For BMRB entry 25514: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.533 -0.503 RESID 1 (M): C 172.238 172.238 176.757 -4.519 RESID 1 (M): CA 55.003 55.003 54.571 0.432 RESID 1 (M): CB 32.969 32.969 32.854 0.115 RESID 2 (A): N 126.897 126.897 126.306 0.591 RESID 2 (A): HA 4.299 4.299 4.295 0.004 RESID 2 (A): C 176.894 176.894 177.200 -0.306 RESID 2 (A): CA 52.535 52.535 51.441 1.094 RESID 2 (A): CB 19.138 19.138 19.427 -0.289 RESID 2 (A): H 8.666 8.666 8.085 0.581 RESID 3 (D): N 120.071 120.071 121.864 -1.793 RESID 3 (D): HA 4.468 4.468 4.538 -0.070 RESID 3 (D): C 176.349 176.349 176.383 -0.034 RESID 3 (D): CA 54.251 54.251 53.756 0.495 RESID 3 (D): CB 41.147 41.147 41.767 -0.620 RESID 3 (D): H 8.330 8.330 8.242 0.088 RESID 4 (Q): N 120.940 120.940 118.312 2.628 RESID 4 (Q): HA 4.230 4.230 4.245 -0.015 RESID 4 (Q): C 176.109 176.109 176.459 -0.350 RESID 4 (Q): CA 56.053 56.053 56.585 -0.532 RESID 4 (Q): CB 29.217 29.217 28.902 0.315 RESID 4 (Q): H 8.341 8.341 8.598 -0.257 RESID 5 (R): N 121.419 121.419 119.053 2.366 RESID 5 (R): HA 4.199 4.199 4.420 -0.221 RESID 5 (R): C 176.414 176.414 175.491 0.923 RESID 5 (R): CA 56.460 56.460 54.941 1.519 RESID 5 (R): CB 30.536 30.536 29.696 0.840 RESID 5 (R): H 8.298 8.298 7.668 0.630 RESID 6 (Q): N 120.823 120.823 115.886 4.937 RESID 6 (Q): HA 4.142 4.142 4.081 0.061 RESID 6 (Q): C 175.835 175.835 175.603 0.232 RESID 6 (Q): CA 56.027 56.027 56.973 -0.946 RESID 6 (Q): CB 28.991 28.991 27.404 1.587 RESID 6 (Q): H 8.288 8.288 8.001 0.287 RESID 7 (R): N 121.497 121.497 121.560 -0.063 RESID 7 (R): HA 4.239 4.239 4.399 -0.160 RESID 7 (R): C 176.109 176.109 176.274 -0.165 RESID 7 (R): CA 56.075 56.075 56.634 -0.559 RESID 7 (R): CB 30.913 30.913 30.371 0.542 RESID 7 (R): H 8.127 8.127 8.703 -0.576 RESID 8 (S): N 117.424 117.424 115.421 2.003 RESID 8 (S): HA 4.457 4.457 4.552 -0.095 RESID 8 (S): C 173.743 173.743 174.041 -0.298 RESID 8 (S): CA 57.277 57.277 58.462 -1.185 RESID 8 (S): CB 65.869 65.869 63.544 2.325 RESID 8 (S): H 8.701 8.701 7.981 0.720 RESID 12 (S): N 118.043 118.043 119.433 -1.390 RESID 12 (S): HA 4.415 4.415 4.773 -0.358 RESID 12 (S): C 175.451 175.451 175.320 0.131 RESID 12 (S): CA 58.897 58.897 58.174 0.723 RESID 12 (S): CB 65.004 65.004 64.458 0.546 RESID 12 (S): H 8.114 8.114 8.322 -0.208 RESID 13 (G): N 119.209 119.209 112.197 7.012 RESID 13 (G): C 173.208 173.208 175.581 -2.373 RESID 13 (G): CA 47.220 47.220 46.668 0.552 RESID 13 (G): H 11.145 11.145 8.993 2.152 RESID 14 (E): N 114.736 114.736 119.949 -5.213 RESID 14 (E): HA 4.706 4.706 4.460 0.246 RESID 14 (E): C 179.762 179.762 177.985 1.777 RESID 14 (E): CA 56.887 56.887 58.217 -1.330 RESID 14 (E): CB 33.808 33.808 29.012 4.796 RESID 14 (E): H 8.819 8.819 8.664 0.155 RESID 15 (S): N 121.815 121.815 114.776 7.039 RESID 15 (S): HA 3.996 3.996 4.148 -0.152 RESID 15 (S): C 177.835 177.835 175.740 2.095 RESID 15 (S): CA 64.134 64.134 58.616 5.518 RESID 15 (S): CB 61.933 61.933 63.444 -1.511 RESID 15 (S): H 9.877 9.877 7.613 2.264 RESID 16 (L): N 122.781 122.781 121.880 0.901 RESID 16 (L): HA 3.918 3.918 3.953 -0.035 RESID 16 (L): C 178.520 178.520 178.110 0.410 RESID 16 (L): CA 57.487 57.487 58.351 -0.864 RESID 16 (L): CB 41.022 41.022 41.340 -0.318 RESID 16 (L): H 9.039 9.039 7.838 1.201 RESID 17 (Y): N 113.879 113.879 112.545 1.334 RESID 17 (Y): HA 3.692 3.692 4.588 -0.896 RESID 17 (Y): C 179.459 179.459 178.269 1.190 RESID 17 (Y): CA 62.280 62.280 59.396 2.884 RESID 17 (Y): CB 37.124 37.124 37.360 -0.236 RESID 17 (Y): H 6.659 6.659 8.076 -1.417 RESID 18 (H): N 117.389 117.389 119.051 -1.662 RESID 18 (H): HA 4.602 4.602 4.380 0.222 RESID 18 (H): CA 58.136 58.136 58.886 -0.750 RESID 18 (H): CB 28.081 28.081 30.225 -2.144 RESID 18 (H): H 7.925 7.925 7.382 0.543 RESID 19 (V): N 121.341 121.341 116.924 4.417 RESID 19 (V): HA 3.707 3.707 3.788 -0.081 RESID 19 (V): C 176.333 176.333 176.392 -0.059 RESID 19 (V): CA 65.840 65.840 65.733 0.107 RESID 19 (V): CB 31.422 31.422 32.496 -1.074 RESID 19 (V): H 7.872 7.872 7.905 -0.033 RESID 20 (L): N 114.766 114.766 110.638 4.128 RESID 20 (L): HA 4.329 4.329 4.778 -0.449 RESID 20 (L): C 176.081 176.081 176.620 -0.539 RESID 20 (L): CA 53.508 53.508 54.060 -0.552 RESID 20 (L): CB 42.723 42.723 42.745 -0.021 RESID 20 (L): H 6.604 6.604 7.260 -0.656 RESID 21 (G): N 109.076 109.076 107.502 1.574 RESID 21 (G): C 174.358 174.358 173.832 0.526 RESID 21 (G): CA 46.360 46.360 45.314 1.046 RESID 21 (G): H 7.941 7.941 8.136 -0.195 RESID 22 (L): N 119.508 119.508 121.062 -1.554 RESID 22 (L): HA 4.743 4.743 4.712 0.031 RESID 22 (L): C 174.915 174.915 174.181 0.734 RESID 22 (L): CA 52.887 52.887 54.171 -1.284 RESID 22 (L): CB 46.070 46.070 45.666 0.404 RESID 22 (L): H 7.821 7.821 7.567 0.254 RESID 23 (D): N 118.798 118.798 120.684 -1.886 RESID 23 (D): HA 4.662 4.662 4.780 -0.118 RESID 23 (D): C 175.124 175.124 175.749 -0.625 RESID 23 (D): CA 52.211 52.211 53.874 -1.663 RESID 23 (D): CB 43.333 43.333 42.188 1.145 RESID 23 (D): H 8.015 8.015 8.576 -0.561 RESID 24 (K): N 116.031 116.031 119.266 -3.235 RESID 24 (K): HA 2.198 2.198 3.785 -1.587 RESID 24 (K): C 175.965 175.965 175.610 0.355 RESID 24 (K): CA 57.408 57.408 57.869 -0.461 RESID 24 (K): CB 32.423 32.423 30.343 2.080 RESID 24 (K): H 7.852 7.852 8.567 -0.715 RESID 25 (N): N 114.282 114.282 116.371 -2.089 RESID 25 (N): HA 4.447 4.447 4.705 -0.258 RESID 25 (N): C 175.173 175.173 175.477 -0.304 RESID 25 (N): CA 52.944 52.944 53.410 -0.466 RESID 25 (N): CB 37.763 37.763 38.968 -1.205 RESID 25 (N): H 7.591 7.591 8.408 -0.817 RESID 26 (A): N 122.946 122.946 123.282 -0.336 RESID 26 (A): HA 4.359 4.359 4.466 -0.107 RESID 26 (A): C 177.963 177.963 176.847 1.116 RESID 26 (A): CA 52.934 52.934 51.423 1.511 RESID 26 (A): CB 20.958 20.958 20.711 0.247 RESID 26 (A): H 7.565 7.565 7.615 -0.050 RESID 27 (T): N 112.986 112.986 111.557 1.429 RESID 27 (T): HA 4.588 4.588 4.366 0.222 RESID 27 (T): C 176.027 176.027 175.960 0.067 RESID 27 (T): CA 60.422 60.422 61.070 -0.648 RESID 27 (T): CB 71.773 71.773 70.631 1.142 RESID 27 (T): H 9.054 9.054 8.169 0.885 RESID 28 (S): N 115.865 115.865 115.994 -0.129 RESID 28 (S): HA 3.914 3.914 4.196 -0.282 RESID 28 (S): C 176.652 176.652 175.218 1.434 RESID 28 (S): CA 62.453 62.453 61.776 0.677 RESID 28 (S): CB 62.412 62.412 62.856 -0.444 RESID 28 (S): H 9.070 9.070 8.680 0.390 RESID 29 (D): N 120.040 120.040 121.344 -1.304 RESID 29 (D): HA 4.409 4.409 4.588 -0.179 RESID 29 (D): C 178.081 178.081 177.705 0.376 RESID 29 (D): CA 57.769 57.769 57.246 0.523 RESID 29 (D): CB 40.973 40.973 41.560 -0.587 RESID 29 (D): H 8.135 8.135 7.864 0.271 RESID 30 (D): N 120.930 120.930 120.616 0.314 RESID 30 (D): HA 4.361 4.361 4.512 -0.151 RESID 30 (D): C 179.367 179.367 178.971 0.396 RESID 30 (D): CA 57.678 57.678 57.503 0.175 RESID 30 (D): CB 40.986 40.986 41.002 -0.015 RESID 30 (D): H 7.831 7.831 7.562 0.269 RESID 31 (I): N 121.829 121.829 119.984 1.845 RESID 31 (I): HA 3.505 3.505 3.670 -0.165 RESID 31 (I): C 177.197 177.197 177.821 -0.624 RESID 31 (I): CA 65.566 65.566 65.135 0.431 RESID 31 (I): CB 38.370 38.370 36.959 1.411 RESID 31 (I): H 8.155 8.155 7.819 0.336 RESID 32 (K): N 119.499 119.499 118.562 0.937 RESID 32 (K): HA 4.061 4.061 4.257 -0.196 RESID 32 (K): C 178.954 178.954 179.602 -0.648 RESID 32 (K): CA 60.749 60.749 58.529 2.220 RESID 32 (K): CB 32.657 32.657 31.889 0.768 RESID 32 (K): H 8.134 8.134 7.651 0.483 RESID 33 (K): N 118.935 118.935 120.356 -1.421 RESID 33 (K): HA 3.958 3.958 4.096 -0.138 RESID 33 (K): C 179.631 179.631 179.156 0.475 RESID 33 (K): CA 60.008 60.008 58.808 1.200 RESID 33 (K): CB 32.760 32.760 31.718 1.042 RESID 33 (K): H 8.327 8.327 8.021 0.306 RESID 34 (S): N 115.063 115.063 114.529 0.534 RESID 34 (S): HA 4.251 4.251 4.156 0.095 RESID 34 (S): C 176.422 176.422 176.231 0.191 RESID 34 (S): CA 61.804 61.804 62.012 -0.208 RESID 34 (S): CB 63.023 63.023 63.175 -0.152 RESID 34 (S): H 8.188 8.188 8.751 -0.563 RESID 35 (Y): N 119.277 119.277 121.498 -2.221 RESID 35 (Y): HA 3.881 3.881 4.363 -0.482 RESID 35 (Y): C 175.618 175.618 177.155 -1.537 RESID 35 (Y): CA 61.769 61.769 60.763 1.006 RESID 35 (Y): CB 38.836 38.836 38.349 0.487 RESID 35 (Y): H 8.477 8.477 7.442 1.035 RESID 36 (R): N 116.689 116.689 119.491 -2.802 RESID 36 (R): HA 3.441 3.441 3.380 0.061 RESID 36 (R): C 178.782 178.782 178.231 0.551 RESID 36 (R): CA 59.563 59.563 59.856 -0.293 RESID 36 (R): CB 29.868 29.868 30.102 -0.234 RESID 36 (R): H 7.958 7.958 8.173 -0.215 RESID 37 (K): N 116.988 116.988 118.847 -1.859 RESID 37 (K): HA 3.960 3.960 4.034 -0.074 RESID 37 (K): C 179.533 179.533 177.938 1.595 RESID 37 (K): CA 59.394 59.394 58.894 0.500 RESID 37 (K): CB 32.756 32.756 31.851 0.905 RESID 37 (K): H 7.326 7.326 8.011 -0.685 RESID 38 (L): N 120.813 120.813 118.847 1.966 RESID 38 (L): HA 4.018 4.018 4.392 -0.374 RESID 38 (L): C 178.418 178.418 178.453 -0.035 RESID 38 (L): CA 57.415 57.415 56.362 1.053 RESID 38 (L): CB 42.325 42.325 42.367 -0.042 RESID 38 (L): H 8.283 8.283 7.458 0.825 RESID 39 (A): N 122.663 122.663 123.182 -0.519 RESID 39 (A): HA 3.888 3.888 4.189 -0.301 RESID 39 (A): C 179.307 179.307 179.612 -0.305 RESID 39 (A): CA 55.369 55.369 55.401 -0.032 RESID 39 (A): CB 16.964 16.964 18.252 -1.288 RESID 39 (A): H 9.004 9.004 7.983 1.021 RESID 40 (L): N 114.589 114.589 113.109 1.480 RESID 40 (L): HA 4.019 4.019 4.337 -0.318 RESID 40 (L): C 178.908 178.908 177.765 1.143 RESID 40 (L): CA 57.302 57.302 56.193 1.109 RESID 40 (L): CB 41.988 41.988 40.748 1.240 RESID 40 (L): H 6.909 6.909 7.564 -0.655 RESID 41 (K): N 118.184 118.184 119.171 -0.987 RESID 41 (K): HA 3.827 3.827 4.143 -0.316 RESID 41 (K): C 178.253 178.253 176.929 1.324 RESID 41 (K): CA 58.743 58.743 57.650 1.093 RESID 41 (K): CB 32.937 32.937 33.263 -0.326 RESID 41 (K): H 7.172 7.172 7.487 -0.315 RESID 42 (Y): N 113.982 113.982 116.106 -2.124 RESID 42 (Y): HA 4.480 4.480 4.631 -0.151 RESID 42 (Y): C 173.188 173.188 174.850 -1.662 RESID 42 (Y): CA 58.062 58.062 57.860 0.202 RESID 42 (Y): CB 38.451 38.451 39.517 -1.066 RESID 42 (Y): H 7.749 7.749 8.158 -0.409 RESID 43 (H): N 120.738 120.738 122.087 -1.349 RESID 43 (H): HA 3.554 3.554 4.138 -0.584 RESID 43 (H): CA 56.601 56.601 54.117 2.483 RESID 43 (H): CB 30.944 30.944 31.052 -0.107 RESID 43 (H): H 7.181 7.181 7.614 -0.433 RESID 44 (P): HA 4.000 4.000 4.380 -0.380 RESID 44 (P): C 178.984 178.984 177.291 1.693 RESID 44 (P): CA 65.455 65.455 64.883 0.572 RESID 44 (P): CB 31.558 31.558 31.827 -0.269 RESID 45 (D): N 121.038 121.038 116.271 4.767 RESID 45 (D): HA 4.347 4.347 4.255 0.092 RESID 45 (D): C 177.804 177.804 176.917 0.887 RESID 45 (D): CA 56.514 56.514 55.982 0.532 RESID 45 (D): CB 40.045 40.045 40.292 -0.247 RESID 45 (D): H 10.495 10.495 8.254 2.241 RESID 46 (K): N 116.137 116.137 115.832 0.305 RESID 46 (K): HA 4.339 4.339 4.334 0.005 RESID 46 (K): C 175.542 175.542 176.402 -0.860 RESID 46 (K): CA 54.818 54.818 56.431 -1.613 RESID 46 (K): CB 33.138 33.138 34.396 -1.258 RESID 46 (K): H 7.495 7.495 7.794 -0.299 RESID 47 (N): N 117.774 117.774 118.668 -0.894 RESID 47 (N): HA 5.123 5.123 5.167 -0.044 RESID 47 (N): C 171.456 171.456 172.956 -1.500 RESID 47 (N): CA 51.543 51.543 51.074 0.469 RESID 47 (N): CB 41.347 41.347 39.499 1.848 RESID 47 (N): H 7.472 7.472 7.612 -0.140 RESID 48 (P): HA 4.351 4.351 4.479 -0.128 RESID 48 (P): C 177.232 177.232 177.321 -0.089 RESID 48 (P): CA 64.044 64.044 63.769 0.275 RESID 48 (P): CB 31.559 31.559 32.238 -0.679 RESID 49 (D): N 117.650 117.650 118.032 -0.382 RESID 49 (D): HA 4.381 4.381 4.266 0.115 RESID 49 (D): C 174.704 174.704 174.990 -0.286 RESID 49 (D): CA 54.508 54.508 55.233 -0.725 RESID 49 (D): CB 40.304 40.304 40.277 0.027 RESID 49 (D): H 8.648 8.648 8.637 0.011 RESID 50 (N): N 114.697 114.697 117.282 -2.585 RESID 50 (N): HA 5.178 5.178 5.095 0.083 RESID 50 (N): C 173.754 173.754 173.866 -0.112 RESID 50 (N): CA 50.185 50.185 50.821 -0.636 RESID 50 (N): CB 39.524 39.524 38.862 0.662 RESID 50 (N): H 7.358 7.358 7.852 -0.494 RESID 51 (P): HA 4.356 4.356 4.400 -0.044 RESID 51 (P): C 178.252 178.252 178.274 -0.022 RESID 51 (P): CA 64.656 64.656 64.374 0.282 RESID 51 (P): CB 32.069 32.069 32.356 -0.287 RESID 52 (E): N 118.533 118.533 119.679 -1.146 RESID 52 (E): HA 4.184 4.184 4.051 0.133 RESID 52 (E): C 178.703 178.703 178.688 0.015 RESID 52 (E): CA 58.865 58.865 59.268 -0.403 RESID 52 (E): CB 29.198 29.198 29.110 0.088 RESID 52 (E): H 8.047 8.047 8.214 -0.167 RESID 53 (A): N 122.127 122.127 121.753 0.374 RESID 53 (A): HA 3.968 3.968 4.283 -0.315 RESID 53 (A): C 178.536 178.536 179.621 -1.085 RESID 53 (A): CA 54.971 54.971 55.094 -0.123 RESID 53 (A): CB 17.817 17.817 18.198 -0.381 RESID 53 (A): H 7.611 7.611 8.723 -1.112 RESID 54 (A): N 119.528 119.528 120.467 -0.939 RESID 54 (A): HA 4.220 4.220 4.122 0.098 RESID 54 (A): C 180.836 180.836 179.236 1.600 RESID 54 (A): CA 55.152 55.152 55.260 -0.108 RESID 54 (A): CB 17.860 17.860 18.443 -0.583 RESID 54 (A): H 7.687 7.687 7.838 -0.151 RESID 55 (D): N 120.085 120.085 117.583 2.502 RESID 55 (D): HA 4.410 4.410 4.432 -0.022 RESID 55 (D): C 178.919 178.919 178.480 0.439 RESID 55 (D): CA 57.365 57.365 57.318 0.047 RESID 55 (D): CB 40.282 40.282 40.878 -0.596 RESID 55 (D): H 7.984 7.984 7.562 0.422 RESID 56 (K): N 120.921 120.921 119.330 1.591 RESID 56 (K): HA 3.903 3.903 4.147 -0.244 RESID 56 (K): C 178.810 178.810 178.663 0.147 RESID 56 (K): CA 58.376 58.376 58.038 0.338 RESID 56 (K): CB 30.911 30.911 31.612 -0.701 RESID 56 (K): H 7.774 7.774 8.047 -0.273 RESID 57 (F): N 120.024 120.024 119.609 0.415 RESID 57 (F): HA 3.999 3.999 4.188 -0.189 RESID 57 (F): C 177.531 177.531 176.877 0.654 RESID 57 (F): CA 61.493 61.493 60.617 0.876 RESID 57 (F): CB 39.055 39.055 39.233 -0.178 RESID 57 (F): H 8.834 8.834 8.741 0.093 RESID 58 (K): N 119.344 119.344 119.554 -0.210 RESID 58 (K): HA 3.926 3.926 4.025 -0.099 RESID 58 (K): C 179.141 179.141 177.943 1.198 RESID 58 (K): CA 59.907 59.907 58.707 1.200 RESID 58 (K): CB 32.240 32.240 32.450 -0.210 RESID 58 (K): H 7.857 7.857 7.372 0.485 RESID 59 (E): N 119.706 119.706 119.144 0.562 RESID 59 (E): HA 4.046 4.046 4.115 -0.069 RESID 59 (E): C 180.089 180.089 178.816 1.273 RESID 59 (E): CA 59.400 59.400 58.862 0.538 RESID 59 (E): CB 29.879 29.879 29.556 0.323 RESID 59 (E): H 7.724 7.724 7.616 0.108 RESID 60 (I): N 119.339 119.339 115.767 3.572 RESID 60 (I): HA 3.663 3.663 3.812 -0.149 RESID 60 (I): C 177.556 177.556 177.259 0.297 RESID 60 (I): CA 65.133 65.133 64.233 0.900 RESID 60 (I): CB 38.449 38.449 37.774 0.675 RESID 60 (I): H 8.378 8.378 7.985 0.393 RESID 61 (N): N 119.914 119.914 118.119 1.795 RESID 61 (N): HA 4.283 4.283 3.854 0.429 RESID 61 (N): C 177.775 177.775 176.483 1.292 RESID 61 (N): CA 56.606 56.606 56.037 0.569 RESID 61 (N): CB 38.219 38.219 38.102 0.117 RESID 61 (N): H 8.050 8.050 7.929 0.121 RESID 62 (N): N 119.459 119.459 117.124 2.335 RESID 62 (N): HA 4.280 4.280 4.463 -0.183 RESID 62 (N): C 175.797 175.797 176.856 -1.059 RESID 62 (N): CA 56.604 56.604 56.173 0.431 RESID 62 (N): CB 38.787 38.787 38.748 0.039 RESID 62 (N): H 8.041 8.041 7.261 0.780 RESID 63 (A): N 119.724 119.724 121.885 -2.161 RESID 63 (A): HA 3.666 3.666 3.938 -0.272 RESID 63 (A): C 178.412 178.412 178.404 0.008 RESID 63 (A): CA 55.469 55.469 54.234 1.234 RESID 63 (A): CB 18.577 18.577 18.227 0.350 RESID 63 (A): H 7.879 7.879 7.652 0.227 RESID 64 (H): N 114.572 114.572 119.948 -5.376 RESID 64 (H): HA 3.516 3.516 4.090 -0.574 RESID 64 (H): CA 60.180 60.180 59.333 0.847 RESID 64 (H): CB 29.842 29.842 29.276 0.566 RESID 64 (H): H 8.006 8.006 7.508 0.498 RESID 65 (A): N 122.304 122.304 119.634 2.670 RESID 65 (A): HA 3.478 3.478 3.830 -0.352 RESID 65 (A): C 179.614 179.614 178.988 0.626 RESID 65 (A): CA 54.927 54.927 53.858 1.069 RESID 65 (A): CB 18.014 18.014 19.554 -1.540 RESID 65 (A): H 7.955 7.955 8.639 -0.684 RESID 66 (I): N 116.608 116.608 117.730 -1.122 RESID 66 (I): HA 3.415 3.415 3.704 -0.289 RESID 66 (I): C 176.810 176.810 177.785 -0.975 RESID 66 (I): CA 63.632 63.632 63.567 0.065 RESID 66 (I): CB 37.688 37.688 36.130 1.558 RESID 66 (I): H 7.409 7.409 7.429 -0.020 RESID 67 (L): N 111.695 111.695 116.924 -5.229 RESID 67 (L): HA 3.654 3.654 3.975 -0.321 RESID 67 (L): C 177.460 177.460 178.882 -1.422 RESID 67 (L): CA 56.522 56.522 57.471 -0.949 RESID 67 (L): CB 41.923 41.923 41.661 0.262 RESID 67 (L): H 7.642 7.642 7.474 0.168 RESID 68 (T): N 103.350 103.350 109.239 -5.889 RESID 68 (T): HA 4.052 4.052 4.286 -0.234 RESID 68 (T): C 173.087 173.087 173.883 -0.796 RESID 68 (T): CA 61.460 61.460 62.236 -0.776 RESID 68 (T): CB 69.003 69.003 69.706 -0.703 RESID 68 (T): H 6.992 6.992 7.503 -0.511 RESID 69 (D): N 125.209 125.209 123.152 2.057 RESID 69 (D): HA 4.691 4.691 4.682 0.009 RESID 69 (D): C 174.971 174.971 175.981 -1.010 RESID 69 (D): CA 52.764 52.764 53.061 -0.297 RESID 69 (D): CB 42.661 42.661 42.273 0.388 RESID 69 (D): H 7.134 7.134 7.800 -0.665 RESID 70 (A): N 128.317 128.317 130.171 -1.854 RESID 70 (A): HA 3.890 3.890 4.037 -0.147 RESID 70 (A): C 179.960 179.960 179.070 0.890 RESID 70 (A): CA 55.809 55.809 54.867 0.942 RESID 70 (A): CB 18.483 18.483 18.864 -0.381 RESID 70 (A): H 8.750 8.750 8.829 -0.079 RESID 71 (T): N 113.220 113.220 115.495 -2.275 RESID 71 (T): HA 3.966 3.966 3.971 -0.005 RESID 71 (T): C 177.142 177.142 176.885 0.257 RESID 71 (T): CA 66.023 66.023 66.292 -0.269 RESID 71 (T): CB 68.397 68.397 68.840 -0.443 RESID 71 (T): H 7.955 7.955 7.884 0.071 RESID 72 (K): N 122.037 122.037 121.270 0.767 RESID 72 (K): HA 3.855 3.855 4.134 -0.279 RESID 72 (K): C 178.334 178.334 178.884 -0.550 RESID 72 (K): CA 59.919 59.919 59.075 0.843 RESID 72 (K): CB 32.946 32.946 31.801 1.145 RESID 72 (K): H 8.253 8.253 8.422 -0.169 RESID 73 (R): N 120.463 120.463 119.306 1.157 RESID 73 (R): HA 3.639 3.639 4.169 -0.530 RESID 73 (R): C 177.355 177.355 178.434 -1.079 RESID 73 (R): CA 60.655 60.655 59.031 1.625 RESID 73 (R): CB 28.808 28.808 29.784 -0.976 RESID 73 (R): H 9.232 9.232 8.486 0.746 RESID 74 (N): N 114.968 114.968 117.129 -2.161 RESID 74 (N): HA 4.420 4.420 4.623 -0.203 RESID 74 (N): C 177.960 177.960 177.387 0.573 RESID 74 (N): CA 56.604 56.604 55.803 0.801 RESID 74 (N): CB 38.661 38.661 38.105 0.556 RESID 74 (N): H 7.537 7.537 7.446 0.091 RESID 75 (I): N 118.531 118.531 120.458 -1.927 RESID 75 (I): HA 3.660 3.660 3.953 -0.293 RESID 75 (I): C 177.160 177.160 177.459 -0.299 RESID 75 (I): CA 65.134 65.134 63.368 1.766 RESID 75 (I): CB 38.671 38.671 38.083 0.588 RESID 75 (I): H 7.287 7.287 7.975 -0.688 RESID 76 (Y): N 122.674 122.674 122.085 0.589 RESID 76 (Y): HA 3.885 3.885 4.225 -0.340 RESID 76 (Y): C 177.613 177.613 177.526 0.087 RESID 76 (Y): CA 61.717 61.717 61.330 0.388 RESID 76 (Y): CB 39.310 39.310 38.307 1.003 RESID 76 (Y): H 8.933 8.933 8.769 0.164 RESID 77 (D): N 116.921 116.921 117.106 -0.185 RESID 77 (D): HA 4.420 4.420 4.227 0.193 RESID 77 (D): C 177.863 177.863 177.264 0.599 RESID 77 (D): CA 56.621 56.621 56.129 0.492 RESID 77 (D): CB 39.726 39.726 40.980 -1.254 RESID 77 (D): H 9.003 9.003 7.930 1.073 RESID 78 (K): N 117.429 117.429 117.168 0.261 RESID 78 (K): HA 3.933 3.933 4.145 -0.212 RESID 78 (K): C 177.446 177.446 176.995 0.451 RESID 78 (K): CA 58.137 58.137 57.146 0.991 RESID 78 (K): CB 33.982 33.982 34.285 -0.303 RESID 78 (K): H 7.036 7.036 7.633 -0.597 RESID 79 (Y): N 115.750 115.750 118.999 -3.249 RESID 79 (Y): HA 4.659 4.659 4.677 -0.018 RESID 79 (Y): C 175.863 175.863 175.907 -0.044 RESID 79 (Y): CA 56.617 56.617 57.250 -0.633 RESID 79 (Y): CB 42.109 42.109 39.536 2.573 RESID 79 (Y): H 8.381 8.381 8.491 -0.110 RESID 80 (G): N 110.036 110.036 110.051 -0.015 RESID 80 (G): C 174.776 174.776 175.449 -0.673 RESID 80 (G): CA 45.309 45.309 45.125 0.184 RESID 80 (G): H 8.256 8.256 8.572 -0.316 RESID 81 (S): N 123.218 123.218 116.194 7.024 RESID 81 (S): HA 4.238 4.238 4.389 -0.151 RESID 81 (S): C 178.239 178.239 177.119 1.120 RESID 81 (S): CA 65.413 65.413 61.027 4.386 RESID 81 (S): CB 63.134 63.134 63.046 0.088 RESID 81 (S): H 9.624 9.624 8.527 1.097 RESID 82 (L): N 123.646 123.646 121.249 2.397 RESID 82 (L): HA 4.237 4.237 4.211 0.026 RESID 82 (L): C 178.015 178.015 178.206 -0.191 RESID 82 (L): CA 58.128 58.128 58.110 0.018 RESID 82 (L): CB 41.623 41.623 41.451 0.172 RESID 82 (L): H 9.236 9.236 7.909 1.327 RESID 83 (G): N 105.974 105.974 106.692 -0.718 RESID 83 (G): C 174.858 174.858 176.408 -1.550 RESID 83 (G): CA 47.774 47.774 47.303 0.471 RESID 83 (G): H 7.515 7.515 8.331 -0.816 RESID 84 (L): N 119.433 119.433 122.910 -3.477 RESID 84 (L): HA 4.069 4.069 4.063 0.006 RESID 84 (L): C 179.079 179.079 178.561 0.518 RESID 84 (L): CA 57.585 57.585 57.626 -0.041 RESID 84 (L): CB 41.471 41.471 41.872 -0.401 RESID 84 (L): H 7.778 7.778 8.033 -0.255 RESID 85 (Y): N 121.542 121.542 120.540 1.002 RESID 85 (Y): HA 4.232 4.232 4.100 0.132 RESID 85 (Y): C 177.459 177.459 176.969 0.490 RESID 85 (Y): CA 61.132 61.132 61.153 -0.021 RESID 85 (Y): CB 38.557 38.557 38.213 0.344 RESID 85 (Y): H 7.896 7.896 8.427 -0.531 RESID 86 (V): N 120.172 120.172 117.119 3.053 RESID 86 (V): HA 3.227 3.227 3.590 -0.363 RESID 86 (V): C 178.004 178.004 177.124 0.880 RESID 86 (V): CA 66.465 66.465 63.680 2.785 RESID 86 (V): CB 31.405 31.405 32.524 -1.119 RESID 86 (V): H 8.490 8.490 7.722 0.768 RESID 87 (A): N 121.524 121.524 122.590 -1.066 RESID 87 (A): HA 3.691 3.691 4.099 -0.408 RESID 87 (A): C 179.885 179.885 179.143 0.742 RESID 87 (A): CA 54.528 54.528 55.301 -0.773 RESID 87 (A): CB 18.190 18.190 18.630 -0.440 RESID 87 (A): H 8.338 8.338 8.484 -0.146 RESID 88 (E): N 117.850 117.850 118.025 -0.175 RESID 88 (E): HA 3.859 3.859 4.065 -0.206 RESID 88 (E): C 178.059 178.059 178.621 -0.562 RESID 88 (E): CA 58.750 58.750 58.803 -0.053 RESID 88 (E): CB 29.509 29.509 29.306 0.203 RESID 88 (E): H 7.794 7.794 8.590 -0.796 RESID 89 (Q): N 116.020 116.020 117.180 -1.160 RESID 89 (Q): HA 3.661 3.661 4.088 -0.427 RESID 89 (Q): C 177.587 177.587 177.081 0.506 RESID 89 (Q): CA 57.104 57.104 57.754 -0.650 RESID 89 (Q): CB 28.684 28.684 29.205 -0.521 RESID 89 (Q): H 7.708 7.708 7.716 -0.008 RESID 90 (F): N 114.406 114.406 116.223 -1.817 RESID 90 (F): HA 4.703 4.703 4.634 0.069 RESID 90 (F): C 176.259 176.259 175.475 0.784 RESID 90 (F): CA 57.368 57.368 59.258 -1.890 RESID 90 (F): CB 40.165 40.165 41.601 -1.436 RESID 90 (F): H 8.227 8.227 8.127 0.100 RESID 91 (G): N 111.190 111.190 107.780 3.410 RESID 91 (G): C 175.285 175.285 173.547 1.738 RESID 91 (G): CA 45.021 45.021 44.804 0.217 RESID 91 (G): H 7.630 7.630 7.793 -0.163 RESID 92 (E): N 123.544 123.544 124.821 -1.277 RESID 92 (E): HA 3.807 3.807 3.937 -0.130 RESID 92 (E): C 177.916 177.916 177.397 0.519 RESID 92 (E): CA 59.398 59.398 59.497 -0.099 RESID 92 (E): CB 29.534 29.534 30.074 -0.540 RESID 92 (E): H 8.799 8.799 8.801 -0.002 RESID 93 (E): N 118.412 118.412 116.387 2.025 RESID 93 (E): HA 4.185 4.185 4.105 0.080 RESID 93 (E): C 176.779 176.779 177.291 -0.512 RESID 93 (E): CA 57.821 57.821 58.577 -0.756 RESID 93 (E): CB 28.796 28.796 28.968 -0.172 RESID 93 (E): H 9.413 9.413 8.814 0.599 RESID 94 (N): N 116.594 116.594 116.121 0.473 RESID 94 (N): HA 4.915 4.915 4.737 0.178 RESID 94 (N): C 175.691 175.691 177.390 -1.699 RESID 94 (N): CA 53.301 53.301 54.725 -1.424 RESID 94 (N): CB 39.786 39.786 39.578 0.208 RESID 94 (N): H 7.826 7.826 7.796 0.030 RESID 95 (V): N 120.021 120.021 116.003 4.018 RESID 95 (V): HA 3.681 3.681 4.169 -0.488 RESID 95 (V): C 176.290 176.290 177.094 -0.804 RESID 95 (V): CA 65.581 65.581 64.561 1.020 RESID 95 (V): CB 32.012 32.012 31.894 0.118 RESID 95 (V): H 7.375 7.375 7.744 -0.369 RESID 96 (N): N 116.386 116.386 118.425 -2.039 RESID 96 (N): HA 4.437 4.437 4.500 -0.063 RESID 96 (N): C 176.755 176.755 176.941 -0.186 RESID 96 (N): CA 55.782 55.782 56.026 -0.243 RESID 96 (N): CB 38.094 38.094 38.560 -0.466 RESID 96 (N): H 8.336 8.336 7.739 0.597 RESID 97 (T): N 111.167 111.167 112.581 -1.414 RESID 97 (T): HA 3.978 3.978 4.199 -0.221 RESID 97 (T): C 174.623 174.623 174.978 -0.355 RESID 97 (T): CA 63.526 63.526 64.254 -0.728 RESID 97 (T): CB 69.072 69.072 68.997 0.075 RESID 97 (T): H 7.561 7.561 7.717 -0.156 RESID 98 (Y): N 120.595 120.595 120.343 0.252 RESID 98 (Y): HA 3.959 3.959 4.400 -0.441 RESID 98 (Y): C 175.446 175.446 174.881 0.565 RESID 98 (Y): CA 59.747 59.747 60.141 -0.394 RESID 98 (Y): CB 39.033 39.033 40.210 -1.177 RESID 98 (Y): H 7.493 7.493 7.483 0.010 RESID 99 (F): N 117.597 117.597 116.695 0.902 RESID 99 (F): HA 4.467 4.467 4.452 0.015 RESID 99 (F): C 174.617 174.617 175.330 -0.713 RESID 99 (F): CA 58.158 58.158 58.273 -0.115 RESID 99 (F): CB 40.378 40.378 39.921 0.457 RESID 99 (F): H 7.391 7.391 7.933 -0.542 N HA C CA CB H RESID 2 (A): 0.591 0.004 -0.306 1.094 -0.289 0.581 RESID 3 (D): -1.793 -0.070 -0.034 0.495 -0.620 0.088 RESID 4 (Q): 2.628 -0.015 -0.350 -0.532 0.315 -0.257 RESID 5 (R): 2.366 -0.221 0.923 1.519 0.840 0.630 RESID 6 (Q): 4.937 0.061 0.232 -0.946 1.587 0.287 RESID 7 (R): -0.063 -0.160 -0.165 -0.559 0.542 -0.576 RESID 8 (S): 2.003 -0.095 -0.298 -1.185 2.325 0.720 RESID 12 (S): -1.390 -0.358 0.131 0.723 0.546 -0.208 RESID 13 (G): 7.012 ----- -2.373 0.552 ----- 2.152 RESID 14 (E): -5.213 0.246 1.777 -1.330 4.796 0.155 RESID 15 (S): 7.039 -0.152 2.095 5.518 -1.511 2.264 RESID 16 (L): 0.901 -0.035 0.410 -0.864 -0.318 1.201 RESID 17 (Y): 1.334 -0.896 1.190 2.884 -0.236 -1.417 RESID 18 (H): -1.662 0.222 ----- -0.750 -2.144 0.543 RESID 19 (V): 4.417 -0.081 -0.059 0.107 -1.074 -0.033 RESID 20 (L): 4.128 -0.449 -0.539 -0.552 -0.021 -0.656 RESID 21 (G): 1.574 ----- 0.526 1.046 ----- -0.195 RESID 22 (L): -1.554 0.031 0.734 -1.284 0.404 0.254 RESID 23 (D): -1.886 -0.118 -0.625 -1.663 1.145 -0.561 RESID 24 (K): -3.235 -1.587 0.355 -0.461 2.080 -0.715 RESID 25 (N): -2.089 -0.258 -0.304 -0.466 -1.205 -0.817 RESID 26 (A): -0.336 -0.107 1.116 1.511 0.247 -0.050 RESID 27 (T): 1.429 0.222 0.067 -0.648 1.142 0.885 RESID 28 (S): -0.129 -0.282 1.434 0.677 -0.444 0.390 RESID 29 (D): -1.304 -0.179 0.376 0.523 -0.587 0.271 RESID 30 (D): 0.314 -0.151 0.396 0.175 -0.015 0.269 RESID 31 (I): 1.845 -0.165 -0.624 0.431 1.411 0.336 RESID 32 (K): 0.937 -0.196 -0.648 2.220 0.768 0.483 RESID 33 (K): -1.421 -0.138 0.475 1.200 1.042 0.306 RESID 34 (S): 0.534 0.095 0.191 -0.208 -0.152 -0.563 RESID 35 (Y): -2.221 -0.482 -1.537 1.006 0.487 1.035 RESID 36 (R): -2.802 0.061 0.551 -0.293 -0.234 -0.215 RESID 37 (K): -1.859 -0.074 1.595 0.500 0.905 -0.685 RESID 38 (L): 1.966 -0.374 -0.035 1.053 -0.042 0.825 RESID 39 (A): -0.519 -0.301 -0.305 -0.032 -1.288 1.021 RESID 40 (L): 1.480 -0.318 1.143 1.109 1.240 -0.655 RESID 41 (K): -0.987 -0.316 1.324 1.093 -0.326 -0.315 RESID 42 (Y): -2.124 -0.151 -1.662 0.202 -1.066 -0.409 RESID 43 (H): -1.349 -0.584 ----- 2.483 -0.107 -0.433 RESID 44 (P): ----- -0.380 1.693 0.572 -0.269 ----- RESID 45 (D): 4.767 0.092 0.887 0.532 -0.247 2.241 RESID 46 (K): 0.305 0.005 -0.860 -1.613 -1.258 -0.299 RESID 47 (N): -0.894 -0.044 -1.500 0.469 1.848 -0.140 RESID 48 (P): ----- -0.128 -0.089 0.275 -0.679 ----- RESID 49 (D): -0.382 0.115 -0.286 -0.725 0.027 0.011 RESID 50 (N): -2.585 0.083 -0.112 -0.636 0.662 -0.494 RESID 51 (P): ----- -0.044 -0.022 0.282 -0.287 ----- RESID 52 (E): -1.146 0.133 0.015 -0.403 0.088 -0.167 RESID 53 (A): 0.374 -0.315 -1.085 -0.123 -0.381 -1.112 RESID 54 (A): -0.939 0.098 1.600 -0.108 -0.583 -0.151 RESID 55 (D): 2.502 -0.022 0.439 0.047 -0.596 0.422 RESID 56 (K): 1.591 -0.244 0.147 0.338 -0.701 -0.273 RESID 57 (F): 0.415 -0.189 0.654 0.876 -0.178 0.093 RESID 58 (K): -0.210 -0.099 1.198 1.200 -0.210 0.485 RESID 59 (E): 0.562 -0.069 1.273 0.538 0.323 0.108 RESID 60 (I): 3.572 -0.149 0.297 0.900 0.675 0.393 RESID 61 (N): 1.795 0.429 1.292 0.569 0.117 0.121 RESID 62 (N): 2.335 -0.183 -1.059 0.431 0.039 0.780 RESID 63 (A): -2.161 -0.272 0.008 1.234 0.350 0.227 RESID 64 (H): -5.376 -0.574 ----- 0.847 0.566 0.498 RESID 65 (A): 2.670 -0.352 0.626 1.069 -1.540 -0.684 RESID 66 (I): -1.122 -0.289 -0.975 0.065 1.558 -0.020 RESID 67 (L): -5.229 -0.321 -1.422 -0.949 0.262 0.168 RESID 68 (T): -5.889 -0.234 -0.796 -0.776 -0.703 -0.511 RESID 69 (D): 2.057 0.009 -1.010 -0.297 0.388 -0.665 RESID 70 (A): -1.854 -0.147 0.890 0.942 -0.381 -0.079 RESID 71 (T): -2.275 -0.005 0.257 -0.269 -0.443 0.071 RESID 72 (K): 0.767 -0.279 -0.550 0.843 1.145 -0.169 RESID 73 (R): 1.157 -0.530 -1.079 1.625 -0.976 0.746 RESID 74 (N): -2.161 -0.203 0.573 0.801 0.556 0.091 RESID 75 (I): -1.927 -0.293 -0.299 1.766 0.588 -0.688 RESID 76 (Y): 0.589 -0.340 0.087 0.388 1.003 0.164 RESID 77 (D): -0.185 0.193 0.599 0.492 -1.254 1.073 RESID 78 (K): 0.261 -0.212 0.451 0.991 -0.303 -0.597 RESID 79 (Y): -3.249 -0.018 -0.044 -0.633 2.573 -0.110 RESID 80 (G): -0.015 ----- -0.673 0.184 ----- -0.316 RESID 81 (S): 7.024 -0.151 1.120 4.386 0.088 1.097 RESID 82 (L): 2.397 0.026 -0.191 0.018 0.172 1.327 RESID 83 (G): -0.718 ----- -1.550 0.471 ----- -0.816 RESID 84 (L): -3.477 0.006 0.518 -0.041 -0.401 -0.255 RESID 85 (Y): 1.002 0.132 0.490 -0.021 0.344 -0.531 RESID 86 (V): 3.053 -0.363 0.880 2.785 -1.119 0.768 RESID 87 (A): -1.066 -0.408 0.742 -0.773 -0.440 -0.146 RESID 88 (E): -0.175 -0.206 -0.562 -0.053 0.203 -0.796 RESID 89 (Q): -1.160 -0.427 0.506 -0.650 -0.521 -0.008 RESID 90 (F): -1.817 0.069 0.784 -1.890 -1.436 0.100 RESID 91 (G): 3.410 ----- 1.738 0.217 ----- -0.163 RESID 92 (E): -1.277 -0.130 0.519 -0.099 -0.540 -0.002 RESID 93 (E): 2.025 0.080 -0.512 -0.756 -0.172 0.599 RESID 94 (N): 0.473 0.178 -1.699 -1.424 0.208 0.030 RESID 95 (V): 4.018 -0.488 -0.804 1.020 0.118 -0.369 RESID 96 (N): -2.039 -0.063 -0.186 -0.243 -0.466 0.597 RESID 97 (T): -1.414 -0.221 -0.355 -0.728 0.075 -0.156 RESID 98 (Y): 0.252 -0.441 0.565 -0.394 -1.177 0.010 RESID 99 (F): 0.902 0.015 -0.713 -0.115 0.457 -0.542 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 92 Average Difference: -0.142 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 101 Average Difference: 0.167 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 93 Average Difference: -0.055 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 96 Average Difference: -0.315 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 91 Average Difference: -0.082 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 92 Average Difference: -0.086 +/- 0.674 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.372 -0.342 RESID 1 (M): C 172.238 172.238 174.598 -2.360 RESID 1 (M): CA 55.003 55.003 55.912 -0.909 RESID 1 (M): CB 32.969 32.969 33.084 -0.115 RESID 2 (A): N 126.897 126.897 125.145 1.752 RESID 2 (A): HA 4.299 4.299 4.888 -0.589 RESID 2 (A): C 176.894 176.894 176.713 0.181 RESID 2 (A): CA 52.535 52.535 51.156 1.379 RESID 2 (A): CB 19.138 19.138 19.315 -0.177 RESID 2 (A): H 8.666 8.666 8.477 0.189 RESID 3 (D): N 120.071 120.071 123.406 -3.335 RESID 3 (D): HA 4.468 4.468 4.743 -0.275 RESID 3 (D): C 176.349 176.349 176.287 0.062 RESID 3 (D): CA 54.251 54.251 52.640 1.611 RESID 3 (D): CB 41.147 41.147 43.944 -2.797 RESID 3 (D): H 8.330 8.330 8.609 -0.279 RESID 4 (Q): N 120.940 120.940 119.335 1.605 RESID 4 (Q): HA 4.230 4.230 4.109 0.121 RESID 4 (Q): C 176.109 176.109 176.460 -0.351 RESID 4 (Q): CA 56.053 56.053 57.833 -1.780 RESID 4 (Q): CB 29.217 29.217 28.742 0.475 RESID 4 (Q): H 8.341 8.341 8.421 -0.080 RESID 5 (R): N 121.419 121.419 119.376 2.043 RESID 5 (R): HA 4.199 4.199 4.186 0.013 RESID 5 (R): C 176.414 176.414 176.537 -0.123 RESID 5 (R): CA 56.460 56.460 57.447 -0.987 RESID 5 (R): CB 30.536 30.536 30.110 0.426 RESID 5 (R): H 8.298 8.298 8.354 -0.056 RESID 6 (Q): N 120.823 120.823 119.088 1.735 RESID 6 (Q): HA 4.142 4.142 4.187 -0.045 RESID 6 (Q): C 175.835 175.835 175.766 0.069 RESID 6 (Q): CA 56.027 56.027 57.210 -1.183 RESID 6 (Q): CB 28.991 28.991 28.627 0.364 RESID 6 (Q): H 8.288 8.288 7.862 0.426 RESID 7 (R): N 121.497 121.497 123.332 -1.835 RESID 7 (R): HA 4.239 4.239 4.446 -0.207 RESID 7 (R): C 176.109 176.109 175.924 0.185 RESID 7 (R): CA 56.075 56.075 56.459 -0.384 RESID 7 (R): CB 30.913 30.913 30.094 0.819 RESID 7 (R): H 8.127 8.127 8.428 -0.301 RESID 8 (S): N 117.424 117.424 117.461 -0.037 RESID 8 (S): HA 4.457 4.457 4.517 -0.060 RESID 8 (S): C 173.743 173.743 174.682 -0.939 RESID 8 (S): CA 57.277 57.277 58.554 -1.277 RESID 8 (S): CB 65.869 65.869 63.310 2.559 RESID 8 (S): H 8.701 8.701 8.128 0.573 RESID 12 (S): N 118.043 118.043 118.345 -0.302 RESID 12 (S): HA 4.415 4.415 4.833 -0.418 RESID 12 (S): C 175.451 175.451 175.446 0.005 RESID 12 (S): CA 58.897 58.897 57.333 1.564 RESID 12 (S): CB 65.004 65.004 63.948 1.056 RESID 12 (S): H 8.114 8.114 8.202 -0.088 RESID 13 (G): N 119.209 119.209 111.130 8.079 RESID 13 (G): C 173.208 173.208 175.385 -2.177 RESID 13 (G): CA 47.220 47.220 46.274 0.946 RESID 13 (G): H 11.145 11.145 8.921 2.224 RESID 14 (E): N 114.736 114.736 118.743 -4.007 RESID 14 (E): HA 4.706 4.706 4.328 0.378 RESID 14 (E): C 179.762 179.762 176.956 2.806 RESID 14 (E): CA 56.887 56.887 57.900 -1.013 RESID 14 (E): CB 33.808 33.808 28.766 5.042 RESID 14 (E): H 8.819 8.819 8.543 0.276 RESID 15 (S): N 121.815 121.815 114.415 7.400 RESID 15 (S): HA 3.996 3.996 4.244 -0.248 RESID 15 (S): C 177.835 177.835 175.576 2.259 RESID 15 (S): CA 64.134 64.134 58.167 5.967 RESID 15 (S): CB 61.933 61.933 63.097 -1.164 RESID 15 (S): H 9.877 9.877 7.467 2.410 RESID 16 (L): N 122.781 122.781 122.337 0.444 RESID 16 (L): HA 3.918 3.918 3.872 0.046 RESID 16 (L): C 178.520 178.520 178.071 0.449 RESID 16 (L): CA 57.487 57.487 58.424 -0.937 RESID 16 (L): CB 41.022 41.022 41.309 -0.287 RESID 16 (L): H 9.039 9.039 7.354 1.685 RESID 17 (Y): N 113.879 113.879 112.196 1.683 RESID 17 (Y): HA 3.692 3.692 4.619 -0.927 RESID 17 (Y): C 179.459 179.459 178.187 1.272 RESID 17 (Y): CA 62.280 62.280 59.340 2.940 RESID 17 (Y): CB 37.124 37.124 37.360 -0.236 RESID 17 (Y): H 6.659 6.659 7.998 -1.339 RESID 18 (H): N 117.389 117.389 118.820 -1.431 RESID 18 (H): HA 4.602 4.602 4.351 0.251 RESID 18 (H): CA 58.136 58.136 58.644 -0.507 RESID 18 (H): CB 28.081 28.081 30.424 -2.343 RESID 18 (H): H 7.925 7.925 7.448 0.477 RESID 19 (V): N 121.341 121.341 118.541 2.800 RESID 19 (V): HA 3.707 3.707 3.689 0.018 RESID 19 (V): C 176.333 176.333 177.222 -0.889 RESID 19 (V): CA 65.840 65.840 65.587 0.253 RESID 19 (V): CB 31.422 31.422 32.207 -0.785 RESID 19 (V): H 7.872 7.872 8.056 -0.184 RESID 20 (L): N 114.766 114.766 111.561 3.205 RESID 20 (L): HA 4.329 4.329 4.712 -0.383 RESID 20 (L): C 176.081 176.081 177.070 -0.989 RESID 20 (L): CA 53.508 53.508 54.130 -0.622 RESID 20 (L): CB 42.723 42.723 42.620 0.103 RESID 20 (L): H 6.604 6.604 7.364 -0.760 RESID 21 (G): N 109.076 109.076 108.869 0.207 RESID 21 (G): C 174.358 174.358 173.835 0.523 RESID 21 (G): CA 46.360 46.360 45.445 0.915 RESID 21 (G): H 7.941 7.941 7.703 0.238 RESID 22 (L): N 119.508 119.508 120.952 -1.444 RESID 22 (L): HA 4.743 4.743 4.665 0.078 RESID 22 (L): C 174.915 174.915 174.075 0.840 RESID 22 (L): CA 52.887 52.887 54.490 -1.603 RESID 22 (L): CB 46.070 46.070 45.469 0.601 RESID 22 (L): H 7.821 7.821 7.769 0.052 RESID 23 (D): N 118.798 118.798 120.244 -1.446 RESID 23 (D): HA 4.662 4.662 4.774 -0.112 RESID 23 (D): C 175.124 175.124 176.184 -1.060 RESID 23 (D): CA 52.211 52.211 53.792 -1.581 RESID 23 (D): CB 43.333 43.333 42.135 1.198 RESID 23 (D): H 8.015 8.015 8.564 -0.549 RESID 24 (K): N 116.031 116.031 119.331 -3.300 RESID 24 (K): HA 2.198 2.198 3.859 -1.661 RESID 24 (K): C 175.965 175.965 175.555 0.410 RESID 24 (K): CA 57.408 57.408 58.149 -0.741 RESID 24 (K): CB 32.423 32.423 29.719 2.704 RESID 24 (K): H 7.852 7.852 8.513 -0.661 RESID 25 (N): N 114.282 114.282 117.364 -3.082 RESID 25 (N): HA 4.447 4.447 4.719 -0.272 RESID 25 (N): C 175.173 175.173 175.582 -0.409 RESID 25 (N): CA 52.944 52.944 53.460 -0.516 RESID 25 (N): CB 37.763 37.763 38.894 -1.131 RESID 25 (N): H 7.591 7.591 7.842 -0.251 RESID 26 (A): N 122.946 122.946 122.748 0.198 RESID 26 (A): HA 4.359 4.359 4.471 -0.112 RESID 26 (A): C 177.963 177.963 176.545 1.418 RESID 26 (A): CA 52.934 52.934 51.607 1.327 RESID 26 (A): CB 20.958 20.958 20.142 0.816 RESID 26 (A): H 7.565 7.565 7.660 -0.095 RESID 27 (T): N 112.986 112.986 108.542 4.444 RESID 27 (T): HA 4.588 4.588 4.393 0.195 RESID 27 (T): C 176.027 176.027 176.431 -0.404 RESID 27 (T): CA 60.422 60.422 60.305 0.117 RESID 27 (T): CB 71.773 71.773 70.859 0.914 RESID 27 (T): H 9.054 9.054 8.250 0.804 RESID 28 (S): N 115.865 115.865 115.036 0.829 RESID 28 (S): HA 3.914 3.914 4.231 -0.317 RESID 28 (S): C 176.652 176.652 175.198 1.454 RESID 28 (S): CA 62.453 62.453 61.056 1.397 RESID 28 (S): CB 62.412 62.412 62.346 0.066 RESID 28 (S): H 9.070 9.070 8.780 0.290 RESID 29 (D): N 120.040 120.040 122.552 -2.512 RESID 29 (D): HA 4.409 4.409 4.563 -0.154 RESID 29 (D): C 178.081 178.081 177.715 0.366 RESID 29 (D): CA 57.769 57.769 57.587 0.183 RESID 29 (D): CB 40.973 40.973 40.961 0.012 RESID 29 (D): H 8.135 8.135 7.841 0.294 RESID 30 (D): N 120.930 120.930 120.610 0.320 RESID 30 (D): HA 4.361 4.361 4.538 -0.177 RESID 30 (D): C 179.367 179.367 179.000 0.367 RESID 30 (D): CA 57.678 57.678 57.269 0.409 RESID 30 (D): CB 40.986 40.986 41.156 -0.170 RESID 30 (D): H 7.831 7.831 7.498 0.333 RESID 31 (I): N 121.829 121.829 119.867 1.962 RESID 31 (I): HA 3.505 3.505 3.670 -0.165 RESID 31 (I): C 177.197 177.197 178.014 -0.817 RESID 31 (I): CA 65.566 65.566 65.092 0.474 RESID 31 (I): CB 38.370 38.370 37.062 1.308 RESID 31 (I): H 8.155 8.155 8.215 -0.060 RESID 32 (K): N 119.499 119.499 118.382 1.117 RESID 32 (K): HA 4.061 4.061 4.262 -0.201 RESID 32 (K): C 178.954 178.954 179.501 -0.547 RESID 32 (K): CA 60.749 60.749 58.596 2.152 RESID 32 (K): CB 32.657 32.657 32.026 0.631 RESID 32 (K): H 8.134 8.134 7.853 0.281 RESID 33 (K): N 118.935 118.935 119.686 -0.751 RESID 33 (K): HA 3.958 3.958 4.143 -0.185 RESID 33 (K): C 179.631 179.631 179.383 0.248 RESID 33 (K): CA 60.008 60.008 58.449 1.559 RESID 33 (K): CB 32.760 32.760 31.685 1.075 RESID 33 (K): H 8.327 8.327 7.726 0.601 RESID 34 (S): N 115.063 115.063 113.807 1.256 RESID 34 (S): HA 4.251 4.251 4.176 0.075 RESID 34 (S): C 176.422 176.422 174.730 1.692 RESID 34 (S): CA 61.804 61.804 61.060 0.744 RESID 34 (S): CB 63.023 63.023 62.956 0.067 RESID 34 (S): H 8.188 8.188 8.352 -0.164 RESID 35 (Y): N 119.277 119.277 120.049 -0.772 RESID 35 (Y): HA 3.881 3.881 4.421 -0.540 RESID 35 (Y): C 175.618 175.618 177.366 -1.748 RESID 35 (Y): CA 61.769 61.769 60.062 1.707 RESID 35 (Y): CB 38.836 38.836 39.112 -0.276 RESID 35 (Y): H 8.477 8.477 7.381 1.096 RESID 36 (R): N 116.689 116.689 119.234 -2.545 RESID 36 (R): HA 3.441 3.441 3.115 0.326 RESID 36 (R): C 178.782 178.782 178.230 0.552 RESID 36 (R): CA 59.563 59.563 59.667 -0.104 RESID 36 (R): CB 29.868 29.868 30.116 -0.248 RESID 36 (R): H 7.958 7.958 8.585 -0.627 RESID 37 (K): N 116.988 116.988 117.154 -0.166 RESID 37 (K): HA 3.960 3.960 3.958 0.002 RESID 37 (K): C 179.533 179.533 177.576 1.957 RESID 37 (K): CA 59.394 59.394 58.724 0.671 RESID 37 (K): CB 32.756 32.756 31.994 0.763 RESID 37 (K): H 7.326 7.326 7.699 -0.373 RESID 38 (L): N 120.813 120.813 117.397 3.416 RESID 38 (L): HA 4.018 4.018 4.574 -0.556 RESID 38 (L): C 178.418 178.418 177.339 1.079 RESID 38 (L): CA 57.415 57.415 55.440 1.975 RESID 38 (L): CB 42.325 42.325 42.018 0.307 RESID 38 (L): H 8.283 8.283 7.241 1.042 RESID 39 (A): N 122.663 122.663 123.665 -1.002 RESID 39 (A): HA 3.888 3.888 4.151 -0.263 RESID 39 (A): C 179.307 179.307 180.012 -0.705 RESID 39 (A): CA 55.369 55.369 54.861 0.508 RESID 39 (A): CB 16.964 16.964 18.563 -1.599 RESID 39 (A): H 9.004 9.004 7.813 1.191 RESID 40 (L): N 114.589 114.589 116.385 -1.796 RESID 40 (L): HA 4.019 4.019 4.156 -0.137 RESID 40 (L): C 178.908 178.908 178.753 0.155 RESID 40 (L): CA 57.302 57.302 56.826 0.476 RESID 40 (L): CB 41.988 41.988 39.759 2.229 RESID 40 (L): H 6.909 6.909 7.764 -0.855 RESID 41 (K): N 118.184 118.184 120.099 -1.915 RESID 41 (K): HA 3.827 3.827 4.078 -0.251 RESID 41 (K): C 178.253 178.253 177.000 1.253 RESID 41 (K): CA 58.743 58.743 58.331 0.412 RESID 41 (K): CB 32.937 32.937 32.215 0.722 RESID 41 (K): H 7.172 7.172 8.282 -1.110 RESID 42 (Y): N 113.982 113.982 116.232 -2.250 RESID 42 (Y): HA 4.480 4.480 4.601 -0.121 RESID 42 (Y): C 173.188 173.188 174.809 -1.621 RESID 42 (Y): CA 58.062 58.062 57.792 0.270 RESID 42 (Y): CB 38.451 38.451 39.163 -0.712 RESID 42 (Y): H 7.749 7.749 7.800 -0.051 RESID 43 (H): N 120.738 120.738 122.545 -1.807 RESID 43 (H): HA 3.554 3.554 4.430 -0.876 RESID 43 (H): CA 56.601 56.601 53.844 2.756 RESID 43 (H): CB 30.944 30.944 31.344 -0.400 RESID 43 (H): H 7.181 7.181 7.315 -0.134 RESID 44 (P): HA 4.000 4.000 4.344 -0.344 RESID 44 (P): C 178.984 178.984 177.090 1.894 RESID 44 (P): CA 65.455 65.455 64.919 0.536 RESID 44 (P): CB 31.558 31.558 31.816 -0.258 RESID 45 (D): N 121.038 121.038 116.822 4.216 RESID 45 (D): HA 4.347 4.347 4.235 0.112 RESID 45 (D): C 177.804 177.804 177.306 0.498 RESID 45 (D): CA 56.514 56.514 56.262 0.252 RESID 45 (D): CB 40.045 40.045 40.419 -0.374 RESID 45 (D): H 10.495 10.495 8.009 2.486 RESID 46 (K): N 116.137 116.137 116.125 0.012 RESID 46 (K): HA 4.339 4.339 4.280 0.059 RESID 46 (K): C 175.542 175.542 176.962 -1.420 RESID 46 (K): CA 54.818 54.818 56.925 -2.107 RESID 46 (K): CB 33.138 33.138 33.526 -0.388 RESID 46 (K): H 7.495 7.495 7.809 -0.314 RESID 47 (N): N 117.774 117.774 118.272 -0.498 RESID 47 (N): HA 5.123 5.123 5.151 -0.028 RESID 47 (N): C 171.456 171.456 172.953 -1.497 RESID 47 (N): CA 51.543 51.543 51.028 0.515 RESID 47 (N): CB 41.347 41.347 39.159 2.188 RESID 47 (N): H 7.472 7.472 7.515 -0.043 RESID 48 (P): HA 4.351 4.351 4.482 -0.131 RESID 48 (P): C 177.232 177.232 177.319 -0.087 RESID 48 (P): CA 64.044 64.044 63.788 0.256 RESID 48 (P): CB 31.559 31.559 32.256 -0.697 RESID 49 (D): N 117.650 117.650 117.739 -0.089 RESID 49 (D): HA 4.381 4.381 4.291 0.090 RESID 49 (D): C 174.704 174.704 175.020 -0.316 RESID 49 (D): CA 54.508 54.508 55.309 -0.801 RESID 49 (D): CB 40.304 40.304 40.349 -0.045 RESID 49 (D): H 8.648 8.648 8.648 0.000 RESID 50 (N): N 114.697 114.697 117.875 -3.178 RESID 50 (N): HA 5.178 5.178 5.105 0.073 RESID 50 (N): C 173.754 173.754 173.715 0.039 RESID 50 (N): CA 50.185 50.185 50.553 -0.368 RESID 50 (N): CB 39.524 39.524 38.592 0.932 RESID 50 (N): H 7.358 7.358 7.703 -0.345 RESID 51 (P): HA 4.356 4.356 4.422 -0.066 RESID 51 (P): C 178.252 178.252 178.476 -0.224 RESID 51 (P): CA 64.656 64.656 64.156 0.500 RESID 51 (P): CB 32.069 32.069 32.429 -0.360 RESID 52 (E): N 118.533 118.533 120.308 -1.775 RESID 52 (E): HA 4.184 4.184 4.054 0.130 RESID 52 (E): C 178.703 178.703 178.381 0.322 RESID 52 (E): CA 58.865 58.865 59.219 -0.354 RESID 52 (E): CB 29.198 29.198 28.736 0.462 RESID 52 (E): H 8.047 8.047 8.411 -0.364 RESID 53 (A): N 122.127 122.127 121.603 0.524 RESID 53 (A): HA 3.968 3.968 4.327 -0.359 RESID 53 (A): C 178.536 178.536 179.432 -0.896 RESID 53 (A): CA 54.971 54.971 54.952 0.019 RESID 53 (A): CB 17.817 17.817 18.159 -0.342 RESID 53 (A): H 7.611 7.611 8.370 -0.759 RESID 54 (A): N 119.528 119.528 121.178 -1.650 RESID 54 (A): HA 4.220 4.220 4.067 0.153 RESID 54 (A): C 180.836 180.836 179.222 1.614 RESID 54 (A): CA 55.152 55.152 55.558 -0.406 RESID 54 (A): CB 17.860 17.860 18.171 -0.311 RESID 54 (A): H 7.687 7.687 7.857 -0.170 RESID 55 (D): N 120.085 120.085 118.343 1.742 RESID 55 (D): HA 4.410 4.410 4.416 -0.006 RESID 55 (D): C 178.919 178.919 178.568 0.351 RESID 55 (D): CA 57.365 57.365 57.411 -0.046 RESID 55 (D): CB 40.282 40.282 40.758 -0.475 RESID 55 (D): H 7.984 7.984 7.675 0.309 RESID 56 (K): N 120.921 120.921 119.194 1.727 RESID 56 (K): HA 3.903 3.903 3.894 0.009 RESID 56 (K): C 178.810 178.810 178.691 0.119 RESID 56 (K): CA 58.376 58.376 58.728 -0.352 RESID 56 (K): CB 30.911 30.911 31.736 -0.825 RESID 56 (K): H 7.774 7.774 7.940 -0.166 RESID 57 (F): N 120.024 120.024 120.357 -0.333 RESID 57 (F): HA 3.999 3.999 4.189 -0.190 RESID 57 (F): C 177.531 177.531 177.261 0.270 RESID 57 (F): CA 61.493 61.493 61.209 0.284 RESID 57 (F): CB 39.055 39.055 39.160 -0.105 RESID 57 (F): H 8.834 8.834 8.802 0.032 RESID 58 (K): N 119.344 119.344 119.983 -0.639 RESID 58 (K): HA 3.926 3.926 3.957 -0.031 RESID 58 (K): C 179.141 179.141 178.461 0.680 RESID 58 (K): CA 59.907 59.907 59.481 0.426 RESID 58 (K): CB 32.240 32.240 32.381 -0.141 RESID 58 (K): H 7.857 7.857 8.077 -0.220 RESID 59 (E): N 119.706 119.706 119.028 0.678 RESID 59 (E): HA 4.046 4.046 4.127 -0.081 RESID 59 (E): C 180.089 180.089 178.984 1.105 RESID 59 (E): CA 59.400 59.400 58.973 0.427 RESID 59 (E): CB 29.879 29.879 29.546 0.333 RESID 59 (E): H 7.724 7.724 7.751 -0.027 RESID 60 (I): N 119.339 119.339 115.804 3.535 RESID 60 (I): HA 3.663 3.663 3.782 -0.119 RESID 60 (I): C 177.556 177.556 177.311 0.245 RESID 60 (I): CA 65.133 65.133 63.882 1.251 RESID 60 (I): CB 38.449 38.449 37.761 0.688 RESID 60 (I): H 8.378 8.378 8.249 0.129 RESID 61 (N): N 119.914 119.914 119.025 0.889 RESID 61 (N): HA 4.283 4.283 4.109 0.174 RESID 61 (N): C 177.775 177.775 177.114 0.661 RESID 61 (N): CA 56.606 56.606 56.583 0.023 RESID 61 (N): CB 38.219 38.219 38.123 0.096 RESID 61 (N): H 8.050 8.050 8.017 0.033 RESID 62 (N): N 119.459 119.459 118.781 0.678 RESID 62 (N): HA 4.280 4.280 4.684 -0.404 RESID 62 (N): C 175.797 175.797 177.324 -1.527 RESID 62 (N): CA 56.604 56.604 56.135 0.469 RESID 62 (N): CB 38.787 38.787 38.750 0.037 RESID 62 (N): H 8.041 8.041 7.725 0.316 RESID 63 (A): N 119.724 119.724 120.277 -0.553 RESID 63 (A): HA 3.666 3.666 3.911 -0.245 RESID 63 (A): C 178.412 178.412 178.515 -0.103 RESID 63 (A): CA 55.469 55.469 54.063 1.406 RESID 63 (A): CB 18.577 18.577 18.153 0.424 RESID 63 (A): H 7.879 7.879 7.544 0.335 RESID 64 (H): N 114.572 114.572 117.789 -3.217 RESID 64 (H): HA 3.516 3.516 4.079 -0.563 RESID 64 (H): CA 60.180 60.180 58.953 1.227 RESID 64 (H): CB 29.842 29.842 28.240 1.602 RESID 64 (H): H 8.006 8.006 7.482 0.524 RESID 65 (A): N 122.304 122.304 120.320 1.984 RESID 65 (A): HA 3.478 3.478 3.904 -0.426 RESID 65 (A): C 179.614 179.614 179.219 0.395 RESID 65 (A): CA 54.927 54.927 53.439 1.488 RESID 65 (A): CB 18.014 18.014 18.930 -0.916 RESID 65 (A): H 7.955 7.955 6.598 1.357 RESID 66 (I): N 116.608 116.608 117.902 -1.294 RESID 66 (I): HA 3.415 3.415 3.687 -0.272 RESID 66 (I): C 176.810 176.810 177.742 -0.932 RESID 66 (I): CA 63.632 63.632 63.290 0.342 RESID 66 (I): CB 37.688 37.688 36.101 1.587 RESID 66 (I): H 7.409 7.409 7.334 0.075 RESID 67 (L): N 111.695 111.695 117.025 -5.330 RESID 67 (L): HA 3.654 3.654 3.952 -0.298 RESID 67 (L): C 177.460 177.460 179.075 -1.615 RESID 67 (L): CA 56.522 56.522 57.477 -0.955 RESID 67 (L): CB 41.923 41.923 41.627 0.296 RESID 67 (L): H 7.642 7.642 7.398 0.244 RESID 68 (T): N 103.350 103.350 109.408 -6.058 RESID 68 (T): HA 4.052 4.052 4.299 -0.247 RESID 68 (T): C 173.087 173.087 173.881 -0.794 RESID 68 (T): CA 61.460 61.460 62.342 -0.882 RESID 68 (T): CB 69.003 69.003 69.769 -0.766 RESID 68 (T): H 6.992 6.992 7.527 -0.535 RESID 69 (D): N 125.209 125.209 123.178 2.031 RESID 69 (D): HA 4.691 4.691 4.712 -0.021 RESID 69 (D): C 174.971 174.971 176.021 -1.050 RESID 69 (D): CA 52.764 52.764 53.352 -0.588 RESID 69 (D): CB 42.661 42.661 42.524 0.137 RESID 69 (D): H 7.134 7.134 8.044 -0.910 RESID 70 (A): N 128.317 128.317 130.486 -2.169 RESID 70 (A): HA 3.890 3.890 4.057 -0.167 RESID 70 (A): C 179.960 179.960 179.168 0.792 RESID 70 (A): CA 55.809 55.809 54.792 1.017 RESID 70 (A): CB 18.483 18.483 18.839 -0.356 RESID 70 (A): H 8.750 8.750 8.846 -0.096 RESID 71 (T): N 113.220 113.220 115.108 -1.888 RESID 71 (T): HA 3.966 3.966 4.042 -0.076 RESID 71 (T): C 177.142 177.142 176.838 0.304 RESID 71 (T): CA 66.023 66.023 66.271 -0.248 RESID 71 (T): CB 68.397 68.397 68.660 -0.263 RESID 71 (T): H 7.955 7.955 8.121 -0.166 RESID 72 (K): N 122.037 122.037 121.876 0.161 RESID 72 (K): HA 3.855 3.855 4.090 -0.235 RESID 72 (K): C 178.334 178.334 179.141 -0.807 RESID 72 (K): CA 59.919 59.919 58.990 0.929 RESID 72 (K): CB 32.946 32.946 31.947 0.999 RESID 72 (K): H 8.253 8.253 7.997 0.257 RESID 73 (R): N 120.463 120.463 119.544 0.919 RESID 73 (R): HA 3.639 3.639 4.230 -0.591 RESID 73 (R): C 177.355 177.355 178.804 -1.449 RESID 73 (R): CA 60.655 60.655 59.034 1.621 RESID 73 (R): CB 28.808 28.808 29.865 -1.057 RESID 73 (R): H 9.232 9.232 8.436 0.796 RESID 74 (N): N 114.968 114.968 117.122 -2.154 RESID 74 (N): HA 4.420 4.420 4.755 -0.335 RESID 74 (N): C 177.960 177.960 176.936 1.024 RESID 74 (N): CA 56.604 56.604 55.486 1.118 RESID 74 (N): CB 38.661 38.661 38.380 0.281 RESID 74 (N): H 7.537 7.537 7.873 -0.336 RESID 75 (I): N 118.531 118.531 119.400 -0.869 RESID 75 (I): HA 3.660 3.660 4.054 -0.394 RESID 75 (I): C 177.160 177.160 177.419 -0.259 RESID 75 (I): CA 65.134 65.134 62.819 2.315 RESID 75 (I): CB 38.671 38.671 38.383 0.288 RESID 75 (I): H 7.287 7.287 7.847 -0.560 RESID 76 (Y): N 122.674 122.674 122.764 -0.090 RESID 76 (Y): HA 3.885 3.885 4.312 -0.427 RESID 76 (Y): C 177.613 177.613 176.749 0.864 RESID 76 (Y): CA 61.717 61.717 60.990 0.727 RESID 76 (Y): CB 39.310 39.310 38.142 1.168 RESID 76 (Y): H 8.933 8.933 8.664 0.269 RESID 77 (D): N 116.921 116.921 115.346 1.575 RESID 77 (D): HA 4.420 4.420 3.893 0.527 RESID 77 (D): C 177.863 177.863 178.420 -0.557 RESID 77 (D): CA 56.621 56.621 55.922 0.699 RESID 77 (D): CB 39.726 39.726 40.388 -0.662 RESID 77 (D): H 9.003 9.003 7.905 1.098 RESID 78 (K): N 117.429 117.429 120.512 -3.083 RESID 78 (K): HA 3.933 3.933 4.210 -0.277 RESID 78 (K): C 177.446 177.446 176.738 0.708 RESID 78 (K): CA 58.137 58.137 57.241 0.896 RESID 78 (K): CB 33.982 33.982 34.145 -0.163 RESID 78 (K): H 7.036 7.036 7.705 -0.669 RESID 79 (Y): N 115.750 115.750 119.216 -3.466 RESID 79 (Y): HA 4.659 4.659 4.699 -0.040 RESID 79 (Y): C 175.863 175.863 176.190 -0.327 RESID 79 (Y): CA 56.617 56.617 57.830 -1.213 RESID 79 (Y): CB 42.109 42.109 40.082 2.027 RESID 79 (Y): H 8.381 8.381 8.415 -0.034 RESID 80 (G): N 110.036 110.036 110.032 0.004 RESID 80 (G): C 174.776 174.776 175.578 -0.802 RESID 80 (G): CA 45.309 45.309 44.643 0.666 RESID 80 (G): H 8.256 8.256 8.701 -0.445 RESID 81 (S): N 123.218 123.218 115.564 7.654 RESID 81 (S): HA 4.238 4.238 4.578 -0.340 RESID 81 (S): C 178.239 178.239 177.286 0.953 RESID 81 (S): CA 65.413 65.413 61.672 3.741 RESID 81 (S): CB 63.134 63.134 62.918 0.216 RESID 81 (S): H 9.624 9.624 8.644 0.980 RESID 82 (L): N 123.646 123.646 121.672 1.974 RESID 82 (L): HA 4.237 4.237 4.224 0.013 RESID 82 (L): C 178.015 178.015 178.530 -0.515 RESID 82 (L): CA 58.128 58.128 58.564 -0.436 RESID 82 (L): CB 41.623 41.623 41.442 0.181 RESID 82 (L): H 9.236 9.236 8.022 1.214 RESID 83 (G): N 105.974 105.974 106.313 -0.339 RESID 83 (G): C 174.858 174.858 176.414 -1.556 RESID 83 (G): CA 47.774 47.774 47.173 0.601 RESID 83 (G): H 7.515 7.515 8.386 -0.871 RESID 84 (L): N 119.433 119.433 122.838 -3.405 RESID 84 (L): HA 4.069 4.069 4.128 -0.059 RESID 84 (L): C 179.079 179.079 178.554 0.525 RESID 84 (L): CA 57.585 57.585 57.366 0.219 RESID 84 (L): CB 41.471 41.471 42.056 -0.585 RESID 84 (L): H 7.778 7.778 7.874 -0.096 RESID 85 (Y): N 121.542 121.542 120.765 0.777 RESID 85 (Y): HA 4.232 4.232 4.110 0.122 RESID 85 (Y): C 177.459 177.459 177.143 0.316 RESID 85 (Y): CA 61.132 61.132 61.636 -0.504 RESID 85 (Y): CB 38.557 38.557 38.364 0.193 RESID 85 (Y): H 7.896 7.896 8.790 -0.894 RESID 86 (V): N 120.172 120.172 118.243 1.929 RESID 86 (V): HA 3.227 3.227 3.738 -0.511 RESID 86 (V): C 178.004 178.004 176.886 1.118 RESID 86 (V): CA 66.465 66.465 63.345 3.120 RESID 86 (V): CB 31.405 31.405 32.520 -1.115 RESID 86 (V): H 8.490 8.490 7.819 0.671 RESID 87 (A): N 121.524 121.524 122.021 -0.497 RESID 87 (A): HA 3.691 3.691 4.231 -0.540 RESID 87 (A): C 179.885 179.885 179.118 0.767 RESID 87 (A): CA 54.528 54.528 55.140 -0.612 RESID 87 (A): CB 18.190 18.190 18.700 -0.510 RESID 87 (A): H 8.338 8.338 7.833 0.505 RESID 88 (E): N 117.850 117.850 117.447 0.403 RESID 88 (E): HA 3.859 3.859 3.991 -0.132 RESID 88 (E): C 178.059 178.059 178.548 -0.489 RESID 88 (E): CA 58.750 58.750 58.921 -0.171 RESID 88 (E): CB 29.509 29.509 29.348 0.161 RESID 88 (E): H 7.794 7.794 8.540 -0.746 RESID 89 (Q): N 116.020 116.020 116.802 -0.782 RESID 89 (Q): HA 3.661 3.661 4.042 -0.381 RESID 89 (Q): C 177.587 177.587 176.788 0.799 RESID 89 (Q): CA 57.104 57.104 57.543 -0.439 RESID 89 (Q): CB 28.684 28.684 29.322 -0.638 RESID 89 (Q): H 7.708 7.708 7.693 0.015 RESID 90 (F): N 114.406 114.406 116.209 -1.803 RESID 90 (F): HA 4.703 4.703 4.677 0.026 RESID 90 (F): C 176.259 176.259 175.564 0.695 RESID 90 (F): CA 57.368 57.368 58.893 -1.525 RESID 90 (F): CB 40.165 40.165 41.334 -1.169 RESID 90 (F): H 8.227 8.227 7.784 0.443 RESID 91 (G): N 111.190 111.190 107.917 3.273 RESID 91 (G): C 175.285 175.285 173.635 1.650 RESID 91 (G): CA 45.021 45.021 44.876 0.145 RESID 91 (G): H 7.630 7.630 7.612 0.018 RESID 92 (E): N 123.544 123.544 125.255 -1.711 RESID 92 (E): HA 3.807 3.807 3.931 -0.124 RESID 92 (E): C 177.916 177.916 177.551 0.365 RESID 92 (E): CA 59.398 59.398 59.563 -0.165 RESID 92 (E): CB 29.534 29.534 30.152 -0.618 RESID 92 (E): H 8.799 8.799 8.854 -0.055 RESID 93 (E): N 118.412 118.412 117.050 1.362 RESID 93 (E): HA 4.185 4.185 4.098 0.087 RESID 93 (E): C 176.779 176.779 177.133 -0.354 RESID 93 (E): CA 57.821 57.821 58.860 -1.039 RESID 93 (E): CB 28.796 28.796 29.227 -0.431 RESID 93 (E): H 9.413 9.413 8.738 0.675 RESID 94 (N): N 116.594 116.594 117.055 -0.461 RESID 94 (N): HA 4.915 4.915 4.717 0.198 RESID 94 (N): C 175.691 175.691 177.429 -1.738 RESID 94 (N): CA 53.301 53.301 54.808 -1.507 RESID 94 (N): CB 39.786 39.786 39.795 -0.010 RESID 94 (N): H 7.826 7.826 7.847 -0.021 RESID 95 (V): N 120.021 120.021 115.182 4.839 RESID 95 (V): HA 3.681 3.681 4.228 -0.547 RESID 95 (V): C 176.290 176.290 177.457 -1.167 RESID 95 (V): CA 65.581 65.581 65.271 0.310 RESID 95 (V): CB 32.012 32.012 32.374 -0.362 RESID 95 (V): H 7.375 7.375 8.077 -0.702 RESID 96 (N): N 116.386 116.386 119.004 -2.618 RESID 96 (N): HA 4.437 4.437 4.557 -0.120 RESID 96 (N): C 176.755 176.755 176.990 -0.235 RESID 96 (N): CA 55.782 55.782 56.601 -0.819 RESID 96 (N): CB 38.094 38.094 38.639 -0.545 RESID 96 (N): H 8.336 8.336 7.832 0.504 RESID 97 (T): N 111.167 111.167 112.429 -1.262 RESID 97 (T): HA 3.978 3.978 4.182 -0.204 RESID 97 (T): C 174.623 174.623 175.004 -0.381 RESID 97 (T): CA 63.526 63.526 64.342 -0.816 RESID 97 (T): CB 69.072 69.072 68.944 0.128 RESID 97 (T): H 7.561 7.561 7.677 -0.116 RESID 98 (Y): N 120.595 120.595 120.277 0.318 RESID 98 (Y): HA 3.959 3.959 4.413 -0.454 RESID 98 (Y): C 175.446 175.446 175.257 0.189 RESID 98 (Y): CA 59.747 59.747 59.060 0.687 RESID 98 (Y): CB 39.033 39.033 39.924 -0.891 RESID 98 (Y): H 7.493 7.493 7.631 -0.138 RESID 99 (F): N 117.597 117.597 117.870 -0.273 RESID 99 (F): HA 4.467 4.467 4.269 0.198 RESID 99 (F): C 174.617 174.617 175.294 -0.677 RESID 99 (F): CA 58.158 58.158 58.880 -0.722 RESID 99 (F): CB 40.378 40.378 39.516 0.862 RESID 99 (F): H 7.391 7.391 8.177 -0.786 N HA C CA CB H RESID 2 (A): 1.752 -0.589 0.181 1.379 -0.177 0.189 RESID 3 (D): -3.335 -0.275 0.062 1.611 -2.797 -0.279 RESID 4 (Q): 1.605 0.121 -0.351 -1.780 0.475 -0.080 RESID 5 (R): 2.043 0.013 -0.123 -0.987 0.426 -0.056 RESID 6 (Q): 1.735 -0.045 0.069 -1.183 0.364 0.426 RESID 7 (R): -1.835 -0.207 0.185 -0.384 0.819 -0.301 RESID 8 (S): -0.037 -0.060 -0.939 -1.277 2.559 0.573 RESID 12 (S): -0.302 -0.418 0.005 1.564 1.056 -0.088 RESID 13 (G): 8.079 ----- -2.177 0.946 ----- 2.224 RESID 14 (E): -4.007 0.378 2.806 -1.013 5.042 0.276 RESID 15 (S): 7.400 -0.248 2.259 5.967 -1.164 2.410 RESID 16 (L): 0.444 0.046 0.449 -0.937 -0.287 1.685 RESID 17 (Y): 1.683 -0.927 1.272 2.940 -0.236 -1.339 RESID 18 (H): -1.431 0.251 ----- -0.507 -2.343 0.477 RESID 19 (V): 2.800 0.018 -0.889 0.253 -0.785 -0.184 RESID 20 (L): 3.205 -0.383 -0.989 -0.622 0.103 -0.760 RESID 21 (G): 0.207 ----- 0.523 0.915 ----- 0.238 RESID 22 (L): -1.444 0.078 0.840 -1.603 0.601 0.052 RESID 23 (D): -1.446 -0.112 -1.060 -1.581 1.198 -0.549 RESID 24 (K): -3.300 -1.661 0.410 -0.741 2.704 -0.661 RESID 25 (N): -3.082 -0.272 -0.409 -0.516 -1.131 -0.251 RESID 26 (A): 0.198 -0.112 1.418 1.327 0.816 -0.095 RESID 27 (T): 4.444 0.195 -0.404 0.117 0.914 0.804 RESID 28 (S): 0.829 -0.317 1.454 1.397 0.066 0.290 RESID 29 (D): -2.512 -0.154 0.366 0.183 0.012 0.294 RESID 30 (D): 0.320 -0.177 0.367 0.409 -0.170 0.333 RESID 31 (I): 1.962 -0.165 -0.817 0.474 1.308 -0.060 RESID 32 (K): 1.117 -0.201 -0.547 2.152 0.631 0.281 RESID 33 (K): -0.751 -0.185 0.248 1.559 1.075 0.601 RESID 34 (S): 1.256 0.075 1.692 0.744 0.067 -0.164 RESID 35 (Y): -0.772 -0.540 -1.748 1.707 -0.276 1.096 RESID 36 (R): -2.545 0.326 0.552 -0.104 -0.248 -0.627 RESID 37 (K): -0.166 0.002 1.957 0.671 0.763 -0.373 RESID 38 (L): 3.416 -0.556 1.079 1.975 0.307 1.042 RESID 39 (A): -1.002 -0.263 -0.705 0.508 -1.599 1.191 RESID 40 (L): -1.796 -0.137 0.155 0.476 2.229 -0.855 RESID 41 (K): -1.915 -0.251 1.253 0.412 0.722 -1.110 RESID 42 (Y): -2.250 -0.121 -1.621 0.270 -0.712 -0.051 RESID 43 (H): -1.807 -0.876 ----- 2.756 -0.400 -0.134 RESID 44 (P): ----- -0.344 1.894 0.536 -0.258 ----- RESID 45 (D): 4.216 0.112 0.498 0.252 -0.374 2.486 RESID 46 (K): 0.012 0.059 -1.420 -2.107 -0.388 -0.314 RESID 47 (N): -0.498 -0.028 -1.497 0.515 2.188 -0.043 RESID 48 (P): ----- -0.131 -0.087 0.256 -0.697 ----- RESID 49 (D): -0.089 0.090 -0.316 -0.801 -0.045 0.000 RESID 50 (N): -3.178 0.073 0.039 -0.368 0.932 -0.345 RESID 51 (P): ----- -0.066 -0.224 0.500 -0.360 ----- RESID 52 (E): -1.775 0.130 0.322 -0.354 0.462 -0.364 RESID 53 (A): 0.524 -0.359 -0.896 0.019 -0.342 -0.759 RESID 54 (A): -1.650 0.153 1.614 -0.406 -0.311 -0.170 RESID 55 (D): 1.742 -0.006 0.351 -0.046 -0.475 0.309 RESID 56 (K): 1.727 0.009 0.119 -0.352 -0.825 -0.166 RESID 57 (F): -0.333 -0.190 0.270 0.284 -0.105 0.032 RESID 58 (K): -0.639 -0.031 0.680 0.426 -0.141 -0.220 RESID 59 (E): 0.678 -0.081 1.105 0.427 0.333 -0.027 RESID 60 (I): 3.535 -0.119 0.245 1.251 0.688 0.129 RESID 61 (N): 0.889 0.174 0.661 0.023 0.096 0.033 RESID 62 (N): 0.678 -0.404 -1.527 0.469 0.037 0.316 RESID 63 (A): -0.553 -0.245 -0.103 1.406 0.424 0.335 RESID 64 (H): -3.217 -0.563 ----- 1.227 1.602 0.524 RESID 65 (A): 1.984 -0.426 0.395 1.488 -0.916 1.357 RESID 66 (I): -1.294 -0.272 -0.932 0.342 1.587 0.075 RESID 67 (L): -5.330 -0.298 -1.615 -0.955 0.296 0.244 RESID 68 (T): -6.058 -0.247 -0.794 -0.882 -0.766 -0.535 RESID 69 (D): 2.031 -0.021 -1.050 -0.588 0.137 -0.910 RESID 70 (A): -2.169 -0.167 0.792 1.017 -0.356 -0.096 RESID 71 (T): -1.888 -0.076 0.304 -0.248 -0.263 -0.166 RESID 72 (K): 0.161 -0.235 -0.807 0.929 0.999 0.257 RESID 73 (R): 0.919 -0.591 -1.449 1.621 -1.057 0.796 RESID 74 (N): -2.154 -0.335 1.024 1.118 0.281 -0.336 RESID 75 (I): -0.869 -0.394 -0.259 2.315 0.288 -0.560 RESID 76 (Y): -0.090 -0.427 0.864 0.727 1.168 0.269 RESID 77 (D): 1.575 0.527 -0.557 0.699 -0.662 1.098 RESID 78 (K): -3.083 -0.277 0.708 0.896 -0.163 -0.669 RESID 79 (Y): -3.466 -0.040 -0.327 -1.213 2.027 -0.034 RESID 80 (G): 0.004 ----- -0.802 0.666 ----- -0.445 RESID 81 (S): 7.654 -0.340 0.953 3.741 0.216 0.980 RESID 82 (L): 1.974 0.013 -0.515 -0.436 0.181 1.214 RESID 83 (G): -0.339 ----- -1.556 0.601 ----- -0.871 RESID 84 (L): -3.405 -0.059 0.525 0.219 -0.585 -0.096 RESID 85 (Y): 0.777 0.122 0.316 -0.504 0.193 -0.894 RESID 86 (V): 1.929 -0.511 1.118 3.120 -1.115 0.671 RESID 87 (A): -0.497 -0.540 0.767 -0.612 -0.510 0.505 RESID 88 (E): 0.403 -0.132 -0.489 -0.171 0.161 -0.746 RESID 89 (Q): -0.782 -0.381 0.799 -0.439 -0.638 0.015 RESID 90 (F): -1.803 0.026 0.695 -1.525 -1.169 0.443 RESID 91 (G): 3.273 ----- 1.650 0.145 ----- 0.018 RESID 92 (E): -1.711 -0.124 0.365 -0.165 -0.618 -0.055 RESID 93 (E): 1.362 0.087 -0.354 -1.039 -0.431 0.675 RESID 94 (N): -0.461 0.198 -1.738 -1.507 -0.010 -0.021 RESID 95 (V): 4.839 -0.547 -1.167 0.310 -0.362 -0.702 RESID 96 (N): -2.618 -0.120 -0.235 -0.819 -0.545 0.504 RESID 97 (T): -1.262 -0.204 -0.381 -0.816 0.128 -0.116 RESID 98 (Y): 0.318 -0.454 0.189 0.687 -0.891 -0.138 RESID 99 (F): -0.273 0.198 -0.677 -0.722 0.862 -0.786 DATA CS_STAT_INFO N RMS: 2.532 ppm Count: 92 Average Difference: -0.005 +/- 2.546 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 101 Average Difference: 0.178 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 93 Average Difference: -0.021 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 96 Average Difference: -0.310 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 91 Average Difference: -0.129 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 92 Average Difference: -0.100 +/- 0.710 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.762 -0.732 RESID 1 (M): C 172.238 172.238 175.594 -3.356 RESID 1 (M): CA 55.003 55.003 54.817 0.186 RESID 1 (M): CB 32.969 32.969 33.364 -0.395 RESID 2 (A): N 126.897 126.897 123.257 3.640 RESID 2 (A): HA 4.299 4.299 4.277 0.022 RESID 2 (A): C 176.894 176.894 176.758 0.136 RESID 2 (A): CA 52.535 52.535 52.213 0.322 RESID 2 (A): CB 19.138 19.138 18.675 0.463 RESID 2 (A): H 8.666 8.666 8.189 0.477 RESID 3 (D): N 120.071 120.071 121.692 -1.621 RESID 3 (D): HA 4.468 4.468 4.726 -0.258 RESID 3 (D): C 176.349 176.349 176.942 -0.593 RESID 3 (D): CA 54.251 54.251 53.398 0.853 RESID 3 (D): CB 41.147 41.147 43.613 -2.466 RESID 3 (D): H 8.330 8.330 8.420 -0.090 RESID 4 (Q): N 120.940 120.940 119.751 1.189 RESID 4 (Q): HA 4.230 4.230 4.295 -0.065 RESID 4 (Q): C 176.109 176.109 176.906 -0.797 RESID 4 (Q): CA 56.053 56.053 57.268 -1.215 RESID 4 (Q): CB 29.217 29.217 29.100 0.117 RESID 4 (Q): H 8.341 8.341 8.657 -0.316 RESID 5 (R): N 121.419 121.419 119.743 1.676 RESID 5 (R): HA 4.199 4.199 4.430 -0.231 RESID 5 (R): C 176.414 176.414 175.050 1.364 RESID 5 (R): CA 56.460 56.460 54.825 1.635 RESID 5 (R): CB 30.536 30.536 29.330 1.206 RESID 5 (R): H 8.298 8.298 8.390 -0.092 RESID 6 (Q): N 120.823 120.823 115.122 5.701 RESID 6 (Q): HA 4.142 4.142 4.016 0.126 RESID 6 (Q): C 175.835 175.835 174.733 1.102 RESID 6 (Q): CA 56.027 56.027 56.756 -0.729 RESID 6 (Q): CB 28.991 28.991 27.815 1.176 RESID 6 (Q): H 8.288 8.288 7.746 0.542 RESID 7 (R): N 121.497 121.497 121.887 -0.390 RESID 7 (R): HA 4.239 4.239 4.534 -0.295 RESID 7 (R): C 176.109 176.109 175.859 0.250 RESID 7 (R): CA 56.075 56.075 56.042 0.033 RESID 7 (R): CB 30.913 30.913 30.285 0.628 RESID 7 (R): H 8.127 8.127 8.394 -0.267 RESID 8 (S): N 117.424 117.424 116.771 0.653 RESID 8 (S): HA 4.457 4.457 4.430 0.027 RESID 8 (S): C 173.743 173.743 174.807 -1.064 RESID 8 (S): CA 57.277 57.277 58.728 -1.451 RESID 8 (S): CB 65.869 65.869 62.941 2.928 RESID 8 (S): H 8.701 8.701 8.065 0.636 RESID 12 (S): N 118.043 118.043 116.956 1.087 RESID 12 (S): HA 4.415 4.415 4.680 -0.265 RESID 12 (S): C 175.451 175.451 174.809 0.642 RESID 12 (S): CA 58.897 58.897 58.867 0.030 RESID 12 (S): CB 65.004 65.004 64.965 0.039 RESID 12 (S): H 8.114 8.114 7.909 0.205 RESID 13 (G): N 119.209 119.209 111.313 7.896 RESID 13 (G): C 173.208 173.208 175.394 -2.186 RESID 13 (G): CA 47.220 47.220 45.401 1.819 RESID 13 (G): H 11.145 11.145 9.121 2.024 RESID 14 (E): N 114.736 114.736 122.239 -7.503 RESID 14 (E): HA 4.706 4.706 4.310 0.396 RESID 14 (E): C 179.762 179.762 178.543 1.219 RESID 14 (E): CA 56.887 56.887 59.021 -2.134 RESID 14 (E): CB 33.808 33.808 29.585 4.223 RESID 14 (E): H 8.819 8.819 8.429 0.390 RESID 15 (S): N 121.815 121.815 114.172 7.643 RESID 15 (S): HA 3.996 3.996 4.053 -0.057 RESID 15 (S): C 177.835 177.835 175.974 1.861 RESID 15 (S): CA 64.134 64.134 58.974 5.160 RESID 15 (S): CB 61.933 61.933 62.847 -0.915 RESID 15 (S): H 9.877 9.877 7.722 2.155 RESID 16 (L): N 122.781 122.781 122.720 0.061 RESID 16 (L): HA 3.918 3.918 3.928 -0.010 RESID 16 (L): C 178.520 178.520 178.952 -0.432 RESID 16 (L): CA 57.487 57.487 58.224 -0.737 RESID 16 (L): CB 41.022 41.022 41.227 -0.205 RESID 16 (L): H 9.039 9.039 7.399 1.640 RESID 17 (Y): N 113.879 113.879 113.649 0.230 RESID 17 (Y): HA 3.692 3.692 4.556 -0.864 RESID 17 (Y): C 179.459 179.459 177.923 1.536 RESID 17 (Y): CA 62.280 62.280 59.503 2.777 RESID 17 (Y): CB 37.124 37.124 37.115 0.009 RESID 17 (Y): H 6.659 6.659 7.967 -1.308 RESID 18 (H): N 117.389 117.389 116.794 0.595 RESID 18 (H): HA 4.602 4.602 4.462 0.140 RESID 18 (H): CA 58.136 58.136 57.840 0.296 RESID 18 (H): CB 28.081 28.081 30.428 -2.347 RESID 18 (H): H 7.925 7.925 7.810 0.115 RESID 19 (V): N 121.341 121.341 117.075 4.266 RESID 19 (V): HA 3.707 3.707 3.679 0.028 RESID 19 (V): C 176.333 176.333 176.281 0.052 RESID 19 (V): CA 65.840 65.840 66.018 -0.178 RESID 19 (V): CB 31.422 31.422 32.606 -1.184 RESID 19 (V): H 7.872 7.872 7.457 0.415 RESID 20 (L): N 114.766 114.766 111.169 3.597 RESID 20 (L): HA 4.329 4.329 4.653 -0.324 RESID 20 (L): C 176.081 176.081 176.722 -0.641 RESID 20 (L): CA 53.508 53.508 53.795 -0.287 RESID 20 (L): CB 42.723 42.723 42.684 0.039 RESID 20 (L): H 6.604 6.604 7.239 -0.635 RESID 21 (G): N 109.076 109.076 107.974 1.102 RESID 21 (G): C 174.358 174.358 173.784 0.574 RESID 21 (G): CA 46.360 46.360 45.555 0.805 RESID 21 (G): H 7.941 7.941 7.739 0.202 RESID 22 (L): N 119.508 119.508 120.976 -1.468 RESID 22 (L): HA 4.743 4.743 4.717 0.026 RESID 22 (L): C 174.915 174.915 174.222 0.693 RESID 22 (L): CA 52.887 52.887 53.701 -0.814 RESID 22 (L): CB 46.070 46.070 45.418 0.652 RESID 22 (L): H 7.821 7.821 7.529 0.292 RESID 23 (D): N 118.798 118.798 120.497 -1.699 RESID 23 (D): HA 4.662 4.662 4.778 -0.116 RESID 23 (D): C 175.124 175.124 175.664 -0.540 RESID 23 (D): CA 52.211 52.211 53.979 -1.768 RESID 23 (D): CB 43.333 43.333 42.112 1.220 RESID 23 (D): H 8.015 8.015 8.578 -0.563 RESID 24 (K): N 116.031 116.031 118.531 -2.500 RESID 24 (K): HA 2.198 2.198 3.826 -1.628 RESID 24 (K): C 175.965 175.965 175.709 0.256 RESID 24 (K): CA 57.408 57.408 58.008 -0.600 RESID 24 (K): CB 32.423 32.423 29.935 2.488 RESID 24 (K): H 7.852 7.852 8.365 -0.513 RESID 25 (N): N 114.282 114.282 116.934 -2.652 RESID 25 (N): HA 4.447 4.447 4.730 -0.283 RESID 25 (N): C 175.173 175.173 175.070 0.103 RESID 25 (N): CA 52.944 52.944 54.141 -1.197 RESID 25 (N): CB 37.763 37.763 39.297 -1.534 RESID 25 (N): H 7.591 7.591 8.264 -0.673 RESID 26 (A): N 122.946 122.946 122.505 0.441 RESID 26 (A): HA 4.359 4.359 4.524 -0.165 RESID 26 (A): C 177.963 177.963 176.588 1.375 RESID 26 (A): CA 52.934 52.934 51.054 1.880 RESID 26 (A): CB 20.958 20.958 20.659 0.299 RESID 26 (A): H 7.565 7.565 7.645 -0.080 RESID 27 (T): N 112.986 112.986 109.697 3.289 RESID 27 (T): HA 4.588 4.588 4.338 0.250 RESID 27 (T): C 176.027 176.027 176.251 -0.224 RESID 27 (T): CA 60.422 60.422 60.933 -0.511 RESID 27 (T): CB 71.773 71.773 70.831 0.942 RESID 27 (T): H 9.054 9.054 8.290 0.764 RESID 28 (S): N 115.865 115.865 114.867 0.998 RESID 28 (S): HA 3.914 3.914 4.145 -0.231 RESID 28 (S): C 176.652 176.652 175.113 1.539 RESID 28 (S): CA 62.453 62.453 60.745 1.708 RESID 28 (S): CB 62.412 62.412 62.538 -0.126 RESID 28 (S): H 9.070 9.070 8.721 0.349 RESID 29 (D): N 120.040 120.040 121.904 -1.864 RESID 29 (D): HA 4.409 4.409 4.572 -0.163 RESID 29 (D): C 178.081 178.081 177.428 0.653 RESID 29 (D): CA 57.769 57.769 57.173 0.596 RESID 29 (D): CB 40.973 40.973 41.585 -0.612 RESID 29 (D): H 8.135 8.135 7.764 0.371 RESID 30 (D): N 120.930 120.930 120.744 0.186 RESID 30 (D): HA 4.361 4.361 4.533 -0.172 RESID 30 (D): C 179.367 179.367 179.055 0.312 RESID 30 (D): CA 57.678 57.678 57.347 0.331 RESID 30 (D): CB 40.986 40.986 41.196 -0.210 RESID 30 (D): H 7.831 7.831 7.503 0.328 RESID 31 (I): N 121.829 121.829 119.870 1.959 RESID 31 (I): HA 3.505 3.505 3.657 -0.152 RESID 31 (I): C 177.197 177.197 177.787 -0.590 RESID 31 (I): CA 65.566 65.566 65.264 0.302 RESID 31 (I): CB 38.370 38.370 37.013 1.357 RESID 31 (I): H 8.155 8.155 7.844 0.311 RESID 32 (K): N 119.499 119.499 118.114 1.385 RESID 32 (K): HA 4.061 4.061 4.248 -0.187 RESID 32 (K): C 178.954 178.954 179.586 -0.632 RESID 32 (K): CA 60.749 60.749 58.526 2.223 RESID 32 (K): CB 32.657 32.657 31.895 0.762 RESID 32 (K): H 8.134 8.134 7.836 0.298 RESID 33 (K): N 118.935 118.935 120.358 -1.423 RESID 33 (K): HA 3.958 3.958 4.118 -0.160 RESID 33 (K): C 179.631 179.631 179.219 0.412 RESID 33 (K): CA 60.008 60.008 58.742 1.266 RESID 33 (K): CB 32.760 32.760 31.691 1.069 RESID 33 (K): H 8.327 8.327 7.800 0.527 RESID 34 (S): N 115.063 115.063 113.772 1.291 RESID 34 (S): HA 4.251 4.251 4.221 0.030 RESID 34 (S): C 176.422 176.422 175.755 0.667 RESID 34 (S): CA 61.804 61.804 61.039 0.765 RESID 34 (S): CB 63.023 63.023 63.110 -0.087 RESID 34 (S): H 8.188 8.188 8.641 -0.453 RESID 35 (Y): N 119.277 119.277 120.781 -1.504 RESID 35 (Y): HA 3.881 3.881 4.436 -0.555 RESID 35 (Y): C 175.618 175.618 177.090 -1.472 RESID 35 (Y): CA 61.769 61.769 60.382 1.387 RESID 35 (Y): CB 38.836 38.836 38.788 0.048 RESID 35 (Y): H 8.477 8.477 7.430 1.047 RESID 36 (R): N 116.689 116.689 119.586 -2.897 RESID 36 (R): HA 3.441 3.441 3.357 0.084 RESID 36 (R): C 178.782 178.782 178.274 0.508 RESID 36 (R): CA 59.563 59.563 59.856 -0.293 RESID 36 (R): CB 29.868 29.868 30.076 -0.207 RESID 36 (R): H 7.958 7.958 8.165 -0.207 RESID 37 (K): N 116.988 116.988 116.703 0.285 RESID 37 (K): HA 3.960 3.960 3.969 -0.009 RESID 37 (K): C 179.533 179.533 177.666 1.867 RESID 37 (K): CA 59.394 59.394 58.667 0.727 RESID 37 (K): CB 32.756 32.756 31.937 0.819 RESID 37 (K): H 7.326 7.326 7.916 -0.590 RESID 38 (L): N 120.813 120.813 118.389 2.424 RESID 38 (L): HA 4.018 4.018 4.517 -0.499 RESID 38 (L): C 178.418 178.418 178.480 -0.062 RESID 38 (L): CA 57.415 57.415 56.192 1.223 RESID 38 (L): CB 42.325 42.325 42.758 -0.433 RESID 38 (L): H 8.283 8.283 7.468 0.815 RESID 39 (A): N 122.663 122.663 123.375 -0.712 RESID 39 (A): HA 3.888 3.888 4.168 -0.280 RESID 39 (A): C 179.307 179.307 179.806 -0.499 RESID 39 (A): CA 55.369 55.369 55.489 -0.120 RESID 39 (A): CB 16.964 16.964 18.278 -1.314 RESID 39 (A): H 9.004 9.004 7.989 1.015 RESID 40 (L): N 114.589 114.589 113.519 1.070 RESID 40 (L): HA 4.019 4.019 4.477 -0.458 RESID 40 (L): C 178.908 178.908 177.957 0.951 RESID 40 (L): CA 57.302 57.302 56.393 0.909 RESID 40 (L): CB 41.988 41.988 40.835 1.153 RESID 40 (L): H 6.909 6.909 7.646 -0.737 RESID 41 (K): N 118.184 118.184 119.031 -0.847 RESID 41 (K): HA 3.827 3.827 4.157 -0.330 RESID 41 (K): C 178.253 178.253 177.004 1.249 RESID 41 (K): CA 58.743 58.743 57.731 1.012 RESID 41 (K): CB 32.937 32.937 33.246 -0.309 RESID 41 (K): H 7.172 7.172 7.463 -0.291 RESID 42 (Y): N 113.982 113.982 116.271 -2.289 RESID 42 (Y): HA 4.480 4.480 4.606 -0.126 RESID 42 (Y): C 173.188 173.188 174.875 -1.687 RESID 42 (Y): CA 58.062 58.062 57.805 0.257 RESID 42 (Y): CB 38.451 38.451 39.439 -0.988 RESID 42 (Y): H 7.749 7.749 8.181 -0.432 RESID 43 (H): N 120.738 120.738 121.936 -1.198 RESID 43 (H): HA 3.554 3.554 4.016 -0.462 RESID 43 (H): CA 56.601 56.601 55.377 1.224 RESID 43 (H): CB 30.944 30.944 31.110 -0.166 RESID 43 (H): H 7.181 7.181 7.649 -0.468 RESID 44 (P): HA 4.000 4.000 4.377 -0.377 RESID 44 (P): C 178.984 178.984 177.565 1.419 RESID 44 (P): CA 65.455 65.455 64.906 0.549 RESID 44 (P): CB 31.558 31.558 32.171 -0.613 RESID 45 (D): N 121.038 121.038 117.240 3.798 RESID 45 (D): HA 4.347 4.347 4.447 -0.100 RESID 45 (D): C 177.804 177.804 177.600 0.204 RESID 45 (D): CA 56.514 56.514 56.315 0.199 RESID 45 (D): CB 40.045 40.045 40.744 -0.699 RESID 45 (D): H 10.495 10.495 8.656 1.839 RESID 46 (K): N 116.137 116.137 116.853 -0.716 RESID 46 (K): HA 4.339 4.339 4.284 0.055 RESID 46 (K): C 175.542 175.542 176.832 -1.290 RESID 46 (K): CA 54.818 54.818 56.974 -2.156 RESID 46 (K): CB 33.138 33.138 33.764 -0.626 RESID 46 (K): H 7.495 7.495 7.858 -0.363 RESID 47 (N): N 117.774 117.774 118.171 -0.397 RESID 47 (N): HA 5.123 5.123 5.184 -0.061 RESID 47 (N): C 171.456 171.456 172.999 -1.543 RESID 47 (N): CA 51.543 51.543 51.075 0.467 RESID 47 (N): CB 41.347 41.347 39.211 2.136 RESID 47 (N): H 7.472 7.472 7.755 -0.283 RESID 48 (P): HA 4.351 4.351 4.610 -0.259 RESID 48 (P): C 177.232 177.232 177.918 -0.686 RESID 48 (P): CA 64.044 64.044 63.792 0.252 RESID 48 (P): CB 31.559 31.559 32.146 -0.587 RESID 49 (D): N 117.650 117.650 118.053 -0.403 RESID 49 (D): HA 4.381 4.381 4.356 0.025 RESID 49 (D): C 174.704 174.704 175.104 -0.400 RESID 49 (D): CA 54.508 54.508 55.533 -1.025 RESID 49 (D): CB 40.304 40.304 40.470 -0.166 RESID 49 (D): H 8.648 8.648 8.903 -0.255 RESID 50 (N): N 114.697 114.697 117.680 -2.983 RESID 50 (N): HA 5.178 5.178 5.104 0.074 RESID 50 (N): C 173.754 173.754 173.893 -0.139 RESID 50 (N): CA 50.185 50.185 50.661 -0.476 RESID 50 (N): CB 39.524 39.524 38.792 0.732 RESID 50 (N): H 7.358 7.358 7.812 -0.454 RESID 51 (P): HA 4.356 4.356 4.384 -0.028 RESID 51 (P): C 178.252 178.252 178.322 -0.070 RESID 51 (P): CA 64.656 64.656 64.498 0.158 RESID 51 (P): CB 32.069 32.069 32.334 -0.265 RESID 52 (E): N 118.533 118.533 119.261 -0.728 RESID 52 (E): HA 4.184 4.184 4.072 0.112 RESID 52 (E): C 178.703 178.703 178.543 0.160 RESID 52 (E): CA 58.865 58.865 59.154 -0.289 RESID 52 (E): CB 29.198 29.198 29.001 0.197 RESID 52 (E): H 8.047 8.047 8.307 -0.260 RESID 53 (A): N 122.127 122.127 122.706 -0.579 RESID 53 (A): HA 3.968 3.968 4.182 -0.214 RESID 53 (A): C 178.536 178.536 179.232 -0.696 RESID 53 (A): CA 54.971 54.971 55.252 -0.281 RESID 53 (A): CB 17.817 17.817 18.239 -0.422 RESID 53 (A): H 7.611 7.611 8.297 -0.686 RESID 54 (A): N 119.528 119.528 120.755 -1.227 RESID 54 (A): HA 4.220 4.220 3.998 0.222 RESID 54 (A): C 180.836 180.836 179.278 1.558 RESID 54 (A): CA 55.152 55.152 55.122 0.030 RESID 54 (A): CB 17.860 17.860 18.413 -0.553 RESID 54 (A): H 7.687 7.687 7.755 -0.068 RESID 55 (D): N 120.085 120.085 118.301 1.784 RESID 55 (D): HA 4.410 4.410 4.393 0.017 RESID 55 (D): C 178.919 178.919 178.527 0.392 RESID 55 (D): CA 57.365 57.365 57.316 0.049 RESID 55 (D): CB 40.282 40.282 40.955 -0.673 RESID 55 (D): H 7.984 7.984 7.694 0.289 RESID 56 (K): N 120.921 120.921 119.418 1.503 RESID 56 (K): HA 3.903 3.903 3.977 -0.074 RESID 56 (K): C 178.810 178.810 178.782 0.028 RESID 56 (K): CA 58.376 58.376 59.056 -0.680 RESID 56 (K): CB 30.911 30.911 31.750 -0.839 RESID 56 (K): H 7.774 7.774 8.332 -0.558 RESID 57 (F): N 120.024 120.024 119.039 0.985 RESID 57 (F): HA 3.999 3.999 4.151 -0.152 RESID 57 (F): C 177.531 177.531 177.015 0.516 RESID 57 (F): CA 61.493 61.493 61.025 0.468 RESID 57 (F): CB 39.055 39.055 39.157 -0.102 RESID 57 (F): H 8.834 8.834 8.716 0.118 RESID 58 (K): N 119.344 119.344 119.757 -0.413 RESID 58 (K): HA 3.926 3.926 3.967 -0.041 RESID 58 (K): C 179.141 179.141 178.059 1.082 RESID 58 (K): CA 59.907 59.907 58.989 0.918 RESID 58 (K): CB 32.240 32.240 32.495 -0.255 RESID 58 (K): H 7.857 7.857 7.365 0.492 RESID 59 (E): N 119.706 119.706 119.246 0.460 RESID 59 (E): HA 4.046 4.046 4.066 -0.020 RESID 59 (E): C 180.089 180.089 178.931 1.158 RESID 59 (E): CA 59.400 59.400 58.938 0.462 RESID 59 (E): CB 29.879 29.879 29.356 0.523 RESID 59 (E): H 7.724 7.724 7.928 -0.204 RESID 60 (I): N 119.339 119.339 115.330 4.009 RESID 60 (I): HA 3.663 3.663 3.792 -0.129 RESID 60 (I): C 177.556 177.556 177.248 0.308 RESID 60 (I): CA 65.133 65.133 64.189 0.944 RESID 60 (I): CB 38.449 38.449 37.716 0.733 RESID 60 (I): H 8.378 8.378 7.998 0.380 RESID 61 (N): N 119.914 119.914 117.758 2.156 RESID 61 (N): HA 4.283 4.283 3.667 0.616 RESID 61 (N): C 177.775 177.775 176.033 1.742 RESID 61 (N): CA 56.606 56.606 55.391 1.215 RESID 61 (N): CB 38.219 38.219 38.244 -0.025 RESID 61 (N): H 8.050 8.050 7.753 0.297 RESID 62 (N): N 119.459 119.459 116.253 3.206 RESID 62 (N): HA 4.280 4.280 4.495 -0.215 RESID 62 (N): C 175.797 175.797 176.738 -0.941 RESID 62 (N): CA 56.604 56.604 56.052 0.552 RESID 62 (N): CB 38.787 38.787 38.829 -0.042 RESID 62 (N): H 8.041 8.041 7.154 0.887 RESID 63 (A): N 119.724 119.724 122.117 -2.393 RESID 63 (A): HA 3.666 3.666 3.914 -0.248 RESID 63 (A): C 178.412 178.412 178.370 0.042 RESID 63 (A): CA 55.469 55.469 54.222 1.247 RESID 63 (A): CB 18.577 18.577 18.190 0.387 RESID 63 (A): H 7.879 7.879 7.812 0.067 RESID 64 (H): N 114.572 114.572 119.857 -5.285 RESID 64 (H): HA 3.516 3.516 4.092 -0.576 RESID 64 (H): CA 60.180 60.180 59.373 0.807 RESID 64 (H): CB 29.842 29.842 29.290 0.552 RESID 64 (H): H 8.006 8.006 7.559 0.447 RESID 65 (A): N 122.304 122.304 119.555 2.749 RESID 65 (A): HA 3.478 3.478 3.902 -0.424 RESID 65 (A): C 179.614 179.614 179.209 0.405 RESID 65 (A): CA 54.927 54.927 53.827 1.100 RESID 65 (A): CB 18.014 18.014 19.497 -1.483 RESID 65 (A): H 7.955 7.955 8.545 -0.590 RESID 66 (I): N 116.608 116.608 117.836 -1.228 RESID 66 (I): HA 3.415 3.415 3.731 -0.316 RESID 66 (I): C 176.810 176.810 177.632 -0.822 RESID 66 (I): CA 63.632 63.632 63.512 0.120 RESID 66 (I): CB 37.688 37.688 36.188 1.500 RESID 66 (I): H 7.409 7.409 7.404 0.005 RESID 67 (L): N 111.695 111.695 116.714 -5.019 RESID 67 (L): HA 3.654 3.654 3.970 -0.316 RESID 67 (L): C 177.460 177.460 178.990 -1.530 RESID 67 (L): CA 56.522 56.522 57.309 -0.786 RESID 67 (L): CB 41.923 41.923 41.646 0.277 RESID 67 (L): H 7.642 7.642 7.449 0.193 RESID 68 (T): N 103.350 103.350 110.116 -6.766 RESID 68 (T): HA 4.052 4.052 4.358 -0.306 RESID 68 (T): C 173.087 173.087 174.172 -1.085 RESID 68 (T): CA 61.460 61.460 62.224 -0.764 RESID 68 (T): CB 69.003 69.003 69.968 -0.965 RESID 68 (T): H 6.992 6.992 7.773 -0.781 RESID 69 (D): N 125.209 125.209 124.120 1.089 RESID 69 (D): HA 4.691 4.691 4.719 -0.028 RESID 69 (D): C 174.971 174.971 175.873 -0.902 RESID 69 (D): CA 52.764 52.764 54.160 -1.396 RESID 69 (D): CB 42.661 42.661 41.859 0.802 RESID 69 (D): H 7.134 7.134 8.240 -1.106 RESID 70 (A): N 128.317 128.317 129.325 -1.008 RESID 70 (A): HA 3.890 3.890 4.013 -0.123 RESID 70 (A): C 179.960 179.960 178.737 1.223 RESID 70 (A): CA 55.809 55.809 55.686 0.123 RESID 70 (A): CB 18.483 18.483 19.007 -0.524 RESID 70 (A): H 8.750 8.750 8.641 0.109 RESID 71 (T): N 113.220 113.220 114.521 -1.301 RESID 71 (T): HA 3.966 3.966 4.039 -0.073 RESID 71 (T): C 177.142 177.142 176.320 0.822 RESID 71 (T): CA 66.023 66.023 67.310 -1.287 RESID 71 (T): CB 68.397 68.397 68.558 -0.161 RESID 71 (T): H 7.955 7.955 7.994 -0.039 RESID 72 (K): N 122.037 122.037 121.693 0.344 RESID 72 (K): HA 3.855 3.855 4.197 -0.342 RESID 72 (K): C 178.334 178.334 179.078 -0.744 RESID 72 (K): CA 59.919 59.919 59.415 0.504 RESID 72 (K): CB 32.946 32.946 31.867 1.079 RESID 72 (K): H 8.253 8.253 8.199 0.054 RESID 73 (R): N 120.463 120.463 119.352 1.111 RESID 73 (R): HA 3.639 3.639 4.197 -0.558 RESID 73 (R): C 177.355 177.355 178.936 -1.581 RESID 73 (R): CA 60.655 60.655 58.430 2.225 RESID 73 (R): CB 28.808 28.808 29.652 -0.844 RESID 73 (R): H 9.232 9.232 8.468 0.764 RESID 74 (N): N 114.968 114.968 118.400 -3.432 RESID 74 (N): HA 4.420 4.420 4.589 -0.169 RESID 74 (N): C 177.960 177.960 177.593 0.367 RESID 74 (N): CA 56.604 56.604 55.924 0.680 RESID 74 (N): CB 38.661 38.661 38.382 0.279 RESID 74 (N): H 7.537 7.537 7.889 -0.352 RESID 75 (I): N 118.531 118.531 120.325 -1.794 RESID 75 (I): HA 3.660 3.660 3.799 -0.139 RESID 75 (I): C 177.160 177.160 177.301 -0.141 RESID 75 (I): CA 65.134 65.134 63.220 1.914 RESID 75 (I): CB 38.671 38.671 38.108 0.563 RESID 75 (I): H 7.287 7.287 8.074 -0.787 RESID 76 (Y): N 122.674 122.674 121.867 0.807 RESID 76 (Y): HA 3.885 3.885 4.239 -0.354 RESID 76 (Y): C 177.613 177.613 177.481 0.132 RESID 76 (Y): CA 61.717 61.717 61.017 0.700 RESID 76 (Y): CB 39.310 39.310 38.228 1.081 RESID 76 (Y): H 8.933 8.933 8.672 0.261 RESID 77 (D): N 116.921 116.921 117.330 -0.409 RESID 77 (D): HA 4.420 4.420 4.088 0.332 RESID 77 (D): C 177.863 177.863 177.145 0.718 RESID 77 (D): CA 56.621 56.621 55.905 0.716 RESID 77 (D): CB 39.726 39.726 40.937 -1.211 RESID 77 (D): H 9.003 9.003 7.845 1.158 RESID 78 (K): N 117.429 117.429 116.989 0.440 RESID 78 (K): HA 3.933 3.933 4.146 -0.213 RESID 78 (K): C 177.446 177.446 176.975 0.471 RESID 78 (K): CA 58.137 58.137 56.993 1.144 RESID 78 (K): CB 33.982 33.982 34.461 -0.479 RESID 78 (K): H 7.036 7.036 7.659 -0.623 RESID 79 (Y): N 115.750 115.750 119.060 -3.310 RESID 79 (Y): HA 4.659 4.659 4.559 0.100 RESID 79 (Y): C 175.863 175.863 175.540 0.323 RESID 79 (Y): CA 56.617 56.617 57.170 -0.554 RESID 79 (Y): CB 42.109 42.109 39.411 2.698 RESID 79 (Y): H 8.381 8.381 8.279 0.102 RESID 80 (G): N 110.036 110.036 109.625 0.411 RESID 80 (G): C 174.776 174.776 175.384 -0.608 RESID 80 (G): CA 45.309 45.309 44.935 0.374 RESID 80 (G): H 8.256 8.256 8.495 -0.239 RESID 81 (S): N 123.218 123.218 115.998 7.220 RESID 81 (S): HA 4.238 4.238 4.388 -0.150 RESID 81 (S): C 178.239 178.239 176.979 1.260 RESID 81 (S): CA 65.413 65.413 60.991 4.422 RESID 81 (S): CB 63.134 63.134 63.103 0.031 RESID 81 (S): H 9.624 9.624 8.624 1.000 RESID 82 (L): N 123.646 123.646 121.150 2.496 RESID 82 (L): HA 4.237 4.237 4.193 0.044 RESID 82 (L): C 178.015 178.015 178.073 -0.058 RESID 82 (L): CA 58.128 58.128 57.951 0.177 RESID 82 (L): CB 41.623 41.623 41.416 0.207 RESID 82 (L): H 9.236 9.236 7.865 1.371 RESID 83 (G): N 105.974 105.974 106.780 -0.806 RESID 83 (G): C 174.858 174.858 176.373 -1.515 RESID 83 (G): CA 47.774 47.774 47.250 0.524 RESID 83 (G): H 7.515 7.515 8.228 -0.713 RESID 84 (L): N 119.433 119.433 122.523 -3.090 RESID 84 (L): HA 4.069 4.069 4.084 -0.015 RESID 84 (L): C 179.079 179.079 178.588 0.491 RESID 84 (L): CA 57.585 57.585 57.320 0.265 RESID 84 (L): CB 41.471 41.471 41.807 -0.336 RESID 84 (L): H 7.778 7.778 8.077 -0.299 RESID 85 (Y): N 121.542 121.542 120.612 0.930 RESID 85 (Y): HA 4.232 4.232 4.077 0.155 RESID 85 (Y): C 177.459 177.459 176.979 0.480 RESID 85 (Y): CA 61.132 61.132 61.300 -0.168 RESID 85 (Y): CB 38.557 38.557 38.176 0.381 RESID 85 (Y): H 7.896 7.896 8.233 -0.337 RESID 86 (V): N 120.172 120.172 116.587 3.585 RESID 86 (V): HA 3.227 3.227 3.673 -0.446 RESID 86 (V): C 178.004 178.004 177.076 0.928 RESID 86 (V): CA 66.465 66.465 63.617 2.848 RESID 86 (V): CB 31.405 31.405 32.607 -1.202 RESID 86 (V): H 8.490 8.490 7.838 0.652 RESID 87 (A): N 121.524 121.524 122.541 -1.017 RESID 87 (A): HA 3.691 3.691 4.148 -0.457 RESID 87 (A): C 179.885 179.885 179.171 0.714 RESID 87 (A): CA 54.528 54.528 55.382 -0.854 RESID 87 (A): CB 18.190 18.190 18.453 -0.263 RESID 87 (A): H 8.338 8.338 8.331 0.007 RESID 88 (E): N 117.850 117.850 117.989 -0.139 RESID 88 (E): HA 3.859 3.859 3.997 -0.138 RESID 88 (E): C 178.059 178.059 178.531 -0.472 RESID 88 (E): CA 58.750 58.750 58.846 -0.096 RESID 88 (E): CB 29.509 29.509 29.135 0.374 RESID 88 (E): H 7.794 7.794 8.459 -0.665 RESID 89 (Q): N 116.020 116.020 117.057 -1.037 RESID 89 (Q): HA 3.661 3.661 4.010 -0.349 RESID 89 (Q): C 177.587 177.587 177.081 0.506 RESID 89 (Q): CA 57.104 57.104 57.665 -0.561 RESID 89 (Q): CB 28.684 28.684 28.952 -0.268 RESID 89 (Q): H 7.708 7.708 7.580 0.128 RESID 90 (F): N 114.406 114.406 115.827 -1.421 RESID 90 (F): HA 4.703 4.703 4.647 0.056 RESID 90 (F): C 176.259 176.259 175.514 0.745 RESID 90 (F): CA 57.368 57.368 59.040 -1.672 RESID 90 (F): CB 40.165 40.165 41.433 -1.268 RESID 90 (F): H 8.227 8.227 7.910 0.317 RESID 91 (G): N 111.190 111.190 107.542 3.648 RESID 91 (G): C 175.285 175.285 173.497 1.788 RESID 91 (G): CA 45.021 45.021 44.855 0.167 RESID 91 (G): H 7.630 7.630 7.618 0.012 RESID 92 (E): N 123.544 123.544 124.903 -1.359 RESID 92 (E): HA 3.807 3.807 3.912 -0.105 RESID 92 (E): C 177.916 177.916 177.526 0.390 RESID 92 (E): CA 59.398 59.398 59.706 -0.309 RESID 92 (E): CB 29.534 29.534 30.118 -0.584 RESID 92 (E): H 8.799 8.799 8.887 -0.088 RESID 93 (E): N 118.412 118.412 116.164 2.248 RESID 93 (E): HA 4.185 4.185 4.168 0.017 RESID 93 (E): C 176.779 176.779 176.808 -0.029 RESID 93 (E): CA 57.821 57.821 58.718 -0.897 RESID 93 (E): CB 28.796 28.796 29.160 -0.364 RESID 93 (E): H 9.413 9.413 8.702 0.711 RESID 94 (N): N 116.594 116.594 117.621 -1.027 RESID 94 (N): HA 4.915 4.915 4.754 0.161 RESID 94 (N): C 175.691 175.691 177.217 -1.526 RESID 94 (N): CA 53.301 53.301 54.794 -1.493 RESID 94 (N): CB 39.786 39.786 39.791 -0.005 RESID 94 (N): H 7.826 7.826 7.886 -0.060 RESID 95 (V): N 120.021 120.021 116.393 3.628 RESID 95 (V): HA 3.681 3.681 4.166 -0.485 RESID 95 (V): C 176.290 176.290 177.316 -1.026 RESID 95 (V): CA 65.581 65.581 64.466 1.115 RESID 95 (V): CB 32.012 32.012 31.882 0.130 RESID 95 (V): H 7.375 7.375 7.964 -0.589 RESID 96 (N): N 116.386 116.386 119.037 -2.651 RESID 96 (N): HA 4.437 4.437 4.599 -0.162 RESID 96 (N): C 176.755 176.755 177.396 -0.641 RESID 96 (N): CA 55.782 55.782 56.160 -0.378 RESID 96 (N): CB 38.094 38.094 38.850 -0.756 RESID 96 (N): H 8.336 8.336 7.802 0.534 RESID 97 (T): N 111.167 111.167 115.104 -3.937 RESID 97 (T): HA 3.978 3.978 4.347 -0.369 RESID 97 (T): C 174.623 174.623 175.216 -0.593 RESID 97 (T): CA 63.526 63.526 64.594 -1.068 RESID 97 (T): CB 69.072 69.072 68.886 0.186 RESID 97 (T): H 7.561 7.561 8.215 -0.654 RESID 98 (Y): N 120.595 120.595 120.342 0.253 RESID 98 (Y): HA 3.959 3.959 4.544 -0.585 RESID 98 (Y): C 175.446 175.446 175.328 0.118 RESID 98 (Y): CA 59.747 59.747 57.545 2.202 RESID 98 (Y): CB 39.033 39.033 39.024 0.009 RESID 98 (Y): H 7.493 7.493 7.458 0.035 RESID 99 (F): N 117.597 117.597 117.753 -0.156 RESID 99 (F): HA 4.467 4.467 4.481 -0.014 RESID 99 (F): C 174.617 174.617 175.531 -0.914 RESID 99 (F): CA 58.158 58.158 56.444 1.714 RESID 99 (F): CB 40.378 40.378 39.343 1.035 RESID 99 (F): H 7.391 7.391 7.890 -0.499 N HA C CA CB H RESID 2 (A): 3.640 0.022 0.136 0.322 0.463 0.477 RESID 3 (D): -1.621 -0.258 -0.593 0.853 -2.466 -0.090 RESID 4 (Q): 1.189 -0.065 -0.797 -1.215 0.117 -0.316 RESID 5 (R): 1.676 -0.231 1.364 1.635 1.206 -0.092 RESID 6 (Q): 5.701 0.126 1.102 -0.729 1.176 0.542 RESID 7 (R): -0.390 -0.295 0.250 0.033 0.628 -0.267 RESID 8 (S): 0.653 0.027 -1.064 -1.451 2.928 0.636 RESID 12 (S): 1.087 -0.265 0.642 0.030 0.039 0.205 RESID 13 (G): 7.896 ----- -2.186 1.819 ----- 2.024 RESID 14 (E): -7.503 0.396 1.219 -2.134 4.223 0.390 RESID 15 (S): 7.643 -0.057 1.861 5.160 -0.915 2.155 RESID 16 (L): 0.061 -0.010 -0.432 -0.737 -0.205 1.640 RESID 17 (Y): 0.230 -0.864 1.536 2.777 0.009 -1.308 RESID 18 (H): 0.595 0.140 ----- 0.296 -2.347 0.115 RESID 19 (V): 4.266 0.028 0.052 -0.178 -1.184 0.415 RESID 20 (L): 3.597 -0.324 -0.641 -0.287 0.039 -0.635 RESID 21 (G): 1.102 ----- 0.574 0.805 ----- 0.202 RESID 22 (L): -1.468 0.026 0.693 -0.814 0.652 0.292 RESID 23 (D): -1.699 -0.116 -0.540 -1.768 1.220 -0.563 RESID 24 (K): -2.500 -1.628 0.256 -0.600 2.488 -0.513 RESID 25 (N): -2.652 -0.283 0.103 -1.197 -1.534 -0.673 RESID 26 (A): 0.441 -0.165 1.375 1.880 0.299 -0.080 RESID 27 (T): 3.289 0.250 -0.224 -0.511 0.942 0.764 RESID 28 (S): 0.998 -0.231 1.539 1.708 -0.126 0.349 RESID 29 (D): -1.864 -0.163 0.653 0.596 -0.612 0.371 RESID 30 (D): 0.186 -0.172 0.312 0.331 -0.210 0.328 RESID 31 (I): 1.959 -0.152 -0.590 0.302 1.357 0.311 RESID 32 (K): 1.385 -0.187 -0.632 2.223 0.762 0.298 RESID 33 (K): -1.423 -0.160 0.412 1.266 1.069 0.527 RESID 34 (S): 1.291 0.030 0.667 0.765 -0.087 -0.453 RESID 35 (Y): -1.504 -0.555 -1.472 1.387 0.048 1.047 RESID 36 (R): -2.897 0.084 0.508 -0.293 -0.207 -0.207 RESID 37 (K): 0.285 -0.009 1.867 0.727 0.819 -0.590 RESID 38 (L): 2.424 -0.499 -0.062 1.223 -0.433 0.815 RESID 39 (A): -0.712 -0.280 -0.499 -0.120 -1.314 1.015 RESID 40 (L): 1.070 -0.458 0.951 0.909 1.153 -0.737 RESID 41 (K): -0.847 -0.330 1.249 1.012 -0.309 -0.291 RESID 42 (Y): -2.289 -0.126 -1.687 0.257 -0.988 -0.432 RESID 43 (H): -1.198 -0.462 ----- 1.224 -0.166 -0.468 RESID 44 (P): ----- -0.377 1.419 0.549 -0.613 ----- RESID 45 (D): 3.798 -0.100 0.204 0.199 -0.699 1.839 RESID 46 (K): -0.716 0.055 -1.290 -2.156 -0.626 -0.363 RESID 47 (N): -0.397 -0.061 -1.543 0.467 2.136 -0.283 RESID 48 (P): ----- -0.259 -0.686 0.252 -0.587 ----- RESID 49 (D): -0.403 0.025 -0.400 -1.025 -0.166 -0.255 RESID 50 (N): -2.983 0.074 -0.139 -0.476 0.732 -0.454 RESID 51 (P): ----- -0.028 -0.070 0.158 -0.265 ----- RESID 52 (E): -0.728 0.112 0.160 -0.289 0.197 -0.260 RESID 53 (A): -0.579 -0.214 -0.696 -0.281 -0.422 -0.686 RESID 54 (A): -1.227 0.222 1.558 0.030 -0.553 -0.068 RESID 55 (D): 1.784 0.017 0.392 0.049 -0.673 0.289 RESID 56 (K): 1.503 -0.074 0.028 -0.680 -0.839 -0.558 RESID 57 (F): 0.985 -0.152 0.516 0.468 -0.102 0.118 RESID 58 (K): -0.413 -0.041 1.082 0.918 -0.255 0.492 RESID 59 (E): 0.460 -0.020 1.158 0.462 0.523 -0.204 RESID 60 (I): 4.009 -0.129 0.308 0.944 0.733 0.380 RESID 61 (N): 2.156 0.616 1.742 1.215 -0.025 0.297 RESID 62 (N): 3.206 -0.215 -0.941 0.552 -0.042 0.887 RESID 63 (A): -2.393 -0.248 0.042 1.247 0.387 0.067 RESID 64 (H): -5.285 -0.576 ----- 0.807 0.552 0.447 RESID 65 (A): 2.749 -0.424 0.405 1.100 -1.483 -0.590 RESID 66 (I): -1.228 -0.316 -0.822 0.120 1.500 0.005 RESID 67 (L): -5.019 -0.316 -1.530 -0.786 0.277 0.193 RESID 68 (T): -6.766 -0.306 -1.085 -0.764 -0.965 -0.781 RESID 69 (D): 1.089 -0.028 -0.902 -1.396 0.802 -1.106 RESID 70 (A): -1.008 -0.123 1.223 0.123 -0.524 0.109 RESID 71 (T): -1.301 -0.073 0.822 -1.287 -0.161 -0.039 RESID 72 (K): 0.344 -0.342 -0.744 0.504 1.079 0.054 RESID 73 (R): 1.111 -0.558 -1.581 2.225 -0.844 0.764 RESID 74 (N): -3.432 -0.169 0.367 0.680 0.279 -0.352 RESID 75 (I): -1.794 -0.139 -0.141 1.914 0.563 -0.787 RESID 76 (Y): 0.807 -0.354 0.132 0.700 1.081 0.261 RESID 77 (D): -0.409 0.332 0.718 0.716 -1.211 1.158 RESID 78 (K): 0.440 -0.213 0.471 1.144 -0.479 -0.623 RESID 79 (Y): -3.310 0.100 0.323 -0.554 2.698 0.102 RESID 80 (G): 0.411 ----- -0.608 0.374 ----- -0.239 RESID 81 (S): 7.220 -0.150 1.260 4.422 0.031 1.000 RESID 82 (L): 2.496 0.044 -0.058 0.177 0.207 1.371 RESID 83 (G): -0.806 ----- -1.515 0.524 ----- -0.713 RESID 84 (L): -3.090 -0.015 0.491 0.265 -0.336 -0.299 RESID 85 (Y): 0.930 0.155 0.480 -0.168 0.381 -0.337 RESID 86 (V): 3.585 -0.446 0.928 2.848 -1.202 0.652 RESID 87 (A): -1.017 -0.457 0.714 -0.854 -0.263 0.007 RESID 88 (E): -0.139 -0.138 -0.472 -0.096 0.374 -0.665 RESID 89 (Q): -1.037 -0.349 0.506 -0.561 -0.268 0.128 RESID 90 (F): -1.421 0.056 0.745 -1.672 -1.268 0.317 RESID 91 (G): 3.648 ----- 1.788 0.167 ----- 0.012 RESID 92 (E): -1.359 -0.105 0.390 -0.309 -0.584 -0.088 RESID 93 (E): 2.248 0.017 -0.029 -0.897 -0.364 0.711 RESID 94 (N): -1.027 0.161 -1.526 -1.493 -0.005 -0.060 RESID 95 (V): 3.628 -0.485 -1.026 1.115 0.130 -0.589 RESID 96 (N): -2.651 -0.162 -0.641 -0.378 -0.756 0.534 RESID 97 (T): -3.937 -0.369 -0.593 -1.068 0.186 -0.654 RESID 98 (Y): 0.253 -0.585 0.118 2.202 0.009 0.035 RESID 99 (F): -0.156 -0.014 -0.914 1.714 1.035 -0.499 DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 92 Average Difference: -0.162 +/- 2.743 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 101 Average Difference: 0.169 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 93 Average Difference: -0.055 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 96 Average Difference: -0.332 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.042 ppm Count: 91 Average Difference: -0.082 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 92 Average Difference: -0.086 +/- 0.659 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.777 -0.747 RESID 1 (M): C 172.238 172.238 174.661 -2.423 RESID 1 (M): CA 55.003 55.003 54.641 0.362 RESID 1 (M): CB 32.969 32.969 33.907 -0.938 RESID 2 (A): N 126.897 126.897 127.171 -0.274 RESID 2 (A): HA 4.299 4.299 4.563 -0.264 RESID 2 (A): C 176.894 176.894 176.698 0.196 RESID 2 (A): CA 52.535 52.535 51.015 1.520 RESID 2 (A): CB 19.138 19.138 20.428 -1.290 RESID 2 (A): H 8.666 8.666 8.361 0.305 RESID 3 (D): N 120.071 120.071 117.580 2.491 RESID 3 (D): HA 4.468 4.468 4.584 -0.116 RESID 3 (D): C 176.349 176.349 176.744 -0.395 RESID 3 (D): CA 54.251 54.251 53.872 0.379 RESID 3 (D): CB 41.147 41.147 41.798 -0.651 RESID 3 (D): H 8.330 8.330 8.612 -0.282 RESID 4 (Q): N 120.940 120.940 119.971 0.969 RESID 4 (Q): HA 4.230 4.230 4.453 -0.223 RESID 4 (Q): C 176.109 176.109 176.820 -0.711 RESID 4 (Q): CA 56.053 56.053 55.623 0.430 RESID 4 (Q): CB 29.217 29.217 28.120 1.097 RESID 4 (Q): H 8.341 8.341 8.636 -0.295 RESID 5 (R): N 121.419 121.419 118.688 2.731 RESID 5 (R): HA 4.199 4.199 4.134 0.065 RESID 5 (R): C 176.414 176.414 176.834 -0.420 RESID 5 (R): CA 56.460 56.460 57.457 -0.997 RESID 5 (R): CB 30.536 30.536 29.693 0.843 RESID 5 (R): H 8.298 8.298 7.903 0.395 RESID 6 (Q): N 120.823 120.823 117.987 2.836 RESID 6 (Q): HA 4.142 4.142 4.229 -0.087 RESID 6 (Q): C 175.835 175.835 176.133 -0.298 RESID 6 (Q): CA 56.027 56.027 56.122 -0.095 RESID 6 (Q): CB 28.991 28.991 29.015 -0.024 RESID 6 (Q): H 8.288 8.288 8.158 0.130 RESID 7 (R): N 121.497 121.497 121.395 0.102 RESID 7 (R): HA 4.239 4.239 4.386 -0.147 RESID 7 (R): C 176.109 176.109 176.438 -0.329 RESID 7 (R): CA 56.075 56.075 56.675 -0.600 RESID 7 (R): CB 30.913 30.913 30.130 0.783 RESID 7 (R): H 8.127 8.127 8.699 -0.572 RESID 8 (S): N 117.424 117.424 116.033 1.391 RESID 8 (S): HA 4.457 4.457 4.449 0.008 RESID 8 (S): C 173.743 173.743 174.968 -1.225 RESID 8 (S): CA 57.277 57.277 58.917 -1.640 RESID 8 (S): CB 65.869 65.869 63.259 2.610 RESID 8 (S): H 8.701 8.701 8.066 0.635 RESID 12 (S): N 118.043 118.043 119.412 -1.369 RESID 12 (S): HA 4.415 4.415 4.842 -0.427 RESID 12 (S): C 175.451 175.451 174.706 0.745 RESID 12 (S): CA 58.897 58.897 58.305 0.592 RESID 12 (S): CB 65.004 65.004 65.369 -0.365 RESID 12 (S): H 8.114 8.114 8.263 -0.149 RESID 13 (G): N 119.209 119.209 111.373 7.836 RESID 13 (G): C 173.208 173.208 175.355 -2.147 RESID 13 (G): CA 47.220 47.220 45.532 1.688 RESID 13 (G): H 11.145 11.145 8.884 2.261 RESID 14 (E): N 114.736 114.736 120.374 -5.638 RESID 14 (E): HA 4.706 4.706 4.400 0.306 RESID 14 (E): C 179.762 179.762 177.674 2.088 RESID 14 (E): CA 56.887 56.887 58.003 -1.116 RESID 14 (E): CB 33.808 33.808 28.284 5.524 RESID 14 (E): H 8.819 8.819 8.355 0.464 RESID 15 (S): N 121.815 121.815 114.368 7.447 RESID 15 (S): HA 3.996 3.996 4.239 -0.243 RESID 15 (S): C 177.835 177.835 175.439 2.396 RESID 15 (S): CA 64.134 64.134 58.006 6.128 RESID 15 (S): CB 61.933 61.933 63.331 -1.398 RESID 15 (S): H 9.877 9.877 7.535 2.342 RESID 16 (L): N 122.781 122.781 121.875 0.906 RESID 16 (L): HA 3.918 3.918 3.946 -0.028 RESID 16 (L): C 178.520 178.520 178.118 0.402 RESID 16 (L): CA 57.487 57.487 58.362 -0.875 RESID 16 (L): CB 41.022 41.022 41.363 -0.341 RESID 16 (L): H 9.039 9.039 7.617 1.422 RESID 17 (Y): N 113.879 113.879 113.306 0.573 RESID 17 (Y): HA 3.692 3.692 4.597 -0.905 RESID 17 (Y): C 179.459 179.459 178.272 1.187 RESID 17 (Y): CA 62.280 62.280 59.573 2.707 RESID 17 (Y): CB 37.124 37.124 37.031 0.093 RESID 17 (Y): H 6.659 6.659 8.156 -1.497 RESID 18 (H): N 117.389 117.389 118.625 -1.236 RESID 18 (H): HA 4.602 4.602 4.200 0.402 RESID 18 (H): CA 58.136 58.136 58.694 -0.558 RESID 18 (H): CB 28.081 28.081 30.072 -1.991 RESID 18 (H): H 7.925 7.925 7.177 0.748 RESID 19 (V): N 121.341 121.341 118.306 3.035 RESID 19 (V): HA 3.707 3.707 3.694 0.013 RESID 19 (V): C 176.333 176.333 177.183 -0.850 RESID 19 (V): CA 65.840 65.840 65.519 0.321 RESID 19 (V): CB 31.422 31.422 32.223 -0.801 RESID 19 (V): H 7.872 7.872 8.004 -0.132 RESID 20 (L): N 114.766 114.766 112.692 2.074 RESID 20 (L): HA 4.329 4.329 4.705 -0.376 RESID 20 (L): C 176.081 176.081 177.565 -1.484 RESID 20 (L): CA 53.508 53.508 54.360 -0.852 RESID 20 (L): CB 42.723 42.723 42.893 -0.170 RESID 20 (L): H 6.604 6.604 7.397 -0.793 RESID 21 (G): N 109.076 109.076 108.421 0.655 RESID 21 (G): C 174.358 174.358 173.769 0.589 RESID 21 (G): CA 46.360 46.360 45.212 1.148 RESID 21 (G): H 7.941 7.941 8.131 -0.190 RESID 22 (L): N 119.508 119.508 120.957 -1.449 RESID 22 (L): HA 4.743 4.743 4.709 0.034 RESID 22 (L): C 174.915 174.915 174.110 0.805 RESID 22 (L): CA 52.887 52.887 54.377 -1.490 RESID 22 (L): CB 46.070 46.070 45.441 0.628 RESID 22 (L): H 7.821 7.821 7.743 0.078 RESID 23 (D): N 118.798 118.798 120.549 -1.751 RESID 23 (D): HA 4.662 4.662 4.785 -0.123 RESID 23 (D): C 175.124 175.124 175.759 -0.635 RESID 23 (D): CA 52.211 52.211 53.858 -1.647 RESID 23 (D): CB 43.333 43.333 42.156 1.177 RESID 23 (D): H 8.015 8.015 8.595 -0.580 RESID 24 (K): N 116.031 116.031 119.601 -3.570 RESID 24 (K): HA 2.198 2.198 3.844 -1.646 RESID 24 (K): C 175.965 175.965 175.609 0.356 RESID 24 (K): CA 57.408 57.408 57.913 -0.504 RESID 24 (K): CB 32.423 32.423 30.141 2.282 RESID 24 (K): H 7.852 7.852 8.587 -0.735 RESID 25 (N): N 114.282 114.282 116.617 -2.335 RESID 25 (N): HA 4.447 4.447 4.700 -0.253 RESID 25 (N): C 175.173 175.173 175.717 -0.544 RESID 25 (N): CA 52.944 52.944 53.483 -0.539 RESID 25 (N): CB 37.763 37.763 38.974 -1.211 RESID 25 (N): H 7.591 7.591 8.380 -0.789 RESID 26 (A): N 122.946 122.946 123.182 -0.236 RESID 26 (A): HA 4.359 4.359 4.497 -0.138 RESID 26 (A): C 177.963 177.963 176.939 1.024 RESID 26 (A): CA 52.934 52.934 51.877 1.057 RESID 26 (A): CB 20.958 20.958 19.788 1.170 RESID 26 (A): H 7.565 7.565 7.690 -0.125 RESID 27 (T): N 112.986 112.986 108.836 4.150 RESID 27 (T): HA 4.588 4.588 4.288 0.300 RESID 27 (T): C 176.027 176.027 176.016 0.011 RESID 27 (T): CA 60.422 60.422 60.575 -0.153 RESID 27 (T): CB 71.773 71.773 70.447 1.326 RESID 27 (T): H 9.054 9.054 8.079 0.975 RESID 28 (S): N 115.865 115.865 114.486 1.379 RESID 28 (S): HA 3.914 3.914 4.271 -0.357 RESID 28 (S): C 176.652 176.652 175.477 1.175 RESID 28 (S): CA 62.453 62.453 60.996 1.457 RESID 28 (S): CB 62.412 62.412 62.546 -0.134 RESID 28 (S): H 9.070 9.070 8.778 0.292 RESID 29 (D): N 120.040 120.040 121.552 -1.512 RESID 29 (D): HA 4.409 4.409 4.674 -0.265 RESID 29 (D): C 178.081 178.081 177.427 0.654 RESID 29 (D): CA 57.769 57.769 57.002 0.767 RESID 29 (D): CB 40.973 40.973 41.850 -0.877 RESID 29 (D): H 8.135 8.135 7.840 0.295 RESID 30 (D): N 120.930 120.930 120.362 0.568 RESID 30 (D): HA 4.361 4.361 4.554 -0.193 RESID 30 (D): C 179.367 179.367 178.826 0.541 RESID 30 (D): CA 57.678 57.678 57.385 0.293 RESID 30 (D): CB 40.986 40.986 41.125 -0.139 RESID 30 (D): H 7.831 7.831 7.521 0.310 RESID 31 (I): N 121.829 121.829 119.452 2.377 RESID 31 (I): HA 3.505 3.505 3.660 -0.155 RESID 31 (I): C 177.197 177.197 177.971 -0.774 RESID 31 (I): CA 65.566 65.566 65.118 0.448 RESID 31 (I): CB 38.370 38.370 37.194 1.176 RESID 31 (I): H 8.155 8.155 7.970 0.185 RESID 32 (K): N 119.499 119.499 118.602 0.897 RESID 32 (K): HA 4.061 4.061 4.324 -0.263 RESID 32 (K): C 178.954 178.954 179.460 -0.506 RESID 32 (K): CA 60.749 60.749 58.632 2.117 RESID 32 (K): CB 32.657 32.657 32.056 0.601 RESID 32 (K): H 8.134 8.134 7.552 0.582 RESID 33 (K): N 118.935 118.935 120.021 -1.086 RESID 33 (K): HA 3.958 3.958 4.121 -0.163 RESID 33 (K): C 179.631 179.631 179.273 0.358 RESID 33 (K): CA 60.008 60.008 58.832 1.176 RESID 33 (K): CB 32.760 32.760 31.762 0.998 RESID 33 (K): H 8.327 8.327 7.713 0.614 RESID 34 (S): N 115.063 115.063 113.642 1.421 RESID 34 (S): HA 4.251 4.251 4.185 0.066 RESID 34 (S): C 176.422 176.422 175.001 1.421 RESID 34 (S): CA 61.804 61.804 61.114 0.690 RESID 34 (S): CB 63.023 63.023 62.970 0.053 RESID 34 (S): H 8.188 8.188 8.383 -0.195 RESID 35 (Y): N 119.277 119.277 120.382 -1.105 RESID 35 (Y): HA 3.881 3.881 4.371 -0.490 RESID 35 (Y): C 175.618 175.618 177.418 -1.800 RESID 35 (Y): CA 61.769 61.769 60.274 1.495 RESID 35 (Y): CB 38.836 38.836 38.926 -0.090 RESID 35 (Y): H 8.477 8.477 7.321 1.156 RESID 36 (R): N 116.689 116.689 119.055 -2.366 RESID 36 (R): HA 3.441 3.441 3.374 0.067 RESID 36 (R): C 178.782 178.782 178.303 0.479 RESID 36 (R): CA 59.563 59.563 59.923 -0.360 RESID 36 (R): CB 29.868 29.868 30.141 -0.273 RESID 36 (R): H 7.958 7.958 8.636 -0.678 RESID 37 (K): N 116.988 116.988 116.182 0.806 RESID 37 (K): HA 3.960 3.960 3.997 -0.037 RESID 37 (K): C 179.533 179.533 177.774 1.759 RESID 37 (K): CA 59.394 59.394 58.649 0.745 RESID 37 (K): CB 32.756 32.756 32.031 0.725 RESID 37 (K): H 7.326 7.326 7.745 -0.419 RESID 38 (L): N 120.813 120.813 118.589 2.224 RESID 38 (L): HA 4.018 4.018 4.599 -0.581 RESID 38 (L): C 178.418 178.418 177.440 0.978 RESID 38 (L): CA 57.415 57.415 55.548 1.867 RESID 38 (L): CB 42.325 42.325 42.424 -0.099 RESID 38 (L): H 8.283 8.283 7.330 0.953 RESID 39 (A): N 122.663 122.663 123.648 -0.985 RESID 39 (A): HA 3.888 3.888 4.113 -0.225 RESID 39 (A): C 179.307 179.307 179.958 -0.651 RESID 39 (A): CA 55.369 55.369 54.816 0.553 RESID 39 (A): CB 16.964 16.964 18.388 -1.424 RESID 39 (A): H 9.004 9.004 7.795 1.209 RESID 40 (L): N 114.589 114.589 115.430 -0.841 RESID 40 (L): HA 4.019 4.019 4.159 -0.140 RESID 40 (L): C 178.908 178.908 177.519 1.389 RESID 40 (L): CA 57.302 57.302 56.363 0.939 RESID 40 (L): CB 41.988 41.988 39.977 2.011 RESID 40 (L): H 6.909 6.909 7.623 -0.714 RESID 41 (K): N 118.184 118.184 118.354 -0.170 RESID 41 (K): HA 3.827 3.827 4.035 -0.208 RESID 41 (K): C 178.253 178.253 177.085 1.168 RESID 41 (K): CA 58.743 58.743 58.188 0.555 RESID 41 (K): CB 32.937 32.937 32.384 0.553 RESID 41 (K): H 7.172 7.172 8.268 -1.096 RESID 42 (Y): N 113.982 113.982 116.052 -2.070 RESID 42 (Y): HA 4.480 4.480 4.539 -0.059 RESID 42 (Y): C 173.188 173.188 175.507 -2.319 RESID 42 (Y): CA 58.062 58.062 58.499 -0.437 RESID 42 (Y): CB 38.451 38.451 39.943 -1.492 RESID 42 (Y): H 7.749 7.749 7.672 0.077 RESID 43 (H): N 120.738 120.738 122.427 -1.689 RESID 43 (H): HA 3.554 3.554 4.092 -0.538 RESID 43 (H): CA 56.601 56.601 54.501 2.100 RESID 43 (H): CB 30.944 30.944 30.938 0.006 RESID 43 (H): H 7.181 7.181 7.443 -0.262 RESID 44 (P): HA 4.000 4.000 4.374 -0.374 RESID 44 (P): C 178.984 178.984 177.122 1.862 RESID 44 (P): CA 65.455 65.455 65.085 0.370 RESID 44 (P): CB 31.558 31.558 31.849 -0.291 RESID 45 (D): N 121.038 121.038 115.750 5.288 RESID 45 (D): HA 4.347 4.347 4.288 0.059 RESID 45 (D): C 177.804 177.804 177.159 0.645 RESID 45 (D): CA 56.514 56.514 56.014 0.500 RESID 45 (D): CB 40.045 40.045 40.379 -0.334 RESID 45 (D): H 10.495 10.495 8.015 2.480 RESID 46 (K): N 116.137 116.137 116.655 -0.518 RESID 46 (K): HA 4.339 4.339 4.302 0.037 RESID 46 (K): C 175.542 175.542 176.671 -1.129 RESID 46 (K): CA 54.818 54.818 56.841 -2.023 RESID 46 (K): CB 33.138 33.138 33.920 -0.782 RESID 46 (K): H 7.495 7.495 7.767 -0.272 RESID 47 (N): N 117.774 117.774 118.255 -0.481 RESID 47 (N): HA 5.123 5.123 5.151 -0.028 RESID 47 (N): C 171.456 171.456 172.939 -1.483 RESID 47 (N): CA 51.543 51.543 51.093 0.450 RESID 47 (N): CB 41.347 41.347 39.336 2.011 RESID 47 (N): H 7.472 7.472 7.723 -0.251 RESID 48 (P): HA 4.351 4.351 4.577 -0.226 RESID 48 (P): C 177.232 177.232 177.381 -0.149 RESID 48 (P): CA 64.044 64.044 63.685 0.358 RESID 48 (P): CB 31.559 31.559 32.231 -0.672 RESID 49 (D): N 117.650 117.650 118.044 -0.394 RESID 49 (D): HA 4.381 4.381 4.285 0.096 RESID 49 (D): C 174.704 174.704 174.894 -0.190 RESID 49 (D): CA 54.508 54.508 55.110 -0.602 RESID 49 (D): CB 40.304 40.304 40.227 0.077 RESID 49 (D): H 8.648 8.648 8.632 0.016 RESID 50 (N): N 114.697 114.697 117.714 -3.017 RESID 50 (N): HA 5.178 5.178 5.063 0.115 RESID 50 (N): C 173.754 173.754 173.868 -0.114 RESID 50 (N): CA 50.185 50.185 50.827 -0.642 RESID 50 (N): CB 39.524 39.524 38.973 0.551 RESID 50 (N): H 7.358 7.358 7.947 -0.589 RESID 51 (P): HA 4.356 4.356 4.335 0.021 RESID 51 (P): C 178.252 178.252 178.357 -0.105 RESID 51 (P): CA 64.656 64.656 64.451 0.205 RESID 51 (P): CB 32.069 32.069 32.364 -0.295 RESID 52 (E): N 118.533 118.533 119.246 -0.713 RESID 52 (E): HA 4.184 4.184 4.030 0.154 RESID 52 (E): C 178.703 178.703 178.773 -0.070 RESID 52 (E): CA 58.865 58.865 59.179 -0.314 RESID 52 (E): CB 29.198 29.198 29.101 0.097 RESID 52 (E): H 8.047 8.047 8.351 -0.304 RESID 53 (A): N 122.127 122.127 121.278 0.849 RESID 53 (A): HA 3.968 3.968 4.338 -0.370 RESID 53 (A): C 178.536 178.536 179.472 -0.936 RESID 53 (A): CA 54.971 54.971 55.014 -0.043 RESID 53 (A): CB 17.817 17.817 18.180 -0.363 RESID 53 (A): H 7.611 7.611 8.665 -1.054 RESID 54 (A): N 119.528 119.528 121.416 -1.888 RESID 54 (A): HA 4.220 4.220 4.070 0.150 RESID 54 (A): C 180.836 180.836 179.279 1.557 RESID 54 (A): CA 55.152 55.152 55.560 -0.408 RESID 54 (A): CB 17.860 17.860 18.072 -0.212 RESID 54 (A): H 7.687 7.687 7.719 -0.032 RESID 55 (D): N 120.085 120.085 118.305 1.780 RESID 55 (D): HA 4.410 4.410 4.415 -0.005 RESID 55 (D): C 178.919 178.919 178.597 0.322 RESID 55 (D): CA 57.365 57.365 57.405 -0.040 RESID 55 (D): CB 40.282 40.282 40.719 -0.437 RESID 55 (D): H 7.984 7.984 7.769 0.215 RESID 56 (K): N 120.921 120.921 119.283 1.638 RESID 56 (K): HA 3.903 3.903 3.927 -0.024 RESID 56 (K): C 178.810 178.810 178.727 0.083 RESID 56 (K): CA 58.376 58.376 58.606 -0.230 RESID 56 (K): CB 30.911 30.911 31.746 -0.835 RESID 56 (K): H 7.774 7.774 8.133 -0.359 RESID 57 (F): N 120.024 120.024 120.290 -0.266 RESID 57 (F): HA 3.999 3.999 4.218 -0.219 RESID 57 (F): C 177.531 177.531 177.314 0.217 RESID 57 (F): CA 61.493 61.493 61.001 0.492 RESID 57 (F): CB 39.055 39.055 39.142 -0.087 RESID 57 (F): H 8.834 8.834 8.826 0.008 RESID 58 (K): N 119.344 119.344 119.986 -0.642 RESID 58 (K): HA 3.926 3.926 3.898 0.028 RESID 58 (K): C 179.141 179.141 177.953 1.188 RESID 58 (K): CA 59.907 59.907 59.072 0.835 RESID 58 (K): CB 32.240 32.240 32.491 -0.251 RESID 58 (K): H 7.857 7.857 7.849 0.008 RESID 59 (E): N 119.706 119.706 118.752 0.954 RESID 59 (E): HA 4.046 4.046 4.110 -0.064 RESID 59 (E): C 180.089 180.089 179.003 1.086 RESID 59 (E): CA 59.400 59.400 58.856 0.544 RESID 59 (E): CB 29.879 29.879 29.626 0.253 RESID 59 (E): H 7.724 7.724 7.832 -0.108 RESID 60 (I): N 119.339 119.339 115.258 4.081 RESID 60 (I): HA 3.663 3.663 3.857 -0.194 RESID 60 (I): C 177.556 177.556 177.212 0.344 RESID 60 (I): CA 65.133 65.133 64.030 1.103 RESID 60 (I): CB 38.449 38.449 37.764 0.685 RESID 60 (I): H 8.378 8.378 8.393 -0.015 RESID 61 (N): N 119.914 119.914 117.877 2.037 RESID 61 (N): HA 4.283 4.283 4.322 -0.039 RESID 61 (N): C 177.775 177.775 176.231 1.544 RESID 61 (N): CA 56.606 56.606 55.894 0.712 RESID 61 (N): CB 38.219 38.219 38.209 0.010 RESID 61 (N): H 8.050 8.050 7.858 0.192 RESID 62 (N): N 119.459 119.459 116.857 2.602 RESID 62 (N): HA 4.280 4.280 4.538 -0.258 RESID 62 (N): C 175.797 175.797 176.804 -1.007 RESID 62 (N): CA 56.604 56.604 56.029 0.575 RESID 62 (N): CB 38.787 38.787 38.992 -0.205 RESID 62 (N): H 8.041 8.041 7.284 0.757 RESID 63 (A): N 119.724 119.724 122.260 -2.536 RESID 63 (A): HA 3.666 3.666 3.931 -0.265 RESID 63 (A): C 178.412 178.412 178.274 0.138 RESID 63 (A): CA 55.469 55.469 54.350 1.119 RESID 63 (A): CB 18.577 18.577 18.197 0.380 RESID 63 (A): H 7.879 7.879 7.697 0.182 RESID 64 (H): N 114.572 114.572 119.627 -5.055 RESID 64 (H): HA 3.516 3.516 4.060 -0.544 RESID 64 (H): CA 60.180 60.180 59.420 0.760 RESID 64 (H): CB 29.842 29.842 29.141 0.701 RESID 64 (H): H 8.006 8.006 7.541 0.465 RESID 65 (A): N 122.304 122.304 121.062 1.242 RESID 65 (A): HA 3.478 3.478 3.865 -0.387 RESID 65 (A): C 179.614 179.614 179.264 0.350 RESID 65 (A): CA 54.927 54.927 54.301 0.626 RESID 65 (A): CB 18.014 18.014 18.776 -0.762 RESID 65 (A): H 7.955 7.955 8.545 -0.590 RESID 66 (I): N 116.608 116.608 117.757 -1.149 RESID 66 (I): HA 3.415 3.415 3.740 -0.325 RESID 66 (I): C 176.810 176.810 177.744 -0.934 RESID 66 (I): CA 63.632 63.632 63.343 0.289 RESID 66 (I): CB 37.688 37.688 36.175 1.513 RESID 66 (I): H 7.409 7.409 7.409 0.000 RESID 67 (L): N 111.695 111.695 117.355 -5.660 RESID 67 (L): HA 3.654 3.654 3.962 -0.308 RESID 67 (L): C 177.460 177.460 179.144 -1.684 RESID 67 (L): CA 56.522 56.522 57.446 -0.924 RESID 67 (L): CB 41.923 41.923 41.652 0.271 RESID 67 (L): H 7.642 7.642 7.414 0.228 RESID 68 (T): N 103.350 103.350 109.560 -6.210 RESID 68 (T): HA 4.052 4.052 4.268 -0.216 RESID 68 (T): C 173.087 173.087 173.852 -0.765 RESID 68 (T): CA 61.460 61.460 62.460 -1.000 RESID 68 (T): CB 69.003 69.003 69.686 -0.683 RESID 68 (T): H 6.992 6.992 7.494 -0.502 RESID 69 (D): N 125.209 125.209 123.149 2.060 RESID 69 (D): HA 4.691 4.691 4.676 0.015 RESID 69 (D): C 174.971 174.971 176.079 -1.108 RESID 69 (D): CA 52.764 52.764 52.876 -0.112 RESID 69 (D): CB 42.661 42.661 42.159 0.502 RESID 69 (D): H 7.134 7.134 8.002 -0.868 RESID 70 (A): N 128.317 128.317 129.930 -1.613 RESID 70 (A): HA 3.890 3.890 4.064 -0.174 RESID 70 (A): C 179.960 179.960 179.037 0.923 RESID 70 (A): CA 55.809 55.809 54.751 1.058 RESID 70 (A): CB 18.483 18.483 18.859 -0.376 RESID 70 (A): H 8.750 8.750 8.826 -0.076 RESID 71 (T): N 113.220 113.220 115.653 -2.433 RESID 71 (T): HA 3.966 3.966 4.067 -0.101 RESID 71 (T): C 177.142 177.142 176.716 0.426 RESID 71 (T): CA 66.023 66.023 66.680 -0.657 RESID 71 (T): CB 68.397 68.397 68.684 -0.287 RESID 71 (T): H 7.955 7.955 8.028 -0.073 RESID 72 (K): N 122.037 122.037 122.253 -0.216 RESID 72 (K): HA 3.855 3.855 4.135 -0.280 RESID 72 (K): C 178.334 178.334 179.081 -0.747 RESID 72 (K): CA 59.919 59.919 59.232 0.687 RESID 72 (K): CB 32.946 32.946 32.085 0.861 RESID 72 (K): H 8.253 8.253 8.348 -0.095 RESID 73 (R): N 120.463 120.463 119.287 1.176 RESID 73 (R): HA 3.639 3.639 4.201 -0.562 RESID 73 (R): C 177.355 177.355 178.845 -1.490 RESID 73 (R): CA 60.655 60.655 58.441 2.214 RESID 73 (R): CB 28.808 28.808 29.635 -0.827 RESID 73 (R): H 9.232 9.232 8.500 0.732 RESID 74 (N): N 114.968 114.968 118.105 -3.137 RESID 74 (N): HA 4.420 4.420 4.588 -0.168 RESID 74 (N): C 177.960 177.960 177.247 0.713 RESID 74 (N): CA 56.604 56.604 56.216 0.388 RESID 74 (N): CB 38.661 38.661 38.704 -0.043 RESID 74 (N): H 7.537 7.537 7.725 -0.188 RESID 75 (I): N 118.531 118.531 119.896 -1.365 RESID 75 (I): HA 3.660 3.660 3.939 -0.279 RESID 75 (I): C 177.160 177.160 177.145 0.015 RESID 75 (I): CA 65.134 65.134 62.718 2.416 RESID 75 (I): CB 38.671 38.671 38.159 0.512 RESID 75 (I): H 7.287 7.287 7.973 -0.686 RESID 76 (Y): N 122.674 122.674 121.937 0.737 RESID 76 (Y): HA 3.885 3.885 4.303 -0.418 RESID 76 (Y): C 177.613 177.613 177.479 0.134 RESID 76 (Y): CA 61.717 61.717 61.005 0.712 RESID 76 (Y): CB 39.310 39.310 38.284 1.026 RESID 76 (Y): H 8.933 8.933 8.770 0.163 RESID 77 (D): N 116.921 116.921 117.157 -0.236 RESID 77 (D): HA 4.420 4.420 4.128 0.292 RESID 77 (D): C 177.863 177.863 177.063 0.800 RESID 77 (D): CA 56.621 56.621 56.090 0.531 RESID 77 (D): CB 39.726 39.726 41.050 -1.325 RESID 77 (D): H 9.003 9.003 7.923 1.080 RESID 78 (K): N 117.429 117.429 117.222 0.207 RESID 78 (K): HA 3.933 3.933 4.233 -0.300 RESID 78 (K): C 177.446 177.446 176.886 0.560 RESID 78 (K): CA 58.137 58.137 56.871 1.266 RESID 78 (K): CB 33.982 33.982 34.181 -0.199 RESID 78 (K): H 7.036 7.036 7.759 -0.723 RESID 79 (Y): N 115.750 115.750 119.447 -3.697 RESID 79 (Y): HA 4.659 4.659 4.695 -0.036 RESID 79 (Y): C 175.863 175.863 176.299 -0.436 RESID 79 (Y): CA 56.617 56.617 57.314 -0.697 RESID 79 (Y): CB 42.109 42.109 39.239 2.870 RESID 79 (Y): H 8.381 8.381 8.464 -0.083 RESID 80 (G): N 110.036 110.036 110.741 -0.705 RESID 80 (G): C 174.776 174.776 175.489 -0.713 RESID 80 (G): CA 45.309 45.309 45.346 -0.037 RESID 80 (G): H 8.256 8.256 8.630 -0.374 RESID 81 (S): N 123.218 123.218 116.289 6.929 RESID 81 (S): HA 4.238 4.238 4.479 -0.241 RESID 81 (S): C 178.239 178.239 176.659 1.580 RESID 81 (S): CA 65.413 65.413 61.441 3.972 RESID 81 (S): CB 63.134 63.134 63.147 -0.013 RESID 81 (S): H 9.624 9.624 8.399 1.225 RESID 82 (L): N 123.646 123.646 120.726 2.920 RESID 82 (L): HA 4.237 4.237 4.190 0.047 RESID 82 (L): C 178.015 178.015 178.503 -0.488 RESID 82 (L): CA 58.128 58.128 58.562 -0.434 RESID 82 (L): CB 41.623 41.623 41.492 0.131 RESID 82 (L): H 9.236 9.236 8.197 1.039 RESID 83 (G): N 105.974 105.974 106.514 -0.540 RESID 83 (G): C 174.858 174.858 176.444 -1.586 RESID 83 (G): CA 47.774 47.774 47.338 0.436 RESID 83 (G): H 7.515 7.515 8.399 -0.884 RESID 84 (L): N 119.433 119.433 122.566 -3.133 RESID 84 (L): HA 4.069 4.069 4.141 -0.072 RESID 84 (L): C 179.079 179.079 178.637 0.442 RESID 84 (L): CA 57.585 57.585 57.314 0.271 RESID 84 (L): CB 41.471 41.471 41.963 -0.492 RESID 84 (L): H 7.778 7.778 8.016 -0.238 RESID 85 (Y): N 121.542 121.542 120.471 1.071 RESID 85 (Y): HA 4.232 4.232 4.110 0.122 RESID 85 (Y): C 177.459 177.459 177.147 0.312 RESID 85 (Y): CA 61.132 61.132 61.225 -0.093 RESID 85 (Y): CB 38.557 38.557 38.070 0.487 RESID 85 (Y): H 7.896 7.896 8.443 -0.547 RESID 86 (V): N 120.172 120.172 117.512 2.660 RESID 86 (V): HA 3.227 3.227 3.541 -0.314 RESID 86 (V): C 178.004 178.004 177.097 0.907 RESID 86 (V): CA 66.465 66.465 63.656 2.809 RESID 86 (V): CB 31.405 31.405 32.224 -0.819 RESID 86 (V): H 8.490 8.490 7.719 0.771 RESID 87 (A): N 121.524 121.524 122.453 -0.929 RESID 87 (A): HA 3.691 3.691 4.245 -0.554 RESID 87 (A): C 179.885 179.885 178.821 1.064 RESID 87 (A): CA 54.528 54.528 54.845 -0.317 RESID 87 (A): CB 18.190 18.190 18.912 -0.722 RESID 87 (A): H 8.338 8.338 8.269 0.069 RESID 88 (E): N 117.850 117.850 117.388 0.462 RESID 88 (E): HA 3.859 3.859 4.019 -0.160 RESID 88 (E): C 178.059 178.059 178.148 -0.089 RESID 88 (E): CA 58.750 58.750 58.732 0.018 RESID 88 (E): CB 29.509 29.509 29.211 0.298 RESID 88 (E): H 7.794 7.794 8.510 -0.716 RESID 89 (Q): N 116.020 116.020 117.199 -1.179 RESID 89 (Q): HA 3.661 3.661 3.961 -0.300 RESID 89 (Q): C 177.587 177.587 176.995 0.592 RESID 89 (Q): CA 57.104 57.104 57.613 -0.509 RESID 89 (Q): CB 28.684 28.684 28.756 -0.072 RESID 89 (Q): H 7.708 7.708 7.764 -0.056 RESID 90 (F): N 114.406 114.406 115.832 -1.426 RESID 90 (F): HA 4.703 4.703 4.626 0.077 RESID 90 (F): C 176.259 176.259 175.572 0.687 RESID 90 (F): CA 57.368 57.368 59.001 -1.633 RESID 90 (F): CB 40.165 40.165 41.032 -0.867 RESID 90 (F): H 8.227 8.227 7.952 0.275 RESID 91 (G): N 111.190 111.190 107.648 3.542 RESID 91 (G): C 175.285 175.285 173.834 1.451 RESID 91 (G): CA 45.021 45.021 44.739 0.282 RESID 91 (G): H 7.630 7.630 7.578 0.052 RESID 92 (E): N 123.544 123.544 124.988 -1.444 RESID 92 (E): HA 3.807 3.807 4.172 -0.365 RESID 92 (E): C 177.916 177.916 177.463 0.453 RESID 92 (E): CA 59.398 59.398 59.174 0.224 RESID 92 (E): CB 29.534 29.534 29.973 -0.439 RESID 92 (E): H 8.799 8.799 8.882 -0.083 RESID 93 (E): N 118.412 118.412 116.285 2.127 RESID 93 (E): HA 4.185 4.185 4.107 0.078 RESID 93 (E): C 176.779 176.779 177.107 -0.328 RESID 93 (E): CA 57.821 57.821 58.710 -0.889 RESID 93 (E): CB 28.796 28.796 29.361 -0.565 RESID 93 (E): H 9.413 9.413 8.704 0.709 RESID 94 (N): N 116.594 116.594 116.563 0.031 RESID 94 (N): HA 4.915 4.915 4.725 0.190 RESID 94 (N): C 175.691 175.691 177.169 -1.478 RESID 94 (N): CA 53.301 53.301 54.740 -1.439 RESID 94 (N): CB 39.786 39.786 39.452 0.334 RESID 94 (N): H 7.826 7.826 7.897 -0.071 RESID 95 (V): N 120.021 120.021 116.101 3.920 RESID 95 (V): HA 3.681 3.681 4.204 -0.523 RESID 95 (V): C 176.290 176.290 177.589 -1.299 RESID 95 (V): CA 65.581 65.581 65.326 0.255 RESID 95 (V): CB 32.012 32.012 32.029 -0.017 RESID 95 (V): H 7.375 7.375 8.010 -0.635 RESID 96 (N): N 116.386 116.386 117.011 -0.625 RESID 96 (N): HA 4.437 4.437 4.557 -0.120 RESID 96 (N): C 176.755 176.755 176.704 0.051 RESID 96 (N): CA 55.782 55.782 56.404 -0.622 RESID 96 (N): CB 38.094 38.094 38.174 -0.080 RESID 96 (N): H 8.336 8.336 7.869 0.467 RESID 97 (T): N 111.167 111.167 111.866 -0.699 RESID 97 (T): HA 3.978 3.978 4.240 -0.262 RESID 97 (T): C 174.623 174.623 174.296 0.327 RESID 97 (T): CA 63.526 63.526 63.954 -0.428 RESID 97 (T): CB 69.072 69.072 68.870 0.202 RESID 97 (T): H 7.561 7.561 7.714 -0.153 RESID 98 (Y): N 120.595 120.595 119.956 0.639 RESID 98 (Y): HA 3.959 3.959 4.419 -0.460 RESID 98 (Y): C 175.446 175.446 175.242 0.204 RESID 98 (Y): CA 59.747 59.747 59.173 0.574 RESID 98 (Y): CB 39.033 39.033 40.425 -1.392 RESID 98 (Y): H 7.493 7.493 7.880 -0.387 RESID 99 (F): N 117.597 117.597 117.843 -0.246 RESID 99 (F): HA 4.467 4.467 4.513 -0.046 RESID 99 (F): C 174.617 174.617 175.196 -0.579 RESID 99 (F): CA 58.158 58.158 58.675 -0.517 RESID 99 (F): CB 40.378 40.378 40.015 0.363 RESID 99 (F): H 7.391 7.391 8.305 -0.914 N HA C CA CB H RESID 2 (A): -0.274 -0.264 0.196 1.520 -1.290 0.305 RESID 3 (D): 2.491 -0.116 -0.395 0.379 -0.651 -0.282 RESID 4 (Q): 0.969 -0.223 -0.711 0.430 1.097 -0.295 RESID 5 (R): 2.731 0.065 -0.420 -0.997 0.843 0.395 RESID 6 (Q): 2.836 -0.087 -0.298 -0.095 -0.024 0.130 RESID 7 (R): 0.102 -0.147 -0.329 -0.600 0.783 -0.572 RESID 8 (S): 1.391 0.008 -1.225 -1.640 2.610 0.635 RESID 12 (S): -1.369 -0.427 0.745 0.592 -0.365 -0.149 RESID 13 (G): 7.836 ----- -2.147 1.688 ----- 2.261 RESID 14 (E): -5.638 0.306 2.088 -1.116 5.524 0.464 RESID 15 (S): 7.447 -0.243 2.396 6.128 -1.398 2.342 RESID 16 (L): 0.906 -0.028 0.402 -0.875 -0.341 1.422 RESID 17 (Y): 0.573 -0.905 1.187 2.707 0.093 -1.497 RESID 18 (H): -1.236 0.402 ----- -0.558 -1.991 0.748 RESID 19 (V): 3.035 0.013 -0.850 0.321 -0.801 -0.132 RESID 20 (L): 2.074 -0.376 -1.484 -0.852 -0.170 -0.793 RESID 21 (G): 0.655 ----- 0.589 1.148 ----- -0.190 RESID 22 (L): -1.449 0.034 0.805 -1.490 0.628 0.078 RESID 23 (D): -1.751 -0.123 -0.635 -1.647 1.177 -0.580 RESID 24 (K): -3.570 -1.646 0.356 -0.504 2.282 -0.735 RESID 25 (N): -2.335 -0.253 -0.544 -0.539 -1.211 -0.789 RESID 26 (A): -0.236 -0.138 1.024 1.057 1.170 -0.125 RESID 27 (T): 4.150 0.300 0.011 -0.153 1.326 0.975 RESID 28 (S): 1.379 -0.357 1.175 1.457 -0.134 0.292 RESID 29 (D): -1.512 -0.265 0.654 0.767 -0.877 0.295 RESID 30 (D): 0.568 -0.193 0.541 0.293 -0.139 0.310 RESID 31 (I): 2.377 -0.155 -0.774 0.448 1.176 0.185 RESID 32 (K): 0.897 -0.263 -0.506 2.117 0.601 0.582 RESID 33 (K): -1.086 -0.163 0.358 1.176 0.998 0.614 RESID 34 (S): 1.421 0.066 1.421 0.690 0.053 -0.195 RESID 35 (Y): -1.105 -0.490 -1.800 1.495 -0.090 1.156 RESID 36 (R): -2.366 0.067 0.479 -0.360 -0.273 -0.678 RESID 37 (K): 0.806 -0.037 1.759 0.745 0.725 -0.419 RESID 38 (L): 2.224 -0.581 0.978 1.867 -0.099 0.953 RESID 39 (A): -0.985 -0.225 -0.651 0.553 -1.424 1.209 RESID 40 (L): -0.841 -0.140 1.389 0.939 2.011 -0.714 RESID 41 (K): -0.170 -0.208 1.168 0.555 0.553 -1.096 RESID 42 (Y): -2.070 -0.059 -2.319 -0.437 -1.492 0.077 RESID 43 (H): -1.689 -0.538 ----- 2.100 0.006 -0.262 RESID 44 (P): ----- -0.374 1.862 0.370 -0.291 ----- RESID 45 (D): 5.288 0.059 0.645 0.500 -0.334 2.480 RESID 46 (K): -0.518 0.037 -1.129 -2.023 -0.782 -0.272 RESID 47 (N): -0.481 -0.028 -1.483 0.450 2.011 -0.251 RESID 48 (P): ----- -0.226 -0.149 0.358 -0.672 ----- RESID 49 (D): -0.394 0.096 -0.190 -0.602 0.077 0.016 RESID 50 (N): -3.017 0.115 -0.114 -0.642 0.551 -0.589 RESID 51 (P): ----- 0.021 -0.105 0.205 -0.295 ----- RESID 52 (E): -0.713 0.154 -0.070 -0.314 0.097 -0.304 RESID 53 (A): 0.849 -0.370 -0.936 -0.043 -0.363 -1.054 RESID 54 (A): -1.888 0.150 1.557 -0.408 -0.212 -0.032 RESID 55 (D): 1.780 -0.005 0.322 -0.040 -0.437 0.215 RESID 56 (K): 1.638 -0.024 0.083 -0.230 -0.835 -0.359 RESID 57 (F): -0.266 -0.219 0.217 0.492 -0.087 0.008 RESID 58 (K): -0.642 0.028 1.188 0.835 -0.251 0.008 RESID 59 (E): 0.954 -0.064 1.086 0.544 0.253 -0.108 RESID 60 (I): 4.081 -0.194 0.344 1.103 0.685 -0.015 RESID 61 (N): 2.037 -0.039 1.544 0.712 0.010 0.192 RESID 62 (N): 2.602 -0.258 -1.007 0.575 -0.205 0.757 RESID 63 (A): -2.536 -0.265 0.138 1.119 0.380 0.182 RESID 64 (H): -5.055 -0.544 ----- 0.760 0.701 0.465 RESID 65 (A): 1.242 -0.387 0.350 0.626 -0.762 -0.590 RESID 66 (I): -1.149 -0.325 -0.934 0.289 1.513 0.000 RESID 67 (L): -5.660 -0.308 -1.684 -0.924 0.271 0.228 RESID 68 (T): -6.210 -0.216 -0.765 -1.000 -0.683 -0.502 RESID 69 (D): 2.060 0.015 -1.108 -0.112 0.502 -0.868 RESID 70 (A): -1.613 -0.174 0.923 1.058 -0.376 -0.076 RESID 71 (T): -2.433 -0.101 0.426 -0.657 -0.287 -0.073 RESID 72 (K): -0.216 -0.280 -0.747 0.687 0.861 -0.095 RESID 73 (R): 1.176 -0.562 -1.490 2.214 -0.827 0.732 RESID 74 (N): -3.137 -0.168 0.713 0.388 -0.043 -0.188 RESID 75 (I): -1.365 -0.279 0.015 2.416 0.512 -0.686 RESID 76 (Y): 0.737 -0.418 0.134 0.712 1.026 0.163 RESID 77 (D): -0.236 0.292 0.800 0.531 -1.325 1.080 RESID 78 (K): 0.207 -0.300 0.560 1.266 -0.199 -0.723 RESID 79 (Y): -3.697 -0.036 -0.436 -0.697 2.870 -0.083 RESID 80 (G): -0.705 ----- -0.713 -0.037 ----- -0.374 RESID 81 (S): 6.929 -0.241 1.580 3.972 -0.013 1.225 RESID 82 (L): 2.920 0.047 -0.488 -0.434 0.131 1.039 RESID 83 (G): -0.540 ----- -1.586 0.436 ----- -0.884 RESID 84 (L): -3.133 -0.072 0.442 0.271 -0.492 -0.238 RESID 85 (Y): 1.071 0.122 0.312 -0.093 0.487 -0.547 RESID 86 (V): 2.660 -0.314 0.907 2.809 -0.819 0.771 RESID 87 (A): -0.929 -0.554 1.064 -0.317 -0.722 0.069 RESID 88 (E): 0.462 -0.160 -0.089 0.018 0.298 -0.716 RESID 89 (Q): -1.179 -0.300 0.592 -0.509 -0.072 -0.056 RESID 90 (F): -1.426 0.077 0.687 -1.633 -0.867 0.275 RESID 91 (G): 3.542 ----- 1.451 0.282 ----- 0.052 RESID 92 (E): -1.444 -0.365 0.453 0.224 -0.439 -0.083 RESID 93 (E): 2.127 0.078 -0.328 -0.889 -0.565 0.709 RESID 94 (N): 0.031 0.190 -1.478 -1.439 0.334 -0.071 RESID 95 (V): 3.920 -0.523 -1.299 0.255 -0.017 -0.635 RESID 96 (N): -0.625 -0.120 0.051 -0.622 -0.080 0.467 RESID 97 (T): -0.699 -0.262 0.327 -0.428 0.202 -0.153 RESID 98 (Y): 0.639 -0.460 0.204 0.574 -1.392 -0.387 RESID 99 (F): -0.246 -0.046 -0.579 -0.517 0.363 -0.914 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 92 Average Difference: -0.152 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 101 Average Difference: 0.180 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 93 Average Difference: -0.046 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 96 Average Difference: -0.334 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 91 Average Difference: -0.103 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 92 Average Difference: -0.056 +/- 0.720 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.679 -0.649 RESID 1 (M): C 172.238 172.238 176.463 -4.225 RESID 1 (M): CA 55.003 55.003 54.164 0.839 RESID 1 (M): CB 32.969 32.969 34.034 -1.065 RESID 2 (A): N 126.897 126.897 122.353 4.544 RESID 2 (A): HA 4.299 4.299 4.419 -0.120 RESID 2 (A): C 176.894 176.894 176.734 0.160 RESID 2 (A): CA 52.535 52.535 51.438 1.097 RESID 2 (A): CB 19.138 19.138 19.239 -0.101 RESID 2 (A): H 8.666 8.666 7.988 0.678 RESID 3 (D): N 120.071 120.071 118.494 1.577 RESID 3 (D): HA 4.468 4.468 4.469 -0.001 RESID 3 (D): C 176.349 176.349 177.052 -0.703 RESID 3 (D): CA 54.251 54.251 54.542 -0.291 RESID 3 (D): CB 41.147 41.147 42.164 -1.017 RESID 3 (D): H 8.330 8.330 8.554 -0.224 RESID 4 (Q): N 120.940 120.940 121.491 -0.551 RESID 4 (Q): HA 4.230 4.230 4.185 0.045 RESID 4 (Q): C 176.109 176.109 176.366 -0.257 RESID 4 (Q): CA 56.053 56.053 56.918 -0.865 RESID 4 (Q): CB 29.217 29.217 28.803 0.414 RESID 4 (Q): H 8.341 8.341 8.643 -0.302 RESID 5 (R): N 121.419 121.419 119.437 1.982 RESID 5 (R): HA 4.199 4.199 4.233 -0.034 RESID 5 (R): C 176.414 176.414 177.543 -1.129 RESID 5 (R): CA 56.460 56.460 57.546 -1.086 RESID 5 (R): CB 30.536 30.536 30.659 -0.123 RESID 5 (R): H 8.298 8.298 7.978 0.320 RESID 6 (Q): N 120.823 120.823 118.877 1.946 RESID 6 (Q): HA 4.142 4.142 4.362 -0.220 RESID 6 (Q): C 175.835 175.835 176.031 -0.196 RESID 6 (Q): CA 56.027 56.027 55.677 0.350 RESID 6 (Q): CB 28.991 28.991 28.926 0.065 RESID 6 (Q): H 8.288 8.288 8.028 0.260 RESID 7 (R): N 121.497 121.497 121.462 0.035 RESID 7 (R): HA 4.239 4.239 4.535 -0.296 RESID 7 (R): C 176.109 176.109 176.020 0.089 RESID 7 (R): CA 56.075 56.075 56.140 -0.065 RESID 7 (R): CB 30.913 30.913 30.211 0.702 RESID 7 (R): H 8.127 8.127 8.459 -0.332 RESID 8 (S): N 117.424 117.424 117.079 0.345 RESID 8 (S): HA 4.457 4.457 4.567 -0.110 RESID 8 (S): C 173.743 173.743 174.556 -0.813 RESID 8 (S): CA 57.277 57.277 58.718 -1.441 RESID 8 (S): CB 65.869 65.869 63.371 2.498 RESID 8 (S): H 8.701 8.701 8.169 0.532 RESID 12 (S): N 118.043 118.043 119.469 -1.426 RESID 12 (S): HA 4.415 4.415 4.785 -0.370 RESID 12 (S): C 175.451 175.451 175.248 0.203 RESID 12 (S): CA 58.897 58.897 58.451 0.446 RESID 12 (S): CB 65.004 65.004 64.788 0.216 RESID 12 (S): H 8.114 8.114 8.289 -0.175 RESID 13 (G): N 119.209 119.209 111.803 7.406 RESID 13 (G): C 173.208 173.208 175.431 -2.223 RESID 13 (G): CA 47.220 47.220 46.755 0.465 RESID 13 (G): H 11.145 11.145 8.949 2.196 RESID 14 (E): N 114.736 114.736 119.474 -4.738 RESID 14 (E): HA 4.706 4.706 4.435 0.271 RESID 14 (E): C 179.762 179.762 177.669 2.093 RESID 14 (E): CA 56.887 56.887 58.168 -1.281 RESID 14 (E): CB 33.808 33.808 29.030 4.777 RESID 14 (E): H 8.819 8.819 8.589 0.230 RESID 15 (S): N 121.815 121.815 114.636 7.179 RESID 15 (S): HA 3.996 3.996 4.120 -0.124 RESID 15 (S): C 177.835 177.835 175.470 2.365 RESID 15 (S): CA 64.134 64.134 58.714 5.420 RESID 15 (S): CB 61.933 61.933 63.699 -1.766 RESID 15 (S): H 9.877 9.877 7.606 2.271 RESID 16 (L): N 122.781 122.781 121.837 0.944 RESID 16 (L): HA 3.918 3.918 3.896 0.022 RESID 16 (L): C 178.520 178.520 178.084 0.436 RESID 16 (L): CA 57.487 57.487 58.339 -0.852 RESID 16 (L): CB 41.022 41.022 41.100 -0.078 RESID 16 (L): H 9.039 9.039 7.664 1.375 RESID 17 (Y): N 113.879 113.879 112.604 1.275 RESID 17 (Y): HA 3.692 3.692 4.632 -0.940 RESID 17 (Y): C 179.459 179.459 178.343 1.116 RESID 17 (Y): CA 62.280 62.280 59.533 2.747 RESID 17 (Y): CB 37.124 37.124 37.162 -0.038 RESID 17 (Y): H 6.659 6.659 7.850 -1.191 RESID 18 (H): N 117.389 117.389 119.301 -1.912 RESID 18 (H): HA 4.602 4.602 4.410 0.192 RESID 18 (H): CA 58.136 58.136 59.049 -0.913 RESID 18 (H): CB 28.081 28.081 29.969 -1.888 RESID 18 (H): H 7.925 7.925 7.371 0.554 RESID 19 (V): N 121.341 121.341 117.482 3.859 RESID 19 (V): HA 3.707 3.707 3.843 -0.136 RESID 19 (V): C 176.333 176.333 176.540 -0.207 RESID 19 (V): CA 65.840 65.840 65.758 0.081 RESID 19 (V): CB 31.422 31.422 32.393 -0.971 RESID 19 (V): H 7.872 7.872 7.870 0.002 RESID 20 (L): N 114.766 114.766 111.026 3.740 RESID 20 (L): HA 4.329 4.329 4.658 -0.329 RESID 20 (L): C 176.081 176.081 176.881 -0.800 RESID 20 (L): CA 53.508 53.508 54.078 -0.570 RESID 20 (L): CB 42.723 42.723 43.005 -0.282 RESID 20 (L): H 6.604 6.604 7.278 -0.674 RESID 21 (G): N 109.076 109.076 106.966 2.110 RESID 21 (G): C 174.358 174.358 173.885 0.473 RESID 21 (G): CA 46.360 46.360 45.347 1.013 RESID 21 (G): H 7.941 7.941 7.992 -0.051 RESID 22 (L): N 119.508 119.508 121.133 -1.625 RESID 22 (L): HA 4.743 4.743 4.933 -0.190 RESID 22 (L): C 174.915 174.915 174.393 0.522 RESID 22 (L): CA 52.887 52.887 53.325 -0.438 RESID 22 (L): CB 46.070 46.070 45.297 0.773 RESID 22 (L): H 7.821 7.821 7.648 0.173 RESID 23 (D): N 118.798 118.798 120.395 -1.597 RESID 23 (D): HA 4.662 4.662 4.752 -0.090 RESID 23 (D): C 175.124 175.124 175.603 -0.479 RESID 23 (D): CA 52.211 52.211 54.059 -1.848 RESID 23 (D): CB 43.333 43.333 41.997 1.336 RESID 23 (D): H 8.015 8.015 8.586 -0.571 RESID 24 (K): N 116.031 116.031 118.703 -2.672 RESID 24 (K): HA 2.198 2.198 3.842 -1.644 RESID 24 (K): C 175.965 175.965 175.673 0.292 RESID 24 (K): CA 57.408 57.408 58.020 -0.612 RESID 24 (K): CB 32.423 32.423 29.889 2.534 RESID 24 (K): H 7.852 7.852 8.365 -0.513 RESID 25 (N): N 114.282 114.282 116.951 -2.669 RESID 25 (N): HA 4.447 4.447 4.687 -0.240 RESID 25 (N): C 175.173 175.173 175.414 -0.241 RESID 25 (N): CA 52.944 52.944 54.383 -1.439 RESID 25 (N): CB 37.763 37.763 39.057 -1.294 RESID 25 (N): H 7.591 7.591 8.276 -0.685 RESID 26 (A): N 122.946 122.946 122.614 0.332 RESID 26 (A): HA 4.359 4.359 4.537 -0.178 RESID 26 (A): C 177.963 177.963 176.500 1.463 RESID 26 (A): CA 52.934 52.934 51.097 1.837 RESID 26 (A): CB 20.958 20.958 20.617 0.341 RESID 26 (A): H 7.565 7.565 7.667 -0.102 RESID 27 (T): N 112.986 112.986 109.096 3.890 RESID 27 (T): HA 4.588 4.588 4.434 0.154 RESID 27 (T): C 176.027 176.027 175.840 0.187 RESID 27 (T): CA 60.422 60.422 60.343 0.079 RESID 27 (T): CB 71.773 71.773 70.837 0.936 RESID 27 (T): H 9.054 9.054 8.129 0.925 RESID 28 (S): N 115.865 115.865 115.965 -0.100 RESID 28 (S): HA 3.914 3.914 4.128 -0.214 RESID 28 (S): C 176.652 176.652 175.940 0.712 RESID 28 (S): CA 62.453 62.453 61.036 1.417 RESID 28 (S): CB 62.412 62.412 62.836 -0.424 RESID 28 (S): H 9.070 9.070 8.874 0.196 RESID 29 (D): N 120.040 120.040 121.255 -1.215 RESID 29 (D): HA 4.409 4.409 4.474 -0.065 RESID 29 (D): C 178.081 178.081 177.794 0.287 RESID 29 (D): CA 57.769 57.769 57.796 -0.027 RESID 29 (D): CB 40.973 40.973 40.780 0.193 RESID 29 (D): H 8.135 8.135 8.237 -0.102 RESID 30 (D): N 120.930 120.930 120.176 0.754 RESID 30 (D): HA 4.361 4.361 4.630 -0.269 RESID 30 (D): C 179.367 179.367 178.827 0.540 RESID 30 (D): CA 57.678 57.678 56.599 1.079 RESID 30 (D): CB 40.986 40.986 41.297 -0.311 RESID 30 (D): H 7.831 7.831 7.613 0.218 RESID 31 (I): N 121.829 121.829 120.192 1.637 RESID 31 (I): HA 3.505 3.505 3.648 -0.143 RESID 31 (I): C 177.197 177.197 178.025 -0.828 RESID 31 (I): CA 65.566 65.566 65.050 0.516 RESID 31 (I): CB 38.370 38.370 37.064 1.306 RESID 31 (I): H 8.155 8.155 8.428 -0.273 RESID 32 (K): N 119.499 119.499 117.649 1.850 RESID 32 (K): HA 4.061 4.061 4.238 -0.177 RESID 32 (K): C 178.954 178.954 179.216 -0.262 RESID 32 (K): CA 60.749 60.749 58.650 2.099 RESID 32 (K): CB 32.657 32.657 31.931 0.726 RESID 32 (K): H 8.134 8.134 7.591 0.543 RESID 33 (K): N 118.935 118.935 119.720 -0.785 RESID 33 (K): HA 3.958 3.958 4.243 -0.285 RESID 33 (K): C 179.631 179.631 179.118 0.513 RESID 33 (K): CA 60.008 60.008 58.449 1.560 RESID 33 (K): CB 32.760 32.760 31.623 1.137 RESID 33 (K): H 8.327 8.327 7.493 0.834 RESID 34 (S): N 115.063 115.063 115.038 0.025 RESID 34 (S): HA 4.251 4.251 4.218 0.033 RESID 34 (S): C 176.422 176.422 175.642 0.780 RESID 34 (S): CA 61.804 61.804 61.081 0.723 RESID 34 (S): CB 63.023 63.023 62.837 0.186 RESID 34 (S): H 8.188 8.188 8.207 -0.019 RESID 35 (Y): N 119.277 119.277 121.797 -2.520 RESID 35 (Y): HA 3.881 3.881 4.372 -0.491 RESID 35 (Y): C 175.618 175.618 177.149 -1.531 RESID 35 (Y): CA 61.769 61.769 60.979 0.790 RESID 35 (Y): CB 38.836 38.836 38.836 0.000 RESID 35 (Y): H 8.477 8.477 7.475 1.002 RESID 36 (R): N 116.689 116.689 118.969 -2.280 RESID 36 (R): HA 3.441 3.441 3.298 0.143 RESID 36 (R): C 178.782 178.782 178.307 0.475 RESID 36 (R): CA 59.563 59.563 59.745 -0.182 RESID 36 (R): CB 29.868 29.868 30.110 -0.242 RESID 36 (R): H 7.958 7.958 8.168 -0.210 RESID 37 (K): N 116.988 116.988 116.761 0.227 RESID 37 (K): HA 3.960 3.960 3.967 -0.007 RESID 37 (K): C 179.533 179.533 177.705 1.828 RESID 37 (K): CA 59.394 59.394 58.684 0.710 RESID 37 (K): CB 32.756 32.756 32.099 0.657 RESID 37 (K): H 7.326 7.326 7.764 -0.438 RESID 38 (L): N 120.813 120.813 117.868 2.945 RESID 38 (L): HA 4.018 4.018 4.571 -0.553 RESID 38 (L): C 178.418 178.418 177.421 0.997 RESID 38 (L): CA 57.415 57.415 55.513 1.902 RESID 38 (L): CB 42.325 42.325 42.152 0.173 RESID 38 (L): H 8.283 8.283 7.365 0.918 RESID 39 (A): N 122.663 122.663 123.644 -0.981 RESID 39 (A): HA 3.888 3.888 4.145 -0.257 RESID 39 (A): C 179.307 179.307 179.951 -0.644 RESID 39 (A): CA 55.369 55.369 54.801 0.568 RESID 39 (A): CB 16.964 16.964 18.386 -1.422 RESID 39 (A): H 9.004 9.004 7.682 1.322 RESID 40 (L): N 114.589 114.589 115.894 -1.305 RESID 40 (L): HA 4.019 4.019 4.121 -0.102 RESID 40 (L): C 178.908 178.908 178.465 0.443 RESID 40 (L): CA 57.302 57.302 56.577 0.725 RESID 40 (L): CB 41.988 41.988 39.821 2.167 RESID 40 (L): H 6.909 6.909 7.724 -0.815 RESID 41 (K): N 118.184 118.184 119.818 -1.634 RESID 41 (K): HA 3.827 3.827 4.073 -0.246 RESID 41 (K): C 178.253 178.253 176.816 1.437 RESID 41 (K): CA 58.743 58.743 58.158 0.585 RESID 41 (K): CB 32.937 32.937 32.236 0.701 RESID 41 (K): H 7.172 7.172 8.291 -1.119 RESID 42 (Y): N 113.982 113.982 116.191 -2.209 RESID 42 (Y): HA 4.480 4.480 4.583 -0.103 RESID 42 (Y): C 173.188 173.188 175.011 -1.823 RESID 42 (Y): CA 58.062 58.062 58.380 -0.318 RESID 42 (Y): CB 38.451 38.451 39.492 -1.041 RESID 42 (Y): H 7.749 7.749 7.736 0.013 RESID 43 (H): N 120.738 120.738 122.392 -1.654 RESID 43 (H): HA 3.554 3.554 4.235 -0.681 RESID 43 (H): CA 56.601 56.601 54.337 2.264 RESID 43 (H): CB 30.944 30.944 31.012 -0.069 RESID 43 (H): H 7.181 7.181 7.176 0.005 RESID 44 (P): HA 4.000 4.000 4.327 -0.327 RESID 44 (P): C 178.984 178.984 177.454 1.530 RESID 44 (P): CA 65.455 65.455 65.089 0.366 RESID 44 (P): CB 31.558 31.558 31.917 -0.359 RESID 45 (D): N 121.038 121.038 116.012 5.026 RESID 45 (D): HA 4.347 4.347 4.285 0.062 RESID 45 (D): C 177.804 177.804 177.399 0.405 RESID 45 (D): CA 56.514 56.514 56.239 0.275 RESID 45 (D): CB 40.045 40.045 40.452 -0.407 RESID 45 (D): H 10.495 10.495 8.177 2.318 RESID 46 (K): N 116.137 116.137 116.597 -0.460 RESID 46 (K): HA 4.339 4.339 4.275 0.064 RESID 46 (K): C 175.542 175.542 176.920 -1.378 RESID 46 (K): CA 54.818 54.818 57.097 -2.279 RESID 46 (K): CB 33.138 33.138 33.763 -0.625 RESID 46 (K): H 7.495 7.495 7.797 -0.302 RESID 47 (N): N 117.774 117.774 118.422 -0.648 RESID 47 (N): HA 5.123 5.123 5.178 -0.055 RESID 47 (N): C 171.456 171.456 173.011 -1.555 RESID 47 (N): CA 51.543 51.543 51.033 0.510 RESID 47 (N): CB 41.347 41.347 39.178 2.169 RESID 47 (N): H 7.472 7.472 7.843 -0.371 RESID 48 (P): HA 4.351 4.351 4.483 -0.132 RESID 48 (P): C 177.232 177.232 177.260 -0.028 RESID 48 (P): CA 64.044 64.044 63.785 0.259 RESID 48 (P): CB 31.559 31.559 32.262 -0.703 RESID 49 (D): N 117.650 117.650 117.704 -0.054 RESID 49 (D): HA 4.381 4.381 4.308 0.073 RESID 49 (D): C 174.704 174.704 174.955 -0.251 RESID 49 (D): CA 54.508 54.508 55.222 -0.714 RESID 49 (D): CB 40.304 40.304 40.334 -0.029 RESID 49 (D): H 8.648 8.648 8.661 -0.013 RESID 50 (N): N 114.697 114.697 117.735 -3.038 RESID 50 (N): HA 5.178 5.178 5.092 0.086 RESID 50 (N): C 173.754 173.754 173.656 0.098 RESID 50 (N): CA 50.185 50.185 50.839 -0.654 RESID 50 (N): CB 39.524 39.524 38.704 0.820 RESID 50 (N): H 7.358 7.358 7.845 -0.487 RESID 51 (P): HA 4.356 4.356 4.392 -0.036 RESID 51 (P): C 178.252 178.252 178.405 -0.153 RESID 51 (P): CA 64.656 64.656 64.178 0.478 RESID 51 (P): CB 32.069 32.069 32.400 -0.331 RESID 52 (E): N 118.533 118.533 120.180 -1.647 RESID 52 (E): HA 4.184 4.184 4.100 0.084 RESID 52 (E): C 178.703 178.703 178.272 0.431 RESID 52 (E): CA 58.865 58.865 58.944 -0.079 RESID 52 (E): CB 29.198 29.198 28.826 0.372 RESID 52 (E): H 8.047 8.047 8.352 -0.305 RESID 53 (A): N 122.127 122.127 121.818 0.309 RESID 53 (A): HA 3.968 3.968 4.194 -0.226 RESID 53 (A): C 178.536 178.536 179.076 -0.540 RESID 53 (A): CA 54.971 54.971 54.880 0.091 RESID 53 (A): CB 17.817 17.817 18.277 -0.460 RESID 53 (A): H 7.611 7.611 8.307 -0.696 RESID 54 (A): N 119.528 119.528 120.863 -1.335 RESID 54 (A): HA 4.220 4.220 4.102 0.118 RESID 54 (A): C 180.836 180.836 179.344 1.492 RESID 54 (A): CA 55.152 55.152 55.314 -0.162 RESID 54 (A): CB 17.860 17.860 18.444 -0.584 RESID 54 (A): H 7.687 7.687 7.788 -0.101 RESID 55 (D): N 120.085 120.085 118.374 1.711 RESID 55 (D): HA 4.410 4.410 4.405 0.005 RESID 55 (D): C 178.919 178.919 178.501 0.418 RESID 55 (D): CA 57.365 57.365 57.333 0.032 RESID 55 (D): CB 40.282 40.282 40.882 -0.600 RESID 55 (D): H 7.984 7.984 7.719 0.265 RESID 56 (K): N 120.921 120.921 119.610 1.311 RESID 56 (K): HA 3.903 3.903 3.863 0.040 RESID 56 (K): C 178.810 178.810 178.784 0.026 RESID 56 (K): CA 58.376 58.376 58.782 -0.406 RESID 56 (K): CB 30.911 30.911 31.707 -0.796 RESID 56 (K): H 7.774 7.774 7.865 -0.091 RESID 57 (F): N 120.024 120.024 119.761 0.263 RESID 57 (F): HA 3.999 3.999 4.228 -0.229 RESID 57 (F): C 177.531 177.531 177.344 0.187 RESID 57 (F): CA 61.493 61.493 60.956 0.536 RESID 57 (F): CB 39.055 39.055 39.166 -0.111 RESID 57 (F): H 8.834 8.834 8.942 -0.108 RESID 58 (K): N 119.344 119.344 120.038 -0.694 RESID 58 (K): HA 3.926 3.926 3.955 -0.029 RESID 58 (K): C 179.141 179.141 178.414 0.727 RESID 58 (K): CA 59.907 59.907 59.189 0.718 RESID 58 (K): CB 32.240 32.240 32.474 -0.234 RESID 58 (K): H 7.857 7.857 7.867 -0.010 RESID 59 (E): N 119.706 119.706 119.308 0.398 RESID 59 (E): HA 4.046 4.046 4.070 -0.024 RESID 59 (E): C 180.089 180.089 179.018 1.071 RESID 59 (E): CA 59.400 59.400 58.998 0.402 RESID 59 (E): CB 29.879 29.879 29.364 0.515 RESID 59 (E): H 7.724 7.724 8.103 -0.379 RESID 60 (I): N 119.339 119.339 114.935 4.404 RESID 60 (I): HA 3.663 3.663 3.873 -0.210 RESID 60 (I): C 177.556 177.556 177.258 0.298 RESID 60 (I): CA 65.133 65.133 63.876 1.257 RESID 60 (I): CB 38.449 38.449 37.780 0.669 RESID 60 (I): H 8.378 8.378 8.247 0.131 RESID 61 (N): N 119.914 119.914 118.149 1.765 RESID 61 (N): HA 4.283 4.283 4.411 -0.128 RESID 61 (N): C 177.775 177.775 176.034 1.741 RESID 61 (N): CA 56.606 56.606 55.584 1.022 RESID 61 (N): CB 38.219 38.219 38.403 -0.184 RESID 61 (N): H 8.050 8.050 7.760 0.290 RESID 62 (N): N 119.459 119.459 116.023 3.436 RESID 62 (N): HA 4.280 4.280 4.486 -0.206 RESID 62 (N): C 175.797 175.797 176.816 -1.019 RESID 62 (N): CA 56.604 56.604 56.134 0.470 RESID 62 (N): CB 38.787 38.787 38.824 -0.037 RESID 62 (N): H 8.041 8.041 7.207 0.834 RESID 63 (A): N 119.724 119.724 121.981 -2.257 RESID 63 (A): HA 3.666 3.666 3.921 -0.255 RESID 63 (A): C 178.412 178.412 178.219 0.193 RESID 63 (A): CA 55.469 55.469 54.240 1.229 RESID 63 (A): CB 18.577 18.577 18.184 0.393 RESID 63 (A): H 7.879 7.879 7.707 0.172 RESID 64 (H): N 114.572 114.572 119.905 -5.333 RESID 64 (H): HA 3.516 3.516 4.066 -0.550 RESID 64 (H): CA 60.180 60.180 59.343 0.837 RESID 64 (H): CB 29.842 29.842 29.050 0.792 RESID 64 (H): H 8.006 8.006 7.505 0.501 RESID 65 (A): N 122.304 122.304 119.638 2.666 RESID 65 (A): HA 3.478 3.478 3.810 -0.332 RESID 65 (A): C 179.614 179.614 178.929 0.685 RESID 65 (A): CA 54.927 54.927 53.888 1.039 RESID 65 (A): CB 18.014 18.014 19.477 -1.463 RESID 65 (A): H 7.955 7.955 8.469 -0.514 RESID 66 (I): N 116.608 116.608 117.918 -1.310 RESID 66 (I): HA 3.415 3.415 3.737 -0.322 RESID 66 (I): C 176.810 176.810 177.645 -0.835 RESID 66 (I): CA 63.632 63.632 63.492 0.140 RESID 66 (I): CB 37.688 37.688 36.199 1.490 RESID 66 (I): H 7.409 7.409 7.453 -0.044 RESID 67 (L): N 111.695 111.695 116.640 -4.945 RESID 67 (L): HA 3.654 3.654 3.967 -0.313 RESID 67 (L): C 177.460 177.460 178.972 -1.512 RESID 67 (L): CA 56.522 56.522 57.405 -0.883 RESID 67 (L): CB 41.923 41.923 41.681 0.242 RESID 67 (L): H 7.642 7.642 7.443 0.199 RESID 68 (T): N 103.350 103.350 109.981 -6.631 RESID 68 (T): HA 4.052 4.052 4.309 -0.257 RESID 68 (T): C 173.087 173.087 173.740 -0.653 RESID 68 (T): CA 61.460 61.460 62.397 -0.937 RESID 68 (T): CB 69.003 69.003 69.884 -0.881 RESID 68 (T): H 6.992 6.992 7.602 -0.610 RESID 69 (D): N 125.209 125.209 123.573 1.636 RESID 69 (D): HA 4.691 4.691 4.669 0.022 RESID 69 (D): C 174.971 174.971 176.211 -1.240 RESID 69 (D): CA 52.764 52.764 53.628 -0.864 RESID 69 (D): CB 42.661 42.661 42.439 0.222 RESID 69 (D): H 7.134 7.134 8.263 -1.129 RESID 70 (A): N 128.317 128.317 130.586 -2.269 RESID 70 (A): HA 3.890 3.890 4.032 -0.142 RESID 70 (A): C 179.960 179.960 179.142 0.818 RESID 70 (A): CA 55.809 55.809 54.775 1.034 RESID 70 (A): CB 18.483 18.483 18.867 -0.384 RESID 70 (A): H 8.750 8.750 8.822 -0.072 RESID 71 (T): N 113.220 113.220 114.950 -1.730 RESID 71 (T): HA 3.966 3.966 3.969 -0.003 RESID 71 (T): C 177.142 177.142 176.786 0.356 RESID 71 (T): CA 66.023 66.023 66.405 -0.382 RESID 71 (T): CB 68.397 68.397 68.888 -0.491 RESID 71 (T): H 7.955 7.955 8.399 -0.444 RESID 72 (K): N 122.037 122.037 121.865 0.172 RESID 72 (K): HA 3.855 3.855 4.133 -0.278 RESID 72 (K): C 178.334 178.334 179.001 -0.667 RESID 72 (K): CA 59.919 59.919 59.130 0.789 RESID 72 (K): CB 32.946 32.946 32.027 0.919 RESID 72 (K): H 8.253 8.253 7.751 0.502 RESID 73 (R): N 120.463 120.463 119.333 1.130 RESID 73 (R): HA 3.639 3.639 4.166 -0.527 RESID 73 (R): C 177.355 177.355 178.860 -1.505 RESID 73 (R): CA 60.655 60.655 58.761 1.894 RESID 73 (R): CB 28.808 28.808 29.757 -0.949 RESID 73 (R): H 9.232 9.232 8.480 0.752 RESID 74 (N): N 114.968 114.968 118.154 -3.186 RESID 74 (N): HA 4.420 4.420 4.609 -0.189 RESID 74 (N): C 177.960 177.960 177.366 0.594 RESID 74 (N): CA 56.604 56.604 55.843 0.761 RESID 74 (N): CB 38.661 38.661 38.387 0.274 RESID 74 (N): H 7.537 7.537 7.786 -0.249 RESID 75 (I): N 118.531 118.531 120.278 -1.747 RESID 75 (I): HA 3.660 3.660 3.866 -0.206 RESID 75 (I): C 177.160 177.160 177.173 -0.013 RESID 75 (I): CA 65.134 65.134 62.861 2.272 RESID 75 (I): CB 38.671 38.671 38.068 0.603 RESID 75 (I): H 7.287 7.287 7.967 -0.680 RESID 76 (Y): N 122.674 122.674 121.963 0.711 RESID 76 (Y): HA 3.885 3.885 4.239 -0.354 RESID 76 (Y): C 177.613 177.613 177.448 0.165 RESID 76 (Y): CA 61.717 61.717 61.121 0.596 RESID 76 (Y): CB 39.310 39.310 38.287 1.023 RESID 76 (Y): H 8.933 8.933 8.714 0.219 RESID 77 (D): N 116.921 116.921 117.366 -0.445 RESID 77 (D): HA 4.420 4.420 4.168 0.252 RESID 77 (D): C 177.863 177.863 177.121 0.742 RESID 77 (D): CA 56.621 56.621 56.012 0.609 RESID 77 (D): CB 39.726 39.726 40.990 -1.264 RESID 77 (D): H 9.003 9.003 7.900 1.103 RESID 78 (K): N 117.429 117.429 116.734 0.695 RESID 78 (K): HA 3.933 3.933 4.164 -0.231 RESID 78 (K): C 177.446 177.446 176.938 0.508 RESID 78 (K): CA 58.137 58.137 56.889 1.248 RESID 78 (K): CB 33.982 33.982 34.729 -0.747 RESID 78 (K): H 7.036 7.036 7.684 -0.648 RESID 79 (Y): N 115.750 115.750 119.211 -3.461 RESID 79 (Y): HA 4.659 4.659 4.601 0.058 RESID 79 (Y): C 175.863 175.863 175.579 0.284 RESID 79 (Y): CA 56.617 56.617 57.125 -0.508 RESID 79 (Y): CB 42.109 42.109 39.354 2.755 RESID 79 (Y): H 8.381 8.381 8.349 0.032 RESID 80 (G): N 110.036 110.036 109.993 0.043 RESID 80 (G): C 174.776 174.776 175.431 -0.655 RESID 80 (G): CA 45.309 45.309 44.895 0.414 RESID 80 (G): H 8.256 8.256 8.546 -0.290 RESID 81 (S): N 123.218 123.218 116.182 7.036 RESID 81 (S): HA 4.238 4.238 4.268 -0.030 RESID 81 (S): C 178.239 178.239 177.055 1.184 RESID 81 (S): CA 65.413 65.413 61.451 3.962 RESID 81 (S): CB 63.134 63.134 62.949 0.185 RESID 81 (S): H 9.624 9.624 8.505 1.119 RESID 82 (L): N 123.646 123.646 120.945 2.701 RESID 82 (L): HA 4.237 4.237 4.166 0.071 RESID 82 (L): C 178.015 178.015 178.222 -0.207 RESID 82 (L): CA 58.128 58.128 58.117 0.011 RESID 82 (L): CB 41.623 41.623 41.365 0.258 RESID 82 (L): H 9.236 9.236 7.970 1.266 RESID 83 (G): N 105.974 105.974 106.540 -0.566 RESID 83 (G): C 174.858 174.858 176.469 -1.611 RESID 83 (G): CA 47.774 47.774 47.310 0.464 RESID 83 (G): H 7.515 7.515 8.277 -0.762 RESID 84 (L): N 119.433 119.433 122.685 -3.252 RESID 84 (L): HA 4.069 4.069 4.089 -0.020 RESID 84 (L): C 179.079 179.079 178.547 0.532 RESID 84 (L): CA 57.585 57.585 57.415 0.170 RESID 84 (L): CB 41.471 41.471 41.804 -0.333 RESID 84 (L): H 7.778 7.778 8.205 -0.427 RESID 85 (Y): N 121.542 121.542 121.090 0.452 RESID 85 (Y): HA 4.232 4.232 4.049 0.183 RESID 85 (Y): C 177.459 177.459 176.977 0.482 RESID 85 (Y): CA 61.132 61.132 61.310 -0.178 RESID 85 (Y): CB 38.557 38.557 38.238 0.319 RESID 85 (Y): H 7.896 7.896 8.522 -0.626 RESID 86 (V): N 120.172 120.172 116.540 3.632 RESID 86 (V): HA 3.227 3.227 3.578 -0.351 RESID 86 (V): C 178.004 178.004 177.049 0.955 RESID 86 (V): CA 66.465 66.465 63.575 2.890 RESID 86 (V): CB 31.405 31.405 32.475 -1.070 RESID 86 (V): H 8.490 8.490 7.707 0.783 RESID 87 (A): N 121.524 121.524 122.504 -0.980 RESID 87 (A): HA 3.691 3.691 4.169 -0.478 RESID 87 (A): C 179.885 179.885 179.150 0.735 RESID 87 (A): CA 54.528 54.528 55.321 -0.793 RESID 87 (A): CB 18.190 18.190 18.522 -0.332 RESID 87 (A): H 8.338 8.338 8.295 0.043 RESID 88 (E): N 117.850 117.850 117.705 0.145 RESID 88 (E): HA 3.859 3.859 4.046 -0.187 RESID 88 (E): C 178.059 178.059 178.424 -0.365 RESID 88 (E): CA 58.750 58.750 58.653 0.097 RESID 88 (E): CB 29.509 29.509 29.209 0.300 RESID 88 (E): H 7.794 7.794 8.504 -0.710 RESID 89 (Q): N 116.020 116.020 117.199 -1.179 RESID 89 (Q): HA 3.661 3.661 3.959 -0.298 RESID 89 (Q): C 177.587 177.587 176.893 0.694 RESID 89 (Q): CA 57.104 57.104 57.715 -0.611 RESID 89 (Q): CB 28.684 28.684 28.912 -0.228 RESID 89 (Q): H 7.708 7.708 7.597 0.111 RESID 90 (F): N 114.406 114.406 115.822 -1.416 RESID 90 (F): HA 4.703 4.703 4.647 0.056 RESID 90 (F): C 176.259 176.259 175.536 0.723 RESID 90 (F): CA 57.368 57.368 58.872 -1.504 RESID 90 (F): CB 40.165 40.165 41.255 -1.090 RESID 90 (F): H 8.227 8.227 7.875 0.352 RESID 91 (G): N 111.190 111.190 107.742 3.448 RESID 91 (G): C 175.285 175.285 173.599 1.686 RESID 91 (G): CA 45.021 45.021 44.807 0.214 RESID 91 (G): H 7.630 7.630 7.666 -0.036 RESID 92 (E): N 123.544 123.544 124.912 -1.368 RESID 92 (E): HA 3.807 3.807 3.952 -0.145 RESID 92 (E): C 177.916 177.916 177.581 0.335 RESID 92 (E): CA 59.398 59.398 59.586 -0.188 RESID 92 (E): CB 29.534 29.534 30.139 -0.605 RESID 92 (E): H 8.799 8.799 8.899 -0.100 RESID 93 (E): N 118.412 118.412 117.091 1.321 RESID 93 (E): HA 4.185 4.185 4.123 0.062 RESID 93 (E): C 176.779 176.779 177.074 -0.295 RESID 93 (E): CA 57.821 57.821 58.844 -1.023 RESID 93 (E): CB 28.796 28.796 29.221 -0.425 RESID 93 (E): H 9.413 9.413 8.746 0.667 RESID 94 (N): N 116.594 116.594 116.876 -0.282 RESID 94 (N): HA 4.915 4.915 4.763 0.152 RESID 94 (N): C 175.691 175.691 177.360 -1.669 RESID 94 (N): CA 53.301 53.301 54.829 -1.528 RESID 94 (N): CB 39.786 39.786 39.730 0.056 RESID 94 (N): H 7.826 7.826 7.762 0.064 RESID 95 (V): N 120.021 120.021 116.320 3.701 RESID 95 (V): HA 3.681 3.681 4.283 -0.602 RESID 95 (V): C 176.290 176.290 177.711 -1.421 RESID 95 (V): CA 65.581 65.581 65.175 0.406 RESID 95 (V): CB 32.012 32.012 32.325 -0.313 RESID 95 (V): H 7.375 7.375 7.829 -0.454 RESID 96 (N): N 116.386 116.386 119.860 -3.474 RESID 96 (N): HA 4.437 4.437 4.592 -0.155 RESID 96 (N): C 176.755 176.755 177.034 -0.279 RESID 96 (N): CA 55.782 55.782 56.183 -0.401 RESID 96 (N): CB 38.094 38.094 38.499 -0.405 RESID 96 (N): H 8.336 8.336 7.880 0.456 RESID 97 (T): N 111.167 111.167 112.035 -0.868 RESID 97 (T): HA 3.978 3.978 4.148 -0.170 RESID 97 (T): C 174.623 174.623 175.077 -0.454 RESID 97 (T): CA 63.526 63.526 64.594 -1.068 RESID 97 (T): CB 69.072 69.072 69.032 0.040 RESID 97 (T): H 7.561 7.561 7.974 -0.413 RESID 98 (Y): N 120.595 120.595 120.522 0.073 RESID 98 (Y): HA 3.959 3.959 4.465 -0.506 RESID 98 (Y): C 175.446 175.446 175.450 -0.004 RESID 98 (Y): CA 59.747 59.747 59.646 0.101 RESID 98 (Y): CB 39.033 39.033 40.352 -1.319 RESID 98 (Y): H 7.493 7.493 7.709 -0.216 RESID 99 (F): N 117.597 117.597 118.480 -0.883 RESID 99 (F): HA 4.467 4.467 4.354 0.113 RESID 99 (F): C 174.617 174.617 175.644 -1.027 RESID 99 (F): CA 58.158 58.158 58.225 -0.067 RESID 99 (F): CB 40.378 40.378 40.113 0.265 RESID 99 (F): H 7.391 7.391 8.176 -0.785 N HA C CA CB H RESID 2 (A): 4.544 -0.120 0.160 1.097 -0.101 0.678 RESID 3 (D): 1.577 -0.001 -0.703 -0.291 -1.017 -0.224 RESID 4 (Q): -0.551 0.045 -0.257 -0.865 0.414 -0.302 RESID 5 (R): 1.982 -0.034 -1.129 -1.086 -0.123 0.320 RESID 6 (Q): 1.946 -0.220 -0.196 0.350 0.065 0.260 RESID 7 (R): 0.035 -0.296 0.089 -0.065 0.702 -0.332 RESID 8 (S): 0.345 -0.110 -0.813 -1.441 2.498 0.532 RESID 12 (S): -1.426 -0.370 0.203 0.446 0.216 -0.175 RESID 13 (G): 7.406 ----- -2.223 0.465 ----- 2.196 RESID 14 (E): -4.738 0.271 2.093 -1.281 4.777 0.230 RESID 15 (S): 7.179 -0.124 2.365 5.420 -1.766 2.271 RESID 16 (L): 0.944 0.022 0.436 -0.852 -0.078 1.375 RESID 17 (Y): 1.275 -0.940 1.116 2.747 -0.038 -1.191 RESID 18 (H): -1.912 0.192 ----- -0.913 -1.888 0.554 RESID 19 (V): 3.859 -0.136 -0.207 0.081 -0.971 0.002 RESID 20 (L): 3.740 -0.329 -0.800 -0.570 -0.282 -0.674 RESID 21 (G): 2.110 ----- 0.473 1.013 ----- -0.051 RESID 22 (L): -1.625 -0.190 0.522 -0.438 0.773 0.173 RESID 23 (D): -1.597 -0.090 -0.479 -1.848 1.336 -0.571 RESID 24 (K): -2.672 -1.644 0.292 -0.612 2.534 -0.513 RESID 25 (N): -2.669 -0.240 -0.241 -1.439 -1.294 -0.685 RESID 26 (A): 0.332 -0.178 1.463 1.837 0.341 -0.102 RESID 27 (T): 3.890 0.154 0.187 0.079 0.936 0.925 RESID 28 (S): -0.100 -0.214 0.712 1.417 -0.424 0.196 RESID 29 (D): -1.215 -0.065 0.287 -0.027 0.193 -0.102 RESID 30 (D): 0.754 -0.269 0.540 1.079 -0.311 0.218 RESID 31 (I): 1.637 -0.143 -0.828 0.516 1.306 -0.273 RESID 32 (K): 1.850 -0.177 -0.262 2.099 0.726 0.543 RESID 33 (K): -0.785 -0.285 0.513 1.560 1.137 0.834 RESID 34 (S): 0.025 0.033 0.780 0.723 0.186 -0.019 RESID 35 (Y): -2.520 -0.491 -1.531 0.790 0.000 1.002 RESID 36 (R): -2.280 0.143 0.475 -0.182 -0.242 -0.210 RESID 37 (K): 0.227 -0.007 1.828 0.710 0.657 -0.438 RESID 38 (L): 2.945 -0.553 0.997 1.902 0.173 0.918 RESID 39 (A): -0.981 -0.257 -0.644 0.568 -1.422 1.322 RESID 40 (L): -1.305 -0.102 0.443 0.725 2.167 -0.815 RESID 41 (K): -1.634 -0.246 1.437 0.585 0.701 -1.119 RESID 42 (Y): -2.209 -0.103 -1.823 -0.318 -1.041 0.013 RESID 43 (H): -1.654 -0.681 ----- 2.264 -0.069 0.005 RESID 44 (P): ----- -0.327 1.530 0.366 -0.359 ----- RESID 45 (D): 5.026 0.062 0.405 0.275 -0.407 2.318 RESID 46 (K): -0.460 0.064 -1.378 -2.279 -0.625 -0.302 RESID 47 (N): -0.648 -0.055 -1.555 0.510 2.169 -0.371 RESID 48 (P): ----- -0.132 -0.028 0.259 -0.703 ----- RESID 49 (D): -0.054 0.073 -0.251 -0.714 -0.029 -0.013 RESID 50 (N): -3.038 0.086 0.098 -0.654 0.820 -0.487 RESID 51 (P): ----- -0.036 -0.153 0.478 -0.331 ----- RESID 52 (E): -1.647 0.084 0.431 -0.079 0.372 -0.305 RESID 53 (A): 0.309 -0.226 -0.540 0.091 -0.460 -0.696 RESID 54 (A): -1.335 0.118 1.492 -0.162 -0.584 -0.101 RESID 55 (D): 1.711 0.005 0.418 0.032 -0.600 0.265 RESID 56 (K): 1.311 0.040 0.026 -0.406 -0.796 -0.091 RESID 57 (F): 0.263 -0.229 0.187 0.536 -0.111 -0.108 RESID 58 (K): -0.694 -0.029 0.727 0.718 -0.234 -0.010 RESID 59 (E): 0.398 -0.024 1.071 0.402 0.515 -0.379 RESID 60 (I): 4.404 -0.210 0.298 1.257 0.669 0.131 RESID 61 (N): 1.765 -0.128 1.741 1.022 -0.184 0.290 RESID 62 (N): 3.436 -0.206 -1.019 0.470 -0.037 0.834 RESID 63 (A): -2.257 -0.255 0.193 1.229 0.393 0.172 RESID 64 (H): -5.333 -0.550 ----- 0.837 0.792 0.501 RESID 65 (A): 2.666 -0.332 0.685 1.039 -1.463 -0.514 RESID 66 (I): -1.310 -0.322 -0.835 0.140 1.490 -0.044 RESID 67 (L): -4.945 -0.313 -1.512 -0.883 0.242 0.199 RESID 68 (T): -6.631 -0.257 -0.653 -0.937 -0.881 -0.610 RESID 69 (D): 1.636 0.022 -1.240 -0.864 0.222 -1.129 RESID 70 (A): -2.269 -0.142 0.818 1.034 -0.384 -0.072 RESID 71 (T): -1.730 -0.003 0.356 -0.382 -0.491 -0.444 RESID 72 (K): 0.172 -0.278 -0.667 0.789 0.919 0.502 RESID 73 (R): 1.130 -0.527 -1.505 1.894 -0.949 0.752 RESID 74 (N): -3.186 -0.189 0.594 0.761 0.274 -0.249 RESID 75 (I): -1.747 -0.206 -0.013 2.272 0.603 -0.680 RESID 76 (Y): 0.711 -0.354 0.165 0.596 1.023 0.219 RESID 77 (D): -0.445 0.252 0.742 0.609 -1.264 1.103 RESID 78 (K): 0.695 -0.231 0.508 1.248 -0.747 -0.648 RESID 79 (Y): -3.461 0.058 0.284 -0.508 2.755 0.032 RESID 80 (G): 0.043 ----- -0.655 0.414 ----- -0.290 RESID 81 (S): 7.036 -0.030 1.184 3.962 0.185 1.119 RESID 82 (L): 2.701 0.071 -0.207 0.011 0.258 1.266 RESID 83 (G): -0.566 ----- -1.611 0.464 ----- -0.762 RESID 84 (L): -3.252 -0.020 0.532 0.170 -0.333 -0.427 RESID 85 (Y): 0.452 0.183 0.482 -0.178 0.319 -0.626 RESID 86 (V): 3.632 -0.351 0.955 2.890 -1.070 0.783 RESID 87 (A): -0.980 -0.478 0.735 -0.793 -0.332 0.043 RESID 88 (E): 0.145 -0.187 -0.365 0.097 0.300 -0.710 RESID 89 (Q): -1.179 -0.298 0.694 -0.611 -0.228 0.111 RESID 90 (F): -1.416 0.056 0.723 -1.504 -1.090 0.352 RESID 91 (G): 3.448 ----- 1.686 0.214 ----- -0.036 RESID 92 (E): -1.368 -0.145 0.335 -0.188 -0.605 -0.100 RESID 93 (E): 1.321 0.062 -0.295 -1.023 -0.425 0.667 RESID 94 (N): -0.282 0.152 -1.669 -1.528 0.056 0.064 RESID 95 (V): 3.701 -0.602 -1.421 0.406 -0.313 -0.454 RESID 96 (N): -3.474 -0.155 -0.279 -0.401 -0.405 0.456 RESID 97 (T): -0.868 -0.170 -0.454 -1.068 0.040 -0.413 RESID 98 (Y): 0.073 -0.506 -0.004 0.101 -1.319 -0.216 RESID 99 (F): -0.883 0.113 -1.027 -0.067 0.265 -0.785 DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 92 Average Difference: -0.103 +/- 2.640 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 101 Average Difference: 0.172 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 93 Average Difference: -0.019 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 96 Average Difference: -0.307 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 91 Average Difference: -0.073 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 92 Average Difference: -0.075 +/- 0.692 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.640 -0.610 RESID 1 (M): C 172.238 172.238 175.509 -3.271 RESID 1 (M): CA 55.003 55.003 53.539 1.464 RESID 1 (M): CB 32.969 32.969 31.654 1.315 RESID 2 (A): N 126.897 126.897 128.585 -1.688 RESID 2 (A): HA 4.299 4.299 4.334 -0.035 RESID 2 (A): C 176.894 176.894 176.734 0.160 RESID 2 (A): CA 52.535 52.535 51.994 0.541 RESID 2 (A): CB 19.138 19.138 19.790 -0.652 RESID 2 (A): H 8.666 8.666 8.274 0.392 RESID 3 (D): N 120.071 120.071 120.570 -0.499 RESID 3 (D): HA 4.468 4.468 4.732 -0.264 RESID 3 (D): C 176.349 176.349 177.116 -0.767 RESID 3 (D): CA 54.251 54.251 53.609 0.642 RESID 3 (D): CB 41.147 41.147 43.606 -2.459 RESID 3 (D): H 8.330 8.330 8.413 -0.083 RESID 4 (Q): N 120.940 120.940 120.754 0.186 RESID 4 (Q): HA 4.230 4.230 4.412 -0.182 RESID 4 (Q): C 176.109 176.109 176.670 -0.561 RESID 4 (Q): CA 56.053 56.053 57.458 -1.405 RESID 4 (Q): CB 29.217 29.217 28.457 0.760 RESID 4 (Q): H 8.341 8.341 8.598 -0.257 RESID 5 (R): N 121.419 121.419 118.422 2.997 RESID 5 (R): HA 4.199 4.199 4.264 -0.065 RESID 5 (R): C 176.414 176.414 176.214 0.200 RESID 5 (R): CA 56.460 56.460 56.157 0.302 RESID 5 (R): CB 30.536 30.536 29.933 0.602 RESID 5 (R): H 8.298 8.298 7.648 0.650 RESID 6 (Q): N 120.823 120.823 116.516 4.307 RESID 6 (Q): HA 4.142 4.142 4.086 0.056 RESID 6 (Q): C 175.835 175.835 175.816 0.019 RESID 6 (Q): CA 56.027 56.027 56.715 -0.688 RESID 6 (Q): CB 28.991 28.991 27.327 1.664 RESID 6 (Q): H 8.288 8.288 7.665 0.623 RESID 7 (R): N 121.497 121.497 122.110 -0.613 RESID 7 (R): HA 4.239 4.239 4.372 -0.133 RESID 7 (R): C 176.109 176.109 176.219 -0.110 RESID 7 (R): CA 56.075 56.075 56.792 -0.717 RESID 7 (R): CB 30.913 30.913 30.290 0.623 RESID 7 (R): H 8.127 8.127 8.723 -0.596 RESID 8 (S): N 117.424 117.424 114.672 2.752 RESID 8 (S): HA 4.457 4.457 4.525 -0.068 RESID 8 (S): C 173.743 173.743 174.785 -1.042 RESID 8 (S): CA 57.277 57.277 58.087 -0.810 RESID 8 (S): CB 65.869 65.869 63.486 2.383 RESID 8 (S): H 8.701 8.701 7.853 0.848 RESID 12 (S): N 118.043 118.043 120.309 -2.266 RESID 12 (S): HA 4.415 4.415 4.733 -0.318 RESID 12 (S): C 175.451 175.451 175.261 0.190 RESID 12 (S): CA 58.897 58.897 58.366 0.531 RESID 12 (S): CB 65.004 65.004 64.630 0.374 RESID 12 (S): H 8.114 8.114 8.278 -0.164 RESID 13 (G): N 119.209 119.209 111.753 7.456 RESID 13 (G): C 173.208 173.208 175.499 -2.291 RESID 13 (G): CA 47.220 47.220 46.322 0.898 RESID 13 (G): H 11.145 11.145 9.026 2.119 RESID 14 (E): N 114.736 114.736 120.713 -5.977 RESID 14 (E): HA 4.706 4.706 4.287 0.419 RESID 14 (E): C 179.762 179.762 177.829 1.933 RESID 14 (E): CA 56.887 56.887 58.410 -1.523 RESID 14 (E): CB 33.808 33.808 29.017 4.791 RESID 14 (E): H 8.819 8.819 8.709 0.110 RESID 15 (S): N 121.815 121.815 114.281 7.534 RESID 15 (S): HA 3.996 3.996 4.083 -0.087 RESID 15 (S): C 177.835 177.835 175.534 2.301 RESID 15 (S): CA 64.134 64.134 58.024 6.110 RESID 15 (S): CB 61.933 61.933 63.075 -1.142 RESID 15 (S): H 9.877 9.877 7.330 2.547 RESID 16 (L): N 122.781 122.781 121.957 0.824 RESID 16 (L): HA 3.918 3.918 3.849 0.069 RESID 16 (L): C 178.520 178.520 178.016 0.504 RESID 16 (L): CA 57.487 57.487 58.282 -0.795 RESID 16 (L): CB 41.022 41.022 41.224 -0.202 RESID 16 (L): H 9.039 9.039 7.716 1.323 RESID 17 (Y): N 113.879 113.879 111.603 2.276 RESID 17 (Y): HA 3.692 3.692 4.652 -0.960 RESID 17 (Y): C 179.459 179.459 178.202 1.257 RESID 17 (Y): CA 62.280 62.280 59.056 3.224 RESID 17 (Y): CB 37.124 37.124 37.395 -0.272 RESID 17 (Y): H 6.659 6.659 7.793 -1.134 RESID 18 (H): N 117.389 117.389 117.973 -0.584 RESID 18 (H): HA 4.602 4.602 4.443 0.159 RESID 18 (H): CA 58.136 58.136 58.010 0.126 RESID 18 (H): CB 28.081 28.081 31.149 -3.068 RESID 18 (H): H 7.925 7.925 7.501 0.424 RESID 19 (V): N 121.341 121.341 118.806 2.535 RESID 19 (V): HA 3.707 3.707 3.631 0.076 RESID 19 (V): C 176.333 176.333 177.104 -0.771 RESID 19 (V): CA 65.840 65.840 65.620 0.220 RESID 19 (V): CB 31.422 31.422 32.207 -0.785 RESID 19 (V): H 7.872 7.872 8.118 -0.246 RESID 20 (L): N 114.766 114.766 111.492 3.274 RESID 20 (L): HA 4.329 4.329 4.691 -0.362 RESID 20 (L): C 176.081 176.081 176.691 -0.610 RESID 20 (L): CA 53.508 53.508 53.935 -0.427 RESID 20 (L): CB 42.723 42.723 42.277 0.446 RESID 20 (L): H 6.604 6.604 7.351 -0.747 RESID 21 (G): N 109.076 109.076 108.598 0.478 RESID 21 (G): C 174.358 174.358 173.984 0.374 RESID 21 (G): CA 46.360 46.360 45.715 0.645 RESID 21 (G): H 7.941 7.941 7.710 0.231 RESID 22 (L): N 119.508 119.508 120.988 -1.480 RESID 22 (L): HA 4.743 4.743 4.727 0.016 RESID 22 (L): C 174.915 174.915 174.220 0.695 RESID 22 (L): CA 52.887 52.887 54.010 -1.123 RESID 22 (L): CB 46.070 46.070 45.641 0.429 RESID 22 (L): H 7.821 7.821 7.506 0.315 RESID 23 (D): N 118.798 118.798 120.508 -1.710 RESID 23 (D): HA 4.662 4.662 4.761 -0.099 RESID 23 (D): C 175.124 175.124 175.630 -0.506 RESID 23 (D): CA 52.211 52.211 54.118 -1.907 RESID 23 (D): CB 43.333 43.333 42.021 1.312 RESID 23 (D): H 8.015 8.015 8.594 -0.579 RESID 24 (K): N 116.031 116.031 118.488 -2.457 RESID 24 (K): HA 2.198 2.198 3.862 -1.664 RESID 24 (K): C 175.965 175.965 175.684 0.281 RESID 24 (K): CA 57.408 57.408 57.995 -0.587 RESID 24 (K): CB 32.423 32.423 29.964 2.459 RESID 24 (K): H 7.852 7.852 8.425 -0.573 RESID 25 (N): N 114.282 114.282 117.042 -2.760 RESID 25 (N): HA 4.447 4.447 4.731 -0.284 RESID 25 (N): C 175.173 175.173 175.356 -0.183 RESID 25 (N): CA 52.944 52.944 54.246 -1.302 RESID 25 (N): CB 37.763 37.763 39.198 -1.435 RESID 25 (N): H 7.591 7.591 8.271 -0.680 RESID 26 (A): N 122.946 122.946 123.584 -0.638 RESID 26 (A): HA 4.359 4.359 4.543 -0.184 RESID 26 (A): C 177.963 177.963 177.214 0.749 RESID 26 (A): CA 52.934 52.934 51.843 1.091 RESID 26 (A): CB 20.958 20.958 19.569 1.389 RESID 26 (A): H 7.565 7.565 7.765 -0.200 RESID 27 (T): N 112.986 112.986 109.555 3.431 RESID 27 (T): HA 4.588 4.588 4.444 0.144 RESID 27 (T): C 176.027 176.027 176.152 -0.125 RESID 27 (T): CA 60.422 60.422 61.368 -0.946 RESID 27 (T): CB 71.773 71.773 71.007 0.766 RESID 27 (T): H 9.054 9.054 8.020 1.034 RESID 28 (S): N 115.865 115.865 115.341 0.524 RESID 28 (S): HA 3.914 3.914 4.202 -0.288 RESID 28 (S): C 176.652 176.652 175.889 0.763 RESID 28 (S): CA 62.453 62.453 60.994 1.459 RESID 28 (S): CB 62.412 62.412 62.595 -0.183 RESID 28 (S): H 9.070 9.070 8.712 0.358 RESID 29 (D): N 120.040 120.040 122.163 -2.123 RESID 29 (D): HA 4.409 4.409 4.512 -0.103 RESID 29 (D): C 178.081 178.081 177.464 0.617 RESID 29 (D): CA 57.769 57.769 57.649 0.120 RESID 29 (D): CB 40.973 40.973 40.950 0.023 RESID 29 (D): H 8.135 8.135 7.985 0.150 RESID 30 (D): N 120.930 120.930 120.647 0.283 RESID 30 (D): HA 4.361 4.361 4.569 -0.208 RESID 30 (D): C 179.367 179.367 178.835 0.532 RESID 30 (D): CA 57.678 57.678 57.015 0.663 RESID 30 (D): CB 40.986 40.986 41.392 -0.406 RESID 30 (D): H 7.831 7.831 7.492 0.339 RESID 31 (I): N 121.829 121.829 120.061 1.768 RESID 31 (I): HA 3.505 3.505 3.651 -0.146 RESID 31 (I): C 177.197 177.197 177.980 -0.783 RESID 31 (I): CA 65.566 65.566 65.257 0.309 RESID 31 (I): CB 38.370 38.370 37.814 0.556 RESID 31 (I): H 8.155 8.155 7.944 0.211 RESID 32 (K): N 119.499 119.499 118.911 0.588 RESID 32 (K): HA 4.061 4.061 4.198 -0.137 RESID 32 (K): C 178.954 178.954 179.389 -0.435 RESID 32 (K): CA 60.749 60.749 58.623 2.127 RESID 32 (K): CB 32.657 32.657 31.835 0.822 RESID 32 (K): H 8.134 8.134 7.792 0.342 RESID 33 (K): N 118.935 118.935 120.035 -1.100 RESID 33 (K): HA 3.958 3.958 4.087 -0.129 RESID 33 (K): C 179.631 179.631 179.142 0.489 RESID 33 (K): CA 60.008 60.008 58.690 1.318 RESID 33 (K): CB 32.760 32.760 31.766 0.994 RESID 33 (K): H 8.327 8.327 7.585 0.742 RESID 34 (S): N 115.063 115.063 114.046 1.017 RESID 34 (S): HA 4.251 4.251 4.162 0.089 RESID 34 (S): C 176.422 176.422 175.840 0.582 RESID 34 (S): CA 61.804 61.804 61.668 0.136 RESID 34 (S): CB 63.023 63.023 63.199 -0.176 RESID 34 (S): H 8.188 8.188 8.651 -0.463 RESID 35 (Y): N 119.277 119.277 120.162 -0.885 RESID 35 (Y): HA 3.881 3.881 4.423 -0.542 RESID 35 (Y): C 175.618 175.618 177.093 -1.475 RESID 35 (Y): CA 61.769 61.769 60.139 1.630 RESID 35 (Y): CB 38.836 38.836 38.683 0.153 RESID 35 (Y): H 8.477 8.477 7.352 1.125 RESID 36 (R): N 116.689 116.689 119.464 -2.775 RESID 36 (R): HA 3.441 3.441 3.344 0.097 RESID 36 (R): C 178.782 178.782 178.270 0.512 RESID 36 (R): CA 59.563 59.563 59.780 -0.217 RESID 36 (R): CB 29.868 29.868 30.150 -0.282 RESID 36 (R): H 7.958 7.958 8.030 -0.072 RESID 37 (K): N 116.988 116.988 118.919 -1.931 RESID 37 (K): HA 3.960 3.960 4.070 -0.110 RESID 37 (K): C 179.533 179.533 177.815 1.718 RESID 37 (K): CA 59.394 59.394 58.849 0.545 RESID 37 (K): CB 32.756 32.756 31.906 0.850 RESID 37 (K): H 7.326 7.326 7.945 -0.619 RESID 38 (L): N 120.813 120.813 118.897 1.916 RESID 38 (L): HA 4.018 4.018 4.428 -0.410 RESID 38 (L): C 178.418 178.418 178.481 -0.063 RESID 38 (L): CA 57.415 57.415 56.184 1.231 RESID 38 (L): CB 42.325 42.325 42.270 0.055 RESID 38 (L): H 8.283 8.283 7.488 0.795 RESID 39 (A): N 122.663 122.663 123.258 -0.595 RESID 39 (A): HA 3.888 3.888 4.056 -0.168 RESID 39 (A): C 179.307 179.307 179.743 -0.436 RESID 39 (A): CA 55.369 55.369 55.521 -0.152 RESID 39 (A): CB 16.964 16.964 18.215 -1.251 RESID 39 (A): H 9.004 9.004 8.140 0.864 RESID 40 (L): N 114.589 114.589 113.775 0.814 RESID 40 (L): HA 4.019 4.019 4.409 -0.390 RESID 40 (L): C 178.908 178.908 177.903 1.005 RESID 40 (L): CA 57.302 57.302 56.447 0.855 RESID 40 (L): CB 41.988 41.988 40.710 1.278 RESID 40 (L): H 6.909 6.909 7.632 -0.723 RESID 41 (K): N 118.184 118.184 118.838 -0.654 RESID 41 (K): HA 3.827 3.827 4.111 -0.284 RESID 41 (K): C 178.253 178.253 177.212 1.041 RESID 41 (K): CA 58.743 58.743 58.016 0.727 RESID 41 (K): CB 32.937 32.937 33.284 -0.347 RESID 41 (K): H 7.172 7.172 7.487 -0.315 RESID 42 (Y): N 113.982 113.982 116.062 -2.080 RESID 42 (Y): HA 4.480 4.480 4.620 -0.140 RESID 42 (Y): C 173.188 173.188 175.422 -2.234 RESID 42 (Y): CA 58.062 58.062 58.672 -0.610 RESID 42 (Y): CB 38.451 38.451 40.129 -1.678 RESID 42 (Y): H 7.749 7.749 8.127 -0.378 RESID 43 (H): N 120.738 120.738 122.298 -1.560 RESID 43 (H): HA 3.554 3.554 4.161 -0.607 RESID 43 (H): CA 56.601 56.601 55.003 1.598 RESID 43 (H): CB 30.944 30.944 31.197 -0.253 RESID 43 (H): H 7.181 7.181 7.892 -0.711 RESID 44 (P): HA 4.000 4.000 4.329 -0.329 RESID 44 (P): C 178.984 178.984 177.787 1.197 RESID 44 (P): CA 65.455 65.455 65.165 0.290 RESID 44 (P): CB 31.558 31.558 32.246 -0.688 RESID 45 (D): N 121.038 121.038 117.408 3.630 RESID 45 (D): HA 4.347 4.347 4.445 -0.098 RESID 45 (D): C 177.804 177.804 177.658 0.146 RESID 45 (D): CA 56.514 56.514 56.292 0.222 RESID 45 (D): CB 40.045 40.045 40.782 -0.737 RESID 45 (D): H 10.495 10.495 8.618 1.877 RESID 46 (K): N 116.137 116.137 116.345 -0.208 RESID 46 (K): HA 4.339 4.339 4.318 0.021 RESID 46 (K): C 175.542 175.542 176.639 -1.097 RESID 46 (K): CA 54.818 54.818 56.674 -1.856 RESID 46 (K): CB 33.138 33.138 33.952 -0.814 RESID 46 (K): H 7.495 7.495 7.931 -0.436 RESID 47 (N): N 117.774 117.774 118.415 -0.641 RESID 47 (N): HA 5.123 5.123 5.171 -0.048 RESID 47 (N): C 171.456 171.456 172.953 -1.497 RESID 47 (N): CA 51.543 51.543 51.145 0.398 RESID 47 (N): CB 41.347 41.347 39.484 1.863 RESID 47 (N): H 7.472 7.472 7.729 -0.257 RESID 48 (P): HA 4.351 4.351 4.594 -0.243 RESID 48 (P): C 177.232 177.232 177.393 -0.161 RESID 48 (P): CA 64.044 64.044 63.830 0.214 RESID 48 (P): CB 31.559 31.559 32.256 -0.697 RESID 49 (D): N 117.650 117.650 117.803 -0.153 RESID 49 (D): HA 4.381 4.381 4.304 0.077 RESID 49 (D): C 174.704 174.704 174.974 -0.270 RESID 49 (D): CA 54.508 54.508 55.230 -0.722 RESID 49 (D): CB 40.304 40.304 40.342 -0.038 RESID 49 (D): H 8.648 8.648 8.675 -0.027 RESID 50 (N): N 114.697 114.697 117.875 -3.178 RESID 50 (N): HA 5.178 5.178 5.134 0.044 RESID 50 (N): C 173.754 173.754 173.776 -0.022 RESID 50 (N): CA 50.185 50.185 50.698 -0.513 RESID 50 (N): CB 39.524 39.524 39.246 0.278 RESID 50 (N): H 7.358 7.358 7.816 -0.458 RESID 51 (P): HA 4.356 4.356 4.392 -0.036 RESID 51 (P): C 178.252 178.252 178.122 0.130 RESID 51 (P): CA 64.656 64.656 64.208 0.448 RESID 51 (P): CB 32.069 32.069 32.411 -0.342 RESID 52 (E): N 118.533 118.533 118.601 -0.068 RESID 52 (E): HA 4.184 4.184 4.090 0.094 RESID 52 (E): C 178.703 178.703 178.437 0.266 RESID 52 (E): CA 58.865 58.865 58.814 0.051 RESID 52 (E): CB 29.198 29.198 28.669 0.528 RESID 52 (E): H 8.047 8.047 8.282 -0.235 RESID 53 (A): N 122.127 122.127 121.925 0.202 RESID 53 (A): HA 3.968 3.968 4.200 -0.233 RESID 53 (A): C 178.536 178.536 178.995 -0.459 RESID 53 (A): CA 54.971 54.971 54.950 0.021 RESID 53 (A): CB 17.817 17.817 18.138 -0.321 RESID 53 (A): H 7.611 7.611 8.154 -0.543 RESID 54 (A): N 119.528 119.528 120.963 -1.435 RESID 54 (A): HA 4.220 4.220 3.958 0.262 RESID 54 (A): C 180.836 180.836 179.168 1.668 RESID 54 (A): CA 55.152 55.152 55.463 -0.311 RESID 54 (A): CB 17.860 17.860 18.090 -0.230 RESID 54 (A): H 7.687 7.687 7.715 -0.028 RESID 55 (D): N 120.085 120.085 118.254 1.831 RESID 55 (D): HA 4.410 4.410 4.384 0.026 RESID 55 (D): C 178.919 178.919 178.493 0.426 RESID 55 (D): CA 57.365 57.365 57.366 -0.001 RESID 55 (D): CB 40.282 40.282 40.764 -0.482 RESID 55 (D): H 7.984 7.984 7.655 0.329 RESID 56 (K): N 120.921 120.921 119.139 1.782 RESID 56 (K): HA 3.903 3.903 3.864 0.040 RESID 56 (K): C 178.810 178.810 178.702 0.108 RESID 56 (K): CA 58.376 58.376 58.698 -0.322 RESID 56 (K): CB 30.911 30.911 31.735 -0.824 RESID 56 (K): H 7.774 7.774 7.565 0.209 RESID 57 (F): N 120.024 120.024 120.173 -0.149 RESID 57 (F): HA 3.999 3.999 4.167 -0.168 RESID 57 (F): C 177.531 177.531 177.226 0.305 RESID 57 (F): CA 61.493 61.493 61.164 0.329 RESID 57 (F): CB 39.055 39.055 39.060 -0.005 RESID 57 (F): H 8.834 8.834 8.874 -0.040 RESID 58 (K): N 119.344 119.344 120.205 -0.861 RESID 58 (K): HA 3.926 3.926 3.963 -0.037 RESID 58 (K): C 179.141 179.141 178.176 0.965 RESID 58 (K): CA 59.907 59.907 59.381 0.526 RESID 58 (K): CB 32.240 32.240 32.456 -0.216 RESID 58 (K): H 7.857 7.857 7.968 -0.111 RESID 59 (E): N 119.706 119.706 118.979 0.727 RESID 59 (E): HA 4.046 4.046 4.099 -0.053 RESID 59 (E): C 180.089 180.089 178.946 1.143 RESID 59 (E): CA 59.400 59.400 58.968 0.432 RESID 59 (E): CB 29.879 29.879 29.477 0.403 RESID 59 (E): H 7.724 7.724 7.723 0.001 RESID 60 (I): N 119.339 119.339 115.678 3.661 RESID 60 (I): HA 3.663 3.663 3.756 -0.093 RESID 60 (I): C 177.556 177.556 177.201 0.355 RESID 60 (I): CA 65.133 65.133 64.125 1.008 RESID 60 (I): CB 38.449 38.449 37.765 0.684 RESID 60 (I): H 8.378 8.378 8.179 0.199 RESID 61 (N): N 119.914 119.914 118.365 1.549 RESID 61 (N): HA 4.283 4.283 3.527 0.756 RESID 61 (N): C 177.775 177.775 176.595 1.180 RESID 61 (N): CA 56.606 56.606 56.259 0.347 RESID 61 (N): CB 38.219 38.219 38.217 0.002 RESID 61 (N): H 8.050 8.050 7.785 0.265 RESID 62 (N): N 119.459 119.459 117.891 1.568 RESID 62 (N): HA 4.280 4.280 4.876 -0.596 RESID 62 (N): C 175.797 175.797 177.034 -1.237 RESID 62 (N): CA 56.604 56.604 55.875 0.729 RESID 62 (N): CB 38.787 38.787 38.953 -0.166 RESID 62 (N): H 8.041 8.041 7.512 0.529 RESID 63 (A): N 119.724 119.724 120.851 -1.127 RESID 63 (A): HA 3.666 3.666 3.936 -0.270 RESID 63 (A): C 178.412 178.412 178.859 -0.447 RESID 63 (A): CA 55.469 55.469 54.118 1.351 RESID 63 (A): CB 18.577 18.577 18.303 0.274 RESID 63 (A): H 7.879 7.879 7.571 0.308 RESID 64 (H): N 114.572 114.572 117.825 -3.253 RESID 64 (H): HA 3.516 3.516 4.144 -0.628 RESID 64 (H): CA 60.180 60.180 58.688 1.492 RESID 64 (H): CB 29.842 29.842 28.810 1.032 RESID 64 (H): H 8.006 8.006 7.470 0.536 RESID 65 (A): N 122.304 122.304 119.690 2.614 RESID 65 (A): HA 3.478 3.478 3.795 -0.317 RESID 65 (A): C 179.614 179.614 178.811 0.803 RESID 65 (A): CA 54.927 54.927 53.484 1.442 RESID 65 (A): CB 18.014 18.014 19.294 -1.280 RESID 65 (A): H 7.955 7.955 6.913 1.042 RESID 66 (I): N 116.608 116.608 118.119 -1.511 RESID 66 (I): HA 3.415 3.415 3.727 -0.312 RESID 66 (I): C 176.810 176.810 178.211 -1.401 RESID 66 (I): CA 63.632 63.632 63.317 0.315 RESID 66 (I): CB 37.688 37.688 36.259 1.429 RESID 66 (I): H 7.409 7.409 7.333 0.076 RESID 67 (L): N 111.695 111.695 117.064 -5.369 RESID 67 (L): HA 3.654 3.654 4.011 -0.357 RESID 67 (L): C 177.460 177.460 178.994 -1.534 RESID 67 (L): CA 56.522 56.522 57.496 -0.974 RESID 67 (L): CB 41.923 41.923 41.522 0.401 RESID 67 (L): H 7.642 7.642 7.374 0.268 RESID 68 (T): N 103.350 103.350 110.216 -6.866 RESID 68 (T): HA 4.052 4.052 4.275 -0.223 RESID 68 (T): C 173.087 173.087 173.855 -0.768 RESID 68 (T): CA 61.460 61.460 62.622 -1.162 RESID 68 (T): CB 69.003 69.003 69.240 -0.237 RESID 68 (T): H 6.992 6.992 7.547 -0.555 RESID 69 (D): N 125.209 125.209 122.275 2.934 RESID 69 (D): HA 4.691 4.691 4.777 -0.086 RESID 69 (D): C 174.971 174.971 175.633 -0.662 RESID 69 (D): CA 52.764 52.764 52.853 -0.090 RESID 69 (D): CB 42.661 42.661 43.079 -0.418 RESID 69 (D): H 7.134 7.134 7.728 -0.594 RESID 70 (A): N 128.317 128.317 129.607 -1.290 RESID 70 (A): HA 3.890 3.890 4.073 -0.183 RESID 70 (A): C 179.960 179.960 179.079 0.881 RESID 70 (A): CA 55.809 55.809 54.772 1.038 RESID 70 (A): CB 18.483 18.483 18.890 -0.407 RESID 70 (A): H 8.750 8.750 8.882 -0.132 RESID 71 (T): N 113.220 113.220 115.135 -1.915 RESID 71 (T): HA 3.966 3.966 4.003 -0.037 RESID 71 (T): C 177.142 177.142 176.680 0.462 RESID 71 (T): CA 66.023 66.023 66.839 -0.816 RESID 71 (T): CB 68.397 68.397 68.664 -0.267 RESID 71 (T): H 7.955 7.955 8.413 -0.458 RESID 72 (K): N 122.037 122.037 121.214 0.823 RESID 72 (K): HA 3.855 3.855 4.092 -0.237 RESID 72 (K): C 178.334 178.334 178.791 -0.457 RESID 72 (K): CA 59.919 59.919 59.219 0.700 RESID 72 (K): CB 32.946 32.946 31.756 1.190 RESID 72 (K): H 8.253 8.253 7.884 0.369 RESID 73 (R): N 120.463 120.463 119.765 0.698 RESID 73 (R): HA 3.639 3.639 4.148 -0.509 RESID 73 (R): C 177.355 177.355 178.648 -1.293 RESID 73 (R): CA 60.655 60.655 59.104 1.551 RESID 73 (R): CB 28.808 28.808 29.812 -1.004 RESID 73 (R): H 9.232 9.232 8.247 0.985 RESID 74 (N): N 114.968 114.968 117.786 -2.818 RESID 74 (N): HA 4.420 4.420 4.628 -0.208 RESID 74 (N): C 177.960 177.960 177.493 0.467 RESID 74 (N): CA 56.604 56.604 56.051 0.553 RESID 74 (N): CB 38.661 38.661 38.364 0.297 RESID 74 (N): H 7.537 7.537 7.969 -0.432 RESID 75 (I): N 118.531 118.531 121.272 -2.741 RESID 75 (I): HA 3.660 3.660 3.935 -0.275 RESID 75 (I): C 177.160 177.160 177.403 -0.243 RESID 75 (I): CA 65.134 65.134 63.547 1.587 RESID 75 (I): CB 38.671 38.671 37.803 0.868 RESID 75 (I): H 7.287 7.287 7.854 -0.567 RESID 76 (Y): N 122.674 122.674 122.506 0.168 RESID 76 (Y): HA 3.885 3.885 4.235 -0.350 RESID 76 (Y): C 177.613 177.613 177.365 0.248 RESID 76 (Y): CA 61.717 61.717 61.071 0.646 RESID 76 (Y): CB 39.310 39.310 38.183 1.127 RESID 76 (Y): H 8.933 8.933 8.631 0.302 RESID 77 (D): N 116.921 116.921 117.089 -0.168 RESID 77 (D): HA 4.420 4.420 4.110 0.310 RESID 77 (D): C 177.863 177.863 176.745 1.118 RESID 77 (D): CA 56.621 56.621 56.114 0.507 RESID 77 (D): CB 39.726 39.726 40.908 -1.182 RESID 77 (D): H 9.003 9.003 7.877 1.126 RESID 78 (K): N 117.429 117.429 118.138 -0.709 RESID 78 (K): HA 3.933 3.933 4.185 -0.252 RESID 78 (K): C 177.446 177.446 176.757 0.689 RESID 78 (K): CA 58.137 58.137 57.025 1.113 RESID 78 (K): CB 33.982 33.982 34.810 -0.828 RESID 78 (K): H 7.036 7.036 7.783 -0.747 RESID 79 (Y): N 115.750 115.750 119.493 -3.743 RESID 79 (Y): HA 4.659 4.659 4.663 -0.004 RESID 79 (Y): C 175.863 175.863 176.043 -0.180 RESID 79 (Y): CA 56.617 56.617 57.500 -0.883 RESID 79 (Y): CB 42.109 42.109 39.797 2.312 RESID 79 (Y): H 8.381 8.381 8.551 -0.170 RESID 80 (G): N 110.036 110.036 110.689 -0.653 RESID 80 (G): C 174.776 174.776 175.517 -0.741 RESID 80 (G): CA 45.309 45.309 45.505 -0.196 RESID 80 (G): H 8.256 8.256 8.625 -0.369 RESID 81 (S): N 123.218 123.218 116.409 6.809 RESID 81 (S): HA 4.238 4.238 4.613 -0.375 RESID 81 (S): C 178.239 178.239 177.455 0.784 RESID 81 (S): CA 65.413 65.413 61.385 4.028 RESID 81 (S): CB 63.134 63.134 62.788 0.346 RESID 81 (S): H 9.624 9.624 8.537 1.087 RESID 82 (L): N 123.646 123.646 121.356 2.290 RESID 82 (L): HA 4.237 4.237 4.309 -0.072 RESID 82 (L): C 178.015 178.015 178.135 -0.120 RESID 82 (L): CA 58.128 58.128 58.023 0.105 RESID 82 (L): CB 41.623 41.623 41.352 0.271 RESID 82 (L): H 9.236 9.236 7.954 1.282 RESID 83 (G): N 105.974 105.974 106.710 -0.736 RESID 83 (G): C 174.858 174.858 176.397 -1.539 RESID 83 (G): CA 47.774 47.774 47.259 0.515 RESID 83 (G): H 7.515 7.515 8.268 -0.753 RESID 84 (L): N 119.433 119.433 122.640 -3.207 RESID 84 (L): HA 4.069 4.069 4.086 -0.017 RESID 84 (L): C 179.079 179.079 178.532 0.547 RESID 84 (L): CA 57.585 57.585 57.412 0.173 RESID 84 (L): CB 41.471 41.471 42.081 -0.610 RESID 84 (L): H 7.778 7.778 8.247 -0.469 RESID 85 (Y): N 121.542 121.542 120.421 1.121 RESID 85 (Y): HA 4.232 4.232 4.487 -0.255 RESID 85 (Y): C 177.459 177.459 177.078 0.381 RESID 85 (Y): CA 61.132 61.132 60.636 0.496 RESID 85 (Y): CB 38.557 38.557 38.144 0.413 RESID 85 (Y): H 7.896 7.896 8.483 -0.587 RESID 86 (V): N 120.172 120.172 116.940 3.232 RESID 86 (V): HA 3.227 3.227 3.679 -0.452 RESID 86 (V): C 178.004 178.004 176.986 1.018 RESID 86 (V): CA 66.465 66.465 63.189 3.276 RESID 86 (V): CB 31.405 31.405 32.299 -0.894 RESID 86 (V): H 8.490 8.490 7.522 0.968 RESID 87 (A): N 121.524 121.524 122.552 -1.028 RESID 87 (A): HA 3.691 3.691 4.224 -0.533 RESID 87 (A): C 179.885 179.885 179.081 0.804 RESID 87 (A): CA 54.528 54.528 55.071 -0.543 RESID 87 (A): CB 18.190 18.190 18.866 -0.676 RESID 87 (A): H 8.338 8.338 7.890 0.448 RESID 88 (E): N 117.850 117.850 117.769 0.081 RESID 88 (E): HA 3.859 3.859 4.059 -0.200 RESID 88 (E): C 178.059 178.059 178.654 -0.595 RESID 88 (E): CA 58.750 58.750 59.229 -0.479 RESID 88 (E): CB 29.509 29.509 29.592 -0.083 RESID 88 (E): H 7.794 7.794 8.694 -0.900 RESID 89 (Q): N 116.020 116.020 117.861 -1.841 RESID 89 (Q): HA 3.661 3.661 4.219 -0.558 RESID 89 (Q): C 177.587 177.587 177.008 0.579 RESID 89 (Q): CA 57.104 57.104 57.640 -0.536 RESID 89 (Q): CB 28.684 28.684 29.245 -0.561 RESID 89 (Q): H 7.708 7.708 7.748 -0.040 RESID 90 (F): N 114.406 114.406 116.544 -2.138 RESID 90 (F): HA 4.703 4.703 4.671 0.032 RESID 90 (F): C 176.259 176.259 175.723 0.536 RESID 90 (F): CA 57.368 57.368 58.958 -1.590 RESID 90 (F): CB 40.165 40.165 41.085 -0.920 RESID 90 (F): H 8.227 8.227 7.751 0.476 RESID 91 (G): N 111.190 111.190 107.681 3.509 RESID 91 (G): C 175.285 175.285 173.669 1.616 RESID 91 (G): CA 45.021 45.021 44.784 0.237 RESID 91 (G): H 7.630 7.630 7.692 -0.062 RESID 92 (E): N 123.544 123.544 125.191 -1.647 RESID 92 (E): HA 3.807 3.807 3.923 -0.116 RESID 92 (E): C 177.916 177.916 177.579 0.337 RESID 92 (E): CA 59.398 59.398 59.532 -0.134 RESID 92 (E): CB 29.534 29.534 30.122 -0.588 RESID 92 (E): H 8.799 8.799 8.829 -0.030 RESID 93 (E): N 118.412 118.412 116.492 1.920 RESID 93 (E): HA 4.185 4.185 4.115 0.070 RESID 93 (E): C 176.779 176.779 177.393 -0.614 RESID 93 (E): CA 57.821 57.821 58.801 -0.980 RESID 93 (E): CB 28.796 28.796 29.093 -0.297 RESID 93 (E): H 9.413 9.413 8.755 0.658 RESID 94 (N): N 116.594 116.594 116.668 -0.074 RESID 94 (N): HA 4.915 4.915 4.748 0.167 RESID 94 (N): C 175.691 175.691 177.200 -1.509 RESID 94 (N): CA 53.301 53.301 54.809 -1.508 RESID 94 (N): CB 39.786 39.786 39.795 -0.009 RESID 94 (N): H 7.826 7.826 7.793 0.033 RESID 95 (V): N 120.021 120.021 115.970 4.051 RESID 95 (V): HA 3.681 3.681 4.253 -0.572 RESID 95 (V): C 176.290 176.290 177.898 -1.608 RESID 95 (V): CA 65.581 65.581 64.399 1.182 RESID 95 (V): CB 32.012 32.012 32.427 -0.415 RESID 95 (V): H 7.375 7.375 7.843 -0.468 RESID 96 (N): N 116.386 116.386 119.260 -2.874 RESID 96 (N): HA 4.437 4.437 4.799 -0.362 RESID 96 (N): C 176.755 176.755 177.729 -0.974 RESID 96 (N): CA 55.782 55.782 55.990 -0.208 RESID 96 (N): CB 38.094 38.094 38.649 -0.555 RESID 96 (N): H 8.336 8.336 7.971 0.365 RESID 97 (T): N 111.167 111.167 114.561 -3.394 RESID 97 (T): HA 3.978 3.978 4.177 -0.199 RESID 97 (T): C 174.623 174.623 174.802 -0.179 RESID 97 (T): CA 63.526 63.526 63.779 -0.253 RESID 97 (T): CB 69.072 69.072 68.777 0.295 RESID 97 (T): H 7.561 7.561 7.759 -0.198 RESID 98 (Y): N 120.595 120.595 120.366 0.229 RESID 98 (Y): HA 3.959 3.959 4.370 -0.411 RESID 98 (Y): C 175.446 175.446 174.483 0.963 RESID 98 (Y): CA 59.747 59.747 59.861 -0.114 RESID 98 (Y): CB 39.033 39.033 39.268 -0.235 RESID 98 (Y): H 7.493 7.493 7.659 -0.166 RESID 99 (F): N 117.597 117.597 116.620 0.977 RESID 99 (F): HA 4.467 4.467 4.491 -0.024 RESID 99 (F): C 174.617 174.617 175.697 -1.080 RESID 99 (F): CA 58.158 58.158 57.188 0.971 RESID 99 (F): CB 40.378 40.378 40.436 -0.058 RESID 99 (F): H 7.391 7.391 7.635 -0.244 N HA C CA CB H RESID 2 (A): -1.688 -0.035 0.160 0.541 -0.652 0.392 RESID 3 (D): -0.499 -0.264 -0.767 0.642 -2.459 -0.083 RESID 4 (Q): 0.186 -0.182 -0.561 -1.405 0.760 -0.257 RESID 5 (R): 2.997 -0.065 0.200 0.302 0.602 0.650 RESID 6 (Q): 4.307 0.056 0.019 -0.688 1.664 0.623 RESID 7 (R): -0.613 -0.133 -0.110 -0.717 0.623 -0.596 RESID 8 (S): 2.752 -0.068 -1.042 -0.810 2.383 0.848 RESID 12 (S): -2.266 -0.318 0.190 0.531 0.374 -0.164 RESID 13 (G): 7.456 ----- -2.291 0.898 ----- 2.119 RESID 14 (E): -5.977 0.419 1.933 -1.523 4.791 0.110 RESID 15 (S): 7.534 -0.087 2.301 6.110 -1.142 2.547 RESID 16 (L): 0.824 0.069 0.504 -0.795 -0.202 1.323 RESID 17 (Y): 2.276 -0.960 1.257 3.224 -0.272 -1.134 RESID 18 (H): -0.584 0.159 ----- 0.126 -3.068 0.424 RESID 19 (V): 2.535 0.076 -0.771 0.220 -0.785 -0.246 RESID 20 (L): 3.274 -0.362 -0.610 -0.427 0.446 -0.747 RESID 21 (G): 0.478 ----- 0.374 0.645 ----- 0.231 RESID 22 (L): -1.480 0.016 0.695 -1.123 0.429 0.315 RESID 23 (D): -1.710 -0.099 -0.506 -1.907 1.312 -0.579 RESID 24 (K): -2.457 -1.664 0.281 -0.587 2.459 -0.573 RESID 25 (N): -2.760 -0.284 -0.183 -1.302 -1.435 -0.680 RESID 26 (A): -0.638 -0.184 0.749 1.091 1.389 -0.200 RESID 27 (T): 3.431 0.144 -0.125 -0.946 0.766 1.034 RESID 28 (S): 0.524 -0.288 0.763 1.459 -0.183 0.358 RESID 29 (D): -2.123 -0.103 0.617 0.120 0.023 0.150 RESID 30 (D): 0.283 -0.208 0.532 0.663 -0.406 0.339 RESID 31 (I): 1.768 -0.146 -0.783 0.309 0.556 0.211 RESID 32 (K): 0.588 -0.137 -0.435 2.127 0.822 0.342 RESID 33 (K): -1.100 -0.129 0.489 1.318 0.994 0.742 RESID 34 (S): 1.017 0.089 0.582 0.136 -0.176 -0.463 RESID 35 (Y): -0.885 -0.542 -1.475 1.630 0.153 1.125 RESID 36 (R): -2.775 0.097 0.512 -0.217 -0.282 -0.072 RESID 37 (K): -1.931 -0.110 1.718 0.545 0.850 -0.619 RESID 38 (L): 1.916 -0.410 -0.063 1.231 0.055 0.795 RESID 39 (A): -0.595 -0.168 -0.436 -0.152 -1.251 0.864 RESID 40 (L): 0.814 -0.390 1.005 0.855 1.278 -0.723 RESID 41 (K): -0.654 -0.284 1.041 0.727 -0.347 -0.315 RESID 42 (Y): -2.080 -0.140 -2.234 -0.610 -1.678 -0.378 RESID 43 (H): -1.560 -0.607 ----- 1.598 -0.253 -0.711 RESID 44 (P): ----- -0.329 1.197 0.290 -0.688 ----- RESID 45 (D): 3.630 -0.098 0.146 0.222 -0.737 1.877 RESID 46 (K): -0.208 0.021 -1.097 -1.856 -0.814 -0.436 RESID 47 (N): -0.641 -0.048 -1.497 0.398 1.863 -0.257 RESID 48 (P): ----- -0.243 -0.161 0.214 -0.697 ----- RESID 49 (D): -0.153 0.077 -0.270 -0.722 -0.038 -0.027 RESID 50 (N): -3.178 0.044 -0.022 -0.513 0.278 -0.458 RESID 51 (P): ----- -0.036 0.130 0.448 -0.342 ----- RESID 52 (E): -0.068 0.094 0.266 0.051 0.528 -0.235 RESID 53 (A): 0.202 -0.233 -0.459 0.021 -0.321 -0.543 RESID 54 (A): -1.435 0.262 1.668 -0.311 -0.230 -0.028 RESID 55 (D): 1.831 0.026 0.426 -0.001 -0.482 0.329 RESID 56 (K): 1.782 0.040 0.108 -0.322 -0.824 0.209 RESID 57 (F): -0.149 -0.168 0.305 0.329 -0.005 -0.040 RESID 58 (K): -0.861 -0.037 0.965 0.526 -0.216 -0.111 RESID 59 (E): 0.727 -0.053 1.143 0.432 0.403 0.001 RESID 60 (I): 3.661 -0.093 0.355 1.008 0.684 0.199 RESID 61 (N): 1.549 0.756 1.180 0.347 0.002 0.265 RESID 62 (N): 1.568 -0.596 -1.237 0.729 -0.166 0.529 RESID 63 (A): -1.127 -0.270 -0.447 1.351 0.274 0.308 RESID 64 (H): -3.253 -0.628 ----- 1.492 1.032 0.536 RESID 65 (A): 2.614 -0.317 0.803 1.442 -1.280 1.042 RESID 66 (I): -1.511 -0.312 -1.401 0.315 1.429 0.076 RESID 67 (L): -5.369 -0.357 -1.534 -0.974 0.401 0.268 RESID 68 (T): -6.866 -0.223 -0.768 -1.162 -0.237 -0.555 RESID 69 (D): 2.934 -0.086 -0.662 -0.090 -0.418 -0.594 RESID 70 (A): -1.290 -0.183 0.881 1.038 -0.407 -0.132 RESID 71 (T): -1.915 -0.037 0.462 -0.816 -0.267 -0.458 RESID 72 (K): 0.823 -0.237 -0.457 0.700 1.190 0.369 RESID 73 (R): 0.698 -0.509 -1.293 1.551 -1.004 0.985 RESID 74 (N): -2.818 -0.208 0.467 0.553 0.297 -0.432 RESID 75 (I): -2.741 -0.275 -0.243 1.587 0.868 -0.567 RESID 76 (Y): 0.168 -0.350 0.248 0.646 1.127 0.302 RESID 77 (D): -0.168 0.310 1.118 0.507 -1.182 1.126 RESID 78 (K): -0.709 -0.252 0.689 1.113 -0.828 -0.747 RESID 79 (Y): -3.743 -0.004 -0.180 -0.883 2.312 -0.170 RESID 80 (G): -0.653 ----- -0.741 -0.196 ----- -0.369 RESID 81 (S): 6.809 -0.375 0.784 4.028 0.346 1.087 RESID 82 (L): 2.290 -0.072 -0.120 0.105 0.271 1.282 RESID 83 (G): -0.736 ----- -1.539 0.515 ----- -0.753 RESID 84 (L): -3.207 -0.017 0.547 0.173 -0.610 -0.469 RESID 85 (Y): 1.121 -0.255 0.381 0.496 0.413 -0.587 RESID 86 (V): 3.232 -0.452 1.018 3.276 -0.894 0.968 RESID 87 (A): -1.028 -0.533 0.804 -0.543 -0.676 0.448 RESID 88 (E): 0.081 -0.200 -0.595 -0.479 -0.083 -0.900 RESID 89 (Q): -1.841 -0.558 0.579 -0.536 -0.561 -0.040 RESID 90 (F): -2.138 0.032 0.536 -1.590 -0.920 0.476 RESID 91 (G): 3.509 ----- 1.616 0.237 ----- -0.062 RESID 92 (E): -1.647 -0.116 0.337 -0.134 -0.588 -0.030 RESID 93 (E): 1.920 0.070 -0.614 -0.980 -0.297 0.658 RESID 94 (N): -0.074 0.167 -1.509 -1.508 -0.009 0.033 RESID 95 (V): 4.051 -0.572 -1.608 1.182 -0.415 -0.468 RESID 96 (N): -2.874 -0.362 -0.974 -0.208 -0.555 0.365 RESID 97 (T): -3.394 -0.199 -0.179 -0.253 0.295 -0.198 RESID 98 (Y): 0.229 -0.411 0.963 -0.114 -0.235 -0.166 RESID 99 (F): 0.977 -0.024 -1.080 0.971 -0.058 -0.244 DATA CS_STAT_INFO N RMS: 2.584 ppm Count: 92 Average Difference: -0.013 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 101 Average Difference: 0.181 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 93 Average Difference: 0.003 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 96 Average Difference: -0.306 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 91 Average Difference: -0.070 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 92 Average Difference: -0.116 +/- 0.677 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.766 -0.736 RESID 1 (M): C 172.238 172.238 175.315 -3.077 RESID 1 (M): CA 55.003 55.003 53.601 1.402 RESID 1 (M): CB 32.969 32.969 34.665 -1.696 RESID 2 (A): N 126.897 126.897 123.982 2.915 RESID 2 (A): HA 4.299 4.299 4.498 -0.199 RESID 2 (A): C 176.894 176.894 176.890 0.004 RESID 2 (A): CA 52.535 52.535 51.854 0.681 RESID 2 (A): CB 19.138 19.138 19.211 -0.073 RESID 2 (A): H 8.666 8.666 8.266 0.400 RESID 3 (D): N 120.071 120.071 122.473 -2.402 RESID 3 (D): HA 4.468 4.468 4.767 -0.299 RESID 3 (D): C 176.349 176.349 176.369 -0.020 RESID 3 (D): CA 54.251 54.251 53.729 0.522 RESID 3 (D): CB 41.147 41.147 43.135 -1.988 RESID 3 (D): H 8.330 8.330 8.648 -0.318 RESID 4 (Q): N 120.940 120.940 119.688 1.252 RESID 4 (Q): HA 4.230 4.230 4.458 -0.228 RESID 4 (Q): C 176.109 176.109 177.641 -1.532 RESID 4 (Q): CA 56.053 56.053 57.644 -1.591 RESID 4 (Q): CB 29.217 29.217 29.944 -0.727 RESID 4 (Q): H 8.341 8.341 8.631 -0.290 RESID 5 (R): N 121.419 121.419 119.992 1.427 RESID 5 (R): HA 4.199 4.199 4.161 0.038 RESID 5 (R): C 176.414 176.414 176.308 0.106 RESID 5 (R): CA 56.460 56.460 57.585 -1.125 RESID 5 (R): CB 30.536 30.536 30.838 -0.302 RESID 5 (R): H 8.298 8.298 7.814 0.484 RESID 6 (Q): N 120.823 120.823 114.706 6.117 RESID 6 (Q): HA 4.142 4.142 4.021 0.121 RESID 6 (Q): C 175.835 175.835 175.067 0.768 RESID 6 (Q): CA 56.027 56.027 56.525 -0.498 RESID 6 (Q): CB 28.991 28.991 28.528 0.463 RESID 6 (Q): H 8.288 8.288 8.744 -0.456 RESID 7 (R): N 121.497 121.497 122.567 -1.070 RESID 7 (R): HA 4.239 4.239 4.110 0.129 RESID 7 (R): C 176.109 176.109 176.232 -0.123 RESID 7 (R): CA 56.075 56.075 58.299 -2.224 RESID 7 (R): CB 30.913 30.913 30.192 0.721 RESID 7 (R): H 8.127 8.127 8.702 -0.575 RESID 8 (S): N 117.424 117.424 114.807 2.617 RESID 8 (S): HA 4.457 4.457 4.390 0.067 RESID 8 (S): C 173.743 173.743 174.626 -0.883 RESID 8 (S): CA 57.277 57.277 58.984 -1.707 RESID 8 (S): CB 65.869 65.869 63.573 2.296 RESID 8 (S): H 8.701 8.701 7.950 0.751 RESID 12 (S): N 118.043 118.043 120.309 -2.266 RESID 12 (S): HA 4.415 4.415 4.680 -0.265 RESID 12 (S): C 175.451 175.451 175.661 -0.210 RESID 12 (S): CA 58.897 58.897 58.929 -0.032 RESID 12 (S): CB 65.004 65.004 64.964 0.040 RESID 12 (S): H 8.114 8.114 8.349 -0.235 RESID 13 (G): N 119.209 119.209 111.822 7.387 RESID 13 (G): C 173.208 173.208 175.509 -2.301 RESID 13 (G): CA 47.220 47.220 46.626 0.594 RESID 13 (G): H 11.145 11.145 8.946 2.199 RESID 14 (E): N 114.736 114.736 120.546 -5.810 RESID 14 (E): HA 4.706 4.706 4.464 0.242 RESID 14 (E): C 179.762 179.762 178.012 1.750 RESID 14 (E): CA 56.887 56.887 58.242 -1.355 RESID 14 (E): CB 33.808 33.808 28.600 5.208 RESID 14 (E): H 8.819 8.819 8.715 0.104 RESID 15 (S): N 121.815 121.815 114.234 7.581 RESID 15 (S): HA 3.996 3.996 4.147 -0.151 RESID 15 (S): C 177.835 177.835 175.519 2.316 RESID 15 (S): CA 64.134 64.134 58.076 6.058 RESID 15 (S): CB 61.933 61.933 63.494 -1.561 RESID 15 (S): H 9.877 9.877 7.503 2.374 RESID 16 (L): N 122.781 122.781 122.025 0.756 RESID 16 (L): HA 3.918 3.918 3.935 -0.017 RESID 16 (L): C 178.520 178.520 177.954 0.566 RESID 16 (L): CA 57.487 57.487 58.385 -0.898 RESID 16 (L): CB 41.022 41.022 41.390 -0.368 RESID 16 (L): H 9.039 9.039 7.959 1.080 RESID 17 (Y): N 113.879 113.879 112.408 1.471 RESID 17 (Y): HA 3.692 3.692 4.594 -0.902 RESID 17 (Y): C 179.459 179.459 178.257 1.202 RESID 17 (Y): CA 62.280 62.280 59.327 2.953 RESID 17 (Y): CB 37.124 37.124 37.429 -0.305 RESID 17 (Y): H 6.659 6.659 7.996 -1.337 RESID 18 (H): N 117.389 117.389 118.526 -1.137 RESID 18 (H): HA 4.602 4.602 4.357 0.245 RESID 18 (H): CA 58.136 58.136 58.551 -0.415 RESID 18 (H): CB 28.081 28.081 30.774 -2.693 RESID 18 (H): H 7.925 7.925 7.445 0.480 RESID 19 (V): N 121.341 121.341 117.631 3.710 RESID 19 (V): HA 3.707 3.707 3.731 -0.024 RESID 19 (V): C 176.333 176.333 177.036 -0.703 RESID 19 (V): CA 65.840 65.840 65.921 -0.081 RESID 19 (V): CB 31.422 31.422 32.153 -0.731 RESID 19 (V): H 7.872 7.872 7.896 -0.024 RESID 20 (L): N 114.766 114.766 111.819 2.947 RESID 20 (L): HA 4.329 4.329 4.583 -0.254 RESID 20 (L): C 176.081 176.081 177.235 -1.154 RESID 20 (L): CA 53.508 53.508 54.114 -0.605 RESID 20 (L): CB 42.723 42.723 42.658 0.065 RESID 20 (L): H 6.604 6.604 7.313 -0.709 RESID 21 (G): N 109.076 109.076 107.333 1.743 RESID 21 (G): C 174.358 174.358 174.028 0.330 RESID 21 (G): CA 46.360 46.360 45.786 0.574 RESID 21 (G): H 7.941 7.941 7.629 0.312 RESID 22 (L): N 119.508 119.508 121.072 -1.564 RESID 22 (L): HA 4.743 4.743 4.991 -0.248 RESID 22 (L): C 174.915 174.915 174.583 0.332 RESID 22 (L): CA 52.887 52.887 52.829 0.058 RESID 22 (L): CB 46.070 46.070 45.164 0.905 RESID 22 (L): H 7.821 7.821 7.625 0.196 RESID 23 (D): N 118.798 118.798 118.459 0.339 RESID 23 (D): HA 4.662 4.662 4.729 -0.067 RESID 23 (D): C 175.124 175.124 175.747 -0.623 RESID 23 (D): CA 52.211 52.211 53.977 -1.766 RESID 23 (D): CB 43.333 43.333 42.014 1.319 RESID 23 (D): H 8.015 8.015 8.366 -0.351 RESID 24 (K): N 116.031 116.031 118.355 -2.324 RESID 24 (K): HA 2.198 2.198 3.905 -1.707 RESID 24 (K): C 175.965 175.965 175.627 0.338 RESID 24 (K): CA 57.408 57.408 58.073 -0.665 RESID 24 (K): CB 32.423 32.423 30.125 2.298 RESID 24 (K): H 7.852 7.852 8.608 -0.756 RESID 25 (N): N 114.282 114.282 117.333 -3.051 RESID 25 (N): HA 4.447 4.447 4.729 -0.282 RESID 25 (N): C 175.173 175.173 175.556 -0.383 RESID 25 (N): CA 52.944 52.944 53.370 -0.426 RESID 25 (N): CB 37.763 37.763 39.140 -1.377 RESID 25 (N): H 7.591 7.591 7.851 -0.260 RESID 26 (A): N 122.946 122.946 123.499 -0.553 RESID 26 (A): HA 4.359 4.359 4.519 -0.160 RESID 26 (A): C 177.963 177.963 177.056 0.907 RESID 26 (A): CA 52.934 52.934 51.923 1.011 RESID 26 (A): CB 20.958 20.958 19.545 1.413 RESID 26 (A): H 7.565 7.565 7.733 -0.168 RESID 27 (T): N 112.986 112.986 109.826 3.160 RESID 27 (T): HA 4.588 4.588 4.411 0.177 RESID 27 (T): C 176.027 176.027 176.145 -0.118 RESID 27 (T): CA 60.422 60.422 60.420 0.002 RESID 27 (T): CB 71.773 71.773 70.563 1.210 RESID 27 (T): H 9.054 9.054 7.969 1.085 RESID 28 (S): N 115.865 115.865 115.019 0.846 RESID 28 (S): HA 3.914 3.914 4.189 -0.275 RESID 28 (S): C 176.652 176.652 175.579 1.073 RESID 28 (S): CA 62.453 62.453 61.245 1.208 RESID 28 (S): CB 62.412 62.412 62.478 -0.066 RESID 28 (S): H 9.070 9.070 8.780 0.290 RESID 29 (D): N 120.040 120.040 121.216 -1.176 RESID 29 (D): HA 4.409 4.409 4.524 -0.115 RESID 29 (D): C 178.081 178.081 177.699 0.382 RESID 29 (D): CA 57.769 57.769 57.226 0.543 RESID 29 (D): CB 40.973 40.973 41.482 -0.509 RESID 29 (D): H 8.135 8.135 7.923 0.212 RESID 30 (D): N 120.930 120.930 119.919 1.011 RESID 30 (D): HA 4.361 4.361 4.574 -0.213 RESID 30 (D): C 179.367 179.367 178.755 0.612 RESID 30 (D): CA 57.678 57.678 56.933 0.745 RESID 30 (D): CB 40.986 40.986 41.147 -0.161 RESID 30 (D): H 7.831 7.831 7.601 0.230 RESID 31 (I): N 121.829 121.829 119.583 2.246 RESID 31 (I): HA 3.505 3.505 3.634 -0.129 RESID 31 (I): C 177.197 177.197 177.988 -0.791 RESID 31 (I): CA 65.566 65.566 65.102 0.464 RESID 31 (I): CB 38.370 38.370 37.224 1.146 RESID 31 (I): H 8.155 8.155 8.103 0.052 RESID 32 (K): N 119.499 119.499 117.951 1.548 RESID 32 (K): HA 4.061 4.061 4.233 -0.172 RESID 32 (K): C 178.954 178.954 179.392 -0.438 RESID 32 (K): CA 60.749 60.749 58.431 2.318 RESID 32 (K): CB 32.657 32.657 31.893 0.764 RESID 32 (K): H 8.134 8.134 7.829 0.305 RESID 33 (K): N 118.935 118.935 120.213 -1.278 RESID 33 (K): HA 3.958 3.958 4.176 -0.218 RESID 33 (K): C 179.631 179.631 179.269 0.362 RESID 33 (K): CA 60.008 60.008 58.734 1.274 RESID 33 (K): CB 32.760 32.760 31.719 1.041 RESID 33 (K): H 8.327 8.327 7.513 0.814 RESID 34 (S): N 115.063 115.063 114.270 0.793 RESID 34 (S): HA 4.251 4.251 4.210 0.041 RESID 34 (S): C 176.422 176.422 174.980 1.442 RESID 34 (S): CA 61.804 61.804 60.881 0.923 RESID 34 (S): CB 63.023 63.023 62.742 0.281 RESID 34 (S): H 8.188 8.188 8.286 -0.098 RESID 35 (Y): N 119.277 119.277 120.740 -1.463 RESID 35 (Y): HA 3.881 3.881 4.369 -0.488 RESID 35 (Y): C 175.618 175.618 177.418 -1.800 RESID 35 (Y): CA 61.769 61.769 60.698 1.071 RESID 35 (Y): CB 38.836 38.836 39.087 -0.251 RESID 35 (Y): H 8.477 8.477 7.436 1.041 RESID 36 (R): N 116.689 116.689 119.037 -2.348 RESID 36 (R): HA 3.441 3.441 3.463 -0.022 RESID 36 (R): C 178.782 178.782 178.370 0.412 RESID 36 (R): CA 59.563 59.563 59.978 -0.415 RESID 36 (R): CB 29.868 29.868 30.208 -0.340 RESID 36 (R): H 7.958 7.958 8.703 -0.745 RESID 37 (K): N 116.988 116.988 118.553 -1.565 RESID 37 (K): HA 3.960 3.960 4.053 -0.093 RESID 37 (K): C 179.533 179.533 178.025 1.508 RESID 37 (K): CA 59.394 59.394 58.867 0.527 RESID 37 (K): CB 32.756 32.756 32.079 0.677 RESID 37 (K): H 7.326 7.326 7.664 -0.338 RESID 38 (L): N 120.813 120.813 118.203 2.610 RESID 38 (L): HA 4.018 4.018 4.524 -0.506 RESID 38 (L): C 178.418 178.418 177.012 1.406 RESID 38 (L): CA 57.415 57.415 55.298 2.117 RESID 38 (L): CB 42.325 42.325 41.757 0.569 RESID 38 (L): H 8.283 8.283 7.350 0.933 RESID 39 (A): N 122.663 122.663 123.060 -0.397 RESID 39 (A): HA 3.888 3.888 4.174 -0.286 RESID 39 (A): C 179.307 179.307 180.061 -0.754 RESID 39 (A): CA 55.369 55.369 54.570 0.799 RESID 39 (A): CB 16.964 16.964 18.756 -1.792 RESID 39 (A): H 9.004 9.004 7.728 1.276 RESID 40 (L): N 114.589 114.589 115.843 -1.254 RESID 40 (L): HA 4.019 4.019 4.126 -0.107 RESID 40 (L): C 178.908 178.908 178.341 0.567 RESID 40 (L): CA 57.302 57.302 56.512 0.790 RESID 40 (L): CB 41.988 41.988 39.890 2.098 RESID 40 (L): H 6.909 6.909 7.763 -0.854 RESID 41 (K): N 118.184 118.184 119.530 -1.346 RESID 41 (K): HA 3.827 3.827 4.066 -0.239 RESID 41 (K): C 178.253 178.253 176.659 1.594 RESID 41 (K): CA 58.743 58.743 58.005 0.738 RESID 41 (K): CB 32.937 32.937 32.206 0.731 RESID 41 (K): H 7.172 7.172 8.351 -1.179 RESID 42 (Y): N 113.982 113.982 116.298 -2.316 RESID 42 (Y): HA 4.480 4.480 4.604 -0.124 RESID 42 (Y): C 173.188 173.188 174.743 -1.555 RESID 42 (Y): CA 58.062 58.062 58.057 0.005 RESID 42 (Y): CB 38.451 38.451 39.928 -1.477 RESID 42 (Y): H 7.749 7.749 7.726 0.023 RESID 43 (H): N 120.738 120.738 122.332 -1.594 RESID 43 (H): HA 3.554 3.554 4.311 -0.757 RESID 43 (H): CA 56.601 56.601 53.849 2.752 RESID 43 (H): CB 30.944 30.944 31.195 -0.251 RESID 43 (H): H 7.181 7.181 7.118 0.063 RESID 44 (P): HA 4.000 4.000 4.348 -0.348 RESID 44 (P): C 178.984 178.984 177.616 1.368 RESID 44 (P): CA 65.455 65.455 65.147 0.308 RESID 44 (P): CB 31.558 31.558 31.964 -0.406 RESID 45 (D): N 121.038 121.038 116.341 4.697 RESID 45 (D): HA 4.347 4.347 4.292 0.055 RESID 45 (D): C 177.804 177.804 177.428 0.376 RESID 45 (D): CA 56.514 56.514 56.310 0.204 RESID 45 (D): CB 40.045 40.045 40.508 -0.463 RESID 45 (D): H 10.495 10.495 8.195 2.300 RESID 46 (K): N 116.137 116.137 116.238 -0.101 RESID 46 (K): HA 4.339 4.339 4.299 0.040 RESID 46 (K): C 175.542 175.542 176.749 -1.207 RESID 46 (K): CA 54.818 54.818 56.870 -2.052 RESID 46 (K): CB 33.138 33.138 33.867 -0.729 RESID 46 (K): H 7.495 7.495 7.805 -0.310 RESID 47 (N): N 117.774 117.774 118.474 -0.700 RESID 47 (N): HA 5.123 5.123 5.162 -0.039 RESID 47 (N): C 171.456 171.456 172.963 -1.507 RESID 47 (N): CA 51.543 51.543 51.058 0.485 RESID 47 (N): CB 41.347 41.347 39.267 2.080 RESID 47 (N): H 7.472 7.472 7.853 -0.381 RESID 48 (P): HA 4.351 4.351 4.455 -0.104 RESID 48 (P): C 177.232 177.232 177.345 -0.113 RESID 48 (P): CA 64.044 64.044 63.876 0.168 RESID 48 (P): CB 31.559 31.559 32.239 -0.680 RESID 49 (D): N 117.650 117.650 117.581 0.069 RESID 49 (D): HA 4.381 4.381 4.296 0.085 RESID 49 (D): C 174.704 174.704 174.959 -0.255 RESID 49 (D): CA 54.508 54.508 55.228 -0.721 RESID 49 (D): CB 40.304 40.304 40.314 -0.010 RESID 49 (D): H 8.648 8.648 8.655 -0.007 RESID 50 (N): N 114.697 114.697 117.810 -3.113 RESID 50 (N): HA 5.178 5.178 5.091 0.087 RESID 50 (N): C 173.754 173.754 173.902 -0.148 RESID 50 (N): CA 50.185 50.185 50.653 -0.468 RESID 50 (N): CB 39.524 39.524 38.848 0.676 RESID 50 (N): H 7.358 7.358 7.814 -0.456 RESID 51 (P): HA 4.356 4.356 4.377 -0.021 RESID 51 (P): C 178.252 178.252 178.214 0.038 RESID 51 (P): CA 64.656 64.656 64.275 0.381 RESID 51 (P): CB 32.069 32.069 32.402 -0.333 RESID 52 (E): N 118.533 118.533 119.288 -0.755 RESID 52 (E): HA 4.184 4.184 4.074 0.110 RESID 52 (E): C 178.703 178.703 178.592 0.111 RESID 52 (E): CA 58.865 58.865 58.983 -0.117 RESID 52 (E): CB 29.198 29.198 29.066 0.132 RESID 52 (E): H 8.047 8.047 8.319 -0.272 RESID 53 (A): N 122.127 122.127 122.028 0.099 RESID 53 (A): HA 3.968 3.968 4.241 -0.273 RESID 53 (A): C 178.536 178.536 179.196 -0.660 RESID 53 (A): CA 54.971 54.971 55.246 -0.275 RESID 53 (A): CB 17.817 17.817 18.264 -0.447 RESID 53 (A): H 7.611 7.611 8.328 -0.717 RESID 54 (A): N 119.528 119.528 120.478 -0.950 RESID 54 (A): HA 4.220 4.220 4.139 0.081 RESID 54 (A): C 180.836 180.836 179.427 1.409 RESID 54 (A): CA 55.152 55.152 55.208 -0.056 RESID 54 (A): CB 17.860 17.860 18.420 -0.560 RESID 54 (A): H 7.687 7.687 7.800 -0.113 RESID 55 (D): N 120.085 120.085 118.228 1.857 RESID 55 (D): HA 4.410 4.410 4.447 -0.037 RESID 55 (D): C 178.919 178.919 178.464 0.455 RESID 55 (D): CA 57.365 57.365 57.169 0.196 RESID 55 (D): CB 40.282 40.282 40.882 -0.600 RESID 55 (D): H 7.984 7.984 7.552 0.432 RESID 56 (K): N 120.921 120.921 119.796 1.125 RESID 56 (K): HA 3.903 3.903 3.842 0.061 RESID 56 (K): C 178.810 178.810 178.788 0.022 RESID 56 (K): CA 58.376 58.376 59.203 -0.827 RESID 56 (K): CB 30.911 30.911 31.819 -0.908 RESID 56 (K): H 7.774 7.774 8.367 -0.593 RESID 57 (F): N 120.024 120.024 119.504 0.520 RESID 57 (F): HA 3.999 3.999 4.226 -0.227 RESID 57 (F): C 177.531 177.531 177.170 0.361 RESID 57 (F): CA 61.493 61.493 60.834 0.659 RESID 57 (F): CB 39.055 39.055 39.086 -0.031 RESID 57 (F): H 8.834 8.834 8.978 -0.144 RESID 58 (K): N 119.344 119.344 119.947 -0.603 RESID 58 (K): HA 3.926 3.926 3.920 0.006 RESID 58 (K): C 179.141 179.141 178.430 0.711 RESID 58 (K): CA 59.907 59.907 59.182 0.725 RESID 58 (K): CB 32.240 32.240 32.351 -0.111 RESID 58 (K): H 7.857 7.857 7.771 0.086 RESID 59 (E): N 119.706 119.706 118.941 0.765 RESID 59 (E): HA 4.046 4.046 4.120 -0.074 RESID 59 (E): C 180.089 180.089 178.933 1.156 RESID 59 (E): CA 59.400 59.400 58.894 0.506 RESID 59 (E): CB 29.879 29.879 29.576 0.303 RESID 59 (E): H 7.724 7.724 7.986 -0.262 RESID 60 (I): N 119.339 119.339 116.312 3.027 RESID 60 (I): HA 3.663 3.663 3.802 -0.139 RESID 60 (I): C 177.556 177.556 177.311 0.245 RESID 60 (I): CA 65.133 65.133 64.215 0.918 RESID 60 (I): CB 38.449 38.449 37.706 0.744 RESID 60 (I): H 8.378 8.378 8.262 0.116 RESID 61 (N): N 119.914 119.914 118.241 1.673 RESID 61 (N): HA 4.283 4.283 4.299 -0.016 RESID 61 (N): C 177.775 177.775 176.247 1.528 RESID 61 (N): CA 56.606 56.606 56.082 0.524 RESID 61 (N): CB 38.219 38.219 38.253 -0.034 RESID 61 (N): H 8.050 8.050 8.072 -0.022 RESID 62 (N): N 119.459 119.459 116.571 2.888 RESID 62 (N): HA 4.280 4.280 4.519 -0.239 RESID 62 (N): C 175.797 175.797 177.054 -1.257 RESID 62 (N): CA 56.604 56.604 56.160 0.444 RESID 62 (N): CB 38.787 38.787 38.883 -0.096 RESID 62 (N): H 8.041 8.041 7.288 0.753 RESID 63 (A): N 119.724 119.724 122.002 -2.278 RESID 63 (A): HA 3.666 3.666 3.952 -0.286 RESID 63 (A): C 178.412 178.412 178.331 0.081 RESID 63 (A): CA 55.469 55.469 54.266 1.203 RESID 63 (A): CB 18.577 18.577 18.217 0.360 RESID 63 (A): H 7.879 7.879 7.878 0.001 RESID 64 (H): N 114.572 114.572 119.793 -5.221 RESID 64 (H): HA 3.516 3.516 4.123 -0.607 RESID 64 (H): CA 60.180 60.180 59.401 0.779 RESID 64 (H): CB 29.842 29.842 29.150 0.692 RESID 64 (H): H 8.006 8.006 7.553 0.453 RESID 65 (A): N 122.304 122.304 120.002 2.302 RESID 65 (A): HA 3.478 3.478 3.949 -0.471 RESID 65 (A): C 179.614 179.614 179.311 0.303 RESID 65 (A): CA 54.927 54.927 53.747 1.180 RESID 65 (A): CB 18.014 18.014 19.518 -1.504 RESID 65 (A): H 7.955 7.955 8.468 -0.513 RESID 66 (I): N 116.608 116.608 118.268 -1.660 RESID 66 (I): HA 3.415 3.415 3.810 -0.395 RESID 66 (I): C 176.810 176.810 178.348 -1.538 RESID 66 (I): CA 63.632 63.632 63.217 0.415 RESID 66 (I): CB 37.688 37.688 36.143 1.545 RESID 66 (I): H 7.409 7.409 7.512 -0.103 RESID 67 (L): N 111.695 111.695 118.606 -6.911 RESID 67 (L): HA 3.654 3.654 4.014 -0.360 RESID 67 (L): C 177.460 177.460 178.456 -0.996 RESID 67 (L): CA 56.522 56.522 57.496 -0.974 RESID 67 (L): CB 41.923 41.923 41.375 0.548 RESID 67 (L): H 7.642 7.642 7.434 0.208 RESID 68 (T): N 103.350 103.350 110.807 -7.457 RESID 68 (T): HA 4.052 4.052 4.304 -0.252 RESID 68 (T): C 173.087 173.087 173.707 -0.620 RESID 68 (T): CA 61.460 61.460 62.594 -1.134 RESID 68 (T): CB 69.003 69.003 70.004 -1.002 RESID 68 (T): H 6.992 6.992 7.713 -0.721 RESID 69 (D): N 125.209 125.209 123.173 2.036 RESID 69 (D): HA 4.691 4.691 4.678 0.013 RESID 69 (D): C 174.971 174.971 176.162 -1.191 RESID 69 (D): CA 52.764 52.764 52.997 -0.233 RESID 69 (D): CB 42.661 42.661 42.454 0.207 RESID 69 (D): H 7.134 7.134 8.266 -1.132 RESID 70 (A): N 128.317 128.317 129.576 -1.259 RESID 70 (A): HA 3.890 3.890 4.120 -0.230 RESID 70 (A): C 179.960 179.960 178.940 1.020 RESID 70 (A): CA 55.809 55.809 54.690 1.119 RESID 70 (A): CB 18.483 18.483 18.894 -0.411 RESID 70 (A): H 8.750 8.750 8.831 -0.081 RESID 71 (T): N 113.220 113.220 116.261 -3.041 RESID 71 (T): HA 3.966 3.966 4.043 -0.076 RESID 71 (T): C 177.142 177.142 176.775 0.367 RESID 71 (T): CA 66.023 66.023 66.581 -0.558 RESID 71 (T): CB 68.397 68.397 68.659 -0.262 RESID 71 (T): H 7.955 7.955 7.865 0.090 RESID 72 (K): N 122.037 122.037 122.112 -0.075 RESID 72 (K): HA 3.855 3.855 4.101 -0.246 RESID 72 (K): C 178.334 178.334 179.080 -0.746 RESID 72 (K): CA 59.919 59.919 59.297 0.622 RESID 72 (K): CB 32.946 32.946 32.114 0.832 RESID 72 (K): H 8.253 8.253 9.170 -0.917 RESID 73 (R): N 120.463 120.463 118.922 1.541 RESID 73 (R): HA 3.639 3.639 4.174 -0.535 RESID 73 (R): C 177.355 177.355 178.864 -1.509 RESID 73 (R): CA 60.655 60.655 58.445 2.210 RESID 73 (R): CB 28.808 28.808 29.590 -0.782 RESID 73 (R): H 9.232 9.232 8.109 1.123 RESID 74 (N): N 114.968 114.968 117.201 -2.233 RESID 74 (N): HA 4.420 4.420 4.612 -0.192 RESID 74 (N): C 177.960 177.960 176.804 1.156 RESID 74 (N): CA 56.604 56.604 55.387 1.217 RESID 74 (N): CB 38.661 38.661 38.411 0.250 RESID 74 (N): H 7.537 7.537 7.818 -0.281 RESID 75 (I): N 118.531 118.531 119.621 -1.090 RESID 75 (I): HA 3.660 3.660 3.870 -0.210 RESID 75 (I): C 177.160 177.160 177.368 -0.208 RESID 75 (I): CA 65.134 65.134 62.750 2.384 RESID 75 (I): CB 38.671 38.671 38.269 0.402 RESID 75 (I): H 7.287 7.287 7.836 -0.549 RESID 76 (Y): N 122.674 122.674 122.280 0.394 RESID 76 (Y): HA 3.885 3.885 4.276 -0.391 RESID 76 (Y): C 177.613 177.613 177.343 0.270 RESID 76 (Y): CA 61.717 61.717 61.212 0.505 RESID 76 (Y): CB 39.310 39.310 38.260 1.050 RESID 76 (Y): H 8.933 8.933 8.719 0.214 RESID 77 (D): N 116.921 116.921 117.643 -0.722 RESID 77 (D): HA 4.420 4.420 4.278 0.142 RESID 77 (D): C 177.863 177.863 176.856 1.007 RESID 77 (D): CA 56.621 56.621 56.341 0.280 RESID 77 (D): CB 39.726 39.726 40.825 -1.099 RESID 77 (D): H 9.003 9.003 7.993 1.010 RESID 78 (K): N 117.429 117.429 117.751 -0.322 RESID 78 (K): HA 3.933 3.933 4.153 -0.220 RESID 78 (K): C 177.446 177.446 176.639 0.807 RESID 78 (K): CA 58.137 58.137 57.208 0.930 RESID 78 (K): CB 33.982 33.982 34.196 -0.214 RESID 78 (K): H 7.036 7.036 7.804 -0.768 RESID 79 (Y): N 115.750 115.750 119.378 -3.628 RESID 79 (Y): HA 4.659 4.659 4.748 -0.089 RESID 79 (Y): C 175.863 175.863 176.154 -0.291 RESID 79 (Y): CA 56.617 56.617 56.832 -0.215 RESID 79 (Y): CB 42.109 42.109 39.148 2.961 RESID 79 (Y): H 8.381 8.381 8.372 0.009 RESID 80 (G): N 110.036 110.036 110.362 -0.326 RESID 80 (G): C 174.776 174.776 175.457 -0.681 RESID 80 (G): CA 45.309 45.309 45.234 0.075 RESID 80 (G): H 8.256 8.256 8.546 -0.290 RESID 81 (S): N 123.218 123.218 116.267 6.951 RESID 81 (S): HA 4.238 4.238 4.453 -0.215 RESID 81 (S): C 178.239 178.239 176.582 1.657 RESID 81 (S): CA 65.413 65.413 61.386 4.027 RESID 81 (S): CB 63.134 63.134 63.066 0.068 RESID 81 (S): H 9.624 9.624 8.444 1.180 RESID 82 (L): N 123.646 123.646 120.963 2.683 RESID 82 (L): HA 4.237 4.237 4.133 0.104 RESID 82 (L): C 178.015 178.015 178.581 -0.566 RESID 82 (L): CA 58.128 58.128 58.560 -0.433 RESID 82 (L): CB 41.623 41.623 41.449 0.174 RESID 82 (L): H 9.236 9.236 8.134 1.102 RESID 83 (G): N 105.974 105.974 106.445 -0.471 RESID 83 (G): C 174.858 174.858 176.509 -1.651 RESID 83 (G): CA 47.774 47.774 47.382 0.392 RESID 83 (G): H 7.515 7.515 8.315 -0.800 RESID 84 (L): N 119.433 119.433 122.624 -3.191 RESID 84 (L): HA 4.069 4.069 4.152 -0.083 RESID 84 (L): C 179.079 179.079 178.683 0.396 RESID 84 (L): CA 57.585 57.585 57.364 0.221 RESID 84 (L): CB 41.471 41.471 41.877 -0.406 RESID 84 (L): H 7.778 7.778 8.070 -0.292 RESID 85 (Y): N 121.542 121.542 120.828 0.714 RESID 85 (Y): HA 4.232 4.232 4.114 0.118 RESID 85 (Y): C 177.459 177.459 176.720 0.739 RESID 85 (Y): CA 61.132 61.132 61.209 -0.077 RESID 85 (Y): CB 38.557 38.557 38.215 0.342 RESID 85 (Y): H 7.896 7.896 8.481 -0.585 RESID 86 (V): N 120.172 120.172 116.908 3.264 RESID 86 (V): HA 3.227 3.227 3.654 -0.427 RESID 86 (V): C 178.004 178.004 177.074 0.930 RESID 86 (V): CA 66.465 66.465 63.468 2.997 RESID 86 (V): CB 31.405 31.405 32.548 -1.143 RESID 86 (V): H 8.490 8.490 7.675 0.815 RESID 87 (A): N 121.524 121.524 122.612 -1.088 RESID 87 (A): HA 3.691 3.691 4.369 -0.678 RESID 87 (A): C 179.885 179.885 178.793 1.092 RESID 87 (A): CA 54.528 54.528 54.845 -0.317 RESID 87 (A): CB 18.190 18.190 19.064 -0.873 RESID 87 (A): H 8.338 8.338 8.331 0.007 RESID 88 (E): N 117.850 117.850 118.154 -0.304 RESID 88 (E): HA 3.859 3.859 4.105 -0.246 RESID 88 (E): C 178.059 178.059 178.622 -0.563 RESID 88 (E): CA 58.750 58.750 58.653 0.097 RESID 88 (E): CB 29.509 29.509 29.298 0.211 RESID 88 (E): H 7.794 7.794 8.579 -0.785 RESID 89 (Q): N 116.020 116.020 117.469 -1.449 RESID 89 (Q): HA 3.661 3.661 4.061 -0.400 RESID 89 (Q): C 177.587 177.587 176.846 0.741 RESID 89 (Q): CA 57.104 57.104 57.736 -0.631 RESID 89 (Q): CB 28.684 28.684 29.064 -0.380 RESID 89 (Q): H 7.708 7.708 7.782 -0.074 RESID 90 (F): N 114.406 114.406 116.358 -1.952 RESID 90 (F): HA 4.703 4.703 4.633 0.070 RESID 90 (F): C 176.259 176.259 175.613 0.646 RESID 90 (F): CA 57.368 57.368 59.060 -1.692 RESID 90 (F): CB 40.165 40.165 41.008 -0.842 RESID 90 (F): H 8.227 8.227 8.088 0.139 RESID 91 (G): N 111.190 111.190 108.003 3.187 RESID 91 (G): C 175.285 175.285 174.140 1.145 RESID 91 (G): CA 45.021 45.021 44.718 0.304 RESID 91 (G): H 7.630 7.630 7.566 0.064 RESID 92 (E): N 123.544 123.544 125.835 -2.291 RESID 92 (E): HA 3.807 3.807 4.243 -0.436 RESID 92 (E): C 177.916 177.916 177.579 0.337 RESID 92 (E): CA 59.398 59.398 59.594 -0.196 RESID 92 (E): CB 29.534 29.534 29.973 -0.439 RESID 92 (E): H 8.799 8.799 8.806 -0.007 RESID 93 (E): N 118.412 118.412 116.391 2.021 RESID 93 (E): HA 4.185 4.185 4.135 0.050 RESID 93 (E): C 176.779 176.779 177.669 -0.890 RESID 93 (E): CA 57.821 57.821 58.827 -1.006 RESID 93 (E): CB 28.796 28.796 29.112 -0.316 RESID 93 (E): H 9.413 9.413 8.796 0.617 RESID 94 (N): N 116.594 116.594 115.850 0.744 RESID 94 (N): HA 4.915 4.915 4.783 0.132 RESID 94 (N): C 175.691 175.691 177.226 -1.535 RESID 94 (N): CA 53.301 53.301 54.835 -1.534 RESID 94 (N): CB 39.786 39.786 40.276 -0.490 RESID 94 (N): H 7.826 7.826 8.001 -0.175 RESID 95 (V): N 120.021 120.021 116.587 3.434 RESID 95 (V): HA 3.681 3.681 4.274 -0.593 RESID 95 (V): C 176.290 176.290 177.339 -1.049 RESID 95 (V): CA 65.581 65.581 64.879 0.702 RESID 95 (V): CB 32.012 32.012 32.088 -0.076 RESID 95 (V): H 7.375 7.375 8.443 -1.068 RESID 96 (N): N 116.386 116.386 118.607 -2.221 RESID 96 (N): HA 4.437 4.437 4.611 -0.174 RESID 96 (N): C 176.755 176.755 176.717 0.038 RESID 96 (N): CA 55.782 55.782 56.376 -0.594 RESID 96 (N): CB 38.094 38.094 38.281 -0.187 RESID 96 (N): H 8.336 8.336 8.023 0.313 RESID 97 (T): N 111.167 111.167 111.730 -0.563 RESID 97 (T): HA 3.978 3.978 4.213 -0.235 RESID 97 (T): C 174.623 174.623 174.953 -0.330 RESID 97 (T): CA 63.526 63.526 64.311 -0.785 RESID 97 (T): CB 69.072 69.072 69.039 0.033 RESID 97 (T): H 7.561 7.561 7.676 -0.115 RESID 98 (Y): N 120.595 120.595 120.075 0.520 RESID 98 (Y): HA 3.959 3.959 4.440 -0.481 RESID 98 (Y): C 175.446 175.446 175.296 0.150 RESID 98 (Y): CA 59.747 59.747 59.770 -0.023 RESID 98 (Y): CB 39.033 39.033 39.992 -0.959 RESID 98 (Y): H 7.493 7.493 7.764 -0.271 RESID 99 (F): N 117.597 117.597 117.332 0.265 RESID 99 (F): HA 4.467 4.467 4.403 0.064 RESID 99 (F): C 174.617 174.617 175.656 -1.039 RESID 99 (F): CA 58.158 58.158 58.572 -0.414 RESID 99 (F): CB 40.378 40.378 39.458 0.920 RESID 99 (F): H 7.391 7.391 7.977 -0.586 N HA C CA CB H RESID 2 (A): 2.915 -0.199 0.004 0.681 -0.073 0.400 RESID 3 (D): -2.402 -0.299 -0.020 0.522 -1.988 -0.318 RESID 4 (Q): 1.252 -0.228 -1.532 -1.591 -0.727 -0.290 RESID 5 (R): 1.427 0.038 0.106 -1.125 -0.302 0.484 RESID 6 (Q): 6.117 0.121 0.768 -0.498 0.463 -0.456 RESID 7 (R): -1.070 0.129 -0.123 -2.224 0.721 -0.575 RESID 8 (S): 2.617 0.067 -0.883 -1.707 2.296 0.751 RESID 12 (S): -2.266 -0.265 -0.210 -0.032 0.040 -0.235 RESID 13 (G): 7.387 ----- -2.301 0.594 ----- 2.199 RESID 14 (E): -5.810 0.242 1.750 -1.355 5.208 0.104 RESID 15 (S): 7.581 -0.151 2.316 6.058 -1.561 2.374 RESID 16 (L): 0.756 -0.017 0.566 -0.898 -0.368 1.080 RESID 17 (Y): 1.471 -0.902 1.202 2.953 -0.305 -1.337 RESID 18 (H): -1.137 0.245 ----- -0.415 -2.693 0.480 RESID 19 (V): 3.710 -0.024 -0.703 -0.081 -0.731 -0.024 RESID 20 (L): 2.947 -0.254 -1.154 -0.605 0.065 -0.709 RESID 21 (G): 1.743 ----- 0.330 0.574 ----- 0.312 RESID 22 (L): -1.564 -0.248 0.332 0.058 0.905 0.196 RESID 23 (D): 0.339 -0.067 -0.623 -1.766 1.319 -0.351 RESID 24 (K): -2.324 -1.707 0.338 -0.665 2.298 -0.756 RESID 25 (N): -3.051 -0.282 -0.383 -0.426 -1.377 -0.260 RESID 26 (A): -0.553 -0.160 0.907 1.011 1.413 -0.168 RESID 27 (T): 3.160 0.177 -0.118 0.002 1.210 1.085 RESID 28 (S): 0.846 -0.275 1.073 1.208 -0.066 0.290 RESID 29 (D): -1.176 -0.115 0.382 0.543 -0.509 0.212 RESID 30 (D): 1.011 -0.213 0.612 0.745 -0.161 0.230 RESID 31 (I): 2.246 -0.129 -0.791 0.464 1.146 0.052 RESID 32 (K): 1.548 -0.172 -0.438 2.318 0.764 0.305 RESID 33 (K): -1.278 -0.218 0.362 1.274 1.041 0.814 RESID 34 (S): 0.793 0.041 1.442 0.923 0.281 -0.098 RESID 35 (Y): -1.463 -0.488 -1.800 1.071 -0.251 1.041 RESID 36 (R): -2.348 -0.022 0.412 -0.415 -0.340 -0.745 RESID 37 (K): -1.565 -0.093 1.508 0.527 0.677 -0.338 RESID 38 (L): 2.610 -0.506 1.406 2.117 0.569 0.933 RESID 39 (A): -0.397 -0.286 -0.754 0.799 -1.792 1.276 RESID 40 (L): -1.254 -0.107 0.567 0.790 2.098 -0.854 RESID 41 (K): -1.346 -0.239 1.594 0.738 0.731 -1.179 RESID 42 (Y): -2.316 -0.124 -1.555 0.005 -1.477 0.023 RESID 43 (H): -1.594 -0.757 ----- 2.752 -0.251 0.063 RESID 44 (P): ----- -0.348 1.368 0.308 -0.406 ----- RESID 45 (D): 4.697 0.055 0.376 0.204 -0.463 2.300 RESID 46 (K): -0.101 0.040 -1.207 -2.052 -0.729 -0.310 RESID 47 (N): -0.700 -0.039 -1.507 0.485 2.080 -0.381 RESID 48 (P): ----- -0.104 -0.113 0.168 -0.680 ----- RESID 49 (D): 0.069 0.085 -0.255 -0.721 -0.010 -0.007 RESID 50 (N): -3.113 0.087 -0.148 -0.468 0.676 -0.456 RESID 51 (P): ----- -0.021 0.038 0.381 -0.333 ----- RESID 52 (E): -0.755 0.110 0.111 -0.117 0.132 -0.272 RESID 53 (A): 0.099 -0.273 -0.660 -0.275 -0.447 -0.717 RESID 54 (A): -0.950 0.081 1.409 -0.056 -0.560 -0.113 RESID 55 (D): 1.857 -0.037 0.455 0.196 -0.600 0.432 RESID 56 (K): 1.125 0.061 0.022 -0.827 -0.908 -0.593 RESID 57 (F): 0.520 -0.227 0.361 0.659 -0.031 -0.144 RESID 58 (K): -0.603 0.006 0.711 0.725 -0.111 0.086 RESID 59 (E): 0.765 -0.074 1.156 0.506 0.303 -0.262 RESID 60 (I): 3.027 -0.139 0.245 0.918 0.744 0.116 RESID 61 (N): 1.673 -0.016 1.528 0.524 -0.034 -0.022 RESID 62 (N): 2.888 -0.239 -1.257 0.444 -0.096 0.753 RESID 63 (A): -2.278 -0.286 0.081 1.203 0.360 0.001 RESID 64 (H): -5.221 -0.607 ----- 0.779 0.692 0.453 RESID 65 (A): 2.302 -0.471 0.303 1.180 -1.504 -0.513 RESID 66 (I): -1.660 -0.395 -1.538 0.415 1.545 -0.103 RESID 67 (L): -6.911 -0.360 -0.996 -0.974 0.548 0.208 RESID 68 (T): -7.457 -0.252 -0.620 -1.134 -1.002 -0.721 RESID 69 (D): 2.036 0.013 -1.191 -0.233 0.207 -1.132 RESID 70 (A): -1.259 -0.230 1.020 1.119 -0.411 -0.081 RESID 71 (T): -3.041 -0.076 0.367 -0.558 -0.262 0.090 RESID 72 (K): -0.075 -0.246 -0.746 0.622 0.832 -0.917 RESID 73 (R): 1.541 -0.535 -1.509 2.210 -0.782 1.123 RESID 74 (N): -2.233 -0.192 1.156 1.217 0.250 -0.281 RESID 75 (I): -1.090 -0.210 -0.208 2.384 0.402 -0.549 RESID 76 (Y): 0.394 -0.391 0.270 0.505 1.050 0.214 RESID 77 (D): -0.722 0.142 1.007 0.280 -1.099 1.010 RESID 78 (K): -0.322 -0.220 0.807 0.930 -0.214 -0.768 RESID 79 (Y): -3.628 -0.089 -0.291 -0.215 2.961 0.009 RESID 80 (G): -0.326 ----- -0.681 0.075 ----- -0.290 RESID 81 (S): 6.951 -0.215 1.657 4.027 0.068 1.180 RESID 82 (L): 2.683 0.104 -0.566 -0.433 0.174 1.102 RESID 83 (G): -0.471 ----- -1.651 0.392 ----- -0.800 RESID 84 (L): -3.191 -0.083 0.396 0.221 -0.406 -0.292 RESID 85 (Y): 0.714 0.118 0.739 -0.077 0.342 -0.585 RESID 86 (V): 3.264 -0.427 0.930 2.997 -1.143 0.815 RESID 87 (A): -1.088 -0.678 1.092 -0.317 -0.873 0.007 RESID 88 (E): -0.304 -0.246 -0.563 0.097 0.211 -0.785 RESID 89 (Q): -1.449 -0.400 0.741 -0.631 -0.380 -0.074 RESID 90 (F): -1.952 0.070 0.646 -1.692 -0.842 0.139 RESID 91 (G): 3.187 ----- 1.145 0.304 ----- 0.064 RESID 92 (E): -2.291 -0.436 0.337 -0.196 -0.439 -0.007 RESID 93 (E): 2.021 0.050 -0.890 -1.006 -0.316 0.617 RESID 94 (N): 0.744 0.132 -1.535 -1.534 -0.490 -0.175 RESID 95 (V): 3.434 -0.593 -1.049 0.702 -0.076 -1.068 RESID 96 (N): -2.221 -0.174 0.038 -0.594 -0.187 0.313 RESID 97 (T): -0.563 -0.235 -0.330 -0.785 0.033 -0.115 RESID 98 (Y): 0.520 -0.481 0.150 -0.023 -0.959 -0.271 RESID 99 (F): 0.265 0.064 -1.039 -0.414 0.920 -0.586 DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 92 Average Difference: -0.091 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 101 Average Difference: 0.188 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 93 Average Difference: -0.017 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 96 Average Difference: -0.293 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 91 Average Difference: -0.047 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 92 Average Difference: -0.040 +/- 0.714 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.828 -0.798 RESID 1 (M): C 172.238 172.238 175.064 -2.826 RESID 1 (M): CA 55.003 55.003 55.015 -0.012 RESID 1 (M): CB 32.969 32.969 33.351 -0.382 RESID 2 (A): N 126.897 126.897 124.087 2.810 RESID 2 (A): HA 4.299 4.299 4.281 0.018 RESID 2 (A): C 176.894 176.894 176.226 0.668 RESID 2 (A): CA 52.535 52.535 51.295 1.240 RESID 2 (A): CB 19.138 19.138 19.384 -0.246 RESID 2 (A): H 8.666 8.666 7.819 0.847 RESID 3 (D): N 120.071 120.071 118.058 2.013 RESID 3 (D): HA 4.468 4.468 4.478 -0.010 RESID 3 (D): C 176.349 176.349 176.688 -0.339 RESID 3 (D): CA 54.251 54.251 54.590 -0.339 RESID 3 (D): CB 41.147 41.147 41.077 0.070 RESID 3 (D): H 8.330 8.330 8.334 -0.004 RESID 4 (Q): N 120.940 120.940 121.702 -0.762 RESID 4 (Q): HA 4.230 4.230 4.303 -0.073 RESID 4 (Q): C 176.109 176.109 176.538 -0.429 RESID 4 (Q): CA 56.053 56.053 57.046 -0.993 RESID 4 (Q): CB 29.217 29.217 28.509 0.708 RESID 4 (Q): H 8.341 8.341 8.564 -0.223 RESID 5 (R): N 121.419 121.419 118.529 2.890 RESID 5 (R): HA 4.199 4.199 4.241 -0.042 RESID 5 (R): C 176.414 176.414 175.881 0.533 RESID 5 (R): CA 56.460 56.460 55.426 1.034 RESID 5 (R): CB 30.536 30.536 29.095 1.442 RESID 5 (R): H 8.298 8.298 8.090 0.208 RESID 6 (Q): N 120.823 120.823 114.897 5.926 RESID 6 (Q): HA 4.142 4.142 4.150 -0.008 RESID 6 (Q): C 175.835 175.835 175.287 0.548 RESID 6 (Q): CA 56.027 56.027 56.948 -0.921 RESID 6 (Q): CB 28.991 28.991 28.560 0.431 RESID 6 (Q): H 8.288 8.288 7.476 0.812 RESID 7 (R): N 121.497 121.497 121.426 0.071 RESID 7 (R): HA 4.239 4.239 4.467 -0.228 RESID 7 (R): C 176.109 176.109 175.748 0.361 RESID 7 (R): CA 56.075 56.075 56.183 -0.108 RESID 7 (R): CB 30.913 30.913 31.225 -0.312 RESID 7 (R): H 8.127 8.127 8.540 -0.413 RESID 8 (S): N 117.424 117.424 115.903 1.521 RESID 8 (S): HA 4.457 4.457 4.615 -0.158 RESID 8 (S): C 173.743 173.743 174.131 -0.388 RESID 8 (S): CA 57.277 57.277 58.417 -1.140 RESID 8 (S): CB 65.869 65.869 63.567 2.302 RESID 8 (S): H 8.701 8.701 8.058 0.643 RESID 12 (S): N 118.043 118.043 118.465 -0.422 RESID 12 (S): HA 4.415 4.415 4.838 -0.423 RESID 12 (S): C 175.451 175.451 175.758 -0.307 RESID 12 (S): CA 58.897 58.897 58.052 0.845 RESID 12 (S): CB 65.004 65.004 63.965 1.039 RESID 12 (S): H 8.114 8.114 8.152 -0.038 RESID 13 (G): N 119.209 119.209 110.757 8.452 RESID 13 (G): C 173.208 173.208 175.449 -2.241 RESID 13 (G): CA 47.220 47.220 46.270 0.950 RESID 13 (G): H 11.145 11.145 8.911 2.234 RESID 14 (E): N 114.736 114.736 119.335 -4.599 RESID 14 (E): HA 4.706 4.706 4.447 0.259 RESID 14 (E): C 179.762 179.762 177.586 2.176 RESID 14 (E): CA 56.887 56.887 58.232 -1.345 RESID 14 (E): CB 33.808 33.808 29.047 4.761 RESID 14 (E): H 8.819 8.819 8.697 0.122 RESID 15 (S): N 121.815 121.815 113.577 8.238 RESID 15 (S): HA 3.996 3.996 4.274 -0.278 RESID 15 (S): C 177.835 177.835 175.694 2.141 RESID 15 (S): CA 64.134 64.134 58.113 6.021 RESID 15 (S): CB 61.933 61.933 63.364 -1.431 RESID 15 (S): H 9.877 9.877 7.465 2.412 RESID 16 (L): N 122.781 122.781 122.407 0.374 RESID 16 (L): HA 3.918 3.918 3.916 0.002 RESID 16 (L): C 178.520 178.520 178.172 0.348 RESID 16 (L): CA 57.487 57.487 58.473 -0.986 RESID 16 (L): CB 41.022 41.022 41.466 -0.444 RESID 16 (L): H 9.039 9.039 7.655 1.384 RESID 17 (Y): N 113.879 113.879 112.872 1.007 RESID 17 (Y): HA 3.692 3.692 4.634 -0.942 RESID 17 (Y): C 179.459 179.459 178.326 1.133 RESID 17 (Y): CA 62.280 62.280 59.502 2.778 RESID 17 (Y): CB 37.124 37.124 37.307 -0.183 RESID 17 (Y): H 6.659 6.659 8.089 -1.430 RESID 18 (H): N 117.389 117.389 117.343 0.046 RESID 18 (H): HA 4.602 4.602 4.338 0.264 RESID 18 (H): CA 58.136 58.136 57.575 0.562 RESID 18 (H): CB 28.081 28.081 30.208 -2.127 RESID 18 (H): H 7.925 7.925 7.562 0.363 RESID 19 (V): N 121.341 121.341 119.236 2.105 RESID 19 (V): HA 3.707 3.707 3.574 0.133 RESID 19 (V): C 176.333 176.333 177.018 -0.685 RESID 19 (V): CA 65.840 65.840 65.719 0.120 RESID 19 (V): CB 31.422 31.422 32.309 -0.887 RESID 19 (V): H 7.872 7.872 8.056 -0.184 RESID 20 (L): N 114.766 114.766 112.473 2.293 RESID 20 (L): HA 4.329 4.329 4.711 -0.382 RESID 20 (L): C 176.081 176.081 177.389 -1.308 RESID 20 (L): CA 53.508 53.508 54.377 -0.869 RESID 20 (L): CB 42.723 42.723 42.867 -0.144 RESID 20 (L): H 6.604 6.604 7.400 -0.796 RESID 21 (G): N 109.076 109.076 108.884 0.192 RESID 21 (G): C 174.358 174.358 173.629 0.729 RESID 21 (G): CA 46.360 46.360 45.216 1.144 RESID 21 (G): H 7.941 7.941 7.934 0.007 RESID 22 (L): N 119.508 119.508 120.963 -1.455 RESID 22 (L): HA 4.743 4.743 4.699 0.044 RESID 22 (L): C 174.915 174.915 174.065 0.850 RESID 22 (L): CA 52.887 52.887 54.662 -1.775 RESID 22 (L): CB 46.070 46.070 45.470 0.600 RESID 22 (L): H 7.821 7.821 7.845 -0.024 RESID 23 (D): N 118.798 118.798 120.039 -1.241 RESID 23 (D): HA 4.662 4.662 4.813 -0.151 RESID 23 (D): C 175.124 175.124 176.165 -1.041 RESID 23 (D): CA 52.211 52.211 53.979 -1.768 RESID 23 (D): CB 43.333 43.333 42.342 0.991 RESID 23 (D): H 8.015 8.015 8.513 -0.498 RESID 24 (K): N 116.031 116.031 120.896 -4.865 RESID 24 (K): HA 2.198 2.198 3.926 -1.728 RESID 24 (K): C 175.965 175.965 175.416 0.549 RESID 24 (K): CA 57.408 57.408 58.063 -0.655 RESID 24 (K): CB 32.423 32.423 29.707 2.716 RESID 24 (K): H 7.852 7.852 8.678 -0.826 RESID 25 (N): N 114.282 114.282 117.687 -3.405 RESID 25 (N): HA 4.447 4.447 4.684 -0.237 RESID 25 (N): C 175.173 175.173 175.419 -0.246 RESID 25 (N): CA 52.944 52.944 53.834 -0.890 RESID 25 (N): CB 37.763 37.763 39.215 -1.452 RESID 25 (N): H 7.591 7.591 8.363 -0.772 RESID 26 (A): N 122.946 122.946 122.961 -0.015 RESID 26 (A): HA 4.359 4.359 4.338 0.021 RESID 26 (A): C 177.963 177.963 177.089 0.874 RESID 26 (A): CA 52.934 52.934 51.853 1.081 RESID 26 (A): CB 20.958 20.958 20.109 0.849 RESID 26 (A): H 7.565 7.565 7.536 0.029 RESID 27 (T): N 112.986 112.986 112.164 0.822 RESID 27 (T): HA 4.588 4.588 4.229 0.359 RESID 27 (T): C 176.027 176.027 176.036 -0.009 RESID 27 (T): CA 60.422 60.422 61.170 -0.749 RESID 27 (T): CB 71.773 71.773 69.912 1.861 RESID 27 (T): H 9.054 9.054 8.365 0.689 RESID 28 (S): N 115.865 115.865 115.916 -0.051 RESID 28 (S): HA 3.914 3.914 4.019 -0.105 RESID 28 (S): C 176.652 176.652 176.367 0.285 RESID 28 (S): CA 62.453 62.453 62.336 0.117 RESID 28 (S): CB 62.412 62.412 62.747 -0.335 RESID 28 (S): H 9.070 9.070 8.833 0.237 RESID 29 (D): N 120.040 120.040 121.241 -1.201 RESID 29 (D): HA 4.409 4.409 4.373 0.036 RESID 29 (D): C 178.081 178.081 178.144 -0.063 RESID 29 (D): CA 57.769 57.769 57.451 0.318 RESID 29 (D): CB 40.973 40.973 40.801 0.172 RESID 29 (D): H 8.135 8.135 7.728 0.407 RESID 30 (D): N 120.930 120.930 119.619 1.311 RESID 30 (D): HA 4.361 4.361 4.468 -0.107 RESID 30 (D): C 179.367 179.367 179.014 0.353 RESID 30 (D): CA 57.678 57.678 57.589 0.090 RESID 30 (D): CB 40.986 40.986 41.062 -0.076 RESID 30 (D): H 7.831 7.831 7.623 0.208 RESID 31 (I): N 121.829 121.829 121.258 0.571 RESID 31 (I): HA 3.505 3.505 3.598 -0.093 RESID 31 (I): C 177.197 177.197 178.108 -0.911 RESID 31 (I): CA 65.566 65.566 65.324 0.242 RESID 31 (I): CB 38.370 38.370 37.789 0.580 RESID 31 (I): H 8.155 8.155 7.888 0.267 RESID 32 (K): N 119.499 119.499 119.345 0.154 RESID 32 (K): HA 4.061 4.061 4.014 0.047 RESID 32 (K): C 178.954 178.954 179.560 -0.606 RESID 32 (K): CA 60.749 60.749 58.525 2.224 RESID 32 (K): CB 32.657 32.657 31.722 0.935 RESID 32 (K): H 8.134 8.134 8.321 -0.187 RESID 33 (K): N 118.935 118.935 119.276 -0.341 RESID 33 (K): HA 3.958 3.958 4.245 -0.287 RESID 33 (K): C 179.631 179.631 179.229 0.402 RESID 33 (K): CA 60.008 60.008 58.034 1.974 RESID 33 (K): CB 32.760 32.760 31.776 0.984 RESID 33 (K): H 8.327 8.327 7.768 0.559 RESID 34 (S): N 115.063 115.063 114.974 0.089 RESID 34 (S): HA 4.251 4.251 4.190 0.061 RESID 34 (S): C 176.422 176.422 174.974 1.448 RESID 34 (S): CA 61.804 61.804 61.057 0.747 RESID 34 (S): CB 63.023 63.023 62.732 0.291 RESID 34 (S): H 8.188 8.188 8.323 -0.135 RESID 35 (Y): N 119.277 119.277 120.654 -1.377 RESID 35 (Y): HA 3.881 3.881 4.347 -0.466 RESID 35 (Y): C 175.618 175.618 177.493 -1.875 RESID 35 (Y): CA 61.769 61.769 60.941 0.828 RESID 35 (Y): CB 38.836 38.836 38.959 -0.123 RESID 35 (Y): H 8.477 8.477 7.560 0.917 RESID 36 (R): N 116.689 116.689 118.852 -2.163 RESID 36 (R): HA 3.441 3.441 3.355 0.086 RESID 36 (R): C 178.782 178.782 178.318 0.464 RESID 36 (R): CA 59.563 59.563 59.791 -0.228 RESID 36 (R): CB 29.868 29.868 30.170 -0.302 RESID 36 (R): H 7.958 7.958 8.106 -0.148 RESID 37 (K): N 116.988 116.988 118.887 -1.899 RESID 37 (K): HA 3.960 3.960 4.038 -0.078 RESID 37 (K): C 179.533 179.533 178.070 1.463 RESID 37 (K): CA 59.394 59.394 58.929 0.465 RESID 37 (K): CB 32.756 32.756 32.064 0.692 RESID 37 (K): H 7.326 7.326 7.696 -0.370 RESID 38 (L): N 120.813 120.813 119.034 1.779 RESID 38 (L): HA 4.018 4.018 4.499 -0.481 RESID 38 (L): C 178.418 178.418 177.641 0.777 RESID 38 (L): CA 57.415 57.415 55.888 1.527 RESID 38 (L): CB 42.325 42.325 41.981 0.344 RESID 38 (L): H 8.283 8.283 7.309 0.974 RESID 39 (A): N 122.663 122.663 123.816 -1.153 RESID 39 (A): HA 3.888 3.888 4.096 -0.208 RESID 39 (A): C 179.307 179.307 180.009 -0.702 RESID 39 (A): CA 55.369 55.369 55.008 0.361 RESID 39 (A): CB 16.964 16.964 18.303 -1.339 RESID 39 (A): H 9.004 9.004 8.035 0.969 RESID 40 (L): N 114.589 114.589 115.883 -1.294 RESID 40 (L): HA 4.019 4.019 4.078 -0.059 RESID 40 (L): C 178.908 178.908 178.686 0.222 RESID 40 (L): CA 57.302 57.302 56.513 0.789 RESID 40 (L): CB 41.988 41.988 39.747 2.241 RESID 40 (L): H 6.909 6.909 7.731 -0.822 RESID 41 (K): N 118.184 118.184 119.902 -1.718 RESID 41 (K): HA 3.827 3.827 4.057 -0.230 RESID 41 (K): C 178.253 178.253 176.710 1.543 RESID 41 (K): CA 58.743 58.743 58.212 0.531 RESID 41 (K): CB 32.937 32.937 32.270 0.667 RESID 41 (K): H 7.172 7.172 8.267 -1.095 RESID 42 (Y): N 113.982 113.982 115.452 -1.470 RESID 42 (Y): HA 4.480 4.480 4.563 -0.083 RESID 42 (Y): C 173.188 173.188 174.820 -1.632 RESID 42 (Y): CA 58.062 58.062 57.640 0.422 RESID 42 (Y): CB 38.451 38.451 39.029 -0.578 RESID 42 (Y): H 7.749 7.749 7.692 0.057 RESID 43 (H): N 120.738 120.738 122.612 -1.874 RESID 43 (H): HA 3.554 3.554 4.204 -0.650 RESID 43 (H): CA 56.601 56.601 54.076 2.525 RESID 43 (H): CB 30.944 30.944 31.121 -0.177 RESID 43 (H): H 7.181 7.181 7.235 -0.054 RESID 44 (P): HA 4.000 4.000 4.333 -0.333 RESID 44 (P): C 178.984 178.984 177.148 1.836 RESID 44 (P): CA 65.455 65.455 65.053 0.402 RESID 44 (P): CB 31.558 31.558 31.772 -0.214 RESID 45 (D): N 121.038 121.038 116.412 4.626 RESID 45 (D): HA 4.347 4.347 4.235 0.112 RESID 45 (D): C 177.804 177.804 177.204 0.600 RESID 45 (D): CA 56.514 56.514 56.226 0.288 RESID 45 (D): CB 40.045 40.045 40.459 -0.414 RESID 45 (D): H 10.495 10.495 8.102 2.393 RESID 46 (K): N 116.137 116.137 115.804 0.333 RESID 46 (K): HA 4.339 4.339 4.324 0.015 RESID 46 (K): C 175.542 175.542 176.859 -1.317 RESID 46 (K): CA 54.818 54.818 56.725 -1.907 RESID 46 (K): CB 33.138 33.138 33.803 -0.665 RESID 46 (K): H 7.495 7.495 7.913 -0.418 RESID 47 (N): N 117.774 117.774 118.561 -0.787 RESID 47 (N): HA 5.123 5.123 5.160 -0.037 RESID 47 (N): C 171.456 171.456 172.967 -1.511 RESID 47 (N): CA 51.543 51.543 51.066 0.476 RESID 47 (N): CB 41.347 41.347 39.209 2.138 RESID 47 (N): H 7.472 7.472 7.535 -0.063 RESID 48 (P): HA 4.351 4.351 4.478 -0.127 RESID 48 (P): C 177.232 177.232 177.230 0.002 RESID 48 (P): CA 64.044 64.044 63.670 0.374 RESID 48 (P): CB 31.559 31.559 32.214 -0.655 RESID 49 (D): N 117.650 117.650 118.380 -0.730 RESID 49 (D): HA 4.381 4.381 4.249 0.132 RESID 49 (D): C 174.704 174.704 174.966 -0.262 RESID 49 (D): CA 54.508 54.508 55.183 -0.675 RESID 49 (D): CB 40.304 40.304 40.194 0.110 RESID 49 (D): H 8.648 8.648 8.612 0.036 RESID 50 (N): N 114.697 114.697 117.169 -2.472 RESID 50 (N): HA 5.178 5.178 5.083 0.095 RESID 50 (N): C 173.754 173.754 173.825 -0.071 RESID 50 (N): CA 50.185 50.185 50.905 -0.720 RESID 50 (N): CB 39.524 39.524 38.873 0.651 RESID 50 (N): H 7.358 7.358 7.940 -0.582 RESID 51 (P): HA 4.356 4.356 4.371 -0.015 RESID 51 (P): C 178.252 178.252 178.342 -0.090 RESID 51 (P): CA 64.656 64.656 64.444 0.212 RESID 51 (P): CB 32.069 32.069 32.265 -0.196 RESID 52 (E): N 118.533 118.533 119.650 -1.117 RESID 52 (E): HA 4.184 4.184 4.040 0.144 RESID 52 (E): C 178.703 178.703 178.605 0.098 RESID 52 (E): CA 58.865 58.865 59.392 -0.527 RESID 52 (E): CB 29.198 29.198 29.046 0.152 RESID 52 (E): H 8.047 8.047 8.275 -0.228 RESID 53 (A): N 122.127 122.127 122.006 0.121 RESID 53 (A): HA 3.968 3.968 4.268 -0.300 RESID 53 (A): C 178.536 178.536 179.613 -1.077 RESID 53 (A): CA 54.971 54.971 55.145 -0.174 RESID 53 (A): CB 17.817 17.817 18.115 -0.298 RESID 53 (A): H 7.611 7.611 8.673 -1.062 RESID 54 (A): N 119.528 119.528 121.167 -1.639 RESID 54 (A): HA 4.220 4.220 4.028 0.192 RESID 54 (A): C 180.836 180.836 179.195 1.641 RESID 54 (A): CA 55.152 55.152 55.371 -0.219 RESID 54 (A): CB 17.860 17.860 18.220 -0.360 RESID 54 (A): H 7.687 7.687 7.649 0.038 RESID 55 (D): N 120.085 120.085 118.639 1.446 RESID 55 (D): HA 4.410 4.410 4.389 0.021 RESID 55 (D): C 178.919 178.919 178.627 0.292 RESID 55 (D): CA 57.365 57.365 57.473 -0.108 RESID 55 (D): CB 40.282 40.282 40.944 -0.661 RESID 55 (D): H 7.984 7.984 7.913 0.071 RESID 56 (K): N 120.921 120.921 119.566 1.355 RESID 56 (K): HA 3.903 3.903 3.829 0.074 RESID 56 (K): C 178.810 178.810 178.705 0.105 RESID 56 (K): CA 58.376 58.376 58.971 -0.595 RESID 56 (K): CB 30.911 30.911 31.775 -0.864 RESID 56 (K): H 7.774 7.774 8.369 -0.595 RESID 57 (F): N 120.024 120.024 119.446 0.578 RESID 57 (F): HA 3.999 3.999 4.212 -0.213 RESID 57 (F): C 177.531 177.531 177.392 0.139 RESID 57 (F): CA 61.493 61.493 60.959 0.534 RESID 57 (F): CB 39.055 39.055 39.133 -0.078 RESID 57 (F): H 8.834 8.834 8.857 -0.023 RESID 58 (K): N 119.344 119.344 120.310 -0.966 RESID 58 (K): HA 3.926 3.926 3.905 0.021 RESID 58 (K): C 179.141 179.141 178.125 1.016 RESID 58 (K): CA 59.907 59.907 59.222 0.685 RESID 58 (K): CB 32.240 32.240 32.495 -0.254 RESID 58 (K): H 7.857 7.857 7.921 -0.064 RESID 59 (E): N 119.706 119.706 119.264 0.442 RESID 59 (E): HA 4.046 4.046 4.082 -0.036 RESID 59 (E): C 180.089 180.089 179.039 1.050 RESID 59 (E): CA 59.400 59.400 58.924 0.476 RESID 59 (E): CB 29.879 29.879 29.434 0.445 RESID 59 (E): H 7.724 7.724 8.058 -0.334 RESID 60 (I): N 119.339 119.339 115.136 4.203 RESID 60 (I): HA 3.663 3.663 3.834 -0.171 RESID 60 (I): C 177.556 177.556 177.189 0.367 RESID 60 (I): CA 65.133 65.133 63.936 1.197 RESID 60 (I): CB 38.449 38.449 37.746 0.703 RESID 60 (I): H 8.378 8.378 8.413 -0.035 RESID 61 (N): N 119.914 119.914 118.291 1.623 RESID 61 (N): HA 4.283 4.283 4.431 -0.148 RESID 61 (N): C 177.775 177.775 176.306 1.469 RESID 61 (N): CA 56.606 56.606 55.726 0.880 RESID 61 (N): CB 38.219 38.219 38.355 -0.136 RESID 61 (N): H 8.050 8.050 7.715 0.335 RESID 62 (N): N 119.459 119.459 116.241 3.218 RESID 62 (N): HA 4.280 4.280 4.504 -0.224 RESID 62 (N): C 175.797 175.797 176.745 -0.948 RESID 62 (N): CA 56.604 56.604 56.134 0.470 RESID 62 (N): CB 38.787 38.787 38.794 -0.007 RESID 62 (N): H 8.041 8.041 7.229 0.812 RESID 63 (A): N 119.724 119.724 121.355 -1.631 RESID 63 (A): HA 3.666 3.666 3.956 -0.290 RESID 63 (A): C 178.412 178.412 178.361 0.051 RESID 63 (A): CA 55.469 55.469 54.029 1.440 RESID 63 (A): CB 18.577 18.577 18.394 0.183 RESID 63 (A): H 7.879 7.879 7.641 0.238 RESID 64 (H): N 114.572 114.572 119.862 -5.290 RESID 64 (H): HA 3.516 3.516 4.076 -0.560 RESID 64 (H): CA 60.180 60.180 59.406 0.774 RESID 64 (H): CB 29.842 29.842 29.016 0.826 RESID 64 (H): H 8.006 8.006 7.489 0.517 RESID 65 (A): N 122.304 122.304 118.496 3.808 RESID 65 (A): HA 3.478 3.478 3.952 -0.474 RESID 65 (A): C 179.614 179.614 178.717 0.897 RESID 65 (A): CA 54.927 54.927 53.846 1.081 RESID 65 (A): CB 18.014 18.014 19.602 -1.587 RESID 65 (A): H 7.955 7.955 8.534 -0.579 RESID 66 (I): N 116.608 116.608 118.074 -1.466 RESID 66 (I): HA 3.415 3.415 3.845 -0.430 RESID 66 (I): C 176.810 176.810 177.749 -0.939 RESID 66 (I): CA 63.632 63.632 63.306 0.326 RESID 66 (I): CB 37.688 37.688 36.283 1.405 RESID 66 (I): H 7.409 7.409 7.605 -0.196 RESID 67 (L): N 111.695 111.695 117.636 -5.941 RESID 67 (L): HA 3.654 3.654 4.061 -0.407 RESID 67 (L): C 177.460 177.460 178.778 -1.318 RESID 67 (L): CA 56.522 56.522 57.454 -0.932 RESID 67 (L): CB 41.923 41.923 41.685 0.238 RESID 67 (L): H 7.642 7.642 7.551 0.091 RESID 68 (T): N 103.350 103.350 111.218 -7.868 RESID 68 (T): HA 4.052 4.052 4.248 -0.196 RESID 68 (T): C 173.087 173.087 174.097 -1.010 RESID 68 (T): CA 61.460 61.460 62.989 -1.529 RESID 68 (T): CB 69.003 69.003 69.808 -0.806 RESID 68 (T): H 6.992 6.992 7.558 -0.566 RESID 69 (D): N 125.209 125.209 122.894 2.315 RESID 69 (D): HA 4.691 4.691 4.739 -0.048 RESID 69 (D): C 174.971 174.971 176.180 -1.209 RESID 69 (D): CA 52.764 52.764 53.195 -0.431 RESID 69 (D): CB 42.661 42.661 42.726 -0.065 RESID 69 (D): H 7.134 7.134 8.307 -1.173 RESID 70 (A): N 128.317 128.317 129.995 -1.678 RESID 70 (A): HA 3.890 3.890 4.067 -0.177 RESID 70 (A): C 179.960 179.960 179.071 0.889 RESID 70 (A): CA 55.809 55.809 54.812 0.997 RESID 70 (A): CB 18.483 18.483 18.821 -0.338 RESID 70 (A): H 8.750 8.750 8.858 -0.108 RESID 71 (T): N 113.220 113.220 115.728 -2.508 RESID 71 (T): HA 3.966 3.966 4.061 -0.095 RESID 71 (T): C 177.142 177.142 176.741 0.401 RESID 71 (T): CA 66.023 66.023 66.745 -0.722 RESID 71 (T): CB 68.397 68.397 68.671 -0.274 RESID 71 (T): H 7.955 7.955 7.998 -0.043 RESID 72 (K): N 122.037 122.037 122.065 -0.028 RESID 72 (K): HA 3.855 3.855 4.132 -0.277 RESID 72 (K): C 178.334 178.334 179.170 -0.836 RESID 72 (K): CA 59.919 59.919 59.246 0.673 RESID 72 (K): CB 32.946 32.946 32.095 0.851 RESID 72 (K): H 8.253 8.253 8.192 0.061 RESID 73 (R): N 120.463 120.463 119.332 1.131 RESID 73 (R): HA 3.639 3.639 4.217 -0.578 RESID 73 (R): C 177.355 177.355 178.707 -1.352 RESID 73 (R): CA 60.655 60.655 58.358 2.297 RESID 73 (R): CB 28.808 28.808 29.598 -0.790 RESID 73 (R): H 9.232 9.232 8.348 0.884 RESID 74 (N): N 114.968 114.968 118.246 -3.278 RESID 74 (N): HA 4.420 4.420 4.568 -0.148 RESID 74 (N): C 177.960 177.960 177.779 0.181 RESID 74 (N): CA 56.604 56.604 56.440 0.164 RESID 74 (N): CB 38.661 38.661 38.636 0.025 RESID 74 (N): H 7.537 7.537 7.864 -0.327 RESID 75 (I): N 118.531 118.531 119.904 -1.373 RESID 75 (I): HA 3.660 3.660 3.927 -0.267 RESID 75 (I): C 177.160 177.160 177.157 0.003 RESID 75 (I): CA 65.134 65.134 62.699 2.435 RESID 75 (I): CB 38.671 38.671 38.028 0.644 RESID 75 (I): H 7.287 7.287 8.010 -0.723 RESID 76 (Y): N 122.674 122.674 122.499 0.175 RESID 76 (Y): HA 3.885 3.885 4.208 -0.323 RESID 76 (Y): C 177.613 177.613 177.420 0.193 RESID 76 (Y): CA 61.717 61.717 61.272 0.445 RESID 76 (Y): CB 39.310 39.310 38.217 1.093 RESID 76 (Y): H 8.933 8.933 8.601 0.332 RESID 77 (D): N 116.921 116.921 117.161 -0.240 RESID 77 (D): HA 4.420 4.420 4.129 0.291 RESID 77 (D): C 177.863 177.863 177.385 0.478 RESID 77 (D): CA 56.621 56.621 56.089 0.532 RESID 77 (D): CB 39.726 39.726 40.969 -1.243 RESID 77 (D): H 9.003 9.003 7.861 1.142 RESID 78 (K): N 117.429 117.429 117.383 0.046 RESID 78 (K): HA 3.933 3.933 4.080 -0.147 RESID 78 (K): C 177.446 177.446 177.074 0.372 RESID 78 (K): CA 58.137 58.137 57.445 0.692 RESID 78 (K): CB 33.982 33.982 33.903 0.079 RESID 78 (K): H 7.036 7.036 7.575 -0.539 RESID 79 (Y): N 115.750 115.750 118.752 -3.002 RESID 79 (Y): HA 4.659 4.659 4.696 -0.037 RESID 79 (Y): C 175.863 175.863 176.037 -0.174 RESID 79 (Y): CA 56.617 56.617 57.274 -0.657 RESID 79 (Y): CB 42.109 42.109 39.595 2.514 RESID 79 (Y): H 8.381 8.381 8.427 -0.046 RESID 80 (G): N 110.036 110.036 109.747 0.289 RESID 80 (G): C 174.776 174.776 175.509 -0.733 RESID 80 (G): CA 45.309 45.309 44.709 0.600 RESID 80 (G): H 8.256 8.256 8.682 -0.426 RESID 81 (S): N 123.218 123.218 115.921 7.297 RESID 81 (S): HA 4.238 4.238 4.346 -0.108 RESID 81 (S): C 178.239 178.239 176.974 1.265 RESID 81 (S): CA 65.413 65.413 60.872 4.541 RESID 81 (S): CB 63.134 63.134 63.166 -0.032 RESID 81 (S): H 9.624 9.624 8.565 1.059 RESID 82 (L): N 123.646 123.646 121.158 2.488 RESID 82 (L): HA 4.237 4.237 4.200 0.037 RESID 82 (L): C 178.015 178.015 178.228 -0.213 RESID 82 (L): CA 58.128 58.128 58.190 -0.062 RESID 82 (L): CB 41.623 41.623 41.430 0.193 RESID 82 (L): H 9.236 9.236 7.946 1.290 RESID 83 (G): N 105.974 105.974 106.373 -0.399 RESID 83 (G): C 174.858 174.858 176.454 -1.596 RESID 83 (G): CA 47.774 47.774 47.259 0.515 RESID 83 (G): H 7.515 7.515 8.391 -0.876 RESID 84 (L): N 119.433 119.433 122.580 -3.147 RESID 84 (L): HA 4.069 4.069 4.165 -0.096 RESID 84 (L): C 179.079 179.079 178.515 0.564 RESID 84 (L): CA 57.585 57.585 57.293 0.292 RESID 84 (L): CB 41.471 41.471 41.978 -0.507 RESID 84 (L): H 7.778 7.778 7.934 -0.156 RESID 85 (Y): N 121.542 121.542 121.318 0.224 RESID 85 (Y): HA 4.232 4.232 4.102 0.130 RESID 85 (Y): C 177.459 177.459 176.984 0.475 RESID 85 (Y): CA 61.132 61.132 61.301 -0.169 RESID 85 (Y): CB 38.557 38.557 38.340 0.217 RESID 85 (Y): H 7.896 7.896 8.627 -0.731 RESID 86 (V): N 120.172 120.172 117.533 2.639 RESID 86 (V): HA 3.227 3.227 3.707 -0.480 RESID 86 (V): C 178.004 178.004 176.932 1.072 RESID 86 (V): CA 66.465 66.465 63.269 3.196 RESID 86 (V): CB 31.405 31.405 32.603 -1.198 RESID 86 (V): H 8.490 8.490 7.760 0.730 RESID 87 (A): N 121.524 121.524 122.255 -0.731 RESID 87 (A): HA 3.691 3.691 4.234 -0.543 RESID 87 (A): C 179.885 179.885 179.157 0.728 RESID 87 (A): CA 54.528 54.528 55.246 -0.718 RESID 87 (A): CB 18.190 18.190 18.560 -0.370 RESID 87 (A): H 8.338 8.338 8.106 0.232 RESID 88 (E): N 117.850 117.850 117.910 -0.060 RESID 88 (E): HA 3.859 3.859 4.061 -0.202 RESID 88 (E): C 178.059 178.059 178.299 -0.240 RESID 88 (E): CA 58.750 58.750 58.647 0.103 RESID 88 (E): CB 29.509 29.509 29.273 0.236 RESID 88 (E): H 7.794 7.794 8.527 -0.733 RESID 89 (Q): N 116.020 116.020 116.804 -0.784 RESID 89 (Q): HA 3.661 3.661 3.976 -0.315 RESID 89 (Q): C 177.587 177.587 176.794 0.793 RESID 89 (Q): CA 57.104 57.104 57.629 -0.525 RESID 89 (Q): CB 28.684 28.684 29.030 -0.346 RESID 89 (Q): H 7.708 7.708 7.681 0.027 RESID 90 (F): N 114.406 114.406 116.084 -1.678 RESID 90 (F): HA 4.703 4.703 4.641 0.062 RESID 90 (F): C 176.259 176.259 175.613 0.646 RESID 90 (F): CA 57.368 57.368 58.860 -1.492 RESID 90 (F): CB 40.165 40.165 41.124 -0.959 RESID 90 (F): H 8.227 8.227 7.766 0.461 RESID 91 (G): N 111.190 111.190 107.641 3.549 RESID 91 (G): C 175.285 175.285 173.667 1.618 RESID 91 (G): CA 45.021 45.021 44.770 0.251 RESID 91 (G): H 7.630 7.630 7.680 -0.050 RESID 92 (E): N 123.544 123.544 125.055 -1.511 RESID 92 (E): HA 3.807 3.807 3.946 -0.139 RESID 92 (E): C 177.916 177.916 177.571 0.345 RESID 92 (E): CA 59.398 59.398 59.585 -0.187 RESID 92 (E): CB 29.534 29.534 30.145 -0.611 RESID 92 (E): H 8.799 8.799 8.892 -0.093 RESID 93 (E): N 118.412 118.412 116.757 1.655 RESID 93 (E): HA 4.185 4.185 4.122 0.063 RESID 93 (E): C 176.779 176.779 177.005 -0.226 RESID 93 (E): CA 57.821 57.821 58.836 -1.015 RESID 93 (E): CB 28.796 28.796 29.223 -0.427 RESID 93 (E): H 9.413 9.413 8.716 0.697 RESID 94 (N): N 116.594 116.594 117.030 -0.436 RESID 94 (N): HA 4.915 4.915 4.717 0.198 RESID 94 (N): C 175.691 175.691 177.391 -1.700 RESID 94 (N): CA 53.301 53.301 54.816 -1.515 RESID 94 (N): CB 39.786 39.786 39.707 0.079 RESID 94 (N): H 7.826 7.826 7.896 -0.070 RESID 95 (V): N 120.021 120.021 115.285 4.736 RESID 95 (V): HA 3.681 3.681 4.279 -0.598 RESID 95 (V): C 176.290 176.290 177.423 -1.133 RESID 95 (V): CA 65.581 65.581 65.211 0.370 RESID 95 (V): CB 32.012 32.012 32.273 -0.261 RESID 95 (V): H 7.375 7.375 7.869 -0.494 RESID 96 (N): N 116.386 116.386 118.387 -2.001 RESID 96 (N): HA 4.437 4.437 4.595 -0.158 RESID 96 (N): C 176.755 176.755 177.285 -0.530 RESID 96 (N): CA 55.782 55.782 56.221 -0.439 RESID 96 (N): CB 38.094 38.094 38.779 -0.685 RESID 96 (N): H 8.336 8.336 7.702 0.634 RESID 97 (T): N 111.167 111.167 114.428 -3.261 RESID 97 (T): HA 3.978 3.978 4.170 -0.192 RESID 97 (T): C 174.623 174.623 174.681 -0.058 RESID 97 (T): CA 63.526 63.526 64.348 -0.822 RESID 97 (T): CB 69.072 69.072 68.517 0.555 RESID 97 (T): H 7.561 7.561 7.872 -0.311 RESID 98 (Y): N 120.595 120.595 119.998 0.597 RESID 98 (Y): HA 3.959 3.959 4.336 -0.377 RESID 98 (Y): C 175.446 175.446 174.404 1.042 RESID 98 (Y): CA 59.747 59.747 59.456 0.291 RESID 98 (Y): CB 39.033 39.033 40.410 -1.377 RESID 98 (Y): H 7.493 7.493 7.535 -0.042 RESID 99 (F): N 117.597 117.597 115.692 1.905 RESID 99 (F): HA 4.467 4.467 4.552 -0.085 RESID 99 (F): C 174.617 174.617 174.947 -0.330 RESID 99 (F): CA 58.158 58.158 57.848 0.310 RESID 99 (F): CB 40.378 40.378 40.718 -0.340 RESID 99 (F): H 7.391 7.391 7.930 -0.539 N HA C CA CB H RESID 2 (A): 2.810 0.018 0.668 1.240 -0.246 0.847 RESID 3 (D): 2.013 -0.010 -0.339 -0.339 0.070 -0.004 RESID 4 (Q): -0.762 -0.073 -0.429 -0.993 0.708 -0.223 RESID 5 (R): 2.890 -0.042 0.533 1.034 1.442 0.208 RESID 6 (Q): 5.926 -0.008 0.548 -0.921 0.431 0.812 RESID 7 (R): 0.071 -0.228 0.361 -0.108 -0.312 -0.413 RESID 8 (S): 1.521 -0.158 -0.388 -1.140 2.302 0.643 RESID 12 (S): -0.422 -0.423 -0.307 0.845 1.039 -0.038 RESID 13 (G): 8.452 ----- -2.241 0.950 ----- 2.234 RESID 14 (E): -4.599 0.259 2.176 -1.345 4.761 0.122 RESID 15 (S): 8.238 -0.278 2.141 6.021 -1.431 2.412 RESID 16 (L): 0.374 0.002 0.348 -0.986 -0.444 1.384 RESID 17 (Y): 1.007 -0.942 1.133 2.778 -0.183 -1.430 RESID 18 (H): 0.046 0.264 ----- 0.562 -2.127 0.363 RESID 19 (V): 2.105 0.133 -0.685 0.120 -0.887 -0.184 RESID 20 (L): 2.293 -0.382 -1.308 -0.869 -0.144 -0.796 RESID 21 (G): 0.192 ----- 0.729 1.144 ----- 0.007 RESID 22 (L): -1.455 0.044 0.850 -1.775 0.600 -0.024 RESID 23 (D): -1.241 -0.151 -1.041 -1.768 0.991 -0.498 RESID 24 (K): -4.865 -1.728 0.549 -0.655 2.716 -0.826 RESID 25 (N): -3.405 -0.237 -0.246 -0.890 -1.452 -0.772 RESID 26 (A): -0.015 0.021 0.874 1.081 0.849 0.029 RESID 27 (T): 0.822 0.359 -0.009 -0.749 1.861 0.689 RESID 28 (S): -0.051 -0.105 0.285 0.117 -0.335 0.237 RESID 29 (D): -1.201 0.036 -0.063 0.318 0.172 0.407 RESID 30 (D): 1.311 -0.107 0.353 0.090 -0.076 0.208 RESID 31 (I): 0.571 -0.093 -0.911 0.242 0.580 0.267 RESID 32 (K): 0.154 0.047 -0.606 2.224 0.935 -0.187 RESID 33 (K): -0.341 -0.287 0.402 1.974 0.984 0.559 RESID 34 (S): 0.089 0.061 1.448 0.747 0.291 -0.135 RESID 35 (Y): -1.377 -0.466 -1.875 0.828 -0.123 0.917 RESID 36 (R): -2.163 0.086 0.464 -0.228 -0.302 -0.148 RESID 37 (K): -1.899 -0.078 1.463 0.465 0.692 -0.370 RESID 38 (L): 1.779 -0.481 0.777 1.527 0.344 0.974 RESID 39 (A): -1.153 -0.208 -0.702 0.361 -1.339 0.969 RESID 40 (L): -1.294 -0.059 0.222 0.789 2.241 -0.822 RESID 41 (K): -1.718 -0.230 1.543 0.531 0.667 -1.095 RESID 42 (Y): -1.470 -0.083 -1.632 0.422 -0.578 0.057 RESID 43 (H): -1.874 -0.650 ----- 2.525 -0.177 -0.054 RESID 44 (P): ----- -0.333 1.836 0.402 -0.214 ----- RESID 45 (D): 4.626 0.112 0.600 0.288 -0.414 2.393 RESID 46 (K): 0.333 0.015 -1.317 -1.907 -0.665 -0.418 RESID 47 (N): -0.787 -0.037 -1.511 0.476 2.138 -0.063 RESID 48 (P): ----- -0.127 0.002 0.374 -0.655 ----- RESID 49 (D): -0.730 0.132 -0.262 -0.675 0.110 0.036 RESID 50 (N): -2.472 0.095 -0.071 -0.720 0.651 -0.582 RESID 51 (P): ----- -0.015 -0.090 0.212 -0.196 ----- RESID 52 (E): -1.117 0.144 0.098 -0.527 0.152 -0.228 RESID 53 (A): 0.121 -0.300 -1.077 -0.174 -0.298 -1.062 RESID 54 (A): -1.639 0.192 1.641 -0.219 -0.360 0.038 RESID 55 (D): 1.446 0.021 0.292 -0.108 -0.661 0.071 RESID 56 (K): 1.355 0.074 0.105 -0.595 -0.864 -0.595 RESID 57 (F): 0.578 -0.213 0.139 0.534 -0.078 -0.023 RESID 58 (K): -0.966 0.021 1.016 0.685 -0.254 -0.064 RESID 59 (E): 0.442 -0.036 1.050 0.476 0.445 -0.334 RESID 60 (I): 4.203 -0.171 0.367 1.197 0.703 -0.035 RESID 61 (N): 1.623 -0.148 1.469 0.880 -0.136 0.335 RESID 62 (N): 3.218 -0.224 -0.948 0.470 -0.007 0.812 RESID 63 (A): -1.631 -0.290 0.051 1.440 0.183 0.238 RESID 64 (H): -5.290 -0.560 ----- 0.774 0.826 0.517 RESID 65 (A): 3.808 -0.474 0.897 1.081 -1.587 -0.579 RESID 66 (I): -1.466 -0.430 -0.939 0.326 1.405 -0.196 RESID 67 (L): -5.941 -0.407 -1.318 -0.932 0.238 0.091 RESID 68 (T): -7.868 -0.196 -1.010 -1.529 -0.806 -0.566 RESID 69 (D): 2.315 -0.048 -1.209 -0.431 -0.065 -1.173 RESID 70 (A): -1.678 -0.177 0.889 0.997 -0.338 -0.108 RESID 71 (T): -2.508 -0.095 0.401 -0.722 -0.274 -0.043 RESID 72 (K): -0.028 -0.277 -0.836 0.673 0.851 0.061 RESID 73 (R): 1.131 -0.578 -1.352 2.297 -0.790 0.884 RESID 74 (N): -3.278 -0.148 0.181 0.164 0.025 -0.327 RESID 75 (I): -1.373 -0.267 0.003 2.435 0.644 -0.723 RESID 76 (Y): 0.175 -0.323 0.193 0.445 1.093 0.332 RESID 77 (D): -0.240 0.291 0.478 0.532 -1.243 1.142 RESID 78 (K): 0.046 -0.147 0.372 0.692 0.079 -0.539 RESID 79 (Y): -3.002 -0.037 -0.174 -0.657 2.514 -0.046 RESID 80 (G): 0.289 ----- -0.733 0.600 ----- -0.426 RESID 81 (S): 7.297 -0.108 1.265 4.541 -0.032 1.059 RESID 82 (L): 2.488 0.037 -0.213 -0.062 0.193 1.290 RESID 83 (G): -0.399 ----- -1.596 0.515 ----- -0.876 RESID 84 (L): -3.147 -0.096 0.564 0.292 -0.507 -0.156 RESID 85 (Y): 0.224 0.130 0.475 -0.169 0.217 -0.731 RESID 86 (V): 2.639 -0.480 1.072 3.196 -1.198 0.730 RESID 87 (A): -0.731 -0.543 0.728 -0.718 -0.370 0.232 RESID 88 (E): -0.060 -0.202 -0.240 0.103 0.236 -0.733 RESID 89 (Q): -0.784 -0.315 0.793 -0.525 -0.346 0.027 RESID 90 (F): -1.678 0.062 0.646 -1.492 -0.959 0.461 RESID 91 (G): 3.549 ----- 1.618 0.251 ----- -0.050 RESID 92 (E): -1.511 -0.139 0.345 -0.187 -0.611 -0.093 RESID 93 (E): 1.655 0.063 -0.226 -1.015 -0.427 0.697 RESID 94 (N): -0.436 0.198 -1.700 -1.515 0.079 -0.070 RESID 95 (V): 4.736 -0.598 -1.133 0.370 -0.261 -0.494 RESID 96 (N): -2.001 -0.158 -0.530 -0.439 -0.685 0.634 RESID 97 (T): -3.261 -0.192 -0.058 -0.822 0.555 -0.311 RESID 98 (Y): 0.597 -0.377 1.042 0.291 -1.377 -0.042 RESID 99 (F): 1.905 -0.085 -0.330 0.310 -0.340 -0.539 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 92 Average Difference: -0.067 +/- 2.749 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 101 Average Difference: 0.168 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 93 Average Difference: -0.043 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 96 Average Difference: -0.295 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 91 Average Difference: -0.115 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 92 Average Difference: -0.067 +/- 0.712 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.936 -0.906 RESID 1 (M): C 172.238 172.238 175.337 -3.099 RESID 1 (M): CA 55.003 55.003 53.818 1.185 RESID 1 (M): CB 32.969 32.969 33.945 -0.976 RESID 2 (A): N 126.897 126.897 122.847 4.050 RESID 2 (A): HA 4.299 4.299 4.158 0.141 RESID 2 (A): C 176.894 176.894 177.499 -0.605 RESID 2 (A): CA 52.535 52.535 51.898 0.637 RESID 2 (A): CB 19.138 19.138 19.373 -0.235 RESID 2 (A): H 8.666 8.666 8.253 0.413 RESID 3 (D): N 120.071 120.071 121.785 -1.714 RESID 3 (D): HA 4.468 4.468 4.599 -0.131 RESID 3 (D): C 176.349 176.349 177.120 -0.771 RESID 3 (D): CA 54.251 54.251 54.594 -0.343 RESID 3 (D): CB 41.147 41.147 42.594 -1.447 RESID 3 (D): H 8.330 8.330 8.268 0.062 RESID 4 (Q): N 120.940 120.940 119.151 1.789 RESID 4 (Q): HA 4.230 4.230 4.118 0.112 RESID 4 (Q): C 176.109 176.109 176.958 -0.849 RESID 4 (Q): CA 56.053 56.053 57.697 -1.644 RESID 4 (Q): CB 29.217 29.217 28.360 0.857 RESID 4 (Q): H 8.341 8.341 8.640 -0.299 RESID 5 (R): N 121.419 121.419 119.303 2.116 RESID 5 (R): HA 4.199 4.199 4.216 -0.017 RESID 5 (R): C 176.414 176.414 176.066 0.348 RESID 5 (R): CA 56.460 56.460 56.764 -0.304 RESID 5 (R): CB 30.536 30.536 29.890 0.646 RESID 5 (R): H 8.298 8.298 8.196 0.102 RESID 6 (Q): N 120.823 120.823 118.613 2.210 RESID 6 (Q): HA 4.142 4.142 4.332 -0.190 RESID 6 (Q): C 175.835 175.835 176.087 -0.252 RESID 6 (Q): CA 56.027 56.027 55.674 0.353 RESID 6 (Q): CB 28.991 28.991 28.871 0.120 RESID 6 (Q): H 8.288 8.288 8.344 -0.056 RESID 7 (R): N 121.497 121.497 120.898 0.599 RESID 7 (R): HA 4.239 4.239 4.478 -0.239 RESID 7 (R): C 176.109 176.109 176.190 -0.081 RESID 7 (R): CA 56.075 56.075 56.413 -0.338 RESID 7 (R): CB 30.913 30.913 29.953 0.960 RESID 7 (R): H 8.127 8.127 8.471 -0.344 RESID 8 (S): N 117.424 117.424 115.731 1.693 RESID 8 (S): HA 4.457 4.457 4.466 -0.009 RESID 8 (S): C 173.743 173.743 174.537 -0.794 RESID 8 (S): CA 57.277 57.277 58.294 -1.016 RESID 8 (S): CB 65.869 65.869 63.279 2.590 RESID 8 (S): H 8.701 8.701 7.916 0.785 RESID 12 (S): N 118.043 118.043 119.391 -1.348 RESID 12 (S): HA 4.415 4.415 4.826 -0.411 RESID 12 (S): C 175.451 175.451 175.567 -0.116 RESID 12 (S): CA 58.897 58.897 57.802 1.095 RESID 12 (S): CB 65.004 65.004 64.562 0.442 RESID 12 (S): H 8.114 8.114 8.116 -0.002 RESID 13 (G): N 119.209 119.209 111.183 8.026 RESID 13 (G): C 173.208 173.208 175.471 -2.263 RESID 13 (G): CA 47.220 47.220 46.112 1.108 RESID 13 (G): H 11.145 11.145 8.881 2.264 RESID 14 (E): N 114.736 114.736 117.736 -3.000 RESID 14 (E): HA 4.706 4.706 4.279 0.427 RESID 14 (E): C 179.762 179.762 176.509 3.253 RESID 14 (E): CA 56.887 56.887 57.881 -0.994 RESID 14 (E): CB 33.808 33.808 28.672 5.136 RESID 14 (E): H 8.819 8.819 8.324 0.495 RESID 15 (S): N 121.815 121.815 114.203 7.612 RESID 15 (S): HA 3.996 3.996 4.127 -0.131 RESID 15 (S): C 177.835 177.835 174.975 2.860 RESID 15 (S): CA 64.134 64.134 57.570 6.564 RESID 15 (S): CB 61.933 61.933 63.705 -1.772 RESID 15 (S): H 9.877 9.877 7.489 2.388 RESID 16 (L): N 122.781 122.781 121.616 1.165 RESID 16 (L): HA 3.918 3.918 3.855 0.063 RESID 16 (L): C 178.520 178.520 178.024 0.496 RESID 16 (L): CA 57.487 57.487 58.207 -0.720 RESID 16 (L): CB 41.022 41.022 41.150 -0.128 RESID 16 (L): H 9.039 9.039 7.277 1.762 RESID 17 (Y): N 113.879 113.879 112.023 1.856 RESID 17 (Y): HA 3.692 3.692 4.635 -0.943 RESID 17 (Y): C 179.459 179.459 178.358 1.101 RESID 17 (Y): CA 62.280 62.280 59.216 3.064 RESID 17 (Y): CB 37.124 37.124 37.202 -0.078 RESID 17 (Y): H 6.659 6.659 7.509 -0.850 RESID 18 (H): N 117.389 117.389 118.730 -1.341 RESID 18 (H): HA 4.602 4.602 4.511 0.091 RESID 18 (H): CA 58.136 58.136 58.335 -0.199 RESID 18 (H): CB 28.081 28.081 31.008 -2.927 RESID 18 (H): H 7.925 7.925 7.571 0.354 RESID 19 (V): N 121.341 121.341 117.146 4.195 RESID 19 (V): HA 3.707 3.707 3.724 -0.017 RESID 19 (V): C 176.333 176.333 176.651 -0.318 RESID 19 (V): CA 65.840 65.840 65.368 0.471 RESID 19 (V): CB 31.422 31.422 32.182 -0.760 RESID 19 (V): H 7.872 7.872 8.004 -0.132 RESID 20 (L): N 114.766 114.766 110.995 3.771 RESID 20 (L): HA 4.329 4.329 4.663 -0.334 RESID 20 (L): C 176.081 176.081 176.980 -0.899 RESID 20 (L): CA 53.508 53.508 54.131 -0.623 RESID 20 (L): CB 42.723 42.723 42.767 -0.045 RESID 20 (L): H 6.604 6.604 7.284 -0.680 RESID 21 (G): N 109.076 109.076 108.739 0.337 RESID 21 (G): C 174.358 174.358 173.982 0.376 RESID 21 (G): CA 46.360 46.360 45.274 1.086 RESID 21 (G): H 7.941 7.941 7.920 0.021 RESID 22 (L): N 119.508 119.508 120.851 -1.343 RESID 22 (L): HA 4.743 4.743 4.717 0.026 RESID 22 (L): C 174.915 174.915 174.083 0.832 RESID 22 (L): CA 52.887 52.887 54.628 -1.741 RESID 22 (L): CB 46.070 46.070 45.572 0.498 RESID 22 (L): H 7.821 7.821 7.752 0.069 RESID 23 (D): N 118.798 118.798 120.154 -1.356 RESID 23 (D): HA 4.662 4.662 4.829 -0.167 RESID 23 (D): C 175.124 175.124 176.178 -1.054 RESID 23 (D): CA 52.211 52.211 53.876 -1.665 RESID 23 (D): CB 43.333 43.333 42.381 0.952 RESID 23 (D): H 8.015 8.015 8.531 -0.516 RESID 24 (K): N 116.031 116.031 119.699 -3.668 RESID 24 (K): HA 2.198 2.198 3.888 -1.690 RESID 24 (K): C 175.965 175.965 175.456 0.509 RESID 24 (K): CA 57.408 57.408 58.172 -0.764 RESID 24 (K): CB 32.423 32.423 29.693 2.730 RESID 24 (K): H 7.852 7.852 8.600 -0.748 RESID 25 (N): N 114.282 114.282 117.671 -3.389 RESID 25 (N): HA 4.447 4.447 4.743 -0.296 RESID 25 (N): C 175.173 175.173 175.715 -0.542 RESID 25 (N): CA 52.944 52.944 53.354 -0.410 RESID 25 (N): CB 37.763 37.763 39.318 -1.555 RESID 25 (N): H 7.591 7.591 8.003 -0.412 RESID 26 (A): N 122.946 122.946 123.377 -0.431 RESID 26 (A): HA 4.359 4.359 4.423 -0.064 RESID 26 (A): C 177.963 177.963 176.653 1.310 RESID 26 (A): CA 52.934 52.934 51.928 1.006 RESID 26 (A): CB 20.958 20.958 20.015 0.943 RESID 26 (A): H 7.565 7.565 7.659 -0.094 RESID 27 (T): N 112.986 112.986 110.198 2.788 RESID 27 (T): HA 4.588 4.588 4.441 0.147 RESID 27 (T): C 176.027 176.027 176.032 -0.005 RESID 27 (T): CA 60.422 60.422 60.166 0.256 RESID 27 (T): CB 71.773 71.773 70.806 0.967 RESID 27 (T): H 9.054 9.054 8.074 0.980 RESID 28 (S): N 115.865 115.865 115.640 0.225 RESID 28 (S): HA 3.914 3.914 4.231 -0.317 RESID 28 (S): C 176.652 176.652 175.225 1.427 RESID 28 (S): CA 62.453 62.453 60.793 1.660 RESID 28 (S): CB 62.412 62.412 62.813 -0.402 RESID 28 (S): H 9.070 9.070 8.781 0.289 RESID 29 (D): N 120.040 120.040 121.462 -1.422 RESID 29 (D): HA 4.409 4.409 4.638 -0.229 RESID 29 (D): C 178.081 178.081 177.446 0.635 RESID 29 (D): CA 57.769 57.769 56.803 0.966 RESID 29 (D): CB 40.973 40.973 41.891 -0.918 RESID 29 (D): H 8.135 8.135 7.713 0.422 RESID 30 (D): N 120.930 120.930 120.539 0.391 RESID 30 (D): HA 4.361 4.361 4.473 -0.112 RESID 30 (D): C 179.367 179.367 179.061 0.306 RESID 30 (D): CA 57.678 57.678 57.543 0.135 RESID 30 (D): CB 40.986 40.986 41.002 -0.016 RESID 30 (D): H 7.831 7.831 7.704 0.127 RESID 31 (I): N 121.829 121.829 119.688 2.141 RESID 31 (I): HA 3.505 3.505 3.680 -0.175 RESID 31 (I): C 177.197 177.197 177.899 -0.702 RESID 31 (I): CA 65.566 65.566 65.153 0.413 RESID 31 (I): CB 38.370 38.370 37.025 1.345 RESID 31 (I): H 8.155 8.155 8.154 0.001 RESID 32 (K): N 119.499 119.499 118.313 1.186 RESID 32 (K): HA 4.061 4.061 4.293 -0.232 RESID 32 (K): C 178.954 178.954 179.495 -0.541 RESID 32 (K): CA 60.749 60.749 58.914 1.835 RESID 32 (K): CB 32.657 32.657 32.060 0.597 RESID 32 (K): H 8.134 8.134 8.156 -0.022 RESID 33 (K): N 118.935 118.935 119.845 -0.910 RESID 33 (K): HA 3.958 3.958 4.266 -0.308 RESID 33 (K): C 179.631 179.631 179.387 0.244 RESID 33 (K): CA 60.008 60.008 58.078 1.930 RESID 33 (K): CB 32.760 32.760 31.700 1.060 RESID 33 (K): H 8.327 8.327 7.954 0.373 RESID 34 (S): N 115.063 115.063 115.128 -0.065 RESID 34 (S): HA 4.251 4.251 4.264 -0.013 RESID 34 (S): C 176.422 176.422 175.941 0.481 RESID 34 (S): CA 61.804 61.804 60.612 1.192 RESID 34 (S): CB 63.023 63.023 62.852 0.171 RESID 34 (S): H 8.188 8.188 8.584 -0.396 RESID 35 (Y): N 119.277 119.277 122.028 -2.751 RESID 35 (Y): HA 3.881 3.881 4.395 -0.514 RESID 35 (Y): C 175.618 175.618 177.106 -1.488 RESID 35 (Y): CA 61.769 61.769 60.870 0.900 RESID 35 (Y): CB 38.836 38.836 38.969 -0.133 RESID 35 (Y): H 8.477 8.477 7.524 0.953 RESID 36 (R): N 116.689 116.689 118.950 -2.261 RESID 36 (R): HA 3.441 3.441 3.465 -0.024 RESID 36 (R): C 178.782 178.782 178.353 0.429 RESID 36 (R): CA 59.563 59.563 59.926 -0.363 RESID 36 (R): CB 29.868 29.868 30.156 -0.288 RESID 36 (R): H 7.958 7.958 8.676 -0.718 RESID 37 (K): N 116.988 116.988 116.225 0.763 RESID 37 (K): HA 3.960 3.960 3.989 -0.029 RESID 37 (K): C 179.533 179.533 177.710 1.823 RESID 37 (K): CA 59.394 59.394 58.630 0.764 RESID 37 (K): CB 32.756 32.756 32.084 0.672 RESID 37 (K): H 7.326 7.326 7.781 -0.455 RESID 38 (L): N 120.813 120.813 119.127 1.686 RESID 38 (L): HA 4.018 4.018 4.558 -0.540 RESID 38 (L): C 178.418 178.418 177.434 0.984 RESID 38 (L): CA 57.415 57.415 55.912 1.503 RESID 38 (L): CB 42.325 42.325 42.291 0.034 RESID 38 (L): H 8.283 8.283 7.345 0.938 RESID 39 (A): N 122.663 122.663 123.250 -0.587 RESID 39 (A): HA 3.888 3.888 4.183 -0.295 RESID 39 (A): C 179.307 179.307 180.124 -0.817 RESID 39 (A): CA 55.369 55.369 54.818 0.551 RESID 39 (A): CB 16.964 16.964 18.610 -1.646 RESID 39 (A): H 9.004 9.004 8.024 0.980 RESID 40 (L): N 114.589 114.589 115.650 -1.061 RESID 40 (L): HA 4.019 4.019 4.360 -0.341 RESID 40 (L): C 178.908 178.908 178.111 0.797 RESID 40 (L): CA 57.302 57.302 56.410 0.892 RESID 40 (L): CB 41.988 41.988 40.017 1.971 RESID 40 (L): H 6.909 6.909 7.744 -0.835 RESID 41 (K): N 118.184 118.184 119.435 -1.251 RESID 41 (K): HA 3.827 3.827 4.067 -0.240 RESID 41 (K): C 178.253 178.253 176.685 1.568 RESID 41 (K): CA 58.743 58.743 57.894 0.849 RESID 41 (K): CB 32.937 32.937 32.438 0.499 RESID 41 (K): H 7.172 7.172 8.360 -1.188 RESID 42 (Y): N 113.982 113.982 116.179 -2.197 RESID 42 (Y): HA 4.480 4.480 4.581 -0.101 RESID 42 (Y): C 173.188 173.188 174.624 -1.436 RESID 42 (Y): CA 58.062 58.062 58.059 0.003 RESID 42 (Y): CB 38.451 38.451 39.858 -1.407 RESID 42 (Y): H 7.749 7.749 7.675 0.074 RESID 43 (H): N 120.738 120.738 121.563 -0.825 RESID 43 (H): HA 3.554 3.554 4.170 -0.616 RESID 43 (H): CA 56.601 56.601 54.517 2.084 RESID 43 (H): CB 30.944 30.944 31.208 -0.264 RESID 43 (H): H 7.181 7.181 7.112 0.069 RESID 44 (P): HA 4.000 4.000 4.386 -0.386 RESID 44 (P): C 178.984 178.984 177.787 1.197 RESID 44 (P): CA 65.455 65.455 65.047 0.408 RESID 44 (P): CB 31.558 31.558 32.249 -0.691 RESID 45 (D): N 121.038 121.038 117.468 3.570 RESID 45 (D): HA 4.347 4.347 4.433 -0.086 RESID 45 (D): C 177.804 177.804 177.647 0.157 RESID 45 (D): CA 56.514 56.514 56.476 0.038 RESID 45 (D): CB 40.045 40.045 40.815 -0.770 RESID 45 (D): H 10.495 10.495 8.685 1.810 RESID 46 (K): N 116.137 116.137 116.070 0.067 RESID 46 (K): HA 4.339 4.339 4.317 0.022 RESID 46 (K): C 175.542 175.542 176.612 -1.070 RESID 46 (K): CA 54.818 54.818 56.624 -1.806 RESID 46 (K): CB 33.138 33.138 33.921 -0.783 RESID 46 (K): H 7.495 7.495 7.922 -0.427 RESID 47 (N): N 117.774 117.774 118.613 -0.839 RESID 47 (N): HA 5.123 5.123 5.162 -0.039 RESID 47 (N): C 171.456 171.456 172.956 -1.500 RESID 47 (N): CA 51.543 51.543 51.133 0.410 RESID 47 (N): CB 41.347 41.347 39.493 1.854 RESID 47 (N): H 7.472 7.472 7.815 -0.343 RESID 48 (P): HA 4.351 4.351 4.504 -0.153 RESID 48 (P): C 177.232 177.232 177.363 -0.131 RESID 48 (P): CA 64.044 64.044 63.875 0.169 RESID 48 (P): CB 31.559 31.559 32.265 -0.706 RESID 49 (D): N 117.650 117.650 117.641 0.009 RESID 49 (D): HA 4.381 4.381 4.307 0.074 RESID 49 (D): C 174.704 174.704 174.964 -0.260 RESID 49 (D): CA 54.508 54.508 55.230 -0.722 RESID 49 (D): CB 40.304 40.304 40.361 -0.057 RESID 49 (D): H 8.648 8.648 8.681 -0.033 RESID 50 (N): N 114.697 114.697 117.734 -3.037 RESID 50 (N): HA 5.178 5.178 5.100 0.078 RESID 50 (N): C 173.754 173.754 173.888 -0.134 RESID 50 (N): CA 50.185 50.185 50.719 -0.534 RESID 50 (N): CB 39.524 39.524 38.922 0.602 RESID 50 (N): H 7.358 7.358 7.820 -0.462 RESID 51 (P): HA 4.356 4.356 4.399 -0.043 RESID 51 (P): C 178.252 178.252 178.068 0.184 RESID 51 (P): CA 64.656 64.656 64.228 0.427 RESID 51 (P): CB 32.069 32.069 32.448 -0.379 RESID 52 (E): N 118.533 118.533 119.131 -0.598 RESID 52 (E): HA 4.184 4.184 4.103 0.081 RESID 52 (E): C 178.703 178.703 178.506 0.197 RESID 52 (E): CA 58.865 58.865 58.764 0.101 RESID 52 (E): CB 29.198 29.198 29.009 0.189 RESID 52 (E): H 8.047 8.047 8.257 -0.210 RESID 53 (A): N 122.127 122.127 121.856 0.271 RESID 53 (A): HA 3.968 3.968 4.333 -0.365 RESID 53 (A): C 178.536 178.536 179.343 -0.807 RESID 53 (A): CA 54.971 54.971 55.075 -0.104 RESID 53 (A): CB 17.817 17.817 18.162 -0.345 RESID 53 (A): H 7.611 7.611 8.332 -0.721 RESID 54 (A): N 119.528 119.528 120.440 -0.912 RESID 54 (A): HA 4.220 4.220 4.082 0.138 RESID 54 (A): C 180.836 180.836 179.350 1.486 RESID 54 (A): CA 55.152 55.152 55.086 0.066 RESID 54 (A): CB 17.860 17.860 18.410 -0.550 RESID 54 (A): H 7.687 7.687 7.804 -0.117 RESID 55 (D): N 120.085 120.085 117.983 2.102 RESID 55 (D): HA 4.410 4.410 4.421 -0.011 RESID 55 (D): C 178.919 178.919 178.479 0.440 RESID 55 (D): CA 57.365 57.365 57.299 0.066 RESID 55 (D): CB 40.282 40.282 40.913 -0.631 RESID 55 (D): H 7.984 7.984 7.538 0.446 RESID 56 (K): N 120.921 120.921 119.609 1.312 RESID 56 (K): HA 3.903 3.903 3.879 0.024 RESID 56 (K): C 178.810 178.810 178.734 0.076 RESID 56 (K): CA 58.376 58.376 58.738 -0.362 RESID 56 (K): CB 30.911 30.911 31.693 -0.782 RESID 56 (K): H 7.774 7.774 8.038 -0.264 RESID 57 (F): N 120.024 120.024 119.932 0.092 RESID 57 (F): HA 3.999 3.999 4.178 -0.179 RESID 57 (F): C 177.531 177.531 177.069 0.462 RESID 57 (F): CA 61.493 61.493 60.622 0.871 RESID 57 (F): CB 39.055 39.055 38.946 0.109 RESID 57 (F): H 8.834 8.834 8.956 -0.122 RESID 58 (K): N 119.344 119.344 119.874 -0.530 RESID 58 (K): HA 3.926 3.926 3.923 0.003 RESID 58 (K): C 179.141 179.141 177.626 1.515 RESID 58 (K): CA 59.907 59.907 58.797 1.109 RESID 58 (K): CB 32.240 32.240 32.298 -0.058 RESID 58 (K): H 7.857 7.857 7.610 0.247 RESID 59 (E): N 119.706 119.706 118.116 1.590 RESID 59 (E): HA 4.046 4.046 4.148 -0.102 RESID 59 (E): C 180.089 180.089 178.935 1.154 RESID 59 (E): CA 59.400 59.400 58.621 0.779 RESID 59 (E): CB 29.879 29.879 29.953 -0.074 RESID 59 (E): H 7.724 7.724 7.531 0.193 RESID 60 (I): N 119.339 119.339 115.811 3.528 RESID 60 (I): HA 3.663 3.663 3.831 -0.168 RESID 60 (I): C 177.556 177.556 177.208 0.348 RESID 60 (I): CA 65.133 65.133 64.115 1.018 RESID 60 (I): CB 38.449 38.449 37.781 0.668 RESID 60 (I): H 8.378 8.378 8.366 0.012 RESID 61 (N): N 119.914 119.914 117.580 2.334 RESID 61 (N): HA 4.283 4.283 4.420 -0.137 RESID 61 (N): C 177.775 177.775 176.312 1.463 RESID 61 (N): CA 56.606 56.606 56.005 0.601 RESID 61 (N): CB 38.219 38.219 38.374 -0.155 RESID 61 (N): H 8.050 8.050 7.955 0.095 RESID 62 (N): N 119.459 119.459 116.797 2.662 RESID 62 (N): HA 4.280 4.280 4.548 -0.268 RESID 62 (N): C 175.797 175.797 176.907 -1.110 RESID 62 (N): CA 56.604 56.604 55.949 0.655 RESID 62 (N): CB 38.787 38.787 38.907 -0.121 RESID 62 (N): H 8.041 8.041 7.337 0.704 RESID 63 (A): N 119.724 119.724 122.262 -2.538 RESID 63 (A): HA 3.666 3.666 3.933 -0.267 RESID 63 (A): C 178.412 178.412 178.242 0.170 RESID 63 (A): CA 55.469 55.469 54.276 1.193 RESID 63 (A): CB 18.577 18.577 18.165 0.412 RESID 63 (A): H 7.879 7.879 7.689 0.190 RESID 64 (H): N 114.572 114.572 119.625 -5.053 RESID 64 (H): HA 3.516 3.516 4.077 -0.561 RESID 64 (H): CA 60.180 60.180 59.408 0.772 RESID 64 (H): CB 29.842 29.842 29.064 0.778 RESID 64 (H): H 8.006 8.006 7.572 0.434 RESID 65 (A): N 122.304 122.304 121.716 0.588 RESID 65 (A): HA 3.478 3.478 3.773 -0.295 RESID 65 (A): C 179.614 179.614 178.942 0.672 RESID 65 (A): CA 54.927 54.927 54.419 0.508 RESID 65 (A): CB 18.014 18.014 19.055 -1.041 RESID 65 (A): H 7.955 7.955 8.549 -0.594 RESID 66 (I): N 116.608 116.608 118.765 -2.157 RESID 66 (I): HA 3.415 3.415 3.711 -0.296 RESID 66 (I): C 176.810 176.810 178.401 -1.591 RESID 66 (I): CA 63.632 63.632 63.407 0.225 RESID 66 (I): CB 37.688 37.688 36.134 1.554 RESID 66 (I): H 7.409 7.409 7.405 0.004 RESID 67 (L): N 111.695 111.695 118.190 -6.495 RESID 67 (L): HA 3.654 3.654 3.915 -0.261 RESID 67 (L): C 177.460 177.460 179.282 -1.822 RESID 67 (L): CA 56.522 56.522 57.878 -1.356 RESID 67 (L): CB 41.923 41.923 41.327 0.597 RESID 67 (L): H 7.642 7.642 7.452 0.190 RESID 68 (T): N 103.350 103.350 109.862 -6.512 RESID 68 (T): HA 4.052 4.052 4.229 -0.177 RESID 68 (T): C 173.087 173.087 174.033 -0.946 RESID 68 (T): CA 61.460 61.460 62.593 -1.133 RESID 68 (T): CB 69.003 69.003 69.338 -0.335 RESID 68 (T): H 6.992 6.992 7.467 -0.475 RESID 69 (D): N 125.209 125.209 122.783 2.426 RESID 69 (D): HA 4.691 4.691 4.661 0.030 RESID 69 (D): C 174.971 174.971 176.191 -1.220 RESID 69 (D): CA 52.764 52.764 53.621 -0.857 RESID 69 (D): CB 42.661 42.661 42.638 0.023 RESID 69 (D): H 7.134 7.134 7.937 -0.803 RESID 70 (A): N 128.317 128.317 129.953 -1.636 RESID 70 (A): HA 3.890 3.890 4.071 -0.181 RESID 70 (A): C 179.960 179.960 179.126 0.834 RESID 70 (A): CA 55.809 55.809 54.834 0.975 RESID 70 (A): CB 18.483 18.483 18.856 -0.373 RESID 70 (A): H 8.750 8.750 8.819 -0.069 RESID 71 (T): N 113.220 113.220 115.694 -2.474 RESID 71 (T): HA 3.966 3.966 4.025 -0.059 RESID 71 (T): C 177.142 177.142 176.663 0.479 RESID 71 (T): CA 66.023 66.023 66.858 -0.834 RESID 71 (T): CB 68.397 68.397 68.484 -0.087 RESID 71 (T): H 7.955 7.955 8.061 -0.106 RESID 72 (K): N 122.037 122.037 121.926 0.111 RESID 72 (K): HA 3.855 3.855 4.126 -0.271 RESID 72 (K): C 178.334 178.334 179.081 -0.747 RESID 72 (K): CA 59.919 59.919 59.144 0.775 RESID 72 (K): CB 32.946 32.946 32.055 0.891 RESID 72 (K): H 8.253 8.253 8.630 -0.377 RESID 73 (R): N 120.463 120.463 119.396 1.067 RESID 73 (R): HA 3.639 3.639 4.178 -0.539 RESID 73 (R): C 177.355 177.355 178.969 -1.614 RESID 73 (R): CA 60.655 60.655 59.030 1.625 RESID 73 (R): CB 28.808 28.808 29.837 -1.028 RESID 73 (R): H 9.232 9.232 8.284 0.948 RESID 74 (N): N 114.968 114.968 118.123 -3.155 RESID 74 (N): HA 4.420 4.420 4.619 -0.199 RESID 74 (N): C 177.960 177.960 177.270 0.690 RESID 74 (N): CA 56.604 56.604 55.858 0.746 RESID 74 (N): CB 38.661 38.661 38.421 0.240 RESID 74 (N): H 7.537 7.537 7.844 -0.307 RESID 75 (I): N 118.531 118.531 119.852 -1.321 RESID 75 (I): HA 3.660 3.660 3.962 -0.302 RESID 75 (I): C 177.160 177.160 177.154 0.006 RESID 75 (I): CA 65.134 65.134 62.647 2.487 RESID 75 (I): CB 38.671 38.671 38.151 0.520 RESID 75 (I): H 7.287 7.287 8.001 -0.714 RESID 76 (Y): N 122.674 122.674 122.018 0.656 RESID 76 (Y): HA 3.885 3.885 4.356 -0.471 RESID 76 (Y): C 177.613 177.613 177.358 0.255 RESID 76 (Y): CA 61.717 61.717 60.803 0.913 RESID 76 (Y): CB 39.310 39.310 38.188 1.122 RESID 76 (Y): H 8.933 8.933 8.816 0.117 RESID 77 (D): N 116.921 116.921 117.883 -0.962 RESID 77 (D): HA 4.420 4.420 4.014 0.406 RESID 77 (D): C 177.863 177.863 177.132 0.731 RESID 77 (D): CA 56.621 56.621 56.032 0.589 RESID 77 (D): CB 39.726 39.726 40.927 -1.201 RESID 77 (D): H 9.003 9.003 7.885 1.118 RESID 78 (K): N 117.429 117.429 116.793 0.636 RESID 78 (K): HA 3.933 3.933 4.182 -0.249 RESID 78 (K): C 177.446 177.446 176.999 0.447 RESID 78 (K): CA 58.137 58.137 56.997 1.140 RESID 78 (K): CB 33.982 33.982 34.755 -0.773 RESID 78 (K): H 7.036 7.036 7.713 -0.677 RESID 79 (Y): N 115.750 115.750 119.302 -3.552 RESID 79 (Y): HA 4.659 4.659 4.628 0.031 RESID 79 (Y): C 175.863 175.863 175.642 0.221 RESID 79 (Y): CA 56.617 56.617 56.991 -0.374 RESID 79 (Y): CB 42.109 42.109 39.409 2.700 RESID 79 (Y): H 8.381 8.381 8.601 -0.220 RESID 80 (G): N 110.036 110.036 110.964 -0.928 RESID 80 (G): C 174.776 174.776 175.208 -0.432 RESID 80 (G): CA 45.309 45.309 44.527 0.782 RESID 80 (G): H 8.256 8.256 8.627 -0.371 RESID 81 (S): N 123.218 123.218 115.723 7.495 RESID 81 (S): HA 4.238 4.238 4.353 -0.115 RESID 81 (S): C 178.239 178.239 176.683 1.556 RESID 81 (S): CA 65.413 65.413 61.022 4.391 RESID 81 (S): CB 63.134 63.134 63.065 0.069 RESID 81 (S): H 9.624 9.624 8.773 0.851 RESID 82 (L): N 123.646 123.646 121.465 2.181 RESID 82 (L): HA 4.237 4.237 4.217 0.020 RESID 82 (L): C 178.015 178.015 178.564 -0.549 RESID 82 (L): CA 58.128 58.128 58.375 -0.247 RESID 82 (L): CB 41.623 41.623 41.530 0.093 RESID 82 (L): H 9.236 9.236 7.973 1.263 RESID 83 (G): N 105.974 105.974 106.299 -0.325 RESID 83 (G): C 174.858 174.858 176.493 -1.635 RESID 83 (G): CA 47.774 47.774 47.300 0.474 RESID 83 (G): H 7.515 7.515 8.443 -0.928 RESID 84 (L): N 119.433 119.433 122.385 -2.952 RESID 84 (L): HA 4.069 4.069 4.135 -0.066 RESID 84 (L): C 179.079 179.079 178.530 0.549 RESID 84 (L): CA 57.585 57.585 57.244 0.341 RESID 84 (L): CB 41.471 41.471 41.884 -0.413 RESID 84 (L): H 7.778 7.778 8.044 -0.266 RESID 85 (Y): N 121.542 121.542 121.245 0.297 RESID 85 (Y): HA 4.232 4.232 4.114 0.118 RESID 85 (Y): C 177.459 177.459 177.237 0.222 RESID 85 (Y): CA 61.132 61.132 61.429 -0.297 RESID 85 (Y): CB 38.557 38.557 38.235 0.322 RESID 85 (Y): H 7.896 7.896 8.541 -0.645 RESID 86 (V): N 120.172 120.172 117.453 2.719 RESID 86 (V): HA 3.227 3.227 3.621 -0.394 RESID 86 (V): C 178.004 178.004 176.842 1.162 RESID 86 (V): CA 66.465 66.465 63.263 3.202 RESID 86 (V): CB 31.405 31.405 32.281 -0.876 RESID 86 (V): H 8.490 8.490 7.605 0.885 RESID 87 (A): N 121.524 121.524 122.567 -1.043 RESID 87 (A): HA 3.691 3.691 4.168 -0.477 RESID 87 (A): C 179.885 179.885 179.143 0.742 RESID 87 (A): CA 54.528 54.528 55.287 -0.759 RESID 87 (A): CB 18.190 18.190 18.474 -0.284 RESID 87 (A): H 8.338 8.338 7.912 0.426 RESID 88 (E): N 117.850 117.850 118.072 -0.222 RESID 88 (E): HA 3.859 3.859 4.008 -0.149 RESID 88 (E): C 178.059 178.059 178.467 -0.408 RESID 88 (E): CA 58.750 58.750 58.671 0.079 RESID 88 (E): CB 29.509 29.509 29.184 0.325 RESID 88 (E): H 7.794 7.794 8.540 -0.746 RESID 89 (Q): N 116.020 116.020 117.166 -1.146 RESID 89 (Q): HA 3.661 3.661 4.000 -0.339 RESID 89 (Q): C 177.587 177.587 176.832 0.755 RESID 89 (Q): CA 57.104 57.104 57.750 -0.646 RESID 89 (Q): CB 28.684 28.684 29.021 -0.337 RESID 89 (Q): H 7.708 7.708 7.680 0.028 RESID 90 (F): N 114.406 114.406 115.518 -1.112 RESID 90 (F): HA 4.703 4.703 4.633 0.070 RESID 90 (F): C 176.259 176.259 175.504 0.755 RESID 90 (F): CA 57.368 57.368 58.892 -1.524 RESID 90 (F): CB 40.165 40.165 41.390 -1.225 RESID 90 (F): H 8.227 8.227 7.633 0.594 RESID 91 (G): N 111.190 111.190 107.607 3.583 RESID 91 (G): C 175.285 175.285 173.540 1.745 RESID 91 (G): CA 45.021 45.021 44.888 0.133 RESID 91 (G): H 7.630 7.630 7.659 -0.029 RESID 92 (E): N 123.544 123.544 123.455 0.089 RESID 92 (E): HA 3.807 3.807 3.891 -0.084 RESID 92 (E): C 177.916 177.916 177.346 0.570 RESID 92 (E): CA 59.398 59.398 58.137 1.261 RESID 92 (E): CB 29.534 29.534 29.037 0.497 RESID 92 (E): H 8.799 8.799 8.809 -0.010 RESID 93 (E): N 118.412 118.412 117.929 0.483 RESID 93 (E): HA 4.185 4.185 4.023 0.162 RESID 93 (E): C 176.779 176.779 176.714 0.065 RESID 93 (E): CA 57.821 57.821 58.385 -0.564 RESID 93 (E): CB 28.796 28.796 29.394 -0.598 RESID 93 (E): H 9.413 9.413 8.451 0.962 RESID 94 (N): N 116.594 116.594 116.581 0.013 RESID 94 (N): HA 4.915 4.915 4.669 0.246 RESID 94 (N): C 175.691 175.691 176.999 -1.308 RESID 94 (N): CA 53.301 53.301 54.518 -1.217 RESID 94 (N): CB 39.786 39.786 39.370 0.416 RESID 94 (N): H 7.826 7.826 7.673 0.153 RESID 95 (V): N 120.021 120.021 116.196 3.825 RESID 95 (V): HA 3.681 3.681 3.989 -0.308 RESID 95 (V): C 176.290 176.290 178.000 -1.710 RESID 95 (V): CA 65.581 65.581 64.769 0.812 RESID 95 (V): CB 32.012 32.012 31.683 0.329 RESID 95 (V): H 7.375 7.375 7.670 -0.295 RESID 96 (N): N 116.386 116.386 118.780 -2.394 RESID 96 (N): HA 4.437 4.437 4.046 0.391 RESID 96 (N): C 176.755 176.755 176.574 0.181 RESID 96 (N): CA 55.782 55.782 55.823 -0.041 RESID 96 (N): CB 38.094 38.094 38.001 0.093 RESID 96 (N): H 8.336 8.336 7.679 0.657 RESID 97 (T): N 111.167 111.167 112.998 -1.831 RESID 97 (T): HA 3.978 3.978 4.068 -0.090 RESID 97 (T): C 174.623 174.623 174.592 0.031 RESID 97 (T): CA 63.526 63.526 63.361 0.165 RESID 97 (T): CB 69.072 69.072 68.984 0.088 RESID 97 (T): H 7.561 7.561 7.746 -0.185 RESID 98 (Y): N 120.595 120.595 121.335 -0.740 RESID 98 (Y): HA 3.959 3.959 4.622 -0.663 RESID 98 (Y): C 175.446 175.446 175.131 0.315 RESID 98 (Y): CA 59.747 59.747 57.706 2.041 RESID 98 (Y): CB 39.033 39.033 40.200 -1.167 RESID 98 (Y): H 7.493 7.493 7.483 0.010 RESID 99 (F): N 117.597 117.597 118.426 -0.829 RESID 99 (F): HA 4.467 4.467 4.520 -0.053 RESID 99 (F): C 174.617 174.617 175.153 -0.536 RESID 99 (F): CA 58.158 58.158 55.670 2.487 RESID 99 (F): CB 40.378 40.378 38.689 1.689 RESID 99 (F): H 7.391 7.391 7.484 -0.093 N HA C CA CB H RESID 2 (A): 4.050 0.141 -0.605 0.637 -0.235 0.413 RESID 3 (D): -1.714 -0.131 -0.771 -0.343 -1.447 0.062 RESID 4 (Q): 1.789 0.112 -0.849 -1.644 0.857 -0.299 RESID 5 (R): 2.116 -0.017 0.348 -0.304 0.646 0.102 RESID 6 (Q): 2.210 -0.190 -0.252 0.353 0.120 -0.056 RESID 7 (R): 0.599 -0.239 -0.081 -0.338 0.960 -0.344 RESID 8 (S): 1.693 -0.009 -0.794 -1.016 2.590 0.785 RESID 12 (S): -1.348 -0.411 -0.116 1.095 0.442 -0.002 RESID 13 (G): 8.026 ----- -2.263 1.108 ----- 2.264 RESID 14 (E): -3.000 0.427 3.253 -0.994 5.136 0.495 RESID 15 (S): 7.612 -0.131 2.860 6.564 -1.772 2.388 RESID 16 (L): 1.165 0.063 0.496 -0.720 -0.128 1.762 RESID 17 (Y): 1.856 -0.943 1.101 3.064 -0.078 -0.850 RESID 18 (H): -1.341 0.091 ----- -0.199 -2.927 0.354 RESID 19 (V): 4.195 -0.017 -0.318 0.471 -0.760 -0.132 RESID 20 (L): 3.771 -0.334 -0.899 -0.623 -0.045 -0.680 RESID 21 (G): 0.337 ----- 0.376 1.086 ----- 0.021 RESID 22 (L): -1.343 0.026 0.832 -1.741 0.498 0.069 RESID 23 (D): -1.356 -0.167 -1.054 -1.665 0.952 -0.516 RESID 24 (K): -3.668 -1.690 0.509 -0.764 2.730 -0.748 RESID 25 (N): -3.389 -0.296 -0.542 -0.410 -1.555 -0.412 RESID 26 (A): -0.431 -0.064 1.310 1.006 0.943 -0.094 RESID 27 (T): 2.788 0.147 -0.005 0.256 0.967 0.980 RESID 28 (S): 0.225 -0.317 1.427 1.660 -0.402 0.289 RESID 29 (D): -1.422 -0.229 0.635 0.966 -0.918 0.422 RESID 30 (D): 0.391 -0.112 0.306 0.135 -0.016 0.127 RESID 31 (I): 2.141 -0.175 -0.702 0.413 1.345 0.001 RESID 32 (K): 1.186 -0.232 -0.541 1.835 0.597 -0.022 RESID 33 (K): -0.910 -0.308 0.244 1.930 1.060 0.373 RESID 34 (S): -0.065 -0.013 0.481 1.192 0.171 -0.396 RESID 35 (Y): -2.751 -0.514 -1.488 0.900 -0.133 0.953 RESID 36 (R): -2.261 -0.024 0.429 -0.363 -0.288 -0.718 RESID 37 (K): 0.763 -0.029 1.823 0.764 0.672 -0.455 RESID 38 (L): 1.686 -0.540 0.984 1.503 0.034 0.938 RESID 39 (A): -0.587 -0.295 -0.817 0.551 -1.646 0.980 RESID 40 (L): -1.061 -0.341 0.797 0.892 1.971 -0.835 RESID 41 (K): -1.251 -0.240 1.568 0.849 0.499 -1.188 RESID 42 (Y): -2.197 -0.101 -1.436 0.003 -1.407 0.074 RESID 43 (H): -0.825 -0.616 ----- 2.084 -0.264 0.069 RESID 44 (P): ----- -0.386 1.197 0.408 -0.691 ----- RESID 45 (D): 3.570 -0.086 0.157 0.038 -0.770 1.810 RESID 46 (K): 0.067 0.022 -1.070 -1.806 -0.783 -0.427 RESID 47 (N): -0.839 -0.039 -1.500 0.410 1.854 -0.343 RESID 48 (P): ----- -0.153 -0.131 0.169 -0.706 ----- RESID 49 (D): 0.009 0.074 -0.260 -0.722 -0.057 -0.033 RESID 50 (N): -3.037 0.078 -0.134 -0.534 0.602 -0.462 RESID 51 (P): ----- -0.043 0.184 0.427 -0.379 ----- RESID 52 (E): -0.598 0.081 0.197 0.101 0.189 -0.210 RESID 53 (A): 0.271 -0.365 -0.807 -0.104 -0.345 -0.721 RESID 54 (A): -0.912 0.138 1.486 0.066 -0.550 -0.117 RESID 55 (D): 2.102 -0.011 0.440 0.066 -0.631 0.446 RESID 56 (K): 1.312 0.024 0.076 -0.362 -0.782 -0.264 RESID 57 (F): 0.092 -0.179 0.462 0.871 0.109 -0.122 RESID 58 (K): -0.530 0.003 1.515 1.109 -0.058 0.247 RESID 59 (E): 1.590 -0.102 1.154 0.779 -0.074 0.193 RESID 60 (I): 3.528 -0.168 0.348 1.018 0.668 0.012 RESID 61 (N): 2.334 -0.137 1.463 0.601 -0.155 0.095 RESID 62 (N): 2.662 -0.268 -1.110 0.655 -0.121 0.704 RESID 63 (A): -2.538 -0.267 0.170 1.193 0.412 0.190 RESID 64 (H): -5.053 -0.561 ----- 0.772 0.778 0.434 RESID 65 (A): 0.588 -0.295 0.672 0.508 -1.041 -0.594 RESID 66 (I): -2.157 -0.296 -1.591 0.225 1.554 0.004 RESID 67 (L): -6.495 -0.261 -1.822 -1.356 0.597 0.190 RESID 68 (T): -6.512 -0.177 -0.946 -1.133 -0.335 -0.475 RESID 69 (D): 2.426 0.030 -1.220 -0.857 0.023 -0.803 RESID 70 (A): -1.636 -0.181 0.834 0.975 -0.373 -0.069 RESID 71 (T): -2.474 -0.059 0.479 -0.834 -0.087 -0.106 RESID 72 (K): 0.111 -0.271 -0.747 0.775 0.891 -0.377 RESID 73 (R): 1.067 -0.539 -1.614 1.625 -1.028 0.948 RESID 74 (N): -3.155 -0.199 0.690 0.746 0.240 -0.307 RESID 75 (I): -1.321 -0.302 0.006 2.487 0.520 -0.714 RESID 76 (Y): 0.656 -0.471 0.255 0.913 1.122 0.117 RESID 77 (D): -0.962 0.406 0.731 0.589 -1.201 1.118 RESID 78 (K): 0.636 -0.249 0.447 1.140 -0.773 -0.677 RESID 79 (Y): -3.552 0.031 0.221 -0.374 2.700 -0.220 RESID 80 (G): -0.928 ----- -0.432 0.782 ----- -0.371 RESID 81 (S): 7.495 -0.115 1.556 4.391 0.069 0.851 RESID 82 (L): 2.181 0.020 -0.549 -0.247 0.093 1.263 RESID 83 (G): -0.325 ----- -1.635 0.474 ----- -0.928 RESID 84 (L): -2.952 -0.066 0.549 0.341 -0.413 -0.266 RESID 85 (Y): 0.297 0.118 0.222 -0.297 0.322 -0.645 RESID 86 (V): 2.719 -0.394 1.162 3.202 -0.876 0.885 RESID 87 (A): -1.043 -0.477 0.742 -0.759 -0.284 0.426 RESID 88 (E): -0.222 -0.149 -0.408 0.079 0.325 -0.746 RESID 89 (Q): -1.146 -0.339 0.755 -0.646 -0.337 0.028 RESID 90 (F): -1.112 0.070 0.755 -1.524 -1.225 0.594 RESID 91 (G): 3.583 ----- 1.745 0.133 ----- -0.029 RESID 92 (E): 0.089 -0.084 0.570 1.261 0.497 -0.010 RESID 93 (E): 0.483 0.162 0.065 -0.564 -0.598 0.962 RESID 94 (N): 0.013 0.246 -1.308 -1.217 0.416 0.153 RESID 95 (V): 3.825 -0.308 -1.710 0.812 0.329 -0.295 RESID 96 (N): -2.394 0.391 0.181 -0.041 0.093 0.657 RESID 97 (T): -1.831 -0.090 0.031 0.165 0.088 -0.185 RESID 98 (Y): -0.740 -0.663 0.315 2.041 -1.167 0.010 RESID 99 (F): -0.829 -0.053 -0.536 2.487 1.689 -0.093 DATA CS_STAT_INFO N RMS: 2.592 ppm Count: 92 Average Difference: -0.066 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 101 Average Difference: 0.176 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 93 Average Difference: -0.059 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 96 Average Difference: -0.446 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 91 Average Difference: -0.094 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 92 Average Difference: -0.086 +/- 0.674 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.011 0.019 RESID 1 (M): C 172.238 172.238 175.396 -3.158 RESID 1 (M): CA 55.003 55.003 56.361 -1.358 RESID 1 (M): CB 32.969 32.969 32.124 0.845 RESID 2 (A): N 126.897 126.897 122.060 4.837 RESID 2 (A): HA 4.299 4.299 4.403 -0.104 RESID 2 (A): C 176.894 176.894 177.164 -0.270 RESID 2 (A): CA 52.535 52.535 52.121 0.414 RESID 2 (A): CB 19.138 19.138 19.484 -0.346 RESID 2 (A): H 8.666 8.666 8.167 0.499 RESID 3 (D): N 120.071 120.071 120.334 -0.263 RESID 3 (D): HA 4.468 4.468 4.698 -0.230 RESID 3 (D): C 176.349 176.349 176.462 -0.113 RESID 3 (D): CA 54.251 54.251 52.872 1.379 RESID 3 (D): CB 41.147 41.147 42.924 -1.777 RESID 3 (D): H 8.330 8.330 8.333 -0.003 RESID 4 (Q): N 120.940 120.940 116.634 4.306 RESID 4 (Q): HA 4.230 4.230 4.283 -0.053 RESID 4 (Q): C 176.109 176.109 177.082 -0.973 RESID 4 (Q): CA 56.053 56.053 56.832 -0.779 RESID 4 (Q): CB 29.217 29.217 29.089 0.128 RESID 4 (Q): H 8.341 8.341 8.555 -0.214 RESID 5 (R): N 121.419 121.419 120.631 0.788 RESID 5 (R): HA 4.199 4.199 4.199 0.000 RESID 5 (R): C 176.414 176.414 176.119 0.295 RESID 5 (R): CA 56.460 56.460 56.910 -0.450 RESID 5 (R): CB 30.536 30.536 30.709 -0.173 RESID 5 (R): H 8.298 8.298 7.611 0.687 RESID 6 (Q): N 120.823 120.823 115.721 5.102 RESID 6 (Q): HA 4.142 4.142 3.965 0.177 RESID 6 (Q): C 175.835 175.835 175.461 0.374 RESID 6 (Q): CA 56.027 56.027 56.247 -0.220 RESID 6 (Q): CB 28.991 28.991 27.595 1.396 RESID 6 (Q): H 8.288 8.288 9.131 -0.843 RESID 7 (R): N 121.497 121.497 122.487 -0.990 RESID 7 (R): HA 4.239 4.239 4.158 0.081 RESID 7 (R): C 176.109 176.109 176.320 -0.211 RESID 7 (R): CA 56.075 56.075 57.737 -1.662 RESID 7 (R): CB 30.913 30.913 29.958 0.955 RESID 7 (R): H 8.127 8.127 8.644 -0.517 RESID 8 (S): N 117.424 117.424 115.429 1.995 RESID 8 (S): HA 4.457 4.457 4.354 0.103 RESID 8 (S): C 173.743 173.743 174.738 -0.995 RESID 8 (S): CA 57.277 57.277 58.261 -0.984 RESID 8 (S): CB 65.869 65.869 63.179 2.690 RESID 8 (S): H 8.701 8.701 7.838 0.863 RESID 12 (S): N 118.043 118.043 118.974 -0.931 RESID 12 (S): HA 4.415 4.415 4.764 -0.349 RESID 12 (S): C 175.451 175.451 175.936 -0.485 RESID 12 (S): CA 58.897 58.897 58.633 0.264 RESID 12 (S): CB 65.004 65.004 64.671 0.333 RESID 12 (S): H 8.114 8.114 7.922 0.192 RESID 13 (G): N 119.209 119.209 111.192 8.017 RESID 13 (G): C 173.208 173.208 175.418 -2.210 RESID 13 (G): CA 47.220 47.220 46.403 0.817 RESID 13 (G): H 11.145 11.145 9.081 2.064 RESID 14 (E): N 114.736 114.736 119.638 -4.902 RESID 14 (E): HA 4.706 4.706 4.263 0.443 RESID 14 (E): C 179.762 179.762 177.761 2.001 RESID 14 (E): CA 56.887 56.887 57.876 -0.988 RESID 14 (E): CB 33.808 33.808 28.643 5.165 RESID 14 (E): H 8.819 8.819 8.580 0.239 RESID 15 (S): N 121.815 121.815 113.539 8.276 RESID 15 (S): HA 3.996 3.996 4.540 -0.544 RESID 15 (S): C 177.835 177.835 175.248 2.587 RESID 15 (S): CA 64.134 64.134 57.172 6.962 RESID 15 (S): CB 61.933 61.933 63.413 -1.480 RESID 15 (S): H 9.877 9.877 7.446 2.431 RESID 16 (L): N 122.781 122.781 122.456 0.325 RESID 16 (L): HA 3.918 3.918 3.788 0.130 RESID 16 (L): C 178.520 178.520 178.105 0.415 RESID 16 (L): CA 57.487 57.487 58.160 -0.673 RESID 16 (L): CB 41.022 41.022 41.216 -0.194 RESID 16 (L): H 9.039 9.039 7.104 1.935 RESID 17 (Y): N 113.879 113.879 113.418 0.461 RESID 17 (Y): HA 3.692 3.692 4.640 -0.948 RESID 17 (Y): C 179.459 179.459 178.953 0.506 RESID 17 (Y): CA 62.280 62.280 59.876 2.404 RESID 17 (Y): CB 37.124 37.124 36.957 0.167 RESID 17 (Y): H 6.659 6.659 6.997 -0.338 RESID 18 (H): N 117.389 117.389 116.638 0.751 RESID 18 (H): HA 4.602 4.602 4.452 0.150 RESID 18 (H): CA 58.136 58.136 58.815 -0.679 RESID 18 (H): CB 28.081 28.081 30.097 -2.016 RESID 18 (H): H 7.925 7.925 7.960 -0.035 RESID 19 (V): N 121.341 121.341 119.082 2.259 RESID 19 (V): HA 3.707 3.707 3.730 -0.023 RESID 19 (V): C 176.333 176.333 177.180 -0.847 RESID 19 (V): CA 65.840 65.840 65.542 0.298 RESID 19 (V): CB 31.422 31.422 32.133 -0.711 RESID 19 (V): H 7.872 7.872 8.122 -0.250 RESID 20 (L): N 114.766 114.766 111.929 2.837 RESID 20 (L): HA 4.329 4.329 4.752 -0.423 RESID 20 (L): C 176.081 176.081 177.118 -1.037 RESID 20 (L): CA 53.508 53.508 54.451 -0.943 RESID 20 (L): CB 42.723 42.723 42.850 -0.127 RESID 20 (L): H 6.604 6.604 7.432 -0.828 RESID 21 (G): N 109.076 109.076 108.999 0.077 RESID 21 (G): C 174.358 174.358 173.532 0.826 RESID 21 (G): CA 46.360 46.360 45.318 1.042 RESID 21 (G): H 7.941 7.941 8.055 -0.114 RESID 22 (L): N 119.508 119.508 120.747 -1.239 RESID 22 (L): HA 4.743 4.743 4.701 0.042 RESID 22 (L): C 174.915 174.915 174.041 0.874 RESID 22 (L): CA 52.887 52.887 54.347 -1.460 RESID 22 (L): CB 46.070 46.070 45.697 0.373 RESID 22 (L): H 7.821 7.821 7.795 0.026 RESID 23 (D): N 118.798 118.798 119.953 -1.155 RESID 23 (D): HA 4.662 4.662 4.838 -0.176 RESID 23 (D): C 175.124 175.124 176.098 -0.974 RESID 23 (D): CA 52.211 52.211 53.951 -1.740 RESID 23 (D): CB 43.333 43.333 42.227 1.106 RESID 23 (D): H 8.015 8.015 8.501 -0.486 RESID 24 (K): N 116.031 116.031 119.256 -3.225 RESID 24 (K): HA 2.198 2.198 3.887 -1.689 RESID 24 (K): C 175.965 175.965 175.489 0.476 RESID 24 (K): CA 57.408 57.408 58.115 -0.707 RESID 24 (K): CB 32.423 32.423 29.654 2.769 RESID 24 (K): H 7.852 7.852 8.578 -0.726 RESID 25 (N): N 114.282 114.282 117.613 -3.331 RESID 25 (N): HA 4.447 4.447 4.718 -0.271 RESID 25 (N): C 175.173 175.173 175.606 -0.433 RESID 25 (N): CA 52.944 52.944 53.388 -0.444 RESID 25 (N): CB 37.763 37.763 39.243 -1.480 RESID 25 (N): H 7.591 7.591 7.921 -0.330 RESID 26 (A): N 122.946 122.946 123.036 -0.090 RESID 26 (A): HA 4.359 4.359 4.491 -0.132 RESID 26 (A): C 177.963 177.963 176.844 1.119 RESID 26 (A): CA 52.934 52.934 51.565 1.369 RESID 26 (A): CB 20.958 20.958 20.091 0.867 RESID 26 (A): H 7.565 7.565 7.644 -0.079 RESID 27 (T): N 112.986 112.986 110.253 2.733 RESID 27 (T): HA 4.588 4.588 4.296 0.292 RESID 27 (T): C 176.027 176.027 176.376 -0.349 RESID 27 (T): CA 60.422 60.422 60.467 -0.045 RESID 27 (T): CB 71.773 71.773 70.516 1.257 RESID 27 (T): H 9.054 9.054 8.358 0.696 RESID 28 (S): N 115.865 115.865 114.462 1.403 RESID 28 (S): HA 3.914 3.914 4.191 -0.277 RESID 28 (S): C 176.652 176.652 174.810 1.842 RESID 28 (S): CA 62.453 62.453 61.084 1.369 RESID 28 (S): CB 62.412 62.412 62.164 0.248 RESID 28 (S): H 9.070 9.070 8.695 0.375 RESID 29 (D): N 120.040 120.040 121.997 -1.957 RESID 29 (D): HA 4.409 4.409 4.650 -0.241 RESID 29 (D): C 178.081 178.081 177.274 0.807 RESID 29 (D): CA 57.769 57.769 57.027 0.742 RESID 29 (D): CB 40.973 40.973 41.898 -0.925 RESID 29 (D): H 8.135 8.135 7.836 0.299 RESID 30 (D): N 120.930 120.930 120.780 0.150 RESID 30 (D): HA 4.361 4.361 4.536 -0.175 RESID 30 (D): C 179.367 179.367 179.041 0.326 RESID 30 (D): CA 57.678 57.678 57.264 0.414 RESID 30 (D): CB 40.986 40.986 41.091 -0.105 RESID 30 (D): H 7.831 7.831 7.520 0.311 RESID 31 (I): N 121.829 121.829 119.756 2.073 RESID 31 (I): HA 3.505 3.505 3.679 -0.174 RESID 31 (I): C 177.197 177.197 177.901 -0.704 RESID 31 (I): CA 65.566 65.566 65.094 0.472 RESID 31 (I): CB 38.370 38.370 37.007 1.363 RESID 31 (I): H 8.155 8.155 7.926 0.229 RESID 32 (K): N 119.499 119.499 118.574 0.925 RESID 32 (K): HA 4.061 4.061 4.317 -0.256 RESID 32 (K): C 178.954 178.954 179.455 -0.501 RESID 32 (K): CA 60.749 60.749 58.767 1.982 RESID 32 (K): CB 32.657 32.657 32.017 0.640 RESID 32 (K): H 8.134 8.134 7.619 0.515 RESID 33 (K): N 118.935 118.935 120.003 -1.068 RESID 33 (K): HA 3.958 3.958 4.138 -0.180 RESID 33 (K): C 179.631 179.631 179.280 0.351 RESID 33 (K): CA 60.008 60.008 58.663 1.345 RESID 33 (K): CB 32.760 32.760 31.677 1.083 RESID 33 (K): H 8.327 8.327 7.706 0.621 RESID 34 (S): N 115.063 115.063 114.008 1.055 RESID 34 (S): HA 4.251 4.251 4.245 0.006 RESID 34 (S): C 176.422 176.422 175.677 0.745 RESID 34 (S): CA 61.804 61.804 60.976 0.828 RESID 34 (S): CB 63.023 63.023 62.884 0.139 RESID 34 (S): H 8.188 8.188 8.433 -0.245 RESID 35 (Y): N 119.277 119.277 121.337 -2.060 RESID 35 (Y): HA 3.881 3.881 4.409 -0.528 RESID 35 (Y): C 175.618 175.618 177.113 -1.495 RESID 35 (Y): CA 61.769 61.769 60.452 1.317 RESID 35 (Y): CB 38.836 38.836 38.875 -0.039 RESID 35 (Y): H 8.477 8.477 7.371 1.106 RESID 36 (R): N 116.689 116.689 119.020 -2.331 RESID 36 (R): HA 3.441 3.441 3.408 0.033 RESID 36 (R): C 178.782 178.782 178.328 0.454 RESID 36 (R): CA 59.563 59.563 59.803 -0.241 RESID 36 (R): CB 29.868 29.868 30.154 -0.286 RESID 36 (R): H 7.958 7.958 8.500 -0.542 RESID 37 (K): N 116.988 116.988 117.712 -0.724 RESID 37 (K): HA 3.960 3.960 3.979 -0.019 RESID 37 (K): C 179.533 179.533 177.748 1.785 RESID 37 (K): CA 59.394 59.394 58.859 0.535 RESID 37 (K): CB 32.756 32.756 32.129 0.627 RESID 37 (K): H 7.326 7.326 7.803 -0.477 RESID 38 (L): N 120.813 120.813 117.076 3.737 RESID 38 (L): HA 4.018 4.018 4.593 -0.575 RESID 38 (L): C 178.418 178.418 177.262 1.156 RESID 38 (L): CA 57.415 57.415 55.516 1.899 RESID 38 (L): CB 42.325 42.325 41.796 0.529 RESID 38 (L): H 8.283 8.283 7.354 0.929 RESID 39 (A): N 122.663 122.663 123.674 -1.011 RESID 39 (A): HA 3.888 3.888 4.187 -0.299 RESID 39 (A): C 179.307 179.307 179.995 -0.688 RESID 39 (A): CA 55.369 55.369 54.721 0.648 RESID 39 (A): CB 16.964 16.964 18.576 -1.612 RESID 39 (A): H 9.004 9.004 7.875 1.129 RESID 40 (L): N 114.589 114.589 115.425 -0.836 RESID 40 (L): HA 4.019 4.019 4.164 -0.145 RESID 40 (L): C 178.908 178.908 177.403 1.505 RESID 40 (L): CA 57.302 57.302 56.342 0.960 RESID 40 (L): CB 41.988 41.988 40.016 1.972 RESID 40 (L): H 6.909 6.909 7.672 -0.763 RESID 41 (K): N 118.184 118.184 117.927 0.257 RESID 41 (K): HA 3.827 3.827 4.022 -0.195 RESID 41 (K): C 178.253 178.253 177.164 1.089 RESID 41 (K): CA 58.743 58.743 58.446 0.297 RESID 41 (K): CB 32.937 32.937 32.922 0.015 RESID 41 (K): H 7.172 7.172 8.220 -1.048 RESID 42 (Y): N 113.982 113.982 115.734 -1.752 RESID 42 (Y): HA 4.480 4.480 4.597 -0.117 RESID 42 (Y): C 173.188 173.188 175.068 -1.880 RESID 42 (Y): CA 58.062 58.062 58.099 -0.037 RESID 42 (Y): CB 38.451 38.451 39.990 -1.539 RESID 42 (Y): H 7.749 7.749 7.700 0.049 RESID 43 (H): N 120.738 120.738 121.883 -1.145 RESID 43 (H): HA 3.554 3.554 4.268 -0.714 RESID 43 (H): CA 56.601 56.601 53.786 2.815 RESID 43 (H): CB 30.944 30.944 31.456 -0.512 RESID 43 (H): H 7.181 7.181 7.455 -0.274 RESID 44 (P): HA 4.000 4.000 4.340 -0.340 RESID 44 (P): C 178.984 178.984 177.548 1.436 RESID 44 (P): CA 65.455 65.455 65.098 0.357 RESID 44 (P): CB 31.558 31.558 31.940 -0.382 RESID 45 (D): N 121.038 121.038 116.497 4.541 RESID 45 (D): HA 4.347 4.347 4.288 0.059 RESID 45 (D): C 177.804 177.804 177.382 0.422 RESID 45 (D): CA 56.514 56.514 56.283 0.230 RESID 45 (D): CB 40.045 40.045 40.518 -0.473 RESID 45 (D): H 10.495 10.495 8.161 2.334 RESID 46 (K): N 116.137 116.137 115.845 0.292 RESID 46 (K): HA 4.339 4.339 4.329 0.010 RESID 46 (K): C 175.542 175.542 176.494 -0.952 RESID 46 (K): CA 54.818 54.818 56.587 -1.769 RESID 46 (K): CB 33.138 33.138 33.898 -0.760 RESID 46 (K): H 7.495 7.495 7.826 -0.331 RESID 47 (N): N 117.774 117.774 118.365 -0.591 RESID 47 (N): HA 5.123 5.123 5.140 -0.017 RESID 47 (N): C 171.456 171.456 172.901 -1.445 RESID 47 (N): CA 51.543 51.543 51.134 0.409 RESID 47 (N): CB 41.347 41.347 39.563 1.784 RESID 47 (N): H 7.472 7.472 7.676 -0.204 RESID 48 (P): HA 4.351 4.351 4.497 -0.146 RESID 48 (P): C 177.232 177.232 177.340 -0.108 RESID 48 (P): CA 64.044 64.044 63.785 0.259 RESID 48 (P): CB 31.559 31.559 32.236 -0.677 RESID 49 (D): N 117.650 117.650 117.881 -0.231 RESID 49 (D): HA 4.381 4.381 4.286 0.095 RESID 49 (D): C 174.704 174.704 174.925 -0.221 RESID 49 (D): CA 54.508 54.508 55.168 -0.660 RESID 49 (D): CB 40.304 40.304 40.267 0.037 RESID 49 (D): H 8.648 8.648 8.646 0.002 RESID 50 (N): N 114.697 114.697 117.699 -3.002 RESID 50 (N): HA 5.178 5.178 5.082 0.096 RESID 50 (N): C 173.754 173.754 173.811 -0.057 RESID 50 (N): CA 50.185 50.185 50.717 -0.532 RESID 50 (N): CB 39.524 39.524 38.915 0.609 RESID 50 (N): H 7.358 7.358 7.858 -0.500 RESID 51 (P): HA 4.356 4.356 4.386 -0.030 RESID 51 (P): C 178.252 178.252 178.098 0.154 RESID 51 (P): CA 64.656 64.656 64.187 0.469 RESID 51 (P): CB 32.069 32.069 32.453 -0.384 RESID 52 (E): N 118.533 118.533 119.223 -0.690 RESID 52 (E): HA 4.184 4.184 4.086 0.098 RESID 52 (E): C 178.703 178.703 178.610 0.093 RESID 52 (E): CA 58.865 58.865 58.846 0.019 RESID 52 (E): CB 29.198 29.198 29.035 0.163 RESID 52 (E): H 8.047 8.047 8.297 -0.250 RESID 53 (A): N 122.127 122.127 121.850 0.277 RESID 53 (A): HA 3.968 3.968 4.314 -0.346 RESID 53 (A): C 178.536 178.536 179.429 -0.893 RESID 53 (A): CA 54.971 54.971 55.086 -0.115 RESID 53 (A): CB 17.817 17.817 18.145 -0.328 RESID 53 (A): H 7.611 7.611 8.374 -0.763 RESID 54 (A): N 119.528 119.528 120.327 -0.799 RESID 54 (A): HA 4.220 4.220 4.121 0.099 RESID 54 (A): C 180.836 180.836 179.453 1.383 RESID 54 (A): CA 55.152 55.152 55.219 -0.067 RESID 54 (A): CB 17.860 17.860 18.463 -0.603 RESID 54 (A): H 7.687 7.687 7.787 -0.100 RESID 55 (D): N 120.085 120.085 118.216 1.869 RESID 55 (D): HA 4.410 4.410 4.453 -0.043 RESID 55 (D): C 178.919 178.919 178.513 0.406 RESID 55 (D): CA 57.365 57.365 57.214 0.151 RESID 55 (D): CB 40.282 40.282 40.953 -0.671 RESID 55 (D): H 7.984 7.984 7.768 0.216 RESID 56 (K): N 120.921 120.921 119.765 1.156 RESID 56 (K): HA 3.903 3.903 3.919 -0.016 RESID 56 (K): C 178.810 178.810 178.824 -0.014 RESID 56 (K): CA 58.376 58.376 58.877 -0.501 RESID 56 (K): CB 30.911 30.911 31.847 -0.936 RESID 56 (K): H 7.774 7.774 8.244 -0.470 RESID 57 (F): N 120.024 120.024 119.304 0.720 RESID 57 (F): HA 3.999 3.999 4.233 -0.234 RESID 57 (F): C 177.531 177.531 177.073 0.458 RESID 57 (F): CA 61.493 61.493 60.940 0.553 RESID 57 (F): CB 39.055 39.055 39.283 -0.228 RESID 57 (F): H 8.834 8.834 8.942 -0.108 RESID 58 (K): N 119.344 119.344 119.510 -0.166 RESID 58 (K): HA 3.926 3.926 3.969 -0.043 RESID 58 (K): C 179.141 179.141 177.804 1.337 RESID 58 (K): CA 59.907 59.907 58.785 1.122 RESID 58 (K): CB 32.240 32.240 32.474 -0.234 RESID 58 (K): H 7.857 7.857 7.432 0.425 RESID 59 (E): N 119.706 119.706 118.731 0.975 RESID 59 (E): HA 4.046 4.046 4.106 -0.060 RESID 59 (E): C 180.089 180.089 178.933 1.156 RESID 59 (E): CA 59.400 59.400 58.800 0.600 RESID 59 (E): CB 29.879 29.879 29.690 0.189 RESID 59 (E): H 7.724 7.724 7.850 -0.126 RESID 60 (I): N 119.339 119.339 115.509 3.830 RESID 60 (I): HA 3.663 3.663 3.824 -0.161 RESID 60 (I): C 177.556 177.556 177.193 0.363 RESID 60 (I): CA 65.133 65.133 64.095 1.038 RESID 60 (I): CB 38.449 38.449 37.771 0.678 RESID 60 (I): H 8.378 8.378 8.269 0.109 RESID 61 (N): N 119.914 119.914 117.862 2.052 RESID 61 (N): HA 4.283 4.283 4.173 0.110 RESID 61 (N): C 177.775 177.775 176.255 1.520 RESID 61 (N): CA 56.606 56.606 55.809 0.797 RESID 61 (N): CB 38.219 38.219 38.367 -0.148 RESID 61 (N): H 8.050 8.050 7.804 0.246 RESID 62 (N): N 119.459 119.459 116.616 2.843 RESID 62 (N): HA 4.280 4.280 4.476 -0.196 RESID 62 (N): C 175.797 175.797 176.856 -1.059 RESID 62 (N): CA 56.604 56.604 56.143 0.461 RESID 62 (N): CB 38.787 38.787 38.695 0.092 RESID 62 (N): H 8.041 8.041 7.224 0.817 RESID 63 (A): N 119.724 119.724 122.031 -2.307 RESID 63 (A): HA 3.666 3.666 3.934 -0.268 RESID 63 (A): C 178.412 178.412 178.756 -0.344 RESID 63 (A): CA 55.469 55.469 54.366 1.103 RESID 63 (A): CB 18.577 18.577 17.808 0.769 RESID 63 (A): H 7.879 7.879 7.652 0.227 RESID 64 (H): N 114.572 114.572 119.603 -5.031 RESID 64 (H): HA 3.516 3.516 4.058 -0.542 RESID 64 (H): CA 60.180 60.180 59.333 0.847 RESID 64 (H): CB 29.842 29.842 29.128 0.714 RESID 64 (H): H 8.006 8.006 7.527 0.479 RESID 65 (A): N 122.304 122.304 121.192 1.112 RESID 65 (A): HA 3.478 3.478 3.884 -0.406 RESID 65 (A): C 179.614 179.614 179.220 0.394 RESID 65 (A): CA 54.927 54.927 54.291 0.636 RESID 65 (A): CB 18.014 18.014 18.812 -0.798 RESID 65 (A): H 7.955 7.955 8.422 -0.467 RESID 66 (I): N 116.608 116.608 117.836 -1.228 RESID 66 (I): HA 3.415 3.415 3.748 -0.333 RESID 66 (I): C 176.810 176.810 177.772 -0.962 RESID 66 (I): CA 63.632 63.632 63.362 0.270 RESID 66 (I): CB 37.688 37.688 36.230 1.458 RESID 66 (I): H 7.409 7.409 7.387 0.022 RESID 67 (L): N 111.695 111.695 116.998 -5.303 RESID 67 (L): HA 3.654 3.654 4.032 -0.378 RESID 67 (L): C 177.460 177.460 178.950 -1.490 RESID 67 (L): CA 56.522 56.522 57.462 -0.940 RESID 67 (L): CB 41.923 41.923 41.642 0.280 RESID 67 (L): H 7.642 7.642 7.431 0.211 RESID 68 (T): N 103.350 103.350 109.861 -6.511 RESID 68 (T): HA 4.052 4.052 4.257 -0.205 RESID 68 (T): C 173.087 173.087 173.903 -0.816 RESID 68 (T): CA 61.460 61.460 62.565 -1.105 RESID 68 (T): CB 69.003 69.003 69.535 -0.532 RESID 68 (T): H 6.992 6.992 7.531 -0.539 RESID 69 (D): N 125.209 125.209 122.836 2.373 RESID 69 (D): HA 4.691 4.691 4.724 -0.034 RESID 69 (D): C 174.971 174.971 176.027 -1.056 RESID 69 (D): CA 52.764 52.764 53.344 -0.581 RESID 69 (D): CB 42.661 42.661 42.757 -0.096 RESID 69 (D): H 7.134 7.134 8.000 -0.866 RESID 70 (A): N 128.317 128.317 130.155 -1.838 RESID 70 (A): HA 3.890 3.890 4.083 -0.193 RESID 70 (A): C 179.960 179.960 179.068 0.892 RESID 70 (A): CA 55.809 55.809 54.612 1.197 RESID 70 (A): CB 18.483 18.483 18.888 -0.405 RESID 70 (A): H 8.750 8.750 8.845 -0.095 RESID 71 (T): N 113.220 113.220 115.207 -1.987 RESID 71 (T): HA 3.966 3.966 4.037 -0.071 RESID 71 (T): C 177.142 177.142 176.793 0.349 RESID 71 (T): CA 66.023 66.023 66.156 -0.133 RESID 71 (T): CB 68.397 68.397 68.643 -0.246 RESID 71 (T): H 7.955 7.955 7.923 0.032 RESID 72 (K): N 122.037 122.037 121.777 0.260 RESID 72 (K): HA 3.855 3.855 4.084 -0.229 RESID 72 (K): C 178.334 178.334 179.111 -0.777 RESID 72 (K): CA 59.919 59.919 59.053 0.866 RESID 72 (K): CB 32.946 32.946 31.988 0.958 RESID 72 (K): H 8.253 8.253 7.858 0.395 RESID 73 (R): N 120.463 120.463 119.299 1.164 RESID 73 (R): HA 3.639 3.639 4.201 -0.562 RESID 73 (R): C 177.355 177.355 178.676 -1.321 RESID 73 (R): CA 60.655 60.655 58.543 2.112 RESID 73 (R): CB 28.808 28.808 29.685 -0.877 RESID 73 (R): H 9.232 9.232 8.241 0.991 RESID 74 (N): N 114.968 114.968 117.013 -2.045 RESID 74 (N): HA 4.420 4.420 4.758 -0.338 RESID 74 (N): C 177.960 177.960 176.946 1.014 RESID 74 (N): CA 56.604 56.604 55.355 1.249 RESID 74 (N): CB 38.661 38.661 38.214 0.447 RESID 74 (N): H 7.537 7.537 7.909 -0.372 RESID 75 (I): N 118.531 118.531 120.059 -1.528 RESID 75 (I): HA 3.660 3.660 3.792 -0.132 RESID 75 (I): C 177.160 177.160 176.659 0.501 RESID 75 (I): CA 65.134 65.134 62.112 3.022 RESID 75 (I): CB 38.671 38.671 37.768 0.903 RESID 75 (I): H 7.287 7.287 7.723 -0.436 RESID 76 (Y): N 122.674 122.674 122.386 0.288 RESID 76 (Y): HA 3.885 3.885 4.242 -0.357 RESID 76 (Y): C 177.613 177.613 177.209 0.404 RESID 76 (Y): CA 61.717 61.717 61.082 0.635 RESID 76 (Y): CB 39.310 39.310 38.325 0.985 RESID 76 (Y): H 8.933 8.933 8.555 0.378 RESID 77 (D): N 116.921 116.921 115.493 1.428 RESID 77 (D): HA 4.420 4.420 3.940 0.480 RESID 77 (D): C 177.863 177.863 176.905 0.958 RESID 77 (D): CA 56.621 56.621 55.491 1.130 RESID 77 (D): CB 39.726 39.726 40.505 -0.779 RESID 77 (D): H 9.003 9.003 7.950 1.053 RESID 78 (K): N 117.429 117.429 118.507 -1.078 RESID 78 (K): HA 3.933 3.933 4.297 -0.364 RESID 78 (K): C 177.446 177.446 176.846 0.600 RESID 78 (K): CA 58.137 58.137 57.038 1.099 RESID 78 (K): CB 33.982 33.982 34.920 -0.938 RESID 78 (K): H 7.036 7.036 7.762 -0.726 RESID 79 (Y): N 115.750 115.750 119.435 -3.685 RESID 79 (Y): HA 4.659 4.659 4.745 -0.086 RESID 79 (Y): C 175.863 175.863 176.073 -0.210 RESID 79 (Y): CA 56.617 56.617 55.382 1.235 RESID 79 (Y): CB 42.109 42.109 38.929 3.180 RESID 79 (Y): H 8.381 8.381 8.450 -0.069 RESID 80 (G): N 110.036 110.036 110.853 -0.817 RESID 80 (G): C 174.776 174.776 175.469 -0.693 RESID 80 (G): CA 45.309 45.309 45.376 -0.067 RESID 80 (G): H 8.256 8.256 8.519 -0.263 RESID 81 (S): N 123.218 123.218 116.390 6.828 RESID 81 (S): HA 4.238 4.238 4.490 -0.252 RESID 81 (S): C 178.239 178.239 176.626 1.613 RESID 81 (S): CA 65.413 65.413 61.291 4.122 RESID 81 (S): CB 63.134 63.134 63.032 0.102 RESID 81 (S): H 9.624 9.624 8.419 1.205 RESID 82 (L): N 123.646 123.646 120.915 2.731 RESID 82 (L): HA 4.237 4.237 4.095 0.142 RESID 82 (L): C 178.015 178.015 178.503 -0.488 RESID 82 (L): CA 58.128 58.128 58.481 -0.353 RESID 82 (L): CB 41.623 41.623 41.356 0.267 RESID 82 (L): H 9.236 9.236 8.104 1.132 RESID 83 (G): N 105.974 105.974 106.329 -0.355 RESID 83 (G): C 174.858 174.858 176.502 -1.644 RESID 83 (G): CA 47.774 47.774 47.428 0.346 RESID 83 (G): H 7.515 7.515 8.306 -0.791 RESID 84 (L): N 119.433 119.433 122.529 -3.096 RESID 84 (L): HA 4.069 4.069 4.169 -0.100 RESID 84 (L): C 179.079 179.079 178.522 0.557 RESID 84 (L): CA 57.585 57.585 57.229 0.356 RESID 84 (L): CB 41.471 41.471 41.934 -0.462 RESID 84 (L): H 7.778 7.778 8.125 -0.347 RESID 85 (Y): N 121.542 121.542 121.035 0.507 RESID 85 (Y): HA 4.232 4.232 4.086 0.146 RESID 85 (Y): C 177.459 177.459 176.843 0.616 RESID 85 (Y): CA 61.132 61.132 61.227 -0.095 RESID 85 (Y): CB 38.557 38.557 38.191 0.365 RESID 85 (Y): H 7.896 7.896 8.533 -0.637 RESID 86 (V): N 120.172 120.172 117.032 3.140 RESID 86 (V): HA 3.227 3.227 3.573 -0.346 RESID 86 (V): C 178.004 178.004 177.036 0.968 RESID 86 (V): CA 66.465 66.465 63.559 2.906 RESID 86 (V): CB 31.405 31.405 32.364 -0.959 RESID 86 (V): H 8.490 8.490 7.663 0.827 RESID 87 (A): N 121.524 121.524 122.170 -0.646 RESID 87 (A): HA 3.691 3.691 4.234 -0.543 RESID 87 (A): C 179.885 179.885 179.030 0.855 RESID 87 (A): CA 54.528 54.528 55.248 -0.720 RESID 87 (A): CB 18.190 18.190 18.564 -0.374 RESID 87 (A): H 8.338 8.338 8.216 0.122 RESID 88 (E): N 117.850 117.850 117.664 0.186 RESID 88 (E): HA 3.859 3.859 4.052 -0.193 RESID 88 (E): C 178.059 178.059 178.265 -0.206 RESID 88 (E): CA 58.750 58.750 58.537 0.213 RESID 88 (E): CB 29.509 29.509 29.255 0.254 RESID 88 (E): H 7.794 7.794 8.494 -0.700 RESID 89 (Q): N 116.020 116.020 116.941 -0.921 RESID 89 (Q): HA 3.661 3.661 4.027 -0.366 RESID 89 (Q): C 177.587 177.587 176.963 0.624 RESID 89 (Q): CA 57.104 57.104 57.606 -0.502 RESID 89 (Q): CB 28.684 28.684 29.063 -0.379 RESID 89 (Q): H 7.708 7.708 7.662 0.046 RESID 90 (F): N 114.406 114.406 116.059 -1.653 RESID 90 (F): HA 4.703 4.703 4.655 0.048 RESID 90 (F): C 176.259 176.259 175.525 0.734 RESID 90 (F): CA 57.368 57.368 59.050 -1.681 RESID 90 (F): CB 40.165 40.165 41.371 -1.206 RESID 90 (F): H 8.227 8.227 8.048 0.179 RESID 91 (G): N 111.190 111.190 107.758 3.432 RESID 91 (G): C 175.285 175.285 173.616 1.669 RESID 91 (G): CA 45.021 45.021 44.858 0.163 RESID 91 (G): H 7.630 7.630 7.657 -0.027 RESID 92 (E): N 123.544 123.544 125.133 -1.589 RESID 92 (E): HA 3.807 3.807 4.030 -0.223 RESID 92 (E): C 177.916 177.916 177.619 0.297 RESID 92 (E): CA 59.398 59.398 59.509 -0.111 RESID 92 (E): CB 29.534 29.534 30.174 -0.640 RESID 92 (E): H 8.799 8.799 8.841 -0.042 RESID 93 (E): N 118.412 118.412 117.244 1.168 RESID 93 (E): HA 4.185 4.185 4.087 0.098 RESID 93 (E): C 176.779 176.779 177.104 -0.325 RESID 93 (E): CA 57.821 57.821 58.873 -1.052 RESID 93 (E): CB 28.796 28.796 29.241 -0.445 RESID 93 (E): H 9.413 9.413 8.836 0.577 RESID 94 (N): N 116.594 116.594 116.412 0.182 RESID 94 (N): HA 4.915 4.915 4.739 0.176 RESID 94 (N): C 175.691 175.691 177.417 -1.726 RESID 94 (N): CA 53.301 53.301 54.723 -1.422 RESID 94 (N): CB 39.786 39.786 39.483 0.303 RESID 94 (N): H 7.826 7.826 7.813 0.013 RESID 95 (V): N 120.021 120.021 116.298 3.723 RESID 95 (V): HA 3.681 3.681 4.147 -0.466 RESID 95 (V): C 176.290 176.290 177.401 -1.111 RESID 95 (V): CA 65.581 65.581 64.709 0.872 RESID 95 (V): CB 32.012 32.012 31.833 0.179 RESID 95 (V): H 7.375 7.375 7.990 -0.615 RESID 96 (N): N 116.386 116.386 119.803 -3.417 RESID 96 (N): HA 4.437 4.437 4.873 -0.436 RESID 96 (N): C 176.755 176.755 177.209 -0.454 RESID 96 (N): CA 55.782 55.782 56.305 -0.523 RESID 96 (N): CB 38.094 38.094 38.872 -0.778 RESID 96 (N): H 8.336 8.336 7.892 0.444 RESID 97 (T): N 111.167 111.167 113.121 -1.954 RESID 97 (T): HA 3.978 3.978 4.188 -0.210 RESID 97 (T): C 174.623 174.623 174.876 -0.253 RESID 97 (T): CA 63.526 63.526 64.590 -1.064 RESID 97 (T): CB 69.072 69.072 68.954 0.118 RESID 97 (T): H 7.561 7.561 7.941 -0.380 RESID 98 (Y): N 120.595 120.595 120.712 -0.117 RESID 98 (Y): HA 3.959 3.959 4.433 -0.474 RESID 98 (Y): C 175.446 175.446 174.969 0.477 RESID 98 (Y): CA 59.747 59.747 60.151 -0.404 RESID 98 (Y): CB 39.033 39.033 40.156 -1.123 RESID 98 (Y): H 7.493 7.493 7.738 -0.245 RESID 99 (F): N 117.597 117.597 116.731 0.866 RESID 99 (F): HA 4.467 4.467 4.418 0.049 RESID 99 (F): C 174.617 174.617 176.666 -2.049 RESID 99 (F): CA 58.158 58.158 59.062 -0.903 RESID 99 (F): CB 40.378 40.378 39.341 1.037 RESID 99 (F): H 7.391 7.391 7.523 -0.132 N HA C CA CB H RESID 2 (A): 4.837 -0.104 -0.270 0.414 -0.346 0.499 RESID 3 (D): -0.263 -0.230 -0.113 1.379 -1.777 -0.003 RESID 4 (Q): 4.306 -0.053 -0.973 -0.779 0.128 -0.214 RESID 5 (R): 0.788 0.000 0.295 -0.450 -0.173 0.687 RESID 6 (Q): 5.102 0.177 0.374 -0.220 1.396 -0.843 RESID 7 (R): -0.990 0.081 -0.211 -1.662 0.955 -0.517 RESID 8 (S): 1.995 0.103 -0.995 -0.984 2.690 0.863 RESID 12 (S): -0.931 -0.349 -0.485 0.264 0.333 0.192 RESID 13 (G): 8.017 ----- -2.210 0.817 ----- 2.064 RESID 14 (E): -4.902 0.443 2.001 -0.988 5.165 0.239 RESID 15 (S): 8.276 -0.544 2.587 6.962 -1.480 2.431 RESID 16 (L): 0.325 0.130 0.415 -0.673 -0.194 1.935 RESID 17 (Y): 0.461 -0.948 0.506 2.404 0.167 -0.338 RESID 18 (H): 0.751 0.150 ----- -0.679 -2.016 -0.035 RESID 19 (V): 2.259 -0.023 -0.847 0.298 -0.711 -0.250 RESID 20 (L): 2.837 -0.423 -1.037 -0.943 -0.127 -0.828 RESID 21 (G): 0.077 ----- 0.826 1.042 ----- -0.114 RESID 22 (L): -1.239 0.042 0.874 -1.460 0.373 0.026 RESID 23 (D): -1.155 -0.176 -0.974 -1.740 1.106 -0.486 RESID 24 (K): -3.225 -1.689 0.476 -0.707 2.769 -0.726 RESID 25 (N): -3.331 -0.271 -0.433 -0.444 -1.480 -0.330 RESID 26 (A): -0.090 -0.132 1.119 1.369 0.867 -0.079 RESID 27 (T): 2.733 0.292 -0.349 -0.045 1.257 0.696 RESID 28 (S): 1.403 -0.277 1.842 1.369 0.248 0.375 RESID 29 (D): -1.957 -0.241 0.807 0.742 -0.925 0.299 RESID 30 (D): 0.150 -0.175 0.326 0.414 -0.105 0.311 RESID 31 (I): 2.073 -0.174 -0.704 0.472 1.363 0.229 RESID 32 (K): 0.925 -0.256 -0.501 1.982 0.640 0.515 RESID 33 (K): -1.068 -0.180 0.351 1.345 1.083 0.621 RESID 34 (S): 1.055 0.006 0.745 0.828 0.139 -0.245 RESID 35 (Y): -2.060 -0.528 -1.495 1.317 -0.039 1.106 RESID 36 (R): -2.331 0.033 0.454 -0.241 -0.286 -0.542 RESID 37 (K): -0.724 -0.019 1.785 0.535 0.627 -0.477 RESID 38 (L): 3.737 -0.575 1.156 1.899 0.529 0.929 RESID 39 (A): -1.011 -0.299 -0.688 0.648 -1.612 1.129 RESID 40 (L): -0.836 -0.145 1.505 0.960 1.972 -0.763 RESID 41 (K): 0.257 -0.195 1.089 0.297 0.015 -1.048 RESID 42 (Y): -1.752 -0.117 -1.880 -0.037 -1.539 0.049 RESID 43 (H): -1.145 -0.714 ----- 2.815 -0.512 -0.274 RESID 44 (P): ----- -0.340 1.436 0.357 -0.382 ----- RESID 45 (D): 4.541 0.059 0.422 0.230 -0.473 2.334 RESID 46 (K): 0.292 0.010 -0.952 -1.769 -0.760 -0.331 RESID 47 (N): -0.591 -0.017 -1.445 0.409 1.784 -0.204 RESID 48 (P): ----- -0.146 -0.108 0.259 -0.677 ----- RESID 49 (D): -0.231 0.095 -0.221 -0.660 0.037 0.002 RESID 50 (N): -3.002 0.096 -0.057 -0.532 0.609 -0.500 RESID 51 (P): ----- -0.030 0.154 0.469 -0.384 ----- RESID 52 (E): -0.690 0.098 0.093 0.019 0.163 -0.250 RESID 53 (A): 0.277 -0.346 -0.893 -0.115 -0.328 -0.763 RESID 54 (A): -0.799 0.099 1.383 -0.067 -0.603 -0.100 RESID 55 (D): 1.869 -0.043 0.406 0.151 -0.671 0.216 RESID 56 (K): 1.156 -0.016 -0.014 -0.501 -0.936 -0.470 RESID 57 (F): 0.720 -0.234 0.458 0.553 -0.228 -0.108 RESID 58 (K): -0.166 -0.043 1.337 1.122 -0.234 0.425 RESID 59 (E): 0.975 -0.060 1.156 0.600 0.189 -0.126 RESID 60 (I): 3.830 -0.161 0.363 1.038 0.678 0.109 RESID 61 (N): 2.052 0.110 1.520 0.797 -0.148 0.246 RESID 62 (N): 2.843 -0.196 -1.059 0.461 0.092 0.817 RESID 63 (A): -2.307 -0.268 -0.344 1.103 0.769 0.227 RESID 64 (H): -5.031 -0.542 ----- 0.847 0.714 0.479 RESID 65 (A): 1.112 -0.406 0.394 0.636 -0.798 -0.467 RESID 66 (I): -1.228 -0.333 -0.962 0.270 1.458 0.022 RESID 67 (L): -5.303 -0.378 -1.490 -0.940 0.280 0.211 RESID 68 (T): -6.511 -0.205 -0.816 -1.105 -0.532 -0.539 RESID 69 (D): 2.373 -0.034 -1.056 -0.581 -0.096 -0.866 RESID 70 (A): -1.838 -0.193 0.892 1.197 -0.405 -0.095 RESID 71 (T): -1.987 -0.071 0.349 -0.133 -0.246 0.032 RESID 72 (K): 0.260 -0.229 -0.777 0.866 0.958 0.395 RESID 73 (R): 1.164 -0.562 -1.321 2.112 -0.877 0.991 RESID 74 (N): -2.045 -0.338 1.014 1.249 0.447 -0.372 RESID 75 (I): -1.528 -0.132 0.501 3.022 0.903 -0.436 RESID 76 (Y): 0.288 -0.357 0.404 0.635 0.985 0.378 RESID 77 (D): 1.428 0.480 0.958 1.130 -0.779 1.053 RESID 78 (K): -1.078 -0.364 0.600 1.099 -0.938 -0.726 RESID 79 (Y): -3.685 -0.086 -0.210 1.235 3.180 -0.069 RESID 80 (G): -0.817 ----- -0.693 -0.067 ----- -0.263 RESID 81 (S): 6.828 -0.252 1.613 4.122 0.102 1.205 RESID 82 (L): 2.731 0.142 -0.488 -0.353 0.267 1.132 RESID 83 (G): -0.355 ----- -1.644 0.346 ----- -0.791 RESID 84 (L): -3.096 -0.100 0.557 0.356 -0.462 -0.347 RESID 85 (Y): 0.507 0.146 0.616 -0.095 0.365 -0.637 RESID 86 (V): 3.140 -0.346 0.968 2.906 -0.959 0.827 RESID 87 (A): -0.646 -0.543 0.855 -0.720 -0.374 0.122 RESID 88 (E): 0.186 -0.193 -0.206 0.213 0.254 -0.700 RESID 89 (Q): -0.921 -0.366 0.624 -0.502 -0.379 0.046 RESID 90 (F): -1.653 0.048 0.734 -1.681 -1.206 0.179 RESID 91 (G): 3.432 ----- 1.669 0.163 ----- -0.027 RESID 92 (E): -1.589 -0.223 0.297 -0.111 -0.640 -0.042 RESID 93 (E): 1.168 0.098 -0.325 -1.052 -0.445 0.577 RESID 94 (N): 0.182 0.176 -1.726 -1.422 0.303 0.013 RESID 95 (V): 3.723 -0.466 -1.111 0.872 0.179 -0.615 RESID 96 (N): -3.417 -0.436 -0.454 -0.523 -0.778 0.444 RESID 97 (T): -1.954 -0.210 -0.253 -1.064 0.118 -0.380 RESID 98 (Y): -0.117 -0.474 0.477 -0.404 -1.123 -0.245 RESID 99 (F): 0.866 0.049 -2.049 -0.903 1.037 -0.132 DATA CS_STAT_INFO N RMS: 2.661 ppm Count: 92 Average Difference: -0.203 +/- 2.668 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 101 Average Difference: 0.177 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 93 Average Difference: -0.041 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 96 Average Difference: -0.341 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 91 Average Difference: -0.114 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 92 Average Difference: -0.097 +/- 0.691 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.204 -0.174 RESID 1 (M): C 172.238 172.238 176.219 -3.981 RESID 1 (M): CA 55.003 55.003 56.494 -1.491 RESID 1 (M): CB 32.969 32.969 32.936 0.033 RESID 2 (A): N 126.897 126.897 122.071 4.826 RESID 2 (A): HA 4.299 4.299 4.313 -0.014 RESID 2 (A): C 176.894 176.894 176.727 0.167 RESID 2 (A): CA 52.535 52.535 51.983 0.552 RESID 2 (A): CB 19.138 19.138 19.312 -0.174 RESID 2 (A): H 8.666 8.666 7.624 1.042 RESID 3 (D): N 120.071 120.071 124.919 -4.848 RESID 3 (D): HA 4.468 4.468 4.554 -0.086 RESID 3 (D): C 176.349 176.349 177.527 -1.178 RESID 3 (D): CA 54.251 54.251 55.285 -1.034 RESID 3 (D): CB 41.147 41.147 41.549 -0.402 RESID 3 (D): H 8.330 8.330 8.667 -0.337 RESID 4 (Q): N 120.940 120.940 123.738 -2.798 RESID 4 (Q): HA 4.230 4.230 4.257 -0.027 RESID 4 (Q): C 176.109 176.109 176.711 -0.602 RESID 4 (Q): CA 56.053 56.053 57.870 -1.817 RESID 4 (Q): CB 29.217 29.217 28.573 0.643 RESID 4 (Q): H 8.341 8.341 8.660 -0.319 RESID 5 (R): N 121.419 121.419 117.188 4.231 RESID 5 (R): HA 4.199 4.199 4.235 -0.036 RESID 5 (R): C 176.414 176.414 175.874 0.540 RESID 5 (R): CA 56.460 56.460 55.237 1.223 RESID 5 (R): CB 30.536 30.536 29.354 1.182 RESID 5 (R): H 8.298 8.298 8.090 0.208 RESID 6 (Q): N 120.823 120.823 116.897 3.926 RESID 6 (Q): HA 4.142 4.142 4.180 -0.038 RESID 6 (Q): C 175.835 175.835 175.290 0.545 RESID 6 (Q): CA 56.027 56.027 56.965 -0.938 RESID 6 (Q): CB 28.991 28.991 27.865 1.126 RESID 6 (Q): H 8.288 8.288 7.730 0.558 RESID 7 (R): N 121.497 121.497 122.442 -0.945 RESID 7 (R): HA 4.239 4.239 4.592 -0.353 RESID 7 (R): C 176.109 176.109 176.040 0.069 RESID 7 (R): CA 56.075 56.075 56.182 -0.107 RESID 7 (R): CB 30.913 30.913 30.574 0.339 RESID 7 (R): H 8.127 8.127 8.696 -0.569 RESID 8 (S): N 117.424 117.424 115.812 1.612 RESID 8 (S): HA 4.457 4.457 4.528 -0.071 RESID 8 (S): C 173.743 173.743 174.996 -1.253 RESID 8 (S): CA 57.277 57.277 58.549 -1.272 RESID 8 (S): CB 65.869 65.869 63.400 2.470 RESID 8 (S): H 8.701 8.701 8.158 0.543 RESID 12 (S): N 118.043 118.043 120.056 -2.013 RESID 12 (S): HA 4.415 4.415 4.774 -0.359 RESID 12 (S): C 175.451 175.451 175.352 0.099 RESID 12 (S): CA 58.897 58.897 58.665 0.232 RESID 12 (S): CB 65.004 65.004 64.748 0.256 RESID 12 (S): H 8.114 8.114 8.465 -0.351 RESID 13 (G): N 119.209 119.209 111.989 7.220 RESID 13 (G): C 173.208 173.208 175.675 -2.467 RESID 13 (G): CA 47.220 47.220 46.724 0.496 RESID 13 (G): H 11.145 11.145 8.944 2.201 RESID 14 (E): N 114.736 114.736 119.690 -4.954 RESID 14 (E): HA 4.706 4.706 4.409 0.297 RESID 14 (E): C 179.762 179.762 177.733 2.029 RESID 14 (E): CA 56.887 56.887 58.397 -1.510 RESID 14 (E): CB 33.808 33.808 28.996 4.812 RESID 14 (E): H 8.819 8.819 8.632 0.187 RESID 15 (S): N 121.815 121.815 113.471 8.344 RESID 15 (S): HA 3.996 3.996 4.207 -0.211 RESID 15 (S): C 177.835 177.835 175.718 2.117 RESID 15 (S): CA 64.134 64.134 58.340 5.794 RESID 15 (S): CB 61.933 61.933 63.420 -1.487 RESID 15 (S): H 9.877 9.877 7.562 2.315 RESID 16 (L): N 122.781 122.781 122.507 0.274 RESID 16 (L): HA 3.918 3.918 3.935 -0.017 RESID 16 (L): C 178.520 178.520 178.016 0.504 RESID 16 (L): CA 57.487 57.487 58.438 -0.951 RESID 16 (L): CB 41.022 41.022 41.493 -0.471 RESID 16 (L): H 9.039 9.039 7.718 1.321 RESID 17 (Y): N 113.879 113.879 112.621 1.258 RESID 17 (Y): HA 3.692 3.692 4.585 -0.893 RESID 17 (Y): C 179.459 179.459 178.240 1.219 RESID 17 (Y): CA 62.280 62.280 59.414 2.865 RESID 17 (Y): CB 37.124 37.124 37.410 -0.286 RESID 17 (Y): H 6.659 6.659 8.008 -1.349 RESID 18 (H): N 117.389 117.389 118.244 -0.855 RESID 18 (H): HA 4.602 4.602 4.329 0.273 RESID 18 (H): CA 58.136 58.136 58.503 -0.367 RESID 18 (H): CB 28.081 28.081 30.713 -2.632 RESID 18 (H): H 7.925 7.925 7.430 0.495 RESID 19 (V): N 121.341 121.341 118.462 2.879 RESID 19 (V): HA 3.707 3.707 3.748 -0.041 RESID 19 (V): C 176.333 176.333 177.272 -0.939 RESID 19 (V): CA 65.840 65.840 65.712 0.128 RESID 19 (V): CB 31.422 31.422 31.883 -0.461 RESID 19 (V): H 7.872 7.872 8.015 -0.143 RESID 20 (L): N 114.766 114.766 111.783 2.983 RESID 20 (L): HA 4.329 4.329 4.713 -0.384 RESID 20 (L): C 176.081 176.081 176.965 -0.884 RESID 20 (L): CA 53.508 53.508 54.503 -0.995 RESID 20 (L): CB 42.723 42.723 42.629 0.094 RESID 20 (L): H 6.604 6.604 7.398 -0.794 RESID 21 (G): N 109.076 109.076 108.936 0.140 RESID 21 (G): C 174.358 174.358 173.905 0.453 RESID 21 (G): CA 46.360 46.360 45.299 1.061 RESID 21 (G): H 7.941 7.941 7.879 0.062 RESID 22 (L): N 119.508 119.508 120.822 -1.314 RESID 22 (L): HA 4.743 4.743 4.724 0.019 RESID 22 (L): C 174.915 174.915 174.064 0.851 RESID 22 (L): CA 52.887 52.887 54.457 -1.570 RESID 22 (L): CB 46.070 46.070 45.545 0.525 RESID 22 (L): H 7.821 7.821 7.644 0.177 RESID 23 (D): N 118.798 118.798 118.402 0.396 RESID 23 (D): HA 4.662 4.662 4.725 -0.063 RESID 23 (D): C 175.124 175.124 175.822 -0.698 RESID 23 (D): CA 52.211 52.211 54.130 -1.919 RESID 23 (D): CB 43.333 43.333 42.075 1.258 RESID 23 (D): H 8.015 8.015 8.396 -0.381 RESID 24 (K): N 116.031 116.031 118.707 -2.676 RESID 24 (K): HA 2.198 2.198 3.866 -1.668 RESID 24 (K): C 175.965 175.965 175.586 0.379 RESID 24 (K): CA 57.408 57.408 58.093 -0.685 RESID 24 (K): CB 32.423 32.423 29.991 2.432 RESID 24 (K): H 7.852 7.852 8.542 -0.690 RESID 25 (N): N 114.282 114.282 117.521 -3.239 RESID 25 (N): HA 4.447 4.447 4.737 -0.290 RESID 25 (N): C 175.173 175.173 175.557 -0.384 RESID 25 (N): CA 52.944 52.944 53.364 -0.420 RESID 25 (N): CB 37.763 37.763 39.260 -1.497 RESID 25 (N): H 7.591 7.591 7.908 -0.317 RESID 26 (A): N 122.946 122.946 123.033 -0.087 RESID 26 (A): HA 4.359 4.359 4.499 -0.140 RESID 26 (A): C 177.963 177.963 176.612 1.351 RESID 26 (A): CA 52.934 52.934 51.299 1.635 RESID 26 (A): CB 20.958 20.958 20.436 0.522 RESID 26 (A): H 7.565 7.565 7.653 -0.088 RESID 27 (T): N 112.986 112.986 109.872 3.114 RESID 27 (T): HA 4.588 4.588 4.503 0.085 RESID 27 (T): C 176.027 176.027 176.106 -0.079 RESID 27 (T): CA 60.422 60.422 60.462 -0.040 RESID 27 (T): CB 71.773 71.773 70.474 1.299 RESID 27 (T): H 9.054 9.054 8.310 0.744 RESID 28 (S): N 115.865 115.865 114.928 0.937 RESID 28 (S): HA 3.914 3.914 4.181 -0.267 RESID 28 (S): C 176.652 176.652 175.555 1.097 RESID 28 (S): CA 62.453 62.453 62.080 0.373 RESID 28 (S): CB 62.412 62.412 62.720 -0.308 RESID 28 (S): H 9.070 9.070 8.813 0.257 RESID 29 (D): N 120.040 120.040 120.995 -0.955 RESID 29 (D): HA 4.409 4.409 4.540 -0.131 RESID 29 (D): C 178.081 178.081 177.773 0.308 RESID 29 (D): CA 57.769 57.769 57.226 0.543 RESID 29 (D): CB 40.973 40.973 41.468 -0.495 RESID 29 (D): H 8.135 8.135 7.796 0.339 RESID 30 (D): N 120.930 120.930 120.478 0.452 RESID 30 (D): HA 4.361 4.361 4.503 -0.142 RESID 30 (D): C 179.367 179.367 178.971 0.396 RESID 30 (D): CA 57.678 57.678 57.513 0.165 RESID 30 (D): CB 40.986 40.986 41.066 -0.080 RESID 30 (D): H 7.831 7.831 7.529 0.302 RESID 31 (I): N 121.829 121.829 119.797 2.032 RESID 31 (I): HA 3.505 3.505 3.671 -0.166 RESID 31 (I): C 177.197 177.197 177.859 -0.662 RESID 31 (I): CA 65.566 65.566 65.161 0.405 RESID 31 (I): CB 38.370 38.370 36.993 1.377 RESID 31 (I): H 8.155 8.155 7.985 0.170 RESID 32 (K): N 119.499 119.499 118.316 1.183 RESID 32 (K): HA 4.061 4.061 4.297 -0.236 RESID 32 (K): C 178.954 178.954 179.477 -0.523 RESID 32 (K): CA 60.749 60.749 58.629 2.120 RESID 32 (K): CB 32.657 32.657 31.903 0.754 RESID 32 (K): H 8.134 8.134 7.760 0.374 RESID 33 (K): N 118.935 118.935 120.254 -1.319 RESID 33 (K): HA 3.958 3.958 4.131 -0.173 RESID 33 (K): C 179.631 179.631 179.362 0.269 RESID 33 (K): CA 60.008 60.008 58.744 1.264 RESID 33 (K): CB 32.760 32.760 31.690 1.070 RESID 33 (K): H 8.327 8.327 7.746 0.581 RESID 34 (S): N 115.063 115.063 114.041 1.022 RESID 34 (S): HA 4.251 4.251 4.197 0.054 RESID 34 (S): C 176.422 176.422 175.367 1.055 RESID 34 (S): CA 61.804 61.804 60.596 1.208 RESID 34 (S): CB 63.023 63.023 62.786 0.237 RESID 34 (S): H 8.188 8.188 8.389 -0.202 RESID 35 (Y): N 119.277 119.277 120.864 -1.587 RESID 35 (Y): HA 3.881 3.881 4.436 -0.555 RESID 35 (Y): C 175.618 175.618 176.885 -1.267 RESID 35 (Y): CA 61.769 61.769 60.159 1.610 RESID 35 (Y): CB 38.836 38.836 38.772 0.064 RESID 35 (Y): H 8.477 8.477 7.762 0.715 RESID 36 (R): N 116.689 116.689 119.011 -2.322 RESID 36 (R): HA 3.441 3.441 3.320 0.121 RESID 36 (R): C 178.782 178.782 178.308 0.474 RESID 36 (R): CA 59.563 59.563 59.801 -0.238 RESID 36 (R): CB 29.868 29.868 30.158 -0.290 RESID 36 (R): H 7.958 7.958 8.611 -0.653 RESID 37 (K): N 116.988 116.988 116.720 0.268 RESID 37 (K): HA 3.960 3.960 3.966 -0.006 RESID 37 (K): C 179.533 179.533 177.689 1.844 RESID 37 (K): CA 59.394 59.394 58.638 0.756 RESID 37 (K): CB 32.756 32.756 32.056 0.700 RESID 37 (K): H 7.326 7.326 7.773 -0.447 RESID 38 (L): N 120.813 120.813 117.945 2.868 RESID 38 (L): HA 4.018 4.018 4.577 -0.559 RESID 38 (L): C 178.418 178.418 177.364 1.054 RESID 38 (L): CA 57.415 57.415 55.483 1.932 RESID 38 (L): CB 42.325 42.325 42.196 0.129 RESID 38 (L): H 8.283 8.283 7.257 1.026 RESID 39 (A): N 122.663 122.663 123.662 -0.999 RESID 39 (A): HA 3.888 3.888 4.175 -0.287 RESID 39 (A): C 179.307 179.307 179.923 -0.616 RESID 39 (A): CA 55.369 55.369 54.808 0.561 RESID 39 (A): CB 16.964 16.964 18.516 -1.552 RESID 39 (A): H 9.004 9.004 7.868 1.136 RESID 40 (L): N 114.589 114.589 115.785 -1.196 RESID 40 (L): HA 4.019 4.019 4.036 -0.017 RESID 40 (L): C 178.908 178.908 178.199 0.709 RESID 40 (L): CA 57.302 57.302 56.390 0.912 RESID 40 (L): CB 41.988 41.988 39.828 2.160 RESID 40 (L): H 6.909 6.909 7.664 -0.755 RESID 41 (K): N 118.184 118.184 119.602 -1.418 RESID 41 (K): HA 3.827 3.827 4.086 -0.259 RESID 41 (K): C 178.253 178.253 176.777 1.476 RESID 41 (K): CA 58.743 58.743 57.950 0.793 RESID 41 (K): CB 32.937 32.937 32.425 0.512 RESID 41 (K): H 7.172 7.172 8.282 -1.110 RESID 42 (Y): N 113.982 113.982 116.648 -2.666 RESID 42 (Y): HA 4.480 4.480 4.584 -0.104 RESID 42 (Y): C 173.188 173.188 174.882 -1.694 RESID 42 (Y): CA 58.062 58.062 58.242 -0.180 RESID 42 (Y): CB 38.451 38.451 39.430 -0.979 RESID 42 (Y): H 7.749 7.749 7.689 0.060 RESID 43 (H): N 120.738 120.738 121.639 -0.901 RESID 43 (H): HA 3.554 3.554 4.337 -0.783 RESID 43 (H): CA 56.601 56.601 53.698 2.903 RESID 43 (H): CB 30.944 30.944 31.265 -0.321 RESID 43 (H): H 7.181 7.181 7.205 -0.024 RESID 44 (P): HA 4.000 4.000 4.361 -0.361 RESID 44 (P): C 178.984 178.984 177.424 1.560 RESID 44 (P): CA 65.455 65.455 65.017 0.438 RESID 44 (P): CB 31.558 31.558 31.904 -0.346 RESID 45 (D): N 121.038 121.038 116.102 4.936 RESID 45 (D): HA 4.347 4.347 4.316 0.031 RESID 45 (D): C 177.804 177.804 177.203 0.601 RESID 45 (D): CA 56.514 56.514 56.087 0.426 RESID 45 (D): CB 40.045 40.045 40.501 -0.456 RESID 45 (D): H 10.495 10.495 8.322 2.173 RESID 46 (K): N 116.137 116.137 115.829 0.308 RESID 46 (K): HA 4.339 4.339 4.370 -0.031 RESID 46 (K): C 175.542 175.542 176.387 -0.845 RESID 46 (K): CA 54.818 54.818 56.438 -1.620 RESID 46 (K): CB 33.138 33.138 34.267 -1.129 RESID 46 (K): H 7.495 7.495 7.906 -0.411 RESID 47 (N): N 117.774 117.774 118.578 -0.804 RESID 47 (N): HA 5.123 5.123 5.154 -0.031 RESID 47 (N): C 171.456 171.456 172.953 -1.497 RESID 47 (N): CA 51.543 51.543 51.161 0.382 RESID 47 (N): CB 41.347 41.347 39.571 1.776 RESID 47 (N): H 7.472 7.472 7.599 -0.127 RESID 48 (P): HA 4.351 4.351 4.474 -0.123 RESID 48 (P): C 177.232 177.232 177.286 -0.054 RESID 48 (P): CA 64.044 64.044 63.813 0.231 RESID 48 (P): CB 31.559 31.559 32.234 -0.676 RESID 49 (D): N 117.650 117.650 117.887 -0.237 RESID 49 (D): HA 4.381 4.381 4.289 0.092 RESID 49 (D): C 174.704 174.704 174.974 -0.270 RESID 49 (D): CA 54.508 54.508 55.198 -0.690 RESID 49 (D): CB 40.304 40.304 40.342 -0.038 RESID 49 (D): H 8.648 8.648 8.650 -0.002 RESID 50 (N): N 114.697 114.697 117.575 -2.878 RESID 50 (N): HA 5.178 5.178 5.096 0.082 RESID 50 (N): C 173.754 173.754 173.850 -0.096 RESID 50 (N): CA 50.185 50.185 50.846 -0.661 RESID 50 (N): CB 39.524 39.524 38.910 0.614 RESID 50 (N): H 7.358 7.358 7.831 -0.473 RESID 51 (P): HA 4.356 4.356 4.395 -0.039 RESID 51 (P): C 178.252 178.252 178.104 0.148 RESID 51 (P): CA 64.656 64.656 64.198 0.458 RESID 51 (P): CB 32.069 32.069 32.379 -0.310 RESID 52 (E): N 118.533 118.533 119.312 -0.779 RESID 52 (E): HA 4.184 4.184 4.110 0.074 RESID 52 (E): C 178.703 178.703 178.512 0.191 RESID 52 (E): CA 58.865 58.865 58.858 0.007 RESID 52 (E): CB 29.198 29.198 28.959 0.239 RESID 52 (E): H 8.047 8.047 8.277 -0.230 RESID 53 (A): N 122.127 122.127 122.153 -0.026 RESID 53 (A): HA 3.968 3.968 4.213 -0.245 RESID 53 (A): C 178.536 178.536 179.189 -0.653 RESID 53 (A): CA 54.971 54.971 55.240 -0.269 RESID 53 (A): CB 17.817 17.817 18.263 -0.446 RESID 53 (A): H 7.611 7.611 8.267 -0.656 RESID 54 (A): N 119.528 119.528 121.077 -1.549 RESID 54 (A): HA 4.220 4.220 4.124 0.096 RESID 54 (A): C 180.836 180.836 179.402 1.434 RESID 54 (A): CA 55.152 55.152 55.247 -0.095 RESID 54 (A): CB 17.860 17.860 18.390 -0.530 RESID 54 (A): H 7.687 7.687 7.687 0.000 RESID 55 (D): N 120.085 120.085 118.000 2.085 RESID 55 (D): HA 4.410 4.410 4.401 0.009 RESID 55 (D): C 178.919 178.919 178.531 0.388 RESID 55 (D): CA 57.365 57.365 57.393 -0.028 RESID 55 (D): CB 40.282 40.282 40.972 -0.690 RESID 55 (D): H 7.984 7.984 7.637 0.347 RESID 56 (K): N 120.921 120.921 119.391 1.530 RESID 56 (K): HA 3.903 3.903 3.908 -0.005 RESID 56 (K): C 178.810 178.810 178.802 0.008 RESID 56 (K): CA 58.376 58.376 58.852 -0.476 RESID 56 (K): CB 30.911 30.911 31.786 -0.875 RESID 56 (K): H 7.774 7.774 8.046 -0.272 RESID 57 (F): N 120.024 120.024 119.912 0.112 RESID 57 (F): HA 3.999 3.999 4.243 -0.244 RESID 57 (F): C 177.531 177.531 177.211 0.320 RESID 57 (F): CA 61.493 61.493 60.805 0.688 RESID 57 (F): CB 39.055 39.055 39.113 -0.058 RESID 57 (F): H 8.834 8.834 8.835 -0.001 RESID 58 (K): N 119.344 119.344 120.081 -0.737 RESID 58 (K): HA 3.926 3.926 4.002 -0.076 RESID 58 (K): C 179.141 179.141 178.395 0.746 RESID 58 (K): CA 59.907 59.907 59.189 0.718 RESID 58 (K): CB 32.240 32.240 32.432 -0.192 RESID 58 (K): H 7.857 7.857 7.877 -0.020 RESID 59 (E): N 119.706 119.706 119.232 0.474 RESID 59 (E): HA 4.046 4.046 4.099 -0.053 RESID 59 (E): C 180.089 180.089 178.999 1.090 RESID 59 (E): CA 59.400 59.400 58.943 0.458 RESID 59 (E): CB 29.879 29.879 29.419 0.460 RESID 59 (E): H 7.724 7.724 7.805 -0.081 RESID 60 (I): N 119.339 119.339 115.217 4.122 RESID 60 (I): HA 3.663 3.663 3.847 -0.184 RESID 60 (I): C 177.556 177.556 177.208 0.348 RESID 60 (I): CA 65.133 65.133 64.010 1.123 RESID 60 (I): CB 38.449 38.449 37.767 0.682 RESID 60 (I): H 8.378 8.378 8.149 0.229 RESID 61 (N): N 119.914 119.914 117.885 2.029 RESID 61 (N): HA 4.283 4.283 4.141 0.142 RESID 61 (N): C 177.775 177.775 176.164 1.611 RESID 61 (N): CA 56.606 56.606 55.693 0.913 RESID 61 (N): CB 38.219 38.219 38.365 -0.146 RESID 61 (N): H 8.050 8.050 7.814 0.236 RESID 62 (N): N 119.459 119.459 116.381 3.078 RESID 62 (N): HA 4.280 4.280 4.514 -0.234 RESID 62 (N): C 175.797 175.797 176.817 -1.020 RESID 62 (N): CA 56.604 56.604 56.102 0.502 RESID 62 (N): CB 38.787 38.787 38.831 -0.044 RESID 62 (N): H 8.041 8.041 7.234 0.807 RESID 63 (A): N 119.724 119.724 122.033 -2.309 RESID 63 (A): HA 3.666 3.666 3.936 -0.270 RESID 63 (A): C 178.412 178.412 178.268 0.144 RESID 63 (A): CA 55.469 55.469 54.203 1.266 RESID 63 (A): CB 18.577 18.577 18.212 0.365 RESID 63 (A): H 7.879 7.879 7.693 0.186 RESID 64 (H): N 114.572 114.572 119.890 -5.318 RESID 64 (H): HA 3.516 3.516 4.059 -0.543 RESID 64 (H): CA 60.180 60.180 59.263 0.917 RESID 64 (H): CB 29.842 29.842 29.104 0.738 RESID 64 (H): H 8.006 8.006 7.435 0.571 RESID 65 (A): N 122.304 122.304 119.936 2.368 RESID 65 (A): HA 3.478 3.478 3.884 -0.406 RESID 65 (A): C 179.614 179.614 179.351 0.263 RESID 65 (A): CA 54.927 54.927 53.707 1.220 RESID 65 (A): CB 18.014 18.014 19.318 -1.304 RESID 65 (A): H 7.955 7.955 8.742 -0.787 RESID 66 (I): N 116.608 116.608 117.699 -1.091 RESID 66 (I): HA 3.415 3.415 3.741 -0.326 RESID 66 (I): C 176.810 176.810 177.559 -0.749 RESID 66 (I): CA 63.632 63.632 63.404 0.228 RESID 66 (I): CB 37.688 37.688 36.205 1.483 RESID 66 (I): H 7.409 7.409 7.479 -0.070 RESID 67 (L): N 111.695 111.695 116.025 -4.330 RESID 67 (L): HA 3.654 3.654 3.906 -0.252 RESID 67 (L): C 177.460 177.460 178.675 -1.215 RESID 67 (L): CA 56.522 56.522 57.251 -0.729 RESID 67 (L): CB 41.923 41.923 41.684 0.239 RESID 67 (L): H 7.642 7.642 7.359 0.283 RESID 68 (T): N 103.350 103.350 109.563 -6.213 RESID 68 (T): HA 4.052 4.052 4.319 -0.267 RESID 68 (T): C 173.087 173.087 173.630 -0.543 RESID 68 (T): CA 61.460 61.460 62.291 -0.831 RESID 68 (T): CB 69.003 69.003 69.832 -0.829 RESID 68 (T): H 6.992 6.992 7.678 -0.686 RESID 69 (D): N 125.209 125.209 123.969 1.240 RESID 69 (D): HA 4.691 4.691 4.650 0.041 RESID 69 (D): C 174.971 174.971 176.139 -1.168 RESID 69 (D): CA 52.764 52.764 53.126 -0.362 RESID 69 (D): CB 42.661 42.661 41.898 0.763 RESID 69 (D): H 7.134 7.134 8.232 -1.098 RESID 70 (A): N 128.317 128.317 130.356 -2.039 RESID 70 (A): HA 3.890 3.890 4.021 -0.131 RESID 70 (A): C 179.960 179.960 179.099 0.861 RESID 70 (A): CA 55.809 55.809 54.791 1.018 RESID 70 (A): CB 18.483 18.483 18.819 -0.336 RESID 70 (A): H 8.750 8.750 8.798 -0.048 RESID 71 (T): N 113.220 113.220 115.015 -1.795 RESID 71 (T): HA 3.966 3.966 4.052 -0.086 RESID 71 (T): C 177.142 177.142 176.632 0.510 RESID 71 (T): CA 66.023 66.023 66.826 -0.802 RESID 71 (T): CB 68.397 68.397 68.675 -0.278 RESID 71 (T): H 7.955 7.955 8.348 -0.393 RESID 72 (K): N 122.037 122.037 122.142 -0.105 RESID 72 (K): HA 3.855 3.855 4.138 -0.283 RESID 72 (K): C 178.334 178.334 179.100 -0.766 RESID 72 (K): CA 59.919 59.919 59.147 0.772 RESID 72 (K): CB 32.946 32.946 32.013 0.933 RESID 72 (K): H 8.253 8.253 7.724 0.529 RESID 73 (R): N 120.463 120.463 119.481 0.982 RESID 73 (R): HA 3.639 3.639 4.167 -0.528 RESID 73 (R): C 177.355 177.355 178.784 -1.429 RESID 73 (R): CA 60.655 60.655 58.426 2.229 RESID 73 (R): CB 28.808 28.808 29.596 -0.788 RESID 73 (R): H 9.232 9.232 8.530 0.702 RESID 74 (N): N 114.968 114.968 118.265 -3.297 RESID 74 (N): HA 4.420 4.420 4.550 -0.130 RESID 74 (N): C 177.960 177.960 177.582 0.378 RESID 74 (N): CA 56.604 56.604 56.398 0.206 RESID 74 (N): CB 38.661 38.661 38.631 0.030 RESID 74 (N): H 7.537 7.537 7.764 -0.227 RESID 75 (I): N 118.531 118.531 119.730 -1.199 RESID 75 (I): HA 3.660 3.660 3.879 -0.219 RESID 75 (I): C 177.160 177.160 177.580 -0.420 RESID 75 (I): CA 65.134 65.134 63.568 1.566 RESID 75 (I): CB 38.671 38.671 37.974 0.697 RESID 75 (I): H 7.287 7.287 7.979 -0.692 RESID 76 (Y): N 122.674 122.674 121.881 0.793 RESID 76 (Y): HA 3.885 3.885 4.285 -0.400 RESID 76 (Y): C 177.613 177.613 177.391 0.222 RESID 76 (Y): CA 61.717 61.717 61.020 0.697 RESID 76 (Y): CB 39.310 39.310 38.330 0.981 RESID 76 (Y): H 8.933 8.933 8.667 0.266 RESID 77 (D): N 116.921 116.921 117.361 -0.440 RESID 77 (D): HA 4.420 4.420 4.248 0.172 RESID 77 (D): C 177.863 177.863 177.068 0.795 RESID 77 (D): CA 56.621 56.621 55.934 0.687 RESID 77 (D): CB 39.726 39.726 41.045 -1.319 RESID 77 (D): H 9.003 9.003 7.835 1.168 RESID 78 (K): N 117.429 117.429 117.062 0.367 RESID 78 (K): HA 3.933 3.933 4.183 -0.250 RESID 78 (K): C 177.446 177.446 176.931 0.515 RESID 78 (K): CA 58.137 58.137 56.953 1.184 RESID 78 (K): CB 33.982 33.982 34.771 -0.789 RESID 78 (K): H 7.036 7.036 7.704 -0.668 RESID 79 (Y): N 115.750 115.750 119.439 -3.689 RESID 79 (Y): HA 4.659 4.659 4.655 0.004 RESID 79 (Y): C 175.863 175.863 176.130 -0.267 RESID 79 (Y): CA 56.617 56.617 57.595 -0.978 RESID 79 (Y): CB 42.109 42.109 39.538 2.571 RESID 79 (Y): H 8.381 8.381 8.496 -0.115 RESID 80 (G): N 110.036 110.036 110.235 -0.199 RESID 80 (G): C 174.776 174.776 175.472 -0.696 RESID 80 (G): CA 45.309 45.309 45.101 0.208 RESID 80 (G): H 8.256 8.256 8.596 -0.340 RESID 81 (S): N 123.218 123.218 116.472 6.746 RESID 81 (S): HA 4.238 4.238 4.386 -0.148 RESID 81 (S): C 178.239 178.239 177.289 0.950 RESID 81 (S): CA 65.413 65.413 61.273 4.140 RESID 81 (S): CB 63.134 63.134 62.992 0.142 RESID 81 (S): H 9.624 9.624 8.540 1.084 RESID 82 (L): N 123.646 123.646 121.184 2.462 RESID 82 (L): HA 4.237 4.237 4.219 0.018 RESID 82 (L): C 178.015 178.015 178.229 -0.214 RESID 82 (L): CA 58.128 58.128 58.219 -0.091 RESID 82 (L): CB 41.623 41.623 41.463 0.160 RESID 82 (L): H 9.236 9.236 7.955 1.281 RESID 83 (G): N 105.974 105.974 106.515 -0.541 RESID 83 (G): C 174.858 174.858 176.338 -1.480 RESID 83 (G): CA 47.774 47.774 47.250 0.524 RESID 83 (G): H 7.515 7.515 8.319 -0.804 RESID 84 (L): N 119.433 119.433 122.810 -3.377 RESID 84 (L): HA 4.069 4.069 4.089 -0.020 RESID 84 (L): C 179.079 179.079 178.689 0.390 RESID 84 (L): CA 57.585 57.585 57.539 0.046 RESID 84 (L): CB 41.471 41.471 41.892 -0.421 RESID 84 (L): H 7.778 7.778 8.085 -0.307 RESID 85 (Y): N 121.542 121.542 120.605 0.937 RESID 85 (Y): HA 4.232 4.232 4.119 0.113 RESID 85 (Y): C 177.459 177.459 176.855 0.604 RESID 85 (Y): CA 61.132 61.132 61.258 -0.126 RESID 85 (Y): CB 38.557 38.557 38.343 0.214 RESID 85 (Y): H 7.896 7.896 8.619 -0.723 RESID 86 (V): N 120.172 120.172 117.433 2.739 RESID 86 (V): HA 3.227 3.227 3.792 -0.565 RESID 86 (V): C 178.004 178.004 177.338 0.666 RESID 86 (V): CA 66.465 66.465 63.499 2.966 RESID 86 (V): CB 31.405 31.405 32.742 -1.337 RESID 86 (V): H 8.490 8.490 7.773 0.717 RESID 87 (A): N 121.524 121.524 123.434 -1.910 RESID 87 (A): HA 3.691 3.691 4.242 -0.551 RESID 87 (A): C 179.885 179.885 179.167 0.718 RESID 87 (A): CA 54.528 54.528 55.134 -0.606 RESID 87 (A): CB 18.190 18.190 18.843 -0.653 RESID 87 (A): H 8.338 8.338 8.627 -0.289 RESID 88 (E): N 117.850 117.850 117.558 0.292 RESID 88 (E): HA 3.859 3.859 4.056 -0.197 RESID 88 (E): C 178.059 178.059 178.492 -0.433 RESID 88 (E): CA 58.750 58.750 58.681 0.069 RESID 88 (E): CB 29.509 29.509 29.270 0.239 RESID 88 (E): H 7.794 7.794 8.519 -0.725 RESID 89 (Q): N 116.020 116.020 117.154 -1.134 RESID 89 (Q): HA 3.661 3.661 4.013 -0.352 RESID 89 (Q): C 177.587 177.587 176.961 0.626 RESID 89 (Q): CA 57.104 57.104 57.652 -0.548 RESID 89 (Q): CB 28.684 28.684 28.999 -0.315 RESID 89 (Q): H 7.708 7.708 7.564 0.144 RESID 90 (F): N 114.406 114.406 116.000 -1.594 RESID 90 (F): HA 4.703 4.703 4.668 0.035 RESID 90 (F): C 176.259 176.259 175.517 0.742 RESID 90 (F): CA 57.368 57.368 59.026 -1.658 RESID 90 (F): CB 40.165 40.165 41.330 -1.165 RESID 90 (F): H 8.227 8.227 8.124 0.103 RESID 91 (G): N 111.190 111.190 107.822 3.368 RESID 91 (G): C 175.285 175.285 173.551 1.734 RESID 91 (G): CA 45.021 45.021 44.900 0.121 RESID 91 (G): H 7.630 7.630 7.748 -0.118 RESID 92 (E): N 123.544 123.544 123.573 -0.029 RESID 92 (E): HA 3.807 3.807 4.190 -0.383 RESID 92 (E): C 177.916 177.916 176.440 1.476 RESID 92 (E): CA 59.398 59.398 58.302 1.096 RESID 92 (E): CB 29.534 29.534 29.701 -0.167 RESID 92 (E): H 8.799 8.799 8.781 0.018 RESID 93 (E): N 118.412 118.412 115.906 2.506 RESID 93 (E): HA 4.185 4.185 4.181 0.004 RESID 93 (E): C 176.779 176.779 176.955 -0.176 RESID 93 (E): CA 57.821 57.821 57.938 -0.117 RESID 93 (E): CB 28.796 28.796 29.174 -0.378 RESID 93 (E): H 9.413 9.413 8.483 0.930 RESID 94 (N): N 116.594 116.594 116.330 0.264 RESID 94 (N): HA 4.915 4.915 4.788 0.127 RESID 94 (N): C 175.691 175.691 177.239 -1.548 RESID 94 (N): CA 53.301 53.301 54.834 -1.533 RESID 94 (N): CB 39.786 39.786 40.253 -0.467 RESID 94 (N): H 7.826 7.826 7.877 -0.051 RESID 95 (V): N 120.021 120.021 116.433 3.588 RESID 95 (V): HA 3.681 3.681 4.223 -0.542 RESID 95 (V): C 176.290 176.290 177.188 -0.898 RESID 95 (V): CA 65.581 65.581 64.584 0.997 RESID 95 (V): CB 32.012 32.012 32.069 -0.057 RESID 95 (V): H 7.375 7.375 8.368 -0.993 RESID 96 (N): N 116.386 116.386 119.974 -3.588 RESID 96 (N): HA 4.437 4.437 4.575 -0.138 RESID 96 (N): C 176.755 176.755 176.953 -0.198 RESID 96 (N): CA 55.782 55.782 56.560 -0.778 RESID 96 (N): CB 38.094 38.094 38.077 0.017 RESID 96 (N): H 8.336 8.336 7.829 0.507 RESID 97 (T): N 111.167 111.167 111.348 -0.181 RESID 97 (T): HA 3.978 3.978 4.212 -0.234 RESID 97 (T): C 174.623 174.623 174.714 -0.091 RESID 97 (T): CA 63.526 63.526 64.313 -0.787 RESID 97 (T): CB 69.072 69.072 68.683 0.389 RESID 97 (T): H 7.561 7.561 8.072 -0.511 RESID 98 (Y): N 120.595 120.595 120.256 0.339 RESID 98 (Y): HA 3.959 3.959 4.490 -0.531 RESID 98 (Y): C 175.446 175.446 176.183 -0.737 RESID 98 (Y): CA 59.747 59.747 59.028 0.719 RESID 98 (Y): CB 39.033 39.033 39.994 -0.961 RESID 98 (Y): H 7.493 7.493 7.769 -0.276 RESID 99 (F): N 117.597 117.597 118.627 -1.030 RESID 99 (F): HA 4.467 4.467 4.094 0.373 RESID 99 (F): C 174.617 174.617 174.712 -0.095 RESID 99 (F): CA 58.158 58.158 59.715 -1.558 RESID 99 (F): CB 40.378 40.378 38.592 1.786 RESID 99 (F): H 7.391 7.391 8.304 -0.913 N HA C CA CB H RESID 2 (A): 4.826 -0.014 0.167 0.552 -0.174 1.042 RESID 3 (D): -4.848 -0.086 -1.178 -1.034 -0.402 -0.337 RESID 4 (Q): -2.798 -0.027 -0.602 -1.817 0.643 -0.319 RESID 5 (R): 4.231 -0.036 0.540 1.223 1.182 0.208 RESID 6 (Q): 3.926 -0.038 0.545 -0.938 1.126 0.558 RESID 7 (R): -0.945 -0.353 0.069 -0.107 0.339 -0.569 RESID 8 (S): 1.612 -0.071 -1.253 -1.272 2.470 0.543 RESID 12 (S): -2.013 -0.359 0.099 0.232 0.256 -0.351 RESID 13 (G): 7.220 ----- -2.467 0.496 ----- 2.201 RESID 14 (E): -4.954 0.297 2.029 -1.510 4.812 0.187 RESID 15 (S): 8.344 -0.211 2.117 5.794 -1.487 2.315 RESID 16 (L): 0.274 -0.017 0.504 -0.951 -0.471 1.321 RESID 17 (Y): 1.258 -0.893 1.219 2.865 -0.286 -1.349 RESID 18 (H): -0.855 0.273 ----- -0.367 -2.632 0.495 RESID 19 (V): 2.879 -0.041 -0.939 0.128 -0.461 -0.143 RESID 20 (L): 2.983 -0.384 -0.884 -0.995 0.094 -0.794 RESID 21 (G): 0.140 ----- 0.453 1.061 ----- 0.062 RESID 22 (L): -1.314 0.019 0.851 -1.570 0.525 0.177 RESID 23 (D): 0.396 -0.063 -0.698 -1.919 1.258 -0.381 RESID 24 (K): -2.676 -1.668 0.379 -0.685 2.432 -0.690 RESID 25 (N): -3.239 -0.290 -0.384 -0.420 -1.497 -0.317 RESID 26 (A): -0.087 -0.140 1.351 1.635 0.522 -0.088 RESID 27 (T): 3.114 0.085 -0.079 -0.040 1.299 0.744 RESID 28 (S): 0.937 -0.267 1.097 0.373 -0.308 0.257 RESID 29 (D): -0.955 -0.131 0.308 0.543 -0.495 0.339 RESID 30 (D): 0.452 -0.142 0.396 0.165 -0.080 0.302 RESID 31 (I): 2.032 -0.166 -0.662 0.405 1.377 0.170 RESID 32 (K): 1.183 -0.236 -0.523 2.120 0.754 0.374 RESID 33 (K): -1.319 -0.173 0.269 1.264 1.070 0.581 RESID 34 (S): 1.022 0.054 1.055 1.208 0.237 -0.202 RESID 35 (Y): -1.587 -0.555 -1.267 1.610 0.064 0.715 RESID 36 (R): -2.322 0.121 0.474 -0.238 -0.290 -0.653 RESID 37 (K): 0.268 -0.006 1.844 0.756 0.700 -0.447 RESID 38 (L): 2.868 -0.559 1.054 1.932 0.129 1.026 RESID 39 (A): -0.999 -0.287 -0.616 0.561 -1.552 1.136 RESID 40 (L): -1.196 -0.017 0.709 0.912 2.160 -0.755 RESID 41 (K): -1.418 -0.259 1.476 0.793 0.512 -1.110 RESID 42 (Y): -2.666 -0.104 -1.694 -0.180 -0.979 0.060 RESID 43 (H): -0.901 -0.783 ----- 2.903 -0.321 -0.024 RESID 44 (P): ----- -0.361 1.560 0.438 -0.346 ----- RESID 45 (D): 4.936 0.031 0.601 0.426 -0.456 2.173 RESID 46 (K): 0.308 -0.031 -0.845 -1.620 -1.129 -0.411 RESID 47 (N): -0.804 -0.031 -1.497 0.382 1.776 -0.127 RESID 48 (P): ----- -0.123 -0.054 0.231 -0.676 ----- RESID 49 (D): -0.237 0.092 -0.270 -0.690 -0.038 -0.002 RESID 50 (N): -2.878 0.082 -0.096 -0.661 0.614 -0.473 RESID 51 (P): ----- -0.039 0.148 0.458 -0.310 ----- RESID 52 (E): -0.779 0.074 0.191 0.007 0.239 -0.230 RESID 53 (A): -0.026 -0.245 -0.653 -0.269 -0.446 -0.656 RESID 54 (A): -1.549 0.096 1.434 -0.095 -0.530 0.000 RESID 55 (D): 2.085 0.009 0.388 -0.028 -0.690 0.347 RESID 56 (K): 1.530 -0.005 0.008 -0.476 -0.875 -0.272 RESID 57 (F): 0.112 -0.244 0.320 0.688 -0.058 -0.001 RESID 58 (K): -0.737 -0.076 0.746 0.718 -0.192 -0.020 RESID 59 (E): 0.474 -0.053 1.090 0.458 0.460 -0.081 RESID 60 (I): 4.122 -0.184 0.348 1.123 0.682 0.229 RESID 61 (N): 2.029 0.142 1.611 0.913 -0.146 0.236 RESID 62 (N): 3.078 -0.234 -1.020 0.502 -0.044 0.807 RESID 63 (A): -2.309 -0.270 0.144 1.266 0.365 0.186 RESID 64 (H): -5.318 -0.543 ----- 0.917 0.738 0.571 RESID 65 (A): 2.368 -0.406 0.263 1.220 -1.304 -0.787 RESID 66 (I): -1.091 -0.326 -0.749 0.228 1.483 -0.070 RESID 67 (L): -4.330 -0.252 -1.215 -0.729 0.239 0.283 RESID 68 (T): -6.213 -0.267 -0.543 -0.831 -0.829 -0.686 RESID 69 (D): 1.240 0.041 -1.168 -0.362 0.763 -1.098 RESID 70 (A): -2.039 -0.131 0.861 1.018 -0.336 -0.048 RESID 71 (T): -1.795 -0.086 0.510 -0.802 -0.278 -0.393 RESID 72 (K): -0.105 -0.283 -0.766 0.772 0.933 0.529 RESID 73 (R): 0.982 -0.528 -1.429 2.229 -0.788 0.702 RESID 74 (N): -3.297 -0.130 0.378 0.206 0.030 -0.227 RESID 75 (I): -1.199 -0.219 -0.420 1.566 0.697 -0.692 RESID 76 (Y): 0.793 -0.400 0.222 0.697 0.981 0.266 RESID 77 (D): -0.440 0.172 0.795 0.687 -1.319 1.168 RESID 78 (K): 0.367 -0.250 0.515 1.184 -0.789 -0.668 RESID 79 (Y): -3.689 0.004 -0.267 -0.978 2.571 -0.115 RESID 80 (G): -0.199 ----- -0.696 0.208 ----- -0.340 RESID 81 (S): 6.746 -0.148 0.950 4.140 0.142 1.084 RESID 82 (L): 2.462 0.018 -0.214 -0.091 0.160 1.281 RESID 83 (G): -0.541 ----- -1.480 0.524 ----- -0.804 RESID 84 (L): -3.377 -0.020 0.390 0.046 -0.421 -0.307 RESID 85 (Y): 0.937 0.113 0.604 -0.126 0.214 -0.723 RESID 86 (V): 2.739 -0.565 0.666 2.966 -1.337 0.717 RESID 87 (A): -1.910 -0.551 0.718 -0.606 -0.653 -0.289 RESID 88 (E): 0.292 -0.197 -0.433 0.069 0.239 -0.725 RESID 89 (Q): -1.134 -0.352 0.626 -0.548 -0.315 0.144 RESID 90 (F): -1.594 0.035 0.742 -1.658 -1.165 0.103 RESID 91 (G): 3.368 ----- 1.734 0.121 ----- -0.118 RESID 92 (E): -0.029 -0.383 1.476 1.096 -0.167 0.018 RESID 93 (E): 2.506 0.004 -0.176 -0.117 -0.378 0.930 RESID 94 (N): 0.264 0.127 -1.548 -1.533 -0.467 -0.051 RESID 95 (V): 3.588 -0.542 -0.898 0.997 -0.057 -0.993 RESID 96 (N): -3.588 -0.138 -0.198 -0.778 0.017 0.507 RESID 97 (T): -0.181 -0.234 -0.091 -0.787 0.389 -0.511 RESID 98 (Y): 0.339 -0.531 -0.737 0.719 -0.961 -0.276 RESID 99 (F): -1.030 0.373 -0.095 -1.558 1.786 -0.913 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 92 Average Difference: -0.088 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 101 Average Difference: 0.173 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 93 Average Difference: -0.046 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 96 Average Difference: -0.290 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 91 Average Difference: -0.116 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 92 Average Difference: -0.059 +/- 0.707 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 3.933 0.097 RESID 1 (M): C 172.238 172.238 174.226 -1.988 RESID 1 (M): CA 55.003 55.003 57.667 -2.664 RESID 1 (M): CB 32.969 32.969 31.970 0.999 RESID 2 (A): N 126.897 126.897 124.682 2.215 RESID 2 (A): HA 4.299 4.299 4.381 -0.082 RESID 2 (A): C 176.894 176.894 176.208 0.686 RESID 2 (A): CA 52.535 52.535 51.727 0.808 RESID 2 (A): CB 19.138 19.138 19.427 -0.289 RESID 2 (A): H 8.666 8.666 7.738 0.928 RESID 3 (D): N 120.071 120.071 122.793 -2.722 RESID 3 (D): HA 4.468 4.468 4.832 -0.364 RESID 3 (D): C 176.349 176.349 178.083 -1.734 RESID 3 (D): CA 54.251 54.251 52.505 1.746 RESID 3 (D): CB 41.147 41.147 43.256 -2.109 RESID 3 (D): H 8.330 8.330 8.360 -0.030 RESID 4 (Q): N 120.940 120.940 120.566 0.374 RESID 4 (Q): HA 4.230 4.230 4.181 0.049 RESID 4 (Q): C 176.109 176.109 177.347 -1.238 RESID 4 (Q): CA 56.053 56.053 57.907 -1.854 RESID 4 (Q): CB 29.217 29.217 28.846 0.371 RESID 4 (Q): H 8.341 8.341 8.837 -0.496 RESID 5 (R): N 121.419 121.419 117.541 3.878 RESID 5 (R): HA 4.199 4.199 4.421 -0.222 RESID 5 (R): C 176.414 176.414 175.873 0.541 RESID 5 (R): CA 56.460 56.460 54.783 1.677 RESID 5 (R): CB 30.536 30.536 30.260 0.276 RESID 5 (R): H 8.298 8.298 8.691 -0.393 RESID 6 (Q): N 120.823 120.823 115.151 5.672 RESID 6 (Q): HA 4.142 4.142 4.107 0.035 RESID 6 (Q): C 175.835 175.835 176.182 -0.347 RESID 6 (Q): CA 56.027 56.027 56.939 -0.912 RESID 6 (Q): CB 28.991 28.991 27.197 1.794 RESID 6 (Q): H 8.288 8.288 7.761 0.527 RESID 7 (R): N 121.497 121.497 118.959 2.538 RESID 7 (R): HA 4.239 4.239 4.329 -0.090 RESID 7 (R): C 176.109 176.109 177.059 -0.950 RESID 7 (R): CA 56.075 56.075 56.934 -0.859 RESID 7 (R): CB 30.913 30.913 30.634 0.279 RESID 7 (R): H 8.127 8.127 8.639 -0.512 RESID 8 (S): N 117.424 117.424 114.256 3.168 RESID 8 (S): HA 4.457 4.457 4.440 0.017 RESID 8 (S): C 173.743 173.743 174.114 -0.371 RESID 8 (S): CA 57.277 57.277 59.399 -2.122 RESID 8 (S): CB 65.869 65.869 63.668 2.201 RESID 8 (S): H 8.701 8.701 7.928 0.773 RESID 12 (S): N 118.043 118.043 118.441 -0.398 RESID 12 (S): HA 4.415 4.415 4.888 -0.473 RESID 12 (S): C 175.451 175.451 175.441 0.010 RESID 12 (S): CA 58.897 58.897 58.144 0.753 RESID 12 (S): CB 65.004 65.004 64.267 0.737 RESID 12 (S): H 8.114 8.114 8.026 0.088 RESID 13 (G): N 119.209 119.209 111.720 7.489 RESID 13 (G): C 173.208 173.208 175.669 -2.461 RESID 13 (G): CA 47.220 47.220 46.572 0.649 RESID 13 (G): H 11.145 11.145 9.044 2.101 RESID 14 (E): N 114.736 114.736 120.056 -5.320 RESID 14 (E): HA 4.706 4.706 4.294 0.412 RESID 14 (E): C 179.762 179.762 177.611 2.151 RESID 14 (E): CA 56.887 56.887 58.440 -1.553 RESID 14 (E): CB 33.808 33.808 29.022 4.786 RESID 14 (E): H 8.819 8.819 8.608 0.211 RESID 15 (S): N 121.815 121.815 113.862 7.953 RESID 15 (S): HA 3.996 3.996 4.089 -0.093 RESID 15 (S): C 177.835 177.835 175.783 2.052 RESID 15 (S): CA 64.134 64.134 58.313 5.821 RESID 15 (S): CB 61.933 61.933 63.486 -1.553 RESID 15 (S): H 9.877 9.877 7.496 2.381 RESID 16 (L): N 122.781 122.781 121.880 0.901 RESID 16 (L): HA 3.918 3.918 3.921 -0.003 RESID 16 (L): C 178.520 178.520 178.058 0.462 RESID 16 (L): CA 57.487 57.487 58.318 -0.831 RESID 16 (L): CB 41.022 41.022 41.375 -0.353 RESID 16 (L): H 9.039 9.039 7.456 1.583 RESID 17 (Y): N 113.879 113.879 112.639 1.240 RESID 17 (Y): HA 3.692 3.692 4.618 -0.926 RESID 17 (Y): C 179.459 179.459 178.342 1.117 RESID 17 (Y): CA 62.280 62.280 59.322 2.958 RESID 17 (Y): CB 37.124 37.124 37.350 -0.226 RESID 17 (Y): H 6.659 6.659 7.823 -1.164 RESID 18 (H): N 117.389 117.389 119.101 -1.712 RESID 18 (H): HA 4.602 4.602 4.419 0.183 RESID 18 (H): CA 58.136 58.136 58.754 -0.618 RESID 18 (H): CB 28.081 28.081 30.519 -2.438 RESID 18 (H): H 7.925 7.925 7.397 0.528 RESID 19 (V): N 121.341 121.341 117.041 4.300 RESID 19 (V): HA 3.707 3.707 3.753 -0.046 RESID 19 (V): C 176.333 176.333 176.365 -0.032 RESID 19 (V): CA 65.840 65.840 65.830 0.010 RESID 19 (V): CB 31.422 31.422 32.474 -1.052 RESID 19 (V): H 7.872 7.872 8.017 -0.145 RESID 20 (L): N 114.766 114.766 111.130 3.636 RESID 20 (L): HA 4.329 4.329 4.674 -0.345 RESID 20 (L): C 176.081 176.081 177.140 -1.059 RESID 20 (L): CA 53.508 53.508 54.181 -0.673 RESID 20 (L): CB 42.723 42.723 42.846 -0.123 RESID 20 (L): H 6.604 6.604 7.297 -0.693 RESID 21 (G): N 109.076 109.076 108.823 0.253 RESID 21 (G): C 174.358 174.358 173.762 0.596 RESID 21 (G): CA 46.360 46.360 45.237 1.123 RESID 21 (G): H 7.941 7.941 7.911 0.030 RESID 22 (L): N 119.508 119.508 120.842 -1.334 RESID 22 (L): HA 4.743 4.743 4.721 0.022 RESID 22 (L): C 174.915 174.915 174.053 0.862 RESID 22 (L): CA 52.887 52.887 54.396 -1.509 RESID 22 (L): CB 46.070 46.070 45.568 0.502 RESID 22 (L): H 7.821 7.821 7.687 0.134 RESID 23 (D): N 118.798 118.798 120.153 -1.355 RESID 23 (D): HA 4.662 4.662 4.770 -0.108 RESID 23 (D): C 175.124 175.124 176.135 -1.011 RESID 23 (D): CA 52.211 52.211 53.879 -1.668 RESID 23 (D): CB 43.333 43.333 42.024 1.309 RESID 23 (D): H 8.015 8.015 8.556 -0.541 RESID 24 (K): N 116.031 116.031 120.155 -4.124 RESID 24 (K): HA 2.198 2.198 3.869 -1.671 RESID 24 (K): C 175.965 175.965 175.477 0.488 RESID 24 (K): CA 57.408 57.408 57.982 -0.574 RESID 24 (K): CB 32.423 32.423 29.787 2.636 RESID 24 (K): H 7.852 7.852 8.639 -0.787 RESID 25 (N): N 114.282 114.282 117.125 -2.843 RESID 25 (N): HA 4.447 4.447 4.711 -0.264 RESID 25 (N): C 175.173 175.173 175.592 -0.419 RESID 25 (N): CA 52.944 52.944 53.645 -0.701 RESID 25 (N): CB 37.763 37.763 38.916 -1.153 RESID 25 (N): H 7.591 7.591 7.968 -0.377 RESID 26 (A): N 122.946 122.946 123.149 -0.203 RESID 26 (A): HA 4.359 4.359 4.417 -0.058 RESID 26 (A): C 177.963 177.963 176.622 1.341 RESID 26 (A): CA 52.934 52.934 51.649 1.285 RESID 26 (A): CB 20.958 20.958 20.358 0.600 RESID 26 (A): H 7.565 7.565 7.660 -0.095 RESID 27 (T): N 112.986 112.986 110.358 2.628 RESID 27 (T): HA 4.588 4.588 4.425 0.163 RESID 27 (T): C 176.027 176.027 176.208 -0.181 RESID 27 (T): CA 60.422 60.422 60.748 -0.326 RESID 27 (T): CB 71.773 71.773 70.838 0.935 RESID 27 (T): H 9.054 9.054 8.148 0.906 RESID 28 (S): N 115.865 115.865 115.015 0.850 RESID 28 (S): HA 3.914 3.914 4.176 -0.262 RESID 28 (S): C 176.652 176.652 175.392 1.260 RESID 28 (S): CA 62.453 62.453 61.134 1.319 RESID 28 (S): CB 62.412 62.412 62.566 -0.154 RESID 28 (S): H 9.070 9.070 8.758 0.312 RESID 29 (D): N 120.040 120.040 122.158 -2.118 RESID 29 (D): HA 4.409 4.409 4.585 -0.176 RESID 29 (D): C 178.081 178.081 177.995 0.086 RESID 29 (D): CA 57.769 57.769 58.012 -0.243 RESID 29 (D): CB 40.973 40.973 41.188 -0.214 RESID 29 (D): H 8.135 8.135 7.748 0.387 RESID 30 (D): N 120.930 120.930 120.636 0.294 RESID 30 (D): HA 4.361 4.361 4.533 -0.172 RESID 30 (D): C 179.367 179.367 178.761 0.606 RESID 30 (D): CA 57.678 57.678 57.241 0.437 RESID 30 (D): CB 40.986 40.986 40.955 0.031 RESID 30 (D): H 7.831 7.831 7.675 0.156 RESID 31 (I): N 121.829 121.829 119.995 1.834 RESID 31 (I): HA 3.505 3.505 3.666 -0.161 RESID 31 (I): C 177.197 177.197 177.815 -0.618 RESID 31 (I): CA 65.566 65.566 64.976 0.590 RESID 31 (I): CB 38.370 38.370 36.959 1.411 RESID 31 (I): H 8.155 8.155 7.890 0.265 RESID 32 (K): N 119.499 119.499 118.197 1.302 RESID 32 (K): HA 4.061 4.061 4.299 -0.238 RESID 32 (K): C 178.954 178.954 179.459 -0.505 RESID 32 (K): CA 60.749 60.749 58.671 2.078 RESID 32 (K): CB 32.657 32.657 31.981 0.676 RESID 32 (K): H 8.134 8.134 7.657 0.477 RESID 33 (K): N 118.935 118.935 119.852 -0.917 RESID 33 (K): HA 3.958 3.958 4.151 -0.193 RESID 33 (K): C 179.631 179.631 179.209 0.422 RESID 33 (K): CA 60.008 60.008 58.669 1.339 RESID 33 (K): CB 32.760 32.760 31.696 1.064 RESID 33 (K): H 8.327 8.327 7.595 0.732 RESID 34 (S): N 115.063 115.063 114.089 0.974 RESID 34 (S): HA 4.251 4.251 4.233 0.018 RESID 34 (S): C 176.422 176.422 175.609 0.813 RESID 34 (S): CA 61.804 61.804 60.947 0.857 RESID 34 (S): CB 63.023 63.023 62.892 0.131 RESID 34 (S): H 8.188 8.188 8.321 -0.133 RESID 35 (Y): N 119.277 119.277 121.331 -2.054 RESID 35 (Y): HA 3.881 3.881 4.384 -0.503 RESID 35 (Y): C 175.618 175.618 177.219 -1.601 RESID 35 (Y): CA 61.769 61.769 60.717 1.052 RESID 35 (Y): CB 38.836 38.836 38.794 0.042 RESID 35 (Y): H 8.477 8.477 7.335 1.142 RESID 36 (R): N 116.689 116.689 118.926 -2.237 RESID 36 (R): HA 3.441 3.441 3.453 -0.012 RESID 36 (R): C 178.782 178.782 178.355 0.427 RESID 36 (R): CA 59.563 59.563 59.806 -0.243 RESID 36 (R): CB 29.868 29.868 30.195 -0.327 RESID 36 (R): H 7.958 7.958 8.284 -0.326 RESID 37 (K): N 116.988 116.988 117.074 -0.086 RESID 37 (K): HA 3.960 3.960 4.027 -0.067 RESID 37 (K): C 179.533 179.533 177.700 1.833 RESID 37 (K): CA 59.394 59.394 58.710 0.684 RESID 37 (K): CB 32.756 32.756 32.066 0.690 RESID 37 (K): H 7.326 7.326 7.682 -0.356 RESID 38 (L): N 120.813 120.813 117.821 2.992 RESID 38 (L): HA 4.018 4.018 4.620 -0.602 RESID 38 (L): C 178.418 178.418 177.221 1.197 RESID 38 (L): CA 57.415 57.415 55.441 1.974 RESID 38 (L): CB 42.325 42.325 41.998 0.327 RESID 38 (L): H 8.283 8.283 7.362 0.921 RESID 39 (A): N 122.663 122.663 123.860 -1.197 RESID 39 (A): HA 3.888 3.888 4.170 -0.282 RESID 39 (A): C 179.307 179.307 179.856 -0.549 RESID 39 (A): CA 55.369 55.369 54.745 0.624 RESID 39 (A): CB 16.964 16.964 18.568 -1.604 RESID 39 (A): H 9.004 9.004 7.897 1.107 RESID 40 (L): N 114.589 114.589 116.190 -1.601 RESID 40 (L): HA 4.019 4.019 4.144 -0.125 RESID 40 (L): C 178.908 178.908 177.493 1.415 RESID 40 (L): CA 57.302 57.302 56.277 1.025 RESID 40 (L): CB 41.988 41.988 39.819 2.169 RESID 40 (L): H 6.909 6.909 7.646 -0.737 RESID 41 (K): N 118.184 118.184 118.562 -0.378 RESID 41 (K): HA 3.827 3.827 3.974 -0.147 RESID 41 (K): C 178.253 178.253 177.266 0.987 RESID 41 (K): CA 58.743 58.743 58.901 -0.158 RESID 41 (K): CB 32.937 32.937 32.442 0.495 RESID 41 (K): H 7.172 7.172 8.151 -0.979 RESID 42 (Y): N 113.982 113.982 114.901 -0.919 RESID 42 (Y): HA 4.480 4.480 4.560 -0.080 RESID 42 (Y): C 173.188 173.188 175.717 -2.529 RESID 42 (Y): CA 58.062 58.062 58.795 -0.733 RESID 42 (Y): CB 38.451 38.451 39.929 -1.478 RESID 42 (Y): H 7.749 7.749 7.721 0.028 RESID 43 (H): N 120.738 120.738 122.262 -1.524 RESID 43 (H): HA 3.554 3.554 4.141 -0.587 RESID 43 (H): CA 56.601 56.601 54.496 2.105 RESID 43 (H): CB 30.944 30.944 30.898 0.045 RESID 43 (H): H 7.181 7.181 7.453 -0.272 RESID 44 (P): HA 4.000 4.000 4.374 -0.374 RESID 44 (P): C 178.984 178.984 177.231 1.753 RESID 44 (P): CA 65.455 65.455 65.112 0.343 RESID 44 (P): CB 31.558 31.558 31.847 -0.289 RESID 45 (D): N 121.038 121.038 115.934 5.104 RESID 45 (D): HA 4.347 4.347 4.269 0.078 RESID 45 (D): C 177.804 177.804 177.068 0.736 RESID 45 (D): CA 56.514 56.514 56.038 0.476 RESID 45 (D): CB 40.045 40.045 40.369 -0.324 RESID 45 (D): H 10.495 10.495 8.123 2.372 RESID 46 (K): N 116.137 116.137 115.788 0.349 RESID 46 (K): HA 4.339 4.339 4.366 -0.027 RESID 46 (K): C 175.542 175.542 176.363 -0.821 RESID 46 (K): CA 54.818 54.818 56.379 -1.561 RESID 46 (K): CB 33.138 33.138 34.362 -1.224 RESID 46 (K): H 7.495 7.495 7.888 -0.393 RESID 47 (N): N 117.774 117.774 118.732 -0.958 RESID 47 (N): HA 5.123 5.123 5.144 -0.021 RESID 47 (N): C 171.456 171.456 172.944 -1.488 RESID 47 (N): CA 51.543 51.543 51.144 0.399 RESID 47 (N): CB 41.347 41.347 39.556 1.791 RESID 47 (N): H 7.472 7.472 7.672 -0.200 RESID 48 (P): HA 4.351 4.351 4.469 -0.118 RESID 48 (P): C 177.232 177.232 177.322 -0.090 RESID 48 (P): CA 64.044 64.044 63.833 0.211 RESID 48 (P): CB 31.559 31.559 32.243 -0.684 RESID 49 (D): N 117.650 117.650 117.689 -0.039 RESID 49 (D): HA 4.381 4.381 4.295 0.086 RESID 49 (D): C 174.704 174.704 174.973 -0.269 RESID 49 (D): CA 54.508 54.508 55.224 -0.716 RESID 49 (D): CB 40.304 40.304 40.346 -0.042 RESID 49 (D): H 8.648 8.648 8.648 0.000 RESID 50 (N): N 114.697 114.697 117.696 -2.999 RESID 50 (N): HA 5.178 5.178 5.100 0.078 RESID 50 (N): C 173.754 173.754 173.835 -0.081 RESID 50 (N): CA 50.185 50.185 50.761 -0.576 RESID 50 (N): CB 39.524 39.524 38.817 0.707 RESID 50 (N): H 7.358 7.358 7.780 -0.422 RESID 51 (P): HA 4.356 4.356 4.367 -0.011 RESID 51 (P): C 178.252 178.252 178.162 0.090 RESID 51 (P): CA 64.656 64.656 64.313 0.343 RESID 51 (P): CB 32.069 32.069 32.362 -0.293 RESID 52 (E): N 118.533 118.533 119.250 -0.717 RESID 52 (E): HA 4.184 4.184 4.099 0.085 RESID 52 (E): C 178.703 178.703 178.608 0.095 RESID 52 (E): CA 58.865 58.865 58.953 -0.088 RESID 52 (E): CB 29.198 29.198 29.052 0.146 RESID 52 (E): H 8.047 8.047 8.269 -0.222 RESID 53 (A): N 122.127 122.127 121.920 0.207 RESID 53 (A): HA 3.968 3.968 4.306 -0.338 RESID 53 (A): C 178.536 178.536 179.468 -0.932 RESID 53 (A): CA 54.971 54.971 55.152 -0.181 RESID 53 (A): CB 17.817 17.817 18.180 -0.363 RESID 53 (A): H 7.611 7.611 8.352 -0.741 RESID 54 (A): N 119.528 119.528 120.331 -0.803 RESID 54 (A): HA 4.220 4.220 4.119 0.101 RESID 54 (A): C 180.836 180.836 179.303 1.533 RESID 54 (A): CA 55.152 55.152 55.380 -0.228 RESID 54 (A): CB 17.860 17.860 18.190 -0.330 RESID 54 (A): H 7.687 7.687 7.691 -0.004 RESID 55 (D): N 120.085 120.085 118.423 1.662 RESID 55 (D): HA 4.410 4.410 4.443 -0.033 RESID 55 (D): C 178.919 178.919 178.498 0.421 RESID 55 (D): CA 57.365 57.365 57.310 0.055 RESID 55 (D): CB 40.282 40.282 40.840 -0.558 RESID 55 (D): H 7.984 7.984 7.634 0.350 RESID 56 (K): N 120.921 120.921 119.344 1.577 RESID 56 (K): HA 3.903 3.903 3.933 -0.030 RESID 56 (K): C 178.810 178.810 178.755 0.055 RESID 56 (K): CA 58.376 58.376 58.710 -0.334 RESID 56 (K): CB 30.911 30.911 31.875 -0.964 RESID 56 (K): H 7.774 7.774 8.216 -0.442 RESID 57 (F): N 120.024 120.024 119.930 0.094 RESID 57 (F): HA 3.999 3.999 4.223 -0.224 RESID 57 (F): C 177.531 177.531 177.125 0.406 RESID 57 (F): CA 61.493 61.493 60.923 0.570 RESID 57 (F): CB 39.055 39.055 39.132 -0.077 RESID 57 (F): H 8.834 8.834 8.812 0.022 RESID 58 (K): N 119.344 119.344 120.259 -0.915 RESID 58 (K): HA 3.926 3.926 3.930 -0.004 RESID 58 (K): C 179.141 179.141 178.096 1.045 RESID 58 (K): CA 59.907 59.907 59.185 0.722 RESID 58 (K): CB 32.240 32.240 32.417 -0.177 RESID 58 (K): H 7.857 7.857 7.696 0.161 RESID 59 (E): N 119.706 119.706 119.355 0.351 RESID 59 (E): HA 4.046 4.046 4.089 -0.043 RESID 59 (E): C 180.089 180.089 178.979 1.110 RESID 59 (E): CA 59.400 59.400 58.936 0.464 RESID 59 (E): CB 29.879 29.879 29.434 0.445 RESID 59 (E): H 7.724 7.724 7.918 -0.194 RESID 60 (I): N 119.339 119.339 115.380 3.959 RESID 60 (I): HA 3.663 3.663 3.826 -0.163 RESID 60 (I): C 177.556 177.556 177.250 0.306 RESID 60 (I): CA 65.133 65.133 63.981 1.152 RESID 60 (I): CB 38.449 38.449 37.773 0.676 RESID 60 (I): H 8.378 8.378 8.199 0.179 RESID 61 (N): N 119.914 119.914 117.916 1.998 RESID 61 (N): HA 4.283 4.283 4.282 0.001 RESID 61 (N): C 177.775 177.775 176.470 1.305 RESID 61 (N): CA 56.606 56.606 55.965 0.641 RESID 61 (N): CB 38.219 38.219 38.372 -0.153 RESID 61 (N): H 8.050 8.050 7.834 0.216 RESID 62 (N): N 119.459 119.459 117.590 1.869 RESID 62 (N): HA 4.280 4.280 4.454 -0.174 RESID 62 (N): C 175.797 175.797 177.033 -1.236 RESID 62 (N): CA 56.604 56.604 56.220 0.384 RESID 62 (N): CB 38.787 38.787 38.800 -0.013 RESID 62 (N): H 8.041 8.041 7.413 0.628 RESID 63 (A): N 119.724 119.724 121.594 -1.870 RESID 63 (A): HA 3.666 3.666 3.918 -0.252 RESID 63 (A): C 178.412 178.412 178.300 0.112 RESID 63 (A): CA 55.469 55.469 54.199 1.270 RESID 63 (A): CB 18.577 18.577 18.204 0.373 RESID 63 (A): H 7.879 7.879 7.540 0.339 RESID 64 (H): N 114.572 114.572 119.761 -5.189 RESID 64 (H): HA 3.516 3.516 4.068 -0.552 RESID 64 (H): CA 60.180 60.180 59.199 0.981 RESID 64 (H): CB 29.842 29.842 29.070 0.772 RESID 64 (H): H 8.006 8.006 7.452 0.554 RESID 65 (A): N 122.304 122.304 119.457 2.847 RESID 65 (A): HA 3.478 3.478 3.807 -0.329 RESID 65 (A): C 179.614 179.614 178.897 0.717 RESID 65 (A): CA 54.927 54.927 53.712 1.215 RESID 65 (A): CB 18.014 18.014 19.595 -1.581 RESID 65 (A): H 7.955 7.955 8.372 -0.417 RESID 66 (I): N 116.608 116.608 117.552 -0.944 RESID 66 (I): HA 3.415 3.415 3.734 -0.319 RESID 66 (I): C 176.810 176.810 177.563 -0.753 RESID 66 (I): CA 63.632 63.632 63.405 0.227 RESID 66 (I): CB 37.688 37.688 36.143 1.545 RESID 66 (I): H 7.409 7.409 7.481 -0.072 RESID 67 (L): N 111.695 111.695 116.837 -5.142 RESID 67 (L): HA 3.654 3.654 3.999 -0.345 RESID 67 (L): C 177.460 177.460 178.961 -1.501 RESID 67 (L): CA 56.522 56.522 57.341 -0.819 RESID 67 (L): CB 41.923 41.923 41.752 0.171 RESID 67 (L): H 7.642 7.642 7.448 0.194 RESID 68 (T): N 103.350 103.350 109.163 -5.813 RESID 68 (T): HA 4.052 4.052 4.307 -0.255 RESID 68 (T): C 173.087 173.087 173.672 -0.585 RESID 68 (T): CA 61.460 61.460 62.169 -0.709 RESID 68 (T): CB 69.003 69.003 69.766 -0.763 RESID 68 (T): H 6.992 6.992 7.575 -0.583 RESID 69 (D): N 125.209 125.209 122.903 2.306 RESID 69 (D): HA 4.691 4.691 4.727 -0.036 RESID 69 (D): C 174.971 174.971 175.886 -0.915 RESID 69 (D): CA 52.764 52.764 53.224 -0.460 RESID 69 (D): CB 42.661 42.661 42.853 -0.192 RESID 69 (D): H 7.134 7.134 7.930 -0.796 RESID 70 (A): N 128.317 128.317 129.627 -1.310 RESID 70 (A): HA 3.890 3.890 4.101 -0.211 RESID 70 (A): C 179.960 179.960 179.034 0.926 RESID 70 (A): CA 55.809 55.809 54.749 1.060 RESID 70 (A): CB 18.483 18.483 18.883 -0.400 RESID 70 (A): H 8.750 8.750 8.853 -0.103 RESID 71 (T): N 113.220 113.220 116.203 -2.983 RESID 71 (T): HA 3.966 3.966 4.035 -0.069 RESID 71 (T): C 177.142 177.142 176.789 0.353 RESID 71 (T): CA 66.023 66.023 66.705 -0.682 RESID 71 (T): CB 68.397 68.397 68.637 -0.240 RESID 71 (T): H 7.955 7.955 7.977 -0.022 RESID 72 (K): N 122.037 122.037 121.945 0.092 RESID 72 (K): HA 3.855 3.855 4.132 -0.277 RESID 72 (K): C 178.334 178.334 179.195 -0.861 RESID 72 (K): CA 59.919 59.919 59.026 0.893 RESID 72 (K): CB 32.946 32.946 32.001 0.945 RESID 72 (K): H 8.253 8.253 8.746 -0.493 RESID 73 (R): N 120.463 120.463 119.315 1.148 RESID 73 (R): HA 3.639 3.639 4.202 -0.563 RESID 73 (R): C 177.355 177.355 178.835 -1.480 RESID 73 (R): CA 60.655 60.655 58.555 2.100 RESID 73 (R): CB 28.808 28.808 29.648 -0.840 RESID 73 (R): H 9.232 9.232 8.282 0.950 RESID 74 (N): N 114.968 114.968 117.498 -2.530 RESID 74 (N): HA 4.420 4.420 4.651 -0.231 RESID 74 (N): C 177.960 177.960 177.195 0.765 RESID 74 (N): CA 56.604 56.604 55.825 0.779 RESID 74 (N): CB 38.661 38.661 38.284 0.377 RESID 74 (N): H 7.537 7.537 7.848 -0.311 RESID 75 (I): N 118.531 118.531 120.505 -1.974 RESID 75 (I): HA 3.660 3.660 4.003 -0.343 RESID 75 (I): C 177.160 177.160 177.432 -0.272 RESID 75 (I): CA 65.134 65.134 63.239 1.895 RESID 75 (I): CB 38.671 38.671 38.087 0.584 RESID 75 (I): H 7.287 7.287 7.909 -0.622 RESID 76 (Y): N 122.674 122.674 122.455 0.219 RESID 76 (Y): HA 3.885 3.885 4.246 -0.361 RESID 76 (Y): C 177.613 177.613 177.553 0.060 RESID 76 (Y): CA 61.717 61.717 61.150 0.567 RESID 76 (Y): CB 39.310 39.310 38.154 1.156 RESID 76 (Y): H 8.933 8.933 8.636 0.297 RESID 77 (D): N 116.921 116.921 117.166 -0.245 RESID 77 (D): HA 4.420 4.420 4.090 0.330 RESID 77 (D): C 177.863 177.863 176.819 1.044 RESID 77 (D): CA 56.621 56.621 56.002 0.619 RESID 77 (D): CB 39.726 39.726 40.784 -1.058 RESID 77 (D): H 9.003 9.003 7.869 1.134 RESID 78 (K): N 117.429 117.429 118.159 -0.730 RESID 78 (K): HA 3.933 3.933 4.179 -0.246 RESID 78 (K): C 177.446 177.446 176.867 0.579 RESID 78 (K): CA 58.137 58.137 57.009 1.128 RESID 78 (K): CB 33.982 33.982 34.744 -0.762 RESID 78 (K): H 7.036 7.036 7.799 -0.763 RESID 79 (Y): N 115.750 115.750 119.567 -3.817 RESID 79 (Y): HA 4.659 4.659 4.714 -0.055 RESID 79 (Y): C 175.863 175.863 175.931 -0.068 RESID 79 (Y): CA 56.617 56.617 57.089 -0.472 RESID 79 (Y): CB 42.109 42.109 39.206 2.903 RESID 79 (Y): H 8.381 8.381 8.537 -0.156 RESID 80 (G): N 110.036 110.036 110.768 -0.732 RESID 80 (G): C 174.776 174.776 175.488 -0.712 RESID 80 (G): CA 45.309 45.309 45.340 -0.031 RESID 80 (G): H 8.256 8.256 8.616 -0.360 RESID 81 (S): N 123.218 123.218 115.808 7.410 RESID 81 (S): HA 4.238 4.238 4.518 -0.280 RESID 81 (S): C 178.239 178.239 176.630 1.609 RESID 81 (S): CA 65.413 65.413 61.373 4.040 RESID 81 (S): CB 63.134 63.134 63.137 -0.003 RESID 81 (S): H 9.624 9.624 8.461 1.163 RESID 82 (L): N 123.646 123.646 120.906 2.740 RESID 82 (L): HA 4.237 4.237 4.197 0.040 RESID 82 (L): C 178.015 178.015 178.539 -0.524 RESID 82 (L): CA 58.128 58.128 58.454 -0.326 RESID 82 (L): CB 41.623 41.623 41.524 0.099 RESID 82 (L): H 9.236 9.236 8.080 1.156 RESID 83 (G): N 105.974 105.974 106.505 -0.531 RESID 83 (G): C 174.858 174.858 176.405 -1.547 RESID 83 (G): CA 47.774 47.774 47.311 0.463 RESID 83 (G): H 7.515 7.515 8.397 -0.882 RESID 84 (L): N 119.433 119.433 122.599 -3.166 RESID 84 (L): HA 4.069 4.069 4.124 -0.055 RESID 84 (L): C 179.079 179.079 178.609 0.470 RESID 84 (L): CA 57.585 57.585 57.345 0.240 RESID 84 (L): CB 41.471 41.471 41.934 -0.463 RESID 84 (L): H 7.778 7.778 7.997 -0.219 RESID 85 (Y): N 121.542 121.542 120.602 0.940 RESID 85 (Y): HA 4.232 4.232 4.120 0.112 RESID 85 (Y): C 177.459 177.459 176.725 0.734 RESID 85 (Y): CA 61.132 61.132 61.126 0.007 RESID 85 (Y): CB 38.557 38.557 38.258 0.299 RESID 85 (Y): H 7.896 7.896 8.365 -0.469 RESID 86 (V): N 120.172 120.172 117.257 2.915 RESID 86 (V): HA 3.227 3.227 3.707 -0.480 RESID 86 (V): C 178.004 178.004 177.139 0.865 RESID 86 (V): CA 66.465 66.465 63.255 3.210 RESID 86 (V): CB 31.405 31.405 32.563 -1.158 RESID 86 (V): H 8.490 8.490 7.699 0.791 RESID 87 (A): N 121.524 121.524 123.213 -1.689 RESID 87 (A): HA 3.691 3.691 4.332 -0.641 RESID 87 (A): C 179.885 179.885 178.916 0.969 RESID 87 (A): CA 54.528 54.528 54.884 -0.356 RESID 87 (A): CB 18.190 18.190 18.997 -0.807 RESID 87 (A): H 8.338 8.338 8.390 -0.052 RESID 88 (E): N 117.850 117.850 117.859 -0.009 RESID 88 (E): HA 3.859 3.859 4.041 -0.182 RESID 88 (E): C 178.059 178.059 178.731 -0.672 RESID 88 (E): CA 58.750 58.750 58.925 -0.175 RESID 88 (E): CB 29.509 29.509 29.244 0.265 RESID 88 (E): H 7.794 7.794 8.560 -0.766 RESID 89 (Q): N 116.020 116.020 117.785 -1.765 RESID 89 (Q): HA 3.661 3.661 4.061 -0.400 RESID 89 (Q): C 177.587 177.587 177.287 0.300 RESID 89 (Q): CA 57.104 57.104 57.877 -0.773 RESID 89 (Q): CB 28.684 28.684 28.888 -0.204 RESID 89 (Q): H 7.708 7.708 7.600 0.108 RESID 90 (F): N 114.406 114.406 116.495 -2.089 RESID 90 (F): HA 4.703 4.703 4.614 0.089 RESID 90 (F): C 176.259 176.259 175.675 0.584 RESID 90 (F): CA 57.368 57.368 59.191 -1.823 RESID 90 (F): CB 40.165 40.165 40.899 -0.734 RESID 90 (F): H 8.227 8.227 8.186 0.041 RESID 91 (G): N 111.190 111.190 107.557 3.633 RESID 91 (G): C 175.285 175.285 173.966 1.319 RESID 91 (G): CA 45.021 45.021 44.709 0.312 RESID 91 (G): H 7.630 7.630 7.583 0.047 RESID 92 (E): N 123.544 123.544 124.784 -1.240 RESID 92 (E): HA 3.807 3.807 4.149 -0.342 RESID 92 (E): C 177.916 177.916 177.303 0.613 RESID 92 (E): CA 59.398 59.398 59.173 0.225 RESID 92 (E): CB 29.534 29.534 29.833 -0.299 RESID 92 (E): H 8.799 8.799 8.890 -0.091 RESID 93 (E): N 118.412 118.412 116.252 2.160 RESID 93 (E): HA 4.185 4.185 4.133 0.052 RESID 93 (E): C 176.779 176.779 177.196 -0.417 RESID 93 (E): CA 57.821 57.821 58.604 -0.783 RESID 93 (E): CB 28.796 28.796 29.038 -0.242 RESID 93 (E): H 9.413 9.413 8.635 0.778 RESID 94 (N): N 116.594 116.594 116.561 0.033 RESID 94 (N): HA 4.915 4.915 4.763 0.152 RESID 94 (N): C 175.691 175.691 177.420 -1.729 RESID 94 (N): CA 53.301 53.301 54.925 -1.624 RESID 94 (N): CB 39.786 39.786 40.112 -0.326 RESID 94 (N): H 7.826 7.826 7.890 -0.064 RESID 95 (V): N 120.021 120.021 116.091 3.930 RESID 95 (V): HA 3.681 3.681 4.386 -0.705 RESID 95 (V): C 176.290 176.290 177.446 -1.156 RESID 95 (V): CA 65.581 65.581 65.520 0.061 RESID 95 (V): CB 32.012 32.012 32.512 -0.500 RESID 95 (V): H 7.375 7.375 8.259 -0.884 RESID 96 (N): N 116.386 116.386 117.851 -1.465 RESID 96 (N): HA 4.437 4.437 4.567 -0.130 RESID 96 (N): C 176.755 176.755 176.846 -0.091 RESID 96 (N): CA 55.782 55.782 56.506 -0.724 RESID 96 (N): CB 38.094 38.094 38.116 -0.022 RESID 96 (N): H 8.336 8.336 7.906 0.430 RESID 97 (T): N 111.167 111.167 111.760 -0.593 RESID 97 (T): HA 3.978 3.978 4.151 -0.173 RESID 97 (T): C 174.623 174.623 174.527 0.096 RESID 97 (T): CA 63.526 63.526 63.641 -0.115 RESID 97 (T): CB 69.072 69.072 68.584 0.488 RESID 97 (T): H 7.561 7.561 7.773 -0.212 RESID 98 (Y): N 120.595 120.595 118.856 1.739 RESID 98 (Y): HA 3.959 3.959 4.357 -0.398 RESID 98 (Y): C 175.446 175.446 175.873 -0.427 RESID 98 (Y): CA 59.747 59.747 59.676 0.071 RESID 98 (Y): CB 39.033 39.033 39.489 -0.456 RESID 98 (Y): H 7.493 7.493 7.619 -0.126 RESID 99 (F): N 117.597 117.597 116.867 0.730 RESID 99 (F): HA 4.467 4.467 4.642 -0.175 RESID 99 (F): C 174.617 174.617 175.201 -0.584 RESID 99 (F): CA 58.158 58.158 58.436 -0.278 RESID 99 (F): CB 40.378 40.378 40.035 0.343 RESID 99 (F): H 7.391 7.391 8.202 -0.811 N HA C CA CB H RESID 2 (A): 2.215 -0.082 0.686 0.808 -0.289 0.928 RESID 3 (D): -2.722 -0.364 -1.734 1.746 -2.109 -0.030 RESID 4 (Q): 0.374 0.049 -1.238 -1.854 0.371 -0.496 RESID 5 (R): 3.878 -0.222 0.541 1.677 0.276 -0.393 RESID 6 (Q): 5.672 0.035 -0.347 -0.912 1.794 0.527 RESID 7 (R): 2.538 -0.090 -0.950 -0.859 0.279 -0.512 RESID 8 (S): 3.168 0.017 -0.371 -2.122 2.201 0.773 RESID 12 (S): -0.398 -0.473 0.010 0.753 0.737 0.088 RESID 13 (G): 7.489 ----- -2.461 0.649 ----- 2.101 RESID 14 (E): -5.320 0.412 2.151 -1.553 4.786 0.211 RESID 15 (S): 7.953 -0.093 2.052 5.821 -1.553 2.381 RESID 16 (L): 0.901 -0.003 0.462 -0.831 -0.353 1.583 RESID 17 (Y): 1.240 -0.926 1.117 2.958 -0.226 -1.164 RESID 18 (H): -1.712 0.183 ----- -0.618 -2.438 0.528 RESID 19 (V): 4.300 -0.046 -0.032 0.010 -1.052 -0.145 RESID 20 (L): 3.636 -0.345 -1.059 -0.673 -0.123 -0.693 RESID 21 (G): 0.253 ----- 0.596 1.123 ----- 0.030 RESID 22 (L): -1.334 0.022 0.862 -1.509 0.502 0.134 RESID 23 (D): -1.355 -0.108 -1.011 -1.668 1.309 -0.541 RESID 24 (K): -4.124 -1.671 0.488 -0.574 2.636 -0.787 RESID 25 (N): -2.843 -0.264 -0.419 -0.701 -1.153 -0.377 RESID 26 (A): -0.203 -0.058 1.341 1.285 0.600 -0.095 RESID 27 (T): 2.628 0.163 -0.181 -0.326 0.935 0.906 RESID 28 (S): 0.850 -0.262 1.260 1.319 -0.154 0.312 RESID 29 (D): -2.118 -0.176 0.086 -0.243 -0.214 0.387 RESID 30 (D): 0.294 -0.172 0.606 0.437 0.031 0.156 RESID 31 (I): 1.834 -0.161 -0.618 0.590 1.411 0.265 RESID 32 (K): 1.302 -0.238 -0.505 2.078 0.676 0.477 RESID 33 (K): -0.917 -0.193 0.422 1.339 1.064 0.732 RESID 34 (S): 0.974 0.018 0.813 0.857 0.131 -0.133 RESID 35 (Y): -2.054 -0.503 -1.601 1.052 0.042 1.142 RESID 36 (R): -2.237 -0.012 0.427 -0.243 -0.327 -0.326 RESID 37 (K): -0.086 -0.067 1.833 0.684 0.690 -0.356 RESID 38 (L): 2.992 -0.602 1.197 1.974 0.327 0.921 RESID 39 (A): -1.197 -0.282 -0.549 0.624 -1.604 1.107 RESID 40 (L): -1.601 -0.125 1.415 1.025 2.169 -0.737 RESID 41 (K): -0.378 -0.147 0.987 -0.158 0.495 -0.979 RESID 42 (Y): -0.919 -0.080 -2.529 -0.733 -1.478 0.028 RESID 43 (H): -1.524 -0.587 ----- 2.105 0.045 -0.272 RESID 44 (P): ----- -0.374 1.753 0.343 -0.289 ----- RESID 45 (D): 5.104 0.078 0.736 0.476 -0.324 2.372 RESID 46 (K): 0.349 -0.027 -0.821 -1.561 -1.224 -0.393 RESID 47 (N): -0.958 -0.021 -1.488 0.399 1.791 -0.200 RESID 48 (P): ----- -0.118 -0.090 0.211 -0.684 ----- RESID 49 (D): -0.039 0.086 -0.269 -0.716 -0.042 0.000 RESID 50 (N): -2.999 0.078 -0.081 -0.576 0.707 -0.422 RESID 51 (P): ----- -0.011 0.090 0.343 -0.293 ----- RESID 52 (E): -0.717 0.085 0.095 -0.088 0.146 -0.222 RESID 53 (A): 0.207 -0.338 -0.932 -0.181 -0.363 -0.741 RESID 54 (A): -0.803 0.101 1.533 -0.228 -0.330 -0.004 RESID 55 (D): 1.662 -0.033 0.421 0.055 -0.558 0.350 RESID 56 (K): 1.577 -0.030 0.055 -0.334 -0.964 -0.442 RESID 57 (F): 0.094 -0.224 0.406 0.570 -0.077 0.022 RESID 58 (K): -0.915 -0.004 1.045 0.722 -0.177 0.161 RESID 59 (E): 0.351 -0.043 1.110 0.464 0.445 -0.194 RESID 60 (I): 3.959 -0.163 0.306 1.152 0.676 0.179 RESID 61 (N): 1.998 0.001 1.305 0.641 -0.153 0.216 RESID 62 (N): 1.869 -0.174 -1.236 0.384 -0.013 0.628 RESID 63 (A): -1.870 -0.252 0.112 1.270 0.373 0.339 RESID 64 (H): -5.189 -0.552 ----- 0.981 0.772 0.554 RESID 65 (A): 2.847 -0.329 0.717 1.215 -1.581 -0.417 RESID 66 (I): -0.944 -0.319 -0.753 0.227 1.545 -0.072 RESID 67 (L): -5.142 -0.345 -1.501 -0.819 0.171 0.194 RESID 68 (T): -5.813 -0.255 -0.585 -0.709 -0.763 -0.583 RESID 69 (D): 2.306 -0.036 -0.915 -0.460 -0.192 -0.796 RESID 70 (A): -1.310 -0.211 0.926 1.060 -0.400 -0.103 RESID 71 (T): -2.983 -0.069 0.353 -0.682 -0.240 -0.022 RESID 72 (K): 0.092 -0.277 -0.861 0.893 0.945 -0.493 RESID 73 (R): 1.148 -0.563 -1.480 2.100 -0.840 0.950 RESID 74 (N): -2.530 -0.231 0.765 0.779 0.377 -0.311 RESID 75 (I): -1.974 -0.343 -0.272 1.895 0.584 -0.622 RESID 76 (Y): 0.219 -0.361 0.060 0.567 1.156 0.297 RESID 77 (D): -0.245 0.330 1.044 0.619 -1.058 1.134 RESID 78 (K): -0.730 -0.246 0.579 1.128 -0.762 -0.763 RESID 79 (Y): -3.817 -0.055 -0.068 -0.472 2.903 -0.156 RESID 80 (G): -0.732 ----- -0.712 -0.031 ----- -0.360 RESID 81 (S): 7.410 -0.280 1.609 4.040 -0.003 1.163 RESID 82 (L): 2.740 0.040 -0.524 -0.326 0.099 1.156 RESID 83 (G): -0.531 ----- -1.547 0.463 ----- -0.882 RESID 84 (L): -3.166 -0.055 0.470 0.240 -0.463 -0.219 RESID 85 (Y): 0.940 0.112 0.734 0.007 0.299 -0.469 RESID 86 (V): 2.915 -0.480 0.865 3.210 -1.158 0.791 RESID 87 (A): -1.689 -0.641 0.969 -0.356 -0.807 -0.052 RESID 88 (E): -0.009 -0.182 -0.672 -0.175 0.265 -0.766 RESID 89 (Q): -1.765 -0.400 0.300 -0.773 -0.204 0.108 RESID 90 (F): -2.089 0.089 0.584 -1.823 -0.734 0.041 RESID 91 (G): 3.633 ----- 1.319 0.312 ----- 0.047 RESID 92 (E): -1.240 -0.342 0.613 0.225 -0.299 -0.091 RESID 93 (E): 2.160 0.052 -0.417 -0.783 -0.242 0.778 RESID 94 (N): 0.033 0.152 -1.729 -1.624 -0.326 -0.064 RESID 95 (V): 3.930 -0.705 -1.156 0.061 -0.500 -0.884 RESID 96 (N): -1.465 -0.130 -0.091 -0.724 -0.022 0.430 RESID 97 (T): -0.593 -0.173 0.096 -0.115 0.488 -0.212 RESID 98 (Y): 1.739 -0.398 -0.427 0.071 -0.456 -0.126 RESID 99 (F): 0.730 -0.175 -0.584 -0.278 0.343 -0.811 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 92 Average Difference: -0.209 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 101 Average Difference: 0.178 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 93 Average Difference: -0.038 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 96 Average Difference: -0.270 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 91 Average Difference: -0.099 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 92 Average Difference: -0.084 +/- 0.702 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.654 -0.624 RESID 1 (M): C 172.238 172.238 174.779 -2.541 RESID 1 (M): CA 55.003 55.003 53.536 1.467 RESID 1 (M): CB 32.969 32.969 32.075 0.894 RESID 2 (A): N 126.897 126.897 128.371 -1.474 RESID 2 (A): HA 4.299 4.299 4.602 -0.303 RESID 2 (A): C 176.894 176.894 176.653 0.241 RESID 2 (A): CA 52.535 52.535 51.970 0.565 RESID 2 (A): CB 19.138 19.138 19.853 -0.715 RESID 2 (A): H 8.666 8.666 8.592 0.074 RESID 3 (D): N 120.071 120.071 125.750 -5.679 RESID 3 (D): HA 4.468 4.468 4.730 -0.262 RESID 3 (D): C 176.349 176.349 176.924 -0.575 RESID 3 (D): CA 54.251 54.251 53.788 0.463 RESID 3 (D): CB 41.147 41.147 42.111 -0.964 RESID 3 (D): H 8.330 8.330 8.648 -0.318 RESID 4 (Q): N 120.940 120.940 123.125 -2.185 RESID 4 (Q): HA 4.230 4.230 4.225 0.005 RESID 4 (Q): C 176.109 176.109 177.211 -1.102 RESID 4 (Q): CA 56.053 56.053 57.212 -1.159 RESID 4 (Q): CB 29.217 29.217 28.415 0.802 RESID 4 (Q): H 8.341 8.341 8.757 -0.416 RESID 5 (R): N 121.419 121.419 117.870 3.549 RESID 5 (R): HA 4.199 4.199 4.157 0.042 RESID 5 (R): C 176.414 176.414 176.126 0.288 RESID 5 (R): CA 56.460 56.460 56.846 -0.386 RESID 5 (R): CB 30.536 30.536 30.282 0.254 RESID 5 (R): H 8.298 8.298 8.311 -0.013 RESID 6 (Q): N 120.823 120.823 116.053 4.770 RESID 6 (Q): HA 4.142 4.142 4.094 0.048 RESID 6 (Q): C 175.835 175.835 175.554 0.281 RESID 6 (Q): CA 56.027 56.027 56.562 -0.535 RESID 6 (Q): CB 28.991 28.991 27.630 1.361 RESID 6 (Q): H 8.288 8.288 7.826 0.462 RESID 7 (R): N 121.497 121.497 122.022 -0.525 RESID 7 (R): HA 4.239 4.239 4.517 -0.278 RESID 7 (R): C 176.109 176.109 176.225 -0.116 RESID 7 (R): CA 56.075 56.075 57.046 -0.971 RESID 7 (R): CB 30.913 30.913 30.194 0.719 RESID 7 (R): H 8.127 8.127 8.764 -0.637 RESID 8 (S): N 117.424 117.424 116.398 1.026 RESID 8 (S): HA 4.457 4.457 4.549 -0.092 RESID 8 (S): C 173.743 173.743 174.406 -0.663 RESID 8 (S): CA 57.277 57.277 58.511 -1.234 RESID 8 (S): CB 65.869 65.869 63.379 2.490 RESID 8 (S): H 8.701 8.701 8.134 0.567 RESID 12 (S): N 118.043 118.043 120.177 -2.134 RESID 12 (S): HA 4.415 4.415 4.799 -0.384 RESID 12 (S): C 175.451 175.451 175.553 -0.102 RESID 12 (S): CA 58.897 58.897 58.422 0.475 RESID 12 (S): CB 65.004 65.004 64.648 0.356 RESID 12 (S): H 8.114 8.114 8.161 -0.047 RESID 13 (G): N 119.209 119.209 112.010 7.199 RESID 13 (G): C 173.208 173.208 175.671 -2.463 RESID 13 (G): CA 47.220 47.220 46.529 0.692 RESID 13 (G): H 11.145 11.145 8.999 2.146 RESID 14 (E): N 114.736 114.736 120.431 -5.695 RESID 14 (E): HA 4.706 4.706 4.390 0.316 RESID 14 (E): C 179.762 179.762 178.319 1.443 RESID 14 (E): CA 56.887 56.887 58.524 -1.637 RESID 14 (E): CB 33.808 33.808 29.111 4.697 RESID 14 (E): H 8.819 8.819 8.747 0.072 RESID 15 (S): N 121.815 121.815 114.848 6.967 RESID 15 (S): HA 3.996 3.996 4.343 -0.347 RESID 15 (S): C 177.835 177.835 175.432 2.403 RESID 15 (S): CA 64.134 64.134 58.167 5.966 RESID 15 (S): CB 61.933 61.933 63.257 -1.324 RESID 15 (S): H 9.877 9.877 7.588 2.289 RESID 16 (L): N 122.781 122.781 122.296 0.485 RESID 16 (L): HA 3.918 3.918 3.975 -0.057 RESID 16 (L): C 178.520 178.520 177.994 0.526 RESID 16 (L): CA 57.487 57.487 58.458 -0.971 RESID 16 (L): CB 41.022 41.022 41.403 -0.381 RESID 16 (L): H 9.039 9.039 7.986 1.053 RESID 17 (Y): N 113.879 113.879 114.281 -0.402 RESID 17 (Y): HA 3.692 3.692 4.706 -1.014 RESID 17 (Y): C 179.459 179.459 178.216 1.243 RESID 17 (Y): CA 62.280 62.280 59.267 3.014 RESID 17 (Y): CB 37.124 37.124 37.165 -0.041 RESID 17 (Y): H 6.659 6.659 8.239 -1.580 RESID 18 (H): N 117.389 117.389 117.494 -0.105 RESID 18 (H): HA 4.602 4.602 4.141 0.461 RESID 18 (H): CA 58.136 58.136 57.446 0.690 RESID 18 (H): CB 28.081 28.081 30.345 -2.264 RESID 18 (H): H 7.925 7.925 7.422 0.503 RESID 19 (V): N 121.341 121.341 117.819 3.522 RESID 19 (V): HA 3.707 3.707 3.732 -0.025 RESID 19 (V): C 176.333 176.333 176.537 -0.204 RESID 19 (V): CA 65.840 65.840 65.979 -0.139 RESID 19 (V): CB 31.422 31.422 32.280 -0.858 RESID 19 (V): H 7.872 7.872 8.060 -0.188 RESID 20 (L): N 114.766 114.766 110.588 4.178 RESID 20 (L): HA 4.329 4.329 4.692 -0.363 RESID 20 (L): C 176.081 176.081 176.779 -0.698 RESID 20 (L): CA 53.508 53.508 54.023 -0.515 RESID 20 (L): CB 42.723 42.723 43.017 -0.294 RESID 20 (L): H 6.604 6.604 7.264 -0.660 RESID 21 (G): N 109.076 109.076 108.428 0.648 RESID 21 (G): C 174.358 174.358 173.698 0.660 RESID 21 (G): CA 46.360 46.360 45.202 1.158 RESID 21 (G): H 7.941 7.941 7.763 0.178 RESID 22 (L): N 119.508 119.508 120.834 -1.326 RESID 22 (L): HA 4.743 4.743 4.694 0.049 RESID 22 (L): C 174.915 174.915 174.056 0.859 RESID 22 (L): CA 52.887 52.887 54.563 -1.677 RESID 22 (L): CB 46.070 46.070 45.504 0.566 RESID 22 (L): H 7.821 7.821 7.805 0.016 RESID 23 (D): N 118.798 118.798 119.939 -1.141 RESID 23 (D): HA 4.662 4.662 4.786 -0.124 RESID 23 (D): C 175.124 175.124 176.187 -1.063 RESID 23 (D): CA 52.211 52.211 53.925 -1.714 RESID 23 (D): CB 43.333 43.333 42.191 1.142 RESID 23 (D): H 8.015 8.015 8.552 -0.537 RESID 24 (K): N 116.031 116.031 119.421 -3.390 RESID 24 (K): HA 2.198 2.198 3.906 -1.708 RESID 24 (K): C 175.965 175.965 175.542 0.423 RESID 24 (K): CA 57.408 57.408 58.130 -0.722 RESID 24 (K): CB 32.423 32.423 29.656 2.767 RESID 24 (K): H 7.852 7.852 8.561 -0.709 RESID 25 (N): N 114.282 114.282 117.820 -3.538 RESID 25 (N): HA 4.447 4.447 4.721 -0.274 RESID 25 (N): C 175.173 175.173 175.758 -0.585 RESID 25 (N): CA 52.944 52.944 53.472 -0.528 RESID 25 (N): CB 37.763 37.763 39.111 -1.348 RESID 25 (N): H 7.591 7.591 7.911 -0.320 RESID 26 (A): N 122.946 122.946 123.738 -0.792 RESID 26 (A): HA 4.359 4.359 4.379 -0.020 RESID 26 (A): C 177.963 177.963 177.053 0.910 RESID 26 (A): CA 52.934 52.934 51.845 1.089 RESID 26 (A): CB 20.958 20.958 19.911 1.047 RESID 26 (A): H 7.565 7.565 7.751 -0.186 RESID 27 (T): N 112.986 112.986 111.173 1.813 RESID 27 (T): HA 4.588 4.588 4.448 0.140 RESID 27 (T): C 176.027 176.027 176.007 0.020 RESID 27 (T): CA 60.422 60.422 61.122 -0.700 RESID 27 (T): CB 71.773 71.773 70.511 1.262 RESID 27 (T): H 9.054 9.054 8.249 0.805 RESID 28 (S): N 115.865 115.865 115.325 0.540 RESID 28 (S): HA 3.914 3.914 4.161 -0.247 RESID 28 (S): C 176.652 176.652 175.601 1.051 RESID 28 (S): CA 62.453 62.453 62.249 0.204 RESID 28 (S): CB 62.412 62.412 62.807 -0.395 RESID 28 (S): H 9.070 9.070 8.764 0.306 RESID 29 (D): N 120.040 120.040 121.315 -1.275 RESID 29 (D): HA 4.409 4.409 4.592 -0.183 RESID 29 (D): C 178.081 178.081 177.631 0.450 RESID 29 (D): CA 57.769 57.769 56.957 0.812 RESID 29 (D): CB 40.973 40.973 41.417 -0.444 RESID 29 (D): H 8.135 8.135 7.830 0.305 RESID 30 (D): N 120.930 120.930 120.733 0.197 RESID 30 (D): HA 4.361 4.361 4.536 -0.175 RESID 30 (D): C 179.367 179.367 179.006 0.361 RESID 30 (D): CA 57.678 57.678 57.850 -0.172 RESID 30 (D): CB 40.986 40.986 40.979 0.007 RESID 30 (D): H 7.831 7.831 7.557 0.274 RESID 31 (I): N 121.829 121.829 119.402 2.427 RESID 31 (I): HA 3.505 3.505 3.632 -0.127 RESID 31 (I): C 177.197 177.197 177.867 -0.670 RESID 31 (I): CA 65.566 65.566 65.010 0.556 RESID 31 (I): CB 38.370 38.370 37.143 1.227 RESID 31 (I): H 8.155 8.155 7.971 0.184 RESID 32 (K): N 119.499 119.499 118.440 1.059 RESID 32 (K): HA 4.061 4.061 4.243 -0.182 RESID 32 (K): C 178.954 178.954 179.503 -0.549 RESID 32 (K): CA 60.749 60.749 58.584 2.166 RESID 32 (K): CB 32.657 32.657 31.952 0.705 RESID 32 (K): H 8.134 8.134 7.824 0.310 RESID 33 (K): N 118.935 118.935 119.844 -0.909 RESID 33 (K): HA 3.958 3.958 4.165 -0.207 RESID 33 (K): C 179.631 179.631 179.244 0.387 RESID 33 (K): CA 60.008 60.008 58.592 1.417 RESID 33 (K): CB 32.760 32.760 31.686 1.074 RESID 33 (K): H 8.327 8.327 7.739 0.588 RESID 34 (S): N 115.063 115.063 113.915 1.148 RESID 34 (S): HA 4.251 4.251 4.189 0.062 RESID 34 (S): C 176.422 176.422 175.016 1.406 RESID 34 (S): CA 61.804 61.804 61.177 0.627 RESID 34 (S): CB 63.023 63.023 62.961 0.062 RESID 34 (S): H 8.188 8.188 8.229 -0.041 RESID 35 (Y): N 119.277 119.277 120.512 -1.235 RESID 35 (Y): HA 3.881 3.881 4.373 -0.492 RESID 35 (Y): C 175.618 175.618 177.550 -1.932 RESID 35 (Y): CA 61.769 61.769 60.739 1.030 RESID 35 (Y): CB 38.836 38.836 38.831 0.005 RESID 35 (Y): H 8.477 8.477 7.326 1.151 RESID 36 (R): N 116.689 116.689 119.138 -2.449 RESID 36 (R): HA 3.441 3.441 3.361 0.080 RESID 36 (R): C 178.782 178.782 178.339 0.443 RESID 36 (R): CA 59.563 59.563 59.904 -0.341 RESID 36 (R): CB 29.868 29.868 30.163 -0.295 RESID 36 (R): H 7.958 7.958 8.566 -0.608 RESID 37 (K): N 116.988 116.988 117.896 -0.908 RESID 37 (K): HA 3.960 3.960 4.014 -0.054 RESID 37 (K): C 179.533 179.533 178.805 0.728 RESID 37 (K): CA 59.394 59.394 58.900 0.494 RESID 37 (K): CB 32.756 32.756 32.035 0.722 RESID 37 (K): H 7.326 7.326 7.763 -0.437 RESID 38 (L): N 120.813 120.813 118.798 2.015 RESID 38 (L): HA 4.018 4.018 4.492 -0.474 RESID 38 (L): C 178.418 178.418 177.690 0.728 RESID 38 (L): CA 57.415 57.415 56.345 1.070 RESID 38 (L): CB 42.325 42.325 41.416 0.909 RESID 38 (L): H 8.283 8.283 7.217 1.066 RESID 39 (A): N 122.663 122.663 123.849 -1.186 RESID 39 (A): HA 3.888 3.888 4.198 -0.310 RESID 39 (A): C 179.307 179.307 179.931 -0.624 RESID 39 (A): CA 55.369 55.369 54.918 0.451 RESID 39 (A): CB 16.964 16.964 18.464 -1.500 RESID 39 (A): H 9.004 9.004 8.053 0.951 RESID 40 (L): N 114.589 114.589 116.147 -1.558 RESID 40 (L): HA 4.019 4.019 3.989 0.030 RESID 40 (L): C 178.908 178.908 178.474 0.434 RESID 40 (L): CA 57.302 57.302 56.682 0.620 RESID 40 (L): CB 41.988 41.988 39.864 2.124 RESID 40 (L): H 6.909 6.909 7.771 -0.862 RESID 41 (K): N 118.184 118.184 119.532 -1.348 RESID 41 (K): HA 3.827 3.827 4.098 -0.271 RESID 41 (K): C 178.253 178.253 176.868 1.385 RESID 41 (K): CA 58.743 58.743 57.926 0.817 RESID 41 (K): CB 32.937 32.937 32.237 0.700 RESID 41 (K): H 7.172 7.172 8.245 -1.073 RESID 42 (Y): N 113.982 113.982 116.994 -3.012 RESID 42 (Y): HA 4.480 4.480 4.526 -0.046 RESID 42 (Y): C 173.188 173.188 174.765 -1.577 RESID 42 (Y): CA 58.062 58.062 57.743 0.319 RESID 42 (Y): CB 38.451 38.451 38.875 -0.424 RESID 42 (Y): H 7.749 7.749 7.759 -0.010 RESID 43 (H): N 120.738 120.738 122.939 -2.201 RESID 43 (H): HA 3.554 3.554 4.220 -0.666 RESID 43 (H): CA 56.601 56.601 53.845 2.756 RESID 43 (H): CB 30.944 30.944 30.888 0.056 RESID 43 (H): H 7.181 7.181 7.176 0.005 RESID 44 (P): HA 4.000 4.000 4.349 -0.349 RESID 44 (P): C 178.984 178.984 177.050 1.934 RESID 44 (P): CA 65.455 65.455 64.944 0.511 RESID 44 (P): CB 31.558 31.558 31.812 -0.254 RESID 45 (D): N 121.038 121.038 116.518 4.520 RESID 45 (D): HA 4.347 4.347 4.251 0.096 RESID 45 (D): C 177.804 177.804 177.220 0.584 RESID 45 (D): CA 56.514 56.514 56.080 0.434 RESID 45 (D): CB 40.045 40.045 40.407 -0.362 RESID 45 (D): H 10.495 10.495 7.979 2.516 RESID 46 (K): N 116.137 116.137 116.153 -0.016 RESID 46 (K): HA 4.339 4.339 4.305 0.034 RESID 46 (K): C 175.542 175.542 176.847 -1.305 RESID 46 (K): CA 54.818 54.818 56.748 -1.930 RESID 46 (K): CB 33.138 33.138 33.690 -0.552 RESID 46 (K): H 7.495 7.495 7.841 -0.346 RESID 47 (N): N 117.774 117.774 118.346 -0.572 RESID 47 (N): HA 5.123 5.123 5.148 -0.025 RESID 47 (N): C 171.456 171.456 172.934 -1.478 RESID 47 (N): CA 51.543 51.543 51.076 0.467 RESID 47 (N): CB 41.347 41.347 39.252 2.095 RESID 47 (N): H 7.472 7.472 7.597 -0.125 RESID 48 (P): HA 4.351 4.351 4.559 -0.208 RESID 48 (P): C 177.232 177.232 177.264 -0.032 RESID 48 (P): CA 64.044 64.044 63.703 0.341 RESID 48 (P): CB 31.559 31.559 32.262 -0.703 RESID 49 (D): N 117.650 117.650 117.725 -0.075 RESID 49 (D): HA 4.381 4.381 4.285 0.096 RESID 49 (D): C 174.704 174.704 175.022 -0.318 RESID 49 (D): CA 54.508 54.508 55.269 -0.761 RESID 49 (D): CB 40.304 40.304 40.369 -0.065 RESID 49 (D): H 8.648 8.648 8.646 0.002 RESID 50 (N): N 114.697 114.697 117.530 -2.833 RESID 50 (N): HA 5.178 5.178 5.104 0.074 RESID 50 (N): C 173.754 173.754 173.893 -0.139 RESID 50 (N): CA 50.185 50.185 50.669 -0.484 RESID 50 (N): CB 39.524 39.524 38.716 0.808 RESID 50 (N): H 7.358 7.358 7.830 -0.472 RESID 51 (P): HA 4.356 4.356 4.366 -0.010 RESID 51 (P): C 178.252 178.252 178.263 -0.011 RESID 51 (P): CA 64.656 64.656 64.415 0.241 RESID 51 (P): CB 32.069 32.069 32.325 -0.256 RESID 52 (E): N 118.533 118.533 119.186 -0.653 RESID 52 (E): HA 4.184 4.184 4.055 0.129 RESID 52 (E): C 178.703 178.703 178.589 0.114 RESID 52 (E): CA 58.865 58.865 59.100 -0.235 RESID 52 (E): CB 29.198 29.198 28.991 0.207 RESID 52 (E): H 8.047 8.047 8.301 -0.254 RESID 53 (A): N 122.127 122.127 122.011 0.116 RESID 53 (A): HA 3.968 3.968 4.269 -0.301 RESID 53 (A): C 178.536 178.536 179.514 -0.978 RESID 53 (A): CA 54.971 54.971 55.175 -0.204 RESID 53 (A): CB 17.817 17.817 18.078 -0.262 RESID 53 (A): H 7.611 7.611 8.140 -0.529 RESID 54 (A): N 119.528 119.528 120.342 -0.814 RESID 54 (A): HA 4.220 4.220 4.114 0.106 RESID 54 (A): C 180.836 180.836 179.336 1.500 RESID 54 (A): CA 55.152 55.152 55.428 -0.276 RESID 54 (A): CB 17.860 17.860 18.361 -0.501 RESID 54 (A): H 7.687 7.687 8.217 -0.530 RESID 55 (D): N 120.085 120.085 117.724 2.361 RESID 55 (D): HA 4.410 4.410 4.441 -0.030 RESID 55 (D): C 178.919 178.919 178.558 0.361 RESID 55 (D): CA 57.365 57.365 57.488 -0.123 RESID 55 (D): CB 40.282 40.282 40.854 -0.572 RESID 55 (D): H 7.984 7.984 7.533 0.451 RESID 56 (K): N 120.921 120.921 119.909 1.012 RESID 56 (K): HA 3.903 3.903 3.852 0.051 RESID 56 (K): C 178.810 178.810 178.758 0.052 RESID 56 (K): CA 58.376 58.376 59.131 -0.755 RESID 56 (K): CB 30.911 30.911 31.800 -0.889 RESID 56 (K): H 7.774 7.774 8.339 -0.565 RESID 57 (F): N 120.024 120.024 118.157 1.867 RESID 57 (F): HA 3.999 3.999 4.242 -0.243 RESID 57 (F): C 177.531 177.531 176.992 0.539 RESID 57 (F): CA 61.493 61.493 59.948 1.545 RESID 57 (F): CB 39.055 39.055 39.087 -0.033 RESID 57 (F): H 8.834 8.834 8.766 0.068 RESID 58 (K): N 119.344 119.344 119.736 -0.392 RESID 58 (K): HA 3.926 3.926 3.977 -0.051 RESID 58 (K): C 179.141 179.141 178.053 1.088 RESID 58 (K): CA 59.907 59.907 58.657 1.250 RESID 58 (K): CB 32.240 32.240 32.750 -0.510 RESID 58 (K): H 7.857 7.857 7.345 0.512 RESID 59 (E): N 119.706 119.706 119.246 0.460 RESID 59 (E): HA 4.046 4.046 4.106 -0.060 RESID 59 (E): C 180.089 180.089 179.015 1.074 RESID 59 (E): CA 59.400 59.400 58.928 0.472 RESID 59 (E): CB 29.879 29.879 29.577 0.302 RESID 59 (E): H 7.724 7.724 7.986 -0.262 RESID 60 (I): N 119.339 119.339 114.804 4.535 RESID 60 (I): HA 3.663 3.663 3.874 -0.211 RESID 60 (I): C 177.556 177.556 177.181 0.375 RESID 60 (I): CA 65.133 65.133 64.045 1.088 RESID 60 (I): CB 38.449 38.449 37.785 0.664 RESID 60 (I): H 8.378 8.378 8.417 -0.039 RESID 61 (N): N 119.914 119.914 117.276 2.638 RESID 61 (N): HA 4.283 4.283 4.530 -0.247 RESID 61 (N): C 177.775 177.775 175.998 1.777 RESID 61 (N): CA 56.606 56.606 55.320 1.286 RESID 61 (N): CB 38.219 38.219 38.462 -0.242 RESID 61 (N): H 8.050 8.050 7.790 0.260 RESID 62 (N): N 119.459 119.459 116.867 2.592 RESID 62 (N): HA 4.280 4.280 4.527 -0.247 RESID 62 (N): C 175.797 175.797 176.860 -1.063 RESID 62 (N): CA 56.604 56.604 56.172 0.432 RESID 62 (N): CB 38.787 38.787 38.990 -0.203 RESID 62 (N): H 8.041 8.041 7.316 0.725 RESID 63 (A): N 119.724 119.724 121.935 -2.211 RESID 63 (A): HA 3.666 3.666 3.950 -0.284 RESID 63 (A): C 178.412 178.412 178.234 0.178 RESID 63 (A): CA 55.469 55.469 54.280 1.189 RESID 63 (A): CB 18.577 18.577 18.213 0.364 RESID 63 (A): H 7.879 7.879 7.645 0.234 RESID 64 (H): N 114.572 114.572 119.785 -5.213 RESID 64 (H): HA 3.516 3.516 4.113 -0.597 RESID 64 (H): CA 60.180 60.180 59.320 0.860 RESID 64 (H): CB 29.842 29.842 29.113 0.728 RESID 64 (H): H 8.006 8.006 7.608 0.398 RESID 65 (A): N 122.304 122.304 119.940 2.364 RESID 65 (A): HA 3.478 3.478 3.944 -0.466 RESID 65 (A): C 179.614 179.614 179.305 0.309 RESID 65 (A): CA 54.927 54.927 53.755 1.172 RESID 65 (A): CB 18.014 18.014 19.348 -1.334 RESID 65 (A): H 7.955 7.955 8.541 -0.586 RESID 66 (I): N 116.608 116.608 118.284 -1.676 RESID 66 (I): HA 3.415 3.415 3.775 -0.360 RESID 66 (I): C 176.810 176.810 177.945 -1.135 RESID 66 (I): CA 63.632 63.632 63.318 0.314 RESID 66 (I): CB 37.688 37.688 36.230 1.458 RESID 66 (I): H 7.409 7.409 7.470 -0.061 RESID 67 (L): N 111.695 111.695 117.306 -5.611 RESID 67 (L): HA 3.654 3.654 4.001 -0.347 RESID 67 (L): C 177.460 177.460 178.948 -1.488 RESID 67 (L): CA 56.522 56.522 57.484 -0.962 RESID 67 (L): CB 41.923 41.923 41.624 0.299 RESID 67 (L): H 7.642 7.642 7.415 0.227 RESID 68 (T): N 103.350 103.350 111.066 -7.716 RESID 68 (T): HA 4.052 4.052 4.291 -0.239 RESID 68 (T): C 173.087 173.087 174.001 -0.914 RESID 68 (T): CA 61.460 61.460 62.711 -1.251 RESID 68 (T): CB 69.003 69.003 69.564 -0.561 RESID 68 (T): H 6.992 6.992 7.522 -0.530 RESID 69 (D): N 125.209 125.209 122.979 2.230 RESID 69 (D): HA 4.691 4.691 4.614 0.077 RESID 69 (D): C 174.971 174.971 176.236 -1.265 RESID 69 (D): CA 52.764 52.764 53.522 -0.758 RESID 69 (D): CB 42.661 42.661 42.406 0.255 RESID 69 (D): H 7.134 7.134 8.253 -1.119 RESID 70 (A): N 128.317 128.317 130.041 -1.724 RESID 70 (A): HA 3.890 3.890 4.101 -0.211 RESID 70 (A): C 179.960 179.960 178.979 0.981 RESID 70 (A): CA 55.809 55.809 54.795 1.014 RESID 70 (A): CB 18.483 18.483 18.976 -0.493 RESID 70 (A): H 8.750 8.750 8.830 -0.080 RESID 71 (T): N 113.220 113.220 116.102 -2.882 RESID 71 (T): HA 3.966 3.966 3.960 0.006 RESID 71 (T): C 177.142 177.142 176.841 0.301 RESID 71 (T): CA 66.023 66.023 66.362 -0.339 RESID 71 (T): CB 68.397 68.397 68.812 -0.415 RESID 71 (T): H 7.955 7.955 7.865 0.089 RESID 72 (K): N 122.037 122.037 121.745 0.292 RESID 72 (K): HA 3.855 3.855 4.083 -0.228 RESID 72 (K): C 178.334 178.334 178.962 -0.628 RESID 72 (K): CA 59.919 59.919 59.289 0.630 RESID 72 (K): CB 32.946 32.946 32.056 0.890 RESID 72 (K): H 8.253 8.253 8.472 -0.219 RESID 73 (R): N 120.463 120.463 119.415 1.048 RESID 73 (R): HA 3.639 3.639 4.145 -0.506 RESID 73 (R): C 177.355 177.355 178.776 -1.421 RESID 73 (R): CA 60.655 60.655 58.991 1.664 RESID 73 (R): CB 28.808 28.808 29.764 -0.956 RESID 73 (R): H 9.232 9.232 8.282 0.950 RESID 74 (N): N 114.968 114.968 118.159 -3.191 RESID 74 (N): HA 4.420 4.420 4.617 -0.197 RESID 74 (N): C 177.960 177.960 177.973 -0.013 RESID 74 (N): CA 56.604 56.604 56.049 0.555 RESID 74 (N): CB 38.661 38.661 38.311 0.350 RESID 74 (N): H 7.537 7.537 7.846 -0.308 RESID 75 (I): N 118.531 118.531 120.997 -2.466 RESID 75 (I): HA 3.660 3.660 3.994 -0.334 RESID 75 (I): C 177.160 177.160 177.456 -0.296 RESID 75 (I): CA 65.134 65.134 63.710 1.424 RESID 75 (I): CB 38.671 38.671 37.899 0.772 RESID 75 (I): H 7.287 7.287 8.044 -0.757 RESID 76 (Y): N 122.674 122.674 122.413 0.261 RESID 76 (Y): HA 3.885 3.885 4.279 -0.394 RESID 76 (Y): C 177.613 177.613 177.603 0.010 RESID 76 (Y): CA 61.717 61.717 61.114 0.603 RESID 76 (Y): CB 39.310 39.310 38.280 1.030 RESID 76 (Y): H 8.933 8.933 8.780 0.153 RESID 77 (D): N 116.921 116.921 117.326 -0.405 RESID 77 (D): HA 4.420 4.420 4.151 0.269 RESID 77 (D): C 177.863 177.863 177.182 0.681 RESID 77 (D): CA 56.621 56.621 55.989 0.632 RESID 77 (D): CB 39.726 39.726 40.977 -1.252 RESID 77 (D): H 9.003 9.003 7.907 1.096 RESID 78 (K): N 117.429 117.429 116.816 0.613 RESID 78 (K): HA 3.933 3.933 4.164 -0.231 RESID 78 (K): C 177.446 177.446 176.883 0.563 RESID 78 (K): CA 58.137 58.137 56.996 1.141 RESID 78 (K): CB 33.982 33.982 34.860 -0.878 RESID 78 (K): H 7.036 7.036 7.721 -0.685 RESID 79 (Y): N 115.750 115.750 118.850 -3.100 RESID 79 (Y): HA 4.659 4.659 4.697 -0.038 RESID 79 (Y): C 175.863 175.863 175.989 -0.126 RESID 79 (Y): CA 56.617 56.617 56.862 -0.245 RESID 79 (Y): CB 42.109 42.109 39.329 2.780 RESID 79 (Y): H 8.381 8.381 8.557 -0.176 RESID 80 (G): N 110.036 110.036 110.602 -0.566 RESID 80 (G): C 174.776 174.776 175.475 -0.699 RESID 80 (G): CA 45.309 45.309 45.089 0.220 RESID 80 (G): H 8.256 8.256 8.605 -0.349 RESID 81 (S): N 123.218 123.218 115.939 7.279 RESID 81 (S): HA 4.238 4.238 4.440 -0.202 RESID 81 (S): C 178.239 178.239 176.671 1.568 RESID 81 (S): CA 65.413 65.413 61.688 3.725 RESID 81 (S): CB 63.134 63.134 63.124 0.010 RESID 81 (S): H 9.624 9.624 8.496 1.128 RESID 82 (L): N 123.646 123.646 120.876 2.770 RESID 82 (L): HA 4.237 4.237 4.155 0.082 RESID 82 (L): C 178.015 178.015 178.574 -0.559 RESID 82 (L): CA 58.128 58.128 58.517 -0.389 RESID 82 (L): CB 41.623 41.623 41.449 0.174 RESID 82 (L): H 9.236 9.236 8.148 1.088 RESID 83 (G): N 105.974 105.974 106.261 -0.287 RESID 83 (G): C 174.858 174.858 176.410 -1.552 RESID 83 (G): CA 47.774 47.774 47.246 0.528 RESID 83 (G): H 7.515 7.515 8.361 -0.846 RESID 84 (L): N 119.433 119.433 122.601 -3.168 RESID 84 (L): HA 4.069 4.069 4.125 -0.056 RESID 84 (L): C 179.079 179.079 178.618 0.461 RESID 84 (L): CA 57.585 57.585 57.336 0.249 RESID 84 (L): CB 41.471 41.471 41.925 -0.454 RESID 84 (L): H 7.778 7.778 8.040 -0.262 RESID 85 (Y): N 121.542 121.542 120.669 0.873 RESID 85 (Y): HA 4.232 4.232 4.134 0.098 RESID 85 (Y): C 177.459 177.459 176.746 0.713 RESID 85 (Y): CA 61.132 61.132 61.208 -0.076 RESID 85 (Y): CB 38.557 38.557 38.304 0.252 RESID 85 (Y): H 7.896 7.896 8.654 -0.758 RESID 86 (V): N 120.172 120.172 117.176 2.996 RESID 86 (V): HA 3.227 3.227 3.715 -0.488 RESID 86 (V): C 178.004 178.004 177.065 0.939 RESID 86 (V): CA 66.465 66.465 63.246 3.219 RESID 86 (V): CB 31.405 31.405 32.557 -1.152 RESID 86 (V): H 8.490 8.490 7.693 0.797 RESID 87 (A): N 121.524 121.524 123.032 -1.508 RESID 87 (A): HA 3.691 3.691 4.129 -0.438 RESID 87 (A): C 179.885 179.885 179.201 0.684 RESID 87 (A): CA 54.528 54.528 55.365 -0.837 RESID 87 (A): CB 18.190 18.190 18.529 -0.339 RESID 87 (A): H 8.338 8.338 8.148 0.190 RESID 88 (E): N 117.850 117.850 117.567 0.283 RESID 88 (E): HA 3.859 3.859 4.016 -0.157 RESID 88 (E): C 178.059 178.059 178.313 -0.254 RESID 88 (E): CA 58.750 58.750 58.668 0.082 RESID 88 (E): CB 29.509 29.509 29.234 0.275 RESID 88 (E): H 7.794 7.794 8.484 -0.690 RESID 89 (Q): N 116.020 116.020 116.785 -0.765 RESID 89 (Q): HA 3.661 3.661 4.022 -0.361 RESID 89 (Q): C 177.587 177.587 176.690 0.897 RESID 89 (Q): CA 57.104 57.104 57.461 -0.356 RESID 89 (Q): CB 28.684 28.684 29.241 -0.557 RESID 89 (Q): H 7.708 7.708 7.625 0.083 RESID 90 (F): N 114.406 114.406 116.200 -1.794 RESID 90 (F): HA 4.703 4.703 4.629 0.074 RESID 90 (F): C 176.259 176.259 175.451 0.808 RESID 90 (F): CA 57.368 57.368 59.053 -1.685 RESID 90 (F): CB 40.165 40.165 41.517 -1.352 RESID 90 (F): H 8.227 8.227 7.938 0.289 RESID 91 (G): N 111.190 111.190 107.733 3.457 RESID 91 (G): C 175.285 175.285 173.464 1.821 RESID 91 (G): CA 45.021 45.021 44.788 0.233 RESID 91 (G): H 7.630 7.630 7.723 -0.093 RESID 92 (E): N 123.544 123.544 124.765 -1.221 RESID 92 (E): HA 3.807 3.807 3.822 -0.015 RESID 92 (E): C 177.916 177.916 177.513 0.403 RESID 92 (E): CA 59.398 59.398 59.327 0.071 RESID 92 (E): CB 29.534 29.534 29.928 -0.394 RESID 92 (E): H 8.799 8.799 8.835 -0.036 RESID 93 (E): N 118.412 118.412 117.520 0.892 RESID 93 (E): HA 4.185 4.185 4.050 0.135 RESID 93 (E): C 176.779 176.779 177.022 -0.243 RESID 93 (E): CA 57.821 57.821 58.867 -1.046 RESID 93 (E): CB 28.796 28.796 29.182 -0.386 RESID 93 (E): H 9.413 9.413 8.684 0.729 RESID 94 (N): N 116.594 116.594 116.751 -0.157 RESID 94 (N): HA 4.915 4.915 4.727 0.188 RESID 94 (N): C 175.691 175.691 177.303 -1.612 RESID 94 (N): CA 53.301 53.301 54.762 -1.461 RESID 94 (N): CB 39.786 39.786 39.737 0.049 RESID 94 (N): H 7.826 7.826 7.715 0.111 RESID 95 (V): N 120.021 120.021 115.052 4.969 RESID 95 (V): HA 3.681 3.681 4.051 -0.370 RESID 95 (V): C 176.290 176.290 176.316 -0.026 RESID 95 (V): CA 65.581 65.581 64.214 1.367 RESID 95 (V): CB 32.012 32.012 31.782 0.230 RESID 95 (V): H 7.375 7.375 7.690 -0.315 RESID 96 (N): N 116.386 116.386 117.691 -1.305 RESID 96 (N): HA 4.437 4.437 4.477 -0.040 RESID 96 (N): C 176.755 176.755 177.655 -0.900 RESID 96 (N): CA 55.782 55.782 55.736 0.046 RESID 96 (N): CB 38.094 38.094 39.271 -1.177 RESID 96 (N): H 8.336 8.336 7.541 0.795 RESID 97 (T): N 111.167 111.167 115.461 -4.294 RESID 97 (T): HA 3.978 3.978 4.098 -0.120 RESID 97 (T): C 174.623 174.623 174.667 -0.044 RESID 97 (T): CA 63.526 63.526 64.473 -0.947 RESID 97 (T): CB 69.072 69.072 68.890 0.182 RESID 97 (T): H 7.561 7.561 7.576 -0.015 RESID 98 (Y): N 120.595 120.595 119.355 1.240 RESID 98 (Y): HA 3.959 3.959 4.540 -0.581 RESID 98 (Y): C 175.446 175.446 175.635 -0.189 RESID 98 (Y): CA 59.747 59.747 57.661 2.086 RESID 98 (Y): CB 39.033 39.033 38.959 0.074 RESID 98 (Y): H 7.493 7.493 7.432 0.061 RESID 99 (F): N 117.597 117.597 118.633 -1.036 RESID 99 (F): HA 4.467 4.467 4.375 0.092 RESID 99 (F): C 174.617 174.617 174.542 0.075 RESID 99 (F): CA 58.158 58.158 56.457 1.701 RESID 99 (F): CB 40.378 40.378 38.386 1.992 RESID 99 (F): H 7.391 7.391 7.869 -0.478 N HA C CA CB H RESID 2 (A): -1.474 -0.303 0.241 0.565 -0.715 0.074 RESID 3 (D): -5.679 -0.262 -0.575 0.463 -0.964 -0.318 RESID 4 (Q): -2.185 0.005 -1.102 -1.159 0.802 -0.416 RESID 5 (R): 3.549 0.042 0.288 -0.386 0.254 -0.013 RESID 6 (Q): 4.770 0.048 0.281 -0.535 1.361 0.462 RESID 7 (R): -0.525 -0.278 -0.116 -0.971 0.719 -0.637 RESID 8 (S): 1.026 -0.092 -0.663 -1.234 2.490 0.567 RESID 12 (S): -2.134 -0.384 -0.102 0.475 0.356 -0.047 RESID 13 (G): 7.199 ----- -2.463 0.692 ----- 2.146 RESID 14 (E): -5.695 0.316 1.443 -1.637 4.697 0.072 RESID 15 (S): 6.967 -0.347 2.403 5.966 -1.324 2.289 RESID 16 (L): 0.485 -0.057 0.526 -0.971 -0.381 1.053 RESID 17 (Y): -0.402 -1.014 1.243 3.014 -0.041 -1.580 RESID 18 (H): -0.105 0.461 ----- 0.690 -2.264 0.503 RESID 19 (V): 3.522 -0.025 -0.204 -0.139 -0.858 -0.188 RESID 20 (L): 4.178 -0.363 -0.698 -0.515 -0.294 -0.660 RESID 21 (G): 0.648 ----- 0.660 1.158 ----- 0.178 RESID 22 (L): -1.326 0.049 0.859 -1.677 0.566 0.016 RESID 23 (D): -1.141 -0.124 -1.063 -1.714 1.142 -0.537 RESID 24 (K): -3.390 -1.708 0.423 -0.722 2.767 -0.709 RESID 25 (N): -3.538 -0.274 -0.585 -0.528 -1.348 -0.320 RESID 26 (A): -0.792 -0.020 0.910 1.089 1.047 -0.186 RESID 27 (T): 1.813 0.140 0.020 -0.700 1.262 0.805 RESID 28 (S): 0.540 -0.247 1.051 0.204 -0.395 0.306 RESID 29 (D): -1.275 -0.183 0.450 0.812 -0.444 0.305 RESID 30 (D): 0.197 -0.175 0.361 -0.172 0.007 0.274 RESID 31 (I): 2.427 -0.127 -0.670 0.556 1.227 0.184 RESID 32 (K): 1.059 -0.182 -0.549 2.166 0.705 0.310 RESID 33 (K): -0.909 -0.207 0.387 1.417 1.074 0.588 RESID 34 (S): 1.148 0.062 1.406 0.627 0.062 -0.041 RESID 35 (Y): -1.235 -0.492 -1.932 1.030 0.005 1.151 RESID 36 (R): -2.449 0.080 0.443 -0.341 -0.295 -0.608 RESID 37 (K): -0.908 -0.054 0.728 0.494 0.722 -0.437 RESID 38 (L): 2.015 -0.474 0.728 1.070 0.909 1.066 RESID 39 (A): -1.186 -0.310 -0.624 0.451 -1.500 0.951 RESID 40 (L): -1.558 0.030 0.434 0.620 2.124 -0.862 RESID 41 (K): -1.348 -0.271 1.385 0.817 0.700 -1.073 RESID 42 (Y): -3.012 -0.046 -1.577 0.319 -0.424 -0.010 RESID 43 (H): -2.201 -0.666 ----- 2.756 0.056 0.005 RESID 44 (P): ----- -0.349 1.934 0.511 -0.254 ----- RESID 45 (D): 4.520 0.096 0.584 0.434 -0.362 2.516 RESID 46 (K): -0.016 0.034 -1.305 -1.930 -0.552 -0.346 RESID 47 (N): -0.572 -0.025 -1.478 0.467 2.095 -0.125 RESID 48 (P): ----- -0.208 -0.032 0.341 -0.703 ----- RESID 49 (D): -0.075 0.096 -0.318 -0.761 -0.065 0.002 RESID 50 (N): -2.833 0.074 -0.139 -0.484 0.808 -0.472 RESID 51 (P): ----- -0.010 -0.011 0.241 -0.256 ----- RESID 52 (E): -0.653 0.129 0.114 -0.235 0.207 -0.254 RESID 53 (A): 0.116 -0.301 -0.978 -0.204 -0.262 -0.529 RESID 54 (A): -0.814 0.106 1.500 -0.276 -0.501 -0.530 RESID 55 (D): 2.361 -0.030 0.361 -0.123 -0.572 0.451 RESID 56 (K): 1.012 0.051 0.052 -0.755 -0.889 -0.565 RESID 57 (F): 1.867 -0.243 0.539 1.545 -0.033 0.068 RESID 58 (K): -0.392 -0.051 1.088 1.250 -0.510 0.512 RESID 59 (E): 0.460 -0.060 1.074 0.472 0.302 -0.262 RESID 60 (I): 4.535 -0.211 0.375 1.088 0.664 -0.039 RESID 61 (N): 2.638 -0.247 1.777 1.286 -0.242 0.260 RESID 62 (N): 2.592 -0.247 -1.063 0.432 -0.203 0.725 RESID 63 (A): -2.211 -0.284 0.178 1.189 0.364 0.234 RESID 64 (H): -5.213 -0.597 ----- 0.860 0.728 0.398 RESID 65 (A): 2.364 -0.466 0.309 1.172 -1.334 -0.586 RESID 66 (I): -1.676 -0.360 -1.135 0.314 1.458 -0.061 RESID 67 (L): -5.611 -0.347 -1.488 -0.962 0.299 0.227 RESID 68 (T): -7.716 -0.239 -0.914 -1.251 -0.561 -0.530 RESID 69 (D): 2.230 0.077 -1.265 -0.758 0.255 -1.119 RESID 70 (A): -1.724 -0.211 0.981 1.014 -0.493 -0.080 RESID 71 (T): -2.882 0.006 0.301 -0.339 -0.415 0.089 RESID 72 (K): 0.292 -0.228 -0.628 0.630 0.890 -0.219 RESID 73 (R): 1.048 -0.506 -1.421 1.664 -0.956 0.950 RESID 74 (N): -3.191 -0.197 -0.013 0.555 0.350 -0.308 RESID 75 (I): -2.466 -0.334 -0.296 1.424 0.772 -0.757 RESID 76 (Y): 0.261 -0.394 0.010 0.603 1.030 0.153 RESID 77 (D): -0.405 0.269 0.681 0.632 -1.252 1.096 RESID 78 (K): 0.613 -0.231 0.563 1.141 -0.878 -0.685 RESID 79 (Y): -3.100 -0.038 -0.126 -0.245 2.780 -0.176 RESID 80 (G): -0.566 ----- -0.699 0.220 ----- -0.349 RESID 81 (S): 7.279 -0.202 1.568 3.725 0.010 1.128 RESID 82 (L): 2.770 0.082 -0.559 -0.389 0.174 1.088 RESID 83 (G): -0.287 ----- -1.552 0.528 ----- -0.846 RESID 84 (L): -3.168 -0.056 0.461 0.249 -0.454 -0.262 RESID 85 (Y): 0.873 0.098 0.713 -0.076 0.252 -0.758 RESID 86 (V): 2.996 -0.488 0.939 3.219 -1.152 0.797 RESID 87 (A): -1.508 -0.438 0.684 -0.837 -0.339 0.190 RESID 88 (E): 0.283 -0.157 -0.254 0.082 0.275 -0.690 RESID 89 (Q): -0.765 -0.361 0.897 -0.356 -0.557 0.083 RESID 90 (F): -1.794 0.074 0.808 -1.685 -1.352 0.289 RESID 91 (G): 3.457 ----- 1.821 0.233 ----- -0.093 RESID 92 (E): -1.221 -0.015 0.403 0.071 -0.394 -0.036 RESID 93 (E): 0.892 0.135 -0.243 -1.046 -0.386 0.729 RESID 94 (N): -0.157 0.188 -1.612 -1.461 0.049 0.111 RESID 95 (V): 4.969 -0.370 -0.026 1.367 0.230 -0.315 RESID 96 (N): -1.305 -0.040 -0.900 0.046 -1.177 0.795 RESID 97 (T): -4.294 -0.120 -0.044 -0.947 0.182 -0.015 RESID 98 (Y): 1.240 -0.581 -0.189 2.086 0.074 0.061 RESID 99 (F): -1.036 0.092 0.075 1.701 1.992 -0.478 DATA CS_STAT_INFO N RMS: 2.791 ppm Count: 92 Average Difference: 0.097 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 101 Average Difference: 0.173 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 93 Average Difference: -0.036 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 96 Average Difference: -0.346 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 91 Average Difference: -0.152 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 92 Average Difference: -0.067 +/- 0.696 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.769 -0.739 RESID 1 (M): C 172.238 172.238 173.894 -1.656 RESID 1 (M): CA 55.003 55.003 55.504 -0.501 RESID 1 (M): CB 32.969 32.969 34.691 -1.722 RESID 2 (A): N 126.897 126.897 128.641 -1.744 RESID 2 (A): HA 4.299 4.299 4.684 -0.385 RESID 2 (A): C 176.894 176.894 176.514 0.380 RESID 2 (A): CA 52.535 52.535 50.503 2.032 RESID 2 (A): CB 19.138 19.138 21.014 -1.876 RESID 2 (A): H 8.666 8.666 8.364 0.302 RESID 3 (D): N 120.071 120.071 119.023 1.048 RESID 3 (D): HA 4.468 4.468 4.810 -0.342 RESID 3 (D): C 176.349 176.349 176.890 -0.541 RESID 3 (D): CA 54.251 54.251 53.832 0.419 RESID 3 (D): CB 41.147 41.147 42.117 -0.970 RESID 3 (D): H 8.330 8.330 8.177 0.153 RESID 4 (Q): N 120.940 120.940 119.214 1.726 RESID 4 (Q): HA 4.230 4.230 4.161 0.069 RESID 4 (Q): C 176.109 176.109 176.934 -0.825 RESID 4 (Q): CA 56.053 56.053 58.146 -2.093 RESID 4 (Q): CB 29.217 29.217 28.939 0.278 RESID 4 (Q): H 8.341 8.341 8.569 -0.228 RESID 5 (R): N 121.419 121.419 118.829 2.590 RESID 5 (R): HA 4.199 4.199 4.564 -0.365 RESID 5 (R): C 176.414 176.414 176.234 0.180 RESID 5 (R): CA 56.460 56.460 56.303 0.157 RESID 5 (R): CB 30.536 30.536 30.830 -0.294 RESID 5 (R): H 8.298 8.298 8.239 0.059 RESID 6 (Q): N 120.823 120.823 120.825 -0.002 RESID 6 (Q): HA 4.142 4.142 4.421 -0.279 RESID 6 (Q): C 175.835 175.835 175.504 0.331 RESID 6 (Q): CA 56.027 56.027 56.612 -0.585 RESID 6 (Q): CB 28.991 28.991 28.188 0.803 RESID 6 (Q): H 8.288 8.288 8.431 -0.143 RESID 7 (R): N 121.497 121.497 123.403 -1.906 RESID 7 (R): HA 4.239 4.239 4.537 -0.298 RESID 7 (R): C 176.109 176.109 176.418 -0.309 RESID 7 (R): CA 56.075 56.075 56.404 -0.329 RESID 7 (R): CB 30.913 30.913 29.850 1.063 RESID 7 (R): H 8.127 8.127 8.754 -0.627 RESID 8 (S): N 117.424 117.424 115.294 2.130 RESID 8 (S): HA 4.457 4.457 4.503 -0.046 RESID 8 (S): C 173.743 173.743 174.595 -0.852 RESID 8 (S): CA 57.277 57.277 58.454 -1.177 RESID 8 (S): CB 65.869 65.869 63.424 2.445 RESID 8 (S): H 8.701 8.701 8.050 0.651 RESID 12 (S): N 118.043 118.043 118.259 -0.216 RESID 12 (S): HA 4.415 4.415 4.690 -0.275 RESID 12 (S): C 175.451 175.451 174.822 0.629 RESID 12 (S): CA 58.897 58.897 58.635 0.262 RESID 12 (S): CB 65.004 65.004 64.521 0.483 RESID 12 (S): H 8.114 8.114 7.952 0.162 RESID 13 (G): N 119.209 119.209 111.678 7.531 RESID 13 (G): C 173.208 173.208 175.249 -2.041 RESID 13 (G): CA 47.220 47.220 44.934 2.286 RESID 13 (G): H 11.145 11.145 8.710 2.435 RESID 14 (E): N 114.736 114.736 118.897 -4.161 RESID 14 (E): HA 4.706 4.706 4.202 0.504 RESID 14 (E): C 179.762 179.762 177.651 2.111 RESID 14 (E): CA 56.887 56.887 57.813 -0.926 RESID 14 (E): CB 33.808 33.808 28.425 5.383 RESID 14 (E): H 8.819 8.819 8.032 0.787 RESID 15 (S): N 121.815 121.815 114.314 7.501 RESID 15 (S): HA 3.996 3.996 4.069 -0.073 RESID 15 (S): C 177.835 177.835 174.900 2.935 RESID 15 (S): CA 64.134 64.134 57.837 6.297 RESID 15 (S): CB 61.933 61.933 62.805 -0.872 RESID 15 (S): H 9.877 9.877 7.989 1.888 RESID 16 (L): N 122.781 122.781 121.537 1.244 RESID 16 (L): HA 3.918 3.918 3.846 0.072 RESID 16 (L): C 178.520 178.520 177.986 0.534 RESID 16 (L): CA 57.487 57.487 58.172 -0.685 RESID 16 (L): CB 41.022 41.022 41.267 -0.245 RESID 16 (L): H 9.039 9.039 7.137 1.902 RESID 17 (Y): N 113.879 113.879 112.994 0.885 RESID 17 (Y): HA 3.692 3.692 4.495 -0.803 RESID 17 (Y): C 179.459 179.459 178.572 0.887 RESID 17 (Y): CA 62.280 62.280 59.532 2.748 RESID 17 (Y): CB 37.124 37.124 36.570 0.554 RESID 17 (Y): H 6.659 6.659 7.556 -0.897 RESID 18 (H): N 117.389 117.389 117.302 0.087 RESID 18 (H): HA 4.602 4.602 4.520 0.082 RESID 18 (H): CA 58.136 58.136 58.090 0.046 RESID 18 (H): CB 28.081 28.081 30.190 -2.109 RESID 18 (H): H 7.925 7.925 7.395 0.530 RESID 19 (V): N 121.341 121.341 117.205 4.136 RESID 19 (V): HA 3.707 3.707 3.819 -0.112 RESID 19 (V): C 176.333 176.333 176.652 -0.319 RESID 19 (V): CA 65.840 65.840 65.122 0.718 RESID 19 (V): CB 31.422 31.422 32.058 -0.636 RESID 19 (V): H 7.872 7.872 7.900 -0.028 RESID 20 (L): N 114.766 114.766 110.996 3.770 RESID 20 (L): HA 4.329 4.329 4.665 -0.336 RESID 20 (L): C 176.081 176.081 176.718 -0.637 RESID 20 (L): CA 53.508 53.508 54.294 -0.786 RESID 20 (L): CB 42.723 42.723 42.966 -0.243 RESID 20 (L): H 6.604 6.604 7.278 -0.674 RESID 21 (G): N 109.076 109.076 108.079 0.997 RESID 21 (G): C 174.358 174.358 173.786 0.572 RESID 21 (G): CA 46.360 46.360 45.129 1.231 RESID 21 (G): H 7.941 7.941 7.920 0.021 RESID 22 (L): N 119.508 119.508 121.095 -1.587 RESID 22 (L): HA 4.743 4.743 4.657 0.086 RESID 22 (L): C 174.915 174.915 173.891 1.024 RESID 22 (L): CA 52.887 52.887 54.799 -1.912 RESID 22 (L): CB 46.070 46.070 45.736 0.334 RESID 22 (L): H 7.821 7.821 7.882 -0.061 RESID 23 (D): N 118.798 118.798 119.952 -1.154 RESID 23 (D): HA 4.662 4.662 4.790 -0.128 RESID 23 (D): C 175.124 175.124 176.197 -1.073 RESID 23 (D): CA 52.211 52.211 53.755 -1.544 RESID 23 (D): CB 43.333 43.333 42.257 1.077 RESID 23 (D): H 8.015 8.015 8.495 -0.480 RESID 24 (K): N 116.031 116.031 120.510 -4.479 RESID 24 (K): HA 2.198 2.198 3.887 -1.689 RESID 24 (K): C 175.965 175.965 175.451 0.514 RESID 24 (K): CA 57.408 57.408 58.011 -0.603 RESID 24 (K): CB 32.423 32.423 29.739 2.684 RESID 24 (K): H 7.852 7.852 8.664 -0.812 RESID 25 (N): N 114.282 114.282 117.309 -3.027 RESID 25 (N): HA 4.447 4.447 4.709 -0.262 RESID 25 (N): C 175.173 175.173 175.642 -0.469 RESID 25 (N): CA 52.944 52.944 53.650 -0.706 RESID 25 (N): CB 37.763 37.763 39.181 -1.417 RESID 25 (N): H 7.591 7.591 8.095 -0.504 RESID 26 (A): N 122.946 122.946 123.399 -0.453 RESID 26 (A): HA 4.359 4.359 4.434 -0.075 RESID 26 (A): C 177.963 177.963 176.491 1.472 RESID 26 (A): CA 52.934 52.934 51.693 1.242 RESID 26 (A): CB 20.958 20.958 19.933 1.025 RESID 26 (A): H 7.565 7.565 7.629 -0.064 RESID 27 (T): N 112.986 112.986 111.336 1.650 RESID 27 (T): HA 4.588 4.588 4.380 0.208 RESID 27 (T): C 176.027 176.027 176.207 -0.180 RESID 27 (T): CA 60.422 60.422 60.543 -0.121 RESID 27 (T): CB 71.773 71.773 70.286 1.487 RESID 27 (T): H 9.054 9.054 8.024 1.030 RESID 28 (S): N 115.865 115.865 113.304 2.561 RESID 28 (S): HA 3.914 3.914 4.100 -0.186 RESID 28 (S): C 176.652 176.652 175.192 1.460 RESID 28 (S): CA 62.453 62.453 61.158 1.295 RESID 28 (S): CB 62.412 62.412 62.443 -0.031 RESID 28 (S): H 9.070 9.070 8.628 0.442 RESID 29 (D): N 120.040 120.040 123.137 -3.097 RESID 29 (D): HA 4.409 4.409 4.679 -0.270 RESID 29 (D): C 178.081 178.081 177.803 0.278 RESID 29 (D): CA 57.769 57.769 57.441 0.329 RESID 29 (D): CB 40.973 40.973 41.434 -0.461 RESID 29 (D): H 8.135 8.135 7.794 0.341 RESID 30 (D): N 120.930 120.930 121.310 -0.380 RESID 30 (D): HA 4.361 4.361 4.495 -0.134 RESID 30 (D): C 179.367 179.367 178.952 0.415 RESID 30 (D): CA 57.678 57.678 57.602 0.076 RESID 30 (D): CB 40.986 40.986 40.779 0.207 RESID 30 (D): H 7.831 7.831 7.721 0.110 RESID 31 (I): N 121.829 121.829 119.616 2.213 RESID 31 (I): HA 3.505 3.505 3.637 -0.132 RESID 31 (I): C 177.197 177.197 177.788 -0.591 RESID 31 (I): CA 65.566 65.566 65.135 0.431 RESID 31 (I): CB 38.370 38.370 37.092 1.278 RESID 31 (I): H 8.155 8.155 7.901 0.254 RESID 32 (K): N 119.499 119.499 118.607 0.892 RESID 32 (K): HA 4.061 4.061 4.272 -0.211 RESID 32 (K): C 178.954 178.954 179.583 -0.629 RESID 32 (K): CA 60.749 60.749 58.695 2.054 RESID 32 (K): CB 32.657 32.657 31.931 0.726 RESID 32 (K): H 8.134 8.134 7.689 0.445 RESID 33 (K): N 118.935 118.935 119.883 -0.948 RESID 33 (K): HA 3.958 3.958 4.130 -0.172 RESID 33 (K): C 179.631 179.631 179.145 0.486 RESID 33 (K): CA 60.008 60.008 58.740 1.268 RESID 33 (K): CB 32.760 32.760 31.742 1.018 RESID 33 (K): H 8.327 8.327 8.012 0.315 RESID 34 (S): N 115.063 115.063 114.594 0.469 RESID 34 (S): HA 4.251 4.251 4.217 0.034 RESID 34 (S): C 176.422 176.422 175.866 0.556 RESID 34 (S): CA 61.804 61.804 61.556 0.249 RESID 34 (S): CB 63.023 63.023 63.074 -0.051 RESID 34 (S): H 8.188 8.188 8.359 -0.171 RESID 35 (Y): N 119.277 119.277 121.667 -2.390 RESID 35 (Y): HA 3.881 3.881 4.363 -0.482 RESID 35 (Y): C 175.618 175.618 177.238 -1.620 RESID 35 (Y): CA 61.769 61.769 60.883 0.886 RESID 35 (Y): CB 38.836 38.836 38.877 -0.041 RESID 35 (Y): H 8.477 8.477 7.594 0.883 RESID 36 (R): N 116.689 116.689 119.207 -2.518 RESID 36 (R): HA 3.441 3.441 3.464 -0.023 RESID 36 (R): C 178.782 178.782 178.275 0.507 RESID 36 (R): CA 59.563 59.563 59.875 -0.312 RESID 36 (R): CB 29.868 29.868 30.096 -0.228 RESID 36 (R): H 7.958 7.958 8.376 -0.418 RESID 37 (K): N 116.988 116.988 118.796 -1.808 RESID 37 (K): HA 3.960 3.960 4.067 -0.107 RESID 37 (K): C 179.533 179.533 178.075 1.458 RESID 37 (K): CA 59.394 59.394 58.851 0.543 RESID 37 (K): CB 32.756 32.756 31.797 0.959 RESID 37 (K): H 7.326 7.326 7.724 -0.398 RESID 38 (L): N 120.813 120.813 117.734 3.079 RESID 38 (L): HA 4.018 4.018 4.608 -0.590 RESID 38 (L): C 178.418 178.418 177.255 1.163 RESID 38 (L): CA 57.415 57.415 55.300 2.115 RESID 38 (L): CB 42.325 42.325 42.077 0.248 RESID 38 (L): H 8.283 8.283 7.277 1.006 RESID 39 (A): N 122.663 122.663 123.777 -1.114 RESID 39 (A): HA 3.888 3.888 4.141 -0.253 RESID 39 (A): C 179.307 179.307 180.032 -0.725 RESID 39 (A): CA 55.369 55.369 54.711 0.658 RESID 39 (A): CB 16.964 16.964 18.560 -1.596 RESID 39 (A): H 9.004 9.004 7.912 1.092 RESID 40 (L): N 114.589 114.589 116.610 -2.021 RESID 40 (L): HA 4.019 4.019 4.515 -0.496 RESID 40 (L): C 178.908 178.908 178.536 0.372 RESID 40 (L): CA 57.302 57.302 56.549 0.753 RESID 40 (L): CB 41.988 41.988 39.983 2.005 RESID 40 (L): H 6.909 6.909 7.885 -0.976 RESID 41 (K): N 118.184 118.184 120.079 -1.895 RESID 41 (K): HA 3.827 3.827 4.032 -0.205 RESID 41 (K): C 178.253 178.253 177.109 1.144 RESID 41 (K): CA 58.743 58.743 58.973 -0.230 RESID 41 (K): CB 32.937 32.937 32.491 0.446 RESID 41 (K): H 7.172 7.172 8.241 -1.069 RESID 42 (Y): N 113.982 113.982 115.255 -1.273 RESID 42 (Y): HA 4.480 4.480 4.591 -0.111 RESID 42 (Y): C 173.188 173.188 174.951 -1.763 RESID 42 (Y): CA 58.062 58.062 58.105 -0.043 RESID 42 (Y): CB 38.451 38.451 39.157 -0.706 RESID 42 (Y): H 7.749 7.749 7.595 0.154 RESID 43 (H): N 120.738 120.738 121.480 -0.742 RESID 43 (H): HA 3.554 3.554 4.325 -0.771 RESID 43 (H): CA 56.601 56.601 55.006 1.595 RESID 43 (H): CB 30.944 30.944 31.317 -0.373 RESID 43 (H): H 7.181 7.181 7.213 -0.032 RESID 44 (P): HA 4.000 4.000 4.377 -0.377 RESID 44 (P): C 178.984 178.984 177.658 1.326 RESID 44 (P): CA 65.455 65.455 64.972 0.482 RESID 44 (P): CB 31.558 31.558 32.196 -0.638 RESID 45 (D): N 121.038 121.038 117.131 3.907 RESID 45 (D): HA 4.347 4.347 4.451 -0.104 RESID 45 (D): C 177.804 177.804 177.576 0.228 RESID 45 (D): CA 56.514 56.514 56.343 0.171 RESID 45 (D): CB 40.045 40.045 40.766 -0.721 RESID 45 (D): H 10.495 10.495 8.690 1.805 RESID 46 (K): N 116.137 116.137 116.403 -0.266 RESID 46 (K): HA 4.339 4.339 4.327 0.012 RESID 46 (K): C 175.542 175.542 176.658 -1.116 RESID 46 (K): CA 54.818 54.818 56.737 -1.919 RESID 46 (K): CB 33.138 33.138 33.881 -0.743 RESID 46 (K): H 7.495 7.495 7.903 -0.408 RESID 47 (N): N 117.774 117.774 118.323 -0.549 RESID 47 (N): HA 5.123 5.123 5.170 -0.047 RESID 47 (N): C 171.456 171.456 172.961 -1.505 RESID 47 (N): CA 51.543 51.543 51.113 0.430 RESID 47 (N): CB 41.347 41.347 39.418 1.929 RESID 47 (N): H 7.472 7.472 7.678 -0.206 RESID 48 (P): HA 4.351 4.351 4.575 -0.224 RESID 48 (P): C 177.232 177.232 177.399 -0.167 RESID 48 (P): CA 64.044 64.044 63.830 0.214 RESID 48 (P): CB 31.559 31.559 32.250 -0.691 RESID 49 (D): N 117.650 117.650 117.792 -0.142 RESID 49 (D): HA 4.381 4.381 4.282 0.099 RESID 49 (D): C 174.704 174.704 175.016 -0.312 RESID 49 (D): CA 54.508 54.508 55.259 -0.751 RESID 49 (D): CB 40.304 40.304 40.303 0.001 RESID 49 (D): H 8.648 8.648 8.658 -0.010 RESID 50 (N): N 114.697 114.697 117.604 -2.907 RESID 50 (N): HA 5.178 5.178 5.094 0.084 RESID 50 (N): C 173.754 173.754 173.933 -0.179 RESID 50 (N): CA 50.185 50.185 50.600 -0.415 RESID 50 (N): CB 39.524 39.524 38.877 0.647 RESID 50 (N): H 7.358 7.358 7.808 -0.450 RESID 51 (P): HA 4.356 4.356 4.397 -0.041 RESID 51 (P): C 178.252 178.252 178.105 0.147 RESID 51 (P): CA 64.656 64.656 64.209 0.447 RESID 51 (P): CB 32.069 32.069 32.382 -0.313 RESID 52 (E): N 118.533 118.533 119.321 -0.788 RESID 52 (E): HA 4.184 4.184 4.083 0.101 RESID 52 (E): C 178.703 178.703 178.526 0.177 RESID 52 (E): CA 58.865 58.865 58.939 -0.074 RESID 52 (E): CB 29.198 29.198 28.979 0.219 RESID 52 (E): H 8.047 8.047 8.275 -0.228 RESID 53 (A): N 122.127 122.127 122.167 -0.040 RESID 53 (A): HA 3.968 3.968 4.197 -0.229 RESID 53 (A): C 178.536 178.536 179.175 -0.639 RESID 53 (A): CA 54.971 54.971 55.315 -0.343 RESID 53 (A): CB 17.817 17.817 18.242 -0.425 RESID 53 (A): H 7.611 7.611 8.196 -0.585 RESID 54 (A): N 119.528 119.528 120.857 -1.329 RESID 54 (A): HA 4.220 4.220 3.983 0.237 RESID 54 (A): C 180.836 180.836 179.475 1.361 RESID 54 (A): CA 55.152 55.152 55.456 -0.304 RESID 54 (A): CB 17.860 17.860 18.156 -0.296 RESID 54 (A): H 7.687 7.687 7.847 -0.160 RESID 55 (D): N 120.085 120.085 117.926 2.159 RESID 55 (D): HA 4.410 4.410 4.408 0.002 RESID 55 (D): C 178.919 178.919 178.533 0.386 RESID 55 (D): CA 57.365 57.365 57.203 0.162 RESID 55 (D): CB 40.282 40.282 40.785 -0.503 RESID 55 (D): H 7.984 7.984 7.575 0.409 RESID 56 (K): N 120.921 120.921 119.169 1.752 RESID 56 (K): HA 3.903 3.903 4.016 -0.113 RESID 56 (K): C 178.810 178.810 178.800 0.010 RESID 56 (K): CA 58.376 58.376 59.024 -0.648 RESID 56 (K): CB 30.911 30.911 31.912 -1.001 RESID 56 (K): H 7.774 7.774 7.990 -0.216 RESID 57 (F): N 120.024 120.024 120.023 0.001 RESID 57 (F): HA 3.999 3.999 4.148 -0.149 RESID 57 (F): C 177.531 177.531 177.087 0.444 RESID 57 (F): CA 61.493 61.493 61.181 0.312 RESID 57 (F): CB 39.055 39.055 39.049 0.006 RESID 57 (F): H 8.834 8.834 8.926 -0.092 RESID 58 (K): N 119.344 119.344 119.856 -0.512 RESID 58 (K): HA 3.926 3.926 4.012 -0.086 RESID 58 (K): C 179.141 179.141 178.072 1.069 RESID 58 (K): CA 59.907 59.907 59.089 0.818 RESID 58 (K): CB 32.240 32.240 32.328 -0.087 RESID 58 (K): H 7.857 7.857 7.865 -0.008 RESID 59 (E): N 119.706 119.706 118.411 1.295 RESID 59 (E): HA 4.046 4.046 4.153 -0.107 RESID 59 (E): C 180.089 180.089 178.877 1.212 RESID 59 (E): CA 59.400 59.400 58.705 0.695 RESID 59 (E): CB 29.879 29.879 29.819 0.060 RESID 59 (E): H 7.724 7.724 7.620 0.104 RESID 60 (I): N 119.339 119.339 116.100 3.239 RESID 60 (I): HA 3.663 3.663 3.808 -0.145 RESID 60 (I): C 177.556 177.556 177.237 0.319 RESID 60 (I): CA 65.133 65.133 64.043 1.090 RESID 60 (I): CB 38.449 38.449 37.721 0.728 RESID 60 (I): H 8.378 8.378 8.175 0.203 RESID 61 (N): N 119.914 119.914 118.228 1.686 RESID 61 (N): HA 4.283 4.283 4.280 0.003 RESID 61 (N): C 177.775 177.775 176.266 1.509 RESID 61 (N): CA 56.606 56.606 56.171 0.435 RESID 61 (N): CB 38.219 38.219 38.392 -0.173 RESID 61 (N): H 8.050 8.050 8.028 0.022 RESID 62 (N): N 119.459 119.459 116.065 3.394 RESID 62 (N): HA 4.280 4.280 4.502 -0.222 RESID 62 (N): C 175.797 175.797 176.888 -1.091 RESID 62 (N): CA 56.604 56.604 56.078 0.526 RESID 62 (N): CB 38.787 38.787 38.816 -0.029 RESID 62 (N): H 8.041 8.041 7.241 0.800 RESID 63 (A): N 119.724 119.724 121.805 -2.081 RESID 63 (A): HA 3.666 3.666 3.968 -0.302 RESID 63 (A): C 178.412 178.412 178.725 -0.313 RESID 63 (A): CA 55.469 55.469 54.217 1.252 RESID 63 (A): CB 18.577 18.577 17.838 0.739 RESID 63 (A): H 7.879 7.879 7.727 0.152 RESID 64 (H): N 114.572 114.572 119.805 -5.233 RESID 64 (H): HA 3.516 3.516 4.075 -0.559 RESID 64 (H): CA 60.180 60.180 59.263 0.917 RESID 64 (H): CB 29.842 29.842 29.116 0.726 RESID 64 (H): H 8.006 8.006 7.454 0.552 RESID 65 (A): N 122.304 122.304 119.436 2.868 RESID 65 (A): HA 3.478 3.478 3.794 -0.316 RESID 65 (A): C 179.614 179.614 178.839 0.775 RESID 65 (A): CA 54.927 54.927 53.772 1.155 RESID 65 (A): CB 18.014 18.014 19.521 -1.507 RESID 65 (A): H 7.955 7.955 8.526 -0.571 RESID 66 (I): N 116.608 116.608 117.835 -1.227 RESID 66 (I): HA 3.415 3.415 3.709 -0.294 RESID 66 (I): C 176.810 176.810 177.698 -0.888 RESID 66 (I): CA 63.632 63.632 63.432 0.200 RESID 66 (I): CB 37.688 37.688 36.156 1.532 RESID 66 (I): H 7.409 7.409 7.443 -0.034 RESID 67 (L): N 111.695 111.695 117.077 -5.382 RESID 67 (L): HA 3.654 3.654 3.940 -0.286 RESID 67 (L): C 177.460 177.460 179.106 -1.646 RESID 67 (L): CA 56.522 56.522 57.541 -1.019 RESID 67 (L): CB 41.923 41.923 41.559 0.364 RESID 67 (L): H 7.642 7.642 7.465 0.177 RESID 68 (T): N 103.350 103.350 109.756 -6.406 RESID 68 (T): HA 4.052 4.052 4.256 -0.204 RESID 68 (T): C 173.087 173.087 174.048 -0.961 RESID 68 (T): CA 61.460 61.460 62.619 -1.159 RESID 68 (T): CB 69.003 69.003 69.642 -0.639 RESID 68 (T): H 6.992 6.992 7.425 -0.433 RESID 69 (D): N 125.209 125.209 123.266 1.943 RESID 69 (D): HA 4.691 4.691 4.698 -0.007 RESID 69 (D): C 174.971 174.971 175.998 -1.027 RESID 69 (D): CA 52.764 52.764 53.481 -0.717 RESID 69 (D): CB 42.661 42.661 42.395 0.266 RESID 69 (D): H 7.134 7.134 7.926 -0.792 RESID 70 (A): N 128.317 128.317 130.342 -2.025 RESID 70 (A): HA 3.890 3.890 4.039 -0.149 RESID 70 (A): C 179.960 179.960 179.050 0.910 RESID 70 (A): CA 55.809 55.809 54.722 1.087 RESID 70 (A): CB 18.483 18.483 18.780 -0.297 RESID 70 (A): H 8.750 8.750 8.801 -0.051 RESID 71 (T): N 113.220 113.220 115.046 -1.826 RESID 71 (T): HA 3.966 3.966 4.067 -0.101 RESID 71 (T): C 177.142 177.142 176.788 0.354 RESID 71 (T): CA 66.023 66.023 66.118 -0.095 RESID 71 (T): CB 68.397 68.397 68.654 -0.257 RESID 71 (T): H 7.955 7.955 7.907 0.048 RESID 72 (K): N 122.037 122.037 122.261 -0.224 RESID 72 (K): HA 3.855 3.855 4.077 -0.222 RESID 72 (K): C 178.334 178.334 179.140 -0.806 RESID 72 (K): CA 59.919 59.919 59.120 0.799 RESID 72 (K): CB 32.946 32.946 31.976 0.970 RESID 72 (K): H 8.253 8.253 7.934 0.319 RESID 73 (R): N 120.463 120.463 119.257 1.206 RESID 73 (R): HA 3.639 3.639 4.206 -0.567 RESID 73 (R): C 177.355 177.355 178.819 -1.464 RESID 73 (R): CA 60.655 60.655 58.508 2.147 RESID 73 (R): CB 28.808 28.808 29.650 -0.842 RESID 73 (R): H 9.232 9.232 8.592 0.640 RESID 74 (N): N 114.968 114.968 118.051 -3.083 RESID 74 (N): HA 4.420 4.420 4.592 -0.172 RESID 74 (N): C 177.960 177.960 177.260 0.700 RESID 74 (N): CA 56.604 56.604 55.778 0.826 RESID 74 (N): CB 38.661 38.661 38.336 0.325 RESID 74 (N): H 7.537 7.537 7.759 -0.222 RESID 75 (I): N 118.531 118.531 119.730 -1.199 RESID 75 (I): HA 3.660 3.660 3.852 -0.192 RESID 75 (I): C 177.160 177.160 177.244 -0.084 RESID 75 (I): CA 65.134 65.134 62.873 2.261 RESID 75 (I): CB 38.671 38.671 38.141 0.530 RESID 75 (I): H 7.287 7.287 7.878 -0.591 RESID 76 (Y): N 122.674 122.674 122.157 0.517 RESID 76 (Y): HA 3.885 3.885 4.244 -0.359 RESID 76 (Y): C 177.613 177.613 177.449 0.164 RESID 76 (Y): CA 61.717 61.717 60.929 0.788 RESID 76 (Y): CB 39.310 39.310 38.123 1.187 RESID 76 (Y): H 8.933 8.933 8.650 0.283 RESID 77 (D): N 116.921 116.921 117.282 -0.361 RESID 77 (D): HA 4.420 4.420 4.016 0.404 RESID 77 (D): C 177.863 177.863 177.134 0.729 RESID 77 (D): CA 56.621 56.621 55.811 0.810 RESID 77 (D): CB 39.726 39.726 40.902 -1.176 RESID 77 (D): H 9.003 9.003 7.810 1.193 RESID 78 (K): N 117.429 117.429 117.219 0.210 RESID 78 (K): HA 3.933 3.933 4.312 -0.379 RESID 78 (K): C 177.446 177.446 177.181 0.265 RESID 78 (K): CA 58.137 58.137 57.134 1.003 RESID 78 (K): CB 33.982 33.982 34.890 -0.908 RESID 78 (K): H 7.036 7.036 7.774 -0.738 RESID 79 (Y): N 115.750 115.750 119.927 -4.177 RESID 79 (Y): HA 4.659 4.659 4.577 0.082 RESID 79 (Y): C 175.863 175.863 175.601 0.262 RESID 79 (Y): CA 56.617 56.617 57.469 -0.853 RESID 79 (Y): CB 42.109 42.109 39.526 2.583 RESID 79 (Y): H 8.381 8.381 8.620 -0.239 RESID 80 (G): N 110.036 110.036 110.791 -0.755 RESID 80 (G): C 174.776 174.776 175.379 -0.603 RESID 80 (G): CA 45.309 45.309 45.377 -0.068 RESID 80 (G): H 8.256 8.256 8.511 -0.255 RESID 81 (S): N 123.218 123.218 116.567 6.651 RESID 81 (S): HA 4.238 4.238 4.424 -0.186 RESID 81 (S): C 178.239 178.239 177.225 1.014 RESID 81 (S): CA 65.413 65.413 61.057 4.356 RESID 81 (S): CB 63.134 63.134 63.025 0.109 RESID 81 (S): H 9.624 9.624 8.619 1.005 RESID 82 (L): N 123.646 123.646 121.202 2.444 RESID 82 (L): HA 4.237 4.237 4.249 -0.012 RESID 82 (L): C 178.015 178.015 178.242 -0.227 RESID 82 (L): CA 58.128 58.128 58.168 -0.040 RESID 82 (L): CB 41.623 41.623 41.557 0.066 RESID 82 (L): H 9.236 9.236 7.942 1.294 RESID 83 (G): N 105.974 105.974 106.771 -0.797 RESID 83 (G): C 174.858 174.858 176.375 -1.517 RESID 83 (G): CA 47.774 47.774 47.347 0.427 RESID 83 (G): H 7.515 7.515 8.418 -0.903 RESID 84 (L): N 119.433 119.433 122.556 -3.123 RESID 84 (L): HA 4.069 4.069 4.052 0.017 RESID 84 (L): C 179.079 179.079 178.677 0.402 RESID 84 (L): CA 57.585 57.585 57.426 0.159 RESID 84 (L): CB 41.471 41.471 41.810 -0.339 RESID 84 (L): H 7.778 7.778 8.297 -0.519 RESID 85 (Y): N 121.542 121.542 120.940 0.602 RESID 85 (Y): HA 4.232 4.232 4.084 0.148 RESID 85 (Y): C 177.459 177.459 177.139 0.320 RESID 85 (Y): CA 61.132 61.132 61.344 -0.212 RESID 85 (Y): CB 38.557 38.557 38.336 0.221 RESID 85 (Y): H 7.896 7.896 8.386 -0.490 RESID 86 (V): N 120.172 120.172 117.315 2.857 RESID 86 (V): HA 3.227 3.227 3.650 -0.423 RESID 86 (V): C 178.004 178.004 177.347 0.657 RESID 86 (V): CA 66.465 66.465 63.709 2.756 RESID 86 (V): CB 31.405 31.405 32.220 -0.815 RESID 86 (V): H 8.490 8.490 7.841 0.649 RESID 87 (A): N 121.524 121.524 123.090 -1.566 RESID 87 (A): HA 3.691 3.691 4.113 -0.422 RESID 87 (A): C 179.885 179.885 179.185 0.700 RESID 87 (A): CA 54.528 54.528 55.438 -0.910 RESID 87 (A): CB 18.190 18.190 18.503 -0.313 RESID 87 (A): H 8.338 8.338 8.631 -0.293 RESID 88 (E): N 117.850 117.850 117.845 0.005 RESID 88 (E): HA 3.859 3.859 3.973 -0.114 RESID 88 (E): C 178.059 178.059 178.336 -0.277 RESID 88 (E): CA 58.750 58.750 58.680 0.070 RESID 88 (E): CB 29.509 29.509 29.118 0.391 RESID 88 (E): H 7.794 7.794 8.366 -0.572 RESID 89 (Q): N 116.020 116.020 116.861 -0.841 RESID 89 (Q): HA 3.661 3.661 3.932 -0.271 RESID 89 (Q): C 177.587 177.587 176.829 0.758 RESID 89 (Q): CA 57.104 57.104 57.643 -0.539 RESID 89 (Q): CB 28.684 28.684 28.963 -0.279 RESID 89 (Q): H 7.708 7.708 7.587 0.121 RESID 90 (F): N 114.406 114.406 115.273 -0.867 RESID 90 (F): HA 4.703 4.703 4.659 0.044 RESID 90 (F): C 176.259 176.259 175.380 0.879 RESID 90 (F): CA 57.368 57.368 58.884 -1.516 RESID 90 (F): CB 40.165 40.165 41.691 -1.526 RESID 90 (F): H 8.227 8.227 7.806 0.421 RESID 91 (G): N 111.190 111.190 107.418 3.772 RESID 91 (G): C 175.285 175.285 173.260 2.025 RESID 91 (G): CA 45.021 45.021 44.986 0.035 RESID 91 (G): H 7.630 7.630 7.664 -0.034 RESID 92 (E): N 123.544 123.544 122.984 0.560 RESID 92 (E): HA 3.807 3.807 3.939 -0.132 RESID 92 (E): C 177.916 177.916 176.907 1.009 RESID 92 (E): CA 59.398 59.398 58.533 0.865 RESID 92 (E): CB 29.534 29.534 29.844 -0.310 RESID 92 (E): H 8.799 8.799 8.814 -0.015 RESID 93 (E): N 118.412 118.412 116.695 1.717 RESID 93 (E): HA 4.185 4.185 4.123 0.062 RESID 93 (E): C 176.779 176.779 176.705 0.074 RESID 93 (E): CA 57.821 57.821 58.292 -0.471 RESID 93 (E): CB 28.796 28.796 29.579 -0.783 RESID 93 (E): H 9.413 9.413 8.502 0.911 RESID 94 (N): N 116.594 116.594 117.288 -0.694 RESID 94 (N): HA 4.915 4.915 4.693 0.222 RESID 94 (N): C 175.691 175.691 177.339 -1.648 RESID 94 (N): CA 53.301 53.301 54.578 -1.277 RESID 94 (N): CB 39.786 39.786 39.371 0.415 RESID 94 (N): H 7.826 7.826 7.911 -0.085 RESID 95 (V): N 120.021 120.021 115.790 4.231 RESID 95 (V): HA 3.681 3.681 4.087 -0.406 RESID 95 (V): C 176.290 176.290 177.879 -1.589 RESID 95 (V): CA 65.581 65.581 64.620 0.961 RESID 95 (V): CB 32.012 32.012 32.019 -0.007 RESID 95 (V): H 7.375 7.375 7.716 -0.341 RESID 96 (N): N 116.386 116.386 120.409 -4.023 RESID 96 (N): HA 4.437 4.437 4.463 -0.026 RESID 96 (N): C 176.755 176.755 177.336 -0.581 RESID 96 (N): CA 55.782 55.782 56.377 -0.595 RESID 96 (N): CB 38.094 38.094 38.228 -0.134 RESID 96 (N): H 8.336 8.336 7.832 0.504 RESID 97 (T): N 111.167 111.167 113.792 -2.625 RESID 97 (T): HA 3.978 3.978 4.189 -0.211 RESID 97 (T): C 174.623 174.623 175.233 -0.610 RESID 97 (T): CA 63.526 63.526 64.160 -0.634 RESID 97 (T): CB 69.072 69.072 68.784 0.288 RESID 97 (T): H 7.561 7.561 8.128 -0.567 RESID 98 (Y): N 120.595 120.595 121.393 -0.798 RESID 98 (Y): HA 3.959 3.959 4.633 -0.674 RESID 98 (Y): C 175.446 175.446 175.349 0.097 RESID 98 (Y): CA 59.747 59.747 57.567 2.180 RESID 98 (Y): CB 39.033 39.033 39.694 -0.661 RESID 98 (Y): H 7.493 7.493 7.667 -0.174 RESID 99 (F): N 117.597 117.597 118.869 -1.272 RESID 99 (F): HA 4.467 4.467 4.479 -0.012 RESID 99 (F): C 174.617 174.617 174.888 -0.271 RESID 99 (F): CA 58.158 58.158 57.627 0.531 RESID 99 (F): CB 40.378 40.378 38.864 1.514 RESID 99 (F): H 7.391 7.391 7.963 -0.572 N HA C CA CB H RESID 2 (A): -1.744 -0.385 0.380 2.032 -1.876 0.302 RESID 3 (D): 1.048 -0.342 -0.541 0.419 -0.970 0.153 RESID 4 (Q): 1.726 0.069 -0.825 -2.093 0.278 -0.228 RESID 5 (R): 2.590 -0.365 0.180 0.157 -0.294 0.059 RESID 6 (Q): -0.002 -0.279 0.331 -0.585 0.803 -0.143 RESID 7 (R): -1.906 -0.298 -0.309 -0.329 1.063 -0.627 RESID 8 (S): 2.130 -0.046 -0.852 -1.177 2.445 0.651 RESID 12 (S): -0.216 -0.275 0.629 0.262 0.483 0.162 RESID 13 (G): 7.531 ----- -2.041 2.286 ----- 2.435 RESID 14 (E): -4.161 0.504 2.111 -0.926 5.383 0.787 RESID 15 (S): 7.501 -0.073 2.935 6.297 -0.872 1.888 RESID 16 (L): 1.244 0.072 0.534 -0.685 -0.245 1.902 RESID 17 (Y): 0.885 -0.803 0.887 2.748 0.554 -0.897 RESID 18 (H): 0.087 0.082 ----- 0.046 -2.109 0.530 RESID 19 (V): 4.136 -0.112 -0.319 0.718 -0.636 -0.028 RESID 20 (L): 3.770 -0.336 -0.637 -0.786 -0.243 -0.674 RESID 21 (G): 0.997 ----- 0.572 1.231 ----- 0.021 RESID 22 (L): -1.587 0.086 1.024 -1.912 0.334 -0.061 RESID 23 (D): -1.154 -0.128 -1.073 -1.544 1.077 -0.480 RESID 24 (K): -4.479 -1.689 0.514 -0.603 2.684 -0.812 RESID 25 (N): -3.027 -0.262 -0.469 -0.706 -1.417 -0.504 RESID 26 (A): -0.453 -0.075 1.472 1.242 1.025 -0.064 RESID 27 (T): 1.650 0.208 -0.180 -0.121 1.487 1.030 RESID 28 (S): 2.561 -0.186 1.460 1.295 -0.031 0.442 RESID 29 (D): -3.097 -0.270 0.278 0.329 -0.461 0.341 RESID 30 (D): -0.380 -0.134 0.415 0.076 0.207 0.110 RESID 31 (I): 2.213 -0.132 -0.591 0.431 1.278 0.254 RESID 32 (K): 0.892 -0.211 -0.629 2.054 0.726 0.445 RESID 33 (K): -0.948 -0.172 0.486 1.268 1.018 0.315 RESID 34 (S): 0.469 0.034 0.556 0.249 -0.051 -0.171 RESID 35 (Y): -2.390 -0.482 -1.620 0.886 -0.041 0.883 RESID 36 (R): -2.518 -0.023 0.507 -0.312 -0.228 -0.418 RESID 37 (K): -1.808 -0.107 1.458 0.543 0.959 -0.398 RESID 38 (L): 3.079 -0.590 1.163 2.115 0.248 1.006 RESID 39 (A): -1.114 -0.253 -0.725 0.658 -1.596 1.092 RESID 40 (L): -2.021 -0.496 0.372 0.753 2.005 -0.976 RESID 41 (K): -1.895 -0.205 1.144 -0.230 0.446 -1.069 RESID 42 (Y): -1.273 -0.111 -1.763 -0.043 -0.706 0.154 RESID 43 (H): -0.742 -0.771 ----- 1.595 -0.373 -0.032 RESID 44 (P): ----- -0.377 1.326 0.482 -0.638 ----- RESID 45 (D): 3.907 -0.104 0.228 0.171 -0.721 1.805 RESID 46 (K): -0.266 0.012 -1.116 -1.919 -0.743 -0.408 RESID 47 (N): -0.549 -0.047 -1.505 0.430 1.929 -0.206 RESID 48 (P): ----- -0.224 -0.167 0.214 -0.691 ----- RESID 49 (D): -0.142 0.099 -0.312 -0.751 0.001 -0.010 RESID 50 (N): -2.907 0.084 -0.179 -0.415 0.647 -0.450 RESID 51 (P): ----- -0.041 0.147 0.447 -0.313 ----- RESID 52 (E): -0.788 0.101 0.177 -0.074 0.219 -0.228 RESID 53 (A): -0.040 -0.229 -0.639 -0.343 -0.425 -0.585 RESID 54 (A): -1.329 0.237 1.361 -0.304 -0.296 -0.160 RESID 55 (D): 2.159 0.002 0.386 0.162 -0.503 0.409 RESID 56 (K): 1.752 -0.113 0.010 -0.648 -1.001 -0.216 RESID 57 (F): 0.001 -0.149 0.444 0.312 0.006 -0.092 RESID 58 (K): -0.512 -0.086 1.069 0.818 -0.087 -0.008 RESID 59 (E): 1.295 -0.107 1.212 0.695 0.060 0.104 RESID 60 (I): 3.239 -0.145 0.319 1.090 0.728 0.203 RESID 61 (N): 1.686 0.003 1.509 0.435 -0.173 0.022 RESID 62 (N): 3.394 -0.222 -1.091 0.526 -0.029 0.800 RESID 63 (A): -2.081 -0.302 -0.313 1.252 0.739 0.152 RESID 64 (H): -5.233 -0.559 ----- 0.917 0.726 0.552 RESID 65 (A): 2.868 -0.316 0.775 1.155 -1.507 -0.571 RESID 66 (I): -1.227 -0.294 -0.888 0.200 1.532 -0.034 RESID 67 (L): -5.382 -0.286 -1.646 -1.019 0.364 0.177 RESID 68 (T): -6.406 -0.204 -0.961 -1.159 -0.639 -0.433 RESID 69 (D): 1.943 -0.007 -1.027 -0.717 0.266 -0.792 RESID 70 (A): -2.025 -0.149 0.910 1.087 -0.297 -0.051 RESID 71 (T): -1.826 -0.101 0.354 -0.095 -0.257 0.048 RESID 72 (K): -0.224 -0.222 -0.806 0.799 0.970 0.319 RESID 73 (R): 1.206 -0.567 -1.464 2.147 -0.842 0.640 RESID 74 (N): -3.083 -0.172 0.700 0.826 0.325 -0.222 RESID 75 (I): -1.199 -0.192 -0.084 2.261 0.530 -0.591 RESID 76 (Y): 0.517 -0.359 0.164 0.788 1.187 0.283 RESID 77 (D): -0.361 0.404 0.729 0.810 -1.176 1.193 RESID 78 (K): 0.210 -0.379 0.265 1.003 -0.908 -0.738 RESID 79 (Y): -4.177 0.082 0.262 -0.853 2.583 -0.239 RESID 80 (G): -0.755 ----- -0.603 -0.068 ----- -0.255 RESID 81 (S): 6.651 -0.186 1.014 4.356 0.109 1.005 RESID 82 (L): 2.444 -0.012 -0.227 -0.040 0.066 1.294 RESID 83 (G): -0.797 ----- -1.517 0.427 ----- -0.903 RESID 84 (L): -3.123 0.017 0.402 0.159 -0.339 -0.519 RESID 85 (Y): 0.602 0.148 0.320 -0.212 0.221 -0.490 RESID 86 (V): 2.857 -0.423 0.657 2.756 -0.815 0.649 RESID 87 (A): -1.566 -0.422 0.700 -0.910 -0.313 -0.293 RESID 88 (E): 0.005 -0.114 -0.277 0.070 0.391 -0.572 RESID 89 (Q): -0.841 -0.271 0.758 -0.539 -0.279 0.121 RESID 90 (F): -0.867 0.044 0.879 -1.516 -1.526 0.421 RESID 91 (G): 3.772 ----- 2.025 0.035 ----- -0.034 RESID 92 (E): 0.560 -0.132 1.009 0.865 -0.310 -0.015 RESID 93 (E): 1.717 0.062 0.074 -0.471 -0.783 0.911 RESID 94 (N): -0.694 0.222 -1.648 -1.277 0.415 -0.085 RESID 95 (V): 4.231 -0.406 -1.589 0.961 -0.007 -0.341 RESID 96 (N): -4.023 -0.026 -0.581 -0.595 -0.134 0.504 RESID 97 (T): -2.625 -0.211 -0.610 -0.634 0.288 -0.567 RESID 98 (Y): -0.798 -0.674 0.097 2.180 -0.661 -0.174 RESID 99 (F): -1.272 -0.012 -0.271 0.531 1.514 -0.572 DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 92 Average Difference: 0.027 +/- 2.633 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 101 Average Difference: 0.189 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 93 Average Difference: -0.064 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.303 ppm Count: 96 Average Difference: -0.354 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 91 Average Difference: -0.110 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 92 Average Difference: -0.088 +/- 0.667 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.579 -0.549 RESID 1 (M): C 172.238 172.238 175.775 -3.537 RESID 1 (M): CA 55.003 55.003 54.372 0.631 RESID 1 (M): CB 32.969 32.969 33.336 -0.367 RESID 2 (A): N 126.897 126.897 127.701 -0.804 RESID 2 (A): HA 4.299 4.299 4.270 0.029 RESID 2 (A): C 176.894 176.894 176.806 0.088 RESID 2 (A): CA 52.535 52.535 52.641 -0.106 RESID 2 (A): CB 19.138 19.138 19.046 0.092 RESID 2 (A): H 8.666 8.666 8.299 0.367 RESID 3 (D): N 120.071 120.071 122.224 -2.153 RESID 3 (D): HA 4.468 4.468 4.665 -0.197 RESID 3 (D): C 176.349 176.349 177.809 -1.460 RESID 3 (D): CA 54.251 54.251 53.427 0.824 RESID 3 (D): CB 41.147 41.147 42.690 -1.543 RESID 3 (D): H 8.330 8.330 8.360 -0.030 RESID 4 (Q): N 120.940 120.940 121.309 -0.369 RESID 4 (Q): HA 4.230 4.230 4.159 0.071 RESID 4 (Q): C 176.109 176.109 177.755 -1.646 RESID 4 (Q): CA 56.053 56.053 58.047 -1.994 RESID 4 (Q): CB 29.217 29.217 28.391 0.826 RESID 4 (Q): H 8.341 8.341 8.893 -0.552 RESID 5 (R): N 121.419 121.419 120.043 1.376 RESID 5 (R): HA 4.199 4.199 4.105 0.094 RESID 5 (R): C 176.414 176.414 176.335 0.079 RESID 5 (R): CA 56.460 56.460 58.143 -1.683 RESID 5 (R): CB 30.536 30.536 30.468 0.068 RESID 5 (R): H 8.298 8.298 7.646 0.652 RESID 6 (Q): N 120.823 120.823 114.871 5.952 RESID 6 (Q): HA 4.142 4.142 4.047 0.095 RESID 6 (Q): C 175.835 175.835 176.277 -0.442 RESID 6 (Q): CA 56.027 56.027 57.024 -0.997 RESID 6 (Q): CB 28.991 28.991 27.704 1.287 RESID 6 (Q): H 8.288 8.288 8.287 0.001 RESID 7 (R): N 121.497 121.497 120.603 0.894 RESID 7 (R): HA 4.239 4.239 4.459 -0.220 RESID 7 (R): C 176.109 176.109 176.567 -0.458 RESID 7 (R): CA 56.075 56.075 57.155 -1.080 RESID 7 (R): CB 30.913 30.913 30.280 0.633 RESID 7 (R): H 8.127 8.127 8.721 -0.594 RESID 8 (S): N 117.424 117.424 114.951 2.473 RESID 8 (S): HA 4.457 4.457 4.476 -0.019 RESID 8 (S): C 173.743 173.743 174.541 -0.798 RESID 8 (S): CA 57.277 57.277 58.989 -1.712 RESID 8 (S): CB 65.869 65.869 63.582 2.287 RESID 8 (S): H 8.701 8.701 8.028 0.673 RESID 12 (S): N 118.043 118.043 119.466 -1.423 RESID 12 (S): HA 4.415 4.415 4.884 -0.469 RESID 12 (S): C 175.451 175.451 175.454 -0.003 RESID 12 (S): CA 58.897 58.897 58.115 0.782 RESID 12 (S): CB 65.004 65.004 64.616 0.388 RESID 12 (S): H 8.114 8.114 8.264 -0.150 RESID 13 (G): N 119.209 119.209 112.232 6.977 RESID 13 (G): C 173.208 173.208 175.557 -2.349 RESID 13 (G): CA 47.220 47.220 46.685 0.535 RESID 13 (G): H 11.145 11.145 9.034 2.111 RESID 14 (E): N 114.736 114.736 119.554 -4.818 RESID 14 (E): HA 4.706 4.706 4.395 0.311 RESID 14 (E): C 179.762 179.762 177.901 1.861 RESID 14 (E): CA 56.887 56.887 58.170 -1.283 RESID 14 (E): CB 33.808 33.808 29.136 4.672 RESID 14 (E): H 8.819 8.819 8.691 0.128 RESID 15 (S): N 121.815 121.815 114.755 7.060 RESID 15 (S): HA 3.996 3.996 4.530 -0.534 RESID 15 (S): C 177.835 177.835 175.236 2.599 RESID 15 (S): CA 64.134 64.134 57.963 6.171 RESID 15 (S): CB 61.933 61.933 63.322 -1.389 RESID 15 (S): H 9.877 9.877 7.547 2.330 RESID 16 (L): N 122.781 122.781 122.371 0.410 RESID 16 (L): HA 3.918 3.918 3.799 0.119 RESID 16 (L): C 178.520 178.520 178.174 0.346 RESID 16 (L): CA 57.487 57.487 58.199 -0.712 RESID 16 (L): CB 41.022 41.022 40.881 0.141 RESID 16 (L): H 9.039 9.039 7.419 1.620 RESID 17 (Y): N 113.879 113.879 112.430 1.449 RESID 17 (Y): HA 3.692 3.692 4.473 -0.781 RESID 17 (Y): C 179.459 179.459 178.830 0.629 RESID 17 (Y): CA 62.280 62.280 60.257 2.023 RESID 17 (Y): CB 37.124 37.124 37.691 -0.567 RESID 17 (Y): H 6.659 6.659 7.359 -0.700 RESID 18 (H): N 117.389 117.389 118.508 -1.119 RESID 18 (H): HA 4.602 4.602 4.454 0.148 RESID 18 (H): CA 58.136 58.136 58.223 -0.087 RESID 18 (H): CB 28.081 28.081 30.727 -2.646 RESID 18 (H): H 7.925 7.925 7.824 0.101 RESID 19 (V): N 121.341 121.341 117.271 4.070 RESID 19 (V): HA 3.707 3.707 3.756 -0.049 RESID 19 (V): C 176.333 176.333 176.534 -0.201 RESID 19 (V): CA 65.840 65.840 65.168 0.672 RESID 19 (V): CB 31.422 31.422 32.188 -0.766 RESID 19 (V): H 7.872 7.872 8.080 -0.208 RESID 20 (L): N 114.766 114.766 110.975 3.791 RESID 20 (L): HA 4.329 4.329 4.648 -0.319 RESID 20 (L): C 176.081 176.081 177.382 -1.301 RESID 20 (L): CA 53.508 53.508 54.062 -0.554 RESID 20 (L): CB 42.723 42.723 42.656 0.067 RESID 20 (L): H 6.604 6.604 7.295 -0.691 RESID 21 (G): N 109.076 109.076 106.818 2.258 RESID 21 (G): C 174.358 174.358 174.324 0.034 RESID 21 (G): CA 46.360 46.360 45.647 0.713 RESID 21 (G): H 7.941 7.941 7.921 0.020 RESID 22 (L): N 119.508 119.508 123.725 -4.217 RESID 22 (L): HA 4.743 4.743 4.641 0.102 RESID 22 (L): C 174.915 174.915 174.708 0.207 RESID 22 (L): CA 52.887 52.887 53.926 -1.039 RESID 22 (L): CB 46.070 46.070 43.331 2.739 RESID 22 (L): H 7.821 7.821 7.738 0.083 RESID 23 (D): N 118.798 118.798 119.856 -1.058 RESID 23 (D): HA 4.662 4.662 4.804 -0.142 RESID 23 (D): C 175.124 175.124 175.338 -0.214 RESID 23 (D): CA 52.211 52.211 54.026 -1.815 RESID 23 (D): CB 43.333 43.333 42.274 1.059 RESID 23 (D): H 8.015 8.015 8.477 -0.462 RESID 24 (K): N 116.031 116.031 118.403 -2.372 RESID 24 (K): HA 2.198 2.198 3.782 -1.584 RESID 24 (K): C 175.965 175.965 175.633 0.332 RESID 24 (K): CA 57.408 57.408 58.054 -0.646 RESID 24 (K): CB 32.423 32.423 30.143 2.280 RESID 24 (K): H 7.852 7.852 8.362 -0.510 RESID 25 (N): N 114.282 114.282 116.831 -2.549 RESID 25 (N): HA 4.447 4.447 4.729 -0.282 RESID 25 (N): C 175.173 175.173 175.205 -0.032 RESID 25 (N): CA 52.944 52.944 54.071 -1.127 RESID 25 (N): CB 37.763 37.763 39.276 -1.513 RESID 25 (N): H 7.591 7.591 8.267 -0.676 RESID 26 (A): N 122.946 122.946 123.035 -0.089 RESID 26 (A): HA 4.359 4.359 4.569 -0.210 RESID 26 (A): C 177.963 177.963 177.140 0.823 RESID 26 (A): CA 52.934 52.934 51.778 1.156 RESID 26 (A): CB 20.958 20.958 19.560 1.398 RESID 26 (A): H 7.565 7.565 7.685 -0.120 RESID 27 (T): N 112.986 112.986 109.982 3.004 RESID 27 (T): HA 4.588 4.588 4.347 0.241 RESID 27 (T): C 176.027 176.027 176.099 -0.072 RESID 27 (T): CA 60.422 60.422 60.897 -0.475 RESID 27 (T): CB 71.773 71.773 70.751 1.022 RESID 27 (T): H 9.054 9.054 7.932 1.122 RESID 28 (S): N 115.865 115.865 115.478 0.387 RESID 28 (S): HA 3.914 3.914 4.217 -0.303 RESID 28 (S): C 176.652 176.652 174.960 1.692 RESID 28 (S): CA 62.453 62.453 60.706 1.747 RESID 28 (S): CB 62.412 62.412 62.783 -0.371 RESID 28 (S): H 9.070 9.070 8.777 0.293 RESID 29 (D): N 120.040 120.040 120.780 -0.740 RESID 29 (D): HA 4.409 4.409 4.682 -0.273 RESID 29 (D): C 178.081 178.081 177.416 0.665 RESID 29 (D): CA 57.769 57.769 57.480 0.289 RESID 29 (D): CB 40.973 40.973 41.428 -0.455 RESID 29 (D): H 8.135 8.135 7.839 0.296 RESID 30 (D): N 120.930 120.930 120.443 0.487 RESID 30 (D): HA 4.361 4.361 4.594 -0.233 RESID 30 (D): C 179.367 179.367 178.653 0.714 RESID 30 (D): CA 57.678 57.678 56.602 1.076 RESID 30 (D): CB 40.986 40.986 41.192 -0.206 RESID 30 (D): H 7.831 7.831 7.525 0.306 RESID 31 (I): N 121.829 121.829 119.553 2.276 RESID 31 (I): HA 3.505 3.505 3.648 -0.143 RESID 31 (I): C 177.197 177.197 177.820 -0.623 RESID 31 (I): CA 65.566 65.566 65.017 0.549 RESID 31 (I): CB 38.370 38.370 37.182 1.188 RESID 31 (I): H 8.155 8.155 7.933 0.222 RESID 32 (K): N 119.499 119.499 118.516 0.983 RESID 32 (K): HA 4.061 4.061 4.198 -0.137 RESID 32 (K): C 178.954 178.954 179.487 -0.533 RESID 32 (K): CA 60.749 60.749 58.525 2.224 RESID 32 (K): CB 32.657 32.657 31.907 0.751 RESID 32 (K): H 8.134 8.134 7.562 0.572 RESID 33 (K): N 118.935 118.935 119.964 -1.029 RESID 33 (K): HA 3.958 3.958 4.107 -0.149 RESID 33 (K): C 179.631 179.631 179.255 0.376 RESID 33 (K): CA 60.008 60.008 58.764 1.244 RESID 33 (K): CB 32.760 32.760 31.578 1.182 RESID 33 (K): H 8.327 8.327 7.490 0.837 RESID 34 (S): N 115.063 115.063 114.375 0.688 RESID 34 (S): HA 4.251 4.251 4.176 0.075 RESID 34 (S): C 176.422 176.422 176.118 0.304 RESID 34 (S): CA 61.804 61.804 61.476 0.328 RESID 34 (S): CB 63.023 63.023 63.111 -0.088 RESID 34 (S): H 8.188 8.188 8.340 -0.152 RESID 35 (Y): N 119.277 119.277 121.128 -1.851 RESID 35 (Y): HA 3.881 3.881 4.317 -0.436 RESID 35 (Y): C 175.618 175.618 177.205 -1.587 RESID 35 (Y): CA 61.769 61.769 60.776 0.994 RESID 35 (Y): CB 38.836 38.836 38.495 0.341 RESID 35 (Y): H 8.477 8.477 7.505 0.972 RESID 36 (R): N 116.689 116.689 119.596 -2.907 RESID 36 (R): HA 3.441 3.441 3.288 0.153 RESID 36 (R): C 178.782 178.782 178.197 0.585 RESID 36 (R): CA 59.563 59.563 59.676 -0.113 RESID 36 (R): CB 29.868 29.868 30.120 -0.252 RESID 36 (R): H 7.958 7.958 8.155 -0.197 RESID 37 (K): N 116.988 116.988 118.911 -1.923 RESID 37 (K): HA 3.960 3.960 4.063 -0.103 RESID 37 (K): C 179.533 179.533 177.782 1.751 RESID 37 (K): CA 59.394 59.394 58.880 0.514 RESID 37 (K): CB 32.756 32.756 31.843 0.913 RESID 37 (K): H 7.326 7.326 8.039 -0.713 RESID 38 (L): N 120.813 120.813 118.798 2.015 RESID 38 (L): HA 4.018 4.018 4.463 -0.445 RESID 38 (L): C 178.418 178.418 178.439 -0.021 RESID 38 (L): CA 57.415 57.415 56.260 1.155 RESID 38 (L): CB 42.325 42.325 42.293 0.032 RESID 38 (L): H 8.283 8.283 7.296 0.987 RESID 39 (A): N 122.663 122.663 122.995 -0.332 RESID 39 (A): HA 3.888 3.888 4.140 -0.252 RESID 39 (A): C 179.307 179.307 178.953 0.354 RESID 39 (A): CA 55.369 55.369 55.337 0.033 RESID 39 (A): CB 16.964 16.964 18.314 -1.351 RESID 39 (A): H 9.004 9.004 7.850 1.154 RESID 40 (L): N 114.589 114.589 113.034 1.555 RESID 40 (L): HA 4.019 4.019 4.427 -0.408 RESID 40 (L): C 178.908 178.908 177.557 1.351 RESID 40 (L): CA 57.302 57.302 55.841 1.461 RESID 40 (L): CB 41.988 41.988 40.380 1.608 RESID 40 (L): H 6.909 6.909 7.522 -0.613 RESID 41 (K): N 118.184 118.184 119.528 -1.344 RESID 41 (K): HA 3.827 3.827 3.999 -0.172 RESID 41 (K): C 178.253 178.253 177.530 0.723 RESID 41 (K): CA 58.743 58.743 58.763 -0.020 RESID 41 (K): CB 32.937 32.937 32.794 0.143 RESID 41 (K): H 7.172 7.172 7.855 -0.683 RESID 42 (Y): N 113.982 113.982 116.466 -2.484 RESID 42 (Y): HA 4.480 4.480 4.574 -0.094 RESID 42 (Y): C 173.188 173.188 175.030 -1.842 RESID 42 (Y): CA 58.062 58.062 58.403 -0.341 RESID 42 (Y): CB 38.451 38.451 39.287 -0.836 RESID 42 (Y): H 7.749 7.749 8.344 -0.595 RESID 43 (H): N 120.738 120.738 121.245 -0.507 RESID 43 (H): HA 3.554 3.554 4.305 -0.751 RESID 43 (H): CA 56.601 56.601 53.167 3.434 RESID 43 (H): CB 30.944 30.944 31.384 -0.440 RESID 43 (H): H 7.181 7.181 7.723 -0.542 RESID 44 (P): HA 4.000 4.000 4.423 -0.423 RESID 44 (P): C 178.984 178.984 177.274 1.710 RESID 44 (P): CA 65.455 65.455 64.915 0.540 RESID 44 (P): CB 31.558 31.558 31.948 -0.390 RESID 45 (D): N 121.038 121.038 116.619 4.419 RESID 45 (D): HA 4.347 4.347 4.293 0.054 RESID 45 (D): C 177.804 177.804 177.247 0.557 RESID 45 (D): CA 56.514 56.514 56.227 0.287 RESID 45 (D): CB 40.045 40.045 40.466 -0.421 RESID 45 (D): H 10.495 10.495 8.303 2.192 RESID 46 (K): N 116.137 116.137 116.059 0.078 RESID 46 (K): HA 4.339 4.339 4.330 0.009 RESID 46 (K): C 175.542 175.542 176.554 -1.012 RESID 46 (K): CA 54.818 54.818 56.564 -1.746 RESID 46 (K): CB 33.138 33.138 33.946 -0.808 RESID 46 (K): H 7.495 7.495 7.843 -0.348 RESID 47 (N): N 117.774 117.774 118.533 -0.759 RESID 47 (N): HA 5.123 5.123 5.155 -0.032 RESID 47 (N): C 171.456 171.456 172.932 -1.476 RESID 47 (N): CA 51.543 51.543 51.136 0.407 RESID 47 (N): CB 41.347 41.347 39.535 1.812 RESID 47 (N): H 7.472 7.472 7.671 -0.199 RESID 48 (P): HA 4.351 4.351 4.515 -0.164 RESID 48 (P): C 177.232 177.232 177.292 -0.060 RESID 48 (P): CA 64.044 64.044 63.729 0.315 RESID 48 (P): CB 31.559 31.559 32.259 -0.700 RESID 49 (D): N 117.650 117.650 117.994 -0.344 RESID 49 (D): HA 4.381 4.381 4.296 0.085 RESID 49 (D): C 174.704 174.704 174.918 -0.214 RESID 49 (D): CA 54.508 54.508 55.133 -0.625 RESID 49 (D): CB 40.304 40.304 40.283 0.021 RESID 49 (D): H 8.648 8.648 8.653 -0.005 RESID 50 (N): N 114.697 114.697 117.564 -2.867 RESID 50 (N): HA 5.178 5.178 5.111 0.067 RESID 50 (N): C 173.754 173.754 173.759 -0.005 RESID 50 (N): CA 50.185 50.185 50.827 -0.642 RESID 50 (N): CB 39.524 39.524 38.734 0.790 RESID 50 (N): H 7.358 7.358 7.972 -0.614 RESID 51 (P): HA 4.356 4.356 4.361 -0.005 RESID 51 (P): C 178.252 178.252 178.157 0.095 RESID 51 (P): CA 64.656 64.656 64.278 0.378 RESID 51 (P): CB 32.069 32.069 32.368 -0.299 RESID 52 (E): N 118.533 118.533 119.156 -0.623 RESID 52 (E): HA 4.184 4.184 4.074 0.110 RESID 52 (E): C 178.703 178.703 178.595 0.108 RESID 52 (E): CA 58.865 58.865 58.972 -0.107 RESID 52 (E): CB 29.198 29.198 28.928 0.270 RESID 52 (E): H 8.047 8.047 8.373 -0.326 RESID 53 (A): N 122.127 122.127 121.923 0.204 RESID 53 (A): HA 3.968 3.968 4.217 -0.249 RESID 53 (A): C 178.536 178.536 179.155 -0.619 RESID 53 (A): CA 54.971 54.971 55.006 -0.035 RESID 53 (A): CB 17.817 17.817 18.261 -0.444 RESID 53 (A): H 7.611 7.611 8.222 -0.611 RESID 54 (A): N 119.528 119.528 121.087 -1.559 RESID 54 (A): HA 4.220 4.220 4.051 0.169 RESID 54 (A): C 180.836 180.836 179.246 1.590 RESID 54 (A): CA 55.152 55.152 55.539 -0.387 RESID 54 (A): CB 17.860 17.860 18.135 -0.275 RESID 54 (A): H 7.687 7.687 7.782 -0.095 RESID 55 (D): N 120.085 120.085 118.491 1.594 RESID 55 (D): HA 4.410 4.410 4.396 0.014 RESID 55 (D): C 178.919 178.919 178.530 0.389 RESID 55 (D): CA 57.365 57.365 57.413 -0.048 RESID 55 (D): CB 40.282 40.282 40.743 -0.461 RESID 55 (D): H 7.984 7.984 7.618 0.366 RESID 56 (K): N 120.921 120.921 119.150 1.771 RESID 56 (K): HA 3.903 3.903 3.838 0.065 RESID 56 (K): C 178.810 178.810 178.799 0.011 RESID 56 (K): CA 58.376 58.376 58.990 -0.614 RESID 56 (K): CB 30.911 30.911 31.841 -0.930 RESID 56 (K): H 7.774 7.774 7.909 -0.135 RESID 57 (F): N 120.024 120.024 119.948 0.076 RESID 57 (F): HA 3.999 3.999 4.166 -0.167 RESID 57 (F): C 177.531 177.531 177.187 0.344 RESID 57 (F): CA 61.493 61.493 60.969 0.524 RESID 57 (F): CB 39.055 39.055 39.114 -0.059 RESID 57 (F): H 8.834 8.834 8.966 -0.132 RESID 58 (K): N 119.344 119.344 120.036 -0.692 RESID 58 (K): HA 3.926 3.926 3.979 -0.053 RESID 58 (K): C 179.141 179.141 178.373 0.768 RESID 58 (K): CA 59.907 59.907 59.175 0.732 RESID 58 (K): CB 32.240 32.240 32.396 -0.156 RESID 58 (K): H 7.857 7.857 7.894 -0.037 RESID 59 (E): N 119.706 119.706 118.875 0.831 RESID 59 (E): HA 4.046 4.046 4.101 -0.055 RESID 59 (E): C 180.089 180.089 178.913 1.176 RESID 59 (E): CA 59.400 59.400 58.839 0.561 RESID 59 (E): CB 29.879 29.879 29.499 0.380 RESID 59 (E): H 7.724 7.724 7.928 -0.204 RESID 60 (I): N 119.339 119.339 115.740 3.599 RESID 60 (I): HA 3.663 3.663 3.799 -0.136 RESID 60 (I): C 177.556 177.556 177.269 0.287 RESID 60 (I): CA 65.133 65.133 64.041 1.092 RESID 60 (I): CB 38.449 38.449 37.676 0.773 RESID 60 (I): H 8.378 8.378 8.059 0.319 RESID 61 (N): N 119.914 119.914 118.351 1.563 RESID 61 (N): HA 4.283 4.283 4.161 0.122 RESID 61 (N): C 177.775 177.775 176.260 1.515 RESID 61 (N): CA 56.606 56.606 55.995 0.611 RESID 61 (N): CB 38.219 38.219 38.306 -0.087 RESID 61 (N): H 8.050 8.050 7.850 0.200 RESID 62 (N): N 119.459 119.459 116.165 3.294 RESID 62 (N): HA 4.280 4.280 4.542 -0.262 RESID 62 (N): C 175.797 175.797 176.751 -0.954 RESID 62 (N): CA 56.604 56.604 56.122 0.482 RESID 62 (N): CB 38.787 38.787 38.893 -0.106 RESID 62 (N): H 8.041 8.041 7.187 0.854 RESID 63 (A): N 119.724 119.724 121.433 -1.709 RESID 63 (A): HA 3.666 3.666 3.891 -0.225 RESID 63 (A): C 178.412 178.412 178.485 -0.073 RESID 63 (A): CA 55.469 55.469 54.040 1.429 RESID 63 (A): CB 18.577 18.577 18.337 0.240 RESID 63 (A): H 7.879 7.879 7.874 0.005 RESID 64 (H): N 114.572 114.572 120.064 -5.492 RESID 64 (H): HA 3.516 3.516 4.086 -0.570 RESID 64 (H): CA 60.180 60.180 59.456 0.724 RESID 64 (H): CB 29.842 29.842 29.172 0.670 RESID 64 (H): H 8.006 8.006 7.574 0.432 RESID 65 (A): N 122.304 122.304 120.517 1.787 RESID 65 (A): HA 3.478 3.478 3.936 -0.458 RESID 65 (A): C 179.614 179.614 178.977 0.637 RESID 65 (A): CA 54.927 54.927 54.491 0.436 RESID 65 (A): CB 18.014 18.014 19.040 -1.026 RESID 65 (A): H 7.955 7.955 8.653 -0.698 RESID 66 (I): N 116.608 116.608 118.676 -2.068 RESID 66 (I): HA 3.415 3.415 3.703 -0.288 RESID 66 (I): C 176.810 176.810 178.174 -1.364 RESID 66 (I): CA 63.632 63.632 63.474 0.158 RESID 66 (I): CB 37.688 37.688 35.967 1.721 RESID 66 (I): H 7.409 7.409 7.447 -0.038 RESID 67 (L): N 111.695 111.695 118.133 -6.438 RESID 67 (L): HA 3.654 3.654 4.016 -0.362 RESID 67 (L): C 177.460 177.460 179.405 -1.945 RESID 67 (L): CA 56.522 56.522 58.015 -1.493 RESID 67 (L): CB 41.923 41.923 41.345 0.578 RESID 67 (L): H 7.642 7.642 7.473 0.169 RESID 68 (T): N 103.350 103.350 110.257 -6.907 RESID 68 (T): HA 4.052 4.052 4.301 -0.249 RESID 68 (T): C 173.087 173.087 173.906 -0.819 RESID 68 (T): CA 61.460 61.460 62.765 -1.305 RESID 68 (T): CB 69.003 69.003 69.560 -0.557 RESID 68 (T): H 6.992 6.992 7.675 -0.683 RESID 69 (D): N 125.209 125.209 123.230 1.979 RESID 69 (D): HA 4.691 4.691 4.742 -0.051 RESID 69 (D): C 174.971 174.971 176.012 -1.041 RESID 69 (D): CA 52.764 52.764 53.206 -0.442 RESID 69 (D): CB 42.661 42.661 42.389 0.272 RESID 69 (D): H 7.134 7.134 8.038 -0.904 RESID 70 (A): N 128.317 128.317 130.259 -1.942 RESID 70 (A): HA 3.890 3.890 4.064 -0.174 RESID 70 (A): C 179.960 179.960 179.094 0.866 RESID 70 (A): CA 55.809 55.809 54.797 1.012 RESID 70 (A): CB 18.483 18.483 18.880 -0.397 RESID 70 (A): H 8.750 8.750 8.814 -0.064 RESID 71 (T): N 113.220 113.220 114.720 -1.500 RESID 71 (T): HA 3.966 3.966 4.016 -0.050 RESID 71 (T): C 177.142 177.142 176.658 0.484 RESID 71 (T): CA 66.023 66.023 66.902 -0.879 RESID 71 (T): CB 68.397 68.397 68.664 -0.267 RESID 71 (T): H 7.955 7.955 8.235 -0.280 RESID 72 (K): N 122.037 122.037 121.742 0.295 RESID 72 (K): HA 3.855 3.855 4.157 -0.302 RESID 72 (K): C 178.334 178.334 179.041 -0.707 RESID 72 (K): CA 59.919 59.919 59.107 0.812 RESID 72 (K): CB 32.946 32.946 32.033 0.913 RESID 72 (K): H 8.253 8.253 7.714 0.539 RESID 73 (R): N 120.463 120.463 119.465 0.998 RESID 73 (R): HA 3.639 3.639 4.226 -0.587 RESID 73 (R): C 177.355 177.355 178.924 -1.569 RESID 73 (R): CA 60.655 60.655 58.617 2.038 RESID 73 (R): CB 28.808 28.808 29.754 -0.946 RESID 73 (R): H 9.232 9.232 8.315 0.917 RESID 74 (N): N 114.968 114.968 117.879 -2.911 RESID 74 (N): HA 4.420 4.420 4.639 -0.219 RESID 74 (N): C 177.960 177.960 177.130 0.830 RESID 74 (N): CA 56.604 56.604 55.661 0.943 RESID 74 (N): CB 38.661 38.661 38.431 0.230 RESID 74 (N): H 7.537 7.537 7.910 -0.373 RESID 75 (I): N 118.531 118.531 120.733 -2.202 RESID 75 (I): HA 3.660 3.660 3.998 -0.338 RESID 75 (I): C 177.160 177.160 177.438 -0.278 RESID 75 (I): CA 65.134 65.134 63.201 1.933 RESID 75 (I): CB 38.671 38.671 38.133 0.539 RESID 75 (I): H 7.287 7.287 7.852 -0.565 RESID 76 (Y): N 122.674 122.674 122.322 0.352 RESID 76 (Y): HA 3.885 3.885 4.295 -0.410 RESID 76 (Y): C 177.613 177.613 177.495 0.118 RESID 76 (Y): CA 61.717 61.717 61.023 0.694 RESID 76 (Y): CB 39.310 39.310 38.229 1.081 RESID 76 (Y): H 8.933 8.933 8.777 0.156 RESID 77 (D): N 116.921 116.921 117.162 -0.241 RESID 77 (D): HA 4.420 4.420 4.085 0.335 RESID 77 (D): C 177.863 177.863 177.062 0.801 RESID 77 (D): CA 56.621 56.621 55.850 0.771 RESID 77 (D): CB 39.726 39.726 40.926 -1.200 RESID 77 (D): H 9.003 9.003 7.856 1.147 RESID 78 (K): N 117.429 117.429 117.058 0.371 RESID 78 (K): HA 3.933 3.933 4.181 -0.248 RESID 78 (K): C 177.446 177.446 176.974 0.472 RESID 78 (K): CA 58.137 58.137 56.976 1.161 RESID 78 (K): CB 33.982 33.982 34.645 -0.663 RESID 78 (K): H 7.036 7.036 7.702 -0.666 RESID 79 (Y): N 115.750 115.750 119.103 -3.353 RESID 79 (Y): HA 4.659 4.659 4.688 -0.029 RESID 79 (Y): C 175.863 175.863 176.027 -0.164 RESID 79 (Y): CA 56.617 56.617 57.331 -0.714 RESID 79 (Y): CB 42.109 42.109 39.558 2.551 RESID 79 (Y): H 8.381 8.381 8.512 -0.131 RESID 80 (G): N 110.036 110.036 110.377 -0.341 RESID 80 (G): C 174.776 174.776 175.525 -0.749 RESID 80 (G): CA 45.309 45.309 45.288 0.021 RESID 80 (G): H 8.256 8.256 8.639 -0.383 RESID 81 (S): N 123.218 123.218 116.210 7.008 RESID 81 (S): HA 4.238 4.238 4.488 -0.250 RESID 81 (S): C 178.239 178.239 176.749 1.490 RESID 81 (S): CA 65.413 65.413 61.484 3.929 RESID 81 (S): CB 63.134 63.134 63.148 -0.014 RESID 81 (S): H 9.624 9.624 8.451 1.173 RESID 82 (L): N 123.646 123.646 120.805 2.841 RESID 82 (L): HA 4.237 4.237 4.184 0.053 RESID 82 (L): C 178.015 178.015 178.456 -0.441 RESID 82 (L): CA 58.128 58.128 58.611 -0.483 RESID 82 (L): CB 41.623 41.623 41.480 0.144 RESID 82 (L): H 9.236 9.236 8.235 1.001 RESID 83 (G): N 105.974 105.974 106.391 -0.417 RESID 83 (G): C 174.858 174.858 176.394 -1.536 RESID 83 (G): CA 47.774 47.774 47.241 0.533 RESID 83 (G): H 7.515 7.515 8.362 -0.847 RESID 84 (L): N 119.433 119.433 122.754 -3.321 RESID 84 (L): HA 4.069 4.069 4.075 -0.006 RESID 84 (L): C 179.079 179.079 178.676 0.403 RESID 84 (L): CA 57.585 57.585 57.396 0.189 RESID 84 (L): CB 41.471 41.471 41.864 -0.393 RESID 84 (L): H 7.778 7.778 7.926 -0.148 RESID 85 (Y): N 121.542 121.542 120.686 0.856 RESID 85 (Y): HA 4.232 4.232 4.108 0.124 RESID 85 (Y): C 177.459 177.459 177.067 0.392 RESID 85 (Y): CA 61.132 61.132 61.163 -0.031 RESID 85 (Y): CB 38.557 38.557 38.255 0.302 RESID 85 (Y): H 7.896 7.896 8.528 -0.632 RESID 86 (V): N 120.172 120.172 117.469 2.703 RESID 86 (V): HA 3.227 3.227 3.696 -0.469 RESID 86 (V): C 178.004 178.004 177.168 0.836 RESID 86 (V): CA 66.465 66.465 63.277 3.188 RESID 86 (V): CB 31.405 31.405 32.139 -0.734 RESID 86 (V): H 8.490 8.490 7.666 0.824 RESID 87 (A): N 121.524 121.524 123.324 -1.800 RESID 87 (A): HA 3.691 3.691 4.305 -0.614 RESID 87 (A): C 179.885 179.885 178.992 0.893 RESID 87 (A): CA 54.528 54.528 54.878 -0.350 RESID 87 (A): CB 18.190 18.190 19.010 -0.820 RESID 87 (A): H 8.338 8.338 8.334 0.004 RESID 88 (E): N 117.850 117.850 118.244 -0.394 RESID 88 (E): HA 3.859 3.859 4.010 -0.151 RESID 88 (E): C 178.059 178.059 178.688 -0.629 RESID 88 (E): CA 58.750 58.750 58.948 -0.198 RESID 88 (E): CB 29.509 29.509 29.187 0.322 RESID 88 (E): H 7.794 7.794 8.495 -0.701 RESID 89 (Q): N 116.020 116.020 117.142 -1.122 RESID 89 (Q): HA 3.661 3.661 3.992 -0.331 RESID 89 (Q): C 177.587 177.587 177.153 0.434 RESID 89 (Q): CA 57.104 57.104 57.658 -0.554 RESID 89 (Q): CB 28.684 28.684 28.817 -0.133 RESID 89 (Q): H 7.708 7.708 7.544 0.164 RESID 90 (F): N 114.406 114.406 116.067 -1.661 RESID 90 (F): HA 4.703 4.703 4.621 0.082 RESID 90 (F): C 176.259 176.259 175.588 0.671 RESID 90 (F): CA 57.368 57.368 58.982 -1.614 RESID 90 (F): CB 40.165 40.165 41.096 -0.931 RESID 90 (F): H 8.227 8.227 7.965 0.262 RESID 91 (G): N 111.190 111.190 107.704 3.486 RESID 91 (G): C 175.285 175.285 173.775 1.510 RESID 91 (G): CA 45.021 45.021 44.764 0.257 RESID 91 (G): H 7.630 7.630 7.729 -0.099 RESID 92 (E): N 123.544 123.544 125.176 -1.632 RESID 92 (E): HA 3.807 3.807 4.215 -0.408 RESID 92 (E): C 177.916 177.916 177.352 0.564 RESID 92 (E): CA 59.398 59.398 59.050 0.347 RESID 92 (E): CB 29.534 29.534 29.989 -0.456 RESID 92 (E): H 8.799 8.799 8.894 -0.095 RESID 93 (E): N 118.412 118.412 115.771 2.641 RESID 93 (E): HA 4.185 4.185 4.097 0.088 RESID 93 (E): C 176.779 176.779 177.555 -0.776 RESID 93 (E): CA 57.821 57.821 58.624 -0.803 RESID 93 (E): CB 28.796 28.796 29.205 -0.409 RESID 93 (E): H 9.413 9.413 8.765 0.648 RESID 94 (N): N 116.594 116.594 116.018 0.576 RESID 94 (N): HA 4.915 4.915 4.787 0.128 RESID 94 (N): C 175.691 175.691 177.437 -1.746 RESID 94 (N): CA 53.301 53.301 54.925 -1.624 RESID 94 (N): CB 39.786 39.786 39.894 -0.108 RESID 94 (N): H 7.826 7.826 7.712 0.114 RESID 95 (V): N 120.021 120.021 116.720 3.301 RESID 95 (V): HA 3.681 3.681 4.354 -0.673 RESID 95 (V): C 176.290 176.290 177.305 -1.015 RESID 95 (V): CA 65.581 65.581 64.853 0.728 RESID 95 (V): CB 32.012 32.012 31.948 0.064 RESID 95 (V): H 7.375 7.375 8.235 -0.860 RESID 96 (N): N 116.386 116.386 117.808 -1.422 RESID 96 (N): HA 4.437 4.437 4.581 -0.144 RESID 96 (N): C 176.755 176.755 176.766 -0.011 RESID 96 (N): CA 55.782 55.782 56.306 -0.524 RESID 96 (N): CB 38.094 38.094 38.259 -0.165 RESID 96 (N): H 8.336 8.336 7.764 0.572 RESID 97 (T): N 111.167 111.167 112.177 -1.010 RESID 97 (T): HA 3.978 3.978 4.212 -0.234 RESID 97 (T): C 174.623 174.623 174.645 -0.022 RESID 97 (T): CA 63.526 63.526 64.372 -0.846 RESID 97 (T): CB 69.072 69.072 68.857 0.215 RESID 97 (T): H 7.561 7.561 7.773 -0.212 RESID 98 (Y): N 120.595 120.595 120.681 -0.086 RESID 98 (Y): HA 3.959 3.959 4.377 -0.418 RESID 98 (Y): C 175.446 175.446 175.416 0.030 RESID 98 (Y): CA 59.747 59.747 59.843 -0.096 RESID 98 (Y): CB 39.033 39.033 40.236 -1.203 RESID 98 (Y): H 7.493 7.493 7.591 -0.098 RESID 99 (F): N 117.597 117.597 118.142 -0.545 RESID 99 (F): HA 4.467 4.467 4.487 -0.020 RESID 99 (F): C 174.617 174.617 175.090 -0.473 RESID 99 (F): CA 58.158 58.158 58.079 0.079 RESID 99 (F): CB 40.378 40.378 39.791 0.587 RESID 99 (F): H 7.391 7.391 8.335 -0.944 N HA C CA CB H RESID 2 (A): -0.804 0.029 0.088 -0.106 0.092 0.367 RESID 3 (D): -2.153 -0.197 -1.460 0.824 -1.543 -0.030 RESID 4 (Q): -0.369 0.071 -1.646 -1.994 0.826 -0.552 RESID 5 (R): 1.376 0.094 0.079 -1.683 0.068 0.652 RESID 6 (Q): 5.952 0.095 -0.442 -0.997 1.287 0.001 RESID 7 (R): 0.894 -0.220 -0.458 -1.080 0.633 -0.594 RESID 8 (S): 2.473 -0.019 -0.798 -1.712 2.287 0.673 RESID 12 (S): -1.423 -0.469 -0.003 0.782 0.388 -0.150 RESID 13 (G): 6.977 ----- -2.349 0.535 ----- 2.111 RESID 14 (E): -4.818 0.311 1.861 -1.283 4.672 0.128 RESID 15 (S): 7.060 -0.534 2.599 6.171 -1.389 2.330 RESID 16 (L): 0.410 0.119 0.346 -0.712 0.141 1.620 RESID 17 (Y): 1.449 -0.781 0.629 2.023 -0.567 -0.700 RESID 18 (H): -1.119 0.148 ----- -0.087 -2.646 0.101 RESID 19 (V): 4.070 -0.049 -0.201 0.672 -0.766 -0.208 RESID 20 (L): 3.791 -0.319 -1.301 -0.554 0.067 -0.691 RESID 21 (G): 2.258 ----- 0.034 0.713 ----- 0.020 RESID 22 (L): -4.217 0.102 0.207 -1.039 2.739 0.083 RESID 23 (D): -1.058 -0.142 -0.214 -1.815 1.059 -0.462 RESID 24 (K): -2.372 -1.584 0.332 -0.646 2.280 -0.510 RESID 25 (N): -2.549 -0.282 -0.032 -1.127 -1.513 -0.676 RESID 26 (A): -0.089 -0.210 0.823 1.156 1.398 -0.120 RESID 27 (T): 3.004 0.241 -0.072 -0.475 1.022 1.122 RESID 28 (S): 0.387 -0.303 1.692 1.747 -0.371 0.293 RESID 29 (D): -0.740 -0.273 0.665 0.289 -0.455 0.296 RESID 30 (D): 0.487 -0.233 0.714 1.076 -0.206 0.306 RESID 31 (I): 2.276 -0.143 -0.623 0.549 1.188 0.222 RESID 32 (K): 0.983 -0.137 -0.533 2.224 0.751 0.572 RESID 33 (K): -1.029 -0.149 0.376 1.244 1.182 0.837 RESID 34 (S): 0.688 0.075 0.304 0.328 -0.088 -0.152 RESID 35 (Y): -1.851 -0.436 -1.587 0.994 0.341 0.972 RESID 36 (R): -2.907 0.153 0.585 -0.113 -0.252 -0.197 RESID 37 (K): -1.923 -0.103 1.751 0.514 0.913 -0.713 RESID 38 (L): 2.015 -0.445 -0.021 1.155 0.032 0.987 RESID 39 (A): -0.332 -0.252 0.354 0.033 -1.351 1.154 RESID 40 (L): 1.555 -0.408 1.351 1.461 1.608 -0.613 RESID 41 (K): -1.344 -0.172 0.723 -0.020 0.143 -0.683 RESID 42 (Y): -2.484 -0.094 -1.842 -0.341 -0.836 -0.595 RESID 43 (H): -0.507 -0.751 ----- 3.434 -0.440 -0.542 RESID 44 (P): ----- -0.423 1.710 0.540 -0.390 ----- RESID 45 (D): 4.419 0.054 0.557 0.287 -0.421 2.192 RESID 46 (K): 0.078 0.009 -1.012 -1.746 -0.808 -0.348 RESID 47 (N): -0.759 -0.032 -1.476 0.407 1.812 -0.199 RESID 48 (P): ----- -0.164 -0.060 0.315 -0.700 ----- RESID 49 (D): -0.344 0.085 -0.214 -0.625 0.021 -0.005 RESID 50 (N): -2.867 0.067 -0.005 -0.642 0.790 -0.614 RESID 51 (P): ----- -0.005 0.095 0.378 -0.299 ----- RESID 52 (E): -0.623 0.110 0.108 -0.107 0.270 -0.326 RESID 53 (A): 0.204 -0.249 -0.619 -0.035 -0.444 -0.611 RESID 54 (A): -1.559 0.169 1.590 -0.387 -0.275 -0.095 RESID 55 (D): 1.594 0.014 0.389 -0.048 -0.461 0.366 RESID 56 (K): 1.771 0.065 0.011 -0.614 -0.930 -0.135 RESID 57 (F): 0.076 -0.167 0.344 0.524 -0.059 -0.132 RESID 58 (K): -0.692 -0.053 0.768 0.732 -0.156 -0.037 RESID 59 (E): 0.831 -0.055 1.176 0.561 0.380 -0.204 RESID 60 (I): 3.599 -0.136 0.287 1.092 0.773 0.319 RESID 61 (N): 1.563 0.122 1.515 0.611 -0.087 0.200 RESID 62 (N): 3.294 -0.262 -0.954 0.482 -0.106 0.854 RESID 63 (A): -1.709 -0.225 -0.073 1.429 0.240 0.005 RESID 64 (H): -5.492 -0.570 ----- 0.724 0.670 0.432 RESID 65 (A): 1.787 -0.458 0.637 0.436 -1.026 -0.698 RESID 66 (I): -2.068 -0.288 -1.364 0.158 1.721 -0.038 RESID 67 (L): -6.438 -0.362 -1.945 -1.493 0.578 0.169 RESID 68 (T): -6.907 -0.249 -0.819 -1.305 -0.557 -0.683 RESID 69 (D): 1.979 -0.051 -1.041 -0.442 0.272 -0.904 RESID 70 (A): -1.942 -0.174 0.866 1.012 -0.397 -0.064 RESID 71 (T): -1.500 -0.050 0.484 -0.879 -0.267 -0.280 RESID 72 (K): 0.295 -0.302 -0.707 0.812 0.913 0.539 RESID 73 (R): 0.998 -0.587 -1.569 2.038 -0.946 0.917 RESID 74 (N): -2.911 -0.219 0.830 0.943 0.230 -0.373 RESID 75 (I): -2.202 -0.338 -0.278 1.933 0.539 -0.565 RESID 76 (Y): 0.352 -0.410 0.118 0.694 1.081 0.156 RESID 77 (D): -0.241 0.335 0.801 0.771 -1.200 1.147 RESID 78 (K): 0.371 -0.248 0.472 1.161 -0.663 -0.666 RESID 79 (Y): -3.353 -0.029 -0.164 -0.714 2.551 -0.131 RESID 80 (G): -0.341 ----- -0.749 0.021 ----- -0.383 RESID 81 (S): 7.008 -0.250 1.490 3.929 -0.014 1.173 RESID 82 (L): 2.841 0.053 -0.441 -0.483 0.144 1.001 RESID 83 (G): -0.417 ----- -1.536 0.533 ----- -0.847 RESID 84 (L): -3.321 -0.006 0.403 0.189 -0.393 -0.148 RESID 85 (Y): 0.856 0.124 0.392 -0.031 0.302 -0.632 RESID 86 (V): 2.703 -0.469 0.836 3.188 -0.734 0.824 RESID 87 (A): -1.800 -0.614 0.893 -0.350 -0.820 0.004 RESID 88 (E): -0.394 -0.151 -0.629 -0.198 0.322 -0.701 RESID 89 (Q): -1.122 -0.331 0.434 -0.554 -0.133 0.164 RESID 90 (F): -1.661 0.082 0.671 -1.614 -0.931 0.262 RESID 91 (G): 3.486 ----- 1.510 0.257 ----- -0.099 RESID 92 (E): -1.632 -0.408 0.564 0.347 -0.456 -0.095 RESID 93 (E): 2.641 0.088 -0.776 -0.803 -0.409 0.648 RESID 94 (N): 0.576 0.128 -1.746 -1.624 -0.108 0.114 RESID 95 (V): 3.301 -0.673 -1.015 0.728 0.064 -0.860 RESID 96 (N): -1.422 -0.144 -0.011 -0.524 -0.165 0.572 RESID 97 (T): -1.010 -0.234 -0.022 -0.846 0.215 -0.212 RESID 98 (Y): -0.086 -0.418 0.030 -0.096 -1.203 -0.098 RESID 99 (F): -0.545 -0.020 -0.473 0.079 0.587 -0.944 DATA CS_STAT_INFO N RMS: 2.642 ppm Count: 92 Average Difference: -0.057 +/- 2.656 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 101 Average Difference: 0.176 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 93 Average Difference: 0.014 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 96 Average Difference: -0.249 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 91 Average Difference: -0.124 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 92 Average Difference: -0.072 +/- 0.691 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 3.868 0.162 RESID 1 (M): C 172.238 172.238 175.380 -3.142 RESID 1 (M): CA 55.003 55.003 58.048 -3.045 RESID 1 (M): CB 32.969 32.969 31.547 1.422 RESID 2 (A): N 126.897 126.897 122.064 4.833 RESID 2 (A): HA 4.299 4.299 4.577 -0.278 RESID 2 (A): C 176.894 176.894 175.707 1.187 RESID 2 (A): CA 52.535 52.535 50.916 1.619 RESID 2 (A): CB 19.138 19.138 21.075 -1.937 RESID 2 (A): H 8.666 8.666 7.758 0.908 RESID 3 (D): N 120.071 120.071 118.996 1.075 RESID 3 (D): HA 4.468 4.468 4.728 -0.260 RESID 3 (D): C 176.349 176.349 176.752 -0.403 RESID 3 (D): CA 54.251 54.251 53.626 0.625 RESID 3 (D): CB 41.147 41.147 42.404 -1.257 RESID 3 (D): H 8.330 8.330 8.546 -0.216 RESID 4 (Q): N 120.940 120.940 120.531 0.409 RESID 4 (Q): HA 4.230 4.230 4.355 -0.125 RESID 4 (Q): C 176.109 176.109 176.888 -0.779 RESID 4 (Q): CA 56.053 56.053 56.681 -0.628 RESID 4 (Q): CB 29.217 29.217 28.631 0.586 RESID 4 (Q): H 8.341 8.341 8.501 -0.160 RESID 5 (R): N 121.419 121.419 119.926 1.493 RESID 5 (R): HA 4.199 4.199 4.257 -0.058 RESID 5 (R): C 176.414 176.414 176.199 0.215 RESID 5 (R): CA 56.460 56.460 56.301 0.159 RESID 5 (R): CB 30.536 30.536 30.764 -0.228 RESID 5 (R): H 8.298 8.298 8.190 0.108 RESID 6 (Q): N 120.823 120.823 118.430 2.393 RESID 6 (Q): HA 4.142 4.142 4.210 -0.068 RESID 6 (Q): C 175.835 175.835 175.894 -0.059 RESID 6 (Q): CA 56.027 56.027 57.064 -1.037 RESID 6 (Q): CB 28.991 28.991 27.444 1.547 RESID 6 (Q): H 8.288 8.288 8.359 -0.071 RESID 7 (R): N 121.497 121.497 123.467 -1.970 RESID 7 (R): HA 4.239 4.239 4.476 -0.237 RESID 7 (R): C 176.109 176.109 176.213 -0.104 RESID 7 (R): CA 56.075 56.075 56.185 -0.110 RESID 7 (R): CB 30.913 30.913 29.909 1.004 RESID 7 (R): H 8.127 8.127 8.537 -0.410 RESID 8 (S): N 117.424 117.424 115.759 1.665 RESID 8 (S): HA 4.457 4.457 4.489 -0.032 RESID 8 (S): C 173.743 173.743 174.584 -0.841 RESID 8 (S): CA 57.277 57.277 58.729 -1.452 RESID 8 (S): CB 65.869 65.869 63.267 2.602 RESID 8 (S): H 8.701 8.701 7.915 0.786 RESID 12 (S): N 118.043 118.043 120.038 -1.995 RESID 12 (S): HA 4.415 4.415 4.849 -0.434 RESID 12 (S): C 175.451 175.451 175.330 0.121 RESID 12 (S): CA 58.897 58.897 58.378 0.519 RESID 12 (S): CB 65.004 65.004 64.958 0.046 RESID 12 (S): H 8.114 8.114 8.049 0.065 RESID 13 (G): N 119.209 119.209 111.870 7.339 RESID 13 (G): C 173.208 173.208 175.392 -2.184 RESID 13 (G): CA 47.220 47.220 46.648 0.572 RESID 13 (G): H 11.145 11.145 9.018 2.127 RESID 14 (E): N 114.736 114.736 119.576 -4.840 RESID 14 (E): HA 4.706 4.706 4.307 0.399 RESID 14 (E): C 179.762 179.762 177.549 2.213 RESID 14 (E): CA 56.887 56.887 58.196 -1.309 RESID 14 (E): CB 33.808 33.808 29.158 4.650 RESID 14 (E): H 8.819 8.819 8.750 0.069 RESID 15 (S): N 121.815 121.815 113.863 7.952 RESID 15 (S): HA 3.996 3.996 4.112 -0.116 RESID 15 (S): C 177.835 177.835 175.045 2.790 RESID 15 (S): CA 64.134 64.134 57.347 6.787 RESID 15 (S): CB 61.933 61.933 63.624 -1.691 RESID 15 (S): H 9.877 9.877 7.468 2.409 RESID 16 (L): N 122.781 122.781 121.762 1.019 RESID 16 (L): HA 3.918 3.918 3.817 0.101 RESID 16 (L): C 178.520 178.520 177.899 0.621 RESID 16 (L): CA 57.487 57.487 58.309 -0.822 RESID 16 (L): CB 41.022 41.022 41.275 -0.253 RESID 16 (L): H 9.039 9.039 7.479 1.560 RESID 17 (Y): N 113.879 113.879 111.573 2.306 RESID 17 (Y): HA 3.692 3.692 4.643 -0.951 RESID 17 (Y): C 179.459 179.459 178.200 1.259 RESID 17 (Y): CA 62.280 62.280 59.019 3.261 RESID 17 (Y): CB 37.124 37.124 37.344 -0.221 RESID 17 (Y): H 6.659 6.659 7.566 -0.907 RESID 18 (H): N 117.389 117.389 118.863 -1.474 RESID 18 (H): HA 4.602 4.602 4.505 0.097 RESID 18 (H): CA 58.136 58.136 58.487 -0.351 RESID 18 (H): CB 28.081 28.081 30.905 -2.824 RESID 18 (H): H 7.925 7.925 7.707 0.218 RESID 19 (V): N 121.341 121.341 118.144 3.197 RESID 19 (V): HA 3.707 3.707 3.655 0.052 RESID 19 (V): C 176.333 176.333 176.738 -0.405 RESID 19 (V): CA 65.840 65.840 65.607 0.233 RESID 19 (V): CB 31.422 31.422 32.058 -0.636 RESID 19 (V): H 7.872 7.872 8.076 -0.204 RESID 20 (L): N 114.766 114.766 111.154 3.612 RESID 20 (L): HA 4.329 4.329 4.634 -0.305 RESID 20 (L): C 176.081 176.081 176.979 -0.898 RESID 20 (L): CA 53.508 53.508 53.819 -0.311 RESID 20 (L): CB 42.723 42.723 42.554 0.169 RESID 20 (L): H 6.604 6.604 7.314 -0.710 RESID 21 (G): N 109.076 109.076 108.689 0.387 RESID 21 (G): C 174.358 174.358 173.864 0.494 RESID 21 (G): CA 46.360 46.360 45.415 0.945 RESID 21 (G): H 7.941 7.941 7.738 0.203 RESID 22 (L): N 119.508 119.508 120.124 -0.616 RESID 22 (L): HA 4.743 4.743 4.684 0.059 RESID 22 (L): C 174.915 174.915 174.061 0.854 RESID 22 (L): CA 52.887 52.887 54.728 -1.841 RESID 22 (L): CB 46.070 46.070 45.689 0.381 RESID 22 (L): H 7.821 7.821 7.686 0.135 RESID 23 (D): N 118.798 118.798 121.424 -2.626 RESID 23 (D): HA 4.662 4.662 4.771 -0.109 RESID 23 (D): C 175.124 175.124 175.343 -0.219 RESID 23 (D): CA 52.211 52.211 54.544 -2.333 RESID 23 (D): CB 43.333 43.333 41.691 1.642 RESID 23 (D): H 8.015 8.015 8.676 -0.661 RESID 24 (K): N 116.031 116.031 120.354 -4.323 RESID 24 (K): HA 2.198 2.198 3.833 -1.635 RESID 24 (K): C 175.965 175.965 175.504 0.461 RESID 24 (K): CA 57.408 57.408 58.006 -0.598 RESID 24 (K): CB 32.423 32.423 30.047 2.376 RESID 24 (K): H 7.852 7.852 8.593 -0.741 RESID 25 (N): N 114.282 114.282 117.038 -2.756 RESID 25 (N): HA 4.447 4.447 4.733 -0.286 RESID 25 (N): C 175.173 175.173 175.368 -0.195 RESID 25 (N): CA 52.944 52.944 54.176 -1.232 RESID 25 (N): CB 37.763 37.763 39.225 -1.462 RESID 25 (N): H 7.591 7.591 8.251 -0.660 RESID 26 (A): N 122.946 122.946 123.191 -0.245 RESID 26 (A): HA 4.359 4.359 4.425 -0.066 RESID 26 (A): C 177.963 177.963 176.694 1.269 RESID 26 (A): CA 52.934 52.934 51.695 1.239 RESID 26 (A): CB 20.958 20.958 20.040 0.918 RESID 26 (A): H 7.565 7.565 7.730 -0.165 RESID 27 (T): N 112.986 112.986 109.961 3.025 RESID 27 (T): HA 4.588 4.588 4.415 0.173 RESID 27 (T): C 176.027 176.027 176.056 -0.029 RESID 27 (T): CA 60.422 60.422 60.371 0.051 RESID 27 (T): CB 71.773 71.773 70.510 1.263 RESID 27 (T): H 9.054 9.054 8.352 0.702 RESID 28 (S): N 115.865 115.865 114.532 1.333 RESID 28 (S): HA 3.914 3.914 4.244 -0.330 RESID 28 (S): C 176.652 176.652 175.285 1.367 RESID 28 (S): CA 62.453 62.453 61.357 1.096 RESID 28 (S): CB 62.412 62.412 62.370 0.042 RESID 28 (S): H 9.070 9.070 8.747 0.323 RESID 29 (D): N 120.040 120.040 121.431 -1.391 RESID 29 (D): HA 4.409 4.409 4.529 -0.120 RESID 29 (D): C 178.081 178.081 177.601 0.480 RESID 29 (D): CA 57.769 57.769 57.346 0.423 RESID 29 (D): CB 40.973 40.973 41.340 -0.367 RESID 29 (D): H 8.135 8.135 7.763 0.372 RESID 30 (D): N 120.930 120.930 120.763 0.167 RESID 30 (D): HA 4.361 4.361 4.503 -0.142 RESID 30 (D): C 179.367 179.367 179.079 0.288 RESID 30 (D): CA 57.678 57.678 57.424 0.254 RESID 30 (D): CB 40.986 40.986 41.058 -0.072 RESID 30 (D): H 7.831 7.831 7.529 0.302 RESID 31 (I): N 121.829 121.829 119.929 1.900 RESID 31 (I): HA 3.505 3.505 3.667 -0.162 RESID 31 (I): C 177.197 177.197 177.933 -0.736 RESID 31 (I): CA 65.566 65.566 65.333 0.233 RESID 31 (I): CB 38.370 38.370 36.977 1.393 RESID 31 (I): H 8.155 8.155 8.014 0.141 RESID 32 (K): N 119.499 119.499 118.663 0.836 RESID 32 (K): HA 4.061 4.061 4.253 -0.192 RESID 32 (K): C 178.954 178.954 179.479 -0.525 RESID 32 (K): CA 60.749 60.749 58.785 1.964 RESID 32 (K): CB 32.657 32.657 31.923 0.734 RESID 32 (K): H 8.134 8.134 7.820 0.314 RESID 33 (K): N 118.935 118.935 120.246 -1.311 RESID 33 (K): HA 3.958 3.958 4.073 -0.115 RESID 33 (K): C 179.631 179.631 179.277 0.354 RESID 33 (K): CA 60.008 60.008 58.840 1.168 RESID 33 (K): CB 32.760 32.760 31.766 0.994 RESID 33 (K): H 8.327 8.327 8.060 0.267 RESID 34 (S): N 115.063 115.063 114.357 0.706 RESID 34 (S): HA 4.251 4.251 4.220 0.031 RESID 34 (S): C 176.422 176.422 175.767 0.655 RESID 34 (S): CA 61.804 61.804 61.273 0.531 RESID 34 (S): CB 63.023 63.023 63.019 0.004 RESID 34 (S): H 8.188 8.188 8.541 -0.353 RESID 35 (Y): N 119.277 119.277 121.742 -2.465 RESID 35 (Y): HA 3.881 3.881 4.377 -0.496 RESID 35 (Y): C 175.618 175.618 177.146 -1.528 RESID 35 (Y): CA 61.769 61.769 60.871 0.898 RESID 35 (Y): CB 38.836 38.836 38.764 0.072 RESID 35 (Y): H 8.477 8.477 7.458 1.019 RESID 36 (R): N 116.689 116.689 119.195 -2.506 RESID 36 (R): HA 3.441 3.441 3.083 0.358 RESID 36 (R): C 178.782 178.782 178.291 0.491 RESID 36 (R): CA 59.563 59.563 59.621 -0.058 RESID 36 (R): CB 29.868 29.868 30.039 -0.171 RESID 36 (R): H 7.958 7.958 8.507 -0.549 RESID 37 (K): N 116.988 116.988 116.955 0.033 RESID 37 (K): HA 3.960 3.960 3.964 -0.004 RESID 37 (K): C 179.533 179.533 177.580 1.953 RESID 37 (K): CA 59.394 59.394 58.724 0.671 RESID 37 (K): CB 32.756 32.756 32.004 0.752 RESID 37 (K): H 7.326 7.326 7.739 -0.413 RESID 38 (L): N 120.813 120.813 117.727 3.086 RESID 38 (L): HA 4.018 4.018 4.590 -0.572 RESID 38 (L): C 178.418 178.418 177.504 0.914 RESID 38 (L): CA 57.415 57.415 55.478 1.937 RESID 38 (L): CB 42.325 42.325 42.113 0.212 RESID 38 (L): H 8.283 8.283 7.362 0.921 RESID 39 (A): N 122.663 122.663 123.783 -1.120 RESID 39 (A): HA 3.888 3.888 4.187 -0.299 RESID 39 (A): C 179.307 179.307 179.971 -0.664 RESID 39 (A): CA 55.369 55.369 54.983 0.386 RESID 39 (A): CB 16.964 16.964 18.566 -1.602 RESID 39 (A): H 9.004 9.004 7.852 1.152 RESID 40 (L): N 114.589 114.589 115.957 -1.368 RESID 40 (L): HA 4.019 4.019 4.052 -0.033 RESID 40 (L): C 178.908 178.908 178.665 0.243 RESID 40 (L): CA 57.302 57.302 56.443 0.859 RESID 40 (L): CB 41.988 41.988 39.736 2.252 RESID 40 (L): H 6.909 6.909 7.802 -0.893 RESID 41 (K): N 118.184 118.184 120.122 -1.938 RESID 41 (K): HA 3.827 3.827 4.056 -0.229 RESID 41 (K): C 178.253 178.253 177.021 1.232 RESID 41 (K): CA 58.743 58.743 58.281 0.462 RESID 41 (K): CB 32.937 32.937 32.324 0.613 RESID 41 (K): H 7.172 7.172 8.270 -1.098 RESID 42 (Y): N 113.982 113.982 115.924 -1.942 RESID 42 (Y): HA 4.480 4.480 4.559 -0.079 RESID 42 (Y): C 173.188 173.188 174.830 -1.642 RESID 42 (Y): CA 58.062 58.062 57.497 0.565 RESID 42 (Y): CB 38.451 38.451 38.874 -0.423 RESID 42 (Y): H 7.749 7.749 7.706 0.043 RESID 43 (H): N 120.738 120.738 122.360 -1.622 RESID 43 (H): HA 3.554 3.554 4.292 -0.738 RESID 43 (H): CA 56.601 56.601 53.729 2.872 RESID 43 (H): CB 30.944 30.944 31.155 -0.211 RESID 43 (H): H 7.181 7.181 7.242 -0.061 RESID 44 (P): HA 4.000 4.000 4.394 -0.394 RESID 44 (P): C 178.984 178.984 177.150 1.834 RESID 44 (P): CA 65.455 65.455 64.891 0.564 RESID 44 (P): CB 31.558 31.558 31.843 -0.285 RESID 45 (D): N 121.038 121.038 116.794 4.244 RESID 45 (D): HA 4.347 4.347 4.239 0.108 RESID 45 (D): C 177.804 177.804 177.328 0.476 RESID 45 (D): CA 56.514 56.514 56.354 0.160 RESID 45 (D): CB 40.045 40.045 40.514 -0.469 RESID 45 (D): H 10.495 10.495 8.186 2.309 RESID 46 (K): N 116.137 116.137 116.192 -0.055 RESID 46 (K): HA 4.339 4.339 4.273 0.066 RESID 46 (K): C 175.542 175.542 177.000 -1.458 RESID 46 (K): CA 54.818 54.818 57.016 -2.197 RESID 46 (K): CB 33.138 33.138 33.630 -0.492 RESID 46 (K): H 7.495 7.495 7.780 -0.285 RESID 47 (N): N 117.774 117.774 118.533 -0.759 RESID 47 (N): HA 5.123 5.123 5.170 -0.047 RESID 47 (N): C 171.456 171.456 173.007 -1.551 RESID 47 (N): CA 51.543 51.543 51.043 0.500 RESID 47 (N): CB 41.347 41.347 39.099 2.248 RESID 47 (N): H 7.472 7.472 7.622 -0.150 RESID 48 (P): HA 4.351 4.351 4.471 -0.120 RESID 48 (P): C 177.232 177.232 177.217 0.015 RESID 48 (P): CA 64.044 64.044 63.781 0.263 RESID 48 (P): CB 31.559 31.559 32.264 -0.705 RESID 49 (D): N 117.650 117.650 117.735 -0.085 RESID 49 (D): HA 4.381 4.381 4.291 0.090 RESID 49 (D): C 174.704 174.704 174.996 -0.292 RESID 49 (D): CA 54.508 54.508 55.248 -0.740 RESID 49 (D): CB 40.304 40.304 40.370 -0.066 RESID 49 (D): H 8.648 8.648 8.656 -0.008 RESID 50 (N): N 114.697 114.697 117.523 -2.826 RESID 50 (N): HA 5.178 5.178 5.102 0.076 RESID 50 (N): C 173.754 173.754 173.914 -0.160 RESID 50 (N): CA 50.185 50.185 50.725 -0.540 RESID 50 (N): CB 39.524 39.524 38.817 0.707 RESID 50 (N): H 7.358 7.358 7.781 -0.423 RESID 51 (P): HA 4.356 4.356 4.384 -0.028 RESID 51 (P): C 178.252 178.252 178.235 0.017 RESID 51 (P): CA 64.656 64.656 64.397 0.259 RESID 51 (P): CB 32.069 32.069 32.382 -0.313 RESID 52 (E): N 118.533 118.533 119.288 -0.755 RESID 52 (E): HA 4.184 4.184 4.063 0.121 RESID 52 (E): C 178.703 178.703 178.649 0.054 RESID 52 (E): CA 58.865 58.865 59.096 -0.231 RESID 52 (E): CB 29.198 29.198 29.029 0.169 RESID 52 (E): H 8.047 8.047 8.293 -0.246 RESID 53 (A): N 122.127 122.127 122.466 -0.339 RESID 53 (A): HA 3.968 3.968 4.205 -0.237 RESID 53 (A): C 178.536 178.536 179.153 -0.617 RESID 53 (A): CA 54.971 54.971 55.275 -0.304 RESID 53 (A): CB 17.817 17.817 18.234 -0.417 RESID 53 (A): H 7.611 7.611 8.555 -0.944 RESID 54 (A): N 119.528 119.528 120.361 -0.833 RESID 54 (A): HA 4.220 4.220 4.131 0.089 RESID 54 (A): C 180.836 180.836 179.152 1.684 RESID 54 (A): CA 55.152 55.152 55.039 0.113 RESID 54 (A): CB 17.860 17.860 18.504 -0.644 RESID 54 (A): H 7.687 7.687 7.972 -0.285 RESID 55 (D): N 120.085 120.085 117.735 2.350 RESID 55 (D): HA 4.410 4.410 4.474 -0.064 RESID 55 (D): C 178.919 178.919 178.444 0.475 RESID 55 (D): CA 57.365 57.365 57.012 0.353 RESID 55 (D): CB 40.282 40.282 41.077 -0.795 RESID 55 (D): H 7.984 7.984 7.604 0.380 RESID 56 (K): N 120.921 120.921 120.049 0.872 RESID 56 (K): HA 3.903 3.903 3.892 0.011 RESID 56 (K): C 178.810 178.810 178.731 0.079 RESID 56 (K): CA 58.376 58.376 58.713 -0.337 RESID 56 (K): CB 30.911 30.911 31.643 -0.733 RESID 56 (K): H 7.774 7.774 8.258 -0.484 RESID 57 (F): N 120.024 120.024 119.743 0.281 RESID 57 (F): HA 3.999 3.999 4.205 -0.206 RESID 57 (F): C 177.531 177.531 177.250 0.281 RESID 57 (F): CA 61.493 61.493 60.894 0.599 RESID 57 (F): CB 39.055 39.055 39.154 -0.099 RESID 57 (F): H 8.834 8.834 9.046 -0.212 RESID 58 (K): N 119.344 119.344 119.872 -0.528 RESID 58 (K): HA 3.926 3.926 3.938 -0.012 RESID 58 (K): C 179.141 179.141 178.348 0.793 RESID 58 (K): CA 59.907 59.907 59.193 0.714 RESID 58 (K): CB 32.240 32.240 32.269 -0.029 RESID 58 (K): H 7.857 7.857 7.626 0.231 RESID 59 (E): N 119.706 119.706 119.095 0.611 RESID 59 (E): HA 4.046 4.046 4.117 -0.071 RESID 59 (E): C 180.089 180.089 178.935 1.154 RESID 59 (E): CA 59.400 59.400 58.872 0.528 RESID 59 (E): CB 29.879 29.879 29.631 0.247 RESID 59 (E): H 7.724 7.724 7.810 -0.086 RESID 60 (I): N 119.339 119.339 115.520 3.819 RESID 60 (I): HA 3.663 3.663 3.811 -0.148 RESID 60 (I): C 177.556 177.556 177.106 0.450 RESID 60 (I): CA 65.133 65.133 63.730 1.403 RESID 60 (I): CB 38.449 38.449 37.711 0.738 RESID 60 (I): H 8.378 8.378 8.393 -0.015 RESID 61 (N): N 119.914 119.914 118.790 1.124 RESID 61 (N): HA 4.283 4.283 4.190 0.093 RESID 61 (N): C 177.775 177.775 176.362 1.413 RESID 61 (N): CA 56.606 56.606 56.127 0.479 RESID 61 (N): CB 38.219 38.219 38.225 -0.006 RESID 61 (N): H 8.050 8.050 7.751 0.299 RESID 62 (N): N 119.459 119.459 116.616 2.843 RESID 62 (N): HA 4.280 4.280 5.023 -0.743 RESID 62 (N): C 175.797 175.797 176.942 -1.145 RESID 62 (N): CA 56.604 56.604 56.101 0.503 RESID 62 (N): CB 38.787 38.787 39.027 -0.240 RESID 62 (N): H 8.041 8.041 7.273 0.768 RESID 63 (A): N 119.724 119.724 121.163 -1.439 RESID 63 (A): HA 3.666 3.666 3.889 -0.223 RESID 63 (A): C 178.412 178.412 178.353 0.059 RESID 63 (A): CA 55.469 55.469 54.420 1.049 RESID 63 (A): CB 18.577 18.577 18.358 0.219 RESID 63 (A): H 7.879 7.879 7.710 0.169 RESID 64 (H): N 114.572 114.572 116.719 -2.147 RESID 64 (H): HA 3.516 3.516 4.122 -0.606 RESID 64 (H): CA 60.180 60.180 58.312 1.868 RESID 64 (H): CB 29.842 29.842 28.053 1.788 RESID 64 (H): H 8.006 8.006 8.169 -0.163 RESID 65 (A): N 122.304 122.304 119.883 2.421 RESID 65 (A): HA 3.478 3.478 3.957 -0.479 RESID 65 (A): C 179.614 179.614 178.905 0.709 RESID 65 (A): CA 54.927 54.927 53.342 1.585 RESID 65 (A): CB 18.014 18.014 19.074 -1.060 RESID 65 (A): H 7.955 7.955 6.747 1.208 RESID 66 (I): N 116.608 116.608 118.466 -1.858 RESID 66 (I): HA 3.415 3.415 3.767 -0.352 RESID 66 (I): C 176.810 176.810 178.445 -1.635 RESID 66 (I): CA 63.632 63.632 62.952 0.680 RESID 66 (I): CB 37.688 37.688 35.953 1.734 RESID 66 (I): H 7.409 7.409 7.511 -0.102 RESID 67 (L): N 111.695 111.695 119.323 -7.628 RESID 67 (L): HA 3.654 3.654 4.266 -0.612 RESID 67 (L): C 177.460 177.460 179.148 -1.688 RESID 67 (L): CA 56.522 56.522 57.582 -1.060 RESID 67 (L): CB 41.923 41.923 41.476 0.447 RESID 67 (L): H 7.642 7.642 7.435 0.207 RESID 68 (T): N 103.350 103.350 110.022 -6.672 RESID 68 (T): HA 4.052 4.052 4.248 -0.196 RESID 68 (T): C 173.087 173.087 174.101 -1.014 RESID 68 (T): CA 61.460 61.460 62.621 -1.161 RESID 68 (T): CB 69.003 69.003 69.497 -0.494 RESID 68 (T): H 6.992 6.992 7.511 -0.519 RESID 69 (D): N 125.209 125.209 122.961 2.248 RESID 69 (D): HA 4.691 4.691 4.681 0.010 RESID 69 (D): C 174.971 174.971 176.161 -1.190 RESID 69 (D): CA 52.764 52.764 52.819 -0.055 RESID 69 (D): CB 42.661 42.661 42.104 0.557 RESID 69 (D): H 7.134 7.134 8.201 -1.067 RESID 70 (A): N 128.317 128.317 130.635 -2.318 RESID 70 (A): HA 3.890 3.890 4.042 -0.152 RESID 70 (A): C 179.960 179.960 179.058 0.902 RESID 70 (A): CA 55.809 55.809 54.732 1.077 RESID 70 (A): CB 18.483 18.483 18.877 -0.394 RESID 70 (A): H 8.750 8.750 8.822 -0.072 RESID 71 (T): N 113.220 113.220 114.270 -1.050 RESID 71 (T): HA 3.966 3.966 3.912 0.054 RESID 71 (T): C 177.142 177.142 176.439 0.703 RESID 71 (T): CA 66.023 66.023 66.823 -0.800 RESID 71 (T): CB 68.397 68.397 68.838 -0.441 RESID 71 (T): H 7.955 7.955 8.518 -0.563 RESID 72 (K): N 122.037 122.037 121.513 0.524 RESID 72 (K): HA 3.855 3.855 4.093 -0.238 RESID 72 (K): C 178.334 178.334 179.022 -0.688 RESID 72 (K): CA 59.919 59.919 59.173 0.746 RESID 72 (K): CB 32.946 32.946 31.913 1.033 RESID 72 (K): H 8.253 8.253 7.677 0.576 RESID 73 (R): N 120.463 120.463 119.358 1.105 RESID 73 (R): HA 3.639 3.639 4.262 -0.623 RESID 73 (R): C 177.355 177.355 178.751 -1.396 RESID 73 (R): CA 60.655 60.655 58.531 2.124 RESID 73 (R): CB 28.808 28.808 29.735 -0.926 RESID 73 (R): H 9.232 9.232 8.260 0.972 RESID 74 (N): N 114.968 114.968 116.990 -2.022 RESID 74 (N): HA 4.420 4.420 4.873 -0.453 RESID 74 (N): C 177.960 177.960 176.945 1.015 RESID 74 (N): CA 56.604 56.604 55.164 1.440 RESID 74 (N): CB 38.661 38.661 38.317 0.344 RESID 74 (N): H 7.537 7.537 7.889 -0.352 RESID 75 (I): N 118.531 118.531 120.490 -1.959 RESID 75 (I): HA 3.660 3.660 3.877 -0.217 RESID 75 (I): C 177.160 177.160 176.758 0.402 RESID 75 (I): CA 65.134 65.134 62.494 2.640 RESID 75 (I): CB 38.671 38.671 37.779 0.892 RESID 75 (I): H 7.287 7.287 7.860 -0.573 RESID 76 (Y): N 122.674 122.674 122.226 0.448 RESID 76 (Y): HA 3.885 3.885 4.380 -0.495 RESID 76 (Y): C 177.613 177.613 177.134 0.479 RESID 76 (Y): CA 61.717 61.717 60.749 0.968 RESID 76 (Y): CB 39.310 39.310 38.367 0.943 RESID 76 (Y): H 8.933 8.933 8.641 0.292 RESID 77 (D): N 116.921 116.921 115.538 1.383 RESID 77 (D): HA 4.420 4.420 4.004 0.416 RESID 77 (D): C 177.863 177.863 176.813 1.050 RESID 77 (D): CA 56.621 56.621 55.402 1.219 RESID 77 (D): CB 39.726 39.726 40.511 -0.785 RESID 77 (D): H 9.003 9.003 7.920 1.083 RESID 78 (K): N 117.429 117.429 118.721 -1.292 RESID 78 (K): HA 3.933 3.933 4.145 -0.212 RESID 78 (K): C 177.446 177.446 176.554 0.892 RESID 78 (K): CA 58.137 58.137 57.000 1.137 RESID 78 (K): CB 33.982 33.982 34.702 -0.720 RESID 78 (K): H 7.036 7.036 7.704 -0.668 RESID 79 (Y): N 115.750 115.750 119.219 -3.469 RESID 79 (Y): HA 4.659 4.659 4.621 0.038 RESID 79 (Y): C 175.863 175.863 175.697 0.166 RESID 79 (Y): CA 56.617 56.617 57.187 -0.570 RESID 79 (Y): CB 42.109 42.109 39.798 2.311 RESID 79 (Y): H 8.381 8.381 8.517 -0.136 RESID 80 (G): N 110.036 110.036 110.539 -0.503 RESID 80 (G): C 174.776 174.776 175.520 -0.744 RESID 80 (G): CA 45.309 45.309 45.390 -0.081 RESID 80 (G): H 8.256 8.256 8.624 -0.368 RESID 81 (S): N 123.218 123.218 116.538 6.680 RESID 81 (S): HA 4.238 4.238 4.392 -0.154 RESID 81 (S): C 178.239 178.239 177.267 0.972 RESID 81 (S): CA 65.413 65.413 61.158 4.255 RESID 81 (S): CB 63.134 63.134 62.956 0.178 RESID 81 (S): H 9.624 9.624 8.527 1.097 RESID 82 (L): N 123.646 123.646 121.084 2.562 RESID 82 (L): HA 4.237 4.237 4.132 0.105 RESID 82 (L): C 178.015 178.015 178.145 -0.130 RESID 82 (L): CA 58.128 58.128 58.145 -0.018 RESID 82 (L): CB 41.623 41.623 41.361 0.262 RESID 82 (L): H 9.236 9.236 7.958 1.278 RESID 83 (G): N 105.974 105.974 106.151 -0.177 RESID 83 (G): C 174.858 174.858 176.375 -1.517 RESID 83 (G): CA 47.774 47.774 47.101 0.673 RESID 83 (G): H 7.515 7.515 8.250 -0.735 RESID 84 (L): N 119.433 119.433 122.958 -3.525 RESID 84 (L): HA 4.069 4.069 4.105 -0.036 RESID 84 (L): C 179.079 179.079 178.440 0.639 RESID 84 (L): CA 57.585 57.585 57.441 0.145 RESID 84 (L): CB 41.471 41.471 42.022 -0.551 RESID 84 (L): H 7.778 7.778 7.954 -0.176 RESID 85 (Y): N 121.542 121.542 120.585 0.957 RESID 85 (Y): HA 4.232 4.232 4.090 0.142 RESID 85 (Y): C 177.459 177.459 176.888 0.571 RESID 85 (Y): CA 61.132 61.132 61.105 0.027 RESID 85 (Y): CB 38.557 38.557 38.135 0.422 RESID 85 (Y): H 7.896 7.896 8.676 -0.780 RESID 86 (V): N 120.172 120.172 116.976 3.196 RESID 86 (V): HA 3.227 3.227 3.649 -0.422 RESID 86 (V): C 178.004 178.004 176.786 1.218 RESID 86 (V): CA 66.465 66.465 63.340 3.125 RESID 86 (V): CB 31.405 31.405 32.391 -0.986 RESID 86 (V): H 8.490 8.490 7.461 1.029 RESID 87 (A): N 121.524 121.524 121.832 -0.308 RESID 87 (A): HA 3.691 3.691 4.145 -0.454 RESID 87 (A): C 179.885 179.885 179.013 0.872 RESID 87 (A): CA 54.528 54.528 55.062 -0.534 RESID 87 (A): CB 18.190 18.190 18.758 -0.568 RESID 87 (A): H 8.338 8.338 7.823 0.515 RESID 88 (E): N 117.850 117.850 117.410 0.440 RESID 88 (E): HA 3.859 3.859 3.983 -0.124 RESID 88 (E): C 178.059 178.059 178.655 -0.596 RESID 88 (E): CA 58.750 58.750 58.957 -0.207 RESID 88 (E): CB 29.509 29.509 29.351 0.158 RESID 88 (E): H 7.794 7.794 8.569 -0.775 RESID 89 (Q): N 116.020 116.020 117.033 -1.013 RESID 89 (Q): HA 3.661 3.661 4.096 -0.435 RESID 89 (Q): C 177.587 177.587 177.043 0.544 RESID 89 (Q): CA 57.104 57.104 57.487 -0.383 RESID 89 (Q): CB 28.684 28.684 29.064 -0.380 RESID 89 (Q): H 7.708 7.708 7.577 0.131 RESID 90 (F): N 114.406 114.406 116.226 -1.820 RESID 90 (F): HA 4.703 4.703 4.633 0.070 RESID 90 (F): C 176.259 176.259 175.625 0.634 RESID 90 (F): CA 57.368 57.368 59.038 -1.670 RESID 90 (F): CB 40.165 40.165 41.097 -0.932 RESID 90 (F): H 8.227 8.227 7.722 0.505 RESID 91 (G): N 111.190 111.190 107.464 3.726 RESID 91 (G): C 175.285 175.285 173.598 1.687 RESID 91 (G): CA 45.021 45.021 44.843 0.178 RESID 91 (G): H 7.630 7.630 7.459 0.171 RESID 92 (E): N 123.544 123.544 125.146 -1.602 RESID 92 (E): HA 3.807 3.807 3.944 -0.137 RESID 92 (E): C 177.916 177.916 177.630 0.286 RESID 92 (E): CA 59.398 59.398 59.724 -0.326 RESID 92 (E): CB 29.534 29.534 30.222 -0.688 RESID 92 (E): H 8.799 8.799 8.758 0.041 RESID 93 (E): N 118.412 118.412 117.275 1.137 RESID 93 (E): HA 4.185 4.185 4.091 0.094 RESID 93 (E): C 176.779 176.779 177.152 -0.373 RESID 93 (E): CA 57.821 57.821 58.912 -1.091 RESID 93 (E): CB 28.796 28.796 29.226 -0.430 RESID 93 (E): H 9.413 9.413 8.835 0.578 RESID 94 (N): N 116.594 116.594 116.560 0.034 RESID 94 (N): HA 4.915 4.915 4.745 0.170 RESID 94 (N): C 175.691 175.691 177.165 -1.474 RESID 94 (N): CA 53.301 53.301 54.681 -1.380 RESID 94 (N): CB 39.786 39.786 39.604 0.182 RESID 94 (N): H 7.826 7.826 7.749 0.077 RESID 95 (V): N 120.021 120.021 115.624 4.397 RESID 95 (V): HA 3.681 3.681 4.177 -0.496 RESID 95 (V): C 176.290 176.290 177.613 -1.323 RESID 95 (V): CA 65.581 65.581 64.609 0.972 RESID 95 (V): CB 32.012 32.012 32.105 -0.093 RESID 95 (V): H 7.375 7.375 7.902 -0.527 RESID 96 (N): N 116.386 116.386 118.940 -2.554 RESID 96 (N): HA 4.437 4.437 4.517 -0.080 RESID 96 (N): C 176.755 176.755 177.040 -0.285 RESID 96 (N): CA 55.782 55.782 56.179 -0.397 RESID 96 (N): CB 38.094 38.094 38.685 -0.591 RESID 96 (N): H 8.336 8.336 7.715 0.621 RESID 97 (T): N 111.167 111.167 113.733 -2.566 RESID 97 (T): HA 3.978 3.978 4.206 -0.228 RESID 97 (T): C 174.623 174.623 174.916 -0.293 RESID 97 (T): CA 63.526 63.526 64.340 -0.814 RESID 97 (T): CB 69.072 69.072 68.942 0.130 RESID 97 (T): H 7.561 7.561 7.960 -0.399 RESID 98 (Y): N 120.595 120.595 120.071 0.524 RESID 98 (Y): HA 3.959 3.959 4.471 -0.512 RESID 98 (Y): C 175.446 175.446 175.429 0.017 RESID 98 (Y): CA 59.747 59.747 60.023 -0.276 RESID 98 (Y): CB 39.033 39.033 39.461 -0.427 RESID 98 (Y): H 7.493 7.493 7.722 -0.229 RESID 99 (F): N 117.597 117.597 117.473 0.124 RESID 99 (F): HA 4.467 4.467 4.356 0.111 RESID 99 (F): C 174.617 174.617 176.015 -1.398 RESID 99 (F): CA 58.158 58.158 58.613 -0.455 RESID 99 (F): CB 40.378 40.378 39.795 0.583 RESID 99 (F): H 7.391 7.391 7.645 -0.254 N HA C CA CB H RESID 2 (A): 4.833 -0.278 1.187 1.619 -1.937 0.908 RESID 3 (D): 1.075 -0.260 -0.403 0.625 -1.257 -0.216 RESID 4 (Q): 0.409 -0.125 -0.779 -0.628 0.586 -0.160 RESID 5 (R): 1.493 -0.058 0.215 0.159 -0.228 0.108 RESID 6 (Q): 2.393 -0.068 -0.059 -1.037 1.547 -0.071 RESID 7 (R): -1.970 -0.237 -0.104 -0.110 1.004 -0.410 RESID 8 (S): 1.665 -0.032 -0.841 -1.452 2.602 0.786 RESID 12 (S): -1.995 -0.434 0.121 0.519 0.046 0.065 RESID 13 (G): 7.339 ----- -2.184 0.572 ----- 2.127 RESID 14 (E): -4.840 0.399 2.213 -1.309 4.650 0.069 RESID 15 (S): 7.952 -0.116 2.790 6.787 -1.691 2.409 RESID 16 (L): 1.019 0.101 0.621 -0.822 -0.253 1.560 RESID 17 (Y): 2.306 -0.951 1.259 3.261 -0.221 -0.907 RESID 18 (H): -1.474 0.097 ----- -0.351 -2.824 0.218 RESID 19 (V): 3.197 0.052 -0.405 0.233 -0.636 -0.204 RESID 20 (L): 3.612 -0.305 -0.898 -0.311 0.169 -0.710 RESID 21 (G): 0.387 ----- 0.494 0.945 ----- 0.203 RESID 22 (L): -0.616 0.059 0.854 -1.841 0.381 0.135 RESID 23 (D): -2.626 -0.109 -0.219 -2.333 1.642 -0.661 RESID 24 (K): -4.323 -1.635 0.461 -0.598 2.376 -0.741 RESID 25 (N): -2.756 -0.286 -0.195 -1.232 -1.462 -0.660 RESID 26 (A): -0.245 -0.066 1.269 1.239 0.918 -0.165 RESID 27 (T): 3.025 0.173 -0.029 0.051 1.263 0.702 RESID 28 (S): 1.333 -0.330 1.367 1.096 0.042 0.323 RESID 29 (D): -1.391 -0.120 0.480 0.423 -0.367 0.372 RESID 30 (D): 0.167 -0.142 0.288 0.254 -0.072 0.302 RESID 31 (I): 1.900 -0.162 -0.736 0.233 1.393 0.141 RESID 32 (K): 0.836 -0.192 -0.525 1.964 0.734 0.314 RESID 33 (K): -1.311 -0.115 0.354 1.168 0.994 0.267 RESID 34 (S): 0.706 0.031 0.655 0.531 0.004 -0.353 RESID 35 (Y): -2.465 -0.496 -1.528 0.898 0.072 1.019 RESID 36 (R): -2.506 0.358 0.491 -0.058 -0.171 -0.549 RESID 37 (K): 0.033 -0.004 1.953 0.671 0.752 -0.413 RESID 38 (L): 3.086 -0.572 0.914 1.937 0.212 0.921 RESID 39 (A): -1.120 -0.299 -0.664 0.386 -1.602 1.152 RESID 40 (L): -1.368 -0.033 0.243 0.859 2.252 -0.893 RESID 41 (K): -1.938 -0.229 1.232 0.462 0.613 -1.098 RESID 42 (Y): -1.942 -0.079 -1.642 0.565 -0.423 0.043 RESID 43 (H): -1.622 -0.738 ----- 2.872 -0.211 -0.061 RESID 44 (P): ----- -0.394 1.834 0.564 -0.285 ----- RESID 45 (D): 4.244 0.108 0.476 0.160 -0.469 2.309 RESID 46 (K): -0.055 0.066 -1.458 -2.197 -0.492 -0.285 RESID 47 (N): -0.759 -0.047 -1.551 0.500 2.248 -0.150 RESID 48 (P): ----- -0.120 0.015 0.263 -0.705 ----- RESID 49 (D): -0.085 0.090 -0.292 -0.740 -0.066 -0.008 RESID 50 (N): -2.826 0.076 -0.160 -0.540 0.707 -0.423 RESID 51 (P): ----- -0.028 0.017 0.259 -0.313 ----- RESID 52 (E): -0.755 0.121 0.054 -0.231 0.169 -0.246 RESID 53 (A): -0.339 -0.237 -0.617 -0.304 -0.417 -0.944 RESID 54 (A): -0.833 0.089 1.684 0.113 -0.644 -0.285 RESID 55 (D): 2.350 -0.064 0.475 0.353 -0.795 0.380 RESID 56 (K): 0.872 0.011 0.079 -0.337 -0.733 -0.484 RESID 57 (F): 0.281 -0.206 0.281 0.599 -0.099 -0.212 RESID 58 (K): -0.528 -0.012 0.793 0.714 -0.029 0.231 RESID 59 (E): 0.611 -0.071 1.154 0.528 0.247 -0.086 RESID 60 (I): 3.819 -0.148 0.450 1.403 0.738 -0.015 RESID 61 (N): 1.124 0.093 1.413 0.479 -0.006 0.299 RESID 62 (N): 2.843 -0.743 -1.145 0.503 -0.240 0.768 RESID 63 (A): -1.439 -0.223 0.059 1.049 0.219 0.169 RESID 64 (H): -2.147 -0.606 ----- 1.868 1.788 -0.163 RESID 65 (A): 2.421 -0.479 0.709 1.585 -1.060 1.208 RESID 66 (I): -1.858 -0.352 -1.635 0.680 1.734 -0.102 RESID 67 (L): -7.628 -0.612 -1.688 -1.060 0.447 0.207 RESID 68 (T): -6.672 -0.196 -1.014 -1.161 -0.494 -0.519 RESID 69 (D): 2.248 0.010 -1.190 -0.055 0.557 -1.067 RESID 70 (A): -2.318 -0.152 0.902 1.077 -0.394 -0.072 RESID 71 (T): -1.050 0.054 0.703 -0.800 -0.441 -0.563 RESID 72 (K): 0.524 -0.238 -0.688 0.746 1.033 0.576 RESID 73 (R): 1.105 -0.623 -1.396 2.124 -0.926 0.972 RESID 74 (N): -2.022 -0.453 1.015 1.440 0.344 -0.352 RESID 75 (I): -1.959 -0.217 0.402 2.640 0.892 -0.573 RESID 76 (Y): 0.448 -0.495 0.479 0.968 0.943 0.292 RESID 77 (D): 1.383 0.416 1.050 1.219 -0.785 1.083 RESID 78 (K): -1.292 -0.212 0.892 1.137 -0.720 -0.668 RESID 79 (Y): -3.469 0.038 0.166 -0.570 2.311 -0.136 RESID 80 (G): -0.503 ----- -0.744 -0.081 ----- -0.368 RESID 81 (S): 6.680 -0.154 0.972 4.255 0.178 1.097 RESID 82 (L): 2.562 0.105 -0.130 -0.018 0.262 1.278 RESID 83 (G): -0.177 ----- -1.517 0.673 ----- -0.735 RESID 84 (L): -3.525 -0.036 0.639 0.145 -0.551 -0.176 RESID 85 (Y): 0.957 0.142 0.571 0.027 0.422 -0.780 RESID 86 (V): 3.196 -0.422 1.218 3.125 -0.986 1.029 RESID 87 (A): -0.308 -0.454 0.872 -0.534 -0.568 0.515 RESID 88 (E): 0.440 -0.124 -0.596 -0.207 0.158 -0.775 RESID 89 (Q): -1.013 -0.435 0.544 -0.383 -0.380 0.131 RESID 90 (F): -1.820 0.070 0.634 -1.670 -0.932 0.505 RESID 91 (G): 3.726 ----- 1.687 0.178 ----- 0.171 RESID 92 (E): -1.602 -0.137 0.286 -0.326 -0.688 0.041 RESID 93 (E): 1.137 0.094 -0.373 -1.091 -0.430 0.578 RESID 94 (N): 0.034 0.170 -1.474 -1.380 0.182 0.077 RESID 95 (V): 4.397 -0.496 -1.323 0.972 -0.093 -0.527 RESID 96 (N): -2.554 -0.080 -0.285 -0.397 -0.591 0.621 RESID 97 (T): -2.566 -0.228 -0.293 -0.814 0.130 -0.399 RESID 98 (Y): 0.524 -0.512 0.017 -0.276 -0.427 -0.229 RESID 99 (F): 0.124 0.111 -1.398 -0.455 0.583 -0.254 DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 92 Average Difference: -0.089 +/- 2.668 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 101 Average Difference: 0.171 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 93 Average Difference: -0.072 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.399 ppm Count: 96 Average Difference: -0.332 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 91 Average Difference: -0.141 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 92 Average Difference: -0.096 +/- 0.708 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.600 -0.570 RESID 1 (M): C 172.238 172.238 174.541 -2.303 RESID 1 (M): CA 55.003 55.003 54.837 0.166 RESID 1 (M): CB 32.969 32.969 33.462 -0.492 RESID 2 (A): N 126.897 126.897 129.712 -2.815 RESID 2 (A): HA 4.299 4.299 4.232 0.067 RESID 2 (A): C 176.894 176.894 176.762 0.132 RESID 2 (A): CA 52.535 52.535 52.517 0.018 RESID 2 (A): CB 19.138 19.138 18.920 0.218 RESID 2 (A): H 8.666 8.666 8.553 0.113 RESID 3 (D): N 120.071 120.071 123.340 -3.269 RESID 3 (D): HA 4.468 4.468 4.736 -0.268 RESID 3 (D): C 176.349 176.349 176.771 -0.422 RESID 3 (D): CA 54.251 54.251 53.343 0.909 RESID 3 (D): CB 41.147 41.147 43.574 -2.427 RESID 3 (D): H 8.330 8.330 8.380 -0.050 RESID 4 (Q): N 120.940 120.940 120.340 0.600 RESID 4 (Q): HA 4.230 4.230 4.390 -0.160 RESID 4 (Q): C 176.109 176.109 176.974 -0.865 RESID 4 (Q): CA 56.053 56.053 56.426 -0.373 RESID 4 (Q): CB 29.217 29.217 28.713 0.504 RESID 4 (Q): H 8.341 8.341 8.562 -0.221 RESID 5 (R): N 121.419 121.419 117.763 3.656 RESID 5 (R): HA 4.199 4.199 4.229 -0.030 RESID 5 (R): C 176.414 176.414 175.663 0.751 RESID 5 (R): CA 56.460 56.460 55.630 0.830 RESID 5 (R): CB 30.536 30.536 30.517 0.019 RESID 5 (R): H 8.298 8.298 8.587 -0.289 RESID 6 (Q): N 120.823 120.823 115.875 4.948 RESID 6 (Q): HA 4.142 4.142 4.021 0.121 RESID 6 (Q): C 175.835 175.835 175.628 0.207 RESID 6 (Q): CA 56.027 56.027 56.548 -0.521 RESID 6 (Q): CB 28.991 28.991 27.480 1.511 RESID 6 (Q): H 8.288 8.288 7.586 0.702 RESID 7 (R): N 121.497 121.497 122.014 -0.517 RESID 7 (R): HA 4.239 4.239 4.466 -0.227 RESID 7 (R): C 176.109 176.109 176.204 -0.095 RESID 7 (R): CA 56.075 56.075 57.081 -1.006 RESID 7 (R): CB 30.913 30.913 30.182 0.731 RESID 7 (R): H 8.127 8.127 8.704 -0.577 RESID 8 (S): N 117.424 117.424 116.419 1.005 RESID 8 (S): HA 4.457 4.457 4.489 -0.032 RESID 8 (S): C 173.743 173.743 174.392 -0.649 RESID 8 (S): CA 57.277 57.277 58.467 -1.190 RESID 8 (S): CB 65.869 65.869 63.282 2.587 RESID 8 (S): H 8.701 8.701 8.067 0.634 RESID 12 (S): N 118.043 118.043 118.803 -0.760 RESID 12 (S): HA 4.415 4.415 4.783 -0.368 RESID 12 (S): C 175.451 175.451 175.667 -0.216 RESID 12 (S): CA 58.897 58.897 58.450 0.447 RESID 12 (S): CB 65.004 65.004 64.346 0.658 RESID 12 (S): H 8.114 8.114 8.026 0.088 RESID 13 (G): N 119.209 119.209 111.668 7.541 RESID 13 (G): C 173.208 173.208 175.441 -2.233 RESID 13 (G): CA 47.220 47.220 46.468 0.752 RESID 13 (G): H 11.145 11.145 8.982 2.163 RESID 14 (E): N 114.736 114.736 121.278 -6.542 RESID 14 (E): HA 4.706 4.706 4.297 0.409 RESID 14 (E): C 179.762 179.762 177.756 2.006 RESID 14 (E): CA 56.887 56.887 58.108 -1.221 RESID 14 (E): CB 33.808 33.808 28.355 5.453 RESID 14 (E): H 8.819 8.819 8.666 0.153 RESID 15 (S): N 121.815 121.815 113.913 7.902 RESID 15 (S): HA 3.996 3.996 4.078 -0.082 RESID 15 (S): C 177.835 177.835 175.377 2.458 RESID 15 (S): CA 64.134 64.134 57.903 6.231 RESID 15 (S): CB 61.933 61.933 63.009 -1.076 RESID 15 (S): H 9.877 9.877 7.335 2.542 RESID 16 (L): N 122.781 122.781 121.894 0.887 RESID 16 (L): HA 3.918 3.918 3.873 0.045 RESID 16 (L): C 178.520 178.520 177.998 0.522 RESID 16 (L): CA 57.487 57.487 58.375 -0.888 RESID 16 (L): CB 41.022 41.022 41.291 -0.269 RESID 16 (L): H 9.039 9.039 7.847 1.192 RESID 17 (Y): N 113.879 113.879 112.113 1.766 RESID 17 (Y): HA 3.692 3.692 4.635 -0.943 RESID 17 (Y): C 179.459 179.459 178.357 1.102 RESID 17 (Y): CA 62.280 62.280 59.283 2.997 RESID 17 (Y): CB 37.124 37.124 37.205 -0.081 RESID 17 (Y): H 6.659 6.659 7.530 -0.871 RESID 18 (H): N 117.389 117.389 118.092 -0.703 RESID 18 (H): HA 4.602 4.602 4.487 0.115 RESID 18 (H): CA 58.136 58.136 58.201 -0.065 RESID 18 (H): CB 28.081 28.081 31.074 -2.993 RESID 18 (H): H 7.925 7.925 7.642 0.283 RESID 19 (V): N 121.341 121.341 117.838 3.503 RESID 19 (V): HA 3.707 3.707 3.639 0.068 RESID 19 (V): C 176.333 176.333 176.715 -0.382 RESID 19 (V): CA 65.840 65.840 65.746 0.094 RESID 19 (V): CB 31.422 31.422 31.993 -0.571 RESID 19 (V): H 7.872 7.872 8.186 -0.314 RESID 20 (L): N 114.766 114.766 110.912 3.854 RESID 20 (L): HA 4.329 4.329 4.607 -0.278 RESID 20 (L): C 176.081 176.081 177.122 -1.041 RESID 20 (L): CA 53.508 53.508 54.130 -0.622 RESID 20 (L): CB 42.723 42.723 42.851 -0.128 RESID 20 (L): H 6.604 6.604 7.250 -0.646 RESID 21 (G): N 109.076 109.076 108.389 0.687 RESID 21 (G): C 174.358 174.358 173.862 0.496 RESID 21 (G): CA 46.360 46.360 45.182 1.178 RESID 21 (G): H 7.941 7.941 7.948 -0.007 RESID 22 (L): N 119.508 119.508 120.832 -1.324 RESID 22 (L): HA 4.743 4.743 4.717 0.026 RESID 22 (L): C 174.915 174.915 174.062 0.853 RESID 22 (L): CA 52.887 52.887 54.516 -1.629 RESID 22 (L): CB 46.070 46.070 45.504 0.566 RESID 22 (L): H 7.821 7.821 7.764 0.057 RESID 23 (D): N 118.798 118.798 120.165 -1.367 RESID 23 (D): HA 4.662 4.662 4.774 -0.112 RESID 23 (D): C 175.124 175.124 176.128 -1.004 RESID 23 (D): CA 52.211 52.211 53.846 -1.635 RESID 23 (D): CB 43.333 43.333 41.942 1.391 RESID 23 (D): H 8.015 8.015 8.589 -0.574 RESID 24 (K): N 116.031 116.031 118.961 -2.930 RESID 24 (K): HA 2.198 2.198 3.843 -1.645 RESID 24 (K): C 175.965 175.965 175.549 0.416 RESID 24 (K): CA 57.408 57.408 58.146 -0.738 RESID 24 (K): CB 32.423 32.423 29.708 2.715 RESID 24 (K): H 7.852 7.852 8.513 -0.661 RESID 25 (N): N 114.282 114.282 117.001 -2.719 RESID 25 (N): HA 4.447 4.447 4.720 -0.273 RESID 25 (N): C 175.173 175.173 175.403 -0.230 RESID 25 (N): CA 52.944 52.944 53.334 -0.390 RESID 25 (N): CB 37.763 37.763 38.915 -1.152 RESID 25 (N): H 7.591 7.591 7.815 -0.224 RESID 26 (A): N 122.946 122.946 123.671 -0.725 RESID 26 (A): HA 4.359 4.359 4.437 -0.078 RESID 26 (A): C 177.963 177.963 176.839 1.124 RESID 26 (A): CA 52.934 52.934 51.621 1.313 RESID 26 (A): CB 20.958 20.958 20.447 0.511 RESID 26 (A): H 7.565 7.565 7.708 -0.143 RESID 27 (T): N 112.986 112.986 111.094 1.892 RESID 27 (T): HA 4.588 4.588 4.424 0.164 RESID 27 (T): C 176.027 176.027 176.219 -0.192 RESID 27 (T): CA 60.422 60.422 60.990 -0.568 RESID 27 (T): CB 71.773 71.773 70.691 1.082 RESID 27 (T): H 9.054 9.054 8.327 0.727 RESID 28 (S): N 115.865 115.865 115.211 0.654 RESID 28 (S): HA 3.914 3.914 4.189 -0.275 RESID 28 (S): C 176.652 176.652 175.488 1.164 RESID 28 (S): CA 62.453 62.453 60.418 2.035 RESID 28 (S): CB 62.412 62.412 62.618 -0.206 RESID 28 (S): H 9.070 9.070 8.726 0.344 RESID 29 (D): N 120.040 120.040 121.771 -1.731 RESID 29 (D): HA 4.409 4.409 4.630 -0.221 RESID 29 (D): C 178.081 178.081 177.667 0.414 RESID 29 (D): CA 57.769 57.769 56.881 0.888 RESID 29 (D): CB 40.973 40.973 41.853 -0.880 RESID 29 (D): H 8.135 8.135 7.836 0.299 RESID 30 (D): N 120.930 120.930 120.459 0.471 RESID 30 (D): HA 4.361 4.361 4.536 -0.175 RESID 30 (D): C 179.367 179.367 178.928 0.439 RESID 30 (D): CA 57.678 57.678 57.516 0.163 RESID 30 (D): CB 40.986 40.986 41.176 -0.190 RESID 30 (D): H 7.831 7.831 7.531 0.300 RESID 31 (I): N 121.829 121.829 119.561 2.268 RESID 31 (I): HA 3.505 3.505 3.675 -0.170 RESID 31 (I): C 177.197 177.197 177.922 -0.725 RESID 31 (I): CA 65.566 65.566 65.106 0.460 RESID 31 (I): CB 38.370 38.370 37.049 1.321 RESID 31 (I): H 8.155 8.155 8.016 0.139 RESID 32 (K): N 119.499 119.499 117.921 1.578 RESID 32 (K): HA 4.061 4.061 4.315 -0.254 RESID 32 (K): C 178.954 178.954 179.202 -0.248 RESID 32 (K): CA 60.749 60.749 59.091 1.658 RESID 32 (K): CB 32.657 32.657 31.825 0.832 RESID 32 (K): H 8.134 8.134 8.252 -0.118 RESID 33 (K): N 118.935 118.935 120.041 -1.106 RESID 33 (K): HA 3.958 3.958 4.176 -0.218 RESID 33 (K): C 179.631 179.631 179.295 0.336 RESID 33 (K): CA 60.008 60.008 58.727 1.282 RESID 33 (K): CB 32.760 32.760 31.550 1.210 RESID 33 (K): H 8.327 8.327 7.559 0.768 RESID 34 (S): N 115.063 115.063 114.950 0.113 RESID 34 (S): HA 4.251 4.251 4.228 0.023 RESID 34 (S): C 176.422 176.422 176.094 0.328 RESID 34 (S): CA 61.804 61.804 61.274 0.530 RESID 34 (S): CB 63.023 63.023 62.950 0.073 RESID 34 (S): H 8.188 8.188 8.464 -0.276 RESID 35 (Y): N 119.277 119.277 122.093 -2.816 RESID 35 (Y): HA 3.881 3.881 4.409 -0.528 RESID 35 (Y): C 175.618 175.618 177.071 -1.453 RESID 35 (Y): CA 61.769 61.769 60.860 0.909 RESID 35 (Y): CB 38.836 38.836 38.892 -0.056 RESID 35 (Y): H 8.477 8.477 7.481 0.996 RESID 36 (R): N 116.689 116.689 119.136 -2.447 RESID 36 (R): HA 3.441 3.441 3.306 0.135 RESID 36 (R): C 178.782 178.782 178.263 0.519 RESID 36 (R): CA 59.563 59.563 59.645 -0.082 RESID 36 (R): CB 29.868 29.868 30.260 -0.392 RESID 36 (R): H 7.958 7.958 8.400 -0.442 RESID 37 (K): N 116.988 116.988 118.995 -2.007 RESID 37 (K): HA 3.960 3.960 4.057 -0.097 RESID 37 (K): C 179.533 179.533 178.056 1.477 RESID 37 (K): CA 59.394 59.394 58.887 0.507 RESID 37 (K): CB 32.756 32.756 31.922 0.834 RESID 37 (K): H 7.326 7.326 7.675 -0.349 RESID 38 (L): N 120.813 120.813 118.027 2.786 RESID 38 (L): HA 4.018 4.018 4.496 -0.478 RESID 38 (L): C 178.418 178.418 177.196 1.222 RESID 38 (L): CA 57.415 57.415 55.364 2.051 RESID 38 (L): CB 42.325 42.325 41.887 0.438 RESID 38 (L): H 8.283 8.283 7.748 0.535 RESID 39 (A): N 122.663 122.663 123.434 -0.771 RESID 39 (A): HA 3.888 3.888 4.023 -0.135 RESID 39 (A): C 179.307 179.307 180.110 -0.803 RESID 39 (A): CA 55.369 55.369 54.803 0.566 RESID 39 (A): CB 16.964 16.964 18.491 -1.527 RESID 39 (A): H 9.004 9.004 7.789 1.215 RESID 40 (L): N 114.589 114.589 116.153 -1.564 RESID 40 (L): HA 4.019 4.019 4.650 -0.631 RESID 40 (L): C 178.908 178.908 178.673 0.235 RESID 40 (L): CA 57.302 57.302 56.611 0.691 RESID 40 (L): CB 41.988 41.988 39.996 1.992 RESID 40 (L): H 6.909 6.909 7.845 -0.936 RESID 41 (K): N 118.184 118.184 119.571 -1.387 RESID 41 (K): HA 3.827 3.827 4.168 -0.341 RESID 41 (K): C 178.253 178.253 176.569 1.684 RESID 41 (K): CA 58.743 58.743 57.986 0.757 RESID 41 (K): CB 32.937 32.937 32.456 0.481 RESID 41 (K): H 7.172 7.172 8.198 -1.026 RESID 42 (Y): N 113.982 113.982 116.057 -2.075 RESID 42 (Y): HA 4.480 4.480 4.630 -0.150 RESID 42 (Y): C 173.188 173.188 174.353 -1.165 RESID 42 (Y): CA 58.062 58.062 57.102 0.960 RESID 42 (Y): CB 38.451 38.451 39.064 -0.613 RESID 42 (Y): H 7.749 7.749 7.815 -0.066 RESID 43 (H): N 120.738 120.738 122.133 -1.395 RESID 43 (H): HA 3.554 3.554 4.266 -0.712 RESID 43 (H): CA 56.601 56.601 55.184 1.417 RESID 43 (H): CB 30.944 30.944 31.239 -0.295 RESID 43 (H): H 7.181 7.181 7.261 -0.080 RESID 44 (P): HA 4.000 4.000 4.346 -0.346 RESID 44 (P): C 178.984 178.984 177.690 1.294 RESID 44 (P): CA 65.455 65.455 65.061 0.394 RESID 44 (P): CB 31.558 31.558 32.233 -0.675 RESID 45 (D): N 121.038 121.038 117.216 3.822 RESID 45 (D): HA 4.347 4.347 4.435 -0.088 RESID 45 (D): C 177.804 177.804 177.545 0.259 RESID 45 (D): CA 56.514 56.514 56.300 0.214 RESID 45 (D): CB 40.045 40.045 40.730 -0.685 RESID 45 (D): H 10.495 10.495 8.693 1.802 RESID 46 (K): N 116.137 116.137 116.240 -0.103 RESID 46 (K): HA 4.339 4.339 4.324 0.015 RESID 46 (K): C 175.542 175.542 176.655 -1.113 RESID 46 (K): CA 54.818 54.818 56.577 -1.759 RESID 46 (K): CB 33.138 33.138 33.861 -0.723 RESID 46 (K): H 7.495 7.495 7.873 -0.378 RESID 47 (N): N 117.774 117.774 118.470 -0.696 RESID 47 (N): HA 5.123 5.123 5.171 -0.048 RESID 47 (N): C 171.456 171.456 172.937 -1.481 RESID 47 (N): CA 51.543 51.543 51.149 0.394 RESID 47 (N): CB 41.347 41.347 39.604 1.743 RESID 47 (N): H 7.472 7.472 7.719 -0.247 RESID 48 (P): HA 4.351 4.351 4.596 -0.245 RESID 48 (P): C 177.232 177.232 177.300 -0.068 RESID 48 (P): CA 64.044 64.044 63.742 0.302 RESID 48 (P): CB 31.559 31.559 32.261 -0.702 RESID 49 (D): N 117.650 117.650 118.040 -0.390 RESID 49 (D): HA 4.381 4.381 4.285 0.096 RESID 49 (D): C 174.704 174.704 174.972 -0.268 RESID 49 (D): CA 54.508 54.508 55.248 -0.740 RESID 49 (D): CB 40.304 40.304 40.310 -0.006 RESID 49 (D): H 8.648 8.648 8.661 -0.013 RESID 50 (N): N 114.697 114.697 117.246 -2.549 RESID 50 (N): HA 5.178 5.178 5.098 0.080 RESID 50 (N): C 173.754 173.754 173.772 -0.018 RESID 50 (N): CA 50.185 50.185 50.900 -0.715 RESID 50 (N): CB 39.524 39.524 38.754 0.770 RESID 50 (N): H 7.358 7.358 7.907 -0.549 RESID 51 (P): HA 4.356 4.356 4.368 -0.012 RESID 51 (P): C 178.252 178.252 178.305 -0.053 RESID 51 (P): CA 64.656 64.656 64.353 0.302 RESID 51 (P): CB 32.069 32.069 32.279 -0.210 RESID 52 (E): N 118.533 118.533 119.306 -0.773 RESID 52 (E): HA 4.184 4.184 4.023 0.161 RESID 52 (E): C 178.703 178.703 178.642 0.061 RESID 52 (E): CA 58.865 58.865 59.283 -0.418 RESID 52 (E): CB 29.198 29.198 28.949 0.249 RESID 52 (E): H 8.047 8.047 8.485 -0.438 RESID 53 (A): N 122.127 122.127 121.863 0.264 RESID 53 (A): HA 3.968 3.968 4.217 -0.249 RESID 53 (A): C 178.536 178.536 179.237 -0.701 RESID 53 (A): CA 54.971 54.971 55.300 -0.329 RESID 53 (A): CB 17.817 17.817 18.283 -0.466 RESID 53 (A): H 7.611 7.611 8.461 -0.850 RESID 54 (A): N 119.528 119.528 121.490 -1.962 RESID 54 (A): HA 4.220 4.220 3.979 0.241 RESID 54 (A): C 180.836 180.836 179.445 1.391 RESID 54 (A): CA 55.152 55.152 55.133 0.019 RESID 54 (A): CB 17.860 17.860 18.275 -0.415 RESID 54 (A): H 7.687 7.687 7.592 0.095 RESID 55 (D): N 120.085 120.085 117.912 2.173 RESID 55 (D): HA 4.410 4.410 4.371 0.039 RESID 55 (D): C 178.919 178.919 178.567 0.352 RESID 55 (D): CA 57.365 57.365 57.243 0.122 RESID 55 (D): CB 40.282 40.282 40.928 -0.646 RESID 55 (D): H 7.984 7.984 7.619 0.365 RESID 56 (K): N 120.921 120.921 119.219 1.702 RESID 56 (K): HA 3.903 3.903 3.880 0.023 RESID 56 (K): C 178.810 178.810 178.690 0.120 RESID 56 (K): CA 58.376 58.376 58.616 -0.240 RESID 56 (K): CB 30.911 30.911 31.641 -0.730 RESID 56 (K): H 7.774 7.774 8.029 -0.255 RESID 57 (F): N 120.024 120.024 120.102 -0.078 RESID 57 (F): HA 3.999 3.999 4.137 -0.138 RESID 57 (F): C 177.531 177.531 177.258 0.273 RESID 57 (F): CA 61.493 61.493 61.310 0.183 RESID 57 (F): CB 39.055 39.055 39.094 -0.039 RESID 57 (F): H 8.834 8.834 8.804 0.030 RESID 58 (K): N 119.344 119.344 119.358 -0.014 RESID 58 (K): HA 3.926 3.926 4.086 -0.160 RESID 58 (K): C 179.141 179.141 177.245 1.896 RESID 58 (K): CA 59.907 59.907 58.723 1.184 RESID 58 (K): CB 32.240 32.240 32.377 -0.136 RESID 58 (K): H 7.857 7.857 7.662 0.195 RESID 59 (E): N 119.706 119.706 117.296 2.410 RESID 59 (E): HA 4.046 4.046 4.159 -0.113 RESID 59 (E): C 180.089 180.089 179.018 1.071 RESID 59 (E): CA 59.400 59.400 58.575 0.825 RESID 59 (E): CB 29.879 29.879 29.947 -0.068 RESID 59 (E): H 7.724 7.724 7.557 0.167 RESID 60 (I): N 119.339 119.339 115.211 4.128 RESID 60 (I): HA 3.663 3.663 3.814 -0.151 RESID 60 (I): C 177.556 177.556 177.111 0.445 RESID 60 (I): CA 65.133 65.133 63.933 1.200 RESID 60 (I): CB 38.449 38.449 37.665 0.784 RESID 60 (I): H 8.378 8.378 8.342 0.036 RESID 61 (N): N 119.914 119.914 117.020 2.894 RESID 61 (N): HA 4.283 4.283 4.449 -0.166 RESID 61 (N): C 177.775 177.775 176.076 1.699 RESID 61 (N): CA 56.606 56.606 55.591 1.015 RESID 61 (N): CB 38.219 38.219 38.552 -0.333 RESID 61 (N): H 8.050 8.050 7.876 0.174 RESID 62 (N): N 119.459 119.459 117.422 2.037 RESID 62 (N): HA 4.280 4.280 4.557 -0.277 RESID 62 (N): C 175.797 175.797 176.885 -1.088 RESID 62 (N): CA 56.604 56.604 55.952 0.652 RESID 62 (N): CB 38.787 38.787 39.105 -0.318 RESID 62 (N): H 8.041 8.041 7.548 0.492 RESID 63 (A): N 119.724 119.724 122.105 -2.381 RESID 63 (A): HA 3.666 3.666 3.937 -0.271 RESID 63 (A): C 178.412 178.412 178.166 0.246 RESID 63 (A): CA 55.469 55.469 54.253 1.216 RESID 63 (A): CB 18.577 18.577 18.165 0.412 RESID 63 (A): H 7.879 7.879 7.637 0.242 RESID 64 (H): N 114.572 114.572 119.809 -5.237 RESID 64 (H): HA 3.516 3.516 4.047 -0.531 RESID 64 (H): CA 60.180 60.180 59.404 0.776 RESID 64 (H): CB 29.842 29.842 29.024 0.817 RESID 64 (H): H 8.006 8.006 7.643 0.363 RESID 65 (A): N 122.304 122.304 121.163 1.141 RESID 65 (A): HA 3.478 3.478 3.809 -0.331 RESID 65 (A): C 179.614 179.614 178.999 0.615 RESID 65 (A): CA 54.927 54.927 54.432 0.495 RESID 65 (A): CB 18.014 18.014 19.199 -1.185 RESID 65 (A): H 7.955 7.955 8.679 -0.724 RESID 66 (I): N 116.608 116.608 118.744 -2.136 RESID 66 (I): HA 3.415 3.415 3.767 -0.352 RESID 66 (I): C 176.810 176.810 178.488 -1.678 RESID 66 (I): CA 63.632 63.632 63.378 0.254 RESID 66 (I): CB 37.688 37.688 36.103 1.585 RESID 66 (I): H 7.409 7.409 7.499 -0.090 RESID 67 (L): N 111.695 111.695 118.317 -6.622 RESID 67 (L): HA 3.654 3.654 3.918 -0.264 RESID 67 (L): C 177.460 177.460 178.748 -1.288 RESID 67 (L): CA 56.522 56.522 57.721 -1.199 RESID 67 (L): CB 41.923 41.923 41.460 0.463 RESID 67 (L): H 7.642 7.642 7.413 0.229 RESID 68 (T): N 103.350 103.350 109.373 -6.023 RESID 68 (T): HA 4.052 4.052 4.288 -0.236 RESID 68 (T): C 173.087 173.087 173.931 -0.844 RESID 68 (T): CA 61.460 61.460 62.428 -0.968 RESID 68 (T): CB 69.003 69.003 70.023 -1.020 RESID 68 (T): H 6.992 6.992 7.620 -0.628 RESID 69 (D): N 125.209 125.209 123.344 1.865 RESID 69 (D): HA 4.691 4.691 4.699 -0.008 RESID 69 (D): C 174.971 174.971 176.318 -1.347 RESID 69 (D): CA 52.764 52.764 53.209 -0.445 RESID 69 (D): CB 42.661 42.661 42.439 0.222 RESID 69 (D): H 7.134 7.134 8.223 -1.089 RESID 70 (A): N 128.317 128.317 130.608 -2.291 RESID 70 (A): HA 3.890 3.890 4.013 -0.123 RESID 70 (A): C 179.960 179.960 179.145 0.815 RESID 70 (A): CA 55.809 55.809 54.870 0.939 RESID 70 (A): CB 18.483 18.483 18.836 -0.353 RESID 70 (A): H 8.750 8.750 8.796 -0.046 RESID 71 (T): N 113.220 113.220 115.105 -1.885 RESID 71 (T): HA 3.966 3.966 3.928 0.038 RESID 71 (T): C 177.142 177.142 176.855 0.287 RESID 71 (T): CA 66.023 66.023 66.362 -0.339 RESID 71 (T): CB 68.397 68.397 68.840 -0.443 RESID 71 (T): H 7.955 7.955 8.156 -0.201 RESID 72 (K): N 122.037 122.037 121.493 0.544 RESID 72 (K): HA 3.855 3.855 4.120 -0.265 RESID 72 (K): C 178.334 178.334 179.087 -0.753 RESID 72 (K): CA 59.919 59.919 59.116 0.803 RESID 72 (K): CB 32.946 32.946 32.011 0.935 RESID 72 (K): H 8.253 8.253 7.777 0.476 RESID 73 (R): N 120.463 120.463 119.352 1.111 RESID 73 (R): HA 3.639 3.639 4.201 -0.562 RESID 73 (R): C 177.355 177.355 178.798 -1.443 RESID 73 (R): CA 60.655 60.655 58.331 2.324 RESID 73 (R): CB 28.808 28.808 29.616 -0.808 RESID 73 (R): H 9.232 9.232 8.264 0.968 RESID 74 (N): N 114.968 114.968 118.559 -3.591 RESID 74 (N): HA 4.420 4.420 4.652 -0.232 RESID 74 (N): C 177.960 177.960 177.713 0.247 RESID 74 (N): CA 56.604 56.604 55.961 0.644 RESID 74 (N): CB 38.661 38.661 38.321 0.340 RESID 74 (N): H 7.537 7.537 8.034 -0.497 RESID 75 (I): N 118.531 118.531 120.873 -2.342 RESID 75 (I): HA 3.660 3.660 3.925 -0.265 RESID 75 (I): C 177.160 177.160 177.060 0.100 RESID 75 (I): CA 65.134 65.134 62.560 2.574 RESID 75 (I): CB 38.671 38.671 37.850 0.821 RESID 75 (I): H 7.287 7.287 7.996 -0.709 RESID 76 (Y): N 122.674 122.674 122.607 0.067 RESID 76 (Y): HA 3.885 3.885 4.216 -0.331 RESID 76 (Y): C 177.613 177.613 177.392 0.221 RESID 76 (Y): CA 61.717 61.717 61.285 0.432 RESID 76 (Y): CB 39.310 39.310 38.281 1.029 RESID 76 (Y): H 8.933 8.933 8.689 0.244 RESID 77 (D): N 116.921 116.921 117.113 -0.192 RESID 77 (D): HA 4.420 4.420 4.217 0.203 RESID 77 (D): C 177.863 177.863 177.153 0.710 RESID 77 (D): CA 56.621 56.621 56.023 0.598 RESID 77 (D): CB 39.726 39.726 40.996 -1.270 RESID 77 (D): H 9.003 9.003 7.898 1.105 RESID 78 (K): N 117.429 117.429 117.043 0.386 RESID 78 (K): HA 3.933 3.933 4.124 -0.191 RESID 78 (K): C 177.446 177.446 176.899 0.547 RESID 78 (K): CA 58.137 58.137 56.981 1.156 RESID 78 (K): CB 33.982 33.982 34.414 -0.432 RESID 78 (K): H 7.036 7.036 7.652 -0.616 RESID 79 (Y): N 115.750 115.750 119.143 -3.393 RESID 79 (Y): HA 4.659 4.659 4.736 -0.077 RESID 79 (Y): C 175.863 175.863 176.117 -0.254 RESID 79 (Y): CA 56.617 56.617 56.977 -0.360 RESID 79 (Y): CB 42.109 42.109 39.194 2.915 RESID 79 (Y): H 8.381 8.381 8.361 0.020 RESID 80 (G): N 110.036 110.036 110.638 -0.602 RESID 80 (G): C 174.776 174.776 175.448 -0.672 RESID 80 (G): CA 45.309 45.309 45.111 0.197 RESID 80 (G): H 8.256 8.256 8.568 -0.312 RESID 81 (S): N 123.218 123.218 116.437 6.781 RESID 81 (S): HA 4.238 4.238 4.298 -0.060 RESID 81 (S): C 178.239 178.239 177.218 1.021 RESID 81 (S): CA 65.413 65.413 61.318 4.095 RESID 81 (S): CB 63.134 63.134 62.922 0.212 RESID 81 (S): H 9.624 9.624 8.495 1.129 RESID 82 (L): N 123.646 123.646 121.063 2.583 RESID 82 (L): HA 4.237 4.237 4.156 0.081 RESID 82 (L): C 178.015 178.015 178.252 -0.237 RESID 82 (L): CA 58.128 58.128 58.206 -0.078 RESID 82 (L): CB 41.623 41.623 41.380 0.243 RESID 82 (L): H 9.236 9.236 7.951 1.285 RESID 83 (G): N 105.974 105.974 106.284 -0.310 RESID 83 (G): C 174.858 174.858 176.521 -1.663 RESID 83 (G): CA 47.774 47.774 47.354 0.420 RESID 83 (G): H 7.515 7.515 8.374 -0.859 RESID 84 (L): N 119.433 119.433 122.540 -3.107 RESID 84 (L): HA 4.069 4.069 4.194 -0.125 RESID 84 (L): C 179.079 179.079 178.563 0.516 RESID 84 (L): CA 57.585 57.585 57.311 0.274 RESID 84 (L): CB 41.471 41.471 41.953 -0.482 RESID 84 (L): H 7.778 7.778 8.018 -0.240 RESID 85 (Y): N 121.542 121.542 121.369 0.173 RESID 85 (Y): HA 4.232 4.232 4.153 0.079 RESID 85 (Y): C 177.459 177.459 177.087 0.372 RESID 85 (Y): CA 61.132 61.132 61.278 -0.146 RESID 85 (Y): CB 38.557 38.557 38.272 0.285 RESID 85 (Y): H 7.896 7.896 8.666 -0.770 RESID 86 (V): N 120.172 120.172 117.541 2.631 RESID 86 (V): HA 3.227 3.227 3.753 -0.526 RESID 86 (V): C 178.004 178.004 176.990 1.014 RESID 86 (V): CA 66.465 66.465 63.281 3.184 RESID 86 (V): CB 31.405 31.405 32.526 -1.121 RESID 86 (V): H 8.490 8.490 7.663 0.827 RESID 87 (A): N 121.524 121.524 122.475 -0.951 RESID 87 (A): HA 3.691 3.691 4.249 -0.558 RESID 87 (A): C 179.885 179.885 179.265 0.620 RESID 87 (A): CA 54.528 54.528 55.373 -0.845 RESID 87 (A): CB 18.190 18.190 18.516 -0.326 RESID 87 (A): H 8.338 8.338 8.002 0.336 RESID 88 (E): N 117.850 117.850 118.118 -0.268 RESID 88 (E): HA 3.859 3.859 4.055 -0.196 RESID 88 (E): C 178.059 178.059 178.614 -0.555 RESID 88 (E): CA 58.750 58.750 58.811 -0.061 RESID 88 (E): CB 29.509 29.509 29.264 0.245 RESID 88 (E): H 7.794 7.794 8.585 -0.791 RESID 89 (Q): N 116.020 116.020 117.426 -1.406 RESID 89 (Q): HA 3.661 3.661 4.055 -0.394 RESID 89 (Q): C 177.587 177.587 177.134 0.453 RESID 89 (Q): CA 57.104 57.104 57.861 -0.757 RESID 89 (Q): CB 28.684 28.684 29.062 -0.378 RESID 89 (Q): H 7.708 7.708 7.675 0.033 RESID 90 (F): N 114.406 114.406 115.887 -1.481 RESID 90 (F): HA 4.703 4.703 4.662 0.041 RESID 90 (F): C 176.259 176.259 175.635 0.624 RESID 90 (F): CA 57.368 57.368 59.059 -1.691 RESID 90 (F): CB 40.165 40.165 41.307 -1.142 RESID 90 (F): H 8.227 8.227 7.961 0.266 RESID 91 (G): N 111.190 111.190 107.696 3.494 RESID 91 (G): C 175.285 175.285 173.644 1.641 RESID 91 (G): CA 45.021 45.021 44.934 0.088 RESID 91 (G): H 7.630 7.630 7.846 -0.216 RESID 92 (E): N 123.544 123.544 123.538 0.006 RESID 92 (E): HA 3.807 3.807 4.116 -0.309 RESID 92 (E): C 177.916 177.916 176.906 1.010 RESID 92 (E): CA 59.398 59.398 57.944 1.454 RESID 92 (E): CB 29.534 29.534 29.201 0.333 RESID 92 (E): H 8.799 8.799 8.896 -0.097 RESID 93 (E): N 118.412 118.412 118.010 0.402 RESID 93 (E): HA 4.185 4.185 4.104 0.081 RESID 93 (E): C 176.779 176.779 176.752 0.027 RESID 93 (E): CA 57.821 57.821 58.392 -0.571 RESID 93 (E): CB 28.796 28.796 29.638 -0.842 RESID 93 (E): H 9.413 9.413 8.407 1.006 RESID 94 (N): N 116.594 116.594 117.067 -0.473 RESID 94 (N): HA 4.915 4.915 4.715 0.200 RESID 94 (N): C 175.691 175.691 177.028 -1.337 RESID 94 (N): CA 53.301 53.301 54.661 -1.360 RESID 94 (N): CB 39.786 39.786 39.837 -0.051 RESID 94 (N): H 7.826 7.826 7.816 0.011 RESID 95 (V): N 120.021 120.021 116.144 3.877 RESID 95 (V): HA 3.681 3.681 4.044 -0.363 RESID 95 (V): C 176.290 176.290 177.846 -1.556 RESID 95 (V): CA 65.581 65.581 64.106 1.475 RESID 95 (V): CB 32.012 32.012 32.191 -0.179 RESID 95 (V): H 7.375 7.375 7.789 -0.414 RESID 96 (N): N 116.386 116.386 120.071 -3.685 RESID 96 (N): HA 4.437 4.437 4.691 -0.254 RESID 96 (N): C 176.755 176.755 176.586 0.169 RESID 96 (N): CA 55.782 55.782 56.259 -0.477 RESID 96 (N): CB 38.094 38.094 38.406 -0.311 RESID 96 (N): H 8.336 8.336 7.776 0.560 RESID 97 (T): N 111.167 111.167 113.232 -2.065 RESID 97 (T): HA 3.978 3.978 4.130 -0.152 RESID 97 (T): C 174.623 174.623 175.066 -0.443 RESID 97 (T): CA 63.526 63.526 64.113 -0.587 RESID 97 (T): CB 69.072 69.072 68.500 0.572 RESID 97 (T): H 7.561 7.561 8.124 -0.563 RESID 98 (Y): N 120.595 120.595 120.537 0.058 RESID 98 (Y): HA 3.959 3.959 4.386 -0.427 RESID 98 (Y): C 175.446 175.446 174.625 0.821 RESID 98 (Y): CA 59.747 59.747 59.495 0.252 RESID 98 (Y): CB 39.033 39.033 39.182 -0.149 RESID 98 (Y): H 7.493 7.493 7.556 -0.063 RESID 99 (F): N 117.597 117.597 117.396 0.201 RESID 99 (F): HA 4.467 4.467 4.434 0.033 RESID 99 (F): C 174.617 174.617 175.173 -0.556 RESID 99 (F): CA 58.158 58.158 55.823 2.335 RESID 99 (F): CB 40.378 40.378 40.554 -0.176 RESID 99 (F): H 7.391 7.391 6.997 0.394 N HA C CA CB H RESID 2 (A): -2.815 0.067 0.132 0.018 0.218 0.113 RESID 3 (D): -3.269 -0.268 -0.422 0.909 -2.427 -0.050 RESID 4 (Q): 0.600 -0.160 -0.865 -0.373 0.504 -0.221 RESID 5 (R): 3.656 -0.030 0.751 0.830 0.019 -0.289 RESID 6 (Q): 4.948 0.121 0.207 -0.521 1.511 0.702 RESID 7 (R): -0.517 -0.227 -0.095 -1.006 0.731 -0.577 RESID 8 (S): 1.005 -0.032 -0.649 -1.190 2.587 0.634 RESID 12 (S): -0.760 -0.368 -0.216 0.447 0.658 0.088 RESID 13 (G): 7.541 ----- -2.233 0.752 ----- 2.163 RESID 14 (E): -6.542 0.409 2.006 -1.221 5.453 0.153 RESID 15 (S): 7.902 -0.082 2.458 6.231 -1.076 2.542 RESID 16 (L): 0.887 0.045 0.522 -0.888 -0.269 1.192 RESID 17 (Y): 1.766 -0.943 1.102 2.997 -0.081 -0.871 RESID 18 (H): -0.703 0.115 ----- -0.065 -2.993 0.283 RESID 19 (V): 3.503 0.068 -0.382 0.094 -0.571 -0.314 RESID 20 (L): 3.854 -0.278 -1.041 -0.622 -0.128 -0.646 RESID 21 (G): 0.687 ----- 0.496 1.178 ----- -0.007 RESID 22 (L): -1.324 0.026 0.853 -1.629 0.566 0.057 RESID 23 (D): -1.367 -0.112 -1.004 -1.635 1.391 -0.574 RESID 24 (K): -2.930 -1.645 0.416 -0.738 2.715 -0.661 RESID 25 (N): -2.719 -0.273 -0.230 -0.390 -1.152 -0.224 RESID 26 (A): -0.725 -0.078 1.124 1.313 0.511 -0.143 RESID 27 (T): 1.892 0.164 -0.192 -0.568 1.082 0.727 RESID 28 (S): 0.654 -0.275 1.164 2.035 -0.206 0.344 RESID 29 (D): -1.731 -0.221 0.414 0.888 -0.880 0.299 RESID 30 (D): 0.471 -0.175 0.439 0.163 -0.190 0.300 RESID 31 (I): 2.268 -0.170 -0.725 0.460 1.321 0.139 RESID 32 (K): 1.578 -0.254 -0.248 1.658 0.832 -0.118 RESID 33 (K): -1.106 -0.218 0.336 1.282 1.210 0.768 RESID 34 (S): 0.113 0.023 0.328 0.530 0.073 -0.276 RESID 35 (Y): -2.816 -0.528 -1.453 0.909 -0.056 0.996 RESID 36 (R): -2.447 0.135 0.519 -0.082 -0.392 -0.442 RESID 37 (K): -2.007 -0.097 1.477 0.507 0.834 -0.349 RESID 38 (L): 2.786 -0.478 1.222 2.051 0.438 0.535 RESID 39 (A): -0.771 -0.135 -0.803 0.566 -1.527 1.215 RESID 40 (L): -1.564 -0.631 0.235 0.691 1.992 -0.936 RESID 41 (K): -1.387 -0.341 1.684 0.757 0.481 -1.026 RESID 42 (Y): -2.075 -0.150 -1.165 0.960 -0.613 -0.066 RESID 43 (H): -1.395 -0.712 ----- 1.417 -0.295 -0.080 RESID 44 (P): ----- -0.346 1.294 0.394 -0.675 ----- RESID 45 (D): 3.822 -0.088 0.259 0.214 -0.685 1.802 RESID 46 (K): -0.103 0.015 -1.113 -1.759 -0.723 -0.378 RESID 47 (N): -0.696 -0.048 -1.481 0.394 1.743 -0.247 RESID 48 (P): ----- -0.245 -0.068 0.302 -0.702 ----- RESID 49 (D): -0.390 0.096 -0.268 -0.740 -0.006 -0.013 RESID 50 (N): -2.549 0.080 -0.018 -0.715 0.770 -0.549 RESID 51 (P): ----- -0.012 -0.053 0.302 -0.210 ----- RESID 52 (E): -0.773 0.161 0.061 -0.418 0.249 -0.438 RESID 53 (A): 0.264 -0.249 -0.701 -0.329 -0.466 -0.850 RESID 54 (A): -1.962 0.241 1.391 0.019 -0.415 0.095 RESID 55 (D): 2.173 0.039 0.352 0.122 -0.646 0.365 RESID 56 (K): 1.702 0.023 0.120 -0.240 -0.730 -0.255 RESID 57 (F): -0.078 -0.138 0.273 0.183 -0.039 0.030 RESID 58 (K): -0.014 -0.160 1.896 1.184 -0.136 0.195 RESID 59 (E): 2.410 -0.113 1.071 0.825 -0.068 0.167 RESID 60 (I): 4.128 -0.151 0.445 1.200 0.784 0.036 RESID 61 (N): 2.894 -0.166 1.699 1.015 -0.333 0.174 RESID 62 (N): 2.037 -0.277 -1.088 0.652 -0.318 0.492 RESID 63 (A): -2.381 -0.271 0.246 1.216 0.412 0.242 RESID 64 (H): -5.237 -0.531 ----- 0.776 0.817 0.363 RESID 65 (A): 1.141 -0.331 0.615 0.495 -1.185 -0.724 RESID 66 (I): -2.136 -0.352 -1.678 0.254 1.585 -0.090 RESID 67 (L): -6.622 -0.264 -1.288 -1.199 0.463 0.229 RESID 68 (T): -6.023 -0.236 -0.844 -0.968 -1.020 -0.628 RESID 69 (D): 1.865 -0.008 -1.347 -0.445 0.222 -1.089 RESID 70 (A): -2.291 -0.123 0.815 0.939 -0.353 -0.046 RESID 71 (T): -1.885 0.038 0.287 -0.339 -0.443 -0.201 RESID 72 (K): 0.544 -0.265 -0.753 0.803 0.935 0.476 RESID 73 (R): 1.111 -0.562 -1.443 2.324 -0.808 0.968 RESID 74 (N): -3.591 -0.232 0.247 0.644 0.340 -0.497 RESID 75 (I): -2.342 -0.265 0.100 2.574 0.821 -0.709 RESID 76 (Y): 0.067 -0.331 0.221 0.432 1.029 0.244 RESID 77 (D): -0.192 0.203 0.710 0.598 -1.270 1.105 RESID 78 (K): 0.386 -0.191 0.547 1.156 -0.432 -0.616 RESID 79 (Y): -3.393 -0.077 -0.254 -0.360 2.915 0.020 RESID 80 (G): -0.602 ----- -0.672 0.197 ----- -0.312 RESID 81 (S): 6.781 -0.060 1.021 4.095 0.212 1.129 RESID 82 (L): 2.583 0.081 -0.237 -0.078 0.243 1.285 RESID 83 (G): -0.310 ----- -1.663 0.420 ----- -0.859 RESID 84 (L): -3.107 -0.125 0.516 0.274 -0.482 -0.240 RESID 85 (Y): 0.173 0.079 0.372 -0.146 0.285 -0.770 RESID 86 (V): 2.631 -0.526 1.014 3.184 -1.121 0.827 RESID 87 (A): -0.951 -0.558 0.620 -0.845 -0.326 0.336 RESID 88 (E): -0.268 -0.196 -0.555 -0.061 0.245 -0.791 RESID 89 (Q): -1.406 -0.394 0.453 -0.757 -0.378 0.033 RESID 90 (F): -1.481 0.041 0.624 -1.691 -1.142 0.266 RESID 91 (G): 3.494 ----- 1.641 0.088 ----- -0.216 RESID 92 (E): 0.006 -0.309 1.010 1.454 0.333 -0.097 RESID 93 (E): 0.402 0.081 0.027 -0.571 -0.842 1.006 RESID 94 (N): -0.473 0.200 -1.337 -1.360 -0.051 0.011 RESID 95 (V): 3.877 -0.363 -1.556 1.475 -0.179 -0.414 RESID 96 (N): -3.685 -0.254 0.169 -0.477 -0.311 0.560 RESID 97 (T): -2.065 -0.152 -0.443 -0.587 0.572 -0.563 RESID 98 (Y): 0.058 -0.427 0.821 0.252 -0.149 -0.063 RESID 99 (F): 0.201 0.033 -0.556 2.335 -0.176 0.394 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 92 Average Difference: 0.077 +/- 2.730 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 101 Average Difference: 0.182 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 93 Average Difference: -0.058 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 96 Average Difference: -0.392 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 91 Average Difference: -0.109 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 92 Average Difference: -0.072 +/- 0.674 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.725 -0.695 RESID 1 (M): C 172.238 172.238 175.544 -3.306 RESID 1 (M): CA 55.003 55.003 53.913 1.091 RESID 1 (M): CB 32.969 32.969 34.105 -1.136 RESID 2 (A): N 126.897 126.897 125.046 1.851 RESID 2 (A): HA 4.299 4.299 4.438 -0.139 RESID 2 (A): C 176.894 176.894 177.179 -0.285 RESID 2 (A): CA 52.535 52.535 51.991 0.544 RESID 2 (A): CB 19.138 19.138 19.548 -0.410 RESID 2 (A): H 8.666 8.666 8.390 0.276 RESID 3 (D): N 120.071 120.071 120.946 -0.875 RESID 3 (D): HA 4.468 4.468 4.496 -0.028 RESID 3 (D): C 176.349 176.349 176.516 -0.167 RESID 3 (D): CA 54.251 54.251 54.157 0.094 RESID 3 (D): CB 41.147 41.147 42.390 -1.243 RESID 3 (D): H 8.330 8.330 8.454 -0.124 RESID 4 (Q): N 120.940 120.940 120.105 0.835 RESID 4 (Q): HA 4.230 4.230 4.151 0.079 RESID 4 (Q): C 176.109 176.109 177.538 -1.429 RESID 4 (Q): CA 56.053 56.053 57.823 -1.770 RESID 4 (Q): CB 29.217 29.217 28.665 0.552 RESID 4 (Q): H 8.341 8.341 8.622 -0.281 RESID 5 (R): N 121.419 121.419 119.845 1.574 RESID 5 (R): HA 4.199 4.199 4.176 0.023 RESID 5 (R): C 176.414 176.414 176.150 0.264 RESID 5 (R): CA 56.460 56.460 57.653 -1.193 RESID 5 (R): CB 30.536 30.536 30.363 0.173 RESID 5 (R): H 8.298 8.298 8.212 0.086 RESID 6 (Q): N 120.823 120.823 115.479 5.344 RESID 6 (Q): HA 4.142 4.142 4.080 0.062 RESID 6 (Q): C 175.835 175.835 175.632 0.203 RESID 6 (Q): CA 56.027 56.027 56.406 -0.378 RESID 6 (Q): CB 28.991 28.991 27.547 1.444 RESID 6 (Q): H 8.288 8.288 8.739 -0.451 RESID 7 (R): N 121.497 121.497 121.908 -0.411 RESID 7 (R): HA 4.239 4.239 4.154 0.085 RESID 7 (R): C 176.109 176.109 176.481 -0.372 RESID 7 (R): CA 56.075 56.075 57.593 -1.518 RESID 7 (R): CB 30.913 30.913 30.073 0.840 RESID 7 (R): H 8.127 8.127 8.662 -0.535 RESID 8 (S): N 117.424 117.424 115.881 1.543 RESID 8 (S): HA 4.457 4.457 4.489 -0.032 RESID 8 (S): C 173.743 173.743 174.486 -0.743 RESID 8 (S): CA 57.277 57.277 58.820 -1.543 RESID 8 (S): CB 65.869 65.869 63.355 2.514 RESID 8 (S): H 8.701 8.701 8.096 0.605 RESID 12 (S): N 118.043 118.043 120.840 -2.797 RESID 12 (S): HA 4.415 4.415 4.786 -0.371 RESID 12 (S): C 175.451 175.451 175.457 -0.006 RESID 12 (S): CA 58.897 58.897 58.727 0.170 RESID 12 (S): CB 65.004 65.004 64.698 0.306 RESID 12 (S): H 8.114 8.114 8.484 -0.370 RESID 13 (G): N 119.209 119.209 112.118 7.091 RESID 13 (G): C 173.208 173.208 175.680 -2.472 RESID 13 (G): CA 47.220 47.220 46.757 0.463 RESID 13 (G): H 11.145 11.145 8.940 2.205 RESID 14 (E): N 114.736 114.736 119.502 -4.766 RESID 14 (E): HA 4.706 4.706 4.486 0.220 RESID 14 (E): C 179.762 179.762 178.033 1.729 RESID 14 (E): CA 56.887 56.887 58.383 -1.496 RESID 14 (E): CB 33.808 33.808 29.109 4.699 RESID 14 (E): H 8.819 8.819 8.729 0.090 RESID 15 (S): N 121.815 121.815 114.391 7.424 RESID 15 (S): HA 3.996 3.996 4.362 -0.366 RESID 15 (S): C 177.835 177.835 175.755 2.080 RESID 15 (S): CA 64.134 64.134 57.948 6.186 RESID 15 (S): CB 61.933 61.933 63.422 -1.489 RESID 15 (S): H 9.877 9.877 7.616 2.261 RESID 16 (L): N 122.781 122.781 122.096 0.685 RESID 16 (L): HA 3.918 3.918 3.944 -0.026 RESID 16 (L): C 178.520 178.520 178.068 0.452 RESID 16 (L): CA 57.487 57.487 58.315 -0.828 RESID 16 (L): CB 41.022 41.022 41.377 -0.355 RESID 16 (L): H 9.039 9.039 7.636 1.403 RESID 17 (Y): N 113.879 113.879 113.438 0.441 RESID 17 (Y): HA 3.692 3.692 4.569 -0.877 RESID 17 (Y): C 179.459 179.459 178.261 1.198 RESID 17 (Y): CA 62.280 62.280 59.589 2.691 RESID 17 (Y): CB 37.124 37.124 37.153 -0.029 RESID 17 (Y): H 6.659 6.659 8.206 -1.547 RESID 18 (H): N 117.389 117.389 118.605 -1.216 RESID 18 (H): HA 4.602 4.602 4.106 0.496 RESID 18 (H): CA 58.136 58.136 58.593 -0.457 RESID 18 (H): CB 28.081 28.081 30.397 -2.316 RESID 18 (H): H 7.925 7.925 7.162 0.763 RESID 19 (V): N 121.341 121.341 118.272 3.069 RESID 19 (V): HA 3.707 3.707 3.804 -0.097 RESID 19 (V): C 176.333 176.333 177.290 -0.957 RESID 19 (V): CA 65.840 65.840 65.846 -0.006 RESID 19 (V): CB 31.422 31.422 32.127 -0.705 RESID 19 (V): H 7.872 7.872 7.886 -0.014 RESID 20 (L): N 114.766 114.766 111.776 2.990 RESID 20 (L): HA 4.329 4.329 4.664 -0.335 RESID 20 (L): C 176.081 176.081 177.141 -1.060 RESID 20 (L): CA 53.508 53.508 54.123 -0.615 RESID 20 (L): CB 42.723 42.723 42.456 0.267 RESID 20 (L): H 6.604 6.604 7.296 -0.692 RESID 21 (G): N 109.076 109.076 107.847 1.229 RESID 21 (G): C 174.358 174.358 173.993 0.365 RESID 21 (G): CA 46.360 46.360 45.611 0.749 RESID 21 (G): H 7.941 7.941 7.717 0.224 RESID 22 (L): N 119.508 119.508 120.880 -1.372 RESID 22 (L): HA 4.743 4.743 4.912 -0.169 RESID 22 (L): C 174.915 174.915 174.333 0.582 RESID 22 (L): CA 52.887 52.887 53.581 -0.694 RESID 22 (L): CB 46.070 46.070 45.500 0.570 RESID 22 (L): H 7.821 7.821 7.732 0.089 RESID 23 (D): N 118.798 118.798 120.459 -1.661 RESID 23 (D): HA 4.662 4.662 4.780 -0.118 RESID 23 (D): C 175.124 175.124 175.680 -0.556 RESID 23 (D): CA 52.211 52.211 53.948 -1.737 RESID 23 (D): CB 43.333 43.333 42.148 1.185 RESID 23 (D): H 8.015 8.015 8.596 -0.581 RESID 24 (K): N 116.031 116.031 118.608 -2.577 RESID 24 (K): HA 2.198 2.198 3.842 -1.644 RESID 24 (K): C 175.965 175.965 175.678 0.287 RESID 24 (K): CA 57.408 57.408 58.009 -0.601 RESID 24 (K): CB 32.423 32.423 29.912 2.511 RESID 24 (K): H 7.852 7.852 8.404 -0.552 RESID 25 (N): N 114.282 114.282 117.017 -2.735 RESID 25 (N): HA 4.447 4.447 4.727 -0.280 RESID 25 (N): C 175.173 175.173 175.318 -0.145 RESID 25 (N): CA 52.944 52.944 54.210 -1.266 RESID 25 (N): CB 37.763 37.763 39.215 -1.452 RESID 25 (N): H 7.591 7.591 8.262 -0.671 RESID 26 (A): N 122.946 122.946 122.843 0.103 RESID 26 (A): HA 4.359 4.359 4.453 -0.094 RESID 26 (A): C 177.963 177.963 176.703 1.260 RESID 26 (A): CA 52.934 52.934 51.501 1.433 RESID 26 (A): CB 20.958 20.958 20.226 0.732 RESID 26 (A): H 7.565 7.565 7.707 -0.142 RESID 27 (T): N 112.986 112.986 109.182 3.804 RESID 27 (T): HA 4.588 4.588 4.389 0.199 RESID 27 (T): C 176.027 176.027 175.607 0.420 RESID 27 (T): CA 60.422 60.422 60.876 -0.454 RESID 27 (T): CB 71.773 71.773 71.126 0.646 RESID 27 (T): H 9.054 9.054 8.133 0.921 RESID 28 (S): N 115.865 115.865 116.256 -0.391 RESID 28 (S): HA 3.914 3.914 4.098 -0.184 RESID 28 (S): C 176.652 176.652 176.204 0.448 RESID 28 (S): CA 62.453 62.453 60.896 1.557 RESID 28 (S): CB 62.412 62.412 62.877 -0.465 RESID 28 (S): H 9.070 9.070 8.870 0.200 RESID 29 (D): N 120.040 120.040 121.916 -1.876 RESID 29 (D): HA 4.409 4.409 4.426 -0.017 RESID 29 (D): C 178.081 178.081 177.885 0.196 RESID 29 (D): CA 57.769 57.769 58.051 -0.282 RESID 29 (D): CB 40.973 40.973 40.839 0.134 RESID 29 (D): H 8.135 8.135 8.190 -0.055 RESID 30 (D): N 120.930 120.930 119.738 1.192 RESID 30 (D): HA 4.361 4.361 4.561 -0.200 RESID 30 (D): C 179.367 179.367 178.742 0.625 RESID 30 (D): CA 57.678 57.678 57.170 0.507 RESID 30 (D): CB 40.986 40.986 41.351 -0.365 RESID 30 (D): H 7.831 7.831 7.657 0.174 RESID 31 (I): N 121.829 121.829 120.038 1.791 RESID 31 (I): HA 3.505 3.505 3.652 -0.147 RESID 31 (I): C 177.197 177.197 178.082 -0.885 RESID 31 (I): CA 65.566 65.566 65.092 0.474 RESID 31 (I): CB 38.370 38.370 37.000 1.370 RESID 31 (I): H 8.155 8.155 8.324 -0.169 RESID 32 (K): N 119.499 119.499 117.621 1.878 RESID 32 (K): HA 4.061 4.061 4.210 -0.149 RESID 32 (K): C 178.954 178.954 179.228 -0.274 RESID 32 (K): CA 60.749 60.749 58.731 2.018 RESID 32 (K): CB 32.657 32.657 31.912 0.745 RESID 32 (K): H 8.134 8.134 7.585 0.549 RESID 33 (K): N 118.935 118.935 119.749 -0.814 RESID 33 (K): HA 3.958 3.958 4.241 -0.283 RESID 33 (K): C 179.631 179.631 179.198 0.433 RESID 33 (K): CA 60.008 60.008 58.375 1.633 RESID 33 (K): CB 32.760 32.760 31.602 1.158 RESID 33 (K): H 8.327 8.327 7.404 0.923 RESID 34 (S): N 115.063 115.063 114.938 0.125 RESID 34 (S): HA 4.251 4.251 4.170 0.081 RESID 34 (S): C 176.422 176.422 174.975 1.447 RESID 34 (S): CA 61.804 61.804 61.253 0.551 RESID 34 (S): CB 63.023 63.023 62.854 0.169 RESID 34 (S): H 8.188 8.188 8.345 -0.157 RESID 35 (Y): N 119.277 119.277 120.799 -1.522 RESID 35 (Y): HA 3.881 3.881 4.352 -0.471 RESID 35 (Y): C 175.618 175.618 177.401 -1.783 RESID 35 (Y): CA 61.769 61.769 60.904 0.865 RESID 35 (Y): CB 38.836 38.836 38.918 -0.082 RESID 35 (Y): H 8.477 8.477 7.458 1.019 RESID 36 (R): N 116.689 116.689 119.027 -2.338 RESID 36 (R): HA 3.441 3.441 3.377 0.064 RESID 36 (R): C 178.782 178.782 178.240 0.542 RESID 36 (R): CA 59.563 59.563 59.904 -0.341 RESID 36 (R): CB 29.868 29.868 30.148 -0.280 RESID 36 (R): H 7.958 7.958 8.222 -0.264 RESID 37 (K): N 116.988 116.988 117.836 -0.848 RESID 37 (K): HA 3.960 3.960 4.017 -0.057 RESID 37 (K): C 179.533 179.533 178.732 0.801 RESID 37 (K): CA 59.394 59.394 58.839 0.555 RESID 37 (K): CB 32.756 32.756 31.929 0.827 RESID 37 (K): H 7.326 7.326 7.766 -0.440 RESID 38 (L): N 120.813 120.813 119.384 1.429 RESID 38 (L): HA 4.018 4.018 4.472 -0.454 RESID 38 (L): C 178.418 178.418 177.785 0.633 RESID 38 (L): CA 57.415 57.415 56.373 1.042 RESID 38 (L): CB 42.325 42.325 41.648 0.677 RESID 38 (L): H 8.283 8.283 7.163 1.120 RESID 39 (A): N 122.663 122.663 123.417 -0.754 RESID 39 (A): HA 3.888 3.888 4.009 -0.121 RESID 39 (A): C 179.307 179.307 180.038 -0.731 RESID 39 (A): CA 55.369 55.369 55.028 0.341 RESID 39 (A): CB 16.964 16.964 18.267 -1.304 RESID 39 (A): H 9.004 9.004 8.153 0.851 RESID 40 (L): N 114.589 114.589 115.825 -1.236 RESID 40 (L): HA 4.019 4.019 4.139 -0.120 RESID 40 (L): C 178.908 178.908 178.064 0.844 RESID 40 (L): CA 57.302 57.302 56.705 0.597 RESID 40 (L): CB 41.988 41.988 40.227 1.760 RESID 40 (L): H 6.909 6.909 7.804 -0.895 RESID 41 (K): N 118.184 118.184 115.558 2.626 RESID 41 (K): HA 3.827 3.827 4.157 -0.330 RESID 41 (K): C 178.253 178.253 177.142 1.111 RESID 41 (K): CA 58.743 58.743 57.316 1.427 RESID 41 (K): CB 32.937 32.937 31.484 1.453 RESID 41 (K): H 7.172 7.172 8.039 -0.867 RESID 42 (Y): N 113.982 113.982 117.540 -3.558 RESID 42 (Y): HA 4.480 4.480 4.594 -0.114 RESID 42 (Y): C 173.188 173.188 174.946 -1.758 RESID 42 (Y): CA 58.062 58.062 58.731 -0.669 RESID 42 (Y): CB 38.451 38.451 39.196 -0.745 RESID 42 (Y): H 7.749 7.749 7.831 -0.082 RESID 43 (H): N 120.738 120.738 122.000 -1.262 RESID 43 (H): HA 3.554 3.554 4.299 -0.745 RESID 43 (H): CA 56.601 56.601 54.136 2.466 RESID 43 (H): CB 30.944 30.944 31.204 -0.260 RESID 43 (H): H 7.181 7.181 7.202 -0.021 RESID 44 (P): HA 4.000 4.000 4.338 -0.338 RESID 44 (P): C 178.984 178.984 177.400 1.584 RESID 44 (P): CA 65.455 65.455 64.989 0.466 RESID 44 (P): CB 31.558 31.558 31.962 -0.404 RESID 45 (D): N 121.038 121.038 116.256 4.782 RESID 45 (D): HA 4.347 4.347 4.293 0.054 RESID 45 (D): C 177.804 177.804 177.396 0.408 RESID 45 (D): CA 56.514 56.514 56.218 0.296 RESID 45 (D): CB 40.045 40.045 40.481 -0.436 RESID 45 (D): H 10.495 10.495 8.078 2.417 RESID 46 (K): N 116.137 116.137 116.625 -0.488 RESID 46 (K): HA 4.339 4.339 4.275 0.064 RESID 46 (K): C 175.542 175.542 176.841 -1.299 RESID 46 (K): CA 54.818 54.818 56.993 -2.175 RESID 46 (K): CB 33.138 33.138 33.791 -0.653 RESID 46 (K): H 7.495 7.495 7.743 -0.248 RESID 47 (N): N 117.774 117.774 118.361 -0.587 RESID 47 (N): HA 5.123 5.123 5.168 -0.045 RESID 47 (N): C 171.456 171.456 172.980 -1.524 RESID 47 (N): CA 51.543 51.543 51.002 0.541 RESID 47 (N): CB 41.347 41.347 39.320 2.027 RESID 47 (N): H 7.472 7.472 7.766 -0.294 RESID 48 (P): HA 4.351 4.351 4.465 -0.114 RESID 48 (P): C 177.232 177.232 177.314 -0.082 RESID 48 (P): CA 64.044 64.044 63.795 0.248 RESID 48 (P): CB 31.559 31.559 32.244 -0.685 RESID 49 (D): N 117.650 117.650 117.762 -0.112 RESID 49 (D): HA 4.381 4.381 4.285 0.096 RESID 49 (D): C 174.704 174.704 174.946 -0.242 RESID 49 (D): CA 54.508 54.508 55.202 -0.694 RESID 49 (D): CB 40.304 40.304 40.311 -0.007 RESID 49 (D): H 8.648 8.648 8.645 0.003 RESID 50 (N): N 114.697 114.697 117.627 -2.930 RESID 50 (N): HA 5.178 5.178 5.078 0.100 RESID 50 (N): C 173.754 173.754 173.828 -0.074 RESID 50 (N): CA 50.185 50.185 50.814 -0.629 RESID 50 (N): CB 39.524 39.524 38.865 0.659 RESID 50 (N): H 7.358 7.358 7.852 -0.494 RESID 51 (P): HA 4.356 4.356 4.352 0.004 RESID 51 (P): C 178.252 178.252 178.173 0.079 RESID 51 (P): CA 64.656 64.656 64.251 0.405 RESID 51 (P): CB 32.069 32.069 32.336 -0.267 RESID 52 (E): N 118.533 118.533 119.318 -0.785 RESID 52 (E): HA 4.184 4.184 4.065 0.119 RESID 52 (E): C 178.703 178.703 178.618 0.085 RESID 52 (E): CA 58.865 58.865 59.044 -0.179 RESID 52 (E): CB 29.198 29.198 28.974 0.224 RESID 52 (E): H 8.047 8.047 8.299 -0.252 RESID 53 (A): N 122.127 122.127 121.765 0.362 RESID 53 (A): HA 3.968 3.968 4.210 -0.242 RESID 53 (A): C 178.536 178.536 179.143 -0.607 RESID 53 (A): CA 54.971 54.971 55.009 -0.038 RESID 53 (A): CB 17.817 17.817 18.236 -0.419 RESID 53 (A): H 7.611 7.611 8.289 -0.678 RESID 54 (A): N 119.528 119.528 121.302 -1.774 RESID 54 (A): HA 4.220 4.220 4.069 0.151 RESID 54 (A): C 180.836 180.836 179.344 1.492 RESID 54 (A): CA 55.152 55.152 55.408 -0.256 RESID 54 (A): CB 17.860 17.860 18.298 -0.438 RESID 54 (A): H 7.687 7.687 7.747 -0.060 RESID 55 (D): N 120.085 120.085 117.875 2.210 RESID 55 (D): HA 4.410 4.410 4.412 -0.002 RESID 55 (D): C 178.919 178.919 178.573 0.346 RESID 55 (D): CA 57.365 57.365 57.423 -0.058 RESID 55 (D): CB 40.282 40.282 40.791 -0.509 RESID 55 (D): H 7.984 7.984 7.644 0.340 RESID 56 (K): N 120.921 120.921 119.473 1.448 RESID 56 (K): HA 3.903 3.903 3.918 -0.015 RESID 56 (K): C 178.810 178.810 178.802 0.008 RESID 56 (K): CA 58.376 58.376 58.779 -0.403 RESID 56 (K): CB 30.911 30.911 31.820 -0.909 RESID 56 (K): H 7.774 7.774 8.140 -0.366 RESID 57 (F): N 120.024 120.024 119.682 0.342 RESID 57 (F): HA 3.999 3.999 4.222 -0.223 RESID 57 (F): C 177.531 177.531 177.312 0.219 RESID 57 (F): CA 61.493 61.493 61.012 0.481 RESID 57 (F): CB 39.055 39.055 39.179 -0.124 RESID 57 (F): H 8.834 8.834 8.857 -0.023 RESID 58 (K): N 119.344 119.344 119.970 -0.626 RESID 58 (K): HA 3.926 3.926 4.010 -0.084 RESID 58 (K): C 179.141 179.141 178.037 1.104 RESID 58 (K): CA 59.907 59.907 58.899 1.008 RESID 58 (K): CB 32.240 32.240 32.558 -0.318 RESID 58 (K): H 7.857 7.857 7.741 0.116 RESID 59 (E): N 119.706 119.706 119.083 0.623 RESID 59 (E): HA 4.046 4.046 4.105 -0.059 RESID 59 (E): C 180.089 180.089 179.004 1.085 RESID 59 (E): CA 59.400 59.400 59.071 0.329 RESID 59 (E): CB 29.879 29.879 29.466 0.413 RESID 59 (E): H 7.724 7.724 7.831 -0.107 RESID 60 (I): N 119.339 119.339 114.992 4.347 RESID 60 (I): HA 3.663 3.663 3.825 -0.162 RESID 60 (I): C 177.556 177.556 177.200 0.356 RESID 60 (I): CA 65.133 65.133 63.962 1.171 RESID 60 (I): CB 38.449 38.449 37.703 0.746 RESID 60 (I): H 8.378 8.378 8.281 0.097 RESID 61 (N): N 119.914 119.914 117.855 2.059 RESID 61 (N): HA 4.283 4.283 4.325 -0.042 RESID 61 (N): C 177.775 177.775 176.087 1.688 RESID 61 (N): CA 56.606 56.606 55.899 0.707 RESID 61 (N): CB 38.219 38.219 38.278 -0.059 RESID 61 (N): H 8.050 8.050 7.884 0.166 RESID 62 (N): N 119.459 119.459 116.718 2.741 RESID 62 (N): HA 4.280 4.280 4.525 -0.245 RESID 62 (N): C 175.797 175.797 176.849 -1.052 RESID 62 (N): CA 56.604 56.604 56.097 0.507 RESID 62 (N): CB 38.787 38.787 39.041 -0.255 RESID 62 (N): H 8.041 8.041 7.323 0.718 RESID 63 (A): N 119.724 119.724 121.971 -2.247 RESID 63 (A): HA 3.666 3.666 3.939 -0.273 RESID 63 (A): C 178.412 178.412 178.257 0.155 RESID 63 (A): CA 55.469 55.469 54.226 1.243 RESID 63 (A): CB 18.577 18.577 18.198 0.379 RESID 63 (A): H 7.879 7.879 7.648 0.231 RESID 64 (H): N 114.572 114.572 119.822 -5.250 RESID 64 (H): HA 3.516 3.516 4.081 -0.565 RESID 64 (H): CA 60.180 60.180 59.349 0.831 RESID 64 (H): CB 29.842 29.842 29.189 0.653 RESID 64 (H): H 8.006 8.006 7.493 0.513 RESID 65 (A): N 122.304 122.304 119.574 2.730 RESID 65 (A): HA 3.478 3.478 3.859 -0.381 RESID 65 (A): C 179.614 179.614 178.947 0.667 RESID 65 (A): CA 54.927 54.927 53.920 1.007 RESID 65 (A): CB 18.014 18.014 19.483 -1.470 RESID 65 (A): H 7.955 7.955 8.371 -0.416 RESID 66 (I): N 116.608 116.608 118.026 -1.418 RESID 66 (I): HA 3.415 3.415 3.726 -0.311 RESID 66 (I): C 176.810 176.810 177.725 -0.915 RESID 66 (I): CA 63.632 63.632 63.532 0.100 RESID 66 (I): CB 37.688 37.688 36.148 1.540 RESID 66 (I): H 7.409 7.409 7.516 -0.107 RESID 67 (L): N 111.695 111.695 116.929 -5.234 RESID 67 (L): HA 3.654 3.654 3.955 -0.301 RESID 67 (L): C 177.460 177.460 179.249 -1.789 RESID 67 (L): CA 56.522 56.522 57.447 -0.925 RESID 67 (L): CB 41.923 41.923 41.573 0.350 RESID 67 (L): H 7.642 7.642 7.425 0.217 RESID 68 (T): N 103.350 103.350 110.173 -6.823 RESID 68 (T): HA 4.052 4.052 4.265 -0.213 RESID 68 (T): C 173.087 173.087 173.930 -0.843 RESID 68 (T): CA 61.460 61.460 62.573 -1.113 RESID 68 (T): CB 69.003 69.003 69.777 -0.774 RESID 68 (T): H 6.992 6.992 7.605 -0.613 RESID 69 (D): N 125.209 125.209 122.987 2.222 RESID 69 (D): HA 4.691 4.691 4.716 -0.025 RESID 69 (D): C 174.971 174.971 176.174 -1.203 RESID 69 (D): CA 52.764 52.764 53.057 -0.293 RESID 69 (D): CB 42.661 42.661 42.559 0.102 RESID 69 (D): H 7.134 7.134 8.091 -0.957 RESID 70 (A): N 128.317 128.317 130.081 -1.764 RESID 70 (A): HA 3.890 3.890 4.053 -0.163 RESID 70 (A): C 179.960 179.960 179.109 0.851 RESID 70 (A): CA 55.809 55.809 54.763 1.046 RESID 70 (A): CB 18.483 18.483 18.855 -0.372 RESID 70 (A): H 8.750 8.750 8.832 -0.082 RESID 71 (T): N 113.220 113.220 115.299 -2.079 RESID 71 (T): HA 3.966 3.966 4.050 -0.084 RESID 71 (T): C 177.142 177.142 176.696 0.446 RESID 71 (T): CA 66.023 66.023 66.775 -0.752 RESID 71 (T): CB 68.397 68.397 68.688 -0.291 RESID 71 (T): H 7.955 7.955 8.241 -0.286 RESID 72 (K): N 122.037 122.037 121.980 0.057 RESID 72 (K): HA 3.855 3.855 4.187 -0.332 RESID 72 (K): C 178.334 178.334 179.130 -0.796 RESID 72 (K): CA 59.919 59.919 59.002 0.917 RESID 72 (K): CB 32.946 32.946 32.031 0.915 RESID 72 (K): H 8.253 8.253 7.889 0.364 RESID 73 (R): N 120.463 120.463 119.362 1.101 RESID 73 (R): HA 3.639 3.639 4.204 -0.565 RESID 73 (R): C 177.355 177.355 178.907 -1.552 RESID 73 (R): CA 60.655 60.655 58.406 2.249 RESID 73 (R): CB 28.808 28.808 29.667 -0.859 RESID 73 (R): H 9.232 9.232 8.393 0.839 RESID 74 (N): N 114.968 114.968 118.296 -3.328 RESID 74 (N): HA 4.420 4.420 4.595 -0.175 RESID 74 (N): C 177.960 177.960 177.183 0.777 RESID 74 (N): CA 56.604 56.604 55.801 0.803 RESID 74 (N): CB 38.661 38.661 38.411 0.250 RESID 74 (N): H 7.537 7.537 7.756 -0.219 RESID 75 (I): N 118.531 118.531 119.567 -1.036 RESID 75 (I): HA 3.660 3.660 3.874 -0.214 RESID 75 (I): C 177.160 177.160 177.061 0.099 RESID 75 (I): CA 65.134 65.134 62.450 2.684 RESID 75 (I): CB 38.671 38.671 38.106 0.565 RESID 75 (I): H 7.287 7.287 8.036 -0.749 RESID 76 (Y): N 122.674 122.674 121.917 0.757 RESID 76 (Y): HA 3.885 3.885 4.339 -0.454 RESID 76 (Y): C 177.613 177.613 177.027 0.586 RESID 76 (Y): CA 61.717 61.717 60.943 0.774 RESID 76 (Y): CB 39.310 39.310 38.407 0.903 RESID 76 (Y): H 8.933 8.933 8.659 0.274 RESID 77 (D): N 116.921 116.921 116.543 0.378 RESID 77 (D): HA 4.420 4.420 4.246 0.174 RESID 77 (D): C 177.863 177.863 176.846 1.017 RESID 77 (D): CA 56.621 56.621 55.785 0.835 RESID 77 (D): CB 39.726 39.726 41.111 -1.385 RESID 77 (D): H 9.003 9.003 7.774 1.229 RESID 78 (K): N 117.429 117.429 117.084 0.345 RESID 78 (K): HA 3.933 3.933 4.230 -0.297 RESID 78 (K): C 177.446 177.446 177.189 0.257 RESID 78 (K): CA 58.137 58.137 56.064 2.073 RESID 78 (K): CB 33.982 33.982 33.247 0.735 RESID 78 (K): H 7.036 7.036 7.825 -0.789 RESID 79 (Y): N 115.750 115.750 118.291 -2.541 RESID 79 (Y): HA 4.659 4.659 4.621 0.038 RESID 79 (Y): C 175.863 175.863 175.584 0.279 RESID 79 (Y): CA 56.617 56.617 57.107 -0.490 RESID 79 (Y): CB 42.109 42.109 40.150 1.959 RESID 79 (Y): H 8.381 8.381 8.376 0.005 RESID 80 (G): N 110.036 110.036 109.155 0.881 RESID 80 (G): C 174.776 174.776 175.704 -0.928 RESID 80 (G): CA 45.309 45.309 45.355 -0.046 RESID 80 (G): H 8.256 8.256 8.567 -0.311 RESID 81 (S): N 123.218 123.218 115.887 7.331 RESID 81 (S): HA 4.238 4.238 4.575 -0.337 RESID 81 (S): C 178.239 178.239 176.671 1.568 RESID 81 (S): CA 65.413 65.413 61.731 3.682 RESID 81 (S): CB 63.134 63.134 63.157 -0.023 RESID 81 (S): H 9.624 9.624 8.517 1.107 RESID 82 (L): N 123.646 123.646 121.009 2.637 RESID 82 (L): HA 4.237 4.237 4.178 0.059 RESID 82 (L): C 178.015 178.015 178.539 -0.524 RESID 82 (L): CA 58.128 58.128 58.359 -0.231 RESID 82 (L): CB 41.623 41.623 41.392 0.231 RESID 82 (L): H 9.236 9.236 8.114 1.122 RESID 83 (G): N 105.974 105.974 106.264 -0.290 RESID 83 (G): C 174.858 174.858 176.473 -1.615 RESID 83 (G): CA 47.774 47.774 47.266 0.508 RESID 83 (G): H 7.515 7.515 8.431 -0.915 RESID 84 (L): N 119.433 119.433 122.594 -3.161 RESID 84 (L): HA 4.069 4.069 4.162 -0.093 RESID 84 (L): C 179.079 179.079 178.524 0.555 RESID 84 (L): CA 57.585 57.585 57.211 0.374 RESID 84 (L): CB 41.471 41.471 41.958 -0.487 RESID 84 (L): H 7.778 7.778 7.847 -0.069 RESID 85 (Y): N 121.542 121.542 120.367 1.175 RESID 85 (Y): HA 4.232 4.232 4.117 0.115 RESID 85 (Y): C 177.459 177.459 176.994 0.465 RESID 85 (Y): CA 61.132 61.132 61.204 -0.072 RESID 85 (Y): CB 38.557 38.557 38.188 0.369 RESID 85 (Y): H 7.896 7.896 8.480 -0.584 RESID 86 (V): N 120.172 120.172 117.606 2.566 RESID 86 (V): HA 3.227 3.227 3.563 -0.336 RESID 86 (V): C 178.004 178.004 177.060 0.944 RESID 86 (V): CA 66.465 66.465 63.425 3.040 RESID 86 (V): CB 31.405 31.405 32.101 -0.696 RESID 86 (V): H 8.490 8.490 7.653 0.837 RESID 87 (A): N 121.524 121.524 122.961 -1.437 RESID 87 (A): HA 3.691 3.691 4.348 -0.657 RESID 87 (A): C 179.885 179.885 178.927 0.958 RESID 87 (A): CA 54.528 54.528 54.765 -0.237 RESID 87 (A): CB 18.190 18.190 19.057 -0.867 RESID 87 (A): H 8.338 8.338 8.219 0.119 RESID 88 (E): N 117.850 117.850 118.287 -0.437 RESID 88 (E): HA 3.859 3.859 4.031 -0.172 RESID 88 (E): C 178.059 178.059 178.724 -0.665 RESID 88 (E): CA 58.750 58.750 58.837 -0.087 RESID 88 (E): CB 29.509 29.509 29.170 0.339 RESID 88 (E): H 7.794 7.794 8.512 -0.718 RESID 89 (Q): N 116.020 116.020 117.701 -1.681 RESID 89 (Q): HA 3.661 3.661 3.953 -0.292 RESID 89 (Q): C 177.587 177.587 177.332 0.255 RESID 89 (Q): CA 57.104 57.104 57.942 -0.838 RESID 89 (Q): CB 28.684 28.684 28.762 -0.078 RESID 89 (Q): H 7.708 7.708 7.562 0.146 RESID 90 (F): N 114.406 114.406 115.651 -1.245 RESID 90 (F): HA 4.703 4.703 4.615 0.088 RESID 90 (F): C 176.259 176.259 175.548 0.711 RESID 90 (F): CA 57.368 57.368 59.066 -1.698 RESID 90 (F): CB 40.165 40.165 41.136 -0.971 RESID 90 (F): H 8.227 8.227 8.013 0.214 RESID 91 (G): N 111.190 111.190 107.646 3.544 RESID 91 (G): C 175.285 175.285 173.847 1.438 RESID 91 (G): CA 45.021 45.021 44.768 0.253 RESID 91 (G): H 7.630 7.630 7.562 0.068 RESID 92 (E): N 123.544 123.544 124.440 -0.896 RESID 92 (E): HA 3.807 3.807 4.183 -0.376 RESID 92 (E): C 177.916 177.916 177.319 0.597 RESID 92 (E): CA 59.398 59.398 59.187 0.211 RESID 92 (E): CB 29.534 29.534 29.991 -0.457 RESID 92 (E): H 8.799 8.799 8.962 -0.163 RESID 93 (E): N 118.412 118.412 116.028 2.384 RESID 93 (E): HA 4.185 4.185 4.104 0.081 RESID 93 (E): C 176.779 176.779 177.360 -0.581 RESID 93 (E): CA 57.821 57.821 58.516 -0.695 RESID 93 (E): CB 28.796 28.796 29.147 -0.351 RESID 93 (E): H 9.413 9.413 8.686 0.727 RESID 94 (N): N 116.594 116.594 115.801 0.793 RESID 94 (N): HA 4.915 4.915 4.758 0.157 RESID 94 (N): C 175.691 175.691 177.134 -1.443 RESID 94 (N): CA 53.301 53.301 54.935 -1.634 RESID 94 (N): CB 39.786 39.786 39.640 0.146 RESID 94 (N): H 7.826 7.826 7.843 -0.017 RESID 95 (V): N 120.021 120.021 115.679 4.342 RESID 95 (V): HA 3.681 3.681 4.278 -0.597 RESID 95 (V): C 176.290 176.290 177.491 -1.201 RESID 95 (V): CA 65.581 65.581 64.976 0.605 RESID 95 (V): CB 32.012 32.012 32.173 -0.161 RESID 95 (V): H 7.375 7.375 8.137 -0.762 RESID 96 (N): N 116.386 116.386 118.167 -1.781 RESID 96 (N): HA 4.437 4.437 4.572 -0.135 RESID 96 (N): C 176.755 176.755 176.775 -0.020 RESID 96 (N): CA 55.782 55.782 56.538 -0.756 RESID 96 (N): CB 38.094 38.094 38.222 -0.128 RESID 96 (N): H 8.336 8.336 7.893 0.443 RESID 97 (T): N 111.167 111.167 111.898 -0.731 RESID 97 (T): HA 3.978 3.978 4.224 -0.246 RESID 97 (T): C 174.623 174.623 174.893 -0.270 RESID 97 (T): CA 63.526 63.526 64.074 -0.548 RESID 97 (T): CB 69.072 69.072 68.974 0.098 RESID 97 (T): H 7.561 7.561 7.819 -0.258 RESID 98 (Y): N 120.595 120.595 119.409 1.186 RESID 98 (Y): HA 3.959 3.959 4.493 -0.534 RESID 98 (Y): C 175.446 175.446 175.308 0.138 RESID 98 (Y): CA 59.747 59.747 59.042 0.705 RESID 98 (Y): CB 39.033 39.033 40.017 -0.984 RESID 98 (Y): H 7.493 7.493 7.977 -0.484 RESID 99 (F): N 117.597 117.597 117.901 -0.304 RESID 99 (F): HA 4.467 4.467 4.295 0.172 RESID 99 (F): C 174.617 174.617 174.861 -0.244 RESID 99 (F): CA 58.158 58.158 57.726 0.432 RESID 99 (F): CB 40.378 40.378 40.006 0.372 RESID 99 (F): H 7.391 7.391 8.187 -0.796 N HA C CA CB H RESID 2 (A): 1.851 -0.139 -0.285 0.544 -0.410 0.276 RESID 3 (D): -0.875 -0.028 -0.167 0.094 -1.243 -0.124 RESID 4 (Q): 0.835 0.079 -1.429 -1.770 0.552 -0.281 RESID 5 (R): 1.574 0.023 0.264 -1.193 0.173 0.086 RESID 6 (Q): 5.344 0.062 0.203 -0.378 1.444 -0.451 RESID 7 (R): -0.411 0.085 -0.372 -1.518 0.840 -0.535 RESID 8 (S): 1.543 -0.032 -0.743 -1.543 2.514 0.605 RESID 12 (S): -2.797 -0.371 -0.006 0.170 0.306 -0.370 RESID 13 (G): 7.091 ----- -2.472 0.463 ----- 2.205 RESID 14 (E): -4.766 0.220 1.729 -1.496 4.699 0.090 RESID 15 (S): 7.424 -0.366 2.080 6.186 -1.489 2.261 RESID 16 (L): 0.685 -0.026 0.452 -0.828 -0.355 1.403 RESID 17 (Y): 0.441 -0.877 1.198 2.691 -0.029 -1.547 RESID 18 (H): -1.216 0.496 ----- -0.457 -2.316 0.763 RESID 19 (V): 3.069 -0.097 -0.957 -0.006 -0.705 -0.014 RESID 20 (L): 2.990 -0.335 -1.060 -0.615 0.267 -0.692 RESID 21 (G): 1.229 ----- 0.365 0.749 ----- 0.224 RESID 22 (L): -1.372 -0.169 0.582 -0.694 0.570 0.089 RESID 23 (D): -1.661 -0.118 -0.556 -1.737 1.185 -0.581 RESID 24 (K): -2.577 -1.644 0.287 -0.601 2.511 -0.552 RESID 25 (N): -2.735 -0.280 -0.145 -1.266 -1.452 -0.671 RESID 26 (A): 0.103 -0.094 1.260 1.433 0.732 -0.142 RESID 27 (T): 3.804 0.199 0.420 -0.454 0.646 0.921 RESID 28 (S): -0.391 -0.184 0.448 1.557 -0.465 0.200 RESID 29 (D): -1.876 -0.017 0.196 -0.282 0.134 -0.055 RESID 30 (D): 1.192 -0.200 0.625 0.507 -0.365 0.174 RESID 31 (I): 1.791 -0.147 -0.885 0.474 1.370 -0.169 RESID 32 (K): 1.878 -0.149 -0.274 2.018 0.745 0.549 RESID 33 (K): -0.814 -0.283 0.433 1.633 1.158 0.923 RESID 34 (S): 0.125 0.081 1.447 0.551 0.169 -0.157 RESID 35 (Y): -1.522 -0.471 -1.783 0.865 -0.082 1.019 RESID 36 (R): -2.338 0.064 0.542 -0.341 -0.280 -0.264 RESID 37 (K): -0.848 -0.057 0.801 0.555 0.827 -0.440 RESID 38 (L): 1.429 -0.454 0.633 1.042 0.677 1.120 RESID 39 (A): -0.754 -0.121 -0.731 0.341 -1.304 0.851 RESID 40 (L): -1.236 -0.120 0.844 0.597 1.760 -0.895 RESID 41 (K): 2.626 -0.330 1.111 1.427 1.453 -0.867 RESID 42 (Y): -3.558 -0.114 -1.758 -0.669 -0.745 -0.082 RESID 43 (H): -1.262 -0.745 ----- 2.466 -0.260 -0.021 RESID 44 (P): ----- -0.338 1.584 0.466 -0.404 ----- RESID 45 (D): 4.782 0.054 0.408 0.296 -0.436 2.417 RESID 46 (K): -0.488 0.064 -1.299 -2.175 -0.653 -0.248 RESID 47 (N): -0.587 -0.045 -1.524 0.541 2.027 -0.294 RESID 48 (P): ----- -0.114 -0.082 0.248 -0.685 ----- RESID 49 (D): -0.112 0.096 -0.242 -0.694 -0.007 0.003 RESID 50 (N): -2.930 0.100 -0.074 -0.629 0.659 -0.494 RESID 51 (P): ----- 0.004 0.079 0.405 -0.267 ----- RESID 52 (E): -0.785 0.119 0.085 -0.179 0.224 -0.252 RESID 53 (A): 0.362 -0.242 -0.607 -0.038 -0.419 -0.678 RESID 54 (A): -1.774 0.151 1.492 -0.256 -0.438 -0.060 RESID 55 (D): 2.210 -0.002 0.346 -0.058 -0.509 0.340 RESID 56 (K): 1.448 -0.015 0.008 -0.403 -0.909 -0.366 RESID 57 (F): 0.342 -0.223 0.219 0.481 -0.124 -0.023 RESID 58 (K): -0.626 -0.084 1.104 1.008 -0.318 0.116 RESID 59 (E): 0.623 -0.059 1.085 0.329 0.413 -0.107 RESID 60 (I): 4.347 -0.162 0.356 1.171 0.746 0.097 RESID 61 (N): 2.059 -0.042 1.688 0.707 -0.059 0.166 RESID 62 (N): 2.741 -0.245 -1.052 0.507 -0.255 0.718 RESID 63 (A): -2.247 -0.273 0.155 1.243 0.379 0.231 RESID 64 (H): -5.250 -0.565 ----- 0.831 0.653 0.513 RESID 65 (A): 2.730 -0.381 0.667 1.007 -1.470 -0.416 RESID 66 (I): -1.418 -0.311 -0.915 0.100 1.540 -0.107 RESID 67 (L): -5.234 -0.301 -1.789 -0.925 0.350 0.217 RESID 68 (T): -6.823 -0.213 -0.843 -1.113 -0.774 -0.613 RESID 69 (D): 2.222 -0.025 -1.203 -0.293 0.102 -0.957 RESID 70 (A): -1.764 -0.163 0.851 1.046 -0.372 -0.082 RESID 71 (T): -2.079 -0.084 0.446 -0.752 -0.291 -0.286 RESID 72 (K): 0.057 -0.332 -0.796 0.917 0.915 0.364 RESID 73 (R): 1.101 -0.565 -1.552 2.249 -0.859 0.839 RESID 74 (N): -3.328 -0.175 0.777 0.803 0.250 -0.219 RESID 75 (I): -1.036 -0.214 0.099 2.684 0.565 -0.749 RESID 76 (Y): 0.757 -0.454 0.586 0.774 0.903 0.274 RESID 77 (D): 0.378 0.174 1.017 0.835 -1.385 1.229 RESID 78 (K): 0.345 -0.297 0.257 2.073 0.735 -0.789 RESID 79 (Y): -2.541 0.038 0.279 -0.490 1.959 0.005 RESID 80 (G): 0.881 ----- -0.928 -0.046 ----- -0.311 RESID 81 (S): 7.331 -0.337 1.568 3.682 -0.023 1.107 RESID 82 (L): 2.637 0.059 -0.524 -0.231 0.231 1.122 RESID 83 (G): -0.290 ----- -1.615 0.508 ----- -0.915 RESID 84 (L): -3.161 -0.093 0.555 0.374 -0.487 -0.069 RESID 85 (Y): 1.175 0.115 0.465 -0.072 0.369 -0.584 RESID 86 (V): 2.566 -0.336 0.944 3.040 -0.696 0.837 RESID 87 (A): -1.437 -0.657 0.958 -0.237 -0.867 0.119 RESID 88 (E): -0.437 -0.172 -0.665 -0.087 0.339 -0.718 RESID 89 (Q): -1.681 -0.292 0.255 -0.838 -0.078 0.146 RESID 90 (F): -1.245 0.088 0.711 -1.698 -0.971 0.214 RESID 91 (G): 3.544 ----- 1.438 0.253 ----- 0.068 RESID 92 (E): -0.896 -0.376 0.597 0.211 -0.457 -0.163 RESID 93 (E): 2.384 0.081 -0.581 -0.695 -0.351 0.727 RESID 94 (N): 0.793 0.157 -1.443 -1.634 0.146 -0.017 RESID 95 (V): 4.342 -0.597 -1.201 0.605 -0.161 -0.762 RESID 96 (N): -1.781 -0.135 -0.020 -0.756 -0.128 0.443 RESID 97 (T): -0.731 -0.246 -0.270 -0.548 0.098 -0.258 RESID 98 (Y): 1.186 -0.534 0.138 0.705 -0.984 -0.484 RESID 99 (F): -0.304 0.172 -0.244 0.432 0.372 -0.796 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 92 Average Difference: -0.178 +/- 2.624 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 101 Average Difference: 0.171 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 93 Average Difference: -0.008 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 96 Average Difference: -0.284 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 91 Average Difference: -0.112 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 92 Average Difference: -0.058 +/- 0.702 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 3.985 0.045 RESID 1 (M): C 172.238 172.238 175.054 -2.816 RESID 1 (M): CA 55.003 55.003 57.092 -2.089 RESID 1 (M): CB 32.969 32.969 31.397 1.572 RESID 2 (A): N 126.897 126.897 123.000 3.897 RESID 2 (A): HA 4.299 4.299 4.409 -0.110 RESID 2 (A): C 176.894 176.894 176.344 0.550 RESID 2 (A): CA 52.535 52.535 51.571 0.964 RESID 2 (A): CB 19.138 19.138 19.635 -0.497 RESID 2 (A): H 8.666 8.666 7.774 0.892 RESID 3 (D): N 120.071 120.071 118.585 1.486 RESID 3 (D): HA 4.468 4.468 4.464 0.004 RESID 3 (D): C 176.349 176.349 176.730 -0.381 RESID 3 (D): CA 54.251 54.251 55.059 -0.808 RESID 3 (D): CB 41.147 41.147 41.810 -0.663 RESID 3 (D): H 8.330 8.330 8.336 -0.006 RESID 4 (Q): N 120.940 120.940 122.721 -1.781 RESID 4 (Q): HA 4.230 4.230 4.358 -0.128 RESID 4 (Q): C 176.109 176.109 176.604 -0.495 RESID 4 (Q): CA 56.053 56.053 56.693 -0.640 RESID 4 (Q): CB 29.217 29.217 29.145 0.072 RESID 4 (Q): H 8.341 8.341 8.627 -0.286 RESID 5 (R): N 121.419 121.419 119.572 1.847 RESID 5 (R): HA 4.199 4.199 4.265 -0.066 RESID 5 (R): C 176.414 176.414 176.712 -0.298 RESID 5 (R): CA 56.460 56.460 57.738 -1.278 RESID 5 (R): CB 30.536 30.536 30.863 -0.327 RESID 5 (R): H 8.298 8.298 8.591 -0.293 RESID 6 (Q): N 120.823 120.823 117.335 3.488 RESID 6 (Q): HA 4.142 4.142 4.763 -0.621 RESID 6 (Q): C 175.835 175.835 175.907 -0.072 RESID 6 (Q): CA 56.027 56.027 54.384 1.643 RESID 6 (Q): CB 28.991 28.991 30.433 -1.442 RESID 6 (Q): H 8.288 8.288 8.063 0.225 RESID 7 (R): N 121.497 121.497 117.633 3.864 RESID 7 (R): HA 4.239 4.239 4.509 -0.270 RESID 7 (R): C 176.109 176.109 176.751 -0.642 RESID 7 (R): CA 56.075 56.075 57.298 -1.223 RESID 7 (R): CB 30.913 30.913 30.395 0.518 RESID 7 (R): H 8.127 8.127 8.810 -0.683 RESID 8 (S): N 117.424 117.424 113.779 3.645 RESID 8 (S): HA 4.457 4.457 4.297 0.160 RESID 8 (S): C 173.743 173.743 173.666 0.077 RESID 8 (S): CA 57.277 57.277 58.702 -1.425 RESID 8 (S): CB 65.869 65.869 63.329 2.540 RESID 8 (S): H 8.701 8.701 8.072 0.629 RESID 12 (S): N 118.043 118.043 118.957 -0.914 RESID 12 (S): HA 4.415 4.415 4.816 -0.401 RESID 12 (S): C 175.451 175.451 175.378 0.073 RESID 12 (S): CA 58.897 58.897 57.640 1.257 RESID 12 (S): CB 65.004 65.004 63.922 1.082 RESID 12 (S): H 8.114 8.114 8.224 -0.110 RESID 13 (G): N 119.209 119.209 109.890 9.319 RESID 13 (G): C 173.208 173.208 175.072 -1.864 RESID 13 (G): CA 47.220 47.220 45.497 1.723 RESID 13 (G): H 11.145 11.145 8.815 2.330 RESID 14 (E): N 114.736 114.736 118.214 -3.478 RESID 14 (E): HA 4.706 4.706 4.444 0.262 RESID 14 (E): C 179.762 179.762 176.378 3.384 RESID 14 (E): CA 56.887 56.887 57.119 -0.232 RESID 14 (E): CB 33.808 33.808 29.056 4.752 RESID 14 (E): H 8.819 8.819 8.426 0.393 RESID 15 (S): N 121.815 121.815 115.718 6.097 RESID 15 (S): HA 3.996 3.996 4.189 -0.193 RESID 15 (S): C 177.835 177.835 175.196 2.639 RESID 15 (S): CA 64.134 64.134 58.955 5.179 RESID 15 (S): CB 61.933 61.933 63.284 -1.351 RESID 15 (S): H 9.877 9.877 7.442 2.435 RESID 16 (L): N 122.781 122.781 122.148 0.633 RESID 16 (L): HA 3.918 3.918 3.882 0.036 RESID 16 (L): C 178.520 178.520 178.097 0.423 RESID 16 (L): CA 57.487 57.487 58.404 -0.917 RESID 16 (L): CB 41.022 41.022 41.416 -0.394 RESID 16 (L): H 9.039 9.039 7.276 1.763 RESID 17 (Y): N 113.879 113.879 111.402 2.477 RESID 17 (Y): HA 3.692 3.692 4.669 -0.977 RESID 17 (Y): C 179.459 179.459 177.417 2.042 RESID 17 (Y): CA 62.280 62.280 58.651 3.628 RESID 17 (Y): CB 37.124 37.124 37.275 -0.151 RESID 17 (Y): H 6.659 6.659 7.720 -1.061 RESID 18 (H): N 117.389 117.389 118.419 -1.030 RESID 18 (H): HA 4.602 4.602 4.402 0.200 RESID 18 (H): CA 58.136 58.136 58.531 -0.395 RESID 18 (H): CB 28.081 28.081 31.189 -3.108 RESID 18 (H): H 7.925 7.925 7.282 0.643 RESID 19 (V): N 121.341 121.341 117.656 3.685 RESID 19 (V): HA 3.707 3.707 3.801 -0.094 RESID 19 (V): C 176.333 176.333 176.691 -0.358 RESID 19 (V): CA 65.840 65.840 66.241 -0.401 RESID 19 (V): CB 31.422 31.422 32.098 -0.676 RESID 19 (V): H 7.872 7.872 8.240 -0.368 RESID 20 (L): N 114.766 114.766 110.019 4.747 RESID 20 (L): HA 4.329 4.329 4.663 -0.334 RESID 20 (L): C 176.081 176.081 176.592 -0.511 RESID 20 (L): CA 53.508 53.508 53.950 -0.442 RESID 20 (L): CB 42.723 42.723 42.640 0.083 RESID 20 (L): H 6.604 6.604 7.213 -0.609 RESID 21 (G): N 109.076 109.076 108.022 1.054 RESID 21 (G): C 174.358 174.358 174.090 0.268 RESID 21 (G): CA 46.360 46.360 45.443 0.917 RESID 21 (G): H 7.941 7.941 7.694 0.247 RESID 22 (L): N 119.508 119.508 120.783 -1.275 RESID 22 (L): HA 4.743 4.743 4.727 0.016 RESID 22 (L): C 174.915 174.915 174.208 0.707 RESID 22 (L): CA 52.887 52.887 54.069 -1.182 RESID 22 (L): CB 46.070 46.070 45.543 0.527 RESID 22 (L): H 7.821 7.821 7.513 0.308 RESID 23 (D): N 118.798 118.798 120.547 -1.749 RESID 23 (D): HA 4.662 4.662 4.770 -0.108 RESID 23 (D): C 175.124 175.124 175.695 -0.571 RESID 23 (D): CA 52.211 52.211 54.006 -1.795 RESID 23 (D): CB 43.333 43.333 42.187 1.146 RESID 23 (D): H 8.015 8.015 8.590 -0.575 RESID 24 (K): N 116.031 116.031 118.525 -2.494 RESID 24 (K): HA 2.198 2.198 3.832 -1.634 RESID 24 (K): C 175.965 175.965 175.696 0.269 RESID 24 (K): CA 57.408 57.408 58.036 -0.628 RESID 24 (K): CB 32.423 32.423 29.965 2.458 RESID 24 (K): H 7.852 7.852 8.396 -0.544 RESID 25 (N): N 114.282 114.282 116.803 -2.521 RESID 25 (N): HA 4.447 4.447 4.643 -0.196 RESID 25 (N): C 175.173 175.173 175.322 -0.149 RESID 25 (N): CA 52.944 52.944 53.248 -0.304 RESID 25 (N): CB 37.763 37.763 39.232 -1.469 RESID 25 (N): H 7.591 7.591 8.219 -0.628 RESID 26 (A): N 122.946 122.946 122.022 0.924 RESID 26 (A): HA 4.359 4.359 4.417 -0.058 RESID 26 (A): C 177.963 177.963 176.865 1.098 RESID 26 (A): CA 52.934 52.934 51.622 1.312 RESID 26 (A): CB 20.958 20.958 20.318 0.640 RESID 26 (A): H 7.565 7.565 7.536 0.029 RESID 27 (T): N 112.986 112.986 110.543 2.443 RESID 27 (T): HA 4.588 4.588 4.366 0.222 RESID 27 (T): C 176.027 176.027 175.870 0.157 RESID 27 (T): CA 60.422 60.422 60.571 -0.149 RESID 27 (T): CB 71.773 71.773 70.301 1.472 RESID 27 (T): H 9.054 9.054 8.353 0.701 RESID 28 (S): N 115.865 115.865 115.933 -0.068 RESID 28 (S): HA 3.914 3.914 4.154 -0.240 RESID 28 (S): C 176.652 176.652 175.986 0.666 RESID 28 (S): CA 62.453 62.453 60.696 1.757 RESID 28 (S): CB 62.412 62.412 62.809 -0.397 RESID 28 (S): H 9.070 9.070 8.819 0.251 RESID 29 (D): N 120.040 120.040 121.865 -1.825 RESID 29 (D): HA 4.409 4.409 4.479 -0.070 RESID 29 (D): C 178.081 178.081 177.582 0.499 RESID 29 (D): CA 57.769 57.769 57.280 0.489 RESID 29 (D): CB 40.973 40.973 41.223 -0.250 RESID 29 (D): H 8.135 8.135 8.018 0.117 RESID 30 (D): N 120.930 120.930 120.245 0.685 RESID 30 (D): HA 4.361 4.361 4.529 -0.168 RESID 30 (D): C 179.367 179.367 179.030 0.337 RESID 30 (D): CA 57.678 57.678 57.449 0.229 RESID 30 (D): CB 40.986 40.986 41.146 -0.160 RESID 30 (D): H 7.831 7.831 7.531 0.300 RESID 31 (I): N 121.829 121.829 119.841 1.988 RESID 31 (I): HA 3.505 3.505 3.668 -0.163 RESID 31 (I): C 177.197 177.197 178.089 -0.892 RESID 31 (I): CA 65.566 65.566 65.036 0.530 RESID 31 (I): CB 38.370 38.370 36.969 1.401 RESID 31 (I): H 8.155 8.155 8.160 -0.005 RESID 32 (K): N 119.499 119.499 118.723 0.776 RESID 32 (K): HA 4.061 4.061 4.308 -0.247 RESID 32 (K): C 178.954 178.954 179.564 -0.610 RESID 32 (K): CA 60.749 60.749 58.389 2.360 RESID 32 (K): CB 32.657 32.657 32.078 0.579 RESID 32 (K): H 8.134 8.134 7.575 0.559 RESID 33 (K): N 118.935 118.935 120.304 -1.369 RESID 33 (K): HA 3.958 3.958 4.069 -0.111 RESID 33 (K): C 179.631 179.631 179.111 0.520 RESID 33 (K): CA 60.008 60.008 58.867 1.141 RESID 33 (K): CB 32.760 32.760 31.733 1.027 RESID 33 (K): H 8.327 8.327 8.083 0.244 RESID 34 (S): N 115.063 115.063 114.669 0.394 RESID 34 (S): HA 4.251 4.251 4.171 0.080 RESID 34 (S): C 176.422 176.422 176.171 0.251 RESID 34 (S): CA 61.804 61.804 61.652 0.152 RESID 34 (S): CB 63.023 63.023 62.922 0.101 RESID 34 (S): H 8.188 8.188 8.590 -0.402 RESID 35 (Y): N 119.277 119.277 121.702 -2.425 RESID 35 (Y): HA 3.881 3.881 4.339 -0.458 RESID 35 (Y): C 175.618 175.618 177.532 -1.914 RESID 35 (Y): CA 61.769 61.769 60.503 1.266 RESID 35 (Y): CB 38.836 38.836 38.481 0.355 RESID 35 (Y): H 8.477 8.477 7.382 1.095 RESID 36 (R): N 116.689 116.689 119.115 -2.426 RESID 36 (R): HA 3.441 3.441 3.398 0.043 RESID 36 (R): C 178.782 178.782 178.304 0.478 RESID 36 (R): CA 59.563 59.563 59.742 -0.179 RESID 36 (R): CB 29.868 29.868 30.155 -0.287 RESID 36 (R): H 7.958 7.958 8.180 -0.222 RESID 37 (K): N 116.988 116.988 116.711 0.277 RESID 37 (K): HA 3.960 3.960 3.985 -0.025 RESID 37 (K): C 179.533 179.533 177.627 1.906 RESID 37 (K): CA 59.394 59.394 58.649 0.745 RESID 37 (K): CB 32.756 32.756 31.928 0.828 RESID 37 (K): H 7.326 7.326 8.179 -0.853 RESID 38 (L): N 120.813 120.813 118.435 2.378 RESID 38 (L): HA 4.018 4.018 4.511 -0.493 RESID 38 (L): C 178.418 178.418 178.479 -0.061 RESID 38 (L): CA 57.415 57.415 56.174 1.241 RESID 38 (L): CB 42.325 42.325 42.819 -0.494 RESID 38 (L): H 8.283 8.283 7.420 0.863 RESID 39 (A): N 122.663 122.663 123.096 -0.433 RESID 39 (A): HA 3.888 3.888 4.137 -0.249 RESID 39 (A): C 179.307 179.307 179.866 -0.559 RESID 39 (A): CA 55.369 55.369 55.523 -0.154 RESID 39 (A): CB 16.964 16.964 18.341 -1.377 RESID 39 (A): H 9.004 9.004 8.162 0.842 RESID 40 (L): N 114.589 114.589 113.551 1.038 RESID 40 (L): HA 4.019 4.019 4.454 -0.435 RESID 40 (L): C 178.908 178.908 177.977 0.931 RESID 40 (L): CA 57.302 57.302 56.388 0.914 RESID 40 (L): CB 41.988 41.988 40.909 1.079 RESID 40 (L): H 6.909 6.909 7.626 -0.717 RESID 41 (K): N 118.184 118.184 118.943 -0.759 RESID 41 (K): HA 3.827 3.827 4.110 -0.283 RESID 41 (K): C 178.253 178.253 177.161 1.092 RESID 41 (K): CA 58.743 58.743 57.968 0.775 RESID 41 (K): CB 32.937 32.937 33.115 -0.178 RESID 41 (K): H 7.172 7.172 7.455 -0.283 RESID 42 (Y): N 113.982 113.982 116.264 -2.282 RESID 42 (Y): HA 4.480 4.480 4.611 -0.131 RESID 42 (Y): C 173.188 173.188 175.363 -2.175 RESID 42 (Y): CA 58.062 58.062 58.526 -0.464 RESID 42 (Y): CB 38.451 38.451 39.867 -1.416 RESID 42 (Y): H 7.749 7.749 8.179 -0.430 RESID 43 (H): N 120.738 120.738 121.994 -1.256 RESID 43 (H): HA 3.554 3.554 4.202 -0.648 RESID 43 (H): CA 56.601 56.601 54.716 1.885 RESID 43 (H): CB 30.944 30.944 31.201 -0.257 RESID 43 (H): H 7.181 7.181 7.698 -0.517 RESID 44 (P): HA 4.000 4.000 4.380 -0.380 RESID 44 (P): C 178.984 178.984 177.751 1.233 RESID 44 (P): CA 65.455 65.455 64.990 0.465 RESID 44 (P): CB 31.558 31.558 32.214 -0.655 RESID 45 (D): N 121.038 121.038 117.458 3.580 RESID 45 (D): HA 4.347 4.347 4.427 -0.080 RESID 45 (D): C 177.804 177.804 177.561 0.243 RESID 45 (D): CA 56.514 56.514 56.349 0.165 RESID 45 (D): CB 40.045 40.045 40.710 -0.665 RESID 45 (D): H 10.495 10.495 8.682 1.813 RESID 46 (K): N 116.137 116.137 116.207 -0.070 RESID 46 (K): HA 4.339 4.339 4.313 0.026 RESID 46 (K): C 175.542 175.542 176.684 -1.142 RESID 46 (K): CA 54.818 54.818 56.635 -1.817 RESID 46 (K): CB 33.138 33.138 33.907 -0.769 RESID 46 (K): H 7.495 7.495 7.895 -0.400 RESID 47 (N): N 117.774 117.774 118.523 -0.749 RESID 47 (N): HA 5.123 5.123 5.178 -0.055 RESID 47 (N): C 171.456 171.456 172.952 -1.496 RESID 47 (N): CA 51.543 51.543 51.139 0.404 RESID 47 (N): CB 41.347 41.347 39.448 1.899 RESID 47 (N): H 7.472 7.472 7.764 -0.292 RESID 48 (P): HA 4.351 4.351 4.530 -0.179 RESID 48 (P): C 177.232 177.232 177.333 -0.101 RESID 48 (P): CA 64.044 64.044 63.778 0.266 RESID 48 (P): CB 31.559 31.559 32.277 -0.718 RESID 49 (D): N 117.650 117.650 117.850 -0.200 RESID 49 (D): HA 4.381 4.381 4.309 0.072 RESID 49 (D): C 174.704 174.704 174.923 -0.219 RESID 49 (D): CA 54.508 54.508 55.156 -0.648 RESID 49 (D): CB 40.304 40.304 40.347 -0.043 RESID 49 (D): H 8.648 8.648 8.672 -0.024 RESID 50 (N): N 114.697 114.697 117.619 -2.922 RESID 50 (N): HA 5.178 5.178 5.092 0.086 RESID 50 (N): C 173.754 173.754 173.715 0.039 RESID 50 (N): CA 50.185 50.185 50.983 -0.798 RESID 50 (N): CB 39.524 39.524 38.912 0.612 RESID 50 (N): H 7.358 7.358 7.879 -0.521 RESID 51 (P): HA 4.356 4.356 4.398 -0.042 RESID 51 (P): C 178.252 178.252 178.067 0.185 RESID 51 (P): CA 64.656 64.656 64.129 0.527 RESID 51 (P): CB 32.069 32.069 32.454 -0.385 RESID 52 (E): N 118.533 118.533 119.230 -0.697 RESID 52 (E): HA 4.184 4.184 4.072 0.112 RESID 52 (E): C 178.703 178.703 178.570 0.133 RESID 52 (E): CA 58.865 58.865 58.871 -0.006 RESID 52 (E): CB 29.198 29.198 29.035 0.163 RESID 52 (E): H 8.047 8.047 8.271 -0.224 RESID 53 (A): N 122.127 122.127 121.708 0.419 RESID 53 (A): HA 3.968 3.968 4.288 -0.321 RESID 53 (A): C 178.536 178.536 179.388 -0.852 RESID 53 (A): CA 54.971 54.971 55.003 -0.032 RESID 53 (A): CB 17.817 17.817 18.174 -0.357 RESID 53 (A): H 7.611 7.611 8.294 -0.683 RESID 54 (A): N 119.528 119.528 120.560 -1.032 RESID 54 (A): HA 4.220 4.220 4.014 0.206 RESID 54 (A): C 180.836 180.836 179.379 1.457 RESID 54 (A): CA 55.152 55.152 55.173 -0.021 RESID 54 (A): CB 17.860 17.860 18.394 -0.534 RESID 54 (A): H 7.687 7.687 7.773 -0.086 RESID 55 (D): N 120.085 120.085 118.216 1.869 RESID 55 (D): HA 4.410 4.410 4.407 0.003 RESID 55 (D): C 178.919 178.919 178.477 0.442 RESID 55 (D): CA 57.365 57.365 57.214 0.151 RESID 55 (D): CB 40.282 40.282 40.886 -0.604 RESID 55 (D): H 7.984 7.984 7.749 0.235 RESID 56 (K): N 120.921 120.921 119.439 1.482 RESID 56 (K): HA 3.903 3.903 3.863 0.040 RESID 56 (K): C 178.810 178.810 178.749 0.061 RESID 56 (K): CA 58.376 58.376 58.683 -0.307 RESID 56 (K): CB 30.911 30.911 31.680 -0.769 RESID 56 (K): H 7.774 7.774 7.961 -0.187 RESID 57 (F): N 120.024 120.024 119.940 0.084 RESID 57 (F): HA 3.999 3.999 4.174 -0.175 RESID 57 (F): C 177.531 177.531 177.132 0.399 RESID 57 (F): CA 61.493 61.493 60.970 0.523 RESID 57 (F): CB 39.055 39.055 39.043 0.012 RESID 57 (F): H 8.834 8.834 8.846 -0.012 RESID 58 (K): N 119.344 119.344 120.303 -0.959 RESID 58 (K): HA 3.926 3.926 3.973 -0.047 RESID 58 (K): C 179.141 179.141 178.051 1.090 RESID 58 (K): CA 59.907 59.907 59.119 0.788 RESID 58 (K): CB 32.240 32.240 32.438 -0.198 RESID 58 (K): H 7.857 7.857 7.700 0.157 RESID 59 (E): N 119.706 119.706 119.387 0.319 RESID 59 (E): HA 4.046 4.046 4.038 0.008 RESID 59 (E): C 180.089 180.089 178.945 1.144 RESID 59 (E): CA 59.400 59.400 58.966 0.434 RESID 59 (E): CB 29.879 29.879 29.315 0.564 RESID 59 (E): H 7.724 7.724 8.039 -0.315 RESID 60 (I): N 119.339 119.339 115.255 4.084 RESID 60 (I): HA 3.663 3.663 3.782 -0.119 RESID 60 (I): C 177.556 177.556 177.139 0.417 RESID 60 (I): CA 65.133 65.133 64.084 1.049 RESID 60 (I): CB 38.449 38.449 37.749 0.700 RESID 60 (I): H 8.378 8.378 8.114 0.264 RESID 61 (N): N 119.914 119.914 118.067 1.847 RESID 61 (N): HA 4.283 4.283 3.744 0.539 RESID 61 (N): C 177.775 177.775 176.075 1.700 RESID 61 (N): CA 56.606 56.606 55.735 0.871 RESID 61 (N): CB 38.219 38.219 38.312 -0.093 RESID 61 (N): H 8.050 8.050 7.723 0.327 RESID 62 (N): N 119.459 119.459 115.855 3.604 RESID 62 (N): HA 4.280 4.280 4.453 -0.173 RESID 62 (N): C 175.797 175.797 176.658 -0.861 RESID 62 (N): CA 56.604 56.604 56.078 0.526 RESID 62 (N): CB 38.787 38.787 38.699 0.088 RESID 62 (N): H 8.041 8.041 7.116 0.925 RESID 63 (A): N 119.724 119.724 121.952 -2.228 RESID 63 (A): HA 3.666 3.666 3.897 -0.231 RESID 63 (A): C 178.412 178.412 178.306 0.106 RESID 63 (A): CA 55.469 55.469 54.155 1.314 RESID 63 (A): CB 18.577 18.577 18.184 0.393 RESID 63 (A): H 7.879 7.879 7.720 0.159 RESID 64 (H): N 114.572 114.572 119.983 -5.411 RESID 64 (H): HA 3.516 3.516 4.062 -0.546 RESID 64 (H): CA 60.180 60.180 59.315 0.865 RESID 64 (H): CB 29.842 29.842 29.243 0.599 RESID 64 (H): H 8.006 8.006 7.436 0.570 RESID 65 (A): N 122.304 122.304 119.438 2.866 RESID 65 (A): HA 3.478 3.478 3.864 -0.386 RESID 65 (A): C 179.614 179.614 178.881 0.733 RESID 65 (A): CA 54.927 54.927 53.828 1.099 RESID 65 (A): CB 18.014 18.014 19.617 -1.603 RESID 65 (A): H 7.955 7.955 8.698 -0.743 RESID 66 (I): N 116.608 116.608 118.822 -2.214 RESID 66 (I): HA 3.415 3.415 3.738 -0.323 RESID 66 (I): C 176.810 176.810 178.219 -1.409 RESID 66 (I): CA 63.632 63.632 63.330 0.302 RESID 66 (I): CB 37.688 37.688 36.190 1.498 RESID 66 (I): H 7.409 7.409 7.433 -0.024 RESID 67 (L): N 111.695 111.695 117.409 -5.714 RESID 67 (L): HA 3.654 3.654 3.939 -0.285 RESID 67 (L): C 177.460 177.460 179.043 -1.583 RESID 67 (L): CA 56.522 56.522 57.606 -1.084 RESID 67 (L): CB 41.923 41.923 41.481 0.442 RESID 67 (L): H 7.642 7.642 7.402 0.240 RESID 68 (T): N 103.350 103.350 110.305 -6.955 RESID 68 (T): HA 4.052 4.052 4.292 -0.240 RESID 68 (T): C 173.087 173.087 173.942 -0.855 RESID 68 (T): CA 61.460 61.460 62.753 -1.293 RESID 68 (T): CB 69.003 69.003 69.666 -0.663 RESID 68 (T): H 6.992 6.992 7.562 -0.570 RESID 69 (D): N 125.209 125.209 123.549 1.660 RESID 69 (D): HA 4.691 4.691 4.713 -0.022 RESID 69 (D): C 174.971 174.971 176.066 -1.095 RESID 69 (D): CA 52.764 52.764 53.496 -0.732 RESID 69 (D): CB 42.661 42.661 42.338 0.323 RESID 69 (D): H 7.134 7.134 8.267 -1.133 RESID 70 (A): N 128.317 128.317 130.304 -1.987 RESID 70 (A): HA 3.890 3.890 4.061 -0.171 RESID 70 (A): C 179.960 179.960 179.086 0.874 RESID 70 (A): CA 55.809 55.809 54.790 1.019 RESID 70 (A): CB 18.483 18.483 18.866 -0.383 RESID 70 (A): H 8.750 8.750 8.787 -0.037 RESID 71 (T): N 113.220 113.220 115.528 -2.308 RESID 71 (T): HA 3.966 3.966 3.990 -0.024 RESID 71 (T): C 177.142 177.142 176.827 0.315 RESID 71 (T): CA 66.023 66.023 66.361 -0.338 RESID 71 (T): CB 68.397 68.397 68.844 -0.447 RESID 71 (T): H 7.955 7.955 7.953 0.002 RESID 72 (K): N 122.037 122.037 121.911 0.126 RESID 72 (K): HA 3.855 3.855 4.126 -0.271 RESID 72 (K): C 178.334 178.334 179.038 -0.704 RESID 72 (K): CA 59.919 59.919 59.102 0.817 RESID 72 (K): CB 32.946 32.946 32.028 0.918 RESID 72 (K): H 8.253 8.253 8.293 -0.040 RESID 73 (R): N 120.463 120.463 119.705 0.758 RESID 73 (R): HA 3.639 3.639 4.252 -0.613 RESID 73 (R): C 177.355 177.355 178.860 -1.505 RESID 73 (R): CA 60.655 60.655 59.044 1.611 RESID 73 (R): CB 28.808 28.808 29.891 -1.083 RESID 73 (R): H 9.232 9.232 8.430 0.802 RESID 74 (N): N 114.968 114.968 118.034 -3.066 RESID 74 (N): HA 4.420 4.420 4.573 -0.153 RESID 74 (N): C 177.960 177.960 177.292 0.668 RESID 74 (N): CA 56.604 56.604 56.232 0.372 RESID 74 (N): CB 38.661 38.661 38.731 -0.070 RESID 74 (N): H 7.537 7.537 7.847 -0.310 RESID 75 (I): N 118.531 118.531 119.774 -1.243 RESID 75 (I): HA 3.660 3.660 3.938 -0.278 RESID 75 (I): C 177.160 177.160 177.121 0.039 RESID 75 (I): CA 65.134 65.134 62.469 2.665 RESID 75 (I): CB 38.671 38.671 38.148 0.523 RESID 75 (I): H 7.287 7.287 8.060 -0.773 RESID 76 (Y): N 122.674 122.674 121.948 0.726 RESID 76 (Y): HA 3.885 3.885 4.310 -0.425 RESID 76 (Y): C 177.613 177.613 177.276 0.337 RESID 76 (Y): CA 61.717 61.717 60.702 1.015 RESID 76 (Y): CB 39.310 39.310 38.039 1.271 RESID 76 (Y): H 8.933 8.933 8.675 0.258 RESID 77 (D): N 116.921 116.921 117.681 -0.760 RESID 77 (D): HA 4.420 4.420 3.901 0.519 RESID 77 (D): C 177.863 177.863 177.146 0.717 RESID 77 (D): CA 56.621 56.621 55.914 0.707 RESID 77 (D): CB 39.726 39.726 40.893 -1.167 RESID 77 (D): H 9.003 9.003 7.750 1.253 RESID 78 (K): N 117.429 117.429 116.844 0.585 RESID 78 (K): HA 3.933 3.933 4.134 -0.201 RESID 78 (K): C 177.446 177.446 177.025 0.421 RESID 78 (K): CA 58.137 58.137 57.006 1.131 RESID 78 (K): CB 33.982 33.982 34.559 -0.577 RESID 78 (K): H 7.036 7.036 7.662 -0.626 RESID 79 (Y): N 115.750 115.750 119.166 -3.416 RESID 79 (Y): HA 4.659 4.659 4.696 -0.037 RESID 79 (Y): C 175.863 175.863 176.085 -0.222 RESID 79 (Y): CA 56.617 56.617 56.967 -0.350 RESID 79 (Y): CB 42.109 42.109 38.953 3.155 RESID 79 (Y): H 8.381 8.381 8.464 -0.083 RESID 80 (G): N 110.036 110.036 111.067 -1.031 RESID 80 (G): C 174.776 174.776 175.363 -0.587 RESID 80 (G): CA 45.309 45.309 45.397 -0.088 RESID 80 (G): H 8.256 8.256 8.605 -0.349 RESID 81 (S): N 123.218 123.218 116.522 6.696 RESID 81 (S): HA 4.238 4.238 4.536 -0.298 RESID 81 (S): C 178.239 178.239 176.741 1.498 RESID 81 (S): CA 65.413 65.413 61.319 4.094 RESID 81 (S): CB 63.134 63.134 63.067 0.067 RESID 81 (S): H 9.624 9.624 8.463 1.161 RESID 82 (L): N 123.646 123.646 120.629 3.017 RESID 82 (L): HA 4.237 4.237 4.149 0.088 RESID 82 (L): C 178.015 178.015 178.310 -0.295 RESID 82 (L): CA 58.128 58.128 58.393 -0.265 RESID 82 (L): CB 41.623 41.623 41.390 0.233 RESID 82 (L): H 9.236 9.236 8.129 1.107 RESID 83 (G): N 105.974 105.974 106.612 -0.638 RESID 83 (G): C 174.858 174.858 176.383 -1.525 RESID 83 (G): CA 47.774 47.774 47.252 0.522 RESID 83 (G): H 7.515 7.515 8.281 -0.766 RESID 84 (L): N 119.433 119.433 122.528 -3.095 RESID 84 (L): HA 4.069 4.069 4.120 -0.051 RESID 84 (L): C 179.079 179.079 178.558 0.521 RESID 84 (L): CA 57.585 57.585 57.161 0.424 RESID 84 (L): CB 41.471 41.471 41.950 -0.478 RESID 84 (L): H 7.778 7.778 8.161 -0.383 RESID 85 (Y): N 121.542 121.542 120.332 1.210 RESID 85 (Y): HA 4.232 4.232 4.125 0.107 RESID 85 (Y): C 177.459 177.459 176.883 0.576 RESID 85 (Y): CA 61.132 61.132 61.117 0.015 RESID 85 (Y): CB 38.557 38.557 38.194 0.363 RESID 85 (Y): H 7.896 7.896 8.255 -0.359 RESID 86 (V): N 120.172 120.172 117.275 2.897 RESID 86 (V): HA 3.227 3.227 3.633 -0.406 RESID 86 (V): C 178.004 178.004 177.016 0.988 RESID 86 (V): CA 66.465 66.465 63.355 3.110 RESID 86 (V): CB 31.405 31.405 32.414 -1.009 RESID 86 (V): H 8.490 8.490 7.839 0.651 RESID 87 (A): N 121.524 121.524 122.516 -0.992 RESID 87 (A): HA 3.691 3.691 4.211 -0.520 RESID 87 (A): C 179.885 179.885 178.958 0.927 RESID 87 (A): CA 54.528 54.528 55.206 -0.678 RESID 87 (A): CB 18.190 18.190 18.752 -0.562 RESID 87 (A): H 8.338 8.338 8.150 0.188 RESID 88 (E): N 117.850 117.850 117.832 0.018 RESID 88 (E): HA 3.859 3.859 4.033 -0.174 RESID 88 (E): C 178.059 178.059 178.497 -0.438 RESID 88 (E): CA 58.750 58.750 58.701 0.049 RESID 88 (E): CB 29.509 29.509 29.190 0.319 RESID 88 (E): H 7.794 7.794 8.434 -0.640 RESID 89 (Q): N 116.020 116.020 117.058 -1.038 RESID 89 (Q): HA 3.661 3.661 4.060 -0.399 RESID 89 (Q): C 177.587 177.587 177.053 0.534 RESID 89 (Q): CA 57.104 57.104 57.722 -0.618 RESID 89 (Q): CB 28.684 28.684 29.096 -0.412 RESID 89 (Q): H 7.708 7.708 7.605 0.103 RESID 90 (F): N 114.406 114.406 116.020 -1.614 RESID 90 (F): HA 4.703 4.703 4.612 0.091 RESID 90 (F): C 176.259 176.259 175.506 0.753 RESID 90 (F): CA 57.368 57.368 59.105 -1.737 RESID 90 (F): CB 40.165 40.165 41.383 -1.218 RESID 90 (F): H 8.227 8.227 7.767 0.460 RESID 91 (G): N 111.190 111.190 107.598 3.592 RESID 91 (G): C 175.285 175.285 173.556 1.729 RESID 91 (G): CA 45.021 45.021 44.827 0.194 RESID 91 (G): H 7.630 7.630 7.474 0.156 RESID 92 (E): N 123.544 123.544 125.117 -1.573 RESID 92 (E): HA 3.807 3.807 3.914 -0.107 RESID 92 (E): C 177.916 177.916 177.551 0.365 RESID 92 (E): CA 59.398 59.398 59.622 -0.224 RESID 92 (E): CB 29.534 29.534 30.141 -0.607 RESID 92 (E): H 8.799 8.799 8.864 -0.065 RESID 93 (E): N 118.412 118.412 117.294 1.118 RESID 93 (E): HA 4.185 4.185 4.074 0.111 RESID 93 (E): C 176.779 176.779 177.053 -0.274 RESID 93 (E): CA 57.821 57.821 58.846 -1.025 RESID 93 (E): CB 28.796 28.796 29.180 -0.384 RESID 93 (E): H 9.413 9.413 8.814 0.599 RESID 94 (N): N 116.594 116.594 116.607 -0.013 RESID 94 (N): HA 4.915 4.915 4.734 0.181 RESID 94 (N): C 175.691 175.691 177.117 -1.426 RESID 94 (N): CA 53.301 53.301 54.660 -1.359 RESID 94 (N): CB 39.786 39.786 39.555 0.231 RESID 94 (N): H 7.826 7.826 7.794 0.032 RESID 95 (V): N 120.021 120.021 115.546 4.475 RESID 95 (V): HA 3.681 3.681 4.018 -0.337 RESID 95 (V): C 176.290 176.290 178.076 -1.786 RESID 95 (V): CA 65.581 65.581 64.382 1.199 RESID 95 (V): CB 32.012 32.012 31.868 0.144 RESID 95 (V): H 7.375 7.375 7.894 -0.519 RESID 96 (N): N 116.386 116.386 118.583 -2.197 RESID 96 (N): HA 4.437 4.437 4.538 -0.101 RESID 96 (N): C 176.755 176.755 177.378 -0.623 RESID 96 (N): CA 55.782 55.782 56.110 -0.328 RESID 96 (N): CB 38.094 38.094 38.171 -0.077 RESID 96 (N): H 8.336 8.336 7.837 0.499 RESID 97 (T): N 111.167 111.167 115.744 -4.577 RESID 97 (T): HA 3.978 3.978 4.165 -0.187 RESID 97 (T): C 174.623 174.623 174.873 -0.250 RESID 97 (T): CA 63.526 63.526 64.330 -0.804 RESID 97 (T): CB 69.072 69.072 68.359 0.713 RESID 97 (T): H 7.561 7.561 7.849 -0.288 RESID 98 (Y): N 120.595 120.595 119.723 0.872 RESID 98 (Y): HA 3.959 3.959 4.369 -0.410 RESID 98 (Y): C 175.446 175.446 175.473 -0.027 RESID 98 (Y): CA 59.747 59.747 59.459 0.288 RESID 98 (Y): CB 39.033 39.033 39.118 -0.085 RESID 98 (Y): H 7.493 7.493 7.469 0.024 RESID 99 (F): N 117.597 117.597 119.467 -1.870 RESID 99 (F): HA 4.467 4.467 4.453 0.014 RESID 99 (F): C 174.617 174.617 174.941 -0.324 RESID 99 (F): CA 58.158 58.158 58.136 0.022 RESID 99 (F): CB 40.378 40.378 40.566 -0.188 RESID 99 (F): H 7.391 7.391 7.602 -0.211 N HA C CA CB H RESID 2 (A): 3.897 -0.110 0.550 0.964 -0.497 0.892 RESID 3 (D): 1.486 0.004 -0.381 -0.808 -0.663 -0.006 RESID 4 (Q): -1.781 -0.128 -0.495 -0.640 0.072 -0.286 RESID 5 (R): 1.847 -0.066 -0.298 -1.278 -0.327 -0.293 RESID 6 (Q): 3.488 -0.621 -0.072 1.643 -1.442 0.225 RESID 7 (R): 3.864 -0.270 -0.642 -1.223 0.518 -0.683 RESID 8 (S): 3.645 0.160 0.077 -1.425 2.540 0.629 RESID 12 (S): -0.914 -0.401 0.073 1.257 1.082 -0.110 RESID 13 (G): 9.319 ----- -1.864 1.723 ----- 2.330 RESID 14 (E): -3.478 0.262 3.384 -0.232 4.752 0.393 RESID 15 (S): 6.097 -0.193 2.639 5.179 -1.351 2.435 RESID 16 (L): 0.633 0.036 0.423 -0.917 -0.394 1.763 RESID 17 (Y): 2.477 -0.977 2.042 3.628 -0.151 -1.061 RESID 18 (H): -1.030 0.200 ----- -0.395 -3.108 0.643 RESID 19 (V): 3.685 -0.094 -0.358 -0.401 -0.676 -0.368 RESID 20 (L): 4.747 -0.334 -0.511 -0.442 0.083 -0.609 RESID 21 (G): 1.054 ----- 0.268 0.917 ----- 0.247 RESID 22 (L): -1.275 0.016 0.707 -1.182 0.527 0.308 RESID 23 (D): -1.749 -0.108 -0.571 -1.795 1.146 -0.575 RESID 24 (K): -2.494 -1.634 0.269 -0.628 2.458 -0.544 RESID 25 (N): -2.521 -0.196 -0.149 -0.304 -1.469 -0.628 RESID 26 (A): 0.924 -0.058 1.098 1.312 0.640 0.029 RESID 27 (T): 2.443 0.222 0.157 -0.149 1.472 0.701 RESID 28 (S): -0.068 -0.240 0.666 1.757 -0.397 0.251 RESID 29 (D): -1.825 -0.070 0.499 0.489 -0.250 0.117 RESID 30 (D): 0.685 -0.168 0.337 0.229 -0.160 0.300 RESID 31 (I): 1.988 -0.163 -0.892 0.530 1.401 -0.005 RESID 32 (K): 0.776 -0.247 -0.610 2.360 0.579 0.559 RESID 33 (K): -1.369 -0.111 0.520 1.141 1.027 0.244 RESID 34 (S): 0.394 0.080 0.251 0.152 0.101 -0.402 RESID 35 (Y): -2.425 -0.458 -1.914 1.266 0.355 1.095 RESID 36 (R): -2.426 0.043 0.478 -0.179 -0.287 -0.222 RESID 37 (K): 0.277 -0.025 1.906 0.745 0.828 -0.853 RESID 38 (L): 2.378 -0.493 -0.061 1.241 -0.494 0.863 RESID 39 (A): -0.433 -0.249 -0.559 -0.154 -1.377 0.842 RESID 40 (L): 1.038 -0.435 0.931 0.914 1.079 -0.717 RESID 41 (K): -0.759 -0.283 1.092 0.775 -0.178 -0.283 RESID 42 (Y): -2.282 -0.131 -2.175 -0.464 -1.416 -0.430 RESID 43 (H): -1.256 -0.648 ----- 1.885 -0.257 -0.517 RESID 44 (P): ----- -0.380 1.233 0.465 -0.655 ----- RESID 45 (D): 3.580 -0.080 0.243 0.165 -0.665 1.813 RESID 46 (K): -0.070 0.026 -1.142 -1.817 -0.769 -0.400 RESID 47 (N): -0.749 -0.055 -1.496 0.404 1.899 -0.292 RESID 48 (P): ----- -0.179 -0.101 0.266 -0.718 ----- RESID 49 (D): -0.200 0.072 -0.219 -0.648 -0.043 -0.024 RESID 50 (N): -2.922 0.086 0.039 -0.798 0.612 -0.521 RESID 51 (P): ----- -0.042 0.185 0.527 -0.385 ----- RESID 52 (E): -0.697 0.112 0.133 -0.006 0.163 -0.224 RESID 53 (A): 0.419 -0.321 -0.852 -0.032 -0.357 -0.683 RESID 54 (A): -1.032 0.206 1.457 -0.021 -0.534 -0.086 RESID 55 (D): 1.869 0.003 0.442 0.151 -0.604 0.235 RESID 56 (K): 1.482 0.040 0.061 -0.307 -0.769 -0.187 RESID 57 (F): 0.084 -0.175 0.399 0.523 0.012 -0.012 RESID 58 (K): -0.959 -0.047 1.090 0.788 -0.198 0.157 RESID 59 (E): 0.319 0.008 1.144 0.434 0.564 -0.315 RESID 60 (I): 4.084 -0.119 0.417 1.049 0.700 0.264 RESID 61 (N): 1.847 0.539 1.700 0.871 -0.093 0.327 RESID 62 (N): 3.604 -0.173 -0.861 0.526 0.088 0.925 RESID 63 (A): -2.228 -0.231 0.106 1.314 0.393 0.159 RESID 64 (H): -5.411 -0.546 ----- 0.865 0.599 0.570 RESID 65 (A): 2.866 -0.386 0.733 1.099 -1.603 -0.743 RESID 66 (I): -2.214 -0.323 -1.409 0.302 1.498 -0.024 RESID 67 (L): -5.714 -0.285 -1.583 -1.084 0.442 0.240 RESID 68 (T): -6.955 -0.240 -0.855 -1.293 -0.663 -0.570 RESID 69 (D): 1.660 -0.022 -1.095 -0.732 0.323 -1.133 RESID 70 (A): -1.987 -0.171 0.874 1.019 -0.383 -0.037 RESID 71 (T): -2.308 -0.024 0.315 -0.338 -0.447 0.002 RESID 72 (K): 0.126 -0.271 -0.704 0.817 0.918 -0.040 RESID 73 (R): 0.758 -0.613 -1.505 1.611 -1.083 0.802 RESID 74 (N): -3.066 -0.153 0.668 0.372 -0.070 -0.310 RESID 75 (I): -1.243 -0.278 0.039 2.665 0.523 -0.773 RESID 76 (Y): 0.726 -0.425 0.337 1.015 1.271 0.258 RESID 77 (D): -0.760 0.519 0.717 0.707 -1.167 1.253 RESID 78 (K): 0.585 -0.201 0.421 1.131 -0.577 -0.626 RESID 79 (Y): -3.416 -0.037 -0.222 -0.350 3.155 -0.083 RESID 80 (G): -1.031 ----- -0.587 -0.088 ----- -0.349 RESID 81 (S): 6.696 -0.298 1.498 4.094 0.067 1.161 RESID 82 (L): 3.017 0.088 -0.295 -0.265 0.233 1.107 RESID 83 (G): -0.638 ----- -1.525 0.522 ----- -0.766 RESID 84 (L): -3.095 -0.051 0.521 0.424 -0.478 -0.383 RESID 85 (Y): 1.210 0.107 0.576 0.015 0.363 -0.359 RESID 86 (V): 2.897 -0.406 0.988 3.110 -1.009 0.651 RESID 87 (A): -0.992 -0.520 0.927 -0.678 -0.562 0.188 RESID 88 (E): 0.018 -0.174 -0.438 0.049 0.319 -0.640 RESID 89 (Q): -1.038 -0.399 0.534 -0.618 -0.412 0.103 RESID 90 (F): -1.614 0.091 0.753 -1.737 -1.218 0.460 RESID 91 (G): 3.592 ----- 1.729 0.194 ----- 0.156 RESID 92 (E): -1.573 -0.107 0.365 -0.224 -0.607 -0.065 RESID 93 (E): 1.118 0.111 -0.274 -1.025 -0.384 0.599 RESID 94 (N): -0.013 0.181 -1.426 -1.359 0.231 0.032 RESID 95 (V): 4.475 -0.337 -1.786 1.199 0.144 -0.519 RESID 96 (N): -2.197 -0.101 -0.623 -0.328 -0.077 0.499 RESID 97 (T): -4.577 -0.187 -0.250 -0.804 0.713 -0.288 RESID 98 (Y): 0.872 -0.410 -0.027 0.288 -0.085 0.024 RESID 99 (F): -1.870 0.014 -0.324 0.022 -0.188 -0.211 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 92 Average Difference: -0.178 +/- 2.731 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 101 Average Difference: 0.163 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 93 Average Difference: -0.054 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 96 Average Difference: -0.311 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 91 Average Difference: -0.063 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 92 Average Difference: -0.083 +/- 0.679 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 1 (M): HA 4.030 4.030 4.628 -0.598 RESID 1 (M): C 172.238 172.238 176.820 -4.582 RESID 1 (M): CA 55.003 55.003 52.997 2.006 RESID 1 (M): CB 32.969 32.969 33.043 -0.074 RESID 2 (A): N 126.897 126.897 122.796 4.101 RESID 2 (A): HA 4.299 4.299 4.267 0.032 RESID 2 (A): C 176.894 176.894 176.867 0.027 RESID 2 (A): CA 52.535 52.535 51.880 0.655 RESID 2 (A): CB 19.138 19.138 19.428 -0.290 RESID 2 (A): H 8.666 8.666 8.237 0.429 RESID 3 (D): N 120.071 120.071 123.032 -2.961 RESID 3 (D): HA 4.468 4.468 4.493 -0.025 RESID 3 (D): C 176.349 176.349 177.703 -1.354 RESID 3 (D): CA 54.251 54.251 54.185 0.066 RESID 3 (D): CB 41.147 41.147 42.551 -1.404 RESID 3 (D): H 8.330 8.330 8.737 -0.407 RESID 4 (Q): N 120.940 120.940 120.294 0.646 RESID 4 (Q): HA 4.230 4.230 4.124 0.106 RESID 4 (Q): C 176.109 176.109 176.883 -0.774 RESID 4 (Q): CA 56.053 56.053 57.141 -1.088 RESID 4 (Q): CB 29.217 29.217 28.211 1.006 RESID 4 (Q): H 8.341 8.341 8.752 -0.411 RESID 5 (R): N 121.419 121.419 117.691 3.728 RESID 5 (R): HA 4.199 4.199 4.206 -0.007 RESID 5 (R): C 176.414 176.414 177.429 -1.015 RESID 5 (R): CA 56.460 56.460 56.578 -0.118 RESID 5 (R): CB 30.536 30.536 30.528 0.008 RESID 5 (R): H 8.298 8.298 8.351 -0.053 RESID 6 (Q): N 120.823 120.823 119.110 1.713 RESID 6 (Q): HA 4.142 4.142 4.103 0.039 RESID 6 (Q): C 175.835 175.835 175.768 0.067 RESID 6 (Q): CA 56.027 56.027 57.184 -1.157 RESID 6 (Q): CB 28.991 28.991 27.782 1.209 RESID 6 (Q): H 8.288 8.288 7.911 0.377 RESID 7 (R): N 121.497 121.497 123.382 -1.885 RESID 7 (R): HA 4.239 4.239 4.481 -0.242 RESID 7 (R): C 176.109 176.109 175.749 0.360 RESID 7 (R): CA 56.075 56.075 56.159 -0.084 RESID 7 (R): CB 30.913 30.913 29.961 0.952 RESID 7 (R): H 8.127 8.127 8.296 -0.169 RESID 8 (S): N 117.424 117.424 116.588 0.836 RESID 8 (S): HA 4.457 4.457 4.412 0.045 RESID 8 (S): C 173.743 173.743 174.827 -1.084 RESID 8 (S): CA 57.277 57.277 58.608 -1.331 RESID 8 (S): CB 65.869 65.869 62.870 2.999 RESID 8 (S): H 8.701 8.701 8.070 0.631 RESID 12 (S): N 118.043 118.043 117.780 0.263 RESID 12 (S): HA 4.415 4.415 4.786 -0.371 RESID 12 (S): C 175.451 175.451 175.343 0.108 RESID 12 (S): CA 58.897 58.897 57.901 0.995 RESID 12 (S): CB 65.004 65.004 64.197 0.807 RESID 12 (S): H 8.114 8.114 8.365 -0.251 RESID 13 (G): N 119.209 119.209 111.509 7.700 RESID 13 (G): C 173.208 173.208 175.648 -2.440 RESID 13 (G): CA 47.220 47.220 46.734 0.486 RESID 13 (G): H 11.145 11.145 9.082 2.063 RESID 14 (E): N 114.736 114.736 120.017 -5.281 RESID 14 (E): HA 4.706 4.706 4.258 0.448 RESID 14 (E): C 179.762 179.762 177.594 2.168 RESID 14 (E): CA 56.887 56.887 58.175 -1.288 RESID 14 (E): CB 33.808 33.808 29.173 4.635 RESID 14 (E): H 8.819 8.819 8.592 0.227 RESID 15 (S): N 121.815 121.815 114.267 7.548 RESID 15 (S): HA 3.996 3.996 4.100 -0.104 RESID 15 (S): C 177.835 177.835 175.639 2.196 RESID 15 (S): CA 64.134 64.134 58.601 5.533 RESID 15 (S): CB 61.933 61.933 63.212 -1.279 RESID 15 (S): H 9.877 9.877 7.474 2.403 RESID 16 (L): N 122.781 122.781 121.612 1.169 RESID 16 (L): HA 3.918 3.918 3.881 0.037 RESID 16 (L): C 178.520 178.520 177.997 0.523 RESID 16 (L): CA 57.487 57.487 58.298 -0.811 RESID 16 (L): CB 41.022 41.022 41.210 -0.188 RESID 16 (L): H 9.039 9.039 7.336 1.703 RESID 17 (Y): N 113.879 113.879 112.071 1.808 RESID 17 (Y): HA 3.692 3.692 4.622 -0.930 RESID 17 (Y): C 179.459 179.459 178.331 1.128 RESID 17 (Y): CA 62.280 62.280 59.190 3.090 RESID 17 (Y): CB 37.124 37.124 37.254 -0.130 RESID 17 (Y): H 6.659 6.659 7.675 -1.016 RESID 18 (H): N 117.389 117.389 118.667 -1.278 RESID 18 (H): HA 4.602 4.602 4.460 0.142 RESID 18 (H): CA 58.136 58.136 58.611 -0.475 RESID 18 (H): CB 28.081 28.081 30.961 -2.880 RESID 18 (H): H 7.925 7.925 7.539 0.386 RESID 19 (V): N 121.341 121.341 117.644 3.697 RESID 19 (V): HA 3.707 3.707 3.788 -0.081 RESID 19 (V): C 176.333 176.333 176.605 -0.272 RESID 19 (V): CA 65.840 65.840 65.939 -0.099 RESID 19 (V): CB 31.422 31.422 32.169 -0.747 RESID 19 (V): H 7.872 7.872 7.976 -0.104 RESID 20 (L): N 114.766 114.766 111.086 3.680 RESID 20 (L): HA 4.329 4.329 4.663 -0.334 RESID 20 (L): C 176.081 176.081 177.126 -1.045 RESID 20 (L): CA 53.508 53.508 54.120 -0.612 RESID 20 (L): CB 42.723 42.723 42.831 -0.109 RESID 20 (L): H 6.604 6.604 7.248 -0.644 RESID 21 (G): N 109.076 109.076 108.808 0.268 RESID 21 (G): C 174.358 174.358 173.945 0.413 RESID 21 (G): CA 46.360 46.360 45.355 1.005 RESID 21 (G): H 7.941 7.941 7.850 0.091 RESID 22 (L): N 119.508 119.508 120.824 -1.316 RESID 22 (L): HA 4.743 4.743 4.740 0.003 RESID 22 (L): C 174.915 174.915 174.152 0.763 RESID 22 (L): CA 52.887 52.887 54.147 -1.260 RESID 22 (L): CB 46.070 46.070 45.513 0.557 RESID 22 (L): H 7.821 7.821 7.583 0.238 RESID 23 (D): N 118.798 118.798 120.462 -1.664 RESID 23 (D): HA 4.662 4.662 4.827 -0.165 RESID 23 (D): C 175.124 175.124 176.227 -1.103 RESID 23 (D): CA 52.211 52.211 53.746 -1.535 RESID 23 (D): CB 43.333 43.333 42.228 1.105 RESID 23 (D): H 8.015 8.015 8.548 -0.533 RESID 24 (K): N 116.031 116.031 120.150 -4.119 RESID 24 (K): HA 2.198 2.198 3.884 -1.686 RESID 24 (K): C 175.965 175.965 175.560 0.405 RESID 24 (K): CA 57.408 57.408 58.031 -0.623 RESID 24 (K): CB 32.423 32.423 29.793 2.630 RESID 24 (K): H 7.852 7.852 8.674 -0.822 RESID 25 (N): N 114.282 114.282 117.274 -2.992 RESID 25 (N): HA 4.447 4.447 4.714 -0.267 RESID 25 (N): C 175.173 175.173 175.586 -0.413 RESID 25 (N): CA 52.944 52.944 53.709 -0.765 RESID 25 (N): CB 37.763 37.763 38.986 -1.223 RESID 25 (N): H 7.591 7.591 8.012 -0.421 RESID 26 (A): N 122.946 122.946 122.761 0.185 RESID 26 (A): HA 4.359 4.359 4.500 -0.141 RESID 26 (A): C 177.963 177.963 176.597 1.366 RESID 26 (A): CA 52.934 52.934 51.413 1.520 RESID 26 (A): CB 20.958 20.958 20.174 0.784 RESID 26 (A): H 7.565 7.565 7.637 -0.072 RESID 27 (T): N 112.986 112.986 109.832 3.154 RESID 27 (T): HA 4.588 4.588 4.295 0.293 RESID 27 (T): C 176.027 176.027 176.509 -0.482 RESID 27 (T): CA 60.422 60.422 60.608 -0.186 RESID 27 (T): CB 71.773 71.773 70.575 1.198 RESID 27 (T): H 9.054 9.054 8.283 0.771 RESID 28 (S): N 115.865 115.865 114.285 1.580 RESID 28 (S): HA 3.914 3.914 4.190 -0.276 RESID 28 (S): C 176.652 176.652 174.808 1.844 RESID 28 (S): CA 62.453 62.453 60.791 1.662 RESID 28 (S): CB 62.412 62.412 62.405 0.007 RESID 28 (S): H 9.070 9.070 8.694 0.376 RESID 29 (D): N 120.040 120.040 121.525 -1.485 RESID 29 (D): HA 4.409 4.409 4.747 -0.338 RESID 29 (D): C 178.081 178.081 177.550 0.531 RESID 29 (D): CA 57.769 57.769 56.745 1.024 RESID 29 (D): CB 40.973 40.973 42.333 -1.360 RESID 29 (D): H 8.135 8.135 7.893 0.242 RESID 30 (D): N 120.930 120.930 120.681 0.249 RESID 30 (D): HA 4.361 4.361 4.532 -0.171 RESID 30 (D): C 179.367 179.367 178.916 0.451 RESID 30 (D): CA 57.678 57.678 57.651 0.027 RESID 30 (D): CB 40.986 40.986 41.177 -0.191 RESID 30 (D): H 7.831 7.831 7.544 0.287 RESID 31 (I): N 121.829 121.829 119.636 2.193 RESID 31 (I): HA 3.505 3.505 3.699 -0.194 RESID 31 (I): C 177.197 177.197 178.003 -0.806 RESID 31 (I): CA 65.566 65.566 65.011 0.555 RESID 31 (I): CB 38.370 38.370 36.959 1.411 RESID 31 (I): H 8.155 8.155 7.818 0.337 RESID 32 (K): N 119.499 119.499 118.571 0.928 RESID 32 (K): HA 4.061 4.061 4.412 -0.351 RESID 32 (K): C 178.954 178.954 179.513 -0.559 RESID 32 (K): CA 60.749 60.749 58.597 2.152 RESID 32 (K): CB 32.657 32.657 32.141 0.516 RESID 32 (K): H 8.134 8.134 7.424 0.710 RESID 33 (K): N 118.935 118.935 120.069 -1.134 RESID 33 (K): HA 3.958 3.958 4.187 -0.229 RESID 33 (K): C 179.631 179.631 179.273 0.358 RESID 33 (K): CA 60.008 60.008 58.523 1.484 RESID 33 (K): CB 32.760 32.760 31.729 1.031 RESID 33 (K): H 8.327 8.327 7.706 0.621 RESID 34 (S): N 115.063 115.063 114.309 0.754 RESID 34 (S): HA 4.251 4.251 4.202 0.049 RESID 34 (S): C 176.422 176.422 175.122 1.300 RESID 34 (S): CA 61.804 61.804 60.821 0.983 RESID 34 (S): CB 63.023 63.023 62.747 0.276 RESID 34 (S): H 8.188 8.188 8.548 -0.360 RESID 35 (Y): N 119.277 119.277 120.597 -1.320 RESID 35 (Y): HA 3.881 3.881 4.430 -0.549 RESID 35 (Y): C 175.618 175.618 176.882 -1.264 RESID 35 (Y): CA 61.769 61.769 60.130 1.639 RESID 35 (Y): CB 38.836 38.836 38.705 0.131 RESID 35 (Y): H 8.477 8.477 7.805 0.672 RESID 36 (R): N 116.689 116.689 119.110 -2.421 RESID 36 (R): HA 3.441 3.441 3.284 0.157 RESID 36 (R): C 178.782 178.782 178.319 0.463 RESID 36 (R): CA 59.563 59.563 59.736 -0.173 RESID 36 (R): CB 29.868 29.868 30.198 -0.330 RESID 36 (R): H 7.958 7.958 8.358 -0.400 RESID 37 (K): N 116.988 116.988 117.627 -0.639 RESID 37 (K): HA 3.960 3.960 4.057 -0.097 RESID 37 (K): C 179.533 179.533 177.935 1.598 RESID 37 (K): CA 59.394 59.394 58.812 0.582 RESID 37 (K): CB 32.756 32.756 32.018 0.738 RESID 37 (K): H 7.326 7.326 7.733 -0.407 RESID 38 (L): N 120.813 120.813 117.591 3.222 RESID 38 (L): HA 4.018 4.018 4.550 -0.532 RESID 38 (L): C 178.418 178.418 176.916 1.502 RESID 38 (L): CA 57.415 57.415 55.590 1.825 RESID 38 (L): CB 42.325 42.325 41.692 0.633 RESID 38 (L): H 8.283 8.283 7.377 0.906 RESID 39 (A): N 122.663 122.663 123.130 -0.467 RESID 39 (A): HA 3.888 3.888 4.064 -0.176 RESID 39 (A): C 179.307 179.307 180.153 -0.846 RESID 39 (A): CA 55.369 55.369 54.639 0.730 RESID 39 (A): CB 16.964 16.964 18.651 -1.687 RESID 39 (A): H 9.004 9.004 7.721 1.283 RESID 40 (L): N 114.589 114.589 115.442 -0.853 RESID 40 (L): HA 4.019 4.019 4.562 -0.543 RESID 40 (L): C 178.908 178.908 177.288 1.620 RESID 40 (L): CA 57.302 57.302 56.407 0.895 RESID 40 (L): CB 41.988 41.988 40.240 1.748 RESID 40 (L): H 6.909 6.909 7.713 -0.804 RESID 41 (K): N 118.184 118.184 117.424 0.760 RESID 41 (K): HA 3.827 3.827 4.161 -0.334 RESID 41 (K): C 178.253 178.253 176.494 1.759 RESID 41 (K): CA 58.743 58.743 57.368 1.375 RESID 41 (K): CB 32.937 32.937 33.178 -0.241 RESID 41 (K): H 7.172 7.172 8.041 -0.869 RESID 42 (Y): N 113.982 113.982 117.138 -3.156 RESID 42 (Y): HA 4.480 4.480 4.594 -0.114 RESID 42 (Y): C 173.188 173.188 174.607 -1.419 RESID 42 (Y): CA 58.062 58.062 57.502 0.560 RESID 42 (Y): CB 38.451 38.451 39.594 -1.143 RESID 42 (Y): H 7.749 7.749 7.870 -0.121 RESID 43 (H): N 120.738 120.738 121.678 -0.940 RESID 43 (H): HA 3.554 3.554 4.243 -0.689 RESID 43 (H): CA 56.601 56.601 54.552 2.049 RESID 43 (H): CB 30.944 30.944 31.370 -0.426 RESID 43 (H): H 7.181 7.181 7.571 -0.390 RESID 44 (P): HA 4.000 4.000 4.380 -0.380 RESID 44 (P): C 178.984 178.984 177.685 1.299 RESID 44 (P): CA 65.455 65.455 64.997 0.458 RESID 44 (P): CB 31.558 31.558 32.200 -0.642 RESID 45 (D): N 121.038 121.038 117.166 3.872 RESID 45 (D): HA 4.347 4.347 4.412 -0.065 RESID 45 (D): C 177.804 177.804 177.527 0.277 RESID 45 (D): CA 56.514 56.514 56.308 0.206 RESID 45 (D): CB 40.045 40.045 40.658 -0.613 RESID 45 (D): H 10.495 10.495 8.662 1.833 RESID 46 (K): N 116.137 116.137 116.370 -0.233 RESID 46 (K): HA 4.339 4.339 4.313 0.026 RESID 46 (K): C 175.542 175.542 176.731 -1.189 RESID 46 (K): CA 54.818 54.818 56.708 -1.890 RESID 46 (K): CB 33.138 33.138 34.066 -0.928 RESID 46 (K): H 7.495 7.495 7.877 -0.382 RESID 47 (N): N 117.774 117.774 118.678 -0.904 RESID 47 (N): HA 5.123 5.123 5.177 -0.054 RESID 47 (N): C 171.456 171.456 173.007 -1.551 RESID 47 (N): CA 51.543 51.543 51.091 0.452 RESID 47 (N): CB 41.347 41.347 39.339 2.008 RESID 47 (N): H 7.472 7.472 7.828 -0.356 RESID 48 (P): HA 4.351 4.351 4.588 -0.237 RESID 48 (P): C 177.232 177.232 177.379 -0.147 RESID 48 (P): CA 64.044 64.044 63.774 0.270 RESID 48 (P): CB 31.559 31.559 32.249 -0.690 RESID 49 (D): N 117.650 117.650 118.033 -0.383 RESID 49 (D): HA 4.381 4.381 4.286 0.095 RESID 49 (D): C 174.704 174.704 174.947 -0.243 RESID 49 (D): CA 54.508 54.508 55.188 -0.680 RESID 49 (D): CB 40.304 40.304 40.262 0.042 RESID 49 (D): H 8.648 8.648 8.658 -0.010 RESID 50 (N): N 114.697 114.697 117.833 -3.136 RESID 50 (N): HA 5.178 5.178 5.109 0.069 RESID 50 (N): C 173.754 173.754 173.716 0.038 RESID 50 (N): CA 50.185 50.185 50.806 -0.621 RESID 50 (N): CB 39.524 39.524 39.381 0.143 RESID 50 (N): H 7.358 7.358 7.836 -0.478 RESID 51 (P): HA 4.356 4.356 4.396 -0.040 RESID 51 (P): C 178.252 178.252 178.472 -0.220 RESID 51 (P): CA 64.656 64.656 64.233 0.423 RESID 51 (P): CB 32.069 32.069 32.472 -0.403 RESID 52 (E): N 118.533 118.533 119.860 -1.327 RESID 52 (E): HA 4.184 4.184 4.064 0.120 RESID 52 (E): C 178.703 178.703 178.380 0.323 RESID 52 (E): CA 58.865 58.865 59.042 -0.177 RESID 52 (E): CB 29.198 29.198 28.937 0.261 RESID 52 (E): H 8.047 8.047 8.389 -0.342 RESID 53 (A): N 122.127 122.127 121.715 0.412 RESID 53 (A): HA 3.968 3.968 4.288 -0.320 RESID 53 (A): C 178.536 178.536 179.401 -0.865 RESID 53 (A): CA 54.971 54.971 55.013 -0.042 RESID 53 (A): CB 17.817 17.817 18.150 -0.333 RESID 53 (A): H 7.611 7.611 8.478 -0.867 RESID 54 (A): N 119.528 119.528 121.126 -1.598 RESID 54 (A): HA 4.220 4.220 3.989 0.231 RESID 54 (A): C 180.836 180.836 179.305 1.531 RESID 54 (A): CA 55.152 55.152 55.375 -0.223 RESID 54 (A): CB 17.860 17.860 18.272 -0.412 RESID 54 (A): H 7.687 7.687 7.805 -0.118 RESID 55 (D): N 120.085 120.085 117.926 2.159 RESID 55 (D): HA 4.410 4.410 4.389 0.021 RESID 55 (D): C 178.919 178.919 178.522 0.397 RESID 55 (D): CA 57.365 57.365 57.306 0.059 RESID 55 (D): CB 40.282 40.282 40.766 -0.484 RESID 55 (D): H 7.984 7.984 7.642 0.342 RESID 56 (K): N 120.921 120.921 119.302 1.619 RESID 56 (K): HA 3.903 3.903 3.866 0.037 RESID 56 (K): C 178.810 178.810 178.772 0.038 RESID 56 (K): CA 58.376 58.376 58.757 -0.381 RESID 56 (K): CB 30.911 30.911 31.740 -0.829 RESID 56 (K): H 7.774 7.774 8.040 -0.267 RESID 57 (F): N 120.024 120.024 119.690 0.334 RESID 57 (F): HA 3.999 3.999 4.154 -0.155 RESID 57 (F): C 177.531 177.531 177.232 0.299 RESID 57 (F): CA 61.493 61.493 61.054 0.439 RESID 57 (F): CB 39.055 39.055 39.037 0.018 RESID 57 (F): H 8.834 8.834 8.797 0.037 RESID 58 (K): N 119.344 119.344 119.891 -0.547 RESID 58 (K): HA 3.926 3.926 4.068 -0.142 RESID 58 (K): C 179.141 179.141 177.784 1.357 RESID 58 (K): CA 59.907 59.907 58.852 1.055 RESID 58 (K): CB 32.240 32.240 32.384 -0.144 RESID 58 (K): H 7.857 7.857 7.675 0.182 RESID 59 (E): N 119.706 119.706 118.432 1.274 RESID 59 (E): HA 4.046 4.046 4.119 -0.073 RESID 59 (E): C 180.089 180.089 178.914 1.175 RESID 59 (E): CA 59.400 59.400 58.791 0.609 RESID 59 (E): CB 29.879 29.879 29.790 0.089 RESID 59 (E): H 7.724 7.724 7.717 0.007 RESID 60 (I): N 119.339 119.339 115.274 4.065 RESID 60 (I): HA 3.663 3.663 3.815 -0.152 RESID 60 (I): C 177.556 177.556 177.116 0.440 RESID 60 (I): CA 65.133 65.133 63.830 1.303 RESID 60 (I): CB 38.449 38.449 37.682 0.767 RESID 60 (I): H 8.378 8.378 8.155 0.223 RESID 61 (N): N 119.914 119.914 117.197 2.717 RESID 61 (N): HA 4.283 4.283 4.310 -0.027 RESID 61 (N): C 177.775 177.775 176.011 1.764 RESID 61 (N): CA 56.606 56.606 55.794 0.812 RESID 61 (N): CB 38.219 38.219 38.501 -0.282 RESID 61 (N): H 8.050 8.050 7.801 0.249 RESID 62 (N): N 119.459 119.459 117.050 2.409 RESID 62 (N): HA 4.280 4.280 4.563 -0.283 RESID 62 (N): C 175.797 175.797 176.843 -1.046 RESID 62 (N): CA 56.604 56.604 55.877 0.727 RESID 62 (N): CB 38.787 38.787 39.258 -0.471 RESID 62 (N): H 8.041 8.041 7.495 0.546 RESID 63 (A): N 119.724 119.724 122.170 -2.446 RESID 63 (A): HA 3.666 3.666 3.977 -0.311 RESID 63 (A): C 178.412 178.412 178.680 -0.268 RESID 63 (A): CA 55.469 55.469 54.363 1.106 RESID 63 (A): CB 18.577 18.577 17.866 0.711 RESID 63 (A): H 7.879 7.879 7.674 0.205 RESID 64 (H): N 114.572 114.572 119.335 -4.763 RESID 64 (H): HA 3.516 3.516 4.073 -0.557 RESID 64 (H): CA 60.180 60.180 59.261 0.919 RESID 64 (H): CB 29.842 29.842 29.176 0.666 RESID 64 (H): H 8.006 8.006 7.650 0.356 RESID 65 (A): N 122.304 122.304 120.989 1.315 RESID 65 (A): HA 3.478 3.478 3.921 -0.443 RESID 65 (A): C 179.614 179.614 179.334 0.280 RESID 65 (A): CA 54.927 54.927 54.315 0.612 RESID 65 (A): CB 18.014 18.014 18.728 -0.714 RESID 65 (A): H 7.955 7.955 8.123 -0.168 RESID 66 (I): N 116.608 116.608 118.232 -1.624 RESID 66 (I): HA 3.415 3.415 3.797 -0.382 RESID 66 (I): C 176.810 176.810 178.085 -1.275 RESID 66 (I): CA 63.632 63.632 63.295 0.337 RESID 66 (I): CB 37.688 37.688 36.144 1.544 RESID 66 (I): H 7.409 7.409 7.590 -0.181 RESID 67 (L): N 111.695 111.695 118.298 -6.603 RESID 67 (L): HA 3.654 3.654 4.027 -0.373 RESID 67 (L): C 177.460 177.460 178.633 -1.173 RESID 67 (L): CA 56.522 56.522 57.644 -1.122 RESID 67 (L): CB 41.923 41.923 41.615 0.308 RESID 67 (L): H 7.642 7.642 7.556 0.086 RESID 68 (T): N 103.350 103.350 109.215 -5.865 RESID 68 (T): HA 4.052 4.052 4.268 -0.216 RESID 68 (T): C 173.087 173.087 173.932 -0.845 RESID 68 (T): CA 61.460 61.460 62.312 -0.852 RESID 68 (T): CB 69.003 69.003 69.638 -0.635 RESID 68 (T): H 6.992 6.992 7.569 -0.577 RESID 69 (D): N 125.209 125.209 122.932 2.277 RESID 69 (D): HA 4.691 4.691 4.683 0.008 RESID 69 (D): C 174.971 174.971 176.168 -1.197 RESID 69 (D): CA 52.764 52.764 53.458 -0.694 RESID 69 (D): CB 42.661 42.661 42.521 0.140 RESID 69 (D): H 7.134 7.134 7.961 -0.827 RESID 70 (A): N 128.317 128.317 130.328 -2.011 RESID 70 (A): HA 3.890 3.890 4.071 -0.181 RESID 70 (A): C 179.960 179.960 179.053 0.907 RESID 70 (A): CA 55.809 55.809 54.702 1.107 RESID 70 (A): CB 18.483 18.483 18.900 -0.417 RESID 70 (A): H 8.750 8.750 8.810 -0.060 RESID 71 (T): N 113.220 113.220 115.703 -2.483 RESID 71 (T): HA 3.966 3.966 3.970 -0.004 RESID 71 (T): C 177.142 177.142 176.856 0.286 RESID 71 (T): CA 66.023 66.023 66.261 -0.238 RESID 71 (T): CB 68.397 68.397 68.876 -0.479 RESID 71 (T): H 7.955 7.955 8.128 -0.173 RESID 72 (K): N 122.037 122.037 121.697 0.340 RESID 72 (K): HA 3.855 3.855 4.128 -0.273 RESID 72 (K): C 178.334 178.334 179.101 -0.767 RESID 72 (K): CA 59.919 59.919 58.967 0.952 RESID 72 (K): CB 32.946 32.946 32.028 0.918 RESID 72 (K): H 8.253 8.253 8.519 -0.266 RESID 73 (R): N 120.463 120.463 119.227 1.236 RESID 73 (R): HA 3.639 3.639 4.230 -0.591 RESID 73 (R): C 177.355 177.355 178.320 -0.965 RESID 73 (R): CA 60.655 60.655 58.704 1.951 RESID 73 (R): CB 28.808 28.808 29.628 -0.820 RESID 73 (R): H 9.232 9.232 8.320 0.912 RESID 74 (N): N 114.968 114.968 116.313 -1.345 RESID 74 (N): HA 4.420 4.420 4.618 -0.198 RESID 74 (N): C 177.960 177.960 176.819 1.141 RESID 74 (N): CA 56.604 56.604 55.641 0.963 RESID 74 (N): CB 38.661 38.661 38.039 0.622 RESID 74 (N): H 7.537 7.537 7.431 0.106 RESID 75 (I): N 118.531 118.531 120.419 -1.888 RESID 75 (I): HA 3.660 3.660 3.953 -0.293 RESID 75 (I): C 177.160 177.160 177.285 -0.125 RESID 75 (I): CA 65.134 65.134 62.589 2.545 RESID 75 (I): CB 38.671 38.671 38.130 0.541 RESID 75 (I): H 7.287 7.287 7.756 -0.469 RESID 76 (Y): N 122.674 122.674 122.515 0.159 RESID 76 (Y): HA 3.885 3.885 4.310 -0.425 RESID 76 (Y): C 177.613 177.613 177.258 0.355 RESID 76 (Y): CA 61.717 61.717 60.982 0.735 RESID 76 (Y): CB 39.310 39.310 38.231 1.079 RESID 76 (Y): H 8.933 8.933 8.592 0.341 RESID 77 (D): N 116.921 116.921 117.261 -0.340 RESID 77 (D): HA 4.420 4.420 4.089 0.331 RESID 77 (D): C 177.863 177.863 176.653 1.210 RESID 77 (D): CA 56.621 56.621 55.728 0.893 RESID 77 (D): CB 39.726 39.726 40.733 -1.007 RESID 77 (D): H 9.003 9.003 7.796 1.207 RESID 78 (K): N 117.429 117.429 118.316 -0.887 RESID 78 (K): HA 3.933 3.933 4.098 -0.165 RESID 78 (K): C 177.446 177.446 175.775 1.671 RESID 78 (K): CA 58.137 58.137 57.288 0.848 RESID 78 (K): CB 33.982 33.982 34.307 -0.326 RESID 78 (K): H 7.036 7.036 7.766 -0.730 RESID 79 (Y): N 115.750 115.750 118.449 -2.699 RESID 79 (Y): HA 4.659 4.659 4.659 -0.000 RESID 79 (Y): C 175.863 175.863 175.844 0.019 RESID 79 (Y): CA 56.617 56.617 56.520 0.097 RESID 79 (Y): CB 42.109 42.109 39.676 2.433 RESID 79 (Y): H 8.381 8.381 8.423 -0.042 RESID 80 (G): N 110.036 110.036 110.153 -0.117 RESID 80 (G): C 174.776 174.776 175.412 -0.636 RESID 80 (G): CA 45.309 45.309 45.221 0.088 RESID 80 (G): H 8.256 8.256 8.555 -0.299 RESID 81 (S): N 123.218 123.218 115.950 7.268 RESID 81 (S): HA 4.238 4.238 4.437 -0.199 RESID 81 (S): C 178.239 178.239 176.873 1.366 RESID 81 (S): CA 65.413 65.413 60.770 4.643 RESID 81 (S): CB 63.134 63.134 63.085 0.049 RESID 81 (S): H 9.624 9.624 8.518 1.106 RESID 82 (L): N 123.646 123.646 121.528 2.118 RESID 82 (L): HA 4.237 4.237 4.219 0.018 RESID 82 (L): C 178.015 178.015 178.059 -0.044 RESID 82 (L): CA 58.128 58.128 57.880 0.248 RESID 82 (L): CB 41.623 41.623 41.420 0.203 RESID 82 (L): H 9.236 9.236 7.803 1.433 RESID 83 (G): N 105.974 105.974 106.622 -0.648 RESID 83 (G): C 174.858 174.858 176.520 -1.662 RESID 83 (G): CA 47.774 47.774 47.356 0.418 RESID 83 (G): H 7.515 7.515 8.391 -0.876 RESID 84 (L): N 119.433 119.433 121.863 -2.430 RESID 84 (L): HA 4.069 4.069 4.199 -0.130 RESID 84 (L): C 179.079 179.079 178.304 0.775 RESID 84 (L): CA 57.585 57.585 57.002 0.583 RESID 84 (L): CB 41.471 41.471 41.862 -0.391 RESID 84 (L): H 7.778 7.778 7.945 -0.167 RESID 85 (Y): N 121.542 121.542 121.556 -0.014 RESID 85 (Y): HA 4.232 4.232 4.067 0.165 RESID 85 (Y): C 177.459 177.459 177.253 0.206 RESID 85 (Y): CA 61.132 61.132 61.377 -0.245 RESID 85 (Y): CB 38.557 38.557 38.170 0.387 RESID 85 (Y): H 7.896 7.896 8.207 -0.311 RESID 86 (V): N 120.172 120.172 117.145 3.027 RESID 86 (V): HA 3.227 3.227 3.585 -0.358 RESID 86 (V): C 178.004 178.004 177.218 0.786 RESID 86 (V): CA 66.465 66.465 63.753 2.712 RESID 86 (V): CB 31.405 31.405 31.817 -0.412 RESID 86 (V): H 8.490 8.490 7.769 0.721 RESID 87 (A): N 121.524 121.524 122.951 -1.427 RESID 87 (A): HA 3.691 3.691 4.197 -0.506 RESID 87 (A): C 179.885 179.885 178.845 1.040 RESID 87 (A): CA 54.528 54.528 55.160 -0.631 RESID 87 (A): CB 18.190 18.190 18.887 -0.697 RESID 87 (A): H 8.338 8.338 8.041 0.297 RESID 88 (E): N 117.850 117.850 117.134 0.716 RESID 88 (E): HA 3.859 3.859 4.107 -0.248 RESID 88 (E): C 178.059 178.059 178.364 -0.305 RESID 88 (E): CA 58.750 58.750 58.509 0.241 RESID 88 (E): CB 29.509 29.509 29.308 0.201 RESID 88 (E): H 7.794 7.794 8.547 -0.753 RESID 89 (Q): N 116.020 116.020 117.313 -1.293 RESID 89 (Q): HA 3.661 3.661 4.068 -0.407 RESID 89 (Q): C 177.587 177.587 176.538 1.049 RESID 89 (Q): CA 57.104 57.104 57.698 -0.594 RESID 89 (Q): CB 28.684 28.684 29.075 -0.391 RESID 89 (Q): H 7.708 7.708 7.921 -0.213 RESID 90 (F): N 114.406 114.406 115.983 -1.577 RESID 90 (F): HA 4.703 4.703 4.656 0.047 RESID 90 (F): C 176.259 176.259 175.400 0.859 RESID 90 (F): CA 57.368 57.368 59.086 -1.718 RESID 90 (F): CB 40.165 40.165 41.772 -1.607 RESID 90 (F): H 8.227 8.227 7.665 0.562 RESID 91 (G): N 111.190 111.190 108.104 3.086 RESID 91 (G): C 175.285 175.285 173.621 1.664 RESID 91 (G): CA 45.021 45.021 44.925 0.096 RESID 91 (G): H 7.630 7.630 7.674 -0.044 RESID 92 (E): N 123.544 123.544 125.283 -1.739 RESID 92 (E): HA 3.807 3.807 3.978 -0.171 RESID 92 (E): C 177.916 177.916 177.462 0.454 RESID 92 (E): CA 59.398 59.398 59.807 -0.409 RESID 92 (E): CB 29.534 29.534 30.154 -0.620 RESID 92 (E): H 8.799 8.799 8.804 -0.005 RESID 93 (E): N 118.412 118.412 117.457 0.955 RESID 93 (E): HA 4.185 4.185 4.080 0.105 RESID 93 (E): C 176.779 176.779 177.301 -0.522 RESID 93 (E): CA 57.821 57.821 59.021 -1.200 RESID 93 (E): CB 28.796 28.796 29.097 -0.301 RESID 93 (E): H 9.413 9.413 8.726 0.687 RESID 94 (N): N 116.594 116.594 117.233 -0.639 RESID 94 (N): HA 4.915 4.915 4.703 0.212 RESID 94 (N): C 175.691 175.691 177.489 -1.798 RESID 94 (N): CA 53.301 53.301 54.470 -1.169 RESID 94 (N): CB 39.786 39.786 39.843 -0.057 RESID 94 (N): H 7.826 7.826 7.864 -0.038 RESID 95 (V): N 120.021 120.021 115.822 4.199 RESID 95 (V): HA 3.681 3.681 4.117 -0.436 RESID 95 (V): C 176.290 176.290 177.940 -1.650 RESID 95 (V): CA 65.581 65.581 64.859 0.722 RESID 95 (V): CB 32.012 32.012 32.268 -0.256 RESID 95 (V): H 7.375 7.375 7.951 -0.576 RESID 96 (N): N 116.386 116.386 119.788 -3.402 RESID 96 (N): HA 4.437 4.437 4.675 -0.238 RESID 96 (N): C 176.755 176.755 176.761 -0.006 RESID 96 (N): CA 55.782 55.782 56.083 -0.301 RESID 96 (N): CB 38.094 38.094 38.536 -0.442 RESID 96 (N): H 8.336 8.336 7.917 0.419 RESID 97 (T): N 111.167 111.167 112.650 -1.483 RESID 97 (T): HA 3.978 3.978 4.216 -0.238 RESID 97 (T): C 174.623 174.623 175.049 -0.426 RESID 97 (T): CA 63.526 63.526 64.008 -0.482 RESID 97 (T): CB 69.072 69.072 68.863 0.209 RESID 97 (T): H 7.561 7.561 8.032 -0.471 RESID 98 (Y): N 120.595 120.595 119.298 1.297 RESID 98 (Y): HA 3.959 3.959 4.420 -0.461 RESID 98 (Y): C 175.446 175.446 174.839 0.607 RESID 98 (Y): CA 59.747 59.747 58.789 0.958 RESID 98 (Y): CB 39.033 39.033 39.646 -0.613 RESID 98 (Y): H 7.493 7.493 7.776 -0.283 RESID 99 (F): N 117.597 117.597 116.588 1.009 RESID 99 (F): HA 4.467 4.467 4.478 -0.011 RESID 99 (F): C 174.617 174.617 175.334 -0.717 RESID 99 (F): CA 58.158 58.158 57.676 0.482 RESID 99 (F): CB 40.378 40.378 39.956 0.422 RESID 99 (F): H 7.391 7.391 7.462 -0.071 N HA C CA CB H RESID 2 (A): 4.101 0.032 0.027 0.655 -0.290 0.429 RESID 3 (D): -2.961 -0.025 -1.354 0.066 -1.404 -0.407 RESID 4 (Q): 0.646 0.106 -0.774 -1.088 1.006 -0.411 RESID 5 (R): 3.728 -0.007 -1.015 -0.118 0.008 -0.053 RESID 6 (Q): 1.713 0.039 0.067 -1.157 1.209 0.377 RESID 7 (R): -1.885 -0.242 0.360 -0.084 0.952 -0.169 RESID 8 (S): 0.836 0.045 -1.084 -1.331 2.999 0.631 RESID 12 (S): 0.263 -0.371 0.108 0.995 0.807 -0.251 RESID 13 (G): 7.700 ----- -2.440 0.486 ----- 2.063 RESID 14 (E): -5.281 0.448 2.168 -1.288 4.635 0.227 RESID 15 (S): 7.548 -0.104 2.196 5.533 -1.279 2.403 RESID 16 (L): 1.169 0.037 0.523 -0.811 -0.188 1.703 RESID 17 (Y): 1.808 -0.930 1.128 3.090 -0.130 -1.016 RESID 18 (H): -1.278 0.142 ----- -0.475 -2.880 0.386 RESID 19 (V): 3.697 -0.081 -0.272 -0.099 -0.747 -0.104 RESID 20 (L): 3.680 -0.334 -1.045 -0.612 -0.109 -0.644 RESID 21 (G): 0.268 ----- 0.413 1.005 ----- 0.091 RESID 22 (L): -1.316 0.003 0.763 -1.260 0.557 0.238 RESID 23 (D): -1.664 -0.165 -1.103 -1.535 1.105 -0.533 RESID 24 (K): -4.119 -1.686 0.405 -0.623 2.630 -0.822 RESID 25 (N): -2.992 -0.267 -0.413 -0.765 -1.223 -0.421 RESID 26 (A): 0.185 -0.141 1.366 1.520 0.784 -0.072 RESID 27 (T): 3.154 0.293 -0.482 -0.186 1.198 0.771 RESID 28 (S): 1.580 -0.276 1.844 1.662 0.007 0.376 RESID 29 (D): -1.485 -0.338 0.531 1.024 -1.360 0.242 RESID 30 (D): 0.249 -0.171 0.451 0.027 -0.191 0.287 RESID 31 (I): 2.193 -0.194 -0.806 0.555 1.411 0.337 RESID 32 (K): 0.928 -0.351 -0.559 2.152 0.516 0.710 RESID 33 (K): -1.134 -0.229 0.358 1.484 1.031 0.621 RESID 34 (S): 0.754 0.049 1.300 0.983 0.276 -0.360 RESID 35 (Y): -1.320 -0.549 -1.264 1.639 0.131 0.672 RESID 36 (R): -2.421 0.157 0.463 -0.173 -0.330 -0.400 RESID 37 (K): -0.639 -0.097 1.598 0.582 0.738 -0.407 RESID 38 (L): 3.222 -0.532 1.502 1.825 0.633 0.906 RESID 39 (A): -0.467 -0.176 -0.846 0.730 -1.687 1.283 RESID 40 (L): -0.853 -0.543 1.620 0.895 1.748 -0.804 RESID 41 (K): 0.760 -0.334 1.759 1.375 -0.241 -0.869 RESID 42 (Y): -3.156 -0.114 -1.419 0.560 -1.143 -0.121 RESID 43 (H): -0.940 -0.689 ----- 2.049 -0.426 -0.390 RESID 44 (P): ----- -0.380 1.299 0.458 -0.642 ----- RESID 45 (D): 3.872 -0.065 0.277 0.206 -0.613 1.833 RESID 46 (K): -0.233 0.026 -1.189 -1.890 -0.928 -0.382 RESID 47 (N): -0.904 -0.054 -1.551 0.452 2.008 -0.356 RESID 48 (P): ----- -0.237 -0.147 0.270 -0.690 ----- RESID 49 (D): -0.383 0.095 -0.243 -0.680 0.042 -0.010 RESID 50 (N): -3.136 0.069 0.038 -0.621 0.143 -0.478 RESID 51 (P): ----- -0.040 -0.220 0.423 -0.403 ----- RESID 52 (E): -1.327 0.120 0.323 -0.177 0.261 -0.342 RESID 53 (A): 0.412 -0.320 -0.865 -0.042 -0.333 -0.867 RESID 54 (A): -1.598 0.231 1.531 -0.223 -0.412 -0.118 RESID 55 (D): 2.159 0.021 0.397 0.059 -0.484 0.342 RESID 56 (K): 1.619 0.037 0.038 -0.381 -0.829 -0.267 RESID 57 (F): 0.334 -0.155 0.299 0.439 0.018 0.037 RESID 58 (K): -0.547 -0.142 1.357 1.055 -0.144 0.182 RESID 59 (E): 1.274 -0.073 1.175 0.609 0.089 0.007 RESID 60 (I): 4.065 -0.152 0.440 1.303 0.767 0.223 RESID 61 (N): 2.717 -0.027 1.764 0.812 -0.282 0.249 RESID 62 (N): 2.409 -0.283 -1.046 0.727 -0.471 0.546 RESID 63 (A): -2.446 -0.311 -0.268 1.106 0.711 0.205 RESID 64 (H): -4.763 -0.557 ----- 0.919 0.666 0.356 RESID 65 (A): 1.315 -0.443 0.280 0.612 -0.714 -0.168 RESID 66 (I): -1.624 -0.382 -1.275 0.337 1.544 -0.181 RESID 67 (L): -6.603 -0.373 -1.173 -1.122 0.308 0.086 RESID 68 (T): -5.865 -0.216 -0.845 -0.852 -0.635 -0.577 RESID 69 (D): 2.277 0.008 -1.197 -0.694 0.140 -0.827 RESID 70 (A): -2.011 -0.181 0.907 1.107 -0.417 -0.060 RESID 71 (T): -2.483 -0.004 0.286 -0.238 -0.479 -0.173 RESID 72 (K): 0.340 -0.273 -0.767 0.952 0.918 -0.266 RESID 73 (R): 1.236 -0.591 -0.965 1.951 -0.820 0.912 RESID 74 (N): -1.345 -0.198 1.141 0.963 0.622 0.106 RESID 75 (I): -1.888 -0.293 -0.125 2.545 0.541 -0.469 RESID 76 (Y): 0.159 -0.425 0.355 0.735 1.079 0.341 RESID 77 (D): -0.340 0.331 1.210 0.893 -1.007 1.207 RESID 78 (K): -0.887 -0.165 1.671 0.848 -0.326 -0.730 RESID 79 (Y): -2.699 -0.000 0.019 0.097 2.433 -0.042 RESID 80 (G): -0.117 ----- -0.636 0.088 ----- -0.299 RESID 81 (S): 7.268 -0.199 1.366 4.643 0.049 1.106 RESID 82 (L): 2.118 0.018 -0.044 0.248 0.203 1.433 RESID 83 (G): -0.648 ----- -1.662 0.418 ----- -0.876 RESID 84 (L): -2.430 -0.130 0.775 0.583 -0.391 -0.167 RESID 85 (Y): -0.014 0.165 0.206 -0.245 0.387 -0.311 RESID 86 (V): 3.027 -0.358 0.786 2.712 -0.412 0.721 RESID 87 (A): -1.427 -0.506 1.040 -0.631 -0.697 0.297 RESID 88 (E): 0.716 -0.248 -0.305 0.241 0.201 -0.753 RESID 89 (Q): -1.293 -0.407 1.049 -0.594 -0.391 -0.213 RESID 90 (F): -1.577 0.047 0.859 -1.718 -1.607 0.562 RESID 91 (G): 3.086 ----- 1.664 0.096 ----- -0.044 RESID 92 (E): -1.739 -0.171 0.454 -0.409 -0.620 -0.005 RESID 93 (E): 0.955 0.105 -0.522 -1.200 -0.301 0.687 RESID 94 (N): -0.639 0.212 -1.798 -1.169 -0.057 -0.038 RESID 95 (V): 4.199 -0.436 -1.650 0.722 -0.256 -0.576 RESID 96 (N): -3.402 -0.238 -0.006 -0.301 -0.442 0.419 RESID 97 (T): -1.483 -0.238 -0.426 -0.482 0.209 -0.471 RESID 98 (Y): 1.297 -0.461 0.607 0.958 -0.613 -0.283 RESID 99 (F): 1.009 -0.011 -0.717 0.482 0.422 -0.071 DATA CS_STAT_INFO N RMS: 2.652 ppm Count: 92 Average Difference: -0.090 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 101 Average Difference: 0.184 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 93 Average Difference: -0.059 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 96 Average Difference: -0.403 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 91 Average Difference: -0.088 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 92 Average Difference: -0.086 +/- 0.664 ppm