For BMRB entry 25148: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.174 -0.036 RESID 4 (E): C 179.152 179.152 178.172 0.980 RESID 4 (E): CA 59.566 59.566 59.178 0.388 RESID 4 (E): CB 29.407 29.407 29.234 0.173 RESID 5 (L): N 121.360 121.360 116.410 4.950 RESID 5 (L): HA 4.195 4.195 4.108 0.087 RESID 5 (L): C 178.179 178.179 178.256 -0.077 RESID 5 (L): CA 57.830 57.830 57.590 0.240 RESID 5 (L): CB 41.630 41.630 41.221 0.409 RESID 5 (L): H 7.877 7.877 7.876 0.001 RESID 6 (L): N 118.058 118.058 119.074 -1.016 RESID 6 (L): HA 3.919 3.919 3.887 0.032 RESID 6 (L): C 180.274 180.274 179.203 1.071 RESID 6 (L): CA 58.221 58.221 57.620 0.601 RESID 6 (L): CB 40.684 40.684 41.100 -0.416 RESID 6 (L): H 7.685 7.685 7.519 0.166 RESID 7 (D): N 120.662 120.662 118.303 2.359 RESID 7 (D): HA 4.416 4.416 4.476 -0.060 RESID 7 (D): C 178.738 178.738 177.881 0.857 RESID 7 (D): CA 57.519 57.519 56.105 1.415 RESID 7 (D): CB 40.167 40.167 40.882 -0.715 RESID 7 (D): H 8.427 8.427 7.680 0.747 RESID 8 (A): N 122.612 122.612 123.035 -0.423 RESID 8 (A): HA 4.146 4.146 4.047 0.099 RESID 8 (A): C 180.787 180.787 179.897 0.890 RESID 8 (A): CA 55.165 55.165 55.158 0.007 RESID 8 (A): CB 17.711 17.711 18.396 -0.685 RESID 8 (A): H 7.847 7.847 7.766 0.081 RESID 9 (L): N 116.977 116.977 117.364 -0.387 RESID 9 (L): HA 4.115 4.115 3.899 0.216 RESID 9 (L): C 179.510 179.510 179.336 0.174 RESID 9 (L): CA 57.468 57.468 57.943 -0.475 RESID 9 (L): CB 41.203 41.203 41.571 -0.367 RESID 9 (L): H 8.256 8.256 7.940 0.316 RESID 10 (T): N 118.764 118.764 116.493 2.271 RESID 10 (T): HA 4.487 4.487 3.934 0.553 RESID 10 (T): C 176.567 176.567 176.843 -0.276 RESID 10 (T): CA 68.768 68.768 67.157 1.611 RESID 10 (T): CB 66.961 66.961 68.749 -1.788 RESID 10 (T): H 8.218 8.218 7.381 0.837 RESID 11 (I): N 122.555 122.555 120.022 2.533 RESID 11 (I): HA 3.779 3.779 3.723 0.056 RESID 11 (I): C 177.793 177.793 177.511 0.282 RESID 11 (I): CA 64.695 64.695 64.939 -0.244 RESID 11 (I): CB 37.856 37.856 37.702 0.154 RESID 11 (I): H 7.632 7.632 7.744 -0.112 RESID 12 (L): N 120.469 120.469 117.731 2.738 RESID 12 (L): HA 4.065 4.065 4.106 -0.041 RESID 12 (L): C 179.139 179.139 179.274 -0.135 RESID 12 (L): CA 57.944 57.944 56.987 0.957 RESID 12 (L): CB 42.170 42.170 41.542 0.628 RESID 12 (L): H 7.951 7.951 7.504 0.447 RESID 13 (E): N 119.669 119.669 120.677 -1.008 RESID 13 (E): HA 4.183 4.183 4.009 0.174 RESID 13 (E): C 179.007 179.007 177.729 1.278 RESID 13 (E): CA 59.703 59.703 58.918 0.785 RESID 13 (E): CB 30.110 30.110 29.488 0.622 RESID 13 (E): H 8.003 8.003 7.906 0.097 RESID 14 (K): N 118.935 118.935 116.791 2.144 RESID 14 (K): HA 4.124 4.124 4.066 0.058 RESID 14 (K): CA 58.847 58.847 57.692 1.155 RESID 14 (K): CB 33.053 33.053 32.762 0.291 RESID 14 (K): H 7.862 7.862 7.429 0.433 RESID 15 (E): HA 3.693 3.693 4.346 -0.653 RESID 15 (E): CA 56.688 56.688 54.950 1.738 RESID 15 (E): CB 32.204 32.204 30.088 2.116 RESID 16 (K): HA 4.678 4.678 4.246 0.432 RESID 16 (K): CA 55.135 55.135 56.737 -1.602 RESID 16 (K): CB 34.049 34.049 32.075 1.974 RESID 17 (G): CA 46.541 46.541 45.260 1.281 RESID 18 (I): N 115.364 115.364 121.657 -6.293 RESID 18 (I): HA 4.079 4.079 4.167 -0.088 RESID 18 (I): C 174.751 174.751 175.178 -0.427 RESID 18 (I): CA 60.333 60.333 59.954 0.379 RESID 18 (I): CB 39.044 39.044 37.092 1.952 RESID 18 (I): H 8.203 8.203 7.516 0.687 RESID 19 (S): N 119.891 119.891 119.992 -0.101 RESID 19 (S): HA 4.362 4.362 4.400 -0.038 RESID 19 (S): CA 58.476 58.476 58.893 -0.417 RESID 19 (S): CB 63.533 63.533 63.885 -0.352 RESID 19 (S): H 8.253 8.253 8.378 -0.125 RESID 20 (K): N 124.782 124.782 128.419 -3.637 RESID 20 (K): HA 4.137 4.137 4.094 0.043 RESID 20 (K): C 177.889 177.889 177.479 0.410 RESID 20 (K): CA 59.485 59.485 59.057 0.428 RESID 20 (K): CB 32.711 32.711 32.039 0.672 RESID 20 (K): H 8.918 8.918 8.750 0.168 RESID 21 (E): N 117.831 117.831 118.512 -0.681 RESID 21 (E): HA 3.957 3.957 4.042 -0.085 RESID 21 (E): C 178.822 178.822 178.493 0.329 RESID 21 (E): CA 59.529 59.529 58.816 0.713 RESID 21 (E): CB 29.237 29.237 28.839 0.398 RESID 21 (E): H 8.361 8.361 8.714 -0.353 RESID 22 (I): N 118.690 118.690 119.120 -0.430 RESID 22 (I): HA 3.884 3.884 3.951 -0.067 RESID 22 (I): C 179.247 179.247 177.451 1.796 RESID 22 (I): CA 63.735 63.735 63.987 -0.252 RESID 22 (I): CB 37.415 37.415 38.207 -0.792 RESID 22 (I): H 7.353 7.353 7.346 0.007 RESID 23 (I): N 120.880 120.880 120.818 0.062 RESID 23 (I): HA 3.733 3.733 3.736 -0.003 RESID 23 (I): C 177.817 177.817 177.988 -0.171 RESID 23 (I): CA 64.172 64.172 63.584 0.588 RESID 23 (I): CB 36.473 36.473 36.807 -0.334 RESID 23 (I): H 7.571 7.571 7.128 0.443 RESID 24 (I): N 121.460 121.460 118.719 2.741 RESID 24 (I): HA 3.486 3.486 3.619 -0.133 RESID 24 (I): C 177.759 177.759 177.634 0.125 RESID 24 (I): CA 66.641 66.641 65.972 0.669 RESID 24 (I): CB 37.307 37.307 37.346 -0.039 RESID 24 (I): H 8.709 8.709 7.745 0.964 RESID 25 (E): N 119.323 119.323 119.184 0.139 RESID 25 (E): HA 4.177 4.177 4.388 -0.211 RESID 25 (E): C 179.348 179.348 178.766 0.582 RESID 25 (E): CA 59.951 59.951 58.825 1.125 RESID 25 (E): CB 29.340 29.340 29.248 0.092 RESID 25 (E): H 8.048 8.048 7.660 0.388 RESID 26 (A): N 122.390 122.390 122.730 -0.340 RESID 26 (A): HA 4.325 4.325 4.108 0.217 RESID 26 (A): C 181.440 181.440 179.709 1.731 RESID 26 (A): CA 54.935 54.935 54.925 0.010 RESID 26 (A): CB 17.834 17.834 18.290 -0.456 RESID 26 (A): H 7.768 7.768 7.870 -0.102 RESID 27 (I): N 122.342 122.342 119.741 2.601 RESID 27 (I): HA 3.575 3.575 3.607 -0.032 RESID 27 (I): C 177.541 177.541 178.067 -0.526 RESID 27 (I): CA 66.536 66.536 65.631 0.905 RESID 27 (I): CB 37.886 37.886 37.710 0.176 RESID 27 (I): H 8.805 8.805 7.545 1.260 RESID 28 (E): N 120.188 120.188 119.384 0.804 RESID 28 (E): HA 3.687 3.687 3.890 -0.203 RESID 28 (E): C 178.707 178.707 178.990 -0.283 RESID 28 (E): CA 61.458 61.458 59.925 1.533 RESID 28 (E): CB 29.624 29.624 29.249 0.375 RESID 28 (E): H 8.882 8.882 7.675 1.207 RESID 29 (A): N 119.293 119.293 121.105 -1.812 RESID 29 (A): HA 4.214 4.214 4.056 0.158 RESID 29 (A): C 181.200 181.200 179.728 1.472 RESID 29 (A): CA 55.435 55.435 54.896 0.539 RESID 29 (A): CB 18.090 18.090 18.069 0.021 RESID 29 (A): H 8.065 8.065 7.941 0.124 RESID 30 (A): N 121.729 121.729 121.891 -0.162 RESID 30 (A): HA 4.307 4.307 4.130 0.177 RESID 30 (A): C 181.315 181.315 179.540 1.775 RESID 30 (A): CA 54.594 54.594 54.678 -0.084 RESID 30 (A): CB 18.704 18.704 18.369 0.336 RESID 30 (A): H 8.099 8.099 7.544 0.555 RESID 31 (L): N 120.900 120.900 121.010 -0.110 RESID 31 (L): HA 4.347 4.347 4.046 0.301 RESID 31 (L): C 179.137 179.137 179.274 -0.137 RESID 31 (L): CA 57.569 57.569 59.288 -1.719 RESID 31 (L): CB 42.353 42.353 41.964 0.389 RESID 31 (L): H 8.863 8.863 8.198 0.665 RESID 32 (I): N 122.410 122.410 118.245 4.165 RESID 32 (I): HA 3.699 3.699 3.687 0.012 RESID 32 (I): C 178.303 178.303 177.663 0.640 RESID 32 (I): CA 66.066 66.066 65.213 0.853 RESID 32 (I): CB 37.882 37.882 37.949 -0.067 RESID 32 (I): H 8.234 8.234 8.492 -0.258 RESID 33 (S): N 114.201 114.201 115.608 -1.407 RESID 33 (S): HA 4.311 4.311 4.173 0.138 RESID 33 (S): C 177.012 177.012 176.634 0.378 RESID 33 (S): CA 61.860 61.860 61.804 0.056 RESID 33 (S): CB 62.508 62.508 63.153 -0.645 RESID 33 (S): H 7.558 7.558 7.772 -0.214 RESID 34 (A): N 122.893 122.893 124.565 -1.672 RESID 34 (A): HA 4.215 4.215 4.138 0.077 RESID 34 (A): C 180.814 180.814 179.173 1.641 RESID 34 (A): CA 55.283 55.283 54.899 0.384 RESID 34 (A): CB 18.273 18.273 18.370 -0.097 RESID 34 (A): H 8.409 8.409 8.148 0.261 RESID 35 (Y): N 120.259 120.259 118.995 1.264 RESID 35 (Y): HA 4.393 4.393 4.418 -0.025 RESID 35 (Y): C 177.892 177.892 177.882 0.010 RESID 35 (Y): CA 63.071 63.071 60.291 2.780 RESID 35 (Y): CB 38.021 38.021 39.000 -0.979 RESID 35 (Y): H 8.975 8.975 8.132 0.843 RESID 36 (K): N 120.942 120.942 121.063 -0.121 RESID 36 (K): HA 4.032 4.032 4.053 -0.021 RESID 36 (K): C 177.797 177.797 178.878 -1.081 RESID 36 (K): CA 59.900 59.900 59.283 0.617 RESID 36 (K): CB 32.429 32.429 32.200 0.229 RESID 36 (K): H 8.654 8.654 8.097 0.557 RESID 37 (R): N 115.139 115.139 117.211 -2.072 RESID 37 (R): HA 4.101 4.101 4.049 0.052 RESID 37 (R): C 177.517 177.517 178.140 -0.623 RESID 37 (R): CA 58.276 58.276 58.362 -0.086 RESID 37 (R): CB 31.014 31.014 29.404 1.611 RESID 37 (R): H 8.138 8.138 7.733 0.405 RESID 38 (N): N 112.555 112.555 116.945 -4.390 RESID 38 (N): HA 4.540 4.540 4.209 0.331 RESID 38 (N): C 173.994 173.994 175.173 -1.179 RESID 38 (N): CA 54.722 54.722 55.284 -0.562 RESID 38 (N): CB 42.077 42.077 38.837 3.240 RESID 38 (N): H 7.426 7.426 7.559 -0.133 RESID 39 (F): N 116.711 116.711 115.875 0.836 RESID 39 (F): HA 4.569 4.569 4.757 -0.188 RESID 39 (F): CA 58.913 58.913 56.339 2.574 RESID 39 (F): CB 39.781 39.781 38.407 1.374 RESID 39 (F): H 7.959 7.959 7.385 0.574 RESID 40 (N): HA 4.018 4.018 4.583 -0.565 RESID 40 (N): CA 58.944 58.944 54.993 3.951 RESID 41 (Q): HA 4.298 4.298 4.449 -0.151 RESID 41 (Q): C 175.237 175.237 175.649 -0.412 RESID 41 (Q): CA 57.360 57.360 56.477 0.883 RESID 41 (Q): CB 28.724 28.724 28.101 0.623 RESID 42 (A): N 120.514 120.514 120.940 -0.426 RESID 42 (A): HA 4.622 4.622 4.513 0.109 RESID 42 (A): C 175.922 175.922 176.429 -0.507 RESID 42 (A): CA 51.841 51.841 52.238 -0.397 RESID 42 (A): CB 21.576 21.576 20.550 1.026 RESID 42 (A): H 7.817 7.817 8.068 -0.251 RESID 43 (Q): N 117.594 117.594 116.274 1.320 RESID 43 (Q): HA 4.265 4.265 4.437 -0.172 RESID 43 (Q): C 174.942 174.942 173.881 1.061 RESID 43 (Q): CA 57.047 57.047 55.258 1.789 RESID 43 (Q): CB 30.863 30.863 31.079 -0.216 RESID 43 (Q): H 7.400 7.400 7.537 -0.137 RESID 44 (N): N 120.467 120.467 120.274 0.193 RESID 44 (N): HA 5.005 5.005 4.714 0.291 RESID 44 (N): C 174.365 174.365 173.717 0.648 RESID 44 (N): CA 52.381 52.381 53.197 -0.816 RESID 44 (N): CB 38.177 38.177 39.213 -1.036 RESID 44 (N): H 9.123 9.123 8.666 0.457 RESID 45 (V): N 115.479 115.479 117.346 -1.867 RESID 45 (V): HA 5.376 5.376 4.180 1.196 RESID 45 (V): C 174.908 174.908 173.902 1.006 RESID 45 (V): CA 59.022 59.022 61.684 -2.663 RESID 45 (V): CB 35.776 35.776 35.311 0.465 RESID 45 (V): H 7.732 7.732 8.256 -0.524 RESID 46 (R): N 121.146 121.146 126.114 -4.968 RESID 46 (R): HA 4.566 4.566 4.773 -0.207 RESID 46 (R): C 173.790 173.790 174.587 -0.797 RESID 46 (R): CA 54.762 54.762 54.928 -0.166 RESID 46 (R): CB 33.946 33.946 32.480 1.466 RESID 46 (R): H 8.850 8.850 9.061 -0.211 RESID 47 (V): N 122.339 122.339 125.286 -2.947 RESID 47 (V): HA 4.741 4.741 4.532 0.209 RESID 47 (V): C 173.541 173.541 175.968 -2.427 RESID 47 (V): CA 60.893 60.893 61.336 -0.443 RESID 47 (V): CB 33.563 33.563 32.880 0.683 RESID 47 (V): H 8.444 8.444 8.524 -0.080 RESID 48 (D): N 127.701 127.701 126.366 1.335 RESID 48 (D): HA 4.946 4.946 4.976 -0.030 RESID 48 (D): C 173.744 173.744 174.630 -0.886 RESID 48 (D): CA 52.651 52.651 52.946 -0.295 RESID 48 (D): CB 45.225 45.225 43.699 1.526 RESID 48 (D): H 9.068 9.068 8.712 0.356 RESID 49 (L): N 130.945 130.945 127.019 3.926 RESID 49 (L): HA 4.774 4.774 4.640 0.134 RESID 49 (L): C 174.531 174.531 175.855 -1.324 RESID 49 (L): CA 54.337 54.337 54.437 -0.100 RESID 49 (L): CB 43.192 43.192 44.023 -0.831 RESID 49 (L): H 9.369 9.369 8.028 1.341 RESID 50 (N): N 126.268 126.268 124.067 2.201 RESID 50 (N): HA 4.629 4.629 5.027 -0.398 RESID 50 (N): C 176.602 176.602 175.360 1.242 RESID 50 (N): CA 54.048 54.048 52.733 1.315 RESID 50 (N): CB 39.891 39.891 39.803 0.088 RESID 50 (N): H 8.672 8.672 8.705 -0.033 RESID 51 (R): N 125.897 125.897 124.259 1.638 RESID 51 (R): HA 3.789 3.789 4.243 -0.454 RESID 51 (R): C 175.681 175.681 176.163 -0.482 RESID 51 (R): CA 58.162 58.162 58.520 -0.358 RESID 51 (R): CB 29.944 29.944 29.862 0.082 RESID 51 (R): H 8.984 8.984 8.822 0.162 RESID 52 (E): N 116.733 116.733 117.804 -1.071 RESID 52 (E): HA 4.368 4.368 4.158 0.210 RESID 52 (E): C 178.049 178.049 177.305 0.744 RESID 52 (E): CA 58.048 58.048 57.997 0.051 RESID 52 (E): CB 30.716 30.716 29.205 1.511 RESID 52 (E): H 8.541 8.541 8.269 0.272 RESID 53 (T): N 106.556 106.556 112.595 -6.039 RESID 53 (T): HA 4.424 4.424 4.485 -0.061 RESID 53 (T): C 176.352 176.352 174.978 1.374 RESID 53 (T): CA 61.320 61.320 61.533 -0.213 RESID 53 (T): CB 71.220 71.220 70.122 1.098 RESID 53 (T): H 8.085 8.085 7.673 0.412 RESID 54 (G): N 111.843 111.843 110.499 1.344 RESID 54 (G): C 172.690 172.690 174.360 -1.670 RESID 54 (G): CA 45.417 45.417 46.209 -0.792 RESID 54 (G): H 8.330 8.330 7.703 0.627 RESID 55 (S): N 113.844 113.844 114.087 -0.243 RESID 55 (S): HA 4.279 4.279 4.685 -0.406 RESID 55 (S): C 174.127 174.127 173.107 1.020 RESID 55 (S): CA 59.229 59.229 57.846 1.383 RESID 55 (S): CB 63.939 63.939 65.325 -1.386 RESID 55 (S): H 7.653 7.653 7.554 0.099 RESID 56 (I): N 125.286 125.286 120.239 5.047 RESID 56 (I): HA 5.082 5.082 4.649 0.433 RESID 56 (I): C 175.346 175.346 174.347 0.999 RESID 56 (I): CA 59.967 59.967 60.332 -0.365 RESID 56 (I): CB 40.165 40.165 42.327 -2.162 RESID 56 (I): H 8.478 8.478 8.455 0.023 RESID 57 (R): N 126.332 126.332 127.129 -0.797 RESID 57 (R): HA 4.740 4.740 4.567 0.173 RESID 57 (R): C 173.921 173.921 173.607 0.314 RESID 57 (R): CA 54.311 54.311 53.899 0.412 RESID 57 (R): CB 35.805 35.805 33.312 2.493 RESID 57 (R): H 8.590 8.590 8.337 0.253 RESID 58 (V): N 120.987 120.987 123.236 -2.249 RESID 58 (V): HA 4.334 4.334 4.029 0.305 RESID 58 (V): C 174.204 174.204 174.110 0.094 RESID 58 (V): CA 60.861 60.861 60.649 0.212 RESID 58 (V): CB 33.383 33.383 31.448 1.935 RESID 58 (V): H 8.585 8.585 8.237 0.348 RESID 59 (F): N 124.913 124.913 126.188 -1.275 RESID 59 (F): HA 5.046 5.046 5.329 -0.283 RESID 59 (F): C 174.446 174.446 174.325 0.121 RESID 59 (F): CA 56.695 56.695 55.568 1.127 RESID 59 (F): CB 42.779 42.779 43.310 -0.531 RESID 59 (F): H 8.920 8.920 8.501 0.419 RESID 60 (A): N 124.035 124.035 124.227 -0.192 RESID 60 (A): HA 5.102 5.102 4.802 0.300 RESID 60 (A): C 176.017 176.017 176.270 -0.253 RESID 60 (A): CA 50.083 50.083 50.786 -0.703 RESID 60 (A): CB 22.400 22.400 20.631 1.769 RESID 60 (A): H 9.457 9.457 8.673 0.784 RESID 61 (R): N 121.530 121.530 124.166 -2.636 RESID 61 (R): HA 4.958 4.958 5.080 -0.122 RESID 61 (R): C 176.737 176.737 175.767 0.970 RESID 61 (R): CA 55.375 55.375 55.529 -0.154 RESID 61 (R): CB 31.230 31.230 31.401 -0.171 RESID 61 (R): H 8.447 8.447 8.668 -0.221 RESID 62 (K): N 124.784 124.784 125.820 -1.036 RESID 62 (K): HA 4.709 4.709 4.488 0.221 RESID 62 (K): C 173.899 173.899 174.869 -0.970 RESID 62 (K): CA 54.812 54.812 54.965 -0.153 RESID 62 (K): CB 37.147 37.147 35.889 1.258 RESID 62 (K): H 9.137 9.137 7.985 1.152 RESID 63 (D): N 122.552 122.552 123.342 -0.790 RESID 63 (D): HA 4.877 4.877 4.758 0.119 RESID 63 (D): C 175.560 175.560 176.400 -0.840 RESID 63 (D): CA 54.576 54.576 54.131 0.445 RESID 63 (D): CB 42.841 42.841 41.259 1.582 RESID 63 (D): H 8.334 8.334 8.716 -0.382 RESID 64 (V): N 123.109 123.109 126.635 -3.526 RESID 64 (V): HA 4.557 4.557 4.493 0.064 RESID 64 (V): C 177.260 177.260 175.428 1.832 RESID 64 (V): CA 62.268 62.268 63.392 -1.124 RESID 64 (V): CB 30.348 30.348 30.859 -0.511 RESID 64 (V): H 8.693 8.693 7.999 0.694 RESID 65 (V): N 122.320 122.320 121.491 0.829 RESID 65 (V): HA 4.939 4.939 4.577 0.362 RESID 65 (V): C 174.754 174.754 175.320 -0.566 RESID 65 (V): CA 59.173 59.173 59.358 -0.186 RESID 65 (V): CB 36.289 36.289 35.496 0.793 RESID 65 (V): H 8.656 8.656 8.400 0.256 RESID 66 (D): N 119.805 119.805 123.260 -3.455 RESID 66 (D): HA 4.499 4.499 4.328 0.171 RESID 66 (D): C 176.565 176.565 175.596 0.969 RESID 66 (D): CA 57.236 57.236 56.488 0.748 RESID 66 (D): CB 41.662 41.662 41.224 0.438 RESID 66 (D): H 8.628 8.628 8.895 -0.267 RESID 67 (E): N 117.604 117.604 117.021 0.583 RESID 67 (E): HA 4.350 4.350 4.307 0.043 RESID 67 (E): C 173.736 173.736 174.217 -0.481 RESID 67 (E): CA 55.203 55.203 54.591 0.612 RESID 67 (E): CB 32.240 32.240 32.314 -0.074 RESID 67 (E): H 7.525 7.525 7.847 -0.322 RESID 68 (V): N 125.774 125.774 124.071 1.703 RESID 68 (V): HA 3.578 3.578 3.714 -0.136 RESID 68 (V): C 175.885 175.885 175.415 0.470 RESID 68 (V): CA 63.397 63.397 64.543 -1.147 RESID 68 (V): CB 32.452 32.452 31.593 0.859 RESID 68 (V): H 8.573 8.573 8.384 0.189 RESID 69 (Y): N 129.859 129.859 124.411 5.448 RESID 69 (Y): HA 4.642 4.642 4.564 0.078 RESID 69 (Y): C 176.100 176.100 175.837 0.263 RESID 69 (Y): CA 59.092 59.092 58.403 0.689 RESID 69 (Y): CB 39.830 39.830 40.090 -0.260 RESID 69 (Y): H 9.801 9.801 7.878 1.923 RESID 70 (D): N 120.204 120.204 119.114 1.090 RESID 70 (D): HA 4.772 4.772 4.863 -0.091 RESID 70 (D): C 176.622 176.622 176.708 -0.086 RESID 70 (D): CA 52.885 52.885 53.413 -0.528 RESID 70 (D): CB 41.878 41.878 41.048 0.830 RESID 70 (D): H 8.348 8.348 8.086 0.262 RESID 71 (Q): N 125.440 125.440 122.857 2.583 RESID 71 (Q): HA 4.315 4.315 4.053 0.262 RESID 71 (Q): C 175.819 175.819 176.818 -0.999 RESID 71 (Q): CA 57.914 57.914 58.302 -0.388 RESID 71 (Q): CB 28.307 28.307 28.450 -0.143 RESID 71 (Q): H 9.097 9.097 8.882 0.215 RESID 72 (R): N 116.306 116.306 115.991 0.315 RESID 72 (R): HA 4.252 4.252 4.156 0.096 RESID 72 (R): C 178.087 178.087 175.983 2.104 RESID 72 (R): CA 58.532 58.532 57.496 1.036 RESID 72 (R): CB 30.143 30.143 30.780 -0.637 RESID 72 (R): H 8.534 8.534 8.300 0.234 RESID 73 (L): N 116.734 116.734 114.764 1.970 RESID 73 (L): HA 4.621 4.621 4.643 -0.022 RESID 73 (L): C 175.946 175.946 175.139 0.807 RESID 73 (L): CA 55.250 55.250 55.236 0.014 RESID 73 (L): CB 46.960 46.960 44.859 2.101 RESID 73 (L): H 7.460 7.460 7.395 0.065 RESID 74 (E): N 118.787 118.787 121.780 -2.993 RESID 74 (E): HA 5.403 5.403 4.581 0.822 RESID 74 (E): C 173.709 173.709 173.918 -0.209 RESID 74 (E): CA 54.914 54.914 56.335 -1.421 RESID 74 (E): CB 35.053 35.053 34.041 1.012 RESID 74 (E): H 7.752 7.752 8.280 -0.528 RESID 75 (I): N 119.803 119.803 120.767 -0.964 RESID 75 (I): HA 4.507 4.507 4.570 -0.063 RESID 75 (I): C 172.126 172.126 173.690 -1.564 RESID 75 (I): CA 58.664 58.664 60.405 -1.741 RESID 75 (I): CB 42.560 42.560 41.920 0.640 RESID 75 (I): H 8.975 8.975 8.266 0.709 RESID 76 (S): N 123.236 123.236 123.839 -0.603 RESID 76 (S): HA 4.505 4.505 4.738 -0.233 RESID 76 (S): C 176.145 176.145 175.826 0.319 RESID 76 (S): CA 58.108 58.108 57.948 0.160 RESID 76 (S): CB 65.000 65.000 64.019 0.981 RESID 76 (S): H 8.810 8.810 8.630 0.180 RESID 77 (I): N 120.629 120.629 127.308 -6.679 RESID 77 (I): HA 3.935 3.935 3.783 0.152 RESID 77 (I): C 175.806 175.806 176.664 -0.858 RESID 77 (I): CA 61.928 61.928 63.878 -1.950 RESID 77 (I): CB 38.031 38.031 38.364 -0.333 RESID 77 (I): H 8.321 8.321 8.155 0.166 RESID 78 (E): N 121.032 121.032 117.212 3.820 RESID 78 (E): HA 4.082 4.082 4.005 0.077 RESID 78 (E): C 179.829 179.829 178.479 1.350 RESID 78 (E): CA 60.180 60.180 58.847 1.333 RESID 78 (E): CB 28.988 28.988 28.928 0.060 RESID 78 (E): H 8.222 8.222 8.294 -0.072 RESID 79 (E): N 120.710 120.710 121.164 -0.454 RESID 79 (E): HA 4.012 4.012 4.099 -0.087 RESID 79 (E): C 180.339 180.339 178.981 1.358 RESID 79 (E): CA 59.332 59.332 58.784 0.548 RESID 79 (E): CB 29.317 29.317 29.383 -0.066 RESID 79 (E): H 7.908 7.908 7.761 0.147 RESID 80 (A): N 122.879 122.879 122.057 0.822 RESID 80 (A): HA 3.966 3.966 4.171 -0.205 RESID 80 (A): C 179.833 179.833 179.915 -0.082 RESID 80 (A): CA 55.881 55.881 54.998 0.883 RESID 80 (A): CB 18.870 18.870 18.140 0.730 RESID 80 (A): H 9.132 9.132 8.039 1.093 RESID 81 (Q): N 115.829 115.829 116.612 -0.783 RESID 81 (Q): HA 4.749 4.749 4.326 0.423 RESID 81 (Q): C 178.126 178.126 177.949 0.177 RESID 81 (Q): CA 57.682 57.682 58.048 -0.366 RESID 81 (Q): CB 27.307 27.307 28.638 -1.331 RESID 81 (Q): H 8.709 8.709 7.769 0.940 RESID 82 (G): N 105.531 105.531 106.660 -1.129 RESID 82 (G): C 174.917 174.917 175.010 -0.093 RESID 82 (G): CA 45.915 45.915 46.495 -0.580 RESID 82 (G): H 7.479 7.479 7.901 -0.422 RESID 83 (I): N 122.828 122.828 113.778 9.050 RESID 83 (I): HA 3.970 3.970 4.442 -0.472 RESID 83 (I): C 177.209 177.209 175.561 1.648 RESID 83 (I): CA 64.305 64.305 61.648 2.657 RESID 83 (I): CB 38.452 38.452 40.207 -1.755 RESID 83 (I): H 7.634 7.634 7.538 0.096 RESID 84 (H): N 118.927 118.927 120.029 -1.102 RESID 84 (H): HA 4.713 4.713 4.938 -0.225 RESID 84 (H): CA 55.487 55.487 54.410 1.077 RESID 84 (H): CB 33.506 33.506 32.314 1.192 RESID 84 (H): H 8.155 8.155 8.424 -0.269 RESID 85 (P): HA 4.456 4.456 4.634 -0.178 RESID 85 (P): C 177.357 177.357 177.285 0.072 RESID 85 (P): CA 64.475 64.475 64.103 0.372 RESID 85 (P): CB 32.489 32.489 32.127 0.362 RESID 86 (E): N 116.314 116.314 117.811 -1.497 RESID 86 (E): HA 4.286 4.286 4.101 0.185 RESID 86 (E): C 177.624 177.624 177.353 0.271 RESID 86 (E): CA 56.619 56.619 57.290 -0.671 RESID 86 (E): CB 29.389 29.389 29.688 -0.299 RESID 86 (E): H 8.938 8.938 7.754 1.184 RESID 87 (Y): N 119.773 119.773 120.218 -0.445 RESID 87 (Y): HA 4.744 4.744 4.238 0.506 RESID 87 (Y): C 174.533 174.533 176.512 -1.979 RESID 87 (Y): CA 59.117 59.117 59.438 -0.321 RESID 87 (Y): CB 38.859 38.859 38.894 -0.035 RESID 87 (Y): H 7.447 7.447 7.400 0.047 RESID 88 (M): N 118.298 118.298 117.117 1.181 RESID 88 (M): HA 4.770 4.770 4.726 0.044 RESID 88 (M): C 175.638 175.638 174.071 1.567 RESID 88 (M): CA 53.133 53.133 54.643 -1.510 RESID 88 (M): CB 37.102 37.102 35.513 1.589 RESID 88 (M): H 9.023 9.023 8.270 0.753 RESID 89 (V): N 120.157 120.157 124.099 -3.942 RESID 89 (V): HA 3.330 3.330 3.604 -0.274 RESID 89 (V): C 177.432 177.432 176.697 0.735 RESID 89 (V): CA 65.675 65.675 64.870 0.805 RESID 89 (V): CB 31.321 31.321 30.980 0.341 RESID 89 (V): H 8.313 8.313 8.628 -0.315 RESID 90 (G): N 116.935 116.935 115.660 1.275 RESID 90 (G): C 175.196 175.196 174.371 0.825 RESID 90 (G): CA 44.685 44.685 44.746 -0.061 RESID 90 (G): H 8.551 8.551 8.963 -0.412 RESID 91 (D): N 121.616 121.616 122.462 -0.846 RESID 91 (D): HA 4.790 4.790 4.922 -0.132 RESID 91 (D): C 174.431 174.431 174.884 -0.453 RESID 91 (D): CA 55.011 55.011 53.536 1.475 RESID 91 (D): CB 42.079 42.079 42.387 -0.308 RESID 91 (D): H 8.073 8.073 8.182 -0.109 RESID 92 (V): N 118.919 118.919 114.779 4.140 RESID 92 (V): HA 4.709 4.709 5.033 -0.324 RESID 92 (V): C 175.602 175.602 174.467 1.135 RESID 92 (V): CA 61.527 61.527 59.474 2.053 RESID 92 (V): CB 34.110 34.110 34.817 -0.707 RESID 92 (V): H 8.216 8.216 8.102 0.114 RESID 93 (V): N 123.922 123.922 123.427 0.495 RESID 93 (V): HA 4.231 4.231 4.219 0.012 RESID 93 (V): C 174.105 174.105 174.339 -0.234 RESID 93 (V): CA 59.644 59.644 59.313 0.331 RESID 93 (V): CB 34.661 34.661 35.255 -0.594 RESID 93 (V): H 8.812 8.812 7.884 0.928 RESID 94 (E): N 123.605 123.605 128.122 -4.517 RESID 94 (E): HA 5.347 5.347 5.329 0.018 RESID 94 (E): C 175.708 175.708 175.710 -0.002 RESID 94 (E): CA 54.979 54.979 55.013 -0.034 RESID 94 (E): CB 31.612 31.612 32.011 -0.399 RESID 94 (E): H 8.312 8.312 8.192 0.120 RESID 95 (I): N 123.581 123.581 123.634 -0.053 RESID 95 (I): HA 4.601 4.601 4.535 0.066 RESID 95 (I): C 175.081 175.081 175.058 0.023 RESID 95 (I): CA 58.601 58.601 59.710 -1.109 RESID 95 (I): CB 41.727 41.727 42.312 -0.585 RESID 95 (I): H 9.045 9.045 8.186 0.859 RESID 96 (E): N 128.094 128.094 127.988 0.106 RESID 96 (E): HA 4.098 4.098 4.160 -0.062 RESID 96 (E): C 176.845 176.845 175.640 1.205 RESID 96 (E): CA 57.853 57.853 57.956 -0.103 RESID 96 (E): CB 28.323 28.323 29.247 -0.924 RESID 96 (E): H 9.256 9.256 8.931 0.325 RESID 97 (V): N 118.446 118.446 123.841 -5.395 RESID 97 (V): HA 4.568 4.568 4.155 0.413 RESID 97 (V): C 175.051 175.051 175.119 -0.068 RESID 97 (V): CA 59.796 59.796 61.398 -1.602 RESID 97 (V): CB 32.399 32.399 33.057 -0.658 RESID 97 (V): H 8.609 8.609 8.857 -0.248 RESID 98 (T): N 119.118 119.118 117.844 1.274 RESID 98 (T): HA 3.320 3.320 3.865 -0.545 RESID 98 (T): CA 61.628 61.628 59.787 1.841 RESID 98 (T): CB 70.031 70.031 69.212 0.819 RESID 98 (T): H 7.396 7.396 7.401 -0.005 RESID 99 (P): HA 4.458 4.458 4.649 -0.191 RESID 99 (P): CA 62.348 62.348 62.524 -0.176 RESID 99 (P): CB 33.182 33.182 32.563 0.619 RESID 100 (K): HA 4.126 4.126 4.142 -0.016 RESID 100 (K): CA 58.773 58.773 58.248 0.525 RESID 100 (K): CB 32.195 32.195 32.147 0.048 RESID 101 (D): HA 4.924 4.924 4.831 0.093 RESID 101 (D): C 176.884 176.884 176.224 0.660 RESID 101 (D): CA 54.134 54.134 53.732 0.402 RESID 101 (D): CB 40.272 40.272 40.544 -0.272 RESID 102 (F): N 118.703 118.703 121.600 -2.897 RESID 102 (F): HA 4.295 4.295 4.205 0.090 RESID 102 (F): C 176.477 176.477 177.052 -0.575 RESID 102 (F): CA 60.748 60.748 60.258 0.490 RESID 102 (F): CB 39.667 39.667 39.160 0.506 RESID 102 (F): H 7.862 7.862 7.687 0.175 RESID 103 (G): CA 47.430 47.430 47.291 0.139 RESID 104 (R): N 121.819 121.819 120.899 0.920 RESID 104 (R): HA 4.176 4.176 4.164 0.012 RESID 104 (R): C 178.912 178.912 178.643 0.269 RESID 104 (R): CA 59.235 59.235 58.529 0.706 RESID 104 (R): CB 30.000 30.000 30.371 -0.371 RESID 104 (R): H 7.809 7.809 7.495 0.314 RESID 105 (I): N 120.331 120.331 120.691 -0.360 RESID 105 (I): HA 3.836 3.836 3.636 0.200 RESID 105 (I): C 179.206 179.206 177.516 1.690 RESID 105 (I): CA 63.025 63.025 64.764 -1.739 RESID 105 (I): CB 38.127 38.127 37.544 0.583 RESID 105 (I): H 7.203 7.203 7.433 -0.230 RESID 106 (A): N 124.867 124.867 122.475 2.392 RESID 106 (A): HA 3.665 3.665 3.540 0.125 RESID 106 (A): C 178.590 178.590 178.876 -0.286 RESID 106 (A): CA 54.842 54.842 55.443 -0.601 RESID 106 (A): CB 18.659 18.659 17.691 0.968 RESID 106 (A): H 8.813 8.813 8.206 0.607 RESID 107 (A): N 119.597 119.597 120.382 -0.785 RESID 107 (A): HA 4.014 4.014 3.937 0.077 RESID 107 (A): C 180.214 180.214 179.475 0.739 RESID 107 (A): CA 55.454 55.454 54.699 0.755 RESID 107 (A): CB 18.260 18.260 18.133 0.127 RESID 107 (A): H 8.012 8.012 7.717 0.295 RESID 108 (Q): N 116.896 116.896 118.521 -1.625 RESID 108 (Q): HA 4.054 4.054 4.022 0.032 RESID 108 (Q): C 178.784 178.784 178.452 0.332 RESID 108 (Q): CA 58.705 58.705 58.953 -0.248 RESID 108 (Q): CB 28.647 28.647 28.785 -0.139 RESID 108 (Q): H 7.498 7.498 8.009 -0.511 RESID 109 (T): N 117.495 117.495 116.405 1.090 RESID 109 (T): HA 3.917 3.917 4.252 -0.335 RESID 109 (T): C 175.732 175.732 175.971 -0.239 RESID 109 (T): CA 66.989 66.989 66.038 0.951 RESID 109 (T): CB 68.766 68.766 68.851 -0.085 RESID 109 (T): H 8.203 8.203 8.163 0.040 RESID 110 (A): N 122.308 122.308 124.234 -1.926 RESID 110 (A): HA 3.854 3.854 4.049 -0.195 RESID 110 (A): C 178.380 178.380 178.835 -0.455 RESID 110 (A): CA 55.903 55.903 54.994 0.909 RESID 110 (A): CB 18.524 18.524 18.407 0.117 RESID 110 (A): H 8.668 8.668 8.303 0.365 RESID 111 (K): N 115.552 115.552 118.248 -2.696 RESID 111 (K): HA 3.923 3.923 3.998 -0.075 RESID 111 (K): C 179.111 179.111 178.737 0.374 RESID 111 (K): CA 59.825 59.825 59.199 0.626 RESID 111 (K): CB 32.251 32.251 31.700 0.551 RESID 111 (K): H 7.642 7.642 8.346 -0.704 RESID 112 (Q): N 120.178 120.178 118.762 1.416 RESID 112 (Q): HA 4.060 4.060 4.133 -0.073 RESID 112 (Q): C 178.355 178.355 178.201 0.154 RESID 112 (Q): CA 59.240 59.240 58.204 1.036 RESID 112 (Q): CB 28.250 28.250 28.510 -0.260 RESID 112 (Q): H 7.798 7.798 7.647 0.151 RESID 113 (V): N 119.799 119.799 121.158 -1.359 RESID 113 (V): HA 3.705 3.705 3.744 -0.039 RESID 113 (V): C 178.303 178.303 177.896 0.407 RESID 113 (V): CA 66.277 66.277 65.396 0.881 RESID 113 (V): CB 31.954 31.954 31.379 0.575 RESID 113 (V): H 8.105 8.105 7.646 0.459 RESID 114 (V): N 118.265 118.265 116.235 2.030 RESID 114 (V): HA 3.392 3.392 3.589 -0.197 RESID 114 (V): C 177.360 177.360 177.900 -0.540 RESID 114 (V): CA 67.832 67.832 66.762 1.070 RESID 114 (V): CB 31.801 31.801 30.911 0.890 RESID 114 (V): H 8.180 8.180 7.897 0.283 RESID 115 (T): N 113.460 113.460 115.665 -2.205 RESID 115 (T): HA 3.856 3.856 3.938 -0.082 RESID 115 (T): C 176.529 176.529 176.577 -0.048 RESID 115 (T): CA 66.706 66.706 66.437 0.269 RESID 115 (T): CB 69.008 69.008 68.470 0.538 RESID 115 (T): H 8.143 8.143 7.651 0.492 RESID 116 (Q): N 120.129 120.129 120.638 -0.509 RESID 116 (Q): HA 4.054 4.054 4.011 0.043 RESID 116 (Q): C 178.100 178.100 178.545 -0.445 RESID 116 (Q): CA 58.950 58.950 59.249 -0.299 RESID 116 (Q): CB 28.244 28.244 28.477 -0.233 RESID 116 (Q): H 7.936 7.936 7.609 0.327 RESID 117 (R): N 117.838 117.838 118.559 -0.721 RESID 117 (R): HA 4.174 4.174 4.297 -0.123 RESID 117 (R): C 179.138 179.138 178.791 0.347 RESID 117 (R): CA 57.461 57.461 57.829 -0.368 RESID 117 (R): CB 29.548 29.548 29.493 0.055 RESID 117 (R): H 8.240 8.240 7.778 0.462 RESID 118 (V): N 120.278 120.278 119.506 0.772 RESID 118 (V): HA 3.709 3.709 3.736 -0.027 RESID 118 (V): C 177.597 177.597 177.685 -0.088 RESID 118 (V): CA 66.246 66.246 66.799 -0.552 RESID 118 (V): CB 31.785 31.785 31.428 0.357 RESID 118 (V): H 8.480 8.480 7.219 1.261 RESID 119 (R): N 120.197 120.197 118.646 1.551 RESID 119 (R): HA 4.173 4.173 4.309 -0.136 RESID 119 (R): C 178.864 178.864 178.751 0.113 RESID 119 (R): CA 58.772 58.772 58.618 0.154 RESID 119 (R): CB 29.873 29.873 29.653 0.220 RESID 119 (R): H 7.899 7.899 7.666 0.233 RESID 120 (E): N 118.768 118.768 120.499 -1.731 RESID 120 (E): HA 4.110 4.110 4.092 0.018 RESID 120 (E): C 177.823 177.823 178.525 -0.702 RESID 120 (E): CA 58.223 58.223 58.925 -0.702 RESID 120 (E): CB 29.854 29.854 29.482 0.372 RESID 120 (E): H 8.084 8.084 8.387 -0.303 RESID 121 (A): N 121.984 121.984 121.357 0.627 RESID 121 (A): HA 4.296 4.296 4.037 0.259 RESID 121 (A): C 178.586 178.586 180.083 -1.497 RESID 121 (A): CA 53.475 53.475 55.041 -1.566 RESID 121 (A): CB 18.856 18.856 18.343 0.513 RESID 121 (A): H 7.810 7.810 7.933 -0.123 RESID 122 (E): N 118.229 118.229 116.793 1.436 RESID 122 (E): HA 4.241 4.241 4.093 0.148 RESID 122 (E): C 176.839 176.839 178.204 -1.365 RESID 122 (E): CA 57.118 57.118 58.057 -0.939 RESID 122 (E): CB 30.018 30.018 29.317 0.701 RESID 122 (E): H 7.938 7.938 7.942 -0.004 RESID 123 (R): N 120.601 120.601 120.261 0.340 RESID 123 (R): HA 4.348 4.348 4.155 0.193 RESID 123 (R): C 176.071 176.071 176.335 -0.264 RESID 123 (R): CA 56.510 56.510 56.940 -0.430 RESID 123 (R): CB 30.765 30.765 30.809 -0.044 RESID 123 (R): H 7.977 7.977 7.482 0.495 N HA C CA CB H RESID 5 (L): 4.950 0.087 -0.077 0.240 0.409 0.001 RESID 6 (L): -1.016 0.032 1.071 0.601 -0.416 0.166 RESID 7 (D): 2.359 -0.060 0.857 1.415 -0.715 0.747 RESID 8 (A): -0.423 0.099 0.890 0.007 -0.685 0.081 RESID 9 (L): -0.387 0.216 0.174 -0.475 -0.367 0.316 RESID 10 (T): 2.271 0.553 -0.276 1.611 -1.788 0.837 RESID 11 (I): 2.533 0.056 0.282 -0.244 0.154 -0.112 RESID 12 (L): 2.738 -0.041 -0.135 0.957 0.628 0.447 RESID 13 (E): -1.008 0.174 1.278 0.785 0.622 0.097 RESID 14 (K): 2.144 0.058 ----- 1.155 0.291 0.433 RESID 15 (E): ----- -0.653 ----- 1.738 2.116 ----- RESID 16 (K): ----- 0.432 ----- -1.602 1.974 ----- RESID 17 (G): ----- ----- ----- 1.281 ----- ----- RESID 18 (I): -6.293 -0.088 -0.427 0.379 1.952 0.687 RESID 19 (S): -0.101 -0.038 ----- -0.417 -0.352 -0.125 RESID 20 (K): -3.637 0.043 0.410 0.428 0.672 0.168 RESID 21 (E): -0.681 -0.085 0.329 0.713 0.398 -0.353 RESID 22 (I): -0.430 -0.067 1.796 -0.252 -0.792 0.007 RESID 23 (I): 0.062 -0.003 -0.171 0.588 -0.334 0.443 RESID 24 (I): 2.741 -0.133 0.125 0.669 -0.039 0.964 RESID 25 (E): 0.139 -0.211 0.582 1.125 0.092 0.388 RESID 26 (A): -0.340 0.217 1.731 0.010 -0.456 -0.102 RESID 27 (I): 2.601 -0.032 -0.526 0.905 0.176 1.260 RESID 28 (E): 0.804 -0.203 -0.283 1.533 0.375 1.207 RESID 29 (A): -1.812 0.158 1.472 0.539 0.021 0.124 RESID 30 (A): -0.162 0.177 1.775 -0.084 0.336 0.555 RESID 31 (L): -0.110 0.301 -0.137 -1.719 0.389 0.665 RESID 32 (I): 4.165 0.012 0.640 0.853 -0.067 -0.258 RESID 33 (S): -1.407 0.138 0.378 0.056 -0.645 -0.214 RESID 34 (A): -1.672 0.077 1.641 0.384 -0.097 0.261 RESID 35 (Y): 1.264 -0.025 0.010 2.780 -0.979 0.843 RESID 36 (K): -0.121 -0.021 -1.081 0.617 0.229 0.557 RESID 37 (R): -2.072 0.052 -0.623 -0.086 1.611 0.405 RESID 38 (N): -4.390 0.331 -1.179 -0.562 3.240 -0.133 RESID 39 (F): 0.836 -0.188 ----- 2.574 1.374 0.574 RESID 40 (N): ----- -0.565 ----- 3.951 ----- ----- RESID 41 (Q): ----- -0.151 -0.412 0.883 0.623 ----- RESID 42 (A): -0.426 0.109 -0.507 -0.397 1.026 -0.251 RESID 43 (Q): 1.320 -0.172 1.061 1.789 -0.216 -0.137 RESID 44 (N): 0.193 0.291 0.648 -0.816 -1.036 0.457 RESID 45 (V): -1.867 1.196 1.006 -2.663 0.465 -0.524 RESID 46 (R): -4.968 -0.207 -0.797 -0.166 1.466 -0.211 RESID 47 (V): -2.947 0.209 -2.427 -0.443 0.683 -0.080 RESID 48 (D): 1.335 -0.030 -0.886 -0.295 1.526 0.356 RESID 49 (L): 3.926 0.134 -1.324 -0.100 -0.831 1.341 RESID 50 (N): 2.201 -0.398 1.242 1.315 0.088 -0.033 RESID 51 (R): 1.638 -0.454 -0.482 -0.358 0.082 0.162 RESID 52 (E): -1.071 0.210 0.744 0.051 1.511 0.272 RESID 53 (T): -6.039 -0.061 1.374 -0.213 1.098 0.412 RESID 54 (G): 1.344 ----- -1.670 -0.792 ----- 0.627 RESID 55 (S): -0.243 -0.406 1.020 1.383 -1.386 0.099 RESID 56 (I): 5.047 0.433 0.999 -0.365 -2.162 0.023 RESID 57 (R): -0.797 0.173 0.314 0.412 2.493 0.253 RESID 58 (V): -2.249 0.305 0.094 0.212 1.935 0.348 RESID 59 (F): -1.275 -0.283 0.121 1.127 -0.531 0.419 RESID 60 (A): -0.192 0.300 -0.253 -0.703 1.769 0.784 RESID 61 (R): -2.636 -0.122 0.970 -0.154 -0.171 -0.221 RESID 62 (K): -1.036 0.221 -0.970 -0.153 1.258 1.152 RESID 63 (D): -0.790 0.119 -0.840 0.445 1.582 -0.382 RESID 64 (V): -3.526 0.064 1.832 -1.124 -0.511 0.694 RESID 65 (V): 0.829 0.362 -0.566 -0.186 0.793 0.256 RESID 66 (D): -3.455 0.171 0.969 0.748 0.438 -0.267 RESID 67 (E): 0.583 0.043 -0.481 0.612 -0.074 -0.322 RESID 68 (V): 1.703 -0.136 0.470 -1.147 0.859 0.189 RESID 69 (Y): 5.448 0.078 0.263 0.689 -0.260 1.923 RESID 70 (D): 1.090 -0.091 -0.086 -0.528 0.830 0.262 RESID 71 (Q): 2.583 0.262 -0.999 -0.388 -0.143 0.215 RESID 72 (R): 0.315 0.096 2.104 1.036 -0.637 0.234 RESID 73 (L): 1.970 -0.022 0.807 0.014 2.101 0.065 RESID 74 (E): -2.993 0.822 -0.209 -1.421 1.012 -0.528 RESID 75 (I): -0.964 -0.063 -1.564 -1.741 0.640 0.709 RESID 76 (S): -0.603 -0.233 0.319 0.160 0.981 0.180 RESID 77 (I): -6.679 0.152 -0.858 -1.950 -0.333 0.166 RESID 78 (E): 3.820 0.077 1.350 1.333 0.060 -0.072 RESID 79 (E): -0.454 -0.087 1.358 0.548 -0.066 0.147 RESID 80 (A): 0.822 -0.205 -0.082 0.883 0.730 1.093 RESID 81 (Q): -0.783 0.423 0.177 -0.366 -1.331 0.940 RESID 82 (G): -1.129 ----- -0.093 -0.580 ----- -0.422 RESID 83 (I): 9.050 -0.472 1.648 2.657 -1.755 0.096 RESID 84 (H): -1.102 -0.225 ----- 1.077 1.192 -0.269 RESID 85 (P): ----- -0.178 0.072 0.372 0.362 ----- RESID 86 (E): -1.497 0.185 0.271 -0.671 -0.299 1.184 RESID 87 (Y): -0.445 0.506 -1.979 -0.321 -0.035 0.047 RESID 88 (M): 1.181 0.044 1.567 -1.510 1.589 0.753 RESID 89 (V): -3.942 -0.274 0.735 0.805 0.341 -0.315 RESID 90 (G): 1.275 ----- 0.825 -0.061 ----- -0.412 RESID 91 (D): -0.846 -0.132 -0.453 1.475 -0.308 -0.109 RESID 92 (V): 4.140 -0.324 1.135 2.053 -0.707 0.114 RESID 93 (V): 0.495 0.012 -0.234 0.331 -0.594 0.928 RESID 94 (E): -4.517 0.018 -0.002 -0.034 -0.399 0.120 RESID 95 (I): -0.053 0.066 0.023 -1.109 -0.585 0.859 RESID 96 (E): 0.106 -0.062 1.205 -0.103 -0.924 0.325 RESID 97 (V): -5.395 0.413 -0.068 -1.602 -0.658 -0.248 RESID 98 (T): 1.274 -0.545 ----- 1.841 0.819 -0.005 RESID 99 (P): ----- -0.191 ----- -0.176 0.619 ----- RESID 100 (K): ----- -0.016 ----- 0.525 0.048 ----- RESID 101 (D): ----- 0.093 0.660 0.402 -0.272 ----- RESID 102 (F): -2.897 0.090 -0.575 0.490 0.506 0.175 RESID 103 (G): ----- ----- ----- 0.139 ----- ----- RESID 104 (R): 0.920 0.012 0.269 0.706 -0.371 0.314 RESID 105 (I): -0.360 0.200 1.690 -1.739 0.583 -0.230 RESID 106 (A): 2.392 0.125 -0.286 -0.601 0.968 0.607 RESID 107 (A): -0.785 0.077 0.739 0.755 0.127 0.295 RESID 108 (Q): -1.625 0.032 0.332 -0.248 -0.139 -0.511 RESID 109 (T): 1.090 -0.335 -0.239 0.951 -0.085 0.040 RESID 110 (A): -1.926 -0.195 -0.455 0.909 0.117 0.365 RESID 111 (K): -2.696 -0.075 0.374 0.626 0.551 -0.704 RESID 112 (Q): 1.416 -0.073 0.154 1.036 -0.260 0.151 RESID 113 (V): -1.359 -0.039 0.407 0.881 0.575 0.459 RESID 114 (V): 2.030 -0.197 -0.540 1.070 0.890 0.283 RESID 115 (T): -2.205 -0.082 -0.048 0.269 0.538 0.492 RESID 116 (Q): -0.509 0.043 -0.445 -0.299 -0.233 0.327 RESID 117 (R): -0.721 -0.123 0.347 -0.368 0.055 0.462 RESID 118 (V): 0.772 -0.027 -0.088 -0.552 0.357 1.261 RESID 119 (R): 1.551 -0.136 0.113 0.154 0.220 0.233 RESID 120 (E): -1.731 0.018 -0.702 -0.702 0.372 -0.303 RESID 121 (A): 0.627 0.259 -1.497 -1.566 0.513 -0.123 RESID 122 (E): 1.436 0.148 -1.365 -0.939 0.701 -0.004 RESID 123 (R): 0.340 0.193 -0.264 -0.430 -0.044 0.495 DATA CS_STAT_INFO N RMS: 2.513 ppm Count: 109 Average Difference: 0.109 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 125 Average Difference: -0.046 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 108 Average Difference: -0.172 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 120 Average Difference: -0.216 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 114 Average Difference: -0.265 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 109 Average Difference: -0.261 +/- 0.470 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.126 0.012 RESID 4 (E): C 179.152 179.152 177.877 1.275 RESID 4 (E): CA 59.566 59.566 59.039 0.527 RESID 4 (E): CB 29.407 29.407 29.512 -0.105 RESID 5 (L): N 121.360 121.360 116.569 4.791 RESID 5 (L): HA 4.195 4.195 4.041 0.154 RESID 5 (L): C 178.179 178.179 178.181 -0.002 RESID 5 (L): CA 57.830 57.830 57.566 0.264 RESID 5 (L): CB 41.630 41.630 41.517 0.114 RESID 5 (L): H 7.877 7.877 7.992 -0.115 RESID 6 (L): N 118.058 118.058 119.034 -0.976 RESID 6 (L): HA 3.919 3.919 3.919 0.000 RESID 6 (L): C 180.274 180.274 179.051 1.223 RESID 6 (L): CA 58.221 58.221 57.569 0.652 RESID 6 (L): CB 40.684 40.684 41.237 -0.554 RESID 6 (L): H 7.685 7.685 7.527 0.158 RESID 7 (D): N 120.662 120.662 118.799 1.863 RESID 7 (D): HA 4.416 4.416 4.372 0.044 RESID 7 (D): C 178.738 178.738 177.857 0.881 RESID 7 (D): CA 57.519 57.519 57.106 0.413 RESID 7 (D): CB 40.167 40.167 40.746 -0.579 RESID 7 (D): H 8.427 8.427 7.737 0.691 RESID 8 (A): N 122.612 122.612 122.642 -0.030 RESID 8 (A): HA 4.146 4.146 4.037 0.109 RESID 8 (A): C 180.787 180.787 179.821 0.966 RESID 8 (A): CA 55.165 55.165 55.219 -0.054 RESID 8 (A): CB 17.711 17.711 18.387 -0.676 RESID 8 (A): H 7.847 7.847 7.541 0.306 RESID 9 (L): N 116.977 116.977 117.457 -0.480 RESID 9 (L): HA 4.115 4.115 3.855 0.260 RESID 9 (L): C 179.510 179.510 179.418 0.092 RESID 9 (L): CA 57.468 57.468 58.004 -0.536 RESID 9 (L): CB 41.203 41.203 41.624 -0.421 RESID 9 (L): H 8.256 8.256 7.746 0.510 RESID 10 (T): N 118.764 118.764 115.941 2.823 RESID 10 (T): HA 4.487 4.487 3.880 0.607 RESID 10 (T): C 176.567 176.567 176.716 -0.149 RESID 10 (T): CA 68.768 68.768 66.855 1.913 RESID 10 (T): CB 66.961 66.961 68.698 -1.737 RESID 10 (T): H 8.218 8.218 7.445 0.773 RESID 11 (I): N 122.555 122.555 120.172 2.383 RESID 11 (I): HA 3.779 3.779 3.761 0.018 RESID 11 (I): C 177.793 177.793 177.968 -0.175 RESID 11 (I): CA 64.695 64.695 64.945 -0.250 RESID 11 (I): CB 37.856 37.856 37.751 0.105 RESID 11 (I): H 7.632 7.632 7.822 -0.190 RESID 12 (L): N 120.469 120.469 117.607 2.862 RESID 12 (L): HA 4.065 4.065 4.118 -0.053 RESID 12 (L): C 179.139 179.139 178.819 0.320 RESID 12 (L): CA 57.944 57.944 56.796 1.148 RESID 12 (L): CB 42.170 42.170 41.234 0.936 RESID 12 (L): H 7.951 7.951 7.452 0.499 RESID 13 (E): N 119.669 119.669 118.893 0.776 RESID 13 (E): HA 4.183 4.183 4.037 0.146 RESID 13 (E): C 179.007 179.007 177.317 1.690 RESID 13 (E): CA 59.703 59.703 58.565 1.138 RESID 13 (E): CB 30.110 30.110 29.378 0.732 RESID 13 (E): H 8.003 8.003 7.835 0.168 RESID 14 (K): N 118.935 118.935 116.847 2.088 RESID 14 (K): HA 4.124 4.124 4.075 0.049 RESID 14 (K): CA 58.847 58.847 57.469 1.378 RESID 14 (K): CB 33.053 33.053 32.232 0.821 RESID 14 (K): H 7.862 7.862 7.390 0.472 RESID 15 (E): HA 3.693 3.693 4.248 -0.555 RESID 15 (E): CA 56.688 56.688 56.634 0.054 RESID 15 (E): CB 32.204 32.204 30.403 1.801 RESID 16 (K): HA 4.678 4.678 4.357 0.321 RESID 16 (K): CA 55.135 55.135 55.638 -0.503 RESID 16 (K): CB 34.049 34.049 32.877 1.172 RESID 17 (G): CA 46.541 46.541 45.427 1.114 RESID 18 (I): N 115.364 115.364 121.498 -6.134 RESID 18 (I): HA 4.079 4.079 4.278 -0.199 RESID 18 (I): C 174.751 174.751 175.094 -0.343 RESID 18 (I): CA 60.333 60.333 60.488 -0.155 RESID 18 (I): CB 39.044 39.044 39.186 -0.142 RESID 18 (I): H 8.203 8.203 7.626 0.577 RESID 19 (S): N 119.891 119.891 120.922 -1.031 RESID 19 (S): HA 4.362 4.362 4.840 -0.478 RESID 19 (S): CA 58.476 58.476 57.254 1.222 RESID 19 (S): CB 63.533 63.533 65.447 -1.914 RESID 19 (S): H 8.253 8.253 8.683 -0.430 RESID 20 (K): N 124.782 124.782 126.697 -1.915 RESID 20 (K): HA 4.137 4.137 4.063 0.074 RESID 20 (K): C 177.889 177.889 177.516 0.373 RESID 20 (K): CA 59.485 59.485 59.088 0.397 RESID 20 (K): CB 32.711 32.711 32.012 0.699 RESID 20 (K): H 8.918 8.918 9.001 -0.083 RESID 21 (E): N 117.831 117.831 117.951 -0.120 RESID 21 (E): HA 3.957 3.957 4.077 -0.120 RESID 21 (E): C 178.822 178.822 178.479 0.343 RESID 21 (E): CA 59.529 59.529 58.981 0.548 RESID 21 (E): CB 29.237 29.237 28.942 0.295 RESID 21 (E): H 8.361 8.361 8.676 -0.315 RESID 22 (I): N 118.690 118.690 119.166 -0.476 RESID 22 (I): HA 3.884 3.884 3.920 -0.036 RESID 22 (I): C 179.247 179.247 177.614 1.633 RESID 22 (I): CA 63.735 63.735 63.903 -0.168 RESID 22 (I): CB 37.415 37.415 38.140 -0.725 RESID 22 (I): H 7.353 7.353 7.426 -0.073 RESID 23 (I): N 120.880 120.880 121.108 -0.228 RESID 23 (I): HA 3.733 3.733 3.735 -0.002 RESID 23 (I): C 177.817 177.817 177.805 0.012 RESID 23 (I): CA 64.172 64.172 63.025 1.147 RESID 23 (I): CB 36.473 36.473 37.009 -0.536 RESID 23 (I): H 7.571 7.571 7.550 0.021 RESID 24 (I): N 121.460 121.460 119.628 1.832 RESID 24 (I): HA 3.486 3.486 3.595 -0.109 RESID 24 (I): C 177.759 177.759 178.082 -0.323 RESID 24 (I): CA 66.641 66.641 66.091 0.550 RESID 24 (I): CB 37.307 37.307 37.507 -0.200 RESID 24 (I): H 8.709 8.709 8.125 0.584 RESID 25 (E): N 119.323 119.323 118.178 1.145 RESID 25 (E): HA 4.177 4.177 4.484 -0.307 RESID 25 (E): C 179.348 179.348 178.445 0.903 RESID 25 (E): CA 59.951 59.951 58.877 1.074 RESID 25 (E): CB 29.340 29.340 29.116 0.224 RESID 25 (E): H 8.048 8.048 7.969 0.079 RESID 26 (A): N 122.390 122.390 122.920 -0.530 RESID 26 (A): HA 4.325 4.325 4.099 0.226 RESID 26 (A): C 181.440 181.440 179.852 1.588 RESID 26 (A): CA 54.935 54.935 54.981 -0.046 RESID 26 (A): CB 17.834 17.834 18.221 -0.387 RESID 26 (A): H 7.768 7.768 7.811 -0.043 RESID 27 (I): N 122.342 122.342 119.203 3.139 RESID 27 (I): HA 3.575 3.575 3.619 -0.044 RESID 27 (I): C 177.541 177.541 178.113 -0.572 RESID 27 (I): CA 66.536 66.536 65.527 1.009 RESID 27 (I): CB 37.886 37.886 37.628 0.258 RESID 27 (I): H 8.805 8.805 7.664 1.141 RESID 28 (E): N 120.188 120.188 119.526 0.662 RESID 28 (E): HA 3.687 3.687 3.903 -0.216 RESID 28 (E): C 178.707 178.707 178.895 -0.188 RESID 28 (E): CA 61.458 61.458 59.983 1.475 RESID 28 (E): CB 29.624 29.624 29.188 0.436 RESID 28 (E): H 8.882 8.882 7.645 1.237 RESID 29 (A): N 119.293 119.293 121.119 -1.826 RESID 29 (A): HA 4.214 4.214 4.068 0.146 RESID 29 (A): C 181.200 181.200 179.744 1.456 RESID 29 (A): CA 55.435 55.435 54.901 0.534 RESID 29 (A): CB 18.090 18.090 18.104 -0.014 RESID 29 (A): H 8.065 8.065 7.750 0.315 RESID 30 (A): N 121.729 121.729 122.009 -0.280 RESID 30 (A): HA 4.307 4.307 4.151 0.156 RESID 30 (A): C 181.315 181.315 179.566 1.749 RESID 30 (A): CA 54.594 54.594 54.894 -0.300 RESID 30 (A): CB 18.704 18.704 18.339 0.365 RESID 30 (A): H 8.099 8.099 7.597 0.502 RESID 31 (L): N 120.900 120.900 120.607 0.293 RESID 31 (L): HA 4.347 4.347 4.158 0.189 RESID 31 (L): C 179.137 179.137 179.347 -0.210 RESID 31 (L): CA 57.569 57.569 58.036 -0.467 RESID 31 (L): CB 42.353 42.353 41.045 1.308 RESID 31 (L): H 8.863 8.863 8.196 0.667 RESID 32 (I): N 122.410 122.410 119.128 3.282 RESID 32 (I): HA 3.699 3.699 3.689 0.010 RESID 32 (I): C 178.303 178.303 177.828 0.475 RESID 32 (I): CA 66.066 66.066 65.458 0.608 RESID 32 (I): CB 37.882 37.882 37.938 -0.056 RESID 32 (I): H 8.234 8.234 8.314 -0.080 RESID 33 (S): N 114.201 114.201 115.742 -1.541 RESID 33 (S): HA 4.311 4.311 4.127 0.184 RESID 33 (S): C 177.012 177.012 176.637 0.375 RESID 33 (S): CA 61.860 61.860 62.032 -0.172 RESID 33 (S): CB 62.508 62.508 63.215 -0.708 RESID 33 (S): H 7.558 7.558 7.854 -0.296 RESID 34 (A): N 122.893 122.893 124.512 -1.619 RESID 34 (A): HA 4.215 4.215 4.083 0.132 RESID 34 (A): C 180.814 180.814 179.329 1.485 RESID 34 (A): CA 55.283 55.283 54.969 0.314 RESID 34 (A): CB 18.273 18.273 18.296 -0.023 RESID 34 (A): H 8.409 8.409 8.094 0.315 RESID 35 (Y): N 120.259 120.259 118.929 1.330 RESID 35 (Y): HA 4.393 4.393 4.392 0.001 RESID 35 (Y): C 177.892 177.892 177.199 0.693 RESID 35 (Y): CA 63.071 63.071 60.569 2.502 RESID 35 (Y): CB 38.021 38.021 38.976 -0.955 RESID 35 (Y): H 8.975 8.975 8.091 0.884 RESID 36 (K): N 120.942 120.942 120.142 0.800 RESID 36 (K): HA 4.032 4.032 4.044 -0.012 RESID 36 (K): C 177.797 177.797 178.025 -0.228 RESID 36 (K): CA 59.900 59.900 59.123 0.777 RESID 36 (K): CB 32.429 32.429 32.235 0.194 RESID 36 (K): H 8.654 8.654 8.098 0.556 RESID 37 (R): N 115.139 115.139 115.761 -0.622 RESID 37 (R): HA 4.101 4.101 4.106 -0.005 RESID 37 (R): C 177.517 177.517 177.868 -0.351 RESID 37 (R): CA 58.276 58.276 58.235 0.041 RESID 37 (R): CB 31.014 31.014 30.044 0.970 RESID 37 (R): H 8.138 8.138 7.710 0.428 RESID 38 (N): N 112.555 112.555 116.652 -4.097 RESID 38 (N): HA 4.540 4.540 4.307 0.233 RESID 38 (N): C 173.994 173.994 175.323 -1.329 RESID 38 (N): CA 54.722 54.722 55.318 -0.596 RESID 38 (N): CB 42.077 42.077 39.173 2.904 RESID 38 (N): H 7.426 7.426 7.532 -0.106 RESID 39 (F): N 116.711 116.711 117.521 -0.810 RESID 39 (F): HA 4.569 4.569 4.809 -0.240 RESID 39 (F): CA 58.913 58.913 56.113 2.800 RESID 39 (F): CB 39.781 39.781 38.574 1.207 RESID 39 (F): H 7.959 7.959 7.412 0.547 RESID 40 (N): HA 4.018 4.018 4.552 -0.534 RESID 40 (N): CA 58.944 58.944 55.166 3.778 RESID 41 (Q): HA 4.298 4.298 4.526 -0.228 RESID 41 (Q): C 175.237 175.237 175.728 -0.491 RESID 41 (Q): CA 57.360 57.360 56.589 0.771 RESID 41 (Q): CB 28.724 28.724 27.993 0.731 RESID 42 (A): N 120.514 120.514 120.913 -0.399 RESID 42 (A): HA 4.622 4.622 4.494 0.128 RESID 42 (A): C 175.922 175.922 176.315 -0.393 RESID 42 (A): CA 51.841 51.841 52.243 -0.403 RESID 42 (A): CB 21.576 21.576 20.536 1.040 RESID 42 (A): H 7.817 7.817 8.081 -0.264 RESID 43 (Q): N 117.594 117.594 116.446 1.148 RESID 43 (Q): HA 4.265 4.265 4.382 -0.117 RESID 43 (Q): C 174.942 174.942 173.460 1.482 RESID 43 (Q): CA 57.047 57.047 55.556 1.490 RESID 43 (Q): CB 30.863 30.863 31.191 -0.328 RESID 43 (Q): H 7.400 7.400 7.513 -0.113 RESID 44 (N): N 120.467 120.467 121.652 -1.185 RESID 44 (N): HA 5.005 5.005 4.662 0.343 RESID 44 (N): C 174.365 174.365 174.301 0.064 RESID 44 (N): CA 52.381 52.381 53.130 -0.749 RESID 44 (N): CB 38.177 38.177 39.177 -1.000 RESID 44 (N): H 9.123 9.123 8.566 0.557 RESID 45 (V): N 115.479 115.479 116.670 -1.191 RESID 45 (V): HA 5.376 5.376 4.243 1.133 RESID 45 (V): C 174.908 174.908 173.652 1.256 RESID 45 (V): CA 59.022 59.022 61.694 -2.672 RESID 45 (V): CB 35.776 35.776 34.097 1.679 RESID 45 (V): H 7.732 7.732 8.045 -0.313 RESID 46 (R): N 121.146 121.146 124.341 -3.195 RESID 46 (R): HA 4.566 4.566 4.858 -0.292 RESID 46 (R): C 173.790 173.790 173.995 -0.205 RESID 46 (R): CA 54.762 54.762 54.000 0.762 RESID 46 (R): CB 33.946 33.946 33.612 0.334 RESID 46 (R): H 8.850 8.850 9.110 -0.260 RESID 47 (V): N 122.339 122.339 124.299 -1.960 RESID 47 (V): HA 4.741 4.741 4.660 0.081 RESID 47 (V): C 173.541 173.541 175.879 -2.338 RESID 47 (V): CA 60.893 60.893 61.182 -0.289 RESID 47 (V): CB 33.563 33.563 33.455 0.108 RESID 47 (V): H 8.444 8.444 8.549 -0.105 RESID 48 (D): N 127.701 127.701 128.326 -0.625 RESID 48 (D): HA 4.946 4.946 4.986 -0.040 RESID 48 (D): C 173.744 173.744 174.504 -0.760 RESID 48 (D): CA 52.651 52.651 53.202 -0.551 RESID 48 (D): CB 45.225 45.225 43.158 2.067 RESID 48 (D): H 9.068 9.068 8.806 0.262 RESID 49 (L): N 130.945 130.945 125.883 5.062 RESID 49 (L): HA 4.774 4.774 4.431 0.343 RESID 49 (L): C 174.531 174.531 175.822 -1.291 RESID 49 (L): CA 54.337 54.337 54.769 -0.432 RESID 49 (L): CB 43.192 43.192 43.546 -0.354 RESID 49 (L): H 9.369 9.369 8.624 0.745 RESID 50 (N): N 126.268 126.268 124.008 2.260 RESID 50 (N): HA 4.629 4.629 5.056 -0.427 RESID 50 (N): C 176.602 176.602 175.228 1.374 RESID 50 (N): CA 54.048 54.048 52.501 1.547 RESID 50 (N): CB 39.891 39.891 39.122 0.769 RESID 50 (N): H 8.672 8.672 8.894 -0.222 RESID 51 (R): N 125.897 125.897 124.515 1.382 RESID 51 (R): HA 3.789 3.789 4.101 -0.312 RESID 51 (R): C 175.681 175.681 176.335 -0.654 RESID 51 (R): CA 58.162 58.162 58.538 -0.376 RESID 51 (R): CB 29.944 29.944 29.834 0.110 RESID 51 (R): H 8.984 8.984 8.701 0.283 RESID 52 (E): N 116.733 116.733 118.413 -1.680 RESID 52 (E): HA 4.368 4.368 4.241 0.127 RESID 52 (E): C 178.049 178.049 177.457 0.592 RESID 52 (E): CA 58.048 58.048 58.405 -0.357 RESID 52 (E): CB 30.716 30.716 29.363 1.353 RESID 52 (E): H 8.541 8.541 8.434 0.107 RESID 53 (T): N 106.556 106.556 108.841 -2.285 RESID 53 (T): HA 4.424 4.424 4.536 -0.112 RESID 53 (T): C 176.352 176.352 175.354 0.998 RESID 53 (T): CA 61.320 61.320 60.689 0.631 RESID 53 (T): CB 71.220 71.220 69.653 1.567 RESID 53 (T): H 8.085 8.085 7.582 0.503 RESID 54 (G): N 111.843 111.843 110.625 1.218 RESID 54 (G): C 172.690 172.690 174.393 -1.703 RESID 54 (G): CA 45.417 45.417 46.273 -0.856 RESID 54 (G): H 8.330 8.330 7.865 0.465 RESID 55 (S): N 113.844 113.844 114.003 -0.159 RESID 55 (S): HA 4.279 4.279 4.718 -0.439 RESID 55 (S): C 174.127 174.127 173.127 1.000 RESID 55 (S): CA 59.229 59.229 57.593 1.636 RESID 55 (S): CB 63.939 63.939 65.860 -1.921 RESID 55 (S): H 7.653 7.653 7.539 0.114 RESID 56 (I): N 125.286 125.286 120.164 5.122 RESID 56 (I): HA 5.082 5.082 4.655 0.427 RESID 56 (I): C 175.346 175.346 174.405 0.941 RESID 56 (I): CA 59.967 59.967 60.616 -0.649 RESID 56 (I): CB 40.165 40.165 41.942 -1.777 RESID 56 (I): H 8.478 8.478 8.457 0.021 RESID 57 (R): N 126.332 126.332 126.929 -0.597 RESID 57 (R): HA 4.740 4.740 4.581 0.159 RESID 57 (R): C 173.921 173.921 173.628 0.293 RESID 57 (R): CA 54.311 54.311 53.597 0.714 RESID 57 (R): CB 35.805 35.805 33.543 2.262 RESID 57 (R): H 8.590 8.590 8.249 0.341 RESID 58 (V): N 120.987 120.987 123.483 -2.496 RESID 58 (V): HA 4.334 4.334 4.607 -0.273 RESID 58 (V): C 174.204 174.204 174.560 -0.356 RESID 58 (V): CA 60.861 60.861 60.578 0.283 RESID 58 (V): CB 33.383 33.383 31.645 1.738 RESID 58 (V): H 8.585 8.585 8.250 0.335 RESID 59 (F): N 124.913 124.913 126.016 -1.103 RESID 59 (F): HA 5.046 5.046 5.336 -0.290 RESID 59 (F): C 174.446 174.446 174.129 0.317 RESID 59 (F): CA 56.695 56.695 55.185 1.510 RESID 59 (F): CB 42.779 42.779 43.277 -0.498 RESID 59 (F): H 8.920 8.920 9.214 -0.294 RESID 60 (A): N 124.035 124.035 122.469 1.566 RESID 60 (A): HA 5.102 5.102 4.816 0.286 RESID 60 (A): C 176.017 176.017 176.369 -0.352 RESID 60 (A): CA 50.083 50.083 50.516 -0.432 RESID 60 (A): CB 22.400 22.400 20.678 1.722 RESID 60 (A): H 9.457 9.457 8.848 0.609 RESID 61 (R): N 121.530 121.530 125.194 -3.664 RESID 61 (R): HA 4.958 4.958 4.861 0.097 RESID 61 (R): C 176.737 176.737 175.826 0.911 RESID 61 (R): CA 55.375 55.375 56.111 -0.736 RESID 61 (R): CB 31.230 31.230 31.301 -0.071 RESID 61 (R): H 8.447 8.447 8.736 -0.289 RESID 62 (K): N 124.784 124.784 125.361 -0.577 RESID 62 (K): HA 4.709 4.709 4.500 0.209 RESID 62 (K): C 173.899 173.899 174.834 -0.935 RESID 62 (K): CA 54.812 54.812 55.071 -0.259 RESID 62 (K): CB 37.147 37.147 35.982 1.165 RESID 62 (K): H 9.137 9.137 8.599 0.538 RESID 63 (D): N 122.552 122.552 125.503 -2.951 RESID 63 (D): HA 4.877 4.877 4.617 0.260 RESID 63 (D): C 175.560 175.560 176.175 -0.615 RESID 63 (D): CA 54.576 54.576 55.049 -0.473 RESID 63 (D): CB 42.841 42.841 41.671 1.170 RESID 63 (D): H 8.334 8.334 8.820 -0.486 RESID 64 (V): N 123.109 123.109 126.610 -3.501 RESID 64 (V): HA 4.557 4.557 4.508 0.049 RESID 64 (V): C 177.260 177.260 175.493 1.767 RESID 64 (V): CA 62.268 62.268 63.201 -0.933 RESID 64 (V): CB 30.348 30.348 31.284 -0.936 RESID 64 (V): H 8.693 8.693 7.966 0.727 RESID 65 (V): N 122.320 122.320 122.478 -0.158 RESID 65 (V): HA 4.939 4.939 4.584 0.355 RESID 65 (V): C 174.754 174.754 175.094 -0.340 RESID 65 (V): CA 59.173 59.173 59.683 -0.510 RESID 65 (V): CB 36.289 36.289 35.885 0.404 RESID 65 (V): H 8.656 8.656 8.513 0.143 RESID 66 (D): N 119.805 119.805 122.823 -3.018 RESID 66 (D): HA 4.499 4.499 4.335 0.164 RESID 66 (D): C 176.565 176.565 175.309 1.256 RESID 66 (D): CA 57.236 57.236 56.655 0.581 RESID 66 (D): CB 41.662 41.662 41.204 0.458 RESID 66 (D): H 8.628 8.628 8.956 -0.328 RESID 67 (E): N 117.604 117.604 117.736 -0.132 RESID 67 (E): HA 4.350 4.350 4.467 -0.117 RESID 67 (E): C 173.736 173.736 174.773 -1.037 RESID 67 (E): CA 55.203 55.203 55.192 0.011 RESID 67 (E): CB 32.240 32.240 32.935 -0.695 RESID 67 (E): H 7.525 7.525 7.947 -0.422 RESID 68 (V): N 125.774 125.774 123.116 2.658 RESID 68 (V): HA 3.578 3.578 3.938 -0.360 RESID 68 (V): C 175.885 175.885 175.592 0.293 RESID 68 (V): CA 63.397 63.397 63.747 -0.350 RESID 68 (V): CB 32.452 32.452 31.086 1.366 RESID 68 (V): H 8.573 8.573 8.442 0.131 RESID 69 (Y): N 129.859 129.859 126.103 3.756 RESID 69 (Y): HA 4.642 4.642 4.634 0.008 RESID 69 (Y): C 176.100 176.100 175.588 0.512 RESID 69 (Y): CA 59.092 59.092 59.398 -0.306 RESID 69 (Y): CB 39.830 39.830 40.662 -0.832 RESID 69 (Y): H 9.801 9.801 8.519 1.282 RESID 70 (D): N 120.204 120.204 120.561 -0.357 RESID 70 (D): HA 4.772 4.772 4.919 -0.147 RESID 70 (D): C 176.622 176.622 176.019 0.603 RESID 70 (D): CA 52.885 52.885 53.365 -0.480 RESID 70 (D): CB 41.878 41.878 41.562 0.316 RESID 70 (D): H 8.348 8.348 8.094 0.254 RESID 71 (Q): N 125.440 125.440 125.061 0.379 RESID 71 (Q): HA 4.315 4.315 4.033 0.282 RESID 71 (Q): C 175.819 175.819 176.827 -1.008 RESID 71 (Q): CA 57.914 57.914 58.215 -0.301 RESID 71 (Q): CB 28.307 28.307 28.703 -0.396 RESID 71 (Q): H 9.097 9.097 8.857 0.240 RESID 72 (R): N 116.306 116.306 115.700 0.606 RESID 72 (R): HA 4.252 4.252 4.109 0.143 RESID 72 (R): C 178.087 178.087 176.374 1.713 RESID 72 (R): CA 58.532 58.532 57.269 1.263 RESID 72 (R): CB 30.143 30.143 30.782 -0.639 RESID 72 (R): H 8.534 8.534 8.130 0.404 RESID 73 (L): N 116.734 116.734 113.460 3.274 RESID 73 (L): HA 4.621 4.621 4.703 -0.082 RESID 73 (L): C 175.946 175.946 175.053 0.893 RESID 73 (L): CA 55.250 55.250 55.413 -0.162 RESID 73 (L): CB 46.960 46.960 44.396 2.564 RESID 73 (L): H 7.460 7.460 7.495 -0.035 RESID 74 (E): N 118.787 118.787 122.090 -3.303 RESID 74 (E): HA 5.403 5.403 4.664 0.739 RESID 74 (E): C 173.709 173.709 174.565 -0.856 RESID 74 (E): CA 54.914 54.914 55.719 -0.805 RESID 74 (E): CB 35.053 35.053 33.532 1.520 RESID 74 (E): H 7.752 7.752 8.083 -0.331 RESID 75 (I): N 119.803 119.803 122.013 -2.210 RESID 75 (I): HA 4.507 4.507 4.506 0.001 RESID 75 (I): C 172.126 172.126 173.844 -1.718 RESID 75 (I): CA 58.664 58.664 60.231 -1.567 RESID 75 (I): CB 42.560 42.560 41.935 0.625 RESID 75 (I): H 8.975 8.975 8.583 0.392 RESID 76 (S): N 123.236 123.236 124.218 -0.982 RESID 76 (S): HA 4.505 4.505 4.889 -0.384 RESID 76 (S): C 176.145 176.145 175.810 0.335 RESID 76 (S): CA 58.108 58.108 58.103 0.005 RESID 76 (S): CB 65.000 65.000 64.144 0.855 RESID 76 (S): H 8.810 8.810 8.488 0.322 RESID 77 (I): N 120.629 120.629 124.868 -4.239 RESID 77 (I): HA 3.935 3.935 3.721 0.214 RESID 77 (I): C 175.806 175.806 176.925 -1.119 RESID 77 (I): CA 61.928 61.928 63.713 -1.785 RESID 77 (I): CB 38.031 38.031 38.114 -0.083 RESID 77 (I): H 8.321 8.321 8.053 0.268 RESID 78 (E): N 121.032 121.032 117.538 3.494 RESID 78 (E): HA 4.082 4.082 3.973 0.109 RESID 78 (E): C 179.829 179.829 178.373 1.456 RESID 78 (E): CA 60.180 60.180 59.092 1.088 RESID 78 (E): CB 28.988 28.988 28.671 0.317 RESID 78 (E): H 8.222 8.222 8.292 -0.070 RESID 79 (E): N 120.710 120.710 121.251 -0.541 RESID 79 (E): HA 4.012 4.012 4.076 -0.064 RESID 79 (E): C 180.339 180.339 179.110 1.229 RESID 79 (E): CA 59.332 59.332 58.785 0.547 RESID 79 (E): CB 29.317 29.317 29.272 0.045 RESID 79 (E): H 7.908 7.908 7.769 0.139 RESID 80 (A): N 122.879 122.879 121.858 1.021 RESID 80 (A): HA 3.966 3.966 4.176 -0.210 RESID 80 (A): C 179.833 179.833 179.960 -0.127 RESID 80 (A): CA 55.881 55.881 55.003 0.878 RESID 80 (A): CB 18.870 18.870 18.130 0.740 RESID 80 (A): H 9.132 9.132 7.989 1.143 RESID 81 (Q): N 115.829 115.829 116.507 -0.678 RESID 81 (Q): HA 4.749 4.749 4.344 0.405 RESID 81 (Q): C 178.126 178.126 177.929 0.197 RESID 81 (Q): CA 57.682 57.682 57.970 -0.288 RESID 81 (Q): CB 27.307 27.307 28.668 -1.361 RESID 81 (Q): H 8.709 8.709 7.787 0.922 RESID 82 (G): N 105.531 105.531 106.737 -1.206 RESID 82 (G): C 174.917 174.917 175.003 -0.086 RESID 82 (G): CA 45.915 45.915 46.494 -0.579 RESID 82 (G): H 7.479 7.479 7.960 -0.481 RESID 83 (I): N 122.828 122.828 113.962 8.866 RESID 83 (I): HA 3.970 3.970 4.381 -0.411 RESID 83 (I): C 177.209 177.209 175.707 1.502 RESID 83 (I): CA 64.305 64.305 61.394 2.911 RESID 83 (I): CB 38.452 38.452 40.225 -1.774 RESID 83 (I): H 7.634 7.634 7.381 0.253 RESID 84 (H): N 118.927 118.927 120.183 -1.256 RESID 84 (H): HA 4.713 4.713 4.906 -0.193 RESID 84 (H): CA 55.487 55.487 54.641 0.846 RESID 84 (H): CB 33.506 33.506 32.097 1.409 RESID 84 (H): H 8.155 8.155 8.357 -0.202 RESID 85 (P): HA 4.456 4.456 4.638 -0.182 RESID 85 (P): C 177.357 177.357 177.283 0.074 RESID 85 (P): CA 64.475 64.475 64.114 0.361 RESID 85 (P): CB 32.489 32.489 32.131 0.358 RESID 86 (E): N 116.314 116.314 117.057 -0.743 RESID 86 (E): HA 4.286 4.286 4.131 0.155 RESID 86 (E): C 177.624 177.624 177.250 0.374 RESID 86 (E): CA 56.619 56.619 57.173 -0.554 RESID 86 (E): CB 29.389 29.389 29.609 -0.220 RESID 86 (E): H 8.938 8.938 7.803 1.135 RESID 87 (Y): N 119.773 119.773 120.134 -0.361 RESID 87 (Y): HA 4.744 4.744 4.211 0.533 RESID 87 (Y): C 174.533 174.533 176.303 -1.770 RESID 87 (Y): CA 59.117 59.117 59.335 -0.218 RESID 87 (Y): CB 38.859 38.859 38.761 0.098 RESID 87 (Y): H 7.447 7.447 7.359 0.088 RESID 88 (M): N 118.298 118.298 117.069 1.229 RESID 88 (M): HA 4.770 4.770 4.729 0.041 RESID 88 (M): C 175.638 175.638 173.888 1.750 RESID 88 (M): CA 53.133 53.133 54.629 -1.496 RESID 88 (M): CB 37.102 37.102 35.531 1.571 RESID 88 (M): H 9.023 9.023 8.303 0.720 RESID 89 (V): N 120.157 120.157 124.581 -4.424 RESID 89 (V): HA 3.330 3.330 3.690 -0.360 RESID 89 (V): C 177.432 177.432 176.817 0.615 RESID 89 (V): CA 65.675 65.675 64.688 0.987 RESID 89 (V): CB 31.321 31.321 30.860 0.461 RESID 89 (V): H 8.313 8.313 8.632 -0.319 RESID 90 (G): N 116.935 116.935 115.541 1.394 RESID 90 (G): C 175.196 175.196 174.442 0.754 RESID 90 (G): CA 44.685 44.685 44.716 -0.031 RESID 90 (G): H 8.551 8.551 8.876 -0.325 RESID 91 (D): N 121.616 121.616 122.184 -0.568 RESID 91 (D): HA 4.790 4.790 4.875 -0.085 RESID 91 (D): C 174.431 174.431 174.926 -0.495 RESID 91 (D): CA 55.011 55.011 54.100 0.911 RESID 91 (D): CB 42.079 42.079 42.061 0.018 RESID 91 (D): H 8.073 8.073 8.072 0.001 RESID 92 (V): N 118.919 118.919 115.316 3.603 RESID 92 (V): HA 4.709 4.709 4.975 -0.266 RESID 92 (V): C 175.602 175.602 174.272 1.330 RESID 92 (V): CA 61.527 61.527 59.537 1.990 RESID 92 (V): CB 34.110 34.110 34.683 -0.573 RESID 92 (V): H 8.216 8.216 8.064 0.152 RESID 93 (V): N 123.922 123.922 123.424 0.498 RESID 93 (V): HA 4.231 4.231 4.275 -0.044 RESID 93 (V): C 174.105 174.105 174.217 -0.112 RESID 93 (V): CA 59.644 59.644 59.218 0.426 RESID 93 (V): CB 34.661 34.661 35.421 -0.760 RESID 93 (V): H 8.812 8.812 8.070 0.742 RESID 94 (E): N 123.605 123.605 128.143 -4.538 RESID 94 (E): HA 5.347 5.347 5.200 0.147 RESID 94 (E): C 175.708 175.708 175.731 -0.023 RESID 94 (E): CA 54.979 54.979 55.048 -0.070 RESID 94 (E): CB 31.612 31.612 32.072 -0.460 RESID 94 (E): H 8.312 8.312 8.601 -0.289 RESID 95 (I): N 123.581 123.581 123.691 -0.110 RESID 95 (I): HA 4.601 4.601 4.513 0.088 RESID 95 (I): C 175.081 175.081 175.572 -0.491 RESID 95 (I): CA 58.601 58.601 59.733 -1.132 RESID 95 (I): CB 41.727 41.727 42.185 -0.458 RESID 95 (I): H 9.045 9.045 8.340 0.705 RESID 96 (E): N 128.094 128.094 126.960 1.134 RESID 96 (E): HA 4.098 4.098 3.931 0.167 RESID 96 (E): C 176.845 176.845 175.827 1.018 RESID 96 (E): CA 57.853 57.853 58.395 -0.542 RESID 96 (E): CB 28.323 28.323 29.518 -1.195 RESID 96 (E): H 9.256 9.256 8.968 0.288 RESID 97 (V): N 118.446 118.446 124.956 -6.510 RESID 97 (V): HA 4.568 4.568 4.193 0.375 RESID 97 (V): C 175.051 175.051 174.371 0.680 RESID 97 (V): CA 59.796 59.796 60.667 -0.871 RESID 97 (V): CB 32.399 32.399 33.175 -0.776 RESID 97 (V): H 8.609 8.609 8.741 -0.132 RESID 98 (T): N 119.118 119.118 117.016 2.102 RESID 98 (T): HA 3.320 3.320 3.904 -0.584 RESID 98 (T): CA 61.628 61.628 59.078 2.550 RESID 98 (T): CB 70.031 70.031 69.507 0.523 RESID 98 (T): H 7.396 7.396 7.267 0.129 RESID 99 (P): HA 4.458 4.458 4.628 -0.170 RESID 99 (P): CA 62.348 62.348 62.454 -0.106 RESID 99 (P): CB 33.182 33.182 32.659 0.523 RESID 100 (K): HA 4.126 4.126 4.099 0.027 RESID 100 (K): CA 58.773 58.773 58.220 0.553 RESID 100 (K): CB 32.195 32.195 32.268 -0.073 RESID 101 (D): HA 4.924 4.924 4.784 0.140 RESID 101 (D): C 176.884 176.884 176.664 0.220 RESID 101 (D): CA 54.134 54.134 53.420 0.714 RESID 101 (D): CB 40.272 40.272 40.858 -0.585 RESID 102 (F): N 118.703 118.703 121.304 -2.601 RESID 102 (F): HA 4.295 4.295 4.139 0.156 RESID 102 (F): C 176.477 176.477 177.297 -0.820 RESID 102 (F): CA 60.748 60.748 60.186 0.562 RESID 102 (F): CB 39.667 39.667 39.081 0.586 RESID 102 (F): H 7.862 7.862 7.732 0.130 RESID 103 (G): CA 47.430 47.430 47.264 0.166 RESID 104 (R): N 121.819 121.819 120.250 1.569 RESID 104 (R): HA 4.176 4.176 4.258 -0.082 RESID 104 (R): C 178.912 178.912 178.457 0.455 RESID 104 (R): CA 59.235 59.235 57.654 1.581 RESID 104 (R): CB 30.000 30.000 30.047 -0.048 RESID 104 (R): H 7.809 7.809 7.478 0.331 RESID 105 (I): N 120.331 120.331 120.622 -0.291 RESID 105 (I): HA 3.836 3.836 3.673 0.163 RESID 105 (I): C 179.206 179.206 177.991 1.215 RESID 105 (I): CA 63.025 63.025 62.980 0.045 RESID 105 (I): CB 38.127 38.127 36.123 2.005 RESID 105 (I): H 7.203 7.203 7.391 -0.188 RESID 106 (A): N 124.867 124.867 122.595 2.272 RESID 106 (A): HA 3.665 3.665 3.568 0.097 RESID 106 (A): C 178.590 178.590 178.962 -0.372 RESID 106 (A): CA 54.842 54.842 55.172 -0.330 RESID 106 (A): CB 18.659 18.659 17.913 0.746 RESID 106 (A): H 8.813 8.813 8.266 0.547 RESID 107 (A): N 119.597 119.597 120.833 -1.236 RESID 107 (A): HA 4.014 4.014 3.901 0.113 RESID 107 (A): C 180.214 180.214 179.147 1.067 RESID 107 (A): CA 55.454 55.454 54.824 0.630 RESID 107 (A): CB 18.260 18.260 18.101 0.159 RESID 107 (A): H 8.012 8.012 7.398 0.614 RESID 108 (Q): N 116.896 116.896 118.364 -1.468 RESID 108 (Q): HA 4.054 4.054 3.940 0.114 RESID 108 (Q): C 178.784 178.784 178.124 0.660 RESID 108 (Q): CA 58.705 58.705 59.043 -0.338 RESID 108 (Q): CB 28.647 28.647 28.727 -0.080 RESID 108 (Q): H 7.498 7.498 8.128 -0.630 RESID 109 (T): N 117.495 117.495 114.043 3.452 RESID 109 (T): HA 3.917 3.917 4.330 -0.413 RESID 109 (T): C 175.732 175.732 175.950 -0.218 RESID 109 (T): CA 66.989 66.989 65.586 1.403 RESID 109 (T): CB 68.766 68.766 68.720 0.046 RESID 109 (T): H 8.203 8.203 8.194 0.009 RESID 110 (A): N 122.308 122.308 125.436 -3.128 RESID 110 (A): HA 3.854 3.854 4.077 -0.223 RESID 110 (A): C 178.380 178.380 178.850 -0.470 RESID 110 (A): CA 55.903 55.903 55.078 0.825 RESID 110 (A): CB 18.524 18.524 18.396 0.128 RESID 110 (A): H 8.668 8.668 7.361 1.307 RESID 111 (K): N 115.552 115.552 117.860 -2.308 RESID 111 (K): HA 3.923 3.923 3.951 -0.028 RESID 111 (K): C 179.111 179.111 178.952 0.159 RESID 111 (K): CA 59.825 59.825 59.439 0.386 RESID 111 (K): CB 32.251 32.251 31.883 0.368 RESID 111 (K): H 7.642 7.642 8.631 -0.989 RESID 112 (Q): N 120.178 120.178 118.666 1.512 RESID 112 (Q): HA 4.060 4.060 4.135 -0.075 RESID 112 (Q): C 178.355 178.355 178.271 0.084 RESID 112 (Q): CA 59.240 59.240 58.107 1.133 RESID 112 (Q): CB 28.250 28.250 28.494 -0.244 RESID 112 (Q): H 7.798 7.798 7.677 0.121 RESID 113 (V): N 119.799 119.799 121.049 -1.250 RESID 113 (V): HA 3.705 3.705 3.735 -0.030 RESID 113 (V): C 178.303 178.303 177.786 0.517 RESID 113 (V): CA 66.277 66.277 66.703 -0.426 RESID 113 (V): CB 31.954 31.954 32.014 -0.060 RESID 113 (V): H 8.105 8.105 7.459 0.646 RESID 114 (V): N 118.265 118.265 116.952 1.313 RESID 114 (V): HA 3.392 3.392 3.685 -0.293 RESID 114 (V): C 177.360 177.360 177.849 -0.489 RESID 114 (V): CA 67.832 67.832 66.549 1.284 RESID 114 (V): CB 31.801 31.801 30.636 1.165 RESID 114 (V): H 8.180 8.180 8.441 -0.261 RESID 115 (T): N 113.460 113.460 114.485 -1.025 RESID 115 (T): HA 3.856 3.856 4.039 -0.183 RESID 115 (T): C 176.529 176.529 176.326 0.203 RESID 115 (T): CA 66.706 66.706 66.408 0.298 RESID 115 (T): CB 69.008 69.008 68.516 0.492 RESID 115 (T): H 8.143 8.143 7.658 0.485 RESID 116 (Q): N 120.129 120.129 120.061 0.068 RESID 116 (Q): HA 4.054 4.054 4.046 0.008 RESID 116 (Q): C 178.100 178.100 178.692 -0.592 RESID 116 (Q): CA 58.950 58.950 58.917 0.033 RESID 116 (Q): CB 28.244 28.244 28.446 -0.202 RESID 116 (Q): H 7.936 7.936 7.460 0.476 RESID 117 (R): N 117.838 117.838 119.549 -1.711 RESID 117 (R): HA 4.174 4.174 4.063 0.111 RESID 117 (R): C 179.138 179.138 178.582 0.556 RESID 117 (R): CA 57.461 57.461 58.474 -1.013 RESID 117 (R): CB 29.548 29.548 29.521 0.027 RESID 117 (R): H 8.240 8.240 8.211 0.029 RESID 118 (V): N 120.278 120.278 119.669 0.609 RESID 118 (V): HA 3.709 3.709 3.699 0.010 RESID 118 (V): C 177.597 177.597 178.328 -0.731 RESID 118 (V): CA 66.246 66.246 66.365 -0.119 RESID 118 (V): CB 31.785 31.785 31.226 0.559 RESID 118 (V): H 8.480 8.480 7.588 0.892 RESID 119 (R): N 120.197 120.197 119.375 0.822 RESID 119 (R): HA 4.173 4.173 4.129 0.044 RESID 119 (R): C 178.864 178.864 178.980 -0.116 RESID 119 (R): CA 58.772 58.772 58.820 -0.048 RESID 119 (R): CB 29.873 29.873 29.614 0.259 RESID 119 (R): H 7.899 7.899 7.956 -0.057 RESID 120 (E): N 118.768 118.768 119.599 -0.831 RESID 120 (E): HA 4.110 4.110 4.165 -0.055 RESID 120 (E): C 177.823 177.823 178.764 -0.941 RESID 120 (E): CA 58.223 58.223 58.525 -0.302 RESID 120 (E): CB 29.854 29.854 29.297 0.557 RESID 120 (E): H 8.084 8.084 7.528 0.556 RESID 121 (A): N 121.984 121.984 121.713 0.271 RESID 121 (A): HA 4.296 4.296 4.050 0.246 RESID 121 (A): C 178.586 178.586 179.947 -1.361 RESID 121 (A): CA 53.475 53.475 55.160 -1.685 RESID 121 (A): CB 18.856 18.856 18.279 0.577 RESID 121 (A): H 7.810 7.810 8.549 -0.739 RESID 122 (E): N 118.229 118.229 118.205 0.024 RESID 122 (E): HA 4.241 4.241 3.988 0.253 RESID 122 (E): C 176.839 176.839 178.645 -1.806 RESID 122 (E): CA 57.118 57.118 58.535 -1.417 RESID 122 (E): CB 30.018 30.018 29.177 0.841 RESID 122 (E): H 7.938 7.938 8.055 -0.117 RESID 123 (R): N 120.601 120.601 120.293 0.308 RESID 123 (R): HA 4.348 4.348 4.095 0.253 RESID 123 (R): C 176.071 176.071 176.298 -0.227 RESID 123 (R): CA 56.510 56.510 56.913 -0.403 RESID 123 (R): CB 30.765 30.765 30.716 0.049 RESID 123 (R): H 7.977 7.977 7.565 0.412 N HA C CA CB H RESID 5 (L): 4.791 0.154 -0.002 0.264 0.114 -0.115 RESID 6 (L): -0.976 0.000 1.223 0.652 -0.554 0.158 RESID 7 (D): 1.863 0.044 0.881 0.413 -0.579 0.691 RESID 8 (A): -0.030 0.109 0.966 -0.054 -0.676 0.306 RESID 9 (L): -0.480 0.260 0.092 -0.536 -0.421 0.510 RESID 10 (T): 2.823 0.607 -0.149 1.913 -1.737 0.773 RESID 11 (I): 2.383 0.018 -0.175 -0.250 0.105 -0.190 RESID 12 (L): 2.862 -0.053 0.320 1.148 0.936 0.499 RESID 13 (E): 0.776 0.146 1.690 1.138 0.732 0.168 RESID 14 (K): 2.088 0.049 ----- 1.378 0.821 0.472 RESID 15 (E): ----- -0.555 ----- 0.054 1.801 ----- RESID 16 (K): ----- 0.321 ----- -0.503 1.172 ----- RESID 17 (G): ----- ----- ----- 1.114 ----- ----- RESID 18 (I): -6.134 -0.199 -0.343 -0.155 -0.142 0.577 RESID 19 (S): -1.031 -0.478 ----- 1.222 -1.914 -0.430 RESID 20 (K): -1.915 0.074 0.373 0.397 0.699 -0.083 RESID 21 (E): -0.120 -0.120 0.343 0.548 0.295 -0.315 RESID 22 (I): -0.476 -0.036 1.633 -0.168 -0.725 -0.073 RESID 23 (I): -0.228 -0.002 0.012 1.147 -0.536 0.021 RESID 24 (I): 1.832 -0.109 -0.323 0.550 -0.200 0.584 RESID 25 (E): 1.145 -0.307 0.903 1.074 0.224 0.079 RESID 26 (A): -0.530 0.226 1.588 -0.046 -0.387 -0.043 RESID 27 (I): 3.139 -0.044 -0.572 1.009 0.258 1.141 RESID 28 (E): 0.662 -0.216 -0.188 1.475 0.436 1.237 RESID 29 (A): -1.826 0.146 1.456 0.534 -0.014 0.315 RESID 30 (A): -0.280 0.156 1.749 -0.300 0.365 0.502 RESID 31 (L): 0.293 0.189 -0.210 -0.467 1.308 0.667 RESID 32 (I): 3.282 0.010 0.475 0.608 -0.056 -0.080 RESID 33 (S): -1.541 0.184 0.375 -0.172 -0.708 -0.296 RESID 34 (A): -1.619 0.132 1.485 0.314 -0.023 0.315 RESID 35 (Y): 1.330 0.001 0.693 2.502 -0.955 0.884 RESID 36 (K): 0.800 -0.012 -0.228 0.777 0.194 0.556 RESID 37 (R): -0.622 -0.005 -0.351 0.041 0.970 0.428 RESID 38 (N): -4.097 0.233 -1.329 -0.596 2.904 -0.106 RESID 39 (F): -0.810 -0.240 ----- 2.800 1.207 0.547 RESID 40 (N): ----- -0.534 ----- 3.778 ----- ----- RESID 41 (Q): ----- -0.228 -0.491 0.771 0.731 ----- RESID 42 (A): -0.399 0.128 -0.393 -0.403 1.040 -0.264 RESID 43 (Q): 1.148 -0.117 1.482 1.490 -0.328 -0.113 RESID 44 (N): -1.185 0.343 0.064 -0.749 -1.000 0.557 RESID 45 (V): -1.191 1.133 1.256 -2.672 1.679 -0.313 RESID 46 (R): -3.195 -0.292 -0.205 0.762 0.334 -0.260 RESID 47 (V): -1.960 0.081 -2.338 -0.289 0.108 -0.105 RESID 48 (D): -0.625 -0.040 -0.760 -0.551 2.067 0.262 RESID 49 (L): 5.062 0.343 -1.291 -0.432 -0.354 0.745 RESID 50 (N): 2.260 -0.427 1.374 1.547 0.769 -0.222 RESID 51 (R): 1.382 -0.312 -0.654 -0.376 0.110 0.283 RESID 52 (E): -1.680 0.127 0.592 -0.357 1.353 0.107 RESID 53 (T): -2.285 -0.112 0.998 0.631 1.567 0.503 RESID 54 (G): 1.218 ----- -1.703 -0.856 ----- 0.465 RESID 55 (S): -0.159 -0.439 1.000 1.636 -1.921 0.114 RESID 56 (I): 5.122 0.427 0.941 -0.649 -1.777 0.021 RESID 57 (R): -0.597 0.159 0.293 0.714 2.262 0.341 RESID 58 (V): -2.496 -0.273 -0.356 0.283 1.738 0.335 RESID 59 (F): -1.103 -0.290 0.317 1.510 -0.498 -0.294 RESID 60 (A): 1.566 0.286 -0.352 -0.432 1.722 0.609 RESID 61 (R): -3.664 0.097 0.911 -0.736 -0.071 -0.289 RESID 62 (K): -0.577 0.209 -0.935 -0.259 1.165 0.538 RESID 63 (D): -2.951 0.260 -0.615 -0.473 1.170 -0.486 RESID 64 (V): -3.501 0.049 1.767 -0.933 -0.936 0.727 RESID 65 (V): -0.158 0.355 -0.340 -0.510 0.404 0.143 RESID 66 (D): -3.018 0.164 1.256 0.581 0.458 -0.328 RESID 67 (E): -0.132 -0.117 -1.037 0.011 -0.695 -0.422 RESID 68 (V): 2.658 -0.360 0.293 -0.350 1.366 0.131 RESID 69 (Y): 3.756 0.008 0.512 -0.306 -0.832 1.282 RESID 70 (D): -0.357 -0.147 0.603 -0.480 0.316 0.254 RESID 71 (Q): 0.379 0.282 -1.008 -0.301 -0.396 0.240 RESID 72 (R): 0.606 0.143 1.713 1.263 -0.639 0.404 RESID 73 (L): 3.274 -0.082 0.893 -0.162 2.564 -0.035 RESID 74 (E): -3.303 0.739 -0.856 -0.805 1.520 -0.331 RESID 75 (I): -2.210 0.001 -1.718 -1.567 0.625 0.392 RESID 76 (S): -0.982 -0.384 0.335 0.005 0.855 0.322 RESID 77 (I): -4.239 0.214 -1.119 -1.785 -0.083 0.268 RESID 78 (E): 3.494 0.109 1.456 1.088 0.317 -0.070 RESID 79 (E): -0.541 -0.064 1.229 0.547 0.045 0.139 RESID 80 (A): 1.021 -0.210 -0.127 0.878 0.740 1.143 RESID 81 (Q): -0.678 0.405 0.197 -0.288 -1.361 0.922 RESID 82 (G): -1.206 ----- -0.086 -0.579 ----- -0.481 RESID 83 (I): 8.866 -0.411 1.502 2.911 -1.774 0.253 RESID 84 (H): -1.256 -0.193 ----- 0.846 1.409 -0.202 RESID 85 (P): ----- -0.182 0.074 0.361 0.358 ----- RESID 86 (E): -0.743 0.155 0.374 -0.554 -0.220 1.135 RESID 87 (Y): -0.361 0.533 -1.770 -0.218 0.098 0.088 RESID 88 (M): 1.229 0.041 1.750 -1.496 1.571 0.720 RESID 89 (V): -4.424 -0.360 0.615 0.987 0.461 -0.319 RESID 90 (G): 1.394 ----- 0.754 -0.031 ----- -0.325 RESID 91 (D): -0.568 -0.085 -0.495 0.911 0.018 0.001 RESID 92 (V): 3.603 -0.266 1.330 1.990 -0.573 0.152 RESID 93 (V): 0.498 -0.044 -0.112 0.426 -0.760 0.742 RESID 94 (E): -4.538 0.147 -0.023 -0.070 -0.460 -0.289 RESID 95 (I): -0.110 0.088 -0.491 -1.132 -0.458 0.705 RESID 96 (E): 1.134 0.167 1.018 -0.542 -1.195 0.288 RESID 97 (V): -6.510 0.375 0.680 -0.871 -0.776 -0.132 RESID 98 (T): 2.102 -0.584 ----- 2.550 0.523 0.129 RESID 99 (P): ----- -0.170 ----- -0.106 0.523 ----- RESID 100 (K): ----- 0.027 ----- 0.553 -0.073 ----- RESID 101 (D): ----- 0.140 0.220 0.714 -0.585 ----- RESID 102 (F): -2.601 0.156 -0.820 0.562 0.586 0.130 RESID 103 (G): ----- ----- ----- 0.166 ----- ----- RESID 104 (R): 1.569 -0.082 0.455 1.581 -0.048 0.331 RESID 105 (I): -0.291 0.163 1.215 0.045 2.005 -0.188 RESID 106 (A): 2.272 0.097 -0.372 -0.330 0.746 0.547 RESID 107 (A): -1.236 0.113 1.067 0.630 0.159 0.614 RESID 108 (Q): -1.468 0.114 0.660 -0.338 -0.080 -0.630 RESID 109 (T): 3.452 -0.413 -0.218 1.403 0.046 0.009 RESID 110 (A): -3.128 -0.223 -0.470 0.825 0.128 1.307 RESID 111 (K): -2.308 -0.028 0.159 0.386 0.368 -0.989 RESID 112 (Q): 1.512 -0.075 0.084 1.133 -0.244 0.121 RESID 113 (V): -1.250 -0.030 0.517 -0.426 -0.060 0.646 RESID 114 (V): 1.313 -0.293 -0.489 1.284 1.165 -0.261 RESID 115 (T): -1.025 -0.183 0.203 0.298 0.492 0.485 RESID 116 (Q): 0.068 0.008 -0.592 0.033 -0.202 0.476 RESID 117 (R): -1.711 0.111 0.556 -1.013 0.027 0.029 RESID 118 (V): 0.609 0.010 -0.731 -0.119 0.559 0.892 RESID 119 (R): 0.822 0.044 -0.116 -0.048 0.259 -0.057 RESID 120 (E): -0.831 -0.055 -0.941 -0.302 0.557 0.556 RESID 121 (A): 0.271 0.246 -1.361 -1.685 0.577 -0.739 RESID 122 (E): 0.024 0.253 -1.806 -1.417 0.841 -0.117 RESID 123 (R): 0.308 0.253 -0.227 -0.403 0.049 0.412 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 109 Average Difference: 0.068 +/- 2.392 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 125 Average Difference: -0.041 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 108 Average Difference: -0.176 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 120 Average Difference: -0.250 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 114 Average Difference: -0.237 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 109 Average Difference: -0.215 +/- 0.453 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.094 0.044 RESID 4 (E): C 179.152 179.152 178.466 0.686 RESID 4 (E): CA 59.566 59.566 59.407 0.159 RESID 4 (E): CB 29.407 29.407 29.351 0.056 RESID 5 (L): N 121.360 121.360 120.121 1.239 RESID 5 (L): HA 4.195 4.195 4.143 0.052 RESID 5 (L): C 178.179 178.179 177.940 0.239 RESID 5 (L): CA 57.830 57.830 57.862 -0.032 RESID 5 (L): CB 41.630 41.630 41.736 -0.106 RESID 5 (L): H 7.877 7.877 7.423 0.454 RESID 6 (L): N 118.058 118.058 118.823 -0.765 RESID 6 (L): HA 3.919 3.919 3.941 -0.022 RESID 6 (L): C 180.274 180.274 179.126 1.148 RESID 6 (L): CA 58.221 58.221 57.928 0.293 RESID 6 (L): CB 40.684 40.684 41.370 -0.687 RESID 6 (L): H 7.685 7.685 7.404 0.281 RESID 7 (D): N 120.662 120.662 118.673 1.989 RESID 7 (D): HA 4.416 4.416 4.406 0.010 RESID 7 (D): C 178.738 178.738 177.904 0.834 RESID 7 (D): CA 57.519 57.519 57.035 0.485 RESID 7 (D): CB 40.167 40.167 41.583 -1.416 RESID 7 (D): H 8.427 8.427 8.496 -0.069 RESID 8 (A): N 122.612 122.612 123.129 -0.517 RESID 8 (A): HA 4.146 4.146 4.037 0.109 RESID 8 (A): C 180.787 180.787 179.804 0.983 RESID 8 (A): CA 55.165 55.165 55.169 -0.004 RESID 8 (A): CB 17.711 17.711 18.277 -0.566 RESID 8 (A): H 7.847 7.847 7.862 -0.015 RESID 9 (L): N 116.977 116.977 117.601 -0.624 RESID 9 (L): HA 4.115 4.115 3.842 0.273 RESID 9 (L): C 179.510 179.510 179.329 0.181 RESID 9 (L): CA 57.468 57.468 58.052 -0.584 RESID 9 (L): CB 41.203 41.203 41.601 -0.398 RESID 9 (L): H 8.256 8.256 7.614 0.642 RESID 10 (T): N 118.764 118.764 116.062 2.702 RESID 10 (T): HA 4.487 4.487 3.838 0.649 RESID 10 (T): C 176.567 176.567 176.699 -0.132 RESID 10 (T): CA 68.768 68.768 66.855 1.913 RESID 10 (T): CB 66.961 66.961 68.626 -1.665 RESID 10 (T): H 8.218 8.218 7.346 0.872 RESID 11 (I): N 122.555 122.555 119.976 2.579 RESID 11 (I): HA 3.779 3.779 3.717 0.062 RESID 11 (I): C 177.793 177.793 177.660 0.133 RESID 11 (I): CA 64.695 64.695 65.090 -0.395 RESID 11 (I): CB 37.856 37.856 37.746 0.110 RESID 11 (I): H 7.632 7.632 7.737 -0.105 RESID 12 (L): N 120.469 120.469 117.034 3.435 RESID 12 (L): HA 4.065 4.065 4.089 -0.024 RESID 12 (L): C 179.139 179.139 179.395 -0.256 RESID 12 (L): CA 57.944 57.944 56.708 1.236 RESID 12 (L): CB 42.170 42.170 41.184 0.986 RESID 12 (L): H 7.951 7.951 7.602 0.349 RESID 13 (E): N 119.669 119.669 120.859 -1.190 RESID 13 (E): HA 4.183 4.183 3.993 0.190 RESID 13 (E): C 179.007 179.007 177.747 1.260 RESID 13 (E): CA 59.703 59.703 58.834 0.869 RESID 13 (E): CB 30.110 30.110 28.994 1.116 RESID 13 (E): H 8.003 8.003 7.702 0.301 RESID 14 (K): N 118.935 118.935 116.864 2.071 RESID 14 (K): HA 4.124 4.124 4.040 0.084 RESID 14 (K): CA 58.847 58.847 57.666 1.181 RESID 14 (K): CB 33.053 33.053 32.799 0.254 RESID 14 (K): H 7.862 7.862 7.428 0.434 RESID 15 (E): HA 3.693 3.693 4.281 -0.588 RESID 15 (E): CA 56.688 56.688 56.586 0.102 RESID 15 (E): CB 32.204 32.204 30.227 1.976 RESID 16 (K): HA 4.678 4.678 4.298 0.380 RESID 16 (K): CA 55.135 55.135 56.524 -1.389 RESID 16 (K): CB 34.049 34.049 33.301 0.748 RESID 17 (G): CA 46.541 46.541 45.401 1.140 RESID 18 (I): N 115.364 115.364 119.664 -4.300 RESID 18 (I): HA 4.079 4.079 4.228 -0.149 RESID 18 (I): C 174.751 174.751 174.753 -0.002 RESID 18 (I): CA 60.333 60.333 60.453 -0.120 RESID 18 (I): CB 39.044 39.044 40.411 -1.367 RESID 18 (I): H 8.203 8.203 7.613 0.590 RESID 19 (S): N 119.891 119.891 120.299 -0.408 RESID 19 (S): HA 4.362 4.362 4.872 -0.510 RESID 19 (S): CA 58.476 58.476 57.004 1.472 RESID 19 (S): CB 63.533 63.533 64.558 -1.025 RESID 19 (S): H 8.253 8.253 8.546 -0.293 RESID 20 (K): N 124.782 124.782 127.076 -2.294 RESID 20 (K): HA 4.137 4.137 4.172 -0.035 RESID 20 (K): C 177.889 177.889 177.418 0.471 RESID 20 (K): CA 59.485 59.485 58.922 0.563 RESID 20 (K): CB 32.711 32.711 32.184 0.527 RESID 20 (K): H 8.918 8.918 8.886 0.032 RESID 21 (E): N 117.831 117.831 118.398 -0.567 RESID 21 (E): HA 3.957 3.957 4.055 -0.098 RESID 21 (E): C 178.822 178.822 178.765 0.057 RESID 21 (E): CA 59.529 59.529 59.131 0.398 RESID 21 (E): CB 29.237 29.237 29.240 -0.003 RESID 21 (E): H 8.361 8.361 8.565 -0.204 RESID 22 (I): N 118.690 118.690 118.590 0.100 RESID 22 (I): HA 3.884 3.884 3.904 -0.020 RESID 22 (I): C 179.247 179.247 177.568 1.679 RESID 22 (I): CA 63.735 63.735 64.142 -0.407 RESID 22 (I): CB 37.415 37.415 37.922 -0.507 RESID 22 (I): H 7.353 7.353 7.403 -0.050 RESID 23 (I): N 120.880 120.880 120.887 -0.007 RESID 23 (I): HA 3.733 3.733 3.699 0.034 RESID 23 (I): C 177.817 177.817 178.018 -0.201 RESID 23 (I): CA 64.172 64.172 63.970 0.202 RESID 23 (I): CB 36.473 36.473 36.750 -0.277 RESID 23 (I): H 7.571 7.571 7.148 0.423 RESID 24 (I): N 121.460 121.460 119.666 1.794 RESID 24 (I): HA 3.486 3.486 3.549 -0.063 RESID 24 (I): C 177.759 177.759 177.982 -0.223 RESID 24 (I): CA 66.641 66.641 66.172 0.469 RESID 24 (I): CB 37.307 37.307 37.473 -0.166 RESID 24 (I): H 8.709 8.709 7.720 0.989 RESID 25 (E): N 119.323 119.323 118.271 1.052 RESID 25 (E): HA 4.177 4.177 4.389 -0.212 RESID 25 (E): C 179.348 179.348 178.671 0.677 RESID 25 (E): CA 59.951 59.951 59.113 0.838 RESID 25 (E): CB 29.340 29.340 29.258 0.082 RESID 25 (E): H 8.048 8.048 8.215 -0.167 RESID 26 (A): N 122.390 122.390 122.868 -0.478 RESID 26 (A): HA 4.325 4.325 4.106 0.219 RESID 26 (A): C 181.440 181.440 179.769 1.671 RESID 26 (A): CA 54.935 54.935 54.914 0.021 RESID 26 (A): CB 17.834 17.834 18.250 -0.416 RESID 26 (A): H 7.768 7.768 7.511 0.257 RESID 27 (I): N 122.342 122.342 119.169 3.173 RESID 27 (I): HA 3.575 3.575 3.609 -0.034 RESID 27 (I): C 177.541 177.541 178.071 -0.530 RESID 27 (I): CA 66.536 66.536 65.650 0.886 RESID 27 (I): CB 37.886 37.886 37.698 0.188 RESID 27 (I): H 8.805 8.805 7.725 1.080 RESID 28 (E): N 120.188 120.188 119.583 0.605 RESID 28 (E): HA 3.687 3.687 3.910 -0.223 RESID 28 (E): C 178.707 178.707 178.918 -0.211 RESID 28 (E): CA 61.458 61.458 59.945 1.513 RESID 28 (E): CB 29.624 29.624 29.171 0.453 RESID 28 (E): H 8.882 8.882 7.721 1.161 RESID 29 (A): N 119.293 119.293 121.210 -1.917 RESID 29 (A): HA 4.214 4.214 4.065 0.149 RESID 29 (A): C 181.200 181.200 179.724 1.476 RESID 29 (A): CA 55.435 55.435 54.913 0.522 RESID 29 (A): CB 18.090 18.090 18.067 0.023 RESID 29 (A): H 8.065 8.065 7.865 0.200 RESID 30 (A): N 121.729 121.729 122.069 -0.340 RESID 30 (A): HA 4.307 4.307 4.159 0.148 RESID 30 (A): C 181.315 181.315 179.496 1.819 RESID 30 (A): CA 54.594 54.594 54.849 -0.255 RESID 30 (A): CB 18.704 18.704 18.364 0.340 RESID 30 (A): H 8.099 8.099 7.460 0.639 RESID 31 (L): N 120.900 120.900 120.415 0.485 RESID 31 (L): HA 4.347 4.347 4.111 0.236 RESID 31 (L): C 179.137 179.137 179.371 -0.234 RESID 31 (L): CA 57.569 57.569 58.215 -0.646 RESID 31 (L): CB 42.353 42.353 41.110 1.243 RESID 31 (L): H 8.863 8.863 8.155 0.708 RESID 32 (I): N 122.410 122.410 118.751 3.659 RESID 32 (I): HA 3.699 3.699 3.707 -0.008 RESID 32 (I): C 178.303 178.303 177.836 0.467 RESID 32 (I): CA 66.066 66.066 65.233 0.833 RESID 32 (I): CB 37.882 37.882 37.924 -0.042 RESID 32 (I): H 8.234 8.234 8.517 -0.283 RESID 33 (S): N 114.201 114.201 115.668 -1.467 RESID 33 (S): HA 4.311 4.311 4.141 0.170 RESID 33 (S): C 177.012 177.012 176.722 0.290 RESID 33 (S): CA 61.860 61.860 61.682 0.178 RESID 33 (S): CB 62.508 62.508 63.192 -0.684 RESID 33 (S): H 7.558 7.558 7.737 -0.179 RESID 34 (A): N 122.893 122.893 124.455 -1.562 RESID 34 (A): HA 4.215 4.215 4.080 0.135 RESID 34 (A): C 180.814 180.814 179.251 1.563 RESID 34 (A): CA 55.283 55.283 54.967 0.316 RESID 34 (A): CB 18.273 18.273 18.334 -0.061 RESID 34 (A): H 8.409 8.409 8.318 0.091 RESID 35 (Y): N 120.259 120.259 118.747 1.512 RESID 35 (Y): HA 4.393 4.393 4.404 -0.011 RESID 35 (Y): C 177.892 177.892 177.102 0.790 RESID 35 (Y): CA 63.071 63.071 60.404 2.667 RESID 35 (Y): CB 38.021 38.021 39.015 -0.994 RESID 35 (Y): H 8.975 8.975 8.031 0.944 RESID 36 (K): N 120.942 120.942 119.956 0.986 RESID 36 (K): HA 4.032 4.032 4.050 -0.018 RESID 36 (K): C 177.797 177.797 178.073 -0.276 RESID 36 (K): CA 59.900 59.900 58.964 0.936 RESID 36 (K): CB 32.429 32.429 32.207 0.222 RESID 36 (K): H 8.654 8.654 7.848 0.806 RESID 37 (R): N 115.139 115.139 116.330 -1.191 RESID 37 (R): HA 4.101 4.101 4.119 -0.018 RESID 37 (R): C 177.517 177.517 178.105 -0.588 RESID 37 (R): CA 58.276 58.276 58.199 0.077 RESID 37 (R): CB 31.014 31.014 29.887 1.127 RESID 37 (R): H 8.138 8.138 7.767 0.371 RESID 38 (N): N 112.555 112.555 116.696 -4.141 RESID 38 (N): HA 4.540 4.540 4.273 0.267 RESID 38 (N): C 173.994 173.994 175.406 -1.412 RESID 38 (N): CA 54.722 54.722 55.325 -0.603 RESID 38 (N): CB 42.077 42.077 39.004 3.073 RESID 38 (N): H 7.426 7.426 7.434 -0.008 RESID 39 (F): N 116.711 116.711 117.104 -0.393 RESID 39 (F): HA 4.569 4.569 4.842 -0.273 RESID 39 (F): CA 58.913 58.913 56.000 2.913 RESID 39 (F): CB 39.781 39.781 38.533 1.248 RESID 39 (F): H 7.959 7.959 7.383 0.576 RESID 40 (N): HA 4.018 4.018 4.540 -0.522 RESID 40 (N): CA 58.944 58.944 55.107 3.837 RESID 41 (Q): HA 4.298 4.298 4.442 -0.144 RESID 41 (Q): C 175.237 175.237 175.731 -0.494 RESID 41 (Q): CA 57.360 57.360 56.687 0.673 RESID 41 (Q): CB 28.724 28.724 27.833 0.891 RESID 42 (A): N 120.514 120.514 121.500 -0.986 RESID 42 (A): HA 4.622 4.622 4.438 0.184 RESID 42 (A): C 175.922 175.922 176.620 -0.698 RESID 42 (A): CA 51.841 51.841 52.274 -0.433 RESID 42 (A): CB 21.576 21.576 20.397 1.179 RESID 42 (A): H 7.817 7.817 8.146 -0.329 RESID 43 (Q): N 117.594 117.594 114.887 2.707 RESID 43 (Q): HA 4.265 4.265 4.644 -0.379 RESID 43 (Q): C 174.942 174.942 173.752 1.190 RESID 43 (Q): CA 57.047 57.047 54.977 2.070 RESID 43 (Q): CB 30.863 30.863 31.747 -0.884 RESID 43 (Q): H 7.400 7.400 7.535 -0.135 RESID 44 (N): N 120.467 120.467 120.133 0.334 RESID 44 (N): HA 5.005 5.005 4.720 0.285 RESID 44 (N): C 174.365 174.365 174.348 0.017 RESID 44 (N): CA 52.381 52.381 52.958 -0.577 RESID 44 (N): CB 38.177 38.177 39.084 -0.907 RESID 44 (N): H 9.123 9.123 8.586 0.537 RESID 45 (V): N 115.479 115.479 116.287 -0.808 RESID 45 (V): HA 5.376 5.376 4.251 1.125 RESID 45 (V): C 174.908 174.908 174.050 0.858 RESID 45 (V): CA 59.022 59.022 62.213 -3.191 RESID 45 (V): CB 35.776 35.776 34.888 0.888 RESID 45 (V): H 7.732 7.732 8.168 -0.436 RESID 46 (R): N 121.146 121.146 126.094 -4.948 RESID 46 (R): HA 4.566 4.566 4.824 -0.258 RESID 46 (R): C 173.790 173.790 174.361 -0.571 RESID 46 (R): CA 54.762 54.762 54.082 0.680 RESID 46 (R): CB 33.946 33.946 31.941 2.006 RESID 46 (R): H 8.850 8.850 9.139 -0.289 RESID 47 (V): N 122.339 122.339 125.283 -2.944 RESID 47 (V): HA 4.741 4.741 4.541 0.200 RESID 47 (V): C 173.541 173.541 176.157 -2.616 RESID 47 (V): CA 60.893 60.893 61.623 -0.730 RESID 47 (V): CB 33.563 33.563 33.131 0.432 RESID 47 (V): H 8.444 8.444 8.577 -0.133 RESID 48 (D): N 127.701 127.701 128.067 -0.366 RESID 48 (D): HA 4.946 4.946 4.966 -0.020 RESID 48 (D): C 173.744 173.744 174.278 -0.534 RESID 48 (D): CA 52.651 52.651 53.223 -0.572 RESID 48 (D): CB 45.225 45.225 43.822 1.403 RESID 48 (D): H 9.068 9.068 8.716 0.352 RESID 49 (L): N 130.945 130.945 125.937 5.008 RESID 49 (L): HA 4.774 4.774 4.710 0.064 RESID 49 (L): C 174.531 174.531 175.741 -1.210 RESID 49 (L): CA 54.337 54.337 54.565 -0.228 RESID 49 (L): CB 43.192 43.192 43.828 -0.636 RESID 49 (L): H 9.369 9.369 8.612 0.757 RESID 50 (N): N 126.268 126.268 124.751 1.517 RESID 50 (N): HA 4.629 4.629 5.044 -0.415 RESID 50 (N): C 176.602 176.602 175.337 1.265 RESID 50 (N): CA 54.048 54.048 52.418 1.630 RESID 50 (N): CB 39.891 39.891 39.108 0.783 RESID 50 (N): H 8.672 8.672 8.928 -0.256 RESID 51 (R): N 125.897 125.897 124.799 1.098 RESID 51 (R): HA 3.789 3.789 4.023 -0.234 RESID 51 (R): C 175.681 175.681 176.515 -0.834 RESID 51 (R): CA 58.162 58.162 58.401 -0.239 RESID 51 (R): CB 29.944 29.944 29.886 0.058 RESID 51 (R): H 8.984 8.984 8.722 0.262 RESID 52 (E): N 116.733 116.733 118.610 -1.877 RESID 52 (E): HA 4.368 4.368 4.205 0.163 RESID 52 (E): C 178.049 178.049 177.474 0.575 RESID 52 (E): CA 58.048 58.048 58.298 -0.250 RESID 52 (E): CB 30.716 30.716 29.343 1.373 RESID 52 (E): H 8.541 8.541 8.556 -0.015 RESID 53 (T): N 106.556 106.556 107.389 -0.833 RESID 53 (T): HA 4.424 4.424 4.597 -0.173 RESID 53 (T): C 176.352 176.352 175.006 1.346 RESID 53 (T): CA 61.320 61.320 61.057 0.263 RESID 53 (T): CB 71.220 71.220 69.546 1.674 RESID 53 (T): H 8.085 8.085 7.534 0.551 RESID 54 (G): N 111.843 111.843 110.298 1.545 RESID 54 (G): C 172.690 172.690 174.260 -1.570 RESID 54 (G): CA 45.417 45.417 46.286 -0.869 RESID 54 (G): H 8.330 8.330 7.830 0.500 RESID 55 (S): N 113.844 113.844 113.750 0.094 RESID 55 (S): HA 4.279 4.279 4.648 -0.369 RESID 55 (S): C 174.127 174.127 173.147 0.980 RESID 55 (S): CA 59.229 59.229 58.070 1.159 RESID 55 (S): CB 63.939 63.939 65.388 -1.449 RESID 55 (S): H 7.653 7.653 7.533 0.120 RESID 56 (I): N 125.286 125.286 119.947 5.339 RESID 56 (I): HA 5.082 5.082 4.717 0.365 RESID 56 (I): C 175.346 175.346 174.265 1.081 RESID 56 (I): CA 59.967 59.967 60.437 -0.470 RESID 56 (I): CB 40.165 40.165 42.362 -2.197 RESID 56 (I): H 8.478 8.478 8.475 0.003 RESID 57 (R): N 126.332 126.332 127.257 -0.925 RESID 57 (R): HA 4.740 4.740 4.587 0.153 RESID 57 (R): C 173.921 173.921 173.564 0.357 RESID 57 (R): CA 54.311 54.311 53.865 0.446 RESID 57 (R): CB 35.805 35.805 33.180 2.625 RESID 57 (R): H 8.590 8.590 8.425 0.165 RESID 58 (V): N 120.987 120.987 123.339 -2.352 RESID 58 (V): HA 4.334 4.334 4.007 0.327 RESID 58 (V): C 174.204 174.204 174.035 0.169 RESID 58 (V): CA 60.861 60.861 61.742 -0.881 RESID 58 (V): CB 33.383 33.383 32.138 1.245 RESID 58 (V): H 8.585 8.585 8.245 0.340 RESID 59 (F): N 124.913 124.913 126.654 -1.741 RESID 59 (F): HA 5.046 5.046 5.402 -0.356 RESID 59 (F): C 174.446 174.446 174.487 -0.041 RESID 59 (F): CA 56.695 56.695 55.223 1.472 RESID 59 (F): CB 42.779 42.779 43.119 -0.340 RESID 59 (F): H 8.920 8.920 8.586 0.334 RESID 60 (A): N 124.035 124.035 124.045 -0.010 RESID 60 (A): HA 5.102 5.102 4.766 0.336 RESID 60 (A): C 176.017 176.017 176.638 -0.621 RESID 60 (A): CA 50.083 50.083 50.767 -0.684 RESID 60 (A): CB 22.400 22.400 20.404 1.996 RESID 60 (A): H 9.457 9.457 8.814 0.643 RESID 61 (R): N 121.530 121.530 125.089 -3.559 RESID 61 (R): HA 4.958 4.958 4.645 0.313 RESID 61 (R): C 176.737 176.737 175.490 1.247 RESID 61 (R): CA 55.375 55.375 55.792 -0.417 RESID 61 (R): CB 31.230 31.230 30.768 0.462 RESID 61 (R): H 8.447 8.447 8.725 -0.278 RESID 62 (K): N 124.784 124.784 125.865 -1.081 RESID 62 (K): HA 4.709 4.709 4.445 0.264 RESID 62 (K): C 173.899 173.899 174.961 -1.062 RESID 62 (K): CA 54.812 54.812 55.028 -0.216 RESID 62 (K): CB 37.147 37.147 35.248 1.899 RESID 62 (K): H 9.137 9.137 8.000 1.137 RESID 63 (D): N 122.552 122.552 125.220 -2.668 RESID 63 (D): HA 4.877 4.877 4.651 0.226 RESID 63 (D): C 175.560 175.560 176.541 -0.981 RESID 63 (D): CA 54.576 54.576 54.380 0.196 RESID 63 (D): CB 42.841 42.841 41.178 1.663 RESID 63 (D): H 8.334 8.334 8.762 -0.428 RESID 64 (V): N 123.109 123.109 126.779 -3.670 RESID 64 (V): HA 4.557 4.557 4.417 0.140 RESID 64 (V): C 177.260 177.260 175.307 1.953 RESID 64 (V): CA 62.268 62.268 63.247 -0.979 RESID 64 (V): CB 30.348 30.348 31.335 -0.987 RESID 64 (V): H 8.693 8.693 8.547 0.146 RESID 65 (V): N 122.320 122.320 121.609 0.711 RESID 65 (V): HA 4.939 4.939 4.472 0.467 RESID 65 (V): C 174.754 174.754 174.774 -0.020 RESID 65 (V): CA 59.173 59.173 60.203 -1.030 RESID 65 (V): CB 36.289 36.289 35.285 1.004 RESID 65 (V): H 8.656 8.656 8.418 0.238 RESID 66 (D): N 119.805 119.805 122.098 -2.293 RESID 66 (D): HA 4.499 4.499 4.308 0.191 RESID 66 (D): C 176.565 176.565 175.667 0.898 RESID 66 (D): CA 57.236 57.236 56.513 0.723 RESID 66 (D): CB 41.662 41.662 41.219 0.443 RESID 66 (D): H 8.628 8.628 8.708 -0.080 RESID 67 (E): N 117.604 117.604 116.108 1.496 RESID 67 (E): HA 4.350 4.350 4.319 0.031 RESID 67 (E): C 173.736 173.736 175.265 -1.529 RESID 67 (E): CA 55.203 55.203 54.328 0.875 RESID 67 (E): CB 32.240 32.240 32.880 -0.640 RESID 67 (E): H 7.525 7.525 7.488 0.037 RESID 68 (V): N 125.774 125.774 123.410 2.364 RESID 68 (V): HA 3.578 3.578 3.632 -0.054 RESID 68 (V): C 175.885 175.885 175.691 0.194 RESID 68 (V): CA 63.397 63.397 64.018 -0.621 RESID 68 (V): CB 32.452 32.452 31.488 0.964 RESID 68 (V): H 8.573 8.573 8.332 0.241 RESID 69 (Y): N 129.859 129.859 125.867 3.992 RESID 69 (Y): HA 4.642 4.642 4.674 -0.032 RESID 69 (Y): C 176.100 176.100 175.639 0.461 RESID 69 (Y): CA 59.092 59.092 57.355 1.738 RESID 69 (Y): CB 39.830 39.830 39.653 0.177 RESID 69 (Y): H 9.801 9.801 8.303 1.498 RESID 70 (D): N 120.204 120.204 120.742 -0.538 RESID 70 (D): HA 4.772 4.772 4.878 -0.106 RESID 70 (D): C 176.622 176.622 176.191 0.431 RESID 70 (D): CA 52.885 52.885 53.105 -0.220 RESID 70 (D): CB 41.878 41.878 41.236 0.642 RESID 70 (D): H 8.348 8.348 8.023 0.326 RESID 71 (Q): N 125.440 125.440 124.479 0.961 RESID 71 (Q): HA 4.315 4.315 4.052 0.263 RESID 71 (Q): C 175.819 175.819 176.679 -0.860 RESID 71 (Q): CA 57.914 57.914 57.993 -0.079 RESID 71 (Q): CB 28.307 28.307 28.918 -0.611 RESID 71 (Q): H 9.097 9.097 8.769 0.328 RESID 72 (R): N 116.306 116.306 114.593 1.713 RESID 72 (R): HA 4.252 4.252 4.185 0.067 RESID 72 (R): C 178.087 178.087 175.230 2.857 RESID 72 (R): CA 58.532 58.532 57.424 1.108 RESID 72 (R): CB 30.143 30.143 30.751 -0.608 RESID 72 (R): H 8.534 8.534 7.972 0.562 RESID 73 (L): N 116.734 116.734 113.675 3.059 RESID 73 (L): HA 4.621 4.621 4.667 -0.046 RESID 73 (L): C 175.946 175.946 174.943 1.003 RESID 73 (L): CA 55.250 55.250 55.638 -0.388 RESID 73 (L): CB 46.960 46.960 44.324 2.636 RESID 73 (L): H 7.460 7.460 7.307 0.153 RESID 74 (E): N 118.787 118.787 121.887 -3.100 RESID 74 (E): HA 5.403 5.403 4.515 0.888 RESID 74 (E): C 173.709 173.709 174.497 -0.788 RESID 74 (E): CA 54.914 54.914 55.699 -0.785 RESID 74 (E): CB 35.053 35.053 33.295 1.758 RESID 74 (E): H 7.752 7.752 8.009 -0.257 RESID 75 (I): N 119.803 119.803 121.084 -1.281 RESID 75 (I): HA 4.507 4.507 4.329 0.178 RESID 75 (I): C 172.126 172.126 173.789 -1.663 RESID 75 (I): CA 58.664 58.664 60.634 -1.970 RESID 75 (I): CB 42.560 42.560 42.036 0.524 RESID 75 (I): H 8.975 8.975 8.302 0.673 RESID 76 (S): N 123.236 123.236 124.384 -1.148 RESID 76 (S): HA 4.505 4.505 4.805 -0.300 RESID 76 (S): C 176.145 176.145 175.889 0.256 RESID 76 (S): CA 58.108 58.108 59.062 -0.954 RESID 76 (S): CB 65.000 65.000 64.127 0.873 RESID 76 (S): H 8.810 8.810 8.439 0.371 RESID 77 (I): N 120.629 120.629 126.139 -5.510 RESID 77 (I): HA 3.935 3.935 3.726 0.209 RESID 77 (I): C 175.806 175.806 176.864 -1.058 RESID 77 (I): CA 61.928 61.928 63.822 -1.894 RESID 77 (I): CB 38.031 38.031 38.252 -0.221 RESID 77 (I): H 8.321 8.321 8.066 0.255 RESID 78 (E): N 121.032 121.032 117.261 3.771 RESID 78 (E): HA 4.082 4.082 3.997 0.085 RESID 78 (E): C 179.829 179.829 178.245 1.584 RESID 78 (E): CA 60.180 60.180 59.109 1.071 RESID 78 (E): CB 28.988 28.988 28.672 0.316 RESID 78 (E): H 8.222 8.222 8.514 -0.292 RESID 79 (E): N 120.710 120.710 121.170 -0.460 RESID 79 (E): HA 4.012 4.012 4.107 -0.095 RESID 79 (E): C 180.339 180.339 179.032 1.307 RESID 79 (E): CA 59.332 59.332 58.771 0.561 RESID 79 (E): CB 29.317 29.317 29.533 -0.216 RESID 79 (E): H 7.908 7.908 7.782 0.126 RESID 80 (A): N 122.879 122.879 122.104 0.775 RESID 80 (A): HA 3.966 3.966 4.127 -0.161 RESID 80 (A): C 179.833 179.833 179.937 -0.104 RESID 80 (A): CA 55.881 55.881 55.017 0.864 RESID 80 (A): CB 18.870 18.870 18.083 0.787 RESID 80 (A): H 9.132 9.132 7.994 1.138 RESID 81 (Q): N 115.829 115.829 116.805 -0.976 RESID 81 (Q): HA 4.749 4.749 4.307 0.442 RESID 81 (Q): C 178.126 178.126 178.003 0.123 RESID 81 (Q): CA 57.682 57.682 58.068 -0.386 RESID 81 (Q): CB 27.307 27.307 28.621 -1.314 RESID 81 (Q): H 8.709 8.709 7.764 0.945 RESID 82 (G): N 105.531 105.531 106.669 -1.138 RESID 82 (G): C 174.917 174.917 175.065 -0.148 RESID 82 (G): CA 45.915 45.915 46.587 -0.672 RESID 82 (G): H 7.479 7.479 7.916 -0.437 RESID 83 (I): N 122.828 122.828 113.740 9.088 RESID 83 (I): HA 3.970 3.970 4.437 -0.467 RESID 83 (I): C 177.209 177.209 175.515 1.694 RESID 83 (I): CA 64.305 64.305 61.631 2.674 RESID 83 (I): CB 38.452 38.452 40.230 -1.778 RESID 83 (I): H 7.634 7.634 7.561 0.073 RESID 84 (H): N 118.927 118.927 120.067 -1.140 RESID 84 (H): HA 4.713 4.713 4.935 -0.222 RESID 84 (H): CA 55.487 55.487 54.424 1.063 RESID 84 (H): CB 33.506 33.506 32.224 1.282 RESID 84 (H): H 8.155 8.155 8.345 -0.190 RESID 85 (P): HA 4.456 4.456 4.600 -0.144 RESID 85 (P): C 177.357 177.357 177.201 0.156 RESID 85 (P): CA 64.475 64.475 64.077 0.398 RESID 85 (P): CB 32.489 32.489 32.098 0.391 RESID 86 (E): N 116.314 116.314 116.796 -0.482 RESID 86 (E): HA 4.286 4.286 4.177 0.109 RESID 86 (E): C 177.624 177.624 177.199 0.425 RESID 86 (E): CA 56.619 56.619 56.510 0.109 RESID 86 (E): CB 29.389 29.389 29.323 0.066 RESID 86 (E): H 8.938 8.938 7.840 1.098 RESID 87 (Y): N 119.773 119.773 120.304 -0.531 RESID 87 (Y): HA 4.744 4.744 4.172 0.572 RESID 87 (Y): C 174.533 174.533 176.224 -1.691 RESID 87 (Y): CA 59.117 59.117 59.364 -0.246 RESID 87 (Y): CB 38.859 38.859 38.698 0.161 RESID 87 (Y): H 7.447 7.447 7.351 0.096 RESID 88 (M): N 118.298 118.298 117.364 0.934 RESID 88 (M): HA 4.770 4.770 4.719 0.051 RESID 88 (M): C 175.638 175.638 173.865 1.773 RESID 88 (M): CA 53.133 53.133 54.620 -1.487 RESID 88 (M): CB 37.102 37.102 35.287 1.815 RESID 88 (M): H 9.023 9.023 8.394 0.629 RESID 89 (V): N 120.157 120.157 124.497 -4.340 RESID 89 (V): HA 3.330 3.330 3.701 -0.371 RESID 89 (V): C 177.432 177.432 177.065 0.367 RESID 89 (V): CA 65.675 65.675 64.975 0.700 RESID 89 (V): CB 31.321 31.321 30.548 0.773 RESID 89 (V): H 8.313 8.313 8.602 -0.289 RESID 90 (G): N 116.935 116.935 116.603 0.332 RESID 90 (G): C 175.196 175.196 174.201 0.995 RESID 90 (G): CA 44.685 44.685 44.824 -0.139 RESID 90 (G): H 8.551 8.551 9.103 -0.552 RESID 91 (D): N 121.616 121.616 121.812 -0.196 RESID 91 (D): HA 4.790 4.790 5.014 -0.224 RESID 91 (D): C 174.431 174.431 175.016 -0.585 RESID 91 (D): CA 55.011 55.011 53.506 1.505 RESID 91 (D): CB 42.079 42.079 42.981 -0.902 RESID 91 (D): H 8.073 8.073 7.913 0.160 RESID 92 (V): N 118.919 118.919 113.967 4.952 RESID 92 (V): HA 4.709 4.709 5.055 -0.346 RESID 92 (V): C 175.602 175.602 174.223 1.379 RESID 92 (V): CA 61.527 61.527 59.915 1.612 RESID 92 (V): CB 34.110 34.110 35.444 -1.334 RESID 92 (V): H 8.216 8.216 8.057 0.159 RESID 93 (V): N 123.922 123.922 121.896 2.026 RESID 93 (V): HA 4.231 4.231 4.226 0.005 RESID 93 (V): C 174.105 174.105 174.221 -0.116 RESID 93 (V): CA 59.644 59.644 59.601 0.043 RESID 93 (V): CB 34.661 34.661 35.365 -0.704 RESID 93 (V): H 8.812 8.812 7.984 0.828 RESID 94 (E): N 123.605 123.605 129.256 -5.651 RESID 94 (E): HA 5.347 5.347 5.079 0.268 RESID 94 (E): C 175.708 175.708 175.657 0.051 RESID 94 (E): CA 54.979 54.979 55.259 -0.280 RESID 94 (E): CB 31.612 31.612 30.572 1.040 RESID 94 (E): H 8.312 8.312 8.568 -0.256 RESID 95 (I): N 123.581 123.581 124.580 -0.999 RESID 95 (I): HA 4.601 4.601 4.457 0.144 RESID 95 (I): C 175.081 175.081 176.012 -0.931 RESID 95 (I): CA 58.601 58.601 59.663 -1.062 RESID 95 (I): CB 41.727 41.727 40.880 0.847 RESID 95 (I): H 9.045 9.045 7.891 1.154 RESID 96 (E): N 128.094 128.094 127.797 0.297 RESID 96 (E): HA 4.098 4.098 4.291 -0.193 RESID 96 (E): C 176.845 176.845 175.729 1.116 RESID 96 (E): CA 57.853 57.853 58.065 -0.212 RESID 96 (E): CB 28.323 28.323 29.467 -1.144 RESID 96 (E): H 9.256 9.256 8.905 0.351 RESID 97 (V): N 118.446 118.446 124.008 -5.562 RESID 97 (V): HA 4.568 4.568 4.242 0.326 RESID 97 (V): C 175.051 175.051 175.149 -0.098 RESID 97 (V): CA 59.796 59.796 61.138 -1.342 RESID 97 (V): CB 32.399 32.399 33.761 -1.362 RESID 97 (V): H 8.609 8.609 8.852 -0.243 RESID 98 (T): N 119.118 119.118 117.322 1.796 RESID 98 (T): HA 3.320 3.320 3.898 -0.578 RESID 98 (T): CA 61.628 61.628 59.159 2.469 RESID 98 (T): CB 70.031 70.031 69.055 0.976 RESID 98 (T): H 7.396 7.396 7.443 -0.047 RESID 99 (P): HA 4.458 4.458 4.617 -0.159 RESID 99 (P): CA 62.348 62.348 62.411 -0.063 RESID 99 (P): CB 33.182 33.182 32.569 0.613 RESID 100 (K): HA 4.126 4.126 4.217 -0.091 RESID 100 (K): CA 58.773 58.773 57.715 1.058 RESID 100 (K): CB 32.195 32.195 32.066 0.129 RESID 101 (D): HA 4.924 4.924 4.793 0.131 RESID 101 (D): C 176.884 176.884 176.573 0.311 RESID 101 (D): CA 54.134 54.134 53.851 0.283 RESID 101 (D): CB 40.272 40.272 40.527 -0.255 RESID 102 (F): N 118.703 118.703 121.648 -2.945 RESID 102 (F): HA 4.295 4.295 4.216 0.079 RESID 102 (F): C 176.477 176.477 176.934 -0.457 RESID 102 (F): CA 60.748 60.748 60.017 0.732 RESID 102 (F): CB 39.667 39.667 39.116 0.551 RESID 102 (F): H 7.862 7.862 7.695 0.167 RESID 103 (G): CA 47.430 47.430 47.343 0.087 RESID 104 (R): N 121.819 121.819 121.838 -0.019 RESID 104 (R): HA 4.176 4.176 4.221 -0.045 RESID 104 (R): C 178.912 178.912 178.341 0.571 RESID 104 (R): CA 59.235 59.235 57.351 1.884 RESID 104 (R): CB 30.000 30.000 29.999 0.001 RESID 104 (R): H 7.809 7.809 7.474 0.335 RESID 105 (I): N 120.331 120.331 120.659 -0.328 RESID 105 (I): HA 3.836 3.836 3.817 0.019 RESID 105 (I): C 179.206 179.206 177.615 1.591 RESID 105 (I): CA 63.025 63.025 64.916 -1.891 RESID 105 (I): CB 38.127 38.127 37.512 0.615 RESID 105 (I): H 7.203 7.203 7.449 -0.246 RESID 106 (A): N 124.867 124.867 122.333 2.534 RESID 106 (A): HA 3.665 3.665 3.548 0.117 RESID 106 (A): C 178.590 178.590 179.016 -0.426 RESID 106 (A): CA 54.842 54.842 55.265 -0.423 RESID 106 (A): CB 18.659 18.659 17.713 0.946 RESID 106 (A): H 8.813 8.813 8.195 0.618 RESID 107 (A): N 119.597 119.597 120.506 -0.909 RESID 107 (A): HA 4.014 4.014 3.914 0.100 RESID 107 (A): C 180.214 180.214 179.205 1.009 RESID 107 (A): CA 55.454 55.454 54.580 0.874 RESID 107 (A): CB 18.260 18.260 17.994 0.267 RESID 107 (A): H 8.012 8.012 7.503 0.509 RESID 108 (Q): N 116.896 116.896 118.509 -1.613 RESID 108 (Q): HA 4.054 4.054 3.971 0.083 RESID 108 (Q): C 178.784 178.784 178.189 0.595 RESID 108 (Q): CA 58.705 58.705 59.124 -0.419 RESID 108 (Q): CB 28.647 28.647 28.456 0.191 RESID 108 (Q): H 7.498 7.498 8.471 -0.973 RESID 109 (T): N 117.495 117.495 115.019 2.476 RESID 109 (T): HA 3.917 3.917 4.434 -0.517 RESID 109 (T): C 175.732 175.732 175.630 0.102 RESID 109 (T): CA 66.989 66.989 65.244 1.745 RESID 109 (T): CB 68.766 68.766 68.580 0.186 RESID 109 (T): H 8.203 8.203 8.193 0.010 RESID 110 (A): N 122.308 122.308 124.903 -2.595 RESID 110 (A): HA 3.854 3.854 4.011 -0.157 RESID 110 (A): C 178.380 178.380 178.759 -0.379 RESID 110 (A): CA 55.903 55.903 54.877 1.026 RESID 110 (A): CB 18.524 18.524 18.288 0.236 RESID 110 (A): H 8.668 8.668 7.877 0.791 RESID 111 (K): N 115.552 115.552 117.742 -2.190 RESID 111 (K): HA 3.923 3.923 3.982 -0.059 RESID 111 (K): C 179.111 179.111 178.612 0.499 RESID 111 (K): CA 59.825 59.825 59.261 0.564 RESID 111 (K): CB 32.251 32.251 31.889 0.362 RESID 111 (K): H 7.642 7.642 8.583 -0.941 RESID 112 (Q): N 120.178 120.178 119.448 0.730 RESID 112 (Q): HA 4.060 4.060 4.132 -0.072 RESID 112 (Q): C 178.355 178.355 177.938 0.417 RESID 112 (Q): CA 59.240 59.240 58.401 0.839 RESID 112 (Q): CB 28.250 28.250 28.735 -0.485 RESID 112 (Q): H 7.798 7.798 7.630 0.168 RESID 113 (V): N 119.799 119.799 120.324 -0.525 RESID 113 (V): HA 3.705 3.705 4.021 -0.316 RESID 113 (V): C 178.303 178.303 178.230 0.073 RESID 113 (V): CA 66.277 66.277 66.167 0.110 RESID 113 (V): CB 31.954 31.954 32.032 -0.078 RESID 113 (V): H 8.105 8.105 7.401 0.704 RESID 114 (V): N 118.265 118.265 116.773 1.492 RESID 114 (V): HA 3.392 3.392 3.617 -0.225 RESID 114 (V): C 177.360 177.360 177.925 -0.565 RESID 114 (V): CA 67.832 67.832 66.838 0.994 RESID 114 (V): CB 31.801 31.801 31.289 0.512 RESID 114 (V): H 8.180 8.180 7.978 0.202 RESID 115 (T): N 113.460 113.460 114.456 -0.996 RESID 115 (T): HA 3.856 3.856 4.081 -0.225 RESID 115 (T): C 176.529 176.529 176.615 -0.086 RESID 115 (T): CA 66.706 66.706 65.702 1.004 RESID 115 (T): CB 69.008 69.008 68.328 0.680 RESID 115 (T): H 8.143 8.143 7.708 0.435 RESID 116 (Q): N 120.129 120.129 121.117 -0.988 RESID 116 (Q): HA 4.054 4.054 4.084 -0.030 RESID 116 (Q): C 178.100 178.100 178.341 -0.241 RESID 116 (Q): CA 58.950 58.950 59.373 -0.423 RESID 116 (Q): CB 28.244 28.244 28.549 -0.305 RESID 116 (Q): H 7.936 7.936 7.413 0.523 RESID 117 (R): N 117.838 117.838 119.200 -1.362 RESID 117 (R): HA 4.174 4.174 4.065 0.109 RESID 117 (R): C 179.138 179.138 178.750 0.388 RESID 117 (R): CA 57.461 57.461 58.239 -0.778 RESID 117 (R): CB 29.548 29.548 29.355 0.193 RESID 117 (R): H 8.240 8.240 8.284 -0.044 RESID 118 (V): N 120.278 120.278 119.706 0.572 RESID 118 (V): HA 3.709 3.709 3.595 0.114 RESID 118 (V): C 177.597 177.597 178.003 -0.406 RESID 118 (V): CA 66.246 66.246 66.579 -0.332 RESID 118 (V): CB 31.785 31.785 31.334 0.451 RESID 118 (V): H 8.480 8.480 7.562 0.918 RESID 119 (R): N 120.197 120.197 118.347 1.850 RESID 119 (R): HA 4.173 4.173 4.252 -0.079 RESID 119 (R): C 178.864 178.864 177.612 1.252 RESID 119 (R): CA 58.772 58.772 58.880 -0.108 RESID 119 (R): CB 29.873 29.873 30.071 -0.198 RESID 119 (R): H 7.899 7.899 7.579 0.320 RESID 120 (E): N 118.768 118.768 117.297 1.471 RESID 120 (E): HA 4.110 4.110 4.143 -0.033 RESID 120 (E): C 177.823 177.823 179.001 -1.178 RESID 120 (E): CA 58.223 58.223 58.909 -0.686 RESID 120 (E): CB 29.854 29.854 29.969 -0.115 RESID 120 (E): H 8.084 8.084 7.593 0.491 RESID 121 (A): N 121.984 121.984 121.925 0.059 RESID 121 (A): HA 4.296 4.296 4.057 0.239 RESID 121 (A): C 178.586 178.586 179.008 -0.422 RESID 121 (A): CA 53.475 53.475 55.112 -1.637 RESID 121 (A): CB 18.856 18.856 18.642 0.214 RESID 121 (A): H 7.810 7.810 8.404 -0.594 RESID 122 (E): N 118.229 118.229 114.803 3.426 RESID 122 (E): HA 4.241 4.241 4.305 -0.064 RESID 122 (E): C 176.839 176.839 176.647 0.192 RESID 122 (E): CA 57.118 57.118 56.044 1.073 RESID 122 (E): CB 30.018 30.018 29.172 0.846 RESID 122 (E): H 7.938 7.938 7.752 0.186 RESID 123 (R): N 120.601 120.601 119.653 0.948 RESID 123 (R): HA 4.348 4.348 4.208 0.140 RESID 123 (R): C 176.071 176.071 176.119 -0.048 RESID 123 (R): CA 56.510 56.510 56.998 -0.488 RESID 123 (R): CB 30.765 30.765 31.011 -0.246 RESID 123 (R): H 7.977 7.977 7.876 0.101 N HA C CA CB H RESID 5 (L): 1.239 0.052 0.239 -0.032 -0.106 0.454 RESID 6 (L): -0.765 -0.022 1.148 0.293 -0.687 0.281 RESID 7 (D): 1.989 0.010 0.834 0.485 -1.416 -0.069 RESID 8 (A): -0.517 0.109 0.983 -0.004 -0.566 -0.015 RESID 9 (L): -0.624 0.273 0.181 -0.584 -0.398 0.642 RESID 10 (T): 2.702 0.649 -0.132 1.913 -1.665 0.872 RESID 11 (I): 2.579 0.062 0.133 -0.395 0.110 -0.105 RESID 12 (L): 3.435 -0.024 -0.256 1.236 0.986 0.349 RESID 13 (E): -1.190 0.190 1.260 0.869 1.116 0.301 RESID 14 (K): 2.071 0.084 ----- 1.181 0.254 0.434 RESID 15 (E): ----- -0.588 ----- 0.102 1.976 ----- RESID 16 (K): ----- 0.380 ----- -1.389 0.748 ----- RESID 17 (G): ----- ----- ----- 1.140 ----- ----- RESID 18 (I): -4.300 -0.149 -0.002 -0.120 -1.367 0.590 RESID 19 (S): -0.408 -0.510 ----- 1.472 -1.025 -0.293 RESID 20 (K): -2.294 -0.035 0.471 0.563 0.527 0.032 RESID 21 (E): -0.567 -0.098 0.057 0.398 -0.003 -0.204 RESID 22 (I): 0.100 -0.020 1.679 -0.407 -0.507 -0.050 RESID 23 (I): -0.007 0.034 -0.201 0.202 -0.277 0.423 RESID 24 (I): 1.794 -0.063 -0.223 0.469 -0.166 0.989 RESID 25 (E): 1.052 -0.212 0.677 0.838 0.082 -0.167 RESID 26 (A): -0.478 0.219 1.671 0.021 -0.416 0.257 RESID 27 (I): 3.173 -0.034 -0.530 0.886 0.188 1.080 RESID 28 (E): 0.605 -0.223 -0.211 1.513 0.453 1.161 RESID 29 (A): -1.917 0.149 1.476 0.522 0.023 0.200 RESID 30 (A): -0.340 0.148 1.819 -0.255 0.340 0.639 RESID 31 (L): 0.485 0.236 -0.234 -0.646 1.243 0.708 RESID 32 (I): 3.659 -0.008 0.467 0.833 -0.042 -0.283 RESID 33 (S): -1.467 0.170 0.290 0.178 -0.684 -0.179 RESID 34 (A): -1.562 0.135 1.563 0.316 -0.061 0.091 RESID 35 (Y): 1.512 -0.011 0.790 2.667 -0.994 0.944 RESID 36 (K): 0.986 -0.018 -0.276 0.936 0.222 0.806 RESID 37 (R): -1.191 -0.018 -0.588 0.077 1.127 0.371 RESID 38 (N): -4.141 0.267 -1.412 -0.603 3.073 -0.008 RESID 39 (F): -0.393 -0.273 ----- 2.913 1.248 0.576 RESID 40 (N): ----- -0.522 ----- 3.837 ----- ----- RESID 41 (Q): ----- -0.144 -0.494 0.673 0.891 ----- RESID 42 (A): -0.986 0.184 -0.698 -0.433 1.179 -0.329 RESID 43 (Q): 2.707 -0.379 1.190 2.070 -0.884 -0.135 RESID 44 (N): 0.334 0.285 0.017 -0.577 -0.907 0.537 RESID 45 (V): -0.808 1.125 0.858 -3.191 0.888 -0.436 RESID 46 (R): -4.948 -0.258 -0.571 0.680 2.006 -0.289 RESID 47 (V): -2.944 0.200 -2.616 -0.730 0.432 -0.133 RESID 48 (D): -0.366 -0.020 -0.534 -0.572 1.403 0.352 RESID 49 (L): 5.008 0.064 -1.210 -0.228 -0.636 0.757 RESID 50 (N): 1.517 -0.415 1.265 1.630 0.783 -0.256 RESID 51 (R): 1.098 -0.234 -0.834 -0.239 0.058 0.262 RESID 52 (E): -1.877 0.163 0.575 -0.250 1.373 -0.015 RESID 53 (T): -0.833 -0.173 1.346 0.263 1.674 0.551 RESID 54 (G): 1.545 ----- -1.570 -0.869 ----- 0.500 RESID 55 (S): 0.094 -0.369 0.980 1.159 -1.449 0.120 RESID 56 (I): 5.339 0.365 1.081 -0.470 -2.197 0.003 RESID 57 (R): -0.925 0.153 0.357 0.446 2.625 0.165 RESID 58 (V): -2.352 0.327 0.169 -0.881 1.245 0.340 RESID 59 (F): -1.741 -0.356 -0.041 1.472 -0.340 0.334 RESID 60 (A): -0.010 0.336 -0.621 -0.684 1.996 0.643 RESID 61 (R): -3.559 0.313 1.247 -0.417 0.462 -0.278 RESID 62 (K): -1.081 0.264 -1.062 -0.216 1.899 1.137 RESID 63 (D): -2.668 0.226 -0.981 0.196 1.663 -0.428 RESID 64 (V): -3.670 0.140 1.953 -0.979 -0.987 0.146 RESID 65 (V): 0.711 0.467 -0.020 -1.030 1.004 0.238 RESID 66 (D): -2.293 0.191 0.898 0.723 0.443 -0.080 RESID 67 (E): 1.496 0.031 -1.529 0.875 -0.640 0.037 RESID 68 (V): 2.364 -0.054 0.194 -0.621 0.964 0.241 RESID 69 (Y): 3.992 -0.032 0.461 1.738 0.177 1.498 RESID 70 (D): -0.538 -0.106 0.431 -0.220 0.642 0.326 RESID 71 (Q): 0.961 0.263 -0.860 -0.079 -0.611 0.328 RESID 72 (R): 1.713 0.067 2.857 1.108 -0.608 0.562 RESID 73 (L): 3.059 -0.046 1.003 -0.388 2.636 0.153 RESID 74 (E): -3.100 0.888 -0.788 -0.785 1.758 -0.257 RESID 75 (I): -1.281 0.178 -1.663 -1.970 0.524 0.673 RESID 76 (S): -1.148 -0.300 0.256 -0.954 0.873 0.371 RESID 77 (I): -5.510 0.209 -1.058 -1.894 -0.221 0.255 RESID 78 (E): 3.771 0.085 1.584 1.071 0.316 -0.292 RESID 79 (E): -0.460 -0.095 1.307 0.561 -0.216 0.126 RESID 80 (A): 0.775 -0.161 -0.104 0.864 0.787 1.138 RESID 81 (Q): -0.976 0.442 0.123 -0.386 -1.314 0.945 RESID 82 (G): -1.138 ----- -0.148 -0.672 ----- -0.437 RESID 83 (I): 9.088 -0.467 1.694 2.674 -1.778 0.073 RESID 84 (H): -1.140 -0.222 ----- 1.063 1.282 -0.190 RESID 85 (P): ----- -0.144 0.156 0.398 0.391 ----- RESID 86 (E): -0.482 0.109 0.425 0.109 0.066 1.098 RESID 87 (Y): -0.531 0.572 -1.691 -0.246 0.161 0.096 RESID 88 (M): 0.934 0.051 1.773 -1.487 1.815 0.629 RESID 89 (V): -4.340 -0.371 0.367 0.700 0.773 -0.289 RESID 90 (G): 0.332 ----- 0.995 -0.139 ----- -0.552 RESID 91 (D): -0.196 -0.224 -0.585 1.505 -0.902 0.160 RESID 92 (V): 4.952 -0.346 1.379 1.612 -1.334 0.159 RESID 93 (V): 2.026 0.005 -0.116 0.043 -0.704 0.828 RESID 94 (E): -5.651 0.268 0.051 -0.280 1.040 -0.256 RESID 95 (I): -0.999 0.144 -0.931 -1.062 0.847 1.154 RESID 96 (E): 0.297 -0.193 1.116 -0.212 -1.144 0.351 RESID 97 (V): -5.562 0.326 -0.098 -1.342 -1.362 -0.243 RESID 98 (T): 1.796 -0.578 ----- 2.469 0.976 -0.047 RESID 99 (P): ----- -0.159 ----- -0.063 0.613 ----- RESID 100 (K): ----- -0.091 ----- 1.058 0.129 ----- RESID 101 (D): ----- 0.131 0.311 0.283 -0.255 ----- RESID 102 (F): -2.945 0.079 -0.457 0.732 0.551 0.167 RESID 103 (G): ----- ----- ----- 0.087 ----- ----- RESID 104 (R): -0.019 -0.045 0.571 1.884 0.001 0.335 RESID 105 (I): -0.328 0.019 1.591 -1.891 0.615 -0.246 RESID 106 (A): 2.534 0.117 -0.426 -0.423 0.946 0.618 RESID 107 (A): -0.909 0.100 1.009 0.874 0.267 0.509 RESID 108 (Q): -1.613 0.083 0.595 -0.419 0.191 -0.973 RESID 109 (T): 2.476 -0.517 0.102 1.745 0.186 0.010 RESID 110 (A): -2.595 -0.157 -0.379 1.026 0.236 0.791 RESID 111 (K): -2.190 -0.059 0.499 0.564 0.362 -0.941 RESID 112 (Q): 0.730 -0.072 0.417 0.839 -0.485 0.168 RESID 113 (V): -0.525 -0.316 0.073 0.110 -0.078 0.704 RESID 114 (V): 1.492 -0.225 -0.565 0.994 0.512 0.202 RESID 115 (T): -0.996 -0.225 -0.086 1.004 0.680 0.435 RESID 116 (Q): -0.988 -0.030 -0.241 -0.423 -0.305 0.523 RESID 117 (R): -1.362 0.109 0.388 -0.778 0.193 -0.044 RESID 118 (V): 0.572 0.114 -0.406 -0.332 0.451 0.918 RESID 119 (R): 1.850 -0.079 1.252 -0.108 -0.198 0.320 RESID 120 (E): 1.471 -0.033 -1.178 -0.686 -0.115 0.491 RESID 121 (A): 0.059 0.239 -0.422 -1.637 0.214 -0.594 RESID 122 (E): 3.426 -0.064 0.192 1.073 0.846 0.186 RESID 123 (R): 0.948 0.140 -0.048 -0.488 -0.246 0.101 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 109 Average Difference: 0.017 +/- 2.427 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 125 Average Difference: -0.041 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 108 Average Difference: -0.208 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 120 Average Difference: -0.235 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 114 Average Difference: -0.250 +/- 0.978 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 109 Average Difference: -0.246 +/- 0.465 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 3.994 0.144 RESID 4 (E): C 179.152 179.152 178.010 1.142 RESID 4 (E): CA 59.566 59.566 58.440 1.126 RESID 4 (E): CB 29.407 29.407 29.674 -0.267 RESID 5 (L): N 121.360 121.360 116.330 5.030 RESID 5 (L): HA 4.195 4.195 4.065 0.130 RESID 5 (L): C 178.179 178.179 178.141 0.038 RESID 5 (L): CA 57.830 57.830 57.403 0.427 RESID 5 (L): CB 41.630 41.630 41.444 0.186 RESID 5 (L): H 7.877 7.877 7.918 -0.041 RESID 6 (L): N 118.058 118.058 118.945 -0.887 RESID 6 (L): HA 3.919 3.919 3.944 -0.025 RESID 6 (L): C 180.274 180.274 179.098 1.176 RESID 6 (L): CA 58.221 58.221 57.650 0.571 RESID 6 (L): CB 40.684 40.684 41.062 -0.378 RESID 6 (L): H 7.685 7.685 7.435 0.250 RESID 7 (D): N 120.662 120.662 118.389 2.273 RESID 7 (D): HA 4.416 4.416 4.392 0.024 RESID 7 (D): C 178.738 178.738 177.963 0.775 RESID 7 (D): CA 57.519 57.519 56.595 0.924 RESID 7 (D): CB 40.167 40.167 40.829 -0.662 RESID 7 (D): H 8.427 8.427 7.588 0.839 RESID 8 (A): N 122.612 122.612 122.736 -0.124 RESID 8 (A): HA 4.146 4.146 4.032 0.114 RESID 8 (A): C 180.787 180.787 179.905 0.882 RESID 8 (A): CA 55.165 55.165 55.139 0.026 RESID 8 (A): CB 17.711 17.711 18.338 -0.627 RESID 8 (A): H 7.847 7.847 8.001 -0.154 RESID 9 (L): N 116.977 116.977 117.406 -0.429 RESID 9 (L): HA 4.115 4.115 3.923 0.192 RESID 9 (L): C 179.510 179.510 179.390 0.120 RESID 9 (L): CA 57.468 57.468 57.716 -0.248 RESID 9 (L): CB 41.203 41.203 41.616 -0.413 RESID 9 (L): H 8.256 8.256 7.545 0.711 RESID 10 (T): N 118.764 118.764 115.640 3.124 RESID 10 (T): HA 4.487 4.487 3.949 0.538 RESID 10 (T): C 176.567 176.567 176.780 -0.213 RESID 10 (T): CA 68.768 68.768 66.751 2.017 RESID 10 (T): CB 66.961 66.961 68.560 -1.599 RESID 10 (T): H 8.218 8.218 7.383 0.835 RESID 11 (I): N 122.555 122.555 120.124 2.431 RESID 11 (I): HA 3.779 3.779 3.704 0.075 RESID 11 (I): C 177.793 177.793 177.535 0.258 RESID 11 (I): CA 64.695 64.695 64.948 -0.254 RESID 11 (I): CB 37.856 37.856 37.705 0.151 RESID 11 (I): H 7.632 7.632 7.873 -0.241 RESID 12 (L): N 120.469 120.469 117.552 2.917 RESID 12 (L): HA 4.065 4.065 4.085 -0.020 RESID 12 (L): C 179.139 179.139 178.326 0.813 RESID 12 (L): CA 57.944 57.944 56.913 1.031 RESID 12 (L): CB 42.170 42.170 41.509 0.661 RESID 12 (L): H 7.951 7.951 7.648 0.303 RESID 13 (E): N 119.669 119.669 118.816 0.853 RESID 13 (E): HA 4.183 4.183 4.001 0.182 RESID 13 (E): C 179.007 179.007 177.542 1.465 RESID 13 (E): CA 59.703 59.703 58.566 1.137 RESID 13 (E): CB 30.110 30.110 29.594 0.516 RESID 13 (E): H 8.003 8.003 7.940 0.063 RESID 14 (K): N 118.935 118.935 118.508 0.427 RESID 14 (K): HA 4.124 4.124 4.018 0.106 RESID 14 (K): CA 58.847 58.847 58.050 0.797 RESID 14 (K): CB 33.053 33.053 32.530 0.523 RESID 14 (K): H 7.862 7.862 7.302 0.560 RESID 15 (E): HA 3.693 3.693 4.222 -0.529 RESID 15 (E): CA 56.688 56.688 56.644 0.044 RESID 15 (E): CB 32.204 32.204 30.264 1.940 RESID 16 (K): HA 4.678 4.678 4.201 0.477 RESID 16 (K): CA 55.135 55.135 56.515 -1.380 RESID 16 (K): CB 34.049 34.049 32.964 1.085 RESID 17 (G): CA 46.541 46.541 45.321 1.220 RESID 18 (I): N 115.364 115.364 118.542 -3.178 RESID 18 (I): HA 4.079 4.079 4.240 -0.161 RESID 18 (I): C 174.751 174.751 174.997 -0.246 RESID 18 (I): CA 60.333 60.333 60.457 -0.124 RESID 18 (I): CB 39.044 39.044 40.721 -1.677 RESID 18 (I): H 8.203 8.203 7.700 0.503 RESID 19 (S): N 119.891 119.891 120.915 -1.024 RESID 19 (S): HA 4.362 4.362 4.798 -0.436 RESID 19 (S): CA 58.476 58.476 57.532 0.944 RESID 19 (S): CB 63.533 63.533 64.377 -0.844 RESID 19 (S): H 8.253 8.253 8.604 -0.351 RESID 20 (K): N 124.782 124.782 126.734 -1.952 RESID 20 (K): HA 4.137 4.137 4.165 -0.028 RESID 20 (K): C 177.889 177.889 177.374 0.515 RESID 20 (K): CA 59.485 59.485 58.683 0.802 RESID 20 (K): CB 32.711 32.711 32.214 0.497 RESID 20 (K): H 8.918 8.918 8.919 -0.001 RESID 21 (E): N 117.831 117.831 118.095 -0.264 RESID 21 (E): HA 3.957 3.957 4.048 -0.091 RESID 21 (E): C 178.822 178.822 178.793 0.029 RESID 21 (E): CA 59.529 59.529 59.116 0.413 RESID 21 (E): CB 29.237 29.237 29.227 0.010 RESID 21 (E): H 8.361 8.361 8.600 -0.239 RESID 22 (I): N 118.690 118.690 117.915 0.775 RESID 22 (I): HA 3.884 3.884 3.968 -0.084 RESID 22 (I): C 179.247 179.247 177.722 1.525 RESID 22 (I): CA 63.735 63.735 63.539 0.195 RESID 22 (I): CB 37.415 37.415 38.085 -0.670 RESID 22 (I): H 7.353 7.353 7.392 -0.039 RESID 23 (I): N 120.880 120.880 120.958 -0.078 RESID 23 (I): HA 3.733 3.733 3.707 0.026 RESID 23 (I): C 177.817 177.817 178.007 -0.190 RESID 23 (I): CA 64.172 64.172 63.969 0.203 RESID 23 (I): CB 36.473 36.473 36.824 -0.351 RESID 23 (I): H 7.571 7.571 7.163 0.408 RESID 24 (I): N 121.460 121.460 119.051 2.409 RESID 24 (I): HA 3.486 3.486 3.603 -0.117 RESID 24 (I): C 177.759 177.759 177.828 -0.069 RESID 24 (I): CA 66.641 66.641 66.202 0.439 RESID 24 (I): CB 37.307 37.307 37.310 -0.004 RESID 24 (I): H 8.709 8.709 7.675 1.034 RESID 25 (E): N 119.323 119.323 118.124 1.199 RESID 25 (E): HA 4.177 4.177 4.171 0.006 RESID 25 (E): C 179.348 179.348 178.434 0.914 RESID 25 (E): CA 59.951 59.951 59.109 0.841 RESID 25 (E): CB 29.340 29.340 29.083 0.257 RESID 25 (E): H 8.048 8.048 8.022 0.026 RESID 26 (A): N 122.390 122.390 123.110 -0.720 RESID 26 (A): HA 4.325 4.325 4.088 0.237 RESID 26 (A): C 181.440 181.440 179.721 1.719 RESID 26 (A): CA 54.935 54.935 54.965 -0.030 RESID 26 (A): CB 17.834 17.834 18.225 -0.391 RESID 26 (A): H 7.768 7.768 7.715 0.053 RESID 27 (I): N 122.342 122.342 119.607 2.735 RESID 27 (I): HA 3.575 3.575 3.614 -0.039 RESID 27 (I): C 177.541 177.541 178.138 -0.597 RESID 27 (I): CA 66.536 66.536 65.626 0.910 RESID 27 (I): CB 37.886 37.886 37.722 0.164 RESID 27 (I): H 8.805 8.805 7.648 1.157 RESID 28 (E): N 120.188 120.188 119.268 0.920 RESID 28 (E): HA 3.687 3.687 3.893 -0.206 RESID 28 (E): C 178.707 178.707 178.998 -0.291 RESID 28 (E): CA 61.458 61.458 59.880 1.579 RESID 28 (E): CB 29.624 29.624 29.211 0.413 RESID 28 (E): H 8.882 8.882 7.636 1.246 RESID 29 (A): N 119.293 119.293 121.173 -1.880 RESID 29 (A): HA 4.214 4.214 4.054 0.160 RESID 29 (A): C 181.200 181.200 179.733 1.467 RESID 29 (A): CA 55.435 55.435 54.896 0.539 RESID 29 (A): CB 18.090 18.090 18.056 0.034 RESID 29 (A): H 8.065 8.065 8.079 -0.014 RESID 30 (A): N 121.729 121.729 121.852 -0.123 RESID 30 (A): HA 4.307 4.307 4.135 0.172 RESID 30 (A): C 181.315 181.315 179.504 1.811 RESID 30 (A): CA 54.594 54.594 54.685 -0.091 RESID 30 (A): CB 18.704 18.704 18.372 0.332 RESID 30 (A): H 8.099 8.099 7.564 0.535 RESID 31 (L): N 120.900 120.900 121.036 -0.136 RESID 31 (L): HA 4.347 4.347 4.041 0.306 RESID 31 (L): C 179.137 179.137 179.223 -0.086 RESID 31 (L): CA 57.569 57.569 59.277 -1.708 RESID 31 (L): CB 42.353 42.353 41.906 0.447 RESID 31 (L): H 8.863 8.863 8.122 0.741 RESID 32 (I): N 122.410 122.410 118.170 4.240 RESID 32 (I): HA 3.699 3.699 3.696 0.003 RESID 32 (I): C 178.303 178.303 177.697 0.606 RESID 32 (I): CA 66.066 66.066 65.259 0.807 RESID 32 (I): CB 37.882 37.882 37.907 -0.025 RESID 32 (I): H 8.234 8.234 8.531 -0.297 RESID 33 (S): N 114.201 114.201 115.841 -1.640 RESID 33 (S): HA 4.311 4.311 4.171 0.140 RESID 33 (S): C 177.012 177.012 176.802 0.210 RESID 33 (S): CA 61.860 61.860 61.906 -0.046 RESID 33 (S): CB 62.508 62.508 63.272 -0.764 RESID 33 (S): H 7.558 7.558 7.745 -0.187 RESID 34 (A): N 122.893 122.893 124.841 -1.948 RESID 34 (A): HA 4.215 4.215 4.082 0.133 RESID 34 (A): C 180.814 180.814 179.386 1.428 RESID 34 (A): CA 55.283 55.283 55.035 0.248 RESID 34 (A): CB 18.273 18.273 18.203 0.070 RESID 34 (A): H 8.409 8.409 8.403 0.006 RESID 35 (Y): N 120.259 120.259 118.928 1.331 RESID 35 (Y): HA 4.393 4.393 4.289 0.104 RESID 35 (Y): C 177.892 177.892 177.556 0.336 RESID 35 (Y): CA 63.071 63.071 61.032 2.039 RESID 35 (Y): CB 38.021 38.021 38.752 -0.731 RESID 35 (Y): H 8.975 8.975 8.139 0.836 RESID 36 (K): N 120.942 120.942 118.366 2.576 RESID 36 (K): HA 4.032 4.032 4.052 -0.020 RESID 36 (K): C 177.797 177.797 177.973 -0.176 RESID 36 (K): CA 59.900 59.900 59.145 0.755 RESID 36 (K): CB 32.429 32.429 32.245 0.185 RESID 36 (K): H 8.654 8.654 7.936 0.718 RESID 37 (R): N 115.139 115.139 116.092 -0.953 RESID 37 (R): HA 4.101 4.101 4.116 -0.015 RESID 37 (R): C 177.517 177.517 177.987 -0.470 RESID 37 (R): CA 58.276 58.276 58.010 0.266 RESID 37 (R): CB 31.014 31.014 29.914 1.100 RESID 37 (R): H 8.138 8.138 7.695 0.443 RESID 38 (N): N 112.555 112.555 116.373 -3.818 RESID 38 (N): HA 4.540 4.540 4.335 0.205 RESID 38 (N): C 173.994 173.994 175.397 -1.403 RESID 38 (N): CA 54.722 54.722 55.295 -0.574 RESID 38 (N): CB 42.077 42.077 39.300 2.777 RESID 38 (N): H 7.426 7.426 7.426 -0.000 RESID 39 (F): N 116.711 116.711 117.681 -0.970 RESID 39 (F): HA 4.569 4.569 4.801 -0.232 RESID 39 (F): CA 58.913 58.913 55.809 3.104 RESID 39 (F): CB 39.781 39.781 38.636 1.145 RESID 39 (F): H 7.959 7.959 7.396 0.563 RESID 40 (N): HA 4.018 4.018 4.550 -0.532 RESID 40 (N): CA 58.944 58.944 55.222 3.722 RESID 41 (Q): HA 4.298 4.298 4.519 -0.221 RESID 41 (Q): C 175.237 175.237 175.766 -0.529 RESID 41 (Q): CA 57.360 57.360 56.525 0.835 RESID 41 (Q): CB 28.724 28.724 27.961 0.763 RESID 42 (A): N 120.514 120.514 121.136 -0.622 RESID 42 (A): HA 4.622 4.622 4.449 0.173 RESID 42 (A): C 175.922 175.922 176.329 -0.407 RESID 42 (A): CA 51.841 51.841 52.104 -0.263 RESID 42 (A): CB 21.576 21.576 20.410 1.166 RESID 42 (A): H 7.817 7.817 8.032 -0.215 RESID 43 (Q): N 117.594 117.594 116.151 1.443 RESID 43 (Q): HA 4.265 4.265 4.514 -0.249 RESID 43 (Q): C 174.942 174.942 173.604 1.338 RESID 43 (Q): CA 57.047 57.047 55.585 1.462 RESID 43 (Q): CB 30.863 30.863 31.788 -0.925 RESID 43 (Q): H 7.400 7.400 7.520 -0.120 RESID 44 (N): N 120.467 120.467 121.349 -0.882 RESID 44 (N): HA 5.005 5.005 4.615 0.390 RESID 44 (N): C 174.365 174.365 173.915 0.450 RESID 44 (N): CA 52.381 52.381 53.460 -1.079 RESID 44 (N): CB 38.177 38.177 39.255 -1.078 RESID 44 (N): H 9.123 9.123 8.546 0.577 RESID 45 (V): N 115.479 115.479 117.385 -1.906 RESID 45 (V): HA 5.376 5.376 4.238 1.138 RESID 45 (V): C 174.908 174.908 173.635 1.273 RESID 45 (V): CA 59.022 59.022 61.727 -2.705 RESID 45 (V): CB 35.776 35.776 35.117 0.659 RESID 45 (V): H 7.732 7.732 8.177 -0.445 RESID 46 (R): N 121.146 121.146 125.043 -3.897 RESID 46 (R): HA 4.566 4.566 4.828 -0.262 RESID 46 (R): C 173.790 173.790 174.961 -1.171 RESID 46 (R): CA 54.762 54.762 53.632 1.130 RESID 46 (R): CB 33.946 33.946 31.673 2.273 RESID 46 (R): H 8.850 8.850 9.061 -0.211 RESID 47 (V): N 122.339 122.339 125.031 -2.692 RESID 47 (V): HA 4.741 4.741 4.246 0.495 RESID 47 (V): C 173.541 173.541 175.593 -2.052 RESID 47 (V): CA 60.893 60.893 62.563 -1.670 RESID 47 (V): CB 33.563 33.563 32.857 0.706 RESID 47 (V): H 8.444 8.444 8.550 -0.106 RESID 48 (D): N 127.701 127.701 126.205 1.496 RESID 48 (D): HA 4.946 4.946 4.952 -0.006 RESID 48 (D): C 173.744 173.744 174.456 -0.712 RESID 48 (D): CA 52.651 52.651 52.655 -0.004 RESID 48 (D): CB 45.225 45.225 44.026 1.199 RESID 48 (D): H 9.068 9.068 8.425 0.643 RESID 49 (L): N 130.945 130.945 126.076 4.869 RESID 49 (L): HA 4.774 4.774 4.647 0.127 RESID 49 (L): C 174.531 174.531 175.644 -1.113 RESID 49 (L): CA 54.337 54.337 54.433 -0.096 RESID 49 (L): CB 43.192 43.192 44.203 -1.011 RESID 49 (L): H 9.369 9.369 8.579 0.790 RESID 50 (N): N 126.268 126.268 124.567 1.701 RESID 50 (N): HA 4.629 4.629 5.046 -0.417 RESID 50 (N): C 176.602 176.602 175.417 1.185 RESID 50 (N): CA 54.048 54.048 52.376 1.672 RESID 50 (N): CB 39.891 39.891 39.207 0.684 RESID 50 (N): H 8.672 8.672 8.876 -0.204 RESID 51 (R): N 125.897 125.897 123.603 2.294 RESID 51 (R): HA 3.789 3.789 4.242 -0.453 RESID 51 (R): C 175.681 175.681 176.199 -0.518 RESID 51 (R): CA 58.162 58.162 58.453 -0.291 RESID 51 (R): CB 29.944 29.944 29.796 0.148 RESID 51 (R): H 8.984 8.984 8.700 0.284 RESID 52 (E): N 116.733 116.733 118.569 -1.836 RESID 52 (E): HA 4.368 4.368 4.149 0.219 RESID 52 (E): C 178.049 178.049 177.118 0.931 RESID 52 (E): CA 58.048 58.048 58.100 -0.052 RESID 52 (E): CB 30.716 30.716 29.457 1.259 RESID 52 (E): H 8.541 8.541 8.418 0.123 RESID 53 (T): N 106.556 106.556 108.093 -1.537 RESID 53 (T): HA 4.424 4.424 4.573 -0.149 RESID 53 (T): C 176.352 176.352 175.305 1.047 RESID 53 (T): CA 61.320 61.320 60.972 0.348 RESID 53 (T): CB 71.220 71.220 70.188 1.032 RESID 53 (T): H 8.085 8.085 7.580 0.505 RESID 54 (G): N 111.843 111.843 110.348 1.495 RESID 54 (G): C 172.690 172.690 174.564 -1.874 RESID 54 (G): CA 45.417 45.417 46.208 -0.791 RESID 54 (G): H 8.330 8.330 7.859 0.471 RESID 55 (S): N 113.844 113.844 113.766 0.078 RESID 55 (S): HA 4.279 4.279 4.686 -0.407 RESID 55 (S): C 174.127 174.127 173.060 1.067 RESID 55 (S): CA 59.229 59.229 57.485 1.744 RESID 55 (S): CB 63.939 63.939 65.679 -1.740 RESID 55 (S): H 7.653 7.653 7.537 0.116 RESID 56 (I): N 125.286 125.286 120.339 4.947 RESID 56 (I): HA 5.082 5.082 4.749 0.333 RESID 56 (I): C 175.346 175.346 174.400 0.946 RESID 56 (I): CA 59.967 59.967 60.442 -0.475 RESID 56 (I): CB 40.165 40.165 42.095 -1.930 RESID 56 (I): H 8.478 8.478 8.416 0.062 RESID 57 (R): N 126.332 126.332 127.068 -0.736 RESID 57 (R): HA 4.740 4.740 4.577 0.163 RESID 57 (R): C 173.921 173.921 173.596 0.325 RESID 57 (R): CA 54.311 54.311 53.843 0.468 RESID 57 (R): CB 35.805 35.805 33.268 2.537 RESID 57 (R): H 8.590 8.590 8.479 0.111 RESID 58 (V): N 120.987 120.987 123.225 -2.238 RESID 58 (V): HA 4.334 4.334 4.037 0.297 RESID 58 (V): C 174.204 174.204 174.095 0.109 RESID 58 (V): CA 60.861 60.861 60.612 0.249 RESID 58 (V): CB 33.383 33.383 31.307 2.076 RESID 58 (V): H 8.585 8.585 8.254 0.331 RESID 59 (F): N 124.913 124.913 126.440 -1.527 RESID 59 (F): HA 5.046 5.046 5.313 -0.267 RESID 59 (F): C 174.446 174.446 174.371 0.075 RESID 59 (F): CA 56.695 56.695 55.624 1.071 RESID 59 (F): CB 42.779 42.779 43.301 -0.522 RESID 59 (F): H 8.920 8.920 8.235 0.685 RESID 60 (A): N 124.035 124.035 124.275 -0.240 RESID 60 (A): HA 5.102 5.102 4.802 0.300 RESID 60 (A): C 176.017 176.017 176.443 -0.426 RESID 60 (A): CA 50.083 50.083 50.781 -0.698 RESID 60 (A): CB 22.400 22.400 20.576 1.824 RESID 60 (A): H 9.457 9.457 8.727 0.730 RESID 61 (R): N 121.530 121.530 124.529 -2.999 RESID 61 (R): HA 4.958 4.958 4.652 0.306 RESID 61 (R): C 176.737 176.737 175.693 1.044 RESID 61 (R): CA 55.375 55.375 55.896 -0.521 RESID 61 (R): CB 31.230 31.230 30.262 0.968 RESID 61 (R): H 8.447 8.447 8.735 -0.288 RESID 62 (K): N 124.784 124.784 125.779 -0.995 RESID 62 (K): HA 4.709 4.709 4.394 0.315 RESID 62 (K): C 173.899 173.899 175.140 -1.241 RESID 62 (K): CA 54.812 54.812 55.506 -0.694 RESID 62 (K): CB 37.147 37.147 34.283 2.864 RESID 62 (K): H 9.137 9.137 8.109 1.028 RESID 63 (D): N 122.552 122.552 125.536 -2.984 RESID 63 (D): HA 4.877 4.877 4.612 0.265 RESID 63 (D): C 175.560 175.560 176.250 -0.690 RESID 63 (D): CA 54.576 54.576 54.486 0.090 RESID 63 (D): CB 42.841 42.841 41.329 1.512 RESID 63 (D): H 8.334 8.334 8.776 -0.442 RESID 64 (V): N 123.109 123.109 126.879 -3.770 RESID 64 (V): HA 4.557 4.557 4.540 0.017 RESID 64 (V): C 177.260 177.260 175.508 1.752 RESID 64 (V): CA 62.268 62.268 62.903 -0.635 RESID 64 (V): CB 30.348 30.348 30.390 -0.042 RESID 64 (V): H 8.693 8.693 8.250 0.443 RESID 65 (V): N 122.320 122.320 122.903 -0.583 RESID 65 (V): HA 4.939 4.939 4.627 0.312 RESID 65 (V): C 174.754 174.754 174.687 0.067 RESID 65 (V): CA 59.173 59.173 59.779 -0.606 RESID 65 (V): CB 36.289 36.289 35.806 0.483 RESID 65 (V): H 8.656 8.656 8.566 0.090 RESID 66 (D): N 119.805 119.805 121.959 -2.154 RESID 66 (D): HA 4.499 4.499 4.385 0.114 RESID 66 (D): C 176.565 176.565 175.905 0.660 RESID 66 (D): CA 57.236 57.236 56.511 0.725 RESID 66 (D): CB 41.662 41.662 41.166 0.496 RESID 66 (D): H 8.628 8.628 8.822 -0.194 RESID 67 (E): N 117.604 117.604 117.686 -0.082 RESID 67 (E): HA 4.350 4.350 4.453 -0.103 RESID 67 (E): C 173.736 173.736 175.789 -2.053 RESID 67 (E): CA 55.203 55.203 54.720 0.483 RESID 67 (E): CB 32.240 32.240 32.592 -0.352 RESID 67 (E): H 7.525 7.525 7.899 -0.374 RESID 68 (V): N 125.774 125.774 123.194 2.580 RESID 68 (V): HA 3.578 3.578 3.872 -0.294 RESID 68 (V): C 175.885 175.885 175.362 0.523 RESID 68 (V): CA 63.397 63.397 63.929 -0.532 RESID 68 (V): CB 32.452 32.452 31.258 1.194 RESID 68 (V): H 8.573 8.573 8.425 0.148 RESID 69 (Y): N 129.859 129.859 126.424 3.435 RESID 69 (Y): HA 4.642 4.642 4.607 0.035 RESID 69 (Y): C 176.100 176.100 175.503 0.597 RESID 69 (Y): CA 59.092 59.092 59.095 -0.003 RESID 69 (Y): CB 39.830 39.830 40.537 -0.707 RESID 69 (Y): H 9.801 9.801 8.499 1.302 RESID 70 (D): N 120.204 120.204 120.337 -0.133 RESID 70 (D): HA 4.772 4.772 4.924 -0.152 RESID 70 (D): C 176.622 176.622 176.443 0.179 RESID 70 (D): CA 52.885 52.885 53.122 -0.237 RESID 70 (D): CB 41.878 41.878 41.487 0.390 RESID 70 (D): H 8.348 8.348 7.889 0.459 RESID 71 (Q): N 125.440 125.440 123.154 2.286 RESID 71 (Q): HA 4.315 4.315 4.060 0.255 RESID 71 (Q): C 175.819 175.819 176.890 -1.071 RESID 71 (Q): CA 57.914 57.914 58.217 -0.303 RESID 71 (Q): CB 28.307 28.307 28.344 -0.037 RESID 71 (Q): H 9.097 9.097 8.915 0.182 RESID 72 (R): N 116.306 116.306 115.431 0.875 RESID 72 (R): HA 4.252 4.252 4.172 0.080 RESID 72 (R): C 178.087 178.087 176.040 2.047 RESID 72 (R): CA 58.532 58.532 57.440 1.092 RESID 72 (R): CB 30.143 30.143 30.915 -0.772 RESID 72 (R): H 8.534 8.534 8.201 0.333 RESID 73 (L): N 116.734 116.734 114.139 2.595 RESID 73 (L): HA 4.621 4.621 4.656 -0.035 RESID 73 (L): C 175.946 175.946 175.068 0.878 RESID 73 (L): CA 55.250 55.250 55.405 -0.155 RESID 73 (L): CB 46.960 46.960 44.382 2.578 RESID 73 (L): H 7.460 7.460 7.437 0.023 RESID 74 (E): N 118.787 118.787 121.666 -2.879 RESID 74 (E): HA 5.403 5.403 4.658 0.745 RESID 74 (E): C 173.709 173.709 173.940 -0.231 RESID 74 (E): CA 54.914 54.914 56.082 -1.168 RESID 74 (E): CB 35.053 35.053 33.792 1.261 RESID 74 (E): H 7.752 7.752 8.008 -0.256 RESID 75 (I): N 119.803 119.803 120.236 -0.433 RESID 75 (I): HA 4.507 4.507 4.556 -0.049 RESID 75 (I): C 172.126 172.126 173.437 -1.311 RESID 75 (I): CA 58.664 58.664 60.008 -1.344 RESID 75 (I): CB 42.560 42.560 41.693 0.867 RESID 75 (I): H 8.975 8.975 8.407 0.568 RESID 76 (S): N 123.236 123.236 124.202 -0.966 RESID 76 (S): HA 4.505 4.505 4.904 -0.399 RESID 76 (S): C 176.145 176.145 175.797 0.348 RESID 76 (S): CA 58.108 58.108 57.991 0.117 RESID 76 (S): CB 65.000 65.000 64.214 0.786 RESID 76 (S): H 8.810 8.810 8.481 0.329 RESID 77 (I): N 120.629 120.629 124.805 -4.176 RESID 77 (I): HA 3.935 3.935 3.721 0.214 RESID 77 (I): C 175.806 175.806 176.959 -1.153 RESID 77 (I): CA 61.928 61.928 63.716 -1.788 RESID 77 (I): CB 38.031 38.031 38.104 -0.073 RESID 77 (I): H 8.321 8.321 8.072 0.249 RESID 78 (E): N 121.032 121.032 117.518 3.514 RESID 78 (E): HA 4.082 4.082 3.981 0.101 RESID 78 (E): C 179.829 179.829 178.394 1.435 RESID 78 (E): CA 60.180 60.180 59.087 1.093 RESID 78 (E): CB 28.988 28.988 28.665 0.323 RESID 78 (E): H 8.222 8.222 8.325 -0.103 RESID 79 (E): N 120.710 120.710 121.304 -0.594 RESID 79 (E): HA 4.012 4.012 4.096 -0.084 RESID 79 (E): C 180.339 180.339 179.111 1.228 RESID 79 (E): CA 59.332 59.332 58.752 0.580 RESID 79 (E): CB 29.317 29.317 29.297 0.020 RESID 79 (E): H 7.908 7.908 7.806 0.102 RESID 80 (A): N 122.879 122.879 121.982 0.897 RESID 80 (A): HA 3.966 3.966 4.178 -0.212 RESID 80 (A): C 179.833 179.833 179.962 -0.129 RESID 80 (A): CA 55.881 55.881 55.007 0.874 RESID 80 (A): CB 18.870 18.870 18.136 0.734 RESID 80 (A): H 9.132 9.132 8.040 1.092 RESID 81 (Q): N 115.829 115.829 116.504 -0.675 RESID 81 (Q): HA 4.749 4.749 4.348 0.401 RESID 81 (Q): C 178.126 178.126 177.920 0.206 RESID 81 (Q): CA 57.682 57.682 57.982 -0.300 RESID 81 (Q): CB 27.307 27.307 28.686 -1.379 RESID 81 (Q): H 8.709 8.709 7.773 0.936 RESID 82 (G): N 105.531 105.531 106.730 -1.199 RESID 82 (G): C 174.917 174.917 175.011 -0.094 RESID 82 (G): CA 45.915 45.915 46.501 -0.586 RESID 82 (G): H 7.479 7.479 7.947 -0.468 RESID 83 (I): N 122.828 122.828 113.983 8.845 RESID 83 (I): HA 3.970 3.970 4.383 -0.413 RESID 83 (I): C 177.209 177.209 175.706 1.503 RESID 83 (I): CA 64.305 64.305 61.395 2.910 RESID 83 (I): CB 38.452 38.452 40.232 -1.780 RESID 83 (I): H 7.634 7.634 7.382 0.252 RESID 84 (H): N 118.927 118.927 120.179 -1.252 RESID 84 (H): HA 4.713 4.713 4.907 -0.194 RESID 84 (H): CA 55.487 55.487 54.633 0.854 RESID 84 (H): CB 33.506 33.506 32.090 1.416 RESID 84 (H): H 8.155 8.155 8.349 -0.194 RESID 85 (P): HA 4.456 4.456 4.611 -0.154 RESID 85 (P): C 177.357 177.357 177.231 0.126 RESID 85 (P): CA 64.475 64.475 64.090 0.385 RESID 85 (P): CB 32.489 32.489 32.110 0.379 RESID 86 (E): N 116.314 116.314 116.800 -0.486 RESID 86 (E): HA 4.286 4.286 4.178 0.108 RESID 86 (E): C 177.624 177.624 177.204 0.420 RESID 86 (E): CA 56.619 56.619 56.700 -0.081 RESID 86 (E): CB 29.389 29.389 29.423 -0.034 RESID 86 (E): H 8.938 8.938 7.845 1.093 RESID 87 (Y): N 119.773 119.773 120.303 -0.530 RESID 87 (Y): HA 4.744 4.744 4.185 0.559 RESID 87 (Y): C 174.533 174.533 176.219 -1.686 RESID 87 (Y): CA 59.117 59.117 59.316 -0.199 RESID 87 (Y): CB 38.859 38.859 38.719 0.140 RESID 87 (Y): H 7.447 7.447 7.361 0.086 RESID 88 (M): N 118.298 118.298 117.326 0.972 RESID 88 (M): HA 4.770 4.770 4.733 0.037 RESID 88 (M): C 175.638 175.638 173.866 1.772 RESID 88 (M): CA 53.133 53.133 54.611 -1.478 RESID 88 (M): CB 37.102 37.102 35.494 1.608 RESID 88 (M): H 9.023 9.023 8.313 0.710 RESID 89 (V): N 120.157 120.157 124.974 -4.817 RESID 89 (V): HA 3.330 3.330 3.677 -0.347 RESID 89 (V): C 177.432 177.432 176.768 0.664 RESID 89 (V): CA 65.675 65.675 64.758 0.917 RESID 89 (V): CB 31.321 31.321 31.001 0.320 RESID 89 (V): H 8.313 8.313 8.634 -0.321 RESID 90 (G): N 116.935 116.935 115.603 1.332 RESID 90 (G): C 175.196 175.196 174.283 0.913 RESID 90 (G): CA 44.685 44.685 44.728 -0.043 RESID 90 (G): H 8.551 8.551 8.910 -0.359 RESID 91 (D): N 121.616 121.616 121.989 -0.373 RESID 91 (D): HA 4.790 4.790 4.934 -0.144 RESID 91 (D): C 174.431 174.431 174.921 -0.490 RESID 91 (D): CA 55.011 55.011 53.810 1.201 RESID 91 (D): CB 42.079 42.079 42.654 -0.576 RESID 91 (D): H 8.073 8.073 8.012 0.061 RESID 92 (V): N 118.919 118.919 114.628 4.291 RESID 92 (V): HA 4.709 4.709 4.950 -0.241 RESID 92 (V): C 175.602 175.602 174.355 1.247 RESID 92 (V): CA 61.527 61.527 60.029 1.498 RESID 92 (V): CB 34.110 34.110 35.424 -1.314 RESID 92 (V): H 8.216 8.216 8.098 0.118 RESID 93 (V): N 123.922 123.922 123.717 0.205 RESID 93 (V): HA 4.231 4.231 4.192 0.039 RESID 93 (V): C 174.105 174.105 174.197 -0.092 RESID 93 (V): CA 59.644 59.644 59.514 0.130 RESID 93 (V): CB 34.661 34.661 34.175 0.486 RESID 93 (V): H 8.812 8.812 8.041 0.771 RESID 94 (E): N 123.605 123.605 128.862 -5.257 RESID 94 (E): HA 5.347 5.347 5.181 0.166 RESID 94 (E): C 175.708 175.708 175.671 0.037 RESID 94 (E): CA 54.979 54.979 55.271 -0.292 RESID 94 (E): CB 31.612 31.612 30.802 0.810 RESID 94 (E): H 8.312 8.312 8.512 -0.200 RESID 95 (I): N 123.581 123.581 124.518 -0.937 RESID 95 (I): HA 4.601 4.601 4.529 0.072 RESID 95 (I): C 175.081 175.081 175.916 -0.835 RESID 95 (I): CA 58.601 58.601 59.603 -1.002 RESID 95 (I): CB 41.727 41.727 41.210 0.517 RESID 95 (I): H 9.045 9.045 7.929 1.116 RESID 96 (E): N 128.094 128.094 128.322 -0.228 RESID 96 (E): HA 4.098 4.098 4.125 -0.027 RESID 96 (E): C 176.845 176.845 175.597 1.248 RESID 96 (E): CA 57.853 57.853 57.879 -0.026 RESID 96 (E): CB 28.323 28.323 29.387 -1.064 RESID 96 (E): H 9.256 9.256 8.918 0.338 RESID 97 (V): N 118.446 118.446 125.196 -6.750 RESID 97 (V): HA 4.568 4.568 4.244 0.324 RESID 97 (V): C 175.051 175.051 175.110 -0.059 RESID 97 (V): CA 59.796 59.796 60.746 -0.950 RESID 97 (V): CB 32.399 32.399 32.656 -0.257 RESID 97 (V): H 8.609 8.609 8.719 -0.110 RESID 98 (T): N 119.118 119.118 118.372 0.746 RESID 98 (T): HA 3.320 3.320 3.877 -0.557 RESID 98 (T): CA 61.628 61.628 60.737 0.891 RESID 98 (T): CB 70.031 70.031 69.698 0.333 RESID 98 (T): H 7.396 7.396 7.263 0.133 RESID 99 (P): HA 4.458 4.458 4.538 -0.080 RESID 99 (P): CA 62.348 62.348 62.319 0.029 RESID 99 (P): CB 33.182 33.182 32.580 0.602 RESID 100 (K): HA 4.126 4.126 4.146 -0.020 RESID 100 (K): CA 58.773 58.773 57.751 1.022 RESID 100 (K): CB 32.195 32.195 32.014 0.181 RESID 101 (D): HA 4.924 4.924 4.678 0.246 RESID 101 (D): C 176.884 176.884 176.805 0.079 RESID 101 (D): CA 54.134 54.134 53.819 0.315 RESID 101 (D): CB 40.272 40.272 40.398 -0.126 RESID 102 (F): N 118.703 118.703 122.123 -3.420 RESID 102 (F): HA 4.295 4.295 4.286 0.009 RESID 102 (F): C 176.477 176.477 177.026 -0.549 RESID 102 (F): CA 60.748 60.748 60.059 0.689 RESID 102 (F): CB 39.667 39.667 39.273 0.394 RESID 102 (F): H 7.862 7.862 7.641 0.221 RESID 103 (G): CA 47.430 47.430 47.247 0.183 RESID 104 (R): N 121.819 121.819 121.484 0.335 RESID 104 (R): HA 4.176 4.176 4.201 -0.025 RESID 104 (R): C 178.912 178.912 178.411 0.501 RESID 104 (R): CA 59.235 59.235 57.961 1.274 RESID 104 (R): CB 30.000 30.000 30.213 -0.213 RESID 104 (R): H 7.809 7.809 7.665 0.144 RESID 105 (I): N 120.331 120.331 120.451 -0.120 RESID 105 (I): HA 3.836 3.836 3.661 0.175 RESID 105 (I): C 179.206 179.206 177.506 1.700 RESID 105 (I): CA 63.025 63.025 64.646 -1.621 RESID 105 (I): CB 38.127 38.127 37.551 0.576 RESID 105 (I): H 7.203 7.203 7.438 -0.235 RESID 106 (A): N 124.867 124.867 121.460 3.407 RESID 106 (A): HA 3.665 3.665 3.676 -0.011 RESID 106 (A): C 178.590 178.590 179.242 -0.652 RESID 106 (A): CA 54.842 54.842 55.270 -0.428 RESID 106 (A): CB 18.659 18.659 17.636 1.023 RESID 106 (A): H 8.813 8.813 8.226 0.587 RESID 107 (A): N 119.597 119.597 120.388 -0.791 RESID 107 (A): HA 4.014 4.014 4.026 -0.012 RESID 107 (A): C 180.214 180.214 179.528 0.686 RESID 107 (A): CA 55.454 55.454 54.631 0.823 RESID 107 (A): CB 18.260 18.260 18.175 0.085 RESID 107 (A): H 8.012 8.012 7.612 0.400 RESID 108 (Q): N 116.896 116.896 118.378 -1.482 RESID 108 (Q): HA 4.054 4.054 4.018 0.036 RESID 108 (Q): C 178.784 178.784 178.365 0.419 RESID 108 (Q): CA 58.705 58.705 58.982 -0.277 RESID 108 (Q): CB 28.647 28.647 28.745 -0.099 RESID 108 (Q): H 7.498 7.498 7.977 -0.479 RESID 109 (T): N 117.495 117.495 116.006 1.489 RESID 109 (T): HA 3.917 3.917 4.285 -0.368 RESID 109 (T): C 175.732 175.732 175.874 -0.142 RESID 109 (T): CA 66.989 66.989 65.567 1.421 RESID 109 (T): CB 68.766 68.766 68.452 0.314 RESID 109 (T): H 8.203 8.203 8.187 0.016 RESID 110 (A): N 122.308 122.308 124.872 -2.564 RESID 110 (A): HA 3.854 3.854 4.057 -0.203 RESID 110 (A): C 178.380 178.380 178.794 -0.414 RESID 110 (A): CA 55.903 55.903 54.864 1.039 RESID 110 (A): CB 18.524 18.524 18.344 0.180 RESID 110 (A): H 8.668 8.668 7.781 0.887 RESID 111 (K): N 115.552 115.552 117.918 -2.366 RESID 111 (K): HA 3.923 3.923 3.999 -0.076 RESID 111 (K): C 179.111 179.111 178.803 0.308 RESID 111 (K): CA 59.825 59.825 59.278 0.547 RESID 111 (K): CB 32.251 32.251 31.896 0.355 RESID 111 (K): H 7.642 7.642 8.433 -0.791 RESID 112 (Q): N 120.178 120.178 118.778 1.400 RESID 112 (Q): HA 4.060 4.060 4.131 -0.071 RESID 112 (Q): C 178.355 178.355 178.148 0.207 RESID 112 (Q): CA 59.240 59.240 58.211 1.029 RESID 112 (Q): CB 28.250 28.250 28.551 -0.301 RESID 112 (Q): H 7.798 7.798 7.672 0.126 RESID 113 (V): N 119.799 119.799 121.282 -1.483 RESID 113 (V): HA 3.705 3.705 4.094 -0.389 RESID 113 (V): C 178.303 178.303 178.256 0.047 RESID 113 (V): CA 66.277 66.277 64.502 1.774 RESID 113 (V): CB 31.954 31.954 31.669 0.285 RESID 113 (V): H 8.105 8.105 7.542 0.563 RESID 114 (V): N 118.265 118.265 117.099 1.166 RESID 114 (V): HA 3.392 3.392 3.698 -0.306 RESID 114 (V): C 177.360 177.360 178.238 -0.878 RESID 114 (V): CA 67.832 67.832 67.044 0.788 RESID 114 (V): CB 31.801 31.801 30.467 1.334 RESID 114 (V): H 8.180 8.180 8.136 0.044 RESID 115 (T): N 113.460 113.460 114.932 -1.472 RESID 115 (T): HA 3.856 3.856 4.061 -0.205 RESID 115 (T): C 176.529 176.529 176.659 -0.130 RESID 115 (T): CA 66.706 66.706 66.579 0.127 RESID 115 (T): CB 69.008 69.008 68.604 0.404 RESID 115 (T): H 8.143 8.143 7.677 0.466 RESID 116 (Q): N 120.129 120.129 121.323 -1.194 RESID 116 (Q): HA 4.054 4.054 4.093 -0.039 RESID 116 (Q): C 178.100 178.100 178.420 -0.320 RESID 116 (Q): CA 58.950 58.950 59.331 -0.381 RESID 116 (Q): CB 28.244 28.244 28.517 -0.273 RESID 116 (Q): H 7.936 7.936 7.340 0.596 RESID 117 (R): N 117.838 117.838 119.039 -1.201 RESID 117 (R): HA 4.174 4.174 4.050 0.124 RESID 117 (R): C 179.138 179.138 178.696 0.442 RESID 117 (R): CA 57.461 57.461 58.503 -1.042 RESID 117 (R): CB 29.548 29.548 29.447 0.101 RESID 117 (R): H 8.240 8.240 8.238 0.002 RESID 118 (V): N 120.278 120.278 119.923 0.355 RESID 118 (V): HA 3.709 3.709 3.664 0.045 RESID 118 (V): C 177.597 177.597 177.912 -0.315 RESID 118 (V): CA 66.246 66.246 66.106 0.141 RESID 118 (V): CB 31.785 31.785 30.930 0.855 RESID 118 (V): H 8.480 8.480 7.610 0.870 RESID 119 (R): N 120.197 120.197 119.595 0.602 RESID 119 (R): HA 4.173 4.173 3.931 0.242 RESID 119 (R): C 178.864 178.864 178.979 -0.115 RESID 119 (R): CA 58.772 58.772 59.810 -1.038 RESID 119 (R): CB 29.873 29.873 29.724 0.149 RESID 119 (R): H 7.899 7.899 7.668 0.231 RESID 120 (E): N 118.768 118.768 118.981 -0.213 RESID 120 (E): HA 4.110 4.110 4.057 0.053 RESID 120 (E): C 177.823 177.823 178.805 -0.982 RESID 120 (E): CA 58.223 58.223 59.323 -1.100 RESID 120 (E): CB 29.854 29.854 29.504 0.350 RESID 120 (E): H 8.084 8.084 7.604 0.480 RESID 121 (A): N 121.984 121.984 121.675 0.309 RESID 121 (A): HA 4.296 4.296 4.058 0.238 RESID 121 (A): C 178.586 178.586 179.870 -1.284 RESID 121 (A): CA 53.475 53.475 55.115 -1.640 RESID 121 (A): CB 18.856 18.856 18.512 0.344 RESID 121 (A): H 7.810 7.810 8.346 -0.536 RESID 122 (E): N 118.229 118.229 116.560 1.669 RESID 122 (E): HA 4.241 4.241 4.007 0.234 RESID 122 (E): C 176.839 176.839 178.890 -2.051 RESID 122 (E): CA 57.118 57.118 58.087 -0.969 RESID 122 (E): CB 30.018 30.018 29.539 0.479 RESID 122 (E): H 7.938 7.938 8.263 -0.325 RESID 123 (R): N 120.601 120.601 120.270 0.331 RESID 123 (R): HA 4.348 4.348 4.139 0.209 RESID 123 (R): C 176.071 176.071 176.844 -0.773 RESID 123 (R): CA 56.510 56.510 57.748 -1.238 RESID 123 (R): CB 30.765 30.765 30.810 -0.045 RESID 123 (R): H 7.977 7.977 8.118 -0.141 N HA C CA CB H RESID 5 (L): 5.030 0.130 0.038 0.427 0.186 -0.041 RESID 6 (L): -0.887 -0.025 1.176 0.571 -0.378 0.250 RESID 7 (D): 2.273 0.024 0.775 0.924 -0.662 0.839 RESID 8 (A): -0.124 0.114 0.882 0.026 -0.627 -0.154 RESID 9 (L): -0.429 0.192 0.120 -0.248 -0.413 0.711 RESID 10 (T): 3.124 0.538 -0.213 2.017 -1.599 0.835 RESID 11 (I): 2.431 0.075 0.258 -0.254 0.151 -0.241 RESID 12 (L): 2.917 -0.020 0.813 1.031 0.661 0.303 RESID 13 (E): 0.853 0.182 1.465 1.137 0.516 0.063 RESID 14 (K): 0.427 0.106 ----- 0.797 0.523 0.560 RESID 15 (E): ----- -0.529 ----- 0.044 1.940 ----- RESID 16 (K): ----- 0.477 ----- -1.380 1.085 ----- RESID 17 (G): ----- ----- ----- 1.220 ----- ----- RESID 18 (I): -3.178 -0.161 -0.246 -0.124 -1.677 0.503 RESID 19 (S): -1.024 -0.436 ----- 0.944 -0.844 -0.351 RESID 20 (K): -1.952 -0.028 0.515 0.802 0.497 -0.001 RESID 21 (E): -0.264 -0.091 0.029 0.413 0.010 -0.239 RESID 22 (I): 0.775 -0.084 1.525 0.195 -0.670 -0.039 RESID 23 (I): -0.078 0.026 -0.190 0.203 -0.351 0.408 RESID 24 (I): 2.409 -0.117 -0.069 0.439 -0.004 1.034 RESID 25 (E): 1.199 0.006 0.914 0.841 0.257 0.026 RESID 26 (A): -0.720 0.237 1.719 -0.030 -0.391 0.053 RESID 27 (I): 2.735 -0.039 -0.597 0.910 0.164 1.157 RESID 28 (E): 0.920 -0.206 -0.291 1.579 0.413 1.246 RESID 29 (A): -1.880 0.160 1.467 0.539 0.034 -0.014 RESID 30 (A): -0.123 0.172 1.811 -0.091 0.332 0.535 RESID 31 (L): -0.136 0.306 -0.086 -1.708 0.447 0.741 RESID 32 (I): 4.240 0.003 0.606 0.807 -0.025 -0.297 RESID 33 (S): -1.640 0.140 0.210 -0.046 -0.764 -0.187 RESID 34 (A): -1.948 0.133 1.428 0.248 0.070 0.006 RESID 35 (Y): 1.331 0.104 0.336 2.039 -0.731 0.836 RESID 36 (K): 2.576 -0.020 -0.176 0.755 0.185 0.718 RESID 37 (R): -0.953 -0.015 -0.470 0.266 1.100 0.443 RESID 38 (N): -3.818 0.205 -1.403 -0.574 2.777 -0.000 RESID 39 (F): -0.970 -0.232 ----- 3.104 1.145 0.563 RESID 40 (N): ----- -0.532 ----- 3.722 ----- ----- RESID 41 (Q): ----- -0.221 -0.529 0.835 0.763 ----- RESID 42 (A): -0.622 0.173 -0.407 -0.263 1.166 -0.215 RESID 43 (Q): 1.443 -0.249 1.338 1.462 -0.925 -0.120 RESID 44 (N): -0.882 0.390 0.450 -1.079 -1.078 0.577 RESID 45 (V): -1.906 1.138 1.273 -2.705 0.659 -0.445 RESID 46 (R): -3.897 -0.262 -1.171 1.130 2.273 -0.211 RESID 47 (V): -2.692 0.495 -2.052 -1.670 0.706 -0.106 RESID 48 (D): 1.496 -0.006 -0.712 -0.004 1.199 0.643 RESID 49 (L): 4.869 0.127 -1.113 -0.096 -1.011 0.790 RESID 50 (N): 1.701 -0.417 1.185 1.672 0.684 -0.204 RESID 51 (R): 2.294 -0.453 -0.518 -0.291 0.148 0.284 RESID 52 (E): -1.836 0.219 0.931 -0.052 1.259 0.123 RESID 53 (T): -1.537 -0.149 1.047 0.348 1.032 0.505 RESID 54 (G): 1.495 ----- -1.874 -0.791 ----- 0.471 RESID 55 (S): 0.078 -0.407 1.067 1.744 -1.740 0.116 RESID 56 (I): 4.947 0.333 0.946 -0.475 -1.930 0.062 RESID 57 (R): -0.736 0.163 0.325 0.468 2.537 0.111 RESID 58 (V): -2.238 0.297 0.109 0.249 2.076 0.331 RESID 59 (F): -1.527 -0.267 0.075 1.071 -0.522 0.685 RESID 60 (A): -0.240 0.300 -0.426 -0.698 1.824 0.730 RESID 61 (R): -2.999 0.306 1.044 -0.521 0.968 -0.288 RESID 62 (K): -0.995 0.315 -1.241 -0.694 2.864 1.028 RESID 63 (D): -2.984 0.265 -0.690 0.090 1.512 -0.442 RESID 64 (V): -3.770 0.017 1.752 -0.635 -0.042 0.443 RESID 65 (V): -0.583 0.312 0.067 -0.606 0.483 0.090 RESID 66 (D): -2.154 0.114 0.660 0.725 0.496 -0.194 RESID 67 (E): -0.082 -0.103 -2.053 0.483 -0.352 -0.374 RESID 68 (V): 2.580 -0.294 0.523 -0.532 1.194 0.148 RESID 69 (Y): 3.435 0.035 0.597 -0.003 -0.707 1.302 RESID 70 (D): -0.133 -0.152 0.179 -0.237 0.390 0.459 RESID 71 (Q): 2.286 0.255 -1.071 -0.303 -0.037 0.182 RESID 72 (R): 0.875 0.080 2.047 1.092 -0.772 0.333 RESID 73 (L): 2.595 -0.035 0.878 -0.155 2.578 0.023 RESID 74 (E): -2.879 0.745 -0.231 -1.168 1.261 -0.256 RESID 75 (I): -0.433 -0.049 -1.311 -1.344 0.867 0.568 RESID 76 (S): -0.966 -0.399 0.348 0.117 0.786 0.329 RESID 77 (I): -4.176 0.214 -1.153 -1.788 -0.073 0.249 RESID 78 (E): 3.514 0.101 1.435 1.093 0.323 -0.103 RESID 79 (E): -0.594 -0.084 1.228 0.580 0.020 0.102 RESID 80 (A): 0.897 -0.212 -0.129 0.874 0.734 1.092 RESID 81 (Q): -0.675 0.401 0.206 -0.300 -1.379 0.936 RESID 82 (G): -1.199 ----- -0.094 -0.586 ----- -0.468 RESID 83 (I): 8.845 -0.413 1.503 2.910 -1.780 0.252 RESID 84 (H): -1.252 -0.194 ----- 0.854 1.416 -0.194 RESID 85 (P): ----- -0.154 0.126 0.385 0.379 ----- RESID 86 (E): -0.486 0.108 0.420 -0.081 -0.034 1.093 RESID 87 (Y): -0.530 0.559 -1.686 -0.199 0.140 0.086 RESID 88 (M): 0.972 0.037 1.772 -1.478 1.608 0.710 RESID 89 (V): -4.817 -0.347 0.664 0.917 0.320 -0.321 RESID 90 (G): 1.332 ----- 0.913 -0.043 ----- -0.359 RESID 91 (D): -0.373 -0.144 -0.490 1.201 -0.576 0.061 RESID 92 (V): 4.291 -0.241 1.247 1.498 -1.314 0.118 RESID 93 (V): 0.205 0.039 -0.092 0.130 0.486 0.771 RESID 94 (E): -5.257 0.166 0.037 -0.292 0.810 -0.200 RESID 95 (I): -0.937 0.072 -0.835 -1.002 0.517 1.116 RESID 96 (E): -0.228 -0.027 1.248 -0.026 -1.064 0.338 RESID 97 (V): -6.750 0.324 -0.059 -0.950 -0.257 -0.110 RESID 98 (T): 0.746 -0.557 ----- 0.891 0.333 0.133 RESID 99 (P): ----- -0.080 ----- 0.029 0.602 ----- RESID 100 (K): ----- -0.020 ----- 1.022 0.181 ----- RESID 101 (D): ----- 0.246 0.079 0.315 -0.126 ----- RESID 102 (F): -3.420 0.009 -0.549 0.689 0.394 0.221 RESID 103 (G): ----- ----- ----- 0.183 ----- ----- RESID 104 (R): 0.335 -0.025 0.501 1.274 -0.213 0.144 RESID 105 (I): -0.120 0.175 1.700 -1.621 0.576 -0.235 RESID 106 (A): 3.407 -0.011 -0.652 -0.428 1.023 0.587 RESID 107 (A): -0.791 -0.012 0.686 0.823 0.085 0.400 RESID 108 (Q): -1.482 0.036 0.419 -0.277 -0.099 -0.479 RESID 109 (T): 1.489 -0.368 -0.142 1.421 0.314 0.016 RESID 110 (A): -2.564 -0.203 -0.414 1.039 0.180 0.887 RESID 111 (K): -2.366 -0.076 0.308 0.547 0.355 -0.791 RESID 112 (Q): 1.400 -0.071 0.207 1.029 -0.301 0.126 RESID 113 (V): -1.483 -0.389 0.047 1.774 0.285 0.563 RESID 114 (V): 1.166 -0.306 -0.878 0.788 1.334 0.044 RESID 115 (T): -1.472 -0.205 -0.130 0.127 0.404 0.466 RESID 116 (Q): -1.194 -0.039 -0.320 -0.381 -0.273 0.596 RESID 117 (R): -1.201 0.124 0.442 -1.042 0.101 0.002 RESID 118 (V): 0.355 0.045 -0.315 0.141 0.855 0.870 RESID 119 (R): 0.602 0.242 -0.115 -1.038 0.149 0.231 RESID 120 (E): -0.213 0.053 -0.982 -1.100 0.350 0.480 RESID 121 (A): 0.309 0.238 -1.284 -1.640 0.344 -0.536 RESID 122 (E): 1.669 0.234 -2.051 -0.969 0.479 -0.325 RESID 123 (R): 0.331 0.209 -0.773 -1.238 -0.045 -0.141 DATA CS_STAT_INFO N RMS: 2.367 ppm Count: 109 Average Difference: 0.042 +/- 2.378 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 125 Average Difference: -0.048 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 108 Average Difference: -0.157 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 120 Average Difference: -0.216 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 114 Average Difference: -0.274 +/- 0.938 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 109 Average Difference: -0.240 +/- 0.454 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 3.935 0.203 RESID 4 (E): C 179.152 179.152 178.201 0.951 RESID 4 (E): CA 59.566 59.566 58.842 0.724 RESID 4 (E): CB 29.407 29.407 29.686 -0.279 RESID 5 (L): N 121.360 121.360 117.032 4.328 RESID 5 (L): HA 4.195 4.195 4.070 0.125 RESID 5 (L): C 178.179 178.179 178.132 0.047 RESID 5 (L): CA 57.830 57.830 57.459 0.372 RESID 5 (L): CB 41.630 41.630 41.289 0.341 RESID 5 (L): H 7.877 7.877 7.856 0.021 RESID 6 (L): N 118.058 118.058 120.339 -2.281 RESID 6 (L): HA 3.919 3.919 3.858 0.061 RESID 6 (L): C 180.274 180.274 179.221 1.053 RESID 6 (L): CA 58.221 58.221 57.785 0.436 RESID 6 (L): CB 40.684 40.684 41.336 -0.652 RESID 6 (L): H 7.685 7.685 7.400 0.285 RESID 7 (D): N 120.662 120.662 117.885 2.777 RESID 7 (D): HA 4.416 4.416 4.331 0.085 RESID 7 (D): C 178.738 178.738 177.999 0.739 RESID 7 (D): CA 57.519 57.519 57.305 0.214 RESID 7 (D): CB 40.167 40.167 41.025 -0.858 RESID 7 (D): H 8.427 8.427 7.823 0.604 RESID 8 (A): N 122.612 122.612 122.746 -0.134 RESID 8 (A): HA 4.146 4.146 4.033 0.113 RESID 8 (A): C 180.787 180.787 179.690 1.097 RESID 8 (A): CA 55.165 55.165 55.214 -0.049 RESID 8 (A): CB 17.711 17.711 18.372 -0.661 RESID 8 (A): H 7.847 7.847 7.732 0.115 RESID 9 (L): N 116.977 116.977 117.647 -0.670 RESID 9 (L): HA 4.115 4.115 3.858 0.257 RESID 9 (L): C 179.510 179.510 179.398 0.112 RESID 9 (L): CA 57.468 57.468 57.925 -0.457 RESID 9 (L): CB 41.203 41.203 41.688 -0.485 RESID 9 (L): H 8.256 8.256 7.793 0.463 RESID 10 (T): N 118.764 118.764 115.540 3.224 RESID 10 (T): HA 4.487 4.487 3.961 0.526 RESID 10 (T): C 176.567 176.567 177.170 -0.603 RESID 10 (T): CA 68.768 68.768 67.061 1.707 RESID 10 (T): CB 66.961 66.961 68.716 -1.755 RESID 10 (T): H 8.218 8.218 7.345 0.873 RESID 11 (I): N 122.555 122.555 122.063 0.492 RESID 11 (I): HA 3.779 3.779 3.710 0.069 RESID 11 (I): C 177.793 177.793 177.755 0.038 RESID 11 (I): CA 64.695 64.695 65.004 -0.309 RESID 11 (I): CB 37.856 37.856 37.676 0.180 RESID 11 (I): H 7.632 7.632 7.722 -0.090 RESID 12 (L): N 120.469 120.469 118.260 2.209 RESID 12 (L): HA 4.065 4.065 4.046 0.019 RESID 12 (L): C 179.139 179.139 179.097 0.042 RESID 12 (L): CA 57.944 57.944 57.157 0.786 RESID 12 (L): CB 42.170 42.170 40.805 1.365 RESID 12 (L): H 7.951 7.951 7.607 0.344 RESID 13 (E): N 119.669 119.669 117.953 1.716 RESID 13 (E): HA 4.183 4.183 3.997 0.186 RESID 13 (E): C 179.007 179.007 177.597 1.410 RESID 13 (E): CA 59.703 59.703 58.840 0.863 RESID 13 (E): CB 30.110 30.110 28.904 1.206 RESID 13 (E): H 8.003 8.003 7.758 0.245 RESID 14 (K): N 118.935 118.935 118.596 0.339 RESID 14 (K): HA 4.124 4.124 4.088 0.036 RESID 14 (K): CA 58.847 58.847 57.124 1.723 RESID 14 (K): CB 33.053 33.053 32.768 0.285 RESID 14 (K): H 7.862 7.862 7.395 0.467 RESID 15 (E): HA 3.693 3.693 4.346 -0.653 RESID 15 (E): CA 56.688 56.688 55.753 0.935 RESID 15 (E): CB 32.204 32.204 31.110 1.094 RESID 16 (K): HA 4.678 4.678 4.326 0.352 RESID 16 (K): CA 55.135 55.135 56.850 -1.715 RESID 16 (K): CB 34.049 34.049 32.804 1.245 RESID 17 (G): CA 46.541 46.541 45.188 1.353 RESID 18 (I): N 115.364 115.364 122.833 -7.469 RESID 18 (I): HA 4.079 4.079 4.252 -0.173 RESID 18 (I): C 174.751 174.751 174.759 -0.008 RESID 18 (I): CA 60.333 60.333 60.035 0.298 RESID 18 (I): CB 39.044 39.044 38.359 0.684 RESID 18 (I): H 8.203 8.203 7.505 0.698 RESID 19 (S): N 119.891 119.891 122.419 -2.528 RESID 19 (S): HA 4.362 4.362 4.618 -0.256 RESID 19 (S): CA 58.476 58.476 58.012 0.464 RESID 19 (S): CB 63.533 63.533 63.947 -0.414 RESID 19 (S): H 8.253 8.253 8.562 -0.309 RESID 20 (K): N 124.782 124.782 126.554 -1.772 RESID 20 (K): HA 4.137 4.137 4.042 0.095 RESID 20 (K): C 177.889 177.889 177.312 0.577 RESID 20 (K): CA 59.485 59.485 59.058 0.427 RESID 20 (K): CB 32.711 32.711 32.069 0.642 RESID 20 (K): H 8.918 8.918 8.749 0.169 RESID 21 (E): N 117.831 117.831 119.893 -2.062 RESID 21 (E): HA 3.957 3.957 4.082 -0.125 RESID 21 (E): C 178.822 178.822 178.499 0.323 RESID 21 (E): CA 59.529 59.529 58.578 0.951 RESID 21 (E): CB 29.237 29.237 28.686 0.551 RESID 21 (E): H 8.361 8.361 8.494 -0.133 RESID 22 (I): N 118.690 118.690 119.089 -0.399 RESID 22 (I): HA 3.884 3.884 3.906 -0.022 RESID 22 (I): C 179.247 179.247 177.526 1.721 RESID 22 (I): CA 63.735 63.735 64.068 -0.333 RESID 22 (I): CB 37.415 37.415 38.146 -0.731 RESID 22 (I): H 7.353 7.353 7.393 -0.040 RESID 23 (I): N 120.880 120.880 120.999 -0.119 RESID 23 (I): HA 3.733 3.733 3.718 0.015 RESID 23 (I): C 177.817 177.817 177.900 -0.083 RESID 23 (I): CA 64.172 64.172 63.510 0.662 RESID 23 (I): CB 36.473 36.473 36.783 -0.310 RESID 23 (I): H 7.571 7.571 7.284 0.287 RESID 24 (I): N 121.460 121.460 119.175 2.285 RESID 24 (I): HA 3.486 3.486 3.626 -0.140 RESID 24 (I): C 177.759 177.759 177.878 -0.119 RESID 24 (I): CA 66.641 66.641 66.139 0.502 RESID 24 (I): CB 37.307 37.307 37.313 -0.006 RESID 24 (I): H 8.709 8.709 7.684 1.025 RESID 25 (E): N 119.323 119.323 118.409 0.914 RESID 25 (E): HA 4.177 4.177 4.063 0.114 RESID 25 (E): C 179.348 179.348 178.562 0.786 RESID 25 (E): CA 59.951 59.951 59.200 0.750 RESID 25 (E): CB 29.340 29.340 28.948 0.392 RESID 25 (E): H 8.048 8.048 7.805 0.243 RESID 26 (A): N 122.390 122.390 122.836 -0.446 RESID 26 (A): HA 4.325 4.325 4.092 0.233 RESID 26 (A): C 181.440 181.440 179.934 1.506 RESID 26 (A): CA 54.935 54.935 54.979 -0.044 RESID 26 (A): CB 17.834 17.834 18.215 -0.381 RESID 26 (A): H 7.768 7.768 7.806 -0.038 RESID 27 (I): N 122.342 122.342 119.239 3.103 RESID 27 (I): HA 3.575 3.575 3.604 -0.029 RESID 27 (I): C 177.541 177.541 178.035 -0.494 RESID 27 (I): CA 66.536 66.536 65.656 0.880 RESID 27 (I): CB 37.886 37.886 37.673 0.213 RESID 27 (I): H 8.805 8.805 7.566 1.239 RESID 28 (E): N 120.188 120.188 119.586 0.602 RESID 28 (E): HA 3.687 3.687 3.874 -0.187 RESID 28 (E): C 178.707 178.707 178.939 -0.232 RESID 28 (E): CA 61.458 61.458 59.835 1.623 RESID 28 (E): CB 29.624 29.624 29.356 0.268 RESID 28 (E): H 8.882 8.882 7.667 1.215 RESID 29 (A): N 119.293 119.293 121.177 -1.884 RESID 29 (A): HA 4.214 4.214 4.041 0.173 RESID 29 (A): C 181.200 181.200 179.570 1.630 RESID 29 (A): CA 55.435 55.435 55.149 0.286 RESID 29 (A): CB 18.090 18.090 18.190 -0.100 RESID 29 (A): H 8.065 8.065 8.079 -0.014 RESID 30 (A): N 121.729 121.729 121.511 0.218 RESID 30 (A): HA 4.307 4.307 4.179 0.128 RESID 30 (A): C 181.315 181.315 179.794 1.521 RESID 30 (A): CA 54.594 54.594 54.740 -0.146 RESID 30 (A): CB 18.704 18.704 18.253 0.451 RESID 30 (A): H 8.099 8.099 7.196 0.903 RESID 31 (L): N 120.900 120.900 120.240 0.660 RESID 31 (L): HA 4.347 4.347 4.111 0.236 RESID 31 (L): C 179.137 179.137 179.327 -0.190 RESID 31 (L): CA 57.569 57.569 58.082 -0.513 RESID 31 (L): CB 42.353 42.353 41.112 1.241 RESID 31 (L): H 8.863 8.863 8.172 0.691 RESID 32 (I): N 122.410 122.410 119.161 3.249 RESID 32 (I): HA 3.699 3.699 3.707 -0.008 RESID 32 (I): C 178.303 178.303 177.826 0.477 RESID 32 (I): CA 66.066 66.066 65.517 0.549 RESID 32 (I): CB 37.882 37.882 37.923 -0.041 RESID 32 (I): H 8.234 8.234 8.387 -0.153 RESID 33 (S): N 114.201 114.201 115.479 -1.278 RESID 33 (S): HA 4.311 4.311 4.188 0.123 RESID 33 (S): C 177.012 177.012 176.632 0.380 RESID 33 (S): CA 61.860 61.860 61.743 0.117 RESID 33 (S): CB 62.508 62.508 63.081 -0.573 RESID 33 (S): H 7.558 7.558 7.914 -0.356 RESID 34 (A): N 122.893 122.893 124.659 -1.766 RESID 34 (A): HA 4.215 4.215 4.186 0.029 RESID 34 (A): C 180.814 180.814 179.000 1.814 RESID 34 (A): CA 55.283 55.283 54.775 0.508 RESID 34 (A): CB 18.273 18.273 18.412 -0.139 RESID 34 (A): H 8.409 8.409 7.887 0.522 RESID 35 (Y): N 120.259 120.259 118.997 1.262 RESID 35 (Y): HA 4.393 4.393 4.465 -0.072 RESID 35 (Y): C 177.892 177.892 177.099 0.793 RESID 35 (Y): CA 63.071 63.071 60.374 2.697 RESID 35 (Y): CB 38.021 38.021 39.269 -1.248 RESID 35 (Y): H 8.975 8.975 8.092 0.883 RESID 36 (K): N 120.942 120.942 119.645 1.297 RESID 36 (K): HA 4.032 4.032 4.076 -0.044 RESID 36 (K): C 177.797 177.797 177.948 -0.151 RESID 36 (K): CA 59.900 59.900 58.950 0.950 RESID 36 (K): CB 32.429 32.429 32.282 0.147 RESID 36 (K): H 8.654 8.654 8.119 0.535 RESID 37 (R): N 115.139 115.139 116.204 -1.065 RESID 37 (R): HA 4.101 4.101 4.105 -0.004 RESID 37 (R): C 177.517 177.517 177.925 -0.408 RESID 37 (R): CA 58.276 58.276 58.262 0.014 RESID 37 (R): CB 31.014 31.014 30.049 0.965 RESID 37 (R): H 8.138 8.138 7.542 0.596 RESID 38 (N): N 112.555 112.555 116.450 -3.895 RESID 38 (N): HA 4.540 4.540 4.320 0.220 RESID 38 (N): C 173.994 173.994 175.374 -1.380 RESID 38 (N): CA 54.722 54.722 55.317 -0.595 RESID 38 (N): CB 42.077 42.077 39.262 2.815 RESID 38 (N): H 7.426 7.426 7.403 0.023 RESID 39 (F): N 116.711 116.711 117.690 -0.979 RESID 39 (F): HA 4.569 4.569 4.811 -0.242 RESID 39 (F): CA 58.913 58.913 55.865 3.047 RESID 39 (F): CB 39.781 39.781 38.592 1.189 RESID 39 (F): H 7.959 7.959 7.391 0.568 RESID 40 (N): HA 4.018 4.018 4.557 -0.539 RESID 40 (N): CA 58.944 58.944 55.130 3.814 RESID 41 (Q): HA 4.298 4.298 4.524 -0.226 RESID 41 (Q): C 175.237 175.237 175.665 -0.428 RESID 41 (Q): CA 57.360 57.360 56.393 0.967 RESID 41 (Q): CB 28.724 28.724 28.058 0.666 RESID 42 (A): N 120.514 120.514 121.099 -0.585 RESID 42 (A): HA 4.622 4.622 4.454 0.168 RESID 42 (A): C 175.922 175.922 176.328 -0.406 RESID 42 (A): CA 51.841 51.841 52.206 -0.365 RESID 42 (A): CB 21.576 21.576 20.386 1.190 RESID 42 (A): H 7.817 7.817 8.073 -0.256 RESID 43 (Q): N 117.594 117.594 116.293 1.301 RESID 43 (Q): HA 4.265 4.265 4.392 -0.127 RESID 43 (Q): C 174.942 174.942 173.865 1.077 RESID 43 (Q): CA 57.047 57.047 55.298 1.749 RESID 43 (Q): CB 30.863 30.863 31.153 -0.290 RESID 43 (Q): H 7.400 7.400 7.497 -0.097 RESID 44 (N): N 120.467 120.467 121.642 -1.175 RESID 44 (N): HA 5.005 5.005 4.688 0.317 RESID 44 (N): C 174.365 174.365 174.002 0.363 RESID 44 (N): CA 52.381 52.381 52.913 -0.532 RESID 44 (N): CB 38.177 38.177 38.989 -0.812 RESID 44 (N): H 9.123 9.123 8.628 0.495 RESID 45 (V): N 115.479 115.479 116.996 -1.517 RESID 45 (V): HA 5.376 5.376 4.231 1.145 RESID 45 (V): C 174.908 174.908 173.808 1.100 RESID 45 (V): CA 59.022 59.022 61.682 -2.660 RESID 45 (V): CB 35.776 35.776 35.021 0.755 RESID 45 (V): H 7.732 7.732 8.105 -0.373 RESID 46 (R): N 121.146 121.146 124.956 -3.810 RESID 46 (R): HA 4.566 4.566 4.810 -0.244 RESID 46 (R): C 173.790 173.790 174.548 -0.758 RESID 46 (R): CA 54.762 54.762 53.708 1.054 RESID 46 (R): CB 33.946 33.946 32.029 1.917 RESID 46 (R): H 8.850 8.850 9.012 -0.162 RESID 47 (V): N 122.339 122.339 124.812 -2.473 RESID 47 (V): HA 4.741 4.741 4.449 0.292 RESID 47 (V): C 173.541 173.541 175.615 -2.074 RESID 47 (V): CA 60.893 60.893 61.597 -0.704 RESID 47 (V): CB 33.563 33.563 32.831 0.732 RESID 47 (V): H 8.444 8.444 8.522 -0.078 RESID 48 (D): N 127.701 127.701 125.973 1.728 RESID 48 (D): HA 4.946 4.946 4.909 0.037 RESID 48 (D): C 173.744 173.744 174.291 -0.547 RESID 48 (D): CA 52.651 52.651 52.856 -0.205 RESID 48 (D): CB 45.225 45.225 43.947 1.278 RESID 48 (D): H 9.068 9.068 8.498 0.570 RESID 49 (L): N 130.945 130.945 126.391 4.554 RESID 49 (L): HA 4.774 4.774 4.593 0.181 RESID 49 (L): C 174.531 174.531 175.668 -1.137 RESID 49 (L): CA 54.337 54.337 54.349 -0.012 RESID 49 (L): CB 43.192 43.192 44.225 -1.033 RESID 49 (L): H 9.369 9.369 8.778 0.591 RESID 50 (N): N 126.268 126.268 124.526 1.742 RESID 50 (N): HA 4.629 4.629 5.044 -0.415 RESID 50 (N): C 176.602 176.602 175.316 1.286 RESID 50 (N): CA 54.048 54.048 52.380 1.668 RESID 50 (N): CB 39.891 39.891 39.006 0.885 RESID 50 (N): H 8.672 8.672 9.051 -0.379 RESID 51 (R): N 125.897 125.897 124.654 1.243 RESID 51 (R): HA 3.789 3.789 4.113 -0.324 RESID 51 (R): C 175.681 175.681 176.219 -0.538 RESID 51 (R): CA 58.162 58.162 58.583 -0.421 RESID 51 (R): CB 29.944 29.944 29.863 0.081 RESID 51 (R): H 8.984 8.984 8.658 0.326 RESID 52 (E): N 116.733 116.733 118.510 -1.777 RESID 52 (E): HA 4.368 4.368 4.194 0.174 RESID 52 (E): C 178.049 178.049 177.571 0.478 RESID 52 (E): CA 58.048 58.048 58.183 -0.135 RESID 52 (E): CB 30.716 30.716 29.305 1.411 RESID 52 (E): H 8.541 8.541 8.492 0.049 RESID 53 (T): N 106.556 106.556 108.105 -1.549 RESID 53 (T): HA 4.424 4.424 4.566 -0.142 RESID 53 (T): C 176.352 176.352 175.281 1.071 RESID 53 (T): CA 61.320 61.320 61.337 -0.017 RESID 53 (T): CB 71.220 71.220 70.155 1.065 RESID 53 (T): H 8.085 8.085 7.557 0.528 RESID 54 (G): N 111.843 111.843 111.163 0.680 RESID 54 (G): C 172.690 172.690 174.335 -1.645 RESID 54 (G): CA 45.417 45.417 46.239 -0.822 RESID 54 (G): H 8.330 8.330 7.863 0.467 RESID 55 (S): N 113.844 113.844 114.204 -0.360 RESID 55 (S): HA 4.279 4.279 4.682 -0.403 RESID 55 (S): C 174.127 174.127 173.064 1.063 RESID 55 (S): CA 59.229 59.229 57.814 1.415 RESID 55 (S): CB 63.939 63.939 65.812 -1.873 RESID 55 (S): H 7.653 7.653 7.546 0.107 RESID 56 (I): N 125.286 125.286 120.673 4.613 RESID 56 (I): HA 5.082 5.082 4.707 0.374 RESID 56 (I): C 175.346 175.346 174.431 0.915 RESID 56 (I): CA 59.967 59.967 60.441 -0.475 RESID 56 (I): CB 40.165 40.165 42.122 -1.957 RESID 56 (I): H 8.478 8.478 8.407 0.071 RESID 57 (R): N 126.332 126.332 127.979 -1.647 RESID 57 (R): HA 4.740 4.740 4.634 0.106 RESID 57 (R): C 173.921 173.921 173.694 0.227 RESID 57 (R): CA 54.311 54.311 53.843 0.468 RESID 57 (R): CB 35.805 35.805 33.256 2.549 RESID 57 (R): H 8.590 8.590 8.517 0.073 RESID 58 (V): N 120.987 120.987 123.117 -2.130 RESID 58 (V): HA 4.334 4.334 4.028 0.306 RESID 58 (V): C 174.204 174.204 174.045 0.159 RESID 58 (V): CA 60.861 60.861 61.402 -0.541 RESID 58 (V): CB 33.383 33.383 32.289 1.094 RESID 58 (V): H 8.585 8.585 8.220 0.365 RESID 59 (F): N 124.913 124.913 126.383 -1.470 RESID 59 (F): HA 5.046 5.046 5.393 -0.347 RESID 59 (F): C 174.446 174.446 174.369 0.077 RESID 59 (F): CA 56.695 56.695 55.117 1.578 RESID 59 (F): CB 42.779 42.779 43.227 -0.448 RESID 59 (F): H 8.920 8.920 8.595 0.325 RESID 60 (A): N 124.035 124.035 123.522 0.513 RESID 60 (A): HA 5.102 5.102 4.785 0.317 RESID 60 (A): C 176.017 176.017 176.430 -0.413 RESID 60 (A): CA 50.083 50.083 50.598 -0.515 RESID 60 (A): CB 22.400 22.400 20.402 1.998 RESID 60 (A): H 9.457 9.457 8.718 0.739 RESID 61 (R): N 121.530 121.530 125.857 -4.327 RESID 61 (R): HA 4.958 4.958 4.852 0.106 RESID 61 (R): C 176.737 176.737 175.686 1.051 RESID 61 (R): CA 55.375 55.375 55.922 -0.547 RESID 61 (R): CB 31.230 31.230 30.772 0.458 RESID 61 (R): H 8.447 8.447 8.737 -0.290 RESID 62 (K): N 124.784 124.784 126.489 -1.705 RESID 62 (K): HA 4.709 4.709 4.454 0.255 RESID 62 (K): C 173.899 173.899 174.868 -0.969 RESID 62 (K): CA 54.812 54.812 55.028 -0.216 RESID 62 (K): CB 37.147 37.147 35.112 2.035 RESID 62 (K): H 9.137 9.137 8.470 0.667 RESID 63 (D): N 122.552 122.552 124.572 -2.020 RESID 63 (D): HA 4.877 4.877 4.674 0.203 RESID 63 (D): C 175.560 175.560 176.365 -0.805 RESID 63 (D): CA 54.576 54.576 54.681 -0.105 RESID 63 (D): CB 42.841 42.841 41.314 1.527 RESID 63 (D): H 8.334 8.334 8.648 -0.314 RESID 64 (V): N 123.109 123.109 127.230 -4.121 RESID 64 (V): HA 4.557 4.557 4.509 0.048 RESID 64 (V): C 177.260 177.260 175.612 1.648 RESID 64 (V): CA 62.268 62.268 63.544 -1.276 RESID 64 (V): CB 30.348 30.348 31.345 -0.997 RESID 64 (V): H 8.693 8.693 8.188 0.505 RESID 65 (V): N 122.320 122.320 124.191 -1.871 RESID 65 (V): HA 4.939 4.939 4.669 0.270 RESID 65 (V): C 174.754 174.754 174.991 -0.237 RESID 65 (V): CA 59.173 59.173 59.941 -0.768 RESID 65 (V): CB 36.289 36.289 35.508 0.781 RESID 65 (V): H 8.656 8.656 8.550 0.106 RESID 66 (D): N 119.805 119.805 120.957 -1.152 RESID 66 (D): HA 4.499 4.499 4.443 0.056 RESID 66 (D): C 176.565 176.565 176.049 0.516 RESID 66 (D): CA 57.236 57.236 56.515 0.721 RESID 66 (D): CB 41.662 41.662 41.231 0.430 RESID 66 (D): H 8.628 8.628 8.750 -0.122 RESID 67 (E): N 117.604 117.604 118.044 -0.440 RESID 67 (E): HA 4.350 4.350 4.448 -0.098 RESID 67 (E): C 173.736 173.736 175.322 -1.586 RESID 67 (E): CA 55.203 55.203 54.664 0.539 RESID 67 (E): CB 32.240 32.240 32.245 -0.004 RESID 67 (E): H 7.525 7.525 8.019 -0.494 RESID 68 (V): N 125.774 125.774 122.873 2.901 RESID 68 (V): HA 3.578 3.578 3.868 -0.290 RESID 68 (V): C 175.885 175.885 175.477 0.408 RESID 68 (V): CA 63.397 63.397 64.188 -0.791 RESID 68 (V): CB 32.452 32.452 31.386 1.066 RESID 68 (V): H 8.573 8.573 8.453 0.120 RESID 69 (Y): N 129.859 129.859 126.422 3.437 RESID 69 (Y): HA 4.642 4.642 4.630 0.012 RESID 69 (Y): C 176.100 176.100 175.509 0.591 RESID 69 (Y): CA 59.092 59.092 59.065 0.027 RESID 69 (Y): CB 39.830 39.830 40.574 -0.744 RESID 69 (Y): H 9.801 9.801 8.971 0.830 RESID 70 (D): N 120.204 120.204 120.726 -0.522 RESID 70 (D): HA 4.772 4.772 4.950 -0.178 RESID 70 (D): C 176.622 176.622 175.943 0.679 RESID 70 (D): CA 52.885 52.885 53.688 -0.803 RESID 70 (D): CB 41.878 41.878 41.055 0.823 RESID 70 (D): H 8.348 8.348 8.151 0.197 RESID 71 (Q): N 125.440 125.440 124.149 1.291 RESID 71 (Q): HA 4.315 4.315 3.985 0.330 RESID 71 (Q): C 175.819 175.819 176.593 -0.774 RESID 71 (Q): CA 57.914 57.914 58.714 -0.800 RESID 71 (Q): CB 28.307 28.307 28.802 -0.495 RESID 71 (Q): H 9.097 9.097 8.707 0.390 RESID 72 (R): N 116.306 116.306 115.449 0.857 RESID 72 (R): HA 4.252 4.252 4.143 0.109 RESID 72 (R): C 178.087 178.087 175.973 2.114 RESID 72 (R): CA 58.532 58.532 57.122 1.410 RESID 72 (R): CB 30.143 30.143 30.793 -0.650 RESID 72 (R): H 8.534 8.534 8.193 0.341 RESID 73 (L): N 116.734 116.734 114.501 2.233 RESID 73 (L): HA 4.621 4.621 4.647 -0.026 RESID 73 (L): C 175.946 175.946 174.989 0.957 RESID 73 (L): CA 55.250 55.250 55.259 -0.009 RESID 73 (L): CB 46.960 46.960 44.351 2.609 RESID 73 (L): H 7.460 7.460 7.440 0.020 RESID 74 (E): N 118.787 118.787 122.054 -3.267 RESID 74 (E): HA 5.403 5.403 4.663 0.740 RESID 74 (E): C 173.709 173.709 174.025 -0.316 RESID 74 (E): CA 54.914 54.914 56.161 -1.247 RESID 74 (E): CB 35.053 35.053 33.593 1.460 RESID 74 (E): H 7.752 7.752 7.977 -0.225 RESID 75 (I): N 119.803 119.803 121.366 -1.563 RESID 75 (I): HA 4.507 4.507 4.619 -0.112 RESID 75 (I): C 172.126 172.126 173.527 -1.401 RESID 75 (I): CA 58.664 58.664 59.658 -0.994 RESID 75 (I): CB 42.560 42.560 41.794 0.766 RESID 75 (I): H 8.975 8.975 8.626 0.349 RESID 76 (S): N 123.236 123.236 124.239 -1.003 RESID 76 (S): HA 4.505 4.505 4.902 -0.397 RESID 76 (S): C 176.145 176.145 175.805 0.340 RESID 76 (S): CA 58.108 58.108 57.652 0.456 RESID 76 (S): CB 65.000 65.000 64.130 0.869 RESID 76 (S): H 8.810 8.810 8.516 0.294 RESID 77 (I): N 120.629 120.629 125.025 -4.396 RESID 77 (I): HA 3.935 3.935 3.708 0.227 RESID 77 (I): C 175.806 175.806 177.085 -1.279 RESID 77 (I): CA 61.928 61.928 63.453 -1.525 RESID 77 (I): CB 38.031 38.031 38.089 -0.058 RESID 77 (I): H 8.321 8.321 8.427 -0.106 RESID 78 (E): N 121.032 121.032 117.869 3.163 RESID 78 (E): HA 4.082 4.082 3.979 0.103 RESID 78 (E): C 179.829 179.829 178.562 1.267 RESID 78 (E): CA 60.180 60.180 59.321 0.859 RESID 78 (E): CB 28.988 28.988 29.008 -0.020 RESID 78 (E): H 8.222 8.222 8.300 -0.078 RESID 79 (E): N 120.710 120.710 120.483 0.227 RESID 79 (E): HA 4.012 4.012 4.063 -0.051 RESID 79 (E): C 180.339 180.339 178.560 1.779 RESID 79 (E): CA 59.332 59.332 58.881 0.451 RESID 79 (E): CB 29.317 29.317 29.340 -0.024 RESID 79 (E): H 7.908 7.908 7.838 0.070 RESID 80 (A): N 122.879 122.879 120.312 2.567 RESID 80 (A): HA 3.966 3.966 4.261 -0.295 RESID 80 (A): C 179.833 179.833 180.014 -0.181 RESID 80 (A): CA 55.881 55.881 54.867 1.014 RESID 80 (A): CB 18.870 18.870 18.418 0.452 RESID 80 (A): H 9.132 9.132 8.017 1.115 RESID 81 (Q): N 115.829 115.829 116.925 -1.096 RESID 81 (Q): HA 4.749 4.749 4.383 0.366 RESID 81 (Q): C 178.126 178.126 177.743 0.383 RESID 81 (Q): CA 57.682 57.682 57.907 -0.225 RESID 81 (Q): CB 27.307 27.307 28.715 -1.409 RESID 81 (Q): H 8.709 8.709 7.786 0.923 RESID 82 (G): N 105.531 105.531 106.727 -1.196 RESID 82 (G): C 174.917 174.917 174.928 -0.011 RESID 82 (G): CA 45.915 45.915 46.413 -0.498 RESID 82 (G): H 7.479 7.479 7.738 -0.259 RESID 83 (I): N 122.828 122.828 114.139 8.689 RESID 83 (I): HA 3.970 3.970 4.384 -0.414 RESID 83 (I): C 177.209 177.209 175.705 1.504 RESID 83 (I): CA 64.305 64.305 61.378 2.927 RESID 83 (I): CB 38.452 38.452 40.265 -1.813 RESID 83 (I): H 7.634 7.634 7.356 0.278 RESID 84 (H): N 118.927 118.927 120.024 -1.097 RESID 84 (H): HA 4.713 4.713 4.900 -0.187 RESID 84 (H): CA 55.487 55.487 54.633 0.854 RESID 84 (H): CB 33.506 33.506 32.122 1.384 RESID 84 (H): H 8.155 8.155 8.233 -0.078 RESID 85 (P): HA 4.456 4.456 4.639 -0.183 RESID 85 (P): C 177.357 177.357 177.275 0.082 RESID 85 (P): CA 64.475 64.475 64.105 0.370 RESID 85 (P): CB 32.489 32.489 32.133 0.356 RESID 86 (E): N 116.314 116.314 117.675 -1.361 RESID 86 (E): HA 4.286 4.286 4.111 0.175 RESID 86 (E): C 177.624 177.624 177.382 0.242 RESID 86 (E): CA 56.619 56.619 57.315 -0.696 RESID 86 (E): CB 29.389 29.389 29.688 -0.299 RESID 86 (E): H 8.938 8.938 7.729 1.209 RESID 87 (Y): N 119.773 119.773 119.952 -0.179 RESID 87 (Y): HA 4.744 4.744 4.211 0.533 RESID 87 (Y): C 174.533 174.533 176.090 -1.557 RESID 87 (Y): CA 59.117 59.117 59.666 -0.549 RESID 87 (Y): CB 38.859 38.859 38.717 0.142 RESID 87 (Y): H 7.447 7.447 7.349 0.098 RESID 88 (M): N 118.298 118.298 117.143 1.155 RESID 88 (M): HA 4.770 4.770 4.672 0.098 RESID 88 (M): C 175.638 175.638 173.878 1.760 RESID 88 (M): CA 53.133 53.133 54.512 -1.379 RESID 88 (M): CB 37.102 37.102 35.588 1.514 RESID 88 (M): H 9.023 9.023 8.327 0.696 RESID 89 (V): N 120.157 120.157 123.967 -3.810 RESID 89 (V): HA 3.330 3.330 3.783 -0.453 RESID 89 (V): C 177.432 177.432 177.310 0.122 RESID 89 (V): CA 65.675 65.675 63.422 2.253 RESID 89 (V): CB 31.321 31.321 30.163 1.157 RESID 89 (V): H 8.313 8.313 8.598 -0.285 RESID 90 (G): N 116.935 116.935 116.343 0.592 RESID 90 (G): C 175.196 175.196 174.324 0.872 RESID 90 (G): CA 44.685 44.685 44.838 -0.153 RESID 90 (G): H 8.551 8.551 9.036 -0.485 RESID 91 (D): N 121.616 121.616 121.918 -0.302 RESID 91 (D): HA 4.790 4.790 4.893 -0.103 RESID 91 (D): C 174.431 174.431 175.150 -0.719 RESID 91 (D): CA 55.011 55.011 54.560 0.451 RESID 91 (D): CB 42.079 42.079 42.541 -0.462 RESID 91 (D): H 8.073 8.073 8.139 -0.066 RESID 92 (V): N 118.919 118.919 114.109 4.810 RESID 92 (V): HA 4.709 4.709 5.073 -0.364 RESID 92 (V): C 175.602 175.602 174.307 1.295 RESID 92 (V): CA 61.527 61.527 59.871 1.656 RESID 92 (V): CB 34.110 34.110 35.644 -1.534 RESID 92 (V): H 8.216 8.216 8.100 0.116 RESID 93 (V): N 123.922 123.922 123.005 0.917 RESID 93 (V): HA 4.231 4.231 4.259 -0.028 RESID 93 (V): C 174.105 174.105 174.101 0.004 RESID 93 (V): CA 59.644 59.644 59.229 0.415 RESID 93 (V): CB 34.661 34.661 34.532 0.129 RESID 93 (V): H 8.812 8.812 8.078 0.734 RESID 94 (E): N 123.605 123.605 127.769 -4.164 RESID 94 (E): HA 5.347 5.347 5.181 0.166 RESID 94 (E): C 175.708 175.708 175.447 0.261 RESID 94 (E): CA 54.979 54.979 54.979 0.000 RESID 94 (E): CB 31.612 31.612 32.103 -0.491 RESID 94 (E): H 8.312 8.312 8.369 -0.057 RESID 95 (I): N 123.581 123.581 123.616 -0.035 RESID 95 (I): HA 4.601 4.601 4.483 0.118 RESID 95 (I): C 175.081 175.081 175.167 -0.086 RESID 95 (I): CA 58.601 58.601 59.593 -0.992 RESID 95 (I): CB 41.727 41.727 42.184 -0.457 RESID 95 (I): H 9.045 9.045 8.195 0.850 RESID 96 (E): N 128.094 128.094 128.019 0.075 RESID 96 (E): HA 4.098 4.098 4.344 -0.246 RESID 96 (E): C 176.845 176.845 175.721 1.124 RESID 96 (E): CA 57.853 57.853 58.083 -0.230 RESID 96 (E): CB 28.323 28.323 29.142 -0.819 RESID 96 (E): H 9.256 9.256 8.942 0.314 RESID 97 (V): N 118.446 118.446 123.786 -5.340 RESID 97 (V): HA 4.568 4.568 4.209 0.359 RESID 97 (V): C 175.051 175.051 174.912 0.139 RESID 97 (V): CA 59.796 59.796 61.301 -1.505 RESID 97 (V): CB 32.399 32.399 32.949 -0.550 RESID 97 (V): H 8.609 8.609 8.955 -0.346 RESID 98 (T): N 119.118 119.118 118.278 0.840 RESID 98 (T): HA 3.320 3.320 4.021 -0.701 RESID 98 (T): CA 61.628 61.628 59.202 2.426 RESID 98 (T): CB 70.031 70.031 69.311 0.720 RESID 98 (T): H 7.396 7.396 7.537 -0.141 RESID 99 (P): HA 4.458 4.458 4.627 -0.169 RESID 99 (P): CA 62.348 62.348 62.412 -0.064 RESID 99 (P): CB 33.182 33.182 32.596 0.586 RESID 100 (K): HA 4.126 4.126 4.215 -0.089 RESID 100 (K): CA 58.773 58.773 57.837 0.936 RESID 100 (K): CB 32.195 32.195 32.151 0.044 RESID 101 (D): HA 4.924 4.924 4.797 0.127 RESID 101 (D): C 176.884 176.884 176.568 0.316 RESID 101 (D): CA 54.134 54.134 54.014 0.120 RESID 101 (D): CB 40.272 40.272 40.648 -0.376 RESID 102 (F): N 118.703 118.703 121.819 -3.116 RESID 102 (F): HA 4.295 4.295 4.222 0.073 RESID 102 (F): C 176.477 176.477 177.051 -0.574 RESID 102 (F): CA 60.748 60.748 60.257 0.491 RESID 102 (F): CB 39.667 39.667 39.125 0.542 RESID 102 (F): H 7.862 7.862 7.723 0.139 RESID 103 (G): CA 47.430 47.430 47.318 0.112 RESID 104 (R): N 121.819 121.819 121.800 0.019 RESID 104 (R): HA 4.176 4.176 4.210 -0.034 RESID 104 (R): C 178.912 178.912 178.401 0.511 RESID 104 (R): CA 59.235 59.235 57.548 1.687 RESID 104 (R): CB 30.000 30.000 30.117 -0.117 RESID 104 (R): H 7.809 7.809 7.497 0.312 RESID 105 (I): N 120.331 120.331 120.438 -0.107 RESID 105 (I): HA 3.836 3.836 3.508 0.328 RESID 105 (I): C 179.206 179.206 177.365 1.841 RESID 105 (I): CA 63.025 63.025 65.233 -2.208 RESID 105 (I): CB 38.127 38.127 37.617 0.510 RESID 105 (I): H 7.203 7.203 7.467 -0.264 RESID 106 (A): N 124.867 124.867 121.007 3.860 RESID 106 (A): HA 3.665 3.665 3.568 0.097 RESID 106 (A): C 178.590 178.590 178.968 -0.378 RESID 106 (A): CA 54.842 54.842 55.019 -0.177 RESID 106 (A): CB 18.659 18.659 17.802 0.857 RESID 106 (A): H 8.813 8.813 8.257 0.556 RESID 107 (A): N 119.597 119.597 120.908 -1.311 RESID 107 (A): HA 4.014 4.014 4.013 0.001 RESID 107 (A): C 180.214 180.214 179.577 0.637 RESID 107 (A): CA 55.454 55.454 54.727 0.727 RESID 107 (A): CB 18.260 18.260 18.211 0.049 RESID 107 (A): H 8.012 8.012 7.523 0.489 RESID 108 (Q): N 116.896 116.896 118.749 -1.853 RESID 108 (Q): HA 4.054 4.054 4.023 0.031 RESID 108 (Q): C 178.784 178.784 178.497 0.287 RESID 108 (Q): CA 58.705 58.705 58.956 -0.251 RESID 108 (Q): CB 28.647 28.647 28.840 -0.193 RESID 108 (Q): H 7.498 7.498 8.115 -0.617 RESID 109 (T): N 117.495 117.495 116.276 1.219 RESID 109 (T): HA 3.917 3.917 4.091 -0.174 RESID 109 (T): C 175.732 175.732 176.155 -0.423 RESID 109 (T): CA 66.989 66.989 65.450 1.539 RESID 109 (T): CB 68.766 68.766 68.883 -0.117 RESID 109 (T): H 8.203 8.203 8.354 -0.151 RESID 110 (A): N 122.308 122.308 124.234 -1.926 RESID 110 (A): HA 3.854 3.854 4.049 -0.195 RESID 110 (A): C 178.380 178.380 178.812 -0.432 RESID 110 (A): CA 55.903 55.903 54.907 0.996 RESID 110 (A): CB 18.524 18.524 18.450 0.074 RESID 110 (A): H 8.668 8.668 8.184 0.484 RESID 111 (K): N 115.552 115.552 118.224 -2.672 RESID 111 (K): HA 3.923 3.923 3.989 -0.066 RESID 111 (K): C 179.111 179.111 178.535 0.576 RESID 111 (K): CA 59.825 59.825 59.009 0.816 RESID 111 (K): CB 32.251 32.251 31.793 0.458 RESID 111 (K): H 7.642 7.642 8.357 -0.715 RESID 112 (Q): N 120.178 120.178 119.500 0.678 RESID 112 (Q): HA 4.060 4.060 4.130 -0.070 RESID 112 (Q): C 178.355 178.355 178.128 0.227 RESID 112 (Q): CA 59.240 59.240 58.350 0.890 RESID 112 (Q): CB 28.250 28.250 27.872 0.378 RESID 112 (Q): H 7.798 7.798 7.667 0.131 RESID 113 (V): N 119.799 119.799 120.086 -0.287 RESID 113 (V): HA 3.705 3.705 4.148 -0.443 RESID 113 (V): C 178.303 178.303 178.198 0.105 RESID 113 (V): CA 66.277 66.277 66.385 -0.108 RESID 113 (V): CB 31.954 31.954 32.065 -0.111 RESID 113 (V): H 8.105 8.105 7.314 0.791 RESID 114 (V): N 118.265 118.265 117.461 0.804 RESID 114 (V): HA 3.392 3.392 3.641 -0.249 RESID 114 (V): C 177.360 177.360 177.709 -0.349 RESID 114 (V): CA 67.832 67.832 66.219 1.613 RESID 114 (V): CB 31.801 31.801 30.482 1.319 RESID 114 (V): H 8.180 8.180 7.683 0.497 RESID 115 (T): N 113.460 113.460 115.492 -2.032 RESID 115 (T): HA 3.856 3.856 3.880 -0.024 RESID 115 (T): C 176.529 176.529 176.911 -0.382 RESID 115 (T): CA 66.706 66.706 66.830 -0.124 RESID 115 (T): CB 69.008 69.008 68.215 0.793 RESID 115 (T): H 8.143 8.143 7.990 0.153 RESID 116 (Q): N 120.129 120.129 119.924 0.205 RESID 116 (Q): HA 4.054 4.054 3.954 0.100 RESID 116 (Q): C 178.100 178.100 178.178 -0.078 RESID 116 (Q): CA 58.950 58.950 59.365 -0.415 RESID 116 (Q): CB 28.244 28.244 28.489 -0.245 RESID 116 (Q): H 7.936 7.936 7.608 0.328 RESID 117 (R): N 117.838 117.838 119.638 -1.800 RESID 117 (R): HA 4.174 4.174 4.051 0.123 RESID 117 (R): C 179.138 179.138 178.855 0.283 RESID 117 (R): CA 57.461 57.461 58.165 -0.704 RESID 117 (R): CB 29.548 29.548 29.153 0.395 RESID 117 (R): H 8.240 8.240 7.762 0.478 RESID 118 (V): N 120.278 120.278 118.624 1.654 RESID 118 (V): HA 3.709 3.709 3.665 0.044 RESID 118 (V): C 177.597 177.597 177.893 -0.296 RESID 118 (V): CA 66.246 66.246 66.922 -0.676 RESID 118 (V): CB 31.785 31.785 31.229 0.556 RESID 118 (V): H 8.480 8.480 8.272 0.208 RESID 119 (R): N 120.197 120.197 119.541 0.656 RESID 119 (R): HA 4.173 4.173 4.230 -0.057 RESID 119 (R): C 178.864 178.864 178.898 -0.034 RESID 119 (R): CA 58.772 58.772 59.279 -0.507 RESID 119 (R): CB 29.873 29.873 29.993 -0.120 RESID 119 (R): H 7.899 7.899 7.498 0.401 RESID 120 (E): N 118.768 118.768 119.374 -0.606 RESID 120 (E): HA 4.110 4.110 3.993 0.117 RESID 120 (E): C 177.823 177.823 178.887 -1.064 RESID 120 (E): CA 58.223 58.223 59.057 -0.834 RESID 120 (E): CB 29.854 29.854 28.963 0.891 RESID 120 (E): H 8.084 8.084 8.020 0.064 RESID 121 (A): N 121.984 121.984 121.848 0.136 RESID 121 (A): HA 4.296 4.296 4.005 0.291 RESID 121 (A): C 178.586 178.586 180.028 -1.442 RESID 121 (A): CA 53.475 53.475 55.252 -1.777 RESID 121 (A): CB 18.856 18.856 18.338 0.518 RESID 121 (A): H 7.810 7.810 8.462 -0.652 RESID 122 (E): N 118.229 118.229 117.160 1.069 RESID 122 (E): HA 4.241 4.241 4.327 -0.086 RESID 122 (E): C 176.839 176.839 178.496 -1.657 RESID 122 (E): CA 57.118 57.118 58.248 -1.130 RESID 122 (E): CB 30.018 30.018 29.387 0.631 RESID 122 (E): H 7.938 7.938 7.782 0.156 RESID 123 (R): N 120.601 120.601 119.309 1.292 RESID 123 (R): HA 4.348 4.348 4.267 0.081 RESID 123 (R): C 176.071 176.071 176.630 -0.559 RESID 123 (R): CA 56.510 56.510 56.715 -0.205 RESID 123 (R): CB 30.765 30.765 31.350 -0.585 RESID 123 (R): H 7.977 7.977 8.118 -0.141 N HA C CA CB H RESID 5 (L): 4.328 0.125 0.047 0.372 0.341 0.021 RESID 6 (L): -2.281 0.061 1.053 0.436 -0.652 0.285 RESID 7 (D): 2.777 0.085 0.739 0.214 -0.858 0.604 RESID 8 (A): -0.134 0.113 1.097 -0.049 -0.661 0.115 RESID 9 (L): -0.670 0.257 0.112 -0.457 -0.485 0.463 RESID 10 (T): 3.224 0.526 -0.603 1.707 -1.755 0.873 RESID 11 (I): 0.492 0.069 0.038 -0.309 0.180 -0.090 RESID 12 (L): 2.209 0.019 0.042 0.786 1.365 0.344 RESID 13 (E): 1.716 0.186 1.410 0.863 1.206 0.245 RESID 14 (K): 0.339 0.036 ----- 1.723 0.285 0.467 RESID 15 (E): ----- -0.653 ----- 0.935 1.094 ----- RESID 16 (K): ----- 0.352 ----- -1.715 1.245 ----- RESID 17 (G): ----- ----- ----- 1.353 ----- ----- RESID 18 (I): -7.469 -0.173 -0.008 0.298 0.684 0.698 RESID 19 (S): -2.528 -0.256 ----- 0.464 -0.414 -0.309 RESID 20 (K): -1.772 0.095 0.577 0.427 0.642 0.169 RESID 21 (E): -2.062 -0.125 0.323 0.951 0.551 -0.133 RESID 22 (I): -0.399 -0.022 1.721 -0.333 -0.731 -0.040 RESID 23 (I): -0.119 0.015 -0.083 0.662 -0.310 0.287 RESID 24 (I): 2.285 -0.140 -0.119 0.502 -0.006 1.025 RESID 25 (E): 0.914 0.114 0.786 0.750 0.392 0.243 RESID 26 (A): -0.446 0.233 1.506 -0.044 -0.381 -0.038 RESID 27 (I): 3.103 -0.029 -0.494 0.880 0.213 1.239 RESID 28 (E): 0.602 -0.187 -0.232 1.623 0.268 1.215 RESID 29 (A): -1.884 0.173 1.630 0.286 -0.100 -0.014 RESID 30 (A): 0.218 0.128 1.521 -0.146 0.451 0.903 RESID 31 (L): 0.660 0.236 -0.190 -0.513 1.241 0.691 RESID 32 (I): 3.249 -0.008 0.477 0.549 -0.041 -0.153 RESID 33 (S): -1.278 0.123 0.380 0.117 -0.573 -0.356 RESID 34 (A): -1.766 0.029 1.814 0.508 -0.139 0.522 RESID 35 (Y): 1.262 -0.072 0.793 2.697 -1.248 0.883 RESID 36 (K): 1.297 -0.044 -0.151 0.950 0.147 0.535 RESID 37 (R): -1.065 -0.004 -0.408 0.014 0.965 0.596 RESID 38 (N): -3.895 0.220 -1.380 -0.595 2.815 0.023 RESID 39 (F): -0.979 -0.242 ----- 3.047 1.189 0.568 RESID 40 (N): ----- -0.539 ----- 3.814 ----- ----- RESID 41 (Q): ----- -0.226 -0.428 0.967 0.666 ----- RESID 42 (A): -0.585 0.168 -0.406 -0.365 1.190 -0.256 RESID 43 (Q): 1.301 -0.127 1.077 1.749 -0.290 -0.097 RESID 44 (N): -1.175 0.317 0.363 -0.532 -0.812 0.495 RESID 45 (V): -1.517 1.145 1.100 -2.660 0.755 -0.373 RESID 46 (R): -3.810 -0.244 -0.758 1.054 1.917 -0.162 RESID 47 (V): -2.473 0.292 -2.074 -0.704 0.732 -0.078 RESID 48 (D): 1.728 0.037 -0.547 -0.205 1.278 0.570 RESID 49 (L): 4.554 0.181 -1.137 -0.012 -1.033 0.591 RESID 50 (N): 1.742 -0.415 1.286 1.668 0.885 -0.379 RESID 51 (R): 1.243 -0.324 -0.538 -0.421 0.081 0.326 RESID 52 (E): -1.777 0.174 0.478 -0.135 1.411 0.049 RESID 53 (T): -1.549 -0.142 1.071 -0.017 1.065 0.528 RESID 54 (G): 0.680 ----- -1.645 -0.822 ----- 0.467 RESID 55 (S): -0.360 -0.403 1.063 1.415 -1.873 0.107 RESID 56 (I): 4.613 0.374 0.915 -0.475 -1.957 0.071 RESID 57 (R): -1.647 0.106 0.227 0.468 2.549 0.073 RESID 58 (V): -2.130 0.306 0.159 -0.541 1.094 0.365 RESID 59 (F): -1.470 -0.347 0.077 1.578 -0.448 0.325 RESID 60 (A): 0.513 0.317 -0.413 -0.515 1.998 0.739 RESID 61 (R): -4.327 0.106 1.051 -0.547 0.458 -0.290 RESID 62 (K): -1.705 0.255 -0.969 -0.216 2.035 0.667 RESID 63 (D): -2.020 0.203 -0.805 -0.105 1.527 -0.314 RESID 64 (V): -4.121 0.048 1.648 -1.276 -0.997 0.505 RESID 65 (V): -1.871 0.270 -0.237 -0.768 0.781 0.106 RESID 66 (D): -1.152 0.056 0.516 0.721 0.430 -0.122 RESID 67 (E): -0.440 -0.098 -1.586 0.539 -0.004 -0.494 RESID 68 (V): 2.901 -0.290 0.408 -0.791 1.066 0.120 RESID 69 (Y): 3.437 0.012 0.591 0.027 -0.744 0.830 RESID 70 (D): -0.522 -0.178 0.679 -0.803 0.823 0.197 RESID 71 (Q): 1.291 0.330 -0.774 -0.800 -0.495 0.390 RESID 72 (R): 0.857 0.109 2.114 1.410 -0.650 0.341 RESID 73 (L): 2.233 -0.026 0.957 -0.009 2.609 0.020 RESID 74 (E): -3.267 0.740 -0.316 -1.247 1.460 -0.225 RESID 75 (I): -1.563 -0.112 -1.401 -0.994 0.766 0.349 RESID 76 (S): -1.003 -0.397 0.340 0.456 0.869 0.294 RESID 77 (I): -4.396 0.227 -1.279 -1.525 -0.058 -0.106 RESID 78 (E): 3.163 0.103 1.267 0.859 -0.020 -0.078 RESID 79 (E): 0.227 -0.051 1.779 0.451 -0.024 0.070 RESID 80 (A): 2.567 -0.295 -0.181 1.014 0.452 1.115 RESID 81 (Q): -1.096 0.366 0.383 -0.225 -1.409 0.923 RESID 82 (G): -1.196 ----- -0.011 -0.498 ----- -0.259 RESID 83 (I): 8.689 -0.414 1.504 2.927 -1.813 0.278 RESID 84 (H): -1.097 -0.187 ----- 0.854 1.384 -0.078 RESID 85 (P): ----- -0.183 0.082 0.370 0.356 ----- RESID 86 (E): -1.361 0.175 0.242 -0.696 -0.299 1.209 RESID 87 (Y): -0.179 0.533 -1.557 -0.549 0.142 0.098 RESID 88 (M): 1.155 0.098 1.760 -1.379 1.514 0.696 RESID 89 (V): -3.810 -0.453 0.122 2.253 1.157 -0.285 RESID 90 (G): 0.592 ----- 0.872 -0.153 ----- -0.485 RESID 91 (D): -0.302 -0.103 -0.719 0.451 -0.462 -0.066 RESID 92 (V): 4.810 -0.364 1.295 1.656 -1.534 0.116 RESID 93 (V): 0.917 -0.028 0.004 0.415 0.129 0.734 RESID 94 (E): -4.164 0.166 0.261 0.000 -0.491 -0.057 RESID 95 (I): -0.035 0.118 -0.086 -0.992 -0.457 0.850 RESID 96 (E): 0.075 -0.246 1.124 -0.230 -0.819 0.314 RESID 97 (V): -5.340 0.359 0.139 -1.505 -0.550 -0.346 RESID 98 (T): 0.840 -0.701 ----- 2.426 0.720 -0.141 RESID 99 (P): ----- -0.169 ----- -0.064 0.586 ----- RESID 100 (K): ----- -0.089 ----- 0.936 0.044 ----- RESID 101 (D): ----- 0.127 0.316 0.120 -0.376 ----- RESID 102 (F): -3.116 0.073 -0.574 0.491 0.542 0.139 RESID 103 (G): ----- ----- ----- 0.112 ----- ----- RESID 104 (R): 0.019 -0.034 0.511 1.687 -0.117 0.312 RESID 105 (I): -0.107 0.328 1.841 -2.208 0.510 -0.264 RESID 106 (A): 3.860 0.097 -0.378 -0.177 0.857 0.556 RESID 107 (A): -1.311 0.001 0.637 0.727 0.049 0.489 RESID 108 (Q): -1.853 0.031 0.287 -0.251 -0.193 -0.617 RESID 109 (T): 1.219 -0.174 -0.423 1.539 -0.117 -0.151 RESID 110 (A): -1.926 -0.195 -0.432 0.996 0.074 0.484 RESID 111 (K): -2.672 -0.066 0.576 0.816 0.458 -0.715 RESID 112 (Q): 0.678 -0.070 0.227 0.890 0.378 0.131 RESID 113 (V): -0.287 -0.443 0.105 -0.108 -0.111 0.791 RESID 114 (V): 0.804 -0.249 -0.349 1.613 1.319 0.497 RESID 115 (T): -2.032 -0.024 -0.382 -0.124 0.793 0.153 RESID 116 (Q): 0.205 0.100 -0.078 -0.415 -0.245 0.328 RESID 117 (R): -1.800 0.123 0.283 -0.704 0.395 0.478 RESID 118 (V): 1.654 0.044 -0.296 -0.676 0.556 0.208 RESID 119 (R): 0.656 -0.057 -0.034 -0.507 -0.120 0.401 RESID 120 (E): -0.606 0.117 -1.064 -0.834 0.891 0.064 RESID 121 (A): 0.136 0.291 -1.442 -1.777 0.518 -0.652 RESID 122 (E): 1.069 -0.086 -1.657 -1.130 0.631 0.156 RESID 123 (R): 1.292 0.081 -0.559 -0.205 -0.585 -0.141 DATA CS_STAT_INFO N RMS: 2.383 ppm Count: 109 Average Difference: 0.161 +/- 2.389 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 125 Average Difference: -0.040 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 108 Average Difference: -0.181 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 120 Average Difference: -0.227 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 114 Average Difference: -0.267 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 109 Average Difference: -0.227 +/- 0.425 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 3.974 0.164 RESID 4 (E): C 179.152 179.152 177.765 1.387 RESID 4 (E): CA 59.566 59.566 58.705 0.861 RESID 4 (E): CB 29.407 29.407 29.481 -0.074 RESID 5 (L): N 121.360 121.360 116.693 4.667 RESID 5 (L): HA 4.195 4.195 4.001 0.194 RESID 5 (L): C 178.179 178.179 178.225 -0.046 RESID 5 (L): CA 57.830 57.830 57.431 0.399 RESID 5 (L): CB 41.630 41.630 41.437 0.193 RESID 5 (L): H 7.877 7.877 7.811 0.066 RESID 6 (L): N 118.058 118.058 119.386 -1.328 RESID 6 (L): HA 3.919 3.919 3.945 -0.026 RESID 6 (L): C 180.274 180.274 179.086 1.188 RESID 6 (L): CA 58.221 58.221 57.617 0.604 RESID 6 (L): CB 40.684 40.684 41.114 -0.430 RESID 6 (L): H 7.685 7.685 7.530 0.155 RESID 7 (D): N 120.662 120.662 118.011 2.651 RESID 7 (D): HA 4.416 4.416 4.395 0.021 RESID 7 (D): C 178.738 178.738 177.912 0.826 RESID 7 (D): CA 57.519 57.519 56.434 1.085 RESID 7 (D): CB 40.167 40.167 40.579 -0.412 RESID 7 (D): H 8.427 8.427 7.607 0.820 RESID 8 (A): N 122.612 122.612 123.227 -0.615 RESID 8 (A): HA 4.146 4.146 3.981 0.165 RESID 8 (A): C 180.787 180.787 179.502 1.285 RESID 8 (A): CA 55.165 55.165 55.224 -0.059 RESID 8 (A): CB 17.711 17.711 18.575 -0.864 RESID 8 (A): H 7.847 7.847 7.944 -0.097 RESID 9 (L): N 116.977 116.977 117.769 -0.792 RESID 9 (L): HA 4.115 4.115 3.865 0.250 RESID 9 (L): C 179.510 179.510 179.451 0.059 RESID 9 (L): CA 57.468 57.468 58.046 -0.578 RESID 9 (L): CB 41.203 41.203 41.567 -0.364 RESID 9 (L): H 8.256 8.256 7.571 0.685 RESID 10 (T): N 118.764 118.764 115.397 3.367 RESID 10 (T): HA 4.487 4.487 3.922 0.565 RESID 10 (T): C 176.567 176.567 177.226 -0.659 RESID 10 (T): CA 68.768 68.768 66.961 1.807 RESID 10 (T): CB 66.961 66.961 68.691 -1.730 RESID 10 (T): H 8.218 8.218 7.416 0.802 RESID 11 (I): N 122.555 122.555 121.064 1.491 RESID 11 (I): HA 3.779 3.779 3.730 0.049 RESID 11 (I): C 177.793 177.793 177.574 0.219 RESID 11 (I): CA 64.695 64.695 64.897 -0.202 RESID 11 (I): CB 37.856 37.856 37.694 0.162 RESID 11 (I): H 7.632 7.632 7.785 -0.153 RESID 12 (L): N 120.469 120.469 118.337 2.132 RESID 12 (L): HA 4.065 4.065 4.079 -0.014 RESID 12 (L): C 179.139 179.139 178.835 0.304 RESID 12 (L): CA 57.944 57.944 57.143 0.801 RESID 12 (L): CB 42.170 42.170 41.056 1.114 RESID 12 (L): H 7.951 7.951 7.640 0.311 RESID 13 (E): N 119.669 119.669 118.070 1.599 RESID 13 (E): HA 4.183 4.183 4.046 0.137 RESID 13 (E): C 179.007 179.007 177.459 1.548 RESID 13 (E): CA 59.703 59.703 58.508 1.195 RESID 13 (E): CB 30.110 30.110 28.781 1.329 RESID 13 (E): H 8.003 8.003 7.807 0.196 RESID 14 (K): N 118.935 118.935 117.332 1.603 RESID 14 (K): HA 4.124 4.124 4.048 0.076 RESID 14 (K): CA 58.847 58.847 58.087 0.760 RESID 14 (K): CB 33.053 33.053 32.717 0.336 RESID 14 (K): H 7.862 7.862 7.471 0.391 RESID 15 (E): HA 3.693 3.693 4.458 -0.765 RESID 15 (E): CA 56.688 56.688 55.389 1.300 RESID 15 (E): CB 32.204 32.204 30.674 1.530 RESID 16 (K): HA 4.678 4.678 4.267 0.411 RESID 16 (K): CA 55.135 55.135 56.161 -1.026 RESID 16 (K): CB 34.049 34.049 33.112 0.937 RESID 17 (G): CA 46.541 46.541 45.715 0.826 RESID 18 (I): N 115.364 115.364 113.785 1.579 RESID 18 (I): HA 4.079 4.079 4.511 -0.432 RESID 18 (I): C 174.751 174.751 173.883 0.868 RESID 18 (I): CA 60.333 60.333 59.092 1.241 RESID 18 (I): CB 39.044 39.044 41.050 -2.006 RESID 18 (I): H 8.203 8.203 7.376 0.827 RESID 19 (S): N 119.891 119.891 117.598 2.293 RESID 19 (S): HA 4.362 4.362 4.958 -0.596 RESID 19 (S): CA 58.476 58.476 57.596 0.880 RESID 19 (S): CB 63.533 63.533 65.050 -1.517 RESID 19 (S): H 8.253 8.253 8.232 0.021 RESID 20 (K): N 124.782 124.782 125.685 -0.903 RESID 20 (K): HA 4.137 4.137 4.036 0.101 RESID 20 (K): C 177.889 177.889 177.582 0.307 RESID 20 (K): CA 59.485 59.485 58.972 0.513 RESID 20 (K): CB 32.711 32.711 32.096 0.615 RESID 20 (K): H 8.918 8.918 8.842 0.076 RESID 21 (E): N 117.831 117.831 118.566 -0.735 RESID 21 (E): HA 3.957 3.957 4.055 -0.098 RESID 21 (E): C 178.822 178.822 178.844 -0.022 RESID 21 (E): CA 59.529 59.529 59.098 0.431 RESID 21 (E): CB 29.237 29.237 29.225 0.012 RESID 21 (E): H 8.361 8.361 8.513 -0.152 RESID 22 (I): N 118.690 118.690 117.866 0.824 RESID 22 (I): HA 3.884 3.884 3.946 -0.062 RESID 22 (I): C 179.247 179.247 177.705 1.542 RESID 22 (I): CA 63.735 63.735 64.120 -0.385 RESID 22 (I): CB 37.415 37.415 38.250 -0.835 RESID 22 (I): H 7.353 7.353 7.640 -0.287 RESID 23 (I): N 120.880 120.880 121.094 -0.214 RESID 23 (I): HA 3.733 3.733 3.703 0.030 RESID 23 (I): C 177.817 177.817 177.863 -0.046 RESID 23 (I): CA 64.172 64.172 63.738 0.434 RESID 23 (I): CB 36.473 36.473 36.797 -0.324 RESID 23 (I): H 7.571 7.571 7.372 0.199 RESID 24 (I): N 121.460 121.460 119.224 2.236 RESID 24 (I): HA 3.486 3.486 3.571 -0.085 RESID 24 (I): C 177.759 177.759 177.996 -0.237 RESID 24 (I): CA 66.641 66.641 66.106 0.535 RESID 24 (I): CB 37.307 37.307 37.411 -0.104 RESID 24 (I): H 8.709 8.709 7.734 0.975 RESID 25 (E): N 119.323 119.323 118.279 1.044 RESID 25 (E): HA 4.177 4.177 4.042 0.135 RESID 25 (E): C 179.348 179.348 178.602 0.746 RESID 25 (E): CA 59.951 59.951 59.017 0.934 RESID 25 (E): CB 29.340 29.340 29.136 0.204 RESID 25 (E): H 8.048 8.048 8.132 -0.084 RESID 26 (A): N 122.390 122.390 123.045 -0.655 RESID 26 (A): HA 4.325 4.325 4.098 0.228 RESID 26 (A): C 181.440 181.440 179.738 1.702 RESID 26 (A): CA 54.935 54.935 54.936 -0.001 RESID 26 (A): CB 17.834 17.834 18.290 -0.456 RESID 26 (A): H 7.768 7.768 7.703 0.065 RESID 27 (I): N 122.342 122.342 119.364 2.978 RESID 27 (I): HA 3.575 3.575 3.596 -0.021 RESID 27 (I): C 177.541 177.541 178.036 -0.495 RESID 27 (I): CA 66.536 66.536 65.722 0.814 RESID 27 (I): CB 37.886 37.886 37.647 0.239 RESID 27 (I): H 8.805 8.805 7.661 1.144 RESID 28 (E): N 120.188 120.188 119.488 0.700 RESID 28 (E): HA 3.687 3.687 3.889 -0.202 RESID 28 (E): C 178.707 178.707 179.032 -0.325 RESID 28 (E): CA 61.458 61.458 59.862 1.596 RESID 28 (E): CB 29.624 29.624 29.356 0.268 RESID 28 (E): H 8.882 8.882 7.768 1.114 RESID 29 (A): N 119.293 119.293 120.872 -1.579 RESID 29 (A): HA 4.214 4.214 4.210 0.004 RESID 29 (A): C 181.200 181.200 179.566 1.634 RESID 29 (A): CA 55.435 55.435 54.737 0.698 RESID 29 (A): CB 18.090 18.090 18.178 -0.088 RESID 29 (A): H 8.065 8.065 7.804 0.261 RESID 30 (A): N 121.729 121.729 122.706 -0.977 RESID 30 (A): HA 4.307 4.307 4.147 0.160 RESID 30 (A): C 181.315 181.315 179.579 1.736 RESID 30 (A): CA 54.594 54.594 54.963 -0.369 RESID 30 (A): CB 18.704 18.704 18.317 0.387 RESID 30 (A): H 8.099 8.099 7.642 0.457 RESID 31 (L): N 120.900 120.900 120.190 0.710 RESID 31 (L): HA 4.347 4.347 4.142 0.205 RESID 31 (L): C 179.137 179.137 179.273 -0.136 RESID 31 (L): CA 57.569 57.569 58.160 -0.591 RESID 31 (L): CB 42.353 42.353 41.035 1.318 RESID 31 (L): H 8.863 8.863 8.483 0.380 RESID 32 (I): N 122.410 122.410 119.081 3.329 RESID 32 (I): HA 3.699 3.699 3.697 0.002 RESID 32 (I): C 178.303 178.303 177.825 0.478 RESID 32 (I): CA 66.066 66.066 65.345 0.721 RESID 32 (I): CB 37.882 37.882 37.907 -0.025 RESID 32 (I): H 8.234 8.234 7.912 0.322 RESID 33 (S): N 114.201 114.201 115.715 -1.514 RESID 33 (S): HA 4.311 4.311 4.129 0.182 RESID 33 (S): C 177.012 177.012 176.693 0.319 RESID 33 (S): CA 61.860 61.860 61.899 -0.039 RESID 33 (S): CB 62.508 62.508 63.156 -0.648 RESID 33 (S): H 7.558 7.558 7.938 -0.380 RESID 34 (A): N 122.893 122.893 124.609 -1.716 RESID 34 (A): HA 4.215 4.215 4.078 0.137 RESID 34 (A): C 180.814 180.814 179.305 1.509 RESID 34 (A): CA 55.283 55.283 54.984 0.299 RESID 34 (A): CB 18.273 18.273 18.234 0.039 RESID 34 (A): H 8.409 8.409 8.178 0.231 RESID 35 (Y): N 120.259 120.259 118.824 1.435 RESID 35 (Y): HA 4.393 4.393 4.325 0.068 RESID 35 (Y): C 177.892 177.892 177.587 0.305 RESID 35 (Y): CA 63.071 63.071 61.017 2.054 RESID 35 (Y): CB 38.021 38.021 38.865 -0.844 RESID 35 (Y): H 8.975 8.975 8.087 0.888 RESID 36 (K): N 120.942 120.942 118.335 2.607 RESID 36 (K): HA 4.032 4.032 4.060 -0.028 RESID 36 (K): C 177.797 177.797 178.011 -0.214 RESID 36 (K): CA 59.900 59.900 59.195 0.705 RESID 36 (K): CB 32.429 32.429 32.250 0.179 RESID 36 (K): H 8.654 8.654 7.999 0.655 RESID 37 (R): N 115.139 115.139 115.894 -0.755 RESID 37 (R): HA 4.101 4.101 4.126 -0.025 RESID 37 (R): C 177.517 177.517 178.007 -0.490 RESID 37 (R): CA 58.276 58.276 57.969 0.307 RESID 37 (R): CB 31.014 31.014 29.909 1.105 RESID 37 (R): H 8.138 8.138 7.757 0.381 RESID 38 (N): N 112.555 112.555 116.540 -3.985 RESID 38 (N): HA 4.540 4.540 4.386 0.154 RESID 38 (N): C 173.994 173.994 175.663 -1.669 RESID 38 (N): CA 54.722 54.722 55.012 -0.290 RESID 38 (N): CB 42.077 42.077 39.359 2.717 RESID 38 (N): H 7.426 7.426 7.490 -0.064 RESID 39 (F): N 116.711 116.711 118.551 -1.840 RESID 39 (F): HA 4.569 4.569 4.717 -0.148 RESID 39 (F): CA 58.913 58.913 55.906 3.007 RESID 39 (F): CB 39.781 39.781 38.919 0.862 RESID 39 (F): H 7.959 7.959 7.296 0.663 RESID 40 (N): HA 4.018 4.018 4.570 -0.552 RESID 40 (N): CA 58.944 58.944 55.060 3.884 RESID 41 (Q): HA 4.298 4.298 4.539 -0.241 RESID 41 (Q): C 175.237 175.237 175.776 -0.539 RESID 41 (Q): CA 57.360 57.360 56.331 1.028 RESID 41 (Q): CB 28.724 28.724 28.115 0.609 RESID 42 (A): N 120.514 120.514 121.719 -1.205 RESID 42 (A): HA 4.622 4.622 4.396 0.226 RESID 42 (A): C 175.922 175.922 176.960 -1.038 RESID 42 (A): CA 51.841 51.841 52.170 -0.329 RESID 42 (A): CB 21.576 21.576 19.836 1.740 RESID 42 (A): H 7.817 7.817 8.130 -0.313 RESID 43 (Q): N 117.594 117.594 114.652 2.942 RESID 43 (Q): HA 4.265 4.265 4.575 -0.310 RESID 43 (Q): C 174.942 174.942 173.524 1.418 RESID 43 (Q): CA 57.047 57.047 55.219 1.828 RESID 43 (Q): CB 30.863 30.863 31.496 -0.633 RESID 43 (Q): H 7.400 7.400 7.526 -0.126 RESID 44 (N): N 120.467 120.467 118.749 1.718 RESID 44 (N): HA 5.005 5.005 4.781 0.224 RESID 44 (N): C 174.365 174.365 174.387 -0.022 RESID 44 (N): CA 52.381 52.381 53.797 -1.416 RESID 44 (N): CB 38.177 38.177 39.504 -1.327 RESID 44 (N): H 9.123 9.123 8.484 0.639 RESID 45 (V): N 115.479 115.479 118.897 -3.418 RESID 45 (V): HA 5.376 5.376 4.421 0.955 RESID 45 (V): C 174.908 174.908 174.050 0.858 RESID 45 (V): CA 59.022 59.022 61.304 -2.282 RESID 45 (V): CB 35.776 35.776 35.354 0.422 RESID 45 (V): H 7.732 7.732 8.226 -0.494 RESID 46 (R): N 121.146 121.146 125.521 -4.375 RESID 46 (R): HA 4.566 4.566 4.778 -0.212 RESID 46 (R): C 173.790 173.790 174.367 -0.577 RESID 46 (R): CA 54.762 54.762 54.386 0.376 RESID 46 (R): CB 33.946 33.946 32.051 1.895 RESID 46 (R): H 8.850 8.850 9.204 -0.354 RESID 47 (V): N 122.339 122.339 124.952 -2.613 RESID 47 (V): HA 4.741 4.741 4.398 0.343 RESID 47 (V): C 173.541 173.541 175.349 -1.808 RESID 47 (V): CA 60.893 60.893 61.863 -0.970 RESID 47 (V): CB 33.563 33.563 33.226 0.337 RESID 47 (V): H 8.444 8.444 8.552 -0.108 RESID 48 (D): N 127.701 127.701 126.649 1.052 RESID 48 (D): HA 4.946 4.946 5.144 -0.198 RESID 48 (D): C 173.744 173.744 174.556 -0.812 RESID 48 (D): CA 52.651 52.651 52.635 0.016 RESID 48 (D): CB 45.225 45.225 43.799 1.426 RESID 48 (D): H 9.068 9.068 8.379 0.689 RESID 49 (L): N 130.945 130.945 125.994 4.951 RESID 49 (L): HA 4.774 4.774 4.624 0.150 RESID 49 (L): C 174.531 174.531 175.723 -1.192 RESID 49 (L): CA 54.337 54.337 54.360 -0.023 RESID 49 (L): CB 43.192 43.192 44.391 -1.199 RESID 49 (L): H 9.369 9.369 8.753 0.616 RESID 50 (N): N 126.268 126.268 122.915 3.353 RESID 50 (N): HA 4.629 4.629 5.050 -0.421 RESID 50 (N): C 176.602 176.602 175.170 1.432 RESID 50 (N): CA 54.048 54.048 52.924 1.124 RESID 50 (N): CB 39.891 39.891 39.800 0.091 RESID 50 (N): H 8.672 8.672 8.777 -0.105 RESID 51 (R): N 125.897 125.897 124.093 1.804 RESID 51 (R): HA 3.789 3.789 4.225 -0.436 RESID 51 (R): C 175.681 175.681 176.235 -0.554 RESID 51 (R): CA 58.162 58.162 58.482 -0.320 RESID 51 (R): CB 29.944 29.944 29.829 0.115 RESID 51 (R): H 8.984 8.984 8.819 0.165 RESID 52 (E): N 116.733 116.733 119.025 -2.292 RESID 52 (E): HA 4.368 4.368 4.167 0.201 RESID 52 (E): C 178.049 178.049 177.484 0.565 RESID 52 (E): CA 58.048 58.048 57.991 0.057 RESID 52 (E): CB 30.716 30.716 29.320 1.396 RESID 52 (E): H 8.541 8.541 8.313 0.228 RESID 53 (T): N 106.556 106.556 112.011 -5.455 RESID 53 (T): HA 4.424 4.424 4.473 -0.049 RESID 53 (T): C 176.352 176.352 174.761 1.591 RESID 53 (T): CA 61.320 61.320 61.410 -0.090 RESID 53 (T): CB 71.220 71.220 69.735 1.485 RESID 53 (T): H 8.085 8.085 7.544 0.541 RESID 54 (G): N 111.843 111.843 110.421 1.422 RESID 54 (G): C 172.690 172.690 174.117 -1.427 RESID 54 (G): CA 45.417 45.417 46.245 -0.828 RESID 54 (G): H 8.330 8.330 7.740 0.590 RESID 55 (S): N 113.844 113.844 113.826 0.018 RESID 55 (S): HA 4.279 4.279 4.685 -0.406 RESID 55 (S): C 174.127 174.127 172.984 1.143 RESID 55 (S): CA 59.229 59.229 57.622 1.607 RESID 55 (S): CB 63.939 63.939 65.074 -1.135 RESID 55 (S): H 7.653 7.653 7.527 0.126 RESID 56 (I): N 125.286 125.286 120.118 5.168 RESID 56 (I): HA 5.082 5.082 4.654 0.428 RESID 56 (I): C 175.346 175.346 174.331 1.015 RESID 56 (I): CA 59.967 59.967 60.371 -0.404 RESID 56 (I): CB 40.165 40.165 42.337 -2.172 RESID 56 (I): H 8.478 8.478 8.444 0.034 RESID 57 (R): N 126.332 126.332 127.037 -0.705 RESID 57 (R): HA 4.740 4.740 4.541 0.199 RESID 57 (R): C 173.921 173.921 173.574 0.347 RESID 57 (R): CA 54.311 54.311 53.738 0.573 RESID 57 (R): CB 35.805 35.805 33.092 2.713 RESID 57 (R): H 8.590 8.590 8.404 0.186 RESID 58 (V): N 120.987 120.987 123.340 -2.353 RESID 58 (V): HA 4.334 4.334 4.141 0.193 RESID 58 (V): C 174.204 174.204 174.340 -0.136 RESID 58 (V): CA 60.861 60.861 60.744 0.117 RESID 58 (V): CB 33.383 33.383 31.620 1.762 RESID 58 (V): H 8.585 8.585 8.225 0.360 RESID 59 (F): N 124.913 124.913 126.378 -1.465 RESID 59 (F): HA 5.046 5.046 5.356 -0.310 RESID 59 (F): C 174.446 174.446 174.285 0.161 RESID 59 (F): CA 56.695 56.695 55.291 1.404 RESID 59 (F): CB 42.779 42.779 43.123 -0.344 RESID 59 (F): H 8.920 8.920 8.640 0.280 RESID 60 (A): N 124.035 124.035 123.895 0.140 RESID 60 (A): HA 5.102 5.102 4.855 0.247 RESID 60 (A): C 176.017 176.017 176.488 -0.471 RESID 60 (A): CA 50.083 50.083 50.695 -0.612 RESID 60 (A): CB 22.400 22.400 20.339 2.061 RESID 60 (A): H 9.457 9.457 8.797 0.660 RESID 61 (R): N 121.530 121.530 125.707 -4.177 RESID 61 (R): HA 4.958 4.958 4.679 0.279 RESID 61 (R): C 176.737 176.737 175.840 0.897 RESID 61 (R): CA 55.375 55.375 56.296 -0.921 RESID 61 (R): CB 31.230 31.230 31.010 0.220 RESID 61 (R): H 8.447 8.447 8.756 -0.309 RESID 62 (K): N 124.784 124.784 126.495 -1.711 RESID 62 (K): HA 4.709 4.709 4.522 0.187 RESID 62 (K): C 173.899 173.899 174.669 -0.770 RESID 62 (K): CA 54.812 54.812 54.893 -0.081 RESID 62 (K): CB 37.147 37.147 35.578 1.569 RESID 62 (K): H 9.137 9.137 8.248 0.889 RESID 63 (D): N 122.552 122.552 123.561 -1.009 RESID 63 (D): HA 4.877 4.877 4.737 0.141 RESID 63 (D): C 175.560 175.560 176.287 -0.727 RESID 63 (D): CA 54.576 54.576 55.080 -0.504 RESID 63 (D): CB 42.841 42.841 41.705 1.136 RESID 63 (D): H 8.334 8.334 8.552 -0.218 RESID 64 (V): N 123.109 123.109 127.329 -4.220 RESID 64 (V): HA 4.557 4.557 4.658 -0.101 RESID 64 (V): C 177.260 177.260 175.117 2.143 RESID 64 (V): CA 62.268 62.268 62.887 -0.619 RESID 64 (V): CB 30.348 30.348 31.607 -1.259 RESID 64 (V): H 8.693 8.693 8.016 0.677 RESID 65 (V): N 122.320 122.320 122.280 0.040 RESID 65 (V): HA 4.939 4.939 4.542 0.397 RESID 65 (V): C 174.754 174.754 175.249 -0.495 RESID 65 (V): CA 59.173 59.173 59.666 -0.493 RESID 65 (V): CB 36.289 36.289 35.632 0.657 RESID 65 (V): H 8.656 8.656 7.807 0.849 RESID 66 (D): N 119.805 119.805 121.679 -1.874 RESID 66 (D): HA 4.499 4.499 4.500 -0.001 RESID 66 (D): C 176.565 176.565 176.117 0.448 RESID 66 (D): CA 57.236 57.236 56.382 0.854 RESID 66 (D): CB 41.662 41.662 41.282 0.380 RESID 66 (D): H 8.628 8.628 8.757 -0.129 RESID 67 (E): N 117.604 117.604 117.915 -0.311 RESID 67 (E): HA 4.350 4.350 4.326 0.024 RESID 67 (E): C 173.736 173.736 174.973 -1.237 RESID 67 (E): CA 55.203 55.203 55.149 0.054 RESID 67 (E): CB 32.240 32.240 32.529 -0.289 RESID 67 (E): H 7.525 7.525 7.815 -0.290 RESID 68 (V): N 125.774 125.774 123.886 1.888 RESID 68 (V): HA 3.578 3.578 4.083 -0.505 RESID 68 (V): C 175.885 175.885 175.764 0.121 RESID 68 (V): CA 63.397 63.397 63.835 -0.438 RESID 68 (V): CB 32.452 32.452 31.401 1.051 RESID 68 (V): H 8.573 8.573 8.447 0.126 RESID 69 (Y): N 129.859 129.859 125.244 4.615 RESID 69 (Y): HA 4.642 4.642 4.562 0.080 RESID 69 (Y): C 176.100 176.100 175.802 0.298 RESID 69 (Y): CA 59.092 59.092 58.404 0.688 RESID 69 (Y): CB 39.830 39.830 40.322 -0.492 RESID 69 (Y): H 9.801 9.801 8.358 1.443 RESID 70 (D): N 120.204 120.204 120.380 -0.176 RESID 70 (D): HA 4.772 4.772 4.938 -0.166 RESID 70 (D): C 176.622 176.622 176.537 0.085 RESID 70 (D): CA 52.885 52.885 53.326 -0.441 RESID 70 (D): CB 41.878 41.878 40.517 1.361 RESID 70 (D): H 8.348 8.348 8.157 0.191 RESID 71 (Q): N 125.440 125.440 123.313 2.127 RESID 71 (Q): HA 4.315 4.315 3.848 0.467 RESID 71 (Q): C 175.819 175.819 176.939 -1.120 RESID 71 (Q): CA 57.914 57.914 58.687 -0.773 RESID 71 (Q): CB 28.307 28.307 28.460 -0.153 RESID 71 (Q): H 9.097 9.097 8.670 0.427 RESID 72 (R): N 116.306 116.306 116.851 -0.545 RESID 72 (R): HA 4.252 4.252 4.095 0.157 RESID 72 (R): C 178.087 178.087 175.627 2.460 RESID 72 (R): CA 58.532 58.532 57.483 1.049 RESID 72 (R): CB 30.143 30.143 30.369 -0.226 RESID 72 (R): H 8.534 8.534 8.253 0.281 RESID 73 (L): N 116.734 116.734 113.245 3.489 RESID 73 (L): HA 4.621 4.621 4.606 0.015 RESID 73 (L): C 175.946 175.946 175.081 0.865 RESID 73 (L): CA 55.250 55.250 55.339 -0.089 RESID 73 (L): CB 46.960 46.960 44.967 1.993 RESID 73 (L): H 7.460 7.460 7.465 -0.005 RESID 74 (E): N 118.787 118.787 123.083 -4.296 RESID 74 (E): HA 5.403 5.403 4.744 0.659 RESID 74 (E): C 173.709 173.709 173.728 -0.019 RESID 74 (E): CA 54.914 54.914 55.765 -0.851 RESID 74 (E): CB 35.053 35.053 33.645 1.408 RESID 74 (E): H 7.752 7.752 8.128 -0.376 RESID 75 (I): N 119.803 119.803 121.693 -1.890 RESID 75 (I): HA 4.507 4.507 4.499 0.008 RESID 75 (I): C 172.126 172.126 174.017 -1.891 RESID 75 (I): CA 58.664 58.664 60.125 -1.461 RESID 75 (I): CB 42.560 42.560 41.570 0.990 RESID 75 (I): H 8.975 8.975 8.821 0.154 RESID 76 (S): N 123.236 123.236 123.521 -0.285 RESID 76 (S): HA 4.505 4.505 4.403 0.102 RESID 76 (S): C 176.145 176.145 175.697 0.448 RESID 76 (S): CA 58.108 58.108 59.136 -1.028 RESID 76 (S): CB 65.000 65.000 63.858 1.142 RESID 76 (S): H 8.810 8.810 8.752 0.058 RESID 77 (I): N 120.629 120.629 127.406 -6.777 RESID 77 (I): HA 3.935 3.935 3.779 0.156 RESID 77 (I): C 175.806 175.806 176.866 -1.060 RESID 77 (I): CA 61.928 61.928 64.065 -2.137 RESID 77 (I): CB 38.031 38.031 38.347 -0.316 RESID 77 (I): H 8.321 8.321 8.082 0.239 RESID 78 (E): N 121.032 121.032 117.297 3.735 RESID 78 (E): HA 4.082 4.082 4.161 -0.079 RESID 78 (E): C 179.829 179.829 178.405 1.424 RESID 78 (E): CA 60.180 60.180 59.075 1.105 RESID 78 (E): CB 28.988 28.988 28.804 0.184 RESID 78 (E): H 8.222 8.222 8.504 -0.282 RESID 79 (E): N 120.710 120.710 121.398 -0.688 RESID 79 (E): HA 4.012 4.012 4.090 -0.078 RESID 79 (E): C 180.339 180.339 178.962 1.377 RESID 79 (E): CA 59.332 59.332 58.785 0.547 RESID 79 (E): CB 29.317 29.317 29.136 0.181 RESID 79 (E): H 7.908 7.908 7.543 0.365 RESID 80 (A): N 122.879 122.879 121.665 1.214 RESID 80 (A): HA 3.966 3.966 4.104 -0.138 RESID 80 (A): C 179.833 179.833 179.972 -0.139 RESID 80 (A): CA 55.881 55.881 55.047 0.834 RESID 80 (A): CB 18.870 18.870 18.150 0.720 RESID 80 (A): H 9.132 9.132 7.888 1.244 RESID 81 (Q): N 115.829 115.829 116.884 -1.055 RESID 81 (Q): HA 4.749 4.749 4.332 0.417 RESID 81 (Q): C 178.126 178.126 177.983 0.143 RESID 81 (Q): CA 57.682 57.682 57.561 0.121 RESID 81 (Q): CB 27.307 27.307 28.787 -1.480 RESID 81 (Q): H 8.709 8.709 7.849 0.860 RESID 82 (G): N 105.531 105.531 106.888 -1.357 RESID 82 (G): C 174.917 174.917 174.966 -0.049 RESID 82 (G): CA 45.915 45.915 46.676 -0.761 RESID 82 (G): H 7.479 7.479 8.002 -0.523 RESID 83 (I): N 122.828 122.828 113.793 9.035 RESID 83 (I): HA 3.970 3.970 4.442 -0.472 RESID 83 (I): C 177.209 177.209 175.538 1.671 RESID 83 (I): CA 64.305 64.305 61.632 2.673 RESID 83 (I): CB 38.452 38.452 40.172 -1.720 RESID 83 (I): H 7.634 7.634 7.524 0.110 RESID 84 (H): N 118.927 118.927 120.041 -1.114 RESID 84 (H): HA 4.713 4.713 4.943 -0.230 RESID 84 (H): CA 55.487 55.487 54.431 1.056 RESID 84 (H): CB 33.506 33.506 32.285 1.221 RESID 84 (H): H 8.155 8.155 8.324 -0.169 RESID 85 (P): HA 4.456 4.456 4.509 -0.053 RESID 85 (P): C 177.357 177.357 177.264 0.093 RESID 85 (P): CA 64.475 64.475 64.054 0.421 RESID 85 (P): CB 32.489 32.489 32.079 0.410 RESID 86 (E): N 116.314 116.314 117.462 -1.148 RESID 86 (E): HA 4.286 4.286 4.166 0.120 RESID 86 (E): C 177.624 177.624 177.186 0.438 RESID 86 (E): CA 56.619 56.619 56.760 -0.141 RESID 86 (E): CB 29.389 29.389 29.508 -0.119 RESID 86 (E): H 8.938 8.938 7.813 1.125 RESID 87 (Y): N 119.773 119.773 120.180 -0.407 RESID 87 (Y): HA 4.744 4.744 4.222 0.522 RESID 87 (Y): C 174.533 174.533 176.036 -1.503 RESID 87 (Y): CA 59.117 59.117 59.535 -0.418 RESID 87 (Y): CB 38.859 38.859 38.761 0.098 RESID 87 (Y): H 7.447 7.447 7.374 0.073 RESID 88 (M): N 118.298 118.298 116.589 1.709 RESID 88 (M): HA 4.770 4.770 4.650 0.120 RESID 88 (M): C 175.638 175.638 174.175 1.463 RESID 88 (M): CA 53.133 53.133 54.792 -1.659 RESID 88 (M): CB 37.102 37.102 35.818 1.284 RESID 88 (M): H 9.023 9.023 8.324 0.699 RESID 89 (V): N 120.157 120.157 124.549 -4.392 RESID 89 (V): HA 3.330 3.330 3.756 -0.426 RESID 89 (V): C 177.432 177.432 177.059 0.373 RESID 89 (V): CA 65.675 65.675 64.531 1.145 RESID 89 (V): CB 31.321 31.321 31.134 0.187 RESID 89 (V): H 8.313 8.313 8.572 -0.259 RESID 90 (G): N 116.935 116.935 115.622 1.313 RESID 90 (G): C 175.196 175.196 174.261 0.935 RESID 90 (G): CA 44.685 44.685 44.721 -0.036 RESID 90 (G): H 8.551 8.551 9.039 -0.488 RESID 91 (D): N 121.616 121.616 121.709 -0.093 RESID 91 (D): HA 4.790 4.790 4.975 -0.185 RESID 91 (D): C 174.431 174.431 175.004 -0.573 RESID 91 (D): CA 55.011 55.011 53.821 1.190 RESID 91 (D): CB 42.079 42.079 42.837 -0.758 RESID 91 (D): H 8.073 8.073 7.930 0.143 RESID 92 (V): N 118.919 118.919 114.488 4.431 RESID 92 (V): HA 4.709 4.709 5.009 -0.300 RESID 92 (V): C 175.602 175.602 174.244 1.358 RESID 92 (V): CA 61.527 61.527 60.062 1.465 RESID 92 (V): CB 34.110 34.110 35.440 -1.330 RESID 92 (V): H 8.216 8.216 8.058 0.158 RESID 93 (V): N 123.922 123.922 122.972 0.950 RESID 93 (V): HA 4.231 4.231 4.260 -0.029 RESID 93 (V): C 174.105 174.105 174.155 -0.050 RESID 93 (V): CA 59.644 59.644 59.525 0.119 RESID 93 (V): CB 34.661 34.661 34.890 -0.229 RESID 93 (V): H 8.812 8.812 7.954 0.858 RESID 94 (E): N 123.605 123.605 128.431 -4.826 RESID 94 (E): HA 5.347 5.347 5.092 0.255 RESID 94 (E): C 175.708 175.708 175.613 0.095 RESID 94 (E): CA 54.979 54.979 55.233 -0.254 RESID 94 (E): CB 31.612 31.612 31.767 -0.155 RESID 94 (E): H 8.312 8.312 8.622 -0.310 RESID 95 (I): N 123.581 123.581 123.398 0.183 RESID 95 (I): HA 4.601 4.601 4.517 0.084 RESID 95 (I): C 175.081 175.081 175.082 -0.001 RESID 95 (I): CA 58.601 58.601 59.567 -0.966 RESID 95 (I): CB 41.727 41.727 42.534 -0.807 RESID 95 (I): H 9.045 9.045 8.119 0.926 RESID 96 (E): N 128.094 128.094 127.611 0.483 RESID 96 (E): HA 4.098 4.098 4.247 -0.149 RESID 96 (E): C 176.845 176.845 175.680 1.165 RESID 96 (E): CA 57.853 57.853 58.072 -0.219 RESID 96 (E): CB 28.323 28.323 29.220 -0.897 RESID 96 (E): H 9.256 9.256 8.928 0.328 RESID 97 (V): N 118.446 118.446 123.609 -5.163 RESID 97 (V): HA 4.568 4.568 4.188 0.380 RESID 97 (V): C 175.051 175.051 174.909 0.142 RESID 97 (V): CA 59.796 59.796 61.335 -1.539 RESID 97 (V): CB 32.399 32.399 33.012 -0.613 RESID 97 (V): H 8.609 8.609 8.895 -0.286 RESID 98 (T): N 119.118 119.118 118.186 0.932 RESID 98 (T): HA 3.320 3.320 3.989 -0.669 RESID 98 (T): CA 61.628 61.628 59.446 2.182 RESID 98 (T): CB 70.031 70.031 69.324 0.707 RESID 98 (T): H 7.396 7.396 7.528 -0.132 RESID 99 (P): HA 4.458 4.458 4.617 -0.159 RESID 99 (P): CA 62.348 62.348 62.541 -0.193 RESID 99 (P): CB 33.182 33.182 32.468 0.715 RESID 100 (K): HA 4.126 4.126 4.149 -0.023 RESID 100 (K): CA 58.773 58.773 58.221 0.552 RESID 100 (K): CB 32.195 32.195 32.200 -0.005 RESID 101 (D): HA 4.924 4.924 4.822 0.102 RESID 101 (D): C 176.884 176.884 176.249 0.635 RESID 101 (D): CA 54.134 54.134 54.051 0.083 RESID 101 (D): CB 40.272 40.272 40.833 -0.561 RESID 102 (F): N 118.703 118.703 121.475 -2.772 RESID 102 (F): HA 4.295 4.295 4.200 0.095 RESID 102 (F): C 176.477 176.477 177.010 -0.533 RESID 102 (F): CA 60.748 60.748 60.147 0.602 RESID 102 (F): CB 39.667 39.667 39.119 0.548 RESID 102 (F): H 7.862 7.862 7.720 0.142 RESID 103 (G): CA 47.430 47.430 47.281 0.149 RESID 104 (R): N 121.819 121.819 120.551 1.268 RESID 104 (R): HA 4.176 4.176 4.132 0.044 RESID 104 (R): C 178.912 178.912 178.401 0.511 RESID 104 (R): CA 59.235 59.235 58.483 0.752 RESID 104 (R): CB 30.000 30.000 30.348 -0.347 RESID 104 (R): H 7.809 7.809 7.451 0.358 RESID 105 (I): N 120.331 120.331 121.304 -0.973 RESID 105 (I): HA 3.836 3.836 3.688 0.148 RESID 105 (I): C 179.206 179.206 177.734 1.472 RESID 105 (I): CA 63.025 63.025 64.865 -1.840 RESID 105 (I): CB 38.127 38.127 37.602 0.525 RESID 105 (I): H 7.203 7.203 7.419 -0.216 RESID 106 (A): N 124.867 124.867 121.974 2.893 RESID 106 (A): HA 3.665 3.665 3.552 0.113 RESID 106 (A): C 178.590 178.590 179.045 -0.455 RESID 106 (A): CA 54.842 54.842 55.229 -0.387 RESID 106 (A): CB 18.659 18.659 17.822 0.838 RESID 106 (A): H 8.813 8.813 8.181 0.632 RESID 107 (A): N 119.597 119.597 120.554 -0.957 RESID 107 (A): HA 4.014 4.014 4.020 -0.006 RESID 107 (A): C 180.214 180.214 179.489 0.725 RESID 107 (A): CA 55.454 55.454 54.662 0.792 RESID 107 (A): CB 18.260 18.260 18.026 0.234 RESID 107 (A): H 8.012 8.012 7.422 0.590 RESID 108 (Q): N 116.896 116.896 118.737 -1.841 RESID 108 (Q): HA 4.054 4.054 3.953 0.101 RESID 108 (Q): C 178.784 178.784 178.489 0.295 RESID 108 (Q): CA 58.705 58.705 59.089 -0.383 RESID 108 (Q): CB 28.647 28.647 28.759 -0.112 RESID 108 (Q): H 7.498 7.498 8.384 -0.886 RESID 109 (T): N 117.495 117.495 114.999 2.496 RESID 109 (T): HA 3.917 3.917 4.159 -0.242 RESID 109 (T): C 175.732 175.732 175.755 -0.023 RESID 109 (T): CA 66.989 66.989 65.052 1.937 RESID 109 (T): CB 68.766 68.766 68.716 0.050 RESID 109 (T): H 8.203 8.203 8.223 -0.020 RESID 110 (A): N 122.308 122.308 124.887 -2.579 RESID 110 (A): HA 3.854 3.854 4.067 -0.213 RESID 110 (A): C 178.380 178.380 178.937 -0.557 RESID 110 (A): CA 55.903 55.903 54.785 1.118 RESID 110 (A): CB 18.524 18.524 18.314 0.210 RESID 110 (A): H 8.668 8.668 7.369 1.299 RESID 111 (K): N 115.552 115.552 117.722 -2.170 RESID 111 (K): HA 3.923 3.923 3.944 -0.021 RESID 111 (K): C 179.111 179.111 178.428 0.683 RESID 111 (K): CA 59.825 59.825 59.347 0.478 RESID 111 (K): CB 32.251 32.251 31.979 0.272 RESID 111 (K): H 7.642 7.642 8.539 -0.897 RESID 112 (Q): N 120.178 120.178 117.992 2.186 RESID 112 (Q): HA 4.060 4.060 4.131 -0.071 RESID 112 (Q): C 178.355 178.355 178.388 -0.033 RESID 112 (Q): CA 59.240 59.240 58.147 1.093 RESID 112 (Q): CB 28.250 28.250 28.537 -0.287 RESID 112 (Q): H 7.798 7.798 7.599 0.199 RESID 113 (V): N 119.799 119.799 120.797 -0.998 RESID 113 (V): HA 3.705 3.705 3.811 -0.106 RESID 113 (V): C 178.303 178.303 177.992 0.311 RESID 113 (V): CA 66.277 66.277 64.944 1.333 RESID 113 (V): CB 31.954 31.954 31.683 0.271 RESID 113 (V): H 8.105 8.105 7.537 0.568 RESID 114 (V): N 118.265 118.265 116.420 1.845 RESID 114 (V): HA 3.392 3.392 3.629 -0.237 RESID 114 (V): C 177.360 177.360 177.793 -0.433 RESID 114 (V): CA 67.832 67.832 66.962 0.870 RESID 114 (V): CB 31.801 31.801 31.272 0.529 RESID 114 (V): H 8.180 8.180 8.112 0.068 RESID 115 (T): N 113.460 113.460 114.294 -0.834 RESID 115 (T): HA 3.856 3.856 4.055 -0.199 RESID 115 (T): C 176.529 176.529 176.506 0.023 RESID 115 (T): CA 66.706 66.706 66.134 0.572 RESID 115 (T): CB 69.008 69.008 68.430 0.578 RESID 115 (T): H 8.143 8.143 7.673 0.470 RESID 116 (Q): N 120.129 120.129 120.648 -0.519 RESID 116 (Q): HA 4.054 4.054 4.087 -0.033 RESID 116 (Q): C 178.100 178.100 178.660 -0.560 RESID 116 (Q): CA 58.950 58.950 59.088 -0.138 RESID 116 (Q): CB 28.244 28.244 28.617 -0.373 RESID 116 (Q): H 7.936 7.936 7.499 0.437 RESID 117 (R): N 117.838 117.838 119.863 -2.025 RESID 117 (R): HA 4.174 4.174 4.072 0.102 RESID 117 (R): C 179.138 179.138 178.517 0.621 RESID 117 (R): CA 57.461 57.461 58.367 -0.906 RESID 117 (R): CB 29.548 29.548 29.328 0.220 RESID 117 (R): H 8.240 8.240 8.207 0.033 RESID 118 (V): N 120.278 120.278 119.498 0.780 RESID 118 (V): HA 3.709 3.709 3.691 0.018 RESID 118 (V): C 177.597 177.597 178.143 -0.546 RESID 118 (V): CA 66.246 66.246 66.138 0.109 RESID 118 (V): CB 31.785 31.785 30.926 0.859 RESID 118 (V): H 8.480 8.480 7.581 0.899 RESID 119 (R): N 120.197 120.197 119.870 0.327 RESID 119 (R): HA 4.173 4.173 4.030 0.143 RESID 119 (R): C 178.864 178.864 178.862 0.002 RESID 119 (R): CA 58.772 58.772 59.342 -0.570 RESID 119 (R): CB 29.873 29.873 29.535 0.338 RESID 119 (R): H 7.899 7.899 7.866 0.033 RESID 120 (E): N 118.768 118.768 118.989 -0.221 RESID 120 (E): HA 4.110 4.110 4.100 0.010 RESID 120 (E): C 177.823 177.823 178.807 -0.984 RESID 120 (E): CA 58.223 58.223 58.918 -0.695 RESID 120 (E): CB 29.854 29.854 29.171 0.683 RESID 120 (E): H 8.084 8.084 7.718 0.366 RESID 121 (A): N 121.984 121.984 122.513 -0.529 RESID 121 (A): HA 4.296 4.296 4.073 0.223 RESID 121 (A): C 178.586 178.586 178.792 -0.206 RESID 121 (A): CA 53.475 53.475 54.936 -1.461 RESID 121 (A): CB 18.856 18.856 18.491 0.364 RESID 121 (A): H 7.810 7.810 8.138 -0.328 RESID 122 (E): N 118.229 118.229 117.796 0.433 RESID 122 (E): HA 4.241 4.241 4.024 0.217 RESID 122 (E): C 176.839 176.839 178.603 -1.764 RESID 122 (E): CA 57.118 57.118 58.476 -1.358 RESID 122 (E): CB 30.018 30.018 29.494 0.524 RESID 122 (E): H 7.938 7.938 8.212 -0.274 RESID 123 (R): N 120.601 120.601 120.002 0.599 RESID 123 (R): HA 4.348 4.348 4.230 0.118 RESID 123 (R): C 176.071 176.071 176.990 -0.919 RESID 123 (R): CA 56.510 56.510 57.626 -1.116 RESID 123 (R): CB 30.765 30.765 31.362 -0.597 RESID 123 (R): H 7.977 7.977 7.734 0.243 N HA C CA CB H RESID 5 (L): 4.667 0.194 -0.046 0.399 0.193 0.066 RESID 6 (L): -1.328 -0.026 1.188 0.604 -0.430 0.155 RESID 7 (D): 2.651 0.021 0.826 1.085 -0.412 0.820 RESID 8 (A): -0.615 0.165 1.285 -0.059 -0.864 -0.097 RESID 9 (L): -0.792 0.250 0.059 -0.578 -0.364 0.685 RESID 10 (T): 3.367 0.565 -0.659 1.807 -1.730 0.802 RESID 11 (I): 1.491 0.049 0.219 -0.202 0.162 -0.153 RESID 12 (L): 2.132 -0.014 0.304 0.801 1.114 0.311 RESID 13 (E): 1.599 0.137 1.548 1.195 1.329 0.196 RESID 14 (K): 1.603 0.076 ----- 0.760 0.336 0.391 RESID 15 (E): ----- -0.765 ----- 1.300 1.530 ----- RESID 16 (K): ----- 0.411 ----- -1.026 0.937 ----- RESID 17 (G): ----- ----- ----- 0.826 ----- ----- RESID 18 (I): 1.579 -0.432 0.868 1.241 -2.006 0.827 RESID 19 (S): 2.293 -0.596 ----- 0.880 -1.517 0.021 RESID 20 (K): -0.903 0.101 0.307 0.513 0.615 0.076 RESID 21 (E): -0.735 -0.098 -0.022 0.431 0.012 -0.152 RESID 22 (I): 0.824 -0.062 1.542 -0.385 -0.835 -0.287 RESID 23 (I): -0.214 0.030 -0.046 0.434 -0.324 0.199 RESID 24 (I): 2.236 -0.085 -0.237 0.535 -0.104 0.975 RESID 25 (E): 1.044 0.135 0.746 0.934 0.204 -0.084 RESID 26 (A): -0.655 0.228 1.702 -0.001 -0.456 0.065 RESID 27 (I): 2.978 -0.021 -0.495 0.814 0.239 1.144 RESID 28 (E): 0.700 -0.202 -0.325 1.596 0.268 1.114 RESID 29 (A): -1.579 0.004 1.634 0.698 -0.088 0.261 RESID 30 (A): -0.977 0.160 1.736 -0.369 0.387 0.457 RESID 31 (L): 0.710 0.205 -0.136 -0.591 1.318 0.380 RESID 32 (I): 3.329 0.002 0.478 0.721 -0.025 0.322 RESID 33 (S): -1.514 0.182 0.319 -0.039 -0.648 -0.380 RESID 34 (A): -1.716 0.137 1.509 0.299 0.039 0.231 RESID 35 (Y): 1.435 0.068 0.305 2.054 -0.844 0.888 RESID 36 (K): 2.607 -0.028 -0.214 0.705 0.179 0.655 RESID 37 (R): -0.755 -0.025 -0.490 0.307 1.105 0.381 RESID 38 (N): -3.985 0.154 -1.669 -0.290 2.717 -0.064 RESID 39 (F): -1.840 -0.148 ----- 3.007 0.862 0.663 RESID 40 (N): ----- -0.552 ----- 3.884 ----- ----- RESID 41 (Q): ----- -0.241 -0.539 1.028 0.609 ----- RESID 42 (A): -1.205 0.226 -1.038 -0.329 1.740 -0.313 RESID 43 (Q): 2.942 -0.310 1.418 1.828 -0.633 -0.126 RESID 44 (N): 1.718 0.224 -0.022 -1.416 -1.327 0.639 RESID 45 (V): -3.418 0.955 0.858 -2.282 0.422 -0.494 RESID 46 (R): -4.375 -0.212 -0.577 0.376 1.895 -0.354 RESID 47 (V): -2.613 0.343 -1.808 -0.970 0.337 -0.108 RESID 48 (D): 1.052 -0.198 -0.812 0.016 1.426 0.689 RESID 49 (L): 4.951 0.150 -1.192 -0.023 -1.199 0.616 RESID 50 (N): 3.353 -0.421 1.432 1.124 0.091 -0.105 RESID 51 (R): 1.804 -0.436 -0.554 -0.320 0.115 0.165 RESID 52 (E): -2.292 0.201 0.565 0.057 1.396 0.228 RESID 53 (T): -5.455 -0.049 1.591 -0.090 1.485 0.541 RESID 54 (G): 1.422 ----- -1.427 -0.828 ----- 0.590 RESID 55 (S): 0.018 -0.406 1.143 1.607 -1.135 0.126 RESID 56 (I): 5.168 0.428 1.015 -0.404 -2.172 0.034 RESID 57 (R): -0.705 0.199 0.347 0.573 2.713 0.186 RESID 58 (V): -2.353 0.193 -0.136 0.117 1.762 0.360 RESID 59 (F): -1.465 -0.310 0.161 1.404 -0.344 0.280 RESID 60 (A): 0.140 0.247 -0.471 -0.612 2.061 0.660 RESID 61 (R): -4.177 0.279 0.897 -0.921 0.220 -0.309 RESID 62 (K): -1.711 0.187 -0.770 -0.081 1.569 0.889 RESID 63 (D): -1.009 0.141 -0.727 -0.504 1.136 -0.218 RESID 64 (V): -4.220 -0.101 2.143 -0.619 -1.259 0.677 RESID 65 (V): 0.040 0.397 -0.495 -0.493 0.657 0.849 RESID 66 (D): -1.874 -0.001 0.448 0.854 0.380 -0.129 RESID 67 (E): -0.311 0.024 -1.237 0.054 -0.289 -0.290 RESID 68 (V): 1.888 -0.505 0.121 -0.438 1.051 0.126 RESID 69 (Y): 4.615 0.080 0.298 0.688 -0.492 1.443 RESID 70 (D): -0.176 -0.166 0.085 -0.441 1.361 0.191 RESID 71 (Q): 2.127 0.467 -1.120 -0.773 -0.153 0.427 RESID 72 (R): -0.545 0.157 2.460 1.049 -0.226 0.281 RESID 73 (L): 3.489 0.015 0.865 -0.089 1.993 -0.005 RESID 74 (E): -4.296 0.659 -0.019 -0.851 1.408 -0.376 RESID 75 (I): -1.890 0.008 -1.891 -1.461 0.990 0.154 RESID 76 (S): -0.285 0.102 0.448 -1.028 1.142 0.058 RESID 77 (I): -6.777 0.156 -1.060 -2.137 -0.316 0.239 RESID 78 (E): 3.735 -0.079 1.424 1.105 0.184 -0.282 RESID 79 (E): -0.688 -0.078 1.377 0.547 0.181 0.365 RESID 80 (A): 1.214 -0.138 -0.139 0.834 0.720 1.244 RESID 81 (Q): -1.055 0.417 0.143 0.121 -1.480 0.860 RESID 82 (G): -1.357 ----- -0.049 -0.761 ----- -0.523 RESID 83 (I): 9.035 -0.472 1.671 2.673 -1.720 0.110 RESID 84 (H): -1.114 -0.230 ----- 1.056 1.221 -0.169 RESID 85 (P): ----- -0.053 0.093 0.421 0.410 ----- RESID 86 (E): -1.148 0.120 0.438 -0.141 -0.119 1.125 RESID 87 (Y): -0.407 0.522 -1.503 -0.418 0.098 0.073 RESID 88 (M): 1.709 0.120 1.463 -1.659 1.284 0.699 RESID 89 (V): -4.392 -0.426 0.373 1.145 0.187 -0.259 RESID 90 (G): 1.313 ----- 0.935 -0.036 ----- -0.488 RESID 91 (D): -0.093 -0.185 -0.573 1.190 -0.758 0.143 RESID 92 (V): 4.431 -0.300 1.358 1.465 -1.330 0.158 RESID 93 (V): 0.950 -0.029 -0.050 0.119 -0.229 0.858 RESID 94 (E): -4.826 0.255 0.095 -0.254 -0.155 -0.310 RESID 95 (I): 0.183 0.084 -0.001 -0.966 -0.807 0.926 RESID 96 (E): 0.483 -0.149 1.165 -0.219 -0.897 0.328 RESID 97 (V): -5.163 0.380 0.142 -1.539 -0.613 -0.286 RESID 98 (T): 0.932 -0.669 ----- 2.182 0.707 -0.132 RESID 99 (P): ----- -0.159 ----- -0.193 0.715 ----- RESID 100 (K): ----- -0.023 ----- 0.552 -0.005 ----- RESID 101 (D): ----- 0.102 0.635 0.083 -0.561 ----- RESID 102 (F): -2.772 0.095 -0.533 0.602 0.548 0.142 RESID 103 (G): ----- ----- ----- 0.149 ----- ----- RESID 104 (R): 1.268 0.044 0.511 0.752 -0.347 0.358 RESID 105 (I): -0.973 0.148 1.472 -1.840 0.525 -0.216 RESID 106 (A): 2.893 0.113 -0.455 -0.387 0.838 0.632 RESID 107 (A): -0.957 -0.006 0.725 0.792 0.234 0.590 RESID 108 (Q): -1.841 0.101 0.295 -0.383 -0.112 -0.886 RESID 109 (T): 2.496 -0.242 -0.023 1.937 0.050 -0.020 RESID 110 (A): -2.579 -0.213 -0.557 1.118 0.210 1.299 RESID 111 (K): -2.170 -0.021 0.683 0.478 0.272 -0.897 RESID 112 (Q): 2.186 -0.071 -0.033 1.093 -0.287 0.199 RESID 113 (V): -0.998 -0.106 0.311 1.333 0.271 0.568 RESID 114 (V): 1.845 -0.237 -0.433 0.870 0.529 0.068 RESID 115 (T): -0.834 -0.199 0.023 0.572 0.578 0.470 RESID 116 (Q): -0.519 -0.033 -0.560 -0.138 -0.373 0.437 RESID 117 (R): -2.025 0.102 0.621 -0.906 0.220 0.033 RESID 118 (V): 0.780 0.018 -0.546 0.109 0.859 0.899 RESID 119 (R): 0.327 0.143 0.002 -0.570 0.338 0.033 RESID 120 (E): -0.221 0.010 -0.984 -0.695 0.683 0.366 RESID 121 (A): -0.529 0.223 -0.206 -1.461 0.364 -0.328 RESID 122 (E): 0.433 0.217 -1.764 -1.358 0.524 -0.274 RESID 123 (R): 0.599 0.118 -0.919 -1.116 -0.597 0.243 DATA CS_STAT_INFO N RMS: 2.534 ppm Count: 109 Average Difference: -0.031 +/- 2.546 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 125 Average Difference: -0.039 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 108 Average Difference: -0.191 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 120 Average Difference: -0.226 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 114 Average Difference: -0.207 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 109 Average Difference: -0.244 +/- 0.467 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.015 0.123 RESID 4 (E): C 179.152 179.152 177.699 1.453 RESID 4 (E): CA 59.566 59.566 59.122 0.444 RESID 4 (E): CB 29.407 29.407 29.637 -0.230 RESID 5 (L): N 121.360 121.360 116.702 4.658 RESID 5 (L): HA 4.195 4.195 4.000 0.195 RESID 5 (L): C 178.179 178.179 178.225 -0.046 RESID 5 (L): CA 57.830 57.830 57.455 0.375 RESID 5 (L): CB 41.630 41.630 41.481 0.149 RESID 5 (L): H 7.877 7.877 7.934 -0.057 RESID 6 (L): N 118.058 118.058 118.985 -0.927 RESID 6 (L): HA 3.919 3.919 3.901 0.018 RESID 6 (L): C 180.274 180.274 178.953 1.321 RESID 6 (L): CA 58.221 58.221 57.659 0.562 RESID 6 (L): CB 40.684 40.684 41.294 -0.610 RESID 6 (L): H 7.685 7.685 7.602 0.083 RESID 7 (D): N 120.662 120.662 118.205 2.457 RESID 7 (D): HA 4.416 4.416 4.444 -0.028 RESID 7 (D): C 178.738 178.738 177.892 0.846 RESID 7 (D): CA 57.519 57.519 56.104 1.415 RESID 7 (D): CB 40.167 40.167 40.757 -0.590 RESID 7 (D): H 8.427 8.427 7.668 0.759 RESID 8 (A): N 122.612 122.612 123.490 -0.878 RESID 8 (A): HA 4.146 4.146 3.943 0.203 RESID 8 (A): C 180.787 180.787 179.431 1.356 RESID 8 (A): CA 55.165 55.165 55.371 -0.206 RESID 8 (A): CB 17.711 17.711 18.520 -0.809 RESID 8 (A): H 7.847 7.847 7.765 0.082 RESID 9 (L): N 116.977 116.977 116.905 0.072 RESID 9 (L): HA 4.115 4.115 3.902 0.213 RESID 9 (L): C 179.510 179.510 179.428 0.082 RESID 9 (L): CA 57.468 57.468 57.692 -0.224 RESID 9 (L): CB 41.203 41.203 41.541 -0.338 RESID 9 (L): H 8.256 8.256 7.735 0.521 RESID 10 (T): N 118.764 118.764 115.236 3.528 RESID 10 (T): HA 4.487 4.487 4.050 0.437 RESID 10 (T): C 176.567 176.567 177.105 -0.538 RESID 10 (T): CA 68.768 68.768 65.966 2.802 RESID 10 (T): CB 66.961 66.961 68.442 -1.481 RESID 10 (T): H 8.218 8.218 7.352 0.866 RESID 11 (I): N 122.555 122.555 122.338 0.217 RESID 11 (I): HA 3.779 3.779 3.706 0.073 RESID 11 (I): C 177.793 177.793 177.884 -0.091 RESID 11 (I): CA 64.695 64.695 65.088 -0.393 RESID 11 (I): CB 37.856 37.856 37.678 0.178 RESID 11 (I): H 7.632 7.632 7.937 -0.305 RESID 12 (L): N 120.469 120.469 119.093 1.376 RESID 12 (L): HA 4.065 4.065 4.010 0.055 RESID 12 (L): C 179.139 179.139 179.143 -0.004 RESID 12 (L): CA 57.944 57.944 57.296 0.648 RESID 12 (L): CB 42.170 42.170 40.807 1.363 RESID 12 (L): H 7.951 7.951 7.683 0.268 RESID 13 (E): N 119.669 119.669 117.889 1.780 RESID 13 (E): HA 4.183 4.183 3.994 0.189 RESID 13 (E): C 179.007 179.007 177.478 1.529 RESID 13 (E): CA 59.703 59.703 58.662 1.041 RESID 13 (E): CB 30.110 30.110 28.887 1.224 RESID 13 (E): H 8.003 8.003 7.724 0.279 RESID 14 (K): N 118.935 118.935 118.190 0.745 RESID 14 (K): HA 4.124 4.124 4.037 0.087 RESID 14 (K): CA 58.847 58.847 57.907 0.940 RESID 14 (K): CB 33.053 33.053 32.877 0.177 RESID 14 (K): H 7.862 7.862 7.527 0.335 RESID 15 (E): HA 3.693 3.693 4.382 -0.689 RESID 15 (E): CA 56.688 56.688 55.743 0.945 RESID 15 (E): CB 32.204 32.204 30.786 1.418 RESID 16 (K): HA 4.678 4.678 4.295 0.383 RESID 16 (K): CA 55.135 55.135 56.141 -1.006 RESID 16 (K): CB 34.049 34.049 33.435 0.614 RESID 17 (G): CA 46.541 46.541 45.976 0.565 RESID 18 (I): N 115.364 115.364 113.636 1.728 RESID 18 (I): HA 4.079 4.079 4.450 -0.371 RESID 18 (I): C 174.751 174.751 174.003 0.748 RESID 18 (I): CA 60.333 60.333 59.424 0.909 RESID 18 (I): CB 39.044 39.044 40.765 -1.721 RESID 18 (I): H 8.203 8.203 7.346 0.857 RESID 19 (S): N 119.891 119.891 117.205 2.686 RESID 19 (S): HA 4.362 4.362 4.898 -0.536 RESID 19 (S): CA 58.476 58.476 57.501 0.975 RESID 19 (S): CB 63.533 63.533 65.437 -1.904 RESID 19 (S): H 8.253 8.253 8.267 -0.014 RESID 20 (K): N 124.782 124.782 125.400 -0.618 RESID 20 (K): HA 4.137 4.137 4.056 0.081 RESID 20 (K): C 177.889 177.889 177.634 0.255 RESID 20 (K): CA 59.485 59.485 59.036 0.449 RESID 20 (K): CB 32.711 32.711 32.515 0.196 RESID 20 (K): H 8.918 8.918 8.811 0.107 RESID 21 (E): N 117.831 117.831 120.050 -2.219 RESID 21 (E): HA 3.957 3.957 4.077 -0.120 RESID 21 (E): C 178.822 178.822 178.772 0.050 RESID 21 (E): CA 59.529 59.529 59.028 0.501 RESID 21 (E): CB 29.237 29.237 29.128 0.109 RESID 21 (E): H 8.361 8.361 8.566 -0.205 RESID 22 (I): N 118.690 118.690 117.555 1.135 RESID 22 (I): HA 3.884 3.884 3.940 -0.056 RESID 22 (I): C 179.247 179.247 177.546 1.701 RESID 22 (I): CA 63.735 63.735 63.718 0.017 RESID 22 (I): CB 37.415 37.415 37.979 -0.564 RESID 22 (I): H 7.353 7.353 7.386 -0.033 RESID 23 (I): N 120.880 120.880 120.923 -0.043 RESID 23 (I): HA 3.733 3.733 3.730 0.003 RESID 23 (I): C 177.817 177.817 177.925 -0.108 RESID 23 (I): CA 64.172 64.172 63.365 0.807 RESID 23 (I): CB 36.473 36.473 36.809 -0.336 RESID 23 (I): H 7.571 7.571 7.140 0.431 RESID 24 (I): N 121.460 121.460 119.380 2.080 RESID 24 (I): HA 3.486 3.486 3.574 -0.088 RESID 24 (I): C 177.759 177.759 177.813 -0.054 RESID 24 (I): CA 66.641 66.641 66.125 0.516 RESID 24 (I): CB 37.307 37.307 37.411 -0.104 RESID 24 (I): H 8.709 8.709 8.284 0.425 RESID 25 (E): N 119.323 119.323 118.500 0.823 RESID 25 (E): HA 4.177 4.177 4.294 -0.117 RESID 25 (E): C 179.348 179.348 178.593 0.755 RESID 25 (E): CA 59.951 59.951 58.797 1.154 RESID 25 (E): CB 29.340 29.340 29.314 0.026 RESID 25 (E): H 8.048 8.048 8.038 0.010 RESID 26 (A): N 122.390 122.390 122.667 -0.277 RESID 26 (A): HA 4.325 4.325 4.144 0.181 RESID 26 (A): C 181.440 181.440 179.665 1.775 RESID 26 (A): CA 54.935 54.935 54.753 0.182 RESID 26 (A): CB 17.834 17.834 18.309 -0.475 RESID 26 (A): H 7.768 7.768 7.834 -0.066 RESID 27 (I): N 122.342 122.342 119.773 2.569 RESID 27 (I): HA 3.575 3.575 3.655 -0.080 RESID 27 (I): C 177.541 177.541 177.815 -0.274 RESID 27 (I): CA 66.536 66.536 65.522 1.014 RESID 27 (I): CB 37.886 37.886 37.995 -0.109 RESID 27 (I): H 8.805 8.805 7.672 1.133 RESID 28 (E): N 120.188 120.188 119.437 0.751 RESID 28 (E): HA 3.687 3.687 3.965 -0.278 RESID 28 (E): C 178.707 178.707 178.834 -0.127 RESID 28 (E): CA 61.458 61.458 59.484 1.974 RESID 28 (E): CB 29.624 29.624 28.912 0.712 RESID 28 (E): H 8.882 8.882 7.672 1.210 RESID 29 (A): N 119.293 119.293 122.074 -2.781 RESID 29 (A): HA 4.214 4.214 3.973 0.241 RESID 29 (A): C 181.200 181.200 179.552 1.648 RESID 29 (A): CA 55.435 55.435 54.917 0.518 RESID 29 (A): CB 18.090 18.090 18.204 -0.114 RESID 29 (A): H 8.065 8.065 7.863 0.202 RESID 30 (A): N 121.729 121.729 121.353 0.376 RESID 30 (A): HA 4.307 4.307 4.150 0.157 RESID 30 (A): C 181.315 181.315 179.565 1.750 RESID 30 (A): CA 54.594 54.594 54.653 -0.059 RESID 30 (A): CB 18.704 18.704 18.366 0.338 RESID 30 (A): H 8.099 8.099 7.517 0.582 RESID 31 (L): N 120.900 120.900 121.124 -0.224 RESID 31 (L): HA 4.347 4.347 4.074 0.273 RESID 31 (L): C 179.137 179.137 179.059 0.078 RESID 31 (L): CA 57.569 57.569 59.125 -1.556 RESID 31 (L): CB 42.353 42.353 42.024 0.329 RESID 31 (L): H 8.863 8.863 7.518 1.345 RESID 32 (I): N 122.410 122.410 118.708 3.702 RESID 32 (I): HA 3.699 3.699 3.662 0.037 RESID 32 (I): C 178.303 178.303 177.742 0.561 RESID 32 (I): CA 66.066 66.066 65.388 0.678 RESID 32 (I): CB 37.882 37.882 37.967 -0.085 RESID 32 (I): H 8.234 8.234 8.392 -0.158 RESID 33 (S): N 114.201 114.201 115.729 -1.528 RESID 33 (S): HA 4.311 4.311 4.240 0.071 RESID 33 (S): C 177.012 177.012 176.536 0.476 RESID 33 (S): CA 61.860 61.860 61.382 0.478 RESID 33 (S): CB 62.508 62.508 62.945 -0.437 RESID 33 (S): H 7.558 7.558 7.749 -0.191 RESID 34 (A): N 122.893 122.893 124.784 -1.891 RESID 34 (A): HA 4.215 4.215 4.145 0.070 RESID 34 (A): C 180.814 180.814 179.273 1.541 RESID 34 (A): CA 55.283 55.283 54.924 0.359 RESID 34 (A): CB 18.273 18.273 18.342 -0.069 RESID 34 (A): H 8.409 8.409 8.100 0.310 RESID 35 (Y): N 120.259 120.259 118.926 1.333 RESID 35 (Y): HA 4.393 4.393 4.432 -0.039 RESID 35 (Y): C 177.892 177.892 177.978 -0.086 RESID 35 (Y): CA 63.071 63.071 60.590 2.481 RESID 35 (Y): CB 38.021 38.021 39.127 -1.106 RESID 35 (Y): H 8.975 8.975 8.339 0.636 RESID 36 (K): N 120.942 120.942 120.543 0.399 RESID 36 (K): HA 4.032 4.032 4.033 -0.001 RESID 36 (K): C 177.797 177.797 177.948 -0.151 RESID 36 (K): CA 59.900 59.900 59.108 0.792 RESID 36 (K): CB 32.429 32.429 32.210 0.219 RESID 36 (K): H 8.654 8.654 7.954 0.700 RESID 37 (R): N 115.139 115.139 115.858 -0.719 RESID 37 (R): HA 4.101 4.101 4.109 -0.008 RESID 37 (R): C 177.517 177.517 178.095 -0.578 RESID 37 (R): CA 58.276 58.276 58.011 0.265 RESID 37 (R): CB 31.014 31.014 29.935 1.079 RESID 37 (R): H 8.138 8.138 7.756 0.382 RESID 38 (N): N 112.555 112.555 117.678 -5.123 RESID 38 (N): HA 4.540 4.540 4.271 0.269 RESID 38 (N): C 173.994 173.994 175.285 -1.291 RESID 38 (N): CA 54.722 54.722 55.311 -0.589 RESID 38 (N): CB 42.077 42.077 38.799 3.278 RESID 38 (N): H 7.426 7.426 7.648 -0.222 RESID 39 (F): N 116.711 116.711 117.699 -0.988 RESID 39 (F): HA 4.569 4.569 4.799 -0.230 RESID 39 (F): CA 58.913 58.913 55.742 3.171 RESID 39 (F): CB 39.781 39.781 38.493 1.288 RESID 39 (F): H 7.959 7.959 7.322 0.637 RESID 40 (N): HA 4.018 4.018 4.543 -0.525 RESID 40 (N): CA 58.944 58.944 55.164 3.780 RESID 41 (Q): HA 4.298 4.298 4.515 -0.217 RESID 41 (Q): C 175.237 175.237 175.566 -0.329 RESID 41 (Q): CA 57.360 57.360 56.408 0.952 RESID 41 (Q): CB 28.724 28.724 28.092 0.632 RESID 42 (A): N 120.514 120.514 121.506 -0.992 RESID 42 (A): HA 4.622 4.622 4.507 0.115 RESID 42 (A): C 175.922 175.922 176.465 -0.543 RESID 42 (A): CA 51.841 51.841 52.072 -0.231 RESID 42 (A): CB 21.576 21.576 20.624 0.952 RESID 42 (A): H 7.817 7.817 8.058 -0.241 RESID 43 (Q): N 117.594 117.594 115.703 1.891 RESID 43 (Q): HA 4.265 4.265 4.537 -0.272 RESID 43 (Q): C 174.942 174.942 173.662 1.280 RESID 43 (Q): CA 57.047 57.047 55.468 1.579 RESID 43 (Q): CB 30.863 30.863 31.888 -1.025 RESID 43 (Q): H 7.400 7.400 7.584 -0.184 RESID 44 (N): N 120.467 120.467 120.089 0.378 RESID 44 (N): HA 5.005 5.005 4.632 0.373 RESID 44 (N): C 174.365 174.365 174.192 0.173 RESID 44 (N): CA 52.381 52.381 53.331 -0.950 RESID 44 (N): CB 38.177 38.177 39.269 -1.092 RESID 44 (N): H 9.123 9.123 8.533 0.590 RESID 45 (V): N 115.479 115.479 117.687 -2.208 RESID 45 (V): HA 5.376 5.376 4.289 1.087 RESID 45 (V): C 174.908 174.908 173.694 1.214 RESID 45 (V): CA 59.022 59.022 61.486 -2.464 RESID 45 (V): CB 35.776 35.776 35.293 0.483 RESID 45 (V): H 7.732 7.732 8.135 -0.403 RESID 46 (R): N 121.146 121.146 123.742 -2.596 RESID 46 (R): HA 4.566 4.566 4.730 -0.164 RESID 46 (R): C 173.790 173.790 174.405 -0.615 RESID 46 (R): CA 54.762 54.762 55.327 -0.565 RESID 46 (R): CB 33.946 33.946 32.986 0.960 RESID 46 (R): H 8.850 8.850 8.758 0.092 RESID 47 (V): N 122.339 122.339 124.824 -2.485 RESID 47 (V): HA 4.741 4.741 4.570 0.171 RESID 47 (V): C 173.541 173.541 175.697 -2.156 RESID 47 (V): CA 60.893 60.893 61.263 -0.370 RESID 47 (V): CB 33.563 33.563 33.152 0.411 RESID 47 (V): H 8.444 8.444 8.439 0.005 RESID 48 (D): N 127.701 127.701 125.818 1.883 RESID 48 (D): HA 4.946 4.946 4.885 0.061 RESID 48 (D): C 173.744 173.744 174.678 -0.934 RESID 48 (D): CA 52.651 52.651 53.100 -0.449 RESID 48 (D): CB 45.225 45.225 43.737 1.488 RESID 48 (D): H 9.068 9.068 8.293 0.775 RESID 49 (L): N 130.945 130.945 126.479 4.466 RESID 49 (L): HA 4.774 4.774 4.573 0.201 RESID 49 (L): C 174.531 174.531 175.689 -1.158 RESID 49 (L): CA 54.337 54.337 54.847 -0.510 RESID 49 (L): CB 43.192 43.192 43.414 -0.222 RESID 49 (L): H 9.369 9.369 8.552 0.817 RESID 50 (N): N 126.268 126.268 125.001 1.267 RESID 50 (N): HA 4.629 4.629 5.014 -0.385 RESID 50 (N): C 176.602 176.602 175.367 1.235 RESID 50 (N): CA 54.048 54.048 52.447 1.601 RESID 50 (N): CB 39.891 39.891 39.050 0.841 RESID 50 (N): H 8.672 8.672 8.921 -0.249 RESID 51 (R): N 125.897 125.897 124.655 1.242 RESID 51 (R): HA 3.789 3.789 4.110 -0.321 RESID 51 (R): C 175.681 175.681 176.376 -0.695 RESID 51 (R): CA 58.162 58.162 58.443 -0.281 RESID 51 (R): CB 29.944 29.944 29.896 0.048 RESID 51 (R): H 8.984 8.984 8.632 0.352 RESID 52 (E): N 116.733 116.733 118.636 -1.903 RESID 52 (E): HA 4.368 4.368 4.241 0.127 RESID 52 (E): C 178.049 178.049 177.365 0.684 RESID 52 (E): CA 58.048 58.048 58.456 -0.408 RESID 52 (E): CB 30.716 30.716 29.389 1.327 RESID 52 (E): H 8.541 8.541 8.442 0.099 RESID 53 (T): N 106.556 106.556 109.040 -2.484 RESID 53 (T): HA 4.424 4.424 4.539 -0.115 RESID 53 (T): C 176.352 176.352 175.087 1.265 RESID 53 (T): CA 61.320 61.320 60.520 0.800 RESID 53 (T): CB 71.220 71.220 69.794 1.426 RESID 53 (T): H 8.085 8.085 7.530 0.555 RESID 54 (G): N 111.843 111.843 110.645 1.198 RESID 54 (G): C 172.690 172.690 174.254 -1.564 RESID 54 (G): CA 45.417 45.417 46.287 -0.870 RESID 54 (G): H 8.330 8.330 7.859 0.471 RESID 55 (S): N 113.844 113.844 113.770 0.074 RESID 55 (S): HA 4.279 4.279 4.660 -0.381 RESID 55 (S): C 174.127 174.127 173.003 1.124 RESID 55 (S): CA 59.229 59.229 57.790 1.439 RESID 55 (S): CB 63.939 63.939 65.221 -1.282 RESID 55 (S): H 7.653 7.653 7.526 0.127 RESID 56 (I): N 125.286 125.286 120.150 5.136 RESID 56 (I): HA 5.082 5.082 4.578 0.504 RESID 56 (I): C 175.346 175.346 174.333 1.013 RESID 56 (I): CA 59.967 59.967 60.392 -0.426 RESID 56 (I): CB 40.165 40.165 42.238 -2.073 RESID 56 (I): H 8.478 8.478 8.437 0.041 RESID 57 (R): N 126.332 126.332 127.802 -1.470 RESID 57 (R): HA 4.740 4.740 4.592 0.148 RESID 57 (R): C 173.921 173.921 173.686 0.235 RESID 57 (R): CA 54.311 54.311 53.817 0.494 RESID 57 (R): CB 35.805 35.805 33.112 2.693 RESID 57 (R): H 8.590 8.590 8.132 0.458 RESID 58 (V): N 120.987 120.987 123.141 -2.154 RESID 58 (V): HA 4.334 4.334 3.948 0.386 RESID 58 (V): C 174.204 174.204 174.108 0.096 RESID 58 (V): CA 60.861 60.861 61.763 -0.902 RESID 58 (V): CB 33.383 33.383 31.944 1.439 RESID 58 (V): H 8.585 8.585 8.220 0.365 RESID 59 (F): N 124.913 124.913 126.840 -1.927 RESID 59 (F): HA 5.046 5.046 5.432 -0.386 RESID 59 (F): C 174.446 174.446 174.510 -0.064 RESID 59 (F): CA 56.695 56.695 55.096 1.599 RESID 59 (F): CB 42.779 42.779 43.071 -0.292 RESID 59 (F): H 8.920 8.920 8.583 0.337 RESID 60 (A): N 124.035 124.035 124.241 -0.206 RESID 60 (A): HA 5.102 5.102 4.839 0.263 RESID 60 (A): C 176.017 176.017 176.233 -0.216 RESID 60 (A): CA 50.083 50.083 50.511 -0.428 RESID 60 (A): CB 22.400 22.400 20.414 1.986 RESID 60 (A): H 9.457 9.457 8.724 0.733 RESID 61 (R): N 121.530 121.530 124.921 -3.391 RESID 61 (R): HA 4.958 4.958 4.759 0.199 RESID 61 (R): C 176.737 176.737 175.640 1.097 RESID 61 (R): CA 55.375 55.375 55.736 -0.361 RESID 61 (R): CB 31.230 31.230 30.412 0.818 RESID 61 (R): H 8.447 8.447 8.840 -0.393 RESID 62 (K): N 124.784 124.784 125.789 -1.005 RESID 62 (K): HA 4.709 4.709 4.409 0.300 RESID 62 (K): C 173.899 173.899 175.138 -1.239 RESID 62 (K): CA 54.812 54.812 55.361 -0.549 RESID 62 (K): CB 37.147 37.147 34.617 2.530 RESID 62 (K): H 9.137 9.137 8.034 1.103 RESID 63 (D): N 122.552 122.552 124.922 -2.370 RESID 63 (D): HA 4.877 4.877 4.601 0.276 RESID 63 (D): C 175.560 175.560 176.111 -0.551 RESID 63 (D): CA 54.576 54.576 54.602 -0.026 RESID 63 (D): CB 42.841 42.841 41.575 1.266 RESID 63 (D): H 8.334 8.334 8.794 -0.460 RESID 64 (V): N 123.109 123.109 126.872 -3.763 RESID 64 (V): HA 4.557 4.557 4.583 -0.026 RESID 64 (V): C 177.260 177.260 175.754 1.506 RESID 64 (V): CA 62.268 62.268 62.815 -0.547 RESID 64 (V): CB 30.348 30.348 30.892 -0.544 RESID 64 (V): H 8.693 8.693 8.204 0.489 RESID 65 (V): N 122.320 122.320 123.265 -0.945 RESID 65 (V): HA 4.939 4.939 4.487 0.452 RESID 65 (V): C 174.754 174.754 174.862 -0.108 RESID 65 (V): CA 59.173 59.173 59.888 -0.715 RESID 65 (V): CB 36.289 36.289 35.797 0.492 RESID 65 (V): H 8.656 8.656 8.495 0.161 RESID 66 (D): N 119.805 119.805 121.575 -1.770 RESID 66 (D): HA 4.499 4.499 4.321 0.178 RESID 66 (D): C 176.565 176.565 176.194 0.371 RESID 66 (D): CA 57.236 57.236 56.807 0.429 RESID 66 (D): CB 41.662 41.662 41.192 0.470 RESID 66 (D): H 8.628 8.628 8.622 0.006 RESID 67 (E): N 117.604 117.604 116.958 0.646 RESID 67 (E): HA 4.350 4.350 4.562 -0.212 RESID 67 (E): C 173.736 173.736 175.800 -2.064 RESID 67 (E): CA 55.203 55.203 55.085 0.118 RESID 67 (E): CB 32.240 32.240 33.032 -0.792 RESID 67 (E): H 7.525 7.525 7.690 -0.165 RESID 68 (V): N 125.774 125.774 123.598 2.176 RESID 68 (V): HA 3.578 3.578 3.932 -0.354 RESID 68 (V): C 175.885 175.885 175.575 0.310 RESID 68 (V): CA 63.397 63.397 64.091 -0.694 RESID 68 (V): CB 32.452 32.452 31.535 0.916 RESID 68 (V): H 8.573 8.573 8.551 0.022 RESID 69 (Y): N 129.859 129.859 127.169 2.690 RESID 69 (Y): HA 4.642 4.642 4.620 0.022 RESID 69 (Y): C 176.100 176.100 175.511 0.589 RESID 69 (Y): CA 59.092 59.092 58.085 1.007 RESID 69 (Y): CB 39.830 39.830 40.459 -0.629 RESID 69 (Y): H 9.801 9.801 8.528 1.273 RESID 70 (D): N 120.204 120.204 120.181 0.023 RESID 70 (D): HA 4.772 4.772 4.943 -0.171 RESID 70 (D): C 176.622 176.622 176.078 0.544 RESID 70 (D): CA 52.885 52.885 53.049 -0.164 RESID 70 (D): CB 41.878 41.878 41.067 0.811 RESID 70 (D): H 8.348 8.348 7.783 0.565 RESID 71 (Q): N 125.440 125.440 124.158 1.282 RESID 71 (Q): HA 4.315 4.315 3.957 0.358 RESID 71 (Q): C 175.819 175.819 176.919 -1.100 RESID 71 (Q): CA 57.914 57.914 58.619 -0.705 RESID 71 (Q): CB 28.307 28.307 29.027 -0.720 RESID 71 (Q): H 9.097 9.097 8.720 0.377 RESID 72 (R): N 116.306 116.306 114.958 1.348 RESID 72 (R): HA 4.252 4.252 4.139 0.113 RESID 72 (R): C 178.087 178.087 175.885 2.202 RESID 72 (R): CA 58.532 58.532 57.757 0.775 RESID 72 (R): CB 30.143 30.143 30.655 -0.512 RESID 72 (R): H 8.534 8.534 7.972 0.562 RESID 73 (L): N 116.734 116.734 113.817 2.917 RESID 73 (L): HA 4.621 4.621 4.670 -0.049 RESID 73 (L): C 175.946 175.946 175.051 0.895 RESID 73 (L): CA 55.250 55.250 55.513 -0.263 RESID 73 (L): CB 46.960 46.960 44.463 2.497 RESID 73 (L): H 7.460 7.460 7.471 -0.011 RESID 74 (E): N 118.787 118.787 122.045 -3.258 RESID 74 (E): HA 5.403 5.403 4.736 0.667 RESID 74 (E): C 173.709 173.709 174.546 -0.837 RESID 74 (E): CA 54.914 54.914 55.727 -0.813 RESID 74 (E): CB 35.053 35.053 33.501 1.552 RESID 74 (E): H 7.752 7.752 8.081 -0.329 RESID 75 (I): N 119.803 119.803 121.486 -1.683 RESID 75 (I): HA 4.507 4.507 4.430 0.077 RESID 75 (I): C 172.126 172.126 173.759 -1.633 RESID 75 (I): CA 58.664 58.664 60.614 -1.950 RESID 75 (I): CB 42.560 42.560 42.269 0.291 RESID 75 (I): H 8.975 8.975 8.643 0.332 RESID 76 (S): N 123.236 123.236 123.883 -0.647 RESID 76 (S): HA 4.505 4.505 4.921 -0.416 RESID 76 (S): C 176.145 176.145 175.895 0.250 RESID 76 (S): CA 58.108 58.108 58.275 -0.167 RESID 76 (S): CB 65.000 65.000 64.196 0.804 RESID 76 (S): H 8.810 8.810 8.637 0.173 RESID 77 (I): N 120.629 120.629 127.402 -6.773 RESID 77 (I): HA 3.935 3.935 3.776 0.159 RESID 77 (I): C 175.806 175.806 176.760 -0.954 RESID 77 (I): CA 61.928 61.928 63.926 -1.998 RESID 77 (I): CB 38.031 38.031 38.341 -0.310 RESID 77 (I): H 8.321 8.321 8.170 0.151 RESID 78 (E): N 121.032 121.032 117.362 3.670 RESID 78 (E): HA 4.082 4.082 4.021 0.061 RESID 78 (E): C 179.829 179.829 178.441 1.388 RESID 78 (E): CA 60.180 60.180 58.867 1.313 RESID 78 (E): CB 28.988 28.988 28.908 0.080 RESID 78 (E): H 8.222 8.222 8.260 -0.038 RESID 79 (E): N 120.710 120.710 121.180 -0.470 RESID 79 (E): HA 4.012 4.012 4.107 -0.095 RESID 79 (E): C 180.339 180.339 179.014 1.325 RESID 79 (E): CA 59.332 59.332 58.800 0.532 RESID 79 (E): CB 29.317 29.317 29.522 -0.205 RESID 79 (E): H 7.908 7.908 7.611 0.297 RESID 80 (A): N 122.879 122.879 122.005 0.874 RESID 80 (A): HA 3.966 3.966 4.117 -0.151 RESID 80 (A): C 179.833 179.833 179.945 -0.112 RESID 80 (A): CA 55.881 55.881 55.050 0.831 RESID 80 (A): CB 18.870 18.870 18.050 0.820 RESID 80 (A): H 9.132 9.132 7.971 1.161 RESID 81 (Q): N 115.829 115.829 116.893 -1.064 RESID 81 (Q): HA 4.749 4.749 4.299 0.450 RESID 81 (Q): C 178.126 178.126 178.024 0.102 RESID 81 (Q): CA 57.682 57.682 58.096 -0.414 RESID 81 (Q): CB 27.307 27.307 28.607 -1.300 RESID 81 (Q): H 8.709 8.709 7.781 0.928 RESID 82 (G): N 105.531 105.531 106.633 -1.102 RESID 82 (G): C 174.917 174.917 175.064 -0.147 RESID 82 (G): CA 45.915 45.915 46.542 -0.627 RESID 82 (G): H 7.479 7.479 7.962 -0.483 RESID 83 (I): N 122.828 122.828 113.725 9.103 RESID 83 (I): HA 3.970 3.970 4.432 -0.462 RESID 83 (I): C 177.209 177.209 175.521 1.688 RESID 83 (I): CA 64.305 64.305 61.638 2.667 RESID 83 (I): CB 38.452 38.452 40.235 -1.783 RESID 83 (I): H 7.634 7.634 7.589 0.045 RESID 84 (H): N 118.927 118.927 120.080 -1.153 RESID 84 (H): HA 4.713 4.713 4.933 -0.220 RESID 84 (H): CA 55.487 55.487 54.406 1.081 RESID 84 (H): CB 33.506 33.506 32.239 1.267 RESID 84 (H): H 8.155 8.155 8.410 -0.255 RESID 85 (P): HA 4.456 4.456 4.607 -0.151 RESID 85 (P): C 177.357 177.357 177.222 0.135 RESID 85 (P): CA 64.475 64.475 64.076 0.399 RESID 85 (P): CB 32.489 32.489 32.112 0.377 RESID 86 (E): N 116.314 116.314 117.455 -1.141 RESID 86 (E): HA 4.286 4.286 4.171 0.115 RESID 86 (E): C 177.624 177.624 177.241 0.383 RESID 86 (E): CA 56.619 56.619 56.761 -0.142 RESID 86 (E): CB 29.389 29.389 29.540 -0.151 RESID 86 (E): H 8.938 8.938 7.786 1.152 RESID 87 (Y): N 119.773 119.773 120.278 -0.505 RESID 87 (Y): HA 4.744 4.744 4.176 0.568 RESID 87 (Y): C 174.533 174.533 176.101 -1.568 RESID 87 (Y): CA 59.117 59.117 59.635 -0.518 RESID 87 (Y): CB 38.859 38.859 38.680 0.179 RESID 87 (Y): H 7.447 7.447 7.371 0.076 RESID 88 (M): N 118.298 118.298 117.323 0.975 RESID 88 (M): HA 4.770 4.770 4.710 0.060 RESID 88 (M): C 175.638 175.638 173.936 1.702 RESID 88 (M): CA 53.133 53.133 54.687 -1.554 RESID 88 (M): CB 37.102 37.102 35.353 1.749 RESID 88 (M): H 9.023 9.023 8.372 0.651 RESID 89 (V): N 120.157 120.157 124.469 -4.312 RESID 89 (V): HA 3.330 3.330 3.584 -0.254 RESID 89 (V): C 177.432 177.432 176.803 0.629 RESID 89 (V): CA 65.675 65.675 65.095 0.580 RESID 89 (V): CB 31.321 31.321 30.660 0.661 RESID 89 (V): H 8.313 8.313 8.607 -0.294 RESID 90 (G): N 116.935 116.935 116.476 0.459 RESID 90 (G): C 175.196 175.196 174.199 0.997 RESID 90 (G): CA 44.685 44.685 44.737 -0.052 RESID 90 (G): H 8.551 8.551 8.831 -0.280 RESID 91 (D): N 121.616 121.616 121.697 -0.081 RESID 91 (D): HA 4.790 4.790 4.903 -0.113 RESID 91 (D): C 174.431 174.431 175.089 -0.658 RESID 91 (D): CA 55.011 55.011 53.757 1.254 RESID 91 (D): CB 42.079 42.079 42.290 -0.211 RESID 91 (D): H 8.073 8.073 7.994 0.079 RESID 92 (V): N 118.919 118.919 115.538 3.381 RESID 92 (V): HA 4.709 4.709 4.946 -0.237 RESID 92 (V): C 175.602 175.602 173.894 1.708 RESID 92 (V): CA 61.527 61.527 60.005 1.522 RESID 92 (V): CB 34.110 34.110 34.863 -0.753 RESID 92 (V): H 8.216 8.216 7.991 0.225 RESID 93 (V): N 123.922 123.922 122.102 1.820 RESID 93 (V): HA 4.231 4.231 4.240 -0.009 RESID 93 (V): C 174.105 174.105 173.957 0.148 RESID 93 (V): CA 59.644 59.644 59.010 0.635 RESID 93 (V): CB 34.661 34.661 35.212 -0.551 RESID 93 (V): H 8.812 8.812 7.839 0.973 RESID 94 (E): N 123.605 123.605 128.466 -4.861 RESID 94 (E): HA 5.347 5.347 5.143 0.204 RESID 94 (E): C 175.708 175.708 175.621 0.087 RESID 94 (E): CA 54.979 54.979 55.125 -0.146 RESID 94 (E): CB 31.612 31.612 30.904 0.708 RESID 94 (E): H 8.312 8.312 8.276 0.036 RESID 95 (I): N 123.581 123.581 124.776 -1.195 RESID 95 (I): HA 4.601 4.601 4.426 0.175 RESID 95 (I): C 175.081 175.081 175.491 -0.410 RESID 95 (I): CA 58.601 58.601 59.587 -0.986 RESID 95 (I): CB 41.727 41.727 41.099 0.628 RESID 95 (I): H 9.045 9.045 8.008 1.037 RESID 96 (E): N 128.094 128.094 128.005 0.089 RESID 96 (E): HA 4.098 4.098 4.412 -0.314 RESID 96 (E): C 176.845 176.845 175.777 1.068 RESID 96 (E): CA 57.853 57.853 58.022 -0.169 RESID 96 (E): CB 28.323 28.323 29.384 -1.061 RESID 96 (E): H 9.256 9.256 8.892 0.364 RESID 97 (V): N 118.446 118.446 124.360 -5.914 RESID 97 (V): HA 4.568 4.568 4.228 0.340 RESID 97 (V): C 175.051 175.051 174.809 0.242 RESID 97 (V): CA 59.796 59.796 61.220 -1.424 RESID 97 (V): CB 32.399 32.399 33.040 -0.641 RESID 97 (V): H 8.609 8.609 8.883 -0.274 RESID 98 (T): N 119.118 119.118 119.087 0.031 RESID 98 (T): HA 3.320 3.320 3.955 -0.635 RESID 98 (T): CA 61.628 61.628 59.586 2.042 RESID 98 (T): CB 70.031 70.031 69.311 0.720 RESID 98 (T): H 7.396 7.396 7.474 -0.078 RESID 99 (P): HA 4.458 4.458 4.647 -0.189 RESID 99 (P): CA 62.348 62.348 62.517 -0.169 RESID 99 (P): CB 33.182 33.182 32.622 0.560 RESID 100 (K): HA 4.126 4.126 4.200 -0.074 RESID 100 (K): CA 58.773 58.773 57.983 0.790 RESID 100 (K): CB 32.195 32.195 32.352 -0.157 RESID 101 (D): HA 4.924 4.924 4.807 0.117 RESID 101 (D): C 176.884 176.884 176.567 0.317 RESID 101 (D): CA 54.134 54.134 54.089 0.045 RESID 101 (D): CB 40.272 40.272 40.708 -0.436 RESID 102 (F): N 118.703 118.703 121.664 -2.961 RESID 102 (F): HA 4.295 4.295 4.250 0.045 RESID 102 (F): C 176.477 176.477 177.018 -0.541 RESID 102 (F): CA 60.748 60.748 60.139 0.609 RESID 102 (F): CB 39.667 39.667 39.158 0.509 RESID 102 (F): H 7.862 7.862 7.712 0.150 RESID 103 (G): CA 47.430 47.430 47.295 0.135 RESID 104 (R): N 121.819 121.819 120.544 1.275 RESID 104 (R): HA 4.176 4.176 4.191 -0.015 RESID 104 (R): C 178.912 178.912 178.492 0.420 RESID 104 (R): CA 59.235 59.235 57.772 1.463 RESID 104 (R): CB 30.000 30.000 30.196 -0.196 RESID 104 (R): H 7.809 7.809 7.528 0.281 RESID 105 (I): N 120.331 120.331 120.633 -0.302 RESID 105 (I): HA 3.836 3.836 3.667 0.169 RESID 105 (I): C 179.206 179.206 177.732 1.474 RESID 105 (I): CA 63.025 63.025 64.749 -1.724 RESID 105 (I): CB 38.127 38.127 37.352 0.775 RESID 105 (I): H 7.203 7.203 7.448 -0.245 RESID 106 (A): N 124.867 124.867 121.961 2.906 RESID 106 (A): HA 3.665 3.665 3.551 0.114 RESID 106 (A): C 178.590 178.590 178.954 -0.364 RESID 106 (A): CA 54.842 54.842 55.255 -0.414 RESID 106 (A): CB 18.659 18.659 17.676 0.983 RESID 106 (A): H 8.813 8.813 8.203 0.610 RESID 107 (A): N 119.597 119.597 120.832 -1.235 RESID 107 (A): HA 4.014 4.014 3.958 0.056 RESID 107 (A): C 180.214 180.214 179.615 0.599 RESID 107 (A): CA 55.454 55.454 54.872 0.582 RESID 107 (A): CB 18.260 18.260 17.969 0.291 RESID 107 (A): H 8.012 8.012 7.617 0.395 RESID 108 (Q): N 116.896 116.896 118.364 -1.468 RESID 108 (Q): HA 4.054 4.054 3.981 0.073 RESID 108 (Q): C 178.784 178.784 178.580 0.204 RESID 108 (Q): CA 58.705 58.705 59.042 -0.337 RESID 108 (Q): CB 28.647 28.647 28.737 -0.090 RESID 108 (Q): H 7.498 7.498 8.046 -0.548 RESID 109 (T): N 117.495 117.495 116.052 1.443 RESID 109 (T): HA 3.917 3.917 4.082 -0.165 RESID 109 (T): C 175.732 175.732 176.113 -0.381 RESID 109 (T): CA 66.989 66.989 65.390 1.599 RESID 109 (T): CB 68.766 68.766 68.809 -0.043 RESID 109 (T): H 8.203 8.203 8.103 0.100 RESID 110 (A): N 122.308 122.308 124.579 -2.271 RESID 110 (A): HA 3.854 3.854 4.039 -0.185 RESID 110 (A): C 178.380 178.380 178.855 -0.475 RESID 110 (A): CA 55.903 55.903 55.025 0.878 RESID 110 (A): CB 18.524 18.524 18.446 0.078 RESID 110 (A): H 8.668 8.668 8.108 0.560 RESID 111 (K): N 115.552 115.552 118.244 -2.692 RESID 111 (K): HA 3.923 3.923 3.977 -0.054 RESID 111 (K): C 179.111 179.111 178.546 0.565 RESID 111 (K): CA 59.825 59.825 59.100 0.725 RESID 111 (K): CB 32.251 32.251 31.743 0.508 RESID 111 (K): H 7.642 7.642 8.469 -0.827 RESID 112 (Q): N 120.178 120.178 119.348 0.830 RESID 112 (Q): HA 4.060 4.060 4.099 -0.039 RESID 112 (Q): C 178.355 178.355 178.098 0.257 RESID 112 (Q): CA 59.240 59.240 58.476 0.764 RESID 112 (Q): CB 28.250 28.250 27.898 0.352 RESID 112 (Q): H 7.798 7.798 7.689 0.109 RESID 113 (V): N 119.799 119.799 119.800 -0.001 RESID 113 (V): HA 3.705 3.705 4.091 -0.386 RESID 113 (V): C 178.303 178.303 178.260 0.043 RESID 113 (V): CA 66.277 66.277 65.162 1.115 RESID 113 (V): CB 31.954 31.954 31.745 0.209 RESID 113 (V): H 8.105 8.105 7.354 0.751 RESID 114 (V): N 118.265 118.265 117.004 1.261 RESID 114 (V): HA 3.392 3.392 3.553 -0.161 RESID 114 (V): C 177.360 177.360 178.033 -0.673 RESID 114 (V): CA 67.832 67.832 66.582 1.250 RESID 114 (V): CB 31.801 31.801 31.024 0.777 RESID 114 (V): H 8.180 8.180 7.749 0.431 RESID 115 (T): N 113.460 113.460 115.340 -1.880 RESID 115 (T): HA 3.856 3.856 3.877 -0.021 RESID 115 (T): C 176.529 176.529 177.011 -0.482 RESID 115 (T): CA 66.706 66.706 66.981 -0.275 RESID 115 (T): CB 69.008 69.008 68.350 0.658 RESID 115 (T): H 8.143 8.143 8.358 -0.215 RESID 116 (Q): N 120.129 120.129 120.133 -0.004 RESID 116 (Q): HA 4.054 4.054 4.027 0.027 RESID 116 (Q): C 178.100 178.100 178.492 -0.392 RESID 116 (Q): CA 58.950 58.950 58.963 -0.013 RESID 116 (Q): CB 28.244 28.244 28.387 -0.144 RESID 116 (Q): H 7.936 7.936 7.533 0.403 RESID 117 (R): N 117.838 117.838 118.721 -0.883 RESID 117 (R): HA 4.174 4.174 4.093 0.081 RESID 117 (R): C 179.138 179.138 178.905 0.233 RESID 117 (R): CA 57.461 57.461 58.136 -0.675 RESID 117 (R): CB 29.548 29.548 29.365 0.183 RESID 117 (R): H 8.240 8.240 7.667 0.573 RESID 118 (V): N 120.278 120.278 118.706 1.572 RESID 118 (V): HA 3.709 3.709 3.770 -0.061 RESID 118 (V): C 177.597 177.597 177.825 -0.228 RESID 118 (V): CA 66.246 66.246 66.064 0.182 RESID 118 (V): CB 31.785 31.785 31.223 0.562 RESID 118 (V): H 8.480 8.480 7.896 0.584 RESID 119 (R): N 120.197 120.197 119.315 0.882 RESID 119 (R): HA 4.173 4.173 4.090 0.083 RESID 119 (R): C 178.864 178.864 178.291 0.573 RESID 119 (R): CA 58.772 58.772 57.902 0.870 RESID 119 (R): CB 29.873 29.873 29.460 0.413 RESID 119 (R): H 7.899 7.899 7.917 -0.018 RESID 120 (E): N 118.768 118.768 119.226 -0.458 RESID 120 (E): HA 4.110 4.110 4.172 -0.062 RESID 120 (E): C 177.823 177.823 179.647 -1.824 RESID 120 (E): CA 58.223 58.223 58.811 -0.588 RESID 120 (E): CB 29.854 29.854 29.454 0.400 RESID 120 (E): H 8.084 8.084 7.794 0.290 RESID 121 (A): N 121.984 121.984 122.393 -0.409 RESID 121 (A): HA 4.296 4.296 4.076 0.220 RESID 121 (A): C 178.586 178.586 178.690 -0.104 RESID 121 (A): CA 53.475 53.475 54.795 -1.320 RESID 121 (A): CB 18.856 18.856 18.648 0.208 RESID 121 (A): H 7.810 7.810 8.171 -0.361 RESID 122 (E): N 118.229 118.229 114.533 3.696 RESID 122 (E): HA 4.241 4.241 4.398 -0.157 RESID 122 (E): C 176.839 176.839 176.794 0.045 RESID 122 (E): CA 57.118 57.118 55.667 1.450 RESID 122 (E): CB 30.018 30.018 29.532 0.486 RESID 122 (E): H 7.938 7.938 7.799 0.139 RESID 123 (R): N 120.601 120.601 120.932 -0.331 RESID 123 (R): HA 4.348 4.348 4.148 0.200 RESID 123 (R): C 176.071 176.071 176.396 -0.325 RESID 123 (R): CA 56.510 56.510 57.890 -1.380 RESID 123 (R): CB 30.765 30.765 30.750 0.015 RESID 123 (R): H 7.977 7.977 7.777 0.200 N HA C CA CB H RESID 5 (L): 4.658 0.195 -0.046 0.375 0.149 -0.057 RESID 6 (L): -0.927 0.018 1.321 0.562 -0.610 0.083 RESID 7 (D): 2.457 -0.028 0.846 1.415 -0.590 0.759 RESID 8 (A): -0.878 0.203 1.356 -0.206 -0.809 0.082 RESID 9 (L): 0.072 0.213 0.082 -0.224 -0.338 0.521 RESID 10 (T): 3.528 0.437 -0.538 2.802 -1.481 0.866 RESID 11 (I): 0.217 0.073 -0.091 -0.393 0.178 -0.305 RESID 12 (L): 1.376 0.055 -0.004 0.648 1.363 0.268 RESID 13 (E): 1.780 0.189 1.529 1.041 1.224 0.279 RESID 14 (K): 0.745 0.087 ----- 0.940 0.177 0.335 RESID 15 (E): ----- -0.689 ----- 0.945 1.418 ----- RESID 16 (K): ----- 0.383 ----- -1.006 0.614 ----- RESID 17 (G): ----- ----- ----- 0.565 ----- ----- RESID 18 (I): 1.728 -0.371 0.748 0.909 -1.721 0.857 RESID 19 (S): 2.686 -0.536 ----- 0.975 -1.904 -0.014 RESID 20 (K): -0.618 0.081 0.255 0.449 0.196 0.107 RESID 21 (E): -2.219 -0.120 0.050 0.501 0.109 -0.205 RESID 22 (I): 1.135 -0.056 1.701 0.017 -0.564 -0.033 RESID 23 (I): -0.043 0.003 -0.108 0.807 -0.336 0.431 RESID 24 (I): 2.080 -0.088 -0.054 0.516 -0.104 0.425 RESID 25 (E): 0.823 -0.117 0.755 1.154 0.026 0.010 RESID 26 (A): -0.277 0.181 1.775 0.182 -0.475 -0.066 RESID 27 (I): 2.569 -0.080 -0.274 1.014 -0.109 1.133 RESID 28 (E): 0.751 -0.278 -0.127 1.974 0.712 1.210 RESID 29 (A): -2.781 0.241 1.648 0.518 -0.114 0.202 RESID 30 (A): 0.376 0.157 1.750 -0.059 0.338 0.582 RESID 31 (L): -0.224 0.273 0.078 -1.556 0.329 1.345 RESID 32 (I): 3.702 0.037 0.561 0.678 -0.085 -0.158 RESID 33 (S): -1.528 0.071 0.476 0.478 -0.437 -0.191 RESID 34 (A): -1.891 0.070 1.541 0.359 -0.069 0.310 RESID 35 (Y): 1.333 -0.039 -0.086 2.481 -1.106 0.636 RESID 36 (K): 0.399 -0.001 -0.151 0.792 0.219 0.700 RESID 37 (R): -0.719 -0.008 -0.578 0.265 1.079 0.382 RESID 38 (N): -5.123 0.269 -1.291 -0.589 3.278 -0.222 RESID 39 (F): -0.988 -0.230 ----- 3.171 1.288 0.637 RESID 40 (N): ----- -0.525 ----- 3.780 ----- ----- RESID 41 (Q): ----- -0.217 -0.329 0.952 0.632 ----- RESID 42 (A): -0.992 0.115 -0.543 -0.231 0.952 -0.241 RESID 43 (Q): 1.891 -0.272 1.280 1.579 -1.025 -0.184 RESID 44 (N): 0.378 0.373 0.173 -0.950 -1.092 0.590 RESID 45 (V): -2.208 1.087 1.214 -2.464 0.483 -0.403 RESID 46 (R): -2.596 -0.164 -0.615 -0.565 0.960 0.092 RESID 47 (V): -2.485 0.171 -2.156 -0.370 0.411 0.005 RESID 48 (D): 1.883 0.061 -0.934 -0.449 1.488 0.775 RESID 49 (L): 4.466 0.201 -1.158 -0.510 -0.222 0.817 RESID 50 (N): 1.267 -0.385 1.235 1.601 0.841 -0.249 RESID 51 (R): 1.242 -0.321 -0.695 -0.281 0.048 0.352 RESID 52 (E): -1.903 0.127 0.684 -0.408 1.327 0.099 RESID 53 (T): -2.484 -0.115 1.265 0.800 1.426 0.555 RESID 54 (G): 1.198 ----- -1.564 -0.870 ----- 0.471 RESID 55 (S): 0.074 -0.381 1.124 1.439 -1.282 0.127 RESID 56 (I): 5.136 0.504 1.013 -0.426 -2.073 0.041 RESID 57 (R): -1.470 0.148 0.235 0.494 2.693 0.458 RESID 58 (V): -2.154 0.386 0.096 -0.902 1.439 0.365 RESID 59 (F): -1.927 -0.386 -0.064 1.599 -0.292 0.337 RESID 60 (A): -0.206 0.263 -0.216 -0.428 1.986 0.733 RESID 61 (R): -3.391 0.199 1.097 -0.361 0.818 -0.393 RESID 62 (K): -1.005 0.300 -1.239 -0.549 2.530 1.103 RESID 63 (D): -2.370 0.276 -0.551 -0.026 1.266 -0.460 RESID 64 (V): -3.763 -0.026 1.506 -0.547 -0.544 0.489 RESID 65 (V): -0.945 0.452 -0.108 -0.715 0.492 0.161 RESID 66 (D): -1.770 0.178 0.371 0.429 0.470 0.006 RESID 67 (E): 0.646 -0.212 -2.064 0.118 -0.792 -0.165 RESID 68 (V): 2.176 -0.354 0.310 -0.694 0.916 0.022 RESID 69 (Y): 2.690 0.022 0.589 1.007 -0.629 1.273 RESID 70 (D): 0.023 -0.171 0.544 -0.164 0.811 0.565 RESID 71 (Q): 1.282 0.358 -1.100 -0.705 -0.720 0.377 RESID 72 (R): 1.348 0.113 2.202 0.775 -0.512 0.562 RESID 73 (L): 2.917 -0.049 0.895 -0.263 2.497 -0.011 RESID 74 (E): -3.258 0.667 -0.837 -0.813 1.552 -0.329 RESID 75 (I): -1.683 0.077 -1.633 -1.950 0.291 0.332 RESID 76 (S): -0.647 -0.416 0.250 -0.167 0.804 0.173 RESID 77 (I): -6.773 0.159 -0.954 -1.998 -0.310 0.151 RESID 78 (E): 3.670 0.061 1.388 1.313 0.080 -0.038 RESID 79 (E): -0.470 -0.095 1.325 0.532 -0.205 0.297 RESID 80 (A): 0.874 -0.151 -0.112 0.831 0.820 1.161 RESID 81 (Q): -1.064 0.450 0.102 -0.414 -1.300 0.928 RESID 82 (G): -1.102 ----- -0.147 -0.627 ----- -0.483 RESID 83 (I): 9.103 -0.462 1.688 2.667 -1.783 0.045 RESID 84 (H): -1.153 -0.220 ----- 1.081 1.267 -0.255 RESID 85 (P): ----- -0.151 0.135 0.399 0.377 ----- RESID 86 (E): -1.141 0.115 0.383 -0.142 -0.151 1.152 RESID 87 (Y): -0.505 0.568 -1.568 -0.518 0.179 0.076 RESID 88 (M): 0.975 0.060 1.702 -1.554 1.749 0.651 RESID 89 (V): -4.312 -0.254 0.629 0.580 0.661 -0.294 RESID 90 (G): 0.459 ----- 0.997 -0.052 ----- -0.280 RESID 91 (D): -0.081 -0.113 -0.658 1.254 -0.211 0.079 RESID 92 (V): 3.381 -0.237 1.708 1.522 -0.753 0.225 RESID 93 (V): 1.820 -0.009 0.148 0.635 -0.551 0.973 RESID 94 (E): -4.861 0.204 0.087 -0.146 0.708 0.036 RESID 95 (I): -1.195 0.175 -0.410 -0.986 0.628 1.037 RESID 96 (E): 0.089 -0.314 1.068 -0.169 -1.061 0.364 RESID 97 (V): -5.914 0.340 0.242 -1.424 -0.641 -0.274 RESID 98 (T): 0.031 -0.635 ----- 2.042 0.720 -0.078 RESID 99 (P): ----- -0.189 ----- -0.169 0.560 ----- RESID 100 (K): ----- -0.074 ----- 0.790 -0.157 ----- RESID 101 (D): ----- 0.117 0.317 0.045 -0.436 ----- RESID 102 (F): -2.961 0.045 -0.541 0.609 0.509 0.150 RESID 103 (G): ----- ----- ----- 0.135 ----- ----- RESID 104 (R): 1.275 -0.015 0.420 1.463 -0.196 0.281 RESID 105 (I): -0.302 0.169 1.474 -1.724 0.775 -0.245 RESID 106 (A): 2.906 0.114 -0.364 -0.414 0.983 0.610 RESID 107 (A): -1.235 0.056 0.599 0.582 0.291 0.395 RESID 108 (Q): -1.468 0.073 0.204 -0.337 -0.090 -0.548 RESID 109 (T): 1.443 -0.165 -0.381 1.599 -0.043 0.100 RESID 110 (A): -2.271 -0.185 -0.475 0.878 0.078 0.560 RESID 111 (K): -2.692 -0.054 0.565 0.725 0.508 -0.827 RESID 112 (Q): 0.830 -0.039 0.257 0.764 0.352 0.109 RESID 113 (V): -0.001 -0.386 0.043 1.115 0.209 0.751 RESID 114 (V): 1.261 -0.161 -0.673 1.250 0.777 0.431 RESID 115 (T): -1.880 -0.021 -0.482 -0.275 0.658 -0.215 RESID 116 (Q): -0.004 0.027 -0.392 -0.013 -0.144 0.403 RESID 117 (R): -0.883 0.081 0.233 -0.675 0.183 0.573 RESID 118 (V): 1.572 -0.061 -0.228 0.182 0.562 0.584 RESID 119 (R): 0.882 0.083 0.573 0.870 0.413 -0.018 RESID 120 (E): -0.458 -0.062 -1.824 -0.588 0.400 0.290 RESID 121 (A): -0.409 0.220 -0.104 -1.320 0.208 -0.361 RESID 122 (E): 3.696 -0.157 0.045 1.450 0.486 0.139 RESID 123 (R): -0.331 0.200 -0.325 -1.380 0.015 0.200 DATA CS_STAT_INFO N RMS: 2.365 ppm Count: 109 Average Difference: 0.033 +/- 2.376 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 125 Average Difference: -0.039 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 108 Average Difference: -0.200 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 120 Average Difference: -0.267 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 114 Average Difference: -0.234 +/- 0.937 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 109 Average Difference: -0.259 +/- 0.444 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.121 0.017 RESID 4 (E): C 179.152 179.152 177.695 1.457 RESID 4 (E): CA 59.566 59.566 59.019 0.547 RESID 4 (E): CB 29.407 29.407 29.325 0.082 RESID 5 (L): N 121.360 121.360 116.866 4.494 RESID 5 (L): HA 4.195 4.195 4.080 0.115 RESID 5 (L): C 178.179 178.179 178.253 -0.074 RESID 5 (L): CA 57.830 57.830 57.574 0.256 RESID 5 (L): CB 41.630 41.630 41.202 0.428 RESID 5 (L): H 7.877 7.877 7.933 -0.056 RESID 6 (L): N 118.058 118.058 119.317 -1.259 RESID 6 (L): HA 3.919 3.919 3.859 0.060 RESID 6 (L): C 180.274 180.274 179.142 1.132 RESID 6 (L): CA 58.221 58.221 57.690 0.531 RESID 6 (L): CB 40.684 40.684 41.171 -0.487 RESID 6 (L): H 7.685 7.685 7.552 0.133 RESID 7 (D): N 120.662 120.662 118.217 2.445 RESID 7 (D): HA 4.416 4.416 4.413 0.003 RESID 7 (D): C 178.738 178.738 177.843 0.895 RESID 7 (D): CA 57.519 57.519 56.480 1.039 RESID 7 (D): CB 40.167 40.167 40.885 -0.718 RESID 7 (D): H 8.427 8.427 7.697 0.730 RESID 8 (A): N 122.612 122.612 123.027 -0.415 RESID 8 (A): HA 4.146 4.146 4.020 0.126 RESID 8 (A): C 180.787 180.787 179.844 0.943 RESID 8 (A): CA 55.165 55.165 55.160 0.005 RESID 8 (A): CB 17.711 17.711 18.329 -0.619 RESID 8 (A): H 7.847 7.847 7.356 0.491 RESID 9 (L): N 116.977 116.977 117.653 -0.676 RESID 9 (L): HA 4.115 4.115 3.857 0.258 RESID 9 (L): C 179.510 179.510 179.438 0.072 RESID 9 (L): CA 57.468 57.468 58.152 -0.684 RESID 9 (L): CB 41.203 41.203 41.434 -0.231 RESID 9 (L): H 8.256 8.256 7.856 0.400 RESID 10 (T): N 118.764 118.764 116.013 2.751 RESID 10 (T): HA 4.487 4.487 3.878 0.609 RESID 10 (T): C 176.567 176.567 176.885 -0.318 RESID 10 (T): CA 68.768 68.768 66.634 2.134 RESID 10 (T): CB 66.961 66.961 68.458 -1.497 RESID 10 (T): H 8.218 8.218 7.394 0.824 RESID 11 (I): N 122.555 122.555 119.698 2.857 RESID 11 (I): HA 3.779 3.779 3.745 0.034 RESID 11 (I): C 177.793 177.793 177.203 0.590 RESID 11 (I): CA 64.695 64.695 64.823 -0.128 RESID 11 (I): CB 37.856 37.856 37.687 0.169 RESID 11 (I): H 7.632 7.632 7.739 -0.107 RESID 12 (L): N 120.469 120.469 117.890 2.579 RESID 12 (L): HA 4.065 4.065 4.035 0.030 RESID 12 (L): C 179.139 179.139 179.010 0.129 RESID 12 (L): CA 57.944 57.944 56.817 1.127 RESID 12 (L): CB 42.170 42.170 41.485 0.685 RESID 12 (L): H 7.951 7.951 7.453 0.498 RESID 13 (E): N 119.669 119.669 120.087 -0.418 RESID 13 (E): HA 4.183 4.183 3.997 0.186 RESID 13 (E): C 179.007 179.007 177.910 1.097 RESID 13 (E): CA 59.703 59.703 58.933 0.770 RESID 13 (E): CB 30.110 30.110 29.417 0.693 RESID 13 (E): H 8.003 8.003 8.045 -0.042 RESID 14 (K): N 118.935 118.935 116.776 2.159 RESID 14 (K): HA 4.124 4.124 4.081 0.043 RESID 14 (K): CA 58.847 58.847 57.615 1.232 RESID 14 (K): CB 33.053 33.053 32.200 0.853 RESID 14 (K): H 7.862 7.862 7.352 0.510 RESID 15 (E): HA 3.693 3.693 4.324 -0.631 RESID 15 (E): CA 56.688 56.688 55.681 1.007 RESID 15 (E): CB 32.204 32.204 30.202 2.002 RESID 16 (K): HA 4.678 4.678 4.392 0.286 RESID 16 (K): CA 55.135 55.135 55.728 -0.594 RESID 16 (K): CB 34.049 34.049 33.305 0.744 RESID 17 (G): CA 46.541 46.541 45.306 1.235 RESID 18 (I): N 115.364 115.364 122.275 -6.911 RESID 18 (I): HA 4.079 4.079 4.213 -0.134 RESID 18 (I): C 174.751 174.751 175.104 -0.353 RESID 18 (I): CA 60.333 60.333 59.556 0.777 RESID 18 (I): CB 39.044 39.044 36.755 2.288 RESID 18 (I): H 8.203 8.203 7.801 0.402 RESID 19 (S): N 119.891 119.891 119.583 0.308 RESID 19 (S): HA 4.362 4.362 4.394 -0.032 RESID 19 (S): CA 58.476 58.476 58.967 -0.491 RESID 19 (S): CB 63.533 63.533 63.601 -0.068 RESID 19 (S): H 8.253 8.253 8.258 -0.005 RESID 20 (K): N 124.782 124.782 126.626 -1.844 RESID 20 (K): HA 4.137 4.137 4.036 0.101 RESID 20 (K): C 177.889 177.889 178.023 -0.134 RESID 20 (K): CA 59.485 59.485 58.865 0.620 RESID 20 (K): CB 32.711 32.711 32.042 0.669 RESID 20 (K): H 8.918 8.918 8.945 -0.027 RESID 21 (E): N 117.831 117.831 118.472 -0.641 RESID 21 (E): HA 3.957 3.957 4.059 -0.102 RESID 21 (E): C 178.822 178.822 178.766 0.056 RESID 21 (E): CA 59.529 59.529 59.270 0.259 RESID 21 (E): CB 29.237 29.237 29.257 -0.020 RESID 21 (E): H 8.361 8.361 8.566 -0.205 RESID 22 (I): N 118.690 118.690 118.075 0.615 RESID 22 (I): HA 3.884 3.884 3.906 -0.022 RESID 22 (I): C 179.247 179.247 177.834 1.413 RESID 22 (I): CA 63.735 63.735 64.016 -0.281 RESID 22 (I): CB 37.415 37.415 38.077 -0.662 RESID 22 (I): H 7.353 7.353 7.427 -0.074 RESID 23 (I): N 120.880 120.880 121.433 -0.553 RESID 23 (I): HA 3.733 3.733 3.662 0.071 RESID 23 (I): C 177.817 177.817 177.709 0.108 RESID 23 (I): CA 64.172 64.172 63.247 0.925 RESID 23 (I): CB 36.473 36.473 36.954 -0.481 RESID 23 (I): H 7.571 7.571 7.562 0.009 RESID 24 (I): N 121.460 121.460 119.636 1.824 RESID 24 (I): HA 3.486 3.486 3.557 -0.071 RESID 24 (I): C 177.759 177.759 177.932 -0.173 RESID 24 (I): CA 66.641 66.641 66.175 0.466 RESID 24 (I): CB 37.307 37.307 37.478 -0.171 RESID 24 (I): H 8.709 8.709 7.764 0.945 RESID 25 (E): N 119.323 119.323 118.553 0.770 RESID 25 (E): HA 4.177 4.177 4.208 -0.031 RESID 25 (E): C 179.348 179.348 178.536 0.812 RESID 25 (E): CA 59.951 59.951 58.998 0.953 RESID 25 (E): CB 29.340 29.340 29.232 0.108 RESID 25 (E): H 8.048 8.048 8.113 -0.065 RESID 26 (A): N 122.390 122.390 122.752 -0.362 RESID 26 (A): HA 4.325 4.325 4.097 0.228 RESID 26 (A): C 181.440 181.440 179.747 1.693 RESID 26 (A): CA 54.935 54.935 54.931 0.004 RESID 26 (A): CB 17.834 17.834 18.296 -0.462 RESID 26 (A): H 7.768 7.768 7.703 0.065 RESID 27 (I): N 122.342 122.342 119.129 3.213 RESID 27 (I): HA 3.575 3.575 3.606 -0.031 RESID 27 (I): C 177.541 177.541 178.073 -0.532 RESID 27 (I): CA 66.536 66.536 65.579 0.957 RESID 27 (I): CB 37.886 37.886 37.677 0.209 RESID 27 (I): H 8.805 8.805 7.570 1.235 RESID 28 (E): N 120.188 120.188 119.576 0.612 RESID 28 (E): HA 3.687 3.687 3.871 -0.184 RESID 28 (E): C 178.707 178.707 178.908 -0.201 RESID 28 (E): CA 61.458 61.458 59.838 1.620 RESID 28 (E): CB 29.624 29.624 29.245 0.379 RESID 28 (E): H 8.882 8.882 7.739 1.143 RESID 29 (A): N 119.293 119.293 120.701 -1.408 RESID 29 (A): HA 4.214 4.214 4.059 0.155 RESID 29 (A): C 181.200 181.200 179.556 1.644 RESID 29 (A): CA 55.435 55.435 54.994 0.441 RESID 29 (A): CB 18.090 18.090 18.159 -0.069 RESID 29 (A): H 8.065 8.065 7.920 0.145 RESID 30 (A): N 121.729 121.729 121.763 -0.034 RESID 30 (A): HA 4.307 4.307 4.182 0.125 RESID 30 (A): C 181.315 181.315 179.674 1.641 RESID 30 (A): CA 54.594 54.594 54.716 -0.122 RESID 30 (A): CB 18.704 18.704 18.269 0.435 RESID 30 (A): H 8.099 8.099 7.260 0.839 RESID 31 (L): N 120.900 120.900 120.518 0.382 RESID 31 (L): HA 4.347 4.347 4.132 0.215 RESID 31 (L): C 179.137 179.137 179.281 -0.144 RESID 31 (L): CA 57.569 57.569 57.994 -0.425 RESID 31 (L): CB 42.353 42.353 41.150 1.203 RESID 31 (L): H 8.863 8.863 8.011 0.852 RESID 32 (I): N 122.410 122.410 119.138 3.272 RESID 32 (I): HA 3.699 3.699 3.641 0.058 RESID 32 (I): C 178.303 178.303 177.879 0.424 RESID 32 (I): CA 66.066 66.066 65.306 0.759 RESID 32 (I): CB 37.882 37.882 37.897 -0.015 RESID 32 (I): H 8.234 8.234 8.386 -0.152 RESID 33 (S): N 114.201 114.201 115.360 -1.159 RESID 33 (S): HA 4.311 4.311 4.114 0.197 RESID 33 (S): C 177.012 177.012 176.586 0.426 RESID 33 (S): CA 61.860 61.860 61.871 -0.011 RESID 33 (S): CB 62.508 62.508 62.992 -0.484 RESID 33 (S): H 7.558 7.558 7.732 -0.174 RESID 34 (A): N 122.893 122.893 124.011 -1.118 RESID 34 (A): HA 4.215 4.215 4.106 0.109 RESID 34 (A): C 180.814 180.814 179.282 1.532 RESID 34 (A): CA 55.283 55.283 54.997 0.286 RESID 34 (A): CB 18.273 18.273 18.428 -0.155 RESID 34 (A): H 8.409 8.409 8.030 0.379 RESID 35 (Y): N 120.259 120.259 118.475 1.784 RESID 35 (Y): HA 4.393 4.393 4.506 -0.113 RESID 35 (Y): C 177.892 177.892 177.018 0.874 RESID 35 (Y): CA 63.071 63.071 60.279 2.792 RESID 35 (Y): CB 38.021 38.021 39.296 -1.275 RESID 35 (Y): H 8.975 8.975 8.014 0.961 RESID 36 (K): N 120.942 120.942 121.912 -0.970 RESID 36 (K): HA 4.032 4.032 4.006 0.026 RESID 36 (K): C 177.797 177.797 178.259 -0.462 RESID 36 (K): CA 59.900 59.900 59.604 0.296 RESID 36 (K): CB 32.429 32.429 32.692 -0.263 RESID 36 (K): H 8.654 8.654 8.159 0.495 RESID 37 (R): N 115.139 115.139 116.482 -1.343 RESID 37 (R): HA 4.101 4.101 4.034 0.067 RESID 37 (R): C 177.517 177.517 178.467 -0.950 RESID 37 (R): CA 58.276 58.276 58.362 -0.086 RESID 37 (R): CB 31.014 31.014 29.059 1.954 RESID 37 (R): H 8.138 8.138 8.359 -0.221 RESID 38 (N): N 112.555 112.555 117.195 -4.640 RESID 38 (N): HA 4.540 4.540 4.365 0.175 RESID 38 (N): C 173.994 173.994 175.040 -1.046 RESID 38 (N): CA 54.722 54.722 55.563 -0.841 RESID 38 (N): CB 42.077 42.077 38.994 3.083 RESID 38 (N): H 7.426 7.426 8.295 -0.869 RESID 39 (F): N 116.711 116.711 115.335 1.376 RESID 39 (F): HA 4.569 4.569 4.615 -0.046 RESID 39 (F): CA 58.913 58.913 57.253 1.660 RESID 39 (F): CB 39.781 39.781 39.116 0.665 RESID 39 (F): H 7.959 7.959 7.347 0.612 RESID 40 (N): HA 4.018 4.018 4.643 -0.625 RESID 40 (N): CA 58.944 58.944 54.782 4.162 RESID 41 (Q): HA 4.298 4.298 4.144 0.154 RESID 41 (Q): C 175.237 175.237 176.154 -0.917 RESID 41 (Q): CA 57.360 57.360 58.117 -0.757 RESID 41 (Q): CB 28.724 28.724 28.263 0.461 RESID 42 (A): N 120.514 120.514 117.887 2.627 RESID 42 (A): HA 4.622 4.622 4.251 0.371 RESID 42 (A): C 175.922 175.922 177.081 -1.159 RESID 42 (A): CA 51.841 51.841 53.213 -1.372 RESID 42 (A): CB 21.576 21.576 19.308 2.268 RESID 42 (A): H 7.817 7.817 8.333 -0.516 RESID 43 (Q): N 117.594 117.594 114.215 3.379 RESID 43 (Q): HA 4.265 4.265 4.529 -0.264 RESID 43 (Q): C 174.942 174.942 173.948 0.994 RESID 43 (Q): CA 57.047 57.047 54.961 2.086 RESID 43 (Q): CB 30.863 30.863 31.322 -0.459 RESID 43 (Q): H 7.400 7.400 7.443 -0.043 RESID 44 (N): N 120.467 120.467 119.989 0.478 RESID 44 (N): HA 5.005 5.005 4.718 0.287 RESID 44 (N): C 174.365 174.365 174.469 -0.104 RESID 44 (N): CA 52.381 52.381 52.881 -0.500 RESID 44 (N): CB 38.177 38.177 39.269 -1.092 RESID 44 (N): H 9.123 9.123 8.624 0.499 RESID 45 (V): N 115.479 115.479 116.944 -1.465 RESID 45 (V): HA 5.376 5.376 4.237 1.139 RESID 45 (V): C 174.908 174.908 173.880 1.028 RESID 45 (V): CA 59.022 59.022 61.760 -2.738 RESID 45 (V): CB 35.776 35.776 34.154 1.622 RESID 45 (V): H 7.732 7.732 8.020 -0.288 RESID 46 (R): N 121.146 121.146 124.271 -3.125 RESID 46 (R): HA 4.566 4.566 4.744 -0.178 RESID 46 (R): C 173.790 173.790 174.472 -0.682 RESID 46 (R): CA 54.762 54.762 54.381 0.381 RESID 46 (R): CB 33.946 33.946 32.010 1.936 RESID 46 (R): H 8.850 8.850 8.713 0.137 RESID 47 (V): N 122.339 122.339 124.394 -2.055 RESID 47 (V): HA 4.741 4.741 4.644 0.097 RESID 47 (V): C 173.541 173.541 175.826 -2.285 RESID 47 (V): CA 60.893 60.893 61.563 -0.670 RESID 47 (V): CB 33.563 33.563 32.982 0.581 RESID 47 (V): H 8.444 8.444 8.392 0.052 RESID 48 (D): N 127.701 127.701 124.073 3.628 RESID 48 (D): HA 4.946 4.946 4.905 0.041 RESID 48 (D): C 173.744 173.744 174.704 -0.960 RESID 48 (D): CA 52.651 52.651 52.666 -0.015 RESID 48 (D): CB 45.225 45.225 44.105 1.120 RESID 48 (D): H 9.068 9.068 8.443 0.625 RESID 49 (L): N 130.945 130.945 126.618 4.327 RESID 49 (L): HA 4.774 4.774 4.663 0.111 RESID 49 (L): C 174.531 174.531 175.423 -0.892 RESID 49 (L): CA 54.337 54.337 54.359 -0.022 RESID 49 (L): CB 43.192 43.192 42.989 0.204 RESID 49 (L): H 9.369 9.369 8.780 0.589 RESID 50 (N): N 126.268 126.268 126.420 -0.152 RESID 50 (N): HA 4.629 4.629 4.969 -0.340 RESID 50 (N): C 176.602 176.602 175.529 1.073 RESID 50 (N): CA 54.048 54.048 52.339 1.709 RESID 50 (N): CB 39.891 39.891 38.964 0.927 RESID 50 (N): H 8.672 8.672 9.058 -0.386 RESID 51 (R): N 125.897 125.897 124.590 1.307 RESID 51 (R): HA 3.789 3.789 4.083 -0.294 RESID 51 (R): C 175.681 175.681 176.401 -0.720 RESID 51 (R): CA 58.162 58.162 58.399 -0.237 RESID 51 (R): CB 29.944 29.944 29.814 0.130 RESID 51 (R): H 8.984 8.984 8.414 0.570 RESID 52 (E): N 116.733 116.733 118.766 -2.033 RESID 52 (E): HA 4.368 4.368 4.207 0.161 RESID 52 (E): C 178.049 178.049 177.441 0.608 RESID 52 (E): CA 58.048 58.048 58.371 -0.323 RESID 52 (E): CB 30.716 30.716 29.339 1.377 RESID 52 (E): H 8.541 8.541 8.547 -0.006 RESID 53 (T): N 106.556 106.556 108.219 -1.663 RESID 53 (T): HA 4.424 4.424 4.607 -0.183 RESID 53 (T): C 176.352 176.352 174.970 1.382 RESID 53 (T): CA 61.320 61.320 61.022 0.298 RESID 53 (T): CB 71.220 71.220 69.643 1.577 RESID 53 (T): H 8.085 8.085 7.497 0.588 RESID 54 (G): N 111.843 111.843 110.329 1.514 RESID 54 (G): C 172.690 172.690 174.541 -1.851 RESID 54 (G): CA 45.417 45.417 46.207 -0.790 RESID 54 (G): H 8.330 8.330 7.870 0.460 RESID 55 (S): N 113.844 113.844 114.196 -0.352 RESID 55 (S): HA 4.279 4.279 4.662 -0.383 RESID 55 (S): C 174.127 174.127 173.019 1.108 RESID 55 (S): CA 59.229 59.229 57.776 1.453 RESID 55 (S): CB 63.939 63.939 65.761 -1.822 RESID 55 (S): H 7.653 7.653 7.563 0.090 RESID 56 (I): N 125.286 125.286 120.886 4.400 RESID 56 (I): HA 5.082 5.082 4.996 0.086 RESID 56 (I): C 175.346 175.346 174.398 0.948 RESID 56 (I): CA 59.967 59.967 60.326 -0.359 RESID 56 (I): CB 40.165 40.165 42.225 -2.060 RESID 56 (I): H 8.478 8.478 8.431 0.047 RESID 57 (R): N 126.332 126.332 127.752 -1.420 RESID 57 (R): HA 4.740 4.740 4.661 0.079 RESID 57 (R): C 173.921 173.921 173.701 0.220 RESID 57 (R): CA 54.311 54.311 53.246 1.065 RESID 57 (R): CB 35.805 35.805 32.793 3.012 RESID 57 (R): H 8.590 8.590 8.535 0.055 RESID 58 (V): N 120.987 120.987 123.327 -2.340 RESID 58 (V): HA 4.334 4.334 4.157 0.177 RESID 58 (V): C 174.204 174.204 173.970 0.234 RESID 58 (V): CA 60.861 60.861 61.505 -0.644 RESID 58 (V): CB 33.383 33.383 31.571 1.812 RESID 58 (V): H 8.585 8.585 8.266 0.319 RESID 59 (F): N 124.913 124.913 126.451 -1.538 RESID 59 (F): HA 5.046 5.046 5.299 -0.253 RESID 59 (F): C 174.446 174.446 174.104 0.342 RESID 59 (F): CA 56.695 56.695 55.209 1.486 RESID 59 (F): CB 42.779 42.779 43.191 -0.412 RESID 59 (F): H 8.920 8.920 8.660 0.260 RESID 60 (A): N 124.035 124.035 123.600 0.435 RESID 60 (A): HA 5.102 5.102 4.796 0.306 RESID 60 (A): C 176.017 176.017 176.185 -0.168 RESID 60 (A): CA 50.083 50.083 50.679 -0.596 RESID 60 (A): CB 22.400 22.400 20.538 1.862 RESID 60 (A): H 9.457 9.457 8.915 0.542 RESID 61 (R): N 121.530 121.530 125.002 -3.472 RESID 61 (R): HA 4.958 4.958 4.976 -0.018 RESID 61 (R): C 176.737 176.737 175.864 0.873 RESID 61 (R): CA 55.375 55.375 56.014 -0.639 RESID 61 (R): CB 31.230 31.230 31.607 -0.377 RESID 61 (R): H 8.447 8.447 8.785 -0.338 RESID 62 (K): N 124.784 124.784 124.589 0.195 RESID 62 (K): HA 4.709 4.709 4.549 0.160 RESID 62 (K): C 173.899 173.899 174.495 -0.596 RESID 62 (K): CA 54.812 54.812 55.268 -0.456 RESID 62 (K): CB 37.147 37.147 36.526 0.621 RESID 62 (K): H 9.137 9.137 8.282 0.855 RESID 63 (D): N 122.552 122.552 124.854 -2.302 RESID 63 (D): HA 4.877 4.877 4.674 0.203 RESID 63 (D): C 175.560 175.560 176.494 -0.934 RESID 63 (D): CA 54.576 54.576 54.965 -0.389 RESID 63 (D): CB 42.841 42.841 41.569 1.272 RESID 63 (D): H 8.334 8.334 8.816 -0.482 RESID 64 (V): N 123.109 123.109 127.351 -4.242 RESID 64 (V): HA 4.557 4.557 4.499 0.058 RESID 64 (V): C 177.260 177.260 175.641 1.619 RESID 64 (V): CA 62.268 62.268 63.611 -1.343 RESID 64 (V): CB 30.348 30.348 31.276 -0.927 RESID 64 (V): H 8.693 8.693 8.082 0.611 RESID 65 (V): N 122.320 122.320 122.037 0.283 RESID 65 (V): HA 4.939 4.939 4.658 0.281 RESID 65 (V): C 174.754 174.754 175.044 -0.290 RESID 65 (V): CA 59.173 59.173 59.514 -0.341 RESID 65 (V): CB 36.289 36.289 35.896 0.393 RESID 65 (V): H 8.656 8.656 8.737 -0.081 RESID 66 (D): N 119.805 119.805 122.007 -2.202 RESID 66 (D): HA 4.499 4.499 4.423 0.076 RESID 66 (D): C 176.565 176.565 176.295 0.270 RESID 66 (D): CA 57.236 57.236 56.633 0.603 RESID 66 (D): CB 41.662 41.662 41.377 0.284 RESID 66 (D): H 8.628 8.628 8.834 -0.206 RESID 67 (E): N 117.604 117.604 116.398 1.206 RESID 67 (E): HA 4.350 4.350 4.349 0.001 RESID 67 (E): C 173.736 173.736 175.286 -1.550 RESID 67 (E): CA 55.203 55.203 54.794 0.409 RESID 67 (E): CB 32.240 32.240 32.543 -0.303 RESID 67 (E): H 7.525 7.525 7.798 -0.273 RESID 68 (V): N 125.774 125.774 122.915 2.859 RESID 68 (V): HA 3.578 3.578 3.893 -0.315 RESID 68 (V): C 175.885 175.885 175.525 0.360 RESID 68 (V): CA 63.397 63.397 63.879 -0.482 RESID 68 (V): CB 32.452 32.452 31.015 1.437 RESID 68 (V): H 8.573 8.573 8.520 0.053 RESID 69 (Y): N 129.859 129.859 126.465 3.394 RESID 69 (Y): HA 4.642 4.642 4.624 0.018 RESID 69 (Y): C 176.100 176.100 175.572 0.528 RESID 69 (Y): CA 59.092 59.092 59.122 -0.030 RESID 69 (Y): CB 39.830 39.830 40.458 -0.627 RESID 69 (Y): H 9.801 9.801 8.686 1.115 RESID 70 (D): N 120.204 120.204 120.821 -0.617 RESID 70 (D): HA 4.772 4.772 4.976 -0.204 RESID 70 (D): C 176.622 176.622 176.263 0.359 RESID 70 (D): CA 52.885 52.885 53.045 -0.160 RESID 70 (D): CB 41.878 41.878 40.851 1.027 RESID 70 (D): H 8.348 8.348 7.932 0.416 RESID 71 (Q): N 125.440 125.440 123.781 1.659 RESID 71 (Q): HA 4.315 4.315 3.949 0.366 RESID 71 (Q): C 175.819 175.819 176.489 -0.670 RESID 71 (Q): CA 57.914 57.914 58.403 -0.489 RESID 71 (Q): CB 28.307 28.307 28.600 -0.293 RESID 71 (Q): H 9.097 9.097 8.786 0.311 RESID 72 (R): N 116.306 116.306 116.739 -0.433 RESID 72 (R): HA 4.252 4.252 4.221 0.031 RESID 72 (R): C 178.087 178.087 175.259 2.828 RESID 72 (R): CA 58.532 58.532 57.593 0.939 RESID 72 (R): CB 30.143 30.143 30.690 -0.547 RESID 72 (R): H 8.534 8.534 7.988 0.546 RESID 73 (L): N 116.734 116.734 113.774 2.960 RESID 73 (L): HA 4.621 4.621 4.683 -0.062 RESID 73 (L): C 175.946 175.946 174.992 0.954 RESID 73 (L): CA 55.250 55.250 55.621 -0.371 RESID 73 (L): CB 46.960 46.960 44.439 2.521 RESID 73 (L): H 7.460 7.460 7.422 0.038 RESID 74 (E): N 118.787 118.787 122.052 -3.265 RESID 74 (E): HA 5.403 5.403 4.535 0.868 RESID 74 (E): C 173.709 173.709 174.500 -0.791 RESID 74 (E): CA 54.914 54.914 55.857 -0.943 RESID 74 (E): CB 35.053 35.053 33.383 1.670 RESID 74 (E): H 7.752 7.752 8.045 -0.293 RESID 75 (I): N 119.803 119.803 122.505 -2.702 RESID 75 (I): HA 4.507 4.507 4.454 0.053 RESID 75 (I): C 172.126 172.126 174.214 -2.088 RESID 75 (I): CA 58.664 58.664 60.122 -1.458 RESID 75 (I): CB 42.560 42.560 41.829 0.731 RESID 75 (I): H 8.975 8.975 8.635 0.340 RESID 76 (S): N 123.236 123.236 124.499 -1.263 RESID 76 (S): HA 4.505 4.505 4.895 -0.390 RESID 76 (S): C 176.145 176.145 175.960 0.185 RESID 76 (S): CA 58.108 58.108 58.869 -0.761 RESID 76 (S): CB 65.000 65.000 63.958 1.042 RESID 76 (S): H 8.810 8.810 8.726 0.084 RESID 77 (I): N 120.629 120.629 126.279 -5.650 RESID 77 (I): HA 3.935 3.935 3.740 0.195 RESID 77 (I): C 175.806 175.806 176.877 -1.071 RESID 77 (I): CA 61.928 61.928 63.761 -1.833 RESID 77 (I): CB 38.031 38.031 38.281 -0.250 RESID 77 (I): H 8.321 8.321 8.313 0.008 RESID 78 (E): N 121.032 121.032 117.185 3.847 RESID 78 (E): HA 4.082 4.082 3.991 0.091 RESID 78 (E): C 179.829 179.829 178.391 1.438 RESID 78 (E): CA 60.180 60.180 59.184 0.997 RESID 78 (E): CB 28.988 28.988 28.632 0.356 RESID 78 (E): H 8.222 8.222 8.490 -0.268 RESID 79 (E): N 120.710 120.710 121.133 -0.423 RESID 79 (E): HA 4.012 4.012 4.101 -0.089 RESID 79 (E): C 180.339 180.339 178.938 1.401 RESID 79 (E): CA 59.332 59.332 58.664 0.668 RESID 79 (E): CB 29.317 29.317 29.208 0.109 RESID 79 (E): H 7.908 7.908 7.572 0.336 RESID 80 (A): N 122.879 122.879 121.912 0.967 RESID 80 (A): HA 3.966 3.966 4.125 -0.159 RESID 80 (A): C 179.833 179.833 179.970 -0.137 RESID 80 (A): CA 55.881 55.881 55.048 0.833 RESID 80 (A): CB 18.870 18.870 18.085 0.785 RESID 80 (A): H 9.132 9.132 8.023 1.109 RESID 81 (Q): N 115.829 115.829 116.740 -0.911 RESID 81 (Q): HA 4.749 4.749 4.314 0.435 RESID 81 (Q): C 178.126 178.126 178.010 0.116 RESID 81 (Q): CA 57.682 57.682 57.876 -0.194 RESID 81 (Q): CB 27.307 27.307 28.710 -1.403 RESID 81 (Q): H 8.709 8.709 7.814 0.895 RESID 82 (G): N 105.531 105.531 106.794 -1.263 RESID 82 (G): C 174.917 174.917 174.997 -0.080 RESID 82 (G): CA 45.915 45.915 46.601 -0.686 RESID 82 (G): H 7.479 7.479 8.111 -0.632 RESID 83 (I): N 122.828 122.828 113.811 9.017 RESID 83 (I): HA 3.970 3.970 4.440 -0.470 RESID 83 (I): C 177.209 177.209 175.524 1.685 RESID 83 (I): CA 64.305 64.305 61.637 2.668 RESID 83 (I): CB 38.452 38.452 40.203 -1.750 RESID 83 (I): H 7.634 7.634 7.537 0.097 RESID 84 (H): N 118.927 118.927 120.054 -1.127 RESID 84 (H): HA 4.713 4.713 4.943 -0.230 RESID 84 (H): CA 55.487 55.487 54.380 1.107 RESID 84 (H): CB 33.506 33.506 32.244 1.262 RESID 84 (H): H 8.155 8.155 8.377 -0.222 RESID 85 (P): HA 4.456 4.456 4.511 -0.055 RESID 85 (P): C 177.357 177.357 177.227 0.130 RESID 85 (P): CA 64.475 64.475 64.071 0.404 RESID 85 (P): CB 32.489 32.489 32.103 0.386 RESID 86 (E): N 116.314 116.314 117.418 -1.104 RESID 86 (E): HA 4.286 4.286 4.184 0.102 RESID 86 (E): C 177.624 177.624 177.243 0.381 RESID 86 (E): CA 56.619 56.619 56.648 -0.028 RESID 86 (E): CB 29.389 29.389 29.485 -0.096 RESID 86 (E): H 8.938 8.938 7.786 1.152 RESID 87 (Y): N 119.773 119.773 120.363 -0.590 RESID 87 (Y): HA 4.744 4.744 4.192 0.552 RESID 87 (Y): C 174.533 174.533 176.403 -1.870 RESID 87 (Y): CA 59.117 59.117 59.372 -0.255 RESID 87 (Y): CB 38.859 38.859 38.746 0.113 RESID 87 (Y): H 7.447 7.447 7.365 0.082 RESID 88 (M): N 118.298 118.298 117.212 1.086 RESID 88 (M): HA 4.770 4.770 4.707 0.063 RESID 88 (M): C 175.638 175.638 173.982 1.656 RESID 88 (M): CA 53.133 53.133 54.723 -1.590 RESID 88 (M): CB 37.102 37.102 35.399 1.703 RESID 88 (M): H 9.023 9.023 8.370 0.653 RESID 89 (V): N 120.157 120.157 124.087 -3.930 RESID 89 (V): HA 3.330 3.330 3.647 -0.317 RESID 89 (V): C 177.432 177.432 176.975 0.457 RESID 89 (V): CA 65.675 65.675 65.119 0.556 RESID 89 (V): CB 31.321 31.321 30.426 0.895 RESID 89 (V): H 8.313 8.313 8.621 -0.308 RESID 90 (G): N 116.935 116.935 116.707 0.228 RESID 90 (G): C 175.196 175.196 174.348 0.848 RESID 90 (G): CA 44.685 44.685 44.791 -0.106 RESID 90 (G): H 8.551 8.551 8.811 -0.260 RESID 91 (D): N 121.616 121.616 122.214 -0.598 RESID 91 (D): HA 4.790 4.790 4.883 -0.093 RESID 91 (D): C 174.431 174.431 175.172 -0.741 RESID 91 (D): CA 55.011 55.011 53.562 1.449 RESID 91 (D): CB 42.079 42.079 42.207 -0.128 RESID 91 (D): H 8.073 8.073 8.092 -0.019 RESID 92 (V): N 118.919 118.919 114.894 4.025 RESID 92 (V): HA 4.709 4.709 5.010 -0.301 RESID 92 (V): C 175.602 175.602 174.272 1.330 RESID 92 (V): CA 61.527 61.527 59.750 1.777 RESID 92 (V): CB 34.110 34.110 35.155 -1.045 RESID 92 (V): H 8.216 8.216 8.067 0.149 RESID 93 (V): N 123.922 123.922 122.835 1.087 RESID 93 (V): HA 4.231 4.231 4.244 -0.013 RESID 93 (V): C 174.105 174.105 174.119 -0.014 RESID 93 (V): CA 59.644 59.644 59.298 0.346 RESID 93 (V): CB 34.661 34.661 34.498 0.163 RESID 93 (V): H 8.812 8.812 7.906 0.906 RESID 94 (E): N 123.605 123.605 128.107 -4.502 RESID 94 (E): HA 5.347 5.347 5.111 0.236 RESID 94 (E): C 175.708 175.708 175.465 0.243 RESID 94 (E): CA 54.979 54.979 55.038 -0.059 RESID 94 (E): CB 31.612 31.612 32.045 -0.433 RESID 94 (E): H 8.312 8.312 8.461 -0.149 RESID 95 (I): N 123.581 123.581 123.690 -0.109 RESID 95 (I): HA 4.601 4.601 4.471 0.130 RESID 95 (I): C 175.081 175.081 175.421 -0.340 RESID 95 (I): CA 58.601 58.601 59.905 -1.304 RESID 95 (I): CB 41.727 41.727 42.165 -0.438 RESID 95 (I): H 9.045 9.045 8.371 0.674 RESID 96 (E): N 128.094 128.094 127.172 0.922 RESID 96 (E): HA 4.098 4.098 4.325 -0.227 RESID 96 (E): C 176.845 176.845 176.015 0.830 RESID 96 (E): CA 57.853 57.853 58.528 -0.675 RESID 96 (E): CB 28.323 28.323 29.458 -1.135 RESID 96 (E): H 9.256 9.256 8.980 0.276 RESID 97 (V): N 118.446 118.446 124.598 -6.152 RESID 97 (V): HA 4.568 4.568 4.170 0.398 RESID 97 (V): C 175.051 175.051 174.823 0.228 RESID 97 (V): CA 59.796 59.796 61.582 -1.786 RESID 97 (V): CB 32.399 32.399 33.047 -0.648 RESID 97 (V): H 8.609 8.609 8.866 -0.257 RESID 98 (T): N 119.118 119.118 118.251 0.867 RESID 98 (T): HA 3.320 3.320 4.051 -0.731 RESID 98 (T): CA 61.628 61.628 59.595 2.033 RESID 98 (T): CB 70.031 70.031 69.397 0.634 RESID 98 (T): H 7.396 7.396 7.586 -0.190 RESID 99 (P): HA 4.458 4.458 4.628 -0.170 RESID 99 (P): CA 62.348 62.348 62.409 -0.061 RESID 99 (P): CB 33.182 33.182 32.724 0.458 RESID 100 (K): HA 4.126 4.126 4.169 -0.043 RESID 100 (K): CA 58.773 58.773 57.813 0.960 RESID 100 (K): CB 32.195 32.195 32.464 -0.269 RESID 101 (D): HA 4.924 4.924 4.800 0.124 RESID 101 (D): C 176.884 176.884 176.671 0.213 RESID 101 (D): CA 54.134 54.134 53.874 0.260 RESID 101 (D): CB 40.272 40.272 40.628 -0.356 RESID 102 (F): N 118.703 118.703 121.401 -2.698 RESID 102 (F): HA 4.295 4.295 4.235 0.060 RESID 102 (F): C 176.477 176.477 177.004 -0.527 RESID 102 (F): CA 60.748 60.748 60.028 0.721 RESID 102 (F): CB 39.667 39.667 39.196 0.471 RESID 102 (F): H 7.862 7.862 7.698 0.164 RESID 103 (G): CA 47.430 47.430 47.315 0.116 RESID 104 (R): N 121.819 121.819 120.560 1.259 RESID 104 (R): HA 4.176 4.176 4.144 0.032 RESID 104 (R): C 178.912 178.912 178.447 0.465 RESID 104 (R): CA 59.235 59.235 58.500 0.735 RESID 104 (R): CB 30.000 30.000 30.335 -0.335 RESID 104 (R): H 7.809 7.809 7.458 0.351 RESID 105 (I): N 120.331 120.331 121.137 -0.806 RESID 105 (I): HA 3.836 3.836 3.653 0.183 RESID 105 (I): C 179.206 179.206 177.743 1.463 RESID 105 (I): CA 63.025 63.025 64.867 -1.842 RESID 105 (I): CB 38.127 38.127 37.439 0.688 RESID 105 (I): H 7.203 7.203 7.431 -0.228 RESID 106 (A): N 124.867 124.867 122.464 2.403 RESID 106 (A): HA 3.665 3.665 3.559 0.106 RESID 106 (A): C 178.590 178.590 179.049 -0.459 RESID 106 (A): CA 54.842 54.842 55.408 -0.566 RESID 106 (A): CB 18.659 18.659 17.785 0.874 RESID 106 (A): H 8.813 8.813 8.185 0.628 RESID 107 (A): N 119.597 119.597 120.363 -0.766 RESID 107 (A): HA 4.014 4.014 4.039 -0.025 RESID 107 (A): C 180.214 180.214 179.580 0.634 RESID 107 (A): CA 55.454 55.454 54.660 0.794 RESID 107 (A): CB 18.260 18.260 18.076 0.184 RESID 107 (A): H 8.012 8.012 7.546 0.466 RESID 108 (Q): N 116.896 116.896 118.365 -1.469 RESID 108 (Q): HA 4.054 4.054 3.973 0.081 RESID 108 (Q): C 178.784 178.784 178.452 0.332 RESID 108 (Q): CA 58.705 58.705 59.035 -0.330 RESID 108 (Q): CB 28.647 28.647 28.789 -0.142 RESID 108 (Q): H 7.498 7.498 8.630 -1.132 RESID 109 (T): N 117.495 117.495 114.729 2.766 RESID 109 (T): HA 3.917 3.917 4.403 -0.486 RESID 109 (T): C 175.732 175.732 175.599 0.133 RESID 109 (T): CA 66.989 66.989 65.128 1.861 RESID 109 (T): CB 68.766 68.766 68.652 0.114 RESID 109 (T): H 8.203 8.203 8.148 0.055 RESID 110 (A): N 122.308 122.308 124.957 -2.649 RESID 110 (A): HA 3.854 3.854 4.009 -0.155 RESID 110 (A): C 178.380 178.380 178.756 -0.376 RESID 110 (A): CA 55.903 55.903 54.826 1.077 RESID 110 (A): CB 18.524 18.524 18.302 0.222 RESID 110 (A): H 8.668 8.668 7.846 0.822 RESID 111 (K): N 115.552 115.552 117.929 -2.377 RESID 111 (K): HA 3.923 3.923 3.912 0.011 RESID 111 (K): C 179.111 179.111 178.439 0.672 RESID 111 (K): CA 59.825 59.825 59.222 0.603 RESID 111 (K): CB 32.251 32.251 31.930 0.321 RESID 111 (K): H 7.642 7.642 8.658 -1.016 RESID 112 (Q): N 120.178 120.178 118.611 1.567 RESID 112 (Q): HA 4.060 4.060 4.141 -0.081 RESID 112 (Q): C 178.355 178.355 177.964 0.391 RESID 112 (Q): CA 59.240 59.240 58.276 0.964 RESID 112 (Q): CB 28.250 28.250 28.697 -0.447 RESID 112 (Q): H 7.798 7.798 7.526 0.272 RESID 113 (V): N 119.799 119.799 120.157 -0.358 RESID 113 (V): HA 3.705 3.705 3.766 -0.061 RESID 113 (V): C 178.303 178.303 177.981 0.322 RESID 113 (V): CA 66.277 66.277 66.279 -0.002 RESID 113 (V): CB 31.954 31.954 31.879 0.075 RESID 113 (V): H 8.105 8.105 7.358 0.747 RESID 114 (V): N 118.265 118.265 116.720 1.545 RESID 114 (V): HA 3.392 3.392 3.557 -0.165 RESID 114 (V): C 177.360 177.360 177.664 -0.304 RESID 114 (V): CA 67.832 67.832 66.691 1.141 RESID 114 (V): CB 31.801 31.801 31.245 0.556 RESID 114 (V): H 8.180 8.180 8.003 0.177 RESID 115 (T): N 113.460 113.460 115.283 -1.823 RESID 115 (T): HA 3.856 3.856 3.871 -0.015 RESID 115 (T): C 176.529 176.529 176.934 -0.405 RESID 115 (T): CA 66.706 66.706 66.927 -0.221 RESID 115 (T): CB 69.008 69.008 68.372 0.636 RESID 115 (T): H 8.143 8.143 7.732 0.411 RESID 116 (Q): N 120.129 120.129 120.169 -0.040 RESID 116 (Q): HA 4.054 4.054 4.079 -0.025 RESID 116 (Q): C 178.100 178.100 178.493 -0.393 RESID 116 (Q): CA 58.950 58.950 59.111 -0.161 RESID 116 (Q): CB 28.244 28.244 28.502 -0.258 RESID 116 (Q): H 7.936 7.936 7.613 0.323 RESID 117 (R): N 117.838 117.838 119.556 -1.718 RESID 117 (R): HA 4.174 4.174 4.120 0.054 RESID 117 (R): C 179.138 179.138 178.871 0.267 RESID 117 (R): CA 57.461 57.461 57.704 -0.243 RESID 117 (R): CB 29.548 29.548 29.240 0.308 RESID 117 (R): H 8.240 8.240 7.619 0.621 RESID 118 (V): N 120.278 120.278 119.424 0.854 RESID 118 (V): HA 3.709 3.709 3.618 0.091 RESID 118 (V): C 177.597 177.597 177.765 -0.168 RESID 118 (V): CA 66.246 66.246 66.857 -0.611 RESID 118 (V): CB 31.785 31.785 31.101 0.684 RESID 118 (V): H 8.480 8.480 8.356 0.124 RESID 119 (R): N 120.197 120.197 119.304 0.893 RESID 119 (R): HA 4.173 4.173 4.243 -0.070 RESID 119 (R): C 178.864 178.864 179.197 -0.333 RESID 119 (R): CA 58.772 58.772 59.626 -0.854 RESID 119 (R): CB 29.873 29.873 29.955 -0.082 RESID 119 (R): H 7.899 7.899 7.668 0.231 RESID 120 (E): N 118.768 118.768 120.004 -1.236 RESID 120 (E): HA 4.110 4.110 4.009 0.101 RESID 120 (E): C 177.823 177.823 178.984 -1.161 RESID 120 (E): CA 58.223 58.223 59.295 -1.072 RESID 120 (E): CB 29.854 29.854 29.561 0.293 RESID 120 (E): H 8.084 8.084 8.042 0.042 RESID 121 (A): N 121.984 121.984 119.804 2.180 RESID 121 (A): HA 4.296 4.296 4.139 0.157 RESID 121 (A): C 178.586 178.586 178.687 -0.101 RESID 121 (A): CA 53.475 53.475 54.242 -0.767 RESID 121 (A): CB 18.856 18.856 18.678 0.178 RESID 121 (A): H 7.810 7.810 8.091 -0.281 RESID 122 (E): N 118.229 118.229 118.080 0.149 RESID 122 (E): HA 4.241 4.241 4.113 0.128 RESID 122 (E): C 176.839 176.839 179.079 -2.240 RESID 122 (E): CA 57.118 57.118 58.335 -1.217 RESID 122 (E): CB 30.018 30.018 29.903 0.115 RESID 122 (E): H 7.938 7.938 7.733 0.205 RESID 123 (R): N 120.601 120.601 117.884 2.717 RESID 123 (R): HA 4.348 4.348 4.110 0.238 RESID 123 (R): C 176.071 176.071 176.914 -0.843 RESID 123 (R): CA 56.510 56.510 58.008 -1.498 RESID 123 (R): CB 30.765 30.765 30.758 0.007 RESID 123 (R): H 7.977 7.977 8.454 -0.477 N HA C CA CB H RESID 5 (L): 4.494 0.115 -0.074 0.256 0.428 -0.056 RESID 6 (L): -1.259 0.060 1.132 0.531 -0.487 0.133 RESID 7 (D): 2.445 0.003 0.895 1.039 -0.718 0.730 RESID 8 (A): -0.415 0.126 0.943 0.005 -0.619 0.491 RESID 9 (L): -0.676 0.258 0.072 -0.684 -0.231 0.400 RESID 10 (T): 2.751 0.609 -0.318 2.134 -1.497 0.824 RESID 11 (I): 2.857 0.034 0.590 -0.128 0.169 -0.107 RESID 12 (L): 2.579 0.030 0.129 1.127 0.685 0.498 RESID 13 (E): -0.418 0.186 1.097 0.770 0.693 -0.042 RESID 14 (K): 2.159 0.043 ----- 1.232 0.853 0.510 RESID 15 (E): ----- -0.631 ----- 1.007 2.002 ----- RESID 16 (K): ----- 0.286 ----- -0.594 0.744 ----- RESID 17 (G): ----- ----- ----- 1.235 ----- ----- RESID 18 (I): -6.911 -0.134 -0.353 0.777 2.288 0.402 RESID 19 (S): 0.308 -0.032 ----- -0.491 -0.068 -0.005 RESID 20 (K): -1.844 0.101 -0.134 0.620 0.669 -0.027 RESID 21 (E): -0.641 -0.102 0.056 0.259 -0.020 -0.205 RESID 22 (I): 0.615 -0.022 1.413 -0.281 -0.662 -0.074 RESID 23 (I): -0.553 0.071 0.108 0.925 -0.481 0.009 RESID 24 (I): 1.824 -0.071 -0.173 0.466 -0.171 0.945 RESID 25 (E): 0.770 -0.031 0.812 0.953 0.108 -0.065 RESID 26 (A): -0.362 0.228 1.693 0.004 -0.462 0.065 RESID 27 (I): 3.213 -0.031 -0.532 0.957 0.209 1.235 RESID 28 (E): 0.612 -0.184 -0.201 1.620 0.379 1.143 RESID 29 (A): -1.408 0.155 1.644 0.441 -0.069 0.145 RESID 30 (A): -0.034 0.125 1.641 -0.122 0.435 0.839 RESID 31 (L): 0.382 0.215 -0.144 -0.425 1.203 0.852 RESID 32 (I): 3.272 0.058 0.424 0.759 -0.015 -0.152 RESID 33 (S): -1.159 0.197 0.426 -0.011 -0.484 -0.174 RESID 34 (A): -1.118 0.109 1.532 0.286 -0.155 0.379 RESID 35 (Y): 1.784 -0.113 0.874 2.792 -1.275 0.961 RESID 36 (K): -0.970 0.026 -0.462 0.296 -0.263 0.495 RESID 37 (R): -1.343 0.067 -0.950 -0.086 1.954 -0.221 RESID 38 (N): -4.640 0.175 -1.046 -0.841 3.083 -0.869 RESID 39 (F): 1.376 -0.046 ----- 1.660 0.665 0.612 RESID 40 (N): ----- -0.625 ----- 4.162 ----- ----- RESID 41 (Q): ----- 0.154 -0.917 -0.757 0.461 ----- RESID 42 (A): 2.627 0.371 -1.159 -1.372 2.268 -0.516 RESID 43 (Q): 3.379 -0.264 0.994 2.086 -0.459 -0.043 RESID 44 (N): 0.478 0.287 -0.104 -0.500 -1.092 0.499 RESID 45 (V): -1.465 1.139 1.028 -2.738 1.622 -0.288 RESID 46 (R): -3.125 -0.178 -0.682 0.381 1.936 0.137 RESID 47 (V): -2.055 0.097 -2.285 -0.670 0.581 0.052 RESID 48 (D): 3.628 0.041 -0.960 -0.015 1.120 0.625 RESID 49 (L): 4.327 0.111 -0.892 -0.022 0.204 0.589 RESID 50 (N): -0.152 -0.340 1.073 1.709 0.927 -0.386 RESID 51 (R): 1.307 -0.294 -0.720 -0.237 0.130 0.570 RESID 52 (E): -2.033 0.161 0.608 -0.323 1.377 -0.006 RESID 53 (T): -1.663 -0.183 1.382 0.298 1.577 0.588 RESID 54 (G): 1.514 ----- -1.851 -0.790 ----- 0.460 RESID 55 (S): -0.352 -0.383 1.108 1.453 -1.822 0.090 RESID 56 (I): 4.400 0.086 0.948 -0.359 -2.060 0.047 RESID 57 (R): -1.420 0.079 0.220 1.065 3.012 0.055 RESID 58 (V): -2.340 0.177 0.234 -0.644 1.812 0.319 RESID 59 (F): -1.538 -0.253 0.342 1.486 -0.412 0.260 RESID 60 (A): 0.435 0.306 -0.168 -0.596 1.862 0.542 RESID 61 (R): -3.472 -0.018 0.873 -0.639 -0.377 -0.338 RESID 62 (K): 0.195 0.160 -0.596 -0.456 0.621 0.855 RESID 63 (D): -2.302 0.203 -0.934 -0.389 1.272 -0.482 RESID 64 (V): -4.242 0.058 1.619 -1.343 -0.927 0.611 RESID 65 (V): 0.283 0.281 -0.290 -0.341 0.393 -0.081 RESID 66 (D): -2.202 0.076 0.270 0.603 0.284 -0.206 RESID 67 (E): 1.206 0.001 -1.550 0.409 -0.303 -0.273 RESID 68 (V): 2.859 -0.315 0.360 -0.482 1.437 0.053 RESID 69 (Y): 3.394 0.018 0.528 -0.030 -0.627 1.115 RESID 70 (D): -0.617 -0.204 0.359 -0.160 1.027 0.416 RESID 71 (Q): 1.659 0.366 -0.670 -0.489 -0.293 0.311 RESID 72 (R): -0.433 0.031 2.828 0.939 -0.547 0.546 RESID 73 (L): 2.960 -0.062 0.954 -0.371 2.521 0.038 RESID 74 (E): -3.265 0.868 -0.791 -0.943 1.670 -0.293 RESID 75 (I): -2.702 0.053 -2.088 -1.458 0.731 0.340 RESID 76 (S): -1.263 -0.390 0.185 -0.761 1.042 0.084 RESID 77 (I): -5.650 0.195 -1.071 -1.833 -0.250 0.008 RESID 78 (E): 3.847 0.091 1.438 0.997 0.356 -0.268 RESID 79 (E): -0.423 -0.089 1.401 0.668 0.109 0.336 RESID 80 (A): 0.967 -0.159 -0.137 0.833 0.785 1.109 RESID 81 (Q): -0.911 0.435 0.116 -0.194 -1.403 0.895 RESID 82 (G): -1.263 ----- -0.080 -0.686 ----- -0.632 RESID 83 (I): 9.017 -0.470 1.685 2.668 -1.750 0.097 RESID 84 (H): -1.127 -0.230 ----- 1.107 1.262 -0.222 RESID 85 (P): ----- -0.055 0.130 0.404 0.386 ----- RESID 86 (E): -1.104 0.102 0.381 -0.028 -0.096 1.152 RESID 87 (Y): -0.590 0.552 -1.870 -0.255 0.113 0.082 RESID 88 (M): 1.086 0.063 1.656 -1.590 1.703 0.653 RESID 89 (V): -3.930 -0.317 0.457 0.556 0.895 -0.308 RESID 90 (G): 0.228 ----- 0.848 -0.106 ----- -0.260 RESID 91 (D): -0.598 -0.093 -0.741 1.449 -0.128 -0.019 RESID 92 (V): 4.025 -0.301 1.330 1.777 -1.045 0.149 RESID 93 (V): 1.087 -0.013 -0.014 0.346 0.163 0.906 RESID 94 (E): -4.502 0.236 0.243 -0.059 -0.433 -0.149 RESID 95 (I): -0.109 0.130 -0.340 -1.304 -0.438 0.674 RESID 96 (E): 0.922 -0.227 0.830 -0.675 -1.135 0.276 RESID 97 (V): -6.152 0.398 0.228 -1.786 -0.648 -0.257 RESID 98 (T): 0.867 -0.731 ----- 2.033 0.634 -0.190 RESID 99 (P): ----- -0.170 ----- -0.061 0.458 ----- RESID 100 (K): ----- -0.043 ----- 0.960 -0.269 ----- RESID 101 (D): ----- 0.124 0.213 0.260 -0.356 ----- RESID 102 (F): -2.698 0.060 -0.527 0.721 0.471 0.164 RESID 103 (G): ----- ----- ----- 0.116 ----- ----- RESID 104 (R): 1.259 0.032 0.465 0.735 -0.335 0.351 RESID 105 (I): -0.806 0.183 1.463 -1.842 0.688 -0.228 RESID 106 (A): 2.403 0.106 -0.459 -0.566 0.874 0.628 RESID 107 (A): -0.766 -0.025 0.634 0.794 0.184 0.466 RESID 108 (Q): -1.469 0.081 0.332 -0.330 -0.142 -1.132 RESID 109 (T): 2.766 -0.486 0.133 1.861 0.114 0.055 RESID 110 (A): -2.649 -0.155 -0.376 1.077 0.222 0.822 RESID 111 (K): -2.377 0.011 0.672 0.603 0.321 -1.016 RESID 112 (Q): 1.567 -0.081 0.391 0.964 -0.447 0.272 RESID 113 (V): -0.358 -0.061 0.322 -0.002 0.075 0.747 RESID 114 (V): 1.545 -0.165 -0.304 1.141 0.556 0.177 RESID 115 (T): -1.823 -0.015 -0.405 -0.221 0.636 0.411 RESID 116 (Q): -0.040 -0.025 -0.393 -0.161 -0.258 0.323 RESID 117 (R): -1.718 0.054 0.267 -0.243 0.308 0.621 RESID 118 (V): 0.854 0.091 -0.168 -0.611 0.684 0.124 RESID 119 (R): 0.893 -0.070 -0.333 -0.854 -0.082 0.231 RESID 120 (E): -1.236 0.101 -1.161 -1.072 0.293 0.042 RESID 121 (A): 2.180 0.157 -0.101 -0.767 0.178 -0.281 RESID 122 (E): 0.149 0.128 -2.240 -1.217 0.115 0.205 RESID 123 (R): 2.717 0.238 -0.843 -1.498 0.007 -0.477 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 109 Average Difference: -0.016 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 125 Average Difference: -0.047 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 108 Average Difference: -0.147 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 120 Average Difference: -0.174 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 114 Average Difference: -0.292 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 109 Average Difference: -0.206 +/- 0.467 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.046 0.092 RESID 4 (E): C 179.152 179.152 177.898 1.254 RESID 4 (E): CA 59.566 59.566 59.336 0.230 RESID 4 (E): CB 29.407 29.407 29.326 0.081 RESID 5 (L): N 121.360 121.360 117.826 3.534 RESID 5 (L): HA 4.195 4.195 4.029 0.166 RESID 5 (L): C 178.179 178.179 178.078 0.101 RESID 5 (L): CA 57.830 57.830 57.584 0.246 RESID 5 (L): CB 41.630 41.630 41.260 0.370 RESID 5 (L): H 7.877 7.877 7.878 -0.001 RESID 6 (L): N 118.058 118.058 119.030 -0.972 RESID 6 (L): HA 3.919 3.919 3.808 0.111 RESID 6 (L): C 180.274 180.274 179.110 1.164 RESID 6 (L): CA 58.221 58.221 57.775 0.446 RESID 6 (L): CB 40.684 40.684 41.077 -0.393 RESID 6 (L): H 7.685 7.685 7.515 0.170 RESID 7 (D): N 120.662 120.662 117.673 2.989 RESID 7 (D): HA 4.416 4.416 4.334 0.082 RESID 7 (D): C 178.738 178.738 177.668 1.070 RESID 7 (D): CA 57.519 57.519 57.371 0.148 RESID 7 (D): CB 40.167 40.167 40.865 -0.699 RESID 7 (D): H 8.427 8.427 7.798 0.629 RESID 8 (A): N 122.612 122.612 122.468 0.144 RESID 8 (A): HA 4.146 4.146 4.038 0.108 RESID 8 (A): C 180.787 180.787 179.721 1.066 RESID 8 (A): CA 55.165 55.165 54.979 0.186 RESID 8 (A): CB 17.711 17.711 18.276 -0.565 RESID 8 (A): H 7.847 7.847 7.515 0.332 RESID 9 (L): N 116.977 116.977 117.879 -0.902 RESID 9 (L): HA 4.115 4.115 3.839 0.276 RESID 9 (L): C 179.510 179.510 179.314 0.196 RESID 9 (L): CA 57.468 57.468 58.035 -0.567 RESID 9 (L): CB 41.203 41.203 41.601 -0.398 RESID 9 (L): H 8.256 8.256 7.586 0.670 RESID 10 (T): N 118.764 118.764 116.027 2.737 RESID 10 (T): HA 4.487 4.487 3.837 0.650 RESID 10 (T): C 176.567 176.567 176.754 -0.187 RESID 10 (T): CA 68.768 68.768 66.926 1.842 RESID 10 (T): CB 66.961 66.961 68.642 -1.681 RESID 10 (T): H 8.218 8.218 7.375 0.843 RESID 11 (I): N 122.555 122.555 120.079 2.476 RESID 11 (I): HA 3.779 3.779 3.714 0.065 RESID 11 (I): C 177.793 177.793 177.341 0.452 RESID 11 (I): CA 64.695 64.695 65.015 -0.320 RESID 11 (I): CB 37.856 37.856 37.702 0.154 RESID 11 (I): H 7.632 7.632 7.766 -0.134 RESID 12 (L): N 120.469 120.469 116.299 4.170 RESID 12 (L): HA 4.065 4.065 4.127 -0.062 RESID 12 (L): C 179.139 179.139 179.253 -0.114 RESID 12 (L): CA 57.944 57.944 56.617 1.327 RESID 12 (L): CB 42.170 42.170 41.359 0.811 RESID 12 (L): H 7.951 7.951 7.624 0.327 RESID 13 (E): N 119.669 119.669 119.883 -0.214 RESID 13 (E): HA 4.183 4.183 4.096 0.087 RESID 13 (E): C 179.007 179.007 177.791 1.216 RESID 13 (E): CA 59.703 59.703 58.453 1.250 RESID 13 (E): CB 30.110 30.110 29.190 0.920 RESID 13 (E): H 8.003 8.003 7.877 0.126 RESID 14 (K): N 118.935 118.935 117.620 1.315 RESID 14 (K): HA 4.124 4.124 4.079 0.045 RESID 14 (K): CA 58.847 58.847 57.456 1.391 RESID 14 (K): CB 33.053 33.053 32.024 1.029 RESID 14 (K): H 7.862 7.862 7.567 0.295 RESID 15 (E): HA 3.693 3.693 4.261 -0.568 RESID 15 (E): CA 56.688 56.688 56.195 0.493 RESID 15 (E): CB 32.204 32.204 30.081 2.123 RESID 16 (K): HA 4.678 4.678 4.467 0.211 RESID 16 (K): CA 55.135 55.135 55.910 -0.775 RESID 16 (K): CB 34.049 34.049 33.029 1.020 RESID 17 (G): CA 46.541 46.541 45.414 1.127 RESID 18 (I): N 115.364 115.364 120.005 -4.641 RESID 18 (I): HA 4.079 4.079 4.282 -0.203 RESID 18 (I): C 174.751 174.751 175.189 -0.438 RESID 18 (I): CA 60.333 60.333 60.192 0.141 RESID 18 (I): CB 39.044 39.044 39.321 -0.277 RESID 18 (I): H 8.203 8.203 7.591 0.612 RESID 19 (S): N 119.891 119.891 118.977 0.914 RESID 19 (S): HA 4.362 4.362 4.849 -0.487 RESID 19 (S): CA 58.476 58.476 57.375 1.101 RESID 19 (S): CB 63.533 63.533 64.714 -1.181 RESID 19 (S): H 8.253 8.253 8.469 -0.216 RESID 20 (K): N 124.782 124.782 126.383 -1.601 RESID 20 (K): HA 4.137 4.137 4.067 0.070 RESID 20 (K): C 177.889 177.889 177.700 0.189 RESID 20 (K): CA 59.485 59.485 58.947 0.538 RESID 20 (K): CB 32.711 32.711 32.403 0.308 RESID 20 (K): H 8.918 8.918 8.430 0.488 RESID 21 (E): N 117.831 117.831 119.579 -1.748 RESID 21 (E): HA 3.957 3.957 4.074 -0.117 RESID 21 (E): C 178.822 178.822 178.733 0.089 RESID 21 (E): CA 59.529 59.529 59.010 0.519 RESID 21 (E): CB 29.237 29.237 29.291 -0.054 RESID 21 (E): H 8.361 8.361 8.491 -0.130 RESID 22 (I): N 118.690 118.690 117.857 0.833 RESID 22 (I): HA 3.884 3.884 4.226 -0.342 RESID 22 (I): C 179.247 179.247 177.866 1.381 RESID 22 (I): CA 63.735 63.735 63.638 0.097 RESID 22 (I): CB 37.415 37.415 38.159 -0.744 RESID 22 (I): H 7.353 7.353 7.413 -0.060 RESID 23 (I): N 120.880 120.880 120.829 0.051 RESID 23 (I): HA 3.733 3.733 3.706 0.027 RESID 23 (I): C 177.817 177.817 177.958 -0.141 RESID 23 (I): CA 64.172 64.172 63.793 0.379 RESID 23 (I): CB 36.473 36.473 36.838 -0.365 RESID 23 (I): H 7.571 7.571 7.242 0.329 RESID 24 (I): N 121.460 121.460 119.039 2.421 RESID 24 (I): HA 3.486 3.486 3.602 -0.116 RESID 24 (I): C 177.759 177.759 177.663 0.096 RESID 24 (I): CA 66.641 66.641 66.118 0.523 RESID 24 (I): CB 37.307 37.307 37.283 0.023 RESID 24 (I): H 8.709 8.709 7.706 1.003 RESID 25 (E): N 119.323 119.323 119.118 0.205 RESID 25 (E): HA 4.177 4.177 4.269 -0.092 RESID 25 (E): C 179.348 179.348 178.654 0.694 RESID 25 (E): CA 59.951 59.951 59.063 0.888 RESID 25 (E): CB 29.340 29.340 29.164 0.176 RESID 25 (E): H 8.048 8.048 7.772 0.276 RESID 26 (A): N 122.390 122.390 122.686 -0.296 RESID 26 (A): HA 4.325 4.325 4.133 0.192 RESID 26 (A): C 181.440 181.440 179.657 1.783 RESID 26 (A): CA 54.935 54.935 54.887 0.048 RESID 26 (A): CB 17.834 17.834 18.380 -0.546 RESID 26 (A): H 7.768 7.768 7.837 -0.069 RESID 27 (I): N 122.342 122.342 119.744 2.598 RESID 27 (I): HA 3.575 3.575 3.590 -0.015 RESID 27 (I): C 177.541 177.541 178.066 -0.525 RESID 27 (I): CA 66.536 66.536 65.702 0.834 RESID 27 (I): CB 37.886 37.886 37.672 0.214 RESID 27 (I): H 8.805 8.805 7.654 1.151 RESID 28 (E): N 120.188 120.188 119.365 0.823 RESID 28 (E): HA 3.687 3.687 3.885 -0.198 RESID 28 (E): C 178.707 178.707 178.932 -0.225 RESID 28 (E): CA 61.458 61.458 59.886 1.571 RESID 28 (E): CB 29.624 29.624 29.216 0.408 RESID 28 (E): H 8.882 8.882 7.834 1.048 RESID 29 (A): N 119.293 119.293 121.152 -1.859 RESID 29 (A): HA 4.214 4.214 4.063 0.151 RESID 29 (A): C 181.200 181.200 179.736 1.464 RESID 29 (A): CA 55.435 55.435 54.874 0.561 RESID 29 (A): CB 18.090 18.090 18.095 -0.004 RESID 29 (A): H 8.065 8.065 7.705 0.360 RESID 30 (A): N 121.729 121.729 122.121 -0.392 RESID 30 (A): HA 4.307 4.307 4.144 0.163 RESID 30 (A): C 181.315 181.315 179.571 1.744 RESID 30 (A): CA 54.594 54.594 54.881 -0.287 RESID 30 (A): CB 18.704 18.704 18.328 0.376 RESID 30 (A): H 8.099 8.099 7.595 0.504 RESID 31 (L): N 120.900 120.900 120.508 0.392 RESID 31 (L): HA 4.347 4.347 4.129 0.218 RESID 31 (L): C 179.137 179.137 179.351 -0.214 RESID 31 (L): CA 57.569 57.569 58.034 -0.465 RESID 31 (L): CB 42.353 42.353 40.981 1.372 RESID 31 (L): H 8.863 8.863 8.271 0.592 RESID 32 (I): N 122.410 122.410 119.110 3.300 RESID 32 (I): HA 3.699 3.699 3.682 0.017 RESID 32 (I): C 178.303 178.303 177.844 0.459 RESID 32 (I): CA 66.066 66.066 65.486 0.581 RESID 32 (I): CB 37.882 37.882 37.886 -0.004 RESID 32 (I): H 8.234 8.234 8.333 -0.099 RESID 33 (S): N 114.201 114.201 115.456 -1.255 RESID 33 (S): HA 4.311 4.311 4.096 0.215 RESID 33 (S): C 177.012 177.012 176.639 0.373 RESID 33 (S): CA 61.860 61.860 62.073 -0.213 RESID 33 (S): CB 62.508 62.508 63.076 -0.568 RESID 33 (S): H 7.558 7.558 7.857 -0.299 RESID 34 (A): N 122.893 122.893 124.235 -1.342 RESID 34 (A): HA 4.215 4.215 4.081 0.134 RESID 34 (A): C 180.814 180.814 179.391 1.423 RESID 34 (A): CA 55.283 55.283 55.023 0.260 RESID 34 (A): CB 18.273 18.273 18.234 0.039 RESID 34 (A): H 8.409 8.409 8.007 0.402 RESID 35 (Y): N 120.259 120.259 119.062 1.197 RESID 35 (Y): HA 4.393 4.393 4.271 0.122 RESID 35 (Y): C 177.892 177.892 177.654 0.238 RESID 35 (Y): CA 63.071 63.071 61.129 1.942 RESID 35 (Y): CB 38.021 38.021 38.715 -0.694 RESID 35 (Y): H 8.975 8.975 8.154 0.821 RESID 36 (K): N 120.942 120.942 118.135 2.807 RESID 36 (K): HA 4.032 4.032 4.054 -0.022 RESID 36 (K): C 177.797 177.797 178.001 -0.204 RESID 36 (K): CA 59.900 59.900 59.124 0.776 RESID 36 (K): CB 32.429 32.429 32.307 0.122 RESID 36 (K): H 8.654 8.654 8.029 0.625 RESID 37 (R): N 115.139 115.139 116.453 -1.314 RESID 37 (R): HA 4.101 4.101 4.101 0.000 RESID 37 (R): C 177.517 177.517 178.151 -0.634 RESID 37 (R): CA 58.276 58.276 58.313 -0.037 RESID 37 (R): CB 31.014 31.014 29.865 1.149 RESID 37 (R): H 8.138 8.138 7.697 0.441 RESID 38 (N): N 112.555 112.555 116.528 -3.973 RESID 38 (N): HA 4.540 4.540 4.315 0.225 RESID 38 (N): C 173.994 173.994 175.576 -1.582 RESID 38 (N): CA 54.722 54.722 54.918 -0.196 RESID 38 (N): CB 42.077 42.077 39.259 2.818 RESID 38 (N): H 7.426 7.426 7.453 -0.027 RESID 39 (F): N 116.711 116.711 117.848 -1.137 RESID 39 (F): HA 4.569 4.569 4.678 -0.109 RESID 39 (F): CA 58.913 58.913 56.406 2.507 RESID 39 (F): CB 39.781 39.781 38.983 0.798 RESID 39 (F): H 7.959 7.959 7.247 0.712 RESID 40 (N): HA 4.018 4.018 4.554 -0.536 RESID 40 (N): CA 58.944 58.944 55.451 3.493 RESID 41 (Q): HA 4.298 4.298 4.469 -0.171 RESID 41 (Q): C 175.237 175.237 175.666 -0.429 RESID 41 (Q): CA 57.360 57.360 56.486 0.874 RESID 41 (Q): CB 28.724 28.724 28.098 0.626 RESID 42 (A): N 120.514 120.514 121.056 -0.542 RESID 42 (A): HA 4.622 4.622 4.422 0.200 RESID 42 (A): C 175.922 175.922 176.638 -0.716 RESID 42 (A): CA 51.841 51.841 52.309 -0.467 RESID 42 (A): CB 21.576 21.576 20.028 1.548 RESID 42 (A): H 7.817 7.817 8.078 -0.261 RESID 43 (Q): N 117.594 117.594 116.745 0.849 RESID 43 (Q): HA 4.265 4.265 4.415 -0.150 RESID 43 (Q): C 174.942 174.942 173.660 1.282 RESID 43 (Q): CA 57.047 57.047 55.480 1.567 RESID 43 (Q): CB 30.863 30.863 31.188 -0.325 RESID 43 (Q): H 7.400 7.400 7.524 -0.124 RESID 44 (N): N 120.467 120.467 121.880 -1.413 RESID 44 (N): HA 5.005 5.005 4.659 0.346 RESID 44 (N): C 174.365 174.365 174.523 -0.158 RESID 44 (N): CA 52.381 52.381 53.334 -0.953 RESID 44 (N): CB 38.177 38.177 39.142 -0.965 RESID 44 (N): H 9.123 9.123 8.609 0.514 RESID 45 (V): N 115.479 115.479 116.796 -1.317 RESID 45 (V): HA 5.376 5.376 4.377 0.999 RESID 45 (V): C 174.908 174.908 173.978 0.930 RESID 45 (V): CA 59.022 59.022 61.815 -2.792 RESID 45 (V): CB 35.776 35.776 35.033 0.743 RESID 45 (V): H 7.732 7.732 8.130 -0.398 RESID 46 (R): N 121.146 121.146 125.167 -4.021 RESID 46 (R): HA 4.566 4.566 4.885 -0.319 RESID 46 (R): C 173.790 173.790 174.181 -0.391 RESID 46 (R): CA 54.762 54.762 54.764 -0.002 RESID 46 (R): CB 33.946 33.946 33.523 0.423 RESID 46 (R): H 8.850 8.850 8.964 -0.114 RESID 47 (V): N 122.339 122.339 123.067 -0.728 RESID 47 (V): HA 4.741 4.741 4.791 -0.050 RESID 47 (V): C 173.541 173.541 175.243 -1.702 RESID 47 (V): CA 60.893 60.893 60.621 0.272 RESID 47 (V): CB 33.563 33.563 33.808 -0.245 RESID 47 (V): H 8.444 8.444 8.474 -0.030 RESID 48 (D): N 127.701 127.701 125.623 2.078 RESID 48 (D): HA 4.946 4.946 4.955 -0.009 RESID 48 (D): C 173.744 173.744 174.672 -0.928 RESID 48 (D): CA 52.651 52.651 52.968 -0.317 RESID 48 (D): CB 45.225 45.225 44.109 1.116 RESID 48 (D): H 9.068 9.068 8.518 0.550 RESID 49 (L): N 130.945 130.945 126.475 4.470 RESID 49 (L): HA 4.774 4.774 4.620 0.154 RESID 49 (L): C 174.531 174.531 175.440 -0.909 RESID 49 (L): CA 54.337 54.337 54.124 0.213 RESID 49 (L): CB 43.192 43.192 42.785 0.407 RESID 49 (L): H 9.369 9.369 8.663 0.706 RESID 50 (N): N 126.268 126.268 126.431 -0.163 RESID 50 (N): HA 4.629 4.629 4.970 -0.341 RESID 50 (N): C 176.602 176.602 175.467 1.135 RESID 50 (N): CA 54.048 54.048 52.496 1.552 RESID 50 (N): CB 39.891 39.891 38.898 0.993 RESID 50 (N): H 8.672 8.672 8.892 -0.220 RESID 51 (R): N 125.897 125.897 124.033 1.864 RESID 51 (R): HA 3.789 3.789 4.240 -0.451 RESID 51 (R): C 175.681 175.681 176.194 -0.513 RESID 51 (R): CA 58.162 58.162 58.465 -0.303 RESID 51 (R): CB 29.944 29.944 29.835 0.108 RESID 51 (R): H 8.984 8.984 8.630 0.354 RESID 52 (E): N 116.733 116.733 120.284 -3.551 RESID 52 (E): HA 4.368 4.368 4.178 0.190 RESID 52 (E): C 178.049 178.049 177.266 0.783 RESID 52 (E): CA 58.048 58.048 58.121 -0.073 RESID 52 (E): CB 30.716 30.716 29.504 1.212 RESID 52 (E): H 8.541 8.541 8.610 -0.069 RESID 53 (T): N 106.556 106.556 107.398 -0.842 RESID 53 (T): HA 4.424 4.424 4.599 -0.175 RESID 53 (T): C 176.352 176.352 174.967 1.385 RESID 53 (T): CA 61.320 61.320 61.039 0.281 RESID 53 (T): CB 71.220 71.220 69.564 1.656 RESID 53 (T): H 8.085 8.085 7.528 0.557 RESID 54 (G): N 111.843 111.843 110.352 1.491 RESID 54 (G): C 172.690 172.690 174.402 -1.712 RESID 54 (G): CA 45.417 45.417 46.201 -0.784 RESID 54 (G): H 8.330 8.330 7.870 0.460 RESID 55 (S): N 113.844 113.844 114.248 -0.404 RESID 55 (S): HA 4.279 4.279 4.701 -0.422 RESID 55 (S): C 174.127 174.127 172.954 1.173 RESID 55 (S): CA 59.229 59.229 58.103 1.126 RESID 55 (S): CB 63.939 63.939 65.300 -1.361 RESID 55 (S): H 7.653 7.653 7.533 0.120 RESID 56 (I): N 125.286 125.286 120.610 4.676 RESID 56 (I): HA 5.082 5.082 5.015 0.067 RESID 56 (I): C 175.346 175.346 174.432 0.914 RESID 56 (I): CA 59.967 59.967 60.002 -0.035 RESID 56 (I): CB 40.165 40.165 42.486 -2.321 RESID 56 (I): H 8.478 8.478 8.427 0.051 RESID 57 (R): N 126.332 126.332 127.876 -1.544 RESID 57 (R): HA 4.740 4.740 4.531 0.209 RESID 57 (R): C 173.921 173.921 173.628 0.293 RESID 57 (R): CA 54.311 54.311 53.774 0.537 RESID 57 (R): CB 35.805 35.805 32.918 2.887 RESID 57 (R): H 8.590 8.590 8.527 0.064 RESID 58 (V): N 120.987 120.987 123.379 -2.392 RESID 58 (V): HA 4.334 4.334 4.781 -0.447 RESID 58 (V): C 174.204 174.204 174.353 -0.149 RESID 58 (V): CA 60.861 60.861 61.222 -0.361 RESID 58 (V): CB 33.383 33.383 32.070 1.313 RESID 58 (V): H 8.585 8.585 8.214 0.371 RESID 59 (F): N 124.913 124.913 126.281 -1.368 RESID 59 (F): HA 5.046 5.046 5.251 -0.205 RESID 59 (F): C 174.446 174.446 173.938 0.508 RESID 59 (F): CA 56.695 56.695 55.179 1.516 RESID 59 (F): CB 42.779 42.779 43.044 -0.265 RESID 59 (F): H 8.920 8.920 9.117 -0.197 RESID 60 (A): N 124.035 124.035 122.795 1.240 RESID 60 (A): HA 5.102 5.102 4.859 0.243 RESID 60 (A): C 176.017 176.017 175.916 0.101 RESID 60 (A): CA 50.083 50.083 50.565 -0.482 RESID 60 (A): CB 22.400 22.400 21.527 0.873 RESID 60 (A): H 9.457 9.457 9.133 0.324 RESID 61 (R): N 121.530 121.530 124.387 -2.857 RESID 61 (R): HA 4.958 4.958 5.174 -0.216 RESID 61 (R): C 176.737 176.737 175.765 0.972 RESID 61 (R): CA 55.375 55.375 55.193 0.182 RESID 61 (R): CB 31.230 31.230 32.445 -1.215 RESID 61 (R): H 8.447 8.447 8.517 -0.070 RESID 62 (K): N 124.784 124.784 125.329 -0.545 RESID 62 (K): HA 4.709 4.709 4.528 0.181 RESID 62 (K): C 173.899 173.899 174.934 -1.035 RESID 62 (K): CA 54.812 54.812 55.204 -0.392 RESID 62 (K): CB 37.147 37.147 36.400 0.747 RESID 62 (K): H 9.137 9.137 8.076 1.061 RESID 63 (D): N 122.552 122.552 124.140 -1.588 RESID 63 (D): HA 4.877 4.877 4.459 0.418 RESID 63 (D): C 175.560 175.560 175.654 -0.094 RESID 63 (D): CA 54.576 54.576 56.432 -1.856 RESID 63 (D): CB 42.841 42.841 41.908 0.932 RESID 63 (D): H 8.334 8.334 8.572 -0.238 RESID 64 (V): N 123.109 123.109 124.275 -1.166 RESID 64 (V): HA 4.557 4.557 4.899 -0.342 RESID 64 (V): C 177.260 177.260 174.767 2.493 RESID 64 (V): CA 62.268 62.268 61.496 0.772 RESID 64 (V): CB 30.348 30.348 32.106 -1.758 RESID 64 (V): H 8.693 8.693 7.806 0.887 RESID 65 (V): N 122.320 122.320 122.648 -0.328 RESID 65 (V): HA 4.939 4.939 4.565 0.374 RESID 65 (V): C 174.754 174.754 174.604 0.150 RESID 65 (V): CA 59.173 59.173 60.018 -0.845 RESID 65 (V): CB 36.289 36.289 35.606 0.683 RESID 65 (V): H 8.656 8.656 8.586 0.070 RESID 66 (D): N 119.805 119.805 120.584 -0.779 RESID 66 (D): HA 4.499 4.499 4.481 0.018 RESID 66 (D): C 176.565 176.565 175.798 0.767 RESID 66 (D): CA 57.236 57.236 56.177 1.059 RESID 66 (D): CB 41.662 41.662 41.217 0.445 RESID 66 (D): H 8.628 8.628 8.666 -0.038 RESID 67 (E): N 117.604 117.604 119.250 -1.646 RESID 67 (E): HA 4.350 4.350 4.441 -0.091 RESID 67 (E): C 173.736 173.736 174.908 -1.172 RESID 67 (E): CA 55.203 55.203 55.389 -0.187 RESID 67 (E): CB 32.240 32.240 30.282 1.958 RESID 67 (E): H 7.525 7.525 8.054 -0.529 RESID 68 (V): N 125.774 125.774 123.954 1.820 RESID 68 (V): HA 3.578 3.578 4.032 -0.454 RESID 68 (V): C 175.885 175.885 176.291 -0.406 RESID 68 (V): CA 63.397 63.397 63.779 -0.382 RESID 68 (V): CB 32.452 32.452 31.690 0.762 RESID 68 (V): H 8.573 8.573 8.507 0.066 RESID 69 (Y): N 129.859 129.859 124.978 4.881 RESID 69 (Y): HA 4.642 4.642 4.650 -0.008 RESID 69 (Y): C 176.100 176.100 175.721 0.379 RESID 69 (Y): CA 59.092 59.092 58.822 0.270 RESID 69 (Y): CB 39.830 39.830 39.757 0.073 RESID 69 (Y): H 9.801 9.801 8.302 1.499 RESID 70 (D): N 120.204 120.204 121.982 -1.778 RESID 70 (D): HA 4.772 4.772 4.988 -0.216 RESID 70 (D): C 176.622 176.622 176.561 0.061 RESID 70 (D): CA 52.885 52.885 53.661 -0.776 RESID 70 (D): CB 41.878 41.878 40.148 1.730 RESID 70 (D): H 8.348 8.348 8.375 -0.027 RESID 71 (Q): N 125.440 125.440 120.957 4.483 RESID 71 (Q): HA 4.315 4.315 3.989 0.326 RESID 71 (Q): C 175.819 175.819 176.502 -0.683 RESID 71 (Q): CA 57.914 57.914 58.297 -0.383 RESID 71 (Q): CB 28.307 28.307 28.267 0.040 RESID 71 (Q): H 9.097 9.097 8.645 0.452 RESID 72 (R): N 116.306 116.306 117.452 -1.146 RESID 72 (R): HA 4.252 4.252 4.197 0.055 RESID 72 (R): C 178.087 178.087 175.840 2.247 RESID 72 (R): CA 58.532 58.532 57.110 1.422 RESID 72 (R): CB 30.143 30.143 30.623 -0.480 RESID 72 (R): H 8.534 8.534 8.232 0.302 RESID 73 (L): N 116.734 116.734 114.135 2.599 RESID 73 (L): HA 4.621 4.621 4.581 0.040 RESID 73 (L): C 175.946 175.946 174.805 1.141 RESID 73 (L): CA 55.250 55.250 55.169 0.081 RESID 73 (L): CB 46.960 46.960 44.931 2.029 RESID 73 (L): H 7.460 7.460 7.465 -0.005 RESID 74 (E): N 118.787 118.787 122.812 -4.025 RESID 74 (E): HA 5.403 5.403 4.715 0.688 RESID 74 (E): C 173.709 173.709 174.178 -0.469 RESID 74 (E): CA 54.914 54.914 56.035 -1.121 RESID 74 (E): CB 35.053 35.053 33.568 1.486 RESID 74 (E): H 7.752 7.752 8.107 -0.355 RESID 75 (I): N 119.803 119.803 122.682 -2.879 RESID 75 (I): HA 4.507 4.507 4.581 -0.074 RESID 75 (I): C 172.126 172.126 173.772 -1.646 RESID 75 (I): CA 58.664 58.664 59.894 -1.230 RESID 75 (I): CB 42.560 42.560 41.677 0.883 RESID 75 (I): H 8.975 8.975 9.146 -0.171 RESID 76 (S): N 123.236 123.236 123.832 -0.596 RESID 76 (S): HA 4.505 4.505 4.573 -0.068 RESID 76 (S): C 176.145 176.145 175.875 0.270 RESID 76 (S): CA 58.108 58.108 58.641 -0.533 RESID 76 (S): CB 65.000 65.000 63.893 1.107 RESID 76 (S): H 8.810 8.810 8.706 0.104 RESID 77 (I): N 120.629 120.629 127.265 -6.636 RESID 77 (I): HA 3.935 3.935 3.770 0.165 RESID 77 (I): C 175.806 175.806 176.753 -0.947 RESID 77 (I): CA 61.928 61.928 64.044 -2.116 RESID 77 (I): CB 38.031 38.031 38.345 -0.314 RESID 77 (I): H 8.321 8.321 8.027 0.294 RESID 78 (E): N 121.032 121.032 116.897 4.135 RESID 78 (E): HA 4.082 4.082 4.009 0.073 RESID 78 (E): C 179.829 179.829 178.429 1.400 RESID 78 (E): CA 60.180 60.180 58.958 1.222 RESID 78 (E): CB 28.988 28.988 28.847 0.141 RESID 78 (E): H 8.222 8.222 8.541 -0.319 RESID 79 (E): N 120.710 120.710 121.026 -0.316 RESID 79 (E): HA 4.012 4.012 4.119 -0.107 RESID 79 (E): C 180.339 180.339 178.859 1.480 RESID 79 (E): CA 59.332 59.332 58.718 0.614 RESID 79 (E): CB 29.317 29.317 29.407 -0.090 RESID 79 (E): H 7.908 7.908 7.812 0.096 RESID 80 (A): N 122.879 122.879 122.162 0.717 RESID 80 (A): HA 3.966 3.966 4.212 -0.246 RESID 80 (A): C 179.833 179.833 179.829 0.004 RESID 80 (A): CA 55.881 55.881 54.916 0.965 RESID 80 (A): CB 18.870 18.870 18.199 0.671 RESID 80 (A): H 9.132 9.132 7.932 1.200 RESID 81 (Q): N 115.829 115.829 116.840 -1.011 RESID 81 (Q): HA 4.749 4.749 4.312 0.437 RESID 81 (Q): C 178.126 178.126 177.899 0.227 RESID 81 (Q): CA 57.682 57.682 58.102 -0.420 RESID 81 (Q): CB 27.307 27.307 28.565 -1.258 RESID 81 (Q): H 8.709 8.709 7.785 0.924 RESID 82 (G): N 105.531 105.531 106.585 -1.054 RESID 82 (G): C 174.917 174.917 175.098 -0.181 RESID 82 (G): CA 45.915 45.915 46.599 -0.684 RESID 82 (G): H 7.479 7.479 7.788 -0.309 RESID 83 (I): N 122.828 122.828 113.718 9.110 RESID 83 (I): HA 3.970 3.970 4.437 -0.467 RESID 83 (I): C 177.209 177.209 175.520 1.689 RESID 83 (I): CA 64.305 64.305 61.641 2.664 RESID 83 (I): CB 38.452 38.452 40.244 -1.792 RESID 83 (I): H 7.634 7.634 7.575 0.059 RESID 84 (H): N 118.927 118.927 120.084 -1.157 RESID 84 (H): HA 4.713 4.713 4.928 -0.215 RESID 84 (H): CA 55.487 55.487 54.458 1.029 RESID 84 (H): CB 33.506 33.506 32.228 1.278 RESID 84 (H): H 8.155 8.155 8.306 -0.151 RESID 85 (P): HA 4.456 4.456 4.606 -0.150 RESID 85 (P): C 177.357 177.357 177.216 0.141 RESID 85 (P): CA 64.475 64.475 64.079 0.396 RESID 85 (P): CB 32.489 32.489 32.082 0.407 RESID 86 (E): N 116.314 116.314 117.441 -1.127 RESID 86 (E): HA 4.286 4.286 4.200 0.086 RESID 86 (E): C 177.624 177.624 177.248 0.376 RESID 86 (E): CA 56.619 56.619 56.518 0.101 RESID 86 (E): CB 29.389 29.389 29.473 -0.084 RESID 86 (E): H 8.938 8.938 7.812 1.126 RESID 87 (Y): N 119.773 119.773 120.380 -0.607 RESID 87 (Y): HA 4.744 4.744 4.186 0.558 RESID 87 (Y): C 174.533 174.533 176.279 -1.746 RESID 87 (Y): CA 59.117 59.117 59.380 -0.263 RESID 87 (Y): CB 38.859 38.859 38.732 0.127 RESID 87 (Y): H 7.447 7.447 7.368 0.079 RESID 88 (M): N 118.298 118.298 117.332 0.966 RESID 88 (M): HA 4.770 4.770 4.714 0.056 RESID 88 (M): C 175.638 175.638 173.915 1.723 RESID 88 (M): CA 53.133 53.133 54.649 -1.516 RESID 88 (M): CB 37.102 37.102 35.565 1.537 RESID 88 (M): H 9.023 9.023 8.288 0.735 RESID 89 (V): N 120.157 120.157 124.489 -4.332 RESID 89 (V): HA 3.330 3.330 3.887 -0.557 RESID 89 (V): C 177.432 177.432 177.066 0.366 RESID 89 (V): CA 65.675 65.675 64.529 1.146 RESID 89 (V): CB 31.321 31.321 31.161 0.160 RESID 89 (V): H 8.313 8.313 8.591 -0.278 RESID 90 (G): N 116.935 116.935 115.541 1.394 RESID 90 (G): C 175.196 175.196 174.279 0.917 RESID 90 (G): CA 44.685 44.685 44.770 -0.085 RESID 90 (G): H 8.551 8.551 9.115 -0.564 RESID 91 (D): N 121.616 121.616 121.715 -0.099 RESID 91 (D): HA 4.790 4.790 4.957 -0.167 RESID 91 (D): C 174.431 174.431 174.991 -0.560 RESID 91 (D): CA 55.011 55.011 53.265 1.746 RESID 91 (D): CB 42.079 42.079 42.412 -0.333 RESID 91 (D): H 8.073 8.073 7.910 0.163 RESID 92 (V): N 118.919 118.919 114.114 4.805 RESID 92 (V): HA 4.709 4.709 4.570 0.139 RESID 92 (V): C 175.602 175.602 174.084 1.518 RESID 92 (V): CA 61.527 61.527 59.911 1.616 RESID 92 (V): CB 34.110 34.110 35.077 -0.967 RESID 92 (V): H 8.216 8.216 7.994 0.222 RESID 93 (V): N 123.922 123.922 121.980 1.942 RESID 93 (V): HA 4.231 4.231 4.299 -0.068 RESID 93 (V): C 174.105 174.105 174.212 -0.107 RESID 93 (V): CA 59.644 59.644 60.156 -0.512 RESID 93 (V): CB 34.661 34.661 35.696 -1.035 RESID 93 (V): H 8.812 8.812 7.899 0.913 RESID 94 (E): N 123.605 123.605 128.437 -4.832 RESID 94 (E): HA 5.347 5.347 5.197 0.150 RESID 94 (E): C 175.708 175.708 175.734 -0.026 RESID 94 (E): CA 54.979 54.979 55.350 -0.371 RESID 94 (E): CB 31.612 31.612 31.846 -0.234 RESID 94 (E): H 8.312 8.312 8.680 -0.368 RESID 95 (I): N 123.581 123.581 123.151 0.430 RESID 95 (I): HA 4.601 4.601 4.499 0.102 RESID 95 (I): C 175.081 175.081 175.047 0.034 RESID 95 (I): CA 58.601 58.601 59.634 -1.033 RESID 95 (I): CB 41.727 41.727 42.516 -0.789 RESID 95 (I): H 9.045 9.045 8.547 0.498 RESID 96 (E): N 128.094 128.094 128.117 -0.023 RESID 96 (E): HA 4.098 4.098 4.300 -0.202 RESID 96 (E): C 176.845 176.845 175.650 1.195 RESID 96 (E): CA 57.853 57.853 58.027 -0.174 RESID 96 (E): CB 28.323 28.323 29.353 -1.030 RESID 96 (E): H 9.256 9.256 8.903 0.353 RESID 97 (V): N 118.446 118.446 124.597 -6.151 RESID 97 (V): HA 4.568 4.568 4.228 0.340 RESID 97 (V): C 175.051 175.051 174.712 0.339 RESID 97 (V): CA 59.796 59.796 61.062 -1.266 RESID 97 (V): CB 32.399 32.399 32.863 -0.464 RESID 97 (V): H 8.609 8.609 8.862 -0.253 RESID 98 (T): N 119.118 119.118 119.000 0.118 RESID 98 (T): HA 3.320 3.320 4.029 -0.709 RESID 98 (T): CA 61.628 61.628 59.217 2.411 RESID 98 (T): CB 70.031 70.031 69.334 0.697 RESID 98 (T): H 7.396 7.396 7.486 -0.090 RESID 99 (P): HA 4.458 4.458 4.661 -0.203 RESID 99 (P): CA 62.348 62.348 62.506 -0.158 RESID 99 (P): CB 33.182 33.182 32.642 0.540 RESID 100 (K): HA 4.126 4.126 4.202 -0.076 RESID 100 (K): CA 58.773 58.773 57.886 0.886 RESID 100 (K): CB 32.195 32.195 32.393 -0.198 RESID 101 (D): HA 4.924 4.924 4.813 0.111 RESID 101 (D): C 176.884 176.884 176.603 0.281 RESID 101 (D): CA 54.134 54.134 54.108 0.026 RESID 101 (D): CB 40.272 40.272 40.921 -0.649 RESID 102 (F): N 118.703 118.703 121.487 -2.784 RESID 102 (F): HA 4.295 4.295 4.216 0.079 RESID 102 (F): C 176.477 176.477 177.036 -0.559 RESID 102 (F): CA 60.748 60.748 60.261 0.487 RESID 102 (F): CB 39.667 39.667 39.130 0.537 RESID 102 (F): H 7.862 7.862 7.724 0.138 RESID 103 (G): CA 47.430 47.430 47.425 0.005 RESID 104 (R): N 121.819 121.819 120.522 1.297 RESID 104 (R): HA 4.176 4.176 4.159 0.017 RESID 104 (R): C 178.912 178.912 178.382 0.530 RESID 104 (R): CA 59.235 59.235 58.141 1.094 RESID 104 (R): CB 30.000 30.000 29.580 0.420 RESID 104 (R): H 7.809 7.809 7.389 0.420 RESID 105 (I): N 120.331 120.331 121.587 -1.256 RESID 105 (I): HA 3.836 3.836 3.640 0.196 RESID 105 (I): C 179.206 179.206 177.893 1.313 RESID 105 (I): CA 63.025 63.025 64.943 -1.918 RESID 105 (I): CB 38.127 38.127 37.501 0.626 RESID 105 (I): H 7.203 7.203 7.488 -0.285 RESID 106 (A): N 124.867 124.867 121.386 3.481 RESID 106 (A): HA 3.665 3.665 3.579 0.086 RESID 106 (A): C 178.590 178.590 179.001 -0.411 RESID 106 (A): CA 54.842 54.842 55.067 -0.225 RESID 106 (A): CB 18.659 18.659 17.769 0.890 RESID 106 (A): H 8.813 8.813 8.159 0.654 RESID 107 (A): N 119.597 119.597 120.819 -1.222 RESID 107 (A): HA 4.014 4.014 4.015 -0.001 RESID 107 (A): C 180.214 180.214 179.569 0.645 RESID 107 (A): CA 55.454 55.454 54.719 0.735 RESID 107 (A): CB 18.260 18.260 18.154 0.106 RESID 107 (A): H 8.012 8.012 7.565 0.447 RESID 108 (Q): N 116.896 116.896 118.318 -1.422 RESID 108 (Q): HA 4.054 4.054 4.022 0.032 RESID 108 (Q): C 178.784 178.784 178.436 0.348 RESID 108 (Q): CA 58.705 58.705 59.019 -0.314 RESID 108 (Q): CB 28.647 28.647 28.835 -0.188 RESID 108 (Q): H 7.498 7.498 8.264 -0.765 RESID 109 (T): N 117.495 117.495 115.992 1.503 RESID 109 (T): HA 3.917 3.917 4.302 -0.385 RESID 109 (T): C 175.732 175.732 175.918 -0.186 RESID 109 (T): CA 66.989 66.989 65.451 1.538 RESID 109 (T): CB 68.766 68.766 68.487 0.279 RESID 109 (T): H 8.203 8.203 8.325 -0.122 RESID 110 (A): N 122.308 122.308 125.048 -2.740 RESID 110 (A): HA 3.854 3.854 4.023 -0.169 RESID 110 (A): C 178.380 178.380 178.838 -0.458 RESID 110 (A): CA 55.903 55.903 55.011 0.892 RESID 110 (A): CB 18.524 18.524 18.277 0.247 RESID 110 (A): H 8.668 8.668 8.041 0.627 RESID 111 (K): N 115.552 115.552 118.248 -2.696 RESID 111 (K): HA 3.923 3.923 3.959 -0.036 RESID 111 (K): C 179.111 179.111 178.861 0.250 RESID 111 (K): CA 59.825 59.825 59.312 0.513 RESID 111 (K): CB 32.251 32.251 31.619 0.632 RESID 111 (K): H 7.642 7.642 8.456 -0.814 RESID 112 (Q): N 120.178 120.178 118.565 1.613 RESID 112 (Q): HA 4.060 4.060 4.118 -0.058 RESID 112 (Q): C 178.355 178.355 178.249 0.106 RESID 112 (Q): CA 59.240 59.240 58.221 1.020 RESID 112 (Q): CB 28.250 28.250 28.499 -0.249 RESID 112 (Q): H 7.798 7.798 7.653 0.145 RESID 113 (V): N 119.799 119.799 120.667 -0.868 RESID 113 (V): HA 3.705 3.705 4.038 -0.333 RESID 113 (V): C 178.303 178.303 178.311 -0.008 RESID 113 (V): CA 66.277 66.277 66.143 0.134 RESID 113 (V): CB 31.954 31.954 31.881 0.073 RESID 113 (V): H 8.105 8.105 7.588 0.517 RESID 114 (V): N 118.265 118.265 116.722 1.543 RESID 114 (V): HA 3.392 3.392 3.689 -0.297 RESID 114 (V): C 177.360 177.360 178.067 -0.707 RESID 114 (V): CA 67.832 67.832 66.637 1.195 RESID 114 (V): CB 31.801 31.801 30.857 0.944 RESID 114 (V): H 8.180 8.180 8.324 -0.144 RESID 115 (T): N 113.460 113.460 114.391 -0.931 RESID 115 (T): HA 3.856 3.856 4.018 -0.162 RESID 115 (T): C 176.529 176.529 176.569 -0.040 RESID 115 (T): CA 66.706 66.706 66.320 0.386 RESID 115 (T): CB 69.008 69.008 68.519 0.489 RESID 115 (T): H 8.143 8.143 7.714 0.429 RESID 116 (Q): N 120.129 120.129 120.742 -0.613 RESID 116 (Q): HA 4.054 4.054 4.097 -0.043 RESID 116 (Q): C 178.100 178.100 178.755 -0.655 RESID 116 (Q): CA 58.950 58.950 58.997 -0.047 RESID 116 (Q): CB 28.244 28.244 28.616 -0.373 RESID 116 (Q): H 7.936 7.936 7.591 0.345 RESID 117 (R): N 117.838 117.838 119.888 -2.050 RESID 117 (R): HA 4.174 4.174 4.063 0.111 RESID 117 (R): C 179.138 179.138 178.505 0.633 RESID 117 (R): CA 57.461 57.461 58.578 -1.117 RESID 117 (R): CB 29.548 29.548 29.446 0.102 RESID 117 (R): H 8.240 8.240 8.106 0.134 RESID 118 (V): N 120.278 120.278 118.872 1.406 RESID 118 (V): HA 3.709 3.709 3.709 -0.000 RESID 118 (V): C 177.597 177.597 178.154 -0.557 RESID 118 (V): CA 66.246 66.246 65.897 0.349 RESID 118 (V): CB 31.785 31.785 30.881 0.904 RESID 118 (V): H 8.480 8.480 7.537 0.943 RESID 119 (R): N 120.197 120.197 119.954 0.243 RESID 119 (R): HA 4.173 4.173 4.054 0.119 RESID 119 (R): C 178.864 178.864 178.708 0.156 RESID 119 (R): CA 58.772 58.772 59.703 -0.931 RESID 119 (R): CB 29.873 29.873 29.961 -0.088 RESID 119 (R): H 7.899 7.899 8.040 -0.141 RESID 120 (E): N 118.768 118.768 119.312 -0.544 RESID 120 (E): HA 4.110 4.110 4.023 0.087 RESID 120 (E): C 177.823 177.823 178.860 -1.037 RESID 120 (E): CA 58.223 58.223 59.060 -0.837 RESID 120 (E): CB 29.854 29.854 29.141 0.713 RESID 120 (E): H 8.084 8.084 7.610 0.474 RESID 121 (A): N 121.984 121.984 121.354 0.630 RESID 121 (A): HA 4.296 4.296 4.058 0.238 RESID 121 (A): C 178.586 178.586 180.079 -1.493 RESID 121 (A): CA 53.475 53.475 55.137 -1.662 RESID 121 (A): CB 18.856 18.856 18.270 0.586 RESID 121 (A): H 7.810 7.810 8.307 -0.497 RESID 122 (E): N 118.229 118.229 118.524 -0.295 RESID 122 (E): HA 4.241 4.241 4.034 0.207 RESID 122 (E): C 176.839 176.839 178.589 -1.750 RESID 122 (E): CA 57.118 57.118 58.360 -1.242 RESID 122 (E): CB 30.018 30.018 29.359 0.659 RESID 122 (E): H 7.938 7.938 7.955 -0.017 RESID 123 (R): N 120.601 120.601 120.376 0.225 RESID 123 (R): HA 4.348 4.348 4.175 0.173 RESID 123 (R): C 176.071 176.071 175.983 0.088 RESID 123 (R): CA 56.510 56.510 56.619 -0.109 RESID 123 (R): CB 30.765 30.765 30.986 -0.221 RESID 123 (R): H 7.977 7.977 8.032 -0.055 N HA C CA CB H RESID 5 (L): 3.534 0.166 0.101 0.246 0.370 -0.001 RESID 6 (L): -0.972 0.111 1.164 0.446 -0.393 0.170 RESID 7 (D): 2.989 0.082 1.070 0.148 -0.699 0.629 RESID 8 (A): 0.144 0.108 1.066 0.186 -0.565 0.332 RESID 9 (L): -0.902 0.276 0.196 -0.567 -0.398 0.670 RESID 10 (T): 2.737 0.650 -0.187 1.842 -1.681 0.843 RESID 11 (I): 2.476 0.065 0.452 -0.320 0.154 -0.134 RESID 12 (L): 4.170 -0.062 -0.114 1.327 0.811 0.327 RESID 13 (E): -0.214 0.087 1.216 1.250 0.920 0.126 RESID 14 (K): 1.315 0.045 ----- 1.391 1.029 0.295 RESID 15 (E): ----- -0.568 ----- 0.493 2.123 ----- RESID 16 (K): ----- 0.211 ----- -0.775 1.020 ----- RESID 17 (G): ----- ----- ----- 1.127 ----- ----- RESID 18 (I): -4.641 -0.203 -0.438 0.141 -0.277 0.612 RESID 19 (S): 0.914 -0.487 ----- 1.101 -1.181 -0.216 RESID 20 (K): -1.601 0.070 0.189 0.538 0.308 0.488 RESID 21 (E): -1.748 -0.117 0.089 0.519 -0.054 -0.130 RESID 22 (I): 0.833 -0.342 1.381 0.097 -0.744 -0.060 RESID 23 (I): 0.051 0.027 -0.141 0.379 -0.365 0.329 RESID 24 (I): 2.421 -0.116 0.096 0.523 0.023 1.003 RESID 25 (E): 0.205 -0.092 0.694 0.888 0.176 0.276 RESID 26 (A): -0.296 0.192 1.783 0.048 -0.546 -0.069 RESID 27 (I): 2.598 -0.015 -0.525 0.834 0.214 1.151 RESID 28 (E): 0.823 -0.198 -0.225 1.571 0.408 1.048 RESID 29 (A): -1.859 0.151 1.464 0.561 -0.004 0.360 RESID 30 (A): -0.392 0.163 1.744 -0.287 0.376 0.504 RESID 31 (L): 0.392 0.218 -0.214 -0.465 1.372 0.592 RESID 32 (I): 3.300 0.017 0.459 0.581 -0.004 -0.099 RESID 33 (S): -1.255 0.215 0.373 -0.213 -0.568 -0.299 RESID 34 (A): -1.342 0.134 1.423 0.260 0.039 0.402 RESID 35 (Y): 1.197 0.122 0.238 1.942 -0.694 0.821 RESID 36 (K): 2.807 -0.022 -0.204 0.776 0.122 0.625 RESID 37 (R): -1.314 0.000 -0.634 -0.037 1.149 0.441 RESID 38 (N): -3.973 0.225 -1.582 -0.196 2.818 -0.027 RESID 39 (F): -1.137 -0.109 ----- 2.507 0.798 0.712 RESID 40 (N): ----- -0.536 ----- 3.493 ----- ----- RESID 41 (Q): ----- -0.171 -0.429 0.874 0.626 ----- RESID 42 (A): -0.542 0.200 -0.716 -0.467 1.548 -0.261 RESID 43 (Q): 0.849 -0.150 1.282 1.567 -0.325 -0.124 RESID 44 (N): -1.413 0.346 -0.158 -0.953 -0.965 0.514 RESID 45 (V): -1.317 0.999 0.930 -2.792 0.743 -0.398 RESID 46 (R): -4.021 -0.319 -0.391 -0.002 0.423 -0.114 RESID 47 (V): -0.728 -0.050 -1.702 0.272 -0.245 -0.030 RESID 48 (D): 2.078 -0.009 -0.928 -0.317 1.116 0.550 RESID 49 (L): 4.470 0.154 -0.909 0.213 0.407 0.706 RESID 50 (N): -0.163 -0.341 1.135 1.552 0.993 -0.220 RESID 51 (R): 1.864 -0.451 -0.513 -0.303 0.108 0.354 RESID 52 (E): -3.551 0.190 0.783 -0.073 1.212 -0.069 RESID 53 (T): -0.842 -0.175 1.385 0.281 1.656 0.557 RESID 54 (G): 1.491 ----- -1.712 -0.784 ----- 0.460 RESID 55 (S): -0.404 -0.422 1.173 1.126 -1.361 0.120 RESID 56 (I): 4.676 0.067 0.914 -0.035 -2.321 0.051 RESID 57 (R): -1.544 0.209 0.293 0.537 2.887 0.064 RESID 58 (V): -2.392 -0.447 -0.149 -0.361 1.313 0.371 RESID 59 (F): -1.368 -0.205 0.508 1.516 -0.265 -0.197 RESID 60 (A): 1.240 0.243 0.101 -0.482 0.873 0.324 RESID 61 (R): -2.857 -0.216 0.972 0.182 -1.215 -0.070 RESID 62 (K): -0.545 0.181 -1.035 -0.392 0.747 1.061 RESID 63 (D): -1.588 0.418 -0.094 -1.856 0.932 -0.238 RESID 64 (V): -1.166 -0.342 2.493 0.772 -1.758 0.887 RESID 65 (V): -0.328 0.374 0.150 -0.845 0.683 0.070 RESID 66 (D): -0.779 0.018 0.767 1.059 0.445 -0.038 RESID 67 (E): -1.646 -0.091 -1.172 -0.187 1.958 -0.529 RESID 68 (V): 1.820 -0.454 -0.406 -0.382 0.762 0.066 RESID 69 (Y): 4.881 -0.008 0.379 0.270 0.073 1.499 RESID 70 (D): -1.778 -0.216 0.061 -0.776 1.730 -0.027 RESID 71 (Q): 4.483 0.326 -0.683 -0.383 0.040 0.452 RESID 72 (R): -1.146 0.055 2.247 1.422 -0.480 0.302 RESID 73 (L): 2.599 0.040 1.141 0.081 2.029 -0.005 RESID 74 (E): -4.025 0.688 -0.469 -1.121 1.486 -0.355 RESID 75 (I): -2.879 -0.074 -1.646 -1.230 0.883 -0.171 RESID 76 (S): -0.596 -0.068 0.270 -0.533 1.107 0.104 RESID 77 (I): -6.636 0.165 -0.947 -2.116 -0.314 0.294 RESID 78 (E): 4.135 0.073 1.400 1.222 0.141 -0.319 RESID 79 (E): -0.316 -0.107 1.480 0.614 -0.090 0.096 RESID 80 (A): 0.717 -0.246 0.004 0.965 0.671 1.200 RESID 81 (Q): -1.011 0.437 0.227 -0.420 -1.258 0.924 RESID 82 (G): -1.054 ----- -0.181 -0.684 ----- -0.309 RESID 83 (I): 9.110 -0.467 1.689 2.664 -1.792 0.059 RESID 84 (H): -1.157 -0.215 ----- 1.029 1.278 -0.151 RESID 85 (P): ----- -0.150 0.141 0.396 0.407 ----- RESID 86 (E): -1.127 0.086 0.376 0.101 -0.084 1.126 RESID 87 (Y): -0.607 0.558 -1.746 -0.263 0.127 0.079 RESID 88 (M): 0.966 0.056 1.723 -1.516 1.537 0.735 RESID 89 (V): -4.332 -0.557 0.366 1.146 0.160 -0.278 RESID 90 (G): 1.394 ----- 0.917 -0.085 ----- -0.564 RESID 91 (D): -0.099 -0.167 -0.560 1.746 -0.333 0.163 RESID 92 (V): 4.805 0.139 1.518 1.616 -0.967 0.222 RESID 93 (V): 1.942 -0.068 -0.107 -0.512 -1.035 0.913 RESID 94 (E): -4.832 0.150 -0.026 -0.371 -0.234 -0.368 RESID 95 (I): 0.430 0.102 0.034 -1.033 -0.789 0.498 RESID 96 (E): -0.023 -0.202 1.195 -0.174 -1.030 0.353 RESID 97 (V): -6.151 0.340 0.339 -1.266 -0.464 -0.253 RESID 98 (T): 0.118 -0.709 ----- 2.411 0.697 -0.090 RESID 99 (P): ----- -0.203 ----- -0.158 0.540 ----- RESID 100 (K): ----- -0.076 ----- 0.886 -0.198 ----- RESID 101 (D): ----- 0.111 0.281 0.026 -0.649 ----- RESID 102 (F): -2.784 0.079 -0.559 0.487 0.537 0.138 RESID 103 (G): ----- ----- ----- 0.005 ----- ----- RESID 104 (R): 1.297 0.017 0.530 1.094 0.420 0.420 RESID 105 (I): -1.256 0.196 1.313 -1.918 0.626 -0.285 RESID 106 (A): 3.481 0.086 -0.411 -0.225 0.890 0.654 RESID 107 (A): -1.222 -0.001 0.645 0.735 0.106 0.447 RESID 108 (Q): -1.422 0.032 0.348 -0.314 -0.188 -0.765 RESID 109 (T): 1.503 -0.385 -0.186 1.538 0.279 -0.122 RESID 110 (A): -2.740 -0.169 -0.458 0.892 0.247 0.627 RESID 111 (K): -2.696 -0.036 0.250 0.513 0.632 -0.814 RESID 112 (Q): 1.613 -0.058 0.106 1.020 -0.249 0.145 RESID 113 (V): -0.868 -0.333 -0.008 0.134 0.073 0.517 RESID 114 (V): 1.543 -0.297 -0.707 1.195 0.944 -0.144 RESID 115 (T): -0.931 -0.162 -0.040 0.386 0.489 0.429 RESID 116 (Q): -0.613 -0.043 -0.655 -0.047 -0.373 0.345 RESID 117 (R): -2.050 0.111 0.633 -1.117 0.102 0.134 RESID 118 (V): 1.406 -0.000 -0.557 0.349 0.904 0.943 RESID 119 (R): 0.243 0.119 0.156 -0.931 -0.088 -0.141 RESID 120 (E): -0.544 0.087 -1.037 -0.837 0.713 0.474 RESID 121 (A): 0.630 0.238 -1.493 -1.662 0.586 -0.497 RESID 122 (E): -0.295 0.207 -1.750 -1.242 0.659 -0.017 RESID 123 (R): 0.225 0.173 0.088 -0.109 -0.221 -0.055 DATA CS_STAT_INFO N RMS: 2.459 ppm Count: 109 Average Difference: 0.047 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 125 Average Difference: -0.025 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 108 Average Difference: -0.189 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 120 Average Difference: -0.218 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 114 Average Difference: -0.240 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 109 Average Difference: -0.222 +/- 0.449 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.167 -0.029 RESID 4 (E): C 179.152 179.152 178.376 0.776 RESID 4 (E): CA 59.566 59.566 59.304 0.262 RESID 4 (E): CB 29.407 29.407 29.168 0.239 RESID 5 (L): N 121.360 121.360 116.779 4.581 RESID 5 (L): HA 4.195 4.195 4.073 0.122 RESID 5 (L): C 178.179 178.179 178.312 -0.133 RESID 5 (L): CA 57.830 57.830 57.665 0.165 RESID 5 (L): CB 41.630 41.630 41.286 0.344 RESID 5 (L): H 7.877 7.877 7.971 -0.094 RESID 6 (L): N 118.058 118.058 119.677 -1.619 RESID 6 (L): HA 3.919 3.919 3.905 0.014 RESID 6 (L): C 180.274 180.274 179.062 1.212 RESID 6 (L): CA 58.221 58.221 57.622 0.599 RESID 6 (L): CB 40.684 40.684 41.105 -0.421 RESID 6 (L): H 7.685 7.685 7.360 0.325 RESID 7 (D): N 120.662 120.662 118.035 2.627 RESID 7 (D): HA 4.416 4.416 4.354 0.062 RESID 7 (D): C 178.738 178.738 177.955 0.783 RESID 7 (D): CA 57.519 57.519 56.909 0.610 RESID 7 (D): CB 40.167 40.167 40.680 -0.513 RESID 7 (D): H 8.427 8.427 7.762 0.665 RESID 8 (A): N 122.612 122.612 122.749 -0.137 RESID 8 (A): HA 4.146 4.146 3.926 0.220 RESID 8 (A): C 180.787 180.787 179.482 1.305 RESID 8 (A): CA 55.165 55.165 55.373 -0.208 RESID 8 (A): CB 17.711 17.711 18.649 -0.938 RESID 8 (A): H 7.847 7.847 7.876 -0.029 RESID 9 (L): N 116.977 116.977 117.406 -0.429 RESID 9 (L): HA 4.115 4.115 3.823 0.292 RESID 9 (L): C 179.510 179.510 179.446 0.064 RESID 9 (L): CA 57.468 57.468 57.833 -0.365 RESID 9 (L): CB 41.203 41.203 41.618 -0.416 RESID 9 (L): H 8.256 8.256 7.620 0.636 RESID 10 (T): N 118.764 118.764 115.817 2.947 RESID 10 (T): HA 4.487 4.487 3.904 0.583 RESID 10 (T): C 176.567 176.567 177.267 -0.700 RESID 10 (T): CA 68.768 68.768 66.552 2.216 RESID 10 (T): CB 66.961 66.961 68.674 -1.713 RESID 10 (T): H 8.218 8.218 7.375 0.843 RESID 11 (I): N 122.555 122.555 121.314 1.241 RESID 11 (I): HA 3.779 3.779 3.741 0.038 RESID 11 (I): C 177.793 177.793 177.732 0.061 RESID 11 (I): CA 64.695 64.695 64.949 -0.254 RESID 11 (I): CB 37.856 37.856 37.641 0.215 RESID 11 (I): H 7.632 7.632 7.946 -0.314 RESID 12 (L): N 120.469 120.469 118.286 2.183 RESID 12 (L): HA 4.065 4.065 3.994 0.071 RESID 12 (L): C 179.139 179.139 178.908 0.231 RESID 12 (L): CA 57.944 57.944 57.048 0.896 RESID 12 (L): CB 42.170 42.170 40.762 1.408 RESID 12 (L): H 7.951 7.951 7.663 0.288 RESID 13 (E): N 119.669 119.669 118.055 1.614 RESID 13 (E): HA 4.183 4.183 4.003 0.180 RESID 13 (E): C 179.007 179.007 177.448 1.559 RESID 13 (E): CA 59.703 59.703 58.733 0.969 RESID 13 (E): CB 30.110 30.110 28.836 1.274 RESID 13 (E): H 8.003 8.003 7.947 0.056 RESID 14 (K): N 118.935 118.935 117.822 1.113 RESID 14 (K): HA 4.124 4.124 4.070 0.054 RESID 14 (K): CA 58.847 58.847 57.720 1.127 RESID 14 (K): CB 33.053 33.053 32.976 0.077 RESID 14 (K): H 7.862 7.862 7.372 0.490 RESID 15 (E): HA 3.693 3.693 4.373 -0.680 RESID 15 (E): CA 56.688 56.688 55.709 0.979 RESID 15 (E): CB 32.204 32.204 30.265 1.939 RESID 16 (K): HA 4.678 4.678 4.251 0.427 RESID 16 (K): CA 55.135 55.135 56.212 -1.077 RESID 16 (K): CB 34.049 34.049 33.108 0.941 RESID 17 (G): CA 46.541 46.541 45.795 0.746 RESID 18 (I): N 115.364 115.364 113.792 1.572 RESID 18 (I): HA 4.079 4.079 4.494 -0.415 RESID 18 (I): C 174.751 174.751 174.017 0.734 RESID 18 (I): CA 60.333 60.333 59.427 0.906 RESID 18 (I): CB 39.044 39.044 40.440 -1.396 RESID 18 (I): H 8.203 8.203 7.385 0.818 RESID 19 (S): N 119.891 119.891 116.449 3.442 RESID 19 (S): HA 4.362 4.362 4.891 -0.529 RESID 19 (S): CA 58.476 58.476 57.671 0.805 RESID 19 (S): CB 63.533 63.533 65.434 -1.901 RESID 19 (S): H 8.253 8.253 8.213 0.040 RESID 20 (K): N 124.782 124.782 125.620 -0.838 RESID 20 (K): HA 4.137 4.137 4.106 0.031 RESID 20 (K): C 177.889 177.889 177.634 0.255 RESID 20 (K): CA 59.485 59.485 58.728 0.757 RESID 20 (K): CB 32.711 32.711 32.404 0.307 RESID 20 (K): H 8.918 8.918 8.748 0.170 RESID 21 (E): N 117.831 117.831 119.708 -1.877 RESID 21 (E): HA 3.957 3.957 4.066 -0.109 RESID 21 (E): C 178.822 178.822 178.764 0.058 RESID 21 (E): CA 59.529 59.529 58.910 0.619 RESID 21 (E): CB 29.237 29.237 29.223 0.014 RESID 21 (E): H 8.361 8.361 8.539 -0.178 RESID 22 (I): N 118.690 118.690 118.436 0.254 RESID 22 (I): HA 3.884 3.884 3.890 -0.006 RESID 22 (I): C 179.247 179.247 177.542 1.705 RESID 22 (I): CA 63.735 63.735 63.915 -0.180 RESID 22 (I): CB 37.415 37.415 37.913 -0.498 RESID 22 (I): H 7.353 7.353 7.362 -0.009 RESID 23 (I): N 120.880 120.880 120.942 -0.062 RESID 23 (I): HA 3.733 3.733 3.673 0.060 RESID 23 (I): C 177.817 177.817 177.864 -0.047 RESID 23 (I): CA 64.172 64.172 63.622 0.550 RESID 23 (I): CB 36.473 36.473 36.709 -0.236 RESID 23 (I): H 7.571 7.571 7.165 0.406 RESID 24 (I): N 121.460 121.460 119.196 2.264 RESID 24 (I): HA 3.486 3.486 3.603 -0.117 RESID 24 (I): C 177.759 177.759 177.952 -0.193 RESID 24 (I): CA 66.641 66.641 66.239 0.402 RESID 24 (I): CB 37.307 37.307 37.347 -0.040 RESID 24 (I): H 8.709 8.709 7.760 0.949 RESID 25 (E): N 119.323 119.323 118.398 0.925 RESID 25 (E): HA 4.177 4.177 4.336 -0.159 RESID 25 (E): C 179.348 179.348 178.632 0.716 RESID 25 (E): CA 59.951 59.951 59.093 0.858 RESID 25 (E): CB 29.340 29.340 28.993 0.347 RESID 25 (E): H 8.048 8.048 7.781 0.267 RESID 26 (A): N 122.390 122.390 122.848 -0.458 RESID 26 (A): HA 4.325 4.325 4.104 0.221 RESID 26 (A): C 181.440 181.440 179.795 1.645 RESID 26 (A): CA 54.935 54.935 54.946 -0.011 RESID 26 (A): CB 17.834 17.834 18.263 -0.429 RESID 26 (A): H 7.768 7.768 7.745 0.023 RESID 27 (I): N 122.342 122.342 119.418 2.924 RESID 27 (I): HA 3.575 3.575 3.593 -0.018 RESID 27 (I): C 177.541 177.541 178.097 -0.556 RESID 27 (I): CA 66.536 66.536 65.784 0.752 RESID 27 (I): CB 37.886 37.886 37.680 0.206 RESID 27 (I): H 8.805 8.805 7.753 1.052 RESID 28 (E): N 120.188 120.188 119.323 0.865 RESID 28 (E): HA 3.687 3.687 3.935 -0.248 RESID 28 (E): C 178.707 178.707 179.032 -0.325 RESID 28 (E): CA 61.458 61.458 59.889 1.569 RESID 28 (E): CB 29.624 29.624 29.188 0.436 RESID 28 (E): H 8.882 8.882 7.791 1.091 RESID 29 (A): N 119.293 119.293 121.232 -1.939 RESID 29 (A): HA 4.214 4.214 4.242 -0.028 RESID 29 (A): C 181.200 181.200 179.537 1.663 RESID 29 (A): CA 55.435 55.435 54.644 0.791 RESID 29 (A): CB 18.090 18.090 18.179 -0.089 RESID 29 (A): H 8.065 8.065 7.585 0.480 RESID 30 (A): N 121.729 121.729 122.828 -1.099 RESID 30 (A): HA 4.307 4.307 4.136 0.171 RESID 30 (A): C 181.315 181.315 179.536 1.779 RESID 30 (A): CA 54.594 54.594 55.030 -0.436 RESID 30 (A): CB 18.704 18.704 18.314 0.390 RESID 30 (A): H 8.099 8.099 7.930 0.169 RESID 31 (L): N 120.900 120.900 120.038 0.862 RESID 31 (L): HA 4.347 4.347 4.152 0.195 RESID 31 (L): C 179.137 179.137 179.280 -0.143 RESID 31 (L): CA 57.569 57.569 58.229 -0.660 RESID 31 (L): CB 42.353 42.353 41.008 1.345 RESID 31 (L): H 8.863 8.863 8.338 0.525 RESID 32 (I): N 122.410 122.410 118.975 3.435 RESID 32 (I): HA 3.699 3.699 3.699 0.000 RESID 32 (I): C 178.303 178.303 177.911 0.392 RESID 32 (I): CA 66.066 66.066 65.193 0.873 RESID 32 (I): CB 37.882 37.882 37.909 -0.027 RESID 32 (I): H 8.234 8.234 7.802 0.432 RESID 33 (S): N 114.201 114.201 115.786 -1.585 RESID 33 (S): HA 4.311 4.311 4.157 0.154 RESID 33 (S): C 177.012 177.012 176.793 0.219 RESID 33 (S): CA 61.860 61.860 61.766 0.094 RESID 33 (S): CB 62.508 62.508 63.254 -0.746 RESID 33 (S): H 7.558 7.558 7.999 -0.441 RESID 34 (A): N 122.893 122.893 124.786 -1.893 RESID 34 (A): HA 4.215 4.215 4.072 0.143 RESID 34 (A): C 180.814 180.814 179.342 1.472 RESID 34 (A): CA 55.283 55.283 55.011 0.272 RESID 34 (A): CB 18.273 18.273 18.200 0.073 RESID 34 (A): H 8.409 8.409 8.331 0.078 RESID 35 (Y): N 120.259 120.259 118.956 1.303 RESID 35 (Y): HA 4.393 4.393 4.310 0.083 RESID 35 (Y): C 177.892 177.892 178.319 -0.427 RESID 35 (Y): CA 63.071 63.071 61.032 2.039 RESID 35 (Y): CB 38.021 38.021 38.784 -0.763 RESID 35 (Y): H 8.975 8.975 8.194 0.781 RESID 36 (K): N 120.942 120.942 120.395 0.547 RESID 36 (K): HA 4.032 4.032 4.041 -0.009 RESID 36 (K): C 177.797 177.797 179.119 -1.322 RESID 36 (K): CA 59.900 59.900 59.375 0.525 RESID 36 (K): CB 32.429 32.429 32.226 0.203 RESID 36 (K): H 8.654 8.654 8.219 0.435 RESID 37 (R): N 115.139 115.139 117.931 -2.792 RESID 37 (R): HA 4.101 4.101 4.057 0.044 RESID 37 (R): C 177.517 177.517 177.962 -0.445 RESID 37 (R): CA 58.276 58.276 58.657 -0.381 RESID 37 (R): CB 31.014 31.014 29.786 1.228 RESID 37 (R): H 8.138 8.138 7.936 0.202 RESID 38 (N): N 112.555 112.555 115.869 -3.314 RESID 38 (N): HA 4.540 4.540 4.315 0.225 RESID 38 (N): C 173.994 173.994 174.852 -0.858 RESID 38 (N): CA 54.722 54.722 54.938 -0.216 RESID 38 (N): CB 42.077 42.077 39.469 2.608 RESID 38 (N): H 7.426 7.426 7.497 -0.071 RESID 39 (F): N 116.711 116.711 117.375 -0.664 RESID 39 (F): HA 4.569 4.569 4.680 -0.111 RESID 39 (F): CA 58.913 58.913 56.568 2.345 RESID 39 (F): CB 39.781 39.781 38.804 0.977 RESID 39 (F): H 7.959 7.959 7.658 0.301 RESID 40 (N): HA 4.018 4.018 4.553 -0.535 RESID 40 (N): CA 58.944 58.944 55.539 3.405 RESID 41 (Q): HA 4.298 4.298 4.485 -0.187 RESID 41 (Q): C 175.237 175.237 175.609 -0.372 RESID 41 (Q): CA 57.360 57.360 56.421 0.939 RESID 41 (Q): CB 28.724 28.724 28.139 0.585 RESID 42 (A): N 120.514 120.514 121.362 -0.848 RESID 42 (A): HA 4.622 4.622 4.420 0.202 RESID 42 (A): C 175.922 175.922 176.558 -0.636 RESID 42 (A): CA 51.841 51.841 52.221 -0.380 RESID 42 (A): CB 21.576 21.576 20.142 1.433 RESID 42 (A): H 7.817 7.817 8.096 -0.279 RESID 43 (Q): N 117.594 117.594 115.075 2.519 RESID 43 (Q): HA 4.265 4.265 4.492 -0.227 RESID 43 (Q): C 174.942 174.942 173.610 1.332 RESID 43 (Q): CA 57.047 57.047 55.356 1.690 RESID 43 (Q): CB 30.863 30.863 31.681 -0.818 RESID 43 (Q): H 7.400 7.400 7.497 -0.097 RESID 44 (N): N 120.467 120.467 119.630 0.837 RESID 44 (N): HA 5.005 5.005 4.708 0.297 RESID 44 (N): C 174.365 174.365 174.118 0.247 RESID 44 (N): CA 52.381 52.381 52.788 -0.407 RESID 44 (N): CB 38.177 38.177 39.126 -0.949 RESID 44 (N): H 9.123 9.123 8.565 0.558 RESID 45 (V): N 115.479 115.479 117.285 -1.806 RESID 45 (V): HA 5.376 5.376 4.293 1.083 RESID 45 (V): C 174.908 174.908 174.159 0.749 RESID 45 (V): CA 59.022 59.022 61.661 -2.639 RESID 45 (V): CB 35.776 35.776 35.112 0.664 RESID 45 (V): H 7.732 7.732 8.201 -0.469 RESID 46 (R): N 121.146 121.146 126.725 -5.579 RESID 46 (R): HA 4.566 4.566 4.759 -0.193 RESID 46 (R): C 173.790 173.790 174.851 -1.061 RESID 46 (R): CA 54.762 54.762 55.004 -0.242 RESID 46 (R): CB 33.946 33.946 31.960 1.986 RESID 46 (R): H 8.850 8.850 9.051 -0.201 RESID 47 (V): N 122.339 122.339 124.800 -2.461 RESID 47 (V): HA 4.741 4.741 4.537 0.204 RESID 47 (V): C 173.541 173.541 175.892 -2.351 RESID 47 (V): CA 60.893 60.893 61.477 -0.584 RESID 47 (V): CB 33.563 33.563 32.718 0.845 RESID 47 (V): H 8.444 8.444 8.437 0.007 RESID 48 (D): N 127.701 127.701 126.016 1.685 RESID 48 (D): HA 4.946 4.946 4.916 0.030 RESID 48 (D): C 173.744 173.744 174.470 -0.726 RESID 48 (D): CA 52.651 52.651 53.185 -0.534 RESID 48 (D): CB 45.225 45.225 43.262 1.963 RESID 48 (D): H 9.068 9.068 8.470 0.598 RESID 49 (L): N 130.945 130.945 125.994 4.951 RESID 49 (L): HA 4.774 4.774 4.455 0.319 RESID 49 (L): C 174.531 174.531 175.873 -1.342 RESID 49 (L): CA 54.337 54.337 55.022 -0.685 RESID 49 (L): CB 43.192 43.192 43.452 -0.260 RESID 49 (L): H 9.369 9.369 8.554 0.815 RESID 50 (N): N 126.268 126.268 124.412 1.856 RESID 50 (N): HA 4.629 4.629 5.028 -0.399 RESID 50 (N): C 176.602 176.602 175.275 1.327 RESID 50 (N): CA 54.048 54.048 52.441 1.607 RESID 50 (N): CB 39.891 39.891 38.927 0.964 RESID 50 (N): H 8.672 8.672 8.859 -0.187 RESID 51 (R): N 125.897 125.897 123.959 1.938 RESID 51 (R): HA 3.789 3.789 4.259 -0.470 RESID 51 (R): C 175.681 175.681 176.105 -0.424 RESID 51 (R): CA 58.162 58.162 58.555 -0.393 RESID 51 (R): CB 29.944 29.944 29.837 0.107 RESID 51 (R): H 8.984 8.984 8.715 0.269 RESID 52 (E): N 116.733 116.733 118.515 -1.782 RESID 52 (E): HA 4.368 4.368 4.175 0.193 RESID 52 (E): C 178.049 178.049 177.051 0.998 RESID 52 (E): CA 58.048 58.048 58.064 -0.016 RESID 52 (E): CB 30.716 30.716 29.475 1.241 RESID 52 (E): H 8.541 8.541 8.387 0.154 RESID 53 (T): N 106.556 106.556 109.278 -2.722 RESID 53 (T): HA 4.424 4.424 4.490 -0.066 RESID 53 (T): C 176.352 176.352 175.423 0.929 RESID 53 (T): CA 61.320 61.320 60.747 0.573 RESID 53 (T): CB 71.220 71.220 70.032 1.188 RESID 53 (T): H 8.085 8.085 7.624 0.461 RESID 54 (G): N 111.843 111.843 110.772 1.071 RESID 54 (G): C 172.690 172.690 174.361 -1.671 RESID 54 (G): CA 45.417 45.417 46.278 -0.861 RESID 54 (G): H 8.330 8.330 7.882 0.448 RESID 55 (S): N 113.844 113.844 114.066 -0.222 RESID 55 (S): HA 4.279 4.279 4.708 -0.429 RESID 55 (S): C 174.127 174.127 173.017 1.110 RESID 55 (S): CA 59.229 59.229 57.671 1.558 RESID 55 (S): CB 63.939 63.939 65.688 -1.748 RESID 55 (S): H 7.653 7.653 7.518 0.135 RESID 56 (I): N 125.286 125.286 120.358 4.928 RESID 56 (I): HA 5.082 5.082 4.389 0.693 RESID 56 (I): C 175.346 175.346 174.338 1.008 RESID 56 (I): CA 59.967 59.967 60.621 -0.654 RESID 56 (I): CB 40.165 40.165 41.904 -1.739 RESID 56 (I): H 8.478 8.478 8.421 0.057 RESID 57 (R): N 126.332 126.332 127.377 -1.045 RESID 57 (R): HA 4.740 4.740 4.537 0.203 RESID 57 (R): C 173.921 173.921 173.593 0.328 RESID 57 (R): CA 54.311 54.311 53.975 0.336 RESID 57 (R): CB 35.805 35.805 33.044 2.761 RESID 57 (R): H 8.590 8.590 8.218 0.372 RESID 58 (V): N 120.987 120.987 122.952 -1.965 RESID 58 (V): HA 4.334 4.334 3.979 0.355 RESID 58 (V): C 174.204 174.204 173.601 0.603 RESID 58 (V): CA 60.861 60.861 61.519 -0.658 RESID 58 (V): CB 33.383 33.383 31.739 1.644 RESID 58 (V): H 8.585 8.585 8.223 0.362 RESID 59 (F): N 124.913 124.913 126.312 -1.399 RESID 59 (F): HA 5.046 5.046 5.370 -0.324 RESID 59 (F): C 174.446 174.446 174.184 0.262 RESID 59 (F): CA 56.695 56.695 55.281 1.414 RESID 59 (F): CB 42.779 42.779 43.329 -0.550 RESID 59 (F): H 8.920 8.920 8.142 0.778 RESID 60 (A): N 124.035 124.035 123.205 0.830 RESID 60 (A): HA 5.102 5.102 4.839 0.263 RESID 60 (A): C 176.017 176.017 176.048 -0.031 RESID 60 (A): CA 50.083 50.083 50.521 -0.438 RESID 60 (A): CB 22.400 22.400 20.966 1.434 RESID 60 (A): H 9.457 9.457 8.734 0.723 RESID 61 (R): N 121.530 121.530 124.440 -2.910 RESID 61 (R): HA 4.958 4.958 4.985 -0.027 RESID 61 (R): C 176.737 176.737 175.726 1.011 RESID 61 (R): CA 55.375 55.375 55.736 -0.361 RESID 61 (R): CB 31.230 31.230 31.306 -0.076 RESID 61 (R): H 8.447 8.447 8.776 -0.329 RESID 62 (K): N 124.784 124.784 126.125 -1.341 RESID 62 (K): HA 4.709 4.709 4.487 0.222 RESID 62 (K): C 173.899 173.899 174.919 -1.020 RESID 62 (K): CA 54.812 54.812 55.121 -0.309 RESID 62 (K): CB 37.147 37.147 35.538 1.609 RESID 62 (K): H 9.137 9.137 8.231 0.906 RESID 63 (D): N 122.552 122.552 125.288 -2.736 RESID 63 (D): HA 4.877 4.877 4.599 0.278 RESID 63 (D): C 175.560 175.560 175.986 -0.426 RESID 63 (D): CA 54.576 54.576 54.918 -0.342 RESID 63 (D): CB 42.841 42.841 41.775 1.066 RESID 63 (D): H 8.334 8.334 8.804 -0.470 RESID 64 (V): N 123.109 123.109 127.278 -4.169 RESID 64 (V): HA 4.557 4.557 4.544 0.013 RESID 64 (V): C 177.260 177.260 175.662 1.598 RESID 64 (V): CA 62.268 62.268 63.126 -0.858 RESID 64 (V): CB 30.348 30.348 31.047 -0.700 RESID 64 (V): H 8.693 8.693 8.059 0.634 RESID 65 (V): N 122.320 122.320 123.156 -0.836 RESID 65 (V): HA 4.939 4.939 4.475 0.464 RESID 65 (V): C 174.754 174.754 174.979 -0.225 RESID 65 (V): CA 59.173 59.173 59.533 -0.360 RESID 65 (V): CB 36.289 36.289 35.971 0.319 RESID 65 (V): H 8.656 8.656 8.518 0.138 RESID 66 (D): N 119.805 119.805 121.863 -2.058 RESID 66 (D): HA 4.499 4.499 4.365 0.134 RESID 66 (D): C 176.565 176.565 175.956 0.609 RESID 66 (D): CA 57.236 57.236 56.210 1.026 RESID 66 (D): CB 41.662 41.662 41.114 0.548 RESID 66 (D): H 8.628 8.628 8.714 -0.086 RESID 67 (E): N 117.604 117.604 117.814 -0.210 RESID 67 (E): HA 4.350 4.350 4.545 -0.195 RESID 67 (E): C 173.736 173.736 175.918 -2.182 RESID 67 (E): CA 55.203 55.203 55.160 0.043 RESID 67 (E): CB 32.240 32.240 32.882 -0.642 RESID 67 (E): H 7.525 7.525 7.714 -0.189 RESID 68 (V): N 125.774 125.774 123.449 2.325 RESID 68 (V): HA 3.578 3.578 3.936 -0.358 RESID 68 (V): C 175.885 175.885 175.527 0.358 RESID 68 (V): CA 63.397 63.397 64.066 -0.669 RESID 68 (V): CB 32.452 32.452 31.555 0.897 RESID 68 (V): H 8.573 8.573 8.549 0.024 RESID 69 (Y): N 129.859 129.859 127.072 2.787 RESID 69 (Y): HA 4.642 4.642 4.630 0.012 RESID 69 (Y): C 176.100 176.100 175.470 0.630 RESID 69 (Y): CA 59.092 59.092 58.141 0.951 RESID 69 (Y): CB 39.830 39.830 40.452 -0.622 RESID 69 (Y): H 9.801 9.801 8.573 1.228 RESID 70 (D): N 120.204 120.204 120.308 -0.104 RESID 70 (D): HA 4.772 4.772 4.885 -0.113 RESID 70 (D): C 176.622 176.622 176.184 0.438 RESID 70 (D): CA 52.885 52.885 52.977 -0.092 RESID 70 (D): CB 41.878 41.878 41.318 0.560 RESID 70 (D): H 8.348 8.348 7.860 0.488 RESID 71 (Q): N 125.440 125.440 124.635 0.805 RESID 71 (Q): HA 4.315 4.315 4.001 0.314 RESID 71 (Q): C 175.819 175.819 176.918 -1.099 RESID 71 (Q): CA 57.914 57.914 58.207 -0.293 RESID 71 (Q): CB 28.307 28.307 28.845 -0.538 RESID 71 (Q): H 9.097 9.097 8.769 0.328 RESID 72 (R): N 116.306 116.306 114.610 1.696 RESID 72 (R): HA 4.252 4.252 4.132 0.120 RESID 72 (R): C 178.087 178.087 175.907 2.180 RESID 72 (R): CA 58.532 58.532 57.629 0.903 RESID 72 (R): CB 30.143 30.143 30.619 -0.476 RESID 72 (R): H 8.534 8.534 7.959 0.575 RESID 73 (L): N 116.734 116.734 113.959 2.775 RESID 73 (L): HA 4.621 4.621 4.661 -0.040 RESID 73 (L): C 175.946 175.946 175.059 0.887 RESID 73 (L): CA 55.250 55.250 55.506 -0.256 RESID 73 (L): CB 46.960 46.960 44.401 2.559 RESID 73 (L): H 7.460 7.460 7.459 0.001 RESID 74 (E): N 118.787 118.787 122.066 -3.279 RESID 74 (E): HA 5.403 5.403 4.652 0.751 RESID 74 (E): C 173.709 173.709 174.561 -0.852 RESID 74 (E): CA 54.914 54.914 55.696 -0.782 RESID 74 (E): CB 35.053 35.053 33.492 1.561 RESID 74 (E): H 7.752 7.752 8.071 -0.319 RESID 75 (I): N 119.803 119.803 121.997 -2.194 RESID 75 (I): HA 4.507 4.507 4.455 0.052 RESID 75 (I): C 172.126 172.126 173.720 -1.594 RESID 75 (I): CA 58.664 58.664 60.433 -1.769 RESID 75 (I): CB 42.560 42.560 42.177 0.383 RESID 75 (I): H 8.975 8.975 8.553 0.422 RESID 76 (S): N 123.236 123.236 124.378 -1.142 RESID 76 (S): HA 4.505 4.505 5.003 -0.498 RESID 76 (S): C 176.145 176.145 175.747 0.398 RESID 76 (S): CA 58.108 58.108 57.907 0.201 RESID 76 (S): CB 65.000 65.000 64.573 0.427 RESID 76 (S): H 8.810 8.810 8.416 0.394 RESID 77 (I): N 120.629 120.629 125.021 -4.392 RESID 77 (I): HA 3.935 3.935 3.706 0.229 RESID 77 (I): C 175.806 175.806 176.960 -1.154 RESID 77 (I): CA 61.928 61.928 63.613 -1.685 RESID 77 (I): CB 38.031 38.031 38.097 -0.067 RESID 77 (I): H 8.321 8.321 8.088 0.233 RESID 78 (E): N 121.032 121.032 117.584 3.448 RESID 78 (E): HA 4.082 4.082 3.985 0.097 RESID 78 (E): C 179.829 179.829 178.384 1.445 RESID 78 (E): CA 60.180 60.180 59.030 1.150 RESID 78 (E): CB 28.988 28.988 28.671 0.317 RESID 78 (E): H 8.222 8.222 8.393 -0.171 RESID 79 (E): N 120.710 120.710 121.215 -0.505 RESID 79 (E): HA 4.012 4.012 4.103 -0.091 RESID 79 (E): C 180.339 180.339 179.116 1.223 RESID 79 (E): CA 59.332 59.332 58.827 0.505 RESID 79 (E): CB 29.317 29.317 29.637 -0.320 RESID 79 (E): H 7.908 7.908 7.891 0.017 RESID 80 (A): N 122.879 122.879 122.308 0.571 RESID 80 (A): HA 3.966 3.966 4.092 -0.126 RESID 80 (A): C 179.833 179.833 179.903 -0.070 RESID 80 (A): CA 55.881 55.881 55.149 0.732 RESID 80 (A): CB 18.870 18.870 18.082 0.788 RESID 80 (A): H 9.132 9.132 7.995 1.137 RESID 81 (Q): N 115.829 115.829 116.649 -0.820 RESID 81 (Q): HA 4.749 4.749 4.324 0.425 RESID 81 (Q): C 178.126 178.126 177.945 0.181 RESID 81 (Q): CA 57.682 57.682 57.518 0.164 RESID 81 (Q): CB 27.307 27.307 28.832 -1.525 RESID 81 (Q): H 8.709 8.709 7.876 0.833 RESID 82 (G): N 105.531 105.531 106.919 -1.388 RESID 82 (G): C 174.917 174.917 174.992 -0.075 RESID 82 (G): CA 45.915 45.915 46.572 -0.657 RESID 82 (G): H 7.479 7.479 8.036 -0.557 RESID 83 (I): N 122.828 122.828 113.969 8.859 RESID 83 (I): HA 3.970 3.970 4.425 -0.455 RESID 83 (I): C 177.209 177.209 175.579 1.630 RESID 83 (I): CA 64.305 64.305 61.678 2.627 RESID 83 (I): CB 38.452 38.452 40.078 -1.626 RESID 83 (I): H 7.634 7.634 7.531 0.103 RESID 84 (H): N 118.927 118.927 120.033 -1.106 RESID 84 (H): HA 4.713 4.713 4.937 -0.224 RESID 84 (H): CA 55.487 55.487 54.380 1.107 RESID 84 (H): CB 33.506 33.506 32.366 1.140 RESID 84 (H): H 8.155 8.155 8.418 -0.263 RESID 85 (P): HA 4.456 4.456 4.500 -0.044 RESID 85 (P): C 177.357 177.357 177.267 0.090 RESID 85 (P): CA 64.475 64.475 64.067 0.408 RESID 85 (P): CB 32.489 32.489 32.073 0.416 RESID 86 (E): N 116.314 116.314 117.526 -1.212 RESID 86 (E): HA 4.286 4.286 4.177 0.109 RESID 86 (E): C 177.624 177.624 177.221 0.403 RESID 86 (E): CA 56.619 56.619 56.677 -0.058 RESID 86 (E): CB 29.389 29.389 29.529 -0.140 RESID 86 (E): H 8.938 8.938 7.805 1.133 RESID 87 (Y): N 119.773 119.773 120.270 -0.497 RESID 87 (Y): HA 4.744 4.744 4.208 0.536 RESID 87 (Y): C 174.533 174.533 176.117 -1.584 RESID 87 (Y): CA 59.117 59.117 59.563 -0.446 RESID 87 (Y): CB 38.859 38.859 38.744 0.115 RESID 87 (Y): H 7.447 7.447 7.376 0.071 RESID 88 (M): N 118.298 118.298 117.059 1.239 RESID 88 (M): HA 4.770 4.770 4.696 0.074 RESID 88 (M): C 175.638 175.638 174.015 1.623 RESID 88 (M): CA 53.133 53.133 54.694 -1.561 RESID 88 (M): CB 37.102 37.102 35.558 1.544 RESID 88 (M): H 9.023 9.023 8.247 0.776 RESID 89 (V): N 120.157 120.157 124.234 -4.077 RESID 89 (V): HA 3.330 3.330 3.552 -0.222 RESID 89 (V): C 177.432 177.432 176.578 0.854 RESID 89 (V): CA 65.675 65.675 64.936 0.740 RESID 89 (V): CB 31.321 31.321 31.017 0.304 RESID 89 (V): H 8.313 8.313 8.611 -0.298 RESID 90 (G): N 116.935 116.935 115.467 1.468 RESID 90 (G): C 175.196 175.196 174.416 0.780 RESID 90 (G): CA 44.685 44.685 44.705 -0.020 RESID 90 (G): H 8.551 8.551 8.803 -0.252 RESID 91 (D): N 121.616 121.616 121.981 -0.365 RESID 91 (D): HA 4.790 4.790 4.871 -0.081 RESID 91 (D): C 174.431 174.431 175.195 -0.764 RESID 91 (D): CA 55.011 55.011 54.502 0.509 RESID 91 (D): CB 42.079 42.079 42.491 -0.412 RESID 91 (D): H 8.073 8.073 8.102 -0.029 RESID 92 (V): N 118.919 118.919 114.113 4.806 RESID 92 (V): HA 4.709 4.709 4.915 -0.206 RESID 92 (V): C 175.602 175.602 174.344 1.258 RESID 92 (V): CA 61.527 61.527 60.132 1.395 RESID 92 (V): CB 34.110 34.110 35.021 -0.911 RESID 92 (V): H 8.216 8.216 8.048 0.168 RESID 93 (V): N 123.922 123.922 123.235 0.687 RESID 93 (V): HA 4.231 4.231 4.218 0.013 RESID 93 (V): C 174.105 174.105 174.242 -0.137 RESID 93 (V): CA 59.644 59.644 59.296 0.348 RESID 93 (V): CB 34.661 34.661 35.363 -0.702 RESID 93 (V): H 8.812 8.812 7.932 0.880 RESID 94 (E): N 123.605 123.605 128.565 -4.960 RESID 94 (E): HA 5.347 5.347 5.266 0.081 RESID 94 (E): C 175.708 175.708 175.641 0.067 RESID 94 (E): CA 54.979 54.979 55.013 -0.034 RESID 94 (E): CB 31.612 31.612 31.865 -0.253 RESID 94 (E): H 8.312 8.312 8.178 0.134 RESID 95 (I): N 123.581 123.581 123.539 0.042 RESID 95 (I): HA 4.601 4.601 4.488 0.113 RESID 95 (I): C 175.081 175.081 175.049 0.032 RESID 95 (I): CA 58.601 58.601 59.689 -1.088 RESID 95 (I): CB 41.727 41.727 42.424 -0.697 RESID 95 (I): H 9.045 9.045 8.248 0.797 RESID 96 (E): N 128.094 128.094 127.213 0.881 RESID 96 (E): HA 4.098 4.098 4.391 -0.293 RESID 96 (E): C 176.845 176.845 175.891 0.954 RESID 96 (E): CA 57.853 57.853 58.221 -0.367 RESID 96 (E): CB 28.323 28.323 29.267 -0.944 RESID 96 (E): H 9.256 9.256 8.915 0.341 RESID 97 (V): N 118.446 118.446 123.488 -5.042 RESID 97 (V): HA 4.568 4.568 4.255 0.313 RESID 97 (V): C 175.051 175.051 175.043 0.008 RESID 97 (V): CA 59.796 59.796 61.088 -1.292 RESID 97 (V): CB 32.399 32.399 33.575 -1.176 RESID 97 (V): H 8.609 8.609 8.796 -0.187 RESID 98 (T): N 119.118 119.118 117.774 1.344 RESID 98 (T): HA 3.320 3.320 4.016 -0.696 RESID 98 (T): CA 61.628 61.628 58.886 2.742 RESID 98 (T): CB 70.031 70.031 69.338 0.693 RESID 98 (T): H 7.396 7.396 7.529 -0.133 RESID 99 (P): HA 4.458 4.458 4.590 -0.132 RESID 99 (P): CA 62.348 62.348 62.429 -0.081 RESID 99 (P): CB 33.182 33.182 32.663 0.519 RESID 100 (K): HA 4.126 4.126 4.168 -0.042 RESID 100 (K): CA 58.773 58.773 57.836 0.937 RESID 100 (K): CB 32.195 32.195 32.478 -0.283 RESID 101 (D): HA 4.924 4.924 4.811 0.113 RESID 101 (D): C 176.884 176.884 176.660 0.224 RESID 101 (D): CA 54.134 54.134 53.771 0.363 RESID 101 (D): CB 40.272 40.272 40.617 -0.345 RESID 102 (F): N 118.703 118.703 121.538 -2.835 RESID 102 (F): HA 4.295 4.295 4.191 0.104 RESID 102 (F): C 176.477 176.477 177.048 -0.571 RESID 102 (F): CA 60.748 60.748 60.167 0.581 RESID 102 (F): CB 39.667 39.667 39.152 0.515 RESID 102 (F): H 7.862 7.862 7.704 0.158 RESID 103 (G): CA 47.430 47.430 47.135 0.296 RESID 104 (R): N 121.819 121.819 121.720 0.099 RESID 104 (R): HA 4.176 4.176 4.172 0.004 RESID 104 (R): C 178.912 178.912 178.362 0.550 RESID 104 (R): CA 59.235 59.235 58.248 0.987 RESID 104 (R): CB 30.000 30.000 30.429 -0.429 RESID 104 (R): H 7.809 7.809 7.462 0.347 RESID 105 (I): N 120.331 120.331 120.495 -0.164 RESID 105 (I): HA 3.836 3.836 3.545 0.291 RESID 105 (I): C 179.206 179.206 177.548 1.658 RESID 105 (I): CA 63.025 63.025 64.961 -1.936 RESID 105 (I): CB 38.127 38.127 37.483 0.644 RESID 105 (I): H 7.203 7.203 7.405 -0.202 RESID 106 (A): N 124.867 124.867 121.738 3.129 RESID 106 (A): HA 3.665 3.665 3.539 0.126 RESID 106 (A): C 178.590 178.590 179.061 -0.471 RESID 106 (A): CA 54.842 54.842 55.153 -0.311 RESID 106 (A): CB 18.659 18.659 17.821 0.838 RESID 106 (A): H 8.813 8.813 8.151 0.662 RESID 107 (A): N 119.597 119.597 120.680 -1.083 RESID 107 (A): HA 4.014 4.014 4.015 -0.001 RESID 107 (A): C 180.214 180.214 179.483 0.731 RESID 107 (A): CA 55.454 55.454 54.681 0.773 RESID 107 (A): CB 18.260 18.260 18.020 0.240 RESID 107 (A): H 8.012 8.012 7.278 0.734 RESID 108 (Q): N 116.896 116.896 118.269 -1.373 RESID 108 (Q): HA 4.054 4.054 3.968 0.086 RESID 108 (Q): C 178.784 178.784 178.408 0.376 RESID 108 (Q): CA 58.705 58.705 58.993 -0.288 RESID 108 (Q): CB 28.647 28.647 28.759 -0.112 RESID 108 (Q): H 7.498 7.498 8.483 -0.985 RESID 109 (T): N 117.495 117.495 114.998 2.497 RESID 109 (T): HA 3.917 3.917 4.378 -0.461 RESID 109 (T): C 175.732 175.732 175.490 0.242 RESID 109 (T): CA 66.989 66.989 65.333 1.656 RESID 109 (T): CB 68.766 68.766 68.367 0.399 RESID 109 (T): H 8.203 8.203 8.251 -0.048 RESID 110 (A): N 122.308 122.308 125.091 -2.783 RESID 110 (A): HA 3.854 3.854 4.054 -0.200 RESID 110 (A): C 178.380 178.380 178.860 -0.480 RESID 110 (A): CA 55.903 55.903 54.902 1.001 RESID 110 (A): CB 18.524 18.524 18.250 0.275 RESID 110 (A): H 8.668 8.668 7.409 1.259 RESID 111 (K): N 115.552 115.552 117.710 -2.158 RESID 111 (K): HA 3.923 3.923 3.977 -0.054 RESID 111 (K): C 179.111 179.111 178.860 0.251 RESID 111 (K): CA 59.825 59.825 59.311 0.514 RESID 111 (K): CB 32.251 32.251 31.955 0.296 RESID 111 (K): H 7.642 7.642 8.472 -0.830 RESID 112 (Q): N 120.178 120.178 118.834 1.344 RESID 112 (Q): HA 4.060 4.060 4.135 -0.075 RESID 112 (Q): C 178.355 178.355 178.330 0.025 RESID 112 (Q): CA 59.240 59.240 58.137 1.103 RESID 112 (Q): CB 28.250 28.250 28.471 -0.221 RESID 112 (Q): H 7.798 7.798 7.663 0.135 RESID 113 (V): N 119.799 119.799 121.124 -1.325 RESID 113 (V): HA 3.705 3.705 3.668 0.037 RESID 113 (V): C 178.303 178.303 177.722 0.581 RESID 113 (V): CA 66.277 66.277 66.563 -0.286 RESID 113 (V): CB 31.954 31.954 32.027 -0.073 RESID 113 (V): H 8.105 8.105 7.547 0.558 RESID 114 (V): N 118.265 118.265 116.196 2.069 RESID 114 (V): HA 3.392 3.392 3.644 -0.252 RESID 114 (V): C 177.360 177.360 177.608 -0.248 RESID 114 (V): CA 67.832 67.832 66.974 0.858 RESID 114 (V): CB 31.801 31.801 31.411 0.390 RESID 114 (V): H 8.180 8.180 8.036 0.144 RESID 115 (T): N 113.460 113.460 115.188 -1.728 RESID 115 (T): HA 3.856 3.856 4.002 -0.146 RESID 115 (T): C 176.529 176.529 176.343 0.186 RESID 115 (T): CA 66.706 66.706 66.817 -0.111 RESID 115 (T): CB 69.008 69.008 68.661 0.347 RESID 115 (T): H 8.143 8.143 7.606 0.537 RESID 116 (Q): N 120.129 120.129 120.984 -0.855 RESID 116 (Q): HA 4.054 4.054 4.086 -0.032 RESID 116 (Q): C 178.100 178.100 178.389 -0.289 RESID 116 (Q): CA 58.950 58.950 59.040 -0.090 RESID 116 (Q): CB 28.244 28.244 28.667 -0.423 RESID 116 (Q): H 7.936 7.936 7.646 0.290 RESID 117 (R): N 117.838 117.838 120.146 -2.308 RESID 117 (R): HA 4.174 4.174 4.064 0.110 RESID 117 (R): C 179.138 179.138 178.774 0.364 RESID 117 (R): CA 57.461 57.461 58.761 -1.300 RESID 117 (R): CB 29.548 29.548 29.578 -0.030 RESID 117 (R): H 8.240 8.240 8.099 0.141 RESID 118 (V): N 120.278 120.278 117.544 2.734 RESID 118 (V): HA 3.709 3.709 3.613 0.096 RESID 118 (V): C 177.597 177.597 177.881 -0.284 RESID 118 (V): CA 66.246 66.246 66.247 -0.001 RESID 118 (V): CB 31.785 31.785 30.924 0.861 RESID 118 (V): H 8.480 8.480 7.649 0.831 RESID 119 (R): N 120.197 120.197 119.295 0.902 RESID 119 (R): HA 4.173 4.173 4.074 0.099 RESID 119 (R): C 178.864 178.864 178.654 0.210 RESID 119 (R): CA 58.772 58.772 59.448 -0.676 RESID 119 (R): CB 29.873 29.873 29.987 -0.114 RESID 119 (R): H 7.899 7.899 7.831 0.068 RESID 120 (E): N 118.768 118.768 120.221 -1.453 RESID 120 (E): HA 4.110 4.110 4.001 0.109 RESID 120 (E): C 177.823 177.823 178.849 -1.026 RESID 120 (E): CA 58.223 58.223 59.281 -1.058 RESID 120 (E): CB 29.854 29.854 29.583 0.271 RESID 120 (E): H 8.084 8.084 7.588 0.496 RESID 121 (A): N 121.984 121.984 121.049 0.935 RESID 121 (A): HA 4.296 4.296 4.004 0.292 RESID 121 (A): C 178.586 178.586 179.039 -0.453 RESID 121 (A): CA 53.475 53.475 55.125 -1.650 RESID 121 (A): CB 18.856 18.856 18.540 0.316 RESID 121 (A): H 7.810 7.810 8.405 -0.595 RESID 122 (E): N 118.229 118.229 115.918 2.311 RESID 122 (E): HA 4.241 4.241 4.133 0.108 RESID 122 (E): C 176.839 176.839 178.666 -1.827 RESID 122 (E): CA 57.118 57.118 57.766 -0.647 RESID 122 (E): CB 30.018 30.018 29.647 0.371 RESID 122 (E): H 7.938 7.938 7.662 0.276 RESID 123 (R): N 120.601 120.601 119.320 1.281 RESID 123 (R): HA 4.348 4.348 4.169 0.179 RESID 123 (R): C 176.071 176.071 176.538 -0.467 RESID 123 (R): CA 56.510 56.510 57.255 -0.746 RESID 123 (R): CB 30.765 30.765 31.253 -0.488 RESID 123 (R): H 7.977 7.977 7.867 0.110 N HA C CA CB H RESID 5 (L): 4.581 0.122 -0.133 0.165 0.344 -0.094 RESID 6 (L): -1.619 0.014 1.212 0.599 -0.421 0.325 RESID 7 (D): 2.627 0.062 0.783 0.610 -0.513 0.665 RESID 8 (A): -0.137 0.220 1.305 -0.208 -0.938 -0.029 RESID 9 (L): -0.429 0.292 0.064 -0.365 -0.416 0.636 RESID 10 (T): 2.947 0.583 -0.700 2.216 -1.713 0.843 RESID 11 (I): 1.241 0.038 0.061 -0.254 0.215 -0.314 RESID 12 (L): 2.183 0.071 0.231 0.896 1.408 0.288 RESID 13 (E): 1.614 0.180 1.559 0.969 1.274 0.056 RESID 14 (K): 1.113 0.054 ----- 1.127 0.077 0.490 RESID 15 (E): ----- -0.680 ----- 0.979 1.939 ----- RESID 16 (K): ----- 0.427 ----- -1.077 0.941 ----- RESID 17 (G): ----- ----- ----- 0.746 ----- ----- RESID 18 (I): 1.572 -0.415 0.734 0.906 -1.396 0.818 RESID 19 (S): 3.442 -0.529 ----- 0.805 -1.901 0.040 RESID 20 (K): -0.838 0.031 0.255 0.757 0.307 0.170 RESID 21 (E): -1.877 -0.109 0.058 0.619 0.014 -0.178 RESID 22 (I): 0.254 -0.006 1.705 -0.180 -0.498 -0.009 RESID 23 (I): -0.062 0.060 -0.047 0.550 -0.236 0.406 RESID 24 (I): 2.264 -0.117 -0.193 0.402 -0.040 0.949 RESID 25 (E): 0.925 -0.159 0.716 0.858 0.347 0.267 RESID 26 (A): -0.458 0.221 1.645 -0.011 -0.429 0.023 RESID 27 (I): 2.924 -0.018 -0.556 0.752 0.206 1.052 RESID 28 (E): 0.865 -0.248 -0.325 1.569 0.436 1.091 RESID 29 (A): -1.939 -0.028 1.663 0.791 -0.089 0.480 RESID 30 (A): -1.099 0.171 1.779 -0.436 0.390 0.169 RESID 31 (L): 0.862 0.195 -0.143 -0.660 1.345 0.525 RESID 32 (I): 3.435 0.000 0.392 0.873 -0.027 0.432 RESID 33 (S): -1.585 0.154 0.219 0.094 -0.746 -0.441 RESID 34 (A): -1.893 0.143 1.472 0.272 0.073 0.078 RESID 35 (Y): 1.303 0.083 -0.427 2.039 -0.763 0.781 RESID 36 (K): 0.547 -0.009 -1.322 0.525 0.203 0.435 RESID 37 (R): -2.792 0.044 -0.445 -0.381 1.228 0.202 RESID 38 (N): -3.314 0.225 -0.858 -0.216 2.608 -0.071 RESID 39 (F): -0.664 -0.111 ----- 2.345 0.977 0.301 RESID 40 (N): ----- -0.535 ----- 3.405 ----- ----- RESID 41 (Q): ----- -0.187 -0.372 0.939 0.585 ----- RESID 42 (A): -0.848 0.202 -0.636 -0.380 1.433 -0.279 RESID 43 (Q): 2.519 -0.227 1.332 1.690 -0.818 -0.097 RESID 44 (N): 0.837 0.297 0.247 -0.407 -0.949 0.558 RESID 45 (V): -1.806 1.083 0.749 -2.639 0.664 -0.469 RESID 46 (R): -5.579 -0.193 -1.061 -0.242 1.986 -0.201 RESID 47 (V): -2.461 0.204 -2.351 -0.584 0.845 0.007 RESID 48 (D): 1.685 0.030 -0.726 -0.534 1.963 0.598 RESID 49 (L): 4.951 0.319 -1.342 -0.685 -0.260 0.815 RESID 50 (N): 1.856 -0.399 1.327 1.607 0.964 -0.187 RESID 51 (R): 1.938 -0.470 -0.424 -0.393 0.107 0.269 RESID 52 (E): -1.782 0.193 0.998 -0.016 1.241 0.154 RESID 53 (T): -2.722 -0.066 0.929 0.573 1.188 0.461 RESID 54 (G): 1.071 ----- -1.671 -0.861 ----- 0.448 RESID 55 (S): -0.222 -0.429 1.110 1.558 -1.748 0.135 RESID 56 (I): 4.928 0.693 1.008 -0.654 -1.739 0.057 RESID 57 (R): -1.045 0.203 0.328 0.336 2.761 0.372 RESID 58 (V): -1.965 0.355 0.603 -0.658 1.644 0.362 RESID 59 (F): -1.399 -0.324 0.262 1.414 -0.550 0.778 RESID 60 (A): 0.830 0.263 -0.031 -0.438 1.434 0.723 RESID 61 (R): -2.910 -0.027 1.011 -0.361 -0.076 -0.329 RESID 62 (K): -1.341 0.222 -1.020 -0.309 1.609 0.906 RESID 63 (D): -2.736 0.278 -0.426 -0.342 1.066 -0.470 RESID 64 (V): -4.169 0.013 1.598 -0.858 -0.700 0.634 RESID 65 (V): -0.836 0.464 -0.225 -0.360 0.319 0.138 RESID 66 (D): -2.058 0.134 0.609 1.026 0.548 -0.086 RESID 67 (E): -0.210 -0.195 -2.182 0.043 -0.642 -0.189 RESID 68 (V): 2.325 -0.358 0.358 -0.669 0.897 0.024 RESID 69 (Y): 2.787 0.012 0.630 0.951 -0.622 1.228 RESID 70 (D): -0.104 -0.113 0.438 -0.092 0.560 0.488 RESID 71 (Q): 0.805 0.314 -1.099 -0.293 -0.538 0.328 RESID 72 (R): 1.696 0.120 2.180 0.903 -0.476 0.575 RESID 73 (L): 2.775 -0.040 0.887 -0.256 2.559 0.001 RESID 74 (E): -3.279 0.751 -0.852 -0.782 1.561 -0.319 RESID 75 (I): -2.194 0.052 -1.594 -1.769 0.383 0.422 RESID 76 (S): -1.142 -0.498 0.398 0.201 0.427 0.394 RESID 77 (I): -4.392 0.229 -1.154 -1.685 -0.067 0.233 RESID 78 (E): 3.448 0.097 1.445 1.150 0.317 -0.171 RESID 79 (E): -0.505 -0.091 1.223 0.505 -0.320 0.017 RESID 80 (A): 0.571 -0.126 -0.070 0.732 0.788 1.137 RESID 81 (Q): -0.820 0.425 0.181 0.164 -1.525 0.833 RESID 82 (G): -1.388 ----- -0.075 -0.657 ----- -0.557 RESID 83 (I): 8.859 -0.455 1.630 2.627 -1.626 0.103 RESID 84 (H): -1.106 -0.224 ----- 1.107 1.140 -0.263 RESID 85 (P): ----- -0.044 0.090 0.408 0.416 ----- RESID 86 (E): -1.212 0.109 0.403 -0.058 -0.140 1.133 RESID 87 (Y): -0.497 0.536 -1.584 -0.446 0.115 0.071 RESID 88 (M): 1.239 0.074 1.623 -1.561 1.544 0.776 RESID 89 (V): -4.077 -0.222 0.854 0.740 0.304 -0.298 RESID 90 (G): 1.468 ----- 0.780 -0.020 ----- -0.252 RESID 91 (D): -0.365 -0.081 -0.764 0.509 -0.412 -0.029 RESID 92 (V): 4.806 -0.206 1.258 1.395 -0.911 0.168 RESID 93 (V): 0.687 0.013 -0.137 0.348 -0.702 0.880 RESID 94 (E): -4.960 0.081 0.067 -0.034 -0.253 0.134 RESID 95 (I): 0.042 0.113 0.032 -1.088 -0.697 0.797 RESID 96 (E): 0.881 -0.293 0.954 -0.367 -0.944 0.341 RESID 97 (V): -5.042 0.313 0.008 -1.292 -1.176 -0.187 RESID 98 (T): 1.344 -0.696 ----- 2.742 0.693 -0.133 RESID 99 (P): ----- -0.132 ----- -0.081 0.519 ----- RESID 100 (K): ----- -0.042 ----- 0.937 -0.283 ----- RESID 101 (D): ----- 0.113 0.224 0.363 -0.345 ----- RESID 102 (F): -2.835 0.104 -0.571 0.581 0.515 0.158 RESID 103 (G): ----- ----- ----- 0.296 ----- ----- RESID 104 (R): 0.099 0.004 0.550 0.987 -0.429 0.347 RESID 105 (I): -0.164 0.291 1.658 -1.936 0.644 -0.202 RESID 106 (A): 3.129 0.126 -0.471 -0.311 0.838 0.662 RESID 107 (A): -1.083 -0.001 0.731 0.773 0.240 0.734 RESID 108 (Q): -1.373 0.086 0.376 -0.288 -0.112 -0.985 RESID 109 (T): 2.497 -0.461 0.242 1.656 0.399 -0.048 RESID 110 (A): -2.783 -0.200 -0.480 1.001 0.275 1.259 RESID 111 (K): -2.158 -0.054 0.251 0.514 0.296 -0.830 RESID 112 (Q): 1.344 -0.075 0.025 1.103 -0.221 0.135 RESID 113 (V): -1.325 0.037 0.581 -0.286 -0.073 0.558 RESID 114 (V): 2.069 -0.252 -0.248 0.858 0.390 0.144 RESID 115 (T): -1.728 -0.146 0.186 -0.111 0.347 0.537 RESID 116 (Q): -0.855 -0.032 -0.289 -0.090 -0.423 0.290 RESID 117 (R): -2.308 0.110 0.364 -1.300 -0.030 0.141 RESID 118 (V): 2.734 0.096 -0.284 -0.001 0.861 0.831 RESID 119 (R): 0.902 0.099 0.210 -0.676 -0.114 0.068 RESID 120 (E): -1.453 0.109 -1.026 -1.058 0.271 0.496 RESID 121 (A): 0.935 0.292 -0.453 -1.650 0.316 -0.595 RESID 122 (E): 2.311 0.108 -1.827 -0.647 0.371 0.276 RESID 123 (R): 1.281 0.179 -0.467 -0.746 -0.488 0.110 DATA CS_STAT_INFO N RMS: 2.391 ppm Count: 109 Average Difference: -0.040 +/- 2.402 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 125 Average Difference: -0.049 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 108 Average Difference: -0.171 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 120 Average Difference: -0.201 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 114 Average Difference: -0.196 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 109 Average Difference: -0.252 +/- 0.449 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.038 0.100 RESID 4 (E): C 179.152 179.152 178.419 0.733 RESID 4 (E): CA 59.566 59.566 59.316 0.251 RESID 4 (E): CB 29.407 29.407 29.886 -0.479 RESID 5 (L): N 121.360 121.360 118.490 2.870 RESID 5 (L): HA 4.195 4.195 4.051 0.144 RESID 5 (L): C 178.179 178.179 178.644 -0.465 RESID 5 (L): CA 57.830 57.830 58.136 -0.306 RESID 5 (L): CB 41.630 41.630 41.007 0.623 RESID 5 (L): H 7.877 7.877 8.068 -0.191 RESID 6 (L): N 118.058 118.058 118.263 -0.205 RESID 6 (L): HA 3.919 3.919 3.958 -0.039 RESID 6 (L): C 180.274 180.274 179.201 1.073 RESID 6 (L): CA 58.221 58.221 57.710 0.511 RESID 6 (L): CB 40.684 40.684 41.111 -0.427 RESID 6 (L): H 7.685 7.685 7.810 -0.125 RESID 7 (D): N 120.662 120.662 118.531 2.131 RESID 7 (D): HA 4.416 4.416 4.407 0.009 RESID 7 (D): C 178.738 178.738 177.784 0.954 RESID 7 (D): CA 57.519 57.519 57.074 0.445 RESID 7 (D): CB 40.167 40.167 40.993 -0.826 RESID 7 (D): H 8.427 8.427 7.712 0.715 RESID 8 (A): N 122.612 122.612 122.362 0.250 RESID 8 (A): HA 4.146 4.146 4.058 0.088 RESID 8 (A): C 180.787 180.787 179.821 0.966 RESID 8 (A): CA 55.165 55.165 55.111 0.054 RESID 8 (A): CB 17.711 17.711 18.364 -0.653 RESID 8 (A): H 7.847 7.847 7.716 0.131 RESID 9 (L): N 116.977 116.977 116.972 0.005 RESID 9 (L): HA 4.115 4.115 3.981 0.134 RESID 9 (L): C 179.510 179.510 179.163 0.347 RESID 9 (L): CA 57.468 57.468 57.622 -0.154 RESID 9 (L): CB 41.203 41.203 41.794 -0.591 RESID 9 (L): H 8.256 8.256 7.576 0.680 RESID 10 (T): N 118.764 118.764 116.306 2.458 RESID 10 (T): HA 4.487 4.487 3.917 0.570 RESID 10 (T): C 176.567 176.567 176.562 0.005 RESID 10 (T): CA 68.768 68.768 67.275 1.493 RESID 10 (T): CB 66.961 66.961 68.671 -1.710 RESID 10 (T): H 8.218 8.218 7.313 0.905 RESID 11 (I): N 122.555 122.555 120.163 2.392 RESID 11 (I): HA 3.779 3.779 3.717 0.062 RESID 11 (I): C 177.793 177.793 178.055 -0.262 RESID 11 (I): CA 64.695 64.695 65.027 -0.332 RESID 11 (I): CB 37.856 37.856 37.726 0.130 RESID 11 (I): H 7.632 7.632 8.064 -0.432 RESID 12 (L): N 120.469 120.469 117.719 2.750 RESID 12 (L): HA 4.065 4.065 4.109 -0.044 RESID 12 (L): C 179.139 179.139 178.949 0.190 RESID 12 (L): CA 57.944 57.944 56.790 1.154 RESID 12 (L): CB 42.170 42.170 41.078 1.093 RESID 12 (L): H 7.951 7.951 7.429 0.522 RESID 13 (E): N 119.669 119.669 119.464 0.205 RESID 13 (E): HA 4.183 4.183 4.070 0.113 RESID 13 (E): C 179.007 179.007 177.428 1.579 RESID 13 (E): CA 59.703 59.703 58.456 1.247 RESID 13 (E): CB 30.110 30.110 28.979 1.131 RESID 13 (E): H 8.003 8.003 7.926 0.077 RESID 14 (K): N 118.935 118.935 118.188 0.747 RESID 14 (K): HA 4.124 4.124 4.071 0.053 RESID 14 (K): CA 58.847 58.847 57.748 1.099 RESID 14 (K): CB 33.053 33.053 32.173 0.880 RESID 14 (K): H 7.862 7.862 7.488 0.374 RESID 15 (E): HA 3.693 3.693 4.331 -0.638 RESID 15 (E): CA 56.688 56.688 55.728 0.960 RESID 15 (E): CB 32.204 32.204 30.400 1.804 RESID 16 (K): HA 4.678 4.678 4.416 0.262 RESID 16 (K): CA 55.135 55.135 55.610 -0.475 RESID 16 (K): CB 34.049 34.049 33.111 0.938 RESID 17 (G): CA 46.541 46.541 45.446 1.095 RESID 18 (I): N 115.364 115.364 121.168 -5.804 RESID 18 (I): HA 4.079 4.079 4.272 -0.193 RESID 18 (I): C 174.751 174.751 175.191 -0.440 RESID 18 (I): CA 60.333 60.333 59.696 0.637 RESID 18 (I): CB 39.044 39.044 37.321 1.723 RESID 18 (I): H 8.203 8.203 7.888 0.315 RESID 19 (S): N 119.891 119.891 119.048 0.843 RESID 19 (S): HA 4.362 4.362 4.420 -0.058 RESID 19 (S): CA 58.476 58.476 58.722 -0.246 RESID 19 (S): CB 63.533 63.533 63.666 -0.133 RESID 19 (S): H 8.253 8.253 8.522 -0.269 RESID 20 (K): N 124.782 124.782 125.893 -1.111 RESID 20 (K): HA 4.137 4.137 4.014 0.123 RESID 20 (K): C 177.889 177.889 178.048 -0.159 RESID 20 (K): CA 59.485 59.485 59.266 0.220 RESID 20 (K): CB 32.711 32.711 32.410 0.301 RESID 20 (K): H 8.918 8.918 8.793 0.125 RESID 21 (E): N 117.831 117.831 120.009 -2.178 RESID 21 (E): HA 3.957 3.957 4.089 -0.132 RESID 21 (E): C 178.822 178.822 178.660 0.162 RESID 21 (E): CA 59.529 59.529 58.977 0.552 RESID 21 (E): CB 29.237 29.237 29.113 0.124 RESID 21 (E): H 8.361 8.361 8.451 -0.090 RESID 22 (I): N 118.690 118.690 117.585 1.105 RESID 22 (I): HA 3.884 3.884 3.931 -0.047 RESID 22 (I): C 179.247 179.247 177.466 1.781 RESID 22 (I): CA 63.735 63.735 64.060 -0.325 RESID 22 (I): CB 37.415 37.415 38.071 -0.656 RESID 22 (I): H 7.353 7.353 7.442 -0.089 RESID 23 (I): N 120.880 120.880 120.947 -0.067 RESID 23 (I): HA 3.733 3.733 3.744 -0.011 RESID 23 (I): C 177.817 177.817 177.813 0.004 RESID 23 (I): CA 64.172 64.172 63.340 0.832 RESID 23 (I): CB 36.473 36.473 36.890 -0.417 RESID 23 (I): H 7.571 7.571 7.522 0.049 RESID 24 (I): N 121.460 121.460 119.752 1.708 RESID 24 (I): HA 3.486 3.486 3.566 -0.080 RESID 24 (I): C 177.759 177.759 177.926 -0.167 RESID 24 (I): CA 66.641 66.641 66.275 0.366 RESID 24 (I): CB 37.307 37.307 37.425 -0.118 RESID 24 (I): H 8.709 8.709 8.160 0.549 RESID 25 (E): N 119.323 119.323 118.105 1.218 RESID 25 (E): HA 4.177 4.177 4.058 0.119 RESID 25 (E): C 179.348 179.348 178.678 0.670 RESID 25 (E): CA 59.951 59.951 59.105 0.847 RESID 25 (E): CB 29.340 29.340 29.244 0.096 RESID 25 (E): H 8.048 8.048 7.954 0.094 RESID 26 (A): N 122.390 122.390 122.917 -0.527 RESID 26 (A): HA 4.325 4.325 4.147 0.178 RESID 26 (A): C 181.440 181.440 179.654 1.786 RESID 26 (A): CA 54.935 54.935 54.799 0.136 RESID 26 (A): CB 17.834 17.834 18.351 -0.517 RESID 26 (A): H 7.768 7.768 7.765 0.003 RESID 27 (I): N 122.342 122.342 119.926 2.416 RESID 27 (I): HA 3.575 3.575 3.620 -0.045 RESID 27 (I): C 177.541 177.541 177.805 -0.264 RESID 27 (I): CA 66.536 66.536 65.884 0.652 RESID 27 (I): CB 37.886 37.886 37.973 -0.087 RESID 27 (I): H 8.805 8.805 7.915 0.890 RESID 28 (E): N 120.188 120.188 119.328 0.860 RESID 28 (E): HA 3.687 3.687 3.967 -0.280 RESID 28 (E): C 178.707 178.707 178.853 -0.146 RESID 28 (E): CA 61.458 61.458 59.534 1.924 RESID 28 (E): CB 29.624 29.624 28.890 0.734 RESID 28 (E): H 8.882 8.882 7.732 1.150 RESID 29 (A): N 119.293 119.293 121.672 -2.379 RESID 29 (A): HA 4.214 4.214 4.098 0.116 RESID 29 (A): C 181.200 181.200 179.717 1.483 RESID 29 (A): CA 55.435 55.435 54.733 0.703 RESID 29 (A): CB 18.090 18.090 17.975 0.115 RESID 29 (A): H 8.065 8.065 7.880 0.185 RESID 30 (A): N 121.729 121.729 121.654 0.075 RESID 30 (A): HA 4.307 4.307 4.162 0.145 RESID 30 (A): C 181.315 181.315 179.577 1.738 RESID 30 (A): CA 54.594 54.594 54.633 -0.039 RESID 30 (A): CB 18.704 18.704 18.409 0.295 RESID 30 (A): H 8.099 8.099 7.691 0.408 RESID 31 (L): N 120.900 120.900 120.967 -0.067 RESID 31 (L): HA 4.347 4.347 4.047 0.300 RESID 31 (L): C 179.137 179.137 179.018 0.119 RESID 31 (L): CA 57.569 57.569 59.211 -1.642 RESID 31 (L): CB 42.353 42.353 42.015 0.338 RESID 31 (L): H 8.863 8.863 7.781 1.082 RESID 32 (I): N 122.410 122.410 118.629 3.781 RESID 32 (I): HA 3.699 3.699 3.664 0.035 RESID 32 (I): C 178.303 178.303 177.711 0.592 RESID 32 (I): CA 66.066 66.066 65.341 0.725 RESID 32 (I): CB 37.882 37.882 37.970 -0.088 RESID 32 (I): H 8.234 8.234 8.305 -0.071 RESID 33 (S): N 114.201 114.201 115.587 -1.386 RESID 33 (S): HA 4.311 4.311 4.206 0.105 RESID 33 (S): C 177.012 177.012 176.815 0.197 RESID 33 (S): CA 61.860 61.860 61.911 -0.051 RESID 33 (S): CB 62.508 62.508 63.128 -0.620 RESID 33 (S): H 7.558 7.558 7.667 -0.109 RESID 34 (A): N 122.893 122.893 124.967 -2.074 RESID 34 (A): HA 4.215 4.215 4.141 0.074 RESID 34 (A): C 180.814 180.814 179.221 1.593 RESID 34 (A): CA 55.283 55.283 54.878 0.405 RESID 34 (A): CB 18.273 18.273 18.340 -0.067 RESID 34 (A): H 8.409 8.409 7.841 0.568 RESID 35 (Y): N 120.259 120.259 119.297 0.962 RESID 35 (Y): HA 4.393 4.393 4.378 0.015 RESID 35 (Y): C 177.892 177.892 177.947 -0.055 RESID 35 (Y): CA 63.071 63.071 60.468 2.603 RESID 35 (Y): CB 38.021 38.021 38.928 -0.907 RESID 35 (Y): H 8.975 8.975 8.317 0.658 RESID 36 (K): N 120.942 120.942 120.808 0.134 RESID 36 (K): HA 4.032 4.032 4.057 -0.025 RESID 36 (K): C 177.797 177.797 178.443 -0.646 RESID 36 (K): CA 59.900 59.900 59.136 0.764 RESID 36 (K): CB 32.429 32.429 32.160 0.269 RESID 36 (K): H 8.654 8.654 8.197 0.457 RESID 37 (R): N 115.139 115.139 115.663 -0.524 RESID 37 (R): HA 4.101 4.101 4.073 0.028 RESID 37 (R): C 177.517 177.517 177.852 -0.335 RESID 37 (R): CA 58.276 58.276 58.217 0.059 RESID 37 (R): CB 31.014 31.014 29.629 1.385 RESID 37 (R): H 8.138 8.138 7.607 0.531 RESID 38 (N): N 112.555 112.555 117.174 -4.619 RESID 38 (N): HA 4.540 4.540 4.212 0.328 RESID 38 (N): C 173.994 173.994 175.196 -1.202 RESID 38 (N): CA 54.722 54.722 55.336 -0.614 RESID 38 (N): CB 42.077 42.077 38.919 3.158 RESID 38 (N): H 7.426 7.426 7.629 -0.203 RESID 39 (F): N 116.711 116.711 115.911 0.800 RESID 39 (F): HA 4.569 4.569 4.713 -0.144 RESID 39 (F): CA 58.913 58.913 56.245 2.668 RESID 39 (F): CB 39.781 39.781 38.502 1.278 RESID 39 (F): H 7.959 7.959 7.265 0.694 RESID 40 (N): HA 4.018 4.018 4.550 -0.532 RESID 40 (N): CA 58.944 58.944 55.231 3.713 RESID 41 (Q): HA 4.298 4.298 4.512 -0.214 RESID 41 (Q): C 175.237 175.237 175.621 -0.384 RESID 41 (Q): CA 57.360 57.360 56.529 0.831 RESID 41 (Q): CB 28.724 28.724 28.022 0.702 RESID 42 (A): N 120.514 120.514 121.123 -0.609 RESID 42 (A): HA 4.622 4.622 4.520 0.102 RESID 42 (A): C 175.922 175.922 176.175 -0.253 RESID 42 (A): CA 51.841 51.841 52.123 -0.282 RESID 42 (A): CB 21.576 21.576 20.879 0.697 RESID 42 (A): H 7.817 7.817 8.015 -0.198 RESID 43 (Q): N 117.594 117.594 116.575 1.019 RESID 43 (Q): HA 4.265 4.265 4.528 -0.263 RESID 43 (Q): C 174.942 174.942 173.964 0.978 RESID 43 (Q): CA 57.047 57.047 55.629 1.418 RESID 43 (Q): CB 30.863 30.863 31.604 -0.741 RESID 43 (Q): H 7.400 7.400 7.596 -0.196 RESID 44 (N): N 120.467 120.467 124.000 -3.533 RESID 44 (N): HA 5.005 5.005 4.630 0.375 RESID 44 (N): C 174.365 174.365 173.954 0.411 RESID 44 (N): CA 52.381 52.381 53.554 -1.173 RESID 44 (N): CB 38.177 38.177 39.388 -1.211 RESID 44 (N): H 9.123 9.123 8.599 0.524 RESID 45 (V): N 115.479 115.479 117.440 -1.961 RESID 45 (V): HA 5.376 5.376 4.153 1.223 RESID 45 (V): C 174.908 174.908 173.628 1.280 RESID 45 (V): CA 59.022 59.022 61.823 -2.801 RESID 45 (V): CB 35.776 35.776 34.306 1.470 RESID 45 (V): H 7.732 7.732 8.084 -0.352 RESID 46 (R): N 121.146 121.146 125.197 -4.051 RESID 46 (R): HA 4.566 4.566 4.781 -0.215 RESID 46 (R): C 173.790 173.790 174.766 -0.976 RESID 46 (R): CA 54.762 54.762 54.774 -0.012 RESID 46 (R): CB 33.946 33.946 32.485 1.461 RESID 46 (R): H 8.850 8.850 9.007 -0.157 RESID 47 (V): N 122.339 122.339 125.602 -3.263 RESID 47 (V): HA 4.741 4.741 4.209 0.532 RESID 47 (V): C 173.541 173.541 175.661 -2.120 RESID 47 (V): CA 60.893 60.893 62.056 -1.163 RESID 47 (V): CB 33.563 33.563 32.303 1.260 RESID 47 (V): H 8.444 8.444 8.556 -0.112 RESID 48 (D): N 127.701 127.701 125.866 1.835 RESID 48 (D): HA 4.946 4.946 4.919 0.027 RESID 48 (D): C 173.744 173.744 174.300 -0.556 RESID 48 (D): CA 52.651 52.651 52.815 -0.164 RESID 48 (D): CB 45.225 45.225 44.123 1.102 RESID 48 (D): H 9.068 9.068 8.791 0.277 RESID 49 (L): N 130.945 130.945 126.362 4.583 RESID 49 (L): HA 4.774 4.774 4.767 0.007 RESID 49 (L): C 174.531 174.531 175.344 -0.813 RESID 49 (L): CA 54.337 54.337 54.007 0.330 RESID 49 (L): CB 43.192 43.192 44.788 -1.596 RESID 49 (L): H 9.369 9.369 8.137 1.232 RESID 50 (N): N 126.268 126.268 122.807 3.461 RESID 50 (N): HA 4.629 4.629 5.063 -0.434 RESID 50 (N): C 176.602 176.602 175.117 1.485 RESID 50 (N): CA 54.048 54.048 52.867 1.181 RESID 50 (N): CB 39.891 39.891 39.883 0.008 RESID 50 (N): H 8.672 8.672 8.896 -0.224 RESID 51 (R): N 125.897 125.897 124.299 1.598 RESID 51 (R): HA 3.789 3.789 4.235 -0.446 RESID 51 (R): C 175.681 175.681 176.258 -0.577 RESID 51 (R): CA 58.162 58.162 58.499 -0.337 RESID 51 (R): CB 29.944 29.944 29.885 0.059 RESID 51 (R): H 8.984 8.984 8.822 0.162 RESID 52 (E): N 116.733 116.733 117.682 -0.949 RESID 52 (E): HA 4.368 4.368 4.146 0.222 RESID 52 (E): C 178.049 178.049 177.273 0.776 RESID 52 (E): CA 58.048 58.048 58.150 -0.102 RESID 52 (E): CB 30.716 30.716 29.260 1.456 RESID 52 (E): H 8.541 8.541 8.277 0.264 RESID 53 (T): N 106.556 106.556 113.133 -6.577 RESID 53 (T): HA 4.424 4.424 4.514 -0.090 RESID 53 (T): C 176.352 176.352 174.870 1.482 RESID 53 (T): CA 61.320 61.320 60.801 0.519 RESID 53 (T): CB 71.220 71.220 69.620 1.600 RESID 53 (T): H 8.085 8.085 7.582 0.503 RESID 54 (G): N 111.843 111.843 110.336 1.507 RESID 54 (G): C 172.690 172.690 174.612 -1.922 RESID 54 (G): CA 45.417 45.417 46.262 -0.845 RESID 54 (G): H 8.330 8.330 7.643 0.687 RESID 55 (S): N 113.844 113.844 113.970 -0.126 RESID 55 (S): HA 4.279 4.279 4.669 -0.390 RESID 55 (S): C 174.127 174.127 173.160 0.967 RESID 55 (S): CA 59.229 59.229 58.295 0.934 RESID 55 (S): CB 63.939 63.939 65.846 -1.907 RESID 55 (S): H 7.653 7.653 7.586 0.067 RESID 56 (I): N 125.286 125.286 120.420 4.866 RESID 56 (I): HA 5.082 5.082 4.823 0.259 RESID 56 (I): C 175.346 175.346 174.163 1.183 RESID 56 (I): CA 59.967 59.967 60.457 -0.490 RESID 56 (I): CB 40.165 40.165 42.306 -2.140 RESID 56 (I): H 8.478 8.478 8.441 0.037 RESID 57 (R): N 126.332 126.332 126.989 -0.657 RESID 57 (R): HA 4.740 4.740 4.592 0.148 RESID 57 (R): C 173.921 173.921 173.629 0.292 RESID 57 (R): CA 54.311 54.311 53.158 1.153 RESID 57 (R): CB 35.805 35.805 33.534 2.271 RESID 57 (R): H 8.590 8.590 8.931 -0.341 RESID 58 (V): N 120.987 120.987 123.347 -2.360 RESID 58 (V): HA 4.334 4.334 3.991 0.343 RESID 58 (V): C 174.204 174.204 174.226 -0.022 RESID 58 (V): CA 60.861 60.861 60.863 -0.002 RESID 58 (V): CB 33.383 33.383 31.478 1.905 RESID 58 (V): H 8.585 8.585 8.272 0.313 RESID 59 (F): N 124.913 124.913 126.045 -1.132 RESID 59 (F): HA 5.046 5.046 5.295 -0.249 RESID 59 (F): C 174.446 174.446 174.262 0.184 RESID 59 (F): CA 56.695 56.695 55.639 1.056 RESID 59 (F): CB 42.779 42.779 43.398 -0.619 RESID 59 (F): H 8.920 8.920 8.541 0.379 RESID 60 (A): N 124.035 124.035 123.997 0.038 RESID 60 (A): HA 5.102 5.102 4.821 0.281 RESID 60 (A): C 176.017 176.017 176.310 -0.293 RESID 60 (A): CA 50.083 50.083 50.665 -0.582 RESID 60 (A): CB 22.400 22.400 20.683 1.717 RESID 60 (A): H 9.457 9.457 8.855 0.602 RESID 61 (R): N 121.530 121.530 123.782 -2.252 RESID 61 (R): HA 4.958 4.958 5.097 -0.139 RESID 61 (R): C 176.737 176.737 175.931 0.806 RESID 61 (R): CA 55.375 55.375 55.889 -0.513 RESID 61 (R): CB 31.230 31.230 31.780 -0.550 RESID 61 (R): H 8.447 8.447 8.670 -0.223 RESID 62 (K): N 124.784 124.784 124.264 0.520 RESID 62 (K): HA 4.709 4.709 4.504 0.205 RESID 62 (K): C 173.899 173.899 174.628 -0.729 RESID 62 (K): CA 54.812 54.812 55.153 -0.341 RESID 62 (K): CB 37.147 37.147 36.288 0.860 RESID 62 (K): H 9.137 9.137 8.152 0.985 RESID 63 (D): N 122.552 122.552 125.539 -2.987 RESID 63 (D): HA 4.877 4.877 4.570 0.307 RESID 63 (D): C 175.560 175.560 176.155 -0.595 RESID 63 (D): CA 54.576 54.576 55.061 -0.485 RESID 63 (D): CB 42.841 42.841 41.691 1.149 RESID 63 (D): H 8.334 8.334 8.776 -0.442 RESID 64 (V): N 123.109 123.109 127.204 -4.095 RESID 64 (V): HA 4.557 4.557 4.440 0.117 RESID 64 (V): C 177.260 177.260 175.681 1.579 RESID 64 (V): CA 62.268 62.268 63.355 -1.087 RESID 64 (V): CB 30.348 30.348 30.679 -0.331 RESID 64 (V): H 8.693 8.693 8.157 0.536 RESID 65 (V): N 122.320 122.320 123.145 -0.825 RESID 65 (V): HA 4.939 4.939 4.641 0.298 RESID 65 (V): C 174.754 174.754 175.479 -0.725 RESID 65 (V): CA 59.173 59.173 59.576 -0.403 RESID 65 (V): CB 36.289 36.289 36.136 0.153 RESID 65 (V): H 8.656 8.656 8.658 -0.002 RESID 66 (D): N 119.805 119.805 121.072 -1.267 RESID 66 (D): HA 4.499 4.499 4.445 0.054 RESID 66 (D): C 176.565 176.565 175.870 0.695 RESID 66 (D): CA 57.236 57.236 56.955 0.281 RESID 66 (D): CB 41.662 41.662 41.011 0.651 RESID 66 (D): H 8.628 8.628 8.839 -0.211 RESID 67 (E): N 117.604 117.604 116.359 1.245 RESID 67 (E): HA 4.350 4.350 4.485 -0.135 RESID 67 (E): C 173.736 173.736 174.809 -1.073 RESID 67 (E): CA 55.203 55.203 54.897 0.306 RESID 67 (E): CB 32.240 32.240 32.988 -0.748 RESID 67 (E): H 7.525 7.525 8.060 -0.535 RESID 68 (V): N 125.774 125.774 123.052 2.722 RESID 68 (V): HA 3.578 3.578 3.834 -0.256 RESID 68 (V): C 175.885 175.885 175.018 0.867 RESID 68 (V): CA 63.397 63.397 63.967 -0.570 RESID 68 (V): CB 32.452 32.452 31.516 0.936 RESID 68 (V): H 8.573 8.573 8.601 -0.028 RESID 69 (Y): N 129.859 129.859 127.021 2.838 RESID 69 (Y): HA 4.642 4.642 4.607 0.035 RESID 69 (Y): C 176.100 176.100 175.444 0.656 RESID 69 (Y): CA 59.092 59.092 59.023 0.069 RESID 69 (Y): CB 39.830 39.830 40.576 -0.746 RESID 69 (Y): H 9.801 9.801 8.530 1.271 RESID 70 (D): N 120.204 120.204 120.011 0.193 RESID 70 (D): HA 4.772 4.772 4.957 -0.185 RESID 70 (D): C 176.622 176.622 175.917 0.705 RESID 70 (D): CA 52.885 52.885 53.154 -0.269 RESID 70 (D): CB 41.878 41.878 41.424 0.454 RESID 70 (D): H 8.348 8.348 7.887 0.461 RESID 71 (Q): N 125.440 125.440 124.478 0.962 RESID 71 (Q): HA 4.315 4.315 3.948 0.367 RESID 71 (Q): C 175.819 175.819 176.833 -1.014 RESID 71 (Q): CA 57.914 57.914 58.621 -0.707 RESID 71 (Q): CB 28.307 28.307 29.024 -0.717 RESID 71 (Q): H 9.097 9.097 8.757 0.340 RESID 72 (R): N 116.306 116.306 115.354 0.952 RESID 72 (R): HA 4.252 4.252 4.240 0.012 RESID 72 (R): C 178.087 178.087 176.106 1.981 RESID 72 (R): CA 58.532 58.532 57.622 0.910 RESID 72 (R): CB 30.143 30.143 30.696 -0.553 RESID 72 (R): H 8.534 8.534 7.957 0.577 RESID 73 (L): N 116.734 116.734 114.081 2.653 RESID 73 (L): HA 4.621 4.621 4.664 -0.043 RESID 73 (L): C 175.946 175.946 175.030 0.916 RESID 73 (L): CA 55.250 55.250 55.299 -0.049 RESID 73 (L): CB 46.960 46.960 44.468 2.493 RESID 73 (L): H 7.460 7.460 7.459 0.001 RESID 74 (E): N 118.787 118.787 121.833 -3.046 RESID 74 (E): HA 5.403 5.403 4.624 0.779 RESID 74 (E): C 173.709 173.709 174.545 -0.836 RESID 74 (E): CA 54.914 54.914 55.843 -0.929 RESID 74 (E): CB 35.053 35.053 33.623 1.430 RESID 74 (E): H 7.752 7.752 8.085 -0.333 RESID 75 (I): N 119.803 119.803 121.837 -2.034 RESID 75 (I): HA 4.507 4.507 4.452 0.055 RESID 75 (I): C 172.126 172.126 173.734 -1.608 RESID 75 (I): CA 58.664 58.664 60.404 -1.740 RESID 75 (I): CB 42.560 42.560 42.217 0.343 RESID 75 (I): H 8.975 8.975 8.510 0.465 RESID 76 (S): N 123.236 123.236 124.340 -1.104 RESID 76 (S): HA 4.505 4.505 5.054 -0.549 RESID 76 (S): C 176.145 176.145 175.788 0.357 RESID 76 (S): CA 58.108 58.108 57.947 0.161 RESID 76 (S): CB 65.000 65.000 64.644 0.356 RESID 76 (S): H 8.810 8.810 8.372 0.438 RESID 77 (I): N 120.629 120.629 125.220 -4.591 RESID 77 (I): HA 3.935 3.935 3.718 0.217 RESID 77 (I): C 175.806 175.806 176.958 -1.152 RESID 77 (I): CA 61.928 61.928 63.813 -1.885 RESID 77 (I): CB 38.031 38.031 38.128 -0.097 RESID 77 (I): H 8.321 8.321 8.397 -0.076 RESID 78 (E): N 121.032 121.032 117.295 3.737 RESID 78 (E): HA 4.082 4.082 4.016 0.066 RESID 78 (E): C 179.829 179.829 178.289 1.540 RESID 78 (E): CA 60.180 60.180 58.950 1.230 RESID 78 (E): CB 28.988 28.988 28.587 0.401 RESID 78 (E): H 8.222 8.222 8.358 -0.136 RESID 79 (E): N 120.710 120.710 121.240 -0.530 RESID 79 (E): HA 4.012 4.012 4.085 -0.073 RESID 79 (E): C 180.339 180.339 179.149 1.190 RESID 79 (E): CA 59.332 59.332 58.888 0.444 RESID 79 (E): CB 29.317 29.317 29.647 -0.330 RESID 79 (E): H 7.908 7.908 8.060 -0.152 RESID 80 (A): N 122.879 122.879 122.234 0.645 RESID 80 (A): HA 3.966 3.966 4.083 -0.117 RESID 80 (A): C 179.833 179.833 179.921 -0.088 RESID 80 (A): CA 55.881 55.881 55.182 0.699 RESID 80 (A): CB 18.870 18.870 18.090 0.780 RESID 80 (A): H 9.132 9.132 8.076 1.056 RESID 81 (Q): N 115.829 115.829 116.859 -1.030 RESID 81 (Q): HA 4.749 4.749 4.318 0.431 RESID 81 (Q): C 178.126 178.126 178.037 0.089 RESID 81 (Q): CA 57.682 57.682 57.661 0.021 RESID 81 (Q): CB 27.307 27.307 28.789 -1.482 RESID 81 (Q): H 8.709 8.709 7.885 0.824 RESID 82 (G): N 105.531 105.531 106.843 -1.312 RESID 82 (G): C 174.917 174.917 175.052 -0.135 RESID 82 (G): CA 45.915 45.915 46.659 -0.744 RESID 82 (G): H 7.479 7.479 7.966 -0.487 RESID 83 (I): N 122.828 122.828 113.962 8.866 RESID 83 (I): HA 3.970 3.970 4.422 -0.452 RESID 83 (I): C 177.209 177.209 175.595 1.614 RESID 83 (I): CA 64.305 64.305 61.706 2.599 RESID 83 (I): CB 38.452 38.452 40.083 -1.631 RESID 83 (I): H 7.634 7.634 7.561 0.073 RESID 84 (H): N 118.927 118.927 120.065 -1.138 RESID 84 (H): HA 4.713 4.713 4.944 -0.231 RESID 84 (H): CA 55.487 55.487 54.386 1.101 RESID 84 (H): CB 33.506 33.506 32.366 1.140 RESID 84 (H): H 8.155 8.155 8.417 -0.262 RESID 85 (P): HA 4.456 4.456 4.507 -0.051 RESID 85 (P): C 177.357 177.357 177.266 0.091 RESID 85 (P): CA 64.475 64.475 64.066 0.409 RESID 85 (P): CB 32.489 32.489 32.085 0.404 RESID 86 (E): N 116.314 116.314 116.886 -0.572 RESID 86 (E): HA 4.286 4.286 4.166 0.120 RESID 86 (E): C 177.624 177.624 177.168 0.456 RESID 86 (E): CA 56.619 56.619 56.728 -0.109 RESID 86 (E): CB 29.389 29.389 29.421 -0.032 RESID 86 (E): H 8.938 8.938 7.852 1.086 RESID 87 (Y): N 119.773 119.773 120.252 -0.479 RESID 87 (Y): HA 4.744 4.744 4.202 0.542 RESID 87 (Y): C 174.533 174.533 176.217 -1.684 RESID 87 (Y): CA 59.117 59.117 59.110 0.007 RESID 87 (Y): CB 38.859 38.859 38.746 0.113 RESID 87 (Y): H 7.447 7.447 7.365 0.082 RESID 88 (M): N 118.298 118.298 117.216 1.082 RESID 88 (M): HA 4.770 4.770 4.690 0.080 RESID 88 (M): C 175.638 175.638 173.777 1.861 RESID 88 (M): CA 53.133 53.133 54.512 -1.379 RESID 88 (M): CB 37.102 37.102 35.442 1.660 RESID 88 (M): H 9.023 9.023 8.349 0.674 RESID 89 (V): N 120.157 120.157 124.342 -4.185 RESID 89 (V): HA 3.330 3.330 3.854 -0.524 RESID 89 (V): C 177.432 177.432 177.273 0.159 RESID 89 (V): CA 65.675 65.675 63.498 2.177 RESID 89 (V): CB 31.321 31.321 30.244 1.077 RESID 89 (V): H 8.313 8.313 8.592 -0.279 RESID 90 (G): N 116.935 116.935 116.319 0.616 RESID 90 (G): C 175.196 175.196 174.235 0.961 RESID 90 (G): CA 44.685 44.685 44.822 -0.137 RESID 90 (G): H 8.551 8.551 8.939 -0.388 RESID 91 (D): N 121.616 121.616 121.837 -0.221 RESID 91 (D): HA 4.790 4.790 4.904 -0.114 RESID 91 (D): C 174.431 174.431 174.847 -0.416 RESID 91 (D): CA 55.011 55.011 53.822 1.189 RESID 91 (D): CB 42.079 42.079 42.313 -0.234 RESID 91 (D): H 8.073 8.073 8.042 0.031 RESID 92 (V): N 118.919 118.919 115.809 3.110 RESID 92 (V): HA 4.709 4.709 4.968 -0.259 RESID 92 (V): C 175.602 175.602 174.451 1.151 RESID 92 (V): CA 61.527 61.527 59.364 2.163 RESID 92 (V): CB 34.110 34.110 34.840 -0.730 RESID 92 (V): H 8.216 8.216 8.144 0.072 RESID 93 (V): N 123.922 123.922 122.821 1.101 RESID 93 (V): HA 4.231 4.231 4.212 0.019 RESID 93 (V): C 174.105 174.105 174.180 -0.075 RESID 93 (V): CA 59.644 59.644 59.311 0.333 RESID 93 (V): CB 34.661 34.661 34.353 0.308 RESID 93 (V): H 8.812 8.812 7.855 0.957 RESID 94 (E): N 123.605 123.605 127.547 -3.942 RESID 94 (E): HA 5.347 5.347 5.233 0.114 RESID 94 (E): C 175.708 175.708 175.547 0.161 RESID 94 (E): CA 54.979 54.979 54.967 0.012 RESID 94 (E): CB 31.612 31.612 32.214 -0.602 RESID 94 (E): H 8.312 8.312 8.420 -0.108 RESID 95 (I): N 123.581 123.581 123.439 0.142 RESID 95 (I): HA 4.601 4.601 4.541 0.060 RESID 95 (I): C 175.081 175.081 175.072 0.009 RESID 95 (I): CA 58.601 58.601 59.734 -1.133 RESID 95 (I): CB 41.727 41.727 42.156 -0.429 RESID 95 (I): H 9.045 9.045 8.395 0.650 RESID 96 (E): N 128.094 128.094 128.280 -0.186 RESID 96 (E): HA 4.098 4.098 4.198 -0.100 RESID 96 (E): C 176.845 176.845 175.767 1.078 RESID 96 (E): CA 57.853 57.853 57.930 -0.077 RESID 96 (E): CB 28.323 28.323 29.272 -0.949 RESID 96 (E): H 9.256 9.256 8.935 0.321 RESID 97 (V): N 118.446 118.446 124.463 -6.017 RESID 97 (V): HA 4.568 4.568 4.226 0.342 RESID 97 (V): C 175.051 175.051 174.755 0.296 RESID 97 (V): CA 59.796 59.796 61.087 -1.291 RESID 97 (V): CB 32.399 32.399 32.942 -0.543 RESID 97 (V): H 8.609 8.609 8.706 -0.097 RESID 98 (T): N 119.118 119.118 118.959 0.159 RESID 98 (T): HA 3.320 3.320 3.981 -0.661 RESID 98 (T): CA 61.628 61.628 59.120 2.508 RESID 98 (T): CB 70.031 70.031 69.287 0.744 RESID 98 (T): H 7.396 7.396 7.425 -0.029 RESID 99 (P): HA 4.458 4.458 4.558 -0.100 RESID 99 (P): CA 62.348 62.348 62.332 0.016 RESID 99 (P): CB 33.182 33.182 32.576 0.606 RESID 100 (K): HA 4.126 4.126 4.152 -0.026 RESID 100 (K): CA 58.773 58.773 57.763 1.010 RESID 100 (K): CB 32.195 32.195 32.123 0.072 RESID 101 (D): HA 4.924 4.924 4.724 0.200 RESID 101 (D): C 176.884 176.884 176.777 0.107 RESID 101 (D): CA 54.134 54.134 53.153 0.981 RESID 101 (D): CB 40.272 40.272 40.747 -0.475 RESID 102 (F): N 118.703 118.703 121.243 -2.540 RESID 102 (F): HA 4.295 4.295 4.202 0.093 RESID 102 (F): C 176.477 176.477 177.214 -0.737 RESID 102 (F): CA 60.748 60.748 60.042 0.706 RESID 102 (F): CB 39.667 39.667 39.232 0.435 RESID 102 (F): H 7.862 7.862 7.701 0.161 RESID 103 (G): CA 47.430 47.430 47.289 0.141 RESID 104 (R): N 121.819 121.819 121.237 0.582 RESID 104 (R): HA 4.176 4.176 4.184 -0.008 RESID 104 (R): C 178.912 178.912 178.759 0.153 RESID 104 (R): CA 59.235 59.235 58.225 1.010 RESID 104 (R): CB 30.000 30.000 30.292 -0.292 RESID 104 (R): H 7.809 7.809 7.490 0.319 RESID 105 (I): N 120.331 120.331 120.564 -0.233 RESID 105 (I): HA 3.836 3.836 3.543 0.293 RESID 105 (I): C 179.206 179.206 177.288 1.918 RESID 105 (I): CA 63.025 63.025 64.664 -1.639 RESID 105 (I): CB 38.127 38.127 37.369 0.758 RESID 105 (I): H 7.203 7.203 7.358 -0.155 RESID 106 (A): N 124.867 124.867 122.684 2.183 RESID 106 (A): HA 3.665 3.665 3.571 0.094 RESID 106 (A): C 178.590 178.590 178.962 -0.372 RESID 106 (A): CA 54.842 54.842 55.450 -0.608 RESID 106 (A): CB 18.659 18.659 17.776 0.884 RESID 106 (A): H 8.813 8.813 8.172 0.641 RESID 107 (A): N 119.597 119.597 119.537 0.060 RESID 107 (A): HA 4.014 4.014 4.051 -0.037 RESID 107 (A): C 180.214 180.214 179.734 0.480 RESID 107 (A): CA 55.454 55.454 54.550 0.904 RESID 107 (A): CB 18.260 18.260 18.102 0.158 RESID 107 (A): H 8.012 8.012 7.810 0.202 RESID 108 (Q): N 116.896 116.896 118.035 -1.139 RESID 108 (Q): HA 4.054 4.054 4.088 -0.034 RESID 108 (Q): C 178.784 178.784 178.178 0.606 RESID 108 (Q): CA 58.705 58.705 58.782 -0.077 RESID 108 (Q): CB 28.647 28.647 28.848 -0.201 RESID 108 (Q): H 7.498 7.498 7.805 -0.307 RESID 109 (T): N 117.495 117.495 116.289 1.206 RESID 109 (T): HA 3.917 3.917 4.127 -0.210 RESID 109 (T): C 175.732 175.732 175.855 -0.123 RESID 109 (T): CA 66.989 66.989 65.567 1.422 RESID 109 (T): CB 68.766 68.766 68.403 0.363 RESID 109 (T): H 8.203 8.203 8.181 0.021 RESID 110 (A): N 122.308 122.308 124.667 -2.359 RESID 110 (A): HA 3.854 3.854 4.056 -0.202 RESID 110 (A): C 178.380 178.380 178.659 -0.279 RESID 110 (A): CA 55.903 55.903 54.848 1.055 RESID 110 (A): CB 18.524 18.524 18.272 0.252 RESID 110 (A): H 8.668 8.668 7.871 0.797 RESID 111 (K): N 115.552 115.552 117.750 -2.198 RESID 111 (K): HA 3.923 3.923 3.980 -0.057 RESID 111 (K): C 179.111 179.111 178.786 0.325 RESID 111 (K): CA 59.825 59.825 59.272 0.553 RESID 111 (K): CB 32.251 32.251 31.914 0.337 RESID 111 (K): H 7.642 7.642 7.789 -0.147 RESID 112 (Q): N 120.178 120.178 118.572 1.606 RESID 112 (Q): HA 4.060 4.060 4.141 -0.081 RESID 112 (Q): C 178.355 178.355 178.238 0.117 RESID 112 (Q): CA 59.240 59.240 58.199 1.041 RESID 112 (Q): CB 28.250 28.250 28.578 -0.328 RESID 112 (Q): H 7.798 7.798 7.676 0.122 RESID 113 (V): N 119.799 119.799 120.563 -0.764 RESID 113 (V): HA 3.705 3.705 3.744 -0.039 RESID 113 (V): C 178.303 178.303 177.866 0.437 RESID 113 (V): CA 66.277 66.277 66.365 -0.088 RESID 113 (V): CB 31.954 31.954 31.884 0.070 RESID 113 (V): H 8.105 8.105 7.370 0.735 RESID 114 (V): N 118.265 118.265 116.531 1.734 RESID 114 (V): HA 3.392 3.392 3.637 -0.245 RESID 114 (V): C 177.360 177.360 177.999 -0.639 RESID 114 (V): CA 67.832 67.832 66.839 0.993 RESID 114 (V): CB 31.801 31.801 31.354 0.447 RESID 114 (V): H 8.180 8.180 8.220 -0.040 RESID 115 (T): N 113.460 113.460 114.461 -1.001 RESID 115 (T): HA 3.856 3.856 4.045 -0.189 RESID 115 (T): C 176.529 176.529 176.405 0.124 RESID 115 (T): CA 66.706 66.706 65.971 0.735 RESID 115 (T): CB 69.008 69.008 68.642 0.366 RESID 115 (T): H 8.143 8.143 7.640 0.503 RESID 116 (Q): N 120.129 120.129 121.249 -1.120 RESID 116 (Q): HA 4.054 4.054 4.075 -0.021 RESID 116 (Q): C 178.100 178.100 178.392 -0.292 RESID 116 (Q): CA 58.950 58.950 59.386 -0.436 RESID 116 (Q): CB 28.244 28.244 28.517 -0.273 RESID 116 (Q): H 7.936 7.936 7.406 0.530 RESID 117 (R): N 117.838 117.838 118.612 -0.774 RESID 117 (R): HA 4.174 4.174 4.088 0.086 RESID 117 (R): C 179.138 179.138 178.785 0.353 RESID 117 (R): CA 57.461 57.461 58.352 -0.891 RESID 117 (R): CB 29.548 29.548 29.465 0.083 RESID 117 (R): H 8.240 8.240 8.088 0.152 RESID 118 (V): N 120.278 120.278 119.597 0.681 RESID 118 (V): HA 3.709 3.709 3.692 0.017 RESID 118 (V): C 177.597 177.597 178.255 -0.658 RESID 118 (V): CA 66.246 66.246 65.857 0.389 RESID 118 (V): CB 31.785 31.785 31.084 0.701 RESID 118 (V): H 8.480 8.480 7.606 0.874 RESID 119 (R): N 120.197 120.197 119.093 1.104 RESID 119 (R): HA 4.173 4.173 4.097 0.076 RESID 119 (R): C 178.864 178.864 178.671 0.193 RESID 119 (R): CA 58.772 58.772 59.109 -0.337 RESID 119 (R): CB 29.873 29.873 29.855 0.018 RESID 119 (R): H 7.899 7.899 7.611 0.288 RESID 120 (E): N 118.768 118.768 118.961 -0.193 RESID 120 (E): HA 4.110 4.110 4.094 0.016 RESID 120 (E): C 177.823 177.823 178.770 -0.947 RESID 120 (E): CA 58.223 58.223 59.182 -0.959 RESID 120 (E): CB 29.854 29.854 29.780 0.074 RESID 120 (E): H 8.084 8.084 8.010 0.074 RESID 121 (A): N 121.984 121.984 120.726 1.258 RESID 121 (A): HA 4.296 4.296 4.151 0.145 RESID 121 (A): C 178.586 178.586 178.388 0.198 RESID 121 (A): CA 53.475 53.475 54.601 -1.126 RESID 121 (A): CB 18.856 18.856 18.857 -0.001 RESID 121 (A): H 7.810 7.810 8.092 -0.282 RESID 122 (E): N 118.229 118.229 116.317 1.912 RESID 122 (E): HA 4.241 4.241 4.343 -0.102 RESID 122 (E): C 176.839 176.839 176.707 0.132 RESID 122 (E): CA 57.118 57.118 56.526 0.592 RESID 122 (E): CB 30.018 30.018 29.357 0.661 RESID 122 (E): H 7.938 7.938 7.439 0.499 RESID 123 (R): N 120.601 120.601 119.263 1.338 RESID 123 (R): HA 4.348 4.348 4.493 -0.145 RESID 123 (R): C 176.071 176.071 175.699 0.372 RESID 123 (R): CA 56.510 56.510 55.056 1.454 RESID 123 (R): CB 30.765 30.765 29.871 0.894 RESID 123 (R): H 7.977 7.977 7.496 0.481 N HA C CA CB H RESID 5 (L): 2.870 0.144 -0.465 -0.306 0.623 -0.191 RESID 6 (L): -0.205 -0.039 1.073 0.511 -0.427 -0.125 RESID 7 (D): 2.131 0.009 0.954 0.445 -0.826 0.715 RESID 8 (A): 0.250 0.088 0.966 0.054 -0.653 0.131 RESID 9 (L): 0.005 0.134 0.347 -0.154 -0.591 0.680 RESID 10 (T): 2.458 0.570 0.005 1.493 -1.710 0.905 RESID 11 (I): 2.392 0.062 -0.262 -0.332 0.130 -0.432 RESID 12 (L): 2.750 -0.044 0.190 1.154 1.093 0.522 RESID 13 (E): 0.205 0.113 1.579 1.247 1.131 0.077 RESID 14 (K): 0.747 0.053 ----- 1.099 0.880 0.374 RESID 15 (E): ----- -0.638 ----- 0.960 1.804 ----- RESID 16 (K): ----- 0.262 ----- -0.475 0.938 ----- RESID 17 (G): ----- ----- ----- 1.095 ----- ----- RESID 18 (I): -5.804 -0.193 -0.440 0.637 1.723 0.315 RESID 19 (S): 0.843 -0.058 ----- -0.246 -0.133 -0.269 RESID 20 (K): -1.111 0.123 -0.159 0.220 0.301 0.125 RESID 21 (E): -2.178 -0.132 0.162 0.552 0.124 -0.090 RESID 22 (I): 1.105 -0.047 1.781 -0.325 -0.656 -0.089 RESID 23 (I): -0.067 -0.011 0.004 0.832 -0.417 0.049 RESID 24 (I): 1.708 -0.080 -0.167 0.366 -0.118 0.549 RESID 25 (E): 1.218 0.119 0.670 0.847 0.096 0.094 RESID 26 (A): -0.527 0.178 1.786 0.136 -0.517 0.003 RESID 27 (I): 2.416 -0.045 -0.264 0.652 -0.087 0.890 RESID 28 (E): 0.860 -0.280 -0.146 1.924 0.734 1.150 RESID 29 (A): -2.379 0.116 1.483 0.703 0.115 0.185 RESID 30 (A): 0.075 0.145 1.738 -0.039 0.295 0.408 RESID 31 (L): -0.067 0.300 0.119 -1.642 0.338 1.082 RESID 32 (I): 3.781 0.035 0.592 0.725 -0.088 -0.071 RESID 33 (S): -1.386 0.105 0.197 -0.051 -0.620 -0.109 RESID 34 (A): -2.074 0.074 1.593 0.405 -0.067 0.568 RESID 35 (Y): 0.962 0.015 -0.055 2.603 -0.907 0.658 RESID 36 (K): 0.134 -0.025 -0.646 0.764 0.269 0.457 RESID 37 (R): -0.524 0.028 -0.335 0.059 1.385 0.531 RESID 38 (N): -4.619 0.328 -1.202 -0.614 3.158 -0.203 RESID 39 (F): 0.800 -0.144 ----- 2.668 1.278 0.694 RESID 40 (N): ----- -0.532 ----- 3.713 ----- ----- RESID 41 (Q): ----- -0.214 -0.384 0.831 0.702 ----- RESID 42 (A): -0.609 0.102 -0.253 -0.282 0.697 -0.198 RESID 43 (Q): 1.019 -0.263 0.978 1.418 -0.741 -0.196 RESID 44 (N): -3.533 0.375 0.411 -1.173 -1.211 0.524 RESID 45 (V): -1.961 1.223 1.280 -2.801 1.470 -0.352 RESID 46 (R): -4.051 -0.215 -0.976 -0.012 1.461 -0.157 RESID 47 (V): -3.263 0.532 -2.120 -1.163 1.260 -0.112 RESID 48 (D): 1.835 0.027 -0.556 -0.164 1.102 0.277 RESID 49 (L): 4.583 0.007 -0.813 0.330 -1.596 1.232 RESID 50 (N): 3.461 -0.434 1.485 1.181 0.008 -0.224 RESID 51 (R): 1.598 -0.446 -0.577 -0.337 0.059 0.162 RESID 52 (E): -0.949 0.222 0.776 -0.102 1.456 0.264 RESID 53 (T): -6.577 -0.090 1.482 0.519 1.600 0.503 RESID 54 (G): 1.507 ----- -1.922 -0.845 ----- 0.687 RESID 55 (S): -0.126 -0.390 0.967 0.934 -1.907 0.067 RESID 56 (I): 4.866 0.259 1.183 -0.490 -2.140 0.037 RESID 57 (R): -0.657 0.148 0.292 1.153 2.271 -0.341 RESID 58 (V): -2.360 0.343 -0.022 -0.002 1.905 0.313 RESID 59 (F): -1.132 -0.249 0.184 1.056 -0.619 0.379 RESID 60 (A): 0.038 0.281 -0.293 -0.582 1.717 0.602 RESID 61 (R): -2.252 -0.139 0.806 -0.513 -0.550 -0.223 RESID 62 (K): 0.520 0.205 -0.729 -0.341 0.860 0.985 RESID 63 (D): -2.987 0.307 -0.595 -0.485 1.149 -0.442 RESID 64 (V): -4.095 0.117 1.579 -1.087 -0.331 0.536 RESID 65 (V): -0.825 0.298 -0.725 -0.403 0.153 -0.002 RESID 66 (D): -1.267 0.054 0.695 0.281 0.651 -0.211 RESID 67 (E): 1.245 -0.135 -1.073 0.306 -0.748 -0.535 RESID 68 (V): 2.722 -0.256 0.867 -0.570 0.936 -0.028 RESID 69 (Y): 2.838 0.035 0.656 0.069 -0.746 1.271 RESID 70 (D): 0.193 -0.185 0.705 -0.269 0.454 0.461 RESID 71 (Q): 0.962 0.367 -1.014 -0.707 -0.717 0.340 RESID 72 (R): 0.952 0.012 1.981 0.910 -0.553 0.577 RESID 73 (L): 2.653 -0.043 0.916 -0.049 2.493 0.001 RESID 74 (E): -3.046 0.779 -0.836 -0.929 1.430 -0.333 RESID 75 (I): -2.034 0.055 -1.608 -1.740 0.343 0.465 RESID 76 (S): -1.104 -0.549 0.357 0.161 0.356 0.438 RESID 77 (I): -4.591 0.217 -1.152 -1.885 -0.097 -0.076 RESID 78 (E): 3.737 0.066 1.540 1.230 0.401 -0.136 RESID 79 (E): -0.530 -0.073 1.190 0.444 -0.330 -0.152 RESID 80 (A): 0.645 -0.117 -0.088 0.699 0.780 1.056 RESID 81 (Q): -1.030 0.431 0.089 0.021 -1.482 0.824 RESID 82 (G): -1.312 ----- -0.135 -0.744 ----- -0.487 RESID 83 (I): 8.866 -0.452 1.614 2.599 -1.631 0.073 RESID 84 (H): -1.138 -0.231 ----- 1.101 1.140 -0.262 RESID 85 (P): ----- -0.051 0.091 0.409 0.404 ----- RESID 86 (E): -0.572 0.120 0.456 -0.109 -0.032 1.086 RESID 87 (Y): -0.479 0.542 -1.684 0.007 0.113 0.082 RESID 88 (M): 1.082 0.080 1.861 -1.379 1.660 0.674 RESID 89 (V): -4.185 -0.524 0.159 2.177 1.077 -0.279 RESID 90 (G): 0.616 ----- 0.961 -0.137 ----- -0.388 RESID 91 (D): -0.221 -0.114 -0.416 1.189 -0.234 0.031 RESID 92 (V): 3.110 -0.259 1.151 2.163 -0.730 0.072 RESID 93 (V): 1.101 0.019 -0.075 0.333 0.308 0.957 RESID 94 (E): -3.942 0.114 0.161 0.012 -0.602 -0.108 RESID 95 (I): 0.142 0.060 0.009 -1.133 -0.429 0.650 RESID 96 (E): -0.186 -0.100 1.078 -0.077 -0.949 0.321 RESID 97 (V): -6.017 0.342 0.296 -1.291 -0.543 -0.097 RESID 98 (T): 0.159 -0.661 ----- 2.508 0.744 -0.029 RESID 99 (P): ----- -0.100 ----- 0.016 0.606 ----- RESID 100 (K): ----- -0.026 ----- 1.010 0.072 ----- RESID 101 (D): ----- 0.200 0.107 0.981 -0.475 ----- RESID 102 (F): -2.540 0.093 -0.737 0.706 0.435 0.161 RESID 103 (G): ----- ----- ----- 0.141 ----- ----- RESID 104 (R): 0.582 -0.008 0.153 1.010 -0.292 0.319 RESID 105 (I): -0.233 0.293 1.918 -1.639 0.758 -0.155 RESID 106 (A): 2.183 0.094 -0.372 -0.608 0.884 0.641 RESID 107 (A): 0.060 -0.037 0.480 0.904 0.158 0.202 RESID 108 (Q): -1.139 -0.034 0.606 -0.077 -0.201 -0.307 RESID 109 (T): 1.206 -0.210 -0.123 1.422 0.363 0.021 RESID 110 (A): -2.359 -0.202 -0.279 1.055 0.252 0.797 RESID 111 (K): -2.198 -0.057 0.325 0.553 0.337 -0.147 RESID 112 (Q): 1.606 -0.081 0.117 1.041 -0.328 0.122 RESID 113 (V): -0.764 -0.039 0.437 -0.088 0.070 0.735 RESID 114 (V): 1.734 -0.245 -0.639 0.993 0.447 -0.040 RESID 115 (T): -1.001 -0.189 0.124 0.735 0.366 0.503 RESID 116 (Q): -1.120 -0.021 -0.292 -0.436 -0.273 0.530 RESID 117 (R): -0.774 0.086 0.353 -0.891 0.083 0.152 RESID 118 (V): 0.681 0.017 -0.658 0.389 0.701 0.874 RESID 119 (R): 1.104 0.076 0.193 -0.337 0.018 0.288 RESID 120 (E): -0.193 0.016 -0.947 -0.959 0.074 0.074 RESID 121 (A): 1.258 0.145 0.198 -1.126 -0.001 -0.282 RESID 122 (E): 1.912 -0.102 0.132 0.592 0.661 0.499 RESID 123 (R): 1.338 -0.145 0.372 1.454 0.894 0.481 DATA CS_STAT_INFO N RMS: 2.372 ppm Count: 109 Average Difference: 0.078 +/- 2.382 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 125 Average Difference: -0.040 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 108 Average Difference: -0.218 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 120 Average Difference: -0.258 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 114 Average Difference: -0.228 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 109 Average Difference: -0.235 +/- 0.430 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 3.890 0.248 RESID 4 (E): C 179.152 179.152 177.697 1.455 RESID 4 (E): CA 59.566 59.566 59.420 0.146 RESID 4 (E): CB 29.407 29.407 29.088 0.319 RESID 5 (L): N 121.360 121.360 120.174 1.186 RESID 5 (L): HA 4.195 4.195 4.051 0.144 RESID 5 (L): C 178.179 178.179 178.071 0.108 RESID 5 (L): CA 57.830 57.830 57.390 0.440 RESID 5 (L): CB 41.630 41.630 41.715 -0.085 RESID 5 (L): H 7.877 7.877 8.075 -0.198 RESID 6 (L): N 118.058 118.058 119.182 -1.124 RESID 6 (L): HA 3.919 3.919 3.946 -0.027 RESID 6 (L): C 180.274 180.274 179.105 1.169 RESID 6 (L): CA 58.221 58.221 57.888 0.333 RESID 6 (L): CB 40.684 40.684 41.276 -0.592 RESID 6 (L): H 7.685 7.685 7.685 0.000 RESID 7 (D): N 120.662 120.662 119.330 1.332 RESID 7 (D): HA 4.416 4.416 4.378 0.038 RESID 7 (D): C 178.738 178.738 178.142 0.596 RESID 7 (D): CA 57.519 57.519 56.803 0.716 RESID 7 (D): CB 40.167 40.167 40.818 -0.651 RESID 7 (D): H 8.427 8.427 7.945 0.482 RESID 8 (A): N 122.612 122.612 122.420 0.192 RESID 8 (A): HA 4.146 4.146 4.038 0.108 RESID 8 (A): C 180.787 180.787 179.778 1.009 RESID 8 (A): CA 55.165 55.165 55.248 -0.083 RESID 8 (A): CB 17.711 17.711 18.397 -0.686 RESID 8 (A): H 7.847 7.847 8.310 -0.463 RESID 9 (L): N 116.977 116.977 117.347 -0.370 RESID 9 (L): HA 4.115 4.115 3.873 0.242 RESID 9 (L): C 179.510 179.510 179.523 -0.013 RESID 9 (L): CA 57.468 57.468 57.852 -0.384 RESID 9 (L): CB 41.203 41.203 41.526 -0.323 RESID 9 (L): H 8.256 8.256 7.587 0.669 RESID 10 (T): N 118.764 118.764 115.639 3.125 RESID 10 (T): HA 4.487 4.487 4.007 0.480 RESID 10 (T): C 176.567 176.567 176.747 -0.180 RESID 10 (T): CA 68.768 68.768 66.446 2.322 RESID 10 (T): CB 66.961 66.961 68.617 -1.656 RESID 10 (T): H 8.218 8.218 7.417 0.801 RESID 11 (I): N 122.555 122.555 120.228 2.327 RESID 11 (I): HA 3.779 3.779 3.780 -0.001 RESID 11 (I): C 177.793 177.793 178.105 -0.312 RESID 11 (I): CA 64.695 64.695 64.793 -0.098 RESID 11 (I): CB 37.856 37.856 37.713 0.143 RESID 11 (I): H 7.632 7.632 7.799 -0.167 RESID 12 (L): N 120.469 120.469 117.372 3.097 RESID 12 (L): HA 4.065 4.065 4.088 -0.023 RESID 12 (L): C 179.139 179.139 178.818 0.321 RESID 12 (L): CA 57.944 57.944 56.721 1.223 RESID 12 (L): CB 42.170 42.170 41.139 1.031 RESID 12 (L): H 7.951 7.951 7.328 0.623 RESID 13 (E): N 119.669 119.669 119.357 0.312 RESID 13 (E): HA 4.183 4.183 4.043 0.140 RESID 13 (E): C 179.007 179.007 177.313 1.694 RESID 13 (E): CA 59.703 59.703 58.650 1.053 RESID 13 (E): CB 30.110 30.110 29.346 0.764 RESID 13 (E): H 8.003 8.003 7.737 0.266 RESID 14 (K): N 118.935 118.935 117.153 1.782 RESID 14 (K): HA 4.124 4.124 4.061 0.063 RESID 14 (K): CA 58.847 58.847 57.888 0.959 RESID 14 (K): CB 33.053 33.053 32.317 0.736 RESID 14 (K): H 7.862 7.862 7.389 0.473 RESID 15 (E): HA 3.693 3.693 4.304 -0.611 RESID 15 (E): CA 56.688 56.688 55.597 1.091 RESID 15 (E): CB 32.204 32.204 30.671 1.533 RESID 16 (K): HA 4.678 4.678 4.407 0.271 RESID 16 (K): CA 55.135 55.135 55.907 -0.772 RESID 16 (K): CB 34.049 34.049 33.306 0.743 RESID 17 (G): CA 46.541 46.541 45.197 1.344 RESID 18 (I): N 115.364 115.364 121.712 -6.348 RESID 18 (I): HA 4.079 4.079 4.210 -0.131 RESID 18 (I): C 174.751 174.751 175.017 -0.266 RESID 18 (I): CA 60.333 60.333 59.866 0.467 RESID 18 (I): CB 39.044 39.044 36.923 2.121 RESID 18 (I): H 8.203 8.203 7.782 0.421 RESID 19 (S): N 119.891 119.891 118.960 0.931 RESID 19 (S): HA 4.362 4.362 4.390 -0.028 RESID 19 (S): CA 58.476 58.476 58.191 0.286 RESID 19 (S): CB 63.533 63.533 64.330 -0.797 RESID 19 (S): H 8.253 8.253 8.299 -0.046 RESID 20 (K): N 124.782 124.782 128.635 -3.853 RESID 20 (K): HA 4.137 4.137 4.090 0.047 RESID 20 (K): C 177.889 177.889 177.641 0.248 RESID 20 (K): CA 59.485 59.485 58.839 0.646 RESID 20 (K): CB 32.711 32.711 32.222 0.488 RESID 20 (K): H 8.918 8.918 8.952 -0.034 RESID 21 (E): N 117.831 117.831 119.248 -1.417 RESID 21 (E): HA 3.957 3.957 4.066 -0.109 RESID 21 (E): C 178.822 178.822 178.508 0.314 RESID 21 (E): CA 59.529 59.529 58.855 0.673 RESID 21 (E): CB 29.237 29.237 29.147 0.090 RESID 21 (E): H 8.361 8.361 7.742 0.619 RESID 22 (I): N 118.690 118.690 119.078 -0.388 RESID 22 (I): HA 3.884 3.884 3.917 -0.033 RESID 22 (I): C 179.247 179.247 177.577 1.670 RESID 22 (I): CA 63.735 63.735 63.959 -0.224 RESID 22 (I): CB 37.415 37.415 38.178 -0.763 RESID 22 (I): H 7.353 7.353 7.416 -0.063 RESID 23 (I): N 120.880 120.880 120.880 0.000 RESID 23 (I): HA 3.733 3.733 3.759 -0.026 RESID 23 (I): C 177.817 177.817 177.827 -0.010 RESID 23 (I): CA 64.172 64.172 63.250 0.922 RESID 23 (I): CB 36.473 36.473 36.979 -0.506 RESID 23 (I): H 7.571 7.571 7.535 0.036 RESID 24 (I): N 121.460 121.460 119.707 1.753 RESID 24 (I): HA 3.486 3.486 3.602 -0.116 RESID 24 (I): C 177.759 177.759 177.974 -0.215 RESID 24 (I): CA 66.641 66.641 66.092 0.549 RESID 24 (I): CB 37.307 37.307 37.484 -0.178 RESID 24 (I): H 8.709 8.709 8.220 0.489 RESID 25 (E): N 119.323 119.323 118.587 0.736 RESID 25 (E): HA 4.177 4.177 4.329 -0.152 RESID 25 (E): C 179.348 179.348 178.593 0.755 RESID 25 (E): CA 59.951 59.951 58.960 0.991 RESID 25 (E): CB 29.340 29.340 29.177 0.163 RESID 25 (E): H 8.048 8.048 7.989 0.059 RESID 26 (A): N 122.390 122.390 122.797 -0.407 RESID 26 (A): HA 4.325 4.325 4.115 0.210 RESID 26 (A): C 181.440 181.440 179.836 1.604 RESID 26 (A): CA 54.935 54.935 54.951 -0.016 RESID 26 (A): CB 17.834 17.834 18.265 -0.431 RESID 26 (A): H 7.768 7.768 7.895 -0.127 RESID 27 (I): N 122.342 122.342 119.550 2.792 RESID 27 (I): HA 3.575 3.575 3.635 -0.060 RESID 27 (I): C 177.541 177.541 178.068 -0.527 RESID 27 (I): CA 66.536 66.536 65.495 1.042 RESID 27 (I): CB 37.886 37.886 37.718 0.168 RESID 27 (I): H 8.805 8.805 7.629 1.176 RESID 28 (E): N 120.188 120.188 119.354 0.834 RESID 28 (E): HA 3.687 3.687 3.914 -0.227 RESID 28 (E): C 178.707 178.707 178.954 -0.247 RESID 28 (E): CA 61.458 61.458 59.829 1.629 RESID 28 (E): CB 29.624 29.624 29.206 0.418 RESID 28 (E): H 8.882 8.882 7.674 1.208 RESID 29 (A): N 119.293 119.293 121.271 -1.978 RESID 29 (A): HA 4.214 4.214 4.052 0.162 RESID 29 (A): C 181.200 181.200 179.731 1.469 RESID 29 (A): CA 55.435 55.435 54.909 0.526 RESID 29 (A): CB 18.090 18.090 18.055 0.035 RESID 29 (A): H 8.065 8.065 7.864 0.201 RESID 30 (A): N 121.729 121.729 121.696 0.033 RESID 30 (A): HA 4.307 4.307 4.134 0.173 RESID 30 (A): C 181.315 181.315 179.616 1.699 RESID 30 (A): CA 54.594 54.594 54.626 -0.032 RESID 30 (A): CB 18.704 18.704 18.433 0.271 RESID 30 (A): H 8.099 8.099 7.494 0.605 RESID 31 (L): N 120.900 120.900 120.776 0.124 RESID 31 (L): HA 4.347 4.347 4.035 0.312 RESID 31 (L): C 179.137 179.137 179.209 -0.072 RESID 31 (L): CA 57.569 57.569 59.211 -1.642 RESID 31 (L): CB 42.353 42.353 42.000 0.353 RESID 31 (L): H 8.863 8.863 8.018 0.845 RESID 32 (I): N 122.410 122.410 118.482 3.928 RESID 32 (I): HA 3.699 3.699 3.701 -0.002 RESID 32 (I): C 178.303 178.303 177.663 0.640 RESID 32 (I): CA 66.066 66.066 65.326 0.740 RESID 32 (I): CB 37.882 37.882 37.983 -0.101 RESID 32 (I): H 8.234 8.234 8.633 -0.399 RESID 33 (S): N 114.201 114.201 115.642 -1.441 RESID 33 (S): HA 4.311 4.311 4.234 0.077 RESID 33 (S): C 177.012 177.012 176.830 0.182 RESID 33 (S): CA 61.860 61.860 61.810 0.050 RESID 33 (S): CB 62.508 62.508 63.053 -0.545 RESID 33 (S): H 7.558 7.558 7.781 -0.223 RESID 34 (A): N 122.893 122.893 125.007 -2.114 RESID 34 (A): HA 4.215 4.215 4.198 0.017 RESID 34 (A): C 180.814 180.814 178.913 1.901 RESID 34 (A): CA 55.283 55.283 54.705 0.579 RESID 34 (A): CB 18.273 18.273 18.453 -0.180 RESID 34 (A): H 8.409 8.409 7.827 0.582 RESID 35 (Y): N 120.259 120.259 119.294 0.965 RESID 35 (Y): HA 4.393 4.393 4.437 -0.044 RESID 35 (Y): C 177.892 177.892 177.872 0.020 RESID 35 (Y): CA 63.071 63.071 60.340 2.731 RESID 35 (Y): CB 38.021 38.021 39.140 -1.119 RESID 35 (Y): H 8.975 8.975 8.195 0.780 RESID 36 (K): N 120.942 120.942 120.512 0.430 RESID 36 (K): HA 4.032 4.032 4.051 -0.019 RESID 36 (K): C 177.797 177.797 177.717 0.080 RESID 36 (K): CA 59.900 59.900 59.224 0.676 RESID 36 (K): CB 32.429 32.429 32.212 0.218 RESID 36 (K): H 8.654 8.654 8.234 0.420 RESID 37 (R): N 115.139 115.139 116.068 -0.929 RESID 37 (R): HA 4.101 4.101 4.083 0.018 RESID 37 (R): C 177.517 177.517 178.000 -0.483 RESID 37 (R): CA 58.276 58.276 58.286 -0.010 RESID 37 (R): CB 31.014 31.014 30.030 0.984 RESID 37 (R): H 8.138 8.138 7.539 0.599 RESID 38 (N): N 112.555 112.555 117.487 -4.932 RESID 38 (N): HA 4.540 4.540 4.222 0.318 RESID 38 (N): C 173.994 173.994 175.371 -1.377 RESID 38 (N): CA 54.722 54.722 55.383 -0.661 RESID 38 (N): CB 42.077 42.077 38.803 3.274 RESID 38 (N): H 7.426 7.426 7.601 -0.175 RESID 39 (F): N 116.711 116.711 116.122 0.589 RESID 39 (F): HA 4.569 4.569 4.719 -0.150 RESID 39 (F): CA 58.913 58.913 56.007 2.906 RESID 39 (F): CB 39.781 39.781 38.316 1.465 RESID 39 (F): H 7.959 7.959 7.274 0.685 RESID 40 (N): HA 4.018 4.018 4.562 -0.544 RESID 40 (N): CA 58.944 58.944 55.081 3.863 RESID 41 (Q): HA 4.298 4.298 4.526 -0.228 RESID 41 (Q): C 175.237 175.237 175.603 -0.366 RESID 41 (Q): CA 57.360 57.360 56.445 0.915 RESID 41 (Q): CB 28.724 28.724 28.111 0.613 RESID 42 (A): N 120.514 120.514 121.612 -1.098 RESID 42 (A): HA 4.622 4.622 4.502 0.120 RESID 42 (A): C 175.922 175.922 176.586 -0.664 RESID 42 (A): CA 51.841 51.841 52.067 -0.226 RESID 42 (A): CB 21.576 21.576 20.558 1.018 RESID 42 (A): H 7.817 7.817 8.077 -0.260 RESID 43 (Q): N 117.594 117.594 115.267 2.327 RESID 43 (Q): HA 4.265 4.265 4.566 -0.301 RESID 43 (Q): C 174.942 174.942 173.666 1.276 RESID 43 (Q): CA 57.047 57.047 55.277 1.770 RESID 43 (Q): CB 30.863 30.863 31.657 -0.794 RESID 43 (Q): H 7.400 7.400 7.579 -0.179 RESID 44 (N): N 120.467 120.467 120.290 0.177 RESID 44 (N): HA 5.005 5.005 4.673 0.332 RESID 44 (N): C 174.365 174.365 174.385 -0.020 RESID 44 (N): CA 52.381 52.381 52.997 -0.616 RESID 44 (N): CB 38.177 38.177 38.989 -0.812 RESID 44 (N): H 9.123 9.123 8.595 0.528 RESID 45 (V): N 115.479 115.479 116.291 -0.812 RESID 45 (V): HA 5.376 5.376 4.240 1.136 RESID 45 (V): C 174.908 174.908 173.618 1.290 RESID 45 (V): CA 59.022 59.022 62.160 -3.138 RESID 45 (V): CB 35.776 35.776 34.972 0.804 RESID 45 (V): H 7.732 7.732 8.136 -0.404 RESID 46 (R): N 121.146 121.146 123.605 -2.459 RESID 46 (R): HA 4.566 4.566 4.925 -0.359 RESID 46 (R): C 173.790 173.790 174.004 -0.214 RESID 46 (R): CA 54.762 54.762 53.816 0.946 RESID 46 (R): CB 33.946 33.946 33.783 0.163 RESID 46 (R): H 8.850 8.850 8.823 0.027 RESID 47 (V): N 122.339 122.339 122.881 -0.542 RESID 47 (V): HA 4.741 4.741 4.972 -0.231 RESID 47 (V): C 173.541 173.541 175.155 -1.614 RESID 47 (V): CA 60.893 60.893 60.486 0.407 RESID 47 (V): CB 33.563 33.563 34.689 -1.126 RESID 47 (V): H 8.444 8.444 8.464 -0.020 RESID 48 (D): N 127.701 127.701 125.249 2.452 RESID 48 (D): HA 4.946 4.946 4.965 -0.019 RESID 48 (D): C 173.744 173.744 174.554 -0.810 RESID 48 (D): CA 52.651 52.651 52.977 -0.326 RESID 48 (D): CB 45.225 45.225 44.013 1.212 RESID 48 (D): H 9.068 9.068 8.401 0.667 RESID 49 (L): N 130.945 130.945 126.723 4.222 RESID 49 (L): HA 4.774 4.774 4.796 -0.022 RESID 49 (L): C 174.531 174.531 175.581 -1.050 RESID 49 (L): CA 54.337 54.337 53.650 0.687 RESID 49 (L): CB 43.192 43.192 42.811 0.381 RESID 49 (L): H 9.369 9.369 8.572 0.797 RESID 50 (N): N 126.268 126.268 126.079 0.189 RESID 50 (N): HA 4.629 4.629 4.795 -0.166 RESID 50 (N): C 176.602 176.602 175.552 1.050 RESID 50 (N): CA 54.048 54.048 53.188 0.861 RESID 50 (N): CB 39.891 39.891 39.446 0.445 RESID 50 (N): H 8.672 8.672 9.040 -0.368 RESID 51 (R): N 125.897 125.897 125.131 0.766 RESID 51 (R): HA 3.789 3.789 4.078 -0.289 RESID 51 (R): C 175.681 175.681 176.740 -1.059 RESID 51 (R): CA 58.162 58.162 58.342 -0.180 RESID 51 (R): CB 29.944 29.944 30.126 -0.182 RESID 51 (R): H 8.984 8.984 8.494 0.490 RESID 52 (E): N 116.733 116.733 120.376 -3.643 RESID 52 (E): HA 4.368 4.368 4.281 0.087 RESID 52 (E): C 178.049 178.049 177.483 0.566 RESID 52 (E): CA 58.048 58.048 58.262 -0.214 RESID 52 (E): CB 30.716 30.716 29.519 1.197 RESID 52 (E): H 8.541 8.541 8.128 0.413 RESID 53 (T): N 106.556 106.556 108.404 -1.848 RESID 53 (T): HA 4.424 4.424 4.477 -0.053 RESID 53 (T): C 176.352 176.352 174.754 1.598 RESID 53 (T): CA 61.320 61.320 61.634 -0.314 RESID 53 (T): CB 71.220 71.220 69.863 1.357 RESID 53 (T): H 8.085 8.085 7.772 0.313 RESID 54 (G): N 111.843 111.843 110.897 0.946 RESID 54 (G): C 172.690 172.690 174.378 -1.688 RESID 54 (G): CA 45.417 45.417 46.151 -0.734 RESID 54 (G): H 8.330 8.330 7.827 0.503 RESID 55 (S): N 113.844 113.844 113.715 0.129 RESID 55 (S): HA 4.279 4.279 4.641 -0.362 RESID 55 (S): C 174.127 174.127 173.066 1.061 RESID 55 (S): CA 59.229 59.229 57.981 1.248 RESID 55 (S): CB 63.939 63.939 65.306 -1.367 RESID 55 (S): H 7.653 7.653 7.517 0.136 RESID 56 (I): N 125.286 125.286 120.185 5.101 RESID 56 (I): HA 5.082 5.082 5.038 0.044 RESID 56 (I): C 175.346 175.346 174.364 0.982 RESID 56 (I): CA 59.967 59.967 60.165 -0.198 RESID 56 (I): CB 40.165 40.165 42.466 -2.301 RESID 56 (I): H 8.478 8.478 8.463 0.015 RESID 57 (R): N 126.332 126.332 128.036 -1.704 RESID 57 (R): HA 4.740 4.740 4.646 0.094 RESID 57 (R): C 173.921 173.921 173.803 0.118 RESID 57 (R): CA 54.311 54.311 53.320 0.991 RESID 57 (R): CB 35.805 35.805 33.048 2.757 RESID 57 (R): H 8.590 8.590 8.265 0.325 RESID 58 (V): N 120.987 120.987 123.683 -2.696 RESID 58 (V): HA 4.334 4.334 4.608 -0.274 RESID 58 (V): C 174.204 174.204 174.550 -0.346 RESID 58 (V): CA 60.861 60.861 60.731 0.130 RESID 58 (V): CB 33.383 33.383 31.531 1.852 RESID 58 (V): H 8.585 8.585 8.268 0.317 RESID 59 (F): N 124.913 124.913 126.445 -1.532 RESID 59 (F): HA 5.046 5.046 5.345 -0.299 RESID 59 (F): C 174.446 174.446 174.345 0.101 RESID 59 (F): CA 56.695 56.695 55.233 1.462 RESID 59 (F): CB 42.779 42.779 43.105 -0.326 RESID 59 (F): H 8.920 8.920 9.232 -0.312 RESID 60 (A): N 124.035 124.035 123.723 0.312 RESID 60 (A): HA 5.102 5.102 4.776 0.326 RESID 60 (A): C 176.017 176.017 176.660 -0.643 RESID 60 (A): CA 50.083 50.083 50.761 -0.678 RESID 60 (A): CB 22.400 22.400 20.284 2.116 RESID 60 (A): H 9.457 9.457 8.841 0.616 RESID 61 (R): N 121.530 121.530 124.750 -3.220 RESID 61 (R): HA 4.958 4.958 4.923 0.035 RESID 61 (R): C 176.737 176.737 175.836 0.901 RESID 61 (R): CA 55.375 55.375 55.845 -0.470 RESID 61 (R): CB 31.230 31.230 31.255 -0.025 RESID 61 (R): H 8.447 8.447 8.790 -0.343 RESID 62 (K): N 124.784 124.784 124.478 0.306 RESID 62 (K): HA 4.709 4.709 4.479 0.230 RESID 62 (K): C 173.899 173.899 174.721 -0.822 RESID 62 (K): CA 54.812 54.812 55.002 -0.190 RESID 62 (K): CB 37.147 37.147 35.633 1.514 RESID 62 (K): H 9.137 9.137 8.316 0.821 RESID 63 (D): N 122.552 122.552 124.869 -2.317 RESID 63 (D): HA 4.877 4.877 4.667 0.210 RESID 63 (D): C 175.560 175.560 176.673 -1.113 RESID 63 (D): CA 54.576 54.576 54.616 -0.040 RESID 63 (D): CB 42.841 42.841 41.385 1.456 RESID 63 (D): H 8.334 8.334 8.726 -0.392 RESID 64 (V): N 123.109 123.109 126.812 -3.703 RESID 64 (V): HA 4.557 4.557 4.493 0.064 RESID 64 (V): C 177.260 177.260 175.545 1.715 RESID 64 (V): CA 62.268 62.268 63.374 -1.106 RESID 64 (V): CB 30.348 30.348 31.394 -1.046 RESID 64 (V): H 8.693 8.693 8.183 0.510 RESID 65 (V): N 122.320 122.320 121.696 0.624 RESID 65 (V): HA 4.939 4.939 4.648 0.291 RESID 65 (V): C 174.754 174.754 174.738 0.016 RESID 65 (V): CA 59.173 59.173 59.422 -0.249 RESID 65 (V): CB 36.289 36.289 35.682 0.607 RESID 65 (V): H 8.656 8.656 8.733 -0.077 RESID 66 (D): N 119.805 119.805 120.537 -0.732 RESID 66 (D): HA 4.499 4.499 4.417 0.082 RESID 66 (D): C 176.565 176.565 176.042 0.523 RESID 66 (D): CA 57.236 57.236 56.511 0.725 RESID 66 (D): CB 41.662 41.662 41.283 0.379 RESID 66 (D): H 8.628 8.628 8.782 -0.154 RESID 67 (E): N 117.604 117.604 116.655 0.949 RESID 67 (E): HA 4.350 4.350 4.473 -0.123 RESID 67 (E): C 173.736 173.736 175.386 -1.650 RESID 67 (E): CA 55.203 55.203 54.232 0.971 RESID 67 (E): CB 32.240 32.240 32.624 -0.384 RESID 67 (E): H 7.525 7.525 7.944 -0.419 RESID 68 (V): N 125.774 125.774 122.787 2.987 RESID 68 (V): HA 3.578 3.578 3.864 -0.286 RESID 68 (V): C 175.885 175.885 175.479 0.406 RESID 68 (V): CA 63.397 63.397 64.224 -0.827 RESID 68 (V): CB 32.452 32.452 31.411 1.041 RESID 68 (V): H 8.573 8.573 8.437 0.136 RESID 69 (Y): N 129.859 129.859 126.788 3.071 RESID 69 (Y): HA 4.642 4.642 4.614 0.028 RESID 69 (Y): C 176.100 176.100 175.527 0.573 RESID 69 (Y): CA 59.092 59.092 59.005 0.086 RESID 69 (Y): CB 39.830 39.830 40.514 -0.684 RESID 69 (Y): H 9.801 9.801 8.848 0.953 RESID 70 (D): N 120.204 120.204 120.736 -0.532 RESID 70 (D): HA 4.772 4.772 4.902 -0.130 RESID 70 (D): C 176.622 176.622 176.542 0.080 RESID 70 (D): CA 52.885 52.885 52.737 0.148 RESID 70 (D): CB 41.878 41.878 40.733 1.145 RESID 70 (D): H 8.348 8.348 8.068 0.280 RESID 71 (Q): N 125.440 125.440 122.592 2.848 RESID 71 (Q): HA 4.315 4.315 4.030 0.285 RESID 71 (Q): C 175.819 175.819 176.952 -1.133 RESID 71 (Q): CA 57.914 57.914 58.187 -0.273 RESID 71 (Q): CB 28.307 28.307 28.287 0.020 RESID 71 (Q): H 9.097 9.097 8.816 0.281 RESID 72 (R): N 116.306 116.306 114.900 1.406 RESID 72 (R): HA 4.252 4.252 4.144 0.108 RESID 72 (R): C 178.087 178.087 175.713 2.374 RESID 72 (R): CA 58.532 58.532 57.781 0.751 RESID 72 (R): CB 30.143 30.143 30.751 -0.608 RESID 72 (R): H 8.534 8.534 8.019 0.515 RESID 73 (L): N 116.734 116.734 113.760 2.974 RESID 73 (L): HA 4.621 4.621 4.664 -0.043 RESID 73 (L): C 175.946 175.946 174.987 0.959 RESID 73 (L): CA 55.250 55.250 55.605 -0.355 RESID 73 (L): CB 46.960 46.960 44.456 2.504 RESID 73 (L): H 7.460 7.460 7.445 0.015 RESID 74 (E): N 118.787 118.787 122.186 -3.399 RESID 74 (E): HA 5.403 5.403 4.630 0.773 RESID 74 (E): C 173.709 173.709 174.489 -0.780 RESID 74 (E): CA 54.914 54.914 55.848 -0.934 RESID 74 (E): CB 35.053 35.053 33.392 1.661 RESID 74 (E): H 7.752 7.752 8.041 -0.289 RESID 75 (I): N 119.803 119.803 123.617 -3.814 RESID 75 (I): HA 4.507 4.507 4.562 -0.055 RESID 75 (I): C 172.126 172.126 173.783 -1.657 RESID 75 (I): CA 58.664 58.664 60.283 -1.619 RESID 75 (I): CB 42.560 42.560 42.130 0.430 RESID 75 (I): H 8.975 8.975 8.859 0.116 RESID 76 (S): N 123.236 123.236 123.637 -0.401 RESID 76 (S): HA 4.505 4.505 4.962 -0.457 RESID 76 (S): C 176.145 176.145 175.849 0.296 RESID 76 (S): CA 58.108 58.108 58.775 -0.666 RESID 76 (S): CB 65.000 65.000 64.171 0.829 RESID 76 (S): H 8.810 8.810 8.420 0.390 RESID 77 (I): N 120.629 120.629 127.547 -6.918 RESID 77 (I): HA 3.935 3.935 3.798 0.137 RESID 77 (I): C 175.806 175.806 176.688 -0.882 RESID 77 (I): CA 61.928 61.928 63.957 -2.029 RESID 77 (I): CB 38.031 38.031 38.392 -0.361 RESID 77 (I): H 8.321 8.321 8.366 -0.045 RESID 78 (E): N 121.032 121.032 117.274 3.758 RESID 78 (E): HA 4.082 4.082 4.026 0.056 RESID 78 (E): C 179.829 179.829 178.413 1.416 RESID 78 (E): CA 60.180 60.180 58.785 1.395 RESID 78 (E): CB 28.988 28.988 28.956 0.033 RESID 78 (E): H 8.222 8.222 8.460 -0.238 RESID 79 (E): N 120.710 120.710 121.142 -0.432 RESID 79 (E): HA 4.012 4.012 4.097 -0.085 RESID 79 (E): C 180.339 180.339 179.048 1.291 RESID 79 (E): CA 59.332 59.332 58.790 0.542 RESID 79 (E): CB 29.317 29.317 29.572 -0.255 RESID 79 (E): H 7.908 7.908 7.776 0.132 RESID 80 (A): N 122.879 122.879 122.004 0.875 RESID 80 (A): HA 3.966 3.966 4.130 -0.164 RESID 80 (A): C 179.833 179.833 179.961 -0.128 RESID 80 (A): CA 55.881 55.881 55.075 0.806 RESID 80 (A): CB 18.870 18.870 18.077 0.793 RESID 80 (A): H 9.132 9.132 7.992 1.140 RESID 81 (Q): N 115.829 115.829 116.758 -0.929 RESID 81 (Q): HA 4.749 4.749 4.322 0.427 RESID 81 (Q): C 178.126 178.126 178.013 0.113 RESID 81 (Q): CA 57.682 57.682 58.058 -0.376 RESID 81 (Q): CB 27.307 27.307 28.650 -1.343 RESID 81 (Q): H 8.709 8.709 7.786 0.923 RESID 82 (G): N 105.531 105.531 106.661 -1.130 RESID 82 (G): C 174.917 174.917 175.032 -0.115 RESID 82 (G): CA 45.915 45.915 46.520 -0.605 RESID 82 (G): H 7.479 7.479 8.017 -0.538 RESID 83 (I): N 122.828 122.828 113.759 9.069 RESID 83 (I): HA 3.970 3.970 4.443 -0.473 RESID 83 (I): C 177.209 177.209 175.549 1.660 RESID 83 (I): CA 64.305 64.305 61.639 2.667 RESID 83 (I): CB 38.452 38.452 40.212 -1.760 RESID 83 (I): H 7.634 7.634 7.551 0.083 RESID 84 (H): N 118.927 118.927 120.044 -1.117 RESID 84 (H): HA 4.713 4.713 4.938 -0.225 RESID 84 (H): CA 55.487 55.487 54.445 1.042 RESID 84 (H): CB 33.506 33.506 32.307 1.199 RESID 84 (H): H 8.155 8.155 8.414 -0.259 RESID 85 (P): HA 4.456 4.456 4.639 -0.183 RESID 85 (P): C 177.357 177.357 177.284 0.073 RESID 85 (P): CA 64.475 64.475 64.109 0.366 RESID 85 (P): CB 32.489 32.489 32.128 0.361 RESID 86 (E): N 116.314 116.314 117.819 -1.505 RESID 86 (E): HA 4.286 4.286 4.102 0.184 RESID 86 (E): C 177.624 177.624 177.357 0.267 RESID 86 (E): CA 56.619 56.619 57.287 -0.668 RESID 86 (E): CB 29.389 29.389 29.673 -0.284 RESID 86 (E): H 8.938 8.938 7.755 1.183 RESID 87 (Y): N 119.773 119.773 120.050 -0.277 RESID 87 (Y): HA 4.744 4.744 4.231 0.513 RESID 87 (Y): C 174.533 174.533 176.056 -1.523 RESID 87 (Y): CA 59.117 59.117 59.799 -0.682 RESID 87 (Y): CB 38.859 38.859 38.805 0.054 RESID 87 (Y): H 7.447 7.447 7.378 0.069 RESID 88 (M): N 118.298 118.298 117.214 1.084 RESID 88 (M): HA 4.770 4.770 4.678 0.092 RESID 88 (M): C 175.638 175.638 173.982 1.656 RESID 88 (M): CA 53.133 53.133 54.598 -1.465 RESID 88 (M): CB 37.102 37.102 35.532 1.571 RESID 88 (M): H 9.023 9.023 8.287 0.736 RESID 89 (V): N 120.157 120.157 123.463 -3.306 RESID 89 (V): HA 3.330 3.330 3.727 -0.397 RESID 89 (V): C 177.432 177.432 177.123 0.309 RESID 89 (V): CA 65.675 65.675 63.605 2.070 RESID 89 (V): CB 31.321 31.321 30.087 1.234 RESID 89 (V): H 8.313 8.313 8.590 -0.277 RESID 90 (G): N 116.935 116.935 116.295 0.640 RESID 90 (G): C 175.196 175.196 174.345 0.851 RESID 90 (G): CA 44.685 44.685 44.849 -0.164 RESID 90 (G): H 8.551 8.551 9.018 -0.467 RESID 91 (D): N 121.616 121.616 121.936 -0.320 RESID 91 (D): HA 4.790 4.790 4.894 -0.104 RESID 91 (D): C 174.431 174.431 174.971 -0.540 RESID 91 (D): CA 55.011 55.011 54.247 0.764 RESID 91 (D): CB 42.079 42.079 42.103 -0.024 RESID 91 (D): H 8.073 8.073 8.077 -0.004 RESID 92 (V): N 118.919 118.919 115.321 3.598 RESID 92 (V): HA 4.709 4.709 5.044 -0.335 RESID 92 (V): C 175.602 175.602 174.157 1.445 RESID 92 (V): CA 61.527 61.527 59.501 2.026 RESID 92 (V): CB 34.110 34.110 35.200 -1.090 RESID 92 (V): H 8.216 8.216 8.010 0.206 RESID 93 (V): N 123.922 123.922 121.911 2.011 RESID 93 (V): HA 4.231 4.231 4.289 -0.058 RESID 93 (V): C 174.105 174.105 174.048 0.057 RESID 93 (V): CA 59.644 59.644 59.263 0.381 RESID 93 (V): CB 34.661 34.661 34.339 0.322 RESID 93 (V): H 8.812 8.812 7.906 0.906 RESID 94 (E): N 123.605 123.605 127.555 -3.950 RESID 94 (E): HA 5.347 5.347 5.245 0.102 RESID 94 (E): C 175.708 175.708 175.464 0.244 RESID 94 (E): CA 54.979 54.979 54.845 0.134 RESID 94 (E): CB 31.612 31.612 32.287 -0.675 RESID 94 (E): H 8.312 8.312 8.444 -0.132 RESID 95 (I): N 123.581 123.581 123.393 0.188 RESID 95 (I): HA 4.601 4.601 4.511 0.090 RESID 95 (I): C 175.081 175.081 175.122 -0.041 RESID 95 (I): CA 58.601 58.601 59.680 -1.079 RESID 95 (I): CB 41.727 41.727 42.184 -0.457 RESID 95 (I): H 9.045 9.045 8.247 0.798 RESID 96 (E): N 128.094 128.094 128.210 -0.116 RESID 96 (E): HA 4.098 4.098 4.226 -0.128 RESID 96 (E): C 176.845 176.845 175.650 1.195 RESID 96 (E): CA 57.853 57.853 58.046 -0.193 RESID 96 (E): CB 28.323 28.323 29.213 -0.890 RESID 96 (E): H 9.256 9.256 8.950 0.306 RESID 97 (V): N 118.446 118.446 123.966 -5.520 RESID 97 (V): HA 4.568 4.568 4.245 0.323 RESID 97 (V): C 175.051 175.051 175.167 -0.116 RESID 97 (V): CA 59.796 59.796 60.975 -1.179 RESID 97 (V): CB 32.399 32.399 33.125 -0.726 RESID 97 (V): H 8.609 8.609 8.893 -0.284 RESID 98 (T): N 119.118 119.118 117.723 1.395 RESID 98 (T): HA 3.320 3.320 3.927 -0.607 RESID 98 (T): CA 61.628 61.628 59.402 2.226 RESID 98 (T): CB 70.031 70.031 69.212 0.819 RESID 98 (T): H 7.396 7.396 7.453 -0.057 RESID 99 (P): HA 4.458 4.458 4.621 -0.163 RESID 99 (P): CA 62.348 62.348 62.464 -0.116 RESID 99 (P): CB 33.182 33.182 32.717 0.466 RESID 100 (K): HA 4.126 4.126 4.158 -0.032 RESID 100 (K): CA 58.773 58.773 57.867 0.906 RESID 100 (K): CB 32.195 32.195 32.441 -0.246 RESID 101 (D): HA 4.924 4.924 4.787 0.137 RESID 101 (D): C 176.884 176.884 176.703 0.181 RESID 101 (D): CA 54.134 54.134 54.115 0.019 RESID 101 (D): CB 40.272 40.272 40.849 -0.577 RESID 102 (F): N 118.703 118.703 121.207 -2.504 RESID 102 (F): HA 4.295 4.295 4.245 0.050 RESID 102 (F): C 176.477 176.477 177.000 -0.523 RESID 102 (F): CA 60.748 60.748 59.897 0.851 RESID 102 (F): CB 39.667 39.667 39.186 0.481 RESID 102 (F): H 7.862 7.862 7.703 0.159 RESID 103 (G): CA 47.430 47.430 47.311 0.119 RESID 104 (R): N 121.819 121.819 120.470 1.349 RESID 104 (R): HA 4.176 4.176 4.214 -0.038 RESID 104 (R): C 178.912 178.912 178.515 0.397 RESID 104 (R): CA 59.235 59.235 57.106 2.129 RESID 104 (R): CB 30.000 30.000 29.871 0.129 RESID 104 (R): H 7.809 7.809 7.491 0.318 RESID 105 (I): N 120.331 120.331 120.560 -0.229 RESID 105 (I): HA 3.836 3.836 3.573 0.263 RESID 105 (I): C 179.206 179.206 177.357 1.849 RESID 105 (I): CA 63.025 63.025 64.611 -1.586 RESID 105 (I): CB 38.127 38.127 37.084 1.043 RESID 105 (I): H 7.203 7.203 7.382 -0.179 RESID 106 (A): N 124.867 124.867 122.209 2.658 RESID 106 (A): HA 3.665 3.665 3.578 0.087 RESID 106 (A): C 178.590 178.590 178.965 -0.375 RESID 106 (A): CA 54.842 54.842 55.202 -0.360 RESID 106 (A): CB 18.659 18.659 17.720 0.939 RESID 106 (A): H 8.813 8.813 8.279 0.534 RESID 107 (A): N 119.597 119.597 120.469 -0.872 RESID 107 (A): HA 4.014 4.014 4.021 -0.007 RESID 107 (A): C 180.214 180.214 179.624 0.590 RESID 107 (A): CA 55.454 55.454 54.641 0.813 RESID 107 (A): CB 18.260 18.260 18.124 0.136 RESID 107 (A): H 8.012 8.012 7.630 0.382 RESID 108 (Q): N 116.896 116.896 118.211 -1.315 RESID 108 (Q): HA 4.054 4.054 3.935 0.119 RESID 108 (Q): C 178.784 178.784 178.513 0.271 RESID 108 (Q): CA 58.705 58.705 59.174 -0.469 RESID 108 (Q): CB 28.647 28.647 28.648 -0.001 RESID 108 (Q): H 7.498 7.498 8.115 -0.617 RESID 109 (T): N 117.495 117.495 115.032 2.463 RESID 109 (T): HA 3.917 3.917 4.122 -0.205 RESID 109 (T): C 175.732 175.732 175.909 -0.177 RESID 109 (T): CA 66.989 66.989 65.694 1.295 RESID 109 (T): CB 68.766 68.766 68.835 -0.069 RESID 109 (T): H 8.203 8.203 8.276 -0.073 RESID 110 (A): N 122.308 122.308 125.293 -2.985 RESID 110 (A): HA 3.854 3.854 4.030 -0.176 RESID 110 (A): C 178.380 178.380 178.773 -0.393 RESID 110 (A): CA 55.903 55.903 55.185 0.718 RESID 110 (A): CB 18.524 18.524 18.377 0.147 RESID 110 (A): H 8.668 8.668 7.796 0.872 RESID 111 (K): N 115.552 115.552 118.501 -2.949 RESID 111 (K): HA 3.923 3.923 3.900 0.023 RESID 111 (K): C 179.111 179.111 178.691 0.420 RESID 111 (K): CA 59.825 59.825 59.403 0.422 RESID 111 (K): CB 32.251 32.251 31.639 0.612 RESID 111 (K): H 7.642 7.642 8.531 -0.889 RESID 112 (Q): N 120.178 120.178 118.632 1.546 RESID 112 (Q): HA 4.060 4.060 4.068 -0.008 RESID 112 (Q): C 178.355 178.355 178.267 0.088 RESID 112 (Q): CA 59.240 59.240 58.258 0.982 RESID 112 (Q): CB 28.250 28.250 28.298 -0.048 RESID 112 (Q): H 7.798 7.798 7.611 0.187 RESID 113 (V): N 119.799 119.799 120.294 -0.495 RESID 113 (V): HA 3.705 3.705 3.733 -0.028 RESID 113 (V): C 178.303 178.303 177.909 0.394 RESID 113 (V): CA 66.277 66.277 66.456 -0.179 RESID 113 (V): CB 31.954 31.954 32.138 -0.184 RESID 113 (V): H 8.105 8.105 7.131 0.974 RESID 114 (V): N 118.265 118.265 117.517 0.748 RESID 114 (V): HA 3.392 3.392 3.656 -0.264 RESID 114 (V): C 177.360 177.360 177.739 -0.379 RESID 114 (V): CA 67.832 67.832 65.969 1.863 RESID 114 (V): CB 31.801 31.801 30.408 1.393 RESID 114 (V): H 8.180 8.180 8.283 -0.103 RESID 115 (T): N 113.460 113.460 115.877 -2.417 RESID 115 (T): HA 3.856 3.856 3.887 -0.031 RESID 115 (T): C 176.529 176.529 176.913 -0.384 RESID 115 (T): CA 66.706 66.706 66.829 -0.123 RESID 115 (T): CB 69.008 69.008 68.184 0.824 RESID 115 (T): H 8.143 8.143 8.219 -0.076 RESID 116 (Q): N 120.129 120.129 119.916 0.213 RESID 116 (Q): HA 4.054 4.054 3.949 0.105 RESID 116 (Q): C 178.100 178.100 178.148 -0.048 RESID 116 (Q): CA 58.950 58.950 59.269 -0.319 RESID 116 (Q): CB 28.244 28.244 28.605 -0.360 RESID 116 (Q): H 7.936 7.936 7.751 0.185 RESID 117 (R): N 117.838 117.838 119.806 -1.968 RESID 117 (R): HA 4.174 4.174 4.067 0.107 RESID 117 (R): C 179.138 179.138 178.829 0.309 RESID 117 (R): CA 57.461 57.461 58.180 -0.719 RESID 117 (R): CB 29.548 29.548 29.242 0.306 RESID 117 (R): H 8.240 8.240 7.581 0.659 RESID 118 (V): N 120.278 120.278 118.501 1.777 RESID 118 (V): HA 3.709 3.709 3.671 0.038 RESID 118 (V): C 177.597 177.597 178.002 -0.405 RESID 118 (V): CA 66.246 66.246 65.712 0.534 RESID 118 (V): CB 31.785 31.785 30.816 0.969 RESID 118 (V): H 8.480 8.480 8.386 0.094 RESID 119 (R): N 120.197 120.197 119.125 1.072 RESID 119 (R): HA 4.173 4.173 4.101 0.072 RESID 119 (R): C 178.864 178.864 179.213 -0.349 RESID 119 (R): CA 58.772 58.772 59.078 -0.306 RESID 119 (R): CB 29.873 29.873 30.033 -0.160 RESID 119 (R): H 7.899 7.899 7.579 0.320 RESID 120 (E): N 118.768 118.768 119.592 -0.824 RESID 120 (E): HA 4.110 4.110 4.061 0.049 RESID 120 (E): C 177.823 177.823 178.933 -1.110 RESID 120 (E): CA 58.223 58.223 59.033 -0.810 RESID 120 (E): CB 29.854 29.854 29.148 0.707 RESID 120 (E): H 8.084 8.084 7.957 0.127 RESID 121 (A): N 121.984 121.984 120.055 1.929 RESID 121 (A): HA 4.296 4.296 4.093 0.203 RESID 121 (A): C 178.586 178.586 178.264 0.322 RESID 121 (A): CA 53.475 53.475 54.619 -1.144 RESID 121 (A): CB 18.856 18.856 18.547 0.308 RESID 121 (A): H 7.810 7.810 8.294 -0.484 RESID 122 (E): N 118.229 118.229 115.816 2.413 RESID 122 (E): HA 4.241 4.241 4.330 -0.089 RESID 122 (E): C 176.839 176.839 176.996 -0.157 RESID 122 (E): CA 57.118 57.118 56.711 0.407 RESID 122 (E): CB 30.018 30.018 29.507 0.511 RESID 122 (E): H 7.938 7.938 7.522 0.416 RESID 123 (R): N 120.601 120.601 117.718 2.883 RESID 123 (R): HA 4.348 4.348 4.518 -0.170 RESID 123 (R): C 176.071 176.071 176.857 -0.786 RESID 123 (R): CA 56.510 56.510 55.713 0.797 RESID 123 (R): CB 30.765 30.765 31.834 -1.069 RESID 123 (R): H 7.977 7.977 8.064 -0.087 N HA C CA CB H RESID 5 (L): 1.186 0.144 0.108 0.440 -0.085 -0.198 RESID 6 (L): -1.124 -0.027 1.169 0.333 -0.592 0.000 RESID 7 (D): 1.332 0.038 0.596 0.716 -0.651 0.482 RESID 8 (A): 0.192 0.108 1.009 -0.083 -0.686 -0.463 RESID 9 (L): -0.370 0.242 -0.013 -0.384 -0.323 0.669 RESID 10 (T): 3.125 0.480 -0.180 2.322 -1.656 0.801 RESID 11 (I): 2.327 -0.001 -0.312 -0.098 0.143 -0.167 RESID 12 (L): 3.097 -0.023 0.321 1.223 1.031 0.623 RESID 13 (E): 0.312 0.140 1.694 1.053 0.764 0.266 RESID 14 (K): 1.782 0.063 ----- 0.959 0.736 0.473 RESID 15 (E): ----- -0.611 ----- 1.091 1.533 ----- RESID 16 (K): ----- 0.271 ----- -0.772 0.743 ----- RESID 17 (G): ----- ----- ----- 1.344 ----- ----- RESID 18 (I): -6.348 -0.131 -0.266 0.467 2.121 0.421 RESID 19 (S): 0.931 -0.028 ----- 0.286 -0.797 -0.046 RESID 20 (K): -3.853 0.047 0.248 0.646 0.488 -0.034 RESID 21 (E): -1.417 -0.109 0.314 0.673 0.090 0.619 RESID 22 (I): -0.388 -0.033 1.670 -0.224 -0.763 -0.063 RESID 23 (I): 0.000 -0.026 -0.010 0.922 -0.506 0.036 RESID 24 (I): 1.753 -0.116 -0.215 0.549 -0.178 0.489 RESID 25 (E): 0.736 -0.152 0.755 0.991 0.163 0.059 RESID 26 (A): -0.407 0.210 1.604 -0.016 -0.431 -0.127 RESID 27 (I): 2.792 -0.060 -0.527 1.042 0.168 1.176 RESID 28 (E): 0.834 -0.227 -0.247 1.629 0.418 1.208 RESID 29 (A): -1.978 0.162 1.469 0.526 0.035 0.201 RESID 30 (A): 0.033 0.173 1.699 -0.032 0.271 0.605 RESID 31 (L): 0.124 0.312 -0.072 -1.642 0.353 0.845 RESID 32 (I): 3.928 -0.002 0.640 0.740 -0.101 -0.399 RESID 33 (S): -1.441 0.077 0.182 0.050 -0.545 -0.223 RESID 34 (A): -2.114 0.017 1.901 0.579 -0.180 0.582 RESID 35 (Y): 0.965 -0.044 0.020 2.731 -1.119 0.780 RESID 36 (K): 0.430 -0.019 0.080 0.676 0.218 0.420 RESID 37 (R): -0.929 0.018 -0.483 -0.010 0.984 0.599 RESID 38 (N): -4.932 0.318 -1.377 -0.661 3.274 -0.175 RESID 39 (F): 0.589 -0.150 ----- 2.906 1.465 0.685 RESID 40 (N): ----- -0.544 ----- 3.863 ----- ----- RESID 41 (Q): ----- -0.228 -0.366 0.915 0.613 ----- RESID 42 (A): -1.098 0.120 -0.664 -0.226 1.018 -0.260 RESID 43 (Q): 2.327 -0.301 1.276 1.770 -0.794 -0.179 RESID 44 (N): 0.177 0.332 -0.020 -0.616 -0.812 0.528 RESID 45 (V): -0.812 1.136 1.290 -3.138 0.804 -0.404 RESID 46 (R): -2.459 -0.359 -0.214 0.946 0.163 0.027 RESID 47 (V): -0.542 -0.231 -1.614 0.407 -1.126 -0.020 RESID 48 (D): 2.452 -0.019 -0.810 -0.326 1.212 0.667 RESID 49 (L): 4.222 -0.022 -1.050 0.687 0.381 0.797 RESID 50 (N): 0.189 -0.166 1.050 0.861 0.445 -0.368 RESID 51 (R): 0.766 -0.289 -1.059 -0.180 -0.182 0.490 RESID 52 (E): -3.643 0.087 0.566 -0.214 1.197 0.413 RESID 53 (T): -1.848 -0.053 1.598 -0.314 1.357 0.313 RESID 54 (G): 0.946 ----- -1.688 -0.734 ----- 0.503 RESID 55 (S): 0.129 -0.362 1.061 1.248 -1.367 0.136 RESID 56 (I): 5.101 0.044 0.982 -0.198 -2.301 0.015 RESID 57 (R): -1.704 0.094 0.118 0.991 2.757 0.325 RESID 58 (V): -2.696 -0.274 -0.346 0.130 1.852 0.317 RESID 59 (F): -1.532 -0.299 0.101 1.462 -0.326 -0.312 RESID 60 (A): 0.312 0.326 -0.643 -0.678 2.116 0.616 RESID 61 (R): -3.220 0.035 0.901 -0.470 -0.025 -0.343 RESID 62 (K): 0.306 0.230 -0.822 -0.190 1.514 0.821 RESID 63 (D): -2.317 0.210 -1.113 -0.040 1.456 -0.392 RESID 64 (V): -3.703 0.064 1.715 -1.106 -1.046 0.510 RESID 65 (V): 0.624 0.291 0.016 -0.249 0.607 -0.077 RESID 66 (D): -0.732 0.082 0.523 0.725 0.379 -0.154 RESID 67 (E): 0.949 -0.123 -1.650 0.971 -0.384 -0.419 RESID 68 (V): 2.987 -0.286 0.406 -0.827 1.041 0.136 RESID 69 (Y): 3.071 0.028 0.573 0.086 -0.684 0.953 RESID 70 (D): -0.532 -0.130 0.080 0.148 1.145 0.280 RESID 71 (Q): 2.848 0.285 -1.133 -0.273 0.020 0.281 RESID 72 (R): 1.406 0.108 2.374 0.751 -0.608 0.515 RESID 73 (L): 2.974 -0.043 0.959 -0.355 2.504 0.015 RESID 74 (E): -3.399 0.773 -0.780 -0.934 1.661 -0.289 RESID 75 (I): -3.814 -0.055 -1.657 -1.619 0.430 0.116 RESID 76 (S): -0.401 -0.457 0.296 -0.666 0.829 0.390 RESID 77 (I): -6.918 0.137 -0.882 -2.029 -0.361 -0.045 RESID 78 (E): 3.758 0.056 1.416 1.395 0.033 -0.238 RESID 79 (E): -0.432 -0.085 1.291 0.542 -0.255 0.132 RESID 80 (A): 0.875 -0.164 -0.128 0.806 0.793 1.140 RESID 81 (Q): -0.929 0.427 0.113 -0.376 -1.343 0.923 RESID 82 (G): -1.130 ----- -0.115 -0.605 ----- -0.538 RESID 83 (I): 9.069 -0.473 1.660 2.667 -1.760 0.083 RESID 84 (H): -1.117 -0.225 ----- 1.042 1.199 -0.259 RESID 85 (P): ----- -0.183 0.073 0.366 0.361 ----- RESID 86 (E): -1.505 0.184 0.267 -0.668 -0.284 1.183 RESID 87 (Y): -0.277 0.513 -1.523 -0.682 0.054 0.069 RESID 88 (M): 1.084 0.092 1.656 -1.465 1.571 0.736 RESID 89 (V): -3.306 -0.397 0.309 2.070 1.234 -0.277 RESID 90 (G): 0.640 ----- 0.851 -0.164 ----- -0.467 RESID 91 (D): -0.320 -0.104 -0.540 0.764 -0.024 -0.004 RESID 92 (V): 3.598 -0.335 1.445 2.026 -1.090 0.206 RESID 93 (V): 2.011 -0.058 0.057 0.381 0.322 0.906 RESID 94 (E): -3.950 0.102 0.244 0.134 -0.675 -0.132 RESID 95 (I): 0.188 0.090 -0.041 -1.079 -0.457 0.798 RESID 96 (E): -0.116 -0.128 1.195 -0.193 -0.890 0.306 RESID 97 (V): -5.520 0.323 -0.116 -1.179 -0.726 -0.284 RESID 98 (T): 1.395 -0.607 ----- 2.226 0.819 -0.057 RESID 99 (P): ----- -0.163 ----- -0.116 0.466 ----- RESID 100 (K): ----- -0.032 ----- 0.906 -0.246 ----- RESID 101 (D): ----- 0.137 0.181 0.019 -0.577 ----- RESID 102 (F): -2.504 0.050 -0.523 0.851 0.481 0.159 RESID 103 (G): ----- ----- ----- 0.119 ----- ----- RESID 104 (R): 1.349 -0.038 0.397 2.129 0.129 0.318 RESID 105 (I): -0.229 0.263 1.849 -1.586 1.043 -0.179 RESID 106 (A): 2.658 0.087 -0.375 -0.360 0.939 0.534 RESID 107 (A): -0.872 -0.007 0.590 0.813 0.136 0.382 RESID 108 (Q): -1.315 0.119 0.271 -0.469 -0.001 -0.617 RESID 109 (T): 2.463 -0.205 -0.177 1.295 -0.069 -0.073 RESID 110 (A): -2.985 -0.176 -0.393 0.718 0.147 0.872 RESID 111 (K): -2.949 0.023 0.420 0.422 0.612 -0.889 RESID 112 (Q): 1.546 -0.008 0.088 0.982 -0.048 0.187 RESID 113 (V): -0.495 -0.028 0.394 -0.179 -0.184 0.974 RESID 114 (V): 0.748 -0.264 -0.379 1.863 1.393 -0.103 RESID 115 (T): -2.417 -0.031 -0.384 -0.123 0.824 -0.076 RESID 116 (Q): 0.213 0.105 -0.048 -0.319 -0.360 0.185 RESID 117 (R): -1.968 0.107 0.309 -0.719 0.306 0.659 RESID 118 (V): 1.777 0.038 -0.405 0.534 0.969 0.094 RESID 119 (R): 1.072 0.072 -0.349 -0.306 -0.160 0.320 RESID 120 (E): -0.824 0.049 -1.110 -0.810 0.707 0.127 RESID 121 (A): 1.929 0.203 0.322 -1.144 0.308 -0.484 RESID 122 (E): 2.413 -0.089 -0.157 0.407 0.511 0.416 RESID 123 (R): 2.883 -0.170 -0.786 0.797 -1.069 -0.087 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 109 Average Difference: 0.018 +/- 2.455 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 125 Average Difference: -0.024 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 108 Average Difference: -0.189 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 120 Average Difference: -0.295 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 114 Average Difference: -0.240 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 109 Average Difference: -0.211 +/- 0.448 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.161 -0.023 RESID 4 (E): C 179.152 179.152 177.952 1.200 RESID 4 (E): CA 59.566 59.566 58.930 0.636 RESID 4 (E): CB 29.407 29.407 29.422 -0.015 RESID 5 (L): N 121.360 121.360 117.708 3.652 RESID 5 (L): HA 4.195 4.195 4.058 0.137 RESID 5 (L): C 178.179 178.179 177.996 0.183 RESID 5 (L): CA 57.830 57.830 57.854 -0.024 RESID 5 (L): CB 41.630 41.630 41.105 0.525 RESID 5 (L): H 7.877 7.877 7.938 -0.061 RESID 6 (L): N 118.058 118.058 118.601 -0.543 RESID 6 (L): HA 3.919 3.919 3.868 0.051 RESID 6 (L): C 180.274 180.274 178.981 1.293 RESID 6 (L): CA 58.221 58.221 57.892 0.329 RESID 6 (L): CB 40.684 40.684 41.109 -0.425 RESID 6 (L): H 7.685 7.685 7.454 0.231 RESID 7 (D): N 120.662 120.662 117.988 2.674 RESID 7 (D): HA 4.416 4.416 4.340 0.076 RESID 7 (D): C 178.738 178.738 177.626 1.112 RESID 7 (D): CA 57.519 57.519 56.844 0.675 RESID 7 (D): CB 40.167 40.167 40.922 -0.755 RESID 7 (D): H 8.427 8.427 7.714 0.713 RESID 8 (A): N 122.612 122.612 122.666 -0.054 RESID 8 (A): HA 4.146 4.146 4.033 0.113 RESID 8 (A): C 180.787 180.787 179.928 0.859 RESID 8 (A): CA 55.165 55.165 54.950 0.215 RESID 8 (A): CB 17.711 17.711 18.237 -0.526 RESID 8 (A): H 7.847 7.847 7.443 0.404 RESID 9 (L): N 116.977 116.977 117.866 -0.889 RESID 9 (L): HA 4.115 4.115 3.852 0.263 RESID 9 (L): C 179.510 179.510 179.303 0.207 RESID 9 (L): CA 57.468 57.468 57.982 -0.514 RESID 9 (L): CB 41.203 41.203 41.581 -0.378 RESID 9 (L): H 8.256 8.256 7.606 0.650 RESID 10 (T): N 118.764 118.764 115.606 3.158 RESID 10 (T): HA 4.487 4.487 3.894 0.593 RESID 10 (T): C 176.567 176.567 176.646 -0.079 RESID 10 (T): CA 68.768 68.768 67.093 1.675 RESID 10 (T): CB 66.961 66.961 68.513 -1.552 RESID 10 (T): H 8.218 8.218 7.425 0.793 RESID 11 (I): N 122.555 122.555 119.777 2.778 RESID 11 (I): HA 3.779 3.779 3.690 0.089 RESID 11 (I): C 177.793 177.793 177.393 0.400 RESID 11 (I): CA 64.695 64.695 64.940 -0.245 RESID 11 (I): CB 37.856 37.856 37.711 0.145 RESID 11 (I): H 7.632 7.632 7.761 -0.129 RESID 12 (L): N 120.469 120.469 117.329 3.140 RESID 12 (L): HA 4.065 4.065 4.070 -0.005 RESID 12 (L): C 179.139 179.139 179.173 -0.034 RESID 12 (L): CA 57.944 57.944 57.005 0.939 RESID 12 (L): CB 42.170 42.170 41.393 0.777 RESID 12 (L): H 7.951 7.951 7.682 0.269 RESID 13 (E): N 119.669 119.669 120.023 -0.354 RESID 13 (E): HA 4.183 4.183 3.977 0.206 RESID 13 (E): C 179.007 179.007 177.850 1.157 RESID 13 (E): CA 59.703 59.703 58.841 0.862 RESID 13 (E): CB 30.110 30.110 29.290 0.820 RESID 13 (E): H 8.003 8.003 7.766 0.237 RESID 14 (K): N 118.935 118.935 117.376 1.559 RESID 14 (K): HA 4.124 4.124 4.091 0.033 RESID 14 (K): CA 58.847 58.847 57.786 1.061 RESID 14 (K): CB 33.053 33.053 32.567 0.486 RESID 14 (K): H 7.862 7.862 7.361 0.501 RESID 15 (E): HA 3.693 3.693 4.260 -0.567 RESID 15 (E): CA 56.688 56.688 56.327 0.361 RESID 15 (E): CB 32.204 32.204 30.280 1.924 RESID 16 (K): HA 4.678 4.678 4.370 0.308 RESID 16 (K): CA 55.135 55.135 55.807 -0.672 RESID 16 (K): CB 34.049 34.049 32.997 1.052 RESID 17 (G): CA 46.541 46.541 45.058 1.483 RESID 18 (I): N 115.364 115.364 120.205 -4.841 RESID 18 (I): HA 4.079 4.079 4.235 -0.156 RESID 18 (I): C 174.751 174.751 175.315 -0.564 RESID 18 (I): CA 60.333 60.333 59.876 0.457 RESID 18 (I): CB 39.044 39.044 37.740 1.304 RESID 18 (I): H 8.203 8.203 7.714 0.489 RESID 19 (S): N 119.891 119.891 119.884 0.007 RESID 19 (S): HA 4.362 4.362 4.327 0.035 RESID 19 (S): CA 58.476 58.476 59.195 -0.719 RESID 19 (S): CB 63.533 63.533 64.396 -0.863 RESID 19 (S): H 8.253 8.253 8.537 -0.284 RESID 20 (K): N 124.782 124.782 127.506 -2.724 RESID 20 (K): HA 4.137 4.137 4.036 0.101 RESID 20 (K): C 177.889 177.889 177.777 0.112 RESID 20 (K): CA 59.485 59.485 58.757 0.728 RESID 20 (K): CB 32.711 32.711 32.242 0.469 RESID 20 (K): H 8.918 8.918 8.790 0.128 RESID 21 (E): N 117.831 117.831 118.084 -0.253 RESID 21 (E): HA 3.957 3.957 4.081 -0.124 RESID 21 (E): C 178.822 178.822 178.806 0.016 RESID 21 (E): CA 59.529 59.529 59.299 0.230 RESID 21 (E): CB 29.237 29.237 29.111 0.126 RESID 21 (E): H 8.361 8.361 8.638 -0.277 RESID 22 (I): N 118.690 118.690 117.749 0.941 RESID 22 (I): HA 3.884 3.884 3.975 -0.091 RESID 22 (I): C 179.247 179.247 177.772 1.475 RESID 22 (I): CA 63.735 63.735 63.396 0.339 RESID 22 (I): CB 37.415 37.415 38.018 -0.603 RESID 22 (I): H 7.353 7.353 7.404 -0.051 RESID 23 (I): N 120.880 120.880 120.935 -0.055 RESID 23 (I): HA 3.733 3.733 3.706 0.027 RESID 23 (I): C 177.817 177.817 177.851 -0.034 RESID 23 (I): CA 64.172 64.172 63.379 0.793 RESID 23 (I): CB 36.473 36.473 36.860 -0.387 RESID 23 (I): H 7.571 7.571 7.288 0.283 RESID 24 (I): N 121.460 121.460 119.001 2.459 RESID 24 (I): HA 3.486 3.486 3.607 -0.121 RESID 24 (I): C 177.759 177.759 177.762 -0.003 RESID 24 (I): CA 66.641 66.641 66.105 0.536 RESID 24 (I): CB 37.307 37.307 37.311 -0.004 RESID 24 (I): H 8.709 8.709 7.684 1.025 RESID 25 (E): N 119.323 119.323 118.396 0.927 RESID 25 (E): HA 4.177 4.177 3.953 0.224 RESID 25 (E): C 179.348 179.348 178.452 0.896 RESID 25 (E): CA 59.951 59.951 59.145 0.806 RESID 25 (E): CB 29.340 29.340 29.030 0.310 RESID 25 (E): H 8.048 8.048 7.857 0.191 RESID 26 (A): N 122.390 122.390 122.960 -0.570 RESID 26 (A): HA 4.325 4.325 4.112 0.213 RESID 26 (A): C 181.440 181.440 179.671 1.769 RESID 26 (A): CA 54.935 54.935 54.920 0.015 RESID 26 (A): CB 17.834 17.834 18.316 -0.482 RESID 26 (A): H 7.768 7.768 7.778 -0.010 RESID 27 (I): N 122.342 122.342 119.329 3.013 RESID 27 (I): HA 3.575 3.575 3.593 -0.018 RESID 27 (I): C 177.541 177.541 178.106 -0.565 RESID 27 (I): CA 66.536 66.536 65.678 0.858 RESID 27 (I): CB 37.886 37.886 37.597 0.289 RESID 27 (I): H 8.805 8.805 7.657 1.148 RESID 28 (E): N 120.188 120.188 119.364 0.824 RESID 28 (E): HA 3.687 3.687 3.903 -0.216 RESID 28 (E): C 178.707 178.707 178.925 -0.218 RESID 28 (E): CA 61.458 61.458 59.830 1.628 RESID 28 (E): CB 29.624 29.624 29.331 0.293 RESID 28 (E): H 8.882 8.882 7.706 1.176 RESID 29 (A): N 119.293 119.293 121.178 -1.885 RESID 29 (A): HA 4.214 4.214 4.118 0.096 RESID 29 (A): C 181.200 181.200 179.712 1.488 RESID 29 (A): CA 55.435 55.435 54.882 0.554 RESID 29 (A): CB 18.090 18.090 18.124 -0.034 RESID 29 (A): H 8.065 8.065 7.789 0.276 RESID 30 (A): N 121.729 121.729 122.096 -0.367 RESID 30 (A): HA 4.307 4.307 4.150 0.157 RESID 30 (A): C 181.315 181.315 179.606 1.709 RESID 30 (A): CA 54.594 54.594 54.910 -0.316 RESID 30 (A): CB 18.704 18.704 18.337 0.367 RESID 30 (A): H 8.099 8.099 7.693 0.406 RESID 31 (L): N 120.900 120.900 120.531 0.369 RESID 31 (L): HA 4.347 4.347 4.164 0.183 RESID 31 (L): C 179.137 179.137 179.237 -0.100 RESID 31 (L): CA 57.569 57.569 58.035 -0.466 RESID 31 (L): CB 42.353 42.353 41.079 1.274 RESID 31 (L): H 8.863 8.863 8.221 0.642 RESID 32 (I): N 122.410 122.410 119.271 3.139 RESID 32 (I): HA 3.699 3.699 3.692 0.007 RESID 32 (I): C 178.303 178.303 177.842 0.461 RESID 32 (I): CA 66.066 66.066 65.608 0.459 RESID 32 (I): CB 37.882 37.882 37.912 -0.030 RESID 32 (I): H 8.234 8.234 8.266 -0.032 RESID 33 (S): N 114.201 114.201 115.744 -1.543 RESID 33 (S): HA 4.311 4.311 4.154 0.157 RESID 33 (S): C 177.012 177.012 176.571 0.441 RESID 33 (S): CA 61.860 61.860 61.988 -0.128 RESID 33 (S): CB 62.508 62.508 63.132 -0.624 RESID 33 (S): H 7.558 7.558 7.888 -0.330 RESID 34 (A): N 122.893 122.893 124.580 -1.687 RESID 34 (A): HA 4.215 4.215 4.075 0.140 RESID 34 (A): C 180.814 180.814 179.433 1.381 RESID 34 (A): CA 55.283 55.283 55.000 0.283 RESID 34 (A): CB 18.273 18.273 18.167 0.106 RESID 34 (A): H 8.409 8.409 8.039 0.370 RESID 35 (Y): N 120.259 120.259 119.109 1.150 RESID 35 (Y): HA 4.393 4.393 4.281 0.112 RESID 35 (Y): C 177.892 177.892 178.379 -0.487 RESID 35 (Y): CA 63.071 63.071 61.143 1.928 RESID 35 (Y): CB 38.021 38.021 38.744 -0.723 RESID 35 (Y): H 8.975 8.975 8.217 0.758 RESID 36 (K): N 120.942 120.942 120.203 0.739 RESID 36 (K): HA 4.032 4.032 4.054 -0.022 RESID 36 (K): C 177.797 177.797 179.135 -1.338 RESID 36 (K): CA 59.900 59.900 59.288 0.612 RESID 36 (K): CB 32.429 32.429 32.275 0.154 RESID 36 (K): H 8.654 8.654 8.254 0.400 RESID 37 (R): N 115.139 115.139 117.880 -2.741 RESID 37 (R): HA 4.101 4.101 4.081 0.020 RESID 37 (R): C 177.517 177.517 177.898 -0.381 RESID 37 (R): CA 58.276 58.276 58.425 -0.149 RESID 37 (R): CB 31.014 31.014 29.586 1.428 RESID 37 (R): H 8.138 8.138 8.008 0.130 RESID 38 (N): N 112.555 112.555 115.902 -3.347 RESID 38 (N): HA 4.540 4.540 4.351 0.189 RESID 38 (N): C 173.994 173.994 174.783 -0.789 RESID 38 (N): CA 54.722 54.722 54.699 0.023 RESID 38 (N): CB 42.077 42.077 39.378 2.699 RESID 38 (N): H 7.426 7.426 7.534 -0.108 RESID 39 (F): N 116.711 116.711 117.278 -0.567 RESID 39 (F): HA 4.569 4.569 4.694 -0.124 RESID 39 (F): CA 58.913 58.913 56.672 2.241 RESID 39 (F): CB 39.781 39.781 38.855 0.926 RESID 39 (F): H 7.959 7.959 7.562 0.397 RESID 40 (N): HA 4.018 4.018 4.554 -0.536 RESID 40 (N): CA 58.944 58.944 55.150 3.794 RESID 41 (Q): HA 4.298 4.298 4.439 -0.141 RESID 41 (Q): C 175.237 175.237 175.610 -0.373 RESID 41 (Q): CA 57.360 57.360 56.401 0.959 RESID 41 (Q): CB 28.724 28.724 28.049 0.675 RESID 42 (A): N 120.514 120.514 120.946 -0.432 RESID 42 (A): HA 4.622 4.622 4.399 0.223 RESID 42 (A): C 175.922 175.922 176.270 -0.348 RESID 42 (A): CA 51.841 51.841 52.443 -0.602 RESID 42 (A): CB 21.576 21.576 20.180 1.396 RESID 42 (A): H 7.817 7.817 8.111 -0.294 RESID 43 (Q): N 117.594 117.594 116.073 1.521 RESID 43 (Q): HA 4.265 4.265 4.352 -0.087 RESID 43 (Q): C 174.942 174.942 173.432 1.510 RESID 43 (Q): CA 57.047 57.047 55.594 1.453 RESID 43 (Q): CB 30.863 30.863 31.112 -0.249 RESID 43 (Q): H 7.400 7.400 7.469 -0.069 RESID 44 (N): N 120.467 120.467 121.061 -0.594 RESID 44 (N): HA 5.005 5.005 4.714 0.291 RESID 44 (N): C 174.365 174.365 174.551 -0.186 RESID 44 (N): CA 52.381 52.381 52.713 -0.332 RESID 44 (N): CB 38.177 38.177 39.131 -0.954 RESID 44 (N): H 9.123 9.123 8.535 0.588 RESID 45 (V): N 115.479 115.479 116.518 -1.039 RESID 45 (V): HA 5.376 5.376 4.256 1.120 RESID 45 (V): C 174.908 174.908 173.929 0.979 RESID 45 (V): CA 59.022 59.022 62.084 -3.062 RESID 45 (V): CB 35.776 35.776 34.937 0.839 RESID 45 (V): H 7.732 7.732 8.076 -0.344 RESID 46 (R): N 121.146 121.146 126.198 -5.052 RESID 46 (R): HA 4.566 4.566 4.849 -0.283 RESID 46 (R): C 173.790 173.790 174.747 -0.957 RESID 46 (R): CA 54.762 54.762 55.053 -0.291 RESID 46 (R): CB 33.946 33.946 32.523 1.423 RESID 46 (R): H 8.850 8.850 9.097 -0.247 RESID 47 (V): N 122.339 122.339 125.511 -3.172 RESID 47 (V): HA 4.741 4.741 4.327 0.414 RESID 47 (V): C 173.541 173.541 175.606 -2.065 RESID 47 (V): CA 60.893 60.893 62.128 -1.235 RESID 47 (V): CB 33.563 33.563 33.137 0.426 RESID 47 (V): H 8.444 8.444 8.573 -0.129 RESID 48 (D): N 127.701 127.701 126.090 1.611 RESID 48 (D): HA 4.946 4.946 5.112 -0.166 RESID 48 (D): C 173.744 173.744 174.634 -0.890 RESID 48 (D): CA 52.651 52.651 53.343 -0.692 RESID 48 (D): CB 45.225 45.225 43.487 1.738 RESID 48 (D): H 9.068 9.068 8.518 0.550 RESID 49 (L): N 130.945 130.945 125.728 5.217 RESID 49 (L): HA 4.774 4.774 4.813 -0.039 RESID 49 (L): C 174.531 174.531 175.394 -0.863 RESID 49 (L): CA 54.337 54.337 54.145 0.192 RESID 49 (L): CB 43.192 43.192 44.404 -1.212 RESID 49 (L): H 9.369 9.369 8.725 0.644 RESID 50 (N): N 126.268 126.268 124.080 2.188 RESID 50 (N): HA 4.629 4.629 5.026 -0.397 RESID 50 (N): C 176.602 176.602 175.327 1.275 RESID 50 (N): CA 54.048 54.048 52.258 1.790 RESID 50 (N): CB 39.891 39.891 39.303 0.588 RESID 50 (N): H 8.672 8.672 8.971 -0.299 RESID 51 (R): N 125.897 125.897 125.371 0.526 RESID 51 (R): HA 3.789 3.789 4.272 -0.483 RESID 51 (R): C 175.681 175.681 175.977 -0.296 RESID 51 (R): CA 58.162 58.162 58.437 -0.275 RESID 51 (R): CB 29.944 29.944 29.251 0.693 RESID 51 (R): H 8.984 8.984 8.776 0.208 RESID 52 (E): N 116.733 116.733 119.706 -2.973 RESID 52 (E): HA 4.368 4.368 4.205 0.163 RESID 52 (E): C 178.049 178.049 177.042 1.007 RESID 52 (E): CA 58.048 58.048 57.915 0.133 RESID 52 (E): CB 30.716 30.716 29.490 1.226 RESID 52 (E): H 8.541 8.541 8.554 -0.013 RESID 53 (T): N 106.556 106.556 107.495 -0.939 RESID 53 (T): HA 4.424 4.424 4.595 -0.171 RESID 53 (T): C 176.352 176.352 175.284 1.068 RESID 53 (T): CA 61.320 61.320 61.024 0.296 RESID 53 (T): CB 71.220 71.220 69.573 1.647 RESID 53 (T): H 8.085 8.085 7.589 0.496 RESID 54 (G): N 111.843 111.843 110.314 1.529 RESID 54 (G): C 172.690 172.690 174.669 -1.979 RESID 54 (G): CA 45.417 45.417 46.208 -0.791 RESID 54 (G): H 8.330 8.330 7.854 0.476 RESID 55 (S): N 113.844 113.844 114.068 -0.224 RESID 55 (S): HA 4.279 4.279 4.697 -0.418 RESID 55 (S): C 174.127 174.127 173.158 0.969 RESID 55 (S): CA 59.229 59.229 58.215 1.014 RESID 55 (S): CB 63.939 63.939 65.750 -1.811 RESID 55 (S): H 7.653 7.653 7.631 0.022 RESID 56 (I): N 125.286 125.286 120.959 4.327 RESID 56 (I): HA 5.082 5.082 4.594 0.488 RESID 56 (I): C 175.346 175.346 174.722 0.624 RESID 56 (I): CA 59.967 59.967 60.353 -0.387 RESID 56 (I): CB 40.165 40.165 41.513 -1.348 RESID 56 (I): H 8.478 8.478 8.463 0.015 RESID 57 (R): N 126.332 126.332 126.519 -0.187 RESID 57 (R): HA 4.740 4.740 4.546 0.194 RESID 57 (R): C 173.921 173.921 173.517 0.404 RESID 57 (R): CA 54.311 54.311 53.961 0.350 RESID 57 (R): CB 35.805 35.805 33.994 1.811 RESID 57 (R): H 8.590 8.590 8.235 0.355 RESID 58 (V): N 120.987 120.987 122.242 -1.255 RESID 58 (V): HA 4.334 4.334 4.138 0.196 RESID 58 (V): C 174.204 174.204 174.273 -0.069 RESID 58 (V): CA 60.861 60.861 60.612 0.249 RESID 58 (V): CB 33.383 33.383 32.074 1.309 RESID 58 (V): H 8.585 8.585 8.154 0.431 RESID 59 (F): N 124.913 124.913 126.117 -1.204 RESID 59 (F): HA 5.046 5.046 5.367 -0.321 RESID 59 (F): C 174.446 174.446 174.231 0.215 RESID 59 (F): CA 56.695 56.695 55.305 1.390 RESID 59 (F): CB 42.779 42.779 43.227 -0.448 RESID 59 (F): H 8.920 8.920 8.439 0.481 RESID 60 (A): N 124.035 124.035 123.529 0.506 RESID 60 (A): HA 5.102 5.102 4.721 0.381 RESID 60 (A): C 176.017 176.017 176.005 0.012 RESID 60 (A): CA 50.083 50.083 50.696 -0.613 RESID 60 (A): CB 22.400 22.400 21.105 1.295 RESID 60 (A): H 9.457 9.457 8.877 0.580 RESID 61 (R): N 121.530 121.530 124.821 -3.291 RESID 61 (R): HA 4.958 4.958 4.846 0.112 RESID 61 (R): C 176.737 176.737 175.638 1.099 RESID 61 (R): CA 55.375 55.375 55.693 -0.318 RESID 61 (R): CB 31.230 31.230 31.251 -0.021 RESID 61 (R): H 8.447 8.447 8.642 -0.195 RESID 62 (K): N 124.784 124.784 124.429 0.355 RESID 62 (K): HA 4.709 4.709 4.466 0.243 RESID 62 (K): C 173.899 173.899 174.841 -0.942 RESID 62 (K): CA 54.812 54.812 55.181 -0.369 RESID 62 (K): CB 37.147 37.147 36.187 0.960 RESID 62 (K): H 9.137 9.137 8.213 0.924 RESID 63 (D): N 122.552 122.552 125.161 -2.609 RESID 63 (D): HA 4.877 4.877 4.634 0.243 RESID 63 (D): C 175.560 175.560 176.179 -0.619 RESID 63 (D): CA 54.576 54.576 54.508 0.068 RESID 63 (D): CB 42.841 42.841 41.435 1.406 RESID 63 (D): H 8.334 8.334 8.853 -0.519 RESID 64 (V): N 123.109 123.109 127.192 -4.083 RESID 64 (V): HA 4.557 4.557 4.448 0.109 RESID 64 (V): C 177.260 177.260 175.695 1.565 RESID 64 (V): CA 62.268 62.268 63.383 -1.115 RESID 64 (V): CB 30.348 30.348 31.099 -0.751 RESID 64 (V): H 8.693 8.693 7.873 0.820 RESID 65 (V): N 122.320 122.320 121.927 0.393 RESID 65 (V): HA 4.939 4.939 4.579 0.360 RESID 65 (V): C 174.754 174.754 175.033 -0.279 RESID 65 (V): CA 59.173 59.173 59.218 -0.045 RESID 65 (V): CB 36.289 36.289 36.116 0.173 RESID 65 (V): H 8.656 8.656 8.489 0.167 RESID 66 (D): N 119.805 119.805 122.712 -2.907 RESID 66 (D): HA 4.499 4.499 4.329 0.170 RESID 66 (D): C 176.565 176.565 175.979 0.586 RESID 66 (D): CA 57.236 57.236 56.986 0.250 RESID 66 (D): CB 41.662 41.662 41.263 0.399 RESID 66 (D): H 8.628 8.628 8.924 -0.296 RESID 67 (E): N 117.604 117.604 117.384 0.220 RESID 67 (E): HA 4.350 4.350 4.452 -0.102 RESID 67 (E): C 173.736 173.736 175.434 -1.698 RESID 67 (E): CA 55.203 55.203 54.953 0.250 RESID 67 (E): CB 32.240 32.240 32.711 -0.471 RESID 67 (E): H 7.525 7.525 7.856 -0.331 RESID 68 (V): N 125.774 125.774 122.793 2.981 RESID 68 (V): HA 3.578 3.578 3.881 -0.303 RESID 68 (V): C 175.885 175.885 175.259 0.626 RESID 68 (V): CA 63.397 63.397 63.807 -0.410 RESID 68 (V): CB 32.452 32.452 31.050 1.402 RESID 68 (V): H 8.573 8.573 8.419 0.154 RESID 69 (Y): N 129.859 129.859 126.435 3.424 RESID 69 (Y): HA 4.642 4.642 4.600 0.042 RESID 69 (Y): C 176.100 176.100 175.596 0.504 RESID 69 (Y): CA 59.092 59.092 59.135 -0.043 RESID 69 (Y): CB 39.830 39.830 40.562 -0.732 RESID 69 (Y): H 9.801 9.801 8.472 1.329 RESID 70 (D): N 120.204 120.204 120.301 -0.097 RESID 70 (D): HA 4.772 4.772 4.931 -0.159 RESID 70 (D): C 176.622 176.622 176.463 0.159 RESID 70 (D): CA 52.885 52.885 52.931 -0.047 RESID 70 (D): CB 41.878 41.878 41.282 0.596 RESID 70 (D): H 8.348 8.348 7.888 0.460 RESID 71 (Q): N 125.440 125.440 123.017 2.423 RESID 71 (Q): HA 4.315 4.315 4.045 0.270 RESID 71 (Q): C 175.819 175.819 176.853 -1.034 RESID 71 (Q): CA 57.914 57.914 58.386 -0.472 RESID 71 (Q): CB 28.307 28.307 28.365 -0.058 RESID 71 (Q): H 9.097 9.097 8.900 0.197 RESID 72 (R): N 116.306 116.306 115.794 0.512 RESID 72 (R): HA 4.252 4.252 4.192 0.060 RESID 72 (R): C 178.087 178.087 176.079 2.008 RESID 72 (R): CA 58.532 58.532 57.632 0.900 RESID 72 (R): CB 30.143 30.143 30.874 -0.731 RESID 72 (R): H 8.534 8.534 8.214 0.320 RESID 73 (L): N 116.734 116.734 114.922 1.812 RESID 73 (L): HA 4.621 4.621 4.632 -0.011 RESID 73 (L): C 175.946 175.946 175.012 0.934 RESID 73 (L): CA 55.250 55.250 55.096 0.154 RESID 73 (L): CB 46.960 46.960 44.612 2.348 RESID 73 (L): H 7.460 7.460 7.425 0.035 RESID 74 (E): N 118.787 118.787 122.069 -3.282 RESID 74 (E): HA 5.403 5.403 4.567 0.836 RESID 74 (E): C 173.709 173.709 174.559 -0.850 RESID 74 (E): CA 54.914 54.914 55.747 -0.833 RESID 74 (E): CB 35.053 35.053 33.520 1.533 RESID 74 (E): H 7.752 7.752 8.083 -0.331 RESID 75 (I): N 119.803 119.803 122.366 -2.563 RESID 75 (I): HA 4.507 4.507 4.503 0.004 RESID 75 (I): C 172.126 172.126 173.672 -1.546 RESID 75 (I): CA 58.664 58.664 60.665 -2.001 RESID 75 (I): CB 42.560 42.560 42.120 0.441 RESID 75 (I): H 8.975 8.975 8.612 0.363 RESID 76 (S): N 123.236 123.236 123.591 -0.355 RESID 76 (S): HA 4.505 4.505 4.995 -0.490 RESID 76 (S): C 176.145 176.145 175.909 0.236 RESID 76 (S): CA 58.108 58.108 58.252 -0.144 RESID 76 (S): CB 65.000 65.000 64.165 0.835 RESID 76 (S): H 8.810 8.810 8.391 0.419 RESID 77 (I): N 120.629 120.629 127.724 -7.095 RESID 77 (I): HA 3.935 3.935 3.804 0.131 RESID 77 (I): C 175.806 175.806 176.684 -0.878 RESID 77 (I): CA 61.928 61.928 63.923 -1.995 RESID 77 (I): CB 38.031 38.031 38.388 -0.357 RESID 77 (I): H 8.321 8.321 8.150 0.171 RESID 78 (E): N 121.032 121.032 117.387 3.645 RESID 78 (E): HA 4.082 4.082 4.026 0.056 RESID 78 (E): C 179.829 179.829 178.477 1.352 RESID 78 (E): CA 60.180 60.180 58.835 1.345 RESID 78 (E): CB 28.988 28.988 28.941 0.047 RESID 78 (E): H 8.222 8.222 8.305 -0.083 RESID 79 (E): N 120.710 120.710 121.181 -0.471 RESID 79 (E): HA 4.012 4.012 4.096 -0.084 RESID 79 (E): C 180.339 180.339 179.037 1.302 RESID 79 (E): CA 59.332 59.332 58.777 0.555 RESID 79 (E): CB 29.317 29.317 29.542 -0.225 RESID 79 (E): H 7.908 7.908 7.668 0.240 RESID 80 (A): N 122.879 122.879 121.908 0.971 RESID 80 (A): HA 3.966 3.966 4.090 -0.124 RESID 80 (A): C 179.833 179.833 179.925 -0.092 RESID 80 (A): CA 55.881 55.881 55.136 0.745 RESID 80 (A): CB 18.870 18.870 18.115 0.755 RESID 80 (A): H 9.132 9.132 7.993 1.139 RESID 81 (Q): N 115.829 115.829 116.937 -1.108 RESID 81 (Q): HA 4.749 4.749 4.318 0.431 RESID 81 (Q): C 178.126 178.126 178.038 0.088 RESID 81 (Q): CA 57.682 57.682 57.635 0.047 RESID 81 (Q): CB 27.307 27.307 28.781 -1.474 RESID 81 (Q): H 8.709 8.709 7.820 0.889 RESID 82 (G): N 105.531 105.531 106.786 -1.255 RESID 82 (G): C 174.917 174.917 174.987 -0.070 RESID 82 (G): CA 45.915 45.915 46.674 -0.759 RESID 82 (G): H 7.479 7.479 8.006 -0.527 RESID 83 (I): N 122.828 122.828 113.682 9.146 RESID 83 (I): HA 3.970 3.970 4.445 -0.475 RESID 83 (I): C 177.209 177.209 175.538 1.671 RESID 83 (I): CA 64.305 64.305 61.621 2.683 RESID 83 (I): CB 38.452 38.452 40.226 -1.774 RESID 83 (I): H 7.634 7.634 7.547 0.087 RESID 84 (H): N 118.927 118.927 120.115 -1.188 RESID 84 (H): HA 4.713 4.713 4.936 -0.223 RESID 84 (H): CA 55.487 55.487 54.485 1.002 RESID 84 (H): CB 33.506 33.506 32.399 1.107 RESID 84 (H): H 8.155 8.155 8.328 -0.173 RESID 85 (P): HA 4.456 4.456 4.535 -0.079 RESID 85 (P): C 177.357 177.357 177.349 0.008 RESID 85 (P): CA 64.475 64.475 64.107 0.368 RESID 85 (P): CB 32.489 32.489 32.096 0.393 RESID 86 (E): N 116.314 116.314 117.808 -1.494 RESID 86 (E): HA 4.286 4.286 4.123 0.163 RESID 86 (E): C 177.624 177.624 177.395 0.229 RESID 86 (E): CA 56.619 56.619 57.264 -0.645 RESID 86 (E): CB 29.389 29.389 29.695 -0.306 RESID 86 (E): H 8.938 8.938 7.787 1.151 RESID 87 (Y): N 119.773 119.773 120.274 -0.501 RESID 87 (Y): HA 4.744 4.744 4.223 0.521 RESID 87 (Y): C 174.533 174.533 176.403 -1.870 RESID 87 (Y): CA 59.117 59.117 59.270 -0.153 RESID 87 (Y): CB 38.859 38.859 38.777 0.082 RESID 87 (Y): H 7.447 7.447 7.379 0.068 RESID 88 (M): N 118.298 118.298 116.855 1.443 RESID 88 (M): HA 4.770 4.770 4.727 0.043 RESID 88 (M): C 175.638 175.638 173.954 1.684 RESID 88 (M): CA 53.133 53.133 54.650 -1.517 RESID 88 (M): CB 37.102 37.102 35.510 1.592 RESID 88 (M): H 9.023 9.023 8.297 0.726 RESID 89 (V): N 120.157 120.157 124.409 -4.252 RESID 89 (V): HA 3.330 3.330 3.643 -0.313 RESID 89 (V): C 177.432 177.432 176.751 0.681 RESID 89 (V): CA 65.675 65.675 64.813 0.862 RESID 89 (V): CB 31.321 31.321 30.901 0.419 RESID 89 (V): H 8.313 8.313 8.636 -0.323 RESID 90 (G): N 116.935 116.935 115.895 1.040 RESID 90 (G): C 175.196 175.196 174.542 0.654 RESID 90 (G): CA 44.685 44.685 44.505 0.180 RESID 90 (G): H 8.551 8.551 8.969 -0.418 RESID 91 (D): N 121.616 121.616 122.073 -0.457 RESID 91 (D): HA 4.790 4.790 4.847 -0.057 RESID 91 (D): C 174.431 174.431 175.118 -0.687 RESID 91 (D): CA 55.011 55.011 54.523 0.488 RESID 91 (D): CB 42.079 42.079 42.788 -0.709 RESID 91 (D): H 8.073 8.073 8.251 -0.178 RESID 92 (V): N 118.919 118.919 114.248 4.671 RESID 92 (V): HA 4.709 4.709 4.844 -0.135 RESID 92 (V): C 175.602 175.602 174.349 1.253 RESID 92 (V): CA 61.527 61.527 60.272 1.255 RESID 92 (V): CB 34.110 34.110 34.901 -0.791 RESID 92 (V): H 8.216 8.216 8.044 0.172 RESID 93 (V): N 123.922 123.922 124.469 -0.547 RESID 93 (V): HA 4.231 4.231 4.227 0.004 RESID 93 (V): C 174.105 174.105 174.361 -0.256 RESID 93 (V): CA 59.644 59.644 59.368 0.276 RESID 93 (V): CB 34.661 34.661 34.957 -0.296 RESID 93 (V): H 8.812 8.812 7.868 0.944 RESID 94 (E): N 123.605 123.605 128.703 -5.098 RESID 94 (E): HA 5.347 5.347 4.950 0.397 RESID 94 (E): C 175.708 175.708 175.572 0.136 RESID 94 (E): CA 54.979 54.979 55.247 -0.268 RESID 94 (E): CB 31.612 31.612 31.621 -0.009 RESID 94 (E): H 8.312 8.312 8.430 -0.118 RESID 95 (I): N 123.581 123.581 124.124 -0.543 RESID 95 (I): HA 4.601 4.601 4.508 0.093 RESID 95 (I): C 175.081 175.081 175.382 -0.301 RESID 95 (I): CA 58.601 58.601 59.850 -1.249 RESID 95 (I): CB 41.727 41.727 42.191 -0.465 RESID 95 (I): H 9.045 9.045 8.341 0.704 RESID 96 (E): N 128.094 128.094 127.203 0.891 RESID 96 (E): HA 4.098 4.098 4.157 -0.059 RESID 96 (E): C 176.845 176.845 175.851 0.994 RESID 96 (E): CA 57.853 57.853 58.536 -0.683 RESID 96 (E): CB 28.323 28.323 29.571 -1.248 RESID 96 (E): H 9.256 9.256 8.962 0.294 RESID 97 (V): N 118.446 118.446 125.484 -7.038 RESID 97 (V): HA 4.568 4.568 4.231 0.337 RESID 97 (V): C 175.051 175.051 174.947 0.104 RESID 97 (V): CA 59.796 59.796 61.234 -1.438 RESID 97 (V): CB 32.399 32.399 33.105 -0.707 RESID 97 (V): H 8.609 8.609 8.720 -0.111 RESID 98 (T): N 119.118 119.118 118.417 0.701 RESID 98 (T): HA 3.320 3.320 4.005 -0.685 RESID 98 (T): CA 61.628 61.628 59.373 2.255 RESID 98 (T): CB 70.031 70.031 69.447 0.584 RESID 98 (T): H 7.396 7.396 7.419 -0.023 RESID 99 (P): HA 4.458 4.458 4.528 -0.070 RESID 99 (P): CA 62.348 62.348 62.372 -0.024 RESID 99 (P): CB 33.182 33.182 32.661 0.521 RESID 100 (K): HA 4.126 4.126 4.182 -0.056 RESID 100 (K): CA 58.773 58.773 57.704 1.069 RESID 100 (K): CB 32.195 32.195 32.153 0.042 RESID 101 (D): HA 4.924 4.924 4.769 0.155 RESID 101 (D): C 176.884 176.884 176.686 0.198 RESID 101 (D): CA 54.134 54.134 54.063 0.070 RESID 101 (D): CB 40.272 40.272 40.742 -0.470 RESID 102 (F): N 118.703 118.703 121.240 -2.537 RESID 102 (F): HA 4.295 4.295 4.199 0.096 RESID 102 (F): C 176.477 176.477 177.262 -0.785 RESID 102 (F): CA 60.748 60.748 60.273 0.475 RESID 102 (F): CB 39.667 39.667 39.228 0.438 RESID 102 (F): H 7.862 7.862 7.745 0.117 RESID 103 (G): CA 47.430 47.430 47.173 0.257 RESID 104 (R): N 121.819 121.819 121.688 0.131 RESID 104 (R): HA 4.176 4.176 4.191 -0.015 RESID 104 (R): C 178.912 178.912 178.345 0.567 RESID 104 (R): CA 59.235 59.235 58.151 1.084 RESID 104 (R): CB 30.000 30.000 30.341 -0.341 RESID 104 (R): H 7.809 7.809 7.431 0.378 RESID 105 (I): N 120.331 120.331 120.498 -0.167 RESID 105 (I): HA 3.836 3.836 3.612 0.224 RESID 105 (I): C 179.206 179.206 177.660 1.546 RESID 105 (I): CA 63.025 63.025 64.955 -1.930 RESID 105 (I): CB 38.127 38.127 37.644 0.483 RESID 105 (I): H 7.203 7.203 7.470 -0.267 RESID 106 (A): N 124.867 124.867 121.815 3.052 RESID 106 (A): HA 3.665 3.665 3.536 0.129 RESID 106 (A): C 178.590 178.590 179.058 -0.468 RESID 106 (A): CA 54.842 54.842 55.200 -0.358 RESID 106 (A): CB 18.659 18.659 17.801 0.858 RESID 106 (A): H 8.813 8.813 8.138 0.675 RESID 107 (A): N 119.597 119.597 120.736 -1.139 RESID 107 (A): HA 4.014 4.014 3.992 0.022 RESID 107 (A): C 180.214 180.214 179.544 0.670 RESID 107 (A): CA 55.454 55.454 54.775 0.679 RESID 107 (A): CB 18.260 18.260 17.989 0.271 RESID 107 (A): H 8.012 8.012 7.417 0.595 RESID 108 (Q): N 116.896 116.896 118.497 -1.601 RESID 108 (Q): HA 4.054 4.054 3.956 0.098 RESID 108 (Q): C 178.784 178.784 178.534 0.250 RESID 108 (Q): CA 58.705 58.705 59.043 -0.338 RESID 108 (Q): CB 28.647 28.647 28.749 -0.102 RESID 108 (Q): H 7.498 7.498 8.373 -0.875 RESID 109 (T): N 117.495 117.495 114.971 2.524 RESID 109 (T): HA 3.917 3.917 4.317 -0.400 RESID 109 (T): C 175.732 175.732 175.726 0.006 RESID 109 (T): CA 66.989 66.989 65.024 1.965 RESID 109 (T): CB 68.766 68.766 68.750 0.016 RESID 109 (T): H 8.203 8.203 8.033 0.170 RESID 110 (A): N 122.308 122.308 125.092 -2.784 RESID 110 (A): HA 3.854 3.854 4.052 -0.198 RESID 110 (A): C 178.380 178.380 178.887 -0.507 RESID 110 (A): CA 55.903 55.903 54.852 1.051 RESID 110 (A): CB 18.524 18.524 18.300 0.224 RESID 110 (A): H 8.668 8.668 7.390 1.278 RESID 111 (K): N 115.552 115.552 117.756 -2.204 RESID 111 (K): HA 3.923 3.923 3.962 -0.039 RESID 111 (K): C 179.111 179.111 178.881 0.230 RESID 111 (K): CA 59.825 59.825 59.388 0.437 RESID 111 (K): CB 32.251 32.251 31.930 0.321 RESID 111 (K): H 7.642 7.642 8.488 -0.846 RESID 112 (Q): N 120.178 120.178 118.533 1.645 RESID 112 (Q): HA 4.060 4.060 4.140 -0.080 RESID 112 (Q): C 178.355 178.355 178.225 0.130 RESID 112 (Q): CA 59.240 59.240 58.178 1.062 RESID 112 (Q): CB 28.250 28.250 28.597 -0.347 RESID 112 (Q): H 7.798 7.798 7.661 0.137 RESID 113 (V): N 119.799 119.799 120.987 -1.188 RESID 113 (V): HA 3.705 3.705 3.757 -0.052 RESID 113 (V): C 178.303 178.303 177.846 0.457 RESID 113 (V): CA 66.277 66.277 66.561 -0.284 RESID 113 (V): CB 31.954 31.954 31.731 0.223 RESID 113 (V): H 8.105 8.105 7.594 0.511 RESID 114 (V): N 118.265 118.265 116.363 1.902 RESID 114 (V): HA 3.392 3.392 3.625 -0.233 RESID 114 (V): C 177.360 177.360 177.998 -0.638 RESID 114 (V): CA 67.832 67.832 66.893 0.939 RESID 114 (V): CB 31.801 31.801 31.052 0.749 RESID 114 (V): H 8.180 8.180 8.296 -0.116 RESID 115 (T): N 113.460 113.460 114.823 -1.363 RESID 115 (T): HA 3.856 3.856 4.041 -0.185 RESID 115 (T): C 176.529 176.529 176.618 -0.089 RESID 115 (T): CA 66.706 66.706 66.318 0.388 RESID 115 (T): CB 69.008 69.008 68.597 0.411 RESID 115 (T): H 8.143 8.143 7.627 0.516 RESID 116 (Q): N 120.129 120.129 120.898 -0.769 RESID 116 (Q): HA 4.054 4.054 4.114 -0.060 RESID 116 (Q): C 178.100 178.100 178.293 -0.193 RESID 116 (Q): CA 58.950 58.950 59.139 -0.189 RESID 116 (Q): CB 28.244 28.244 28.479 -0.235 RESID 116 (Q): H 7.936 7.936 7.431 0.505 RESID 117 (R): N 117.838 117.838 119.109 -1.271 RESID 117 (R): HA 4.174 4.174 4.074 0.100 RESID 117 (R): C 179.138 179.138 178.869 0.269 RESID 117 (R): CA 57.461 57.461 58.495 -1.034 RESID 117 (R): CB 29.548 29.548 29.572 -0.024 RESID 117 (R): H 8.240 8.240 8.224 0.016 RESID 118 (V): N 120.278 120.278 119.593 0.685 RESID 118 (V): HA 3.709 3.709 3.706 0.003 RESID 118 (V): C 177.597 177.597 177.963 -0.366 RESID 118 (V): CA 66.246 66.246 66.456 -0.210 RESID 118 (V): CB 31.785 31.785 30.811 0.974 RESID 118 (V): H 8.480 8.480 7.508 0.972 RESID 119 (R): N 120.197 120.197 119.631 0.566 RESID 119 (R): HA 4.173 4.173 4.016 0.157 RESID 119 (R): C 178.864 178.864 178.921 -0.057 RESID 119 (R): CA 58.772 58.772 59.737 -0.965 RESID 119 (R): CB 29.873 29.873 29.855 0.017 RESID 119 (R): H 7.899 7.899 7.602 0.297 RESID 120 (E): N 118.768 118.768 119.188 -0.420 RESID 120 (E): HA 4.110 4.110 4.022 0.088 RESID 120 (E): C 177.823 177.823 178.810 -0.987 RESID 120 (E): CA 58.223 58.223 59.376 -1.153 RESID 120 (E): CB 29.854 29.854 29.388 0.466 RESID 120 (E): H 8.084 8.084 8.146 -0.062 RESID 121 (A): N 121.984 121.984 121.855 0.129 RESID 121 (A): HA 4.296 4.296 4.052 0.244 RESID 121 (A): C 178.586 178.586 180.036 -1.450 RESID 121 (A): CA 53.475 53.475 55.143 -1.668 RESID 121 (A): CB 18.856 18.856 18.353 0.503 RESID 121 (A): H 7.810 7.810 8.176 -0.366 RESID 122 (E): N 118.229 118.229 117.158 1.071 RESID 122 (E): HA 4.241 4.241 4.021 0.220 RESID 122 (E): C 176.839 176.839 178.642 -1.803 RESID 122 (E): CA 57.118 57.118 58.459 -1.341 RESID 122 (E): CB 30.018 30.018 29.323 0.695 RESID 122 (E): H 7.938 7.938 7.893 0.045 RESID 123 (R): N 120.601 120.601 119.202 1.399 RESID 123 (R): HA 4.348 4.348 4.244 0.104 RESID 123 (R): C 176.071 176.071 176.444 -0.373 RESID 123 (R): CA 56.510 56.510 56.691 -0.181 RESID 123 (R): CB 30.765 30.765 31.060 -0.295 RESID 123 (R): H 7.977 7.977 8.156 -0.179 N HA C CA CB H RESID 5 (L): 3.652 0.137 0.183 -0.024 0.525 -0.061 RESID 6 (L): -0.543 0.051 1.293 0.329 -0.425 0.231 RESID 7 (D): 2.674 0.076 1.112 0.675 -0.755 0.713 RESID 8 (A): -0.054 0.113 0.859 0.215 -0.526 0.404 RESID 9 (L): -0.889 0.263 0.207 -0.514 -0.378 0.650 RESID 10 (T): 3.158 0.593 -0.079 1.675 -1.552 0.793 RESID 11 (I): 2.778 0.089 0.400 -0.245 0.145 -0.129 RESID 12 (L): 3.140 -0.005 -0.034 0.939 0.777 0.269 RESID 13 (E): -0.354 0.206 1.157 0.862 0.820 0.237 RESID 14 (K): 1.559 0.033 ----- 1.061 0.486 0.501 RESID 15 (E): ----- -0.567 ----- 0.361 1.924 ----- RESID 16 (K): ----- 0.308 ----- -0.672 1.052 ----- RESID 17 (G): ----- ----- ----- 1.483 ----- ----- RESID 18 (I): -4.841 -0.156 -0.564 0.457 1.304 0.489 RESID 19 (S): 0.007 0.035 ----- -0.719 -0.863 -0.284 RESID 20 (K): -2.724 0.101 0.112 0.728 0.469 0.128 RESID 21 (E): -0.253 -0.124 0.016 0.230 0.126 -0.277 RESID 22 (I): 0.941 -0.091 1.475 0.339 -0.603 -0.051 RESID 23 (I): -0.055 0.027 -0.034 0.793 -0.387 0.283 RESID 24 (I): 2.459 -0.121 -0.003 0.536 -0.004 1.025 RESID 25 (E): 0.927 0.224 0.896 0.806 0.310 0.191 RESID 26 (A): -0.570 0.213 1.769 0.015 -0.482 -0.010 RESID 27 (I): 3.013 -0.018 -0.565 0.858 0.289 1.148 RESID 28 (E): 0.824 -0.216 -0.218 1.628 0.293 1.176 RESID 29 (A): -1.885 0.096 1.488 0.554 -0.034 0.276 RESID 30 (A): -0.367 0.157 1.709 -0.316 0.367 0.406 RESID 31 (L): 0.369 0.183 -0.100 -0.466 1.274 0.642 RESID 32 (I): 3.139 0.007 0.461 0.459 -0.030 -0.032 RESID 33 (S): -1.543 0.157 0.441 -0.128 -0.624 -0.330 RESID 34 (A): -1.687 0.140 1.381 0.283 0.106 0.370 RESID 35 (Y): 1.150 0.112 -0.487 1.928 -0.723 0.758 RESID 36 (K): 0.739 -0.022 -1.338 0.612 0.154 0.400 RESID 37 (R): -2.741 0.020 -0.381 -0.149 1.428 0.130 RESID 38 (N): -3.347 0.189 -0.789 0.023 2.699 -0.108 RESID 39 (F): -0.567 -0.124 ----- 2.241 0.926 0.397 RESID 40 (N): ----- -0.536 ----- 3.794 ----- ----- RESID 41 (Q): ----- -0.141 -0.373 0.959 0.675 ----- RESID 42 (A): -0.432 0.223 -0.348 -0.602 1.396 -0.294 RESID 43 (Q): 1.521 -0.087 1.510 1.453 -0.249 -0.069 RESID 44 (N): -0.594 0.291 -0.186 -0.332 -0.954 0.588 RESID 45 (V): -1.039 1.120 0.979 -3.062 0.839 -0.344 RESID 46 (R): -5.052 -0.283 -0.957 -0.291 1.423 -0.247 RESID 47 (V): -3.172 0.414 -2.065 -1.235 0.426 -0.129 RESID 48 (D): 1.611 -0.166 -0.890 -0.692 1.738 0.550 RESID 49 (L): 5.217 -0.039 -0.863 0.192 -1.212 0.644 RESID 50 (N): 2.188 -0.397 1.275 1.790 0.588 -0.299 RESID 51 (R): 0.526 -0.483 -0.296 -0.275 0.693 0.208 RESID 52 (E): -2.973 0.163 1.007 0.133 1.226 -0.013 RESID 53 (T): -0.939 -0.171 1.068 0.296 1.647 0.496 RESID 54 (G): 1.529 ----- -1.979 -0.791 ----- 0.476 RESID 55 (S): -0.224 -0.418 0.969 1.014 -1.811 0.022 RESID 56 (I): 4.327 0.488 0.624 -0.387 -1.348 0.015 RESID 57 (R): -0.187 0.194 0.404 0.350 1.811 0.355 RESID 58 (V): -1.255 0.196 -0.069 0.249 1.309 0.431 RESID 59 (F): -1.204 -0.321 0.215 1.390 -0.448 0.481 RESID 60 (A): 0.506 0.381 0.012 -0.613 1.295 0.580 RESID 61 (R): -3.291 0.112 1.099 -0.318 -0.021 -0.195 RESID 62 (K): 0.355 0.243 -0.942 -0.369 0.960 0.924 RESID 63 (D): -2.609 0.243 -0.619 0.068 1.406 -0.519 RESID 64 (V): -4.083 0.109 1.565 -1.115 -0.751 0.820 RESID 65 (V): 0.393 0.360 -0.279 -0.045 0.173 0.167 RESID 66 (D): -2.907 0.170 0.586 0.250 0.399 -0.296 RESID 67 (E): 0.220 -0.102 -1.698 0.250 -0.471 -0.331 RESID 68 (V): 2.981 -0.303 0.626 -0.410 1.402 0.154 RESID 69 (Y): 3.424 0.042 0.504 -0.043 -0.732 1.329 RESID 70 (D): -0.097 -0.159 0.159 -0.047 0.596 0.460 RESID 71 (Q): 2.423 0.270 -1.034 -0.472 -0.058 0.197 RESID 72 (R): 0.512 0.060 2.008 0.900 -0.731 0.320 RESID 73 (L): 1.812 -0.011 0.934 0.154 2.348 0.035 RESID 74 (E): -3.282 0.836 -0.850 -0.833 1.533 -0.331 RESID 75 (I): -2.563 0.004 -1.546 -2.001 0.441 0.363 RESID 76 (S): -0.355 -0.490 0.236 -0.144 0.835 0.419 RESID 77 (I): -7.095 0.131 -0.878 -1.995 -0.357 0.171 RESID 78 (E): 3.645 0.056 1.352 1.345 0.047 -0.083 RESID 79 (E): -0.471 -0.084 1.302 0.555 -0.225 0.240 RESID 80 (A): 0.971 -0.124 -0.092 0.745 0.755 1.139 RESID 81 (Q): -1.108 0.431 0.088 0.047 -1.474 0.889 RESID 82 (G): -1.255 ----- -0.070 -0.759 ----- -0.527 RESID 83 (I): 9.146 -0.475 1.671 2.683 -1.774 0.087 RESID 84 (H): -1.188 -0.223 ----- 1.002 1.107 -0.173 RESID 85 (P): ----- -0.079 0.008 0.368 0.393 ----- RESID 86 (E): -1.494 0.163 0.229 -0.645 -0.306 1.151 RESID 87 (Y): -0.501 0.521 -1.870 -0.153 0.082 0.068 RESID 88 (M): 1.443 0.043 1.684 -1.517 1.592 0.726 RESID 89 (V): -4.252 -0.313 0.681 0.862 0.419 -0.323 RESID 90 (G): 1.040 ----- 0.654 0.180 ----- -0.418 RESID 91 (D): -0.457 -0.057 -0.687 0.488 -0.709 -0.178 RESID 92 (V): 4.671 -0.135 1.253 1.255 -0.791 0.172 RESID 93 (V): -0.547 0.004 -0.256 0.276 -0.296 0.944 RESID 94 (E): -5.098 0.397 0.136 -0.268 -0.009 -0.118 RESID 95 (I): -0.543 0.093 -0.301 -1.249 -0.465 0.704 RESID 96 (E): 0.891 -0.059 0.994 -0.683 -1.248 0.294 RESID 97 (V): -7.038 0.337 0.104 -1.438 -0.707 -0.111 RESID 98 (T): 0.701 -0.685 ----- 2.255 0.584 -0.023 RESID 99 (P): ----- -0.070 ----- -0.024 0.521 ----- RESID 100 (K): ----- -0.056 ----- 1.069 0.042 ----- RESID 101 (D): ----- 0.155 0.198 0.070 -0.470 ----- RESID 102 (F): -2.537 0.096 -0.785 0.475 0.438 0.117 RESID 103 (G): ----- ----- ----- 0.257 ----- ----- RESID 104 (R): 0.131 -0.015 0.567 1.084 -0.341 0.378 RESID 105 (I): -0.167 0.224 1.546 -1.930 0.483 -0.267 RESID 106 (A): 3.052 0.129 -0.468 -0.358 0.858 0.675 RESID 107 (A): -1.139 0.022 0.670 0.679 0.271 0.595 RESID 108 (Q): -1.601 0.098 0.250 -0.338 -0.102 -0.875 RESID 109 (T): 2.524 -0.400 0.006 1.965 0.016 0.170 RESID 110 (A): -2.784 -0.198 -0.507 1.051 0.224 1.278 RESID 111 (K): -2.204 -0.039 0.230 0.437 0.321 -0.846 RESID 112 (Q): 1.645 -0.080 0.130 1.062 -0.347 0.137 RESID 113 (V): -1.188 -0.052 0.457 -0.284 0.223 0.511 RESID 114 (V): 1.902 -0.233 -0.638 0.939 0.749 -0.116 RESID 115 (T): -1.363 -0.185 -0.089 0.388 0.411 0.516 RESID 116 (Q): -0.769 -0.060 -0.193 -0.189 -0.235 0.505 RESID 117 (R): -1.271 0.100 0.269 -1.034 -0.024 0.016 RESID 118 (V): 0.685 0.003 -0.366 -0.210 0.974 0.972 RESID 119 (R): 0.566 0.157 -0.057 -0.965 0.017 0.297 RESID 120 (E): -0.420 0.088 -0.987 -1.153 0.466 -0.062 RESID 121 (A): 0.129 0.244 -1.450 -1.668 0.503 -0.366 RESID 122 (E): 1.071 0.220 -1.803 -1.341 0.695 0.045 RESID 123 (R): 1.399 0.104 -0.373 -0.181 -0.295 -0.179 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 109 Average Difference: 0.087 +/- 2.489 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 125 Average Difference: -0.056 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 108 Average Difference: -0.139 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 120 Average Difference: -0.165 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 114 Average Difference: -0.232 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 109 Average Difference: -0.233 +/- 0.453 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.071 0.067 RESID 4 (E): C 179.152 179.152 177.878 1.274 RESID 4 (E): CA 59.566 59.566 58.099 1.467 RESID 4 (E): CB 29.407 29.407 29.712 -0.305 RESID 5 (L): N 121.360 121.360 117.292 4.068 RESID 5 (L): HA 4.195 4.195 4.034 0.161 RESID 5 (L): C 178.179 178.179 178.273 -0.094 RESID 5 (L): CA 57.830 57.830 57.601 0.229 RESID 5 (L): CB 41.630 41.630 41.260 0.370 RESID 5 (L): H 7.877 7.877 7.961 -0.084 RESID 6 (L): N 118.058 118.058 120.021 -1.963 RESID 6 (L): HA 3.919 3.919 3.836 0.083 RESID 6 (L): C 180.274 180.274 179.149 1.125 RESID 6 (L): CA 58.221 58.221 57.742 0.479 RESID 6 (L): CB 40.684 40.684 41.177 -0.493 RESID 6 (L): H 7.685 7.685 7.446 0.239 RESID 7 (D): N 120.662 120.662 117.602 3.060 RESID 7 (D): HA 4.416 4.416 4.388 0.028 RESID 7 (D): C 178.738 178.738 177.909 0.829 RESID 7 (D): CA 57.519 57.519 56.892 0.627 RESID 7 (D): CB 40.167 40.167 40.805 -0.638 RESID 7 (D): H 8.427 8.427 7.809 0.618 RESID 8 (A): N 122.612 122.612 123.075 -0.463 RESID 8 (A): HA 4.146 4.146 3.924 0.222 RESID 8 (A): C 180.787 180.787 179.445 1.342 RESID 8 (A): CA 55.165 55.165 55.340 -0.175 RESID 8 (A): CB 17.711 17.711 18.648 -0.937 RESID 8 (A): H 7.847 7.847 7.674 0.173 RESID 9 (L): N 116.977 116.977 117.730 -0.753 RESID 9 (L): HA 4.115 4.115 3.840 0.275 RESID 9 (L): C 179.510 179.510 179.331 0.179 RESID 9 (L): CA 57.468 57.468 58.094 -0.626 RESID 9 (L): CB 41.203 41.203 41.603 -0.400 RESID 9 (L): H 8.256 8.256 7.974 0.282 RESID 10 (T): N 118.764 118.764 115.838 2.926 RESID 10 (T): HA 4.487 4.487 3.840 0.647 RESID 10 (T): C 176.567 176.567 176.794 -0.227 RESID 10 (T): CA 68.768 68.768 66.751 2.017 RESID 10 (T): CB 66.961 66.961 68.657 -1.696 RESID 10 (T): H 8.218 8.218 7.336 0.882 RESID 11 (I): N 122.555 122.555 120.077 2.478 RESID 11 (I): HA 3.779 3.779 3.744 0.035 RESID 11 (I): C 177.793 177.793 178.117 -0.324 RESID 11 (I): CA 64.695 64.695 64.913 -0.218 RESID 11 (I): CB 37.856 37.856 37.722 0.134 RESID 11 (I): H 7.632 7.632 7.794 -0.162 RESID 12 (L): N 120.469 120.469 117.827 2.642 RESID 12 (L): HA 4.065 4.065 4.104 -0.039 RESID 12 (L): C 179.139 179.139 178.896 0.243 RESID 12 (L): CA 57.944 57.944 56.941 1.003 RESID 12 (L): CB 42.170 42.170 41.199 0.971 RESID 12 (L): H 7.951 7.951 7.759 0.192 RESID 13 (E): N 119.669 119.669 118.793 0.876 RESID 13 (E): HA 4.183 4.183 4.013 0.170 RESID 13 (E): C 179.007 179.007 177.259 1.748 RESID 13 (E): CA 59.703 59.703 58.723 0.980 RESID 13 (E): CB 30.110 30.110 29.349 0.761 RESID 13 (E): H 8.003 8.003 7.818 0.185 RESID 14 (K): N 118.935 118.935 117.306 1.629 RESID 14 (K): HA 4.124 4.124 4.105 0.019 RESID 14 (K): CA 58.847 58.847 57.512 1.335 RESID 14 (K): CB 33.053 33.053 32.597 0.456 RESID 14 (K): H 7.862 7.862 7.357 0.505 RESID 15 (E): HA 3.693 3.693 4.277 -0.584 RESID 15 (E): CA 56.688 56.688 56.693 -0.005 RESID 15 (E): CB 32.204 32.204 30.194 2.010 RESID 16 (K): HA 4.678 4.678 4.322 0.356 RESID 16 (K): CA 55.135 55.135 55.744 -0.609 RESID 16 (K): CB 34.049 34.049 32.456 1.593 RESID 17 (G): CA 46.541 46.541 45.269 1.272 RESID 18 (I): N 115.364 115.364 119.790 -4.426 RESID 18 (I): HA 4.079 4.079 4.256 -0.177 RESID 18 (I): C 174.751 174.751 175.355 -0.604 RESID 18 (I): CA 60.333 60.333 59.537 0.796 RESID 18 (I): CB 39.044 39.044 37.589 1.455 RESID 18 (I): H 8.203 8.203 7.876 0.327 RESID 19 (S): N 119.891 119.891 119.189 0.702 RESID 19 (S): HA 4.362 4.362 4.354 0.008 RESID 19 (S): CA 58.476 58.476 59.142 -0.666 RESID 19 (S): CB 63.533 63.533 64.364 -0.831 RESID 19 (S): H 8.253 8.253 8.433 -0.180 RESID 20 (K): N 124.782 124.782 126.329 -1.547 RESID 20 (K): HA 4.137 4.137 4.057 0.080 RESID 20 (K): C 177.889 177.889 177.771 0.118 RESID 20 (K): CA 59.485 59.485 58.803 0.681 RESID 20 (K): CB 32.711 32.711 32.180 0.531 RESID 20 (K): H 8.918 8.918 8.761 0.157 RESID 21 (E): N 117.831 117.831 118.640 -0.809 RESID 21 (E): HA 3.957 3.957 4.049 -0.092 RESID 21 (E): C 178.822 178.822 178.498 0.324 RESID 21 (E): CA 59.529 59.529 58.878 0.651 RESID 21 (E): CB 29.237 29.237 28.885 0.352 RESID 21 (E): H 8.361 8.361 8.703 -0.342 RESID 22 (I): N 118.690 118.690 119.682 -0.992 RESID 22 (I): HA 3.884 3.884 3.910 -0.026 RESID 22 (I): C 179.247 179.247 177.735 1.512 RESID 22 (I): CA 63.735 63.735 64.089 -0.354 RESID 22 (I): CB 37.415 37.415 38.083 -0.668 RESID 22 (I): H 7.353 7.353 7.377 -0.024 RESID 23 (I): N 120.880 120.880 120.338 0.542 RESID 23 (I): HA 3.733 3.733 3.723 0.010 RESID 23 (I): C 177.817 177.817 177.843 -0.026 RESID 23 (I): CA 64.172 64.172 63.172 1.000 RESID 23 (I): CB 36.473 36.473 36.675 -0.202 RESID 23 (I): H 7.571 7.571 7.133 0.438 RESID 24 (I): N 121.460 121.460 118.916 2.544 RESID 24 (I): HA 3.486 3.486 3.606 -0.120 RESID 24 (I): C 177.759 177.759 177.698 0.061 RESID 24 (I): CA 66.641 66.641 66.130 0.511 RESID 24 (I): CB 37.307 37.307 37.316 -0.008 RESID 24 (I): H 8.709 8.709 7.749 0.960 RESID 25 (E): N 119.323 119.323 119.194 0.129 RESID 25 (E): HA 4.177 4.177 4.360 -0.183 RESID 25 (E): C 179.348 179.348 178.831 0.517 RESID 25 (E): CA 59.951 59.951 58.851 1.100 RESID 25 (E): CB 29.340 29.340 29.235 0.105 RESID 25 (E): H 8.048 8.048 7.723 0.325 RESID 26 (A): N 122.390 122.390 122.931 -0.541 RESID 26 (A): HA 4.325 4.325 4.122 0.203 RESID 26 (A): C 181.440 181.440 179.685 1.755 RESID 26 (A): CA 54.935 54.935 54.919 0.016 RESID 26 (A): CB 17.834 17.834 18.375 -0.541 RESID 26 (A): H 7.768 7.768 7.820 -0.052 RESID 27 (I): N 122.342 122.342 119.791 2.551 RESID 27 (I): HA 3.575 3.575 3.602 -0.027 RESID 27 (I): C 177.541 177.541 178.086 -0.545 RESID 27 (I): CA 66.536 66.536 65.727 0.809 RESID 27 (I): CB 37.886 37.886 37.745 0.142 RESID 27 (I): H 8.805 8.805 7.691 1.114 RESID 28 (E): N 120.188 120.188 119.433 0.755 RESID 28 (E): HA 3.687 3.687 3.913 -0.226 RESID 28 (E): C 178.707 178.707 179.106 -0.399 RESID 28 (E): CA 61.458 61.458 59.954 1.504 RESID 28 (E): CB 29.624 29.624 29.251 0.373 RESID 28 (E): H 8.882 8.882 8.000 0.882 RESID 29 (A): N 119.293 119.293 121.014 -1.721 RESID 29 (A): HA 4.214 4.214 4.249 -0.035 RESID 29 (A): C 181.200 181.200 179.512 1.688 RESID 29 (A): CA 55.435 55.435 54.651 0.784 RESID 29 (A): CB 18.090 18.090 18.188 -0.098 RESID 29 (A): H 8.065 8.065 7.794 0.271 RESID 30 (A): N 121.729 121.729 122.794 -1.065 RESID 30 (A): HA 4.307 4.307 4.167 0.140 RESID 30 (A): C 181.315 181.315 179.582 1.733 RESID 30 (A): CA 54.594 54.594 54.952 -0.358 RESID 30 (A): CB 18.704 18.704 18.349 0.355 RESID 30 (A): H 8.099 8.099 7.848 0.251 RESID 31 (L): N 120.900 120.900 120.120 0.780 RESID 31 (L): HA 4.347 4.347 4.151 0.196 RESID 31 (L): C 179.137 179.137 179.242 -0.105 RESID 31 (L): CA 57.569 57.569 58.117 -0.548 RESID 31 (L): CB 42.353 42.353 41.075 1.278 RESID 31 (L): H 8.863 8.863 8.540 0.323 RESID 32 (I): N 122.410 122.410 119.072 3.338 RESID 32 (I): HA 3.699 3.699 3.705 -0.006 RESID 32 (I): C 178.303 178.303 177.862 0.441 RESID 32 (I): CA 66.066 66.066 65.350 0.716 RESID 32 (I): CB 37.882 37.882 37.945 -0.063 RESID 32 (I): H 8.234 8.234 7.864 0.370 RESID 33 (S): N 114.201 114.201 115.704 -1.503 RESID 33 (S): HA 4.311 4.311 4.140 0.171 RESID 33 (S): C 177.012 177.012 176.592 0.420 RESID 33 (S): CA 61.860 61.860 62.042 -0.182 RESID 33 (S): CB 62.508 62.508 63.183 -0.675 RESID 33 (S): H 7.558 7.558 7.857 -0.299 RESID 34 (A): N 122.893 122.893 124.013 -1.120 RESID 34 (A): HA 4.215 4.215 4.104 0.111 RESID 34 (A): C 180.814 180.814 179.833 0.981 RESID 34 (A): CA 55.283 55.283 54.936 0.347 RESID 34 (A): CB 18.273 18.273 18.265 0.008 RESID 34 (A): H 8.409 8.409 8.072 0.337 RESID 35 (Y): N 120.259 120.259 119.415 0.844 RESID 35 (Y): HA 4.393 4.393 4.418 -0.025 RESID 35 (Y): C 177.892 177.892 177.119 0.773 RESID 35 (Y): CA 63.071 63.071 60.532 2.539 RESID 35 (Y): CB 38.021 38.021 38.924 -0.903 RESID 35 (Y): H 8.975 8.975 8.148 0.827 RESID 36 (K): N 120.942 120.942 119.838 1.104 RESID 36 (K): HA 4.032 4.032 4.081 -0.049 RESID 36 (K): C 177.797 177.797 178.048 -0.251 RESID 36 (K): CA 59.900 59.900 59.072 0.829 RESID 36 (K): CB 32.429 32.429 32.247 0.182 RESID 36 (K): H 8.654 8.654 8.011 0.643 RESID 37 (R): N 115.139 115.139 116.048 -0.909 RESID 37 (R): HA 4.101 4.101 4.111 -0.010 RESID 37 (R): C 177.517 177.517 178.164 -0.647 RESID 37 (R): CA 58.276 58.276 58.347 -0.071 RESID 37 (R): CB 31.014 31.014 29.983 1.031 RESID 37 (R): H 8.138 8.138 7.717 0.421 RESID 38 (N): N 112.555 112.555 116.942 -4.387 RESID 38 (N): HA 4.540 4.540 4.338 0.202 RESID 38 (N): C 173.994 173.994 175.375 -1.381 RESID 38 (N): CA 54.722 54.722 55.278 -0.556 RESID 38 (N): CB 42.077 42.077 39.005 3.072 RESID 38 (N): H 7.426 7.426 7.591 -0.165 RESID 39 (F): N 116.711 116.711 116.899 -0.188 RESID 39 (F): HA 4.569 4.569 4.791 -0.222 RESID 39 (F): CA 58.913 58.913 56.264 2.649 RESID 39 (F): CB 39.781 39.781 38.374 1.407 RESID 39 (F): H 7.959 7.959 7.498 0.461 RESID 40 (N): HA 4.018 4.018 4.528 -0.510 RESID 40 (N): CA 58.944 58.944 55.625 3.319 RESID 41 (Q): HA 4.298 4.298 4.488 -0.190 RESID 41 (Q): C 175.237 175.237 175.635 -0.398 RESID 41 (Q): CA 57.360 57.360 56.422 0.938 RESID 41 (Q): CB 28.724 28.724 28.163 0.561 RESID 42 (A): N 120.514 120.514 121.446 -0.932 RESID 42 (A): HA 4.622 4.622 4.463 0.159 RESID 42 (A): C 175.922 175.922 177.038 -1.116 RESID 42 (A): CA 51.841 51.841 52.238 -0.397 RESID 42 (A): CB 21.576 21.576 19.993 1.583 RESID 42 (A): H 7.817 7.817 8.102 -0.285 RESID 43 (Q): N 117.594 117.594 114.708 2.886 RESID 43 (Q): HA 4.265 4.265 4.574 -0.309 RESID 43 (Q): C 174.942 174.942 173.859 1.083 RESID 43 (Q): CA 57.047 57.047 55.400 1.647 RESID 43 (Q): CB 30.863 30.863 31.424 -0.561 RESID 43 (Q): H 7.400 7.400 7.581 -0.181 RESID 44 (N): N 120.467 120.467 119.405 1.062 RESID 44 (N): HA 5.005 5.005 4.883 0.122 RESID 44 (N): C 174.365 174.365 173.971 0.394 RESID 44 (N): CA 52.381 52.381 53.265 -0.884 RESID 44 (N): CB 38.177 38.177 39.649 -1.472 RESID 44 (N): H 9.123 9.123 8.674 0.449 RESID 45 (V): N 115.479 115.479 119.260 -3.781 RESID 45 (V): HA 5.376 5.376 4.349 1.027 RESID 45 (V): C 174.908 174.908 174.002 0.906 RESID 45 (V): CA 59.022 59.022 61.005 -1.983 RESID 45 (V): CB 35.776 35.776 35.354 0.422 RESID 45 (V): H 7.732 7.732 8.282 -0.550 RESID 46 (R): N 121.146 121.146 125.410 -4.264 RESID 46 (R): HA 4.566 4.566 4.798 -0.232 RESID 46 (R): C 173.790 173.790 174.434 -0.644 RESID 46 (R): CA 54.762 54.762 53.926 0.836 RESID 46 (R): CB 33.946 33.946 31.512 2.434 RESID 46 (R): H 8.850 8.850 9.168 -0.318 RESID 47 (V): N 122.339 122.339 125.333 -2.994 RESID 47 (V): HA 4.741 4.741 4.320 0.421 RESID 47 (V): C 173.541 173.541 175.482 -1.941 RESID 47 (V): CA 60.893 60.893 62.224 -1.331 RESID 47 (V): CB 33.563 33.563 32.956 0.606 RESID 47 (V): H 8.444 8.444 8.589 -0.145 RESID 48 (D): N 127.701 127.701 127.908 -0.207 RESID 48 (D): HA 4.946 4.946 4.960 -0.014 RESID 48 (D): C 173.744 173.744 174.087 -0.343 RESID 48 (D): CA 52.651 52.651 52.899 -0.248 RESID 48 (D): CB 45.225 45.225 43.497 1.728 RESID 48 (D): H 9.068 9.068 8.696 0.372 RESID 49 (L): N 130.945 130.945 126.315 4.630 RESID 49 (L): HA 4.774 4.774 4.635 0.139 RESID 49 (L): C 174.531 174.531 175.756 -1.225 RESID 49 (L): CA 54.337 54.337 54.336 0.001 RESID 49 (L): CB 43.192 43.192 44.196 -1.004 RESID 49 (L): H 9.369 9.369 8.615 0.754 RESID 50 (N): N 126.268 126.268 122.883 3.385 RESID 50 (N): HA 4.629 4.629 5.053 -0.424 RESID 50 (N): C 176.602 176.602 175.198 1.404 RESID 50 (N): CA 54.048 54.048 52.719 1.329 RESID 50 (N): CB 39.891 39.891 39.992 -0.101 RESID 50 (N): H 8.672 8.672 8.709 -0.037 RESID 51 (R): N 125.897 125.897 124.831 1.066 RESID 51 (R): HA 3.789 3.789 4.065 -0.276 RESID 51 (R): C 175.681 175.681 176.394 -0.713 RESID 51 (R): CA 58.162 58.162 58.466 -0.304 RESID 51 (R): CB 29.944 29.944 29.922 0.022 RESID 51 (R): H 8.984 8.984 8.785 0.199 RESID 52 (E): N 116.733 116.733 117.934 -1.201 RESID 52 (E): HA 4.368 4.368 4.173 0.195 RESID 52 (E): C 178.049 178.049 177.474 0.575 RESID 52 (E): CA 58.048 58.048 58.201 -0.153 RESID 52 (E): CB 30.716 30.716 29.052 1.664 RESID 52 (E): H 8.541 8.541 8.163 0.378 RESID 53 (T): N 106.556 106.556 112.530 -5.974 RESID 53 (T): HA 4.424 4.424 4.481 -0.057 RESID 53 (T): C 176.352 176.352 174.874 1.478 RESID 53 (T): CA 61.320 61.320 61.481 -0.161 RESID 53 (T): CB 71.220 71.220 69.740 1.480 RESID 53 (T): H 8.085 8.085 7.525 0.560 RESID 54 (G): N 111.843 111.843 110.336 1.507 RESID 54 (G): C 172.690 172.690 173.860 -1.170 RESID 54 (G): CA 45.417 45.417 46.317 -0.900 RESID 54 (G): H 8.330 8.330 7.740 0.590 RESID 55 (S): N 113.844 113.844 113.609 0.235 RESID 55 (S): HA 4.279 4.279 4.629 -0.350 RESID 55 (S): C 174.127 174.127 172.982 1.145 RESID 55 (S): CA 59.229 59.229 57.513 1.716 RESID 55 (S): CB 63.939 63.939 64.960 -1.021 RESID 55 (S): H 7.653 7.653 7.532 0.121 RESID 56 (I): N 125.286 125.286 119.694 5.592 RESID 56 (I): HA 5.082 5.082 4.680 0.402 RESID 56 (I): C 175.346 175.346 174.325 1.021 RESID 56 (I): CA 59.967 59.967 60.467 -0.500 RESID 56 (I): CB 40.165 40.165 42.251 -2.086 RESID 56 (I): H 8.478 8.478 8.476 0.002 RESID 57 (R): N 126.332 126.332 127.244 -0.912 RESID 57 (R): HA 4.740 4.740 4.554 0.186 RESID 57 (R): C 173.921 173.921 173.489 0.432 RESID 57 (R): CA 54.311 54.311 53.513 0.798 RESID 57 (R): CB 35.805 35.805 33.311 2.494 RESID 57 (R): H 8.590 8.590 8.480 0.110 RESID 58 (V): N 120.987 120.987 123.532 -2.545 RESID 58 (V): HA 4.334 4.334 4.050 0.284 RESID 58 (V): C 174.204 174.204 174.226 -0.022 RESID 58 (V): CA 60.861 60.861 60.871 -0.010 RESID 58 (V): CB 33.383 33.383 31.445 1.938 RESID 58 (V): H 8.585 8.585 8.246 0.339 RESID 59 (F): N 124.913 124.913 126.442 -1.529 RESID 59 (F): HA 5.046 5.046 5.338 -0.292 RESID 59 (F): C 174.446 174.446 174.352 0.094 RESID 59 (F): CA 56.695 56.695 55.323 1.372 RESID 59 (F): CB 42.779 42.779 43.167 -0.388 RESID 59 (F): H 8.920 8.920 8.395 0.525 RESID 60 (A): N 124.035 124.035 123.834 0.201 RESID 60 (A): HA 5.102 5.102 4.939 0.163 RESID 60 (A): C 176.017 176.017 176.652 -0.635 RESID 60 (A): CA 50.083 50.083 50.662 -0.579 RESID 60 (A): CB 22.400 22.400 20.314 2.086 RESID 60 (A): H 9.457 9.457 8.691 0.766 RESID 61 (R): N 121.530 121.530 125.464 -3.934 RESID 61 (R): HA 4.958 4.958 4.908 0.050 RESID 61 (R): C 176.737 176.737 175.740 0.997 RESID 61 (R): CA 55.375 55.375 55.877 -0.502 RESID 61 (R): CB 31.230 31.230 31.113 0.117 RESID 61 (R): H 8.447 8.447 8.704 -0.257 RESID 62 (K): N 124.784 124.784 126.395 -1.611 RESID 62 (K): HA 4.709 4.709 4.498 0.211 RESID 62 (K): C 173.899 173.899 175.130 -1.231 RESID 62 (K): CA 54.812 54.812 54.856 -0.044 RESID 62 (K): CB 37.147 37.147 35.481 1.665 RESID 62 (K): H 9.137 9.137 7.885 1.252 RESID 63 (D): N 122.552 122.552 124.198 -1.646 RESID 63 (D): HA 4.877 4.877 4.478 0.399 RESID 63 (D): C 175.560 175.560 175.445 0.115 RESID 63 (D): CA 54.576 54.576 55.391 -0.814 RESID 63 (D): CB 42.841 42.841 41.913 0.928 RESID 63 (D): H 8.334 8.334 8.557 -0.223 RESID 64 (V): N 123.109 123.109 124.602 -1.493 RESID 64 (V): HA 4.557 4.557 5.024 -0.467 RESID 64 (V): C 177.260 177.260 174.838 2.422 RESID 64 (V): CA 62.268 62.268 61.217 1.051 RESID 64 (V): CB 30.348 30.348 31.603 -1.255 RESID 64 (V): H 8.693 8.693 7.918 0.775 RESID 65 (V): N 122.320 122.320 123.560 -1.240 RESID 65 (V): HA 4.939 4.939 4.618 0.321 RESID 65 (V): C 174.754 174.754 174.668 0.086 RESID 65 (V): CA 59.173 59.173 59.520 -0.347 RESID 65 (V): CB 36.289 36.289 35.236 1.053 RESID 65 (V): H 8.656 8.656 8.473 0.183 RESID 66 (D): N 119.805 119.805 120.348 -0.543 RESID 66 (D): HA 4.499 4.499 4.525 -0.026 RESID 66 (D): C 176.565 176.565 175.800 0.765 RESID 66 (D): CA 57.236 57.236 55.970 1.266 RESID 66 (D): CB 41.662 41.662 41.351 0.311 RESID 66 (D): H 8.628 8.628 8.618 0.010 RESID 67 (E): N 117.604 117.604 119.279 -1.675 RESID 67 (E): HA 4.350 4.350 4.451 -0.101 RESID 67 (E): C 173.736 173.736 174.684 -0.948 RESID 67 (E): CA 55.203 55.203 55.078 0.125 RESID 67 (E): CB 32.240 32.240 30.561 1.679 RESID 67 (E): H 7.525 7.525 8.123 -0.598 RESID 68 (V): N 125.774 125.774 125.083 0.691 RESID 68 (V): HA 3.578 3.578 4.028 -0.450 RESID 68 (V): C 175.885 175.885 175.726 0.159 RESID 68 (V): CA 63.397 63.397 63.308 0.089 RESID 68 (V): CB 32.452 32.452 31.537 0.915 RESID 68 (V): H 8.573 8.573 8.537 0.036 RESID 69 (Y): N 129.859 129.859 124.997 4.862 RESID 69 (Y): HA 4.642 4.642 4.534 0.108 RESID 69 (Y): C 176.100 176.100 176.108 -0.008 RESID 69 (Y): CA 59.092 59.092 59.227 -0.135 RESID 69 (Y): CB 39.830 39.830 40.149 -0.319 RESID 69 (Y): H 9.801 9.801 8.119 1.682 RESID 70 (D): N 120.204 120.204 119.871 0.333 RESID 70 (D): HA 4.772 4.772 4.859 -0.087 RESID 70 (D): C 176.622 176.622 176.559 0.063 RESID 70 (D): CA 52.885 52.885 53.223 -0.338 RESID 70 (D): CB 41.878 41.878 40.224 1.654 RESID 70 (D): H 8.348 8.348 8.038 0.310 RESID 71 (Q): N 125.440 125.440 123.693 1.747 RESID 71 (Q): HA 4.315 4.315 3.967 0.348 RESID 71 (Q): C 175.819 175.819 176.804 -0.985 RESID 71 (Q): CA 57.914 57.914 58.840 -0.926 RESID 71 (Q): CB 28.307 28.307 28.826 -0.519 RESID 71 (Q): H 9.097 9.097 8.547 0.550 RESID 72 (R): N 116.306 116.306 116.339 -0.033 RESID 72 (R): HA 4.252 4.252 4.176 0.076 RESID 72 (R): C 178.087 178.087 175.646 2.441 RESID 72 (R): CA 58.532 58.532 57.081 1.451 RESID 72 (R): CB 30.143 30.143 30.091 0.052 RESID 72 (R): H 8.534 8.534 8.484 0.050 RESID 73 (L): N 116.734 116.734 112.192 4.542 RESID 73 (L): HA 4.621 4.621 4.579 0.042 RESID 73 (L): C 175.946 175.946 174.901 1.045 RESID 73 (L): CA 55.250 55.250 55.694 -0.444 RESID 73 (L): CB 46.960 46.960 44.718 2.242 RESID 73 (L): H 7.460 7.460 7.657 -0.197 RESID 74 (E): N 118.787 118.787 122.978 -4.191 RESID 74 (E): HA 5.403 5.403 4.762 0.641 RESID 74 (E): C 173.709 173.709 174.249 -0.540 RESID 74 (E): CA 54.914 54.914 55.897 -0.983 RESID 74 (E): CB 35.053 35.053 33.471 1.582 RESID 74 (E): H 7.752 7.752 8.167 -0.415 RESID 75 (I): N 119.803 119.803 123.200 -3.397 RESID 75 (I): HA 4.507 4.507 4.517 -0.010 RESID 75 (I): C 172.126 172.126 174.009 -1.883 RESID 75 (I): CA 58.664 58.664 59.693 -1.029 RESID 75 (I): CB 42.560 42.560 41.845 0.715 RESID 75 (I): H 8.975 8.975 9.218 -0.243 RESID 76 (S): N 123.236 123.236 123.731 -0.495 RESID 76 (S): HA 4.505 4.505 4.514 -0.009 RESID 76 (S): C 176.145 176.145 175.908 0.237 RESID 76 (S): CA 58.108 58.108 59.080 -0.972 RESID 76 (S): CB 65.000 65.000 63.799 1.201 RESID 76 (S): H 8.810 8.810 8.726 0.084 RESID 77 (I): N 120.629 120.629 127.730 -7.101 RESID 77 (I): HA 3.935 3.935 3.799 0.136 RESID 77 (I): C 175.806 175.806 176.796 -0.990 RESID 77 (I): CA 61.928 61.928 63.998 -2.070 RESID 77 (I): CB 38.031 38.031 38.392 -0.361 RESID 77 (I): H 8.321 8.321 8.143 0.178 RESID 78 (E): N 121.032 121.032 117.632 3.400 RESID 78 (E): HA 4.082 4.082 4.175 -0.093 RESID 78 (E): C 179.829 179.829 178.415 1.414 RESID 78 (E): CA 60.180 60.180 59.068 1.112 RESID 78 (E): CB 28.988 28.988 28.820 0.168 RESID 78 (E): H 8.222 8.222 8.330 -0.108 RESID 79 (E): N 120.710 120.710 121.255 -0.545 RESID 79 (E): HA 4.012 4.012 4.101 -0.089 RESID 79 (E): C 180.339 180.339 178.809 1.530 RESID 79 (E): CA 59.332 59.332 58.855 0.477 RESID 79 (E): CB 29.317 29.317 29.217 0.100 RESID 79 (E): H 7.908 7.908 7.436 0.472 RESID 80 (A): N 122.879 122.879 121.820 1.059 RESID 80 (A): HA 3.966 3.966 4.141 -0.175 RESID 80 (A): C 179.833 179.833 179.852 -0.019 RESID 80 (A): CA 55.881 55.881 54.990 0.891 RESID 80 (A): CB 18.870 18.870 18.183 0.687 RESID 80 (A): H 9.132 9.132 7.926 1.206 RESID 81 (Q): N 115.829 115.829 117.280 -1.451 RESID 81 (Q): HA 4.749 4.749 4.311 0.438 RESID 81 (Q): C 178.126 178.126 177.960 0.166 RESID 81 (Q): CA 57.682 57.682 57.814 -0.132 RESID 81 (Q): CB 27.307 27.307 28.713 -1.406 RESID 81 (Q): H 8.709 8.709 7.804 0.905 RESID 82 (G): N 105.531 105.531 106.790 -1.259 RESID 82 (G): C 174.917 174.917 175.187 -0.270 RESID 82 (G): CA 45.915 45.915 46.637 -0.722 RESID 82 (G): H 7.479 7.479 7.763 -0.284 RESID 83 (I): N 122.828 122.828 114.324 8.504 RESID 83 (I): HA 3.970 3.970 4.373 -0.403 RESID 83 (I): C 177.209 177.209 175.727 1.482 RESID 83 (I): CA 64.305 64.305 61.882 2.423 RESID 83 (I): CB 38.452 38.452 39.846 -1.394 RESID 83 (I): H 7.634 7.634 7.579 0.055 RESID 84 (H): N 118.927 118.927 119.975 -1.048 RESID 84 (H): HA 4.713 4.713 4.940 -0.227 RESID 84 (H): CA 55.487 55.487 54.366 1.121 RESID 84 (H): CB 33.506 33.506 32.336 1.170 RESID 84 (H): H 8.155 8.155 8.319 -0.164 RESID 85 (P): HA 4.456 4.456 4.508 -0.052 RESID 85 (P): C 177.357 177.357 177.283 0.074 RESID 85 (P): CA 64.475 64.475 64.050 0.424 RESID 85 (P): CB 32.489 32.489 32.070 0.419 RESID 86 (E): N 116.314 116.314 116.863 -0.549 RESID 86 (E): HA 4.286 4.286 4.159 0.127 RESID 86 (E): C 177.624 177.624 177.167 0.457 RESID 86 (E): CA 56.619 56.619 56.825 -0.206 RESID 86 (E): CB 29.389 29.389 29.428 -0.039 RESID 86 (E): H 8.938 8.938 7.868 1.070 RESID 87 (Y): N 119.773 119.773 120.151 -0.378 RESID 87 (Y): HA 4.744 4.744 4.211 0.533 RESID 87 (Y): C 174.533 174.533 176.142 -1.609 RESID 87 (Y): CA 59.117 59.117 59.369 -0.252 RESID 87 (Y): CB 38.859 38.859 38.708 0.151 RESID 87 (Y): H 7.447 7.447 7.386 0.061 RESID 88 (M): N 118.298 118.298 117.259 1.039 RESID 88 (M): HA 4.770 4.770 4.720 0.050 RESID 88 (M): C 175.638 175.638 173.842 1.796 RESID 88 (M): CA 53.133 53.133 54.640 -1.507 RESID 88 (M): CB 37.102 37.102 35.319 1.783 RESID 88 (M): H 9.023 9.023 8.411 0.612 RESID 89 (V): N 120.157 120.157 124.081 -3.924 RESID 89 (V): HA 3.330 3.330 3.924 -0.594 RESID 89 (V): C 177.432 177.432 177.221 0.211 RESID 89 (V): CA 65.675 65.675 64.833 0.842 RESID 89 (V): CB 31.321 31.321 30.650 0.671 RESID 89 (V): H 8.313 8.313 8.560 -0.247 RESID 90 (G): N 116.935 116.935 116.611 0.324 RESID 90 (G): C 175.196 175.196 174.319 0.877 RESID 90 (G): CA 44.685 44.685 44.825 -0.140 RESID 90 (G): H 8.551 8.551 9.150 -0.599 RESID 91 (D): N 121.616 121.616 121.868 -0.252 RESID 91 (D): HA 4.790 4.790 4.946 -0.156 RESID 91 (D): C 174.431 174.431 174.985 -0.554 RESID 91 (D): CA 55.011 55.011 53.971 1.040 RESID 91 (D): CB 42.079 42.079 42.727 -0.648 RESID 91 (D): H 8.073 8.073 7.893 0.180 RESID 92 (V): N 118.919 118.919 113.541 5.378 RESID 92 (V): HA 4.709 4.709 4.755 -0.046 RESID 92 (V): C 175.602 175.602 174.288 1.314 RESID 92 (V): CA 61.527 61.527 60.153 1.374 RESID 92 (V): CB 34.110 34.110 35.173 -1.063 RESID 92 (V): H 8.216 8.216 8.017 0.199 RESID 93 (V): N 123.922 123.922 121.963 1.959 RESID 93 (V): HA 4.231 4.231 4.275 -0.044 RESID 93 (V): C 174.105 174.105 174.196 -0.091 RESID 93 (V): CA 59.644 59.644 59.694 -0.050 RESID 93 (V): CB 34.661 34.661 35.774 -1.113 RESID 93 (V): H 8.812 8.812 7.908 0.904 RESID 94 (E): N 123.605 123.605 127.859 -4.254 RESID 94 (E): HA 5.347 5.347 4.990 0.357 RESID 94 (E): C 175.708 175.708 175.487 0.221 RESID 94 (E): CA 54.979 54.979 55.191 -0.212 RESID 94 (E): CB 31.612 31.612 31.559 0.053 RESID 94 (E): H 8.312 8.312 8.495 -0.183 RESID 95 (I): N 123.581 123.581 123.986 -0.405 RESID 95 (I): HA 4.601 4.601 4.497 0.104 RESID 95 (I): C 175.081 175.081 175.826 -0.745 RESID 95 (I): CA 58.601 58.601 59.408 -0.807 RESID 95 (I): CB 41.727 41.727 41.391 0.336 RESID 95 (I): H 9.045 9.045 7.974 1.071 RESID 96 (E): N 128.094 128.094 128.341 -0.247 RESID 96 (E): HA 4.098 4.098 4.163 -0.065 RESID 96 (E): C 176.845 176.845 175.543 1.302 RESID 96 (E): CA 57.853 57.853 57.997 -0.144 RESID 96 (E): CB 28.323 28.323 28.961 -0.638 RESID 96 (E): H 9.256 9.256 8.947 0.309 RESID 97 (V): N 118.446 118.446 123.675 -5.229 RESID 97 (V): HA 4.568 4.568 4.209 0.359 RESID 97 (V): C 175.051 175.051 175.008 0.043 RESID 97 (V): CA 59.796 59.796 60.899 -1.103 RESID 97 (V): CB 32.399 32.399 33.045 -0.646 RESID 97 (V): H 8.609 8.609 8.862 -0.253 RESID 98 (T): N 119.118 119.118 117.763 1.355 RESID 98 (T): HA 3.320 3.320 3.902 -0.582 RESID 98 (T): CA 61.628 61.628 59.419 2.209 RESID 98 (T): CB 70.031 70.031 69.219 0.812 RESID 98 (T): H 7.396 7.396 7.460 -0.064 RESID 99 (P): HA 4.458 4.458 4.652 -0.194 RESID 99 (P): CA 62.348 62.348 62.664 -0.316 RESID 99 (P): CB 33.182 33.182 32.620 0.562 RESID 100 (K): HA 4.126 4.126 4.191 -0.065 RESID 100 (K): CA 58.773 58.773 57.947 0.826 RESID 100 (K): CB 32.195 32.195 32.388 -0.193 RESID 101 (D): HA 4.924 4.924 4.832 0.092 RESID 101 (D): C 176.884 176.884 176.562 0.322 RESID 101 (D): CA 54.134 54.134 53.720 0.414 RESID 101 (D): CB 40.272 40.272 40.569 -0.297 RESID 102 (F): N 118.703 118.703 121.540 -2.837 RESID 102 (F): HA 4.295 4.295 4.182 0.113 RESID 102 (F): C 176.477 176.477 177.007 -0.530 RESID 102 (F): CA 60.748 60.748 60.295 0.452 RESID 102 (F): CB 39.667 39.667 39.137 0.530 RESID 102 (F): H 7.862 7.862 7.717 0.145 RESID 103 (G): CA 47.430 47.430 47.258 0.172 RESID 104 (R): N 121.819 121.819 120.640 1.179 RESID 104 (R): HA 4.176 4.176 4.152 0.024 RESID 104 (R): C 178.912 178.912 178.548 0.364 RESID 104 (R): CA 59.235 59.235 58.452 0.784 RESID 104 (R): CB 30.000 30.000 30.480 -0.480 RESID 104 (R): H 7.809 7.809 7.459 0.350 RESID 105 (I): N 120.331 120.331 120.694 -0.363 RESID 105 (I): HA 3.836 3.836 3.589 0.247 RESID 105 (I): C 179.206 179.206 177.307 1.899 RESID 105 (I): CA 63.025 63.025 65.066 -2.041 RESID 105 (I): CB 38.127 38.127 37.423 0.703 RESID 105 (I): H 7.203 7.203 7.390 -0.187 RESID 106 (A): N 124.867 124.867 122.350 2.517 RESID 106 (A): HA 3.665 3.665 3.539 0.126 RESID 106 (A): C 178.590 178.590 178.925 -0.335 RESID 106 (A): CA 54.842 54.842 55.181 -0.339 RESID 106 (A): CB 18.659 18.659 17.779 0.881 RESID 106 (A): H 8.813 8.813 8.227 0.586 RESID 107 (A): N 119.597 119.597 119.597 0.000 RESID 107 (A): HA 4.014 4.014 4.004 0.010 RESID 107 (A): C 180.214 180.214 179.802 0.412 RESID 107 (A): CA 55.454 55.454 54.567 0.887 RESID 107 (A): CB 18.260 18.260 18.151 0.109 RESID 107 (A): H 8.012 8.012 7.821 0.191 RESID 108 (Q): N 116.896 116.896 118.943 -2.047 RESID 108 (Q): HA 4.054 4.054 4.110 -0.056 RESID 108 (Q): C 178.784 178.784 178.548 0.236 RESID 108 (Q): CA 58.705 58.705 58.397 0.308 RESID 108 (Q): CB 28.647 28.647 28.375 0.272 RESID 108 (Q): H 7.498 7.498 8.043 -0.545 RESID 109 (T): N 117.495 117.495 116.549 0.946 RESID 109 (T): HA 3.917 3.917 4.115 -0.198 RESID 109 (T): C 175.732 175.732 176.146 -0.414 RESID 109 (T): CA 66.989 66.989 66.048 0.941 RESID 109 (T): CB 68.766 68.766 68.581 0.185 RESID 109 (T): H 8.203 8.203 8.480 -0.277 RESID 110 (A): N 122.308 122.308 124.970 -2.662 RESID 110 (A): HA 3.854 3.854 4.020 -0.166 RESID 110 (A): C 178.380 178.380 178.688 -0.308 RESID 110 (A): CA 55.903 55.903 55.074 0.829 RESID 110 (A): CB 18.524 18.524 18.272 0.252 RESID 110 (A): H 8.668 8.668 8.266 0.402 RESID 111 (K): N 115.552 115.552 118.413 -2.861 RESID 111 (K): HA 3.923 3.923 3.962 -0.039 RESID 111 (K): C 179.111 179.111 178.883 0.228 RESID 111 (K): CA 59.825 59.825 59.205 0.620 RESID 111 (K): CB 32.251 32.251 31.635 0.616 RESID 111 (K): H 7.642 7.642 8.358 -0.716 RESID 112 (Q): N 120.178 120.178 118.292 1.886 RESID 112 (Q): HA 4.060 4.060 4.139 -0.079 RESID 112 (Q): C 178.355 178.355 178.222 0.133 RESID 112 (Q): CA 59.240 59.240 58.194 1.046 RESID 112 (Q): CB 28.250 28.250 28.583 -0.333 RESID 112 (Q): H 7.798 7.798 7.655 0.143 RESID 113 (V): N 119.799 119.799 121.031 -1.232 RESID 113 (V): HA 3.705 3.705 3.799 -0.094 RESID 113 (V): C 178.303 178.303 177.981 0.322 RESID 113 (V): CA 66.277 66.277 66.441 -0.164 RESID 113 (V): CB 31.954 31.954 31.648 0.306 RESID 113 (V): H 8.105 8.105 7.610 0.495 RESID 114 (V): N 118.265 118.265 117.162 1.103 RESID 114 (V): HA 3.392 3.392 3.727 -0.335 RESID 114 (V): C 177.360 177.360 178.385 -1.025 RESID 114 (V): CA 67.832 67.832 66.814 1.018 RESID 114 (V): CB 31.801 31.801 30.323 1.478 RESID 114 (V): H 8.180 8.180 8.576 -0.396 RESID 115 (T): N 113.460 113.460 114.932 -1.472 RESID 115 (T): HA 3.856 3.856 4.074 -0.218 RESID 115 (T): C 176.529 176.529 176.719 -0.190 RESID 115 (T): CA 66.706 66.706 66.355 0.351 RESID 115 (T): CB 69.008 69.008 68.493 0.515 RESID 115 (T): H 8.143 8.143 7.696 0.447 RESID 116 (Q): N 120.129 120.129 121.038 -0.909 RESID 116 (Q): HA 4.054 4.054 3.992 0.062 RESID 116 (Q): C 178.100 178.100 178.173 -0.073 RESID 116 (Q): CA 58.950 58.950 59.714 -0.764 RESID 116 (Q): CB 28.244 28.244 28.532 -0.288 RESID 116 (Q): H 7.936 7.936 7.448 0.488 RESID 117 (R): N 117.838 117.838 119.216 -1.378 RESID 117 (R): HA 4.174 4.174 4.062 0.112 RESID 117 (R): C 179.138 179.138 178.892 0.246 RESID 117 (R): CA 57.461 57.461 58.511 -1.050 RESID 117 (R): CB 29.548 29.548 29.285 0.263 RESID 117 (R): H 8.240 8.240 8.163 0.077 RESID 118 (V): N 120.278 120.278 118.995 1.283 RESID 118 (V): HA 3.709 3.709 3.689 0.020 RESID 118 (V): C 177.597 177.597 177.480 0.117 RESID 118 (V): CA 66.246 66.246 66.444 -0.198 RESID 118 (V): CB 31.785 31.785 30.957 0.828 RESID 118 (V): H 8.480 8.480 7.485 0.995 RESID 119 (R): N 120.197 120.197 118.418 1.779 RESID 119 (R): HA 4.173 4.173 4.102 0.071 RESID 119 (R): C 178.864 178.864 178.601 0.263 RESID 119 (R): CA 58.772 58.772 58.956 -0.184 RESID 119 (R): CB 29.873 29.873 29.461 0.412 RESID 119 (R): H 7.899 7.899 7.536 0.363 RESID 120 (E): N 118.768 118.768 120.118 -1.350 RESID 120 (E): HA 4.110 4.110 4.125 -0.015 RESID 120 (E): C 177.823 177.823 178.761 -0.938 RESID 120 (E): CA 58.223 58.223 58.825 -0.603 RESID 120 (E): CB 29.854 29.854 29.305 0.549 RESID 120 (E): H 8.084 8.084 8.634 -0.550 RESID 121 (A): N 121.984 121.984 120.816 1.168 RESID 121 (A): HA 4.296 4.296 4.184 0.112 RESID 121 (A): C 178.586 178.586 179.855 -1.269 RESID 121 (A): CA 53.475 53.475 54.578 -1.103 RESID 121 (A): CB 18.856 18.856 18.348 0.508 RESID 121 (A): H 7.810 7.810 8.105 -0.295 RESID 122 (E): N 118.229 118.229 118.347 -0.118 RESID 122 (E): HA 4.241 4.241 4.180 0.061 RESID 122 (E): C 176.839 176.839 178.658 -1.819 RESID 122 (E): CA 57.118 57.118 57.864 -0.746 RESID 122 (E): CB 30.018 30.018 29.555 0.463 RESID 122 (E): H 7.938 7.938 7.683 0.255 RESID 123 (R): N 120.601 120.601 118.770 1.831 RESID 123 (R): HA 4.348 4.348 4.149 0.199 RESID 123 (R): C 176.071 176.071 177.191 -1.120 RESID 123 (R): CA 56.510 56.510 57.635 -1.125 RESID 123 (R): CB 30.765 30.765 30.398 0.367 RESID 123 (R): H 7.977 7.977 7.681 0.296 N HA C CA CB H RESID 5 (L): 4.068 0.161 -0.094 0.229 0.370 -0.084 RESID 6 (L): -1.963 0.083 1.125 0.479 -0.493 0.239 RESID 7 (D): 3.060 0.028 0.829 0.627 -0.638 0.618 RESID 8 (A): -0.463 0.222 1.342 -0.175 -0.937 0.173 RESID 9 (L): -0.753 0.275 0.179 -0.626 -0.400 0.282 RESID 10 (T): 2.926 0.647 -0.227 2.017 -1.696 0.882 RESID 11 (I): 2.478 0.035 -0.324 -0.218 0.134 -0.162 RESID 12 (L): 2.642 -0.039 0.243 1.003 0.971 0.192 RESID 13 (E): 0.876 0.170 1.748 0.980 0.761 0.185 RESID 14 (K): 1.629 0.019 ----- 1.335 0.456 0.505 RESID 15 (E): ----- -0.584 ----- -0.005 2.010 ----- RESID 16 (K): ----- 0.356 ----- -0.609 1.593 ----- RESID 17 (G): ----- ----- ----- 1.272 ----- ----- RESID 18 (I): -4.426 -0.177 -0.604 0.796 1.455 0.327 RESID 19 (S): 0.702 0.008 ----- -0.666 -0.831 -0.180 RESID 20 (K): -1.547 0.080 0.118 0.681 0.531 0.157 RESID 21 (E): -0.809 -0.092 0.324 0.651 0.352 -0.342 RESID 22 (I): -0.992 -0.026 1.512 -0.354 -0.668 -0.024 RESID 23 (I): 0.542 0.010 -0.026 1.000 -0.202 0.438 RESID 24 (I): 2.544 -0.120 0.061 0.511 -0.008 0.960 RESID 25 (E): 0.129 -0.183 0.517 1.100 0.105 0.325 RESID 26 (A): -0.541 0.203 1.755 0.016 -0.541 -0.052 RESID 27 (I): 2.551 -0.027 -0.545 0.809 0.142 1.114 RESID 28 (E): 0.755 -0.226 -0.399 1.504 0.373 0.882 RESID 29 (A): -1.721 -0.035 1.688 0.784 -0.098 0.271 RESID 30 (A): -1.065 0.140 1.733 -0.358 0.355 0.251 RESID 31 (L): 0.780 0.196 -0.105 -0.548 1.278 0.323 RESID 32 (I): 3.338 -0.006 0.441 0.716 -0.063 0.370 RESID 33 (S): -1.503 0.171 0.420 -0.182 -0.675 -0.299 RESID 34 (A): -1.120 0.111 0.981 0.347 0.008 0.337 RESID 35 (Y): 0.844 -0.025 0.773 2.539 -0.903 0.827 RESID 36 (K): 1.104 -0.049 -0.251 0.829 0.182 0.643 RESID 37 (R): -0.909 -0.010 -0.647 -0.071 1.031 0.421 RESID 38 (N): -4.387 0.202 -1.381 -0.556 3.072 -0.165 RESID 39 (F): -0.188 -0.222 ----- 2.649 1.407 0.461 RESID 40 (N): ----- -0.510 ----- 3.319 ----- ----- RESID 41 (Q): ----- -0.190 -0.398 0.938 0.561 ----- RESID 42 (A): -0.932 0.159 -1.116 -0.397 1.583 -0.285 RESID 43 (Q): 2.886 -0.309 1.083 1.647 -0.561 -0.181 RESID 44 (N): 1.062 0.122 0.394 -0.884 -1.472 0.449 RESID 45 (V): -3.781 1.027 0.906 -1.983 0.422 -0.550 RESID 46 (R): -4.264 -0.232 -0.644 0.836 2.434 -0.318 RESID 47 (V): -2.994 0.421 -1.941 -1.331 0.606 -0.145 RESID 48 (D): -0.207 -0.014 -0.343 -0.248 1.728 0.372 RESID 49 (L): 4.630 0.139 -1.225 0.001 -1.004 0.754 RESID 50 (N): 3.385 -0.424 1.404 1.329 -0.101 -0.037 RESID 51 (R): 1.066 -0.276 -0.713 -0.304 0.022 0.199 RESID 52 (E): -1.201 0.195 0.575 -0.153 1.664 0.378 RESID 53 (T): -5.974 -0.057 1.478 -0.161 1.480 0.560 RESID 54 (G): 1.507 ----- -1.170 -0.900 ----- 0.590 RESID 55 (S): 0.235 -0.350 1.145 1.716 -1.021 0.121 RESID 56 (I): 5.592 0.402 1.021 -0.500 -2.086 0.002 RESID 57 (R): -0.912 0.186 0.432 0.798 2.494 0.110 RESID 58 (V): -2.545 0.284 -0.022 -0.010 1.938 0.339 RESID 59 (F): -1.529 -0.292 0.094 1.372 -0.388 0.525 RESID 60 (A): 0.201 0.163 -0.635 -0.579 2.086 0.766 RESID 61 (R): -3.934 0.050 0.997 -0.502 0.117 -0.257 RESID 62 (K): -1.611 0.211 -1.231 -0.044 1.665 1.252 RESID 63 (D): -1.646 0.399 0.115 -0.814 0.928 -0.223 RESID 64 (V): -1.493 -0.467 2.422 1.051 -1.255 0.775 RESID 65 (V): -1.240 0.321 0.086 -0.347 1.053 0.183 RESID 66 (D): -0.543 -0.026 0.765 1.266 0.311 0.010 RESID 67 (E): -1.675 -0.101 -0.948 0.125 1.679 -0.598 RESID 68 (V): 0.691 -0.450 0.159 0.089 0.915 0.036 RESID 69 (Y): 4.862 0.108 -0.008 -0.135 -0.319 1.682 RESID 70 (D): 0.333 -0.087 0.063 -0.338 1.654 0.310 RESID 71 (Q): 1.747 0.348 -0.985 -0.926 -0.519 0.550 RESID 72 (R): -0.033 0.076 2.441 1.451 0.052 0.050 RESID 73 (L): 4.542 0.042 1.045 -0.444 2.242 -0.197 RESID 74 (E): -4.191 0.641 -0.540 -0.983 1.582 -0.415 RESID 75 (I): -3.397 -0.010 -1.883 -1.029 0.715 -0.243 RESID 76 (S): -0.495 -0.009 0.237 -0.972 1.201 0.084 RESID 77 (I): -7.101 0.136 -0.990 -2.070 -0.361 0.178 RESID 78 (E): 3.400 -0.093 1.414 1.112 0.168 -0.108 RESID 79 (E): -0.545 -0.089 1.530 0.477 0.100 0.472 RESID 80 (A): 1.059 -0.175 -0.019 0.891 0.687 1.206 RESID 81 (Q): -1.451 0.438 0.166 -0.132 -1.406 0.905 RESID 82 (G): -1.259 ----- -0.270 -0.722 ----- -0.284 RESID 83 (I): 8.504 -0.403 1.482 2.423 -1.394 0.055 RESID 84 (H): -1.048 -0.227 ----- 1.121 1.170 -0.164 RESID 85 (P): ----- -0.052 0.074 0.424 0.419 ----- RESID 86 (E): -0.549 0.127 0.457 -0.206 -0.039 1.070 RESID 87 (Y): -0.378 0.533 -1.609 -0.252 0.151 0.061 RESID 88 (M): 1.039 0.050 1.796 -1.507 1.783 0.612 RESID 89 (V): -3.924 -0.594 0.211 0.842 0.671 -0.247 RESID 90 (G): 0.324 ----- 0.877 -0.140 ----- -0.599 RESID 91 (D): -0.252 -0.156 -0.554 1.040 -0.648 0.180 RESID 92 (V): 5.378 -0.046 1.314 1.374 -1.063 0.199 RESID 93 (V): 1.959 -0.044 -0.091 -0.050 -1.113 0.904 RESID 94 (E): -4.254 0.357 0.221 -0.212 0.053 -0.183 RESID 95 (I): -0.405 0.104 -0.745 -0.807 0.336 1.071 RESID 96 (E): -0.247 -0.065 1.302 -0.144 -0.638 0.309 RESID 97 (V): -5.229 0.359 0.043 -1.103 -0.646 -0.253 RESID 98 (T): 1.355 -0.582 ----- 2.209 0.812 -0.064 RESID 99 (P): ----- -0.194 ----- -0.316 0.562 ----- RESID 100 (K): ----- -0.065 ----- 0.826 -0.193 ----- RESID 101 (D): ----- 0.092 0.322 0.414 -0.297 ----- RESID 102 (F): -2.837 0.113 -0.530 0.452 0.530 0.145 RESID 103 (G): ----- ----- ----- 0.172 ----- ----- RESID 104 (R): 1.179 0.024 0.364 0.784 -0.480 0.350 RESID 105 (I): -0.363 0.247 1.899 -2.041 0.703 -0.187 RESID 106 (A): 2.517 0.126 -0.335 -0.339 0.881 0.586 RESID 107 (A): 0.000 0.010 0.412 0.887 0.109 0.191 RESID 108 (Q): -2.047 -0.056 0.236 0.308 0.272 -0.545 RESID 109 (T): 0.946 -0.198 -0.414 0.941 0.185 -0.277 RESID 110 (A): -2.662 -0.166 -0.308 0.829 0.252 0.402 RESID 111 (K): -2.861 -0.039 0.228 0.620 0.616 -0.716 RESID 112 (Q): 1.886 -0.079 0.133 1.046 -0.333 0.143 RESID 113 (V): -1.232 -0.094 0.322 -0.164 0.306 0.495 RESID 114 (V): 1.103 -0.335 -1.025 1.018 1.478 -0.396 RESID 115 (T): -1.472 -0.218 -0.190 0.351 0.515 0.447 RESID 116 (Q): -0.909 0.062 -0.073 -0.764 -0.288 0.488 RESID 117 (R): -1.378 0.112 0.246 -1.050 0.263 0.077 RESID 118 (V): 1.283 0.020 0.117 -0.198 0.828 0.995 RESID 119 (R): 1.779 0.071 0.263 -0.184 0.412 0.363 RESID 120 (E): -1.350 -0.015 -0.938 -0.603 0.549 -0.550 RESID 121 (A): 1.168 0.112 -1.269 -1.103 0.508 -0.295 RESID 122 (E): -0.118 0.061 -1.819 -0.746 0.463 0.255 RESID 123 (R): 1.831 0.199 -1.120 -1.125 0.367 0.296 DATA CS_STAT_INFO N RMS: 2.540 ppm Count: 109 Average Difference: 0.096 +/- 2.550 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 125 Average Difference: -0.040 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 108 Average Difference: -0.173 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 120 Average Difference: -0.221 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 114 Average Difference: -0.331 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 109 Average Difference: -0.221 +/- 0.456 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 3.956 0.182 RESID 4 (E): C 179.152 179.152 177.899 1.253 RESID 4 (E): CA 59.566 59.566 59.259 0.307 RESID 4 (E): CB 29.407 29.407 29.573 -0.166 RESID 5 (L): N 121.360 121.360 115.722 5.638 RESID 5 (L): HA 4.195 4.195 4.077 0.118 RESID 5 (L): C 178.179 178.179 178.453 -0.274 RESID 5 (L): CA 57.830 57.830 57.438 0.392 RESID 5 (L): CB 41.630 41.630 41.336 0.294 RESID 5 (L): H 7.877 7.877 7.816 0.061 RESID 6 (L): N 118.058 118.058 118.374 -0.316 RESID 6 (L): HA 3.919 3.919 3.942 -0.023 RESID 6 (L): C 180.274 180.274 179.109 1.165 RESID 6 (L): CA 58.221 58.221 57.748 0.473 RESID 6 (L): CB 40.684 40.684 41.259 -0.575 RESID 6 (L): H 7.685 7.685 8.039 -0.354 RESID 7 (D): N 120.662 120.662 118.759 1.903 RESID 7 (D): HA 4.416 4.416 4.389 0.027 RESID 7 (D): C 178.738 178.738 177.807 0.931 RESID 7 (D): CA 57.519 57.519 56.738 0.781 RESID 7 (D): CB 40.167 40.167 41.131 -0.964 RESID 7 (D): H 8.427 8.427 7.629 0.798 RESID 8 (A): N 122.612 122.612 123.651 -1.039 RESID 8 (A): HA 4.146 4.146 3.974 0.172 RESID 8 (A): C 180.787 180.787 179.631 1.156 RESID 8 (A): CA 55.165 55.165 55.309 -0.144 RESID 8 (A): CB 17.711 17.711 18.456 -0.744 RESID 8 (A): H 7.847 7.847 7.775 0.072 RESID 9 (L): N 116.977 116.977 117.305 -0.328 RESID 9 (L): HA 4.115 4.115 3.873 0.242 RESID 9 (L): C 179.510 179.510 179.396 0.114 RESID 9 (L): CA 57.468 57.468 57.927 -0.459 RESID 9 (L): CB 41.203 41.203 41.627 -0.423 RESID 9 (L): H 8.256 8.256 7.589 0.667 RESID 10 (T): N 118.764 118.764 115.754 3.010 RESID 10 (T): HA 4.487 4.487 3.933 0.554 RESID 10 (T): C 176.567 176.567 177.236 -0.669 RESID 10 (T): CA 68.768 68.768 66.495 2.273 RESID 10 (T): CB 66.961 66.961 68.697 -1.736 RESID 10 (T): H 8.218 8.218 7.281 0.937 RESID 11 (I): N 122.555 122.555 121.613 0.942 RESID 11 (I): HA 3.779 3.779 3.735 0.044 RESID 11 (I): C 177.793 177.793 177.903 -0.110 RESID 11 (I): CA 64.695 64.695 65.199 -0.504 RESID 11 (I): CB 37.856 37.856 37.659 0.197 RESID 11 (I): H 7.632 7.632 7.958 -0.326 RESID 12 (L): N 120.469 120.469 117.963 2.506 RESID 12 (L): HA 4.065 4.065 4.042 0.023 RESID 12 (L): C 179.139 179.139 179.004 0.135 RESID 12 (L): CA 57.944 57.944 57.224 0.720 RESID 12 (L): CB 42.170 42.170 40.894 1.276 RESID 12 (L): H 7.951 7.951 7.367 0.584 RESID 13 (E): N 119.669 119.669 119.351 0.318 RESID 13 (E): HA 4.183 4.183 3.999 0.184 RESID 13 (E): C 179.007 179.007 177.461 1.546 RESID 13 (E): CA 59.703 59.703 58.691 1.012 RESID 13 (E): CB 30.110 30.110 29.182 0.928 RESID 13 (E): H 8.003 8.003 7.981 0.022 RESID 14 (K): N 118.935 118.935 117.444 1.491 RESID 14 (K): HA 4.124 4.124 4.041 0.083 RESID 14 (K): CA 58.847 58.847 57.677 1.170 RESID 14 (K): CB 33.053 33.053 32.666 0.388 RESID 14 (K): H 7.862 7.862 7.330 0.532 RESID 15 (E): HA 3.693 3.693 4.331 -0.638 RESID 15 (E): CA 56.688 56.688 55.979 0.709 RESID 15 (E): CB 32.204 32.204 30.982 1.222 RESID 16 (K): HA 4.678 4.678 4.264 0.414 RESID 16 (K): CA 55.135 55.135 56.756 -1.621 RESID 16 (K): CB 34.049 34.049 33.062 0.987 RESID 17 (G): CA 46.541 46.541 45.666 0.875 RESID 18 (I): N 115.364 115.364 118.978 -3.614 RESID 18 (I): HA 4.079 4.079 4.378 -0.299 RESID 18 (I): C 174.751 174.751 175.619 -0.868 RESID 18 (I): CA 60.333 60.333 59.372 0.961 RESID 18 (I): CB 39.044 39.044 39.603 -0.559 RESID 18 (I): H 8.203 8.203 7.929 0.274 RESID 19 (S): N 119.891 119.891 119.130 0.761 RESID 19 (S): HA 4.362 4.362 4.771 -0.409 RESID 19 (S): CA 58.476 58.476 57.423 1.053 RESID 19 (S): CB 63.533 63.533 63.777 -0.244 RESID 19 (S): H 8.253 8.253 8.528 -0.275 RESID 20 (K): N 124.782 124.782 125.978 -1.196 RESID 20 (K): HA 4.137 4.137 4.144 -0.007 RESID 20 (K): C 177.889 177.889 177.511 0.378 RESID 20 (K): CA 59.485 59.485 58.635 0.850 RESID 20 (K): CB 32.711 32.711 32.363 0.348 RESID 20 (K): H 8.918 8.918 8.886 0.032 RESID 21 (E): N 117.831 117.831 118.298 -0.467 RESID 21 (E): HA 3.957 3.957 4.053 -0.096 RESID 21 (E): C 178.822 178.822 178.801 0.021 RESID 21 (E): CA 59.529 59.529 59.132 0.397 RESID 21 (E): CB 29.237 29.237 29.245 -0.008 RESID 21 (E): H 8.361 8.361 8.649 -0.288 RESID 22 (I): N 118.690 118.690 118.713 -0.023 RESID 22 (I): HA 3.884 3.884 3.876 0.008 RESID 22 (I): C 179.247 179.247 177.777 1.470 RESID 22 (I): CA 63.735 63.735 64.200 -0.465 RESID 22 (I): CB 37.415 37.415 38.148 -0.733 RESID 22 (I): H 7.353 7.353 7.324 0.029 RESID 23 (I): N 120.880 120.880 120.658 0.222 RESID 23 (I): HA 3.733 3.733 3.659 0.074 RESID 23 (I): C 177.817 177.817 178.031 -0.214 RESID 23 (I): CA 64.172 64.172 63.993 0.179 RESID 23 (I): CB 36.473 36.473 36.700 -0.227 RESID 23 (I): H 7.571 7.571 7.171 0.400 RESID 24 (I): N 121.460 121.460 118.859 2.601 RESID 24 (I): HA 3.486 3.486 3.585 -0.099 RESID 24 (I): C 177.759 177.759 177.763 -0.004 RESID 24 (I): CA 66.641 66.641 66.047 0.594 RESID 24 (I): CB 37.307 37.307 37.427 -0.120 RESID 24 (I): H 8.709 8.709 7.800 0.909 RESID 25 (E): N 119.323 119.323 118.462 0.861 RESID 25 (E): HA 4.177 4.177 4.013 0.164 RESID 25 (E): C 179.348 179.348 178.733 0.615 RESID 25 (E): CA 59.951 59.951 59.115 0.836 RESID 25 (E): CB 29.340 29.340 29.137 0.202 RESID 25 (E): H 8.048 8.048 7.840 0.208 RESID 26 (A): N 122.390 122.390 122.484 -0.094 RESID 26 (A): HA 4.325 4.325 4.129 0.196 RESID 26 (A): C 181.440 181.440 179.771 1.669 RESID 26 (A): CA 54.935 54.935 54.812 0.123 RESID 26 (A): CB 17.834 17.834 18.288 -0.454 RESID 26 (A): H 7.768 7.768 7.785 -0.017 RESID 27 (I): N 122.342 122.342 119.675 2.667 RESID 27 (I): HA 3.575 3.575 3.648 -0.073 RESID 27 (I): C 177.541 177.541 177.755 -0.214 RESID 27 (I): CA 66.536 66.536 65.543 0.994 RESID 27 (I): CB 37.886 37.886 38.012 -0.126 RESID 27 (I): H 8.805 8.805 7.483 1.322 RESID 28 (E): N 120.188 120.188 119.750 0.438 RESID 28 (E): HA 3.687 3.687 3.966 -0.279 RESID 28 (E): C 178.707 178.707 178.895 -0.188 RESID 28 (E): CA 61.458 61.458 59.526 1.932 RESID 28 (E): CB 29.624 29.624 28.925 0.699 RESID 28 (E): H 8.882 8.882 7.781 1.101 RESID 29 (A): N 119.293 119.293 121.435 -2.142 RESID 29 (A): HA 4.214 4.214 3.987 0.227 RESID 29 (A): C 181.200 181.200 179.298 1.902 RESID 29 (A): CA 55.435 55.435 54.883 0.552 RESID 29 (A): CB 18.090 18.090 18.290 -0.200 RESID 29 (A): H 8.065 8.065 8.253 -0.188 RESID 30 (A): N 121.729 121.729 121.839 -0.110 RESID 30 (A): HA 4.307 4.307 4.178 0.129 RESID 30 (A): C 181.315 181.315 179.528 1.787 RESID 30 (A): CA 54.594 54.594 54.693 -0.099 RESID 30 (A): CB 18.704 18.704 18.346 0.358 RESID 30 (A): H 8.099 8.099 7.376 0.723 RESID 31 (L): N 120.900 120.900 120.700 0.200 RESID 31 (L): HA 4.347 4.347 4.151 0.196 RESID 31 (L): C 179.137 179.137 179.250 -0.113 RESID 31 (L): CA 57.569 57.569 58.057 -0.488 RESID 31 (L): CB 42.353 42.353 40.929 1.424 RESID 31 (L): H 8.863 8.863 7.677 1.186 RESID 32 (I): N 122.410 122.410 118.926 3.484 RESID 32 (I): HA 3.699 3.699 3.666 0.033 RESID 32 (I): C 178.303 178.303 177.885 0.418 RESID 32 (I): CA 66.066 66.066 65.437 0.629 RESID 32 (I): CB 37.882 37.882 37.835 0.047 RESID 32 (I): H 8.234 8.234 8.295 -0.061 RESID 33 (S): N 114.201 114.201 115.541 -1.340 RESID 33 (S): HA 4.311 4.311 4.192 0.119 RESID 33 (S): C 177.012 177.012 176.773 0.239 RESID 33 (S): CA 61.860 61.860 61.602 0.258 RESID 33 (S): CB 62.508 62.508 63.264 -0.756 RESID 33 (S): H 7.558 7.558 7.642 -0.084 RESID 34 (A): N 122.893 122.893 124.935 -2.042 RESID 34 (A): HA 4.215 4.215 4.084 0.131 RESID 34 (A): C 180.814 180.814 179.355 1.459 RESID 34 (A): CA 55.283 55.283 55.004 0.279 RESID 34 (A): CB 18.273 18.273 18.211 0.062 RESID 34 (A): H 8.409 8.409 8.325 0.084 RESID 35 (Y): N 120.259 120.259 119.136 1.123 RESID 35 (Y): HA 4.393 4.393 4.282 0.111 RESID 35 (Y): C 177.892 177.892 178.325 -0.433 RESID 35 (Y): CA 63.071 63.071 61.194 1.877 RESID 35 (Y): CB 38.021 38.021 38.756 -0.735 RESID 35 (Y): H 8.975 8.975 8.547 0.428 RESID 36 (K): N 120.942 120.942 119.965 0.977 RESID 36 (K): HA 4.032 4.032 4.034 -0.002 RESID 36 (K): C 177.797 177.797 179.099 -1.302 RESID 36 (K): CA 59.900 59.900 59.393 0.507 RESID 36 (K): CB 32.429 32.429 32.231 0.198 RESID 36 (K): H 8.654 8.654 8.063 0.591 RESID 37 (R): N 115.139 115.139 117.769 -2.630 RESID 37 (R): HA 4.101 4.101 4.071 0.030 RESID 37 (R): C 177.517 177.517 177.971 -0.454 RESID 37 (R): CA 58.276 58.276 58.415 -0.139 RESID 37 (R): CB 31.014 31.014 29.497 1.517 RESID 37 (R): H 8.138 8.138 7.807 0.331 RESID 38 (N): N 112.555 112.555 116.073 -3.518 RESID 38 (N): HA 4.540 4.540 4.284 0.256 RESID 38 (N): C 173.994 173.994 174.862 -0.868 RESID 38 (N): CA 54.722 54.722 54.800 -0.078 RESID 38 (N): CB 42.077 42.077 39.467 2.610 RESID 38 (N): H 7.426 7.426 7.602 -0.176 RESID 39 (F): N 116.711 116.711 116.950 -0.239 RESID 39 (F): HA 4.569 4.569 4.665 -0.096 RESID 39 (F): CA 58.913 58.913 56.712 2.201 RESID 39 (F): CB 39.781 39.781 38.767 1.014 RESID 39 (F): H 7.959 7.959 7.572 0.387 RESID 40 (N): HA 4.018 4.018 4.570 -0.552 RESID 40 (N): CA 58.944 58.944 55.172 3.772 RESID 41 (Q): HA 4.298 4.298 4.466 -0.168 RESID 41 (Q): C 175.237 175.237 175.691 -0.454 RESID 41 (Q): CA 57.360 57.360 56.512 0.848 RESID 41 (Q): CB 28.724 28.724 28.069 0.655 RESID 42 (A): N 120.514 120.514 121.616 -1.102 RESID 42 (A): HA 4.622 4.622 4.438 0.184 RESID 42 (A): C 175.922 175.922 176.850 -0.928 RESID 42 (A): CA 51.841 51.841 52.117 -0.276 RESID 42 (A): CB 21.576 21.576 20.066 1.510 RESID 42 (A): H 7.817 7.817 8.080 -0.263 RESID 43 (Q): N 117.594 117.594 115.869 1.725 RESID 43 (Q): HA 4.265 4.265 4.403 -0.138 RESID 43 (Q): C 174.942 174.942 173.734 1.208 RESID 43 (Q): CA 57.047 57.047 55.324 1.723 RESID 43 (Q): CB 30.863 30.863 31.522 -0.659 RESID 43 (Q): H 7.400 7.400 7.538 -0.138 RESID 44 (N): N 120.467 120.467 120.776 -0.309 RESID 44 (N): HA 5.005 5.005 4.639 0.366 RESID 44 (N): C 174.365 174.365 174.108 0.257 RESID 44 (N): CA 52.381 52.381 53.147 -0.766 RESID 44 (N): CB 38.177 38.177 39.043 -0.866 RESID 44 (N): H 9.123 9.123 8.569 0.554 RESID 45 (V): N 115.479 115.479 117.155 -1.676 RESID 45 (V): HA 5.376 5.376 4.290 1.086 RESID 45 (V): C 174.908 174.908 174.163 0.745 RESID 45 (V): CA 59.022 59.022 61.594 -2.572 RESID 45 (V): CB 35.776 35.776 35.190 0.586 RESID 45 (V): H 7.732 7.732 8.206 -0.474 RESID 46 (R): N 121.146 121.146 126.097 -4.951 RESID 46 (R): HA 4.566 4.566 4.789 -0.223 RESID 46 (R): C 173.790 173.790 174.471 -0.681 RESID 46 (R): CA 54.762 54.762 54.978 -0.216 RESID 46 (R): CB 33.946 33.946 32.754 1.192 RESID 46 (R): H 8.850 8.850 8.989 -0.139 RESID 47 (V): N 122.339 122.339 124.634 -2.295 RESID 47 (V): HA 4.741 4.741 4.894 -0.153 RESID 47 (V): C 173.541 173.541 175.750 -2.209 RESID 47 (V): CA 60.893 60.893 60.391 0.502 RESID 47 (V): CB 33.563 33.563 33.295 0.268 RESID 47 (V): H 8.444 8.444 8.470 -0.026 RESID 48 (D): N 127.701 127.701 125.277 2.424 RESID 48 (D): HA 4.946 4.946 4.896 0.050 RESID 48 (D): C 173.744 173.744 174.665 -0.921 RESID 48 (D): CA 52.651 52.651 53.235 -0.584 RESID 48 (D): CB 45.225 45.225 43.633 1.592 RESID 48 (D): H 9.068 9.068 8.350 0.718 RESID 49 (L): N 130.945 130.945 127.020 3.925 RESID 49 (L): HA 4.774 4.774 4.780 -0.006 RESID 49 (L): C 174.531 174.531 175.512 -0.981 RESID 49 (L): CA 54.337 54.337 54.335 0.002 RESID 49 (L): CB 43.192 43.192 42.577 0.615 RESID 49 (L): H 9.369 9.369 8.253 1.116 RESID 50 (N): N 126.268 126.268 127.225 -0.957 RESID 50 (N): HA 4.629 4.629 4.915 -0.286 RESID 50 (N): C 176.602 176.602 175.603 0.999 RESID 50 (N): CA 54.048 54.048 52.341 1.707 RESID 50 (N): CB 39.891 39.891 38.747 1.144 RESID 50 (N): H 8.672 8.672 8.912 -0.240 RESID 51 (R): N 125.897 125.897 124.704 1.193 RESID 51 (R): HA 3.789 3.789 4.284 -0.495 RESID 51 (R): C 175.681 175.681 175.969 -0.288 RESID 51 (R): CA 58.162 58.162 58.426 -0.264 RESID 51 (R): CB 29.944 29.944 29.549 0.395 RESID 51 (R): H 8.984 8.984 8.592 0.392 RESID 52 (E): N 116.733 116.733 118.643 -1.910 RESID 52 (E): HA 4.368 4.368 4.217 0.151 RESID 52 (E): C 178.049 178.049 177.308 0.741 RESID 52 (E): CA 58.048 58.048 58.046 0.002 RESID 52 (E): CB 30.716 30.716 29.439 1.277 RESID 52 (E): H 8.541 8.541 8.277 0.264 RESID 53 (T): N 106.556 106.556 112.144 -5.588 RESID 53 (T): HA 4.424 4.424 4.487 -0.063 RESID 53 (T): C 176.352 176.352 174.515 1.837 RESID 53 (T): CA 61.320 61.320 60.777 0.543 RESID 53 (T): CB 71.220 71.220 69.364 1.856 RESID 53 (T): H 8.085 8.085 7.538 0.547 RESID 54 (G): N 111.843 111.843 110.414 1.429 RESID 54 (G): C 172.690 172.690 174.598 -1.908 RESID 54 (G): CA 45.417 45.417 46.260 -0.843 RESID 54 (G): H 8.330 8.330 7.698 0.632 RESID 55 (S): N 113.844 113.844 114.416 -0.572 RESID 55 (S): HA 4.279 4.279 4.691 -0.412 RESID 55 (S): C 174.127 174.127 173.105 1.022 RESID 55 (S): CA 59.229 59.229 58.469 0.760 RESID 55 (S): CB 63.939 63.939 65.778 -1.839 RESID 55 (S): H 7.653 7.653 7.565 0.088 RESID 56 (I): N 125.286 125.286 120.869 4.417 RESID 56 (I): HA 5.082 5.082 4.756 0.326 RESID 56 (I): C 175.346 175.346 174.434 0.912 RESID 56 (I): CA 59.967 59.967 60.282 -0.315 RESID 56 (I): CB 40.165 40.165 42.238 -2.073 RESID 56 (I): H 8.478 8.478 8.418 0.060 RESID 57 (R): N 126.332 126.332 128.007 -1.675 RESID 57 (R): HA 4.740 4.740 4.618 0.122 RESID 57 (R): C 173.921 173.921 173.788 0.133 RESID 57 (R): CA 54.311 54.311 53.478 0.833 RESID 57 (R): CB 35.805 35.805 32.817 2.988 RESID 57 (R): H 8.590 8.590 8.179 0.411 RESID 58 (V): N 120.987 120.987 123.231 -2.244 RESID 58 (V): HA 4.334 4.334 3.980 0.354 RESID 58 (V): C 174.204 174.204 173.929 0.275 RESID 58 (V): CA 60.861 60.861 61.616 -0.755 RESID 58 (V): CB 33.383 33.383 31.711 1.672 RESID 58 (V): H 8.585 8.585 8.303 0.282 RESID 59 (F): N 124.913 124.913 126.439 -1.526 RESID 59 (F): HA 5.046 5.046 5.336 -0.290 RESID 59 (F): C 174.446 174.446 174.241 0.205 RESID 59 (F): CA 56.695 56.695 55.113 1.582 RESID 59 (F): CB 42.779 42.779 42.921 -0.142 RESID 59 (F): H 8.920 8.920 8.833 0.087 RESID 60 (A): N 124.035 124.035 124.210 -0.175 RESID 60 (A): HA 5.102 5.102 4.792 0.310 RESID 60 (A): C 176.017 176.017 176.739 -0.722 RESID 60 (A): CA 50.083 50.083 50.670 -0.588 RESID 60 (A): CB 22.400 22.400 20.406 1.994 RESID 60 (A): H 9.457 9.457 8.731 0.726 RESID 61 (R): N 121.530 121.530 124.962 -3.432 RESID 61 (R): HA 4.958 4.958 4.849 0.109 RESID 61 (R): C 176.737 176.737 175.819 0.918 RESID 61 (R): CA 55.375 55.375 55.776 -0.401 RESID 61 (R): CB 31.230 31.230 30.831 0.399 RESID 61 (R): H 8.447 8.447 8.787 -0.340 RESID 62 (K): N 124.784 124.784 125.228 -0.444 RESID 62 (K): HA 4.709 4.709 4.461 0.248 RESID 62 (K): C 173.899 173.899 174.926 -1.027 RESID 62 (K): CA 54.812 54.812 55.059 -0.247 RESID 62 (K): CB 37.147 37.147 35.457 1.690 RESID 62 (K): H 9.137 9.137 8.162 0.975 RESID 63 (D): N 122.552 122.552 124.115 -1.563 RESID 63 (D): HA 4.877 4.877 4.590 0.287 RESID 63 (D): C 175.560 175.560 176.029 -0.469 RESID 63 (D): CA 54.576 54.576 55.549 -0.973 RESID 63 (D): CB 42.841 42.841 41.525 1.316 RESID 63 (D): H 8.334 8.334 8.572 -0.238 RESID 64 (V): N 123.109 123.109 126.701 -3.592 RESID 64 (V): HA 4.557 4.557 4.637 -0.080 RESID 64 (V): C 177.260 177.260 174.846 2.414 RESID 64 (V): CA 62.268 62.268 62.253 0.015 RESID 64 (V): CB 30.348 30.348 31.565 -1.217 RESID 64 (V): H 8.693 8.693 8.016 0.677 RESID 65 (V): N 122.320 122.320 123.127 -0.807 RESID 65 (V): HA 4.939 4.939 4.513 0.426 RESID 65 (V): C 174.754 174.754 174.516 0.238 RESID 65 (V): CA 59.173 59.173 59.966 -0.793 RESID 65 (V): CB 36.289 36.289 35.340 0.949 RESID 65 (V): H 8.656 8.656 8.002 0.654 RESID 66 (D): N 119.805 119.805 121.423 -1.618 RESID 66 (D): HA 4.499 4.499 4.366 0.133 RESID 66 (D): C 176.565 176.565 175.891 0.674 RESID 66 (D): CA 57.236 57.236 56.078 1.158 RESID 66 (D): CB 41.662 41.662 41.118 0.544 RESID 66 (D): H 8.628 8.628 8.596 0.032 RESID 67 (E): N 117.604 117.604 118.367 -0.763 RESID 67 (E): HA 4.350 4.350 4.550 -0.200 RESID 67 (E): C 173.736 173.736 175.399 -1.663 RESID 67 (E): CA 55.203 55.203 54.761 0.442 RESID 67 (E): CB 32.240 32.240 31.883 0.357 RESID 67 (E): H 7.525 7.525 7.937 -0.412 RESID 68 (V): N 125.774 125.774 124.183 1.591 RESID 68 (V): HA 3.578 3.578 4.142 -0.564 RESID 68 (V): C 175.885 175.885 176.007 -0.122 RESID 68 (V): CA 63.397 63.397 64.278 -0.881 RESID 68 (V): CB 32.452 32.452 31.990 0.462 RESID 68 (V): H 8.573 8.573 8.567 0.006 RESID 69 (Y): N 129.859 129.859 124.992 4.867 RESID 69 (Y): HA 4.642 4.642 4.568 0.074 RESID 69 (Y): C 176.100 176.100 175.536 0.564 RESID 69 (Y): CA 59.092 59.092 57.985 1.107 RESID 69 (Y): CB 39.830 39.830 39.938 -0.107 RESID 69 (Y): H 9.801 9.801 8.447 1.354 RESID 70 (D): N 120.204 120.204 119.491 0.713 RESID 70 (D): HA 4.772 4.772 4.888 -0.116 RESID 70 (D): C 176.622 176.622 176.756 -0.134 RESID 70 (D): CA 52.885 52.885 53.222 -0.337 RESID 70 (D): CB 41.878 41.878 40.494 1.384 RESID 70 (D): H 8.348 8.348 8.066 0.282 RESID 71 (Q): N 125.440 125.440 121.427 4.013 RESID 71 (Q): HA 4.315 4.315 4.020 0.295 RESID 71 (Q): C 175.819 175.819 176.796 -0.977 RESID 71 (Q): CA 57.914 57.914 58.438 -0.524 RESID 71 (Q): CB 28.307 28.307 28.316 -0.009 RESID 71 (Q): H 9.097 9.097 8.774 0.323 RESID 72 (R): N 116.306 116.306 115.314 0.992 RESID 72 (R): HA 4.252 4.252 4.137 0.115 RESID 72 (R): C 178.087 178.087 175.809 2.278 RESID 72 (R): CA 58.532 58.532 57.227 1.305 RESID 72 (R): CB 30.143 30.143 30.551 -0.408 RESID 72 (R): H 8.534 8.534 8.251 0.283 RESID 73 (L): N 116.734 116.734 113.765 2.969 RESID 73 (L): HA 4.621 4.621 4.597 0.024 RESID 73 (L): C 175.946 175.946 174.939 1.007 RESID 73 (L): CA 55.250 55.250 55.344 -0.094 RESID 73 (L): CB 46.960 46.960 44.817 2.143 RESID 73 (L): H 7.460 7.460 7.503 -0.043 RESID 74 (E): N 118.787 118.787 123.209 -4.422 RESID 74 (E): HA 5.403 5.403 4.710 0.693 RESID 74 (E): C 173.709 173.709 174.170 -0.461 RESID 74 (E): CA 54.914 54.914 55.593 -0.679 RESID 74 (E): CB 35.053 35.053 33.359 1.694 RESID 74 (E): H 7.752 7.752 8.092 -0.340 RESID 75 (I): N 119.803 119.803 122.594 -2.791 RESID 75 (I): HA 4.507 4.507 4.434 0.073 RESID 75 (I): C 172.126 172.126 173.962 -1.836 RESID 75 (I): CA 58.664 58.664 60.177 -1.513 RESID 75 (I): CB 42.560 42.560 41.819 0.741 RESID 75 (I): H 8.975 8.975 9.009 -0.034 RESID 76 (S): N 123.236 123.236 123.694 -0.458 RESID 76 (S): HA 4.505 4.505 4.617 -0.112 RESID 76 (S): C 176.145 176.145 175.856 0.289 RESID 76 (S): CA 58.108 58.108 58.502 -0.394 RESID 76 (S): CB 65.000 65.000 63.941 1.060 RESID 76 (S): H 8.810 8.810 8.724 0.086 RESID 77 (I): N 120.629 120.629 127.492 -6.863 RESID 77 (I): HA 3.935 3.935 3.775 0.160 RESID 77 (I): C 175.806 175.806 176.748 -0.942 RESID 77 (I): CA 61.928 61.928 63.875 -1.947 RESID 77 (I): CB 38.031 38.031 38.316 -0.285 RESID 77 (I): H 8.321 8.321 8.173 0.148 RESID 78 (E): N 121.032 121.032 117.374 3.658 RESID 78 (E): HA 4.082 4.082 4.006 0.076 RESID 78 (E): C 179.829 179.829 178.480 1.349 RESID 78 (E): CA 60.180 60.180 58.913 1.267 RESID 78 (E): CB 28.988 28.988 28.900 0.088 RESID 78 (E): H 8.222 8.222 8.179 0.043 RESID 79 (E): N 120.710 120.710 121.190 -0.480 RESID 79 (E): HA 4.012 4.012 4.093 -0.081 RESID 79 (E): C 180.339 180.339 178.979 1.360 RESID 79 (E): CA 59.332 59.332 58.754 0.578 RESID 79 (E): CB 29.317 29.317 29.250 0.067 RESID 79 (E): H 7.908 7.908 7.676 0.232 RESID 80 (A): N 122.879 122.879 121.875 1.004 RESID 80 (A): HA 3.966 3.966 4.136 -0.170 RESID 80 (A): C 179.833 179.833 179.965 -0.132 RESID 80 (A): CA 55.881 55.881 55.025 0.856 RESID 80 (A): CB 18.870 18.870 18.065 0.805 RESID 80 (A): H 9.132 9.132 7.936 1.196 RESID 81 (Q): N 115.829 115.829 116.793 -0.964 RESID 81 (Q): HA 4.749 4.749 4.314 0.435 RESID 81 (Q): C 178.126 178.126 178.014 0.112 RESID 81 (Q): CA 57.682 57.682 58.025 -0.343 RESID 81 (Q): CB 27.307 27.307 28.623 -1.316 RESID 81 (Q): H 8.709 8.709 7.802 0.907 RESID 82 (G): N 105.531 105.531 106.679 -1.148 RESID 82 (G): C 174.917 174.917 175.032 -0.115 RESID 82 (G): CA 45.915 45.915 46.527 -0.612 RESID 82 (G): H 7.479 7.479 8.023 -0.544 RESID 83 (I): N 122.828 122.828 113.734 9.094 RESID 83 (I): HA 3.970 3.970 4.440 -0.470 RESID 83 (I): C 177.209 177.209 175.553 1.656 RESID 83 (I): CA 64.305 64.305 61.642 2.663 RESID 83 (I): CB 38.452 38.452 40.218 -1.766 RESID 83 (I): H 7.634 7.634 7.558 0.076 RESID 84 (H): N 118.927 118.927 120.069 -1.142 RESID 84 (H): HA 4.713 4.713 4.936 -0.223 RESID 84 (H): CA 55.487 55.487 54.453 1.034 RESID 84 (H): CB 33.506 33.506 32.339 1.167 RESID 84 (H): H 8.155 8.155 8.421 -0.266 RESID 85 (P): HA 4.456 4.456 4.617 -0.161 RESID 85 (P): C 177.357 177.357 177.248 0.109 RESID 85 (P): CA 64.475 64.475 64.071 0.404 RESID 85 (P): CB 32.489 32.489 32.101 0.388 RESID 86 (E): N 116.314 116.314 117.563 -1.249 RESID 86 (E): HA 4.286 4.286 4.179 0.107 RESID 86 (E): C 177.624 177.624 177.289 0.335 RESID 86 (E): CA 56.619 56.619 56.762 -0.143 RESID 86 (E): CB 29.389 29.389 29.555 -0.166 RESID 86 (E): H 8.938 8.938 7.806 1.132 RESID 87 (Y): N 119.773 119.773 120.281 -0.508 RESID 87 (Y): HA 4.744 4.744 4.171 0.573 RESID 87 (Y): C 174.533 174.533 176.149 -1.616 RESID 87 (Y): CA 59.117 59.117 59.416 -0.299 RESID 87 (Y): CB 38.859 38.859 38.706 0.153 RESID 87 (Y): H 7.447 7.447 7.348 0.099 RESID 88 (M): N 118.298 118.298 117.376 0.922 RESID 88 (M): HA 4.770 4.770 4.668 0.102 RESID 88 (M): C 175.638 175.638 173.843 1.795 RESID 88 (M): CA 53.133 53.133 54.469 -1.336 RESID 88 (M): CB 37.102 37.102 35.572 1.530 RESID 88 (M): H 9.023 9.023 8.313 0.710 RESID 89 (V): N 120.157 120.157 124.340 -4.183 RESID 89 (V): HA 3.330 3.330 3.968 -0.638 RESID 89 (V): C 177.432 177.432 177.310 0.122 RESID 89 (V): CA 65.675 65.675 63.574 2.101 RESID 89 (V): CB 31.321 31.321 30.488 0.833 RESID 89 (V): H 8.313 8.313 8.556 -0.243 RESID 90 (G): N 116.935 116.935 116.236 0.699 RESID 90 (G): C 175.196 175.196 174.206 0.990 RESID 90 (G): CA 44.685 44.685 44.797 -0.112 RESID 90 (G): H 8.551 8.551 9.055 -0.504 RESID 91 (D): N 121.616 121.616 121.837 -0.221 RESID 91 (D): HA 4.790 4.790 4.933 -0.143 RESID 91 (D): C 174.431 174.431 174.888 -0.457 RESID 91 (D): CA 55.011 55.011 53.873 1.138 RESID 91 (D): CB 42.079 42.079 42.715 -0.636 RESID 91 (D): H 8.073 8.073 7.989 0.084 RESID 92 (V): N 118.919 118.919 114.822 4.097 RESID 92 (V): HA 4.709 4.709 4.978 -0.269 RESID 92 (V): C 175.602 175.602 174.399 1.203 RESID 92 (V): CA 61.527 61.527 60.027 1.500 RESID 92 (V): CB 34.110 34.110 34.989 -0.879 RESID 92 (V): H 8.216 8.216 8.090 0.126 RESID 93 (V): N 123.922 123.922 123.000 0.922 RESID 93 (V): HA 4.231 4.231 4.308 -0.077 RESID 93 (V): C 174.105 174.105 174.230 -0.125 RESID 93 (V): CA 59.644 59.644 59.861 -0.217 RESID 93 (V): CB 34.661 34.661 35.538 -0.876 RESID 93 (V): H 8.812 8.812 7.962 0.850 RESID 94 (E): N 123.605 123.605 128.128 -4.523 RESID 94 (E): HA 5.347 5.347 5.165 0.182 RESID 94 (E): C 175.708 175.708 175.541 0.167 RESID 94 (E): CA 54.979 54.979 55.081 -0.102 RESID 94 (E): CB 31.612 31.612 31.927 -0.315 RESID 94 (E): H 8.312 8.312 8.534 -0.222 RESID 95 (I): N 123.581 123.581 124.129 -0.548 RESID 95 (I): HA 4.601 4.601 4.469 0.132 RESID 95 (I): C 175.081 175.081 175.452 -0.371 RESID 95 (I): CA 58.601 58.601 59.848 -1.247 RESID 95 (I): CB 41.727 41.727 42.209 -0.482 RESID 95 (I): H 9.045 9.045 8.220 0.825 RESID 96 (E): N 128.094 128.094 127.008 1.086 RESID 96 (E): HA 4.098 4.098 4.317 -0.219 RESID 96 (E): C 176.845 176.845 175.911 0.934 RESID 96 (E): CA 57.853 57.853 58.511 -0.658 RESID 96 (E): CB 28.323 28.323 29.627 -1.304 RESID 96 (E): H 9.256 9.256 8.924 0.332 RESID 97 (V): N 118.446 118.446 125.809 -7.363 RESID 97 (V): HA 4.568 4.568 4.263 0.305 RESID 97 (V): C 175.051 175.051 174.738 0.313 RESID 97 (V): CA 59.796 59.796 60.792 -0.996 RESID 97 (V): CB 32.399 32.399 33.261 -0.862 RESID 97 (V): H 8.609 8.609 8.781 -0.172 RESID 98 (T): N 119.118 119.118 118.302 0.816 RESID 98 (T): HA 3.320 3.320 3.844 -0.524 RESID 98 (T): CA 61.628 61.628 60.712 0.916 RESID 98 (T): CB 70.031 70.031 69.115 0.916 RESID 98 (T): H 7.396 7.396 7.261 0.135 RESID 99 (P): HA 4.458 4.458 4.632 -0.174 RESID 99 (P): CA 62.348 62.348 62.501 -0.153 RESID 99 (P): CB 33.182 33.182 32.558 0.624 RESID 100 (K): HA 4.126 4.126 4.208 -0.082 RESID 100 (K): CA 58.773 58.773 57.800 0.973 RESID 100 (K): CB 32.195 32.195 32.126 0.070 RESID 101 (D): HA 4.924 4.924 4.758 0.166 RESID 101 (D): C 176.884 176.884 176.640 0.244 RESID 101 (D): CA 54.134 54.134 53.378 0.756 RESID 101 (D): CB 40.272 40.272 40.816 -0.545 RESID 102 (F): N 118.703 118.703 121.045 -2.342 RESID 102 (F): HA 4.295 4.295 4.208 0.087 RESID 102 (F): C 176.477 176.477 177.294 -0.817 RESID 102 (F): CA 60.748 60.748 60.052 0.696 RESID 102 (F): CB 39.667 39.667 39.238 0.429 RESID 102 (F): H 7.862 7.862 7.724 0.138 RESID 103 (G): CA 47.430 47.430 47.278 0.152 RESID 104 (R): N 121.819 121.819 120.604 1.215 RESID 104 (R): HA 4.176 4.176 4.136 0.040 RESID 104 (R): C 178.912 178.912 178.500 0.412 RESID 104 (R): CA 59.235 59.235 58.524 0.711 RESID 104 (R): CB 30.000 30.000 30.402 -0.402 RESID 104 (R): H 7.809 7.809 7.444 0.365 RESID 105 (I): N 120.331 120.331 120.661 -0.330 RESID 105 (I): HA 3.836 3.836 3.500 0.336 RESID 105 (I): C 179.206 179.206 177.432 1.774 RESID 105 (I): CA 63.025 63.025 65.285 -2.260 RESID 105 (I): CB 38.127 38.127 37.397 0.730 RESID 105 (I): H 7.203 7.203 7.445 -0.242 RESID 106 (A): N 124.867 124.867 122.119 2.748 RESID 106 (A): HA 3.665 3.665 3.534 0.131 RESID 106 (A): C 178.590 178.590 179.055 -0.465 RESID 106 (A): CA 54.842 54.842 55.271 -0.429 RESID 106 (A): CB 18.659 18.659 17.773 0.886 RESID 106 (A): H 8.813 8.813 8.168 0.645 RESID 107 (A): N 119.597 119.597 119.943 -0.346 RESID 107 (A): HA 4.014 4.014 4.055 -0.041 RESID 107 (A): C 180.214 180.214 179.612 0.602 RESID 107 (A): CA 55.454 55.454 54.539 0.915 RESID 107 (A): CB 18.260 18.260 18.107 0.153 RESID 107 (A): H 8.012 8.012 7.534 0.478 RESID 108 (Q): N 116.896 116.896 118.285 -1.389 RESID 108 (Q): HA 4.054 4.054 4.041 0.013 RESID 108 (Q): C 178.784 178.784 178.097 0.687 RESID 108 (Q): CA 58.705 58.705 58.982 -0.277 RESID 108 (Q): CB 28.647 28.647 28.822 -0.175 RESID 108 (Q): H 7.498 7.498 8.399 -0.901 RESID 109 (T): N 117.495 117.495 115.259 2.236 RESID 109 (T): HA 3.917 3.917 4.460 -0.543 RESID 109 (T): C 175.732 175.732 176.107 -0.375 RESID 109 (T): CA 66.989 66.989 65.323 1.667 RESID 109 (T): CB 68.766 68.766 68.486 0.280 RESID 109 (T): H 8.203 8.203 8.263 -0.060 RESID 110 (A): N 122.308 122.308 124.956 -2.648 RESID 110 (A): HA 3.854 3.854 4.048 -0.194 RESID 110 (A): C 178.380 178.380 178.793 -0.413 RESID 110 (A): CA 55.903 55.903 54.931 0.972 RESID 110 (A): CB 18.524 18.524 18.301 0.223 RESID 110 (A): H 8.668 8.668 7.764 0.904 RESID 111 (K): N 115.552 115.552 117.701 -2.149 RESID 111 (K): HA 3.923 3.923 4.024 -0.101 RESID 111 (K): C 179.111 179.111 178.774 0.337 RESID 111 (K): CA 59.825 59.825 59.120 0.705 RESID 111 (K): CB 32.251 32.251 31.996 0.255 RESID 111 (K): H 7.642 7.642 7.980 -0.338 RESID 112 (Q): N 120.178 120.178 118.230 1.948 RESID 112 (Q): HA 4.060 4.060 4.175 -0.115 RESID 112 (Q): C 178.355 178.355 177.992 0.363 RESID 112 (Q): CA 59.240 59.240 58.003 1.237 RESID 112 (Q): CB 28.250 28.250 28.588 -0.338 RESID 112 (Q): H 7.798 7.798 7.571 0.227 RESID 113 (V): N 119.799 119.799 120.460 -0.661 RESID 113 (V): HA 3.705 3.705 3.747 -0.042 RESID 113 (V): C 178.303 178.303 177.992 0.311 RESID 113 (V): CA 66.277 66.277 65.312 0.965 RESID 113 (V): CB 31.954 31.954 31.308 0.646 RESID 113 (V): H 8.105 8.105 7.492 0.613 RESID 114 (V): N 118.265 118.265 116.474 1.791 RESID 114 (V): HA 3.392 3.392 3.674 -0.282 RESID 114 (V): C 177.360 177.360 177.730 -0.370 RESID 114 (V): CA 67.832 67.832 66.795 1.037 RESID 114 (V): CB 31.801 31.801 30.670 1.131 RESID 114 (V): H 8.180 8.180 7.933 0.247 RESID 115 (T): N 113.460 113.460 115.584 -2.124 RESID 115 (T): HA 3.856 3.856 3.903 -0.047 RESID 115 (T): C 176.529 176.529 176.867 -0.338 RESID 115 (T): CA 66.706 66.706 67.009 -0.303 RESID 115 (T): CB 69.008 69.008 68.283 0.725 RESID 115 (T): H 8.143 8.143 7.784 0.359 RESID 116 (Q): N 120.129 120.129 119.837 0.292 RESID 116 (Q): HA 4.054 4.054 4.088 -0.034 RESID 116 (Q): C 178.100 178.100 178.487 -0.387 RESID 116 (Q): CA 58.950 58.950 58.971 -0.021 RESID 116 (Q): CB 28.244 28.244 28.484 -0.240 RESID 116 (Q): H 7.936 7.936 7.481 0.455 RESID 117 (R): N 117.838 117.838 119.704 -1.866 RESID 117 (R): HA 4.174 4.174 4.113 0.061 RESID 117 (R): C 179.138 179.138 178.808 0.330 RESID 117 (R): CA 57.461 57.461 58.052 -0.591 RESID 117 (R): CB 29.548 29.548 29.245 0.303 RESID 117 (R): H 8.240 8.240 7.540 0.700 RESID 118 (V): N 120.278 120.278 119.771 0.507 RESID 118 (V): HA 3.709 3.709 3.633 0.076 RESID 118 (V): C 177.597 177.597 177.573 0.024 RESID 118 (V): CA 66.246 66.246 66.833 -0.587 RESID 118 (V): CB 31.785 31.785 30.929 0.856 RESID 118 (V): H 8.480 8.480 8.215 0.265 RESID 119 (R): N 120.197 120.197 117.623 2.574 RESID 119 (R): HA 4.173 4.173 4.229 -0.056 RESID 119 (R): C 178.864 178.864 178.823 0.041 RESID 119 (R): CA 58.772 58.772 58.889 -0.117 RESID 119 (R): CB 29.873 29.873 29.659 0.214 RESID 119 (R): H 7.899 7.899 7.405 0.494 RESID 120 (E): N 118.768 118.768 120.345 -1.577 RESID 120 (E): HA 4.110 4.110 4.113 -0.003 RESID 120 (E): C 177.823 177.823 178.642 -0.819 RESID 120 (E): CA 58.223 58.223 59.019 -0.796 RESID 120 (E): CB 29.854 29.854 29.564 0.290 RESID 120 (E): H 8.084 8.084 8.089 -0.005 RESID 121 (A): N 121.984 121.984 122.175 -0.191 RESID 121 (A): HA 4.296 4.296 3.955 0.341 RESID 121 (A): C 178.586 178.586 180.053 -1.467 RESID 121 (A): CA 53.475 53.475 55.380 -1.905 RESID 121 (A): CB 18.856 18.856 18.451 0.405 RESID 121 (A): H 7.810 7.810 8.462 -0.652 RESID 122 (E): N 118.229 118.229 118.415 -0.186 RESID 122 (E): HA 4.241 4.241 4.302 -0.061 RESID 122 (E): C 176.839 176.839 178.689 -1.850 RESID 122 (E): CA 57.118 57.118 58.395 -1.277 RESID 122 (E): CB 30.018 30.018 28.947 1.071 RESID 122 (E): H 7.938 7.938 7.795 0.143 RESID 123 (R): N 120.601 120.601 119.715 0.886 RESID 123 (R): HA 4.348 4.348 4.245 0.103 RESID 123 (R): C 176.071 176.071 177.600 -1.529 RESID 123 (R): CA 56.510 56.510 56.855 -0.345 RESID 123 (R): CB 30.765 30.765 30.253 0.512 RESID 123 (R): H 7.977 7.977 7.777 0.200 N HA C CA CB H RESID 5 (L): 5.638 0.118 -0.274 0.392 0.294 0.061 RESID 6 (L): -0.316 -0.023 1.165 0.473 -0.575 -0.354 RESID 7 (D): 1.903 0.027 0.931 0.781 -0.964 0.798 RESID 8 (A): -1.039 0.172 1.156 -0.144 -0.744 0.072 RESID 9 (L): -0.328 0.242 0.114 -0.459 -0.423 0.667 RESID 10 (T): 3.010 0.554 -0.669 2.273 -1.736 0.937 RESID 11 (I): 0.942 0.044 -0.110 -0.504 0.197 -0.326 RESID 12 (L): 2.506 0.023 0.135 0.720 1.276 0.584 RESID 13 (E): 0.318 0.184 1.546 1.012 0.928 0.022 RESID 14 (K): 1.491 0.083 ----- 1.170 0.388 0.532 RESID 15 (E): ----- -0.638 ----- 0.709 1.222 ----- RESID 16 (K): ----- 0.414 ----- -1.621 0.987 ----- RESID 17 (G): ----- ----- ----- 0.875 ----- ----- RESID 18 (I): -3.614 -0.299 -0.868 0.961 -0.559 0.274 RESID 19 (S): 0.761 -0.409 ----- 1.053 -0.244 -0.275 RESID 20 (K): -1.196 -0.007 0.378 0.850 0.348 0.032 RESID 21 (E): -0.467 -0.096 0.021 0.397 -0.008 -0.288 RESID 22 (I): -0.023 0.008 1.470 -0.465 -0.733 0.029 RESID 23 (I): 0.222 0.074 -0.214 0.179 -0.227 0.400 RESID 24 (I): 2.601 -0.099 -0.004 0.594 -0.120 0.909 RESID 25 (E): 0.861 0.164 0.615 0.836 0.202 0.208 RESID 26 (A): -0.094 0.196 1.669 0.123 -0.454 -0.017 RESID 27 (I): 2.667 -0.073 -0.214 0.994 -0.126 1.322 RESID 28 (E): 0.438 -0.279 -0.188 1.932 0.699 1.101 RESID 29 (A): -2.142 0.227 1.902 0.552 -0.200 -0.188 RESID 30 (A): -0.110 0.129 1.787 -0.099 0.358 0.723 RESID 31 (L): 0.200 0.196 -0.113 -0.488 1.424 1.186 RESID 32 (I): 3.484 0.033 0.418 0.629 0.047 -0.061 RESID 33 (S): -1.340 0.119 0.239 0.258 -0.756 -0.084 RESID 34 (A): -2.042 0.131 1.459 0.279 0.062 0.084 RESID 35 (Y): 1.123 0.111 -0.433 1.877 -0.735 0.428 RESID 36 (K): 0.977 -0.002 -1.302 0.507 0.198 0.591 RESID 37 (R): -2.630 0.030 -0.454 -0.139 1.517 0.331 RESID 38 (N): -3.518 0.256 -0.868 -0.078 2.610 -0.176 RESID 39 (F): -0.239 -0.096 ----- 2.201 1.014 0.387 RESID 40 (N): ----- -0.552 ----- 3.772 ----- ----- RESID 41 (Q): ----- -0.168 -0.454 0.848 0.655 ----- RESID 42 (A): -1.102 0.184 -0.928 -0.276 1.510 -0.263 RESID 43 (Q): 1.725 -0.138 1.208 1.723 -0.659 -0.138 RESID 44 (N): -0.309 0.366 0.257 -0.766 -0.866 0.554 RESID 45 (V): -1.676 1.086 0.745 -2.572 0.586 -0.474 RESID 46 (R): -4.951 -0.223 -0.681 -0.216 1.192 -0.139 RESID 47 (V): -2.295 -0.153 -2.209 0.502 0.268 -0.026 RESID 48 (D): 2.424 0.050 -0.921 -0.584 1.592 0.718 RESID 49 (L): 3.925 -0.006 -0.981 0.002 0.615 1.116 RESID 50 (N): -0.957 -0.286 0.999 1.707 1.144 -0.240 RESID 51 (R): 1.193 -0.495 -0.288 -0.264 0.395 0.392 RESID 52 (E): -1.910 0.151 0.741 0.002 1.277 0.264 RESID 53 (T): -5.588 -0.063 1.837 0.543 1.856 0.547 RESID 54 (G): 1.429 ----- -1.908 -0.843 ----- 0.632 RESID 55 (S): -0.572 -0.412 1.022 0.760 -1.839 0.088 RESID 56 (I): 4.417 0.326 0.912 -0.315 -2.073 0.060 RESID 57 (R): -1.675 0.122 0.133 0.833 2.988 0.411 RESID 58 (V): -2.244 0.354 0.275 -0.755 1.672 0.282 RESID 59 (F): -1.526 -0.290 0.205 1.582 -0.142 0.087 RESID 60 (A): -0.175 0.310 -0.722 -0.588 1.994 0.726 RESID 61 (R): -3.432 0.109 0.918 -0.401 0.399 -0.340 RESID 62 (K): -0.444 0.248 -1.027 -0.247 1.690 0.975 RESID 63 (D): -1.563 0.287 -0.469 -0.973 1.316 -0.238 RESID 64 (V): -3.592 -0.080 2.414 0.015 -1.217 0.677 RESID 65 (V): -0.807 0.426 0.238 -0.793 0.949 0.654 RESID 66 (D): -1.618 0.133 0.674 1.158 0.544 0.032 RESID 67 (E): -0.763 -0.200 -1.663 0.442 0.357 -0.412 RESID 68 (V): 1.591 -0.564 -0.122 -0.881 0.462 0.006 RESID 69 (Y): 4.867 0.074 0.564 1.107 -0.107 1.354 RESID 70 (D): 0.713 -0.116 -0.134 -0.337 1.384 0.282 RESID 71 (Q): 4.013 0.295 -0.977 -0.524 -0.009 0.323 RESID 72 (R): 0.992 0.115 2.278 1.305 -0.408 0.283 RESID 73 (L): 2.969 0.024 1.007 -0.094 2.143 -0.043 RESID 74 (E): -4.422 0.693 -0.461 -0.679 1.694 -0.340 RESID 75 (I): -2.791 0.073 -1.836 -1.513 0.741 -0.034 RESID 76 (S): -0.458 -0.112 0.289 -0.394 1.060 0.086 RESID 77 (I): -6.863 0.160 -0.942 -1.947 -0.285 0.148 RESID 78 (E): 3.658 0.076 1.349 1.267 0.088 0.043 RESID 79 (E): -0.480 -0.081 1.360 0.578 0.067 0.232 RESID 80 (A): 1.004 -0.170 -0.132 0.856 0.805 1.196 RESID 81 (Q): -0.964 0.435 0.112 -0.343 -1.316 0.907 RESID 82 (G): -1.148 ----- -0.115 -0.612 ----- -0.544 RESID 83 (I): 9.094 -0.470 1.656 2.663 -1.766 0.076 RESID 84 (H): -1.142 -0.223 ----- 1.034 1.167 -0.266 RESID 85 (P): ----- -0.161 0.109 0.404 0.388 ----- RESID 86 (E): -1.249 0.107 0.335 -0.143 -0.166 1.132 RESID 87 (Y): -0.508 0.573 -1.616 -0.299 0.153 0.099 RESID 88 (M): 0.922 0.102 1.795 -1.336 1.530 0.710 RESID 89 (V): -4.183 -0.638 0.122 2.101 0.833 -0.243 RESID 90 (G): 0.699 ----- 0.990 -0.112 ----- -0.504 RESID 91 (D): -0.221 -0.143 -0.457 1.138 -0.636 0.084 RESID 92 (V): 4.097 -0.269 1.203 1.500 -0.879 0.126 RESID 93 (V): 0.922 -0.077 -0.125 -0.217 -0.876 0.850 RESID 94 (E): -4.523 0.182 0.167 -0.102 -0.315 -0.222 RESID 95 (I): -0.548 0.132 -0.371 -1.247 -0.482 0.825 RESID 96 (E): 1.086 -0.219 0.934 -0.658 -1.304 0.332 RESID 97 (V): -7.363 0.305 0.313 -0.996 -0.862 -0.172 RESID 98 (T): 0.816 -0.524 ----- 0.916 0.916 0.135 RESID 99 (P): ----- -0.174 ----- -0.153 0.624 ----- RESID 100 (K): ----- -0.082 ----- 0.973 0.070 ----- RESID 101 (D): ----- 0.166 0.244 0.756 -0.545 ----- RESID 102 (F): -2.342 0.087 -0.817 0.696 0.429 0.138 RESID 103 (G): ----- ----- ----- 0.152 ----- ----- RESID 104 (R): 1.215 0.040 0.412 0.711 -0.402 0.365 RESID 105 (I): -0.330 0.336 1.774 -2.260 0.730 -0.242 RESID 106 (A): 2.748 0.131 -0.465 -0.429 0.886 0.645 RESID 107 (A): -0.346 -0.041 0.602 0.915 0.153 0.478 RESID 108 (Q): -1.389 0.013 0.687 -0.277 -0.175 -0.901 RESID 109 (T): 2.236 -0.543 -0.375 1.667 0.280 -0.060 RESID 110 (A): -2.648 -0.194 -0.413 0.972 0.223 0.904 RESID 111 (K): -2.149 -0.101 0.337 0.705 0.255 -0.338 RESID 112 (Q): 1.948 -0.115 0.363 1.237 -0.338 0.227 RESID 113 (V): -0.661 -0.042 0.311 0.965 0.646 0.613 RESID 114 (V): 1.791 -0.282 -0.370 1.037 1.131 0.247 RESID 115 (T): -2.124 -0.047 -0.338 -0.303 0.725 0.359 RESID 116 (Q): 0.292 -0.034 -0.387 -0.021 -0.240 0.455 RESID 117 (R): -1.866 0.061 0.330 -0.591 0.303 0.700 RESID 118 (V): 0.507 0.076 0.024 -0.587 0.856 0.265 RESID 119 (R): 2.574 -0.056 0.041 -0.117 0.214 0.494 RESID 120 (E): -1.577 -0.003 -0.819 -0.796 0.290 -0.005 RESID 121 (A): -0.191 0.341 -1.467 -1.905 0.405 -0.652 RESID 122 (E): -0.186 -0.061 -1.850 -1.277 1.071 0.143 RESID 123 (R): 0.886 0.103 -1.529 -0.345 0.512 0.200 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 109 Average Difference: 0.120 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 125 Average Difference: -0.039 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 108 Average Difference: -0.134 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 120 Average Difference: -0.228 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 114 Average Difference: -0.292 +/- 0.925 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 109 Average Difference: -0.245 +/- 0.462 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.049 0.089 RESID 4 (E): C 179.152 179.152 177.470 1.682 RESID 4 (E): CA 59.566 59.566 59.219 0.347 RESID 4 (E): CB 29.407 29.407 29.192 0.215 RESID 5 (L): N 121.360 121.360 117.516 3.844 RESID 5 (L): HA 4.195 4.195 4.007 0.188 RESID 5 (L): C 178.179 178.179 178.237 -0.058 RESID 5 (L): CA 57.830 57.830 57.432 0.398 RESID 5 (L): CB 41.630 41.630 41.293 0.337 RESID 5 (L): H 7.877 7.877 7.689 0.188 RESID 6 (L): N 118.058 118.058 118.855 -0.797 RESID 6 (L): HA 3.919 3.919 3.807 0.112 RESID 6 (L): C 180.274 180.274 179.105 1.169 RESID 6 (L): CA 58.221 58.221 57.818 0.403 RESID 6 (L): CB 40.684 40.684 41.031 -0.347 RESID 6 (L): H 7.685 7.685 7.839 -0.154 RESID 7 (D): N 120.662 120.662 117.530 3.132 RESID 7 (D): HA 4.416 4.416 4.361 0.055 RESID 7 (D): C 178.738 178.738 177.556 1.182 RESID 7 (D): CA 57.519 57.519 56.931 0.588 RESID 7 (D): CB 40.167 40.167 40.993 -0.826 RESID 7 (D): H 8.427 8.427 7.845 0.582 RESID 8 (A): N 122.612 122.612 122.987 -0.375 RESID 8 (A): HA 4.146 4.146 3.964 0.182 RESID 8 (A): C 180.787 180.787 179.474 1.313 RESID 8 (A): CA 55.165 55.165 55.120 0.045 RESID 8 (A): CB 17.711 17.711 18.552 -0.841 RESID 8 (A): H 7.847 7.847 7.499 0.348 RESID 9 (L): N 116.977 116.977 117.922 -0.945 RESID 9 (L): HA 4.115 4.115 3.834 0.281 RESID 9 (L): C 179.510 179.510 179.338 0.172 RESID 9 (L): CA 57.468 57.468 57.997 -0.529 RESID 9 (L): CB 41.203 41.203 41.602 -0.400 RESID 9 (L): H 8.256 8.256 7.612 0.644 RESID 10 (T): N 118.764 118.764 115.571 3.193 RESID 10 (T): HA 4.487 4.487 3.894 0.593 RESID 10 (T): C 176.567 176.567 177.286 -0.719 RESID 10 (T): CA 68.768 68.768 66.505 2.263 RESID 10 (T): CB 66.961 66.961 68.657 -1.696 RESID 10 (T): H 8.218 8.218 7.381 0.837 RESID 11 (I): N 122.555 122.555 121.052 1.503 RESID 11 (I): HA 3.779 3.779 3.677 0.102 RESID 11 (I): C 177.793 177.793 177.763 0.030 RESID 11 (I): CA 64.695 64.695 64.979 -0.284 RESID 11 (I): CB 37.856 37.856 37.462 0.394 RESID 11 (I): H 7.632 7.632 7.720 -0.088 RESID 12 (L): N 120.469 120.469 118.782 1.687 RESID 12 (L): HA 4.065 4.065 4.019 0.046 RESID 12 (L): C 179.139 179.139 178.780 0.359 RESID 12 (L): CA 57.944 57.944 57.070 0.874 RESID 12 (L): CB 42.170 42.170 40.915 1.255 RESID 12 (L): H 7.951 7.951 7.762 0.189 RESID 13 (E): N 119.669 119.669 119.337 0.332 RESID 13 (E): HA 4.183 4.183 4.005 0.178 RESID 13 (E): C 179.007 179.007 177.470 1.537 RESID 13 (E): CA 59.703 59.703 58.917 0.786 RESID 13 (E): CB 30.110 30.110 29.202 0.908 RESID 13 (E): H 8.003 8.003 7.904 0.099 RESID 14 (K): N 118.935 118.935 117.592 1.343 RESID 14 (K): HA 4.124 4.124 4.115 0.009 RESID 14 (K): CA 58.847 58.847 57.353 1.494 RESID 14 (K): CB 33.053 33.053 32.697 0.356 RESID 14 (K): H 7.862 7.862 7.308 0.554 RESID 15 (E): HA 3.693 3.693 4.186 -0.493 RESID 15 (E): CA 56.688 56.688 56.616 0.072 RESID 15 (E): CB 32.204 32.204 30.335 1.869 RESID 16 (K): HA 4.678 4.678 4.447 0.231 RESID 16 (K): CA 55.135 55.135 56.031 -0.896 RESID 16 (K): CB 34.049 34.049 33.990 0.059 RESID 17 (G): CA 46.541 46.541 45.612 0.929 RESID 18 (I): N 115.364 115.364 115.154 0.210 RESID 18 (I): HA 4.079 4.079 4.599 -0.520 RESID 18 (I): C 174.751 174.751 174.038 0.713 RESID 18 (I): CA 60.333 60.333 58.545 1.788 RESID 18 (I): CB 39.044 39.044 40.821 -1.777 RESID 18 (I): H 8.203 8.203 7.406 0.797 RESID 19 (S): N 119.891 119.891 115.707 4.184 RESID 19 (S): HA 4.362 4.362 4.862 -0.500 RESID 19 (S): CA 58.476 58.476 56.885 1.591 RESID 19 (S): CB 63.533 63.533 64.683 -1.149 RESID 19 (S): H 8.253 8.253 8.328 -0.075 RESID 20 (K): N 124.782 124.782 126.501 -1.719 RESID 20 (K): HA 4.137 4.137 4.109 0.028 RESID 20 (K): C 177.889 177.889 177.710 0.179 RESID 20 (K): CA 59.485 59.485 58.635 0.850 RESID 20 (K): CB 32.711 32.711 31.962 0.749 RESID 20 (K): H 8.918 8.918 8.922 -0.004 RESID 21 (E): N 117.831 117.831 119.246 -1.415 RESID 21 (E): HA 3.957 3.957 4.038 -0.081 RESID 21 (E): C 178.822 178.822 178.595 0.227 RESID 21 (E): CA 59.529 59.529 58.740 0.789 RESID 21 (E): CB 29.237 29.237 29.121 0.116 RESID 21 (E): H 8.361 8.361 7.792 0.569 RESID 22 (I): N 118.690 118.690 119.120 -0.430 RESID 22 (I): HA 3.884 3.884 3.937 -0.053 RESID 22 (I): C 179.247 179.247 178.136 1.111 RESID 22 (I): CA 63.735 63.735 63.800 -0.065 RESID 22 (I): CB 37.415 37.415 38.119 -0.704 RESID 22 (I): H 7.353 7.353 7.444 -0.091 RESID 23 (I): N 120.880 120.880 121.655 -0.775 RESID 23 (I): HA 3.733 3.733 3.717 0.016 RESID 23 (I): C 177.817 177.817 177.637 0.180 RESID 23 (I): CA 64.172 64.172 63.575 0.597 RESID 23 (I): CB 36.473 36.473 36.702 -0.229 RESID 23 (I): H 7.571 7.571 7.562 0.009 RESID 24 (I): N 121.460 121.460 119.870 1.590 RESID 24 (I): HA 3.486 3.486 3.576 -0.090 RESID 24 (I): C 177.759 177.759 177.855 -0.096 RESID 24 (I): CA 66.641 66.641 66.088 0.553 RESID 24 (I): CB 37.307 37.307 37.394 -0.087 RESID 24 (I): H 8.709 8.709 7.762 0.947 RESID 25 (E): N 119.323 119.323 117.789 1.534 RESID 25 (E): HA 4.177 4.177 4.031 0.146 RESID 25 (E): C 179.348 179.348 178.765 0.583 RESID 25 (E): CA 59.951 59.951 59.231 0.720 RESID 25 (E): CB 29.340 29.340 28.899 0.441 RESID 25 (E): H 8.048 8.048 8.191 -0.143 RESID 26 (A): N 122.390 122.390 122.483 -0.093 RESID 26 (A): HA 4.325 4.325 4.147 0.178 RESID 26 (A): C 181.440 181.440 179.770 1.670 RESID 26 (A): CA 54.935 54.935 54.757 0.178 RESID 26 (A): CB 17.834 17.834 18.351 -0.517 RESID 26 (A): H 7.768 7.768 7.795 -0.027 RESID 27 (I): N 122.342 122.342 120.143 2.199 RESID 27 (I): HA 3.575 3.575 3.614 -0.039 RESID 27 (I): C 177.541 177.541 177.738 -0.197 RESID 27 (I): CA 66.536 66.536 65.856 0.680 RESID 27 (I): CB 37.886 37.886 37.947 -0.061 RESID 27 (I): H 8.805 8.805 7.844 0.961 RESID 28 (E): N 120.188 120.188 119.374 0.814 RESID 28 (E): HA 3.687 3.687 3.968 -0.281 RESID 28 (E): C 178.707 178.707 178.890 -0.183 RESID 28 (E): CA 61.458 61.458 59.568 1.890 RESID 28 (E): CB 29.624 29.624 28.873 0.751 RESID 28 (E): H 8.882 8.882 7.828 1.054 RESID 29 (A): N 119.293 119.293 121.651 -2.358 RESID 29 (A): HA 4.214 4.214 4.103 0.111 RESID 29 (A): C 181.200 181.200 179.708 1.492 RESID 29 (A): CA 55.435 55.435 54.698 0.737 RESID 29 (A): CB 18.090 18.090 17.971 0.119 RESID 29 (A): H 8.065 8.065 7.827 0.238 RESID 30 (A): N 121.729 121.729 121.972 -0.243 RESID 30 (A): HA 4.307 4.307 4.146 0.161 RESID 30 (A): C 181.315 181.315 179.523 1.792 RESID 30 (A): CA 54.594 54.594 54.662 -0.068 RESID 30 (A): CB 18.704 18.704 18.377 0.328 RESID 30 (A): H 8.099 8.099 7.670 0.429 RESID 31 (L): N 120.900 120.900 120.946 -0.046 RESID 31 (L): HA 4.347 4.347 4.045 0.302 RESID 31 (L): C 179.137 179.137 179.220 -0.083 RESID 31 (L): CA 57.569 57.569 59.255 -1.686 RESID 31 (L): CB 42.353 42.353 41.947 0.406 RESID 31 (L): H 8.863 8.863 7.846 1.017 RESID 32 (I): N 122.410 122.410 118.266 4.144 RESID 32 (I): HA 3.699 3.699 3.676 0.023 RESID 32 (I): C 178.303 178.303 177.626 0.677 RESID 32 (I): CA 66.066 66.066 65.260 0.806 RESID 32 (I): CB 37.882 37.882 37.915 -0.033 RESID 32 (I): H 8.234 8.234 8.297 -0.063 RESID 33 (S): N 114.201 114.201 115.454 -1.253 RESID 33 (S): HA 4.311 4.311 4.198 0.113 RESID 33 (S): C 177.012 177.012 176.660 0.352 RESID 33 (S): CA 61.860 61.860 61.633 0.228 RESID 33 (S): CB 62.508 62.508 63.150 -0.642 RESID 33 (S): H 7.558 7.558 7.699 -0.141 RESID 34 (A): N 122.893 122.893 124.261 -1.368 RESID 34 (A): HA 4.215 4.215 4.160 0.055 RESID 34 (A): C 180.814 180.814 179.759 1.055 RESID 34 (A): CA 55.283 55.283 54.768 0.515 RESID 34 (A): CB 18.273 18.273 18.372 -0.099 RESID 34 (A): H 8.409 8.409 8.230 0.179 RESID 35 (Y): N 120.259 120.259 119.833 0.426 RESID 35 (Y): HA 4.393 4.393 4.419 -0.026 RESID 35 (Y): C 177.892 177.892 177.647 0.245 RESID 35 (Y): CA 63.071 63.071 60.399 2.672 RESID 35 (Y): CB 38.021 38.021 39.001 -0.980 RESID 35 (Y): H 8.975 8.975 8.374 0.601 RESID 36 (K): N 120.942 120.942 121.184 -0.242 RESID 36 (K): HA 4.032 4.032 4.069 -0.037 RESID 36 (K): C 177.797 177.797 178.949 -1.152 RESID 36 (K): CA 59.900 59.900 59.313 0.587 RESID 36 (K): CB 32.429 32.429 32.168 0.261 RESID 36 (K): H 8.654 8.654 8.178 0.476 RESID 37 (R): N 115.139 115.139 117.482 -2.343 RESID 37 (R): HA 4.101 4.101 4.036 0.065 RESID 37 (R): C 177.517 177.517 178.113 -0.596 RESID 37 (R): CA 58.276 58.276 58.684 -0.409 RESID 37 (R): CB 31.014 31.014 29.839 1.175 RESID 37 (R): H 8.138 8.138 7.705 0.433 RESID 38 (N): N 112.555 112.555 116.400 -3.845 RESID 38 (N): HA 4.540 4.540 4.233 0.307 RESID 38 (N): C 173.994 173.994 174.929 -0.935 RESID 38 (N): CA 54.722 54.722 55.050 -0.328 RESID 38 (N): CB 42.077 42.077 38.942 3.135 RESID 38 (N): H 7.426 7.426 7.545 -0.119 RESID 39 (F): N 116.711 116.711 116.772 -0.061 RESID 39 (F): HA 4.569 4.569 4.723 -0.154 RESID 39 (F): CA 58.913 58.913 56.584 2.329 RESID 39 (F): CB 39.781 39.781 38.765 1.016 RESID 39 (F): H 7.959 7.959 7.624 0.335 RESID 40 (N): HA 4.018 4.018 4.503 -0.485 RESID 40 (N): CA 58.944 58.944 55.729 3.215 RESID 41 (Q): HA 4.298 4.298 4.415 -0.117 RESID 41 (Q): C 175.237 175.237 175.739 -0.502 RESID 41 (Q): CA 57.360 57.360 56.858 0.502 RESID 41 (Q): CB 28.724 28.724 27.739 0.985 RESID 42 (A): N 120.514 120.514 122.003 -1.489 RESID 42 (A): HA 4.622 4.622 4.411 0.211 RESID 42 (A): C 175.922 175.922 176.471 -0.549 RESID 42 (A): CA 51.841 51.841 52.142 -0.301 RESID 42 (A): CB 21.576 21.576 20.220 1.356 RESID 42 (A): H 7.817 7.817 8.102 -0.285 RESID 43 (Q): N 117.594 117.594 114.974 2.620 RESID 43 (Q): HA 4.265 4.265 4.526 -0.261 RESID 43 (Q): C 174.942 174.942 173.564 1.378 RESID 43 (Q): CA 57.047 57.047 55.306 1.741 RESID 43 (Q): CB 30.863 30.863 31.602 -0.739 RESID 43 (Q): H 7.400 7.400 7.517 -0.117 RESID 44 (N): N 120.467 120.467 119.842 0.625 RESID 44 (N): HA 5.005 5.005 4.728 0.277 RESID 44 (N): C 174.365 174.365 174.210 0.155 RESID 44 (N): CA 52.381 52.381 52.730 -0.349 RESID 44 (N): CB 38.177 38.177 39.164 -0.987 RESID 44 (N): H 9.123 9.123 8.570 0.553 RESID 45 (V): N 115.479 115.479 116.044 -0.565 RESID 45 (V): HA 5.376 5.376 4.260 1.116 RESID 45 (V): C 174.908 174.908 173.667 1.241 RESID 45 (V): CA 59.022 59.022 62.418 -3.396 RESID 45 (V): CB 35.776 35.776 34.985 0.791 RESID 45 (V): H 7.732 7.732 8.111 -0.379 RESID 46 (R): N 121.146 121.146 125.869 -4.723 RESID 46 (R): HA 4.566 4.566 4.862 -0.296 RESID 46 (R): C 173.790 173.790 174.322 -0.532 RESID 46 (R): CA 54.762 54.762 53.928 0.834 RESID 46 (R): CB 33.946 33.946 32.113 1.833 RESID 46 (R): H 8.850 8.850 9.128 -0.278 RESID 47 (V): N 122.339 122.339 125.060 -2.721 RESID 47 (V): HA 4.741 4.741 4.554 0.187 RESID 47 (V): C 173.541 173.541 175.969 -2.428 RESID 47 (V): CA 60.893 60.893 61.455 -0.562 RESID 47 (V): CB 33.563 33.563 33.049 0.514 RESID 47 (V): H 8.444 8.444 8.546 -0.102 RESID 48 (D): N 127.701 127.701 126.290 1.411 RESID 48 (D): HA 4.946 4.946 4.921 0.025 RESID 48 (D): C 173.744 173.744 174.617 -0.873 RESID 48 (D): CA 52.651 52.651 52.998 -0.347 RESID 48 (D): CB 45.225 45.225 43.924 1.301 RESID 48 (D): H 9.068 9.068 8.553 0.515 RESID 49 (L): N 130.945 130.945 127.053 3.892 RESID 49 (L): HA 4.774 4.774 4.590 0.184 RESID 49 (L): C 174.531 174.531 175.708 -1.177 RESID 49 (L): CA 54.337 54.337 54.483 -0.146 RESID 49 (L): CB 43.192 43.192 43.704 -0.512 RESID 49 (L): H 9.369 9.369 7.981 1.388 RESID 50 (N): N 126.268 126.268 122.998 3.270 RESID 50 (N): HA 4.629 4.629 5.029 -0.400 RESID 50 (N): C 176.602 176.602 175.232 1.370 RESID 50 (N): CA 54.048 54.048 52.743 1.305 RESID 50 (N): CB 39.891 39.891 39.963 -0.072 RESID 50 (N): H 8.672 8.672 8.457 0.215 RESID 51 (R): N 125.897 125.897 124.065 1.832 RESID 51 (R): HA 3.789 3.789 4.212 -0.423 RESID 51 (R): C 175.681 175.681 176.239 -0.558 RESID 51 (R): CA 58.162 58.162 58.523 -0.361 RESID 51 (R): CB 29.944 29.944 29.854 0.090 RESID 51 (R): H 8.984 8.984 8.803 0.181 RESID 52 (E): N 116.733 116.733 117.544 -0.811 RESID 52 (E): HA 4.368 4.368 4.128 0.240 RESID 52 (E): C 178.049 178.049 177.275 0.774 RESID 52 (E): CA 58.048 58.048 58.337 -0.289 RESID 52 (E): CB 30.716 30.716 29.183 1.533 RESID 52 (E): H 8.541 8.541 8.278 0.263 RESID 53 (T): N 106.556 106.556 111.996 -5.440 RESID 53 (T): HA 4.424 4.424 4.537 -0.113 RESID 53 (T): C 176.352 176.352 174.812 1.540 RESID 53 (T): CA 61.320 61.320 60.827 0.493 RESID 53 (T): CB 71.220 71.220 69.890 1.330 RESID 53 (T): H 8.085 8.085 7.596 0.489 RESID 54 (G): N 111.843 111.843 110.165 1.678 RESID 54 (G): C 172.690 172.690 174.438 -1.748 RESID 54 (G): CA 45.417 45.417 46.267 -0.850 RESID 54 (G): H 8.330 8.330 7.627 0.703 RESID 55 (S): N 113.844 113.844 114.004 -0.160 RESID 55 (S): HA 4.279 4.279 4.639 -0.360 RESID 55 (S): C 174.127 174.127 173.135 0.992 RESID 55 (S): CA 59.229 59.229 57.905 1.324 RESID 55 (S): CB 63.939 63.939 65.364 -1.425 RESID 55 (S): H 7.653 7.653 7.604 0.049 RESID 56 (I): N 125.286 125.286 119.842 5.444 RESID 56 (I): HA 5.082 5.082 4.592 0.490 RESID 56 (I): C 175.346 175.346 174.224 1.122 RESID 56 (I): CA 59.967 59.967 60.534 -0.567 RESID 56 (I): CB 40.165 40.165 42.203 -2.038 RESID 56 (I): H 8.478 8.478 8.458 0.020 RESID 57 (R): N 126.332 126.332 127.332 -1.000 RESID 57 (R): HA 4.740 4.740 4.605 0.135 RESID 57 (R): C 173.921 173.921 173.646 0.275 RESID 57 (R): CA 54.311 54.311 53.833 0.478 RESID 57 (R): CB 35.805 35.805 33.256 2.549 RESID 57 (R): H 8.590 8.590 8.271 0.319 RESID 58 (V): N 120.987 120.987 123.089 -2.102 RESID 58 (V): HA 4.334 4.334 4.017 0.317 RESID 58 (V): C 174.204 174.204 174.012 0.192 RESID 58 (V): CA 60.861 60.861 61.659 -0.798 RESID 58 (V): CB 33.383 33.383 32.178 1.205 RESID 58 (V): H 8.585 8.585 8.223 0.362 RESID 59 (F): N 124.913 124.913 126.438 -1.525 RESID 59 (F): HA 5.046 5.046 5.409 -0.363 RESID 59 (F): C 174.446 174.446 174.413 0.033 RESID 59 (F): CA 56.695 56.695 55.206 1.489 RESID 59 (F): CB 42.779 42.779 43.349 -0.570 RESID 59 (F): H 8.920 8.920 8.551 0.369 RESID 60 (A): N 124.035 124.035 123.336 0.699 RESID 60 (A): HA 5.102 5.102 4.804 0.298 RESID 60 (A): C 176.017 176.017 176.846 -0.829 RESID 60 (A): CA 50.083 50.083 50.700 -0.617 RESID 60 (A): CB 22.400 22.400 20.288 2.112 RESID 60 (A): H 9.457 9.457 8.714 0.743 RESID 61 (R): N 121.530 121.530 125.212 -3.682 RESID 61 (R): HA 4.958 4.958 4.749 0.209 RESID 61 (R): C 176.737 176.737 175.767 0.970 RESID 61 (R): CA 55.375 55.375 55.977 -0.602 RESID 61 (R): CB 31.230 31.230 30.650 0.580 RESID 61 (R): H 8.447 8.447 8.739 -0.292 RESID 62 (K): N 124.784 124.784 125.281 -0.497 RESID 62 (K): HA 4.709 4.709 4.463 0.246 RESID 62 (K): C 173.899 173.899 175.007 -1.108 RESID 62 (K): CA 54.812 54.812 55.089 -0.277 RESID 62 (K): CB 37.147 37.147 35.472 1.675 RESID 62 (K): H 9.137 9.137 8.141 0.996 RESID 63 (D): N 122.552 122.552 124.970 -2.418 RESID 63 (D): HA 4.877 4.877 4.631 0.246 RESID 63 (D): C 175.560 175.560 176.339 -0.779 RESID 63 (D): CA 54.576 54.576 54.838 -0.262 RESID 63 (D): CB 42.841 42.841 41.333 1.508 RESID 63 (D): H 8.334 8.334 8.816 -0.482 RESID 64 (V): N 123.109 123.109 127.142 -4.033 RESID 64 (V): HA 4.557 4.557 4.569 -0.012 RESID 64 (V): C 177.260 177.260 175.278 1.982 RESID 64 (V): CA 62.268 62.268 63.028 -0.760 RESID 64 (V): CB 30.348 30.348 31.374 -1.026 RESID 64 (V): H 8.693 8.693 8.059 0.634 RESID 65 (V): N 122.320 122.320 123.739 -1.419 RESID 65 (V): HA 4.939 4.939 4.549 0.390 RESID 65 (V): C 174.754 174.754 174.783 -0.029 RESID 65 (V): CA 59.173 59.173 59.819 -0.646 RESID 65 (V): CB 36.289 36.289 35.021 1.268 RESID 65 (V): H 8.656 8.656 8.644 0.012 RESID 66 (D): N 119.805 119.805 121.789 -1.984 RESID 66 (D): HA 4.499 4.499 4.383 0.116 RESID 66 (D): C 176.565 176.565 176.401 0.164 RESID 66 (D): CA 57.236 57.236 56.934 0.302 RESID 66 (D): CB 41.662 41.662 41.173 0.489 RESID 66 (D): H 8.628 8.628 8.812 -0.184 RESID 67 (E): N 117.604 117.604 116.174 1.430 RESID 67 (E): HA 4.350 4.350 4.457 -0.107 RESID 67 (E): C 173.736 173.736 175.275 -1.539 RESID 67 (E): CA 55.203 55.203 54.678 0.524 RESID 67 (E): CB 32.240 32.240 32.795 -0.555 RESID 67 (E): H 7.525 7.525 7.903 -0.378 RESID 68 (V): N 125.774 125.774 122.963 2.811 RESID 68 (V): HA 3.578 3.578 3.847 -0.269 RESID 68 (V): C 175.885 175.885 175.532 0.353 RESID 68 (V): CA 63.397 63.397 64.232 -0.835 RESID 68 (V): CB 32.452 32.452 31.651 0.801 RESID 68 (V): H 8.573 8.573 8.413 0.160 RESID 69 (Y): N 129.859 129.859 126.901 2.958 RESID 69 (Y): HA 4.642 4.642 4.567 0.075 RESID 69 (Y): C 176.100 176.100 175.526 0.574 RESID 69 (Y): CA 59.092 59.092 59.469 -0.377 RESID 69 (Y): CB 39.830 39.830 40.143 -0.313 RESID 69 (Y): H 9.801 9.801 8.569 1.232 RESID 70 (D): N 120.204 120.204 120.157 0.047 RESID 70 (D): HA 4.772 4.772 4.879 -0.107 RESID 70 (D): C 176.622 176.622 175.832 0.790 RESID 70 (D): CA 52.885 52.885 53.322 -0.437 RESID 70 (D): CB 41.878 41.878 41.749 0.129 RESID 70 (D): H 8.348 8.348 8.067 0.281 RESID 71 (Q): N 125.440 125.440 125.453 -0.013 RESID 71 (Q): HA 4.315 4.315 4.148 0.167 RESID 71 (Q): C 175.819 175.819 176.702 -0.883 RESID 71 (Q): CA 57.914 57.914 57.811 0.103 RESID 71 (Q): CB 28.307 28.307 28.974 -0.666 RESID 71 (Q): H 9.097 9.097 8.763 0.334 RESID 72 (R): N 116.306 116.306 116.134 0.172 RESID 72 (R): HA 4.252 4.252 4.158 0.094 RESID 72 (R): C 178.087 178.087 175.253 2.834 RESID 72 (R): CA 58.532 58.532 57.515 1.017 RESID 72 (R): CB 30.143 30.143 30.843 -0.700 RESID 72 (R): H 8.534 8.534 8.138 0.396 RESID 73 (L): N 116.734 116.734 113.270 3.464 RESID 73 (L): HA 4.621 4.621 4.651 -0.030 RESID 73 (L): C 175.946 175.946 174.897 1.049 RESID 73 (L): CA 55.250 55.250 55.445 -0.195 RESID 73 (L): CB 46.960 46.960 44.127 2.833 RESID 73 (L): H 7.460 7.460 7.200 0.260 RESID 74 (E): N 118.787 118.787 122.088 -3.301 RESID 74 (E): HA 5.403 5.403 4.721 0.682 RESID 74 (E): C 173.709 173.709 174.541 -0.832 RESID 74 (E): CA 54.914 54.914 55.730 -0.816 RESID 74 (E): CB 35.053 35.053 33.328 1.725 RESID 74 (E): H 7.752 7.752 8.016 -0.264 RESID 75 (I): N 119.803 119.803 121.900 -2.097 RESID 75 (I): HA 4.507 4.507 4.386 0.121 RESID 75 (I): C 172.126 172.126 174.073 -1.947 RESID 75 (I): CA 58.664 58.664 60.541 -1.877 RESID 75 (I): CB 42.560 42.560 41.826 0.734 RESID 75 (I): H 8.975 8.975 8.600 0.375 RESID 76 (S): N 123.236 123.236 124.330 -1.094 RESID 76 (S): HA 4.505 4.505 4.853 -0.348 RESID 76 (S): C 176.145 176.145 176.112 0.033 RESID 76 (S): CA 58.108 58.108 58.632 -0.524 RESID 76 (S): CB 65.000 65.000 63.580 1.420 RESID 76 (S): H 8.810 8.810 8.692 0.118 RESID 77 (I): N 120.629 120.629 126.802 -6.173 RESID 77 (I): HA 3.935 3.935 3.763 0.172 RESID 77 (I): C 175.806 175.806 176.827 -1.021 RESID 77 (I): CA 61.928 61.928 63.729 -1.801 RESID 77 (I): CB 38.031 38.031 38.270 -0.239 RESID 77 (I): H 8.321 8.321 8.093 0.228 RESID 78 (E): N 121.032 121.032 117.210 3.822 RESID 78 (E): HA 4.082 4.082 3.994 0.088 RESID 78 (E): C 179.829 179.829 178.306 1.523 RESID 78 (E): CA 60.180 60.180 59.250 0.930 RESID 78 (E): CB 28.988 28.988 28.711 0.277 RESID 78 (E): H 8.222 8.222 8.480 -0.258 RESID 79 (E): N 120.710 120.710 121.238 -0.528 RESID 79 (E): HA 4.012 4.012 4.109 -0.097 RESID 79 (E): C 180.339 180.339 178.968 1.371 RESID 79 (E): CA 59.332 59.332 58.651 0.681 RESID 79 (E): CB 29.317 29.317 29.223 0.094 RESID 79 (E): H 7.908 7.908 7.659 0.249 RESID 80 (A): N 122.879 122.879 122.017 0.862 RESID 80 (A): HA 3.966 3.966 4.116 -0.150 RESID 80 (A): C 179.833 179.833 179.968 -0.135 RESID 80 (A): CA 55.881 55.881 55.001 0.880 RESID 80 (A): CB 18.870 18.870 18.052 0.818 RESID 80 (A): H 9.132 9.132 7.993 1.139 RESID 81 (Q): N 115.829 115.829 116.623 -0.794 RESID 81 (Q): HA 4.749 4.749 4.338 0.411 RESID 81 (Q): C 178.126 178.126 178.028 0.098 RESID 81 (Q): CA 57.682 57.682 58.011 -0.329 RESID 81 (Q): CB 27.307 27.307 28.656 -1.349 RESID 81 (Q): H 8.709 8.709 7.777 0.932 RESID 82 (G): N 105.531 105.531 106.750 -1.219 RESID 82 (G): C 174.917 174.917 175.014 -0.097 RESID 82 (G): CA 45.915 45.915 46.545 -0.630 RESID 82 (G): H 7.479 7.479 8.026 -0.547 RESID 83 (I): N 122.828 122.828 113.767 9.061 RESID 83 (I): HA 3.970 3.970 4.447 -0.477 RESID 83 (I): C 177.209 177.209 175.571 1.638 RESID 83 (I): CA 64.305 64.305 61.667 2.638 RESID 83 (I): CB 38.452 38.452 40.210 -1.758 RESID 83 (I): H 7.634 7.634 7.537 0.097 RESID 84 (H): N 118.927 118.927 120.011 -1.084 RESID 84 (H): HA 4.713 4.713 4.962 -0.249 RESID 84 (H): CA 55.487 55.487 54.529 0.958 RESID 84 (H): CB 33.506 33.506 32.475 1.031 RESID 84 (H): H 8.155 8.155 8.404 -0.249 RESID 85 (P): HA 4.456 4.456 4.586 -0.130 RESID 85 (P): C 177.357 177.357 177.303 0.054 RESID 85 (P): CA 64.475 64.475 64.132 0.343 RESID 85 (P): CB 32.489 32.489 32.165 0.324 RESID 86 (E): N 116.314 116.314 116.791 -0.477 RESID 86 (E): HA 4.286 4.286 4.075 0.211 RESID 86 (E): C 177.624 177.624 177.121 0.503 RESID 86 (E): CA 56.619 56.619 57.136 -0.517 RESID 86 (E): CB 29.389 29.389 28.983 0.406 RESID 86 (E): H 8.938 8.938 7.930 1.008 RESID 87 (Y): N 119.773 119.773 120.078 -0.305 RESID 87 (Y): HA 4.744 4.744 4.199 0.545 RESID 87 (Y): C 174.533 174.533 176.206 -1.673 RESID 87 (Y): CA 59.117 59.117 59.378 -0.261 RESID 87 (Y): CB 38.859 38.859 39.001 -0.142 RESID 87 (Y): H 7.447 7.447 7.331 0.116 RESID 88 (M): N 118.298 118.298 116.956 1.342 RESID 88 (M): HA 4.770 4.770 4.658 0.112 RESID 88 (M): C 175.638 175.638 174.291 1.347 RESID 88 (M): CA 53.133 53.133 54.298 -1.165 RESID 88 (M): CB 37.102 37.102 35.930 1.172 RESID 88 (M): H 9.023 9.023 8.154 0.869 RESID 89 (V): N 120.157 120.157 124.319 -4.162 RESID 89 (V): HA 3.330 3.330 3.763 -0.433 RESID 89 (V): C 177.432 177.432 177.237 0.195 RESID 89 (V): CA 65.675 65.675 63.590 2.085 RESID 89 (V): CB 31.321 31.321 30.240 1.081 RESID 89 (V): H 8.313 8.313 8.601 -0.288 RESID 90 (G): N 116.935 116.935 116.424 0.511 RESID 90 (G): C 175.196 175.196 174.280 0.916 RESID 90 (G): CA 44.685 44.685 44.849 -0.164 RESID 90 (G): H 8.551 8.551 8.833 -0.282 RESID 91 (D): N 121.616 121.616 122.511 -0.895 RESID 91 (D): HA 4.790 4.790 4.953 -0.163 RESID 91 (D): C 174.431 174.431 174.932 -0.501 RESID 91 (D): CA 55.011 55.011 53.897 1.114 RESID 91 (D): CB 42.079 42.079 42.979 -0.900 RESID 91 (D): H 8.073 8.073 8.159 -0.086 RESID 92 (V): N 118.919 118.919 114.246 4.673 RESID 92 (V): HA 4.709 4.709 4.882 -0.173 RESID 92 (V): C 175.602 175.602 174.465 1.137 RESID 92 (V): CA 61.527 61.527 60.065 1.462 RESID 92 (V): CB 34.110 34.110 34.799 -0.689 RESID 92 (V): H 8.216 8.216 8.159 0.057 RESID 93 (V): N 123.922 123.922 124.073 -0.151 RESID 93 (V): HA 4.231 4.231 4.173 0.058 RESID 93 (V): C 174.105 174.105 174.322 -0.217 RESID 93 (V): CA 59.644 59.644 59.280 0.364 RESID 93 (V): CB 34.661 34.661 35.140 -0.479 RESID 93 (V): H 8.812 8.812 7.993 0.819 RESID 94 (E): N 123.605 123.605 128.644 -5.039 RESID 94 (E): HA 5.347 5.347 5.050 0.297 RESID 94 (E): C 175.708 175.708 175.549 0.159 RESID 94 (E): CA 54.979 54.979 55.079 -0.100 RESID 94 (E): CB 31.612 31.612 31.204 0.408 RESID 94 (E): H 8.312 8.312 8.177 0.135 RESID 95 (I): N 123.581 123.581 124.993 -1.412 RESID 95 (I): HA 4.601 4.601 4.506 0.095 RESID 95 (I): C 175.081 175.081 176.199 -1.118 RESID 95 (I): CA 58.601 58.601 59.843 -1.242 RESID 95 (I): CB 41.727 41.727 41.064 0.663 RESID 95 (I): H 9.045 9.045 7.966 1.079 RESID 96 (E): N 128.094 128.094 126.915 1.179 RESID 96 (E): HA 4.098 4.098 4.173 -0.075 RESID 96 (E): C 176.845 176.845 175.988 0.857 RESID 96 (E): CA 57.853 57.853 58.475 -0.622 RESID 96 (E): CB 28.323 28.323 29.424 -1.101 RESID 96 (E): H 9.256 9.256 8.984 0.272 RESID 97 (V): N 118.446 118.446 124.190 -5.744 RESID 97 (V): HA 4.568 4.568 4.239 0.329 RESID 97 (V): C 175.051 175.051 175.077 -0.026 RESID 97 (V): CA 59.796 59.796 61.065 -1.269 RESID 97 (V): CB 32.399 32.399 32.938 -0.540 RESID 97 (V): H 8.609 8.609 8.881 -0.272 RESID 98 (T): N 119.118 119.118 117.427 1.691 RESID 98 (T): HA 3.320 3.320 3.948 -0.628 RESID 98 (T): CA 61.628 61.628 59.250 2.378 RESID 98 (T): CB 70.031 70.031 69.261 0.770 RESID 98 (T): H 7.396 7.396 7.520 -0.124 RESID 99 (P): HA 4.458 4.458 4.655 -0.197 RESID 99 (P): CA 62.348 62.348 62.514 -0.167 RESID 99 (P): CB 33.182 33.182 32.577 0.605 RESID 100 (K): HA 4.126 4.126 4.099 0.027 RESID 100 (K): CA 58.773 58.773 58.251 0.522 RESID 100 (K): CB 32.195 32.195 32.194 0.001 RESID 101 (D): HA 4.924 4.924 4.793 0.131 RESID 101 (D): C 176.884 176.884 176.265 0.619 RESID 101 (D): CA 54.134 54.134 52.999 1.135 RESID 101 (D): CB 40.272 40.272 40.709 -0.437 RESID 102 (F): N 118.703 118.703 121.163 -2.460 RESID 102 (F): HA 4.295 4.295 4.218 0.077 RESID 102 (F): C 176.477 176.477 177.172 -0.695 RESID 102 (F): CA 60.748 60.748 60.025 0.723 RESID 102 (F): CB 39.667 39.667 39.244 0.423 RESID 102 (F): H 7.862 7.862 7.695 0.167 RESID 103 (G): CA 47.430 47.430 47.325 0.105 RESID 104 (R): N 121.819 121.819 121.082 0.737 RESID 104 (R): HA 4.176 4.176 4.203 -0.027 RESID 104 (R): C 178.912 178.912 178.709 0.203 RESID 104 (R): CA 59.235 59.235 57.558 1.677 RESID 104 (R): CB 30.000 30.000 29.907 0.094 RESID 104 (R): H 7.809 7.809 7.575 0.234 RESID 105 (I): N 120.331 120.331 120.349 -0.018 RESID 105 (I): HA 3.836 3.836 3.551 0.285 RESID 105 (I): C 179.206 179.206 177.395 1.811 RESID 105 (I): CA 63.025 63.025 64.892 -1.867 RESID 105 (I): CB 38.127 38.127 37.159 0.968 RESID 105 (I): H 7.203 7.203 7.402 -0.199 RESID 106 (A): N 124.867 124.867 122.457 2.410 RESID 106 (A): HA 3.665 3.665 3.572 0.093 RESID 106 (A): C 178.590 178.590 178.883 -0.293 RESID 106 (A): CA 54.842 54.842 55.396 -0.554 RESID 106 (A): CB 18.659 18.659 17.677 0.982 RESID 106 (A): H 8.813 8.813 8.299 0.514 RESID 107 (A): N 119.597 119.597 120.352 -0.755 RESID 107 (A): HA 4.014 4.014 4.005 0.009 RESID 107 (A): C 180.214 180.214 179.684 0.530 RESID 107 (A): CA 55.454 55.454 54.752 0.702 RESID 107 (A): CB 18.260 18.260 18.043 0.217 RESID 107 (A): H 8.012 8.012 7.719 0.293 RESID 108 (Q): N 116.896 116.896 118.085 -1.189 RESID 108 (Q): HA 4.054 4.054 4.037 0.017 RESID 108 (Q): C 178.784 178.784 178.403 0.381 RESID 108 (Q): CA 58.705 58.705 58.924 -0.219 RESID 108 (Q): CB 28.647 28.647 28.728 -0.081 RESID 108 (Q): H 7.498 7.498 7.808 -0.310 RESID 109 (T): N 117.495 117.495 116.050 1.445 RESID 109 (T): HA 3.917 3.917 4.301 -0.384 RESID 109 (T): C 175.732 175.732 176.116 -0.384 RESID 109 (T): CA 66.989 66.989 65.920 1.069 RESID 109 (T): CB 68.766 68.766 68.929 -0.163 RESID 109 (T): H 8.203 8.203 8.124 0.079 RESID 110 (A): N 122.308 122.308 124.521 -2.213 RESID 110 (A): HA 3.854 3.854 4.072 -0.218 RESID 110 (A): C 178.380 178.380 178.861 -0.481 RESID 110 (A): CA 55.903 55.903 55.067 0.836 RESID 110 (A): CB 18.524 18.524 18.390 0.134 RESID 110 (A): H 8.668 8.668 8.402 0.266 RESID 111 (K): N 115.552 115.552 118.152 -2.600 RESID 111 (K): HA 3.923 3.923 3.979 -0.056 RESID 111 (K): C 179.111 179.111 178.318 0.793 RESID 111 (K): CA 59.825 59.825 59.142 0.683 RESID 111 (K): CB 32.251 32.251 31.741 0.510 RESID 111 (K): H 7.642 7.642 8.348 -0.706 RESID 112 (Q): N 120.178 120.178 118.122 2.056 RESID 112 (Q): HA 4.060 4.060 4.119 -0.059 RESID 112 (Q): C 178.355 178.355 178.405 -0.050 RESID 112 (Q): CA 59.240 59.240 58.166 1.073 RESID 112 (Q): CB 28.250 28.250 28.496 -0.246 RESID 112 (Q): H 7.798 7.798 7.593 0.205 RESID 113 (V): N 119.799 119.799 121.120 -1.321 RESID 113 (V): HA 3.705 3.705 4.057 -0.352 RESID 113 (V): C 178.303 178.303 178.295 0.008 RESID 113 (V): CA 66.277 66.277 65.938 0.339 RESID 113 (V): CB 31.954 31.954 31.855 0.099 RESID 113 (V): H 8.105 8.105 7.622 0.483 RESID 114 (V): N 118.265 118.265 116.563 1.702 RESID 114 (V): HA 3.392 3.392 3.621 -0.229 RESID 114 (V): C 177.360 177.360 177.738 -0.378 RESID 114 (V): CA 67.832 67.832 67.080 0.752 RESID 114 (V): CB 31.801 31.801 31.289 0.512 RESID 114 (V): H 8.180 8.180 7.928 0.252 RESID 115 (T): N 113.460 113.460 115.055 -1.595 RESID 115 (T): HA 3.856 3.856 4.027 -0.171 RESID 115 (T): C 176.529 176.529 176.694 -0.165 RESID 115 (T): CA 66.706 66.706 66.171 0.535 RESID 115 (T): CB 69.008 69.008 68.563 0.445 RESID 115 (T): H 8.143 8.143 7.567 0.576 RESID 116 (Q): N 120.129 120.129 121.192 -1.063 RESID 116 (Q): HA 4.054 4.054 4.087 -0.033 RESID 116 (Q): C 178.100 178.100 178.383 -0.283 RESID 116 (Q): CA 58.950 58.950 59.324 -0.374 RESID 116 (Q): CB 28.244 28.244 28.520 -0.276 RESID 116 (Q): H 7.936 7.936 7.340 0.596 RESID 117 (R): N 117.838 117.838 119.493 -1.655 RESID 117 (R): HA 4.174 4.174 4.070 0.104 RESID 117 (R): C 179.138 179.138 178.612 0.526 RESID 117 (R): CA 57.461 57.461 58.370 -0.909 RESID 117 (R): CB 29.548 29.548 29.371 0.177 RESID 117 (R): H 8.240 8.240 8.409 -0.169 RESID 118 (V): N 120.278 120.278 119.277 1.001 RESID 118 (V): HA 3.709 3.709 3.682 0.027 RESID 118 (V): C 177.597 177.597 178.217 -0.620 RESID 118 (V): CA 66.246 66.246 66.544 -0.298 RESID 118 (V): CB 31.785 31.785 31.032 0.753 RESID 118 (V): H 8.480 8.480 7.557 0.923 RESID 119 (R): N 120.197 120.197 119.007 1.190 RESID 119 (R): HA 4.173 4.173 4.147 0.026 RESID 119 (R): C 178.864 178.864 179.224 -0.360 RESID 119 (R): CA 58.772 58.772 59.143 -0.371 RESID 119 (R): CB 29.873 29.873 30.102 -0.229 RESID 119 (R): H 7.899 7.899 7.668 0.231 RESID 120 (E): N 118.768 118.768 120.387 -1.619 RESID 120 (E): HA 4.110 4.110 4.003 0.107 RESID 120 (E): C 177.823 177.823 178.798 -0.975 RESID 120 (E): CA 58.223 58.223 59.350 -1.127 RESID 120 (E): CB 29.854 29.854 29.568 0.286 RESID 120 (E): H 8.084 8.084 7.791 0.293 RESID 121 (A): N 121.984 121.984 121.324 0.660 RESID 121 (A): HA 4.296 4.296 3.995 0.301 RESID 121 (A): C 178.586 178.586 179.844 -1.258 RESID 121 (A): CA 53.475 53.475 55.096 -1.621 RESID 121 (A): CB 18.856 18.856 18.320 0.536 RESID 121 (A): H 7.810 7.810 8.285 -0.475 RESID 122 (E): N 118.229 118.229 116.361 1.868 RESID 122 (E): HA 4.241 4.241 4.083 0.158 RESID 122 (E): C 176.839 176.839 178.494 -1.655 RESID 122 (E): CA 57.118 57.118 57.780 -0.662 RESID 122 (E): CB 30.018 30.018 29.732 0.286 RESID 122 (E): H 7.938 7.938 7.671 0.267 RESID 123 (R): N 120.601 120.601 119.193 1.408 RESID 123 (R): HA 4.348 4.348 4.168 0.180 RESID 123 (R): C 176.071 176.071 176.541 -0.470 RESID 123 (R): CA 56.510 56.510 56.405 0.105 RESID 123 (R): CB 30.765 30.765 30.888 -0.123 RESID 123 (R): H 7.977 7.977 7.743 0.234 N HA C CA CB H RESID 5 (L): 3.844 0.188 -0.058 0.398 0.337 0.188 RESID 6 (L): -0.797 0.112 1.169 0.403 -0.347 -0.154 RESID 7 (D): 3.132 0.055 1.182 0.588 -0.826 0.582 RESID 8 (A): -0.375 0.182 1.313 0.045 -0.841 0.348 RESID 9 (L): -0.945 0.281 0.172 -0.529 -0.400 0.644 RESID 10 (T): 3.193 0.593 -0.719 2.263 -1.696 0.837 RESID 11 (I): 1.503 0.102 0.030 -0.284 0.394 -0.088 RESID 12 (L): 1.687 0.046 0.359 0.874 1.255 0.189 RESID 13 (E): 0.332 0.178 1.537 0.786 0.908 0.099 RESID 14 (K): 1.343 0.009 ----- 1.494 0.356 0.554 RESID 15 (E): ----- -0.493 ----- 0.072 1.869 ----- RESID 16 (K): ----- 0.231 ----- -0.896 0.059 ----- RESID 17 (G): ----- ----- ----- 0.929 ----- ----- RESID 18 (I): 0.210 -0.520 0.713 1.788 -1.777 0.797 RESID 19 (S): 4.184 -0.500 ----- 1.591 -1.149 -0.075 RESID 20 (K): -1.719 0.028 0.179 0.850 0.749 -0.004 RESID 21 (E): -1.415 -0.081 0.227 0.789 0.116 0.569 RESID 22 (I): -0.430 -0.053 1.111 -0.065 -0.704 -0.091 RESID 23 (I): -0.775 0.016 0.180 0.597 -0.229 0.009 RESID 24 (I): 1.590 -0.090 -0.096 0.553 -0.087 0.947 RESID 25 (E): 1.534 0.146 0.583 0.720 0.441 -0.143 RESID 26 (A): -0.093 0.178 1.670 0.178 -0.517 -0.027 RESID 27 (I): 2.199 -0.039 -0.197 0.680 -0.061 0.961 RESID 28 (E): 0.814 -0.281 -0.183 1.890 0.751 1.054 RESID 29 (A): -2.358 0.111 1.492 0.737 0.119 0.238 RESID 30 (A): -0.243 0.161 1.792 -0.068 0.328 0.429 RESID 31 (L): -0.046 0.302 -0.083 -1.686 0.406 1.017 RESID 32 (I): 4.144 0.023 0.677 0.806 -0.033 -0.063 RESID 33 (S): -1.253 0.113 0.352 0.228 -0.642 -0.141 RESID 34 (A): -1.368 0.055 1.055 0.515 -0.099 0.179 RESID 35 (Y): 0.426 -0.026 0.245 2.672 -0.980 0.601 RESID 36 (K): -0.242 -0.037 -1.152 0.587 0.261 0.476 RESID 37 (R): -2.343 0.065 -0.596 -0.409 1.175 0.433 RESID 38 (N): -3.845 0.307 -0.935 -0.328 3.135 -0.119 RESID 39 (F): -0.061 -0.154 ----- 2.329 1.016 0.335 RESID 40 (N): ----- -0.485 ----- 3.215 ----- ----- RESID 41 (Q): ----- -0.117 -0.502 0.502 0.985 ----- RESID 42 (A): -1.489 0.211 -0.549 -0.301 1.356 -0.285 RESID 43 (Q): 2.620 -0.261 1.378 1.741 -0.739 -0.117 RESID 44 (N): 0.625 0.277 0.155 -0.349 -0.987 0.553 RESID 45 (V): -0.565 1.116 1.241 -3.396 0.791 -0.379 RESID 46 (R): -4.723 -0.296 -0.532 0.834 1.833 -0.278 RESID 47 (V): -2.721 0.187 -2.428 -0.562 0.514 -0.102 RESID 48 (D): 1.411 0.025 -0.873 -0.347 1.301 0.515 RESID 49 (L): 3.892 0.184 -1.177 -0.146 -0.512 1.388 RESID 50 (N): 3.270 -0.400 1.370 1.305 -0.072 0.215 RESID 51 (R): 1.832 -0.423 -0.558 -0.361 0.090 0.181 RESID 52 (E): -0.811 0.240 0.774 -0.289 1.533 0.263 RESID 53 (T): -5.440 -0.113 1.540 0.493 1.330 0.489 RESID 54 (G): 1.678 ----- -1.748 -0.850 ----- 0.703 RESID 55 (S): -0.160 -0.360 0.992 1.324 -1.425 0.049 RESID 56 (I): 5.444 0.490 1.122 -0.567 -2.038 0.020 RESID 57 (R): -1.000 0.135 0.275 0.478 2.549 0.319 RESID 58 (V): -2.102 0.317 0.192 -0.798 1.205 0.362 RESID 59 (F): -1.525 -0.363 0.033 1.489 -0.570 0.369 RESID 60 (A): 0.699 0.298 -0.829 -0.617 2.112 0.743 RESID 61 (R): -3.682 0.209 0.970 -0.602 0.580 -0.292 RESID 62 (K): -0.497 0.246 -1.108 -0.277 1.675 0.996 RESID 63 (D): -2.418 0.246 -0.779 -0.262 1.508 -0.482 RESID 64 (V): -4.033 -0.012 1.982 -0.760 -1.026 0.634 RESID 65 (V): -1.419 0.390 -0.029 -0.646 1.268 0.012 RESID 66 (D): -1.984 0.116 0.164 0.302 0.489 -0.184 RESID 67 (E): 1.430 -0.107 -1.539 0.524 -0.555 -0.378 RESID 68 (V): 2.811 -0.269 0.353 -0.835 0.801 0.160 RESID 69 (Y): 2.958 0.075 0.574 -0.377 -0.313 1.232 RESID 70 (D): 0.047 -0.107 0.790 -0.437 0.129 0.281 RESID 71 (Q): -0.013 0.167 -0.883 0.103 -0.666 0.334 RESID 72 (R): 0.172 0.094 2.834 1.017 -0.700 0.396 RESID 73 (L): 3.464 -0.030 1.049 -0.195 2.833 0.260 RESID 74 (E): -3.301 0.682 -0.832 -0.816 1.725 -0.264 RESID 75 (I): -2.097 0.121 -1.947 -1.877 0.734 0.375 RESID 76 (S): -1.094 -0.348 0.033 -0.524 1.420 0.118 RESID 77 (I): -6.173 0.172 -1.021 -1.801 -0.239 0.228 RESID 78 (E): 3.822 0.088 1.523 0.930 0.277 -0.258 RESID 79 (E): -0.528 -0.097 1.371 0.681 0.094 0.249 RESID 80 (A): 0.862 -0.150 -0.135 0.880 0.818 1.139 RESID 81 (Q): -0.794 0.411 0.098 -0.329 -1.349 0.932 RESID 82 (G): -1.219 ----- -0.097 -0.630 ----- -0.547 RESID 83 (I): 9.061 -0.477 1.638 2.638 -1.758 0.097 RESID 84 (H): -1.084 -0.249 ----- 0.958 1.031 -0.249 RESID 85 (P): ----- -0.130 0.054 0.343 0.324 ----- RESID 86 (E): -0.477 0.211 0.503 -0.517 0.406 1.008 RESID 87 (Y): -0.305 0.545 -1.673 -0.261 -0.142 0.116 RESID 88 (M): 1.342 0.112 1.347 -1.165 1.172 0.869 RESID 89 (V): -4.162 -0.433 0.195 2.085 1.081 -0.288 RESID 90 (G): 0.511 ----- 0.916 -0.164 ----- -0.282 RESID 91 (D): -0.895 -0.163 -0.501 1.114 -0.900 -0.086 RESID 92 (V): 4.673 -0.173 1.137 1.462 -0.689 0.057 RESID 93 (V): -0.151 0.058 -0.217 0.364 -0.479 0.819 RESID 94 (E): -5.039 0.297 0.159 -0.100 0.408 0.135 RESID 95 (I): -1.412 0.095 -1.118 -1.242 0.663 1.079 RESID 96 (E): 1.179 -0.075 0.857 -0.622 -1.101 0.272 RESID 97 (V): -5.744 0.329 -0.026 -1.269 -0.540 -0.272 RESID 98 (T): 1.691 -0.628 ----- 2.378 0.770 -0.124 RESID 99 (P): ----- -0.197 ----- -0.167 0.605 ----- RESID 100 (K): ----- 0.027 ----- 0.522 0.001 ----- RESID 101 (D): ----- 0.131 0.619 1.135 -0.437 ----- RESID 102 (F): -2.460 0.077 -0.695 0.723 0.423 0.167 RESID 103 (G): ----- ----- ----- 0.105 ----- ----- RESID 104 (R): 0.737 -0.027 0.203 1.677 0.094 0.234 RESID 105 (I): -0.018 0.285 1.811 -1.867 0.968 -0.199 RESID 106 (A): 2.410 0.093 -0.293 -0.554 0.982 0.514 RESID 107 (A): -0.755 0.009 0.530 0.702 0.217 0.293 RESID 108 (Q): -1.189 0.017 0.381 -0.219 -0.081 -0.310 RESID 109 (T): 1.445 -0.384 -0.384 1.069 -0.163 0.079 RESID 110 (A): -2.213 -0.218 -0.481 0.836 0.134 0.266 RESID 111 (K): -2.600 -0.056 0.793 0.683 0.510 -0.706 RESID 112 (Q): 2.056 -0.059 -0.050 1.073 -0.246 0.205 RESID 113 (V): -1.321 -0.352 0.008 0.339 0.099 0.483 RESID 114 (V): 1.702 -0.229 -0.378 0.752 0.512 0.252 RESID 115 (T): -1.595 -0.171 -0.165 0.535 0.445 0.576 RESID 116 (Q): -1.063 -0.033 -0.283 -0.374 -0.276 0.596 RESID 117 (R): -1.655 0.104 0.526 -0.909 0.177 -0.169 RESID 118 (V): 1.001 0.027 -0.620 -0.298 0.753 0.923 RESID 119 (R): 1.190 0.026 -0.360 -0.371 -0.229 0.231 RESID 120 (E): -1.619 0.107 -0.975 -1.127 0.286 0.293 RESID 121 (A): 0.660 0.301 -1.258 -1.621 0.536 -0.475 RESID 122 (E): 1.868 0.158 -1.655 -0.662 0.286 0.267 RESID 123 (R): 1.408 0.180 -0.470 0.105 -0.123 0.234 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 109 Average Difference: 0.034 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 125 Average Difference: -0.046 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 108 Average Difference: -0.158 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 120 Average Difference: -0.220 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 0.971 ppm Count: 114 Average Difference: -0.245 +/- 0.944 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 109 Average Difference: -0.252 +/- 0.432 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.115 0.023 RESID 4 (E): C 179.152 179.152 177.809 1.343 RESID 4 (E): CA 59.566 59.566 58.803 0.763 RESID 4 (E): CB 29.407 29.407 29.238 0.169 RESID 5 (L): N 121.360 121.360 116.989 4.371 RESID 5 (L): HA 4.195 4.195 4.031 0.164 RESID 5 (L): C 178.179 178.179 178.120 0.059 RESID 5 (L): CA 57.830 57.830 57.517 0.314 RESID 5 (L): CB 41.630 41.630 41.383 0.248 RESID 5 (L): H 7.877 7.877 7.998 -0.121 RESID 6 (L): N 118.058 118.058 118.995 -0.937 RESID 6 (L): HA 3.919 3.919 3.906 0.013 RESID 6 (L): C 180.274 180.274 179.083 1.191 RESID 6 (L): CA 58.221 58.221 57.525 0.696 RESID 6 (L): CB 40.684 40.684 41.269 -0.585 RESID 6 (L): H 7.685 7.685 7.465 0.220 RESID 7 (D): N 120.662 120.662 118.392 2.270 RESID 7 (D): HA 4.416 4.416 4.435 -0.019 RESID 7 (D): C 178.738 178.738 177.668 1.070 RESID 7 (D): CA 57.519 57.519 56.423 1.096 RESID 7 (D): CB 40.167 40.167 40.805 -0.638 RESID 7 (D): H 8.427 8.427 7.722 0.705 RESID 8 (A): N 122.612 122.612 122.830 -0.218 RESID 8 (A): HA 4.146 4.146 3.959 0.187 RESID 8 (A): C 180.787 180.787 179.541 1.246 RESID 8 (A): CA 55.165 55.165 55.268 -0.103 RESID 8 (A): CB 17.711 17.711 18.591 -0.880 RESID 8 (A): H 7.847 7.847 7.445 0.402 RESID 9 (L): N 116.977 116.977 117.408 -0.431 RESID 9 (L): HA 4.115 4.115 3.895 0.220 RESID 9 (L): C 179.510 179.510 179.301 0.209 RESID 9 (L): CA 57.468 57.468 57.829 -0.361 RESID 9 (L): CB 41.203 41.203 41.641 -0.438 RESID 9 (L): H 8.256 8.256 7.603 0.653 RESID 10 (T): N 118.764 118.764 116.261 2.503 RESID 10 (T): HA 4.487 4.487 3.842 0.645 RESID 10 (T): C 176.567 176.567 176.800 -0.233 RESID 10 (T): CA 68.768 68.768 66.791 1.977 RESID 10 (T): CB 66.961 66.961 68.659 -1.698 RESID 10 (T): H 8.218 8.218 7.348 0.870 RESID 11 (I): N 122.555 122.555 120.179 2.376 RESID 11 (I): HA 3.779 3.779 3.732 0.047 RESID 11 (I): C 177.793 177.793 178.049 -0.256 RESID 11 (I): CA 64.695 64.695 64.858 -0.163 RESID 11 (I): CB 37.856 37.856 37.615 0.241 RESID 11 (I): H 7.632 7.632 7.814 -0.182 RESID 12 (L): N 120.469 120.469 117.641 2.828 RESID 12 (L): HA 4.065 4.065 4.134 -0.069 RESID 12 (L): C 179.139 179.139 178.942 0.197 RESID 12 (L): CA 57.944 57.944 57.022 0.922 RESID 12 (L): CB 42.170 42.170 41.208 0.962 RESID 12 (L): H 7.951 7.951 7.671 0.280 RESID 13 (E): N 119.669 119.669 119.484 0.185 RESID 13 (E): HA 4.183 4.183 4.050 0.133 RESID 13 (E): C 179.007 179.007 177.328 1.679 RESID 13 (E): CA 59.703 59.703 58.620 1.083 RESID 13 (E): CB 30.110 30.110 29.164 0.946 RESID 13 (E): H 8.003 8.003 7.810 0.193 RESID 14 (K): N 118.935 118.935 117.622 1.313 RESID 14 (K): HA 4.124 4.124 4.077 0.047 RESID 14 (K): CA 58.847 58.847 57.784 1.063 RESID 14 (K): CB 33.053 33.053 32.571 0.482 RESID 14 (K): H 7.862 7.862 7.318 0.544 RESID 15 (E): HA 3.693 3.693 4.307 -0.614 RESID 15 (E): CA 56.688 56.688 55.884 0.804 RESID 15 (E): CB 32.204 32.204 30.182 2.022 RESID 16 (K): HA 4.678 4.678 4.414 0.264 RESID 16 (K): CA 55.135 55.135 55.726 -0.591 RESID 16 (K): CB 34.049 34.049 33.140 0.909 RESID 17 (G): CA 46.541 46.541 45.215 1.326 RESID 18 (I): N 115.364 115.364 120.910 -5.546 RESID 18 (I): HA 4.079 4.079 4.218 -0.139 RESID 18 (I): C 174.751 174.751 175.246 -0.495 RESID 18 (I): CA 60.333 60.333 60.087 0.246 RESID 18 (I): CB 39.044 39.044 37.925 1.119 RESID 18 (I): H 8.203 8.203 7.770 0.433 RESID 19 (S): N 119.891 119.891 122.470 -2.579 RESID 19 (S): HA 4.362 4.362 4.573 -0.211 RESID 19 (S): CA 58.476 58.476 58.174 0.302 RESID 19 (S): CB 63.533 63.533 63.902 -0.369 RESID 19 (S): H 8.253 8.253 8.714 -0.461 RESID 20 (K): N 124.782 124.782 127.340 -2.558 RESID 20 (K): HA 4.137 4.137 4.160 -0.023 RESID 20 (K): C 177.889 177.889 177.462 0.427 RESID 20 (K): CA 59.485 59.485 58.927 0.558 RESID 20 (K): CB 32.711 32.711 32.231 0.480 RESID 20 (K): H 8.918 8.918 8.987 -0.069 RESID 21 (E): N 117.831 117.831 118.654 -0.823 RESID 21 (E): HA 3.957 3.957 4.067 -0.110 RESID 21 (E): C 178.822 178.822 178.819 0.003 RESID 21 (E): CA 59.529 59.529 59.259 0.270 RESID 21 (E): CB 29.237 29.237 29.244 -0.007 RESID 21 (E): H 8.361 8.361 8.597 -0.236 RESID 22 (I): N 118.690 118.690 118.041 0.649 RESID 22 (I): HA 3.884 3.884 3.911 -0.027 RESID 22 (I): C 179.247 179.247 177.542 1.705 RESID 22 (I): CA 63.735 63.735 63.845 -0.110 RESID 22 (I): CB 37.415 37.415 37.920 -0.505 RESID 22 (I): H 7.353 7.353 7.454 -0.101 RESID 23 (I): N 120.880 120.880 120.850 0.030 RESID 23 (I): HA 3.733 3.733 3.738 -0.005 RESID 23 (I): C 177.817 177.817 177.881 -0.064 RESID 23 (I): CA 64.172 64.172 63.414 0.758 RESID 23 (I): CB 36.473 36.473 36.976 -0.503 RESID 23 (I): H 7.571 7.571 7.436 0.135 RESID 24 (I): N 121.460 121.460 119.837 1.623 RESID 24 (I): HA 3.486 3.486 3.563 -0.077 RESID 24 (I): C 177.759 177.759 177.893 -0.134 RESID 24 (I): CA 66.641 66.641 66.235 0.406 RESID 24 (I): CB 37.307 37.307 37.432 -0.125 RESID 24 (I): H 8.709 8.709 8.199 0.510 RESID 25 (E): N 119.323 119.323 117.954 1.369 RESID 25 (E): HA 4.177 4.177 4.046 0.131 RESID 25 (E): C 179.348 179.348 178.752 0.596 RESID 25 (E): CA 59.951 59.951 59.352 0.599 RESID 25 (E): CB 29.340 29.340 29.035 0.305 RESID 25 (E): H 8.048 8.048 8.008 0.040 RESID 26 (A): N 122.390 122.390 122.111 0.279 RESID 26 (A): HA 4.325 4.325 4.132 0.193 RESID 26 (A): C 181.440 181.440 179.543 1.897 RESID 26 (A): CA 54.935 54.935 54.690 0.246 RESID 26 (A): CB 17.834 17.834 18.402 -0.568 RESID 26 (A): H 7.768 7.768 7.853 -0.085 RESID 27 (I): N 122.342 122.342 120.109 2.233 RESID 27 (I): HA 3.575 3.575 3.661 -0.086 RESID 27 (I): C 177.541 177.541 177.725 -0.184 RESID 27 (I): CA 66.536 66.536 65.705 0.831 RESID 27 (I): CB 37.886 37.886 38.157 -0.271 RESID 27 (I): H 8.805 8.805 7.642 1.163 RESID 28 (E): N 120.188 120.188 119.739 0.449 RESID 28 (E): HA 3.687 3.687 3.986 -0.299 RESID 28 (E): C 178.707 178.707 178.846 -0.139 RESID 28 (E): CA 61.458 61.458 59.639 1.819 RESID 28 (E): CB 29.624 29.624 28.731 0.893 RESID 28 (E): H 8.882 8.882 7.894 0.988 RESID 29 (A): N 119.293 119.293 121.633 -2.340 RESID 29 (A): HA 4.214 4.214 4.008 0.206 RESID 29 (A): C 181.200 181.200 179.314 1.886 RESID 29 (A): CA 55.435 55.435 54.970 0.465 RESID 29 (A): CB 18.090 18.090 18.323 -0.233 RESID 29 (A): H 8.065 8.065 7.929 0.136 RESID 30 (A): N 121.729 121.729 121.899 -0.170 RESID 30 (A): HA 4.307 4.307 4.192 0.115 RESID 30 (A): C 181.315 181.315 179.565 1.750 RESID 30 (A): CA 54.594 54.594 54.735 -0.141 RESID 30 (A): CB 18.704 18.704 18.259 0.445 RESID 30 (A): H 8.099 8.099 7.236 0.863 RESID 31 (L): N 120.900 120.900 120.624 0.276 RESID 31 (L): HA 4.347 4.347 4.146 0.201 RESID 31 (L): C 179.137 179.137 179.271 -0.134 RESID 31 (L): CA 57.569 57.569 58.099 -0.530 RESID 31 (L): CB 42.353 42.353 40.949 1.405 RESID 31 (L): H 8.863 8.863 7.764 1.099 RESID 32 (I): N 122.410 122.410 118.835 3.575 RESID 32 (I): HA 3.699 3.699 3.694 0.005 RESID 32 (I): C 178.303 178.303 177.972 0.331 RESID 32 (I): CA 66.066 66.066 65.296 0.770 RESID 32 (I): CB 37.882 37.882 37.935 -0.053 RESID 32 (I): H 8.234 8.234 8.062 0.172 RESID 33 (S): N 114.201 114.201 115.733 -1.532 RESID 33 (S): HA 4.311 4.311 4.195 0.116 RESID 33 (S): C 177.012 177.012 176.781 0.231 RESID 33 (S): CA 61.860 61.860 61.982 -0.122 RESID 33 (S): CB 62.508 62.508 63.386 -0.878 RESID 33 (S): H 7.558 7.558 7.661 -0.103 RESID 34 (A): N 122.893 122.893 124.865 -1.972 RESID 34 (A): HA 4.215 4.215 4.076 0.139 RESID 34 (A): C 180.814 180.814 179.454 1.360 RESID 34 (A): CA 55.283 55.283 55.064 0.219 RESID 34 (A): CB 18.273 18.273 18.217 0.056 RESID 34 (A): H 8.409 8.409 8.376 0.033 RESID 35 (Y): N 120.259 120.259 118.727 1.532 RESID 35 (Y): HA 4.393 4.393 4.300 0.093 RESID 35 (Y): C 177.892 177.892 177.601 0.291 RESID 35 (Y): CA 63.071 63.071 60.969 2.102 RESID 35 (Y): CB 38.021 38.021 38.781 -0.760 RESID 35 (Y): H 8.975 8.975 8.292 0.683 RESID 36 (K): N 120.942 120.942 119.832 1.110 RESID 36 (K): HA 4.032 4.032 4.061 -0.029 RESID 36 (K): C 177.797 177.797 179.269 -1.472 RESID 36 (K): CA 59.900 59.900 59.057 0.843 RESID 36 (K): CB 32.429 32.429 32.313 0.116 RESID 36 (K): H 8.654 8.654 7.909 0.745 RESID 37 (R): N 115.139 115.139 117.906 -2.767 RESID 37 (R): HA 4.101 4.101 4.066 0.035 RESID 37 (R): C 177.517 177.517 177.850 -0.333 RESID 37 (R): CA 58.276 58.276 58.644 -0.368 RESID 37 (R): CB 31.014 31.014 29.763 1.251 RESID 37 (R): H 8.138 8.138 8.055 0.083 RESID 38 (N): N 112.555 112.555 115.752 -3.197 RESID 38 (N): HA 4.540 4.540 4.338 0.202 RESID 38 (N): C 173.994 173.994 174.930 -0.936 RESID 38 (N): CA 54.722 54.722 54.888 -0.166 RESID 38 (N): CB 42.077 42.077 39.491 2.586 RESID 38 (N): H 7.426 7.426 7.410 0.016 RESID 39 (F): N 116.711 116.711 117.538 -0.827 RESID 39 (F): HA 4.569 4.569 4.666 -0.097 RESID 39 (F): CA 58.913 58.913 56.484 2.429 RESID 39 (F): CB 39.781 39.781 38.788 0.993 RESID 39 (F): H 7.959 7.959 7.489 0.470 RESID 40 (N): HA 4.018 4.018 4.592 -0.574 RESID 40 (N): CA 58.944 58.944 55.272 3.672 RESID 41 (Q): HA 4.298 4.298 4.456 -0.158 RESID 41 (Q): C 175.237 175.237 175.634 -0.397 RESID 41 (Q): CA 57.360 57.360 56.431 0.929 RESID 41 (Q): CB 28.724 28.724 28.174 0.550 RESID 42 (A): N 120.514 120.514 121.027 -0.513 RESID 42 (A): HA 4.622 4.622 4.395 0.227 RESID 42 (A): C 175.922 175.922 176.235 -0.313 RESID 42 (A): CA 51.841 51.841 52.414 -0.573 RESID 42 (A): CB 21.576 21.576 20.187 1.389 RESID 42 (A): H 7.817 7.817 8.104 -0.287 RESID 43 (Q): N 117.594 117.594 116.626 0.968 RESID 43 (Q): HA 4.265 4.265 4.352 -0.087 RESID 43 (Q): C 174.942 174.942 173.628 1.314 RESID 43 (Q): CA 57.047 57.047 55.507 1.540 RESID 43 (Q): CB 30.863 30.863 31.307 -0.444 RESID 43 (Q): H 7.400 7.400 7.460 -0.060 RESID 44 (N): N 120.467 120.467 121.974 -1.507 RESID 44 (N): HA 5.005 5.005 4.612 0.393 RESID 44 (N): C 174.365 174.365 174.258 0.107 RESID 44 (N): CA 52.381 52.381 53.565 -1.184 RESID 44 (N): CB 38.177 38.177 39.250 -1.073 RESID 44 (N): H 9.123 9.123 8.550 0.573 RESID 45 (V): N 115.479 115.479 117.324 -1.845 RESID 45 (V): HA 5.376 5.376 4.290 1.086 RESID 45 (V): C 174.908 174.908 173.320 1.588 RESID 45 (V): CA 59.022 59.022 62.148 -3.127 RESID 45 (V): CB 35.776 35.776 34.980 0.796 RESID 45 (V): H 7.732 7.732 8.133 -0.401 RESID 46 (R): N 121.146 121.146 124.742 -3.596 RESID 46 (R): HA 4.566 4.566 4.859 -0.293 RESID 46 (R): C 173.790 173.790 174.839 -1.049 RESID 46 (R): CA 54.762 54.762 54.825 -0.063 RESID 46 (R): CB 33.946 33.946 32.701 1.245 RESID 46 (R): H 8.850 8.850 8.996 -0.146 RESID 47 (V): N 122.339 122.339 125.942 -3.603 RESID 47 (V): HA 4.741 4.741 4.330 0.411 RESID 47 (V): C 173.541 173.541 175.223 -1.682 RESID 47 (V): CA 60.893 60.893 61.970 -1.077 RESID 47 (V): CB 33.563 33.563 33.018 0.545 RESID 47 (V): H 8.444 8.444 8.538 -0.094 RESID 48 (D): N 127.701 127.701 127.473 0.228 RESID 48 (D): HA 4.946 4.946 4.980 -0.034 RESID 48 (D): C 173.744 173.744 174.627 -0.883 RESID 48 (D): CA 52.651 52.651 52.993 -0.342 RESID 48 (D): CB 45.225 45.225 44.058 1.167 RESID 48 (D): H 9.068 9.068 8.568 0.500 RESID 49 (L): N 130.945 130.945 126.354 4.591 RESID 49 (L): HA 4.774 4.774 4.695 0.079 RESID 49 (L): C 174.531 174.531 175.624 -1.093 RESID 49 (L): CA 54.337 54.337 54.244 0.093 RESID 49 (L): CB 43.192 43.192 44.145 -0.953 RESID 49 (L): H 9.369 9.369 8.598 0.771 RESID 50 (N): N 126.268 126.268 122.954 3.314 RESID 50 (N): HA 4.629 4.629 5.055 -0.426 RESID 50 (N): C 176.602 176.602 175.203 1.399 RESID 50 (N): CA 54.048 54.048 52.856 1.192 RESID 50 (N): CB 39.891 39.891 40.015 -0.124 RESID 50 (N): H 8.672 8.672 8.566 0.106 RESID 51 (R): N 125.897 125.897 124.016 1.881 RESID 51 (R): HA 3.789 3.789 4.232 -0.443 RESID 51 (R): C 175.681 175.681 176.242 -0.561 RESID 51 (R): CA 58.162 58.162 58.469 -0.307 RESID 51 (R): CB 29.944 29.944 29.864 0.080 RESID 51 (R): H 8.984 8.984 8.816 0.168 RESID 52 (E): N 116.733 116.733 118.800 -2.067 RESID 52 (E): HA 4.368 4.368 4.190 0.178 RESID 52 (E): C 178.049 178.049 177.457 0.592 RESID 52 (E): CA 58.048 58.048 58.150 -0.102 RESID 52 (E): CB 30.716 30.716 29.420 1.296 RESID 52 (E): H 8.541 8.541 8.301 0.240 RESID 53 (T): N 106.556 106.556 112.415 -5.859 RESID 53 (T): HA 4.424 4.424 4.516 -0.092 RESID 53 (T): C 176.352 176.352 174.422 1.930 RESID 53 (T): CA 61.320 61.320 60.699 0.621 RESID 53 (T): CB 71.220 71.220 69.359 1.861 RESID 53 (T): H 8.085 8.085 7.543 0.542 RESID 54 (G): N 111.843 111.843 109.842 2.001 RESID 54 (G): C 172.690 172.690 174.229 -1.539 RESID 54 (G): CA 45.417 45.417 46.210 -0.793 RESID 54 (G): H 8.330 8.330 7.705 0.625 RESID 55 (S): N 113.844 113.844 114.120 -0.276 RESID 55 (S): HA 4.279 4.279 4.704 -0.425 RESID 55 (S): C 174.127 174.127 172.877 1.250 RESID 55 (S): CA 59.229 59.229 57.826 1.403 RESID 55 (S): CB 63.939 63.939 65.084 -1.145 RESID 55 (S): H 7.653 7.653 7.528 0.125 RESID 56 (I): N 125.286 125.286 120.094 5.192 RESID 56 (I): HA 5.082 5.082 4.716 0.366 RESID 56 (I): C 175.346 175.346 174.327 1.019 RESID 56 (I): CA 59.967 59.967 60.276 -0.309 RESID 56 (I): CB 40.165 40.165 42.369 -2.204 RESID 56 (I): H 8.478 8.478 8.427 0.051 RESID 57 (R): N 126.332 126.332 126.615 -0.283 RESID 57 (R): HA 4.740 4.740 4.551 0.189 RESID 57 (R): C 173.921 173.921 173.576 0.345 RESID 57 (R): CA 54.311 54.311 53.912 0.399 RESID 57 (R): CB 35.805 35.805 33.206 2.599 RESID 57 (R): H 8.590 8.590 8.435 0.155 RESID 58 (V): N 120.987 120.987 123.324 -2.337 RESID 58 (V): HA 4.334 4.334 4.043 0.291 RESID 58 (V): C 174.204 174.204 173.974 0.230 RESID 58 (V): CA 60.861 60.861 61.665 -0.804 RESID 58 (V): CB 33.383 33.383 31.643 1.740 RESID 58 (V): H 8.585 8.585 8.274 0.311 RESID 59 (F): N 124.913 124.913 126.366 -1.453 RESID 59 (F): HA 5.046 5.046 5.394 -0.348 RESID 59 (F): C 174.446 174.446 174.091 0.355 RESID 59 (F): CA 56.695 56.695 55.218 1.477 RESID 59 (F): CB 42.779 42.779 43.281 -0.502 RESID 59 (F): H 8.920 8.920 8.520 0.400 RESID 60 (A): N 124.035 124.035 122.865 1.170 RESID 60 (A): HA 5.102 5.102 4.845 0.257 RESID 60 (A): C 176.017 176.017 176.152 -0.135 RESID 60 (A): CA 50.083 50.083 50.432 -0.349 RESID 60 (A): CB 22.400 22.400 21.158 1.242 RESID 60 (A): H 9.457 9.457 8.735 0.722 RESID 61 (R): N 121.530 121.530 124.371 -2.841 RESID 61 (R): HA 4.958 4.958 4.863 0.095 RESID 61 (R): C 176.737 176.737 175.748 0.989 RESID 61 (R): CA 55.375 55.375 55.764 -0.389 RESID 61 (R): CB 31.230 31.230 30.588 0.642 RESID 61 (R): H 8.447 8.447 8.815 -0.368 RESID 62 (K): N 124.784 124.784 126.165 -1.381 RESID 62 (K): HA 4.709 4.709 4.434 0.275 RESID 62 (K): C 173.899 173.899 175.050 -1.151 RESID 62 (K): CA 54.812 54.812 55.403 -0.591 RESID 62 (K): CB 37.147 37.147 34.765 2.382 RESID 62 (K): H 9.137 9.137 8.009 1.128 RESID 63 (D): N 122.552 122.552 124.945 -2.393 RESID 63 (D): HA 4.877 4.877 4.649 0.228 RESID 63 (D): C 175.560 175.560 176.401 -0.841 RESID 63 (D): CA 54.576 54.576 54.478 0.098 RESID 63 (D): CB 42.841 42.841 41.439 1.402 RESID 63 (D): H 8.334 8.334 8.748 -0.414 RESID 64 (V): N 123.109 123.109 127.769 -4.660 RESID 64 (V): HA 4.557 4.557 4.530 0.027 RESID 64 (V): C 177.260 177.260 175.578 1.682 RESID 64 (V): CA 62.268 62.268 63.152 -0.884 RESID 64 (V): CB 30.348 30.348 30.911 -0.563 RESID 64 (V): H 8.693 8.693 8.077 0.616 RESID 65 (V): N 122.320 122.320 123.138 -0.818 RESID 65 (V): HA 4.939 4.939 4.634 0.305 RESID 65 (V): C 174.754 174.754 174.966 -0.212 RESID 65 (V): CA 59.173 59.173 59.797 -0.624 RESID 65 (V): CB 36.289 36.289 35.526 0.763 RESID 65 (V): H 8.656 8.656 8.605 0.051 RESID 66 (D): N 119.805 119.805 122.281 -2.476 RESID 66 (D): HA 4.499 4.499 4.378 0.121 RESID 66 (D): C 176.565 176.565 175.954 0.611 RESID 66 (D): CA 57.236 57.236 56.481 0.755 RESID 66 (D): CB 41.662 41.662 41.173 0.489 RESID 66 (D): H 8.628 8.628 8.844 -0.216 RESID 67 (E): N 117.604 117.604 117.600 0.004 RESID 67 (E): HA 4.350 4.350 4.394 -0.044 RESID 67 (E): C 173.736 173.736 175.263 -1.527 RESID 67 (E): CA 55.203 55.203 55.089 0.114 RESID 67 (E): CB 32.240 32.240 32.327 -0.087 RESID 67 (E): H 7.525 7.525 7.800 -0.275 RESID 68 (V): N 125.774 125.774 123.254 2.520 RESID 68 (V): HA 3.578 3.578 3.893 -0.315 RESID 68 (V): C 175.885 175.885 175.587 0.298 RESID 68 (V): CA 63.397 63.397 63.788 -0.391 RESID 68 (V): CB 32.452 32.452 31.221 1.230 RESID 68 (V): H 8.573 8.573 8.396 0.177 RESID 69 (Y): N 129.859 129.859 126.221 3.638 RESID 69 (Y): HA 4.642 4.642 4.590 0.052 RESID 69 (Y): C 176.100 176.100 175.618 0.482 RESID 69 (Y): CA 59.092 59.092 59.286 -0.194 RESID 69 (Y): CB 39.830 39.830 40.583 -0.753 RESID 69 (Y): H 9.801 9.801 8.407 1.394 RESID 70 (D): N 120.204 120.204 120.246 -0.042 RESID 70 (D): HA 4.772 4.772 4.872 -0.100 RESID 70 (D): C 176.622 176.622 176.131 0.491 RESID 70 (D): CA 52.885 52.885 53.701 -0.816 RESID 70 (D): CB 41.878 41.878 41.270 0.608 RESID 70 (D): H 8.348 8.348 7.742 0.606 RESID 71 (Q): N 125.440 125.440 124.869 0.571 RESID 71 (Q): HA 4.315 4.315 3.997 0.318 RESID 71 (Q): C 175.819 175.819 176.791 -0.972 RESID 71 (Q): CA 57.914 57.914 58.434 -0.520 RESID 71 (Q): CB 28.307 28.307 28.696 -0.389 RESID 71 (Q): H 9.097 9.097 8.839 0.258 RESID 72 (R): N 116.306 116.306 116.243 0.063 RESID 72 (R): HA 4.252 4.252 4.181 0.071 RESID 72 (R): C 178.087 178.087 176.147 1.940 RESID 72 (R): CA 58.532 58.532 57.591 0.941 RESID 72 (R): CB 30.143 30.143 30.688 -0.545 RESID 72 (R): H 8.534 8.534 8.262 0.272 RESID 73 (L): N 116.734 116.734 114.275 2.459 RESID 73 (L): HA 4.621 4.621 4.669 -0.048 RESID 73 (L): C 175.946 175.946 175.132 0.814 RESID 73 (L): CA 55.250 55.250 55.249 0.001 RESID 73 (L): CB 46.960 46.960 44.883 2.077 RESID 73 (L): H 7.460 7.460 7.395 0.065 RESID 74 (E): N 118.787 118.787 121.786 -2.999 RESID 74 (E): HA 5.403 5.403 4.620 0.783 RESID 74 (E): C 173.709 173.709 174.502 -0.793 RESID 74 (E): CA 54.914 54.914 55.811 -0.897 RESID 74 (E): CB 35.053 35.053 33.583 1.470 RESID 74 (E): H 7.752 7.752 8.079 -0.327 RESID 75 (I): N 119.803 119.803 122.695 -2.892 RESID 75 (I): HA 4.507 4.507 4.481 0.026 RESID 75 (I): C 172.126 172.126 173.708 -1.582 RESID 75 (I): CA 58.664 58.664 60.098 -1.434 RESID 75 (I): CB 42.560 42.560 42.026 0.534 RESID 75 (I): H 8.975 8.975 8.514 0.461 RESID 76 (S): N 123.236 123.236 124.354 -1.118 RESID 76 (S): HA 4.505 4.505 5.051 -0.546 RESID 76 (S): C 176.145 176.145 175.801 0.344 RESID 76 (S): CA 58.108 58.108 57.872 0.236 RESID 76 (S): CB 65.000 65.000 64.540 0.460 RESID 76 (S): H 8.810 8.810 8.475 0.335 RESID 77 (I): N 120.629 120.629 125.010 -4.381 RESID 77 (I): HA 3.935 3.935 3.718 0.217 RESID 77 (I): C 175.806 175.806 177.001 -1.195 RESID 77 (I): CA 61.928 61.928 63.352 -1.424 RESID 77 (I): CB 38.031 38.031 38.077 -0.046 RESID 77 (I): H 8.321 8.321 8.102 0.219 RESID 78 (E): N 121.032 121.032 118.188 2.844 RESID 78 (E): HA 4.082 4.082 3.991 0.091 RESID 78 (E): C 179.829 179.829 178.472 1.357 RESID 78 (E): CA 60.180 60.180 59.259 0.921 RESID 78 (E): CB 28.988 28.988 28.927 0.062 RESID 78 (E): H 8.222 8.222 8.233 -0.011 RESID 79 (E): N 120.710 120.710 120.666 0.044 RESID 79 (E): HA 4.012 4.012 4.005 0.007 RESID 79 (E): C 180.339 180.339 178.767 1.572 RESID 79 (E): CA 59.332 59.332 59.015 0.317 RESID 79 (E): CB 29.317 29.317 29.655 -0.338 RESID 79 (E): H 7.908 7.908 7.898 0.010 RESID 80 (A): N 122.879 122.879 120.915 1.964 RESID 80 (A): HA 3.966 3.966 4.018 -0.052 RESID 80 (A): C 179.833 179.833 180.088 -0.255 RESID 80 (A): CA 55.881 55.881 55.310 0.571 RESID 80 (A): CB 18.870 18.870 18.175 0.695 RESID 80 (A): H 9.132 9.132 8.016 1.116 RESID 81 (Q): N 115.829 115.829 116.595 -0.766 RESID 81 (Q): HA 4.749 4.749 4.333 0.416 RESID 81 (Q): C 178.126 178.126 177.930 0.196 RESID 81 (Q): CA 57.682 57.682 57.672 0.010 RESID 81 (Q): CB 27.307 27.307 28.641 -1.334 RESID 81 (Q): H 8.709 8.709 7.859 0.850 RESID 82 (G): N 105.531 105.531 106.972 -1.441 RESID 82 (G): C 174.917 174.917 174.991 -0.074 RESID 82 (G): CA 45.915 45.915 46.743 -0.828 RESID 82 (G): H 7.479 7.479 7.906 -0.427 RESID 83 (I): N 122.828 122.828 113.829 8.999 RESID 83 (I): HA 3.970 3.970 4.439 -0.469 RESID 83 (I): C 177.209 177.209 175.591 1.618 RESID 83 (I): CA 64.305 64.305 61.676 2.629 RESID 83 (I): CB 38.452 38.452 40.159 -1.707 RESID 83 (I): H 7.634 7.634 7.515 0.119 RESID 84 (H): N 118.927 118.927 119.988 -1.061 RESID 84 (H): HA 4.713 4.713 4.956 -0.243 RESID 84 (H): CA 55.487 55.487 54.744 0.743 RESID 84 (H): CB 33.506 33.506 32.732 0.774 RESID 84 (H): H 8.155 8.155 8.300 -0.145 RESID 85 (P): HA 4.456 4.456 4.484 -0.028 RESID 85 (P): C 177.357 177.357 177.375 -0.018 RESID 85 (P): CA 64.475 64.475 64.157 0.318 RESID 85 (P): CB 32.489 32.489 32.159 0.330 RESID 86 (E): N 116.314 116.314 116.782 -0.468 RESID 86 (E): HA 4.286 4.286 4.089 0.197 RESID 86 (E): C 177.624 177.624 177.124 0.500 RESID 86 (E): CA 56.619 56.619 57.201 -0.582 RESID 86 (E): CB 29.389 29.389 29.027 0.362 RESID 86 (E): H 8.938 8.938 7.998 0.940 RESID 87 (Y): N 119.773 119.773 119.555 0.218 RESID 87 (Y): HA 4.744 4.744 4.245 0.499 RESID 87 (Y): C 174.533 174.533 176.259 -1.726 RESID 87 (Y): CA 59.117 59.117 59.300 -0.183 RESID 87 (Y): CB 38.859 38.859 39.116 -0.257 RESID 87 (Y): H 7.447 7.447 7.394 0.053 RESID 88 (M): N 118.298 118.298 117.432 0.866 RESID 88 (M): HA 4.770 4.770 4.655 0.115 RESID 88 (M): C 175.638 175.638 174.241 1.397 RESID 88 (M): CA 53.133 53.133 54.201 -1.068 RESID 88 (M): CB 37.102 37.102 35.902 1.200 RESID 88 (M): H 9.023 9.023 8.172 0.851 RESID 89 (V): N 120.157 120.157 124.022 -3.865 RESID 89 (V): HA 3.330 3.330 3.795 -0.465 RESID 89 (V): C 177.432 177.432 177.283 0.149 RESID 89 (V): CA 65.675 65.675 63.563 2.112 RESID 89 (V): CB 31.321 31.321 30.282 1.038 RESID 89 (V): H 8.313 8.313 8.594 -0.281 RESID 90 (G): N 116.935 116.935 116.224 0.711 RESID 90 (G): C 175.196 175.196 174.251 0.945 RESID 90 (G): CA 44.685 44.685 44.859 -0.174 RESID 90 (G): H 8.551 8.551 8.792 -0.241 RESID 91 (D): N 121.616 121.616 121.252 0.364 RESID 91 (D): HA 4.790 4.790 4.927 -0.137 RESID 91 (D): C 174.431 174.431 174.547 -0.116 RESID 91 (D): CA 55.011 55.011 53.261 1.750 RESID 91 (D): CB 42.079 42.079 42.508 -0.429 RESID 91 (D): H 8.073 8.073 8.112 -0.039 RESID 92 (V): N 118.919 118.919 113.784 5.135 RESID 92 (V): HA 4.709 4.709 4.966 -0.257 RESID 92 (V): C 175.602 175.602 173.859 1.743 RESID 92 (V): CA 61.527 61.527 59.582 1.945 RESID 92 (V): CB 34.110 34.110 34.747 -0.637 RESID 92 (V): H 8.216 8.216 8.156 0.060 RESID 93 (V): N 123.922 123.922 121.919 2.003 RESID 93 (V): HA 4.231 4.231 4.189 0.042 RESID 93 (V): C 174.105 174.105 174.002 0.103 RESID 93 (V): CA 59.644 59.644 59.841 -0.197 RESID 93 (V): CB 34.661 34.661 35.345 -0.684 RESID 93 (V): H 8.812 8.812 7.894 0.918 RESID 94 (E): N 123.605 123.605 128.399 -4.794 RESID 94 (E): HA 5.347 5.347 5.131 0.216 RESID 94 (E): C 175.708 175.708 175.666 0.042 RESID 94 (E): CA 54.979 54.979 55.300 -0.321 RESID 94 (E): CB 31.612 31.612 30.804 0.808 RESID 94 (E): H 8.312 8.312 8.193 0.119 RESID 95 (I): N 123.581 123.581 124.679 -1.098 RESID 95 (I): HA 4.601 4.601 4.411 0.190 RESID 95 (I): C 175.081 175.081 175.602 -0.521 RESID 95 (I): CA 58.601 58.601 59.559 -0.959 RESID 95 (I): CB 41.727 41.727 40.777 0.950 RESID 95 (I): H 9.045 9.045 8.039 1.006 RESID 96 (E): N 128.094 128.094 127.173 0.921 RESID 96 (E): HA 4.098 4.098 4.400 -0.302 RESID 96 (E): C 176.845 176.845 175.866 0.979 RESID 96 (E): CA 57.853 57.853 58.128 -0.275 RESID 96 (E): CB 28.323 28.323 29.382 -1.059 RESID 96 (E): H 9.256 9.256 8.875 0.381 RESID 97 (V): N 118.446 118.446 123.775 -5.329 RESID 97 (V): HA 4.568 4.568 4.252 0.316 RESID 97 (V): C 175.051 175.051 175.007 0.044 RESID 97 (V): CA 59.796 59.796 61.154 -1.358 RESID 97 (V): CB 32.399 32.399 33.645 -1.246 RESID 97 (V): H 8.609 8.609 8.791 -0.182 RESID 98 (T): N 119.118 119.118 117.021 2.097 RESID 98 (T): HA 3.320 3.320 4.003 -0.683 RESID 98 (T): CA 61.628 61.628 58.857 2.771 RESID 98 (T): CB 70.031 70.031 69.135 0.896 RESID 98 (T): H 7.396 7.396 7.554 -0.158 RESID 99 (P): HA 4.458 4.458 4.552 -0.094 RESID 99 (P): CA 62.348 62.348 62.522 -0.174 RESID 99 (P): CB 33.182 33.182 32.600 0.582 RESID 100 (K): HA 4.126 4.126 4.184 -0.058 RESID 100 (K): CA 58.773 58.773 57.696 1.077 RESID 100 (K): CB 32.195 32.195 32.057 0.138 RESID 101 (D): HA 4.924 4.924 4.764 0.160 RESID 101 (D): C 176.884 176.884 176.615 0.269 RESID 101 (D): CA 54.134 54.134 53.072 1.062 RESID 101 (D): CB 40.272 40.272 40.724 -0.452 RESID 102 (F): N 118.703 118.703 121.193 -2.490 RESID 102 (F): HA 4.295 4.295 4.201 0.094 RESID 102 (F): C 176.477 176.477 177.126 -0.649 RESID 102 (F): CA 60.748 60.748 59.944 0.804 RESID 102 (F): CB 39.667 39.667 39.198 0.469 RESID 102 (F): H 7.862 7.862 7.697 0.165 RESID 103 (G): CA 47.430 47.430 47.228 0.202 RESID 104 (R): N 121.819 121.819 120.929 0.890 RESID 104 (R): HA 4.176 4.176 4.185 -0.009 RESID 104 (R): C 178.912 178.912 178.436 0.476 RESID 104 (R): CA 59.235 59.235 58.244 0.991 RESID 104 (R): CB 30.000 30.000 29.745 0.255 RESID 104 (R): H 7.809 7.809 7.403 0.406 RESID 105 (I): N 120.331 120.331 121.705 -1.374 RESID 105 (I): HA 3.836 3.836 3.689 0.147 RESID 105 (I): C 179.206 179.206 177.868 1.338 RESID 105 (I): CA 63.025 63.025 64.720 -1.695 RESID 105 (I): CB 38.127 38.127 37.451 0.676 RESID 105 (I): H 7.203 7.203 7.480 -0.277 RESID 106 (A): N 124.867 124.867 121.669 3.198 RESID 106 (A): HA 3.665 3.665 3.577 0.088 RESID 106 (A): C 178.590 178.590 179.006 -0.416 RESID 106 (A): CA 54.842 54.842 55.105 -0.263 RESID 106 (A): CB 18.659 18.659 17.765 0.894 RESID 106 (A): H 8.813 8.813 8.146 0.667 RESID 107 (A): N 119.597 119.597 120.702 -1.105 RESID 107 (A): HA 4.014 4.014 4.017 -0.003 RESID 107 (A): C 180.214 180.214 179.488 0.726 RESID 107 (A): CA 55.454 55.454 54.677 0.777 RESID 107 (A): CB 18.260 18.260 18.129 0.131 RESID 107 (A): H 8.012 8.012 7.515 0.497 RESID 108 (Q): N 116.896 116.896 118.374 -1.478 RESID 108 (Q): HA 4.054 4.054 4.002 0.052 RESID 108 (Q): C 178.784 178.784 178.381 0.403 RESID 108 (Q): CA 58.705 58.705 59.041 -0.336 RESID 108 (Q): CB 28.647 28.647 28.780 -0.133 RESID 108 (Q): H 7.498 7.498 8.282 -0.784 RESID 109 (T): N 117.495 117.495 116.001 1.494 RESID 109 (T): HA 3.917 3.917 4.116 -0.199 RESID 109 (T): C 175.732 175.732 175.877 -0.145 RESID 109 (T): CA 66.989 66.989 66.073 0.916 RESID 109 (T): CB 68.766 68.766 68.529 0.237 RESID 109 (T): H 8.203 8.203 8.272 -0.069 RESID 110 (A): N 122.308 122.308 125.049 -2.741 RESID 110 (A): HA 3.854 3.854 4.017 -0.163 RESID 110 (A): C 178.380 178.380 178.842 -0.462 RESID 110 (A): CA 55.903 55.903 55.011 0.892 RESID 110 (A): CB 18.524 18.524 18.296 0.228 RESID 110 (A): H 8.668 8.668 7.878 0.790 RESID 111 (K): N 115.552 115.552 118.246 -2.694 RESID 111 (K): HA 3.923 3.923 3.958 -0.035 RESID 111 (K): C 179.111 179.111 178.871 0.240 RESID 111 (K): CA 59.825 59.825 59.372 0.453 RESID 111 (K): CB 32.251 32.251 31.657 0.594 RESID 111 (K): H 7.642 7.642 8.495 -0.853 RESID 112 (Q): N 120.178 120.178 118.863 1.315 RESID 112 (Q): HA 4.060 4.060 4.093 -0.033 RESID 112 (Q): C 178.355 178.355 178.374 -0.019 RESID 112 (Q): CA 59.240 59.240 58.229 1.011 RESID 112 (Q): CB 28.250 28.250 28.405 -0.155 RESID 112 (Q): H 7.798 7.798 7.682 0.116 RESID 113 (V): N 119.799 119.799 120.894 -1.095 RESID 113 (V): HA 3.705 3.705 3.693 0.012 RESID 113 (V): C 178.303 178.303 177.660 0.643 RESID 113 (V): CA 66.277 66.277 66.635 -0.358 RESID 113 (V): CB 31.954 31.954 32.090 -0.136 RESID 113 (V): H 8.105 8.105 7.441 0.664 RESID 114 (V): N 118.265 118.265 116.721 1.544 RESID 114 (V): HA 3.392 3.392 3.612 -0.220 RESID 114 (V): C 177.360 177.360 177.836 -0.476 RESID 114 (V): CA 67.832 67.832 66.703 1.129 RESID 114 (V): CB 31.801 31.801 31.360 0.441 RESID 114 (V): H 8.180 8.180 8.412 -0.232 RESID 115 (T): N 113.460 113.460 114.297 -0.837 RESID 115 (T): HA 3.856 3.856 4.072 -0.216 RESID 115 (T): C 176.529 176.529 176.436 0.093 RESID 115 (T): CA 66.706 66.706 66.017 0.689 RESID 115 (T): CB 69.008 69.008 68.431 0.577 RESID 115 (T): H 8.143 8.143 7.837 0.306 RESID 116 (Q): N 120.129 120.129 121.069 -0.940 RESID 116 (Q): HA 4.054 4.054 4.064 -0.010 RESID 116 (Q): C 178.100 178.100 178.344 -0.244 RESID 116 (Q): CA 58.950 58.950 59.257 -0.307 RESID 116 (Q): CB 28.244 28.244 28.601 -0.357 RESID 116 (Q): H 7.936 7.936 7.544 0.392 RESID 117 (R): N 117.838 117.838 119.229 -1.391 RESID 117 (R): HA 4.174 4.174 4.066 0.108 RESID 117 (R): C 179.138 179.138 178.729 0.409 RESID 117 (R): CA 57.461 57.461 58.184 -0.724 RESID 117 (R): CB 29.548 29.548 29.294 0.254 RESID 117 (R): H 8.240 8.240 8.089 0.150 RESID 118 (V): N 120.278 120.278 119.470 0.808 RESID 118 (V): HA 3.709 3.709 3.668 0.041 RESID 118 (V): C 177.597 177.597 177.937 -0.340 RESID 118 (V): CA 66.246 66.246 66.477 -0.231 RESID 118 (V): CB 31.785 31.785 30.935 0.850 RESID 118 (V): H 8.480 8.480 7.545 0.935 RESID 119 (R): N 120.197 120.197 119.712 0.485 RESID 119 (R): HA 4.173 4.173 4.215 -0.042 RESID 119 (R): C 178.864 178.864 179.237 -0.373 RESID 119 (R): CA 58.772 58.772 59.670 -0.898 RESID 119 (R): CB 29.873 29.873 29.957 -0.084 RESID 119 (R): H 7.899 7.899 7.749 0.150 RESID 120 (E): N 118.768 118.768 119.255 -0.487 RESID 120 (E): HA 4.110 4.110 4.060 0.050 RESID 120 (E): C 177.823 177.823 178.804 -0.981 RESID 120 (E): CA 58.223 58.223 59.011 -0.788 RESID 120 (E): CB 29.854 29.854 29.515 0.339 RESID 120 (E): H 8.084 8.084 7.663 0.420 RESID 121 (A): N 121.984 121.984 121.424 0.560 RESID 121 (A): HA 4.296 4.296 4.112 0.184 RESID 121 (A): C 178.586 178.586 180.064 -1.478 RESID 121 (A): CA 53.475 53.475 54.982 -1.507 RESID 121 (A): CB 18.856 18.856 18.390 0.466 RESID 121 (A): H 7.810 7.810 8.111 -0.301 RESID 122 (E): N 118.229 118.229 116.853 1.376 RESID 122 (E): HA 4.241 4.241 4.057 0.184 RESID 122 (E): C 176.839 176.839 178.713 -1.874 RESID 122 (E): CA 57.118 57.118 58.130 -1.012 RESID 122 (E): CB 30.018 30.018 29.410 0.608 RESID 122 (E): H 7.938 7.938 8.124 -0.186 RESID 123 (R): N 120.601 120.601 119.917 0.684 RESID 123 (R): HA 4.348 4.348 4.142 0.206 RESID 123 (R): C 176.071 176.071 176.501 -0.430 RESID 123 (R): CA 56.510 56.510 57.409 -0.899 RESID 123 (R): CB 30.765 30.765 30.589 0.176 RESID 123 (R): H 7.977 7.977 8.147 -0.170 N HA C CA CB H RESID 5 (L): 4.371 0.164 0.059 0.314 0.248 -0.121 RESID 6 (L): -0.937 0.013 1.191 0.696 -0.585 0.220 RESID 7 (D): 2.270 -0.019 1.070 1.096 -0.638 0.705 RESID 8 (A): -0.218 0.187 1.246 -0.103 -0.880 0.402 RESID 9 (L): -0.431 0.220 0.209 -0.361 -0.438 0.653 RESID 10 (T): 2.503 0.645 -0.233 1.977 -1.698 0.870 RESID 11 (I): 2.376 0.047 -0.256 -0.163 0.241 -0.182 RESID 12 (L): 2.828 -0.069 0.197 0.922 0.962 0.280 RESID 13 (E): 0.185 0.133 1.679 1.083 0.946 0.193 RESID 14 (K): 1.313 0.047 ----- 1.063 0.482 0.544 RESID 15 (E): ----- -0.614 ----- 0.804 2.022 ----- RESID 16 (K): ----- 0.264 ----- -0.591 0.909 ----- RESID 17 (G): ----- ----- ----- 1.326 ----- ----- RESID 18 (I): -5.546 -0.139 -0.495 0.246 1.119 0.433 RESID 19 (S): -2.579 -0.211 ----- 0.302 -0.369 -0.461 RESID 20 (K): -2.558 -0.023 0.427 0.558 0.480 -0.069 RESID 21 (E): -0.823 -0.110 0.003 0.270 -0.007 -0.236 RESID 22 (I): 0.649 -0.027 1.705 -0.110 -0.505 -0.101 RESID 23 (I): 0.030 -0.005 -0.064 0.758 -0.503 0.135 RESID 24 (I): 1.623 -0.077 -0.134 0.406 -0.125 0.510 RESID 25 (E): 1.369 0.131 0.596 0.599 0.305 0.040 RESID 26 (A): 0.279 0.193 1.897 0.246 -0.568 -0.085 RESID 27 (I): 2.233 -0.086 -0.184 0.831 -0.271 1.163 RESID 28 (E): 0.449 -0.299 -0.139 1.819 0.893 0.988 RESID 29 (A): -2.340 0.206 1.886 0.465 -0.233 0.136 RESID 30 (A): -0.170 0.115 1.750 -0.141 0.445 0.863 RESID 31 (L): 0.276 0.201 -0.134 -0.530 1.405 1.099 RESID 32 (I): 3.575 0.005 0.331 0.770 -0.053 0.172 RESID 33 (S): -1.532 0.116 0.231 -0.122 -0.878 -0.103 RESID 34 (A): -1.972 0.139 1.360 0.219 0.056 0.033 RESID 35 (Y): 1.532 0.093 0.291 2.102 -0.760 0.683 RESID 36 (K): 1.110 -0.029 -1.472 0.843 0.116 0.745 RESID 37 (R): -2.767 0.035 -0.333 -0.368 1.251 0.083 RESID 38 (N): -3.197 0.202 -0.936 -0.166 2.586 0.016 RESID 39 (F): -0.827 -0.097 ----- 2.429 0.993 0.470 RESID 40 (N): ----- -0.574 ----- 3.672 ----- ----- RESID 41 (Q): ----- -0.158 -0.397 0.929 0.550 ----- RESID 42 (A): -0.513 0.227 -0.313 -0.573 1.389 -0.287 RESID 43 (Q): 0.968 -0.087 1.314 1.540 -0.444 -0.060 RESID 44 (N): -1.507 0.393 0.107 -1.184 -1.073 0.573 RESID 45 (V): -1.845 1.086 1.588 -3.127 0.796 -0.401 RESID 46 (R): -3.596 -0.293 -1.049 -0.063 1.245 -0.146 RESID 47 (V): -3.603 0.411 -1.682 -1.077 0.545 -0.094 RESID 48 (D): 0.228 -0.034 -0.883 -0.342 1.167 0.500 RESID 49 (L): 4.591 0.079 -1.093 0.093 -0.953 0.771 RESID 50 (N): 3.314 -0.426 1.399 1.192 -0.124 0.106 RESID 51 (R): 1.881 -0.443 -0.561 -0.307 0.080 0.168 RESID 52 (E): -2.067 0.178 0.592 -0.102 1.296 0.240 RESID 53 (T): -5.859 -0.092 1.930 0.621 1.861 0.542 RESID 54 (G): 2.001 ----- -1.539 -0.793 ----- 0.625 RESID 55 (S): -0.276 -0.425 1.250 1.403 -1.145 0.125 RESID 56 (I): 5.192 0.366 1.019 -0.309 -2.204 0.051 RESID 57 (R): -0.283 0.189 0.345 0.399 2.599 0.155 RESID 58 (V): -2.337 0.291 0.230 -0.804 1.740 0.311 RESID 59 (F): -1.453 -0.348 0.355 1.477 -0.502 0.400 RESID 60 (A): 1.170 0.257 -0.135 -0.349 1.242 0.722 RESID 61 (R): -2.841 0.095 0.989 -0.389 0.642 -0.368 RESID 62 (K): -1.381 0.275 -1.151 -0.591 2.382 1.128 RESID 63 (D): -2.393 0.228 -0.841 0.098 1.402 -0.414 RESID 64 (V): -4.660 0.027 1.682 -0.884 -0.563 0.616 RESID 65 (V): -0.818 0.305 -0.212 -0.624 0.763 0.051 RESID 66 (D): -2.476 0.121 0.611 0.755 0.489 -0.216 RESID 67 (E): 0.004 -0.044 -1.527 0.114 -0.087 -0.275 RESID 68 (V): 2.520 -0.315 0.298 -0.391 1.230 0.177 RESID 69 (Y): 3.638 0.052 0.482 -0.194 -0.753 1.394 RESID 70 (D): -0.042 -0.100 0.491 -0.816 0.608 0.606 RESID 71 (Q): 0.571 0.318 -0.972 -0.520 -0.389 0.258 RESID 72 (R): 0.063 0.071 1.940 0.941 -0.545 0.272 RESID 73 (L): 2.459 -0.048 0.814 0.001 2.077 0.065 RESID 74 (E): -2.999 0.783 -0.793 -0.897 1.470 -0.327 RESID 75 (I): -2.892 0.026 -1.582 -1.434 0.534 0.461 RESID 76 (S): -1.118 -0.546 0.344 0.236 0.460 0.335 RESID 77 (I): -4.381 0.217 -1.195 -1.424 -0.046 0.219 RESID 78 (E): 2.844 0.091 1.357 0.921 0.062 -0.011 RESID 79 (E): 0.044 0.007 1.572 0.317 -0.338 0.010 RESID 80 (A): 1.964 -0.052 -0.255 0.571 0.695 1.116 RESID 81 (Q): -0.766 0.416 0.196 0.010 -1.334 0.850 RESID 82 (G): -1.441 ----- -0.074 -0.828 ----- -0.427 RESID 83 (I): 8.999 -0.469 1.618 2.629 -1.707 0.119 RESID 84 (H): -1.061 -0.243 ----- 0.743 0.774 -0.145 RESID 85 (P): ----- -0.028 -0.018 0.318 0.330 ----- RESID 86 (E): -0.468 0.197 0.500 -0.582 0.362 0.940 RESID 87 (Y): 0.218 0.499 -1.726 -0.183 -0.257 0.053 RESID 88 (M): 0.866 0.115 1.397 -1.068 1.200 0.851 RESID 89 (V): -3.865 -0.465 0.149 2.112 1.038 -0.281 RESID 90 (G): 0.711 ----- 0.945 -0.174 ----- -0.241 RESID 91 (D): 0.364 -0.137 -0.116 1.750 -0.429 -0.039 RESID 92 (V): 5.135 -0.257 1.743 1.945 -0.637 0.060 RESID 93 (V): 2.003 0.042 0.103 -0.197 -0.684 0.918 RESID 94 (E): -4.794 0.216 0.042 -0.321 0.808 0.119 RESID 95 (I): -1.098 0.190 -0.521 -0.959 0.950 1.006 RESID 96 (E): 0.921 -0.302 0.979 -0.275 -1.059 0.381 RESID 97 (V): -5.329 0.316 0.044 -1.358 -1.246 -0.182 RESID 98 (T): 2.097 -0.683 ----- 2.771 0.896 -0.158 RESID 99 (P): ----- -0.094 ----- -0.174 0.582 ----- RESID 100 (K): ----- -0.058 ----- 1.077 0.138 ----- RESID 101 (D): ----- 0.160 0.269 1.062 -0.452 ----- RESID 102 (F): -2.490 0.094 -0.649 0.804 0.469 0.165 RESID 103 (G): ----- ----- ----- 0.202 ----- ----- RESID 104 (R): 0.890 -0.009 0.476 0.991 0.255 0.406 RESID 105 (I): -1.374 0.147 1.338 -1.695 0.676 -0.277 RESID 106 (A): 3.198 0.088 -0.416 -0.263 0.894 0.667 RESID 107 (A): -1.105 -0.003 0.726 0.777 0.131 0.497 RESID 108 (Q): -1.478 0.052 0.403 -0.336 -0.133 -0.784 RESID 109 (T): 1.494 -0.199 -0.145 0.916 0.237 -0.069 RESID 110 (A): -2.741 -0.163 -0.462 0.892 0.228 0.790 RESID 111 (K): -2.694 -0.035 0.240 0.453 0.594 -0.853 RESID 112 (Q): 1.315 -0.033 -0.019 1.011 -0.155 0.116 RESID 113 (V): -1.095 0.012 0.643 -0.358 -0.136 0.664 RESID 114 (V): 1.544 -0.220 -0.476 1.129 0.441 -0.232 RESID 115 (T): -0.837 -0.216 0.093 0.689 0.577 0.306 RESID 116 (Q): -0.940 -0.010 -0.244 -0.307 -0.357 0.392 RESID 117 (R): -1.391 0.108 0.409 -0.724 0.254 0.150 RESID 118 (V): 0.808 0.041 -0.340 -0.231 0.850 0.935 RESID 119 (R): 0.485 -0.042 -0.373 -0.898 -0.084 0.150 RESID 120 (E): -0.487 0.050 -0.981 -0.788 0.339 0.420 RESID 121 (A): 0.560 0.184 -1.478 -1.507 0.466 -0.301 RESID 122 (E): 1.376 0.184 -1.874 -1.012 0.608 -0.186 RESID 123 (R): 0.684 0.206 -0.430 -0.899 0.176 -0.170 DATA CS_STAT_INFO N RMS: 2.456 ppm Count: 109 Average Difference: 0.134 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 125 Average Difference: -0.050 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 108 Average Difference: -0.181 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 120 Average Difference: -0.212 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 0.927 ppm Count: 114 Average Difference: -0.271 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 109 Average Difference: -0.239 +/- 0.446 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 3.978 0.160 RESID 4 (E): C 179.152 179.152 177.727 1.425 RESID 4 (E): CA 59.566 59.566 59.670 -0.104 RESID 4 (E): CB 29.407 29.407 29.465 -0.058 RESID 5 (L): N 121.360 121.360 116.822 4.538 RESID 5 (L): HA 4.195 4.195 4.025 0.170 RESID 5 (L): C 178.179 178.179 178.273 -0.094 RESID 5 (L): CA 57.830 57.830 57.597 0.233 RESID 5 (L): CB 41.630 41.630 41.387 0.243 RESID 5 (L): H 7.877 7.877 7.924 -0.047 RESID 6 (L): N 118.058 118.058 119.014 -0.956 RESID 6 (L): HA 3.919 3.919 3.985 -0.066 RESID 6 (L): C 180.274 180.274 179.115 1.159 RESID 6 (L): CA 58.221 58.221 57.713 0.508 RESID 6 (L): CB 40.684 40.684 41.217 -0.533 RESID 6 (L): H 7.685 7.685 7.821 -0.136 RESID 7 (D): N 120.662 120.662 118.538 2.124 RESID 7 (D): HA 4.416 4.416 4.354 0.062 RESID 7 (D): C 178.738 178.738 177.927 0.811 RESID 7 (D): CA 57.519 57.519 57.003 0.516 RESID 7 (D): CB 40.167 40.167 40.837 -0.670 RESID 7 (D): H 8.427 8.427 7.508 0.919 RESID 8 (A): N 122.612 122.612 122.856 -0.244 RESID 8 (A): HA 4.146 4.146 4.069 0.077 RESID 8 (A): C 180.787 180.787 179.772 1.015 RESID 8 (A): CA 55.165 55.165 55.245 -0.080 RESID 8 (A): CB 17.711 17.711 18.387 -0.676 RESID 8 (A): H 7.847 7.847 7.842 0.005 RESID 9 (L): N 116.977 116.977 116.865 0.112 RESID 9 (L): HA 4.115 4.115 3.931 0.184 RESID 9 (L): C 179.510 179.510 179.170 0.340 RESID 9 (L): CA 57.468 57.468 57.519 -0.051 RESID 9 (L): CB 41.203 41.203 41.643 -0.440 RESID 9 (L): H 8.256 8.256 7.682 0.574 RESID 10 (T): N 118.764 118.764 114.836 3.928 RESID 10 (T): HA 4.487 4.487 4.097 0.390 RESID 10 (T): C 176.567 176.567 176.845 -0.278 RESID 10 (T): CA 68.768 68.768 66.293 2.475 RESID 10 (T): CB 66.961 66.961 68.709 -1.748 RESID 10 (T): H 8.218 8.218 7.336 0.882 RESID 11 (I): N 122.555 122.555 122.400 0.155 RESID 11 (I): HA 3.779 3.779 3.646 0.133 RESID 11 (I): C 177.793 177.793 177.862 -0.069 RESID 11 (I): CA 64.695 64.695 65.462 -0.767 RESID 11 (I): CB 37.856 37.856 37.430 0.426 RESID 11 (I): H 7.632 7.632 7.905 -0.273 RESID 12 (L): N 120.469 120.469 118.652 1.817 RESID 12 (L): HA 4.065 4.065 3.956 0.109 RESID 12 (L): C 179.139 179.139 178.775 0.364 RESID 12 (L): CA 57.944 57.944 57.318 0.626 RESID 12 (L): CB 42.170 42.170 40.767 1.403 RESID 12 (L): H 7.951 7.951 7.685 0.266 RESID 13 (E): N 119.669 119.669 118.911 0.758 RESID 13 (E): HA 4.183 4.183 3.966 0.217 RESID 13 (E): C 179.007 179.007 177.718 1.289 RESID 13 (E): CA 59.703 59.703 58.854 0.849 RESID 13 (E): CB 30.110 30.110 28.924 1.186 RESID 13 (E): H 8.003 8.003 8.380 -0.377 RESID 14 (K): N 118.935 118.935 118.540 0.395 RESID 14 (K): HA 4.124 4.124 4.027 0.097 RESID 14 (K): CA 58.847 58.847 57.967 0.880 RESID 14 (K): CB 33.053 33.053 32.520 0.533 RESID 14 (K): H 7.862 7.862 7.683 0.179 RESID 15 (E): HA 3.693 3.693 4.383 -0.690 RESID 15 (E): CA 56.688 56.688 55.767 0.920 RESID 15 (E): CB 32.204 32.204 30.452 1.752 RESID 16 (K): HA 4.678 4.678 4.416 0.262 RESID 16 (K): CA 55.135 55.135 55.550 -0.415 RESID 16 (K): CB 34.049 34.049 33.338 0.711 RESID 17 (G): CA 46.541 46.541 45.509 1.032 RESID 18 (I): N 115.364 115.364 121.254 -5.890 RESID 18 (I): HA 4.079 4.079 4.185 -0.106 RESID 18 (I): C 174.751 174.751 175.429 -0.678 RESID 18 (I): CA 60.333 60.333 60.005 0.328 RESID 18 (I): CB 39.044 39.044 36.944 2.100 RESID 18 (I): H 8.203 8.203 7.808 0.395 RESID 19 (S): N 119.891 119.891 121.508 -1.617 RESID 19 (S): HA 4.362 4.362 4.363 -0.001 RESID 19 (S): CA 58.476 58.476 59.061 -0.585 RESID 19 (S): CB 63.533 63.533 63.752 -0.219 RESID 19 (S): H 8.253 8.253 8.460 -0.207 RESID 20 (K): N 124.782 124.782 127.878 -3.096 RESID 20 (K): HA 4.137 4.137 4.119 0.018 RESID 20 (K): C 177.889 177.889 177.710 0.179 RESID 20 (K): CA 59.485 59.485 58.936 0.549 RESID 20 (K): CB 32.711 32.711 32.227 0.484 RESID 20 (K): H 8.918 8.918 8.766 0.152 RESID 21 (E): N 117.831 117.831 118.294 -0.463 RESID 21 (E): HA 3.957 3.957 4.062 -0.105 RESID 21 (E): C 178.822 178.822 178.647 0.175 RESID 21 (E): CA 59.529 59.529 59.086 0.443 RESID 21 (E): CB 29.237 29.237 29.234 0.003 RESID 21 (E): H 8.361 8.361 8.568 -0.207 RESID 22 (I): N 118.690 118.690 118.167 0.523 RESID 22 (I): HA 3.884 3.884 3.950 -0.066 RESID 22 (I): C 179.247 179.247 177.663 1.584 RESID 22 (I): CA 63.735 63.735 63.824 -0.089 RESID 22 (I): CB 37.415 37.415 38.140 -0.725 RESID 22 (I): H 7.353 7.353 7.344 0.009 RESID 23 (I): N 120.880 120.880 120.645 0.235 RESID 23 (I): HA 3.733 3.733 3.752 -0.019 RESID 23 (I): C 177.817 177.817 178.111 -0.294 RESID 23 (I): CA 64.172 64.172 63.725 0.447 RESID 23 (I): CB 36.473 36.473 36.854 -0.381 RESID 23 (I): H 7.571 7.571 7.062 0.509 RESID 24 (I): N 121.460 121.460 118.712 2.748 RESID 24 (I): HA 3.486 3.486 3.613 -0.127 RESID 24 (I): C 177.759 177.759 177.702 0.057 RESID 24 (I): CA 66.641 66.641 65.933 0.708 RESID 24 (I): CB 37.307 37.307 37.390 -0.083 RESID 24 (I): H 8.709 8.709 7.757 0.952 RESID 25 (E): N 119.323 119.323 118.682 0.641 RESID 25 (E): HA 4.177 4.177 3.930 0.247 RESID 25 (E): C 179.348 179.348 178.552 0.796 RESID 25 (E): CA 59.951 59.951 59.180 0.771 RESID 25 (E): CB 29.340 29.340 29.203 0.137 RESID 25 (E): H 8.048 8.048 7.678 0.370 RESID 26 (A): N 122.390 122.390 122.721 -0.331 RESID 26 (A): HA 4.325 4.325 4.110 0.215 RESID 26 (A): C 181.440 181.440 179.753 1.687 RESID 26 (A): CA 54.935 54.935 54.926 0.009 RESID 26 (A): CB 17.834 17.834 18.274 -0.440 RESID 26 (A): H 7.768 7.768 7.841 -0.073 RESID 27 (I): N 122.342 122.342 119.605 2.737 RESID 27 (I): HA 3.575 3.575 3.625 -0.050 RESID 27 (I): C 177.541 177.541 178.100 -0.559 RESID 27 (I): CA 66.536 66.536 65.513 1.023 RESID 27 (I): CB 37.886 37.886 37.749 0.137 RESID 27 (I): H 8.805 8.805 7.561 1.244 RESID 28 (E): N 120.188 120.188 119.334 0.854 RESID 28 (E): HA 3.687 3.687 3.906 -0.219 RESID 28 (E): C 178.707 178.707 179.026 -0.319 RESID 28 (E): CA 61.458 61.458 59.815 1.643 RESID 28 (E): CB 29.624 29.624 29.233 0.391 RESID 28 (E): H 8.882 8.882 7.709 1.173 RESID 29 (A): N 119.293 119.293 121.091 -1.798 RESID 29 (A): HA 4.214 4.214 4.138 0.076 RESID 29 (A): C 181.200 181.200 179.643 1.557 RESID 29 (A): CA 55.435 55.435 54.875 0.560 RESID 29 (A): CB 18.090 18.090 18.092 -0.002 RESID 29 (A): H 8.065 8.065 7.970 0.095 RESID 30 (A): N 121.729 121.729 121.436 0.293 RESID 30 (A): HA 4.307 4.307 4.178 0.129 RESID 30 (A): C 181.315 181.315 179.700 1.615 RESID 30 (A): CA 54.594 54.594 54.635 -0.041 RESID 30 (A): CB 18.704 18.704 18.441 0.263 RESID 30 (A): H 8.099 8.099 7.594 0.505 RESID 31 (L): N 120.900 120.900 121.085 -0.185 RESID 31 (L): HA 4.347 4.347 4.127 0.220 RESID 31 (L): C 179.137 179.137 178.911 0.226 RESID 31 (L): CA 57.569 57.569 59.006 -1.437 RESID 31 (L): CB 42.353 42.353 42.204 0.149 RESID 31 (L): H 8.863 8.863 7.993 0.870 RESID 32 (I): N 122.410 122.410 119.085 3.325 RESID 32 (I): HA 3.699 3.699 3.627 0.072 RESID 32 (I): C 178.303 178.303 177.612 0.691 RESID 32 (I): CA 66.066 66.066 65.435 0.631 RESID 32 (I): CB 37.882 37.882 37.971 -0.089 RESID 32 (I): H 8.234 8.234 8.408 -0.174 RESID 33 (S): N 114.201 114.201 115.410 -1.209 RESID 33 (S): HA 4.311 4.311 4.122 0.189 RESID 33 (S): C 177.012 177.012 176.529 0.483 RESID 33 (S): CA 61.860 61.860 62.099 -0.239 RESID 33 (S): CB 62.508 62.508 63.105 -0.597 RESID 33 (S): H 7.558 7.558 7.770 -0.212 RESID 34 (A): N 122.893 122.893 123.826 -0.933 RESID 34 (A): HA 4.215 4.215 4.101 0.114 RESID 34 (A): C 180.814 180.814 180.025 0.789 RESID 34 (A): CA 55.283 55.283 54.901 0.382 RESID 34 (A): CB 18.273 18.273 18.225 0.048 RESID 34 (A): H 8.409 8.409 7.592 0.817 RESID 35 (Y): N 120.259 120.259 120.328 -0.069 RESID 35 (Y): HA 4.393 4.393 4.301 0.092 RESID 35 (Y): C 177.892 177.892 177.932 -0.040 RESID 35 (Y): CA 63.071 63.071 60.932 2.139 RESID 35 (Y): CB 38.021 38.021 38.673 -0.652 RESID 35 (Y): H 8.975 8.975 8.360 0.615 RESID 36 (K): N 120.942 120.942 120.313 0.629 RESID 36 (K): HA 4.032 4.032 4.030 0.002 RESID 36 (K): C 177.797 177.797 177.729 0.068 RESID 36 (K): CA 59.900 59.900 59.126 0.774 RESID 36 (K): CB 32.429 32.429 32.212 0.217 RESID 36 (K): H 8.654 8.654 8.132 0.522 RESID 37 (R): N 115.139 115.139 114.898 0.241 RESID 37 (R): HA 4.101 4.101 4.095 0.006 RESID 37 (R): C 177.517 177.517 178.294 -0.777 RESID 37 (R): CA 58.276 58.276 57.884 0.392 RESID 37 (R): CB 31.014 31.014 29.701 1.313 RESID 37 (R): H 8.138 8.138 7.624 0.514 RESID 38 (N): N 112.555 112.555 116.698 -4.143 RESID 38 (N): HA 4.540 4.540 4.323 0.217 RESID 38 (N): C 173.994 173.994 175.303 -1.309 RESID 38 (N): CA 54.722 54.722 55.319 -0.597 RESID 38 (N): CB 42.077 42.077 39.327 2.750 RESID 38 (N): H 7.426 7.426 7.784 -0.358 RESID 39 (F): N 116.711 116.711 117.256 -0.545 RESID 39 (F): HA 4.569 4.569 4.761 -0.192 RESID 39 (F): CA 58.913 58.913 56.591 2.322 RESID 39 (F): CB 39.781 39.781 38.980 0.800 RESID 39 (F): H 7.959 7.959 7.386 0.573 RESID 40 (N): HA 4.018 4.018 4.591 -0.573 RESID 40 (N): CA 58.944 58.944 54.789 4.155 RESID 41 (Q): HA 4.298 4.298 4.457 -0.159 RESID 41 (Q): C 175.237 175.237 176.235 -0.998 RESID 41 (Q): CA 57.360 57.360 56.584 0.776 RESID 41 (Q): CB 28.724 28.724 28.025 0.699 RESID 42 (A): N 120.514 120.514 123.085 -2.571 RESID 42 (A): HA 4.622 4.622 4.419 0.203 RESID 42 (A): C 175.922 175.922 176.760 -0.838 RESID 42 (A): CA 51.841 51.841 52.330 -0.489 RESID 42 (A): CB 21.576 21.576 20.162 1.414 RESID 42 (A): H 7.817 7.817 8.143 -0.326 RESID 43 (Q): N 117.594 117.594 114.700 2.894 RESID 43 (Q): HA 4.265 4.265 4.677 -0.412 RESID 43 (Q): C 174.942 174.942 173.590 1.352 RESID 43 (Q): CA 57.047 57.047 55.195 1.852 RESID 43 (Q): CB 30.863 30.863 31.569 -0.706 RESID 43 (Q): H 7.400 7.400 7.563 -0.163 RESID 44 (N): N 120.467 120.467 118.715 1.752 RESID 44 (N): HA 5.005 5.005 4.769 0.236 RESID 44 (N): C 174.365 174.365 174.450 -0.085 RESID 44 (N): CA 52.381 52.381 53.880 -1.499 RESID 44 (N): CB 38.177 38.177 39.482 -1.305 RESID 44 (N): H 9.123 9.123 8.501 0.622 RESID 45 (V): N 115.479 115.479 118.285 -2.806 RESID 45 (V): HA 5.376 5.376 4.460 0.916 RESID 45 (V): C 174.908 174.908 173.909 0.999 RESID 45 (V): CA 59.022 59.022 61.195 -2.173 RESID 45 (V): CB 35.776 35.776 35.500 0.276 RESID 45 (V): H 7.732 7.732 8.146 -0.414 RESID 46 (R): N 121.146 121.146 125.193 -4.047 RESID 46 (R): HA 4.566 4.566 4.797 -0.231 RESID 46 (R): C 173.790 173.790 174.202 -0.412 RESID 46 (R): CA 54.762 54.762 54.663 0.099 RESID 46 (R): CB 33.946 33.946 31.319 2.627 RESID 46 (R): H 8.850 8.850 8.979 -0.129 RESID 47 (V): N 122.339 122.339 125.167 -2.828 RESID 47 (V): HA 4.741 4.741 4.311 0.430 RESID 47 (V): C 173.541 173.541 175.755 -2.214 RESID 47 (V): CA 60.893 60.893 62.420 -1.527 RESID 47 (V): CB 33.563 33.563 32.485 1.078 RESID 47 (V): H 8.444 8.444 8.527 -0.083 RESID 48 (D): N 127.701 127.701 125.880 1.821 RESID 48 (D): HA 4.946 4.946 4.937 0.009 RESID 48 (D): C 173.744 173.744 174.691 -0.947 RESID 48 (D): CA 52.651 52.651 53.147 -0.496 RESID 48 (D): CB 45.225 45.225 43.109 2.116 RESID 48 (D): H 9.068 9.068 8.452 0.616 RESID 49 (L): N 130.945 130.945 125.524 5.421 RESID 49 (L): HA 4.774 4.774 4.755 0.019 RESID 49 (L): C 174.531 174.531 175.491 -0.960 RESID 49 (L): CA 54.337 54.337 54.249 0.088 RESID 49 (L): CB 43.192 43.192 44.268 -1.076 RESID 49 (L): H 9.369 9.369 8.604 0.765 RESID 50 (N): N 126.268 126.268 123.354 2.914 RESID 50 (N): HA 4.629 4.629 5.055 -0.426 RESID 50 (N): C 176.602 176.602 175.377 1.225 RESID 50 (N): CA 54.048 54.048 52.466 1.582 RESID 50 (N): CB 39.891 39.891 39.209 0.682 RESID 50 (N): H 8.672 8.672 9.030 -0.358 RESID 51 (R): N 125.897 125.897 124.261 1.636 RESID 51 (R): HA 3.789 3.789 4.216 -0.427 RESID 51 (R): C 175.681 175.681 176.250 -0.569 RESID 51 (R): CA 58.162 58.162 58.524 -0.362 RESID 51 (R): CB 29.944 29.944 29.776 0.168 RESID 51 (R): H 8.984 8.984 8.740 0.244 RESID 52 (E): N 116.733 116.733 119.848 -3.115 RESID 52 (E): HA 4.368 4.368 4.204 0.164 RESID 52 (E): C 178.049 178.049 177.256 0.793 RESID 52 (E): CA 58.048 58.048 58.018 0.030 RESID 52 (E): CB 30.716 30.716 29.500 1.216 RESID 52 (E): H 8.541 8.541 8.497 0.044 RESID 53 (T): N 106.556 106.556 108.854 -2.298 RESID 53 (T): HA 4.424 4.424 4.516 -0.092 RESID 53 (T): C 176.352 176.352 175.234 1.118 RESID 53 (T): CA 61.320 61.320 60.777 0.543 RESID 53 (T): CB 71.220 71.220 69.486 1.734 RESID 53 (T): H 8.085 8.085 7.578 0.507 RESID 54 (G): N 111.843 111.843 110.832 1.011 RESID 54 (G): C 172.690 172.690 174.532 -1.842 RESID 54 (G): CA 45.417 45.417 46.289 -0.872 RESID 54 (G): H 8.330 8.330 7.713 0.617 RESID 55 (S): N 113.844 113.844 114.292 -0.448 RESID 55 (S): HA 4.279 4.279 4.723 -0.444 RESID 55 (S): C 174.127 174.127 173.295 0.832 RESID 55 (S): CA 59.229 59.229 58.262 0.967 RESID 55 (S): CB 63.939 63.939 65.625 -1.686 RESID 55 (S): H 7.653 7.653 7.737 -0.084 RESID 56 (I): N 125.286 125.286 120.816 4.470 RESID 56 (I): HA 5.082 5.082 4.435 0.647 RESID 56 (I): C 175.346 175.346 174.756 0.590 RESID 56 (I): CA 59.967 59.967 60.014 -0.047 RESID 56 (I): CB 40.165 40.165 41.757 -1.592 RESID 56 (I): H 8.478 8.478 8.475 0.003 RESID 57 (R): N 126.332 126.332 125.576 0.756 RESID 57 (R): HA 4.740 4.740 4.545 0.195 RESID 57 (R): C 173.921 173.921 173.676 0.245 RESID 57 (R): CA 54.311 54.311 53.914 0.397 RESID 57 (R): CB 35.805 35.805 34.139 1.667 RESID 57 (R): H 8.590 8.590 8.306 0.284 RESID 58 (V): N 120.987 120.987 122.028 -1.041 RESID 58 (V): HA 4.334 4.334 4.146 0.188 RESID 58 (V): C 174.204 174.204 174.023 0.181 RESID 58 (V): CA 60.861 60.861 61.334 -0.473 RESID 58 (V): CB 33.383 33.383 32.508 0.875 RESID 58 (V): H 8.585 8.585 8.155 0.430 RESID 59 (F): N 124.913 124.913 126.206 -1.293 RESID 59 (F): HA 5.046 5.046 5.389 -0.343 RESID 59 (F): C 174.446 174.446 174.404 0.042 RESID 59 (F): CA 56.695 56.695 55.205 1.490 RESID 59 (F): CB 42.779 42.779 43.319 -0.540 RESID 59 (F): H 8.920 8.920 8.244 0.676 RESID 60 (A): N 124.035 124.035 123.086 0.949 RESID 60 (A): HA 5.102 5.102 4.834 0.268 RESID 60 (A): C 176.017 176.017 176.455 -0.438 RESID 60 (A): CA 50.083 50.083 50.587 -0.504 RESID 60 (A): CB 22.400 22.400 20.467 1.933 RESID 60 (A): H 9.457 9.457 8.672 0.785 RESID 61 (R): N 121.530 121.530 125.218 -3.688 RESID 61 (R): HA 4.958 4.958 4.684 0.274 RESID 61 (R): C 176.737 176.737 175.814 0.923 RESID 61 (R): CA 55.375 55.375 56.357 -0.982 RESID 61 (R): CB 31.230 31.230 30.991 0.239 RESID 61 (R): H 8.447 8.447 8.713 -0.266 RESID 62 (K): N 124.784 124.784 125.460 -0.676 RESID 62 (K): HA 4.709 4.709 4.498 0.211 RESID 62 (K): C 173.899 173.899 174.612 -0.713 RESID 62 (K): CA 54.812 54.812 55.098 -0.286 RESID 62 (K): CB 37.147 37.147 35.971 1.176 RESID 62 (K): H 9.137 9.137 8.158 0.979 RESID 63 (D): N 122.552 122.552 124.798 -2.246 RESID 63 (D): HA 4.877 4.877 4.813 0.064 RESID 63 (D): C 175.560 175.560 176.742 -1.182 RESID 63 (D): CA 54.576 54.576 54.316 0.260 RESID 63 (D): CB 42.841 42.841 41.367 1.474 RESID 63 (D): H 8.334 8.334 8.839 -0.505 RESID 64 (V): N 123.109 123.109 127.130 -4.021 RESID 64 (V): HA 4.557 4.557 4.398 0.159 RESID 64 (V): C 177.260 177.260 175.573 1.687 RESID 64 (V): CA 62.268 62.268 63.691 -1.423 RESID 64 (V): CB 30.348 30.348 31.352 -1.004 RESID 64 (V): H 8.693 8.693 8.658 0.035 RESID 65 (V): N 122.320 122.320 121.542 0.778 RESID 65 (V): HA 4.939 4.939 4.644 0.295 RESID 65 (V): C 174.754 174.754 174.732 0.022 RESID 65 (V): CA 59.173 59.173 59.341 -0.168 RESID 65 (V): CB 36.289 36.289 35.575 0.714 RESID 65 (V): H 8.656 8.656 8.573 0.083 RESID 66 (D): N 119.805 119.805 120.744 -0.939 RESID 66 (D): HA 4.499 4.499 4.323 0.176 RESID 66 (D): C 176.565 176.565 175.662 0.903 RESID 66 (D): CA 57.236 57.236 56.690 0.546 RESID 66 (D): CB 41.662 41.662 41.396 0.266 RESID 66 (D): H 8.628 8.628 8.726 -0.098 RESID 67 (E): N 117.604 117.604 114.783 2.821 RESID 67 (E): HA 4.350 4.350 4.306 0.044 RESID 67 (E): C 173.736 173.736 174.167 -0.431 RESID 67 (E): CA 55.203 55.203 54.410 0.793 RESID 67 (E): CB 32.240 32.240 33.130 -0.890 RESID 67 (E): H 7.525 7.525 7.482 0.043 RESID 68 (V): N 125.774 125.774 122.509 3.265 RESID 68 (V): HA 3.578 3.578 3.646 -0.068 RESID 68 (V): C 175.885 175.885 175.485 0.400 RESID 68 (V): CA 63.397 63.397 64.410 -1.013 RESID 68 (V): CB 32.452 32.452 31.403 1.049 RESID 68 (V): H 8.573 8.573 8.392 0.181 RESID 69 (Y): N 129.859 129.859 126.219 3.640 RESID 69 (Y): HA 4.642 4.642 4.630 0.012 RESID 69 (Y): C 176.100 176.100 175.775 0.325 RESID 69 (Y): CA 59.092 59.092 57.321 1.771 RESID 69 (Y): CB 39.830 39.830 39.907 -0.077 RESID 69 (Y): H 9.801 9.801 8.185 1.616 RESID 70 (D): N 120.204 120.204 120.589 -0.385 RESID 70 (D): HA 4.772 4.772 4.934 -0.162 RESID 70 (D): C 176.622 176.622 176.385 0.237 RESID 70 (D): CA 52.885 52.885 53.007 -0.122 RESID 70 (D): CB 41.878 41.878 40.469 1.409 RESID 70 (D): H 8.348 8.348 7.716 0.632 RESID 71 (Q): N 125.440 125.440 122.176 3.264 RESID 71 (Q): HA 4.315 4.315 3.971 0.344 RESID 71 (Q): C 175.819 175.819 176.918 -1.099 RESID 71 (Q): CA 57.914 57.914 58.623 -0.709 RESID 71 (Q): CB 28.307 28.307 28.535 -0.228 RESID 71 (Q): H 9.097 9.097 8.647 0.450 RESID 72 (R): N 116.306 116.306 116.465 -0.159 RESID 72 (R): HA 4.252 4.252 4.175 0.077 RESID 72 (R): C 178.087 178.087 175.646 2.441 RESID 72 (R): CA 58.532 58.532 57.151 1.381 RESID 72 (R): CB 30.143 30.143 30.598 -0.455 RESID 72 (R): H 8.534 8.534 8.343 0.191 RESID 73 (L): N 116.734 116.734 111.559 5.175 RESID 73 (L): HA 4.621 4.621 4.626 -0.005 RESID 73 (L): C 175.946 175.946 174.966 0.980 RESID 73 (L): CA 55.250 55.250 55.136 0.114 RESID 73 (L): CB 46.960 46.960 44.118 2.842 RESID 73 (L): H 7.460 7.460 7.476 -0.016 RESID 74 (E): N 118.787 118.787 121.818 -3.031 RESID 74 (E): HA 5.403 5.403 4.619 0.784 RESID 74 (E): C 173.709 173.709 173.901 -0.192 RESID 74 (E): CA 54.914 54.914 56.370 -1.456 RESID 74 (E): CB 35.053 35.053 34.011 1.042 RESID 74 (E): H 7.752 7.752 8.245 -0.493 RESID 75 (I): N 119.803 119.803 119.982 -0.179 RESID 75 (I): HA 4.507 4.507 4.459 0.048 RESID 75 (I): C 172.126 172.126 173.678 -1.552 RESID 75 (I): CA 58.664 58.664 59.941 -1.277 RESID 75 (I): CB 42.560 42.560 41.790 0.770 RESID 75 (I): H 8.975 8.975 8.318 0.657 RESID 76 (S): N 123.236 123.236 124.484 -1.248 RESID 76 (S): HA 4.505 4.505 4.740 -0.235 RESID 76 (S): C 176.145 176.145 176.023 0.122 RESID 76 (S): CA 58.108 58.108 59.623 -1.515 RESID 76 (S): CB 65.000 65.000 63.856 1.144 RESID 76 (S): H 8.810 8.810 8.747 0.063 RESID 77 (I): N 120.629 120.629 126.178 -5.549 RESID 77 (I): HA 3.935 3.935 3.731 0.204 RESID 77 (I): C 175.806 175.806 176.856 -1.050 RESID 77 (I): CA 61.928 61.928 63.803 -1.875 RESID 77 (I): CB 38.031 38.031 38.245 -0.214 RESID 77 (I): H 8.321 8.321 8.353 -0.032 RESID 78 (E): N 121.032 121.032 117.450 3.582 RESID 78 (E): HA 4.082 4.082 3.991 0.091 RESID 78 (E): C 179.829 179.829 178.303 1.526 RESID 78 (E): CA 60.180 60.180 59.151 1.030 RESID 78 (E): CB 28.988 28.988 28.742 0.246 RESID 78 (E): H 8.222 8.222 8.515 -0.293 RESID 79 (E): N 120.710 120.710 121.154 -0.444 RESID 79 (E): HA 4.012 4.012 4.098 -0.086 RESID 79 (E): C 180.339 180.339 179.026 1.313 RESID 79 (E): CA 59.332 59.332 58.797 0.535 RESID 79 (E): CB 29.317 29.317 29.479 -0.162 RESID 79 (E): H 7.908 7.908 7.563 0.345 RESID 80 (A): N 122.879 122.879 121.934 0.945 RESID 80 (A): HA 3.966 3.966 4.116 -0.150 RESID 80 (A): C 179.833 179.833 179.959 -0.126 RESID 80 (A): CA 55.881 55.881 55.074 0.807 RESID 80 (A): CB 18.870 18.870 18.058 0.812 RESID 80 (A): H 9.132 9.132 7.985 1.147 RESID 81 (Q): N 115.829 115.829 116.611 -0.782 RESID 81 (Q): HA 4.749 4.749 4.330 0.419 RESID 81 (Q): C 178.126 178.126 177.995 0.131 RESID 81 (Q): CA 57.682 57.682 57.955 -0.273 RESID 81 (Q): CB 27.307 27.307 28.646 -1.339 RESID 81 (Q): H 8.709 8.709 7.788 0.921 RESID 82 (G): N 105.531 105.531 106.761 -1.230 RESID 82 (G): C 174.917 174.917 175.007 -0.090 RESID 82 (G): CA 45.915 45.915 46.506 -0.591 RESID 82 (G): H 7.479 7.479 8.049 -0.570 RESID 83 (I): N 122.828 122.828 113.819 9.009 RESID 83 (I): HA 3.970 3.970 4.444 -0.474 RESID 83 (I): C 177.209 177.209 175.519 1.690 RESID 83 (I): CA 64.305 64.305 61.629 2.676 RESID 83 (I): CB 38.452 38.452 40.207 -1.755 RESID 83 (I): H 7.634 7.634 7.534 0.100 RESID 84 (H): N 118.927 118.927 120.051 -1.124 RESID 84 (H): HA 4.713 4.713 4.941 -0.228 RESID 84 (H): CA 55.487 55.487 54.403 1.084 RESID 84 (H): CB 33.506 33.506 32.252 1.254 RESID 84 (H): H 8.155 8.155 8.392 -0.237 RESID 85 (P): HA 4.456 4.456 4.641 -0.185 RESID 85 (P): C 177.357 177.357 177.265 0.092 RESID 85 (P): CA 64.475 64.475 64.099 0.376 RESID 85 (P): CB 32.489 32.489 32.120 0.369 RESID 86 (E): N 116.314 116.314 117.682 -1.368 RESID 86 (E): HA 4.286 4.286 4.114 0.172 RESID 86 (E): C 177.624 177.624 177.329 0.295 RESID 86 (E): CA 56.619 56.619 57.186 -0.567 RESID 86 (E): CB 29.389 29.389 29.670 -0.281 RESID 86 (E): H 8.938 8.938 7.740 1.198 RESID 87 (Y): N 119.773 119.773 120.280 -0.507 RESID 87 (Y): HA 4.744 4.744 4.208 0.536 RESID 87 (Y): C 174.533 174.533 176.441 -1.908 RESID 87 (Y): CA 59.117 59.117 59.392 -0.275 RESID 87 (Y): CB 38.859 38.859 38.786 0.073 RESID 87 (Y): H 7.447 7.447 7.388 0.059 RESID 88 (M): N 118.298 118.298 117.143 1.155 RESID 88 (M): HA 4.770 4.770 4.712 0.058 RESID 88 (M): C 175.638 175.638 173.880 1.758 RESID 88 (M): CA 53.133 53.133 54.742 -1.609 RESID 88 (M): CB 37.102 37.102 35.295 1.807 RESID 88 (M): H 9.023 9.023 8.373 0.650 RESID 89 (V): N 120.157 120.157 124.474 -4.317 RESID 89 (V): HA 3.330 3.330 3.665 -0.335 RESID 89 (V): C 177.432 177.432 176.911 0.521 RESID 89 (V): CA 65.675 65.675 65.043 0.632 RESID 89 (V): CB 31.321 31.321 30.577 0.744 RESID 89 (V): H 8.313 8.313 8.611 -0.298 RESID 90 (G): N 116.935 116.935 116.529 0.406 RESID 90 (G): C 175.196 175.196 174.175 1.021 RESID 90 (G): CA 44.685 44.685 44.810 -0.125 RESID 90 (G): H 8.551 8.551 8.972 -0.421 RESID 91 (D): N 121.616 121.616 121.984 -0.368 RESID 91 (D): HA 4.790 4.790 5.024 -0.234 RESID 91 (D): C 174.431 174.431 174.986 -0.555 RESID 91 (D): CA 55.011 55.011 52.645 2.366 RESID 91 (D): CB 42.079 42.079 42.799 -0.720 RESID 91 (D): H 8.073 8.073 8.001 0.072 RESID 92 (V): N 118.919 118.919 114.769 4.150 RESID 92 (V): HA 4.709 4.709 5.101 -0.392 RESID 92 (V): C 175.602 175.602 174.214 1.388 RESID 92 (V): CA 61.527 61.527 59.634 1.893 RESID 92 (V): CB 34.110 34.110 35.125 -1.015 RESID 92 (V): H 8.216 8.216 8.105 0.111 RESID 93 (V): N 123.922 123.922 122.229 1.693 RESID 93 (V): HA 4.231 4.231 4.241 -0.010 RESID 93 (V): C 174.105 174.105 174.098 0.007 RESID 93 (V): CA 59.644 59.644 59.030 0.614 RESID 93 (V): CB 34.661 34.661 35.613 -0.952 RESID 93 (V): H 8.812 8.812 8.085 0.727 RESID 94 (E): N 123.605 123.605 128.256 -4.651 RESID 94 (E): HA 5.347 5.347 4.884 0.463 RESID 94 (E): C 175.708 175.708 175.551 0.157 RESID 94 (E): CA 54.979 54.979 55.354 -0.375 RESID 94 (E): CB 31.612 31.612 30.710 0.902 RESID 94 (E): H 8.312 8.312 8.424 -0.112 RESID 95 (I): N 123.581 123.581 124.908 -1.327 RESID 95 (I): HA 4.601 4.601 4.477 0.124 RESID 95 (I): C 175.081 175.081 175.513 -0.432 RESID 95 (I): CA 58.601 58.601 59.551 -0.950 RESID 95 (I): CB 41.727 41.727 40.827 0.900 RESID 95 (I): H 9.045 9.045 7.990 1.055 RESID 96 (E): N 128.094 128.094 127.858 0.236 RESID 96 (E): HA 4.098 4.098 4.004 0.094 RESID 96 (E): C 176.845 176.845 175.594 1.251 RESID 96 (E): CA 57.853 57.853 57.991 -0.138 RESID 96 (E): CB 28.323 28.323 29.334 -1.011 RESID 96 (E): H 9.256 9.256 8.908 0.348 RESID 97 (V): N 118.446 118.446 124.136 -5.690 RESID 97 (V): HA 4.568 4.568 4.178 0.390 RESID 97 (V): C 175.051 175.051 173.953 1.098 RESID 97 (V): CA 59.796 59.796 60.593 -0.797 RESID 97 (V): CB 32.399 32.399 33.984 -1.585 RESID 97 (V): H 8.609 8.609 8.709 -0.100 RESID 98 (T): N 119.118 119.118 116.665 2.453 RESID 98 (T): HA 3.320 3.320 3.857 -0.537 RESID 98 (T): CA 61.628 61.628 59.724 1.904 RESID 98 (T): CB 70.031 70.031 69.177 0.854 RESID 98 (T): H 7.396 7.396 7.233 0.163 RESID 99 (P): HA 4.458 4.458 4.647 -0.189 RESID 99 (P): CA 62.348 62.348 62.486 -0.138 RESID 99 (P): CB 33.182 33.182 32.706 0.476 RESID 100 (K): HA 4.126 4.126 4.123 0.003 RESID 100 (K): CA 58.773 58.773 57.894 0.879 RESID 100 (K): CB 32.195 32.195 32.529 -0.334 RESID 101 (D): HA 4.924 4.924 4.757 0.167 RESID 101 (D): C 176.884 176.884 176.726 0.158 RESID 101 (D): CA 54.134 54.134 53.400 0.734 RESID 101 (D): CB 40.272 40.272 40.676 -0.404 RESID 102 (F): N 118.703 118.703 121.155 -2.452 RESID 102 (F): HA 4.295 4.295 4.208 0.087 RESID 102 (F): C 176.477 176.477 177.246 -0.769 RESID 102 (F): CA 60.748 60.748 59.990 0.757 RESID 102 (F): CB 39.667 39.667 39.242 0.425 RESID 102 (F): H 7.862 7.862 7.710 0.152 RESID 103 (G): CA 47.430 47.430 47.256 0.174 RESID 104 (R): N 121.819 121.819 120.352 1.467 RESID 104 (R): HA 4.176 4.176 4.134 0.042 RESID 104 (R): C 178.912 178.912 178.362 0.550 RESID 104 (R): CA 59.235 59.235 58.382 0.853 RESID 104 (R): CB 30.000 30.000 29.939 0.061 RESID 104 (R): H 7.809 7.809 7.358 0.451 RESID 105 (I): N 120.331 120.331 121.074 -0.743 RESID 105 (I): HA 3.836 3.836 3.576 0.260 RESID 105 (I): C 179.206 179.206 177.519 1.687 RESID 105 (I): CA 63.025 63.025 64.458 -1.433 RESID 105 (I): CB 38.127 38.127 37.400 0.727 RESID 105 (I): H 7.203 7.203 7.372 -0.169 RESID 106 (A): N 124.867 124.867 121.602 3.265 RESID 106 (A): HA 3.665 3.665 3.628 0.037 RESID 106 (A): C 178.590 178.590 179.052 -0.462 RESID 106 (A): CA 54.842 54.842 55.226 -0.384 RESID 106 (A): CB 18.659 18.659 17.690 0.969 RESID 106 (A): H 8.813 8.813 8.246 0.567 RESID 107 (A): N 119.597 119.597 120.608 -1.011 RESID 107 (A): HA 4.014 4.014 3.996 0.018 RESID 107 (A): C 180.214 180.214 179.629 0.585 RESID 107 (A): CA 55.454 55.454 54.751 0.703 RESID 107 (A): CB 18.260 18.260 18.085 0.175 RESID 107 (A): H 8.012 8.012 7.674 0.338 RESID 108 (Q): N 116.896 116.896 118.165 -1.269 RESID 108 (Q): HA 4.054 4.054 3.948 0.106 RESID 108 (Q): C 178.784 178.784 178.381 0.403 RESID 108 (Q): CA 58.705 58.705 58.973 -0.268 RESID 108 (Q): CB 28.647 28.647 28.645 0.001 RESID 108 (Q): H 7.498 7.498 8.017 -0.519 RESID 109 (T): N 117.495 117.495 115.874 1.621 RESID 109 (T): HA 3.917 3.917 4.118 -0.201 RESID 109 (T): C 175.732 175.732 176.031 -0.299 RESID 109 (T): CA 66.989 66.989 65.672 1.317 RESID 109 (T): CB 68.766 68.766 68.891 -0.125 RESID 109 (T): H 8.203 8.203 8.007 0.196 RESID 110 (A): N 122.308 122.308 124.576 -2.268 RESID 110 (A): HA 3.854 3.854 4.047 -0.193 RESID 110 (A): C 178.380 178.380 178.867 -0.487 RESID 110 (A): CA 55.903 55.903 55.017 0.886 RESID 110 (A): CB 18.524 18.524 18.404 0.120 RESID 110 (A): H 8.668 8.668 8.253 0.415 RESID 111 (K): N 115.552 115.552 118.308 -2.756 RESID 111 (K): HA 3.923 3.923 3.959 -0.036 RESID 111 (K): C 179.111 179.111 178.240 0.871 RESID 111 (K): CA 59.825 59.825 59.368 0.457 RESID 111 (K): CB 32.251 32.251 31.678 0.573 RESID 111 (K): H 7.642 7.642 8.452 -0.810 RESID 112 (Q): N 120.178 120.178 118.025 2.153 RESID 112 (Q): HA 4.060 4.060 4.129 -0.069 RESID 112 (Q): C 178.355 178.355 178.456 -0.101 RESID 112 (Q): CA 59.240 59.240 58.198 1.042 RESID 112 (Q): CB 28.250 28.250 28.525 -0.275 RESID 112 (Q): H 7.798 7.798 7.619 0.179 RESID 113 (V): N 119.799 119.799 120.791 -0.992 RESID 113 (V): HA 3.705 3.705 3.841 -0.136 RESID 113 (V): C 178.303 178.303 178.108 0.195 RESID 113 (V): CA 66.277 66.277 64.967 1.310 RESID 113 (V): CB 31.954 31.954 31.622 0.332 RESID 113 (V): H 8.105 8.105 7.606 0.499 RESID 114 (V): N 118.265 118.265 116.973 1.292 RESID 114 (V): HA 3.392 3.392 3.687 -0.295 RESID 114 (V): C 177.360 177.360 177.830 -0.470 RESID 114 (V): CA 67.832 67.832 66.284 1.548 RESID 114 (V): CB 31.801 31.801 30.622 1.179 RESID 114 (V): H 8.180 8.180 8.213 -0.033 RESID 115 (T): N 113.460 113.460 115.508 -2.048 RESID 115 (T): HA 3.856 3.856 3.972 -0.116 RESID 115 (T): C 176.529 176.529 176.565 -0.036 RESID 115 (T): CA 66.706 66.706 66.425 0.281 RESID 115 (T): CB 69.008 69.008 68.433 0.575 RESID 115 (T): H 8.143 8.143 7.567 0.576 RESID 116 (Q): N 120.129 120.129 120.663 -0.534 RESID 116 (Q): HA 4.054 4.054 4.062 -0.008 RESID 116 (Q): C 178.100 178.100 178.383 -0.283 RESID 116 (Q): CA 58.950 58.950 59.172 -0.222 RESID 116 (Q): CB 28.244 28.244 28.621 -0.377 RESID 116 (Q): H 7.936 7.936 7.725 0.211 RESID 117 (R): N 117.838 117.838 119.408 -1.570 RESID 117 (R): HA 4.174 4.174 4.143 0.031 RESID 117 (R): C 179.138 179.138 178.912 0.226 RESID 117 (R): CA 57.461 57.461 58.010 -0.549 RESID 117 (R): CB 29.548 29.548 29.315 0.233 RESID 117 (R): H 8.240 8.240 7.771 0.469 RESID 118 (V): N 120.278 120.278 119.681 0.597 RESID 118 (V): HA 3.709 3.709 3.643 0.066 RESID 118 (V): C 177.597 177.597 177.741 -0.144 RESID 118 (V): CA 66.246 66.246 66.508 -0.262 RESID 118 (V): CB 31.785 31.785 31.223 0.562 RESID 118 (V): H 8.480 8.480 7.450 1.030 RESID 119 (R): N 120.197 120.197 118.315 1.882 RESID 119 (R): HA 4.173 4.173 4.350 -0.177 RESID 119 (R): C 178.864 178.864 178.640 0.224 RESID 119 (R): CA 58.772 58.772 58.592 0.180 RESID 119 (R): CB 29.873 29.873 29.749 0.124 RESID 119 (R): H 7.899 7.899 7.416 0.483 RESID 120 (E): N 118.768 118.768 119.996 -1.228 RESID 120 (E): HA 4.110 4.110 4.023 0.087 RESID 120 (E): C 177.823 177.823 178.748 -0.925 RESID 120 (E): CA 58.223 58.223 59.437 -1.214 RESID 120 (E): CB 29.854 29.854 29.336 0.518 RESID 120 (E): H 8.084 8.084 8.444 -0.360 RESID 121 (A): N 121.984 121.984 121.111 0.873 RESID 121 (A): HA 4.296 4.296 4.073 0.223 RESID 121 (A): C 178.586 178.586 180.122 -1.536 RESID 121 (A): CA 53.475 53.475 55.070 -1.595 RESID 121 (A): CB 18.856 18.856 18.307 0.549 RESID 121 (A): H 7.810 7.810 7.910 -0.100 RESID 122 (E): N 118.229 118.229 116.733 1.496 RESID 122 (E): HA 4.241 4.241 4.020 0.221 RESID 122 (E): C 176.839 176.839 178.732 -1.893 RESID 122 (E): CA 57.118 57.118 58.305 -1.187 RESID 122 (E): CB 30.018 30.018 29.294 0.724 RESID 122 (E): H 7.938 7.938 7.747 0.191 RESID 123 (R): N 120.601 120.601 119.596 1.005 RESID 123 (R): HA 4.348 4.348 4.202 0.146 RESID 123 (R): C 176.071 176.071 176.475 -0.404 RESID 123 (R): CA 56.510 56.510 57.209 -0.699 RESID 123 (R): CB 30.765 30.765 30.819 -0.054 RESID 123 (R): H 7.977 7.977 8.169 -0.192 N HA C CA CB H RESID 5 (L): 4.538 0.170 -0.094 0.233 0.243 -0.047 RESID 6 (L): -0.956 -0.066 1.159 0.508 -0.533 -0.136 RESID 7 (D): 2.124 0.062 0.811 0.516 -0.670 0.919 RESID 8 (A): -0.244 0.077 1.015 -0.080 -0.676 0.005 RESID 9 (L): 0.112 0.184 0.340 -0.051 -0.440 0.574 RESID 10 (T): 3.928 0.390 -0.278 2.475 -1.748 0.882 RESID 11 (I): 0.155 0.133 -0.069 -0.767 0.426 -0.273 RESID 12 (L): 1.817 0.109 0.364 0.626 1.403 0.266 RESID 13 (E): 0.758 0.217 1.289 0.849 1.186 -0.377 RESID 14 (K): 0.395 0.097 ----- 0.880 0.533 0.179 RESID 15 (E): ----- -0.690 ----- 0.920 1.752 ----- RESID 16 (K): ----- 0.262 ----- -0.415 0.711 ----- RESID 17 (G): ----- ----- ----- 1.032 ----- ----- RESID 18 (I): -5.890 -0.106 -0.678 0.328 2.100 0.395 RESID 19 (S): -1.617 -0.001 ----- -0.585 -0.219 -0.207 RESID 20 (K): -3.096 0.018 0.179 0.549 0.484 0.152 RESID 21 (E): -0.463 -0.105 0.175 0.443 0.003 -0.207 RESID 22 (I): 0.523 -0.066 1.584 -0.089 -0.725 0.009 RESID 23 (I): 0.235 -0.019 -0.294 0.447 -0.381 0.509 RESID 24 (I): 2.748 -0.127 0.057 0.708 -0.083 0.952 RESID 25 (E): 0.641 0.247 0.796 0.771 0.137 0.370 RESID 26 (A): -0.331 0.215 1.687 0.009 -0.440 -0.073 RESID 27 (I): 2.737 -0.050 -0.559 1.023 0.137 1.244 RESID 28 (E): 0.854 -0.219 -0.319 1.643 0.391 1.173 RESID 29 (A): -1.798 0.076 1.557 0.560 -0.002 0.095 RESID 30 (A): 0.293 0.129 1.615 -0.041 0.263 0.505 RESID 31 (L): -0.185 0.220 0.226 -1.437 0.149 0.870 RESID 32 (I): 3.325 0.072 0.691 0.631 -0.089 -0.174 RESID 33 (S): -1.209 0.189 0.483 -0.239 -0.597 -0.212 RESID 34 (A): -0.933 0.114 0.789 0.382 0.048 0.817 RESID 35 (Y): -0.069 0.092 -0.040 2.139 -0.652 0.615 RESID 36 (K): 0.629 0.002 0.068 0.774 0.217 0.522 RESID 37 (R): 0.241 0.006 -0.777 0.392 1.313 0.514 RESID 38 (N): -4.143 0.217 -1.309 -0.597 2.750 -0.358 RESID 39 (F): -0.545 -0.192 ----- 2.322 0.800 0.573 RESID 40 (N): ----- -0.573 ----- 4.155 ----- ----- RESID 41 (Q): ----- -0.159 -0.998 0.776 0.699 ----- RESID 42 (A): -2.571 0.203 -0.838 -0.489 1.414 -0.326 RESID 43 (Q): 2.894 -0.412 1.352 1.852 -0.706 -0.163 RESID 44 (N): 1.752 0.236 -0.085 -1.499 -1.305 0.622 RESID 45 (V): -2.806 0.916 0.999 -2.173 0.276 -0.414 RESID 46 (R): -4.047 -0.231 -0.412 0.099 2.627 -0.129 RESID 47 (V): -2.828 0.430 -2.214 -1.527 1.078 -0.083 RESID 48 (D): 1.821 0.009 -0.947 -0.496 2.116 0.616 RESID 49 (L): 5.421 0.019 -0.960 0.088 -1.076 0.765 RESID 50 (N): 2.914 -0.426 1.225 1.582 0.682 -0.358 RESID 51 (R): 1.636 -0.427 -0.569 -0.362 0.168 0.244 RESID 52 (E): -3.115 0.164 0.793 0.030 1.216 0.044 RESID 53 (T): -2.298 -0.092 1.118 0.543 1.734 0.507 RESID 54 (G): 1.011 ----- -1.842 -0.872 ----- 0.617 RESID 55 (S): -0.448 -0.444 0.832 0.967 -1.686 -0.084 RESID 56 (I): 4.470 0.647 0.590 -0.047 -1.592 0.003 RESID 57 (R): 0.756 0.195 0.245 0.397 1.667 0.284 RESID 58 (V): -1.041 0.188 0.181 -0.473 0.875 0.430 RESID 59 (F): -1.293 -0.343 0.042 1.490 -0.540 0.676 RESID 60 (A): 0.949 0.268 -0.438 -0.504 1.933 0.785 RESID 61 (R): -3.688 0.274 0.923 -0.982 0.239 -0.266 RESID 62 (K): -0.676 0.211 -0.713 -0.286 1.176 0.979 RESID 63 (D): -2.246 0.064 -1.182 0.260 1.474 -0.505 RESID 64 (V): -4.021 0.159 1.687 -1.423 -1.004 0.035 RESID 65 (V): 0.778 0.295 0.022 -0.168 0.714 0.083 RESID 66 (D): -0.939 0.176 0.903 0.546 0.266 -0.098 RESID 67 (E): 2.821 0.044 -0.431 0.793 -0.890 0.043 RESID 68 (V): 3.265 -0.068 0.400 -1.013 1.049 0.181 RESID 69 (Y): 3.640 0.012 0.325 1.771 -0.077 1.616 RESID 70 (D): -0.385 -0.162 0.237 -0.122 1.409 0.632 RESID 71 (Q): 3.264 0.344 -1.099 -0.709 -0.228 0.450 RESID 72 (R): -0.159 0.077 2.441 1.381 -0.455 0.191 RESID 73 (L): 5.175 -0.005 0.980 0.114 2.842 -0.016 RESID 74 (E): -3.031 0.784 -0.192 -1.456 1.042 -0.493 RESID 75 (I): -0.179 0.048 -1.552 -1.277 0.770 0.657 RESID 76 (S): -1.248 -0.235 0.122 -1.515 1.144 0.063 RESID 77 (I): -5.549 0.204 -1.050 -1.875 -0.214 -0.032 RESID 78 (E): 3.582 0.091 1.526 1.030 0.246 -0.293 RESID 79 (E): -0.444 -0.086 1.313 0.535 -0.162 0.345 RESID 80 (A): 0.945 -0.150 -0.126 0.807 0.812 1.147 RESID 81 (Q): -0.782 0.419 0.131 -0.273 -1.339 0.921 RESID 82 (G): -1.230 ----- -0.090 -0.591 ----- -0.570 RESID 83 (I): 9.009 -0.474 1.690 2.676 -1.755 0.100 RESID 84 (H): -1.124 -0.228 ----- 1.084 1.254 -0.237 RESID 85 (P): ----- -0.185 0.092 0.376 0.369 ----- RESID 86 (E): -1.368 0.172 0.295 -0.567 -0.281 1.198 RESID 87 (Y): -0.507 0.536 -1.908 -0.275 0.073 0.059 RESID 88 (M): 1.155 0.058 1.758 -1.609 1.807 0.650 RESID 89 (V): -4.317 -0.335 0.521 0.632 0.744 -0.298 RESID 90 (G): 0.406 ----- 1.021 -0.125 ----- -0.421 RESID 91 (D): -0.368 -0.234 -0.555 2.366 -0.720 0.072 RESID 92 (V): 4.150 -0.392 1.388 1.893 -1.015 0.111 RESID 93 (V): 1.693 -0.010 0.007 0.614 -0.952 0.727 RESID 94 (E): -4.651 0.463 0.157 -0.375 0.902 -0.112 RESID 95 (I): -1.327 0.124 -0.432 -0.950 0.900 1.055 RESID 96 (E): 0.236 0.094 1.251 -0.138 -1.011 0.348 RESID 97 (V): -5.690 0.390 1.098 -0.797 -1.585 -0.100 RESID 98 (T): 2.453 -0.537 ----- 1.904 0.854 0.163 RESID 99 (P): ----- -0.189 ----- -0.138 0.476 ----- RESID 100 (K): ----- 0.003 ----- 0.879 -0.334 ----- RESID 101 (D): ----- 0.167 0.158 0.734 -0.404 ----- RESID 102 (F): -2.452 0.087 -0.769 0.757 0.425 0.152 RESID 103 (G): ----- ----- ----- 0.174 ----- ----- RESID 104 (R): 1.467 0.042 0.550 0.853 0.061 0.451 RESID 105 (I): -0.743 0.260 1.687 -1.433 0.727 -0.169 RESID 106 (A): 3.265 0.037 -0.462 -0.384 0.969 0.567 RESID 107 (A): -1.011 0.018 0.585 0.703 0.175 0.338 RESID 108 (Q): -1.269 0.106 0.403 -0.268 0.001 -0.519 RESID 109 (T): 1.621 -0.201 -0.299 1.317 -0.125 0.196 RESID 110 (A): -2.268 -0.193 -0.487 0.886 0.120 0.415 RESID 111 (K): -2.756 -0.036 0.871 0.457 0.573 -0.810 RESID 112 (Q): 2.153 -0.069 -0.101 1.042 -0.275 0.179 RESID 113 (V): -0.992 -0.136 0.195 1.310 0.332 0.499 RESID 114 (V): 1.292 -0.295 -0.470 1.548 1.179 -0.033 RESID 115 (T): -2.048 -0.116 -0.036 0.281 0.575 0.576 RESID 116 (Q): -0.534 -0.008 -0.283 -0.222 -0.377 0.211 RESID 117 (R): -1.570 0.031 0.226 -0.549 0.233 0.469 RESID 118 (V): 0.597 0.066 -0.144 -0.262 0.562 1.030 RESID 119 (R): 1.882 -0.177 0.224 0.180 0.124 0.483 RESID 120 (E): -1.228 0.087 -0.925 -1.214 0.518 -0.360 RESID 121 (A): 0.873 0.223 -1.536 -1.595 0.549 -0.100 RESID 122 (E): 1.496 0.221 -1.893 -1.187 0.724 0.191 RESID 123 (R): 1.005 0.146 -0.404 -0.699 -0.054 -0.192 DATA CS_STAT_INFO N RMS: 2.516 ppm Count: 109 Average Difference: -0.047 +/- 2.528 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 125 Average Difference: -0.057 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 108 Average Difference: -0.167 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 120 Average Difference: -0.214 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 0.987 ppm Count: 114 Average Difference: -0.285 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 109 Average Difference: -0.239 +/- 0.469 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.038 0.100 RESID 4 (E): C 179.152 179.152 178.139 1.013 RESID 4 (E): CA 59.566 59.566 59.582 -0.016 RESID 4 (E): CB 29.407 29.407 29.178 0.229 RESID 5 (L): N 121.360 121.360 117.699 3.661 RESID 5 (L): HA 4.195 4.195 4.031 0.164 RESID 5 (L): C 178.179 178.179 178.118 0.061 RESID 5 (L): CA 57.830 57.830 57.423 0.407 RESID 5 (L): CB 41.630 41.630 41.222 0.408 RESID 5 (L): H 7.877 7.877 7.708 0.169 RESID 6 (L): N 118.058 118.058 119.122 -1.064 RESID 6 (L): HA 3.919 3.919 3.823 0.096 RESID 6 (L): C 180.274 180.274 179.169 1.105 RESID 6 (L): CA 58.221 58.221 58.013 0.208 RESID 6 (L): CB 40.684 40.684 40.997 -0.313 RESID 6 (L): H 7.685 7.685 8.041 -0.356 RESID 7 (D): N 120.662 120.662 117.839 2.823 RESID 7 (D): HA 4.416 4.416 4.377 0.039 RESID 7 (D): C 178.738 178.738 177.726 1.012 RESID 7 (D): CA 57.519 57.519 56.824 0.695 RESID 7 (D): CB 40.167 40.167 40.623 -0.456 RESID 7 (D): H 8.427 8.427 7.781 0.646 RESID 8 (A): N 122.612 122.612 122.579 0.033 RESID 8 (A): HA 4.146 4.146 4.079 0.067 RESID 8 (A): C 180.787 180.787 179.843 0.944 RESID 8 (A): CA 55.165 55.165 54.955 0.210 RESID 8 (A): CB 17.711 17.711 18.290 -0.579 RESID 8 (A): H 7.847 7.847 7.192 0.655 RESID 9 (L): N 116.977 116.977 117.814 -0.837 RESID 9 (L): HA 4.115 4.115 3.837 0.278 RESID 9 (L): C 179.510 179.510 179.339 0.171 RESID 9 (L): CA 57.468 57.468 58.026 -0.558 RESID 9 (L): CB 41.203 41.203 41.605 -0.402 RESID 9 (L): H 8.256 8.256 7.644 0.612 RESID 10 (T): N 118.764 118.764 115.439 3.325 RESID 10 (T): HA 4.487 4.487 3.921 0.566 RESID 10 (T): C 176.567 176.567 177.141 -0.574 RESID 10 (T): CA 68.768 68.768 66.671 2.097 RESID 10 (T): CB 66.961 66.961 68.680 -1.720 RESID 10 (T): H 8.218 8.218 7.397 0.821 RESID 11 (I): N 122.555 122.555 121.169 1.386 RESID 11 (I): HA 3.779 3.779 3.733 0.046 RESID 11 (I): C 177.793 177.793 177.672 0.121 RESID 11 (I): CA 64.695 64.695 64.928 -0.233 RESID 11 (I): CB 37.856 37.856 37.675 0.181 RESID 11 (I): H 7.632 7.632 7.873 -0.241 RESID 12 (L): N 120.469 120.469 118.276 2.193 RESID 12 (L): HA 4.065 4.065 4.072 -0.007 RESID 12 (L): C 179.139 179.139 178.776 0.363 RESID 12 (L): CA 57.944 57.944 56.931 1.013 RESID 12 (L): CB 42.170 42.170 41.125 1.045 RESID 12 (L): H 7.951 7.951 7.731 0.220 RESID 13 (E): N 119.669 119.669 119.369 0.300 RESID 13 (E): HA 4.183 4.183 3.987 0.196 RESID 13 (E): C 179.007 179.007 177.294 1.713 RESID 13 (E): CA 59.703 59.703 58.728 0.975 RESID 13 (E): CB 30.110 30.110 29.350 0.760 RESID 13 (E): H 8.003 8.003 7.943 0.060 RESID 14 (K): N 118.935 118.935 117.588 1.347 RESID 14 (K): HA 4.124 4.124 4.099 0.025 RESID 14 (K): CA 58.847 58.847 57.499 1.348 RESID 14 (K): CB 33.053 33.053 32.630 0.423 RESID 14 (K): H 7.862 7.862 7.373 0.489 RESID 15 (E): HA 3.693 3.693 4.265 -0.572 RESID 15 (E): CA 56.688 56.688 56.685 0.003 RESID 15 (E): CB 32.204 32.204 30.273 1.931 RESID 16 (K): HA 4.678 4.678 4.428 0.250 RESID 16 (K): CA 55.135 55.135 55.399 -0.264 RESID 16 (K): CB 34.049 34.049 33.717 0.332 RESID 17 (G): CA 46.541 46.541 45.265 1.276 RESID 18 (I): N 115.364 115.364 115.996 -0.632 RESID 18 (I): HA 4.079 4.079 4.465 -0.386 RESID 18 (I): C 174.751 174.751 174.331 0.420 RESID 18 (I): CA 60.333 60.333 59.128 1.205 RESID 18 (I): CB 39.044 39.044 40.521 -1.477 RESID 18 (I): H 8.203 8.203 7.349 0.854 RESID 19 (S): N 119.891 119.891 119.274 0.617 RESID 19 (S): HA 4.362 4.362 4.830 -0.468 RESID 19 (S): CA 58.476 58.476 56.641 1.835 RESID 19 (S): CB 63.533 63.533 65.613 -2.080 RESID 19 (S): H 8.253 8.253 8.400 -0.147 RESID 20 (K): N 124.782 124.782 124.595 0.187 RESID 20 (K): HA 4.137 4.137 4.112 0.025 RESID 20 (K): C 177.889 177.889 177.651 0.238 RESID 20 (K): CA 59.485 59.485 58.766 0.719 RESID 20 (K): CB 32.711 32.711 31.987 0.724 RESID 20 (K): H 8.918 8.918 8.875 0.043 RESID 21 (E): N 117.831 117.831 118.054 -0.223 RESID 21 (E): HA 3.957 3.957 4.047 -0.090 RESID 21 (E): C 178.822 178.822 178.782 0.040 RESID 21 (E): CA 59.529 59.529 59.078 0.451 RESID 21 (E): CB 29.237 29.237 29.206 0.031 RESID 21 (E): H 8.361 8.361 8.599 -0.238 RESID 22 (I): N 118.690 118.690 118.280 0.410 RESID 22 (I): HA 3.884 3.884 3.910 -0.026 RESID 22 (I): C 179.247 179.247 177.467 1.780 RESID 22 (I): CA 63.735 63.735 63.850 -0.115 RESID 22 (I): CB 37.415 37.415 37.950 -0.535 RESID 22 (I): H 7.353 7.353 7.406 -0.053 RESID 23 (I): N 120.880 120.880 120.888 -0.008 RESID 23 (I): HA 3.733 3.733 3.706 0.027 RESID 23 (I): C 177.817 177.817 177.945 -0.128 RESID 23 (I): CA 64.172 64.172 63.840 0.332 RESID 23 (I): CB 36.473 36.473 36.843 -0.370 RESID 23 (I): H 7.571 7.571 7.247 0.324 RESID 24 (I): N 121.460 121.460 119.025 2.435 RESID 24 (I): HA 3.486 3.486 3.610 -0.124 RESID 24 (I): C 177.759 177.759 177.761 -0.002 RESID 24 (I): CA 66.641 66.641 66.114 0.527 RESID 24 (I): CB 37.307 37.307 37.316 -0.009 RESID 24 (I): H 8.709 8.709 7.702 1.007 RESID 25 (E): N 119.323 119.323 118.340 0.983 RESID 25 (E): HA 4.177 4.177 3.929 0.248 RESID 25 (E): C 179.348 179.348 178.548 0.800 RESID 25 (E): CA 59.951 59.951 59.230 0.721 RESID 25 (E): CB 29.340 29.340 29.138 0.202 RESID 25 (E): H 8.048 8.048 7.813 0.235 RESID 26 (A): N 122.390 122.390 122.898 -0.508 RESID 26 (A): HA 4.325 4.325 4.130 0.195 RESID 26 (A): C 181.440 181.440 179.665 1.775 RESID 26 (A): CA 54.935 54.935 54.910 0.025 RESID 26 (A): CB 17.834 17.834 18.347 -0.513 RESID 26 (A): H 7.768 7.768 7.831 -0.063 RESID 27 (I): N 122.342 122.342 119.585 2.757 RESID 27 (I): HA 3.575 3.575 3.593 -0.018 RESID 27 (I): C 177.541 177.541 178.064 -0.523 RESID 27 (I): CA 66.536 66.536 65.850 0.686 RESID 27 (I): CB 37.886 37.886 37.627 0.259 RESID 27 (I): H 8.805 8.805 7.693 1.112 RESID 28 (E): N 120.188 120.188 118.770 1.418 RESID 28 (E): HA 3.687 3.687 3.933 -0.246 RESID 28 (E): C 178.707 178.707 179.030 -0.323 RESID 28 (E): CA 61.458 61.458 59.960 1.498 RESID 28 (E): CB 29.624 29.624 29.152 0.472 RESID 28 (E): H 8.882 8.882 7.762 1.120 RESID 29 (A): N 119.293 119.293 121.385 -2.092 RESID 29 (A): HA 4.214 4.214 4.135 0.079 RESID 29 (A): C 181.200 181.200 179.776 1.424 RESID 29 (A): CA 55.435 55.435 54.821 0.615 RESID 29 (A): CB 18.090 18.090 18.088 0.002 RESID 29 (A): H 8.065 8.065 7.859 0.206 RESID 30 (A): N 121.729 121.729 121.933 -0.204 RESID 30 (A): HA 4.307 4.307 4.149 0.158 RESID 30 (A): C 181.315 181.315 179.618 1.697 RESID 30 (A): CA 54.594 54.594 54.694 -0.100 RESID 30 (A): CB 18.704 18.704 18.441 0.263 RESID 30 (A): H 8.099 8.099 7.743 0.356 RESID 31 (L): N 120.900 120.900 120.862 0.038 RESID 31 (L): HA 4.347 4.347 4.055 0.292 RESID 31 (L): C 179.137 179.137 179.059 0.078 RESID 31 (L): CA 57.569 57.569 59.304 -1.735 RESID 31 (L): CB 42.353 42.353 42.056 0.297 RESID 31 (L): H 8.863 8.863 8.187 0.676 RESID 32 (I): N 122.410 122.410 118.578 3.832 RESID 32 (I): HA 3.699 3.699 3.679 0.020 RESID 32 (I): C 178.303 178.303 177.610 0.693 RESID 32 (I): CA 66.066 66.066 65.468 0.598 RESID 32 (I): CB 37.882 37.882 37.931 -0.049 RESID 32 (I): H 8.234 8.234 8.430 -0.196 RESID 33 (S): N 114.201 114.201 115.743 -1.542 RESID 33 (S): HA 4.311 4.311 4.151 0.160 RESID 33 (S): C 177.012 177.012 176.366 0.646 RESID 33 (S): CA 61.860 61.860 61.742 0.118 RESID 33 (S): CB 62.508 62.508 63.106 -0.598 RESID 33 (S): H 7.558 7.558 7.799 -0.241 RESID 34 (A): N 122.893 122.893 124.846 -1.953 RESID 34 (A): HA 4.215 4.215 4.139 0.076 RESID 34 (A): C 180.814 180.814 179.140 1.674 RESID 34 (A): CA 55.283 55.283 54.897 0.387 RESID 34 (A): CB 18.273 18.273 18.263 0.010 RESID 34 (A): H 8.409 8.409 7.892 0.517 RESID 35 (Y): N 120.259 120.259 119.229 1.030 RESID 35 (Y): HA 4.393 4.393 4.321 0.072 RESID 35 (Y): C 177.892 177.892 178.205 -0.313 RESID 35 (Y): CA 63.071 63.071 61.071 2.001 RESID 35 (Y): CB 38.021 38.021 38.917 -0.896 RESID 35 (Y): H 8.975 8.975 8.246 0.729 RESID 36 (K): N 120.942 120.942 119.803 1.139 RESID 36 (K): HA 4.032 4.032 3.983 0.049 RESID 36 (K): C 177.797 177.797 179.147 -1.350 RESID 36 (K): CA 59.900 59.900 59.651 0.249 RESID 36 (K): CB 32.429 32.429 32.098 0.331 RESID 36 (K): H 8.654 8.654 8.429 0.225 RESID 37 (R): N 115.139 115.139 117.842 -2.703 RESID 37 (R): HA 4.101 4.101 4.059 0.042 RESID 37 (R): C 177.517 177.517 178.084 -0.567 RESID 37 (R): CA 58.276 58.276 58.612 -0.336 RESID 37 (R): CB 31.014 31.014 29.709 1.305 RESID 37 (R): H 8.138 8.138 7.726 0.412 RESID 38 (N): N 112.555 112.555 116.164 -3.609 RESID 38 (N): HA 4.540 4.540 4.307 0.233 RESID 38 (N): C 173.994 173.994 174.996 -1.002 RESID 38 (N): CA 54.722 54.722 55.030 -0.308 RESID 38 (N): CB 42.077 42.077 39.325 2.752 RESID 38 (N): H 7.426 7.426 7.892 -0.466 RESID 39 (F): N 116.711 116.711 117.025 -0.314 RESID 39 (F): HA 4.569 4.569 4.699 -0.130 RESID 39 (F): CA 58.913 58.913 56.671 2.242 RESID 39 (F): CB 39.781 39.781 38.795 0.986 RESID 39 (F): H 7.959 7.959 7.593 0.366 RESID 40 (N): HA 4.018 4.018 4.579 -0.561 RESID 40 (N): CA 58.944 58.944 55.254 3.690 RESID 41 (Q): HA 4.298 4.298 4.455 -0.157 RESID 41 (Q): C 175.237 175.237 175.814 -0.577 RESID 41 (Q): CA 57.360 57.360 56.540 0.820 RESID 41 (Q): CB 28.724 28.724 28.212 0.512 RESID 42 (A): N 120.514 120.514 121.861 -1.347 RESID 42 (A): HA 4.622 4.622 4.429 0.193 RESID 42 (A): C 175.922 175.922 177.053 -1.131 RESID 42 (A): CA 51.841 51.841 52.033 -0.192 RESID 42 (A): CB 21.576 21.576 19.965 1.611 RESID 42 (A): H 7.817 7.817 8.119 -0.302 RESID 43 (Q): N 117.594 117.594 114.914 2.680 RESID 43 (Q): HA 4.265 4.265 4.553 -0.288 RESID 43 (Q): C 174.942 174.942 173.534 1.408 RESID 43 (Q): CA 57.047 57.047 55.016 2.031 RESID 43 (Q): CB 30.863 30.863 31.584 -0.721 RESID 43 (Q): H 7.400 7.400 7.543 -0.143 RESID 44 (N): N 120.467 120.467 119.266 1.201 RESID 44 (N): HA 5.005 5.005 4.725 0.280 RESID 44 (N): C 174.365 174.365 174.385 -0.020 RESID 44 (N): CA 52.381 52.381 52.955 -0.574 RESID 44 (N): CB 38.177 38.177 39.101 -0.924 RESID 44 (N): H 9.123 9.123 8.499 0.624 RESID 45 (V): N 115.479 115.479 116.069 -0.590 RESID 45 (V): HA 5.376 5.376 4.255 1.121 RESID 45 (V): C 174.908 174.908 173.536 1.372 RESID 45 (V): CA 59.022 59.022 62.134 -3.112 RESID 45 (V): CB 35.776 35.776 34.934 0.842 RESID 45 (V): H 7.732 7.732 8.070 -0.338 RESID 46 (R): N 121.146 121.146 123.918 -2.772 RESID 46 (R): HA 4.566 4.566 4.806 -0.240 RESID 46 (R): C 173.790 173.790 174.486 -0.696 RESID 46 (R): CA 54.762 54.762 53.990 0.772 RESID 46 (R): CB 33.946 33.946 32.293 1.653 RESID 46 (R): H 8.850 8.850 8.957 -0.107 RESID 47 (V): N 122.339 122.339 125.603 -3.264 RESID 47 (V): HA 4.741 4.741 4.144 0.597 RESID 47 (V): C 173.541 173.541 176.152 -2.611 RESID 47 (V): CA 60.893 60.893 62.192 -1.299 RESID 47 (V): CB 33.563 33.563 32.343 1.220 RESID 47 (V): H 8.444 8.444 8.604 -0.160 RESID 48 (D): N 127.701 127.701 128.093 -0.392 RESID 48 (D): HA 4.946 4.946 4.961 -0.015 RESID 48 (D): C 173.744 173.744 174.557 -0.813 RESID 48 (D): CA 52.651 52.651 53.757 -1.106 RESID 48 (D): CB 45.225 45.225 43.583 1.643 RESID 48 (D): H 9.068 9.068 8.941 0.127 RESID 49 (L): N 130.945 130.945 125.607 5.338 RESID 49 (L): HA 4.774 4.774 4.865 -0.091 RESID 49 (L): C 174.531 174.531 175.407 -0.876 RESID 49 (L): CA 54.337 54.337 53.784 0.553 RESID 49 (L): CB 43.192 43.192 44.893 -1.701 RESID 49 (L): H 9.369 9.369 8.344 1.025 RESID 50 (N): N 126.268 126.268 123.078 3.190 RESID 50 (N): HA 4.629 4.629 5.101 -0.472 RESID 50 (N): C 176.602 176.602 175.458 1.144 RESID 50 (N): CA 54.048 54.048 52.206 1.842 RESID 50 (N): CB 39.891 39.891 39.114 0.777 RESID 50 (N): H 8.672 8.672 8.732 -0.060 RESID 51 (R): N 125.897 125.897 124.791 1.106 RESID 51 (R): HA 3.789 3.789 4.048 -0.259 RESID 51 (R): C 175.681 175.681 176.532 -0.851 RESID 51 (R): CA 58.162 58.162 58.376 -0.214 RESID 51 (R): CB 29.944 29.944 29.878 0.066 RESID 51 (R): H 8.984 8.984 8.772 0.212 RESID 52 (E): N 116.733 116.733 118.564 -1.831 RESID 52 (E): HA 4.368 4.368 4.217 0.151 RESID 52 (E): C 178.049 178.049 177.218 0.831 RESID 52 (E): CA 58.048 58.048 58.243 -0.195 RESID 52 (E): CB 30.716 30.716 29.339 1.377 RESID 52 (E): H 8.541 8.541 8.564 -0.023 RESID 53 (T): N 106.556 106.556 107.538 -0.982 RESID 53 (T): HA 4.424 4.424 4.617 -0.193 RESID 53 (T): C 176.352 176.352 175.163 1.189 RESID 53 (T): CA 61.320 61.320 61.198 0.122 RESID 53 (T): CB 71.220 71.220 69.869 1.351 RESID 53 (T): H 8.085 8.085 7.566 0.519 RESID 54 (G): N 111.843 111.843 110.867 0.976 RESID 54 (G): C 172.690 172.690 174.491 -1.801 RESID 54 (G): CA 45.417 45.417 46.159 -0.742 RESID 54 (G): H 8.330 8.330 7.819 0.511 RESID 55 (S): N 113.844 113.844 113.683 0.161 RESID 55 (S): HA 4.279 4.279 4.666 -0.387 RESID 55 (S): C 174.127 174.127 173.115 1.012 RESID 55 (S): CA 59.229 59.229 57.572 1.657 RESID 55 (S): CB 63.939 63.939 65.354 -1.415 RESID 55 (S): H 7.653 7.653 7.649 0.004 RESID 56 (I): N 125.286 125.286 120.587 4.699 RESID 56 (I): HA 5.082 5.082 4.589 0.493 RESID 56 (I): C 175.346 175.346 174.539 0.807 RESID 56 (I): CA 59.967 59.967 60.213 -0.246 RESID 56 (I): CB 40.165 40.165 41.455 -1.290 RESID 56 (I): H 8.478 8.478 8.465 0.013 RESID 57 (R): N 126.332 126.332 125.817 0.515 RESID 57 (R): HA 4.740 4.740 4.511 0.229 RESID 57 (R): C 173.921 173.921 173.545 0.376 RESID 57 (R): CA 54.311 54.311 53.593 0.718 RESID 57 (R): CB 35.805 35.805 33.977 1.828 RESID 57 (R): H 8.590 8.590 8.768 -0.178 RESID 58 (V): N 120.987 120.987 122.826 -1.839 RESID 58 (V): HA 4.334 4.334 4.441 -0.107 RESID 58 (V): C 174.204 174.204 174.481 -0.277 RESID 58 (V): CA 60.861 60.861 60.610 0.251 RESID 58 (V): CB 33.383 33.383 31.986 1.397 RESID 58 (V): H 8.585 8.585 8.215 0.370 RESID 59 (F): N 124.913 124.913 125.925 -1.012 RESID 59 (F): HA 5.046 5.046 5.349 -0.303 RESID 59 (F): C 174.446 174.446 174.224 0.222 RESID 59 (F): CA 56.695 56.695 55.231 1.464 RESID 59 (F): CB 42.779 42.779 43.325 -0.546 RESID 59 (F): H 8.920 8.920 8.599 0.321 RESID 60 (A): N 124.035 124.035 122.354 1.681 RESID 60 (A): HA 5.102 5.102 4.808 0.294 RESID 60 (A): C 176.017 176.017 176.383 -0.366 RESID 60 (A): CA 50.083 50.083 50.602 -0.519 RESID 60 (A): CB 22.400 22.400 20.465 1.935 RESID 60 (A): H 9.457 9.457 8.781 0.676 RESID 61 (R): N 121.530 121.530 125.492 -3.962 RESID 61 (R): HA 4.958 4.958 4.697 0.261 RESID 61 (R): C 176.737 176.737 175.781 0.956 RESID 61 (R): CA 55.375 55.375 56.329 -0.954 RESID 61 (R): CB 31.230 31.230 30.914 0.316 RESID 61 (R): H 8.447 8.447 8.760 -0.313 RESID 62 (K): N 124.784 124.784 126.008 -1.224 RESID 62 (K): HA 4.709 4.709 4.512 0.197 RESID 62 (K): C 173.899 173.899 174.618 -0.719 RESID 62 (K): CA 54.812 54.812 55.066 -0.254 RESID 62 (K): CB 37.147 37.147 35.819 1.328 RESID 62 (K): H 9.137 9.137 8.603 0.534 RESID 63 (D): N 122.552 122.552 124.860 -2.308 RESID 63 (D): HA 4.877 4.877 4.663 0.214 RESID 63 (D): C 175.560 175.560 176.604 -1.044 RESID 63 (D): CA 54.576 54.576 54.465 0.111 RESID 63 (D): CB 42.841 42.841 41.156 1.685 RESID 63 (D): H 8.334 8.334 8.702 -0.368 RESID 64 (V): N 123.109 123.109 126.661 -3.552 RESID 64 (V): HA 4.557 4.557 4.486 0.071 RESID 64 (V): C 177.260 177.260 175.446 1.814 RESID 64 (V): CA 62.268 62.268 63.493 -1.225 RESID 64 (V): CB 30.348 30.348 30.837 -0.489 RESID 64 (V): H 8.693 8.693 8.408 0.285 RESID 65 (V): N 122.320 122.320 122.753 -0.433 RESID 65 (V): HA 4.939 4.939 4.579 0.360 RESID 65 (V): C 174.754 174.754 175.145 -0.391 RESID 65 (V): CA 59.173 59.173 59.254 -0.081 RESID 65 (V): CB 36.289 36.289 35.345 0.944 RESID 65 (V): H 8.656 8.656 8.718 -0.062 RESID 66 (D): N 119.805 119.805 120.259 -0.454 RESID 66 (D): HA 4.499 4.499 4.468 0.031 RESID 66 (D): C 176.565 176.565 176.452 0.113 RESID 66 (D): CA 57.236 57.236 56.727 0.509 RESID 66 (D): CB 41.662 41.662 41.079 0.583 RESID 66 (D): H 8.628 8.628 8.630 -0.002 RESID 67 (E): N 117.604 117.604 116.714 0.890 RESID 67 (E): HA 4.350 4.350 4.481 -0.131 RESID 67 (E): C 173.736 173.736 175.724 -1.988 RESID 67 (E): CA 55.203 55.203 54.981 0.222 RESID 67 (E): CB 32.240 32.240 32.913 -0.673 RESID 67 (E): H 7.525 7.525 7.690 -0.165 RESID 68 (V): N 125.774 125.774 123.094 2.680 RESID 68 (V): HA 3.578 3.578 3.934 -0.356 RESID 68 (V): C 175.885 175.885 175.488 0.397 RESID 68 (V): CA 63.397 63.397 64.606 -1.208 RESID 68 (V): CB 32.452 32.452 31.419 1.033 RESID 68 (V): H 8.573 8.573 8.688 -0.115 RESID 69 (Y): N 129.859 129.859 127.088 2.771 RESID 69 (Y): HA 4.642 4.642 4.634 0.008 RESID 69 (Y): C 176.100 176.100 175.472 0.628 RESID 69 (Y): CA 59.092 59.092 58.392 0.700 RESID 69 (Y): CB 39.830 39.830 40.516 -0.686 RESID 69 (Y): H 9.801 9.801 8.885 0.916 RESID 70 (D): N 120.204 120.204 120.698 -0.494 RESID 70 (D): HA 4.772 4.772 4.885 -0.113 RESID 70 (D): C 176.622 176.622 176.253 0.369 RESID 70 (D): CA 52.885 52.885 52.997 -0.112 RESID 70 (D): CB 41.878 41.878 40.675 1.203 RESID 70 (D): H 8.348 8.348 8.026 0.322 RESID 71 (Q): N 125.440 125.440 124.116 1.324 RESID 71 (Q): HA 4.315 4.315 3.986 0.329 RESID 71 (Q): C 175.819 175.819 176.639 -0.820 RESID 71 (Q): CA 57.914 57.914 58.563 -0.649 RESID 71 (Q): CB 28.307 28.307 28.728 -0.421 RESID 71 (Q): H 9.097 9.097 8.664 0.433 RESID 72 (R): N 116.306 116.306 115.491 0.815 RESID 72 (R): HA 4.252 4.252 4.133 0.119 RESID 72 (R): C 178.087 178.087 175.645 2.442 RESID 72 (R): CA 58.532 58.532 57.296 1.236 RESID 72 (R): CB 30.143 30.143 30.564 -0.421 RESID 72 (R): H 8.534 8.534 8.299 0.235 RESID 73 (L): N 116.734 116.734 113.562 3.172 RESID 73 (L): HA 4.621 4.621 4.668 -0.047 RESID 73 (L): C 175.946 175.946 175.013 0.933 RESID 73 (L): CA 55.250 55.250 55.591 -0.341 RESID 73 (L): CB 46.960 46.960 44.478 2.482 RESID 73 (L): H 7.460 7.460 7.451 0.009 RESID 74 (E): N 118.787 118.787 122.114 -3.327 RESID 74 (E): HA 5.403 5.403 4.617 0.786 RESID 74 (E): C 173.709 173.709 174.499 -0.790 RESID 74 (E): CA 54.914 54.914 55.857 -0.943 RESID 74 (E): CB 35.053 35.053 33.422 1.631 RESID 74 (E): H 7.752 7.752 8.054 -0.302 RESID 75 (I): N 119.803 119.803 123.085 -3.282 RESID 75 (I): HA 4.507 4.507 4.499 0.008 RESID 75 (I): C 172.126 172.126 174.194 -2.068 RESID 75 (I): CA 58.664 58.664 60.126 -1.462 RESID 75 (I): CB 42.560 42.560 41.859 0.701 RESID 75 (I): H 8.975 8.975 8.764 0.211 RESID 76 (S): N 123.236 123.236 124.163 -0.927 RESID 76 (S): HA 4.505 4.505 4.834 -0.329 RESID 76 (S): C 176.145 176.145 175.779 0.366 RESID 76 (S): CA 58.108 58.108 58.696 -0.588 RESID 76 (S): CB 65.000 65.000 63.976 1.024 RESID 76 (S): H 8.810 8.810 8.721 0.089 RESID 77 (I): N 120.629 120.629 126.682 -6.053 RESID 77 (I): HA 3.935 3.935 3.726 0.209 RESID 77 (I): C 175.806 175.806 176.905 -1.099 RESID 77 (I): CA 61.928 61.928 63.831 -1.903 RESID 77 (I): CB 38.031 38.031 38.272 -0.241 RESID 77 (I): H 8.321 8.321 8.437 -0.116 RESID 78 (E): N 121.032 121.032 117.354 3.678 RESID 78 (E): HA 4.082 4.082 3.999 0.083 RESID 78 (E): C 179.829 179.829 178.356 1.473 RESID 78 (E): CA 60.180 60.180 59.246 0.934 RESID 78 (E): CB 28.988 28.988 28.702 0.286 RESID 78 (E): H 8.222 8.222 8.539 -0.317 RESID 79 (E): N 120.710 120.710 121.247 -0.537 RESID 79 (E): HA 4.012 4.012 4.115 -0.103 RESID 79 (E): C 180.339 180.339 178.998 1.341 RESID 79 (E): CA 59.332 59.332 58.781 0.551 RESID 79 (E): CB 29.317 29.317 29.335 -0.018 RESID 79 (E): H 7.908 7.908 7.668 0.240 RESID 80 (A): N 122.879 122.879 122.000 0.879 RESID 80 (A): HA 3.966 3.966 4.141 -0.175 RESID 80 (A): C 179.833 179.833 179.986 -0.153 RESID 80 (A): CA 55.881 55.881 55.045 0.836 RESID 80 (A): CB 18.870 18.870 18.078 0.792 RESID 80 (A): H 9.132 9.132 8.049 1.083 RESID 81 (Q): N 115.829 115.829 116.742 -0.913 RESID 81 (Q): HA 4.749 4.749 4.323 0.426 RESID 81 (Q): C 178.126 178.126 178.018 0.108 RESID 81 (Q): CA 57.682 57.682 58.033 -0.351 RESID 81 (Q): CB 27.307 27.307 28.653 -1.346 RESID 81 (Q): H 8.709 8.709 7.786 0.923 RESID 82 (G): N 105.531 105.531 106.700 -1.169 RESID 82 (G): C 174.917 174.917 175.037 -0.120 RESID 82 (G): CA 45.915 45.915 46.530 -0.615 RESID 82 (G): H 7.479 7.479 8.051 -0.572 RESID 83 (I): N 122.828 122.828 113.757 9.071 RESID 83 (I): HA 3.970 3.970 4.446 -0.476 RESID 83 (I): C 177.209 177.209 175.547 1.662 RESID 83 (I): CA 64.305 64.305 61.641 2.664 RESID 83 (I): CB 38.452 38.452 40.212 -1.760 RESID 83 (I): H 7.634 7.634 7.550 0.084 RESID 84 (H): N 118.927 118.927 120.062 -1.135 RESID 84 (H): HA 4.713 4.713 4.938 -0.225 RESID 84 (H): CA 55.487 55.487 54.444 1.043 RESID 84 (H): CB 33.506 33.506 32.315 1.191 RESID 84 (H): H 8.155 8.155 8.406 -0.251 RESID 85 (P): HA 4.456 4.456 4.611 -0.155 RESID 85 (P): C 177.357 177.357 177.225 0.132 RESID 85 (P): CA 64.475 64.475 64.082 0.393 RESID 85 (P): CB 32.489 32.489 32.101 0.388 RESID 86 (E): N 116.314 116.314 117.608 -1.294 RESID 86 (E): HA 4.286 4.286 4.178 0.108 RESID 86 (E): C 177.624 177.624 177.237 0.387 RESID 86 (E): CA 56.619 56.619 56.583 0.036 RESID 86 (E): CB 29.389 29.389 29.501 -0.112 RESID 86 (E): H 8.938 8.938 7.813 1.125 RESID 87 (Y): N 119.773 119.773 120.377 -0.604 RESID 87 (Y): HA 4.744 4.744 4.209 0.535 RESID 87 (Y): C 174.533 174.533 176.397 -1.864 RESID 87 (Y): CA 59.117 59.117 59.433 -0.316 RESID 87 (Y): CB 38.859 38.859 38.810 0.049 RESID 87 (Y): H 7.447 7.447 7.383 0.064 RESID 88 (M): N 118.298 118.298 117.301 0.997 RESID 88 (M): HA 4.770 4.770 4.661 0.109 RESID 88 (M): C 175.638 175.638 173.965 1.673 RESID 88 (M): CA 53.133 53.133 54.595 -1.462 RESID 88 (M): CB 37.102 37.102 35.475 1.627 RESID 88 (M): H 9.023 9.023 8.285 0.738 RESID 89 (V): N 120.157 120.157 123.517 -3.360 RESID 89 (V): HA 3.330 3.330 3.725 -0.395 RESID 89 (V): C 177.432 177.432 177.167 0.265 RESID 89 (V): CA 65.675 65.675 63.398 2.277 RESID 89 (V): CB 31.321 31.321 30.017 1.304 RESID 89 (V): H 8.313 8.313 8.576 -0.263 RESID 90 (G): N 116.935 116.935 116.404 0.531 RESID 90 (G): C 175.196 175.196 174.243 0.953 RESID 90 (G): CA 44.685 44.685 44.825 -0.140 RESID 90 (G): H 8.551 8.551 9.008 -0.458 RESID 91 (D): N 121.616 121.616 122.281 -0.665 RESID 91 (D): HA 4.790 4.790 4.912 -0.122 RESID 91 (D): C 174.431 174.431 175.127 -0.696 RESID 91 (D): CA 55.011 55.011 53.349 1.661 RESID 91 (D): CB 42.079 42.079 42.302 -0.223 RESID 91 (D): H 8.073 8.073 8.044 0.029 RESID 92 (V): N 118.919 118.919 114.801 4.118 RESID 92 (V): HA 4.709 4.709 5.076 -0.367 RESID 92 (V): C 175.602 175.602 174.145 1.457 RESID 92 (V): CA 61.527 61.527 59.888 1.639 RESID 92 (V): CB 34.110 34.110 35.274 -1.164 RESID 92 (V): H 8.216 8.216 8.090 0.126 RESID 93 (V): N 123.922 123.922 123.532 0.390 RESID 93 (V): HA 4.231 4.231 4.188 0.043 RESID 93 (V): C 174.105 174.105 174.132 -0.027 RESID 93 (V): CA 59.644 59.644 59.061 0.583 RESID 93 (V): CB 34.661 34.661 34.510 0.151 RESID 93 (V): H 8.812 8.812 8.321 0.491 RESID 94 (E): N 123.605 123.605 127.990 -4.385 RESID 94 (E): HA 5.347 5.347 5.092 0.255 RESID 94 (E): C 175.708 175.708 175.521 0.187 RESID 94 (E): CA 54.979 54.979 55.143 -0.164 RESID 94 (E): CB 31.612 31.612 31.688 -0.076 RESID 94 (E): H 8.312 8.312 8.438 -0.126 RESID 95 (I): N 123.581 123.581 124.389 -0.808 RESID 95 (I): HA 4.601 4.601 4.560 0.041 RESID 95 (I): C 175.081 175.081 175.249 -0.168 RESID 95 (I): CA 58.601 58.601 59.579 -0.978 RESID 95 (I): CB 41.727 41.727 41.839 -0.112 RESID 95 (I): H 9.045 9.045 8.136 0.909 RESID 96 (E): N 128.094 128.094 127.949 0.145 RESID 96 (E): HA 4.098 4.098 3.964 0.134 RESID 96 (E): C 176.845 176.845 175.649 1.196 RESID 96 (E): CA 57.853 57.853 57.925 -0.072 RESID 96 (E): CB 28.323 28.323 29.248 -0.925 RESID 96 (E): H 9.256 9.256 8.929 0.327 RESID 97 (V): N 118.446 118.446 123.783 -5.337 RESID 97 (V): HA 4.568 4.568 4.260 0.308 RESID 97 (V): C 175.051 175.051 174.967 0.084 RESID 97 (V): CA 59.796 59.796 60.660 -0.864 RESID 97 (V): CB 32.399 32.399 33.217 -0.818 RESID 97 (V): H 8.609 8.609 8.657 -0.048 RESID 98 (T): N 119.118 119.118 118.867 0.251 RESID 98 (T): HA 3.320 3.320 4.005 -0.685 RESID 98 (T): CA 61.628 61.628 59.220 2.408 RESID 98 (T): CB 70.031 70.031 69.377 0.654 RESID 98 (T): H 7.396 7.396 7.378 0.018 RESID 99 (P): HA 4.458 4.458 4.586 -0.128 RESID 99 (P): CA 62.348 62.348 62.510 -0.162 RESID 99 (P): CB 33.182 33.182 32.653 0.529 RESID 100 (K): HA 4.126 4.126 4.211 -0.085 RESID 100 (K): CA 58.773 58.773 57.868 0.905 RESID 100 (K): CB 32.195 32.195 32.176 0.019 RESID 101 (D): HA 4.924 4.924 4.786 0.138 RESID 101 (D): C 176.884 176.884 176.599 0.285 RESID 101 (D): CA 54.134 54.134 54.152 -0.018 RESID 101 (D): CB 40.272 40.272 41.005 -0.734 RESID 102 (F): N 118.703 118.703 121.333 -2.630 RESID 102 (F): HA 4.295 4.295 4.223 0.072 RESID 102 (F): C 176.477 176.477 177.032 -0.555 RESID 102 (F): CA 60.748 60.748 60.112 0.636 RESID 102 (F): CB 39.667 39.667 39.161 0.506 RESID 102 (F): H 7.862 7.862 7.714 0.148 RESID 103 (G): CA 47.430 47.430 47.380 0.050 RESID 104 (R): N 121.819 121.819 121.288 0.531 RESID 104 (R): HA 4.176 4.176 4.198 -0.022 RESID 104 (R): C 178.912 178.912 178.520 0.392 RESID 104 (R): CA 59.235 59.235 57.421 1.814 RESID 104 (R): CB 30.000 30.000 30.223 -0.223 RESID 104 (R): H 7.809 7.809 7.585 0.224 RESID 105 (I): N 120.331 120.331 120.576 -0.245 RESID 105 (I): HA 3.836 3.836 3.507 0.329 RESID 105 (I): C 179.206 179.206 177.255 1.951 RESID 105 (I): CA 63.025 63.025 64.953 -1.928 RESID 105 (I): CB 38.127 38.127 37.387 0.740 RESID 105 (I): H 7.203 7.203 7.394 -0.191 RESID 106 (A): N 124.867 124.867 122.686 2.181 RESID 106 (A): HA 3.665 3.665 3.573 0.092 RESID 106 (A): C 178.590 178.590 178.962 -0.372 RESID 106 (A): CA 54.842 54.842 55.470 -0.628 RESID 106 (A): CB 18.659 18.659 17.794 0.865 RESID 106 (A): H 8.813 8.813 8.182 0.631 RESID 107 (A): N 119.597 119.597 119.312 0.285 RESID 107 (A): HA 4.014 4.014 3.968 0.046 RESID 107 (A): C 180.214 180.214 179.379 0.835 RESID 107 (A): CA 55.454 55.454 54.295 1.159 RESID 107 (A): CB 18.260 18.260 18.005 0.255 RESID 107 (A): H 8.012 8.012 7.808 0.204 RESID 108 (Q): N 116.896 116.896 118.041 -1.145 RESID 108 (Q): HA 4.054 4.054 4.094 -0.040 RESID 108 (Q): C 178.784 178.784 178.301 0.483 RESID 108 (Q): CA 58.705 58.705 58.821 -0.116 RESID 108 (Q): CB 28.647 28.647 28.833 -0.186 RESID 108 (Q): H 7.498 7.498 7.893 -0.395 RESID 109 (T): N 117.495 117.495 115.758 1.737 RESID 109 (T): HA 3.917 3.917 4.302 -0.385 RESID 109 (T): C 175.732 175.732 175.929 -0.197 RESID 109 (T): CA 66.989 66.989 65.662 1.327 RESID 109 (T): CB 68.766 68.766 68.854 -0.088 RESID 109 (T): H 8.203 8.203 8.231 -0.028 RESID 110 (A): N 122.308 122.308 124.758 -2.450 RESID 110 (A): HA 3.854 3.854 4.062 -0.208 RESID 110 (A): C 178.380 178.380 178.689 -0.309 RESID 110 (A): CA 55.903 55.903 55.006 0.897 RESID 110 (A): CB 18.524 18.524 18.312 0.212 RESID 110 (A): H 8.668 8.668 7.895 0.773 RESID 111 (K): N 115.552 115.552 117.757 -2.205 RESID 111 (K): HA 3.923 3.923 3.977 -0.054 RESID 111 (K): C 179.111 179.111 178.798 0.313 RESID 111 (K): CA 59.825 59.825 59.281 0.544 RESID 111 (K): CB 32.251 32.251 31.909 0.342 RESID 111 (K): H 7.642 7.642 7.791 -0.149 RESID 112 (Q): N 120.178 120.178 118.682 1.496 RESID 112 (Q): HA 4.060 4.060 4.143 -0.083 RESID 112 (Q): C 178.355 178.355 178.222 0.133 RESID 112 (Q): CA 59.240 59.240 58.162 1.078 RESID 112 (Q): CB 28.250 28.250 28.565 -0.315 RESID 112 (Q): H 7.798 7.798 7.658 0.140 RESID 113 (V): N 119.799 119.799 120.745 -0.946 RESID 113 (V): HA 3.705 3.705 4.038 -0.333 RESID 113 (V): C 178.303 178.303 178.149 0.154 RESID 113 (V): CA 66.277 66.277 64.479 1.798 RESID 113 (V): CB 31.954 31.954 31.524 0.430 RESID 113 (V): H 8.105 8.105 7.530 0.575 RESID 114 (V): N 118.265 118.265 116.925 1.340 RESID 114 (V): HA 3.392 3.392 3.701 -0.309 RESID 114 (V): C 177.360 177.360 178.014 -0.654 RESID 114 (V): CA 67.832 67.832 66.884 0.948 RESID 114 (V): CB 31.801 31.801 30.899 0.902 RESID 114 (V): H 8.180 8.180 8.219 -0.039 RESID 115 (T): N 113.460 113.460 114.732 -1.272 RESID 115 (T): HA 3.856 3.856 4.031 -0.175 RESID 115 (T): C 176.529 176.529 176.637 -0.108 RESID 115 (T): CA 66.706 66.706 66.514 0.192 RESID 115 (T): CB 69.008 69.008 68.549 0.460 RESID 115 (T): H 8.143 8.143 7.669 0.474 RESID 116 (Q): N 120.129 120.129 121.175 -1.046 RESID 116 (Q): HA 4.054 4.054 4.086 -0.032 RESID 116 (Q): C 178.100 178.100 178.493 -0.393 RESID 116 (Q): CA 58.950 58.950 59.303 -0.353 RESID 116 (Q): CB 28.244 28.244 28.531 -0.287 RESID 116 (Q): H 7.936 7.936 7.421 0.515 RESID 117 (R): N 117.838 117.838 119.227 -1.389 RESID 117 (R): HA 4.174 4.174 4.055 0.119 RESID 117 (R): C 179.138 179.138 178.697 0.441 RESID 117 (R): CA 57.461 57.461 58.577 -1.115 RESID 117 (R): CB 29.548 29.548 29.393 0.155 RESID 117 (R): H 8.240 8.240 8.205 0.035 RESID 118 (V): N 120.278 120.278 119.813 0.465 RESID 118 (V): HA 3.709 3.709 3.681 0.028 RESID 118 (V): C 177.597 177.597 178.043 -0.446 RESID 118 (V): CA 66.246 66.246 66.279 -0.034 RESID 118 (V): CB 31.785 31.785 31.006 0.779 RESID 118 (V): H 8.480 8.480 7.606 0.874 RESID 119 (R): N 120.197 120.197 118.800 1.397 RESID 119 (R): HA 4.173 4.173 4.084 0.089 RESID 119 (R): C 178.864 178.864 179.159 -0.295 RESID 119 (R): CA 58.772 58.772 59.231 -0.459 RESID 119 (R): CB 29.873 29.873 29.842 0.031 RESID 119 (R): H 7.899 7.899 7.620 0.280 RESID 120 (E): N 118.768 118.768 119.646 -0.878 RESID 120 (E): HA 4.110 4.110 4.085 0.025 RESID 120 (E): C 177.823 177.823 178.490 -0.667 RESID 120 (E): CA 58.223 58.223 58.712 -0.489 RESID 120 (E): CB 29.854 29.854 29.390 0.464 RESID 120 (E): H 8.084 8.084 7.896 0.188 RESID 121 (A): N 121.984 121.984 121.801 0.183 RESID 121 (A): HA 4.296 4.296 4.067 0.229 RESID 121 (A): C 178.586 178.586 179.819 -1.233 RESID 121 (A): CA 53.475 53.475 55.222 -1.747 RESID 121 (A): CB 18.856 18.856 18.600 0.256 RESID 121 (A): H 7.810 7.810 8.376 -0.566 RESID 122 (E): N 118.229 118.229 118.422 -0.193 RESID 122 (E): HA 4.241 4.241 3.973 0.268 RESID 122 (E): C 176.839 176.839 178.551 -1.712 RESID 122 (E): CA 57.118 57.118 58.541 -1.423 RESID 122 (E): CB 30.018 30.018 28.816 1.202 RESID 122 (E): H 7.938 7.938 8.028 -0.090 RESID 123 (R): N 120.601 120.601 120.251 0.350 RESID 123 (R): HA 4.348 4.348 4.094 0.254 RESID 123 (R): C 176.071 176.071 176.749 -0.678 RESID 123 (R): CA 56.510 56.510 57.731 -1.221 RESID 123 (R): CB 30.765 30.765 30.917 -0.152 RESID 123 (R): H 7.977 7.977 7.651 0.326 N HA C CA CB H RESID 5 (L): 3.661 0.164 0.061 0.407 0.408 0.169 RESID 6 (L): -1.064 0.096 1.105 0.208 -0.313 -0.356 RESID 7 (D): 2.823 0.039 1.012 0.695 -0.456 0.646 RESID 8 (A): 0.033 0.067 0.944 0.210 -0.579 0.655 RESID 9 (L): -0.837 0.278 0.171 -0.558 -0.402 0.612 RESID 10 (T): 3.325 0.566 -0.574 2.097 -1.720 0.821 RESID 11 (I): 1.386 0.046 0.121 -0.233 0.181 -0.241 RESID 12 (L): 2.193 -0.007 0.363 1.013 1.045 0.220 RESID 13 (E): 0.300 0.196 1.713 0.975 0.760 0.060 RESID 14 (K): 1.347 0.025 ----- 1.348 0.423 0.489 RESID 15 (E): ----- -0.572 ----- 0.003 1.931 ----- RESID 16 (K): ----- 0.250 ----- -0.264 0.332 ----- RESID 17 (G): ----- ----- ----- 1.276 ----- ----- RESID 18 (I): -0.632 -0.386 0.420 1.205 -1.477 0.854 RESID 19 (S): 0.617 -0.468 ----- 1.835 -2.080 -0.147 RESID 20 (K): 0.187 0.025 0.238 0.719 0.724 0.043 RESID 21 (E): -0.223 -0.090 0.040 0.451 0.031 -0.238 RESID 22 (I): 0.410 -0.026 1.780 -0.115 -0.535 -0.053 RESID 23 (I): -0.008 0.027 -0.128 0.332 -0.370 0.324 RESID 24 (I): 2.435 -0.124 -0.002 0.527 -0.009 1.007 RESID 25 (E): 0.983 0.248 0.800 0.721 0.202 0.235 RESID 26 (A): -0.508 0.195 1.775 0.025 -0.513 -0.063 RESID 27 (I): 2.757 -0.018 -0.523 0.686 0.259 1.112 RESID 28 (E): 1.418 -0.246 -0.323 1.498 0.472 1.120 RESID 29 (A): -2.092 0.079 1.424 0.615 0.002 0.206 RESID 30 (A): -0.204 0.158 1.697 -0.100 0.263 0.356 RESID 31 (L): 0.038 0.292 0.078 -1.735 0.297 0.676 RESID 32 (I): 3.832 0.020 0.693 0.598 -0.049 -0.196 RESID 33 (S): -1.542 0.160 0.646 0.118 -0.598 -0.241 RESID 34 (A): -1.953 0.076 1.674 0.387 0.010 0.517 RESID 35 (Y): 1.030 0.072 -0.313 2.001 -0.896 0.729 RESID 36 (K): 1.139 0.049 -1.350 0.249 0.331 0.225 RESID 37 (R): -2.703 0.042 -0.567 -0.336 1.305 0.412 RESID 38 (N): -3.609 0.233 -1.002 -0.308 2.752 -0.466 RESID 39 (F): -0.314 -0.130 ----- 2.242 0.986 0.366 RESID 40 (N): ----- -0.561 ----- 3.690 ----- ----- RESID 41 (Q): ----- -0.157 -0.577 0.820 0.512 ----- RESID 42 (A): -1.347 0.193 -1.131 -0.192 1.611 -0.302 RESID 43 (Q): 2.680 -0.288 1.408 2.031 -0.721 -0.143 RESID 44 (N): 1.201 0.280 -0.020 -0.574 -0.924 0.624 RESID 45 (V): -0.590 1.121 1.372 -3.112 0.842 -0.338 RESID 46 (R): -2.772 -0.240 -0.696 0.772 1.653 -0.107 RESID 47 (V): -3.264 0.597 -2.611 -1.299 1.220 -0.160 RESID 48 (D): -0.392 -0.015 -0.813 -1.106 1.643 0.127 RESID 49 (L): 5.338 -0.091 -0.876 0.553 -1.701 1.025 RESID 50 (N): 3.190 -0.472 1.144 1.842 0.777 -0.060 RESID 51 (R): 1.106 -0.259 -0.851 -0.214 0.066 0.212 RESID 52 (E): -1.831 0.151 0.831 -0.195 1.377 -0.023 RESID 53 (T): -0.982 -0.193 1.189 0.122 1.351 0.519 RESID 54 (G): 0.976 ----- -1.801 -0.742 ----- 0.511 RESID 55 (S): 0.161 -0.387 1.012 1.657 -1.415 0.004 RESID 56 (I): 4.699 0.493 0.807 -0.246 -1.290 0.013 RESID 57 (R): 0.515 0.229 0.376 0.718 1.828 -0.178 RESID 58 (V): -1.839 -0.107 -0.277 0.251 1.397 0.370 RESID 59 (F): -1.012 -0.303 0.222 1.464 -0.546 0.321 RESID 60 (A): 1.681 0.294 -0.366 -0.519 1.935 0.676 RESID 61 (R): -3.962 0.261 0.956 -0.954 0.316 -0.313 RESID 62 (K): -1.224 0.197 -0.719 -0.254 1.328 0.534 RESID 63 (D): -2.308 0.214 -1.044 0.111 1.685 -0.368 RESID 64 (V): -3.552 0.071 1.814 -1.225 -0.489 0.285 RESID 65 (V): -0.433 0.360 -0.391 -0.081 0.944 -0.062 RESID 66 (D): -0.454 0.031 0.113 0.509 0.583 -0.002 RESID 67 (E): 0.890 -0.131 -1.988 0.222 -0.673 -0.165 RESID 68 (V): 2.680 -0.356 0.397 -1.208 1.033 -0.115 RESID 69 (Y): 2.771 0.008 0.628 0.700 -0.686 0.916 RESID 70 (D): -0.494 -0.113 0.369 -0.112 1.203 0.322 RESID 71 (Q): 1.324 0.329 -0.820 -0.649 -0.421 0.433 RESID 72 (R): 0.815 0.119 2.442 1.236 -0.421 0.235 RESID 73 (L): 3.172 -0.047 0.933 -0.341 2.482 0.009 RESID 74 (E): -3.327 0.786 -0.790 -0.943 1.631 -0.302 RESID 75 (I): -3.282 0.008 -2.068 -1.462 0.701 0.211 RESID 76 (S): -0.927 -0.329 0.366 -0.588 1.024 0.089 RESID 77 (I): -6.053 0.209 -1.099 -1.903 -0.241 -0.116 RESID 78 (E): 3.678 0.083 1.473 0.934 0.286 -0.317 RESID 79 (E): -0.537 -0.103 1.341 0.551 -0.018 0.240 RESID 80 (A): 0.879 -0.175 -0.153 0.836 0.792 1.083 RESID 81 (Q): -0.913 0.426 0.108 -0.351 -1.346 0.923 RESID 82 (G): -1.169 ----- -0.120 -0.615 ----- -0.572 RESID 83 (I): 9.071 -0.476 1.662 2.664 -1.760 0.084 RESID 84 (H): -1.135 -0.225 ----- 1.043 1.191 -0.251 RESID 85 (P): ----- -0.155 0.132 0.393 0.388 ----- RESID 86 (E): -1.294 0.108 0.387 0.036 -0.112 1.125 RESID 87 (Y): -0.604 0.535 -1.864 -0.316 0.049 0.064 RESID 88 (M): 0.997 0.109 1.673 -1.462 1.627 0.738 RESID 89 (V): -3.360 -0.395 0.265 2.277 1.304 -0.263 RESID 90 (G): 0.531 ----- 0.953 -0.140 ----- -0.458 RESID 91 (D): -0.665 -0.122 -0.696 1.661 -0.223 0.029 RESID 92 (V): 4.118 -0.367 1.457 1.639 -1.164 0.126 RESID 93 (V): 0.390 0.043 -0.027 0.583 0.151 0.491 RESID 94 (E): -4.385 0.255 0.187 -0.164 -0.076 -0.126 RESID 95 (I): -0.808 0.041 -0.168 -0.978 -0.112 0.909 RESID 96 (E): 0.145 0.134 1.196 -0.072 -0.925 0.327 RESID 97 (V): -5.337 0.308 0.084 -0.864 -0.818 -0.048 RESID 98 (T): 0.251 -0.685 ----- 2.408 0.654 0.018 RESID 99 (P): ----- -0.128 ----- -0.162 0.529 ----- RESID 100 (K): ----- -0.085 ----- 0.905 0.019 ----- RESID 101 (D): ----- 0.138 0.285 -0.018 -0.734 ----- RESID 102 (F): -2.630 0.072 -0.555 0.636 0.506 0.148 RESID 103 (G): ----- ----- ----- 0.050 ----- ----- RESID 104 (R): 0.531 -0.022 0.392 1.814 -0.223 0.224 RESID 105 (I): -0.245 0.329 1.951 -1.928 0.740 -0.191 RESID 106 (A): 2.181 0.092 -0.372 -0.628 0.865 0.631 RESID 107 (A): 0.285 0.046 0.835 1.159 0.255 0.204 RESID 108 (Q): -1.145 -0.040 0.483 -0.116 -0.186 -0.395 RESID 109 (T): 1.737 -0.385 -0.197 1.327 -0.088 -0.028 RESID 110 (A): -2.450 -0.208 -0.309 0.897 0.212 0.773 RESID 111 (K): -2.205 -0.054 0.313 0.544 0.342 -0.149 RESID 112 (Q): 1.496 -0.083 0.133 1.078 -0.315 0.140 RESID 113 (V): -0.946 -0.333 0.154 1.798 0.430 0.575 RESID 114 (V): 1.340 -0.309 -0.654 0.948 0.902 -0.039 RESID 115 (T): -1.272 -0.175 -0.108 0.192 0.460 0.474 RESID 116 (Q): -1.046 -0.032 -0.393 -0.353 -0.287 0.515 RESID 117 (R): -1.389 0.119 0.441 -1.115 0.155 0.035 RESID 118 (V): 0.465 0.028 -0.446 -0.034 0.779 0.874 RESID 119 (R): 1.397 0.089 -0.295 -0.459 0.031 0.280 RESID 120 (E): -0.878 0.025 -0.667 -0.489 0.464 0.188 RESID 121 (A): 0.183 0.229 -1.233 -1.747 0.256 -0.566 RESID 122 (E): -0.193 0.268 -1.712 -1.423 1.202 -0.090 RESID 123 (R): 0.350 0.254 -0.678 -1.221 -0.152 0.326 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 109 Average Difference: -0.026 +/- 2.271 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 125 Average Difference: -0.043 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 108 Average Difference: -0.145 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 120 Average Difference: -0.244 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 114 Average Difference: -0.251 +/- 0.922 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 109 Average Difference: -0.207 +/- 0.416 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (E): HA 4.138 4.138 4.031 0.107 RESID 4 (E): C 179.152 179.152 177.531 1.621 RESID 4 (E): CA 59.566 59.566 59.340 0.226 RESID 4 (E): CB 29.407 29.407 29.603 -0.196 RESID 5 (L): N 121.360 121.360 116.530 4.830 RESID 5 (L): HA 4.195 4.195 4.043 0.152 RESID 5 (L): C 178.179 178.179 178.293 -0.114 RESID 5 (L): CA 57.830 57.830 57.572 0.258 RESID 5 (L): CB 41.630 41.630 41.432 0.198 RESID 5 (L): H 7.877 7.877 7.980 -0.103 RESID 6 (L): N 118.058 118.058 118.782 -0.724 RESID 6 (L): HA 3.919 3.919 3.920 -0.001 RESID 6 (L): C 180.274 180.274 179.154 1.120 RESID 6 (L): CA 58.221 58.221 57.585 0.636 RESID 6 (L): CB 40.684 40.684 41.193 -0.509 RESID 6 (L): H 7.685 7.685 7.480 0.205 RESID 7 (D): N 120.662 120.662 118.468 2.194 RESID 7 (D): HA 4.416 4.416 4.479 -0.063 RESID 7 (D): C 178.738 178.738 177.788 0.950 RESID 7 (D): CA 57.519 57.519 55.959 1.560 RESID 7 (D): CB 40.167 40.167 40.888 -0.721 RESID 7 (D): H 8.427 8.427 7.683 0.744 RESID 8 (A): N 122.612 122.612 123.118 -0.506 RESID 8 (A): HA 4.146 4.146 3.970 0.176 RESID 8 (A): C 180.787 180.787 179.648 1.139 RESID 8 (A): CA 55.165 55.165 55.236 -0.071 RESID 8 (A): CB 17.711 17.711 18.567 -0.856 RESID 8 (A): H 7.847 7.847 7.929 -0.082 RESID 9 (L): N 116.977 116.977 117.258 -0.281 RESID 9 (L): HA 4.115 4.115 3.924 0.191 RESID 9 (L): C 179.510 179.510 179.297 0.213 RESID 9 (L): CA 57.468 57.468 57.664 -0.196 RESID 9 (L): CB 41.203 41.203 41.605 -0.402 RESID 9 (L): H 8.256 8.256 7.683 0.573 RESID 10 (T): N 118.764 118.764 115.695 3.069 RESID 10 (T): HA 4.487 4.487 3.918 0.569 RESID 10 (T): C 176.567 176.567 176.694 -0.127 RESID 10 (T): CA 68.768 68.768 66.350 2.418 RESID 10 (T): CB 66.961 66.961 68.344 -1.383 RESID 10 (T): H 8.218 8.218 7.398 0.820 RESID 11 (I): N 122.555 122.555 119.892 2.663 RESID 11 (I): HA 3.779 3.779 3.703 0.076 RESID 11 (I): C 177.793 177.793 177.596 0.197 RESID 11 (I): CA 64.695 64.695 64.947 -0.252 RESID 11 (I): CB 37.856 37.856 37.754 0.102 RESID 11 (I): H 7.632 7.632 7.785 -0.153 RESID 12 (L): N 120.469 120.469 117.732 2.737 RESID 12 (L): HA 4.065 4.065 4.335 -0.270 RESID 12 (L): C 179.139 179.139 179.621 -0.482 RESID 12 (L): CA 57.944 57.944 56.367 1.577 RESID 12 (L): CB 42.170 42.170 41.531 0.639 RESID 12 (L): H 7.951 7.951 7.722 0.229 RESID 13 (E): N 119.669 119.669 119.429 0.240 RESID 13 (E): HA 4.183 4.183 3.949 0.234 RESID 13 (E): C 179.007 179.007 177.699 1.308 RESID 13 (E): CA 59.703 59.703 58.968 0.735 RESID 13 (E): CB 30.110 30.110 29.501 0.609 RESID 13 (E): H 8.003 8.003 7.847 0.156 RESID 14 (K): N 118.935 118.935 117.713 1.222 RESID 14 (K): HA 4.124 4.124 4.090 0.034 RESID 14 (K): CA 58.847 58.847 57.787 1.060 RESID 14 (K): CB 33.053 33.053 32.375 0.678 RESID 14 (K): H 7.862 7.862 7.690 0.172 RESID 15 (E): HA 3.693 3.693 4.170 -0.477 RESID 15 (E): CA 56.688 56.688 56.634 0.054 RESID 15 (E): CB 32.204 32.204 30.169 2.035 RESID 16 (K): HA 4.678 4.678 4.418 0.260 RESID 16 (K): CA 55.135 55.135 55.581 -0.446 RESID 16 (K): CB 34.049 34.049 33.887 0.162 RESID 17 (G): CA 46.541 46.541 45.239 1.302 RESID 18 (I): N 115.364 115.364 121.534 -6.170 RESID 18 (I): HA 4.079 4.079 4.203 -0.124 RESID 18 (I): C 174.751 174.751 175.288 -0.537 RESID 18 (I): CA 60.333 60.333 60.199 0.134 RESID 18 (I): CB 39.044 39.044 37.827 1.217 RESID 18 (I): H 8.203 8.203 7.730 0.473 RESID 19 (S): N 119.891 119.891 123.758 -3.867 RESID 19 (S): HA 4.362 4.362 4.533 -0.171 RESID 19 (S): CA 58.476 58.476 58.488 -0.012 RESID 19 (S): CB 63.533 63.533 63.550 -0.016 RESID 19 (S): H 8.253 8.253 8.815 -0.562 RESID 20 (K): N 124.782 124.782 127.519 -2.737 RESID 20 (K): HA 4.137 4.137 4.057 0.080 RESID 20 (K): C 177.889 177.889 177.462 0.427 RESID 20 (K): CA 59.485 59.485 58.794 0.691 RESID 20 (K): CB 32.711 32.711 32.120 0.591 RESID 20 (K): H 8.918 8.918 8.519 0.399 RESID 21 (E): N 117.831 117.831 118.561 -0.730 RESID 21 (E): HA 3.957 3.957 4.048 -0.091 RESID 21 (E): C 178.822 178.822 178.513 0.309 RESID 21 (E): CA 59.529 59.529 58.899 0.630 RESID 21 (E): CB 29.237 29.237 28.900 0.337 RESID 21 (E): H 8.361 8.361 8.700 -0.339 RESID 22 (I): N 118.690 118.690 119.705 -1.015 RESID 22 (I): HA 3.884 3.884 3.918 -0.034 RESID 22 (I): C 179.247 179.247 177.725 1.522 RESID 22 (I): CA 63.735 63.735 63.884 -0.149 RESID 22 (I): CB 37.415 37.415 37.991 -0.576 RESID 22 (I): H 7.353 7.353 7.397 -0.044 RESID 23 (I): N 120.880 120.880 120.901 -0.021 RESID 23 (I): HA 3.733 3.733 3.713 0.020 RESID 23 (I): C 177.817 177.817 178.058 -0.241 RESID 23 (I): CA 64.172 64.172 63.908 0.263 RESID 23 (I): CB 36.473 36.473 36.864 -0.390 RESID 23 (I): H 7.571 7.571 7.146 0.425 RESID 24 (I): N 121.460 121.460 118.822 2.638 RESID 24 (I): HA 3.486 3.486 3.607 -0.121 RESID 24 (I): C 177.759 177.759 177.727 0.032 RESID 24 (I): CA 66.641 66.641 66.096 0.545 RESID 24 (I): CB 37.307 37.307 37.293 0.014 RESID 24 (I): H 8.709 8.709 7.701 1.008 RESID 25 (E): N 119.323 119.323 118.242 1.081 RESID 25 (E): HA 4.177 4.177 4.051 0.126 RESID 25 (E): C 179.348 179.348 178.458 0.890 RESID 25 (E): CA 59.951 59.951 59.067 0.884 RESID 25 (E): CB 29.340 29.340 29.040 0.300 RESID 25 (E): H 8.048 8.048 7.868 0.180 RESID 26 (A): N 122.390 122.390 122.517 -0.127 RESID 26 (A): HA 4.325 4.325 4.142 0.183 RESID 26 (A): C 181.440 181.440 179.705 1.735 RESID 26 (A): CA 54.935 54.935 54.733 0.202 RESID 26 (A): CB 17.834 17.834 18.287 -0.453 RESID 26 (A): H 7.768 7.768 7.787 -0.019 RESID 27 (I): N 122.342 122.342 119.607 2.735 RESID 27 (I): HA 3.575 3.575 3.674 -0.099 RESID 27 (I): C 177.541 177.541 177.681 -0.140 RESID 27 (I): CA 66.536 66.536 65.008 1.528 RESID 27 (I): CB 37.886 37.886 37.928 -0.042 RESID 27 (I): H 8.805 8.805 7.464 1.341 RESID 28 (E): N 120.188 120.188 119.911 0.277 RESID 28 (E): HA 3.687 3.687 3.962 -0.275 RESID 28 (E): C 178.707 178.707 178.869 -0.162 RESID 28 (E): CA 61.458 61.458 59.527 1.931 RESID 28 (E): CB 29.624 29.624 28.934 0.690 RESID 28 (E): H 8.882 8.882 7.665 1.217 RESID 29 (A): N 119.293 119.293 121.111 -1.818 RESID 29 (A): HA 4.214 4.214 4.072 0.142 RESID 29 (A): C 181.200 181.200 179.523 1.677 RESID 29 (A): CA 55.435 55.435 54.811 0.624 RESID 29 (A): CB 18.090 18.090 18.077 0.013 RESID 29 (A): H 8.065 8.065 8.163 -0.098 RESID 30 (A): N 121.729 121.729 121.836 -0.107 RESID 30 (A): HA 4.307 4.307 4.170 0.137 RESID 30 (A): C 181.315 181.315 179.480 1.835 RESID 30 (A): CA 54.594 54.594 54.730 -0.136 RESID 30 (A): CB 18.704 18.704 18.318 0.386 RESID 30 (A): H 8.099 8.099 7.393 0.706 RESID 31 (L): N 120.900 120.900 120.474 0.426 RESID 31 (L): HA 4.347 4.347 4.109 0.238 RESID 31 (L): C 179.137 179.137 179.352 -0.215 RESID 31 (L): CA 57.569 57.569 58.092 -0.523 RESID 31 (L): CB 42.353 42.353 40.974 1.379 RESID 31 (L): H 8.863 8.863 7.589 1.274 RESID 32 (I): N 122.410 122.410 118.887 3.523 RESID 32 (I): HA 3.699 3.699 3.692 0.007 RESID 32 (I): C 178.303 178.303 177.826 0.477 RESID 32 (I): CA 66.066 66.066 65.425 0.641 RESID 32 (I): CB 37.882 37.882 37.904 -0.022 RESID 32 (I): H 8.234 8.234 8.279 -0.045 RESID 33 (S): N 114.201 114.201 115.802 -1.601 RESID 33 (S): HA 4.311 4.311 4.146 0.165 RESID 33 (S): C 177.012 177.012 176.618 0.394 RESID 33 (S): CA 61.860 61.860 62.036 -0.176 RESID 33 (S): CB 62.508 62.508 63.226 -0.718 RESID 33 (S): H 7.558 7.558 7.683 -0.125 RESID 34 (A): N 122.893 122.893 124.346 -1.453 RESID 34 (A): HA 4.215 4.215 4.096 0.119 RESID 34 (A): C 180.814 180.814 179.273 1.541 RESID 34 (A): CA 55.283 55.283 54.963 0.320 RESID 34 (A): CB 18.273 18.273 18.348 -0.075 RESID 34 (A): H 8.409 8.409 8.309 0.100 RESID 35 (Y): N 120.259 120.259 118.662 1.597 RESID 35 (Y): HA 4.393 4.393 4.439 -0.046 RESID 35 (Y): C 177.892 177.892 177.920 -0.028 RESID 35 (Y): CA 63.071 63.071 60.324 2.747 RESID 35 (Y): CB 38.021 38.021 39.110 -1.089 RESID 35 (Y): H 8.975 8.975 8.097 0.878 RESID 36 (K): N 120.942 120.942 121.581 -0.639 RESID 36 (K): HA 4.032 4.032 4.085 -0.053 RESID 36 (K): C 177.797 177.797 179.009 -1.212 RESID 36 (K): CA 59.900 59.900 59.139 0.761 RESID 36 (K): CB 32.429 32.429 32.276 0.153 RESID 36 (K): H 8.654 8.654 8.224 0.430 RESID 37 (R): N 115.139 115.139 116.776 -1.637 RESID 37 (R): HA 4.101 4.101 4.204 -0.103 RESID 37 (R): C 177.517 177.517 177.957 -0.440 RESID 37 (R): CA 58.276 58.276 58.739 -0.463 RESID 37 (R): CB 31.014 31.014 29.890 1.124 RESID 37 (R): H 8.138 8.138 8.101 0.037 RESID 38 (N): N 112.555 112.555 116.181 -3.626 RESID 38 (N): HA 4.540 4.540 4.285 0.255 RESID 38 (N): C 173.994 173.994 174.956 -0.962 RESID 38 (N): CA 54.722 54.722 55.108 -0.386 RESID 38 (N): CB 42.077 42.077 39.074 3.003 RESID 38 (N): H 7.426 7.426 7.448 -0.022 RESID 39 (F): N 116.711 116.711 117.213 -0.502 RESID 39 (F): HA 4.569 4.569 4.734 -0.165 RESID 39 (F): CA 58.913 58.913 56.718 2.195 RESID 39 (F): CB 39.781 39.781 38.937 0.844 RESID 39 (F): H 7.959 7.959 7.597 0.362 RESID 40 (N): HA 4.018 4.018 4.626 -0.608 RESID 40 (N): CA 58.944 58.944 55.827 3.117 RESID 41 (Q): HA 4.298 4.298 4.432 -0.134 RESID 41 (Q): C 175.237 175.237 175.811 -0.574 RESID 41 (Q): CA 57.360 57.360 56.530 0.830 RESID 41 (Q): CB 28.724 28.724 28.124 0.600 RESID 42 (A): N 120.514 120.514 121.008 -0.494 RESID 42 (A): HA 4.622 4.622 4.410 0.212 RESID 42 (A): C 175.922 175.922 176.593 -0.671 RESID 42 (A): CA 51.841 51.841 52.244 -0.403 RESID 42 (A): CB 21.576 21.576 20.028 1.548 RESID 42 (A): H 7.817 7.817 8.101 -0.284 RESID 43 (Q): N 117.594 117.594 116.056 1.538 RESID 43 (Q): HA 4.265 4.265 4.387 -0.122 RESID 43 (Q): C 174.942 174.942 173.500 1.442 RESID 43 (Q): CA 57.047 57.047 55.301 1.746 RESID 43 (Q): CB 30.863 30.863 31.240 -0.377 RESID 43 (Q): H 7.400 7.400 7.516 -0.116 RESID 44 (N): N 120.467 120.467 119.738 0.729 RESID 44 (N): HA 5.005 5.005 4.729 0.276 RESID 44 (N): C 174.365 174.365 173.995 0.370 RESID 44 (N): CA 52.381 52.381 52.649 -0.268 RESID 44 (N): CB 38.177 38.177 39.138 -0.961 RESID 44 (N): H 9.123 9.123 8.567 0.556 RESID 45 (V): N 115.479 115.479 116.963 -1.484 RESID 45 (V): HA 5.376 5.376 4.257 1.119 RESID 45 (V): C 174.908 174.908 173.703 1.205 RESID 45 (V): CA 59.022 59.022 61.765 -2.743 RESID 45 (V): CB 35.776 35.776 35.276 0.500 RESID 45 (V): H 7.732 7.732 8.138 -0.406 RESID 46 (R): N 121.146 121.146 125.354 -4.208 RESID 46 (R): HA 4.566 4.566 4.873 -0.307 RESID 46 (R): C 173.790 173.790 174.599 -0.809 RESID 46 (R): CA 54.762 54.762 53.807 0.955 RESID 46 (R): CB 33.946 33.946 32.216 1.730 RESID 46 (R): H 8.850 8.850 9.121 -0.271 RESID 47 (V): N 122.339 122.339 124.756 -2.417 RESID 47 (V): HA 4.741 4.741 4.584 0.157 RESID 47 (V): C 173.541 173.541 175.629 -2.088 RESID 47 (V): CA 60.893 60.893 61.650 -0.757 RESID 47 (V): CB 33.563 33.563 33.480 0.083 RESID 47 (V): H 8.444 8.444 8.577 -0.133 RESID 48 (D): N 127.701 127.701 125.949 1.752 RESID 48 (D): HA 4.946 4.946 4.955 -0.009 RESID 48 (D): C 173.744 173.744 174.819 -1.075 RESID 48 (D): CA 52.651 52.651 53.022 -0.371 RESID 48 (D): CB 45.225 45.225 43.579 1.646 RESID 48 (D): H 9.068 9.068 8.394 0.674 RESID 49 (L): N 130.945 130.945 126.907 4.038 RESID 49 (L): HA 4.774 4.774 4.542 0.232 RESID 49 (L): C 174.531 174.531 175.848 -1.317 RESID 49 (L): CA 54.337 54.337 54.882 -0.545 RESID 49 (L): CB 43.192 43.192 43.430 -0.238 RESID 49 (L): H 9.369 9.369 8.092 1.277 RESID 50 (N): N 126.268 126.268 125.642 0.626 RESID 50 (N): HA 4.629 4.629 5.008 -0.379 RESID 50 (N): C 176.602 176.602 175.411 1.191 RESID 50 (N): CA 54.048 54.048 52.246 1.802 RESID 50 (N): CB 39.891 39.891 39.012 0.879 RESID 50 (N): H 8.672 8.672 8.834 -0.162 RESID 51 (R): N 125.897 125.897 124.921 0.976 RESID 51 (R): HA 3.789 3.789 4.121 -0.332 RESID 51 (R): C 175.681 175.681 176.175 -0.494 RESID 51 (R): CA 58.162 58.162 58.438 -0.276 RESID 51 (R): CB 29.944 29.944 29.487 0.457 RESID 51 (R): H 8.984 8.984 8.681 0.303 RESID 52 (E): N 116.733 116.733 118.551 -1.818 RESID 52 (E): HA 4.368 4.368 4.229 0.139 RESID 52 (E): C 178.049 178.049 177.286 0.763 RESID 52 (E): CA 58.048 58.048 58.297 -0.249 RESID 52 (E): CB 30.716 30.716 29.397 1.319 RESID 52 (E): H 8.541 8.541 8.419 0.122 RESID 53 (T): N 106.556 106.556 107.920 -1.364 RESID 53 (T): HA 4.424 4.424 4.628 -0.204 RESID 53 (T): C 176.352 176.352 175.044 1.308 RESID 53 (T): CA 61.320 61.320 61.045 0.275 RESID 53 (T): CB 71.220 71.220 69.762 1.458 RESID 53 (T): H 8.085 8.085 7.488 0.597 RESID 54 (G): N 111.843 111.843 110.297 1.546 RESID 54 (G): C 172.690 172.690 174.392 -1.702 RESID 54 (G): CA 45.417 45.417 46.241 -0.824 RESID 54 (G): H 8.330 8.330 7.888 0.442 RESID 55 (S): N 113.844 113.844 113.620 0.224 RESID 55 (S): HA 4.279 4.279 4.661 -0.382 RESID 55 (S): C 174.127 174.127 173.006 1.121 RESID 55 (S): CA 59.229 59.229 57.395 1.834 RESID 55 (S): CB 63.939 63.939 65.437 -1.498 RESID 55 (S): H 7.653 7.653 7.525 0.128 RESID 56 (I): N 125.286 125.286 120.313 4.973 RESID 56 (I): HA 5.082 5.082 4.552 0.530 RESID 56 (I): C 175.346 175.346 174.358 0.988 RESID 56 (I): CA 59.967 59.967 60.560 -0.593 RESID 56 (I): CB 40.165 40.165 41.952 -1.787 RESID 56 (I): H 8.478 8.478 8.434 0.044 RESID 57 (R): N 126.332 126.332 127.660 -1.328 RESID 57 (R): HA 4.740 4.740 4.580 0.160 RESID 57 (R): C 173.921 173.921 173.726 0.195 RESID 57 (R): CA 54.311 54.311 54.062 0.249 RESID 57 (R): CB 35.805 35.805 33.079 2.726 RESID 57 (R): H 8.590 8.590 8.252 0.338 RESID 58 (V): N 120.987 120.987 123.142 -2.155 RESID 58 (V): HA 4.334 4.334 4.061 0.273 RESID 58 (V): C 174.204 174.204 173.828 0.376 RESID 58 (V): CA 60.861 60.861 61.654 -0.793 RESID 58 (V): CB 33.383 33.383 31.614 1.769 RESID 58 (V): H 8.585 8.585 8.309 0.276 RESID 59 (F): N 124.913 124.913 126.314 -1.401 RESID 59 (F): HA 5.046 5.046 5.345 -0.299 RESID 59 (F): C 174.446 174.446 174.219 0.227 RESID 59 (F): CA 56.695 56.695 55.322 1.373 RESID 59 (F): CB 42.779 42.779 43.128 -0.349 RESID 59 (F): H 8.920 8.920 8.539 0.381 RESID 60 (A): N 124.035 124.035 123.770 0.265 RESID 60 (A): HA 5.102 5.102 4.809 0.293 RESID 60 (A): C 176.017 176.017 176.252 -0.235 RESID 60 (A): CA 50.083 50.083 50.664 -0.581 RESID 60 (A): CB 22.400 22.400 20.625 1.775 RESID 60 (A): H 9.457 9.457 8.689 0.768 RESID 61 (R): N 121.530 121.530 125.223 -3.693 RESID 61 (R): HA 4.958 4.958 4.969 -0.011 RESID 61 (R): C 176.737 176.737 175.667 1.070 RESID 61 (R): CA 55.375 55.375 55.593 -0.218 RESID 61 (R): CB 31.230 31.230 30.861 0.369 RESID 61 (R): H 8.447 8.447 8.790 -0.343 RESID 62 (K): N 124.784 124.784 126.851 -2.067 RESID 62 (K): HA 4.709 4.709 4.451 0.258 RESID 62 (K): C 173.899 173.899 174.844 -0.945 RESID 62 (K): CA 54.812 54.812 55.251 -0.439 RESID 62 (K): CB 37.147 37.147 35.068 2.079 RESID 62 (K): H 9.137 9.137 7.999 1.138 RESID 63 (D): N 122.552 122.552 124.193 -1.641 RESID 63 (D): HA 4.877 4.877 4.593 0.284 RESID 63 (D): C 175.560 175.560 175.824 -0.264 RESID 63 (D): CA 54.576 54.576 55.014 -0.438 RESID 63 (D): CB 42.841 42.841 41.631 1.210 RESID 63 (D): H 8.334 8.334 8.587 -0.253 RESID 64 (V): N 123.109 123.109 127.744 -4.635 RESID 64 (V): HA 4.557 4.557 4.835 -0.278 RESID 64 (V): C 177.260 177.260 174.995 2.265 RESID 64 (V): CA 62.268 62.268 61.648 0.620 RESID 64 (V): CB 30.348 30.348 30.954 -0.606 RESID 64 (V): H 8.693 8.693 7.938 0.755 RESID 65 (V): N 122.320 122.320 123.344 -1.024 RESID 65 (V): HA 4.939 4.939 4.597 0.342 RESID 65 (V): C 174.754 174.754 175.140 -0.386 RESID 65 (V): CA 59.173 59.173 59.504 -0.331 RESID 65 (V): CB 36.289 36.289 35.361 0.928 RESID 65 (V): H 8.656 8.656 7.845 0.811 RESID 66 (D): N 119.805 119.805 123.486 -3.681 RESID 66 (D): HA 4.499 4.499 4.380 0.119 RESID 66 (D): C 176.565 176.565 175.952 0.613 RESID 66 (D): CA 57.236 57.236 56.174 1.062 RESID 66 (D): CB 41.662 41.662 41.114 0.548 RESID 66 (D): H 8.628 8.628 8.786 -0.158 RESID 67 (E): N 117.604 117.604 119.117 -1.513 RESID 67 (E): HA 4.350 4.350 4.392 -0.042 RESID 67 (E): C 173.736 173.736 174.980 -1.244 RESID 67 (E): CA 55.203 55.203 54.959 0.244 RESID 67 (E): CB 32.240 32.240 32.214 0.026 RESID 67 (E): H 7.525 7.525 7.991 -0.466 RESID 68 (V): N 125.774 125.774 124.292 1.482 RESID 68 (V): HA 3.578 3.578 4.098 -0.520 RESID 68 (V): C 175.885 175.885 175.752 0.133 RESID 68 (V): CA 63.397 63.397 63.683 -0.286 RESID 68 (V): CB 32.452 32.452 31.503 0.949 RESID 68 (V): H 8.573 8.573 8.476 0.097 RESID 69 (Y): N 129.859 129.859 125.212 4.647 RESID 69 (Y): HA 4.642 4.642 4.530 0.112 RESID 69 (Y): C 176.100 176.100 175.856 0.244 RESID 69 (Y): CA 59.092 59.092 58.608 0.484 RESID 69 (Y): CB 39.830 39.830 40.126 -0.296 RESID 69 (Y): H 9.801 9.801 8.403 1.398 RESID 70 (D): N 120.204 120.204 119.965 0.239 RESID 70 (D): HA 4.772 4.772 4.862 -0.090 RESID 70 (D): C 176.622 176.622 176.380 0.242 RESID 70 (D): CA 52.885 52.885 53.448 -0.563 RESID 70 (D): CB 41.878 41.878 40.061 1.817 RESID 70 (D): H 8.348 8.348 8.086 0.262 RESID 71 (Q): N 125.440 125.440 123.263 2.177 RESID 71 (Q): HA 4.315 4.315 3.937 0.378 RESID 71 (Q): C 175.819 175.819 176.828 -1.009 RESID 71 (Q): CA 57.914 57.914 58.888 -0.974 RESID 71 (Q): CB 28.307 28.307 28.888 -0.581 RESID 71 (Q): H 9.097 9.097 8.577 0.520 RESID 72 (R): N 116.306 116.306 115.736 0.570 RESID 72 (R): HA 4.252 4.252 4.112 0.140 RESID 72 (R): C 178.087 178.087 176.092 1.995 RESID 72 (R): CA 58.532 58.532 57.236 1.296 RESID 72 (R): CB 30.143 30.143 30.359 -0.216 RESID 72 (R): H 8.534 8.534 8.330 0.204 RESID 73 (L): N 116.734 116.734 113.912 2.822 RESID 73 (L): HA 4.621 4.621 4.576 0.045 RESID 73 (L): C 175.946 175.946 174.992 0.954 RESID 73 (L): CA 55.250 55.250 55.094 0.156 RESID 73 (L): CB 46.960 46.960 44.807 2.153 RESID 73 (L): H 7.460 7.460 7.480 -0.020 RESID 74 (E): N 118.787 118.787 123.189 -4.402 RESID 74 (E): HA 5.403 5.403 4.710 0.693 RESID 74 (E): C 173.709 173.709 174.173 -0.464 RESID 74 (E): CA 54.914 54.914 55.581 -0.667 RESID 74 (E): CB 35.053 35.053 33.456 1.597 RESID 74 (E): H 7.752 7.752 8.143 -0.391 RESID 75 (I): N 119.803 119.803 122.505 -2.702 RESID 75 (I): HA 4.507 4.507 4.468 0.039 RESID 75 (I): C 172.126 172.126 174.026 -1.900 RESID 75 (I): CA 58.664 58.664 59.955 -1.291 RESID 75 (I): CB 42.560 42.560 41.833 0.727 RESID 75 (I): H 8.975 8.975 8.986 -0.011 RESID 76 (S): N 123.236 123.236 124.321 -1.085 RESID 76 (S): HA 4.505 4.505 4.664 -0.159 RESID 76 (S): C 176.145 176.145 175.745 0.400 RESID 76 (S): CA 58.108 58.108 58.158 -0.050 RESID 76 (S): CB 65.000 65.000 64.127 0.873 RESID 76 (S): H 8.810 8.810 8.667 0.143 RESID 77 (I): N 120.629 120.629 125.293 -4.664 RESID 77 (I): HA 3.935 3.935 3.710 0.225 RESID 77 (I): C 175.806 175.806 176.978 -1.172 RESID 77 (I): CA 61.928 61.928 63.801 -1.873 RESID 77 (I): CB 38.031 38.031 38.166 -0.135 RESID 77 (I): H 8.321 8.321 8.007 0.314 RESID 78 (E): N 121.032 121.032 117.515 3.517 RESID 78 (E): HA 4.082 4.082 3.980 0.102 RESID 78 (E): C 179.829 179.829 178.387 1.442 RESID 78 (E): CA 60.180 60.180 59.000 1.180 RESID 78 (E): CB 28.988 28.988 28.696 0.292 RESID 78 (E): H 8.222 8.222 8.215 0.007 RESID 79 (E): N 120.710 120.710 121.271 -0.561 RESID 79 (E): HA 4.012 4.012 4.077 -0.065 RESID 79 (E): C 180.339 180.339 179.074 1.265 RESID 79 (E): CA 59.332 59.332 58.785 0.547 RESID 79 (E): CB 29.317 29.317 29.288 0.029 RESID 79 (E): H 7.908 7.908 8.137 -0.229 RESID 80 (A): N 122.879 122.879 121.945 0.934 RESID 80 (A): HA 3.966 3.966 4.133 -0.167 RESID 80 (A): C 179.833 179.833 179.992 -0.159 RESID 80 (A): CA 55.881 55.881 55.034 0.847 RESID 80 (A): CB 18.870 18.870 18.031 0.839 RESID 80 (A): H 9.132 9.132 7.910 1.222 RESID 81 (Q): N 115.829 115.829 116.877 -1.048 RESID 81 (Q): HA 4.749 4.749 4.314 0.435 RESID 81 (Q): C 178.126 178.126 178.046 0.080 RESID 81 (Q): CA 57.682 57.682 58.051 -0.369 RESID 81 (Q): CB 27.307 27.307 28.618 -1.311 RESID 81 (Q): H 8.709 8.709 7.808 0.901 RESID 82 (G): N 105.531 105.531 106.673 -1.142 RESID 82 (G): C 174.917 174.917 175.047 -0.130 RESID 82 (G): CA 45.915 45.915 46.554 -0.639 RESID 82 (G): H 7.479 7.479 8.043 -0.564 RESID 83 (I): N 122.828 122.828 113.740 9.088 RESID 83 (I): HA 3.970 3.970 4.444 -0.474 RESID 83 (I): C 177.209 177.209 175.558 1.651 RESID 83 (I): CA 64.305 64.305 61.659 2.646 RESID 83 (I): CB 38.452 38.452 40.234 -1.782 RESID 83 (I): H 7.634 7.634 7.577 0.057 RESID 84 (H): N 118.927 118.927 120.096 -1.169 RESID 84 (H): HA 4.713 4.713 4.949 -0.236 RESID 84 (H): CA 55.487 55.487 54.415 1.072 RESID 84 (H): CB 33.506 33.506 32.315 1.191 RESID 84 (H): H 8.155 8.155 8.436 -0.281 RESID 85 (P): HA 4.456 4.456 4.622 -0.167 RESID 85 (P): C 177.357 177.357 177.235 0.122 RESID 85 (P): CA 64.475 64.475 64.079 0.397 RESID 85 (P): CB 32.489 32.489 32.104 0.385 RESID 86 (E): N 116.314 116.314 117.565 -1.251 RESID 86 (E): HA 4.286 4.286 4.181 0.105 RESID 86 (E): C 177.624 177.624 177.230 0.394 RESID 86 (E): CA 56.619 56.619 56.665 -0.046 RESID 86 (E): CB 29.389 29.389 29.530 -0.141 RESID 86 (E): H 8.938 8.938 7.812 1.125 RESID 87 (Y): N 119.773 119.773 120.257 -0.484 RESID 87 (Y): HA 4.744 4.744 4.200 0.544 RESID 87 (Y): C 174.533 174.533 176.063 -1.530 RESID 87 (Y): CA 59.117 59.117 59.768 -0.651 RESID 87 (Y): CB 38.859 38.859 38.753 0.106 RESID 87 (Y): H 7.447 7.447 7.395 0.052 RESID 88 (M): N 118.298 118.298 117.338 0.960 RESID 88 (M): HA 4.770 4.770 4.671 0.099 RESID 88 (M): C 175.638 175.638 173.997 1.641 RESID 88 (M): CA 53.133 53.133 54.575 -1.442 RESID 88 (M): CB 37.102 37.102 35.609 1.493 RESID 88 (M): H 9.023 9.023 8.278 0.745 RESID 89 (V): N 120.157 120.157 123.538 -3.381 RESID 89 (V): HA 3.330 3.330 3.902 -0.572 RESID 89 (V): C 177.432 177.432 177.288 0.144 RESID 89 (V): CA 65.675 65.675 63.609 2.066 RESID 89 (V): CB 31.321 31.321 30.384 0.937 RESID 89 (V): H 8.313 8.313 8.575 -0.262 RESID 90 (G): N 116.935 116.935 116.217 0.718 RESID 90 (G): C 175.196 175.196 174.310 0.886 RESID 90 (G): CA 44.685 44.685 44.827 -0.142 RESID 90 (G): H 8.551 8.551 9.088 -0.537 RESID 91 (D): N 121.616 121.616 121.820 -0.204 RESID 91 (D): HA 4.790 4.790 4.906 -0.116 RESID 91 (D): C 174.431 174.431 175.151 -0.720 RESID 91 (D): CA 55.011 55.011 54.310 0.701 RESID 91 (D): CB 42.079 42.079 42.592 -0.513 RESID 91 (D): H 8.073 8.073 8.092 -0.019 RESID 92 (V): N 118.919 118.919 114.131 4.788 RESID 92 (V): HA 4.709 4.709 4.846 -0.137 RESID 92 (V): C 175.602 175.602 174.366 1.236 RESID 92 (V): CA 61.527 61.527 60.080 1.447 RESID 92 (V): CB 34.110 34.110 35.211 -1.101 RESID 92 (V): H 8.216 8.216 8.073 0.143 RESID 93 (V): N 123.922 123.922 124.147 -0.225 RESID 93 (V): HA 4.231 4.231 4.316 -0.085 RESID 93 (V): C 174.105 174.105 174.196 -0.091 RESID 93 (V): CA 59.644 59.644 59.554 0.090 RESID 93 (V): CB 34.661 34.661 34.390 0.271 RESID 93 (V): H 8.812 8.812 7.870 0.942 RESID 94 (E): N 123.605 123.605 128.152 -4.547 RESID 94 (E): HA 5.347 5.347 5.286 0.061 RESID 94 (E): C 175.708 175.708 175.627 0.081 RESID 94 (E): CA 54.979 54.979 55.095 -0.116 RESID 94 (E): CB 31.612 31.612 32.134 -0.522 RESID 94 (E): H 8.312 8.312 8.522 -0.210 RESID 95 (I): N 123.581 123.581 123.630 -0.049 RESID 95 (I): HA 4.601 4.601 4.549 0.052 RESID 95 (I): C 175.081 175.081 175.100 -0.019 RESID 95 (I): CA 58.601 58.601 59.784 -1.183 RESID 95 (I): CB 41.727 41.727 42.334 -0.607 RESID 95 (I): H 9.045 9.045 8.231 0.814 RESID 96 (E): N 128.094 128.094 127.990 0.104 RESID 96 (E): HA 4.098 4.098 4.118 -0.020 RESID 96 (E): C 176.845 176.845 175.695 1.150 RESID 96 (E): CA 57.853 57.853 57.944 -0.091 RESID 96 (E): CB 28.323 28.323 29.250 -0.927 RESID 96 (E): H 9.256 9.256 8.933 0.323 RESID 97 (V): N 118.446 118.446 123.994 -5.548 RESID 97 (V): HA 4.568 4.568 4.278 0.290 RESID 97 (V): C 175.051 175.051 175.038 0.013 RESID 97 (V): CA 59.796 59.796 60.659 -0.863 RESID 97 (V): CB 32.399 32.399 33.164 -0.765 RESID 97 (V): H 8.609 8.609 8.840 -0.231 RESID 98 (T): N 119.118 119.118 119.043 0.075 RESID 98 (T): HA 3.320 3.320 3.995 -0.675 RESID 98 (T): CA 61.628 61.628 59.421 2.207 RESID 98 (T): CB 70.031 70.031 69.319 0.712 RESID 98 (T): H 7.396 7.396 7.430 -0.034 RESID 99 (P): HA 4.458 4.458 4.599 -0.141 RESID 99 (P): CA 62.348 62.348 62.346 0.002 RESID 99 (P): CB 33.182 33.182 32.664 0.518 RESID 100 (K): HA 4.126 4.126 4.114 0.012 RESID 100 (K): CA 58.773 58.773 57.995 0.777 RESID 100 (K): CB 32.195 32.195 32.475 -0.280 RESID 101 (D): HA 4.924 4.924 4.710 0.214 RESID 101 (D): C 176.884 176.884 176.879 0.005 RESID 101 (D): CA 54.134 54.134 53.707 0.427 RESID 101 (D): CB 40.272 40.272 40.053 0.219 RESID 102 (F): N 118.703 118.703 121.760 -3.057 RESID 102 (F): HA 4.295 4.295 4.288 0.007 RESID 102 (F): C 176.477 176.477 177.261 -0.784 RESID 102 (F): CA 60.748 60.748 60.316 0.432 RESID 102 (F): CB 39.667 39.667 39.475 0.192 RESID 102 (F): H 7.862 7.862 7.671 0.191 RESID 103 (G): CA 47.430 47.430 47.248 0.182 RESID 104 (R): N 121.819 121.819 120.907 0.912 RESID 104 (R): HA 4.176 4.176 4.159 0.017 RESID 104 (R): C 178.912 178.912 178.225 0.687 RESID 104 (R): CA 59.235 59.235 58.291 0.944 RESID 104 (R): CB 30.000 30.000 30.431 -0.431 RESID 104 (R): H 7.809 7.809 7.785 0.024 RESID 105 (I): N 120.331 120.331 120.222 0.109 RESID 105 (I): HA 3.836 3.836 3.679 0.157 RESID 105 (I): C 179.206 179.206 177.532 1.674 RESID 105 (I): CA 63.025 63.025 64.608 -1.583 RESID 105 (I): CB 38.127 38.127 37.523 0.604 RESID 105 (I): H 7.203 7.203 7.458 -0.255 RESID 106 (A): N 124.867 124.867 122.194 2.673 RESID 106 (A): HA 3.665 3.665 3.598 0.067 RESID 106 (A): C 178.590 178.590 178.976 -0.386 RESID 106 (A): CA 54.842 54.842 55.196 -0.354 RESID 106 (A): CB 18.659 18.659 17.725 0.934 RESID 106 (A): H 8.813 8.813 8.235 0.578 RESID 107 (A): N 119.597 119.597 120.653 -1.056 RESID 107 (A): HA 4.014 4.014 4.010 0.004 RESID 107 (A): C 180.214 180.214 179.485 0.729 RESID 107 (A): CA 55.454 55.454 54.642 0.812 RESID 107 (A): CB 18.260 18.260 18.078 0.182 RESID 107 (A): H 8.012 8.012 7.581 0.431 RESID 108 (Q): N 116.896 116.896 118.223 -1.327 RESID 108 (Q): HA 4.054 4.054 3.975 0.079 RESID 108 (Q): C 178.784 178.784 178.495 0.289 RESID 108 (Q): CA 58.705 58.705 59.012 -0.307 RESID 108 (Q): CB 28.647 28.647 28.690 -0.043 RESID 108 (Q): H 7.498 7.498 8.068 -0.570 RESID 109 (T): N 117.495 117.495 114.407 3.088 RESID 109 (T): HA 3.917 3.917 4.374 -0.457 RESID 109 (T): C 175.732 175.732 175.666 0.066 RESID 109 (T): CA 66.989 66.989 65.485 1.504 RESID 109 (T): CB 68.766 68.766 68.880 -0.114 RESID 109 (T): H 8.203 8.203 8.123 0.080 RESID 110 (A): N 122.308 122.308 124.996 -2.688 RESID 110 (A): HA 3.854 3.854 4.017 -0.163 RESID 110 (A): C 178.380 178.380 178.786 -0.406 RESID 110 (A): CA 55.903 55.903 54.969 0.934 RESID 110 (A): CB 18.524 18.524 18.354 0.170 RESID 110 (A): H 8.668 8.668 7.772 0.896 RESID 111 (K): N 115.552 115.552 117.783 -2.231 RESID 111 (K): HA 3.923 3.923 3.951 -0.028 RESID 111 (K): C 179.111 179.111 178.629 0.482 RESID 111 (K): CA 59.825 59.825 59.265 0.560 RESID 111 (K): CB 32.251 32.251 31.925 0.326 RESID 111 (K): H 7.642 7.642 8.544 -0.902 RESID 112 (Q): N 120.178 120.178 119.360 0.818 RESID 112 (Q): HA 4.060 4.060 4.144 -0.084 RESID 112 (Q): C 178.355 178.355 177.823 0.532 RESID 112 (Q): CA 59.240 59.240 58.380 0.860 RESID 112 (Q): CB 28.250 28.250 28.507 -0.257 RESID 112 (Q): H 7.798 7.798 7.593 0.205 RESID 113 (V): N 119.799 119.799 120.230 -0.431 RESID 113 (V): HA 3.705 3.705 3.832 -0.127 RESID 113 (V): C 178.303 178.303 178.135 0.168 RESID 113 (V): CA 66.277 66.277 64.762 1.515 RESID 113 (V): CB 31.954 31.954 31.423 0.531 RESID 113 (V): H 8.105 8.105 7.374 0.731 RESID 114 (V): N 118.265 118.265 116.656 1.609 RESID 114 (V): HA 3.392 3.392 3.675 -0.283 RESID 114 (V): C 177.360 177.360 177.803 -0.443 RESID 114 (V): CA 67.832 67.832 66.798 1.034 RESID 114 (V): CB 31.801 31.801 30.761 1.040 RESID 114 (V): H 8.180 8.180 7.795 0.385 RESID 115 (T): N 113.460 113.460 114.913 -1.453 RESID 115 (T): HA 3.856 3.856 3.968 -0.112 RESID 115 (T): C 176.529 176.529 176.766 -0.237 RESID 115 (T): CA 66.706 66.706 66.697 0.009 RESID 115 (T): CB 69.008 69.008 68.327 0.681 RESID 115 (T): H 8.143 8.143 7.707 0.436 RESID 116 (Q): N 120.129 120.129 120.032 0.097 RESID 116 (Q): HA 4.054 4.054 4.118 -0.064 RESID 116 (Q): C 178.100 178.100 178.319 -0.219 RESID 116 (Q): CA 58.950 58.950 58.809 0.141 RESID 116 (Q): CB 28.244 28.244 28.618 -0.374 RESID 116 (Q): H 7.936 7.936 7.673 0.263 RESID 117 (R): N 117.838 117.838 119.490 -1.652 RESID 117 (R): HA 4.174 4.174 4.248 -0.074 RESID 117 (R): C 179.138 179.138 178.450 0.688 RESID 117 (R): CA 57.461 57.461 56.916 0.545 RESID 117 (R): CB 29.548 29.548 29.808 -0.260 RESID 117 (R): H 8.240 8.240 7.530 0.710 RESID 118 (V): N 120.278 120.278 120.043 0.235 RESID 118 (V): HA 3.709 3.709 3.712 -0.003 RESID 118 (V): C 177.597 177.597 177.691 -0.094 RESID 118 (V): CA 66.246 66.246 65.431 0.815 RESID 118 (V): CB 31.785 31.785 31.462 0.323 RESID 118 (V): H 8.480 8.480 8.274 0.206 RESID 119 (R): N 120.197 120.197 119.103 1.094 RESID 119 (R): HA 4.173 4.173 4.306 -0.133 RESID 119 (R): C 178.864 178.864 178.822 0.042 RESID 119 (R): CA 58.772 58.772 59.755 -0.983 RESID 119 (R): CB 29.873 29.873 30.037 -0.164 RESID 119 (R): H 7.899 7.899 7.699 0.200 RESID 120 (E): N 118.768 118.768 119.749 -0.981 RESID 120 (E): HA 4.110 4.110 4.049 0.061 RESID 120 (E): C 177.823 177.823 178.933 -1.110 RESID 120 (E): CA 58.223 58.223 58.975 -0.752 RESID 120 (E): CB 29.854 29.854 29.469 0.385 RESID 120 (E): H 8.084 8.084 7.813 0.271 RESID 121 (A): N 121.984 121.984 121.797 0.187 RESID 121 (A): HA 4.296 4.296 4.110 0.186 RESID 121 (A): C 178.586 178.586 179.145 -0.559 RESID 121 (A): CA 53.475 53.475 55.050 -1.575 RESID 121 (A): CB 18.856 18.856 18.513 0.343 RESID 121 (A): H 7.810 7.810 8.386 -0.576 RESID 122 (E): N 118.229 118.229 117.494 0.735 RESID 122 (E): HA 4.241 4.241 4.063 0.178 RESID 122 (E): C 176.839 176.839 179.150 -2.311 RESID 122 (E): CA 57.118 57.118 58.451 -1.333 RESID 122 (E): CB 30.018 30.018 29.359 0.659 RESID 122 (E): H 7.938 7.938 7.834 0.104 RESID 123 (R): N 120.601 120.601 120.331 0.270 RESID 123 (R): HA 4.348 4.348 4.122 0.226 RESID 123 (R): C 176.071 176.071 177.003 -0.932 RESID 123 (R): CA 56.510 56.510 57.475 -0.965 RESID 123 (R): CB 30.765 30.765 30.302 0.463 RESID 123 (R): H 7.977 7.977 8.414 -0.437 N HA C CA CB H RESID 5 (L): 4.830 0.152 -0.114 0.258 0.198 -0.103 RESID 6 (L): -0.724 -0.001 1.120 0.636 -0.509 0.205 RESID 7 (D): 2.194 -0.063 0.950 1.560 -0.721 0.744 RESID 8 (A): -0.506 0.176 1.139 -0.071 -0.856 -0.082 RESID 9 (L): -0.281 0.191 0.213 -0.196 -0.402 0.573 RESID 10 (T): 3.069 0.569 -0.127 2.418 -1.383 0.820 RESID 11 (I): 2.663 0.076 0.197 -0.252 0.102 -0.153 RESID 12 (L): 2.737 -0.270 -0.482 1.577 0.639 0.229 RESID 13 (E): 0.240 0.234 1.308 0.735 0.609 0.156 RESID 14 (K): 1.222 0.034 ----- 1.060 0.678 0.172 RESID 15 (E): ----- -0.477 ----- 0.054 2.035 ----- RESID 16 (K): ----- 0.260 ----- -0.446 0.162 ----- RESID 17 (G): ----- ----- ----- 1.302 ----- ----- RESID 18 (I): -6.170 -0.124 -0.537 0.134 1.217 0.473 RESID 19 (S): -3.867 -0.171 ----- -0.012 -0.016 -0.562 RESID 20 (K): -2.737 0.080 0.427 0.691 0.591 0.399 RESID 21 (E): -0.730 -0.091 0.309 0.630 0.337 -0.339 RESID 22 (I): -1.015 -0.034 1.522 -0.149 -0.576 -0.044 RESID 23 (I): -0.021 0.020 -0.241 0.263 -0.390 0.425 RESID 24 (I): 2.638 -0.121 0.032 0.545 0.014 1.008 RESID 25 (E): 1.081 0.126 0.890 0.884 0.300 0.180 RESID 26 (A): -0.127 0.183 1.735 0.202 -0.453 -0.019 RESID 27 (I): 2.735 -0.099 -0.140 1.528 -0.042 1.341 RESID 28 (E): 0.277 -0.275 -0.162 1.931 0.690 1.217 RESID 29 (A): -1.818 0.142 1.677 0.624 0.013 -0.098 RESID 30 (A): -0.107 0.137 1.835 -0.136 0.386 0.706 RESID 31 (L): 0.426 0.238 -0.215 -0.523 1.379 1.274 RESID 32 (I): 3.523 0.007 0.477 0.641 -0.022 -0.045 RESID 33 (S): -1.601 0.165 0.394 -0.176 -0.718 -0.125 RESID 34 (A): -1.453 0.119 1.541 0.320 -0.075 0.100 RESID 35 (Y): 1.597 -0.046 -0.028 2.747 -1.089 0.878 RESID 36 (K): -0.639 -0.053 -1.212 0.761 0.153 0.430 RESID 37 (R): -1.637 -0.103 -0.440 -0.463 1.124 0.037 RESID 38 (N): -3.626 0.255 -0.962 -0.386 3.003 -0.022 RESID 39 (F): -0.502 -0.165 ----- 2.195 0.844 0.362 RESID 40 (N): ----- -0.608 ----- 3.117 ----- ----- RESID 41 (Q): ----- -0.134 -0.574 0.830 0.600 ----- RESID 42 (A): -0.494 0.212 -0.671 -0.403 1.548 -0.284 RESID 43 (Q): 1.538 -0.122 1.442 1.746 -0.377 -0.116 RESID 44 (N): 0.729 0.276 0.370 -0.268 -0.961 0.556 RESID 45 (V): -1.484 1.119 1.205 -2.743 0.500 -0.406 RESID 46 (R): -4.208 -0.307 -0.809 0.955 1.730 -0.271 RESID 47 (V): -2.417 0.157 -2.088 -0.757 0.083 -0.133 RESID 48 (D): 1.752 -0.009 -1.075 -0.371 1.646 0.674 RESID 49 (L): 4.038 0.232 -1.317 -0.545 -0.238 1.277 RESID 50 (N): 0.626 -0.379 1.191 1.802 0.879 -0.162 RESID 51 (R): 0.976 -0.332 -0.494 -0.276 0.457 0.303 RESID 52 (E): -1.818 0.139 0.763 -0.249 1.319 0.122 RESID 53 (T): -1.364 -0.204 1.308 0.275 1.458 0.597 RESID 54 (G): 1.546 ----- -1.702 -0.824 ----- 0.442 RESID 55 (S): 0.224 -0.382 1.121 1.834 -1.498 0.128 RESID 56 (I): 4.973 0.530 0.988 -0.593 -1.787 0.044 RESID 57 (R): -1.328 0.160 0.195 0.249 2.726 0.338 RESID 58 (V): -2.155 0.273 0.376 -0.793 1.769 0.276 RESID 59 (F): -1.401 -0.299 0.227 1.373 -0.349 0.381 RESID 60 (A): 0.265 0.293 -0.235 -0.581 1.775 0.768 RESID 61 (R): -3.693 -0.011 1.070 -0.218 0.369 -0.343 RESID 62 (K): -2.067 0.258 -0.945 -0.439 2.079 1.138 RESID 63 (D): -1.641 0.284 -0.264 -0.438 1.210 -0.253 RESID 64 (V): -4.635 -0.278 2.265 0.620 -0.606 0.755 RESID 65 (V): -1.024 0.342 -0.386 -0.331 0.928 0.811 RESID 66 (D): -3.681 0.119 0.613 1.062 0.548 -0.158 RESID 67 (E): -1.513 -0.042 -1.244 0.244 0.026 -0.466 RESID 68 (V): 1.482 -0.520 0.133 -0.286 0.949 0.097 RESID 69 (Y): 4.647 0.112 0.244 0.484 -0.296 1.398 RESID 70 (D): 0.239 -0.090 0.242 -0.563 1.817 0.262 RESID 71 (Q): 2.177 0.378 -1.009 -0.974 -0.581 0.520 RESID 72 (R): 0.570 0.140 1.995 1.296 -0.216 0.204 RESID 73 (L): 2.822 0.045 0.954 0.156 2.153 -0.020 RESID 74 (E): -4.402 0.693 -0.464 -0.667 1.597 -0.391 RESID 75 (I): -2.702 0.039 -1.900 -1.291 0.727 -0.011 RESID 76 (S): -1.085 -0.159 0.400 -0.050 0.873 0.143 RESID 77 (I): -4.664 0.225 -1.172 -1.873 -0.135 0.314 RESID 78 (E): 3.517 0.102 1.442 1.180 0.292 0.007 RESID 79 (E): -0.561 -0.065 1.265 0.547 0.029 -0.229 RESID 80 (A): 0.934 -0.167 -0.159 0.847 0.839 1.222 RESID 81 (Q): -1.048 0.435 0.080 -0.369 -1.311 0.901 RESID 82 (G): -1.142 ----- -0.130 -0.639 ----- -0.564 RESID 83 (I): 9.088 -0.474 1.651 2.646 -1.782 0.057 RESID 84 (H): -1.169 -0.236 ----- 1.072 1.191 -0.281 RESID 85 (P): ----- -0.167 0.122 0.397 0.385 ----- RESID 86 (E): -1.251 0.105 0.394 -0.046 -0.141 1.125 RESID 87 (Y): -0.484 0.544 -1.530 -0.651 0.106 0.052 RESID 88 (M): 0.960 0.099 1.641 -1.442 1.493 0.745 RESID 89 (V): -3.381 -0.572 0.144 2.066 0.937 -0.262 RESID 90 (G): 0.718 ----- 0.886 -0.142 ----- -0.537 RESID 91 (D): -0.204 -0.116 -0.720 0.701 -0.513 -0.019 RESID 92 (V): 4.788 -0.137 1.236 1.447 -1.101 0.143 RESID 93 (V): -0.225 -0.085 -0.091 0.090 0.271 0.942 RESID 94 (E): -4.547 0.061 0.081 -0.116 -0.522 -0.210 RESID 95 (I): -0.049 0.052 -0.019 -1.183 -0.607 0.814 RESID 96 (E): 0.104 -0.020 1.150 -0.091 -0.927 0.323 RESID 97 (V): -5.548 0.290 0.013 -0.863 -0.765 -0.231 RESID 98 (T): 0.075 -0.675 ----- 2.207 0.712 -0.034 RESID 99 (P): ----- -0.141 ----- 0.002 0.518 ----- RESID 100 (K): ----- 0.012 ----- 0.777 -0.280 ----- RESID 101 (D): ----- 0.214 0.005 0.427 0.219 ----- RESID 102 (F): -3.057 0.007 -0.784 0.432 0.192 0.191 RESID 103 (G): ----- ----- ----- 0.182 ----- ----- RESID 104 (R): 0.912 0.017 0.687 0.944 -0.431 0.024 RESID 105 (I): 0.109 0.157 1.674 -1.583 0.604 -0.255 RESID 106 (A): 2.673 0.067 -0.386 -0.354 0.934 0.578 RESID 107 (A): -1.056 0.004 0.729 0.812 0.182 0.431 RESID 108 (Q): -1.327 0.079 0.289 -0.307 -0.043 -0.570 RESID 109 (T): 3.088 -0.457 0.066 1.504 -0.114 0.080 RESID 110 (A): -2.688 -0.163 -0.406 0.934 0.170 0.896 RESID 111 (K): -2.231 -0.028 0.482 0.560 0.326 -0.902 RESID 112 (Q): 0.818 -0.084 0.532 0.860 -0.257 0.205 RESID 113 (V): -0.431 -0.127 0.168 1.515 0.531 0.731 RESID 114 (V): 1.609 -0.283 -0.443 1.034 1.040 0.385 RESID 115 (T): -1.453 -0.112 -0.237 0.009 0.681 0.436 RESID 116 (Q): 0.097 -0.064 -0.219 0.141 -0.374 0.263 RESID 117 (R): -1.652 -0.074 0.688 0.545 -0.260 0.710 RESID 118 (V): 0.235 -0.003 -0.094 0.815 0.323 0.206 RESID 119 (R): 1.094 -0.133 0.042 -0.983 -0.164 0.200 RESID 120 (E): -0.981 0.061 -1.110 -0.752 0.385 0.271 RESID 121 (A): 0.187 0.186 -0.559 -1.575 0.343 -0.576 RESID 122 (E): 0.735 0.178 -2.311 -1.333 0.659 0.104 RESID 123 (R): 0.270 0.226 -0.932 -0.965 0.463 -0.437 DATA CS_STAT_INFO N RMS: 2.442 ppm Count: 109 Average Difference: 0.183 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 125 Average Difference: -0.039 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.956 ppm Count: 108 Average Difference: -0.174 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 120 Average Difference: -0.274 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 114 Average Difference: -0.298 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 109 Average Difference: -0.235 +/- 0.488 ppm