.659 28.659 28.490 0.169 RESID 79 (Q): H 7.667 7.667 8.098 -0.431 RESID 80 (K): N 118.855 118.855 118.886 -0.031 RESID 80 (K): HA 4.293 4.293 4.148 0.145 RESID 80 (K): C 178.038 178.038 178.083 -0.045 RESID 80 (K): CA 57.474 57.474 58.706 -1.232 RESID 80 (K): CB 32.816 32.816 32.575 0.241 RESID 80 (K): H 7.766 7.766 7.515 0.251 RESID 81 (V): N 117.863 117.863 119.821 -1.958 RESID 81 (V): HA 4.076 4.076 3.973 0.103 RESID 81 (V): C 176.805 176.805 178.026 -1.221 RESID 81 (V): CA 63.409 63.409 64.889 -1.480 RESID 81 (V): CB 32.423 32.423 32.068 0.355 RESID 81 (V): H 7.821 7.821 7.732 0.089 RESID 82 (E): N 122.552 122.552 117.245 5.307 RESID 82 (E): HA 4.277 4.277 4.271 0.006 RESID 82 (E): C 177.559 177.559 178.149 -0.590 RESID 82 (E): CA 57.300 57.300 56.686 0.614 RESID 82 (E): CB 29.927 29.927 29.827 0.100 RESID 82 (E): H 8.329 8.329 8.195 0.134 RESID 83 (G): N 109.040 109.040 108.651 0.389 RESID 83 (G): C 174.590 174.590 174.371 0.219 RESID 83 (G): CA 45.530 45.530 45.755 -0.225 RESID 83 (G): H 8.309 8.309 8.003 0.306 RESID 84 (S): N 115.258 115.258 117.808 -2.550 RESID 84 (S): HA 4.495 4.495 4.786 -0.291 RESID 84 (S): C 175.217 175.217 173.782 1.435 RESID 84 (S): CA 58.580 58.580 57.797 0.783 RESID 84 (S): CB 63.827 63.827 63.038 0.790 RESID 84 (S): H 8.180 8.180 7.659 0.521 RESID 85 (G): N 110.681 110.681 112.801 -2.120 RESID 85 (G): C 174.063 174.063 172.366 1.697 RESID 85 (G): CA 45.395 45.395 45.352 0.043 RESID 85 (G): H 8.472 8.472 7.902 0.570 RESID 86 (D): N 120.537 120.537 121.415 -0.878 RESID 86 (D): HA 4.597 4.597 4.743 -0.146 RESID 86 (D): C 176.761 176.761 175.898 0.863 RESID 86 (D): CA 54.451 54.451 53.331 1.119 RESID 86 (D): CB 41.069 41.069 41.430 -0.361 RESID 86 (D): H 8.272 8.272 8.463 -0.191 RESID 87 (K): N 121.608 121.608 126.586 -4.978 RESID 87 (K): HA 4.246 4.246 4.360 -0.114 RESID 87 (K): C 177.342 177.342 176.130 1.212 RESID 87 (K): CA 56.545 56.545 56.498 0.046 RESID 87 (K): CB 32.302 32.302 32.325 -0.023 RESID 87 (K): H 8.344 8.344 8.489 -0.145 RESID 88 (G): N 108.711 108.711 112.247 -3.536 RESID 88 (G): C 174.216 174.216 172.868 1.348 RESID 88 (G): CA 45.339 45.339 45.189 0.150 RESID 88 (G): H 8.449 8.449 8.316 0.133 RESID 89 (K): N 120.508 120.508 121.640 -1.132 RESID 89 (K): HA 4.266 4.266 4.449 -0.183 RESID 89 (K): C 176.464 176.464 175.825 0.639 RESID 89 (K): CA 56.214 56.214 56.084 0.130 RESID 89 (K): CB 32.824 32.824 31.730 1.094 RESID 89 (K): H 7.958 7.958 8.312 -0.354 RESID 90 (I): N 121.127 121.127 127.702 -6.575 RESID 90 (I): HA 4.091 4.091 4.260 -0.169 RESID 90 (I): C 175.896 175.896 175.034 0.862 RESID 90 (I): CA 61.022 61.022 60.714 0.308 RESID 90 (I): CB 38.488 38.488 37.793 0.695 RESID 90 (I): H 8.005 8.005 7.971 0.034 RESID 91 (F): N 123.843 123.843 128.368 -4.525 RESID 91 (F): HA 4.615 4.615 4.749 -0.134 RESID 91 (F): C 175.327 175.327 175.303 0.024 RESID 91 (F): CA 57.565 57.565 56.898 0.667 RESID 91 (F): CB 39.457 39.457 40.953 -1.496 RESID 91 (F): H 8.283 8.283 8.543 -0.260 RESID 92 (Q): N 122.349 122.349 126.606 -4.257 RESID 92 (Q): HA 4.296 4.296 4.117 0.179 RESID 92 (Q): C 175.338 175.338 174.847 0.491 RESID 92 (Q): CA 55.492 55.492 55.507 -0.015 RESID 92 (Q): CB 29.708 29.708 29.941 -0.233 RESID 92 (Q): H 8.212 8.212 8.192 0.020 RESID 93 (K): N 123.137 123.137 122.354 0.783 RESID 93 (K): HA 4.250 4.250 4.011 0.239 RESID 93 (K): C 176.492 176.492 176.307 0.185 RESID 93 (K): CA 56.272 56.272 55.997 0.275 RESID 93 (K): CB 33.055 33.055 32.800 0.255 RESID 93 (K): H 8.364 8.364 8.162 0.202 RESID 94 (E): N 122.671 122.671 123.557 -0.886 RESID 94 (E): HA 4.246 4.246 4.062 0.184 RESID 94 (E): C 177.008 177.008 176.690 0.318 RESID 94 (E): CA 56.848 56.848 57.003 -0.155 RESID 94 (E): CB 30.054 30.054 29.240 0.814 RESID 94 (E): H 8.571 8.571 8.525 0.046 RESID 95 (G): N 110.337 110.337 114.390 -4.053 RESID 95 (G): C 174.070 174.070 173.095 0.975 RESID 95 (G): CA 45.191 45.191 45.382 -0.191 RESID 95 (G): H 8.490 8.490 8.570 -0.080 RESID 96 (E): N 120.183 120.183 120.529 -0.346 RESID 96 (E): HA 4.339 4.339 4.563 -0.224 RESID 96 (E): C 176.463 176.463 174.584 1.879 RESID 96 (E): CA 56.204 56.204 56.662 -0.458 RESID 96 (E): CB 30.433 30.433 30.296 0.137 RESID 96 (E): H 8.142 8.142 8.270 -0.128 RESID 97 (S): N 116.979 116.979 119.726 -2.747 RESID 97 (S): HA 4.472 4.472 4.757 -0.285 RESID 97 (S): C 174.162 174.162 173.233 0.929 RESID 97 (S): CA 58.070 58.070 57.897 0.173 RESID 97 (S): CB 63.710 63.710 63.378 0.332 RESID 97 (S): H 8.381 8.381 8.342 0.039 RESID 98 (I): N 122.626 122.626 122.615 0.011 RESID 98 (I): HA 4.201 4.201 4.173 0.028 RESID 98 (I): C 175.921 175.921 176.563 -0.642 RESID 98 (I): CA 60.947 60.947 60.921 0.026 RESID 98 (I): CB 38.616 38.616 38.478 0.138 RESID 98 (I): H 8.216 8.216 8.340 -0.124 RESID 99 (L): N 126.765 126.765 127.919 -1.154 RESID 99 (L): HA 4.399 4.399 4.149 0.250 RESID 99 (L): C 176.093 176.093 177.457 -1.364 RESID 99 (L): CA 54.853 54.853 56.148 -1.296 RESID 99 (L): CB 42.135 42.135 41.972 0.163 RESID 99 (L): H 8.326 8.326 8.544 -0.218 N HA C CA CB H RESID 3 (S): 0.504 0.264 -1.017 -0.818 -0.555 0.186 RESID 4 (P): ----- 0.580 -0.030 -0.828 0.299 ----- RESID 5 (D): 0.492 -0.025 0.284 -0.707 0.572 -0.583 RESID 6 (E): 1.042 0.043 0.439 -0.590 0.093 -0.069 RESID 7 (N): 2.689 -0.218 -0.823 -0.442 -1.584 0.409 RESID 8 (I): -1.415 -0.203 ----- 0.966 -0.106 0.944 RESID 9 (A): -0.233 -0.006 1.175 0.100 -0.493 -0.061 RESID 10 (K): -0.655 0.050 1.201 0.446 -0.173 0.253 RESID 11 (F): 4.204 0.370 -0.038 -0.735 0.601 1.028 RESID 12 (E): 2.079 0.000 0.682 0.298 0.306 0.774 RESID 13 (K): 0.689 0.024 0.243 -0.058 -0.092 0.197 RESID 14 (A): 1.131 0.004 0.872 -0.075 -0.379 0.372 RESID 15 (Y): ----- -0.423 -1.683 0.992 -0.965 1.012 RESID 16 (K): 0.415 0.090 0.270 -0.671 -0.218 -0.264 RESID 17 (K): -0.345 0.025 ----- -0.025 -0.183 -0.031 RESID 18 (A): -1.095 0.286 -0.039 -1.148 0.725 0.100 RESID 19 (E): 2.121 0.336 1.751 0.515 0.519 0.871 RESID 20 (E): 2.253 -0.092 -0.420 0.135 -0.007 0.201 RESID 21 (L): -0.251 0.034 0.175 -0.702 -0.922 -0.189 RESID 22 (N): 3.446 -0.127 0.024 -0.048 0.881 0.453 RESID 23 (Q): -0.137 -0.121 0.605 -0.110 -0.136 0.258 RESID 24 (G): 0.312 ----- -0.035 0.354 ----- -0.292 RESID 25 (E): -1.400 -0.002 -2.439 0.703 -0.293 1.011 RESID 26 (L): ----- 0.079 1.158 -0.266 -0.642 -0.365 RESID 27 (M): 2.376 -0.278 ----- 0.065 2.242 0.279 RESID 28 (G): -0.731 ----- -0.773 1.152 ----- 0.051 RESID 29 (R): -1.381 -0.177 -0.684 0.570 0.130 0.193 RESID 30 (A): -1.995 -0.026 -0.038 0.733 -0.105 -0.144 RESID 31 (L): -3.029 0.209 -0.532 0.187 0.764 0.211 RESID 32 (Y): -0.999 -0.265 -1.339 0.526 0.188 -0.037 RESID 33 (N): -0.699 0.078 0.858 -0.117 -1.444 0.397 RESID 34 (I): 1.502 -0.156 0.236 1.124 0.669 0.019 RESID 35 (G): -0.290 ----- -0.728 1.826 ----- 0.174 RESID 36 (L): -1.409 0.049 1.935 0.396 0.264 0.397 RESID 37 (E): 1.122 0.028 0.281 -0.431 0.945 -0.080 RESID 38 (K): -0.952 -0.102 0.658 -1.230 -1.261 0.632 RESID 39 (N): 1.203 -0.289 1.806 0.337 -0.214 0.236 RESID 40 (K): 2.605 -0.163 -0.215 0.851 0.313 0.111 RESID 41 (M): -2.575 0.083 -1.030 -0.546 0.962 -0.395 RESID 42 (G): 0.569 ----- 0.210 0.291 ----- 0.397 RESID 43 (K): 1.925 0.229 0.037 -0.815 -0.839 -0.069 RESID 44 (V): 0.061 -0.022 -0.330 -0.398 0.000 -0.150 RESID 45 (K): -0.214 -0.058 0.797 0.655 0.034 -0.171 RESID 46 (E): -1.299 0.143 -0.086 0.218 0.346 0.084 RESID 47 (A): -0.708 -0.175 -0.918 0.875 0.076 0.522 RESID 48 (I): -2.217 -0.097 -1.168 0.751 0.779 0.308 RESID 49 (E): -1.783 0.025 0.657 0.385 -0.014 -0.392 RESID 50 (Y): -1.935 -0.375 0.030 2.799 -0.649 -0.169 RESID 51 (F): 1.705 0.220 0.611 -0.761 -0.257 0.971 RESID 52 (L): 0.004 0.037 1.206 0.074 0.604 0.464 RESID 53 (R): 0.055 -0.030 0.610 -0.063 1.442 -0.329 RESID 54 (A): -0.310 -0.067 -1.189 -0.167 -0.682 0.614 RESID 55 (K): -1.602 -0.469 -1.613 0.835 0.241 0.675 RESID 56 (K): -2.872 -0.071 0.898 0.254 0.089 0.071 RESID 57 (V): 2.018 0.055 0.144 0.122 0.097 0.048 RESID 58 (F): -0.574 0.270 1.459 -0.260 -0.199 0.766 RESID 59 (D): 0.437 0.002 2.408 0.371 -0.798 1.010 RESID 60 (A): 3.506 0.029 0.942 0.814 -0.863 0.208 RESID 61 (E): -0.998 0.004 -0.665 -0.868 -0.851 0.374 RESID 62 (H): 0.377 -0.026 -0.308 -0.446 -1.202 0.098 RESID 63 (D): -2.034 0.049 -0.185 -2.390 0.289 0.105 RESID 64 (T): 1.317 -0.075 1.174 -0.638 -0.709 0.036 RESID 65 (D): 2.665 -0.008 0.239 -0.188 1.074 -0.305 RESID 66 (G): 1.478 ----- 0.962 0.523 ----- 0.324 RESID 67 (A): -1.514 -0.152 -0.204 1.488 -0.105 0.133 RESID 68 (R): 0.763 -0.039 0.680 0.263 -0.248 0.245 RESID 69 (R): 0.835 -0.050 0.928 1.372 0.029 -0.008 RESID 70 (A): 0.411 0.007 -0.807 0.890 -1.002 0.367 RESID 71 (A): -1.542 -0.045 0.579 0.126 -0.068 0.949 RESID 72 (K): 1.960 0.082 0.132 -0.160 -0.468 0.280 RESID 73 (S): 1.276 -0.175 -0.114 1.510 -1.618 0.497 RESID 74 (L): 0.553 -0.032 -1.756 0.412 0.211 0.431 RESID 75 (S): -1.477 0.023 0.718 -0.236 0.133 -0.113 RESID 76 (E): -1.158 0.046 0.010 -0.227 0.167 -0.045 RESID 77 (A): 1.792 0.091 0.208 0.209 -0.236 0.545 RESID 78 (Y): -1.591 0.130 0.179 0.535 0.064 0.515 RESID 79 (Q): -1.907 0.048 -0.159 -0.793 0.169 -0.431 RESID 80 (K): -0.031 0.145 -0.045 -1.232 0.241 0.251 RESID 81 (V): -1.958 0.103 -1.221 -1.480 0.355 0.089 RESID 82 (E): 5.307 0.006 -0.590 0.614 0.100 0.134 RESID 83 (G): 0.389 ----- 0.219 -0.225 ----- 0.306 RESID 84 (S): -2.550 -0.291 1.435 0.783 0.790 0.521 RESID 85 (G): -2.120 ----- 1.697 0.043 ----- 0.570 RESID 86 (D): -0.878 -0.146 0.863 1.119 -0.361 -0.191 RESID 87 (K): -4.978 -0.114 1.212 0.046 -0.023 -0.145 RESID 88 (G): -3.536 ----- 1.348 0.150 ----- 0.133 RESID 89 (K): -1.132 -0.183 0.639 0.130 1.094 -0.354 RESID 90 (I): -6.575 -0.169 0.862 0.308 0.695 0.034 RESID 91 (F): -4.525 -0.134 0.024 0.667 -1.496 -0.260 RESID 92 (Q): -4.257 0.179 0.491 -0.015 -0.233 0.020 RESID 93 (K): 0.783 0.239 0.185 0.275 0.255 0.202 RESID 94 (E): -0.886 0.184 0.318 -0.155 0.814 0.046 RESID 95 (G): -4.053 ----- 0.975 -0.191 ----- -0.080 RESID 96 (E): -0.346 -0.224 1.879 -0.458 0.137 -0.128 RESID 97 (S): -2.747 -0.285 0.929 0.173 0.332 0.039 RESID 98 (I): 0.011 0.028 -0.642 0.026 0.138 -0.124 RESID 99 (L): -1.154 0.250 -1.364 -1.296 0.163 -0.218 DATA CS_STAT_INFO N RMS: 2.024 ppm Count: 94 Average Difference: 0.284 +/- 2.015 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 108 Average Difference: 0.021 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 95 Average Difference: -0.187 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 0.756 ppm Count: 98 Average Difference: -0.096 +/- 0.754 ppm DATA CS_STAT_INFO CB RMS: 0.675 ppm Count: 88 Average Difference: 0.014 +/- 0.679 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 96 Average Difference: -0.187 +/- 0.371 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 173.794 0.097 RESID 2 (G): CA 44.831 44.831 44.680 0.151 RESID 3 (S): N 117.545 117.545 119.029 -1.484 RESID 3 (S): HA 4.799 4.799 4.654 0.145 RESID 3 (S): C 173.162 173.162 173.532 -0.370 RESID 3 (S): CA 56.530 56.530 55.395 1.135 RESID 3 (S): CB 63.002 63.002 64.117 -1.115 RESID 3 (S): H 8.428 8.428 7.665 0.763 RESID 4 (P): HA 4.644 4.644 4.389 0.255 RESID 4 (P): C 178.093 178.093 178.385 -0.292 RESID 4 (P): CA 65.378 65.378 65.424 -0.046 RESID 4 (P): CB 31.965 31.965 32.073 -0.108 RESID 5 (D): N 115.270 115.270 116.092 -0.822 RESID 5 (D): HA 4.353 4.353 4.369 -0.016 RESID 5 (D): C 178.915 178.915 178.276 0.639 RESID 5 (D): CA 56.796 56.796 57.305 -0.509 RESID 5 (D): CB 40.690 40.690 40.486 0.204 RESID 5 (D): H 8.233 8.233 8.660 -0.427 RESID 6 (E): N 121.390 121.390 119.023 2.367 RESID 6 (E): HA 4.027 4.027 4.080 -0.053 RESID 6 (E): C 178.836 178.836 178.854 -0.018 RESID 6 (E): CA 58.594 58.594 59.049 -0.455 RESID 6 (E): CB 29.641 29.641 29.254 0.387 RESID 6 (E): H 7.770 7.770 7.759 0.011 RESID 7 (N): N 119.966 119.966 118.783 1.183 RESID 7 (N): HA 4.155 4.155 4.278 -0.123 RESID 7 (N): C 176.723 176.723 177.494 -0.771 RESID 7 (N): CA 55.007 55.007 55.697 -0.690 RESID 7 (N): CB 36.627 36.627 38.044 -1.417 RESID 7 (N): H 8.378 8.378 7.694 0.684 RESID 8 (I): N 119.915 119.915 120.946 -1.031 RESID 8 (I): HA 3.608 3.608 3.821 -0.213 RESID 8 (I): CA 66.495 66.495 65.654 0.841 RESID 8 (I): CB 37.558 37.558 37.614 -0.056 RESID 8 (I): H 8.626 8.626 7.791 0.835 RESID 9 (A): N 121.268 121.268 120.938 0.330 RESID 9 (A): HA 4.235 4.235 3.904 0.331 RESID 9 (A): C 180.624 180.624 179.158 1.466 RESID 9 (A): CA 54.922 54.922 55.149 -0.227 RESID 9 (A): CB 17.710 17.710 17.857 -0.147 RESID 9 (A): H 7.597 7.597 7.505 0.092 RESID 10 (K): N 118.798 118.798 119.061 -0.263 RESID 10 (K): HA 4.011 4.011 3.952 0.059 RESID 10 (K): C 180.034 180.034 178.863 1.171 RESID 10 (K): CA 59.264 59.264 59.066 0.198 RESID 10 (K): CB 31.744 31.744 32.166 -0.422 RESID 10 (K): H 7.569 7.569 7.168 0.401 RESID 11 (F): N 121.394 121.394 117.949 3.445 RESID 11 (F): HA 4.728 4.728 4.310 0.418 RESID 11 (F): C 178.445 178.445 178.541 -0.096 RESID 11 (F): CA 59.549 59.549 60.165 -0.616 RESID 11 (F): CB 39.001 39.001 38.078 0.923 RESID 11 (F): H 8.347 8.347 7.609 0.738 RESID 12 (E): N 121.864 121.864 119.520 2.344 RESID 12 (E): HA 4.127 4.127 4.062 0.065 RESID 12 (E): C 179.600 179.600 179.283 0.317 RESID 12 (E): CA 59.803 59.803 59.973 -0.170 RESID 12 (E): CB 29.488 29.488 28.852 0.636 RESID 12 (E): H 9.184 9.184 8.439 0.745 RESID 13 (K): N 120.472 120.472 119.235 1.237 RESID 13 (K): HA 4.127 4.127 4.258 -0.131 RESID 13 (K): C 179.120 179.120 178.864 0.256 RESID 13 (K): CA 59.308 59.308 58.625 0.683 RESID 13 (K): CB 32.147 32.147 32.312 -0.166 RESID 13 (K): H 7.800 7.800 7.621 0.179 RESID 14 (A): N 122.753 122.753 122.667 0.086 RESID 14 (A): HA 4.205 4.205 4.193 0.012 RESID 14 (A): C 180.640 180.640 179.404 1.236 RESID 14 (A): CA 54.756 54.756 54.902 -0.146 RESID 14 (A): CB 17.913 17.913 18.175 -0.262 RESID 14 (A): H 8.001 8.001 8.151 -0.150 RESID 15 (Y): HA 3.850 3.850 4.153 -0.303 RESID 15 (Y): C 175.898 175.898 177.527 -1.629 RESID 15 (Y): CA 62.008 62.008 61.758 0.250 RESID 15 (Y): CB 37.756 37.756 38.716 -0.960 RESID 15 (Y): H 8.906 8.906 8.032 0.874 RESID 16 (K): N 119.082 119.082 116.780 2.302 RESID 16 (K): HA 3.985 3.985 4.083 -0.098 RESID 16 (K): C 179.068 179.068 179.016 0.052 RESID 16 (K): CA 58.622 58.622 58.051 0.571 RESID 16 (K): CB 32.131 32.131 31.831 0.300 RESID 16 (K): H 8.059 8.059 7.756 0.303 RESID 17 (K): N 119.708 119.708 120.658 -0.950 RESID 17 (K): HA 4.142 4.142 4.124 0.018 RESID 17 (K): CA 57.951 57.951 58.452 -0.501 RESID 17 (K): CB 31.802 31.802 32.045 -0.244 RESID 17 (K): H 7.900 7.900 7.917 -0.017 RESID 18 (A): N 120.860 120.860 121.186 -0.326 RESID 18 (A): HA 4.329 4.329 4.041 0.288 RESID 18 (A): C 179.572 179.572 179.139 0.433 RESID 18 (A): CA 54.110 54.110 55.036 -0.926 RESID 18 (A): CB 18.782 18.782 18.110 0.672 RESID 18 (A): H 7.854 7.854 7.858 -0.004 RESID 19 (E): N 120.904 120.904 118.660 2.244 RESID 19 (E): HA 4.240 4.240 3.901 0.339 RESID 19 (E): C 180.268 180.268 178.827 1.441 RESID 19 (E): CA 59.147 59.147 58.817 0.330 RESID 19 (E): CB 29.889 29.889 29.579 0.310 RESID 19 (E): H 8.690 8.690 7.793 0.897 RESID 20 (E): N 120.868 120.868 119.327 1.541 RESID 20 (E): HA 4.024 4.024 4.085 -0.061 RESID 20 (E): C 177.975 177.975 178.540 -0.565 RESID 20 (E): CA 58.935 58.935 58.522 0.413 RESID 20 (E): CB 29.549 29.549 29.538 0.011 RESID 20 (E): H 7.898 7.898 7.615 0.283 RESID 21 (L): N 116.701 116.701 117.108 -0.407 RESID 21 (L): HA 4.351 4.351 4.247 0.104 RESID 21 (L): C 176.199 176.199 177.287 -1.088 RESID 21 (L): CA 54.158 54.158 55.097 -0.939 RESID 21 (L): CB 41.776 41.776 42.197 -0.421 RESID 21 (L): H 7.393 7.393 7.438 -0.045 RESID 22 (N): N 118.557 118.557 116.327 2.230 RESID 22 (N): HA 4.278 4.278 4.416 -0.138 RESID 22 (N): C 174.436 174.436 174.196 0.240 RESID 22 (N): CA 54.104 54.104 54.316 -0.212 RESID 22 (N): CB 37.364 37.364 37.831 -0.467 RESID 22 (N): H 7.994 7.994 7.747 0.247 RESID 23 (Q): N 118.344 118.344 118.732 -0.388 RESID 23 (Q): HA 4.557 4.557 4.585 -0.028 RESID 23 (Q): C 176.685 176.685 176.229 0.456 RESID 23 (Q): CA 53.983 53.983 54.755 -0.772 RESID 23 (Q): CB 27.770 27.770 29.097 -1.327 RESID 23 (Q): H 8.378 8.378 7.469 0.909 RESID 24 (G): N 113.071 113.071 114.368 -1.297 RESID 24 (G): C 175.286 175.286 175.352 -0.066 RESID 24 (G): CA 47.823 47.823 47.143 0.680 RESID 24 (G): H 8.468 8.468 8.672 -0.204 RESID 25 (E): N 120.717 120.717 121.454 -0.737 RESID 25 (E): HA 4.124 4.124 3.793 0.331 RESID 25 (E): C 176.495 176.495 178.679 -2.184 RESID 25 (E): CA 59.621 59.621 58.911 0.710 RESID 25 (E): CB 28.636 28.636 28.757 -0.121 RESID 25 (E): H 9.067 9.067 8.066 1.001 RESID 26 (L): HA 4.222 4.222 4.068 0.154 RESID 26 (L): C 180.590 180.590 179.025 1.565 RESID 26 (L): CA 56.882 56.882 57.764 -0.882 RESID 26 (L): CB 41.231 41.231 41.644 -0.413 RESID 26 (L): H 7.165 7.165 7.998 -0.833 RESID 27 (M): N 121.053 121.053 117.431 3.622 RESID 27 (M): HA 3.932 3.932 3.995 -0.063 RESID 27 (M): CA 59.980 59.980 59.197 0.783 RESID 27 (M): CB 34.537 34.537 31.920 2.617 RESID 27 (M): H 8.203 8.203 7.470 0.733 RESID 28 (G): N 106.038 106.038 106.796 -0.758 RESID 28 (G): C 174.900 174.900 175.626 -0.726 RESID 28 (G): CA 47.672 47.672 46.510 1.162 RESID 28 (G): H 8.527 8.527 8.097 0.430 RESID 29 (R): N 120.201 120.201 122.128 -1.927 RESID 29 (R): HA 4.195 4.195 4.211 -0.016 RESID 29 (R): C 178.065 178.065 178.431 -0.366 RESID 29 (R): CA 59.974 59.974 59.294 0.680 RESID 29 (R): CB 30.416 30.416 30.102 0.314 RESID 29 (R): H 8.224 8.224 7.942 0.282 RESID 30 (A): N 121.394 121.394 122.842 -1.448 RESID 30 (A): HA 4.197 4.197 4.052 0.145 RESID 30 (A): C 179.433 179.433 179.725 -0.292 RESID 30 (A): CA 55.838 55.838 55.097 0.741 RESID 30 (A): CB 18.269 18.269 18.340 -0.071 RESID 30 (A): H 7.876 7.876 7.606 0.270 RESID 31 (L): N 116.122 116.122 117.891 -1.769 RESID 31 (L): HA 4.003 4.003 3.954 0.049 RESID 31 (L): C 178.416 178.416 179.321 -0.905 RESID 31 (L): CA 57.921 57.921 57.569 0.352 RESID 31 (L): CB 42.463 42.463 41.831 0.632 RESID 31 (L): H 8.084 8.084 7.846 0.238 RESID 32 (Y): N 119.225 119.225 120.641 -1.416 RESID 32 (Y): HA 4.063 4.063 4.300 -0.237 RESID 32 (Y): C 176.310 176.310 177.680 -1.370 RESID 32 (Y): CA 61.992 61.992 62.047 -0.055 RESID 32 (Y): CB 38.659 38.659 38.570 0.089 RESID 32 (Y): H 8.562 8.562 8.155 0.407 RESID 33 (N): N 116.880 116.880 117.441 -0.561 RESID 33 (N): HA 4.068 4.068 4.177 -0.109 RESID 33 (N): C 178.353 178.353 177.555 0.798 RESID 33 (N): CA 55.858 55.858 56.582 -0.724 RESID 33 (N): CB 35.968 35.968 37.967 -1.999 RESID 33 (N): H 8.213 8.213 7.795 0.418 RESID 34 (I): N 121.401 121.401 120.473 0.928 RESID 34 (I): HA 3.300 3.300 3.574 -0.274 RESID 34 (I): C 177.867 177.867 177.747 0.120 RESID 34 (I): CA 66.528 66.528 65.547 0.981 RESID 34 (I): CB 37.839 37.839 37.245 0.594 RESID 34 (I): H 8.087 8.087 8.069 0.018 RESID 35 (G): N 107.275 107.275 107.439 -0.164 RESID 35 (G): C 175.048 175.048 175.752 -0.704 RESID 35 (G): CA 48.547 48.547 46.662 1.885 RESID 35 (G): H 7.922 7.922 7.817 0.105 RESID 36 (L): N 120.414 120.414 122.033 -1.619 RESID 36 (L): HA 4.048 4.048 3.959 0.089 RESID 36 (L): C 180.804 180.804 179.050 1.754 RESID 36 (L): CA 58.063 58.063 57.825 0.238 RESID 36 (L): CB 41.701 41.701 41.528 0.173 RESID 36 (L): H 8.177 8.177 7.602 0.575 RESID 37 (E): N 120.083 120.083 118.812 1.271 RESID 37 (E): HA 4.075 4.075 4.040 0.035 RESID 37 (E): C 179.517 179.517 179.309 0.208 RESID 37 (E): CA 58.603 58.603 59.117 -0.514 RESID 37 (E): CB 29.799 29.799 28.892 0.907 RESID 37 (E): H 7.750 7.750 8.122 -0.372 RESID 38 (K): N 118.263 118.263 119.221 -0.958 RESID 38 (K): HA 3.862 3.862 3.941 -0.079 RESID 38 (K): C 179.253 179.253 178.684 0.569 RESID 38 (K): CA 57.937 57.937 59.304 -1.367 RESID 38 (K): CB 30.769 30.769 31.943 -1.174 RESID 38 (K): H 8.550 8.550 8.029 0.521 RESID 39 (N): N 118.329 118.329 117.059 1.270 RESID 39 (N): HA 4.193 4.193 4.538 -0.345 RESID 39 (N): C 179.428 179.428 177.354 2.074 RESID 39 (N): CA 56.177 56.177 55.607 0.570 RESID 39 (N): CB 38.478 38.478 38.510 -0.032 RESID 39 (N): H 8.294 8.294 7.997 0.297 RESID 40 (K): N 121.176 121.176 118.178 2.998 RESID 40 (K): HA 4.047 4.047 4.164 -0.117 RESID 40 (K): C 178.229 178.229 178.038 0.191 RESID 40 (K): CA 59.471 59.471 58.757 0.714 RESID 40 (K): CB 32.427 32.427 32.701 -0.274 RESID 40 (K): H 7.912 7.912 7.728 0.184 RESID 41 (M): N 114.548 114.548 116.481 -1.933 RESID 41 (M): HA 4.512 4.512 4.530 -0.018 RESID 41 (M): C 175.915 175.915 177.039 -1.124 RESID 41 (M): CA 55.529 55.529 56.144 -0.615 RESID 41 (M): CB 34.022 34.022 33.237 0.785 RESID 41 (M): H 7.389 7.389 7.643 -0.254 RESID 42 (G): N 107.409 107.409 108.384 -0.975 RESID 42 (G): C 175.041 175.041 174.829 0.212 RESID 42 (G): CA 45.335 45.335 45.478 -0.143 RESID 42 (G): H 7.929 7.929 8.021 -0.092 RESID 43 (K): N 124.326 124.326 121.617 2.709 RESID 43 (K): HA 4.684 4.684 4.437 0.247 RESID 43 (K): C 176.514 176.514 176.140 0.374 RESID 43 (K): CA 53.791 53.791 55.263 -1.472 RESID 43 (K): CB 30.065 30.065 30.777 -0.713 RESID 43 (K): H 8.040 8.040 8.151 -0.111 RESID 44 (V): N 121.020 121.020 120.671 0.349 RESID 44 (V): HA 3.580 3.580 3.648 -0.068 RESID 44 (V): C 177.096 177.096 177.445 -0.349 RESID 44 (V): CA 66.166 66.166 66.124 0.043 RESID 44 (V): CB 31.869 31.869 31.843 0.026 RESID 44 (V): H 7.439 7.439 7.503 -0.064 RESID 45 (K): N 119.164 119.164 120.187 -1.023 RESID 45 (K): HA 3.950 3.950 3.978 -0.028 RESID 45 (K): C 179.726 179.726 178.860 0.866 RESID 45 (K): CA 60.153 60.153 59.822 0.332 RESID 45 (K): CB 31.446 31.446 31.596 -0.150 RESID 45 (K): H 8.427 8.427 8.545 -0.118 RESID 46 (E): N 118.446 118.446 119.271 -0.825 RESID 46 (E): HA 4.092 4.092 4.284 -0.192 RESID 46 (E): C 178.490 178.490 178.837 -0.347 RESID 46 (E): CA 59.327 59.327 59.082 0.245 RESID 46 (E): CB 29.764 29.764 29.675 0.089 RESID 46 (E): H 7.867 7.867 7.831 0.036 RESID 47 (A): N 122.279 122.279 123.090 -0.811 RESID 47 (A): HA 3.513 3.513 3.704 -0.191 RESID 47 (A): C 178.065 178.065 179.141 -1.076 RESID 47 (A): CA 55.905 55.905 55.150 0.755 RESID 47 (A): CB 18.256 18.256 18.231 0.025 RESID 47 (A): H 8.315 8.315 7.867 0.448 RESID 48 (I): N 115.863 115.863 118.239 -2.376 RESID 48 (I): HA 3.401 3.401 3.616 -0.215 RESID 48 (I): C 176.808 176.808 178.099 -1.291 RESID 48 (I): CA 66.282 66.282 65.624 0.658 RESID 48 (I): CB 38.375 38.375 37.869 0.506 RESID 48 (I): H 8.077 8.077 7.699 0.378 RESID 49 (E): N 116.853 116.853 119.419 -2.566 RESID 49 (E): HA 3.920 3.920 3.883 0.037 RESID 49 (E): C 179.914 179.914 179.325 0.589 RESID 49 (E): CA 59.535 59.535 59.577 -0.042 RESID 49 (E): CB 28.995 28.995 29.205 -0.210 RESID 49 (E): H 7.175 7.175 7.561 -0.386 RESID 50 (Y): N 117.578 117.578 118.980 -1.402 RESID 50 (Y): HA 3.774 3.774 4.207 -0.433 RESID 50 (Y): C 178.462 178.462 178.170 0.292 RESID 50 (Y): CA 64.368 64.368 61.393 2.975 RESID 50 (Y): CB 37.345 37.345 38.193 -0.848 RESID 50 (Y): H 7.676 7.676 7.903 -0.227 RESID 51 (F): N 119.480 119.480 118.308 1.172 RESID 51 (F): HA 4.711 4.711 4.402 0.309 RESID 51 (F): C 178.720 178.720 177.965 0.755 RESID 51 (F): CA 58.958 58.958 60.243 -1.285 RESID 51 (F): CB 37.771 37.771 38.036 -0.265 RESID 51 (F): H 9.013 9.013 8.103 0.910 RESID 52 (L): N 120.365 120.365 120.484 -0.119 RESID 52 (L): HA 4.093 4.093 3.950 0.143 RESID 52 (L): C 180.229 180.229 179.014 1.215 RESID 52 (L): CA 58.252 58.252 58.327 -0.075 RESID 52 (L): CB 42.160 42.160 41.407 0.753 RESID 52 (L): H 8.906 8.906 8.609 0.297 RESID 53 (R): N 119.294 119.294 119.054 0.240 RESID 53 (R): HA 3.929 3.929 3.962 -0.033 RESID 53 (R): C 179.087 179.087 178.515 0.572 RESID 53 (R): CA 59.580 59.580 59.678 -0.098 RESID 53 (R): CB 31.418 31.418 29.903 1.515 RESID 53 (R): H 7.846 7.846 7.979 -0.133 RESID 54 (A): N 121.351 121.351 121.926 -0.575 RESID 54 (A): HA 3.693 3.693 3.870 -0.177 RESID 54 (A): C 177.631 177.631 179.185 -1.554 RESID 54 (A): CA 55.115 55.115 55.632 -0.517 RESID 54 (A): CB 17.612 17.612 18.342 -0.730 RESID 54 (A): H 8.892 8.892 8.305 0.587 RESID 55 (K): N 117.135 117.135 118.566 -1.431 RESID 55 (K): HA 3.835 3.835 4.417 -0.582 RESID 55 (K): C 176.970 176.970 178.931 -1.961 RESID 55 (K): CA 60.725 60.725 59.124 1.601 RESID 55 (K): CB 32.602 32.602 32.525 0.077 RESID 55 (K): H 8.626 8.626 8.132 0.494 RESID 56 (K): N 116.695 116.695 120.114 -3.419 RESID 56 (K): HA 4.171 4.171 4.134 0.037 RESID 56 (K): C 180.037 180.037 179.062 0.975 RESID 56 (K): CA 59.606 59.606 59.524 0.082 RESID 56 (K): CB 32.349 32.349 32.376 -0.027 RESID 56 (K): H 7.652 7.652 7.764 -0.112 RESID 57 (V): N 120.809 120.809 119.749 1.060 RESID 57 (V): HA 3.753 3.753 3.663 0.090 RESID 57 (V): C 178.174 178.174 177.946 0.228 RESID 57 (V): CA 66.226 66.226 66.587 -0.361 RESID 57 (V): CB 31.424 31.424 31.474 -0.050 RESID 57 (V): H 7.583 7.583 7.855 -0.272 RESID 58 (F): N 118.864 118.864 118.685 0.179 RESID 58 (F): HA 4.521 4.521 4.068 0.453 RESID 58 (F): C 179.187 179.187 177.771 1.416 RESID 58 (F): CA 59.849 59.849 61.657 -1.808 RESID 58 (F): CB 37.753 37.753 37.950 -0.197 RESID 58 (F): H 8.871 8.871 8.336 0.535 RESID 59 (D): N 119.714 119.714 119.473 0.241 RESID 59 (D): HA 4.444 4.444 4.381 0.063 RESID 59 (D): C 180.066 180.066 178.354 1.712 RESID 59 (D): CA 57.201 57.201 57.329 -0.128 RESID 59 (D): CB 39.713 39.713 40.924 -1.211 RESID 59 (D): H 9.157 9.157 8.070 1.087 RESID 60 (A): N 124.290 124.290 121.320 2.970 RESID 60 (A): HA 4.087 4.087 3.983 0.104 RESID 60 (A): C 179.389 179.389 179.201 0.188 RESID 60 (A): CA 54.760 54.760 54.224 0.536 RESID 60 (A): CB 18.025 18.025 18.578 -0.553 RESID 60 (A): H 7.742 7.742 7.681 0.061 RESID 61 (E): N 114.493 114.493 115.189 -0.696 RESID 61 (E): HA 4.259 4.259 4.112 0.147 RESID 61 (E): C 175.970 175.970 176.045 -0.075 RESID 61 (E): CA 55.049 55.049 56.502 -1.453 RESID 61 (E): CB 29.724 29.724 29.863 -0.139 RESID 61 (E): H 7.908 7.908 7.697 0.211 RESID 62 (H): N 115.130 115.130 113.428 1.702 RESID 62 (H): HA 4.264 4.264 4.342 -0.078 RESID 62 (H): C 173.916 173.916 174.122 -0.206 RESID 62 (H): CA 56.531 56.531 56.748 -0.217 RESID 62 (H): CB 26.039 26.039 27.372 -1.333 RESID 62 (H): H 7.830 7.830 7.355 0.475 RESID 63 (D): N 118.507 118.507 120.165 -1.658 RESID 63 (D): HA 4.854 4.854 4.771 0.083 RESID 63 (D): C 176.143 176.143 176.592 -0.449 RESID 63 (D): CA 52.127 52.127 53.694 -1.567 RESID 63 (D): CB 40.068 40.068 41.065 -0.997 RESID 63 (D): H 8.521 8.521 8.161 0.360 RESID 64 (T): N 119.037 119.037 120.686 -1.649 RESID 64 (T): HA 3.869 3.869 4.097 -0.228 RESID 64 (T): C 176.814 176.814 175.750 1.064 RESID 64 (T): CA 65.198 65.198 65.297 -0.100 RESID 64 (T): CB 68.315 68.315 69.023 -0.708 RESID 64 (T): H 7.907 7.907 8.248 -0.341 RESID 65 (D): N 122.892 122.892 121.849 1.043 RESID 65 (D): HA 4.287 4.287 4.309 -0.022 RESID 65 (D): C 178.326 178.326 178.501 -0.175 RESID 65 (D): CA 57.350 57.350 57.852 -0.502 RESID 65 (D): CB 41.121 41.121 40.185 0.936 RESID 65 (D): H 8.375 8.375 7.966 0.409 RESID 66 (G): N 109.334 109.334 106.302 3.032 RESID 66 (G): C 175.861 175.861 175.140 0.721 RESID 66 (G): CA 46.136 46.136 45.809 0.328 RESID 66 (G): H 8.234 8.234 8.385 -0.151 RESID 67 (A): N 122.888 122.888 125.029 -2.141 RESID 67 (A): HA 3.892 3.892 4.123 -0.231 RESID 67 (A): C 179.384 179.384 179.653 -0.269 RESID 67 (A): CA 55.960 55.960 54.518 1.442 RESID 67 (A): CB 18.611 18.611 18.545 0.066 RESID 67 (A): H 7.949 7.949 7.604 0.345 RESID 68 (R): N 118.221 118.221 117.886 0.335 RESID 68 (R): HA 3.993 3.993 4.023 -0.030 RESID 68 (R): C 179.355 179.355 178.602 0.753 RESID 68 (R): CA 59.234 59.234 59.225 0.009 RESID 68 (R): CB 29.799 29.799 30.104 -0.305 RESID 68 (R): H 7.917 7.917 8.150 -0.233 RESID 69 (R): N 120.551 120.551 120.167 0.384 RESID 69 (R): HA 3.923 3.923 3.974 -0.051 RESID 69 (R): C 179.120 179.120 177.958 1.162 RESID 69 (R): CA 59.310 59.310 59.257 0.053 RESID 69 (R): CB 29.189 29.189 29.906 -0.717 RESID 69 (R): H 7.749 7.749 7.694 0.055 RESID 70 (A): N 121.098 121.098 120.391 0.707 RESID 70 (A): HA 4.016 4.016 4.418 -0.402 RESID 70 (A): C 178.438 178.438 179.415 -0.977 RESID 70 (A): CA 55.536 55.536 54.672 0.864 RESID 70 (A): CB 17.216 17.216 18.462 -1.246 RESID 70 (A): H 8.245 8.245 8.010 0.235 RESID 71 (A): N 119.333 119.333 121.221 -1.888 RESID 71 (A): HA 4.047 4.047 4.029 0.018 RESID 71 (A): C 180.219 180.219 178.973 1.246 RESID 71 (A): CA 55.083 55.083 54.979 0.104 RESID 71 (A): CB 18.198 18.198 18.236 -0.038 RESID 71 (A): H 8.565 8.565 7.810 0.755 RESID 72 (K): N 121.188 121.188 119.022 2.166 RESID 72 (K): HA 4.107 4.107 3.985 0.122 RESID 72 (K): C 179.155 179.155 178.645 0.510 RESID 72 (K): CA 59.271 59.271 59.307 -0.036 RESID 72 (K): CB 31.786 31.786 32.381 -0.595 RESID 72 (K): H 8.108 8.108 7.986 0.122 RESID 73 (S): N 116.976 116.976 115.471 1.505 RESID 73 (S): HA 3.957 3.957 3.981 -0.024 RESID 73 (S): C 176.394 176.394 176.188 0.206 RESID 73 (S): CA 62.753 62.753 61.468 1.285 RESID 73 (S): CB 60.718 60.718 62.341 -1.623 RESID 73 (S): H 8.057 8.057 7.620 0.437 RESID 74 (L): N 123.741 123.741 122.490 1.251 RESID 74 (L): HA 3.831 3.831 3.679 0.152 RESID 74 (L): C 176.704 176.704 178.019 -1.315 RESID 74 (L): CA 58.545 58.545 57.962 0.583 RESID 74 (L): CB 41.862 41.862 41.593 0.269 RESID 74 (L): H 8.341 8.341 7.820 0.521 RESID 75 (S): N 113.508 113.508 114.590 -1.082 RESID 75 (S): HA 4.277 4.277 4.292 -0.015 RESID 75 (S): C 177.668 177.668 176.934 0.734 RESID 75 (S): CA 61.926 61.926 61.701 0.225 RESID 75 (S): CB 62.702 62.702 62.460 0.242 RESID 75 (S): H 8.055 8.055 7.840 0.215 RESID 76 (E): N 119.999 119.999 120.449 -0.450 RESID 76 (E): HA 4.041 4.041 4.130 -0.089 RESID 76 (E): C 178.836 178.836 178.567 0.269 RESID 76 (E): CA 58.928 58.928 58.607 0.321 RESID 76 (E): CB 29.684 29.684 29.265 0.419 RESID 76 (E): H 7.874 7.874 7.703 0.171 RESID 77 (A): N 123.551 123.551 122.703 0.848 RESID 77 (A): HA 4.242 4.242 4.226 0.016 RESID 77 (A): C 180.005 180.005 179.731 0.274 RESID 77 (A): CA 55.031 55.031 54.504 0.527 RESID 77 (A): CB 18.237 18.237 18.645 -0.408 RESID 77 (A): H 8.043 8.043 7.413 0.630 RESID 78 (Y): N 116.371 116.371 117.542 -1.171 RESID 78 (Y): HA 4.418 4.418 4.196 0.222 RESID 78 (Y): C 178.901 178.901 178.546 0.355 RESID 78 (Y): CA 60.302 60.302 60.105 0.196 RESID 78 (Y): CB 37.416 37.416 37.152 0.264 RESID 78 (Y): H 8.699 8.699 8.199 0.500 RESID 79 (Q): N 116.649 116.649 118.375 -1.726 RESID 79 (Q): HA 4.212 4.212 4.009 0.203 RESID 79 (Q): C 177.778 177.778 177.436 0.342 RESID 79 (Q): CA 57.922 57.922 58.709 -0.786 RESID 79 (Q): CB 28.659 28.659 28.384 0.275 RESID 79 (Q): H 7.667 7.667 8.015 -0.348 RESID 80 (K): N 118.855 118.855 116.490 2.365 RESID 80 (K): HA 4.293 4.293 4.222 0.071 RESID 80 (K): C 178.038 178.038 178.764 -0.726 RESID 80 (K): CA 57.474 57.474 58.214 -0.740 RESID 80 (K): CB 32.816 32.816 32.752 0.064 RESID 80 (K): H 7.766 7.766 7.666 0.100 RESID 81 (V): N 117.863 117.863 119.988 -2.125 RESID 81 (V): HA 4.076 4.076 3.831 0.245 RESID 81 (V): C 176.805 176.805 177.387 -0.582 RESID 81 (V): CA 63.409 63.409 65.389 -1.980 RESID 81 (V): CB 32.423 32.423 31.811 0.612 RESID 81 (V): H 7.821 7.821 7.412 0.409 RESID 82 (E): N 122.552 122.552 119.014 3.538 RESID 82 (E): HA 4.277 4.277 4.280 -0.003 RESID 82 (E): C 177.559 177.559 176.934 0.625 RESID 82 (E): CA 57.300 57.300 56.360 0.940 RESID 82 (E): CB 29.927 29.927 29.753 0.173 RESID 82 (E): H 8.329 8.329 7.788 0.541 RESID 83 (G): N 109.040 109.040 108.674 0.366 RESID 83 (G): C 174.590 174.590 174.252 0.338 RESID 83 (G): CA 45.530 45.530 44.901 0.629 RESID 83 (G): H 8.309 8.309 7.950 0.359 RESID 84 (S): N 115.258 115.258 116.583 -1.325 RESID 84 (S): HA 4.495 4.495 4.337 0.158 RESID 84 (S): C 175.217 175.217 175.756 -0.539 RESID 84 (S): CA 58.580 58.580 58.134 0.446 RESID 84 (S): CB 63.827 63.827 62.561 1.266 RESID 84 (S): H 8.180 8.180 7.889 0.291 RESID 85 (G): N 110.681 110.681 111.033 -0.352 RESID 85 (G): C 174.063 174.063 174.463 -0.400 RESID 85 (G): CA 45.395 45.395 45.282 0.113 RESID 85 (G): H 8.472 8.472 8.340 0.132 RESID 86 (D): N 120.537 120.537 120.883 -0.346 RESID 86 (D): HA 4.597 4.597 4.670 -0.073 RESID 86 (D): C 176.761 176.761 175.625 1.136 RESID 86 (D): CA 54.451 54.451 53.948 0.503 RESID 86 (D): CB 41.069 41.069 41.633 -0.564 RESID 86 (D): H 8.272 8.272 8.033 0.239 RESID 87 (K): N 121.608 121.608 124.027 -2.419 RESID 87 (K): HA 4.246 4.246 4.483 -0.237 RESID 87 (K): C 177.342 177.342 177.160 0.182 RESID 87 (K): CA 56.545 56.545 55.870 0.675 RESID 87 (K): CB 32.302 32.302 33.144 -0.842 RESID 87 (K): H 8.344 8.344 8.327 0.017 RESID 88 (G): N 108.711 108.711 109.739 -1.028 RESID 88 (G): C 174.216 174.216 173.805 0.411 RESID 88 (G): CA 45.339 45.339 44.654 0.685 RESID 88 (G): H 8.449 8.449 8.033 0.416 RESID 89 (K): N 120.508 120.508 116.260 4.248 RESID 89 (K): HA 4.266 4.266 3.567 0.699 RESID 89 (K): C 176.464 176.464 174.939 1.525 RESID 89 (K): CA 56.214 56.214 56.074 0.140 RESID 89 (K): CB 32.824 32.824 30.670 2.154 RESID 89 (K): H 7.958 7.958 8.208 -0.250 RESID 90 (I): N 121.127 121.127 120.000 1.127 RESID 90 (I): HA 4.091 4.091 3.873 0.218 RESID 90 (I): C 175.896 175.896 175.521 0.375 RESID 90 (I): CA 61.022 61.022 60.927 0.095 RESID 90 (I): CB 38.488 38.488 36.211 2.277 RESID 90 (I): H 8.005 8.005 7.600 0.405 RESID 91 (F): N 123.843 123.843 127.888 -4.045 RESID 91 (F): HA 4.615 4.615 4.512 0.103 RESID 91 (F): C 175.327 175.327 176.013 -0.686 RESID 91 (F): CA 57.565 57.565 57.260 0.305 RESID 91 (F): CB 39.457 39.457 38.679 0.778 RESID 91 (F): H 8.283 8.283 7.715 0.568 RESID 92 (Q): N 122.349 122.349 124.537 -2.188 RESID 92 (Q): HA 4.296 4.296 4.280 0.016 RESID 92 (Q): C 175.338 175.338 175.199 0.139 RESID 92 (Q): CA 55.492 55.492 55.982 -0.490 RESID 92 (Q): CB 29.708 29.708 29.563 0.145 RESID 92 (Q): H 8.212 8.212 8.542 -0.330 RESID 93 (K): N 123.137 123.137 122.857 0.280 RESID 93 (K): HA 4.250 4.250 4.207 0.043 RESID 93 (K): C 176.492 176.492 176.892 -0.400 RESID 93 (K): CA 56.272 56.272 56.952 -0.680 RESID 93 (K): CB 33.055 33.055 32.330 0.725 RESID 93 (K): H 8.364 8.364 8.372 -0.008 RESID 94 (E): N 122.671 122.671 121.165 1.506 RESID 94 (E): HA 4.246 4.246 4.086 0.160 RESID 94 (E): C 177.008 177.008 176.113 0.895 RESID 94 (E): CA 56.848 56.848 57.035 -0.188 RESID 94 (E): CB 30.054 30.054 29.840 0.214 RESID 94 (E): H 8.571 8.571 8.598 -0.027 RESID 95 (G): N 110.337 110.337 107.842 2.495 RESID 95 (G): C 174.070 174.070 173.278 0.792 RESID 95 (G): CA 45.191 45.191 44.926 0.265 RESID 95 (G): H 8.490 8.490 8.287 0.203 RESID 96 (E): N 120.183 120.183 122.855 -2.672 RESID 96 (E): HA 4.339 4.339 4.094 0.245 RESID 96 (E): C 176.463 176.463 176.564 -0.101 RESID 96 (E): CA 56.204 56.204 57.309 -1.105 RESID 96 (E): CB 30.433 30.433 29.477 0.956 RESID 96 (E): H 8.142 8.142 8.531 -0.389 RESID 97 (S): N 116.979 116.979 116.571 0.408 RESID 97 (S): HA 4.472 4.472 4.196 0.276 RESID 97 (S): C 174.162 174.162 173.303 0.859 RESID 97 (S): CA 58.070 58.070 58.794 -0.724 RESID 97 (S): CB 63.710 63.710 63.566 0.144 RESID 97 (S): H 8.381 8.381 8.500 -0.119 RESID 98 (I): N 122.626 122.626 124.151 -1.525 RESID 98 (I): HA 4.201 4.201 4.482 -0.281 RESID 98 (I): C 175.921 175.921 175.578 0.343 RESID 98 (I): CA 60.947 60.947 60.817 0.130 RESID 98 (I): CB 38.616 38.616 39.042 -0.426 RESID 98 (I): H 8.216 8.216 8.238 -0.022 RESID 99 (L): N 126.765 126.765 123.357 3.408 RESID 99 (L): HA 4.399 4.399 4.060 0.339 RESID 99 (L): C 176.093 176.093 176.642 -0.549 RESID 99 (L): CA 54.853 54.853 55.343 -0.490 RESID 99 (L): CB 42.135 42.135 41.664 0.471 RESID 99 (L): H 8.326 8.326 8.534 -0.208 N HA C CA CB H RESID 3 (S): -1.484 0.145 -0.370 1.135 -1.115 0.763 RESID 4 (P): ----- 0.255 -0.292 -0.046 -0.108 ----- RESID 5 (D): -0.822 -0.016 0.639 -0.509 0.204 -0.427 RESID 6 (E): 2.367 -0.053 -0.018 -0.455 0.387 0.011 RESID 7 (N): 1.183 -0.123 -0.771 -0.690 -1.417 0.684 RESID 8 (I): -1.031 -0.213 ----- 0.841 -0.056 0.835 RESID 9 (A): 0.330 0.331 1.466 -0.227 -0.147 0.092 RESID 10 (K): -0.263 0.059 1.171 0.198 -0.422 0.401 RESID 11 (F): 3.445 0.418 -0.096 -0.616 0.923 0.738 RESID 12 (E): 2.344 0.065 0.317 -0.170 0.636 0.745 RESID 13 (K): 1.237 -0.131 0.256 0.683 -0.166 0.179 RESID 14 (A): 0.086 0.012 1.236 -0.146 -0.262 -0.150 RESID 15 (Y): ----- -0.303 -1.629 0.250 -0.960 0.874 RESID 16 (K): 2.302 -0.098 0.052 0.571 0.300 0.303 RESID 17 (K): -0.950 0.018 ----- -0.501 -0.244 -0.017 RESID 18 (A): -0.326 0.288 0.433 -0.926 0.672 -0.004 RESID 19 (E): 2.244 0.339 1.441 0.330 0.310 0.897 RESID 20 (E): 1.541 -0.061 -0.565 0.413 0.011 0.283 RESID 21 (L): -0.407 0.104 -1.088 -0.939 -0.421 -0.045 RESID 22 (N): 2.230 -0.138 0.240 -0.212 -0.467 0.247 RESID 23 (Q): -0.388 -0.028 0.456 -0.772 -1.327 0.909 RESID 24 (G): -1.297 ----- -0.066 0.680 ----- -0.204 RESID 25 (E): -0.737 0.331 -2.184 0.710 -0.121 1.001 RESID 26 (L): ----- 0.154 1.565 -0.882 -0.413 -0.833 RESID 27 (M): 3.622 -0.063 ----- 0.783 2.617 0.733 RESID 28 (G): -0.758 ----- -0.726 1.162 ----- 0.430 RESID 29 (R): -1.927 -0.016 -0.366 0.680 0.314 0.282 RESID 30 (A): -1.448 0.145 -0.292 0.741 -0.071 0.270 RESID 31 (L): -1.769 0.049 -0.905 0.352 0.632 0.238 RESID 32 (Y): -1.416 -0.237 -1.370 -0.055 0.089 0.407 RESID 33 (N): -0.561 -0.109 0.798 -0.724 -1.999 0.418 RESID 34 (I): 0.928 -0.274 0.120 0.981 0.594 0.018 RESID 35 (G): -0.164 ----- -0.704 1.885 ----- 0.105 RESID 36 (L): -1.619 0.089 1.754 0.238 0.173 0.575 RESID 37 (E): 1.271 0.035 0.208 -0.514 0.907 -0.372 RESID 38 (K): -0.958 -0.079 0.569 -1.367 -1.174 0.521 RESID 39 (N): 1.270 -0.345 2.074 0.570 -0.032 0.297 RESID 40 (K): 2.998 -0.117 0.191 0.714 -0.274 0.184 RESID 41 (M): -1.933 -0.018 -1.124 -0.615 0.785 -0.254 RESID 42 (G): -0.975 ----- 0.212 -0.143 ----- -0.092 RESID 43 (K): 2.709 0.247 0.374 -1.472 -0.713 -0.111 RESID 44 (V): 0.349 -0.068 -0.349 0.043 0.026 -0.064 RESID 45 (K): -1.023 -0.028 0.866 0.332 -0.150 -0.118 RESID 46 (E): -0.825 -0.192 -0.347 0.245 0.089 0.036 RESID 47 (A): -0.811 -0.191 -1.076 0.755 0.025 0.448 RESID 48 (I): -2.376 -0.215 -1.291 0.658 0.506 0.378 RESID 49 (E): -2.566 0.037 0.589 -0.042 -0.210 -0.386 RESID 50 (Y): -1.402 -0.433 0.292 2.975 -0.848 -0.227 RESID 51 (F): 1.172 0.309 0.755 -1.285 -0.265 0.910 RESID 52 (L): -0.119 0.143 1.215 -0.075 0.753 0.297 RESID 53 (R): 0.240 -0.033 0.572 -0.098 1.515 -0.133 RESID 54 (A): -0.575 -0.177 -1.554 -0.517 -0.730 0.587 RESID 55 (K): -1.431 -0.582 -1.961 1.601 0.077 0.494 RESID 56 (K): -3.419 0.037 0.975 0.082 -0.027 -0.112 RESID 57 (V): 1.060 0.090 0.228 -0.361 -0.050 -0.272 RESID 58 (F): 0.179 0.453 1.416 -1.808 -0.197 0.535 RESID 59 (D): 0.241 0.063 1.712 -0.128 -1.211 1.087 RESID 60 (A): 2.970 0.104 0.188 0.536 -0.553 0.061 RESID 61 (E): -0.696 0.147 -0.075 -1.453 -0.139 0.211 RESID 62 (H): 1.702 -0.078 -0.206 -0.217 -1.333 0.475 RESID 63 (D): -1.658 0.083 -0.449 -1.567 -0.997 0.360 RESID 64 (T): -1.649 -0.228 1.064 -0.100 -0.708 -0.341 RESID 65 (D): 1.043 -0.022 -0.175 -0.502 0.936 0.409 RESID 66 (G): 3.032 ----- 0.721 0.328 ----- -0.151 RESID 67 (A): -2.141 -0.231 -0.269 1.442 0.066 0.345 RESID 68 (R): 0.335 -0.030 0.753 0.009 -0.305 -0.233 RESID 69 (R): 0.384 -0.051 1.162 0.053 -0.717 0.055 RESID 70 (A): 0.707 -0.402 -0.977 0.864 -1.246 0.235 RESID 71 (A): -1.888 0.018 1.246 0.104 -0.038 0.755 RESID 72 (K): 2.166 0.122 0.510 -0.036 -0.595 0.122 RESID 73 (S): 1.505 -0.024 0.206 1.285 -1.623 0.437 RESID 74 (L): 1.251 0.152 -1.315 0.583 0.269 0.521 RESID 75 (S): -1.082 -0.015 0.734 0.225 0.242 0.215 RESID 76 (E): -0.450 -0.089 0.269 0.321 0.419 0.171 RESID 77 (A): 0.848 0.016 0.274 0.527 -0.408 0.630 RESID 78 (Y): -1.171 0.222 0.355 0.196 0.264 0.500 RESID 79 (Q): -1.726 0.203 0.342 -0.786 0.275 -0.348 RESID 80 (K): 2.365 0.071 -0.726 -0.740 0.064 0.100 RESID 81 (V): -2.125 0.245 -0.582 -1.980 0.612 0.409 RESID 82 (E): 3.538 -0.003 0.625 0.940 0.173 0.541 RESID 83 (G): 0.366 ----- 0.338 0.629 ----- 0.359 RESID 84 (S): -1.325 0.158 -0.539 0.446 1.266 0.291 RESID 85 (G): -0.352 ----- -0.400 0.113 ----- 0.132 RESID 86 (D): -0.346 -0.073 1.136 0.503 -0.564 0.239 RESID 87 (K): -2.419 -0.237 0.182 0.675 -0.842 0.017 RESID 88 (G): -1.028 ----- 0.411 0.685 ----- 0.416 RESID 89 (K): 4.248 0.699 1.525 0.140 2.154 -0.250 RESID 90 (I): 1.127 0.218 0.375 0.095 2.277 0.405 RESID 91 (F): -4.045 0.103 -0.686 0.305 0.778 0.568 RESID 92 (Q): -2.188 0.016 0.139 -0.490 0.145 -0.330 RESID 93 (K): 0.280 0.043 -0.400 -0.680 0.725 -0.008 RESID 94 (E): 1.506 0.160 0.895 -0.188 0.214 -0.027 RESID 95 (G): 2.495 ----- 0.792 0.265 ----- 0.203 RESID 96 (E): -2.672 0.245 -0.101 -1.105 0.956 -0.389 RESID 97 (S): 0.408 0.276 0.859 -0.724 0.144 -0.119 RESID 98 (I): -1.525 -0.281 0.343 0.130 -0.426 -0.022 RESID 99 (L): 3.408 0.339 -0.549 -0.490 0.471 -0.208 DATA CS_STAT_INFO N RMS: 1.763 ppm Count: 94 Average Difference: -0.051 +/- 1.771 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 108 Average Difference: -0.003 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 95 Average Difference: -0.138 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 0.795 ppm Count: 98 Average Difference: -0.049 +/- 0.797 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 88 Average Difference: 0.012 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 96 Average Difference: -0.220 +/- 0.377 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 174.087 -0.196 RESID 2 (G): CA 44.831 44.831 44.808 0.023 RESID 3 (S): N 117.545 117.545 121.254 -3.709 RESID 3 (S): HA 4.799 4.799 4.660 0.139 RESID 3 (S): C 173.162 173.162 174.329 -1.167 RESID 3 (S): CA 56.530 56.530 56.735 -0.205 RESID 3 (S): CB 63.002 63.002 63.821 -0.819 RESID 3 (S): H 8.428 8.428 7.909 0.519 RESID 4 (P): HA 4.644 4.644 4.621 0.023 RESID 4 (P): C 178.093 178.093 178.430 -0.337 RESID 4 (P): CA 65.378 65.378 65.536 -0.158 RESID 4 (P): CB 31.965 31.965 31.810 0.155 RESID 5 (D): N 115.270 115.270 117.734 -2.464 RESID 5 (D): HA 4.353 4.353 4.271 0.082 RESID 5 (D): C 178.915 178.915 178.469 0.446 RESID 5 (D): CA 56.796 56.796 58.301 -1.505 RESID 5 (D): CB 40.690 40.690 40.116 0.574 RESID 5 (D): H 8.233 8.233 8.771 -0.538 RESID 6 (E): N 121.390 121.390 119.345 2.045 RESID 6 (E): HA 4.027 4.027 3.934 0.093 RESID 6 (E): C 178.836 178.836 178.834 0.002 RESID 6 (E): CA 58.594 58.594 59.166 -0.572 RESID 6 (E): CB 29.641 29.641 29.341 0.300 RESID 6 (E): H 7.770 7.770 7.833 -0.063 RESID 7 (N): N 119.966 119.966 118.400 1.566 RESID 7 (N): HA 4.155 4.155 4.132 0.023 RESID 7 (N): C 176.723 176.723 177.275 -0.552 RESID 7 (N): CA 55.007 55.007 55.447 -0.440 RESID 7 (N): CB 36.627 36.627 37.987 -1.360 RESID 7 (N): H 8.378 8.378 7.941 0.437 RESID 8 (I): N 119.915 119.915 121.281 -1.366 RESID 8 (I): HA 3.608 3.608 3.613 -0.005 RESID 8 (I): CA 66.495 66.495 65.761 0.734 RESID 8 (I): CB 37.558 37.558 37.634 -0.076 RESID 8 (I): H 8.626 8.626 8.216 0.411 RESID 9 (A): N 121.268 121.268 120.991 0.277 RESID 9 (A): HA 4.235 4.235 3.938 0.297 RESID 9 (A): C 180.624 180.624 179.162 1.462 RESID 9 (A): CA 54.922 54.922 55.258 -0.336 RESID 9 (A): CB 17.710 17.710 17.899 -0.190 RESID 9 (A): H 7.597 7.597 8.007 -0.410 RESID 10 (K): N 118.798 118.798 119.242 -0.444 RESID 10 (K): HA 4.011 4.011 4.002 0.009 RESID 10 (K): C 180.034 180.034 178.972 1.062 RESID 10 (K): CA 59.264 59.264 59.091 0.173 RESID 10 (K): CB 31.744 31.744 32.208 -0.464 RESID 10 (K): H 7.569 7.569 7.367 0.202 RESID 11 (F): N 121.394 121.394 117.717 3.677 RESID 11 (F): HA 4.728 4.728 4.456 0.272 RESID 11 (F): C 178.445 178.445 178.507 -0.062 RESID 11 (F): CA 59.549 59.549 59.056 0.493 RESID 11 (F): CB 39.001 39.001 38.062 0.939 RESID 11 (F): H 8.347 8.347 8.043 0.304 RESID 12 (E): N 121.864 121.864 120.455 1.409 RESID 12 (E): HA 4.127 4.127 4.149 -0.022 RESID 12 (E): C 179.600 179.600 179.123 0.477 RESID 12 (E): CA 59.803 59.803 59.814 -0.011 RESID 12 (E): CB 29.488 29.488 28.999 0.489 RESID 12 (E): H 9.184 9.184 8.493 0.691 RESID 13 (K): N 120.472 120.472 119.617 0.855 RESID 13 (K): HA 4.127 4.127 4.118 0.009 RESID 13 (K): C 179.120 179.120 179.045 0.075 RESID 13 (K): CA 59.308 59.308 59.317 -0.009 RESID 13 (K): CB 32.147 32.147 32.276 -0.130 RESID 13 (K): H 7.800 7.800 7.744 0.056 RESID 14 (A): N 122.753 122.753 121.687 1.066 RESID 14 (A): HA 4.205 4.205 4.201 0.004 RESID 14 (A): C 180.640 180.640 179.693 0.947 RESID 14 (A): CA 54.756 54.756 54.905 -0.149 RESID 14 (A): CB 17.913 17.913 18.305 -0.392 RESID 14 (A): H 8.001 8.001 7.938 0.063 RESID 15 (Y): HA 3.850 3.850 4.219 -0.369 RESID 15 (Y): C 175.898 175.898 177.651 -1.753 RESID 15 (Y): CA 62.008 62.008 61.352 0.656 RESID 15 (Y): CB 37.756 37.756 38.671 -0.915 RESID 15 (Y): H 8.906 8.906 8.036 0.870 RESID 16 (K): N 119.082 119.082 117.714 1.368 RESID 16 (K): HA 3.985 3.985 3.879 0.106 RESID 16 (K): C 179.068 179.068 178.837 0.231 RESID 16 (K): CA 58.622 58.622 59.745 -1.123 RESID 16 (K): CB 32.131 32.131 32.317 -0.186 RESID 16 (K): H 8.059 8.059 8.299 -0.240 RESID 17 (K): N 119.708 119.708 119.822 -0.114 RESID 17 (K): HA 4.142 4.142 4.140 0.002 RESID 17 (K): CA 57.951 57.951 58.538 -0.587 RESID 17 (K): CB 31.802 31.802 32.458 -0.656 RESID 17 (K): H 7.900 7.900 7.764 0.136 RESID 18 (A): N 120.860 120.860 122.050 -1.190 RESID 18 (A): HA 4.329 4.329 4.017 0.312 RESID 18 (A): C 179.572 179.572 179.254 0.318 RESID 18 (A): CA 54.110 54.110 55.295 -1.185 RESID 18 (A): CB 18.782 18.782 18.078 0.704 RESID 18 (A): H 7.854 7.854 7.821 0.033 RESID 19 (E): N 120.904 120.904 118.416 2.488 RESID 19 (E): HA 4.240 4.240 3.891 0.349 RESID 19 (E): C 180.268 180.268 178.758 1.510 RESID 19 (E): CA 59.147 59.147 58.466 0.681 RESID 19 (E): CB 29.889 29.889 29.467 0.422 RESID 19 (E): H 8.690 8.690 8.053 0.637 RESID 20 (E): N 120.868 120.868 119.714 1.154 RESID 20 (E): HA 4.024 4.024 4.085 -0.061 RESID 20 (E): C 177.975 177.975 178.118 -0.143 RESID 20 (E): CA 58.935 58.935 58.705 0.230 RESID 20 (E): CB 29.549 29.549 29.651 -0.103 RESID 20 (E): H 7.898 7.898 7.678 0.220 RESID 21 (L): N 116.701 116.701 116.730 -0.029 RESID 21 (L): HA 4.351 4.351 4.261 0.090 RESID 21 (L): C 176.199 176.199 176.110 0.089 RESID 21 (L): CA 54.158 54.158 54.810 -0.652 RESID 21 (L): CB 41.776 41.776 42.352 -0.576 RESID 21 (L): H 7.393 7.393 7.450 -0.057 RESID 22 (N): N 118.557 118.557 112.964 5.593 RESID 22 (N): HA 4.278 4.278 4.378 -0.100 RESID 22 (N): C 174.436 174.436 174.537 -0.101 RESID 22 (N): CA 54.104 54.104 54.160 -0.056 RESID 22 (N): CB 37.364 37.364 36.563 0.801 RESID 22 (N): H 7.994 7.994 7.518 0.476 RESID 23 (Q): N 118.344 118.344 118.761 -0.417 RESID 23 (Q): HA 4.557 4.557 4.388 0.169 RESID 23 (Q): C 176.685 176.685 176.467 0.218 RESID 23 (Q): CA 53.983 53.983 54.964 -0.981 RESID 23 (Q): CB 27.770 27.770 27.052 0.718 RESID 23 (Q): H 8.378 8.378 7.829 0.549 RESID 24 (G): N 113.071 113.071 114.232 -1.161 RESID 24 (G): C 175.286 175.286 175.386 -0.100 RESID 24 (G): CA 47.823 47.823 47.168 0.655 RESID 24 (G): H 8.468 8.468 8.599 -0.131 RESID 25 (E): N 120.717 120.717 121.951 -1.234 RESID 25 (E): HA 4.124 4.124 4.040 0.084 RESID 25 (E): C 176.495 176.495 178.741 -2.246 RESID 25 (E): CA 59.621 59.621 59.618 0.003 RESID 25 (E): CB 28.636 28.636 29.535 -0.898 RESID 25 (E): H 9.067 9.067 8.043 1.024 RESID 26 (L): HA 4.222 4.222 4.134 0.088 RESID 26 (L): C 180.590 180.590 179.552 1.038 RESID 26 (L): CA 56.882 56.882 57.615 -0.733 RESID 26 (L): CB 41.231 41.231 41.821 -0.590 RESID 26 (L): H 7.165 7.165 8.108 -0.943 RESID 27 (M): N 121.053 121.053 118.094 2.959 RESID 27 (M): HA 3.932 3.932 4.248 -0.316 RESID 27 (M): CA 59.980 59.980 59.834 0.146 RESID 27 (M): CB 34.537 34.537 32.425 2.112 RESID 27 (M): H 8.203 8.203 7.788 0.415 RESID 28 (G): N 106.038 106.038 107.172 -1.134 RESID 28 (G): C 174.900 174.900 175.735 -0.835 RESID 28 (G): CA 47.672 47.672 46.489 1.183 RESID 28 (G): H 8.527 8.527 8.394 0.133 RESID 29 (R): N 120.201 120.201 122.282 -2.081 RESID 29 (R): HA 4.195 4.195 4.190 0.005 RESID 29 (R): C 178.065 178.065 178.504 -0.439 RESID 29 (R): CA 59.974 59.974 59.499 0.475 RESID 29 (R): CB 30.416 30.416 30.190 0.226 RESID 29 (R): H 8.224 8.224 8.297 -0.073 RESID 30 (A): N 121.394 121.394 122.800 -1.406 RESID 30 (A): HA 4.197 4.197 4.102 0.095 RESID 30 (A): C 179.433 179.433 179.790 -0.357 RESID 30 (A): CA 55.838 55.838 55.102 0.736 RESID 30 (A): CB 18.269 18.269 18.352 -0.083 RESID 30 (A): H 7.876 7.876 7.735 0.141 RESID 31 (L): N 116.122 116.122 118.288 -2.166 RESID 31 (L): HA 4.003 4.003 3.906 0.097 RESID 31 (L): C 178.416 178.416 179.272 -0.856 RESID 31 (L): CA 57.921 57.921 57.775 0.146 RESID 31 (L): CB 42.463 42.463 41.864 0.599 RESID 31 (L): H 8.084 8.084 8.007 0.077 RESID 32 (Y): N 119.225 119.225 120.240 -1.015 RESID 32 (Y): HA 4.063 4.063 4.321 -0.258 RESID 32 (Y): C 176.310 176.310 177.888 -1.578 RESID 32 (Y): CA 61.992 61.992 61.756 0.236 RESID 32 (Y): CB 38.659 38.659 38.532 0.127 RESID 32 (Y): H 8.562 8.562 8.322 0.240 RESID 33 (N): N 116.880 116.880 116.974 -0.094 RESID 33 (N): HA 4.068 4.068 4.203 -0.135 RESID 33 (N): C 178.353 178.353 177.611 0.742 RESID 33 (N): CA 55.858 55.858 56.323 -0.465 RESID 33 (N): CB 35.968 35.968 37.979 -2.011 RESID 33 (N): H 8.213 8.213 7.958 0.255 RESID 34 (I): N 121.401 121.401 120.551 0.850 RESID 34 (I): HA 3.300 3.300 3.772 -0.472 RESID 34 (I): C 177.867 177.867 177.555 0.312 RESID 34 (I): CA 66.528 66.528 65.320 1.208 RESID 34 (I): CB 37.839 37.839 37.230 0.610 RESID 34 (I): H 8.087 8.087 8.057 0.030 RESID 35 (G): N 107.275 107.275 108.011 -0.736 RESID 35 (G): C 175.048 175.048 175.732 -0.684 RESID 35 (G): CA 48.547 48.547 46.878 1.669 RESID 35 (G): H 7.922 7.922 7.936 -0.014 RESID 36 (L): N 120.414 120.414 121.345 -0.931 RESID 36 (L): HA 4.048 4.048 4.067 -0.019 RESID 36 (L): C 180.804 180.804 179.026 1.778 RESID 36 (L): CA 58.063 58.063 57.367 0.696 RESID 36 (L): CB 41.701 41.701 41.491 0.210 RESID 36 (L): H 8.177 8.177 7.637 0.540 RESID 37 (E): N 120.083 120.083 119.205 0.878 RESID 37 (E): HA 4.075 4.075 4.111 -0.036 RESID 37 (E): C 179.517 179.517 179.283 0.234 RESID 37 (E): CA 58.603 58.603 58.842 -0.239 RESID 37 (E): CB 29.799 29.799 28.869 0.930 RESID 37 (E): H 7.750 7.750 7.718 0.032 RESID 38 (K): N 118.263 118.263 118.592 -0.329 RESID 38 (K): HA 3.862 3.862 3.959 -0.097 RESID 38 (K): C 179.253 179.253 178.558 0.695 RESID 38 (K): CA 57.937 57.937 58.679 -0.742 RESID 38 (K): CB 30.769 30.769 31.817 -1.048 RESID 38 (K): H 8.550 8.550 7.888 0.662 RESID 39 (N): N 118.329 118.329 117.616 0.713 RESID 39 (N): HA 4.193 4.193 4.497 -0.304 RESID 39 (N): C 179.428 179.428 178.112 1.316 RESID 39 (N): CA 56.177 56.177 55.941 0.236 RESID 39 (N): CB 38.478 38.478 38.552 -0.074 RESID 39 (N): H 8.294 8.294 8.131 0.163 RESID 40 (K): N 121.176 121.176 119.728 1.448 RESID 40 (K): HA 4.047 4.047 4.160 -0.113 RESID 40 (K): C 178.229 178.229 177.956 0.273 RESID 40 (K): CA 59.471 59.471 58.922 0.549 RESID 40 (K): CB 32.427 32.427 32.027 0.400 RESID 40 (K): H 7.912 7.912 7.861 0.051 RESID 41 (M): N 114.548 114.548 117.089 -2.541 RESID 41 (M): HA 4.512 4.512 4.445 0.067 RESID 41 (M): C 175.915 175.915 176.683 -0.768 RESID 41 (M): CA 55.529 55.529 55.782 -0.253 RESID 41 (M): CB 34.022 34.022 32.741 1.281 RESID 41 (M): H 7.389 7.389 7.555 -0.166 RESID 42 (G): N 107.409 107.409 107.163 0.246 RESID 42 (G): C 175.041 175.041 174.777 0.264 RESID 42 (G): CA 45.335 45.335 45.181 0.154 RESID 42 (G): H 7.929 7.929 7.791 0.138 RESID 43 (K): N 124.326 124.326 122.684 1.642 RESID 43 (K): HA 4.684 4.684 4.390 0.294 RESID 43 (K): C 176.514 176.514 176.514 0.000 RESID 43 (K): CA 53.791 53.791 54.904 -1.113 RESID 43 (K): CB 30.065 30.065 30.863 -0.797 RESID 43 (K): H 8.040 8.040 8.061 -0.021 RESID 44 (V): N 121.020 121.020 121.430 -0.410 RESID 44 (V): HA 3.580 3.580 3.622 -0.042 RESID 44 (V): C 177.096 177.096 177.384 -0.288 RESID 44 (V): CA 66.166 66.166 66.467 -0.301 RESID 44 (V): CB 31.869 31.869 31.899 -0.030 RESID 44 (V): H 7.439 7.439 7.808 -0.369 RESID 45 (K): N 119.164 119.164 119.453 -0.289 RESID 45 (K): HA 3.950 3.950 3.925 0.025 RESID 45 (K): C 179.726 179.726 178.857 0.869 RESID 45 (K): CA 60.153 60.153 59.751 0.402 RESID 45 (K): CB 31.446 31.446 31.374 0.072 RESID 45 (K): H 8.427 8.427 8.740 -0.313 RESID 46 (E): N 118.446 118.446 119.039 -0.593 RESID 46 (E): HA 4.092 4.092 4.328 -0.236 RESID 46 (E): C 178.490 178.490 178.725 -0.235 RESID 46 (E): CA 59.327 59.327 59.098 0.229 RESID 46 (E): CB 29.764 29.764 29.597 0.167 RESID 46 (E): H 7.867 7.867 7.822 0.045 RESID 47 (A): N 122.279 122.279 123.307 -1.028 RESID 47 (A): HA 3.513 3.513 3.647 -0.134 RESID 47 (A): C 178.065 178.065 178.941 -0.876 RESID 47 (A): CA 55.905 55.905 54.999 0.906 RESID 47 (A): CB 18.256 18.256 18.138 0.118 RESID 47 (A): H 8.315 8.315 7.733 0.582 RESID 48 (I): N 115.863 115.863 118.244 -2.381 RESID 48 (I): HA 3.401 3.401 3.416 -0.015 RESID 48 (I): C 176.808 176.808 177.980 -1.172 RESID 48 (I): CA 66.282 66.282 65.597 0.685 RESID 48 (I): CB 38.375 38.375 37.642 0.733 RESID 48 (I): H 8.077 8.077 7.965 0.112 RESID 49 (E): N 116.853 116.853 119.300 -2.447 RESID 49 (E): HA 3.920 3.920 3.802 0.118 RESID 49 (E): C 179.914 179.914 179.111 0.803 RESID 49 (E): CA 59.535 59.535 59.812 -0.277 RESID 49 (E): CB 28.995 28.995 29.289 -0.294 RESID 49 (E): H 7.175 7.175 7.584 -0.409 RESID 50 (Y): N 117.578 117.578 118.797 -1.219 RESID 50 (Y): HA 3.774 3.774 4.152 -0.378 RESID 50 (Y): C 178.462 178.462 178.373 0.089 RESID 50 (Y): CA 64.368 64.368 61.483 2.885 RESID 50 (Y): CB 37.345 37.345 38.145 -0.800 RESID 50 (Y): H 7.676 7.676 7.784 -0.108 RESID 51 (F): N 119.480 119.480 117.825 1.655 RESID 51 (F): HA 4.711 4.711 4.499 0.212 RESID 51 (F): C 178.720 178.720 178.080 0.640 RESID 51 (F): CA 58.958 58.958 59.584 -0.626 RESID 51 (F): CB 37.771 37.771 37.987 -0.216 RESID 51 (F): H 9.013 9.013 8.131 0.882 RESID 52 (L): N 120.365 120.365 121.210 -0.845 RESID 52 (L): HA 4.093 4.093 3.930 0.163 RESID 52 (L): C 180.229 180.229 179.038 1.191 RESID 52 (L): CA 58.252 58.252 58.533 -0.281 RESID 52 (L): CB 42.160 42.160 41.502 0.658 RESID 52 (L): H 8.906 8.906 8.507 0.399 RESID 53 (R): N 119.294 119.294 118.773 0.521 RESID 53 (R): HA 3.929 3.929 3.979 -0.050 RESID 53 (R): C 179.087 179.087 178.546 0.541 RESID 53 (R): CA 59.580 59.580 59.685 -0.105 RESID 53 (R): CB 31.418 31.418 29.889 1.529 RESID 53 (R): H 7.846 7.846 8.346 -0.500 RESID 54 (A): N 121.351 121.351 122.111 -0.760 RESID 54 (A): HA 3.693 3.693 3.878 -0.185 RESID 54 (A): C 177.631 177.631 179.005 -1.374 RESID 54 (A): CA 55.115 55.115 55.407 -0.292 RESID 54 (A): CB 17.612 17.612 18.433 -0.821 RESID 54 (A): H 8.892 8.892 8.278 0.614 RESID 55 (K): N 117.135 117.135 118.759 -1.624 RESID 55 (K): HA 3.835 3.835 4.289 -0.454 RESID 55 (K): C 176.970 176.970 178.550 -1.580 RESID 55 (K): CA 60.725 60.725 59.518 1.207 RESID 55 (K): CB 32.602 32.602 32.448 0.154 RESID 55 (K): H 8.626 8.626 8.017 0.609 RESID 56 (K): N 116.695 116.695 119.981 -3.286 RESID 56 (K): HA 4.171 4.171 4.224 -0.053 RESID 56 (K): C 180.037 180.037 179.152 0.885 RESID 56 (K): CA 59.606 59.606 59.385 0.221 RESID 56 (K): CB 32.349 32.349 32.335 0.014 RESID 56 (K): H 7.652 7.652 8.006 -0.354 RESID 57 (V): N 120.809 120.809 118.632 2.177 RESID 57 (V): HA 3.753 3.753 3.744 0.009 RESID 57 (V): C 178.174 178.174 178.197 -0.023 RESID 57 (V): CA 66.226 66.226 65.805 0.421 RESID 57 (V): CB 31.424 31.424 31.000 0.424 RESID 57 (V): H 7.583 7.583 7.819 -0.236 RESID 58 (F): N 118.864 118.864 119.454 -0.590 RESID 58 (F): HA 4.521 4.521 4.188 0.333 RESID 58 (F): C 179.187 179.187 177.754 1.433 RESID 58 (F): CA 59.849 59.849 61.366 -1.517 RESID 58 (F): CB 37.753 37.753 37.740 0.013 RESID 58 (F): H 8.871 8.871 8.043 0.828 RESID 59 (D): N 119.714 119.714 119.579 0.135 RESID 59 (D): HA 4.444 4.444 4.426 0.018 RESID 59 (D): C 180.066 180.066 178.364 1.702 RESID 59 (D): CA 57.201 57.201 57.350 -0.149 RESID 59 (D): CB 39.713 39.713 40.324 -0.611 RESID 59 (D): H 9.157 9.157 8.461 0.696 RESID 60 (A): N 124.290 124.290 120.960 3.330 RESID 60 (A): HA 4.087 4.087 4.150 -0.063 RESID 60 (A): C 179.389 179.389 178.663 0.726 RESID 60 (A): CA 54.760 54.760 54.094 0.666 RESID 60 (A): CB 18.025 18.025 18.691 -0.666 RESID 60 (A): H 7.742 7.742 7.381 0.361 RESID 61 (E): N 114.493 114.493 115.103 -0.610 RESID 61 (E): HA 4.259 4.259 4.344 -0.085 RESID 61 (E): C 175.970 175.970 176.755 -0.785 RESID 61 (E): CA 55.049 55.049 56.353 -1.304 RESID 61 (E): CB 29.724 29.724 29.904 -0.179 RESID 61 (E): H 7.908 7.908 7.742 0.167 RESID 62 (H): N 115.130 115.130 113.649 1.481 RESID 62 (H): HA 4.264 4.264 4.241 0.023 RESID 62 (H): C 173.916 173.916 174.022 -0.106 RESID 62 (H): CA 56.531 56.531 57.078 -0.547 RESID 62 (H): CB 26.039 26.039 27.531 -1.492 RESID 62 (H): H 7.830 7.830 7.585 0.245 RESID 63 (D): N 118.507 118.507 120.177 -1.670 RESID 63 (D): HA 4.854 4.854 4.853 0.001 RESID 63 (D): C 176.143 176.143 176.229 -0.086 RESID 63 (D): CA 52.127 52.127 53.574 -1.447 RESID 63 (D): CB 40.068 40.068 41.113 -1.045 RESID 63 (D): H 8.521 8.521 8.197 0.324 RESID 64 (T): N 119.037 119.037 120.284 -1.247 RESID 64 (T): HA 3.869 3.869 3.936 -0.067 RESID 64 (T): C 176.814 176.814 175.559 1.255 RESID 64 (T): CA 65.198 65.198 65.914 -0.716 RESID 64 (T): CB 68.315 68.315 68.984 -0.669 RESID 64 (T): H 7.907 7.907 8.233 -0.326 RESID 65 (D): N 122.892 122.892 121.287 1.605 RESID 65 (D): HA 4.287 4.287 4.321 -0.034 RESID 65 (D): C 178.326 178.326 178.094 0.232 RESID 65 (D): CA 57.350 57.350 56.816 0.534 RESID 65 (D): CB 41.121 41.121 40.380 0.741 RESID 65 (D): H 8.375 8.375 8.092 0.283 RESID 66 (G): N 109.334 109.334 106.728 2.606 RESID 66 (G): C 175.861 175.861 175.432 0.429 RESID 66 (G): CA 46.136 46.136 46.164 -0.028 RESID 66 (G): H 8.234 8.234 8.195 0.039 RESID 67 (A): N 122.888 122.888 124.979 -2.091 RESID 67 (A): HA 3.892 3.892 4.010 -0.118 RESID 67 (A): C 179.384 179.384 179.463 -0.079 RESID 67 (A): CA 55.960 55.960 54.710 1.250 RESID 67 (A): CB 18.611 18.611 18.543 0.068 RESID 67 (A): H 7.949 7.949 7.665 0.284 RESID 68 (R): N 118.221 118.221 117.843 0.378 RESID 68 (R): HA 3.993 3.993 3.996 -0.003 RESID 68 (R): C 179.355 179.355 178.662 0.693 RESID 68 (R): CA 59.234 59.234 59.236 -0.001 RESID 68 (R): CB 29.799 29.799 30.102 -0.303 RESID 68 (R): H 7.917 7.917 8.059 -0.142 RESID 69 (R): N 120.551 120.551 120.193 0.358 RESID 69 (R): HA 3.923 3.923 3.975 -0.052 RESID 69 (R): C 179.120 179.120 178.234 0.886 RESID 69 (R): CA 59.310 59.310 59.217 0.093 RESID 69 (R): CB 29.189 29.189 29.864 -0.675 RESID 69 (R): H 7.749 7.749 8.018 -0.269 RESID 70 (A): N 121.098 121.098 120.875 0.223 RESID 70 (A): HA 4.016 4.016 4.358 -0.342 RESID 70 (A): C 178.438 178.438 179.293 -0.855 RESID 70 (A): CA 55.536 55.536 54.558 0.978 RESID 70 (A): CB 17.216 17.216 18.358 -1.142 RESID 70 (A): H 8.245 8.245 7.832 0.413 RESID 71 (A): N 119.333 119.333 121.548 -2.215 RESID 71 (A): HA 4.047 4.047 4.166 -0.119 RESID 71 (A): C 180.219 180.219 179.329 0.890 RESID 71 (A): CA 55.083 55.083 55.068 0.015 RESID 71 (A): CB 18.198 18.198 18.360 -0.162 RESID 71 (A): H 8.565 8.565 8.021 0.544 RESID 72 (K): N 121.188 121.188 119.338 1.850 RESID 72 (K): HA 4.107 4.107 4.109 -0.002 RESID 72 (K): C 179.155 179.155 178.610 0.545 RESID 72 (K): CA 59.271 59.271 59.177 0.094 RESID 72 (K): CB 31.786 31.786 32.483 -0.697 RESID 72 (K): H 8.108 8.108 8.234 -0.126 RESID 73 (S): N 116.976 116.976 115.645 1.331 RESID 73 (S): HA 3.957 3.957 4.067 -0.110 RESID 73 (S): C 176.394 176.394 176.400 -0.006 RESID 73 (S): CA 62.753 62.753 61.393 1.360 RESID 73 (S): CB 60.718 60.718 62.560 -1.842 RESID 73 (S): H 8.057 8.057 7.601 0.456 RESID 74 (L): N 123.741 123.741 121.584 2.157 RESID 74 (L): HA 3.831 3.831 3.918 -0.087 RESID 74 (L): C 176.704 176.704 178.467 -1.763 RESID 74 (L): CA 58.545 58.545 58.013 0.532 RESID 74 (L): CB 41.862 41.862 41.877 -0.015 RESID 74 (L): H 8.341 8.341 7.949 0.392 RESID 75 (S): N 113.508 113.508 115.065 -1.557 RESID 75 (S): HA 4.277 4.277 4.307 -0.030 RESID 75 (S): C 177.668 177.668 176.812 0.856 RESID 75 (S): CA 61.926 61.926 62.198 -0.272 RESID 75 (S): CB 62.702 62.702 62.666 0.036 RESID 75 (S): H 8.055 8.055 7.994 0.061 RESID 76 (E): N 119.999 119.999 120.607 -0.608 RESID 76 (E): HA 4.041 4.041 4.118 -0.077 RESID 76 (E): C 178.836 178.836 178.793 0.043 RESID 76 (E): CA 58.928 58.928 58.734 0.194 RESID 76 (E): CB 29.684 29.684 29.123 0.561 RESID 76 (E): H 7.874 7.874 7.703 0.171 RESID 77 (A): N 123.551 123.551 122.008 1.543 RESID 77 (A): HA 4.242 4.242 4.190 0.052 RESID 77 (A): C 180.005 180.005 179.891 0.114 RESID 77 (A): CA 55.031 55.031 54.659 0.372 RESID 77 (A): CB 18.237 18.237 18.469 -0.232 RESID 77 (A): H 8.043 8.043 7.681 0.362 RESID 78 (Y): N 116.371 116.371 117.273 -0.902 RESID 78 (Y): HA 4.418 4.418 4.296 0.122 RESID 78 (Y): C 178.901 178.901 178.568 0.333 RESID 78 (Y): CA 60.302 60.302 60.099 0.203 RESID 78 (Y): CB 37.416 37.416 37.685 -0.269 RESID 78 (Y): H 8.699 8.699 8.307 0.392 RESID 79 (Q): N 116.649 116.649 119.117 -2.468 RESID 79 (Q): HA 4.212 4.212 4.181 0.031 RESID 79 (Q): C 177.778 177.778 177.005 0.773 RESID 79 (Q): CA 57.922 57.922 58.469 -0.547 RESID 79 (Q): CB 28.659 28.659 28.543 0.116 RESID 79 (Q): H 7.667 7.667 7.891 -0.224 RESID 80 (K): N 118.855 118.855 117.754 1.101 RESID 80 (K): HA 4.293 4.293 4.206 0.087 RESID 80 (K): C 178.038 178.038 177.263 0.775 RESID 80 (K): CA 57.474 57.474 58.593 -1.119 RESID 80 (K): CB 32.816 32.816 32.814 0.002 RESID 80 (K): H 7.766 7.766 7.591 0.175 RESID 81 (V): N 117.863 117.863 117.240 0.623 RESID 81 (V): HA 4.076 4.076 4.033 0.043 RESID 81 (V): C 176.805 176.805 176.920 -0.115 RESID 81 (V): CA 63.409 63.409 63.730 -0.321 RESID 81 (V): CB 32.423 32.423 32.929 -0.506 RESID 81 (V): H 7.821 7.821 7.558 0.263 RESID 82 (E): N 122.552 122.552 116.984 5.568 RESID 82 (E): HA 4.277 4.277 4.087 0.190 RESID 82 (E): C 177.559 177.559 177.527 0.032 RESID 82 (E): CA 57.300 57.300 58.282 -0.982 RESID 82 (E): CB 29.927 29.927 27.717 2.210 RESID 82 (E): H 8.329 8.329 8.429 -0.100 RESID 83 (G): N 109.040 109.040 110.715 -1.675 RESID 83 (G): C 174.590 174.590 174.487 0.103 RESID 83 (G): CA 45.530 45.530 46.187 -0.657 RESID 83 (G): H 8.309 8.309 8.108 0.201 RESID 84 (S): N 115.258 115.258 116.955 -1.697 RESID 84 (S): HA 4.495 4.495 4.512 -0.017 RESID 84 (S): C 175.217 175.217 174.192 1.025 RESID 84 (S): CA 58.580 58.580 58.138 0.442 RESID 84 (S): CB 63.827 63.827 64.378 -0.551 RESID 84 (S): H 8.180 8.180 8.137 0.043 RESID 85 (G): N 110.681 110.681 110.497 0.184 RESID 85 (G): C 174.063 174.063 173.129 0.934 RESID 85 (G): CA 45.395 45.395 44.438 0.957 RESID 85 (G): H 8.472 8.472 7.912 0.560 RESID 86 (D): N 120.537 120.537 122.925 -2.388 RESID 86 (D): HA 4.597 4.597 4.511 0.086 RESID 86 (D): C 176.761 176.761 176.130 0.631 RESID 86 (D): CA 54.451 54.451 54.560 -0.109 RESID 86 (D): CB 41.069 41.069 41.149 -0.080 RESID 86 (D): H 8.272 8.272 8.446 -0.174 RESID 87 (K): N 121.608 121.608 126.087 -4.479 RESID 87 (K): HA 4.246 4.246 4.487 -0.241 RESID 87 (K): C 177.342 177.342 175.765 1.577 RESID 87 (K): CA 56.545 56.545 55.894 0.651 RESID 87 (K): CB 32.302 32.302 33.691 -1.389 RESID 87 (K): H 8.344 8.344 8.476 -0.132 RESID 88 (G): N 108.711 108.711 110.401 -1.690 RESID 88 (G): C 174.216 174.216 173.881 0.335 RESID 88 (G): CA 45.339 45.339 44.896 0.443 RESID 88 (G): H 8.449 8.449 8.317 0.132 RESID 89 (K): N 120.508 120.508 125.428 -4.920 RESID 89 (K): HA 4.266 4.266 4.316 -0.050 RESID 89 (K): C 176.464 176.464 177.347 -0.883 RESID 89 (K): CA 56.214 56.214 56.262 -0.048 RESID 89 (K): CB 32.824 32.824 32.106 0.718 RESID 89 (K): H 7.958 7.958 8.612 -0.654 RESID 90 (I): N 121.127 121.127 121.917 -0.790 RESID 90 (I): HA 4.091 4.091 4.296 -0.205 RESID 90 (I): C 175.896 175.896 175.170 0.726 RESID 90 (I): CA 61.022 61.022 60.285 0.737 RESID 90 (I): CB 38.488 38.488 36.634 1.854 RESID 90 (I): H 8.005 8.005 8.182 -0.177 RESID 91 (F): N 123.843 123.843 125.986 -2.143 RESID 91 (F): HA 4.615 4.615 4.395 0.220 RESID 91 (F): C 175.327 175.327 176.079 -0.752 RESID 91 (F): CA 57.565 57.565 58.523 -0.958 RESID 91 (F): CB 39.457 39.457 39.921 -0.464 RESID 91 (F): H 8.283 8.283 7.743 0.540 RESID 92 (Q): N 122.349 122.349 127.155 -4.806 RESID 92 (Q): HA 4.296 4.296 4.049 0.247 RESID 92 (Q): C 175.338 175.338 175.002 0.336 RESID 92 (Q): CA 55.492 55.492 55.010 0.482 RESID 92 (Q): CB 29.708 29.708 27.694 2.014 RESID 92 (Q): H 8.212 8.212 8.084 0.128 RESID 93 (K): N 123.137 123.137 123.151 -0.014 RESID 93 (K): HA 4.250 4.250 4.320 -0.070 RESID 93 (K): C 176.492 176.492 176.105 0.387 RESID 93 (K): CA 56.272 56.272 56.624 -0.352 RESID 93 (K): CB 33.055 33.055 33.016 0.039 RESID 93 (K): H 8.364 8.364 8.380 -0.016 RESID 94 (E): N 122.671 122.671 123.418 -0.747 RESID 94 (E): HA 4.246 4.246 4.375 -0.129 RESID 94 (E): C 177.008 177.008 175.930 1.078 RESID 94 (E): CA 56.848 56.848 55.968 0.880 RESID 94 (E): CB 30.054 30.054 30.719 -0.665 RESID 94 (E): H 8.571 8.571 8.572 -0.001 RESID 95 (G): N 110.337 110.337 111.577 -1.240 RESID 95 (G): C 174.070 174.070 173.731 0.339 RESID 95 (G): CA 45.191 45.191 44.837 0.354 RESID 95 (G): H 8.490 8.490 8.444 0.046 RESID 96 (E): N 120.183 120.183 121.184 -1.001 RESID 96 (E): HA 4.339 4.339 4.411 -0.072 RESID 96 (E): C 176.463 176.463 175.480 0.983 RESID 96 (E): CA 56.204 56.204 56.765 -0.561 RESID 96 (E): CB 30.433 30.433 28.877 1.556 RESID 96 (E): H 8.142 8.142 8.501 -0.359 RESID 97 (S): N 116.979 116.979 119.238 -2.259 RESID 97 (S): HA 4.472 4.472 4.547 -0.075 RESID 97 (S): C 174.162 174.162 173.757 0.405 RESID 97 (S): CA 58.070 58.070 57.898 0.172 RESID 97 (S): CB 63.710 63.710 63.506 0.204 RESID 97 (S): H 8.381 8.381 8.133 0.248 RESID 98 (I): N 122.626 122.626 126.844 -4.218 RESID 98 (I): HA 4.201 4.201 4.123 0.078 RESID 98 (I): C 175.921 175.921 176.458 -0.537 RESID 98 (I): CA 60.947 60.947 61.416 -0.469 RESID 98 (I): CB 38.616 38.616 36.742 1.874 RESID 98 (I): H 8.216 8.216 8.599 -0.383 RESID 99 (L): N 126.765 126.765 128.389 -1.624 RESID 99 (L): HA 4.399 4.399 4.088 0.311 RESID 99 (L): C 176.093 176.093 175.976 0.117 RESID 99 (L): CA 54.853 54.853 55.498 -0.645 RESID 99 (L): CB 42.135 42.135 42.004 0.131 RESID 99 (L): H 8.326 8.326 8.394 -0.068 N HA C CA CB H RESID 3 (S): -3.709 0.139 -1.167 -0.205 -0.819 0.519 RESID 4 (P): ----- 0.023 -0.337 -0.158 0.155 ----- RESID 5 (D): -2.464 0.082 0.446 -1.505 0.574 -0.538 RESID 6 (E): 2.045 0.093 0.002 -0.572 0.300 -0.063 RESID 7 (N): 1.566 0.023 -0.552 -0.440 -1.360 0.437 RESID 8 (I): -1.366 -0.005 ----- 0.734 -0.076 0.411 RESID 9 (A): 0.277 0.297 1.462 -0.336 -0.190 -0.410 RESID 10 (K): -0.444 0.009 1.062 0.173 -0.464 0.202 RESID 11 (F): 3.677 0.272 -0.062 0.493 0.939 0.304 RESID 12 (E): 1.409 -0.022 0.477 -0.011 0.489 0.691 RESID 13 (K): 0.855 0.009 0.075 -0.009 -0.130 0.056 RESID 14 (A): 1.066 0.004 0.947 -0.149 -0.392 0.063 RESID 15 (Y): ----- -0.369 -1.753 0.656 -0.915 0.870 RESID 16 (K): 1.368 0.106 0.231 -1.123 -0.186 -0.240 RESID 17 (K): -0.114 0.002 ----- -0.587 -0.656 0.136 RESID 18 (A): -1.190 0.312 0.318 -1.185 0.704 0.033 RESID 19 (E): 2.488 0.349 1.510 0.681 0.422 0.637 RESID 20 (E): 1.154 -0.061 -0.143 0.230 -0.103 0.220 RESID 21 (L): -0.029 0.090 0.089 -0.652 -0.576 -0.057 RESID 22 (N): 5.593 -0.100 -0.101 -0.056 0.801 0.476 RESID 23 (Q): -0.417 0.169 0.218 -0.981 0.718 0.549 RESID 24 (G): -1.161 ----- -0.100 0.655 ----- -0.131 RESID 25 (E): -1.234 0.084 -2.246 0.003 -0.898 1.024 RESID 26 (L): ----- 0.088 1.038 -0.733 -0.590 -0.943 RESID 27 (M): 2.959 -0.316 ----- 0.146 2.112 0.415 RESID 28 (G): -1.134 ----- -0.835 1.183 ----- 0.133 RESID 29 (R): -2.081 0.005 -0.439 0.475 0.226 -0.073 RESID 30 (A): -1.406 0.095 -0.357 0.736 -0.083 0.141 RESID 31 (L): -2.166 0.097 -0.856 0.146 0.599 0.077 RESID 32 (Y): -1.015 -0.258 -1.578 0.236 0.127 0.240 RESID 33 (N): -0.094 -0.135 0.742 -0.465 -2.011 0.255 RESID 34 (I): 0.850 -0.472 0.312 1.208 0.610 0.030 RESID 35 (G): -0.736 ----- -0.684 1.669 ----- -0.014 RESID 36 (L): -0.931 -0.019 1.778 0.696 0.210 0.540 RESID 37 (E): 0.878 -0.036 0.234 -0.239 0.930 0.032 RESID 38 (K): -0.329 -0.097 0.695 -0.742 -1.048 0.662 RESID 39 (N): 0.713 -0.304 1.316 0.236 -0.074 0.163 RESID 40 (K): 1.448 -0.113 0.273 0.549 0.400 0.051 RESID 41 (M): -2.541 0.067 -0.768 -0.253 1.281 -0.166 RESID 42 (G): 0.246 ----- 0.264 0.154 ----- 0.138 RESID 43 (K): 1.642 0.294 0.000 -1.113 -0.797 -0.021 RESID 44 (V): -0.410 -0.042 -0.288 -0.301 -0.030 -0.369 RESID 45 (K): -0.289 0.025 0.869 0.402 0.072 -0.313 RESID 46 (E): -0.593 -0.236 -0.235 0.229 0.167 0.045 RESID 47 (A): -1.028 -0.134 -0.876 0.906 0.118 0.582 RESID 48 (I): -2.381 -0.015 -1.172 0.685 0.733 0.112 RESID 49 (E): -2.447 0.118 0.803 -0.277 -0.294 -0.409 RESID 50 (Y): -1.219 -0.378 0.089 2.885 -0.800 -0.108 RESID 51 (F): 1.655 0.212 0.640 -0.626 -0.216 0.882 RESID 52 (L): -0.845 0.163 1.191 -0.281 0.658 0.399 RESID 53 (R): 0.521 -0.050 0.541 -0.105 1.529 -0.500 RESID 54 (A): -0.760 -0.185 -1.374 -0.292 -0.821 0.614 RESID 55 (K): -1.624 -0.454 -1.580 1.207 0.154 0.609 RESID 56 (K): -3.286 -0.053 0.885 0.221 0.014 -0.354 RESID 57 (V): 2.177 0.009 -0.023 0.421 0.424 -0.236 RESID 58 (F): -0.590 0.333 1.433 -1.517 0.013 0.828 RESID 59 (D): 0.135 0.018 1.702 -0.149 -0.611 0.696 RESID 60 (A): 3.330 -0.063 0.726 0.666 -0.666 0.361 RESID 61 (E): -0.610 -0.085 -0.785 -1.304 -0.179 0.167 RESID 62 (H): 1.481 0.023 -0.106 -0.547 -1.492 0.245 RESID 63 (D): -1.670 0.001 -0.086 -1.447 -1.045 0.324 RESID 64 (T): -1.247 -0.067 1.255 -0.716 -0.669 -0.326 RESID 65 (D): 1.605 -0.034 0.232 0.534 0.741 0.283 RESID 66 (G): 2.606 ----- 0.429 -0.028 ----- 0.039 RESID 67 (A): -2.091 -0.118 -0.079 1.250 0.068 0.284 RESID 68 (R): 0.378 -0.003 0.693 -0.001 -0.303 -0.142 RESID 69 (R): 0.358 -0.052 0.886 0.093 -0.675 -0.269 RESID 70 (A): 0.223 -0.342 -0.855 0.978 -1.142 0.413 RESID 71 (A): -2.215 -0.119 0.890 0.015 -0.162 0.544 RESID 72 (K): 1.850 -0.002 0.545 0.094 -0.697 -0.126 RESID 73 (S): 1.331 -0.110 -0.006 1.360 -1.842 0.456 RESID 74 (L): 2.157 -0.087 -1.763 0.532 -0.015 0.392 RESID 75 (S): -1.557 -0.030 0.856 -0.272 0.036 0.061 RESID 76 (E): -0.608 -0.077 0.043 0.194 0.561 0.171 RESID 77 (A): 1.543 0.052 0.114 0.372 -0.232 0.362 RESID 78 (Y): -0.902 0.122 0.333 0.203 -0.269 0.392 RESID 79 (Q): -2.468 0.031 0.773 -0.547 0.116 -0.224 RESID 80 (K): 1.101 0.087 0.775 -1.119 0.002 0.175 RESID 81 (V): 0.623 0.043 -0.115 -0.321 -0.506 0.263 RESID 82 (E): 5.568 0.190 0.032 -0.982 2.210 -0.100 RESID 83 (G): -1.675 ----- 0.103 -0.657 ----- 0.201 RESID 84 (S): -1.697 -0.017 1.025 0.442 -0.551 0.043 RESID 85 (G): 0.184 ----- 0.934 0.957 ----- 0.560 RESID 86 (D): -2.388 0.086 0.631 -0.109 -0.080 -0.174 RESID 87 (K): -4.479 -0.241 1.577 0.651 -1.389 -0.132 RESID 88 (G): -1.690 ----- 0.335 0.443 ----- 0.132 RESID 89 (K): -4.920 -0.050 -0.883 -0.048 0.718 -0.654 RESID 90 (I): -0.790 -0.205 0.726 0.737 1.854 -0.177 RESID 91 (F): -2.143 0.220 -0.752 -0.958 -0.464 0.540 RESID 92 (Q): -4.806 0.247 0.336 0.482 2.014 0.128 RESID 93 (K): -0.014 -0.070 0.387 -0.352 0.039 -0.016 RESID 94 (E): -0.747 -0.129 1.078 0.880 -0.665 -0.001 RESID 95 (G): -1.240 ----- 0.339 0.354 ----- 0.046 RESID 96 (E): -1.001 -0.072 0.983 -0.561 1.556 -0.359 RESID 97 (S): -2.259 -0.075 0.405 0.172 0.204 0.248 RESID 98 (I): -4.218 0.078 -0.537 -0.469 1.874 -0.383 RESID 99 (L): -1.624 0.311 0.117 -0.645 0.131 -0.068 DATA CS_STAT_INFO N RMS: 1.991 ppm Count: 94 Average Difference: 0.319 +/- 1.976 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 108 Average Difference: 0.020 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 95 Average Difference: -0.163 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.735 ppm Count: 98 Average Difference: -0.034 +/- 0.738 ppm DATA CS_STAT_INFO CB RMS: 0.835 ppm Count: 88 Average Difference: -0.005 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 96 Average Difference: -0.135 +/- 0.362 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 174.262 -0.371 RESID 2 (G): CA 44.831 44.831 44.735 0.096 RESID 3 (S): N 117.545 117.545 116.941 0.604 RESID 3 (S): HA 4.799 4.799 4.581 0.218 RESID 3 (S): C 173.162 173.162 174.532 -1.370 RESID 3 (S): CA 56.530 56.530 56.164 0.366 RESID 3 (S): CB 63.002 63.002 63.757 -0.755 RESID 3 (S): H 8.428 8.428 7.966 0.462 RESID 4 (P): HA 4.644 4.644 4.461 0.183 RESID 4 (P): C 178.093 178.093 177.697 0.396 RESID 4 (P): CA 65.378 65.378 65.275 0.103 RESID 4 (P): CB 31.965 31.965 31.710 0.255 RESID 5 (D): N 115.270 115.270 116.316 -1.046 RESID 5 (D): HA 4.353 4.353 4.292 0.061 RESID 5 (D): C 178.915 178.915 177.915 1.000 RESID 5 (D): CA 56.796 56.796 57.072 -0.276 RESID 5 (D): CB 40.690 40.690 39.587 1.103 RESID 5 (D): H 8.233 8.233 8.782 -0.549 RESID 6 (E): N 121.390 121.390 119.876 1.514 RESID 6 (E): HA 4.027 4.027 4.038 -0.011 RESID 6 (E): C 178.836 178.836 178.979 -0.143 RESID 6 (E): CA 58.594 58.594 59.158 -0.564 RESID 6 (E): CB 29.641 29.641 29.111 0.530 RESID 6 (E): H 7.770 7.770 8.529 -0.759 RESID 7 (N): N 119.966 119.966 118.712 1.254 RESID 7 (N): HA 4.155 4.155 4.143 0.012 RESID 7 (N): C 176.723 176.723 177.449 -0.726 RESID 7 (N): CA 55.007 55.007 55.570 -0.563 RESID 7 (N): CB 36.627 36.627 37.959 -1.332 RESID 7 (N): H 8.378 8.378 7.809 0.569 RESID 8 (I): N 119.915 119.915 121.058 -1.143 RESID 8 (I): HA 3.608 3.608 3.656 -0.048 RESID 8 (I): CA 66.495 66.495 65.620 0.875 RESID 8 (I): CB 37.558 37.558 37.695 -0.137 RESID 8 (I): H 8.626 8.626 7.927 0.699 RESID 9 (A): N 121.268 121.268 121.556 -0.288 RESID 9 (A): HA 4.235 4.235 4.182 0.053 RESID 9 (A): C 180.624 180.624 179.424 1.200 RESID 9 (A): CA 54.922 54.922 54.779 0.143 RESID 9 (A): CB 17.710 17.710 18.228 -0.518 RESID 9 (A): H 7.597 7.597 7.971 -0.374 RESID 10 (K): N 118.798 118.798 119.175 -0.377 RESID 10 (K): HA 4.011 4.011 3.966 0.045 RESID 10 (K): C 180.034 180.034 178.920 1.114 RESID 10 (K): CA 59.264 59.264 59.196 0.068 RESID 10 (K): CB 31.744 31.744 32.155 -0.411 RESID 10 (K): H 7.569 7.569 7.459 0.110 RESID 11 (F): N 121.394 121.394 117.549 3.845 RESID 11 (F): HA 4.728 4.728 4.366 0.362 RESID 11 (F): C 178.445 178.445 178.563 -0.118 RESID 11 (F): CA 59.549 59.549 59.611 -0.062 RESID 11 (F): CB 39.001 39.001 38.218 0.783 RESID 11 (F): H 8.347 8.347 7.497 0.850 RESID 12 (E): N 121.864 121.864 119.591 2.273 RESID 12 (E): HA 4.127 4.127 4.114 0.013 RESID 12 (E): C 179.600 179.600 178.739 0.861 RESID 12 (E): CA 59.803 59.803 59.258 0.545 RESID 12 (E): CB 29.488 29.488 29.234 0.254 RESID 12 (E): H 9.184 9.184 8.471 0.713 RESID 13 (K): N 120.472 120.472 120.692 -0.220 RESID 13 (K): HA 4.127 4.127 4.123 0.004 RESID 13 (K): C 179.120 179.120 178.684 0.436 RESID 13 (K): CA 59.308 59.308 59.368 -0.060 RESID 13 (K): CB 32.147 32.147 32.508 -0.361 RESID 13 (K): H 7.800 7.800 7.988 -0.188 RESID 14 (A): N 122.753 122.753 120.788 1.965 RESID 14 (A): HA 4.205 4.205 4.178 0.027 RESID 14 (A): C 180.640 180.640 179.726 0.914 RESID 14 (A): CA 54.756 54.756 54.736 0.020 RESID 14 (A): CB 17.913 17.913 18.184 -0.271 RESID 14 (A): H 8.001 8.001 8.092 -0.091 RESID 15 (Y): HA 3.850 3.850 4.121 -0.271 RESID 15 (Y): C 175.898 175.898 177.703 -1.805 RESID 15 (Y): CA 62.008 62.008 62.146 -0.138 RESID 15 (Y): CB 37.756 37.756 38.690 -0.934 RESID 15 (Y): H 8.906 8.906 7.909 0.997 RESID 16 (K): N 119.082 119.082 118.185 0.897 RESID 16 (K): HA 3.985 3.985 3.929 0.056 RESID 16 (K): C 179.068 179.068 178.775 0.293 RESID 16 (K): CA 58.622 58.622 59.925 -1.304 RESID 16 (K): CB 32.131 32.131 32.241 -0.110 RESID 16 (K): H 8.059 8.059 8.149 -0.090 RESID 17 (K): N 119.708 119.708 119.286 0.422 RESID 17 (K): HA 4.142 4.142 4.234 -0.092 RESID 17 (K): CA 57.951 57.951 59.200 -1.249 RESID 17 (K): CB 31.802 31.802 32.510 -0.707 RESID 17 (K): H 7.900 7.900 7.867 0.033 RESID 18 (A): N 120.860 120.860 121.368 -0.508 RESID 18 (A): HA 4.329 4.329 4.028 0.301 RESID 18 (A): C 179.572 179.572 179.109 0.463 RESID 18 (A): CA 54.110 54.110 54.962 -0.852 RESID 18 (A): CB 18.782 18.782 17.938 0.844 RESID 18 (A): H 7.854 7.854 7.725 0.129 RESID 19 (E): N 120.904 120.904 119.088 1.816 RESID 19 (E): HA 4.240 4.240 3.850 0.390 RESID 19 (E): C 180.268 180.268 178.667 1.601 RESID 19 (E): CA 59.147 59.147 59.037 0.110 RESID 19 (E): CB 29.889 29.889 29.759 0.130 RESID 19 (E): H 8.690 8.690 7.891 0.799 RESID 20 (E): N 120.868 120.868 117.832 3.036 RESID 20 (E): HA 4.024 4.024 4.131 -0.107 RESID 20 (E): C 177.975 177.975 178.403 -0.428 RESID 20 (E): CA 58.935 58.935 58.396 0.539 RESID 20 (E): CB 29.549 29.549 29.237 0.312 RESID 20 (E): H 7.898 7.898 7.671 0.227 RESID 21 (L): N 116.701 116.701 118.036 -1.335 RESID 21 (L): HA 4.351 4.351 4.221 0.130 RESID 21 (L): C 176.199 176.199 176.627 -0.428 RESID 21 (L): CA 54.158 54.158 55.079 -0.921 RESID 21 (L): CB 41.776 41.776 42.177 -0.401 RESID 21 (L): H 7.393 7.393 7.424 -0.031 RESID 22 (N): N 118.557 118.557 113.809 4.748 RESID 22 (N): HA 4.278 4.278 4.462 -0.184 RESID 22 (N): C 174.436 174.436 174.409 0.027 RESID 22 (N): CA 54.104 54.104 54.029 0.075 RESID 22 (N): CB 37.364 37.364 37.147 0.217 RESID 22 (N): H 7.994 7.994 7.474 0.520 RESID 23 (Q): N 118.344 118.344 118.844 -0.500 RESID 23 (Q): HA 4.557 4.557 4.555 0.002 RESID 23 (Q): C 176.685 176.685 176.354 0.331 RESID 23 (Q): CA 53.983 53.983 54.856 -0.873 RESID 23 (Q): CB 27.770 27.770 28.842 -1.072 RESID 23 (Q): H 8.378 8.378 7.598 0.780 RESID 24 (G): N 113.071 113.071 113.864 -0.793 RESID 24 (G): C 175.286 175.286 175.147 0.139 RESID 24 (G): CA 47.823 47.823 47.093 0.730 RESID 24 (G): H 8.468 8.468 8.887 -0.419 RESID 25 (E): N 120.717 120.717 121.427 -0.710 RESID 25 (E): HA 4.124 4.124 4.060 0.064 RESID 25 (E): C 176.495 176.495 178.677 -2.182 RESID 25 (E): CA 59.621 59.621 59.321 0.300 RESID 25 (E): CB 28.636 28.636 28.739 -0.103 RESID 25 (E): H 9.067 9.067 8.319 0.748 RESID 26 (L): HA 4.222 4.222 4.151 0.071 RESID 26 (L): C 180.590 180.590 179.189 1.401 RESID 26 (L): CA 56.882 56.882 57.707 -0.825 RESID 26 (L): CB 41.231 41.231 41.716 -0.485 RESID 26 (L): H 7.165 7.165 7.737 -0.572 RESID 27 (M): N 121.053 121.053 117.759 3.294 RESID 27 (M): HA 3.932 3.932 4.092 -0.160 RESID 27 (M): CA 59.980 59.980 59.610 0.370 RESID 27 (M): CB 34.537 34.537 32.226 2.311 RESID 27 (M): H 8.203 8.203 7.566 0.637 RESID 28 (G): N 106.038 106.038 106.650 -0.612 RESID 28 (G): C 174.900 174.900 175.766 -0.866 RESID 28 (G): CA 47.672 47.672 46.460 1.212 RESID 28 (G): H 8.527 8.527 8.384 0.143 RESID 29 (R): N 120.201 120.201 122.490 -2.289 RESID 29 (R): HA 4.195 4.195 4.147 0.048 RESID 29 (R): C 178.065 178.065 178.468 -0.403 RESID 29 (R): CA 59.974 59.974 59.468 0.506 RESID 29 (R): CB 30.416 30.416 30.108 0.308 RESID 29 (R): H 8.224 8.224 7.945 0.279 RESID 30 (A): N 121.394 121.394 122.618 -1.224 RESID 30 (A): HA 4.197 4.197 4.088 0.109 RESID 30 (A): C 179.433 179.433 179.862 -0.429 RESID 30 (A): CA 55.838 55.838 55.168 0.670 RESID 30 (A): CB 18.269 18.269 18.363 -0.094 RESID 30 (A): H 7.876 7.876 7.908 -0.032 RESID 31 (L): N 116.122 116.122 118.250 -2.128 RESID 31 (L): HA 4.003 4.003 3.952 0.051 RESID 31 (L): C 178.416 178.416 179.024 -0.608 RESID 31 (L): CA 57.921 57.921 57.712 0.209 RESID 31 (L): CB 42.463 42.463 41.803 0.660 RESID 31 (L): H 8.084 8.084 7.851 0.233 RESID 32 (Y): N 119.225 119.225 120.546 -1.321 RESID 32 (Y): HA 4.063 4.063 4.348 -0.285 RESID 32 (Y): C 176.310 176.310 177.780 -1.470 RESID 32 (Y): CA 61.992 61.992 61.785 0.207 RESID 32 (Y): CB 38.659 38.659 38.574 0.085 RESID 32 (Y): H 8.562 8.562 8.094 0.468 RESID 33 (N): N 116.880 116.880 117.154 -0.274 RESID 33 (N): HA 4.068 4.068 4.168 -0.100 RESID 33 (N): C 178.353 178.353 177.675 0.678 RESID 33 (N): CA 55.858 55.858 56.462 -0.604 RESID 33 (N): CB 35.968 35.968 38.004 -2.036 RESID 33 (N): H 8.213 8.213 8.022 0.191 RESID 34 (I): N 121.401 121.401 120.915 0.486 RESID 34 (I): HA 3.300 3.300 3.700 -0.400 RESID 34 (I): C 177.867 177.867 177.662 0.205 RESID 34 (I): CA 66.528 66.528 65.659 0.869 RESID 34 (I): CB 37.839 37.839 37.338 0.501 RESID 34 (I): H 8.087 8.087 8.223 -0.136 RESID 35 (G): N 107.275 107.275 107.581 -0.306 RESID 35 (G): C 175.048 175.048 175.785 -0.737 RESID 35 (G): CA 48.547 48.547 46.759 1.788 RESID 35 (G): H 7.922 7.922 7.850 0.072 RESID 36 (L): N 120.414 120.414 121.777 -1.363 RESID 36 (L): HA 4.048 4.048 3.971 0.077 RESID 36 (L): C 180.804 180.804 178.978 1.826 RESID 36 (L): CA 58.063 58.063 57.776 0.287 RESID 36 (L): CB 41.701 41.701 41.475 0.226 RESID 36 (L): H 8.177 8.177 7.683 0.494 RESID 37 (E): N 120.083 120.083 119.029 1.054 RESID 37 (E): HA 4.075 4.075 4.023 0.052 RESID 37 (E): C 179.517 179.517 179.346 0.171 RESID 37 (E): CA 58.603 58.603 59.142 -0.539 RESID 37 (E): CB 29.799 29.799 29.037 0.762 RESID 37 (E): H 7.750 7.750 7.722 0.028 RESID 38 (K): N 118.263 118.263 118.152 0.111 RESID 38 (K): HA 3.862 3.862 3.972 -0.110 RESID 38 (K): C 179.253 179.253 178.807 0.446 RESID 38 (K): CA 57.937 57.937 58.608 -0.671 RESID 38 (K): CB 30.769 30.769 31.763 -0.994 RESID 38 (K): H 8.550 8.550 7.957 0.593 RESID 39 (N): N 118.329 118.329 117.563 0.766 RESID 39 (N): HA 4.193 4.193 4.498 -0.305 RESID 39 (N): C 179.428 179.428 178.148 1.280 RESID 39 (N): CA 56.177 56.177 55.936 0.241 RESID 39 (N): CB 38.478 38.478 38.575 -0.097 RESID 39 (N): H 8.294 8.294 8.138 0.156 RESID 40 (K): N 121.176 121.176 118.951 2.225 RESID 40 (K): HA 4.047 4.047 4.242 -0.195 RESID 40 (K): C 178.229 178.229 178.201 0.028 RESID 40 (K): CA 59.471 59.471 58.522 0.949 RESID 40 (K): CB 32.427 32.427 32.006 0.421 RESID 40 (K): H 7.912 7.912 7.667 0.245 RESID 41 (M): N 114.548 114.548 116.427 -1.879 RESID 41 (M): HA 4.512 4.512 4.397 0.115 RESID 41 (M): C 175.915 175.915 176.680 -0.765 RESID 41 (M): CA 55.529 55.529 56.124 -0.595 RESID 41 (M): CB 34.022 34.022 33.078 0.944 RESID 41 (M): H 7.389 7.389 7.570 -0.181 RESID 42 (G): N 107.409 107.409 106.198 1.211 RESID 42 (G): C 175.041 175.041 174.979 0.062 RESID 42 (G): CA 45.335 45.335 45.134 0.201 RESID 42 (G): H 7.929 7.929 7.629 0.300 RESID 43 (K): N 124.326 124.326 122.646 1.680 RESID 43 (K): HA 4.684 4.684 4.423 0.261 RESID 43 (K): C 176.514 176.514 176.188 0.326 RESID 43 (K): CA 53.791 53.791 54.987 -1.196 RESID 43 (K): CB 30.065 30.065 31.137 -1.072 RESID 43 (K): H 8.040 8.040 7.952 0.088 RESID 44 (V): N 121.020 121.020 121.526 -0.506 RESID 44 (V): HA 3.580 3.580 3.654 -0.074 RESID 44 (V): C 177.096 177.096 177.502 -0.406 RESID 44 (V): CA 66.166 66.166 66.604 -0.438 RESID 44 (V): CB 31.869 31.869 31.962 -0.093 RESID 44 (V): H 7.439 7.439 7.705 -0.266 RESID 45 (K): N 119.164 119.164 119.063 0.101 RESID 45 (K): HA 3.950 3.950 4.041 -0.091 RESID 45 (K): C 179.726 179.726 178.523 1.203 RESID 45 (K): CA 60.153 60.153 59.763 0.390 RESID 45 (K): CB 31.446 31.446 31.567 -0.121 RESID 45 (K): H 8.427 8.427 8.707 -0.280 RESID 46 (E): N 118.446 118.446 119.638 -1.192 RESID 46 (E): HA 4.092 4.092 3.950 0.142 RESID 46 (E): C 178.490 178.490 178.530 -0.040 RESID 46 (E): CA 59.327 59.327 59.533 -0.206 RESID 46 (E): CB 29.764 29.764 28.933 0.831 RESID 46 (E): H 7.867 7.867 8.174 -0.307 RESID 47 (A): N 122.279 122.279 122.647 -0.368 RESID 47 (A): HA 3.513 3.513 3.687 -0.174 RESID 47 (A): C 178.065 178.065 179.303 -1.238 RESID 47 (A): CA 55.905 55.905 54.948 0.957 RESID 47 (A): CB 18.256 18.256 18.172 0.083 RESID 47 (A): H 8.315 8.315 7.664 0.651 RESID 48 (I): N 115.863 115.863 118.466 -2.603 RESID 48 (I): HA 3.401 3.401 3.510 -0.109 RESID 48 (I): C 176.808 176.808 178.175 -1.367 RESID 48 (I): CA 66.282 66.282 65.701 0.581 RESID 48 (I): CB 38.375 38.375 37.796 0.579 RESID 48 (I): H 8.077 8.077 8.000 0.077 RESID 49 (E): N 116.853 116.853 118.899 -2.046 RESID 49 (E): HA 3.920 3.920 3.863 0.057 RESID 49 (E): C 179.914 179.914 179.135 0.779 RESID 49 (E): CA 59.535 59.535 59.663 -0.128 RESID 49 (E): CB 28.995 28.995 29.412 -0.417 RESID 49 (E): H 7.175 7.175 7.613 -0.438 RESID 50 (Y): N 117.578 117.578 119.223 -1.645 RESID 50 (Y): HA 3.774 3.774 4.169 -0.395 RESID 50 (Y): C 178.462 178.462 178.286 0.176 RESID 50 (Y): CA 64.368 64.368 61.458 2.910 RESID 50 (Y): CB 37.345 37.345 38.098 -0.753 RESID 50 (Y): H 7.676 7.676 7.869 -0.193 RESID 51 (F): N 119.480 119.480 117.944 1.536 RESID 51 (F): HA 4.711 4.711 4.457 0.254 RESID 51 (F): C 178.720 178.720 178.034 0.686 RESID 51 (F): CA 58.958 58.958 60.052 -1.094 RESID 51 (F): CB 37.771 37.771 38.129 -0.358 RESID 51 (F): H 9.013 9.013 8.319 0.694 RESID 52 (L): N 120.365 120.365 120.747 -0.382 RESID 52 (L): HA 4.093 4.093 3.977 0.116 RESID 52 (L): C 180.229 180.229 179.044 1.185 RESID 52 (L): CA 58.252 58.252 58.261 -0.009 RESID 52 (L): CB 42.160 42.160 41.517 0.643 RESID 52 (L): H 8.906 8.906 8.433 0.473 RESID 53 (R): N 119.294 119.294 119.045 0.249 RESID 53 (R): HA 3.929 3.929 4.034 -0.105 RESID 53 (R): C 179.087 179.087 178.486 0.601 RESID 53 (R): CA 59.580 59.580 59.641 -0.060 RESID 53 (R): CB 31.418 31.418 29.931 1.486 RESID 53 (R): H 7.846 7.846 8.334 -0.488 RESID 54 (A): N 121.351 121.351 122.288 -0.937 RESID 54 (A): HA 3.693 3.693 3.894 -0.201 RESID 54 (A): C 177.631 177.631 178.950 -1.319 RESID 54 (A): CA 55.115 55.115 55.484 -0.369 RESID 54 (A): CB 17.612 17.612 18.393 -0.781 RESID 54 (A): H 8.892 8.892 8.281 0.611 RESID 55 (K): N 117.135 117.135 118.166 -1.031 RESID 55 (K): HA 3.835 3.835 4.160 -0.325 RESID 55 (K): C 176.970 176.970 178.740 -1.770 RESID 55 (K): CA 60.725 60.725 59.773 0.952 RESID 55 (K): CB 32.602 32.602 32.500 0.102 RESID 55 (K): H 8.626 8.626 8.141 0.485 RESID 56 (K): N 116.695 116.695 119.658 -2.963 RESID 56 (K): HA 4.171 4.171 4.162 0.009 RESID 56 (K): C 180.037 180.037 179.065 0.972 RESID 56 (K): CA 59.606 59.606 58.413 1.193 RESID 56 (K): CB 32.349 32.349 31.835 0.514 RESID 56 (K): H 7.652 7.652 7.747 -0.095 RESID 57 (V): N 120.809 120.809 119.772 1.037 RESID 57 (V): HA 3.753 3.753 3.552 0.201 RESID 57 (V): C 178.174 178.174 177.832 0.342 RESID 57 (V): CA 66.226 66.226 66.755 -0.529 RESID 57 (V): CB 31.424 31.424 31.597 -0.173 RESID 57 (V): H 7.583 7.583 8.039 -0.456 RESID 58 (F): N 118.864 118.864 118.243 0.621 RESID 58 (F): HA 4.521 4.521 4.156 0.365 RESID 58 (F): C 179.187 179.187 177.767 1.420 RESID 58 (F): CA 59.849 59.849 60.670 -0.822 RESID 58 (F): CB 37.753 37.753 37.908 -0.155 RESID 58 (F): H 8.871 8.871 7.888 0.983 RESID 59 (D): N 119.714 119.714 120.002 -0.288 RESID 59 (D): HA 4.444 4.444 4.452 -0.008 RESID 59 (D): C 180.066 180.066 178.508 1.558 RESID 59 (D): CA 57.201 57.201 57.317 -0.116 RESID 59 (D): CB 39.713 39.713 40.881 -1.168 RESID 59 (D): H 9.157 9.157 8.206 0.951 RESID 60 (A): N 124.290 124.290 121.042 3.248 RESID 60 (A): HA 4.087 4.087 4.062 0.025 RESID 60 (A): C 179.389 179.389 179.233 0.156 RESID 60 (A): CA 54.760 54.760 54.165 0.595 RESID 60 (A): CB 18.025 18.025 18.683 -0.659 RESID 60 (A): H 7.742 7.742 7.852 -0.110 RESID 61 (E): N 114.493 114.493 116.121 -1.628 RESID 61 (E): HA 4.259 4.259 4.164 0.095 RESID 61 (E): C 175.970 175.970 175.960 0.010 RESID 61 (E): CA 55.049 55.049 56.473 -1.424 RESID 61 (E): CB 29.724 29.724 29.956 -0.231 RESID 61 (E): H 7.908 7.908 7.721 0.187 RESID 62 (H): N 115.130 115.130 113.650 1.480 RESID 62 (H): HA 4.264 4.264 4.379 -0.115 RESID 62 (H): C 173.916 173.916 174.322 -0.406 RESID 62 (H): CA 56.531 56.531 56.520 0.011 RESID 62 (H): CB 26.039 26.039 27.670 -1.631 RESID 62 (H): H 7.830 7.830 7.287 0.543 RESID 63 (D): N 118.507 118.507 120.079 -1.572 RESID 63 (D): HA 4.854 4.854 4.784 0.070 RESID 63 (D): C 176.143 176.143 176.510 -0.367 RESID 63 (D): CA 52.127 52.127 52.969 -0.842 RESID 63 (D): CB 40.068 40.068 41.009 -0.941 RESID 63 (D): H 8.521 8.521 8.186 0.335 RESID 64 (T): N 119.037 119.037 121.407 -2.370 RESID 64 (T): HA 3.869 3.869 4.063 -0.194 RESID 64 (T): C 176.814 176.814 175.499 1.315 RESID 64 (T): CA 65.198 65.198 65.153 0.045 RESID 64 (T): CB 68.315 68.315 69.062 -0.747 RESID 64 (T): H 7.907 7.907 8.075 -0.168 RESID 65 (D): N 122.892 122.892 120.256 2.636 RESID 65 (D): HA 4.287 4.287 4.344 -0.057 RESID 65 (D): C 178.326 178.326 178.179 0.147 RESID 65 (D): CA 57.350 57.350 57.444 -0.094 RESID 65 (D): CB 41.121 41.121 40.353 0.768 RESID 65 (D): H 8.375 8.375 8.215 0.160 RESID 66 (G): N 109.334 109.334 106.344 2.990 RESID 66 (G): C 175.861 175.861 175.498 0.363 RESID 66 (G): CA 46.136 46.136 46.238 -0.102 RESID 66 (G): H 8.234 8.234 7.913 0.321 RESID 67 (A): N 122.888 122.888 124.647 -1.759 RESID 67 (A): HA 3.892 3.892 4.109 -0.217 RESID 67 (A): C 179.384 179.384 179.607 -0.223 RESID 67 (A): CA 55.960 55.960 54.583 1.377 RESID 67 (A): CB 18.611 18.611 18.618 -0.007 RESID 67 (A): H 7.949 7.949 7.473 0.476 RESID 68 (R): N 118.221 118.221 118.107 0.114 RESID 68 (R): HA 3.993 3.993 4.037 -0.044 RESID 68 (R): C 179.355 179.355 178.962 0.393 RESID 68 (R): CA 59.234 59.234 59.242 -0.008 RESID 68 (R): CB 29.799 29.799 30.108 -0.309 RESID 68 (R): H 7.917 7.917 8.033 -0.116 RESID 69 (R): N 120.551 120.551 119.559 0.992 RESID 69 (R): HA 3.923 3.923 3.977 -0.054 RESID 69 (R): C 179.120 179.120 178.239 0.881 RESID 69 (R): CA 59.310 59.310 59.434 -0.124 RESID 69 (R): CB 29.189 29.189 29.657 -0.469 RESID 69 (R): H 7.749 7.749 7.703 0.046 RESID 70 (A): N 121.098 121.098 121.404 -0.306 RESID 70 (A): HA 4.016 4.016 4.302 -0.286 RESID 70 (A): C 178.438 178.438 179.471 -1.033 RESID 70 (A): CA 55.536 55.536 54.884 0.652 RESID 70 (A): CB 17.216 17.216 18.263 -1.047 RESID 70 (A): H 8.245 8.245 7.929 0.316 RESID 71 (A): N 119.333 119.333 120.239 -0.906 RESID 71 (A): HA 4.047 4.047 4.161 -0.114 RESID 71 (A): C 180.219 180.219 179.476 0.743 RESID 71 (A): CA 55.083 55.083 54.724 0.359 RESID 71 (A): CB 18.198 18.198 18.375 -0.177 RESID 71 (A): H 8.565 8.565 7.933 0.632 RESID 72 (K): N 121.188 121.188 119.639 1.549 RESID 72 (K): HA 4.107 4.107 4.108 -0.001 RESID 72 (K): C 179.155 179.155 178.720 0.435 RESID 72 (K): CA 59.271 59.271 58.524 0.747 RESID 72 (K): CB 31.786 31.786 32.201 -0.415 RESID 72 (K): H 8.108 8.108 7.971 0.137 RESID 73 (S): N 116.976 116.976 116.095 0.881 RESID 73 (S): HA 3.957 3.957 4.069 -0.112 RESID 73 (S): C 176.394 176.394 176.285 0.109 RESID 73 (S): CA 62.753 62.753 61.656 1.097 RESID 73 (S): CB 60.718 60.718 62.425 -1.707 RESID 73 (S): H 8.057 8.057 7.816 0.241 RESID 74 (L): N 123.741 123.741 122.693 1.048 RESID 74 (L): HA 3.831 3.831 3.813 0.018 RESID 74 (L): C 176.704 176.704 178.316 -1.612 RESID 74 (L): CA 58.545 58.545 58.175 0.370 RESID 74 (L): CB 41.862 41.862 41.793 0.069 RESID 74 (L): H 8.341 8.341 7.913 0.428 RESID 75 (S): N 113.508 113.508 113.934 -0.426 RESID 75 (S): HA 4.277 4.277 4.271 0.006 RESID 75 (S): C 177.668 177.668 176.744 0.924 RESID 75 (S): CA 61.926 61.926 61.979 -0.053 RESID 75 (S): CB 62.702 62.702 62.981 -0.279 RESID 75 (S): H 8.055 8.055 7.833 0.222 RESID 76 (E): N 119.999 119.999 121.487 -1.488 RESID 76 (E): HA 4.041 4.041 4.227 -0.186 RESID 76 (E): C 178.836 178.836 178.417 0.419 RESID 76 (E): CA 58.928 58.928 59.159 -0.231 RESID 76 (E): CB 29.684 29.684 29.680 0.004 RESID 76 (E): H 7.874 7.874 7.799 0.075 RESID 77 (A): N 123.551 123.551 121.549 2.002 RESID 77 (A): HA 4.242 4.242 4.161 0.081 RESID 77 (A): C 180.005 180.005 179.838 0.167 RESID 77 (A): CA 55.031 55.031 54.621 0.410 RESID 77 (A): CB 18.237 18.237 18.499 -0.262 RESID 77 (A): H 8.043 8.043 7.398 0.645 RESID 78 (Y): N 116.371 116.371 117.804 -1.433 RESID 78 (Y): HA 4.418 4.418 4.176 0.242 RESID 78 (Y): C 178.901 178.901 178.633 0.268 RESID 78 (Y): CA 60.302 60.302 60.829 -0.527 RESID 78 (Y): CB 37.416 37.416 37.443 -0.027 RESID 78 (Y): H 8.699 8.699 8.258 0.441 RESID 79 (Q): N 116.649 116.649 118.824 -2.175 RESID 79 (Q): HA 4.212 4.212 4.101 0.111 RESID 79 (Q): C 177.778 177.778 177.709 0.069 RESID 79 (Q): CA 57.922 57.922 58.673 -0.751 RESID 79 (Q): CB 28.659 28.659 28.257 0.402 RESID 79 (Q): H 7.667 7.667 7.875 -0.208 RESID 80 (K): N 118.855 118.855 117.833 1.022 RESID 80 (K): HA 4.293 4.293 4.287 0.006 RESID 80 (K): C 178.038 178.038 178.057 -0.019 RESID 80 (K): CA 57.474 57.474 58.440 -0.966 RESID 80 (K): CB 32.816 32.816 32.720 0.096 RESID 80 (K): H 7.766 7.766 7.655 0.111 RESID 81 (V): N 117.863 117.863 117.306 0.557 RESID 81 (V): HA 4.076 4.076 3.933 0.143 RESID 81 (V): C 176.805 176.805 177.336 -0.531 RESID 81 (V): CA 63.409 63.409 64.448 -1.039 RESID 81 (V): CB 32.423 32.423 32.179 0.244 RESID 81 (V): H 7.821 7.821 7.394 0.427 RESID 82 (E): N 122.552 122.552 119.632 2.920 RESID 82 (E): HA 4.277 4.277 4.160 0.117 RESID 82 (E): C 177.559 177.559 177.491 0.068 RESID 82 (E): CA 57.300 57.300 58.797 -1.498 RESID 82 (E): CB 29.927 29.927 29.936 -0.009 RESID 82 (E): H 8.329 8.329 8.170 0.159 RESID 83 (G): N 109.040 109.040 106.232 2.808 RESID 83 (G): C 174.590 174.590 173.698 0.892 RESID 83 (G): CA 45.530 45.530 45.713 -0.183 RESID 83 (G): H 8.309 8.309 7.751 0.558 RESID 84 (S): N 115.258 115.258 115.917 -0.659 RESID 84 (S): HA 4.495 4.495 4.564 -0.069 RESID 84 (S): C 175.217 175.217 173.632 1.585 RESID 84 (S): CA 58.580 58.580 58.307 0.273 RESID 84 (S): CB 63.827 63.827 64.144 -0.317 RESID 84 (S): H 8.180 8.180 8.058 0.122 RESID 85 (G): N 110.681 110.681 112.621 -1.940 RESID 85 (G): C 174.063 174.063 174.696 -0.633 RESID 85 (G): CA 45.395 45.395 45.214 0.181 RESID 85 (G): H 8.472 8.472 7.804 0.668 RESID 86 (D): N 120.537 120.537 124.333 -3.796 RESID 86 (D): HA 4.597 4.597 4.478 0.119 RESID 86 (D): C 176.761 176.761 176.797 -0.036 RESID 86 (D): CA 54.451 54.451 54.251 0.200 RESID 86 (D): CB 41.069 41.069 41.325 -0.256 RESID 86 (D): H 8.272 8.272 8.379 -0.107 RESID 87 (K): N 121.608 121.608 123.611 -2.003 RESID 87 (K): HA 4.246 4.246 4.279 -0.033 RESID 87 (K): C 177.342 177.342 176.130 1.212 RESID 87 (K): CA 56.545 56.545 56.431 0.114 RESID 87 (K): CB 32.302 32.302 31.123 1.179 RESID 87 (K): H 8.344 8.344 8.384 -0.040 RESID 88 (G): N 108.711 108.711 111.999 -3.288 RESID 88 (G): C 174.216 174.216 174.603 -0.387 RESID 88 (G): CA 45.339 45.339 44.302 1.037 RESID 88 (G): H 8.449 8.449 8.323 0.126 RESID 89 (K): N 120.508 120.508 122.024 -1.516 RESID 89 (K): HA 4.266 4.266 4.291 -0.025 RESID 89 (K): C 176.464 176.464 175.879 0.585 RESID 89 (K): CA 56.214 56.214 56.407 -0.193 RESID 89 (K): CB 32.824 32.824 30.953 1.871 RESID 89 (K): H 7.958 7.958 8.306 -0.348 RESID 90 (I): N 121.127 121.127 126.226 -5.099 RESID 90 (I): HA 4.091 4.091 4.233 -0.142 RESID 90 (I): C 175.896 175.896 175.105 0.791 RESID 90 (I): CA 61.022 61.022 59.317 1.705 RESID 90 (I): CB 38.488 38.488 36.249 2.239 RESID 90 (I): H 8.005 8.005 8.063 -0.058 RESID 91 (F): N 123.843 123.843 129.318 -5.475 RESID 91 (F): HA 4.615 4.615 4.579 0.036 RESID 91 (F): C 175.327 175.327 175.036 0.291 RESID 91 (F): CA 57.565 57.565 57.619 -0.054 RESID 91 (F): CB 39.457 39.457 39.994 -0.537 RESID 91 (F): H 8.283 8.283 8.691 -0.408 RESID 92 (Q): N 122.349 122.349 129.012 -6.663 RESID 92 (Q): HA 4.296 4.296 4.319 -0.023 RESID 92 (Q): C 175.338 175.338 175.227 0.111 RESID 92 (Q): CA 55.492 55.492 54.886 0.605 RESID 92 (Q): CB 29.708 29.708 28.528 1.180 RESID 92 (Q): H 8.212 8.212 8.390 -0.178 RESID 93 (K): N 123.137 123.137 125.498 -2.361 RESID 93 (K): HA 4.250 4.250 3.963 0.287 RESID 93 (K): C 176.492 176.492 176.187 0.305 RESID 93 (K): CA 56.272 56.272 56.835 -0.563 RESID 93 (K): CB 33.055 33.055 32.526 0.529 RESID 93 (K): H 8.364 8.364 8.492 -0.128 RESID 94 (E): N 122.671 122.671 125.216 -2.545 RESID 94 (E): HA 4.246 4.246 4.499 -0.253 RESID 94 (E): C 177.008 177.008 177.396 -0.388 RESID 94 (E): CA 56.848 56.848 55.063 1.785 RESID 94 (E): CB 30.054 30.054 30.544 -0.490 RESID 94 (E): H 8.571 8.571 8.464 0.107 RESID 95 (G): N 110.337 110.337 109.483 0.854 RESID 95 (G): C 174.070 174.070 173.816 0.254 RESID 95 (G): CA 45.191 45.191 44.653 0.538 RESID 95 (G): H 8.490 8.490 8.671 -0.181 RESID 96 (E): N 120.183 120.183 122.811 -2.628 RESID 96 (E): HA 4.339 4.339 4.200 0.139 RESID 96 (E): C 176.463 176.463 176.111 0.352 RESID 96 (E): CA 56.204 56.204 56.309 -0.105 RESID 96 (E): CB 30.433 30.433 29.558 0.875 RESID 96 (E): H 8.142 8.142 7.933 0.209 RESID 97 (S): N 116.979 116.979 121.789 -4.810 RESID 97 (S): HA 4.472 4.472 4.500 -0.028 RESID 97 (S): C 174.162 174.162 174.410 -0.248 RESID 97 (S): CA 58.070 58.070 57.539 0.531 RESID 97 (S): CB 63.710 63.710 63.140 0.570 RESID 97 (S): H 8.381 8.381 8.503 -0.122 RESID 98 (I): N 122.626 122.626 127.808 -5.182 RESID 98 (I): HA 4.201 4.201 3.915 0.286 RESID 98 (I): C 175.921 175.921 175.677 0.244 RESID 98 (I): CA 60.947 60.947 61.743 -0.796 RESID 98 (I): CB 38.616 38.616 36.172 2.444 RESID 98 (I): H 8.216 8.216 8.570 -0.354 RESID 99 (L): N 126.765 126.765 125.465 1.300 RESID 99 (L): HA 4.399 4.399 4.837 -0.438 RESID 99 (L): C 176.093 176.093 176.109 -0.016 RESID 99 (L): CA 54.853 54.853 53.932 0.921 RESID 99 (L): CB 42.135 42.135 43.937 -1.802 RESID 99 (L): H 8.326 8.326 8.111 0.215 N HA C CA CB H RESID 3 (S): 0.604 0.218 -1.370 0.366 -0.755 0.462 RESID 4 (P): ----- 0.183 0.396 0.103 0.255 ----- RESID 5 (D): -1.046 0.061 1.000 -0.276 1.103 -0.549 RESID 6 (E): 1.514 -0.011 -0.143 -0.564 0.530 -0.759 RESID 7 (N): 1.254 0.012 -0.726 -0.563 -1.332 0.569 RESID 8 (I): -1.143 -0.048 ----- 0.875 -0.137 0.699 RESID 9 (A): -0.288 0.053 1.200 0.143 -0.518 -0.374 RESID 10 (K): -0.377 0.045 1.114 0.068 -0.411 0.110 RESID 11 (F): 3.845 0.362 -0.118 -0.062 0.783 0.850 RESID 12 (E): 2.273 0.013 0.861 0.545 0.254 0.713 RESID 13 (K): -0.220 0.004 0.436 -0.060 -0.361 -0.188 RESID 14 (A): 1.965 0.027 0.914 0.020 -0.271 -0.091 RESID 15 (Y): ----- -0.271 -1.805 -0.138 -0.934 0.997 RESID 16 (K): 0.897 0.056 0.293 -1.304 -0.110 -0.090 RESID 17 (K): 0.422 -0.092 ----- -1.249 -0.707 0.033 RESID 18 (A): -0.508 0.301 0.463 -0.852 0.844 0.129 RESID 19 (E): 1.816 0.390 1.601 0.110 0.130 0.799 RESID 20 (E): 3.036 -0.107 -0.428 0.539 0.312 0.227 RESID 21 (L): -1.335 0.130 -0.428 -0.921 -0.401 -0.031 RESID 22 (N): 4.748 -0.184 0.027 0.075 0.217 0.520 RESID 23 (Q): -0.500 0.002 0.331 -0.873 -1.072 0.780 RESID 24 (G): -0.793 ----- 0.139 0.730 ----- -0.419 RESID 25 (E): -0.710 0.064 -2.182 0.300 -0.103 0.748 RESID 26 (L): ----- 0.071 1.401 -0.825 -0.485 -0.572 RESID 27 (M): 3.294 -0.160 ----- 0.370 2.311 0.637 RESID 28 (G): -0.612 ----- -0.866 1.212 ----- 0.143 RESID 29 (R): -2.289 0.048 -0.403 0.506 0.308 0.279 RESID 30 (A): -1.224 0.109 -0.429 0.670 -0.094 -0.032 RESID 31 (L): -2.128 0.051 -0.608 0.209 0.660 0.233 RESID 32 (Y): -1.321 -0.285 -1.470 0.207 0.085 0.468 RESID 33 (N): -0.274 -0.100 0.678 -0.604 -2.036 0.191 RESID 34 (I): 0.486 -0.400 0.205 0.869 0.501 -0.136 RESID 35 (G): -0.306 ----- -0.737 1.788 ----- 0.072 RESID 36 (L): -1.363 0.077 1.826 0.287 0.226 0.494 RESID 37 (E): 1.054 0.052 0.171 -0.539 0.762 0.028 RESID 38 (K): 0.111 -0.110 0.446 -0.671 -0.994 0.593 RESID 39 (N): 0.766 -0.305 1.280 0.241 -0.097 0.156 RESID 40 (K): 2.225 -0.195 0.028 0.949 0.421 0.245 RESID 41 (M): -1.879 0.115 -0.765 -0.595 0.944 -0.181 RESID 42 (G): 1.211 ----- 0.062 0.201 ----- 0.300 RESID 43 (K): 1.680 0.261 0.326 -1.196 -1.072 0.088 RESID 44 (V): -0.506 -0.074 -0.406 -0.438 -0.093 -0.266 RESID 45 (K): 0.101 -0.091 1.203 0.390 -0.121 -0.280 RESID 46 (E): -1.192 0.142 -0.040 -0.206 0.831 -0.307 RESID 47 (A): -0.368 -0.174 -1.238 0.957 0.083 0.651 RESID 48 (I): -2.603 -0.109 -1.367 0.581 0.579 0.077 RESID 49 (E): -2.046 0.057 0.779 -0.128 -0.417 -0.438 RESID 50 (Y): -1.645 -0.395 0.176 2.910 -0.753 -0.193 RESID 51 (F): 1.536 0.254 0.686 -1.094 -0.358 0.694 RESID 52 (L): -0.382 0.116 1.185 -0.009 0.643 0.473 RESID 53 (R): 0.249 -0.105 0.601 -0.060 1.486 -0.488 RESID 54 (A): -0.937 -0.201 -1.319 -0.369 -0.781 0.611 RESID 55 (K): -1.031 -0.325 -1.770 0.952 0.102 0.485 RESID 56 (K): -2.963 0.009 0.972 1.193 0.514 -0.095 RESID 57 (V): 1.037 0.201 0.342 -0.529 -0.173 -0.456 RESID 58 (F): 0.621 0.365 1.420 -0.822 -0.155 0.983 RESID 59 (D): -0.288 -0.008 1.558 -0.116 -1.168 0.951 RESID 60 (A): 3.248 0.025 0.156 0.595 -0.659 -0.110 RESID 61 (E): -1.628 0.095 0.010 -1.424 -0.231 0.187 RESID 62 (H): 1.480 -0.115 -0.406 0.011 -1.631 0.543 RESID 63 (D): -1.572 0.070 -0.367 -0.842 -0.941 0.335 RESID 64 (T): -2.370 -0.194 1.315 0.045 -0.747 -0.168 RESID 65 (D): 2.636 -0.057 0.147 -0.094 0.768 0.160 RESID 66 (G): 2.990 ----- 0.363 -0.102 ----- 0.321 RESID 67 (A): -1.759 -0.217 -0.223 1.377 -0.007 0.476 RESID 68 (R): 0.114 -0.044 0.393 -0.008 -0.309 -0.116 RESID 69 (R): 0.992 -0.054 0.881 -0.124 -0.469 0.046 RESID 70 (A): -0.306 -0.286 -1.033 0.652 -1.047 0.316 RESID 71 (A): -0.906 -0.114 0.743 0.359 -0.177 0.632 RESID 72 (K): 1.549 -0.001 0.435 0.747 -0.415 0.137 RESID 73 (S): 0.881 -0.112 0.109 1.097 -1.707 0.241 RESID 74 (L): 1.048 0.018 -1.612 0.370 0.069 0.428 RESID 75 (S): -0.426 0.006 0.924 -0.053 -0.279 0.222 RESID 76 (E): -1.488 -0.186 0.419 -0.231 0.004 0.075 RESID 77 (A): 2.002 0.081 0.167 0.410 -0.262 0.645 RESID 78 (Y): -1.433 0.242 0.268 -0.527 -0.027 0.441 RESID 79 (Q): -2.175 0.111 0.069 -0.751 0.402 -0.208 RESID 80 (K): 1.022 0.006 -0.019 -0.966 0.096 0.111 RESID 81 (V): 0.557 0.143 -0.531 -1.039 0.244 0.427 RESID 82 (E): 2.920 0.117 0.068 -1.498 -0.009 0.159 RESID 83 (G): 2.808 ----- 0.892 -0.183 ----- 0.558 RESID 84 (S): -0.659 -0.069 1.585 0.273 -0.317 0.122 RESID 85 (G): -1.940 ----- -0.633 0.181 ----- 0.668 RESID 86 (D): -3.796 0.119 -0.036 0.200 -0.256 -0.107 RESID 87 (K): -2.003 -0.033 1.212 0.114 1.179 -0.040 RESID 88 (G): -3.288 ----- -0.387 1.037 ----- 0.126 RESID 89 (K): -1.516 -0.025 0.585 -0.193 1.871 -0.348 RESID 90 (I): -5.099 -0.142 0.791 1.705 2.239 -0.058 RESID 91 (F): -5.475 0.036 0.291 -0.054 -0.537 -0.408 RESID 92 (Q): -6.663 -0.023 0.111 0.605 1.180 -0.178 RESID 93 (K): -2.361 0.287 0.305 -0.563 0.529 -0.128 RESID 94 (E): -2.545 -0.253 -0.388 1.785 -0.490 0.107 RESID 95 (G): 0.854 ----- 0.254 0.538 ----- -0.181 RESID 96 (E): -2.628 0.139 0.352 -0.105 0.875 0.209 RESID 97 (S): -4.810 -0.028 -0.248 0.531 0.570 -0.122 RESID 98 (I): -5.182 0.286 0.244 -0.796 2.444 -0.354 RESID 99 (L): 1.300 -0.438 -0.016 0.921 -1.802 0.215 DATA CS_STAT_INFO N RMS: 2.135 ppm Count: 94 Average Difference: 0.331 +/- 2.121 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 108 Average Difference: 0.019 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 95 Average Difference: -0.130 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 0.764 ppm Count: 98 Average Difference: -0.075 +/- 0.764 ppm DATA CS_STAT_INFO CB RMS: 0.844 ppm Count: 88 Average Difference: 0.010 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 96 Average Difference: -0.166 +/- 0.391 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): C 173.891 173.891 174.120 -0.229 RESID 2 (G): CA 44.831 44.831 44.661 0.170 RESID 3 (S): N 117.545 117.545 116.095 1.450 RESID 3 (S): HA 4.799 4.799 4.675 0.124 RESID 3 (S): C 173.162 173.162 174.675 -1.513 RESID 3 (S): CA 56.530 56.530 56.573 -0.043 RESID 3 (S): CB 63.002 63.002 63.511 -0.509 RESID 3 (S): H 8.428 8.428 8.388 0.040 RESID 4 (P): HA 4.644 4.644 4.167 0.477 RESID 4 (P): C 178.093 178.093 178.250 -0.157 RESID 4 (P): CA 65.378 65.378 65.427 -0.049 RESID 4 (P): CB 31.965 31.965 31.904 0.061 RESID 5 (D): N 115.270 115.270 116.503 -1.233 RESID 5 (D): HA 4.353 4.353 4.326 0.027 RESID 5 (D): C 178.915 178.915 177.801 1.114 RESID 5 (D): CA 56.796 56.796 56.894 -0.098 RESID 5 (D): CB 40.690 40.690 40.694 -0.004 RESID 5 (D): H 8.233 8.233 8.524 -0.291 RESID 6 (E): N 121.390 121.390 119.705 1.685 RESID 6 (E): HA 4.027 4.027 3.961 0.066 RESID 6 (E): C 178.836 178.836 178.545 0.291 RESID 6 (E): CA 58.594 58.594 59.332 -0.738 RESID 6 (E): CB 29.641 29.641 29.605 0.036 RESID 6 (E): H 7.770 7.770 7.529 0.241 RESID 7 (N): N 119.966 119.966 117.559 2.407 RESID 7 (N): HA 4.155 4.155 4.172 -0.017 RESID 7 (N): C 176.723 176.723 177.508 -0.785 RESID 7 (N): CA 55.007 55.007 55.900 -0.893 RESID 7 (N): CB 36.627 36.627 38.185 -1.558 RESID 7 (N): H 8.378 8.378 7.671 0.707 RESID 8 (I): N 119.915 119.915 120.153 -0.238 RESID 8 (I): HA 3.608 3.608 3.609 -0.001 RESID 8 (I): CA 66.495 66.495 65.401 1.094 RESID 8 (I): CB 37.558 37.558 37.662 -0.104 RESID 8 (I): H 8.626 8.626 7.851 0.775 RESID 9 (A): N 121.268 121.268 121.390 -0.122 RESID 9 (A): HA 4.235 4.235 4.164 0.071 RESID 9 (A): C 180.624 180.624 179.445 1.179 RESID 9 (A): CA 54.922 54.922 54.769 0.153 RESID 9 (A): CB 17.710 17.710 18.051 -0.341 RESID 9 (A): H 7.597 7.597 7.431 0.166 RESID 10 (K): N 118.798 118.798 118.916 -0.118 RESID 10 (K): HA 4.011 4.011 4.022 -0.011 RESID 10 (K): C 180.034 180.034 178.965 1.069 RESID 10 (K): CA 59.264 59.264 59.079 0.185 RESID 10 (K): CB 31.744 31.744 32.238 -0.494 RESID 10 (K): H 7.569 7.569 7.261 0.308 RESID 11 (F): N 121.394 121.394 117.774 3.620 RESID 11 (F): HA 4.728 4.728 4.332 0.396 RESID 11 (F): C 178.445 178.445 178.485 -0.040 RESID 11 (F): CA 59.549 59.549 59.181 0.367 RESID 11 (F): CB 39.001 39.001 38.100 0.901 RESID 11 (F): H 8.347 8.347 7.627 0.720 RESID 12 (E): N 121.864 121.864 119.527 2.337 RESID 12 (E): HA 4.127 4.127 4.166 -0.039 RESID 12 (E): C 179.600 179.600 178.887 0.713 RESID 12 (E): CA 59.803 59.803 59.401 0.402 RESID 12 (E): CB 29.488 29.488 29.241 0.247 RESID 12 (E): H 9.184 9.184 8.152 1.032 RESID 13 (K): N 120.472 120.472 120.079 0.393 RESID 13 (K): HA 4.127 4.127 4.147 -0.020 RESID 13 (K): C 179.120 179.120 178.718 0.402 RESID 13 (K): CA 59.308 59.308 58.941 0.367 RESID 13 (K): CB 32.147 32.147 32.384 -0.237 RESID 13 (K): H 7.800 7.800 7.694 0.106 RESID 14 (A): N 122.753 122.753 120.939 1.814 RESID 14 (A): HA 4.205 4.205 4.197 0.008 RESID 14 (A): C 180.640 180.640 179.606 1.034 RESID 14 (A): CA 54.756 54.756 54.710 0.046 RESID 14 (A): CB 17.913 17.913 18.221 -0.308 RESID 14 (A): H 8.001 8.001 7.844 0.157 RESID 15 (Y): HA 3.850 3.850 4.207 -0.357 RESID 15 (Y): C 175.898 175.898 177.352 -1.454 RESID 15 (Y): CA 62.008 62.008 60.783 1.225 RESID 15 (Y): CB 37.756 37.756 38.548 -0.792 RESID 15 (Y): H 8.906 8.906 7.944 0.962 RESID 16 (K): N 119.082 119.082 117.857 1.225 RESID 16 (K): HA 3.985 3.985 3.809 0.176 RESID 16 (K): C 179.068 179.068 178.969 0.099 RESID 16 (K): CA 58.622 58.622 57.867 0.755 RESID 16 (K): CB 32.131 32.131 31.713 0.418 RESID 16 (K): H 8.059 8.059 7.886 0.173 RESID 17 (K): N 119.708 119.708 120.559 -0.851 RESID 17 (K): HA 4.142 4.142 4.029 0.113 RESID 17 (K): CA 57.951 57.951 58.733 -0.783 RESID 17 (K): CB 31.802 31.802 31.962 -0.161 RESID 17 (K): H 7.900 7.900 7.489 0.411 RESID 18 (A): N 120.860 120.860 121.296 -0.436 RESID 18 (A): HA 4.329 4.329 4.001 0.328 RESID 18 (A): C 179.572 179.572 179.320 0.252 RESID 18 (A): CA 54.110 54.110 55.203 -1.093 RESID 18 (A): CB 18.782 18.782 18.125 0.657 RESID 18 (A): H 7.854 7.854 7.914 -0.060 RESID 19 (E): N 120.904 120.904 118.507 2.397 RESID 19 (E): HA 4.240 4.240 3.923 0.317 RESID 19 (E): C 180.268 180.268 179.340 0.928 RESID 19 (E): CA 59.147 59.147 58.551 0.596 RESID 19 (E): CB 29.889 29.889 29.452 0.437 RESID 19 (E): H 8.690 8.690 7.994 0.696 RESID 20 (E): N 120.868 120.868 120.847 0.021 RESID 20 (E): HA 4.024 4.024 4.100 -0.076 RESID 20 (E): C 177.975 177.975 178.157 -0.182 RESID 20 (E): CA 58.935 58.935 58.971 -0.036 RESID 20 (E): CB 29.549 29.549 29.520 0.029 RESID 20 (E): H 7.898 7.898 7.789 0.109 RESID 21 (L): N 116.701 116.701 116.517 0.184 RESID 21 (L): HA 4.351 4.351 4.291 0.060 RESID 21 (L): C 176.199 176.199 175.761 0.438 RESID 21 (L): CA 54.158 54.158 54.709 -0.551 RESID 21 (L): CB 41.776 41.776 42.270 -0.494 RESID 21 (L): H 7.393 7.393 7.494 -0.101 RESID 22 (N): N 118.557 118.557 114.250 4.307 RESID 22 (N): HA 4.278 4.278 4.320 -0.042 RESID 22 (N): C 174.436 174.436 174.591 -0.155 RESID 22 (N): CA 54.104 54.104 54.244 -0.140 RESID 22 (N): CB 37.364 37.364 36.461 0.903 RESID 22 (N): H 7.994 7.994 7.686 0.308 RESID 23 (Q): N 118.344 118.344 118.310 0.034 RESID 23 (Q): HA 4.557 4.557 4.522 0.035 RESID 23 (Q): C 176.685 176.685 176.429 0.256 RESID 23 (Q): CA 53.983 53.983 54.556 -0.573 RESID 23 (Q): CB 27.770 27.770 26.970 0.800 RESID 23 (Q): H 8.378 8.378 7.976 0.402 RESID 24 (G): N 113.071 113.071 111.778 1.293 RESID 24 (G): C 175.286 175.286 175.273 0.013 RESID 24 (G): CA 47.823 47.823 46.971 0.852 RESID 24 (G): H 8.468 8.468 8.420 0.048 RESID 25 (E): N 120.717 120.717 122.092 -1.375 RESID 25 (E): HA 4.124 4.124 4.210 -0.086 RESID 25 (E): C 176.495 176.495 178.455 -1.960 RESID 25 (E): CA 59.621 59.621 58.927 0.694 RESID 25 (E): CB 28.636 28.636 28.798 -0.162 RESID 25 (E): H 9.067 9.067 8.244 0.823 RESID 26 (L): HA 4.222 4.222 4.116 0.106 RESID 26 (L): C 180.590 180.590 179.414 1.176 RESID 26 (L): CA 56.882 56.882 57.180 -0.298 RESID 26 (L): CB 41.231 41.231 41.926 -0.695 RESID 26 (L): H 7.165 7.165 7.624 -0.459 RESID 27 (M): N 121.053 121.053 118.080 2.973 RESID 27 (M): HA 3.932 3.932 4.283 -0.351 RESID 27 (M): CA 59.980 59.980 59.850 0.130 RESID 27 (M): CB 34.537 34.537 32.332 2.205 RESID 27 (M): H 8.203 8.203 8.338 -0.135 RESID 28 (G): N 106.038 106.038 106.681 -0.643 RESID 28 (G): C 174.900 174.900 175.784 -0.884 RESID 28 (G): CA 47.672 47.672 46.446 1.226 RESID 28 (G): H 8.527 8.527 7.996 0.531 RESID 29 (R): N 120.201 120.201 121.446 -1.245 RESID 29 (R): HA 4.195 4.195 4.233 -0.038 RESID 29 (R): C 178.065 178.065 178.692 -0.627 RESID 29 (R): CA 59.974 59.974 59.222 0.752 RESID 29 (R): CB 30.416 30.416 30.243 0.173 RESID 29 (R): H 8.224 8.224 8.046 0.178 RESID 30 (A): N 121.394 121.394 123.443 -2.049 RESID 30 (A): HA 4.197 4.197 4.141 0.056 RESID 30 (A): C 179.433 179.433 179.513 -0.080 RESID 30 (A): CA 55.838 55.838 55.148 0.690 RESID 30 (A): CB 18.269 18.269 18.340 -0.071 RESID 30 (A): H 7.876 7.876 8.079 -0.203 RESID 31 (L): N 116.122 116.122 118.476 -2.354 RESID 31 (L): HA 4.003 4.003 3.860 0.143 RESID 31 (L): C 178.416 178.416 178.978 -0.562 RESID 31 (L): CA 57.921 57.921 57.473 0.448 RESID 31 (L): CB 42.463 42.463 41.635 0.828 RESID 31 (L): H 8.084 8.084 7.688 0.396 RESID 32 (Y): N 119.225 119.225 121.191 -1.966 RESID 32 (Y): HA 4.063 4.063 4.332 -0.269 RESID 32 (Y): C 176.310 176.310 177.537 -1.227 RESID 32 (Y): CA 61.992 61.992 62.263 -0.271 RESID 32 (Y): CB 38.659 38.659 38.571 0.088 RESID 32 (Y): H 8.562 8.562 8.537 0.025 RESID 33 (N): N 116.880 116.880 117.379 -0.499 RESID 33 (N): HA 4.068 4.068 4.242 -0.174 RESID 33 (N): C 178.353 178.353 177.776 0.577 RESID 33 (N): CA 55.858 55.858 56.226 -0.368 RESID 33 (N): CB 35.968 35.968 37.642 -1.674 RESID 33 (N): H 8.213 8.213 7.944 0.269 RESID 34 (I): N 121.401 121.401 120.380 1.021 RESID 34 (I): HA 3.300 3.300 3.596 -0.296 RESID 34 (I): C 177.867 177.867 177.695 0.172 RESID 34 (I): CA 66.528 66.528 65.623 0.905 RESID 34 (I): CB 37.839 37.839 37.349 0.490 RESID 34 (I): H 8.087 8.087 8.132 -0.045 RESID 35 (G): N 107.275 107.275 107.310 -0.035 RESID 35 (G): C 175.048 175.048 175.751 -0.703 RESID 35 (G): CA 48.547 48.547 46.631 1.916 RESID 35 (G): H 7.922 7.922 7.821 0.101 RESID 36 (L): N 120.414 120.414 122.215 -1.801 RESID 36 (L): HA 4.048 4.048 3.995 0.053 RESID 36 (L): C 180.804 180.804 179.171 1.633 RESID 36 (L): CA 58.063 58.063 57.895 0.168 RESID 36 (L): CB 41.701 41.701 41.572 0.129 RESID 36 (L): H 8.177 8.177 7.855 0.322 RESID 37 (E): N 120.083 120.083 118.454 1.629 RESID 37 (E): HA 4.075 4.075 4.073 0.002 RESID 37 (E): C 179.517 179.517 179.390 0.127 RESID 37 (E): CA 58.603 58.603 58.916 -0.313 RESID 37 (E): CB 29.799 29.799 28.987 0.812 RESID 37 (E): H 7.750 7.750 7.727 0.023 RESID 38 (K): N 118.263 118.263 118.927 -0.664 RESID 38 (K): HA 3.862 3.862 3.968 -0.106 RESID 38 (K): C 179.253 179.253 178.745 0.508 RESID 38 (K): CA 57.937 57.937 58.778 -0.841 RESID 38 (K): CB 30.769 30.769 31.799 -1.030 RESID 38 (K): H 8.550 8.550 7.943 0.607 RESID 39 (N): N 118.329 118.329 117.627 0.702 RESID 39 (N): HA 4.193 4.193 4.480 -0.287 RESID 39 (N): C 179.428 179.428 178.188 1.240 RESID 39 (N): CA 56.177 56.177 55.983 0.194 RESID 39 (N): CB 38.478 38.478 38.554 -0.076 RESID 39 (N): H 8.294 8.294 8.176 0.118 RESID 40 (K): N 121.176 121.176 119.184 1.992 RESID 40 (K): HA 4.047 4.047 4.219 -0.172 RESID 40 (K): C 178.229 178.229 178.255 -0.026 RESID 40 (K): CA 59.471 59.471 58.638 0.833 RESID 40 (K): CB 32.427 32.427 32.074 0.353 RESID 40 (K): H 7.912 7.912 7.836 0.076 RESID 41 (M): N 114.548 114.548 116.518 -1.970 RESID 41 (M): HA 4.512 4.512 4.380 0.132 RESID 41 (M): C 175.915 175.915 176.648 -0.733 RESID 41 (M): CA 55.529 55.529 56.088 -0.559 RESID 41 (M): CB 34.022 34.022 32.934 1.088 RESID 41 (M): H 7.389 7.389 7.614 -0.225 RESID 42 (G): N 107.409 107.409 105.963 1.446 RESID 42 (G): C 175.041 175.041 175.103 -0.062 RESID 42 (G): CA 45.335 45.335 45.171 0.164 RESID 42 (G): H 7.929 7.929 7.618 0.311 RESID 43 (K): N 124.326 124.326 122.325 2.001 RESID 43 (K): HA 4.684 4.684 4.460 0.224 RESID 43 (K): C 176.514 176.514 176.023 0.491 RESID 43 (K): CA 53.791 53.791 55.148 -1.357 RESID 43 (K): CB 30.065 30.065 30.759 -0.694 RESID 43 (K): H 8.040 8.040 8.013 0.027 RESID 44 (V): N 121.020 121.020 121.555 -0.535 RESID 44 (V): HA 3.580 3.580 3.544 0.036 RESID 44 (V): C 177.096 177.096 177.445 -0.349 RESID 44 (V): CA 66.166 66.166 66.906 -0.740 RESID 44 (V): CB 31.869 31.869 31.890 -0.021 RESID 44 (V): H 7.439 7.439 7.705 -0.266 RESID 45 (K): N 119.164 119.164 119.811 -0.647 RESID 45 (K): HA 3.950 3.950 3.877 0.073 RESID 45 (K): C 179.726 179.726 178.741 0.985 RESID 45 (K): CA 60.153 60.153 60.429 -0.276 RESID 45 (K): CB 31.446 31.446 31.648 -0.202 RESID 45 (K): H 8.427 8.427 8.480 -0.053 RESID 46 (E): N 118.446 118.446 118.569 -0.123 RESID 46 (E): HA 4.092 4.092 4.267 -0.175 RESID 46 (E): C 178.490 178.490 178.897 -0.407 RESID 46 (E): CA 59.327 59.327 59.271 0.056 RESID 46 (E): CB 29.764 29.764 29.120 0.644 RESID 46 (E): H 7.867 7.867 8.381 -0.514 RESID 47 (A): N 122.279 122.279 123.141 -0.862 RESID 47 (A): HA 3.513 3.513 3.791 -0.278 RESID 47 (A): C 178.065 178.065 179.211 -1.146 RESID 47 (A): CA 55.905 55.905 55.094 0.811 RESID 47 (A): CB 18.256 18.256 18.252 0.004 RESID 47 (A): H 8.315 8.315 7.929 0.386 RESID 48 (I): N 115.863 115.863 117.946 -2.083 RESID 48 (I): HA 3.401 3.401 3.545 -0.144 RESID 48 (I): C 176.808 176.808 177.930 -1.122 RESID 48 (I): CA 66.282 66.282 65.915 0.367 RESID 48 (I): CB 38.375 38.375 37.760 0.615 RESID 48 (I): H 8.077 8.077 8.179 -0.102 RESID 49 (E): N 116.853 116.853 118.801 -1.948 RESID 49 (E): HA 3.920 3.920 3.886 0.034 RESID 49 (E): C 179.914 179.914 179.028 0.886 RESID 49 (E): CA 59.535 59.535 59.673 -0.138 RESID 49 (E): CB 28.995 28.995 29.107 -0.112 RESID 49 (E): H 7.175 7.175 7.726 -0.551 RESID 50 (Y): N 117.578 117.578 119.348 -1.770 RESID 50 (Y): HA 3.774 3.774 4.161 -0.387 RESID 50 (Y): C 178.462 178.462 178.251 0.211 RESID 50 (Y): CA 64.368 64.368 61.328 3.040 RESID 50 (Y): CB 37.345 37.345 38.104 -0.759 RESID 50 (Y): H 7.676 7.676 7.672 0.004 RESID 51 (F): N 119.480 119.480 118.096 1.384 RESID 51 (F): HA 4.711 4.711 4.450 0.261 RESID 51 (F): C 178.720 178.720 178.067 0.653 RESID 51 (F): CA 58.958 58.958 60.233 -1.275 RESID 51 (F): CB 37.771 37.771 38.084 -0.313 RESID 51 (F): H 9.013 9.013 8.337 0.676 RESID 52 (L): N 120.365 120.365 120.828 -0.463 RESID 52 (L): HA 4.093 4.093 3.977 0.116 RESID 52 (L): C 180.229 180.229 179.006 1.223 RESID 52 (L): CA 58.252 58.252 58.557 -0.305 RESID 52 (L): CB 42.160 42.160 41.536 0.624 RESID 52 (L): H 8.906 8.906 8.510 0.396 RESID 53 (R): N 119.294 119.294 118.798 0.496 RESID 53 (R): HA 3.929 3.929 3.943 -0.014 RESID 53 (R): C 179.087 179.087 178.480 0.607 RESID 53 (R): CA 59.580 59.580 59.709 -0.129 RESID 53 (R): CB 31.418 31.418 29.904 1.514 RESID 53 (R): H 7.846 7.846 8.279 -0.433 RESID 54 (A): N 121.351 121.351 122.074 -0.723 RESID 54 (A): HA 3.693 3.693 3.832 -0.139 RESID 54 (A): C 177.631 177.631 179.135 -1.504 RESID 54 (A): CA 55.115 55.115 55.582 -0.467 RESID 54 (A): CB 17.612 17.612 18.330 -0.718 RESID 54 (A): H 8.892 8.892 8.211 0.681 RESID 55 (K): N 117.135 117.135 118.527 -1.392 RESID 55 (K): HA 3.835 3.835 4.337 -0.502 RESID 55 (K): C 176.970 176.970 178.857 -1.887 RESID 55 (K): CA 60.725 60.725 59.162 1.563 RESID 55 (K): CB 32.602 32.602 32.331 0.271 RESID 55 (K): H 8.626 8.626 8.089 0.537 RESID 56 (K): N 116.695 116.695 120.134 -3.439 RESID 56 (K): HA 4.171 4.171 4.103 0.068 RESID 56 (K): C 180.037 180.037 179.003 1.034 RESID 56 (K): CA 59.606 59.606 59.700 -0.094 RESID 56 (K): CB 32.349 32.349 32.364 -0.015 RESID 56 (K): H 7.652 7.652 7.898 -0.246 RESID 57 (V): N 120.809 120.809 119.205 1.604 RESID 57 (V): HA 3.753 3.753 3.686 0.067 RESID 57 (V): C 178.174 178.174 178.160 0.014 RESID 57 (V): CA 66.226 66.226 66.400 -0.173 RESID 57 (V): CB 31.424 31.424 31.399 0.025 RESID 57 (V): H 7.583 7.583 7.818 -0.235 RESID 58 (F): N 118.864 118.864 119.054 -0.190 RESID 58 (F): HA 4.521 4.521 4.069 0.452 RESID 58 (F): C 179.187 179.187 177.727 1.460 RESID 58 (F): CA 59.849 59.849 61.515 -1.666 RESID 58 (F): CB 37.753 37.753 37.926 -0.173 RESID 58 (F): H 8.871 8.871 8.196 0.675 RESID 59 (D): N 119.714 119.714 119.583 0.131 RESID 59 (D): HA 4.444 4.444 4.368 0.076 RESID 59 (D): C 180.066 180.066 178.433 1.633 RESID 59 (D): CA 57.201 57.201 57.281 -0.080 RESID 59 (D): CB 39.713 39.713 40.848 -1.135 RESID 59 (D): H 9.157 9.157 8.167 0.990 RESID 60 (A): N 124.290 124.290 121.083 3.207 RESID 60 (A): HA 4.087 4.087 3.977 0.110 RESID 60 (A): C 179.389 179.389 179.123 0.266 RESID 60 (A): CA 54.760 54.760 54.144 0.616 RESID 60 (A): CB 18.025 18.025 18.586 -0.561 RESID 60 (A): H 7.742 7.742 7.728 0.014 RESID 61 (E): N 114.493 114.493 115.440 -0.947 RESID 61 (E): HA 4.259 4.259 4.115 0.144 RESID 61 (E): C 175.970 175.970 175.873 0.097 RESID 61 (E): CA 55.049 55.049 56.349 -1.300 RESID 61 (E): CB 29.724 29.724 29.838 -0.114 RESID 61 (E): H 7.908 7.908 7.704 0.204 RESID 62 (H): N 115.130 115.130 113.030 2.100 RESID 62 (H): HA 4.264 4.264 4.371 -0.107 RESID 62 (H): C 173.916 173.916 174.320 -0.404 RESID 62 (H): CA 56.531 56.531 56.820 -0.289 RESID 62 (H): CB 26.039 26.039 27.295 -1.256 RESID 62 (H): H 7.830 7.830 7.200 0.630 RESID 63 (D): N 118.507 118.507 120.235 -1.728 RESID 63 (D): HA 4.854 4.854 4.835 0.019 RESID 63 (D): C 176.143 176.143 176.456 -0.313 RESID 63 (D): CA 52.127 52.127 52.601 -0.474 RESID 63 (D): CB 40.068 40.068 41.039 -0.971 RESID 63 (D): H 8.521 8.521 8.035 0.486 RESID 64 (T): N 119.037 119.037 121.324 -2.287 RESID 64 (T): HA 3.869 3.869 4.112 -0.243 RESID 64 (T): C 176.814 176.814 175.569 1.245 RESID 64 (T): CA 65.198 65.198 64.745 0.453 RESID 64 (T): CB 68.315 68.315 69.077 -0.762 RESID 64 (T): H 7.907 7.907 8.234 -0.327 RESID 65 (D): N 122.892 122.892 120.622 2.270 RESID 65 (D): HA 4.287 4.287 4.441 -0.154 RESID 65 (D): C 178.326 178.326 178.241 0.085 RESID 65 (D): CA 57.350 57.350 57.406 -0.056 RESID 65 (D): CB 41.121 41.121 40.528 0.593 RESID 65 (D): H 8.375 8.375 7.865 0.510 RESID 66 (G): N 109.334 109.334 106.668 2.666 RESID 66 (G): C 175.861 175.861 175.102 0.759 RESID 66 (G): CA 46.136 46.136 45.826 0.310 RESID 66 (G): H 8.234 8.234 7.548 0.686 RESID 67 (A): N 122.888 122.888 125.315 -2.427 RESID 67 (A): HA 3.892 3.892 4.041 -0.149 RESID 67 (A): C 179.384 179.384 179.051 0.333 RESID 67 (A): CA 55.960 55.960 54.990 0.970 RESID 67 (A): CB 18.611 18.611 18.689 -0.078 RESID 67 (A): H 7.949 7.949 7.583 0.366 RESID 68 (R): N 118.221 118.221 117.640 0.581 RESID 68 (R): HA 3.993 3.993 4.019 -0.026 RESID 68 (R): C 179.355 179.355 178.477 0.878 RESID 68 (R): CA 59.234 59.234 58.894 0.340 RESID 68 (R): CB 29.799 29.799 29.710 0.089 RESID 68 (R): H 7.917 7.917 8.254 -0.337 RESID 69 (R): N 120.551 120.551 120.204 0.347 RESID 69 (R): HA 3.923 3.923 4.053 -0.130 RESID 69 (R): C 179.120 179.120 177.941 1.179 RESID 69 (R): CA 59.310 59.310 58.953 0.357 RESID 69 (R): CB 29.189 29.189 30.053 -0.864 RESID 69 (R): H 7.749 7.749 7.295 0.454 RESID 70 (A): N 121.098 121.098 120.988 0.110 RESID 70 (A): HA 4.016 4.016 4.316 -0.300 RESID 70 (A): C 178.438 178.438 179.401 -0.963 RESID 70 (A): CA 55.536 55.536 54.807 0.729 RESID 70 (A): CB 17.216 17.216 18.651 -1.435 RESID 70 (A): H 8.245 8.245 7.817 0.428 RESID 71 (A): N 119.333 119.333 120.631 -1.298 RESID 71 (A): HA 4.047 4.047 4.112 -0.065 RESID 71 (A): C 180.219 180.219 179.266 0.953 RESID 71 (A): CA 55.083 55.083 54.939 0.144 RESID 71 (A): CB 18.198 18.198 18.235 -0.037 RESID 71 (A): H 8.565 8.565 8.375 0.190 RESID 72 (K): N 121.188 121.188 119.297 1.891 RESID 72 (K): HA 4.107 4.107 4.022 0.085 RESID 72 (K): C 179.155 179.155 178.722 0.433 RESID 72 (K): CA 59.271 59.271 59.450 -0.179 RESID 72 (K): CB 31.786 31.786 32.360 -0.574 RESID 72 (K): H 8.108 8.108 7.718 0.390 RESID 73 (S): N 116.976 116.976 115.459 1.517 RESID 73 (S): HA 3.957 3.957 4.258 -0.301 RESID 73 (S): C 176.394 176.394 176.680 -0.286 RESID 73 (S): CA 62.753 62.753 61.226 1.527 RESID 73 (S): CB 60.718 60.718 62.009 -1.291 RESID 73 (S): H 8.057 8.057 7.730 0.327 RESID 74 (L): N 123.741 123.741 122.873 0.868 RESID 74 (L): HA 3.831 3.831 3.898 -0.067 RESID 74 (L): C 176.704 176.704 178.565 -1.861 RESID 74 (L): CA 58.545 58.545 58.433 0.112 RESID 74 (L): CB 41.862 41.862 41.786 0.076 RESID 74 (L): H 8.341 8.341 7.783 0.558 RESID 75 (S): N 113.508 113.508 113.900 -0.392 RESID 75 (S): HA 4.277 4.277 4.316 -0.039 RESID 75 (S): C 177.668 177.668 176.744 0.924 RESID 75 (S): CA 61.926 61.926 61.508 0.417 RESID 75 (S): CB 62.702 62.702 63.055 -0.353 RESID 75 (S): H 8.055 8.055 7.987 0.068 RESID 76 (E): N 119.999 119.999 120.366 -0.367 RESID 76 (E): HA 4.041 4.041 4.110 -0.069 RESID 76 (E): C 178.836 178.836 178.255 0.581 RESID 76 (E): CA 58.928 58.928 58.766 0.162 RESID 76 (E): CB 29.684 29.684 29.660 0.024 RESID 76 (E): H 7.874 7.874 8.001 -0.127 RESID 77 (A): N 123.551 123.551 121.910 1.641 RESID 77 (A): HA 4.242 4.242 4.164 0.078 RESID 77 (A): C 180.005 180.005 179.830 0.175 RESID 77 (A): CA 55.031 55.031 54.417 0.614 RESID 77 (A): CB 18.237 18.237 18.844 -0.607 RESID 77 (A): H 8.043 8.043 7.450 0.593 RESID 78 (Y): N 116.371 116.371 117.444 -1.073 RESID 78 (Y): HA 4.418 4.418 4.213 0.205 RESID 78 (Y): C 178.901 178.901 178.115 0.786 RESID 78 (Y): CA 60.302 60.302 60.797 -0.495 RESID 78 (Y): CB 37.416 37.416 37.518 -0.102 RESID 78 (Y): H 8.699 8.699 8.415 0.284 RESID 79 (Q): N 116.649 116.649 118.448 -1.799 RESID 79 (Q): HA 4.212 4.212 4.073 0.139 RESID 79 (Q): C 177.778 177.778 178.344 -0.566 RESID 79 (Q): CA 57.922 57.922 58.839 -0.917 RESID 79 (Q): CB 28.659 28.659 28.102 0.557 RESID 79 (Q): H 7.667 7.667 8.125 -0.458 RESID 80 (K): N 118.855 118.855 117.961 0.894 RESID 80 (K): HA 4.293 4.293 4.232 0.061 RESID 80 (K): C 178.038 178.038 177.988 0.050 RESID 80 (K): CA 57.474 57.474 57.993 -0.519 RESID 80 (K): CB 32.816 32.816 32.420 0.396 RESID 80 (K): H 7.766 7.766 7.751 0.015 RESID 81 (V): N 117.863 117.863 118.070 -0.207 RESID 81 (V): HA 4.076 4.076 4.052 0.024 RESID 81 (V): C 176.805 176.805 177.554 -0.749 RESID 81 (V): CA 63.409 63.409 64.701 -1.292 RESID 81 (V): CB 32.423 32.423 32.614 -0.191 RESID 81 (V): H 7.821 7.821 7.363 0.458 RESID 82 (E): N 122.552 122.552 118.269 4.283 RESID 82 (E): HA 4.277 4.277 4.543 -0.266 RESID 82 (E): C 177.559 177.559 177.771 -0.212 RESID 82 (E): CA 57.300 57.300 56.423 0.877 RESID 82 (E): CB 29.927 29.927 29.818 0.109 RESID 82 (E): H 8.329 8.329 8.252 0.078 RESID 83 (G): N 109.040 109.040 108.476 0.564 RESID 83 (G): C 174.590 174.590 174.915 -0.325 RESID 83 (G): CA 45.530 45.530 45.678 -0.148 RESID 83 (G): H 8.309 8.309 8.357 -0.048 RESID 84 (S): N 115.258 115.258 115.317 -0.059 RESID 84 (S): HA 4.495 4.495 4.124 0.371 RESID 84 (S): C 175.217 175.217 175.184 0.033 RESID 84 (S): CA 58.580 58.580 59.957 -1.377 RESID 84 (S): CB 63.827 63.827 61.981 1.846 RESID 84 (S): H 8.180 8.180 8.276 -0.096 RESID 85 (G): N 110.681 110.681 109.995 0.686 RESID 85 (G): C 174.063 174.063 173.938 0.125 RESID 85 (G): CA 45.395 45.395 44.615 0.780 RESID 85 (G): H 8.472 8.472 8.054 0.418 RESID 86 (D): N 120.537 120.537 123.374 -2.837 RESID 86 (D): HA 4.597 4.597 4.292 0.305 RESID 86 (D): C 176.761 176.761 177.158 -0.397 RESID 86 (D): CA 54.451 54.451 55.717 -1.266 RESID 86 (D): CB 41.069 41.069 41.325 -0.256 RESID 86 (D): H 8.272 8.272 8.524 -0.252 RESID 87 (K): N 121.608 121.608 117.668 3.940 RESID 87 (K): HA 4.246 4.246 4.095 0.151 RESID 87 (K): C 177.342 177.342 177.306 0.036 RESID 87 (K): CA 56.545 56.545 56.997 -0.452 RESID 87 (K): CB 32.302 32.302 32.103 0.199 RESID 87 (K): H 8.344 8.344 8.053 0.291 RESID 88 (G): N 108.711 108.711 107.817 0.894 RESID 88 (G): C 174.216 174.216 174.055 0.161 RESID 88 (G): CA 45.339 45.339 45.165 0.174 RESID 88 (G): H 8.449 8.449 8.583 -0.134 RESID 89 (K): N 120.508 120.508 122.001 -1.493 RESID 89 (K): HA 4.266 4.266 4.456 -0.190 RESID 89 (K): C 176.464 176.464 176.569 -0.105 RESID 89 (K): CA 56.214 56.214 55.856 0.358 RESID 89 (K): CB 32.824 32.824 33.277 -0.453 RESID 89 (K): H 7.958 7.958 7.863 0.095 RESID 90 (I): N 121.127 121.127 119.538 1.589 RESID 90 (I): HA 4.091 4.091 3.929 0.162 RESID 90 (I): C 175.896 175.896 174.799 1.097 RESID 90 (I): CA 61.022 61.022 61.514 -0.492 RESID 90 (I): CB 38.488 38.488 37.081 1.407 RESID 90 (I): H 8.005 8.005 8.235 -0.230 RESID 91 (F): N 123.843 123.843 124.268 -0.425 RESID 91 (F): HA 4.615 4.615 4.769 -0.154 RESID 91 (F): C 175.327 175.327 175.693 -0.366 RESID 91 (F): CA 57.565 57.565 57.426 0.139 RESID 91 (F): CB 39.457 39.457 40.255 -0.798 RESID 91 (F): H 8.283 8.283 8.021 0.262 RESID 92 (Q): N 122.349 122.349 124.771 -2.422 RESID 92 (Q): HA 4.296 4.296 4.256 0.040 RESID 92 (Q): C 175.338 175.338 174.286 1.052 RESID 92 (Q): CA 55.492 55.492 54.934 0.558 RESID 92 (Q): CB 29.708 29.708 29.893 -0.185 RESID 92 (Q): H 8.212 8.212 7.860 0.352 RESID 93 (K): N 123.137 123.137 119.459 3.678 RESID 93 (K): HA 4.250 4.250 4.277 -0.027 RESID 93 (K): C 176.492 176.492 176.586 -0.094 RESID 93 (K): CA 56.272 56.272 56.176 0.096 RESID 93 (K): CB 33.055 33.055 33.054 0.001 RESID 93 (K): H 8.364 8.364 8.223 0.141 RESID 94 (E): N 122.671 122.671 123.785 -1.114 RESID 94 (E): HA 4.246 4.246 4.370 -0.124 RESID 94 (E): C 177.008 177.008 176.675 0.333 RESID 94 (E): CA 56.848 56.848 55.486 1.362 RESID 94 (E): CB 30.054 30.054 28.978 1.076 RESID 94 (E): H 8.571 8.571 8.594 -0.023 RESID 95 (G): N 110.337 110.337 112.226 -1.889 RESID 95 (G): C 174.070 174.070 174.616 -0.546 RESID 95 (G): CA 45.191 45.191 45.413 -0.222 RESID 95 (G): H 8.490 8.490 8.305 0.185 RESID 96 (E): N 120.183 120.183 123.108 -2.925 RESID 96 (E): HA 4.339 4.339 4.434 -0.095 RESID 96 (E): C 176.463 176.463 176.038 0.425 RESID 96 (E): CA 56.204 56.204 54.786 1.418 RESID 96 (E): CB 30.433 30.433 30.641 -0.208 RESID 96 (E): H 8.142 8.142 8.305 -0.163 RESID 97 (S): N 116.979 116.979 115.790 1.189 RESID 97 (S): HA 4.472 4.472 4.438 0.034 RESID 97 (S): C 174.162 174.162 174.541 -0.379 RESID 97 (S): CA 58.070 58.070 58.691 -0.621 RESID 97 (S): CB 63.710 63.710 62.797 0.913 RESID 97 (S): H 8.381 8.381 8.392 -0.011 RESID 98 (I): N 122.626 122.626 120.911 1.715 RESID 98 (I): HA 4.201 4.201 4.522 -0.321 RESID 98 (I): C 175.921 175.921 175.396 0.525 RESID 98 (I): CA 60.947 60.947 60.695 0.252 RESID 98 (I): CB 38.616 38.616 39.397 -0.781 RESID 98 (I): H 8.216 8.216 8.159 0.057 RESID 99 (L): N 126.765 126.765 126.097 0.668 RESID 99 (L): HA 4.399 4.399 4.521 -0.122 RESID 99 (L): C 176.093 176.093 177.506 -1.413 RESID 99 (L): CA 54.853 54.853 54.935 -0.082 RESID 99 (L): CB 42.135 42.135 42.383 -0.248 RESID 99 (L): H 8.326 8.326 8.553 -0.227 N HA C CA CB H RESID 3 (S): 1.450 0.124 -1.513 -0.043 -0.509 0.040 RESID 4 (P): ----- 0.477 -0.157 -0.049 0.061 ----- RESID 5 (D): -1.233 0.027 1.114 -0.098 -0.004 -0.291 RESID 6 (E): 1.685 0.066 0.291 -0.738 0.036 0.241 RESID 7 (N): 2.407 -0.017 -0.785 -0.893 -1.558 0.707 RESID 8 (I): -0.238 -0.001 ----- 1.094 -0.104 0.775 RESID 9 (A): -0.122 0.071 1.179 0.153 -0.341 0.166 RESID 10 (K): -0.118 -0.011 1.069 0.185 -0.494 0.308 RESID 11 (F): 3.620 0.396 -0.040 0.367 0.901 0.720 RESID 12 (E): 2.337 -0.039 0.713 0.402 0.247 1.032 RESID 13 (K): 0.393 -0.020 0.402 0.367 -0.237 0.106 RESID 14 (A): 1.814 0.008 1.034 0.046 -0.308 0.157 RESID 15 (Y): ----- -0.357 -1.454 1.225 -0.792 0.962 RESID 16 (K): 1.225 0.176 0.099 0.755 0.418 0.173 RESID 17 (K): -0.851 0.113 ----- -0.783 -0.161 0.411 RESID 18 (A): -0.436 0.328 0.252 -1.093 0.657 -0.060 RESID 19 (E): 2.397 0.317 0.928 0.596 0.437 0.696 RESID 20 (E): 0.021 -0.076 -0.182 -0.036 0.029 0.109 RESID 21 (L): 0.184 0.060 0.438 -0.551 -0.494 -0.101 RESID 22 (N): 4.307 -0.042 -0.155 -0.140 0.903 0.308 RESID 23 (Q): 0.034 0.035 0.256 -0.573 0.800 0.402 RESID 24 (G): 1.293 ----- 0.013 0.852 ----- 0.048 RESID 25 (E): -1.375 -0.086 -1.960 0.694 -0.162 0.823 RESID 26 (L): ----- 0.106 1.176 -0.298 -0.695 -0.459 RESID 27 (M): 2.973 -0.351 ----- 0.130 2.205 -0.135 RESID 28 (G): -0.643 ----- -0.884 1.226 ----- 0.531 RESID 29 (R): -1.245 -0.038 -0.627 0.752 0.173 0.178 RESID 30 (A): -2.049 0.056 -0.080 0.690 -0.071 -0.203 RESID 31 (L): -2.354 0.143 -0.562 0.448 0.828 0.396 RESID 32 (Y): -1.966 -0.269 -1.227 -0.271 0.088 0.025 RESID 33 (N): -0.499 -0.174 0.577 -0.368 -1.674 0.269 RESID 34 (I): 1.021 -0.296 0.172 0.905 0.490 -0.045 RESID 35 (G): -0.035 ----- -0.703 1.916 ----- 0.101 RESID 36 (L): -1.801 0.053 1.633 0.168 0.129 0.322 RESID 37 (E): 1.629 0.002 0.127 -0.313 0.812 0.023 RESID 38 (K): -0.664 -0.106 0.508 -0.841 -1.030 0.607 RESID 39 (N): 0.702 -0.287 1.240 0.194 -0.076 0.118 RESID 40 (K): 1.992 -0.172 -0.026 0.833 0.353 0.076 RESID 41 (M): -1.970 0.132 -0.733 -0.559 1.088 -0.225 RESID 42 (G): 1.446 ----- -0.062 0.164 ----- 0.311 RESID 43 (K): 2.001 0.224 0.491 -1.357 -0.694 0.027 RESID 44 (V): -0.535 0.036 -0.349 -0.740 -0.021 -0.266 RESID 45 (K): -0.647 0.073 0.985 -0.276 -0.202 -0.053 RESID 46 (E): -0.123 -0.175 -0.407 0.056 0.644 -0.514 RESID 47 (A): -0.862 -0.278 -1.146 0.811 0.004 0.386 RESID 48 (I): -2.083 -0.144 -1.122 0.367 0.615 -0.102 RESID 49 (E): -1.948 0.034 0.886 -0.138 -0.112 -0.551 RESID 50 (Y): -1.770 -0.387 0.211 3.040 -0.759 0.004 RESID 51 (F): 1.384 0.261 0.653 -1.275 -0.313 0.676 RESID 52 (L): -0.463 0.116 1.223 -0.305 0.624 0.396 RESID 53 (R): 0.496 -0.014 0.607 -0.129 1.514 -0.433 RESID 54 (A): -0.723 -0.139 -1.504 -0.467 -0.718 0.681 RESID 55 (K): -1.392 -0.502 -1.887 1.563 0.271 0.537 RESID 56 (K): -3.439 0.068 1.034 -0.094 -0.015 -0.246 RESID 57 (V): 1.604 0.067 0.014 -0.173 0.025 -0.235 RESID 58 (F): -0.190 0.452 1.460 -1.666 -0.173 0.675 RESID 59 (D): 0.131 0.076 1.633 -0.080 -1.135 0.990 RESID 60 (A): 3.207 0.110 0.266 0.616 -0.561 0.014 RESID 61 (E): -0.947 0.144 0.097 -1.300 -0.114 0.204 RESID 62 (H): 2.100 -0.107 -0.404 -0.289 -1.256 0.630 RESID 63 (D): -1.728 0.019 -0.313 -0.474 -0.971 0.486 RESID 64 (T): -2.287 -0.243 1.245 0.453 -0.762 -0.327 RESID 65 (D): 2.270 -0.154 0.085 -0.056 0.593 0.510 RESID 66 (G): 2.666 ----- 0.759 0.310 ----- 0.686 RESID 67 (A): -2.427 -0.149 0.333 0.970 -0.078 0.366 RESID 68 (R): 0.581 -0.026 0.878 0.340 0.089 -0.337 RESID 69 (R): 0.347 -0.130 1.179 0.357 -0.864 0.454 RESID 70 (A): 0.110 -0.300 -0.963 0.729 -1.435 0.428 RESID 71 (A): -1.298 -0.065 0.953 0.144 -0.037 0.190 RESID 72 (K): 1.891 0.085 0.433 -0.179 -0.574 0.390 RESID 73 (S): 1.517 -0.301 -0.286 1.527 -1.291 0.327 RESID 74 (L): 0.868 -0.067 -1.861 0.112 0.076 0.558 RESID 75 (S): -0.392 -0.039 0.924 0.417 -0.353 0.068 RESID 76 (E): -0.367 -0.069 0.581 0.162 0.024 -0.127 RESID 77 (A): 1.641 0.078 0.175 0.614 -0.607 0.593 RESID 78 (Y): -1.073 0.205 0.786 -0.495 -0.102 0.284 RESID 79 (Q): -1.799 0.139 -0.566 -0.917 0.557 -0.458 RESID 80 (K): 0.894 0.061 0.050 -0.519 0.396 0.015 RESID 81 (V): -0.207 0.024 -0.749 -1.292 -0.191 0.458 RESID 82 (E): 4.283 -0.266 -0.212 0.877 0.109 0.078 RESID 83 (G): 0.564 ----- -0.325 -0.148 ----- -0.048 RESID 84 (S): -0.059 0.371 0.033 -1.377 1.846 -0.096 RESID 85 (G): 0.686 ----- 0.125 0.780 ----- 0.418 RESID 86 (D): -2.837 0.305 -0.397 -1.266 -0.256 -0.252 RESID 87 (K): 3.940 0.151 0.036 -0.452 0.199 0.291 RESID 88 (G): 0.894 ----- 0.161 0.174 ----- -0.134 RESID 89 (K): -1.493 -0.190 -0.105 0.358 -0.453 0.095 RESID 90 (I): 1.589 0.162 1.097 -0.492 1.407 -0.230 RESID 91 (F): -0.425 -0.154 -0.366 0.139 -0.798 0.262 RESID 92 (Q): -2.422 0.040 1.052 0.558 -0.185 0.352 RESID 93 (K): 3.678 -0.027 -0.094 0.096 0.001 0.141 RESID 94 (E): -1.114 -0.124 0.333 1.362 1.076 -0.023 RESID 95 (G): -1.889 ----- -0.546 -0.222 ----- 0.185 RESID 96 (E): -2.925 -0.095 0.425 1.418 -0.208 -0.163 RESID 97 (S): 1.189 0.034 -0.379 -0.621 0.913 -0.011 RESID 98 (I): 1.715 -0.321 0.525 0.252 -0.781 0.057 RESID 99 (L): 0.668 -0.122 -1.413 -0.082 -0.248 -0.227 DATA CS_STAT_INFO N RMS: 1.751 ppm Count: 94 Average Difference: -0.196 +/- 1.749 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 108 Average Difference: 0.031 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.819 ppm Count: 95 Average Difference: -0.086 +/- 0.819 ppm DATA CS_STAT_INFO CA RMS: 0.776 ppm Count: 98 Average Difference: -0.086 +/- 0.775 ppm DATA CS_STAT_INFO CB RMS: 0.713 ppm Count: 88 Average Difference: 0.038 +/- 0.716 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 96 Average Difference: -0.184 +/- 0.356 ppm