For BMRB entry 18098: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.851 -0.209 RESID 10 (H): C 174.891 174.891 175.384 -0.493 RESID 10 (H): CA 56.030 56.030 55.262 0.768 RESID 10 (H): CB 30.113 30.113 30.418 -0.305 RESID 11 (M): N 121.211 121.211 124.195 -2.984 RESID 11 (M): HA 4.417 4.417 4.650 -0.233 RESID 11 (M): C 175.709 175.709 175.549 0.160 RESID 11 (M): CA 55.405 55.405 55.633 -0.228 RESID 11 (M): CB 32.776 32.776 30.953 1.823 RESID 11 (M): H 8.179 8.179 8.914 -0.735 RESID 12 (I): N 122.511 122.511 126.538 -4.027 RESID 12 (I): HA 4.123 4.123 4.201 -0.078 RESID 12 (I): C 175.809 175.809 175.625 0.184 RESID 12 (I): CA 60.802 60.802 60.975 -0.173 RESID 12 (I): CB 38.531 38.531 37.321 1.210 RESID 12 (I): H 8.088 8.088 8.161 -0.073 RESID 13 (K): N 126.072 126.072 130.540 -4.468 RESID 13 (K): HA 4.328 4.328 4.396 -0.068 RESID 13 (K): C 176.108 176.108 175.797 0.311 RESID 13 (K): CA 56.053 56.053 56.150 -0.097 RESID 13 (K): CB 32.915 32.915 31.023 1.891 RESID 13 (K): H 8.381 8.381 8.579 -0.198 RESID 14 (R): N 123.714 123.714 123.753 -0.039 RESID 14 (R): HA 4.444 4.444 4.646 -0.202 RESID 14 (R): C 176.428 176.428 175.422 1.006 RESID 14 (R): CA 55.742 55.742 55.900 -0.158 RESID 14 (R): CB 30.781 30.781 32.671 -1.890 RESID 14 (R): H 8.484 8.484 7.797 0.687 RESID 15 (T): N 115.338 115.338 116.633 -1.295 RESID 15 (T): HA 4.367 4.367 4.634 -0.267 RESID 15 (T): C 174.172 174.172 174.289 -0.117 RESID 15 (T): CA 61.501 61.501 62.191 -0.690 RESID 15 (T): CB 69.868 69.868 69.795 0.073 RESID 15 (T): H 8.279 8.279 8.328 -0.049 RESID 16 (N): N 120.727 120.727 125.185 -4.458 RESID 16 (N): HA 4.678 4.678 4.905 -0.227 RESID 16 (N): C 174.482 174.482 174.063 0.419 RESID 16 (N): CA 53.072 53.072 53.505 -0.433 RESID 16 (N): CB 38.381 38.381 39.201 -0.820 RESID 16 (N): H 8.612 8.612 8.512 0.100 RESID 17 (E): N 123.790 123.790 121.784 2.006 RESID 17 (E): HA 4.601 4.601 4.597 0.004 RESID 17 (E): C 173.823 173.823 174.130 -0.307 RESID 17 (E): CA 53.965 53.965 54.300 -0.334 RESID 17 (E): CB 31.763 31.763 30.014 1.749 RESID 17 (E): H 8.113 8.113 7.966 0.147 RESID 18 (P): HA 4.515 4.515 4.510 0.005 RESID 18 (P): C 177.709 177.709 176.712 0.997 RESID 18 (P): CA 62.765 62.765 62.664 0.101 RESID 18 (P): CB 32.481 32.481 32.371 0.110 RESID 19 (L): N 123.760 123.760 125.250 -1.490 RESID 19 (L): HA 4.006 4.006 4.049 -0.043 RESID 19 (L): C 178.307 178.307 177.967 0.340 RESID 19 (L): CA 58.463 58.463 57.888 0.575 RESID 19 (L): CB 41.798 41.798 41.244 0.554 RESID 19 (L): H 8.720 8.720 8.523 0.197 RESID 20 (D): N 115.650 115.650 117.283 -1.633 RESID 20 (D): HA 4.361 4.361 4.262 0.099 RESID 20 (D): C 179.531 179.531 178.392 1.139 RESID 20 (D): CA 57.087 57.087 57.490 -0.403 RESID 20 (D): CB 39.321 39.321 39.698 -0.377 RESID 20 (D): H 8.829 8.829 8.850 -0.021 RESID 21 (K): N 121.462 121.462 120.394 1.068 RESID 21 (K): HA 4.132 4.132 4.075 0.057 RESID 21 (K): C 178.421 178.421 178.905 -0.484 RESID 21 (K): CA 58.283 58.283 58.912 -0.629 RESID 21 (K): CB 31.980 31.980 32.227 -0.247 RESID 21 (K): H 7.352 7.352 7.439 -0.087 RESID 22 (K): N 123.296 123.296 120.398 2.898 RESID 22 (K): HA 3.990 3.990 4.166 -0.176 RESID 22 (K): C 178.179 178.179 178.836 -0.657 RESID 22 (K): CA 59.854 59.854 59.349 0.505 RESID 22 (K): CB 32.787 32.787 32.316 0.471 RESID 22 (K): H 8.407 8.407 7.909 0.498 RESID 23 (R): N 116.950 116.950 119.120 -2.170 RESID 23 (R): HA 3.734 3.734 3.999 -0.265 RESID 23 (R): C 177.460 177.460 178.569 -1.109 RESID 23 (R): CA 60.505 60.505 59.336 1.169 RESID 23 (R): CB 30.267 30.267 30.028 0.239 RESID 23 (R): H 8.594 8.594 8.097 0.497 RESID 24 (A): N 118.391 118.391 121.346 -2.955 RESID 24 (A): HA 4.044 4.044 4.121 -0.077 RESID 24 (A): C 180.514 180.514 179.619 0.895 RESID 24 (A): CA 55.069 55.069 54.999 0.070 RESID 24 (A): CB 17.934 17.934 18.162 -0.228 RESID 24 (A): H 7.505 7.505 8.082 -0.577 RESID 25 (R): N 120.413 120.413 119.505 0.908 RESID 25 (R): HA 4.207 4.207 4.176 0.031 RESID 25 (R): C 178.058 178.058 178.667 -0.609 RESID 25 (R): CA 59.393 59.393 59.401 -0.008 RESID 25 (R): CB 29.612 29.612 30.352 -0.740 RESID 25 (R): H 8.291 8.291 7.910 0.381 RESID 26 (L): N 119.205 119.205 119.358 -0.153 RESID 26 (L): HA 4.145 4.145 4.189 -0.044 RESID 26 (L): C 180.642 180.642 179.493 1.149 RESID 26 (L): CA 57.775 57.775 57.865 -0.090 RESID 26 (L): CB 41.700 41.700 42.210 -0.510 RESID 26 (L): H 8.305 8.305 8.152 0.153 RESID 27 (I): N 123.643 123.643 118.873 4.770 RESID 27 (I): HA 3.601 3.601 3.748 -0.147 RESID 27 (I): C 177.716 177.716 178.293 -0.577 RESID 27 (I): CA 66.152 66.152 65.373 0.779 RESID 27 (I): CB 37.841 37.841 37.827 0.014 RESID 27 (I): H 8.488 8.488 8.334 0.154 RESID 28 (Y): N 121.443 121.443 120.817 0.626 RESID 28 (Y): HA 4.215 4.215 4.035 0.180 RESID 28 (Y): C 178.656 178.656 177.641 1.015 RESID 28 (Y): CA 61.443 61.443 61.710 -0.267 RESID 28 (Y): CB 37.834 37.834 38.365 -0.531 RESID 28 (Y): H 7.832 7.832 7.901 -0.069 RESID 29 (Q): N 115.999 115.999 116.688 -0.689 RESID 29 (Q): HA 3.861 3.861 3.754 0.107 RESID 29 (Q): C 178.537 178.537 178.094 0.443 RESID 29 (Q): CA 58.197 58.197 57.959 0.238 RESID 29 (Q): CB 29.288 29.288 28.526 0.762 RESID 29 (Q): H 8.965 8.965 8.215 0.750 RESID 30 (S): N 115.599 115.599 114.791 0.808 RESID 30 (S): HA 4.100 4.100 4.177 -0.077 RESID 30 (S): C 171.004 171.004 175.936 -4.932 RESID 30 (S): CA 61.818 61.818 60.760 1.058 RESID 30 (S): CB 63.196 63.196 63.108 0.087 RESID 30 (S): H 7.643 7.643 7.915 -0.272 RESID 31 (R): N 114.000 114.000 117.984 -3.984 RESID 31 (R): HA 4.626 4.626 4.572 0.054 RESID 31 (R): C 176.556 176.556 175.887 0.669 RESID 31 (R): CA 55.010 55.010 55.778 -0.768 RESID 31 (R): CB 30.659 30.659 30.834 -0.175 RESID 31 (R): H 6.987 6.987 7.315 -0.328 RESID 32 (K): N 120.507 120.507 121.317 -0.810 RESID 32 (K): HA 4.505 4.505 4.208 0.297 RESID 32 (K): C 176.577 176.577 175.578 0.999 RESID 32 (K): CA 54.191 54.191 55.901 -1.710 RESID 32 (K): CB 31.070 31.070 32.668 -1.598 RESID 32 (K): H 7.245 7.245 7.355 -0.110 RESID 33 (R): N 119.630 119.630 123.601 -3.971 RESID 33 (R): HA 4.476 4.476 4.395 0.081 RESID 33 (R): C 177.289 177.289 175.696 1.593 RESID 33 (R): CA 52.389 52.389 55.005 -2.616 RESID 33 (R): CB 27.343 27.343 32.672 -5.330 RESID 33 (R): H 8.831 8.831 8.231 0.600 RESID 34 (G): N 107.776 107.776 109.748 -1.972 RESID 34 (G): CA 45.913 45.913 45.702 0.211 RESID 34 (G): H 8.652 8.652 8.894 -0.242 RESID 35 (I): HA 4.346 4.346 4.373 -0.027 RESID 35 (I): C 175.624 175.624 176.171 -0.547 RESID 35 (I): CA 58.004 58.004 59.355 -1.351 RESID 35 (I): CB 38.883 38.883 40.462 -1.579 RESID 35 (I): H 6.841 6.841 7.584 -0.743 RESID 36 (L): N 128.200 128.200 123.280 4.920 RESID 36 (L): HA 3.940 3.940 4.107 -0.167 RESID 36 (L): C 177.994 177.994 178.939 -0.945 RESID 36 (L): CA 58.018 58.018 57.392 0.626 RESID 36 (L): CB 41.883 41.883 40.420 1.462 RESID 36 (L): H 8.518 8.518 8.642 -0.124 RESID 37 (E): N 118.515 118.515 119.487 -0.972 RESID 37 (E): HA 3.540 3.540 3.960 -0.420 RESID 37 (E): C 179.332 179.332 178.579 0.753 RESID 37 (E): CA 61.507 61.507 59.426 2.081 RESID 37 (E): CB 27.735 27.735 27.909 -0.174 RESID 37 (E): H 9.964 9.964 8.466 1.498 RESID 38 (T): N 111.283 111.283 114.238 -2.955 RESID 38 (T): HA 3.867 3.867 4.029 -0.162 RESID 38 (T): C 175.061 175.061 176.073 -1.012 RESID 38 (T): CA 65.735 65.735 66.417 -0.682 RESID 38 (T): CB 67.623 67.623 68.060 -0.437 RESID 38 (T): H 6.425 6.425 7.663 -1.238 RESID 39 (D): N 124.325 124.325 123.284 1.041 RESID 39 (D): HA 4.513 4.513 4.368 0.145 RESID 39 (D): C 179.225 179.225 178.236 0.989 RESID 39 (D): CA 57.098 57.098 57.382 -0.284 RESID 39 (D): CB 41.883 41.883 40.834 1.048 RESID 39 (D): H 7.997 7.997 7.586 0.411 RESID 40 (L): N 118.757 118.757 119.502 -0.745 RESID 40 (L): HA 4.011 4.011 4.060 -0.049 RESID 40 (L): C 180.528 180.528 179.307 1.221 RESID 40 (L): CA 58.092 58.092 57.531 0.562 RESID 40 (L): CB 41.798 41.798 41.839 -0.041 RESID 40 (L): H 8.623 8.623 7.973 0.650 RESID 41 (L): N 119.923 119.923 120.802 -0.879 RESID 41 (L): HA 4.393 4.393 4.248 0.145 RESID 41 (L): C 177.631 177.631 178.619 -0.988 RESID 41 (L): CA 58.357 58.357 58.311 0.046 RESID 41 (L): CB 43.339 43.339 41.931 1.408 RESID 41 (L): H 7.382 7.382 7.504 -0.122 RESID 42 (L): N 115.623 115.623 117.318 -1.695 RESID 42 (L): HA 4.273 4.273 4.074 0.199 RESID 42 (L): C 179.489 179.489 179.257 0.232 RESID 42 (L): CA 57.569 57.569 57.629 -0.060 RESID 42 (L): CB 40.484 40.484 41.350 -0.866 RESID 42 (L): H 8.963 8.963 8.256 0.707 RESID 43 (S): N 115.349 115.349 115.873 -0.524 RESID 43 (S): HA 4.039 4.039 4.191 -0.151 RESID 43 (S): C 178.200 178.200 177.011 1.189 RESID 43 (S): CA 62.665 62.665 62.182 0.483 RESID 43 (S): CB 62.476 62.476 62.907 -0.431 RESID 43 (S): H 8.535 8.535 8.623 -0.088 RESID 44 (G): N 110.034 110.034 109.069 0.965 RESID 44 (G): C 175.624 175.624 175.898 -0.274 RESID 44 (G): CA 47.144 47.144 46.856 0.288 RESID 44 (G): H 7.812 7.812 7.808 0.004 RESID 45 (F): N 125.487 125.487 122.496 2.991 RESID 45 (F): HA 2.938 2.938 3.273 -0.335 RESID 45 (F): C 177.482 177.482 176.281 1.201 RESID 45 (F): CA 61.245 61.245 60.711 0.534 RESID 45 (F): CB 39.919 39.919 38.696 1.223 RESID 45 (F): H 8.542 8.542 7.829 0.713 RESID 46 (A): N 121.034 121.034 121.264 -0.230 RESID 46 (A): HA 3.732 3.732 3.592 0.140 RESID 46 (A): C 179.916 179.916 178.818 1.098 RESID 46 (A): CA 54.708 54.708 54.998 -0.290 RESID 46 (A): CB 18.097 18.097 18.030 0.067 RESID 46 (A): H 9.262 9.262 8.279 0.983 RESID 47 (A): N 117.642 117.642 119.587 -1.945 RESID 47 (A): HA 3.971 3.971 4.003 -0.032 RESID 47 (A): C 178.250 178.250 178.577 -0.327 RESID 47 (A): CA 54.383 54.383 54.733 -0.350 RESID 47 (A): CB 18.201 18.201 18.340 -0.140 RESID 47 (A): H 7.481 7.481 7.755 -0.274 RESID 48 (K): N 115.388 115.388 117.542 -2.154 RESID 48 (K): HA 4.100 4.100 4.067 0.033 RESID 48 (K): C 177.845 177.845 178.895 -1.050 RESID 48 (K): CA 57.760 57.760 58.626 -0.866 RESID 48 (K): CB 33.786 33.786 32.926 0.860 RESID 48 (K): H 7.056 7.056 7.283 -0.227 RESID 49 (Y): N 112.714 112.714 118.280 -5.566 RESID 49 (Y): HA 4.296 4.296 4.114 0.182 RESID 49 (Y): C 178.272 178.272 178.047 0.225 RESID 49 (Y): CA 60.123 60.123 61.019 -0.896 RESID 49 (Y): CB 40.260 40.260 38.307 1.953 RESID 49 (Y): H 7.941 7.941 8.071 -0.130 RESID 50 (L): N 120.890 120.890 118.642 2.248 RESID 50 (L): HA 3.975 3.975 3.839 0.136 RESID 50 (L): C 180.108 180.108 178.247 1.861 RESID 50 (L): CA 59.709 59.709 58.297 1.411 RESID 50 (L): CB 40.837 40.837 40.930 -0.093 RESID 50 (L): H 7.945 7.945 7.820 0.125 RESID 51 (K): N 115.335 115.335 116.509 -1.174 RESID 51 (K): HA 3.858 3.858 3.951 -0.093 RESID 51 (K): C 176.051 176.051 177.727 -1.676 RESID 51 (K): CA 58.805 58.805 58.986 -0.181 RESID 51 (K): CB 31.507 31.507 32.103 -0.596 RESID 51 (K): H 8.463 8.463 8.094 0.369 RESID 52 (K): N 115.175 115.175 115.457 -0.282 RESID 52 (K): HA 4.410 4.410 4.201 0.209 RESID 52 (K): C 176.777 176.777 177.454 -0.677 RESID 52 (K): CA 55.085 55.085 56.630 -1.545 RESID 52 (K): CB 33.116 33.116 32.939 0.177 RESID 52 (K): H 7.232 7.232 7.469 -0.237 RESID 53 (M): N 120.127 120.127 121.328 -1.201 RESID 53 (M): HA 4.485 4.485 4.425 0.060 RESID 53 (M): C 176.179 176.179 175.662 0.517 RESID 53 (M): CA 57.091 57.091 55.759 1.332 RESID 53 (M): CB 34.125 34.125 33.728 0.397 RESID 53 (M): H 7.175 7.175 7.819 -0.644 RESID 54 (N): N 120.819 120.819 122.646 -1.827 RESID 54 (N): HA 4.765 4.765 4.661 0.104 RESID 54 (N): C 175.154 175.154 176.303 -1.149 RESID 54 (N): CA 50.941 50.941 53.412 -2.471 RESID 54 (N): CB 38.535 38.535 40.604 -2.069 RESID 54 (N): H 9.045 9.045 8.758 0.287 RESID 55 (E): N 116.971 116.971 122.246 -5.275 RESID 55 (E): HA 3.824 3.824 4.002 -0.178 RESID 55 (E): C 178.122 178.122 178.178 -0.056 RESID 55 (E): CA 61.252 61.252 59.651 1.601 RESID 55 (E): CB 29.669 29.669 29.768 -0.099 RESID 55 (E): H 8.891 8.891 8.991 -0.100 RESID 56 (E): N 119.652 119.652 118.779 0.873 RESID 56 (E): HA 4.137 4.137 4.007 0.130 RESID 56 (E): C 179.937 179.937 179.291 0.646 RESID 56 (E): CA 59.816 59.816 59.530 0.286 RESID 56 (E): CB 29.082 29.082 29.288 -0.206 RESID 56 (E): H 8.366 8.366 8.075 0.291 RESID 57 (E): N 122.119 122.119 119.133 2.986 RESID 57 (E): HA 4.265 4.265 4.207 0.057 RESID 57 (E): C 179.332 179.332 179.425 -0.093 RESID 57 (E): CA 59.159 59.159 58.812 0.346 RESID 57 (E): CB 29.300 29.300 29.185 0.115 RESID 57 (E): H 8.491 8.491 7.762 0.729 RESID 58 (L): N 119.424 119.424 119.253 0.171 RESID 58 (L): HA 4.136 4.136 4.160 -0.024 RESID 58 (L): C 179.218 179.218 179.422 -0.204 RESID 58 (L): CA 57.685 57.685 57.952 -0.267 RESID 58 (L): CB 41.850 41.850 41.304 0.546 RESID 58 (L): H 8.693 8.693 8.383 0.310 RESID 59 (E): N 118.813 118.813 118.246 0.567 RESID 59 (E): HA 4.300 4.300 4.158 0.142 RESID 59 (E): C 179.361 179.361 179.066 0.295 RESID 59 (E): CA 59.039 59.039 58.854 0.185 RESID 59 (E): CB 29.105 29.105 29.109 -0.004 RESID 59 (E): H 8.009 8.009 8.307 -0.298 RESID 60 (E): N 121.472 121.472 121.407 0.065 RESID 60 (E): HA 4.256 4.256 4.183 0.073 RESID 60 (E): C 178.451 178.451 178.688 -0.237 RESID 60 (E): CA 59.649 59.649 58.790 0.859 RESID 60 (E): CB 29.764 29.764 29.364 0.400 RESID 60 (E): H 7.867 7.867 7.820 0.047 RESID 61 (Y): N 121.955 121.955 119.647 2.308 RESID 61 (Y): HA 4.134 4.134 4.374 -0.240 RESID 61 (Y): C 176.278 176.278 177.538 -1.260 RESID 61 (Y): CA 62.171 62.171 61.392 0.779 RESID 61 (Y): CB 38.190 38.190 38.853 -0.663 RESID 61 (Y): H 8.675 8.675 8.150 0.525 RESID 62 (D): N 118.314 118.314 119.430 -1.116 RESID 62 (D): HA 4.263 4.263 4.301 -0.038 RESID 62 (D): C 178.464 178.464 178.494 -0.030 RESID 62 (D): CA 56.745 56.745 57.679 -0.934 RESID 62 (D): CB 41.545 41.545 40.743 0.802 RESID 62 (D): H 8.481 8.481 8.182 0.299 RESID 63 (S): N 111.380 111.380 115.437 -4.057 RESID 63 (S): HA 4.361 4.361 4.207 0.154 RESID 63 (S): C 178.763 178.763 176.738 2.025 RESID 63 (S): CA 61.824 61.824 61.525 0.299 RESID 63 (S): CB 62.830 62.830 63.266 -0.436 RESID 63 (S): H 7.779 7.779 7.853 -0.074 RESID 64 (L): N 127.444 127.444 123.459 3.985 RESID 64 (L): HA 4.056 4.056 4.470 -0.414 RESID 64 (L): C 177.688 177.688 177.859 -0.171 RESID 64 (L): CA 58.051 58.051 57.616 0.435 RESID 64 (L): CB 40.175 40.175 41.883 -1.708 RESID 64 (L): H 8.616 8.616 7.541 1.075 RESID 65 (L): N 114.503 114.503 118.808 -4.305 RESID 65 (L): HA 3.768 3.768 3.885 -0.117 RESID 65 (L): C 178.506 178.506 178.274 0.232 RESID 65 (L): CA 56.365 56.365 57.072 -0.707 RESID 65 (L): CB 40.463 40.463 41.058 -0.595 RESID 65 (L): H 7.700 7.700 7.638 0.062 RESID 66 (N): N 116.208 116.208 114.854 1.354 RESID 66 (N): HA 4.739 4.739 4.634 0.105 RESID 66 (N): C 176.008 176.008 175.843 0.165 RESID 66 (N): CA 53.886 53.886 54.691 -0.805 RESID 66 (N): CB 39.259 39.259 38.897 0.362 RESID 66 (N): H 7.533 7.533 7.695 -0.162 RESID 67 (E): N 120.300 120.300 118.925 1.375 RESID 67 (E): HA 4.489 4.489 4.630 -0.141 RESID 67 (E): C 175.410 175.410 175.887 -0.477 RESID 67 (E): CA 54.966 54.966 55.001 -0.035 RESID 67 (E): CB 28.420 28.420 31.038 -2.619 RESID 67 (E): H 7.948 7.948 7.530 0.418 RESID 68 (L): N 120.037 120.037 121.690 -1.653 RESID 68 (L): HA 4.130 4.130 4.366 -0.236 RESID 68 (L): C 178.720 178.720 178.023 0.697 RESID 68 (L): CA 54.706 54.706 54.532 0.173 RESID 68 (L): CB 41.508 41.508 42.444 -0.936 RESID 68 (L): H 9.451 9.451 8.423 1.028 RESID 69 (D): N 120.774 120.774 123.041 -2.267 RESID 69 (D): HA 4.177 4.177 4.097 0.080 RESID 69 (D): C 179.446 179.446 178.007 1.439 RESID 69 (D): CA 58.637 58.637 58.674 -0.037 RESID 69 (D): CB 40.854 40.854 40.483 0.371 RESID 69 (D): H 8.445 8.445 8.880 -0.435 RESID 70 (W): N 117.865 117.865 117.418 0.447 RESID 70 (W): HA 4.118 4.118 4.091 0.027 RESID 70 (W): C 176.983 176.983 177.890 -0.907 RESID 70 (W): CA 60.103 60.103 59.971 0.132 RESID 70 (W): CB 28.391 28.391 29.140 -0.748 RESID 70 (W): H 8.809 8.809 8.232 0.577 RESID 71 (D): N 116.993 116.993 119.434 -2.441 RESID 71 (D): HA 3.862 3.862 3.976 -0.114 RESID 71 (D): C 175.218 175.218 177.806 -2.588 RESID 71 (D): CA 57.453 57.453 57.636 -0.183 RESID 71 (D): CB 38.723 38.723 39.975 -1.252 RESID 71 (D): H 6.134 6.134 7.549 -1.415 RESID 72 (I): N 115.361 115.361 120.083 -4.722 RESID 72 (I): HA 2.872 2.872 3.396 -0.524 RESID 72 (I): C 177.097 177.097 177.567 -0.470 RESID 72 (I): CA 66.119 66.119 65.030 1.089 RESID 72 (I): CB 38.279 38.279 37.749 0.530 RESID 72 (I): H 7.302 7.302 7.645 -0.343 RESID 73 (Y): N 116.121 116.121 120.404 -4.283 RESID 73 (Y): HA 3.741 3.741 3.886 -0.145 RESID 73 (Y): C 178.827 178.827 177.341 1.486 RESID 73 (Y): CA 62.150 62.150 61.776 0.374 RESID 73 (Y): CB 38.172 38.172 38.282 -0.110 RESID 73 (Y): H 7.327 7.327 7.836 -0.509 RESID 74 (Y): N 121.029 121.029 118.841 2.188 RESID 74 (Y): HA 4.276 4.276 4.202 0.074 RESID 74 (Y): C 178.165 178.165 178.183 -0.018 RESID 74 (Y): CA 59.277 59.277 59.062 0.215 RESID 74 (Y): CB 35.784 35.784 37.669 -1.885 RESID 74 (Y): H 8.922 8.922 7.924 0.998 RESID 75 (W): N 121.118 121.118 118.472 2.646 RESID 75 (W): HA 4.755 4.755 4.072 0.683 RESID 75 (W): C 180.599 180.599 178.949 1.650 RESID 75 (W): CA 57.770 57.770 59.199 -1.429 RESID 75 (W): CB 28.411 28.411 27.928 0.483 RESID 75 (W): H 9.201 9.201 7.826 1.375 RESID 76 (A): N 122.129 122.129 121.036 1.093 RESID 76 (A): HA 3.956 3.956 4.142 -0.186 RESID 76 (A): C 177.546 177.546 178.955 -1.409 RESID 76 (A): CA 55.200 55.200 54.425 0.775 RESID 76 (A): CB 19.225 19.225 18.635 0.590 RESID 76 (A): H 8.761 8.761 7.614 1.147 RESID 77 (T): N 102.584 102.584 109.244 -6.660 RESID 77 (T): HA 4.192 4.192 4.085 0.107 RESID 77 (T): C 173.425 173.425 175.324 -1.899 RESID 77 (T): CA 60.767 60.767 62.625 -1.858 RESID 77 (T): CB 69.573 69.573 68.855 0.718 RESID 77 (T): H 7.411 7.411 7.586 -0.175 RESID 78 (K): N 116.069 116.069 117.417 -1.348 RESID 78 (K): HA 2.830 2.830 3.064 -0.234 RESID 78 (K): C 174.514 174.514 174.905 -0.391 RESID 78 (K): CA 57.242 57.242 56.994 0.248 RESID 78 (K): CB 28.333 28.333 30.657 -2.324 RESID 78 (K): H 7.420 7.420 7.528 -0.108 RESID 79 (N): N 120.318 120.318 118.895 1.423 RESID 79 (N): HA 4.797 4.797 4.638 0.159 RESID 79 (N): C 175.581 175.581 174.837 0.744 RESID 79 (N): CA 50.595 50.595 51.761 -1.166 RESID 79 (N): CB 36.999 36.999 36.880 0.119 RESID 79 (N): H 8.828 8.828 8.025 0.803 RESID 80 (F): N 120.545 120.545 120.816 -0.271 RESID 80 (F): HA 4.869 4.869 4.885 -0.016 RESID 80 (F): C 177.311 177.311 177.751 -0.440 RESID 80 (F): CA 56.745 56.745 59.161 -2.416 RESID 80 (F): CB 38.211 38.211 38.777 -0.566 RESID 80 (F): H 7.581 7.581 7.709 -0.128 RESID 81 (K): N 118.568 118.568 120.992 -2.424 RESID 81 (K): HA 4.061 4.061 4.067 -0.006 RESID 81 (K): C 177.845 177.845 177.666 0.179 RESID 81 (K): CA 58.508 58.508 59.217 -0.709 RESID 81 (K): CB 32.091 32.091 32.243 -0.152 RESID 81 (K): H 7.999 7.999 8.023 -0.024 RESID 82 (T): N 111.828 111.828 114.146 -2.318 RESID 82 (T): HA 4.098 4.098 4.107 -0.009 RESID 82 (T): C 174.556 174.556 175.328 -0.772 RESID 82 (T): CA 63.796 63.796 64.701 -0.905 RESID 82 (T): CB 68.509 68.509 68.990 -0.481 RESID 82 (T): H 7.419 7.419 7.708 -0.289 RESID 83 (S): N 115.546 115.546 118.112 -2.566 RESID 83 (S): HA 5.000 5.000 5.059 -0.059 RESID 83 (S): C 170.371 170.371 172.647 -2.276 RESID 83 (S): CA 54.673 54.673 56.465 -1.792 RESID 83 (S): CB 63.763 63.763 64.021 -0.258 RESID 83 (S): H 7.312 7.312 7.579 -0.267 RESID 84 (P): HA 4.555 4.555 4.653 -0.098 RESID 84 (P): C 176.855 176.855 176.871 -0.016 RESID 84 (P): CA 62.540 62.540 63.014 -0.474 RESID 84 (P): CB 32.083 32.083 32.408 -0.325 RESID 85 (L): N 125.147 125.147 124.020 1.127 RESID 85 (L): HA 3.813 3.813 4.280 -0.467 RESID 85 (L): C 175.168 175.168 175.304 -0.136 RESID 85 (L): CA 52.337 52.337 52.351 -0.014 RESID 85 (L): CB 42.360 42.360 41.250 1.110 RESID 85 (L): H 8.171 8.171 8.374 -0.203 RESID 86 (P): HA 4.508 4.508 4.595 -0.087 RESID 86 (P): C 177.111 177.111 176.765 0.346 RESID 86 (P): CA 62.261 62.261 62.101 0.160 RESID 86 (P): CB 32.775 32.775 32.825 -0.050 RESID 87 (D): N 123.224 123.224 121.248 1.976 RESID 87 (D): HA 4.155 4.155 4.148 0.007 RESID 87 (D): C 178.392 178.392 177.838 0.554 RESID 87 (D): CA 57.499 57.499 58.066 -0.566 RESID 87 (D): CB 40.120 40.120 40.467 -0.346 RESID 87 (D): H 8.649 8.649 8.543 0.106 RESID 88 (K): N 115.960 115.960 116.558 -0.598 RESID 88 (K): HA 3.831 3.831 3.807 0.024 RESID 88 (K): C 176.585 176.585 176.695 -0.110 RESID 88 (K): CA 58.259 58.259 58.305 -0.046 RESID 88 (K): CB 31.734 31.734 31.318 0.416 RESID 88 (K): H 8.344 8.344 8.302 0.042 RESID 89 (W): N 116.821 116.821 117.811 -0.990 RESID 89 (W): HA 4.814 4.814 4.610 0.204 RESID 89 (W): C 176.329 176.329 178.648 -2.319 RESID 89 (W): CA 56.147 56.147 56.776 -0.630 RESID 89 (W): CB 31.502 31.502 30.373 1.129 RESID 89 (W): H 7.145 7.145 7.082 0.063 RESID 90 (A): N 122.680 122.680 123.993 -1.313 RESID 90 (A): HA 3.866 3.866 3.938 -0.072 RESID 90 (A): C 177.965 177.965 177.551 0.414 RESID 90 (A): CA 54.711 54.711 54.815 -0.104 RESID 90 (A): CB 18.379 18.379 18.529 -0.150 RESID 90 (A): H 7.456 7.456 7.886 -0.430 RESID 91 (N): N 114.054 114.054 111.647 2.407 RESID 91 (N): HA 4.815 4.815 4.740 0.075 RESID 91 (N): C 174.727 174.727 175.044 -0.317 RESID 91 (N): CA 52.389 52.389 52.317 0.072 RESID 91 (N): CB 38.707 38.707 38.987 -0.280 RESID 91 (N): H 8.318 8.318 7.735 0.583 RESID 92 (S): N 113.359 113.359 115.900 -2.541 RESID 92 (S): HA 4.649 4.649 4.544 0.105 RESID 92 (S): C 177.033 177.033 175.376 1.657 RESID 92 (S): CA 57.599 57.599 57.535 0.064 RESID 92 (S): CB 64.454 64.454 64.518 -0.064 RESID 92 (S): H 7.255 7.255 7.571 -0.316 RESID 93 (K): N 133.672 133.672 128.839 4.833 RESID 93 (K): HA 4.130 4.130 4.212 -0.082 RESID 93 (K): C 178.763 178.763 178.144 0.619 RESID 93 (K): CA 59.129 59.129 59.132 -0.003 RESID 93 (K): CB 32.083 32.083 32.568 -0.485 RESID 93 (K): H 9.608 9.608 8.914 0.694 RESID 94 (L): N 122.086 122.086 120.330 1.756 RESID 94 (L): HA 4.351 4.351 4.215 0.136 RESID 94 (L): C 178.663 178.663 178.245 0.418 RESID 94 (L): CA 57.236 57.236 58.130 -0.894 RESID 94 (L): CB 41.161 41.161 41.959 -0.798 RESID 94 (L): H 8.000 8.000 7.939 0.061 RESID 95 (L): N 118.720 118.720 118.858 -0.138 RESID 95 (L): HA 3.925 3.925 3.757 0.168 RESID 95 (L): C 178.530 178.530 178.260 0.270 RESID 95 (L): CA 57.381 57.381 58.245 -0.864 RESID 95 (L): CB 40.924 40.924 41.755 -0.831 RESID 95 (L): H 7.997 7.997 7.632 0.365 RESID 96 (K): N 117.880 117.880 117.812 0.068 RESID 96 (K): HA 4.256 4.256 3.987 0.269 RESID 96 (K): C 179.147 179.147 179.287 -0.140 RESID 96 (K): CA 59.462 59.462 59.820 -0.358 RESID 96 (K): CB 31.920 31.920 32.052 -0.132 RESID 96 (K): H 7.341 7.341 7.667 -0.326 RESID 97 (Q): N 119.660 119.660 118.820 0.840 RESID 97 (Q): HA 4.194 4.194 4.290 -0.096 RESID 97 (Q): C 179.040 179.040 178.910 0.130 RESID 97 (Q): CA 59.082 59.082 58.506 0.576 RESID 97 (Q): CB 29.047 29.047 28.587 0.460 RESID 97 (Q): H 8.007 8.007 8.269 -0.262 RESID 98 (L): N 122.983 122.983 121.390 1.593 RESID 98 (L): HA 3.851 3.851 3.784 0.067 RESID 98 (L): C 178.841 178.841 178.746 0.095 RESID 98 (L): CA 58.081 58.081 57.490 0.591 RESID 98 (L): CB 41.896 41.896 41.333 0.563 RESID 98 (L): H 8.425 8.425 8.001 0.424 RESID 99 (Q): N 119.099 119.099 119.100 -0.001 RESID 99 (Q): HA 4.640 4.640 4.188 0.452 RESID 99 (Q): C 179.660 179.660 178.839 0.821 RESID 99 (Q): CA 57.816 57.816 59.140 -1.324 RESID 99 (Q): CB 27.417 27.417 28.858 -1.441 RESID 99 (Q): H 8.594 8.594 8.127 0.467 RESID 100 (E): N 120.803 120.803 119.143 1.660 RESID 100 (E): HA 4.111 4.111 4.426 -0.315 RESID 100 (E): C 178.870 178.870 179.172 -0.302 RESID 100 (E): CA 59.449 59.449 58.695 0.754 RESID 100 (E): CB 29.380 29.380 29.642 -0.262 RESID 100 (E): H 8.353 8.353 8.164 0.189 RESID 101 (F): N 120.752 120.752 121.517 -0.765 RESID 101 (F): HA 4.473 4.473 4.462 0.011 RESID 101 (F): C 177.289 177.289 176.716 0.573 RESID 101 (F): CA 61.117 61.117 60.683 0.434 RESID 101 (F): CB 39.703 39.703 39.727 -0.025 RESID 101 (F): H 8.544 8.544 8.238 0.306 RESID 102 (S): N 112.889 112.889 114.568 -1.679 RESID 102 (S): HA 3.821 3.821 3.837 -0.016 RESID 102 (S): C 176.414 176.414 175.664 0.750 RESID 102 (S): CA 61.123 61.123 62.107 -0.984 RESID 102 (S): CB 63.193 63.193 62.984 0.209 RESID 102 (S): H 8.314 8.314 8.086 0.228 RESID 103 (E): N 118.066 118.066 118.102 -0.036 RESID 103 (E): HA 4.114 4.114 4.003 0.111 RESID 103 (E): C 177.375 177.375 178.145 -0.770 RESID 103 (E): CA 57.801 57.801 58.572 -0.771 RESID 103 (E): CB 30.026 30.026 29.562 0.464 RESID 103 (E): H 7.809 7.809 7.784 0.025 RESID 104 (N): N 117.241 117.241 117.981 -0.740 RESID 104 (N): HA 4.647 4.647 4.673 -0.026 RESID 104 (N): C 175.752 175.752 177.246 -1.494 RESID 104 (N): CA 53.739 53.739 54.648 -0.909 RESID 104 (N): CB 38.622 38.622 39.533 -0.911 RESID 104 (N): H 7.917 7.917 7.591 0.326 RESID 105 (K): N 121.903 121.903 117.564 4.339 RESID 105 (K): HA 4.068 4.068 3.345 0.723 RESID 105 (K): C 177.311 177.311 177.025 0.286 RESID 105 (K): CA 57.374 57.374 58.985 -1.611 RESID 105 (K): CB 32.037 32.037 30.933 1.104 RESID 105 (K): H 8.093 8.093 8.116 -0.023 RESID 106 (E): N 119.595 119.595 118.083 1.512 RESID 106 (E): HA 4.269 4.269 4.347 -0.078 RESID 106 (E): C 176.585 176.585 176.548 0.037 RESID 106 (E): CA 56.691 56.691 56.486 0.205 RESID 106 (E): CB 29.700 29.700 30.057 -0.357 RESID 106 (E): H 8.200 8.200 8.108 0.092 RESID 107 (K): N 120.538 120.538 121.058 -0.520 RESID 107 (K): HA 4.267 4.267 4.543 -0.276 RESID 107 (K): C 176.435 176.435 175.243 1.192 RESID 107 (K): CA 56.452 56.452 55.300 1.152 RESID 107 (K): CB 33.110 33.110 32.975 0.135 RESID 107 (K): H 7.838 7.838 7.668 0.170 RESID 108 (E): N 122.869 122.869 123.568 -0.699 RESID 108 (E): HA 4.317 4.317 4.204 0.113 RESID 108 (E): C 175.403 175.403 176.625 -1.222 RESID 108 (E): CA 56.565 56.565 55.735 0.830 RESID 108 (E): CB 30.057 30.057 30.344 -0.287 RESID 108 (E): H 8.313 8.313 8.351 -0.038 N HA C CA CB H RESID 11 (M): -2.984 -0.233 0.160 -0.228 1.823 -0.735 RESID 12 (I): -4.027 -0.078 0.184 -0.173 1.210 -0.073 RESID 13 (K): -4.468 -0.068 0.311 -0.097 1.891 -0.198 RESID 14 (R): -0.039 -0.202 1.006 -0.158 -1.890 0.687 RESID 15 (T): -1.295 -0.267 -0.117 -0.690 0.073 -0.049 RESID 16 (N): -4.458 -0.227 0.419 -0.433 -0.820 0.100 RESID 17 (E): 2.006 0.004 -0.307 -0.334 1.749 0.147 RESID 18 (P): ----- 0.005 0.997 0.101 0.110 ----- RESID 19 (L): -1.490 -0.043 0.340 0.575 0.554 0.197 RESID 20 (D): -1.633 0.099 1.139 -0.403 -0.377 -0.021 RESID 21 (K): 1.068 0.057 -0.484 -0.629 -0.247 -0.087 RESID 22 (K): 2.898 -0.176 -0.657 0.505 0.471 0.498 RESID 23 (R): -2.170 -0.265 -1.109 1.169 0.239 0.497 RESID 24 (A): -2.955 -0.077 0.895 0.070 -0.228 -0.577 RESID 25 (R): 0.908 0.031 -0.609 -0.008 -0.740 0.381 RESID 26 (L): -0.153 -0.044 1.149 -0.090 -0.510 0.153 RESID 27 (I): 4.770 -0.147 -0.577 0.779 0.014 0.154 RESID 28 (Y): 0.626 0.180 1.015 -0.267 -0.531 -0.069 RESID 29 (Q): -0.689 0.107 0.443 0.238 0.762 0.750 RESID 30 (S): 0.808 -0.077 -4.932 1.058 0.087 -0.272 RESID 31 (R): -3.984 0.054 0.669 -0.768 -0.175 -0.328 RESID 32 (K): -0.810 0.297 0.999 -1.710 -1.598 -0.110 RESID 33 (R): -3.971 0.081 1.593 -2.616 -5.330 0.600 RESID 34 (G): -1.972 ----- ----- 0.211 ----- -0.242 RESID 35 (I): ----- -0.027 -0.547 -1.351 -1.579 -0.743 RESID 36 (L): 4.920 -0.167 -0.945 0.626 1.462 -0.124 RESID 37 (E): -0.972 -0.420 0.753 2.081 -0.174 1.498 RESID 38 (T): -2.955 -0.162 -1.012 -0.682 -0.437 -1.238 RESID 39 (D): 1.041 0.145 0.989 -0.284 1.048 0.411 RESID 40 (L): -0.745 -0.049 1.221 0.562 -0.041 0.650 RESID 41 (L): -0.879 0.145 -0.988 0.046 1.408 -0.122 RESID 42 (L): -1.695 0.199 0.232 -0.060 -0.866 0.707 RESID 43 (S): -0.524 -0.151 1.189 0.483 -0.431 -0.088 RESID 44 (G): 0.965 ----- -0.274 0.288 ----- 0.004 RESID 45 (F): 2.991 -0.335 1.201 0.534 1.223 0.713 RESID 46 (A): -0.230 0.140 1.098 -0.290 0.067 0.983 RESID 47 (A): -1.945 -0.032 -0.327 -0.350 -0.140 -0.274 RESID 48 (K): -2.154 0.033 -1.050 -0.866 0.860 -0.227 RESID 49 (Y): -5.566 0.182 0.225 -0.896 1.953 -0.130 RESID 50 (L): 2.248 0.136 1.861 1.411 -0.093 0.125 RESID 51 (K): -1.174 -0.093 -1.676 -0.181 -0.596 0.369 RESID 52 (K): -0.282 0.209 -0.677 -1.545 0.177 -0.237 RESID 53 (M): -1.201 0.060 0.517 1.332 0.397 -0.644 RESID 54 (N): -1.827 0.104 -1.149 -2.471 -2.069 0.287 RESID 55 (E): -5.275 -0.178 -0.056 1.601 -0.099 -0.100 RESID 56 (E): 0.873 0.130 0.646 0.286 -0.206 0.291 RESID 57 (E): 2.986 0.057 -0.093 0.346 0.115 0.729 RESID 58 (L): 0.171 -0.024 -0.204 -0.267 0.546 0.310 RESID 59 (E): 0.567 0.142 0.295 0.185 -0.004 -0.298 RESID 60 (E): 0.065 0.073 -0.237 0.859 0.400 0.047 RESID 61 (Y): 2.308 -0.240 -1.260 0.779 -0.663 0.525 RESID 62 (D): -1.116 -0.038 -0.030 -0.934 0.802 0.299 RESID 63 (S): -4.057 0.154 2.025 0.299 -0.436 -0.074 RESID 64 (L): 3.985 -0.414 -0.171 0.435 -1.708 1.075 RESID 65 (L): -4.305 -0.117 0.232 -0.707 -0.595 0.062 RESID 66 (N): 1.354 0.105 0.165 -0.805 0.362 -0.162 RESID 67 (E): 1.375 -0.141 -0.477 -0.035 -2.619 0.418 RESID 68 (L): -1.653 -0.236 0.697 0.173 -0.936 1.028 RESID 69 (D): -2.267 0.080 1.439 -0.037 0.371 -0.435 RESID 70 (W): 0.447 0.027 -0.907 0.132 -0.748 0.577 RESID 71 (D): -2.441 -0.114 -2.588 -0.183 -1.252 -1.415 RESID 72 (I): -4.722 -0.524 -0.470 1.089 0.530 -0.343 RESID 73 (Y): -4.283 -0.145 1.486 0.374 -0.110 -0.509 RESID 74 (Y): 2.188 0.074 -0.018 0.215 -1.885 0.998 RESID 75 (W): 2.646 0.683 1.650 -1.429 0.483 1.375 RESID 76 (A): 1.093 -0.186 -1.409 0.775 0.590 1.147 RESID 77 (T): -6.660 0.107 -1.899 -1.858 0.718 -0.175 RESID 78 (K): -1.348 -0.234 -0.391 0.248 -2.324 -0.108 RESID 79 (N): 1.423 0.159 0.744 -1.166 0.119 0.803 RESID 80 (F): -0.271 -0.016 -0.440 -2.416 -0.566 -0.128 RESID 81 (K): -2.424 -0.006 0.179 -0.709 -0.152 -0.024 RESID 82 (T): -2.318 -0.009 -0.772 -0.905 -0.481 -0.289 RESID 83 (S): -2.566 -0.059 -2.276 -1.792 -0.258 -0.267 RESID 84 (P): ----- -0.098 -0.016 -0.474 -0.325 ----- RESID 85 (L): 1.127 -0.467 -0.136 -0.014 1.110 -0.203 RESID 86 (P): ----- -0.087 0.346 0.160 -0.050 ----- RESID 87 (D): 1.976 0.007 0.554 -0.566 -0.346 0.106 RESID 88 (K): -0.598 0.024 -0.110 -0.046 0.416 0.042 RESID 89 (W): -0.990 0.204 -2.319 -0.630 1.129 0.063 RESID 90 (A): -1.313 -0.072 0.414 -0.104 -0.150 -0.430 RESID 91 (N): 2.407 0.075 -0.317 0.072 -0.280 0.583 RESID 92 (S): -2.541 0.105 1.657 0.064 -0.064 -0.316 RESID 93 (K): 4.833 -0.082 0.619 -0.003 -0.485 0.694 RESID 94 (L): 1.756 0.136 0.418 -0.894 -0.798 0.061 RESID 95 (L): -0.138 0.168 0.270 -0.864 -0.831 0.365 RESID 96 (K): 0.068 0.269 -0.140 -0.358 -0.132 -0.326 RESID 97 (Q): 0.840 -0.096 0.130 0.576 0.460 -0.262 RESID 98 (L): 1.593 0.067 0.095 0.591 0.563 0.424 RESID 99 (Q): -0.001 0.452 0.821 -1.324 -1.441 0.467 RESID 100 (E): 1.660 -0.315 -0.302 0.754 -0.262 0.189 RESID 101 (F): -0.765 0.011 0.573 0.434 -0.025 0.306 RESID 102 (S): -1.679 -0.016 0.750 -0.984 0.209 0.228 RESID 103 (E): -0.036 0.111 -0.770 -0.771 0.464 0.025 RESID 104 (N): -0.740 -0.026 -1.494 -0.909 -0.911 0.326 RESID 105 (K): 4.339 0.723 0.286 -1.611 1.104 -0.023 RESID 106 (E): 1.512 -0.078 0.037 0.205 -0.357 0.092 RESID 107 (K): -0.520 -0.276 1.192 1.152 0.135 0.170 RESID 108 (E): -0.699 0.113 -1.222 0.830 -0.287 -0.038 DATA CS_STAT_INFO N RMS: 2.466 ppm Count: 94 Average Difference: 0.491 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 101 Average Difference: 0.012 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 98 Average Difference: 0.001 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 99 Average Difference: 0.150 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 97 Average Difference: 0.131 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 95 Average Difference: -0.118 +/- 0.501 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.680 -0.038 RESID 10 (H): C 174.891 174.891 173.785 1.106 RESID 10 (H): CA 56.030 56.030 54.969 1.061 RESID 10 (H): CB 30.113 30.113 30.930 -0.817 RESID 11 (M): N 121.211 121.211 121.751 -0.540 RESID 11 (M): HA 4.417 4.417 4.767 -0.350 RESID 11 (M): C 175.709 175.709 176.343 -0.634 RESID 11 (M): CA 55.405 55.405 55.029 0.376 RESID 11 (M): CB 32.776 32.776 33.761 -0.985 RESID 11 (M): H 8.179 8.179 8.508 -0.329 RESID 12 (I): N 122.511 122.511 125.656 -3.145 RESID 12 (I): HA 4.123 4.123 4.233 -0.110 RESID 12 (I): C 175.809 175.809 175.355 0.454 RESID 12 (I): CA 60.802 60.802 61.503 -0.701 RESID 12 (I): CB 38.531 38.531 35.850 2.681 RESID 12 (I): H 8.088 8.088 8.676 -0.588 RESID 13 (K): N 126.072 126.072 126.304 -0.232 RESID 13 (K): HA 4.328 4.328 4.565 -0.237 RESID 13 (K): C 176.108 176.108 175.814 0.294 RESID 13 (K): CA 56.053 56.053 55.636 0.417 RESID 13 (K): CB 32.915 32.915 33.747 -0.832 RESID 13 (K): H 8.381 8.381 7.872 0.509 RESID 14 (R): N 123.714 123.714 128.172 -4.458 RESID 14 (R): HA 4.444 4.444 4.358 0.086 RESID 14 (R): C 176.428 176.428 176.013 0.415 RESID 14 (R): CA 55.742 55.742 56.101 -0.359 RESID 14 (R): CB 30.781 30.781 29.187 1.594 RESID 14 (R): H 8.484 8.484 8.789 -0.305 RESID 15 (T): N 115.338 115.338 122.145 -6.807 RESID 15 (T): HA 4.367 4.367 4.358 0.009 RESID 15 (T): C 174.172 174.172 174.098 0.074 RESID 15 (T): CA 61.501 61.501 62.418 -0.917 RESID 15 (T): CB 69.868 69.868 67.989 1.879 RESID 15 (T): H 8.279 8.279 8.092 0.187 RESID 16 (N): N 120.727 120.727 122.082 -1.355 RESID 16 (N): HA 4.678 4.678 4.419 0.259 RESID 16 (N): C 174.482 174.482 173.432 1.050 RESID 16 (N): CA 53.072 53.072 54.371 -1.300 RESID 16 (N): CB 38.381 38.381 38.549 -0.168 RESID 16 (N): H 8.612 8.612 8.140 0.472 RESID 17 (E): N 123.790 123.790 121.855 1.935 RESID 17 (E): HA 4.601 4.601 4.676 -0.075 RESID 17 (E): C 173.823 173.823 174.310 -0.487 RESID 17 (E): CA 53.965 53.965 53.504 0.461 RESID 17 (E): CB 31.763 31.763 30.381 1.382 RESID 17 (E): H 8.113 8.113 8.390 -0.277 RESID 18 (P): HA 4.515 4.515 4.426 0.089 RESID 18 (P): C 177.709 177.709 177.192 0.517 RESID 18 (P): CA 62.765 62.765 62.367 0.398 RESID 18 (P): CB 32.481 32.481 32.627 -0.146 RESID 19 (L): N 123.760 123.760 124.545 -0.785 RESID 19 (L): HA 4.006 4.006 4.111 -0.105 RESID 19 (L): C 178.307 178.307 177.944 0.363 RESID 19 (L): CA 58.463 58.463 57.835 0.628 RESID 19 (L): CB 41.798 41.798 41.444 0.354 RESID 19 (L): H 8.720 8.720 8.530 0.190 RESID 20 (D): N 115.650 115.650 118.959 -3.309 RESID 20 (D): HA 4.361 4.361 4.506 -0.145 RESID 20 (D): C 179.531 179.531 178.844 0.687 RESID 20 (D): CA 57.087 57.087 57.200 -0.113 RESID 20 (D): CB 39.321 39.321 40.096 -0.775 RESID 20 (D): H 8.829 8.829 8.672 0.157 RESID 21 (K): N 121.462 121.462 120.374 1.088 RESID 21 (K): HA 4.132 4.132 4.077 0.055 RESID 21 (K): C 178.421 178.421 178.601 -0.180 RESID 21 (K): CA 58.283 58.283 58.996 -0.713 RESID 21 (K): CB 31.980 31.980 32.455 -0.475 RESID 21 (K): H 7.352 7.352 8.268 -0.916 RESID 22 (K): N 123.296 123.296 120.003 3.293 RESID 22 (K): HA 3.990 3.990 4.016 -0.026 RESID 22 (K): C 178.179 178.179 178.247 -0.068 RESID 22 (K): CA 59.854 59.854 59.685 0.169 RESID 22 (K): CB 32.787 32.787 32.482 0.305 RESID 22 (K): H 8.407 8.407 8.124 0.283 RESID 23 (R): N 116.950 116.950 119.375 -2.425 RESID 23 (R): HA 3.734 3.734 4.003 -0.269 RESID 23 (R): C 177.460 177.460 178.395 -0.935 RESID 23 (R): CA 60.505 60.505 59.491 1.014 RESID 23 (R): CB 30.267 30.267 30.166 0.101 RESID 23 (R): H 8.594 8.594 8.007 0.587 RESID 24 (A): N 118.391 118.391 120.147 -1.756 RESID 24 (A): HA 4.044 4.044 4.088 -0.044 RESID 24 (A): C 180.514 180.514 179.663 0.851 RESID 24 (A): CA 55.069 55.069 54.974 0.095 RESID 24 (A): CB 17.934 17.934 18.167 -0.233 RESID 24 (A): H 7.505 7.505 8.118 -0.613 RESID 25 (R): N 120.413 120.413 119.256 1.157 RESID 25 (R): HA 4.207 4.207 4.174 0.033 RESID 25 (R): C 178.058 178.058 178.610 -0.552 RESID 25 (R): CA 59.393 59.393 58.920 0.473 RESID 25 (R): CB 29.612 29.612 30.202 -0.590 RESID 25 (R): H 8.291 8.291 7.629 0.662 RESID 26 (L): N 119.205 119.205 120.561 -1.356 RESID 26 (L): HA 4.145 4.145 4.096 0.049 RESID 26 (L): C 180.642 180.642 179.318 1.324 RESID 26 (L): CA 57.775 57.775 58.091 -0.316 RESID 26 (L): CB 41.700 41.700 42.181 -0.481 RESID 26 (L): H 8.305 8.305 8.122 0.183 RESID 27 (I): N 123.643 123.643 118.228 5.415 RESID 27 (I): HA 3.601 3.601 3.878 -0.277 RESID 27 (I): C 177.716 177.716 179.321 -1.605 RESID 27 (I): CA 66.152 66.152 65.043 1.109 RESID 27 (I): CB 37.841 37.841 37.773 0.068 RESID 27 (I): H 8.488 8.488 8.168 0.320 RESID 28 (Y): N 121.443 121.443 121.911 -0.468 RESID 28 (Y): HA 4.215 4.215 4.048 0.167 RESID 28 (Y): C 178.656 178.656 177.087 1.569 RESID 28 (Y): CA 61.443 61.443 62.025 -0.582 RESID 28 (Y): CB 37.834 37.834 38.456 -0.622 RESID 28 (Y): H 7.832 7.832 7.905 -0.073 RESID 29 (Q): N 115.999 115.999 116.782 -0.783 RESID 29 (Q): HA 3.861 3.861 3.816 0.045 RESID 29 (Q): C 178.537 178.537 178.078 0.459 RESID 29 (Q): CA 58.197 58.197 58.080 0.117 RESID 29 (Q): CB 29.288 29.288 28.651 0.637 RESID 29 (Q): H 8.965 8.965 8.311 0.654 RESID 30 (S): N 115.599 115.599 115.278 0.321 RESID 30 (S): HA 4.100 4.100 4.298 -0.198 RESID 30 (S): C 171.004 171.004 175.701 -4.697 RESID 30 (S): CA 61.818 61.818 61.383 0.435 RESID 30 (S): CB 63.196 63.196 63.819 -0.624 RESID 30 (S): H 7.643 7.643 7.913 -0.270 RESID 31 (R): N 114.000 114.000 120.026 -6.026 RESID 31 (R): HA 4.626 4.626 4.259 0.367 RESID 31 (R): C 176.556 176.556 176.486 0.070 RESID 31 (R): CA 55.010 55.010 57.081 -2.071 RESID 31 (R): CB 30.659 30.659 30.311 0.348 RESID 31 (R): H 6.987 6.987 7.608 -0.621 RESID 32 (K): N 120.507 120.507 121.663 -1.156 RESID 32 (K): HA 4.505 4.505 4.241 0.264 RESID 32 (K): C 176.577 176.577 175.156 1.421 RESID 32 (K): CA 54.191 54.191 55.541 -1.350 RESID 32 (K): CB 31.070 31.070 32.032 -0.962 RESID 32 (K): H 7.245 7.245 7.596 -0.351 RESID 33 (R): N 119.630 119.630 122.303 -2.673 RESID 33 (R): HA 4.476 4.476 4.389 0.087 RESID 33 (R): C 177.289 177.289 175.951 1.338 RESID 33 (R): CA 52.389 52.389 54.369 -1.980 RESID 33 (R): CB 27.343 27.343 32.876 -5.533 RESID 33 (R): H 8.831 8.831 8.194 0.637 RESID 34 (G): N 107.776 107.776 109.908 -2.132 RESID 34 (G): CA 45.913 45.913 46.074 -0.161 RESID 34 (G): H 8.652 8.652 8.400 0.252 RESID 35 (I): HA 4.346 4.346 4.114 0.232 RESID 35 (I): C 175.624 175.624 176.183 -0.559 RESID 35 (I): CA 58.004 58.004 59.774 -1.770 RESID 35 (I): CB 38.883 38.883 38.968 -0.085 RESID 35 (I): H 6.841 6.841 7.196 -0.355 RESID 36 (L): N 128.200 128.200 124.920 3.280 RESID 36 (L): HA 3.940 3.940 4.031 -0.091 RESID 36 (L): C 177.994 177.994 177.903 0.091 RESID 36 (L): CA 58.018 58.018 57.388 0.630 RESID 36 (L): CB 41.883 41.883 41.283 0.600 RESID 36 (L): H 8.518 8.518 8.592 -0.074 RESID 37 (E): N 118.515 118.515 117.582 0.933 RESID 37 (E): HA 3.540 3.540 3.863 -0.323 RESID 37 (E): C 179.332 179.332 178.520 0.812 RESID 37 (E): CA 61.507 61.507 59.987 1.520 RESID 37 (E): CB 27.735 27.735 28.221 -0.486 RESID 37 (E): H 9.964 9.964 8.234 1.730 RESID 38 (T): N 111.283 111.283 113.441 -2.158 RESID 38 (T): HA 3.867 3.867 4.012 -0.145 RESID 38 (T): C 175.061 175.061 175.961 -0.900 RESID 38 (T): CA 65.735 65.735 66.522 -0.787 RESID 38 (T): CB 67.623 67.623 68.249 -0.626 RESID 38 (T): H 6.425 6.425 7.638 -1.213 RESID 39 (D): N 124.325 124.325 123.413 0.912 RESID 39 (D): HA 4.513 4.513 4.297 0.216 RESID 39 (D): C 179.225 179.225 178.197 1.028 RESID 39 (D): CA 57.098 57.098 57.407 -0.309 RESID 39 (D): CB 41.883 41.883 40.795 1.088 RESID 39 (D): H 7.997 7.997 7.453 0.544 RESID 40 (L): N 118.757 118.757 118.850 -0.093 RESID 40 (L): HA 4.011 4.011 4.069 -0.058 RESID 40 (L): C 180.528 180.528 179.634 0.894 RESID 40 (L): CA 58.092 58.092 57.367 0.725 RESID 40 (L): CB 41.798 41.798 41.703 0.095 RESID 40 (L): H 8.623 8.623 7.884 0.739 RESID 41 (L): N 119.923 119.923 120.494 -0.571 RESID 41 (L): HA 4.393 4.393 4.176 0.217 RESID 41 (L): C 177.631 177.631 178.542 -0.911 RESID 41 (L): CA 58.357 58.357 58.081 0.276 RESID 41 (L): CB 43.339 43.339 41.992 1.347 RESID 41 (L): H 7.382 7.382 7.311 0.071 RESID 42 (L): N 115.623 115.623 117.805 -2.182 RESID 42 (L): HA 4.273 4.273 4.106 0.167 RESID 42 (L): C 179.489 179.489 179.481 0.008 RESID 42 (L): CA 57.569 57.569 57.888 -0.319 RESID 42 (L): CB 40.484 40.484 41.544 -1.060 RESID 42 (L): H 8.963 8.963 8.409 0.554 RESID 43 (S): N 115.349 115.349 115.887 -0.538 RESID 43 (S): HA 4.039 4.039 4.270 -0.231 RESID 43 (S): C 178.200 178.200 177.093 1.107 RESID 43 (S): CA 62.665 62.665 61.951 0.714 RESID 43 (S): CB 62.476 62.476 62.545 -0.069 RESID 43 (S): H 8.535 8.535 8.625 -0.090 RESID 44 (G): N 110.034 110.034 109.879 0.155 RESID 44 (G): C 175.624 175.624 175.618 0.006 RESID 44 (G): CA 47.144 47.144 46.852 0.291 RESID 44 (G): H 7.812 7.812 7.681 0.131 RESID 45 (F): N 125.487 125.487 122.701 2.786 RESID 45 (F): HA 2.938 2.938 2.892 0.046 RESID 45 (F): C 177.482 177.482 176.462 1.020 RESID 45 (F): CA 61.245 61.245 60.353 0.892 RESID 45 (F): CB 39.919 39.919 38.648 1.271 RESID 45 (F): H 8.542 8.542 7.906 0.636 RESID 46 (A): N 121.034 121.034 121.097 -0.063 RESID 46 (A): HA 3.732 3.732 3.544 0.188 RESID 46 (A): C 179.916 179.916 178.836 1.080 RESID 46 (A): CA 54.708 54.708 54.785 -0.076 RESID 46 (A): CB 18.097 18.097 18.115 -0.018 RESID 46 (A): H 9.262 9.262 8.162 1.100 RESID 47 (A): N 117.642 117.642 120.107 -2.465 RESID 47 (A): HA 3.971 3.971 4.046 -0.075 RESID 47 (A): C 178.250 178.250 178.804 -0.554 RESID 47 (A): CA 54.383 54.383 54.560 -0.177 RESID 47 (A): CB 18.201 18.201 18.401 -0.200 RESID 47 (A): H 7.481 7.481 7.614 -0.133 RESID 48 (K): N 115.388 115.388 117.262 -1.874 RESID 48 (K): HA 4.100 4.100 4.192 -0.092 RESID 48 (K): C 177.845 177.845 178.825 -0.980 RESID 48 (K): CA 57.760 57.760 58.478 -0.718 RESID 48 (K): CB 33.786 33.786 33.351 0.435 RESID 48 (K): H 7.056 7.056 7.509 -0.453 RESID 49 (Y): N 112.714 112.714 117.399 -4.685 RESID 49 (Y): HA 4.296 4.296 4.126 0.170 RESID 49 (Y): C 178.272 178.272 177.776 0.496 RESID 49 (Y): CA 60.123 60.123 59.754 0.369 RESID 49 (Y): CB 40.260 40.260 37.968 2.292 RESID 49 (Y): H 7.941 7.941 7.914 0.027 RESID 50 (L): N 120.890 120.890 118.588 2.302 RESID 50 (L): HA 3.975 3.975 3.797 0.178 RESID 50 (L): C 180.108 180.108 177.941 2.167 RESID 50 (L): CA 59.709 59.709 57.569 2.140 RESID 50 (L): CB 40.837 40.837 40.880 -0.043 RESID 50 (L): H 7.945 7.945 7.636 0.309 RESID 51 (K): N 115.335 115.335 117.445 -2.110 RESID 51 (K): HA 3.858 3.858 3.906 -0.048 RESID 51 (K): C 176.051 176.051 177.849 -1.798 RESID 51 (K): CA 58.805 58.805 59.136 -0.331 RESID 51 (K): CB 31.507 31.507 32.341 -0.834 RESID 51 (K): H 8.463 8.463 7.477 0.986 RESID 52 (K): N 115.175 115.175 115.014 0.161 RESID 52 (K): HA 4.410 4.410 4.156 0.254 RESID 52 (K): C 176.777 176.777 177.271 -0.494 RESID 52 (K): CA 55.085 55.085 56.491 -1.406 RESID 52 (K): CB 33.116 33.116 32.388 0.729 RESID 52 (K): H 7.232 7.232 7.427 -0.195 RESID 53 (M): N 120.127 120.127 120.683 -0.556 RESID 53 (M): HA 4.485 4.485 4.440 0.045 RESID 53 (M): C 176.179 176.179 174.915 1.264 RESID 53 (M): CA 57.091 57.091 55.736 1.355 RESID 53 (M): CB 34.125 34.125 33.644 0.481 RESID 53 (M): H 7.175 7.175 7.468 -0.293 RESID 54 (N): N 120.819 120.819 121.044 -0.225 RESID 54 (N): HA 4.765 4.765 4.790 -0.025 RESID 54 (N): C 175.154 175.154 176.334 -1.180 RESID 54 (N): CA 50.941 50.941 52.539 -1.598 RESID 54 (N): CB 38.535 38.535 41.045 -2.510 RESID 54 (N): H 9.045 9.045 8.644 0.401 RESID 55 (E): N 116.971 116.971 120.289 -3.318 RESID 55 (E): HA 3.824 3.824 3.951 -0.127 RESID 55 (E): C 178.122 178.122 178.508 -0.386 RESID 55 (E): CA 61.252 61.252 60.738 0.514 RESID 55 (E): CB 29.669 29.669 29.420 0.249 RESID 55 (E): H 8.891 8.891 8.902 -0.011 RESID 56 (E): N 119.652 119.652 117.182 2.470 RESID 56 (E): HA 4.137 4.137 4.278 -0.141 RESID 56 (E): C 179.937 179.937 179.258 0.679 RESID 56 (E): CA 59.816 59.816 59.076 0.740 RESID 56 (E): CB 29.082 29.082 29.376 -0.294 RESID 56 (E): H 8.366 8.366 8.612 -0.246 RESID 57 (E): N 122.119 122.119 119.947 2.172 RESID 57 (E): HA 4.265 4.265 4.105 0.160 RESID 57 (E): C 179.332 179.332 179.180 0.152 RESID 57 (E): CA 59.159 59.159 58.956 0.203 RESID 57 (E): CB 29.300 29.300 29.526 -0.226 RESID 57 (E): H 8.491 8.491 7.647 0.844 RESID 58 (L): N 119.424 119.424 118.051 1.373 RESID 58 (L): HA 4.136 4.136 4.105 0.031 RESID 58 (L): C 179.218 179.218 179.114 0.104 RESID 58 (L): CA 57.685 57.685 58.017 -0.332 RESID 58 (L): CB 41.850 41.850 41.667 0.183 RESID 58 (L): H 8.693 8.693 8.005 0.688 RESID 59 (E): N 118.813 118.813 118.259 0.554 RESID 59 (E): HA 4.300 4.300 4.040 0.260 RESID 59 (E): C 179.361 179.361 179.040 0.321 RESID 59 (E): CA 59.039 59.039 59.623 -0.584 RESID 59 (E): CB 29.105 29.105 29.098 0.007 RESID 59 (E): H 8.009 8.009 7.972 0.037 RESID 60 (E): N 121.472 121.472 120.398 1.074 RESID 60 (E): HA 4.256 4.256 4.185 0.071 RESID 60 (E): C 178.451 178.451 178.704 -0.253 RESID 60 (E): CA 59.649 59.649 59.016 0.633 RESID 60 (E): CB 29.764 29.764 29.662 0.102 RESID 60 (E): H 7.867 7.867 7.881 -0.014 RESID 61 (Y): N 121.955 121.955 119.898 2.057 RESID 61 (Y): HA 4.134 4.134 4.308 -0.174 RESID 61 (Y): C 176.278 176.278 177.550 -1.272 RESID 61 (Y): CA 62.171 62.171 60.846 1.325 RESID 61 (Y): CB 38.190 38.190 38.660 -0.470 RESID 61 (Y): H 8.675 8.675 7.777 0.898 RESID 62 (D): N 118.314 118.314 118.621 -0.307 RESID 62 (D): HA 4.263 4.263 4.248 0.015 RESID 62 (D): C 178.464 178.464 178.520 -0.056 RESID 62 (D): CA 56.745 56.745 57.101 -0.356 RESID 62 (D): CB 41.545 41.545 40.707 0.838 RESID 62 (D): H 8.481 8.481 8.040 0.441 RESID 63 (S): N 111.380 111.380 115.093 -3.713 RESID 63 (S): HA 4.361 4.361 4.272 0.089 RESID 63 (S): C 178.763 178.763 176.710 2.053 RESID 63 (S): CA 61.824 61.824 61.178 0.646 RESID 63 (S): CB 62.830 62.830 63.469 -0.639 RESID 63 (S): H 7.779 7.779 7.729 0.050 RESID 64 (L): N 127.444 127.444 123.652 3.792 RESID 64 (L): HA 4.056 4.056 4.153 -0.097 RESID 64 (L): C 177.688 177.688 177.600 0.088 RESID 64 (L): CA 58.051 58.051 57.317 0.734 RESID 64 (L): CB 40.175 40.175 41.780 -1.605 RESID 64 (L): H 8.616 8.616 7.419 1.197 RESID 65 (L): N 114.503 114.503 117.671 -3.168 RESID 65 (L): HA 3.768 3.768 3.876 -0.108 RESID 65 (L): C 178.506 178.506 177.981 0.525 RESID 65 (L): CA 56.365 56.365 57.050 -0.685 RESID 65 (L): CB 40.463 40.463 40.669 -0.206 RESID 65 (L): H 7.700 7.700 7.555 0.145 RESID 66 (N): N 116.208 116.208 116.468 -0.260 RESID 66 (N): HA 4.739 4.739 4.690 0.049 RESID 66 (N): C 176.008 176.008 175.512 0.496 RESID 66 (N): CA 53.886 53.886 54.059 -0.173 RESID 66 (N): CB 39.259 39.259 38.912 0.347 RESID 66 (N): H 7.533 7.533 7.737 -0.204 RESID 67 (E): N 120.300 120.300 120.725 -0.425 RESID 67 (E): HA 4.489 4.489 4.569 -0.080 RESID 67 (E): C 175.410 175.410 175.716 -0.306 RESID 67 (E): CA 54.966 54.966 55.205 -0.239 RESID 67 (E): CB 28.420 28.420 30.961 -2.541 RESID 67 (E): H 7.948 7.948 7.594 0.354 RESID 68 (L): N 120.037 120.037 121.894 -1.857 RESID 68 (L): HA 4.130 4.130 4.330 -0.200 RESID 68 (L): C 178.720 178.720 177.952 0.768 RESID 68 (L): CA 54.706 54.706 54.277 0.429 RESID 68 (L): CB 41.508 41.508 42.338 -0.830 RESID 68 (L): H 9.451 9.451 8.403 1.048 RESID 69 (D): N 120.774 120.774 123.925 -3.151 RESID 69 (D): HA 4.177 4.177 4.089 0.088 RESID 69 (D): C 179.446 179.446 177.814 1.632 RESID 69 (D): CA 58.637 58.637 57.104 1.533 RESID 69 (D): CB 40.854 40.854 40.043 0.811 RESID 69 (D): H 8.445 8.445 8.711 -0.266 RESID 70 (W): N 117.865 117.865 120.200 -2.335 RESID 70 (W): HA 4.118 4.118 4.081 0.037 RESID 70 (W): C 176.983 176.983 178.364 -1.381 RESID 70 (W): CA 60.103 60.103 60.140 -0.037 RESID 70 (W): CB 28.391 28.391 29.170 -0.779 RESID 70 (W): H 8.809 8.809 7.869 0.940 RESID 71 (D): N 116.993 116.993 119.153 -2.160 RESID 71 (D): HA 3.862 3.862 3.957 -0.095 RESID 71 (D): C 175.218 175.218 177.728 -2.510 RESID 71 (D): CA 57.453 57.453 57.933 -0.480 RESID 71 (D): CB 38.723 38.723 39.824 -1.101 RESID 71 (D): H 6.134 6.134 7.533 -1.399 RESID 72 (I): N 115.361 115.361 119.847 -4.486 RESID 72 (I): HA 2.872 2.872 3.337 -0.465 RESID 72 (I): C 177.097 177.097 177.607 -0.510 RESID 72 (I): CA 66.119 66.119 64.818 1.301 RESID 72 (I): CB 38.279 38.279 37.617 0.662 RESID 72 (I): H 7.302 7.302 7.572 -0.270 RESID 73 (Y): N 116.121 116.121 120.832 -4.711 RESID 73 (Y): HA 3.741 3.741 3.890 -0.149 RESID 73 (Y): C 178.827 178.827 177.253 1.574 RESID 73 (Y): CA 62.150 62.150 62.028 0.122 RESID 73 (Y): CB 38.172 38.172 38.355 -0.183 RESID 73 (Y): H 7.327 7.327 7.598 -0.271 RESID 74 (Y): N 121.029 121.029 117.406 3.623 RESID 74 (Y): HA 4.276 4.276 4.277 -0.001 RESID 74 (Y): C 178.165 178.165 177.765 0.400 RESID 74 (Y): CA 59.277 59.277 59.723 -0.446 RESID 74 (Y): CB 35.784 35.784 37.573 -1.789 RESID 74 (Y): H 8.922 8.922 7.676 1.246 RESID 75 (W): N 121.118 121.118 118.950 2.168 RESID 75 (W): HA 4.755 4.755 4.243 0.512 RESID 75 (W): C 180.599 180.599 177.596 3.003 RESID 75 (W): CA 57.770 57.770 58.286 -0.516 RESID 75 (W): CB 28.411 28.411 28.045 0.366 RESID 75 (W): H 9.201 9.201 7.690 1.511 RESID 76 (A): N 122.129 122.129 120.844 1.285 RESID 76 (A): HA 3.956 3.956 4.223 -0.267 RESID 76 (A): C 177.546 177.546 178.088 -0.542 RESID 76 (A): CA 55.200 55.200 53.179 2.021 RESID 76 (A): CB 19.225 19.225 19.051 0.174 RESID 76 (A): H 8.761 8.761 7.519 1.242 RESID 77 (T): N 102.584 102.584 112.971 -10.387 RESID 77 (T): HA 4.192 4.192 4.085 0.107 RESID 77 (T): C 173.425 173.425 174.403 -0.978 RESID 77 (T): CA 60.767 60.767 61.295 -0.528 RESID 77 (T): CB 69.573 69.573 68.376 1.197 RESID 77 (T): H 7.411 7.411 7.479 -0.068 RESID 78 (K): N 116.069 116.069 128.472 -12.403 RESID 78 (K): HA 2.830 2.830 3.985 -1.155 RESID 78 (K): C 174.514 174.514 175.698 -1.184 RESID 78 (K): CA 57.242 57.242 57.047 0.195 RESID 78 (K): CB 28.333 28.333 31.049 -2.716 RESID 78 (K): H 7.420 7.420 8.672 -1.252 RESID 79 (N): N 120.318 120.318 119.810 0.508 RESID 79 (N): HA 4.797 4.797 4.884 -0.087 RESID 79 (N): C 175.581 175.581 175.703 -0.122 RESID 79 (N): CA 50.595 50.595 53.753 -3.158 RESID 79 (N): CB 36.999 36.999 39.870 -2.871 RESID 79 (N): H 8.828 8.828 8.091 0.737 RESID 80 (F): N 120.545 120.545 114.939 5.606 RESID 80 (F): HA 4.869 4.869 4.438 0.431 RESID 80 (F): C 177.311 177.311 175.888 1.423 RESID 80 (F): CA 56.745 56.745 58.731 -1.986 RESID 80 (F): CB 38.211 38.211 36.770 1.441 RESID 80 (F): H 7.581 7.581 7.494 0.087 RESID 81 (K): N 118.568 118.568 117.090 1.478 RESID 81 (K): HA 4.061 4.061 4.194 -0.133 RESID 81 (K): C 177.845 177.845 176.016 1.829 RESID 81 (K): CA 58.508 58.508 57.596 0.912 RESID 81 (K): CB 32.091 32.091 31.959 0.132 RESID 81 (K): H 7.999 7.999 8.118 -0.119 RESID 82 (T): N 111.828 111.828 109.350 2.478 RESID 82 (T): HA 4.098 4.098 4.268 -0.170 RESID 82 (T): C 174.556 174.556 173.443 1.113 RESID 82 (T): CA 63.796 63.796 62.443 1.353 RESID 82 (T): CB 68.509 68.509 68.754 -0.245 RESID 82 (T): H 7.419 7.419 7.606 -0.187 RESID 83 (S): N 115.546 115.546 119.667 -4.121 RESID 83 (S): HA 5.000 5.000 5.001 -0.001 RESID 83 (S): C 170.371 170.371 172.623 -2.252 RESID 83 (S): CA 54.673 54.673 56.488 -1.815 RESID 83 (S): CB 63.763 63.763 64.310 -0.547 RESID 83 (S): H 7.312 7.312 7.953 -0.641 RESID 84 (P): HA 4.555 4.555 4.779 -0.224 RESID 84 (P): C 176.855 176.855 176.250 0.605 RESID 84 (P): CA 62.540 62.540 62.659 -0.119 RESID 84 (P): CB 32.083 32.083 32.627 -0.544 RESID 85 (L): N 125.147 125.147 122.401 2.746 RESID 85 (L): HA 3.813 3.813 4.471 -0.658 RESID 85 (L): C 175.168 175.168 175.280 -0.112 RESID 85 (L): CA 52.337 52.337 52.080 0.258 RESID 85 (L): CB 42.360 42.360 41.540 0.820 RESID 85 (L): H 8.171 8.171 8.353 -0.182 RESID 86 (P): HA 4.508 4.508 4.673 -0.165 RESID 86 (P): C 177.111 177.111 176.672 0.439 RESID 86 (P): CA 62.261 62.261 61.995 0.266 RESID 86 (P): CB 32.775 32.775 32.931 -0.156 RESID 87 (D): N 123.224 123.224 121.309 1.915 RESID 87 (D): HA 4.155 4.155 4.206 -0.051 RESID 87 (D): C 178.392 178.392 177.757 0.635 RESID 87 (D): CA 57.499 57.499 57.539 -0.040 RESID 87 (D): CB 40.120 40.120 40.348 -0.228 RESID 87 (D): H 8.649 8.649 8.553 0.096 RESID 88 (K): N 115.960 115.960 117.456 -1.496 RESID 88 (K): HA 3.831 3.831 3.825 0.006 RESID 88 (K): C 176.585 176.585 177.182 -0.597 RESID 88 (K): CA 58.259 58.259 58.527 -0.268 RESID 88 (K): CB 31.734 31.734 31.381 0.353 RESID 88 (K): H 8.344 8.344 8.430 -0.086 RESID 89 (W): N 116.821 116.821 118.193 -1.372 RESID 89 (W): HA 4.814 4.814 4.773 0.041 RESID 89 (W): C 176.329 176.329 178.640 -2.311 RESID 89 (W): CA 56.147 56.147 56.761 -0.614 RESID 89 (W): CB 31.502 31.502 30.466 1.036 RESID 89 (W): H 7.145 7.145 7.323 -0.178 RESID 90 (A): N 122.680 122.680 124.455 -1.775 RESID 90 (A): HA 3.866 3.866 4.010 -0.144 RESID 90 (A): C 177.965 177.965 177.832 0.133 RESID 90 (A): CA 54.711 54.711 54.919 -0.208 RESID 90 (A): CB 18.379 18.379 18.495 -0.116 RESID 90 (A): H 7.456 7.456 7.796 -0.340 RESID 91 (N): N 114.054 114.054 113.401 0.653 RESID 91 (N): HA 4.815 4.815 4.837 -0.022 RESID 91 (N): C 174.727 174.727 174.479 0.248 RESID 91 (N): CA 52.389 52.389 52.579 -0.190 RESID 91 (N): CB 38.707 38.707 38.934 -0.227 RESID 91 (N): H 8.318 8.318 7.818 0.500 RESID 92 (S): N 113.359 113.359 117.574 -4.215 RESID 92 (S): HA 4.649 4.649 4.603 0.046 RESID 92 (S): C 177.033 177.033 174.408 2.625 RESID 92 (S): CA 57.599 57.599 58.230 -0.631 RESID 92 (S): CB 64.454 64.454 64.474 -0.020 RESID 92 (S): H 7.255 7.255 7.424 -0.169 RESID 93 (K): N 133.672 133.672 128.087 5.585 RESID 93 (K): HA 4.130 4.130 4.190 -0.060 RESID 93 (K): C 178.763 178.763 177.945 0.818 RESID 93 (K): CA 59.129 59.129 58.133 0.996 RESID 93 (K): CB 32.083 32.083 32.103 -0.020 RESID 93 (K): H 9.608 9.608 9.189 0.419 RESID 94 (L): N 122.086 122.086 121.206 0.880 RESID 94 (L): HA 4.351 4.351 4.209 0.142 RESID 94 (L): C 178.663 178.663 178.220 0.443 RESID 94 (L): CA 57.236 57.236 58.583 -1.347 RESID 94 (L): CB 41.161 41.161 41.902 -0.741 RESID 94 (L): H 8.000 8.000 7.941 0.059 RESID 95 (L): N 118.720 118.720 118.250 0.470 RESID 95 (L): HA 3.925 3.925 3.912 0.013 RESID 95 (L): C 178.530 178.530 178.280 0.250 RESID 95 (L): CA 57.381 57.381 57.984 -0.604 RESID 95 (L): CB 40.924 40.924 41.681 -0.757 RESID 95 (L): H 7.997 7.997 7.782 0.215 RESID 96 (K): N 117.880 117.880 118.273 -0.393 RESID 96 (K): HA 4.256 4.256 4.304 -0.048 RESID 96 (K): C 179.147 179.147 179.431 -0.284 RESID 96 (K): CA 59.462 59.462 59.343 0.119 RESID 96 (K): CB 31.920 31.920 32.081 -0.161 RESID 96 (K): H 7.341 7.341 7.618 -0.277 RESID 97 (Q): N 119.660 119.660 118.229 1.431 RESID 97 (Q): HA 4.194 4.194 4.505 -0.311 RESID 97 (Q): C 179.040 179.040 178.497 0.543 RESID 97 (Q): CA 59.082 59.082 58.555 0.527 RESID 97 (Q): CB 29.047 29.047 28.727 0.320 RESID 97 (Q): H 8.007 8.007 8.308 -0.301 RESID 98 (L): N 122.983 122.983 121.230 1.753 RESID 98 (L): HA 3.851 3.851 3.536 0.315 RESID 98 (L): C 178.841 178.841 178.562 0.279 RESID 98 (L): CA 58.081 58.081 56.928 1.153 RESID 98 (L): CB 41.896 41.896 41.297 0.599 RESID 98 (L): H 8.425 8.425 7.744 0.681 RESID 99 (Q): N 119.099 119.099 118.249 0.850 RESID 99 (Q): HA 4.640 4.640 4.077 0.563 RESID 99 (Q): C 179.660 179.660 178.485 1.175 RESID 99 (Q): CA 57.816 57.816 59.123 -1.307 RESID 99 (Q): CB 27.417 27.417 28.804 -1.387 RESID 99 (Q): H 8.594 8.594 8.312 0.282 RESID 100 (E): N 120.803 120.803 119.277 1.526 RESID 100 (E): HA 4.111 4.111 4.096 0.015 RESID 100 (E): C 178.870 178.870 178.812 0.058 RESID 100 (E): CA 59.449 59.449 58.837 0.613 RESID 100 (E): CB 29.380 29.380 29.364 0.016 RESID 100 (E): H 8.353 8.353 7.998 0.355 RESID 101 (F): N 120.752 120.752 122.202 -1.450 RESID 101 (F): HA 4.473 4.473 4.380 0.093 RESID 101 (F): C 177.289 177.289 177.158 0.131 RESID 101 (F): CA 61.117 61.117 59.974 1.143 RESID 101 (F): CB 39.703 39.703 39.379 0.324 RESID 101 (F): H 8.544 8.544 8.087 0.457 RESID 102 (S): N 112.889 112.889 113.898 -1.009 RESID 102 (S): HA 3.821 3.821 3.896 -0.075 RESID 102 (S): C 176.414 176.414 176.392 0.022 RESID 102 (S): CA 61.123 61.123 61.966 -0.843 RESID 102 (S): CB 63.193 63.193 62.624 0.569 RESID 102 (S): H 8.314 8.314 8.066 0.248 RESID 103 (E): N 118.066 118.066 119.438 -1.372 RESID 103 (E): HA 4.114 4.114 4.093 0.021 RESID 103 (E): C 177.375 177.375 178.221 -0.846 RESID 103 (E): CA 57.801 57.801 58.694 -0.893 RESID 103 (E): CB 30.026 30.026 29.416 0.610 RESID 103 (E): H 7.809 7.809 7.516 0.293 RESID 104 (N): N 117.241 117.241 117.044 0.197 RESID 104 (N): HA 4.647 4.647 4.722 -0.075 RESID 104 (N): C 175.752 175.752 177.530 -1.778 RESID 104 (N): CA 53.739 53.739 53.883 -0.144 RESID 104 (N): CB 38.622 38.622 38.595 0.027 RESID 104 (N): H 7.917 7.917 7.632 0.285 RESID 105 (K): N 121.903 121.903 119.098 2.805 RESID 105 (K): HA 4.068 4.068 4.161 -0.093 RESID 105 (K): C 177.311 177.311 177.367 -0.056 RESID 105 (K): CA 57.374 57.374 58.241 -0.867 RESID 105 (K): CB 32.037 32.037 31.291 0.746 RESID 105 (K): H 8.093 8.093 7.892 0.201 RESID 106 (E): N 119.595 119.595 115.969 3.626 RESID 106 (E): HA 4.269 4.269 4.401 -0.132 RESID 106 (E): C 176.585 176.585 176.553 0.032 RESID 106 (E): CA 56.691 56.691 56.601 0.090 RESID 106 (E): CB 29.700 29.700 29.950 -0.250 RESID 106 (E): H 8.200 8.200 7.954 0.246 RESID 107 (K): N 120.538 120.538 118.043 2.495 RESID 107 (K): HA 4.267 4.267 4.376 -0.109 RESID 107 (K): C 176.435 176.435 176.660 -0.225 RESID 107 (K): CA 56.452 56.452 56.415 0.037 RESID 107 (K): CB 33.110 33.110 33.209 -0.098 RESID 107 (K): H 7.838 7.838 7.494 0.344 RESID 108 (E): N 122.869 122.869 120.148 2.721 RESID 108 (E): HA 4.317 4.317 4.497 -0.180 RESID 108 (E): C 175.403 175.403 175.997 -0.594 RESID 108 (E): CA 56.565 56.565 55.566 0.999 RESID 108 (E): CB 30.057 30.057 30.922 -0.865 RESID 108 (E): H 8.313 8.313 7.904 0.409 N HA C CA CB H RESID 11 (M): -0.540 -0.350 -0.634 0.376 -0.985 -0.329 RESID 12 (I): -3.145 -0.110 0.454 -0.701 2.681 -0.588 RESID 13 (K): -0.232 -0.237 0.294 0.417 -0.832 0.509 RESID 14 (R): -4.458 0.086 0.415 -0.359 1.594 -0.305 RESID 15 (T): -6.807 0.009 0.074 -0.917 1.879 0.187 RESID 16 (N): -1.355 0.259 1.050 -1.300 -0.168 0.472 RESID 17 (E): 1.935 -0.075 -0.487 0.461 1.382 -0.277 RESID 18 (P): ----- 0.089 0.517 0.398 -0.146 ----- RESID 19 (L): -0.785 -0.105 0.363 0.628 0.354 0.190 RESID 20 (D): -3.309 -0.145 0.687 -0.113 -0.775 0.157 RESID 21 (K): 1.088 0.055 -0.180 -0.713 -0.475 -0.916 RESID 22 (K): 3.293 -0.026 -0.068 0.169 0.305 0.283 RESID 23 (R): -2.425 -0.269 -0.935 1.014 0.101 0.587 RESID 24 (A): -1.756 -0.044 0.851 0.095 -0.233 -0.613 RESID 25 (R): 1.157 0.033 -0.552 0.473 -0.590 0.662 RESID 26 (L): -1.356 0.049 1.324 -0.316 -0.481 0.183 RESID 27 (I): 5.415 -0.277 -1.605 1.109 0.068 0.320 RESID 28 (Y): -0.468 0.167 1.569 -0.582 -0.622 -0.073 RESID 29 (Q): -0.783 0.045 0.459 0.117 0.637 0.654 RESID 30 (S): 0.321 -0.198 -4.697 0.435 -0.624 -0.270 RESID 31 (R): -6.026 0.367 0.070 -2.071 0.348 -0.621 RESID 32 (K): -1.156 0.264 1.421 -1.350 -0.962 -0.351 RESID 33 (R): -2.673 0.087 1.338 -1.980 -5.533 0.637 RESID 34 (G): -2.132 ----- ----- -0.161 ----- 0.252 RESID 35 (I): ----- 0.232 -0.559 -1.770 -0.085 -0.355 RESID 36 (L): 3.280 -0.091 0.091 0.630 0.600 -0.074 RESID 37 (E): 0.933 -0.323 0.812 1.520 -0.486 1.730 RESID 38 (T): -2.158 -0.145 -0.900 -0.787 -0.626 -1.213 RESID 39 (D): 0.912 0.216 1.028 -0.309 1.088 0.544 RESID 40 (L): -0.093 -0.058 0.894 0.725 0.095 0.739 RESID 41 (L): -0.571 0.217 -0.911 0.276 1.347 0.071 RESID 42 (L): -2.182 0.167 0.008 -0.319 -1.060 0.554 RESID 43 (S): -0.538 -0.231 1.107 0.714 -0.069 -0.090 RESID 44 (G): 0.155 ----- 0.006 0.291 ----- 0.131 RESID 45 (F): 2.786 0.046 1.020 0.892 1.271 0.636 RESID 46 (A): -0.063 0.188 1.080 -0.076 -0.018 1.100 RESID 47 (A): -2.465 -0.075 -0.554 -0.177 -0.200 -0.133 RESID 48 (K): -1.874 -0.092 -0.980 -0.718 0.435 -0.453 RESID 49 (Y): -4.685 0.170 0.496 0.369 2.292 0.027 RESID 50 (L): 2.302 0.178 2.167 2.140 -0.043 0.309 RESID 51 (K): -2.110 -0.048 -1.798 -0.331 -0.834 0.986 RESID 52 (K): 0.161 0.254 -0.494 -1.406 0.729 -0.195 RESID 53 (M): -0.556 0.045 1.264 1.355 0.481 -0.293 RESID 54 (N): -0.225 -0.025 -1.180 -1.598 -2.510 0.401 RESID 55 (E): -3.318 -0.127 -0.386 0.514 0.249 -0.011 RESID 56 (E): 2.470 -0.141 0.679 0.740 -0.294 -0.246 RESID 57 (E): 2.172 0.160 0.152 0.203 -0.226 0.844 RESID 58 (L): 1.373 0.031 0.104 -0.332 0.183 0.688 RESID 59 (E): 0.554 0.260 0.321 -0.584 0.007 0.037 RESID 60 (E): 1.074 0.071 -0.253 0.633 0.102 -0.014 RESID 61 (Y): 2.057 -0.174 -1.272 1.325 -0.470 0.898 RESID 62 (D): -0.307 0.015 -0.056 -0.356 0.838 0.441 RESID 63 (S): -3.713 0.089 2.053 0.646 -0.639 0.050 RESID 64 (L): 3.792 -0.097 0.088 0.734 -1.605 1.197 RESID 65 (L): -3.168 -0.108 0.525 -0.685 -0.206 0.145 RESID 66 (N): -0.260 0.049 0.496 -0.173 0.347 -0.204 RESID 67 (E): -0.425 -0.080 -0.306 -0.239 -2.541 0.354 RESID 68 (L): -1.857 -0.200 0.768 0.429 -0.830 1.048 RESID 69 (D): -3.151 0.088 1.632 1.533 0.811 -0.266 RESID 70 (W): -2.335 0.037 -1.381 -0.037 -0.779 0.940 RESID 71 (D): -2.160 -0.095 -2.510 -0.480 -1.101 -1.399 RESID 72 (I): -4.486 -0.465 -0.510 1.301 0.662 -0.270 RESID 73 (Y): -4.711 -0.149 1.574 0.122 -0.183 -0.271 RESID 74 (Y): 3.623 -0.001 0.400 -0.446 -1.789 1.246 RESID 75 (W): 2.168 0.512 3.003 -0.516 0.366 1.511 RESID 76 (A): 1.285 -0.267 -0.542 2.021 0.174 1.242 RESID 77 (T): -10.387 0.107 -0.978 -0.528 1.197 -0.068 RESID 78 (K): -12.403 -1.155 -1.184 0.195 -2.716 -1.252 RESID 79 (N): 0.508 -0.087 -0.122 -3.158 -2.871 0.737 RESID 80 (F): 5.606 0.431 1.423 -1.986 1.441 0.087 RESID 81 (K): 1.478 -0.133 1.829 0.912 0.132 -0.119 RESID 82 (T): 2.478 -0.170 1.113 1.353 -0.245 -0.187 RESID 83 (S): -4.121 -0.001 -2.252 -1.815 -0.547 -0.641 RESID 84 (P): ----- -0.224 0.605 -0.119 -0.544 ----- RESID 85 (L): 2.746 -0.658 -0.112 0.258 0.820 -0.182 RESID 86 (P): ----- -0.165 0.439 0.266 -0.156 ----- RESID 87 (D): 1.915 -0.051 0.635 -0.040 -0.228 0.096 RESID 88 (K): -1.496 0.006 -0.597 -0.268 0.353 -0.086 RESID 89 (W): -1.372 0.041 -2.311 -0.614 1.036 -0.178 RESID 90 (A): -1.775 -0.144 0.133 -0.208 -0.116 -0.340 RESID 91 (N): 0.653 -0.022 0.248 -0.190 -0.227 0.500 RESID 92 (S): -4.215 0.046 2.625 -0.631 -0.020 -0.169 RESID 93 (K): 5.585 -0.060 0.818 0.996 -0.020 0.419 RESID 94 (L): 0.880 0.142 0.443 -1.347 -0.741 0.059 RESID 95 (L): 0.470 0.013 0.250 -0.604 -0.757 0.215 RESID 96 (K): -0.393 -0.048 -0.284 0.119 -0.161 -0.277 RESID 97 (Q): 1.431 -0.311 0.543 0.527 0.320 -0.301 RESID 98 (L): 1.753 0.315 0.279 1.153 0.599 0.681 RESID 99 (Q): 0.850 0.563 1.175 -1.307 -1.387 0.282 RESID 100 (E): 1.526 0.015 0.058 0.613 0.016 0.355 RESID 101 (F): -1.450 0.093 0.131 1.143 0.324 0.457 RESID 102 (S): -1.009 -0.075 0.022 -0.843 0.569 0.248 RESID 103 (E): -1.372 0.021 -0.846 -0.893 0.610 0.293 RESID 104 (N): 0.197 -0.075 -1.778 -0.144 0.027 0.285 RESID 105 (K): 2.805 -0.093 -0.056 -0.867 0.746 0.201 RESID 106 (E): 3.626 -0.132 0.032 0.090 -0.250 0.246 RESID 107 (K): 2.495 -0.109 -0.225 0.037 -0.098 0.344 RESID 108 (E): 2.721 -0.180 -0.594 0.999 -0.865 0.409 DATA CS_STAT_INFO N RMS: 3.021 ppm Count: 94 Average Difference: 0.455 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 101 Average Difference: 0.020 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 98 Average Difference: -0.117 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 99 Average Difference: 0.030 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 97 Average Difference: 0.125 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 95 Average Difference: -0.161 +/- 0.563 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.724 -0.082 RESID 10 (H): C 174.891 174.891 175.156 -0.265 RESID 10 (H): CA 56.030 56.030 55.748 0.282 RESID 10 (H): CB 30.113 30.113 29.842 0.271 RESID 11 (M): N 121.211 121.211 125.144 -3.933 RESID 11 (M): HA 4.417 4.417 4.476 -0.059 RESID 11 (M): C 175.709 175.709 175.713 -0.004 RESID 11 (M): CA 55.405 55.405 55.106 0.299 RESID 11 (M): CB 32.776 32.776 31.387 1.389 RESID 11 (M): H 8.179 8.179 8.859 -0.680 RESID 12 (I): N 122.511 122.511 125.635 -3.124 RESID 12 (I): HA 4.123 4.123 4.196 -0.073 RESID 12 (I): C 175.809 175.809 176.045 -0.236 RESID 12 (I): CA 60.802 60.802 61.240 -0.438 RESID 12 (I): CB 38.531 38.531 38.043 0.488 RESID 12 (I): H 8.088 8.088 7.956 0.132 RESID 13 (K): N 126.072 126.072 129.107 -3.035 RESID 13 (K): HA 4.328 4.328 4.569 -0.241 RESID 13 (K): C 176.108 176.108 176.175 -0.067 RESID 13 (K): CA 56.053 56.053 55.686 0.367 RESID 13 (K): CB 32.915 32.915 31.217 1.698 RESID 13 (K): H 8.381 8.381 8.694 -0.313 RESID 14 (R): N 123.714 123.714 123.288 0.426 RESID 14 (R): HA 4.444 4.444 4.347 0.097 RESID 14 (R): C 176.428 176.428 175.576 0.852 RESID 14 (R): CA 55.742 55.742 56.716 -0.974 RESID 14 (R): CB 30.781 30.781 30.852 -0.071 RESID 14 (R): H 8.484 8.484 8.559 -0.075 RESID 15 (T): N 115.338 115.338 115.951 -0.613 RESID 15 (T): HA 4.367 4.367 4.328 0.039 RESID 15 (T): C 174.172 174.172 174.928 -0.756 RESID 15 (T): CA 61.501 61.501 64.030 -2.529 RESID 15 (T): CB 69.868 69.868 68.617 1.251 RESID 15 (T): H 8.279 8.279 7.909 0.370 RESID 16 (N): N 120.727 120.727 120.465 0.262 RESID 16 (N): HA 4.678 4.678 4.332 0.346 RESID 16 (N): C 174.482 174.482 173.857 0.625 RESID 16 (N): CA 53.072 53.072 54.336 -1.264 RESID 16 (N): CB 38.381 38.381 37.791 0.590 RESID 16 (N): H 8.612 8.612 8.765 -0.153 RESID 17 (E): N 123.790 123.790 121.033 2.757 RESID 17 (E): HA 4.601 4.601 4.602 -0.001 RESID 17 (E): C 173.823 173.823 174.617 -0.794 RESID 17 (E): CA 53.965 53.965 53.643 0.322 RESID 17 (E): CB 31.763 31.763 30.753 1.010 RESID 17 (E): H 8.113 8.113 7.582 0.531 RESID 18 (P): HA 4.515 4.515 4.455 0.060 RESID 18 (P): C 177.709 177.709 177.269 0.440 RESID 18 (P): CA 62.765 62.765 62.420 0.345 RESID 18 (P): CB 32.481 32.481 32.523 -0.042 RESID 19 (L): N 123.760 123.760 124.118 -0.358 RESID 19 (L): HA 4.006 4.006 3.963 0.043 RESID 19 (L): C 178.307 178.307 178.571 -0.264 RESID 19 (L): CA 58.463 58.463 57.795 0.668 RESID 19 (L): CB 41.798 41.798 41.792 0.006 RESID 19 (L): H 8.720 8.720 8.704 0.016 RESID 20 (D): N 115.650 115.650 118.243 -2.593 RESID 20 (D): HA 4.361 4.361 4.317 0.044 RESID 20 (D): C 179.531 179.531 178.205 1.326 RESID 20 (D): CA 57.087 57.087 57.925 -0.838 RESID 20 (D): CB 39.321 39.321 40.774 -1.453 RESID 20 (D): H 8.829 8.829 8.834 -0.005 RESID 21 (K): N 121.462 121.462 118.760 2.702 RESID 21 (K): HA 4.132 4.132 4.075 0.057 RESID 21 (K): C 178.421 178.421 178.642 -0.221 RESID 21 (K): CA 58.283 58.283 58.831 -0.548 RESID 21 (K): CB 31.980 31.980 32.410 -0.430 RESID 21 (K): H 7.352 7.352 7.503 -0.151 RESID 22 (K): N 123.296 123.296 120.676 2.620 RESID 22 (K): HA 3.990 3.990 4.006 -0.016 RESID 22 (K): C 178.179 178.179 178.308 -0.129 RESID 22 (K): CA 59.854 59.854 59.618 0.236 RESID 22 (K): CB 32.787 32.787 32.366 0.421 RESID 22 (K): H 8.407 8.407 8.195 0.212 RESID 23 (R): N 116.950 116.950 118.947 -1.997 RESID 23 (R): HA 3.734 3.734 3.950 -0.216 RESID 23 (R): C 177.460 177.460 178.052 -0.592 RESID 23 (R): CA 60.505 60.505 59.536 0.969 RESID 23 (R): CB 30.267 30.267 30.136 0.131 RESID 23 (R): H 8.594 8.594 8.066 0.528 RESID 24 (A): N 118.391 118.391 121.109 -2.718 RESID 24 (A): HA 4.044 4.044 4.112 -0.068 RESID 24 (A): C 180.514 180.514 179.517 0.997 RESID 24 (A): CA 55.069 55.069 55.019 0.050 RESID 24 (A): CB 17.934 17.934 18.138 -0.204 RESID 24 (A): H 7.505 7.505 7.764 -0.259 RESID 25 (R): N 120.413 120.413 119.334 1.079 RESID 25 (R): HA 4.207 4.207 4.153 0.054 RESID 25 (R): C 178.058 178.058 178.790 -0.732 RESID 25 (R): CA 59.393 59.393 59.174 0.219 RESID 25 (R): CB 29.612 29.612 30.260 -0.648 RESID 25 (R): H 8.291 8.291 7.805 0.486 RESID 26 (L): N 119.205 119.205 119.896 -0.691 RESID 26 (L): HA 4.145 4.145 4.181 -0.036 RESID 26 (L): C 180.642 180.642 179.165 1.477 RESID 26 (L): CA 57.775 57.775 57.798 -0.023 RESID 26 (L): CB 41.700 41.700 42.334 -0.634 RESID 26 (L): H 8.305 8.305 8.135 0.170 RESID 27 (I): N 123.643 123.643 118.901 4.742 RESID 27 (I): HA 3.601 3.601 3.794 -0.193 RESID 27 (I): C 177.716 177.716 178.756 -1.040 RESID 27 (I): CA 66.152 66.152 65.270 0.881 RESID 27 (I): CB 37.841 37.841 37.781 0.060 RESID 27 (I): H 8.488 8.488 8.007 0.481 RESID 28 (Y): N 121.443 121.443 120.685 0.758 RESID 28 (Y): HA 4.215 4.215 4.062 0.153 RESID 28 (Y): C 178.656 178.656 177.283 1.373 RESID 28 (Y): CA 61.443 61.443 61.931 -0.487 RESID 28 (Y): CB 37.834 37.834 38.593 -0.759 RESID 28 (Y): H 7.832 7.832 8.040 -0.208 RESID 29 (Q): N 115.999 115.999 115.781 0.218 RESID 29 (Q): HA 3.861 3.861 3.923 -0.062 RESID 29 (Q): C 178.537 178.537 177.829 0.708 RESID 29 (Q): CA 58.197 58.197 57.548 0.648 RESID 29 (Q): CB 29.288 29.288 29.006 0.282 RESID 29 (Q): H 8.965 8.965 7.909 1.056 RESID 30 (S): N 115.599 115.599 116.665 -1.066 RESID 30 (S): HA 4.100 4.100 4.282 -0.182 RESID 30 (S): C 171.004 171.004 175.839 -4.835 RESID 30 (S): CA 61.818 61.818 61.763 0.055 RESID 30 (S): CB 63.196 63.196 63.656 -0.460 RESID 30 (S): H 7.643 7.643 8.077 -0.434 RESID 31 (R): N 114.000 114.000 119.561 -5.561 RESID 31 (R): HA 4.626 4.626 4.612 0.014 RESID 31 (R): C 176.556 176.556 176.219 0.337 RESID 31 (R): CA 55.010 55.010 56.678 -1.667 RESID 31 (R): CB 30.659 30.659 30.392 0.267 RESID 31 (R): H 6.987 6.987 7.496 -0.509 RESID 32 (K): N 120.507 120.507 120.547 -0.040 RESID 32 (K): HA 4.505 4.505 4.609 -0.104 RESID 32 (K): C 176.577 176.577 175.388 1.189 RESID 32 (K): CA 54.191 54.191 55.610 -1.419 RESID 32 (K): CB 31.070 31.070 33.467 -2.397 RESID 32 (K): H 7.245 7.245 7.195 0.050 RESID 33 (R): N 119.630 119.630 123.765 -4.135 RESID 33 (R): HA 4.476 4.476 4.536 -0.060 RESID 33 (R): C 177.289 177.289 176.383 0.906 RESID 33 (R): CA 52.389 52.389 53.592 -1.203 RESID 33 (R): CB 27.343 27.343 33.020 -5.677 RESID 33 (R): H 8.831 8.831 8.181 0.650 RESID 34 (G): N 107.776 107.776 108.552 -0.776 RESID 34 (G): CA 45.913 45.913 45.940 -0.027 RESID 34 (G): H 8.652 8.652 8.529 0.123 RESID 35 (I): HA 4.346 4.346 4.204 0.142 RESID 35 (I): C 175.624 175.624 176.084 -0.460 RESID 35 (I): CA 58.004 58.004 59.651 -1.647 RESID 35 (I): CB 38.883 38.883 39.693 -0.810 RESID 35 (I): H 6.841 6.841 7.124 -0.283 RESID 36 (L): N 128.200 128.200 124.659 3.541 RESID 36 (L): HA 3.940 3.940 4.120 -0.180 RESID 36 (L): C 177.994 177.994 178.932 -0.938 RESID 36 (L): CA 58.018 58.018 56.964 1.054 RESID 36 (L): CB 41.883 41.883 40.378 1.505 RESID 36 (L): H 8.518 8.518 8.596 -0.078 RESID 37 (E): N 118.515 118.515 119.705 -1.190 RESID 37 (E): HA 3.540 3.540 4.030 -0.490 RESID 37 (E): C 179.332 179.332 178.630 0.702 RESID 37 (E): CA 61.507 61.507 59.379 2.128 RESID 37 (E): CB 27.735 27.735 28.834 -1.099 RESID 37 (E): H 9.964 9.964 8.500 1.464 RESID 38 (T): N 111.283 111.283 115.100 -3.817 RESID 38 (T): HA 3.867 3.867 3.998 -0.131 RESID 38 (T): C 175.061 175.061 175.821 -0.760 RESID 38 (T): CA 65.735 65.735 66.083 -0.348 RESID 38 (T): CB 67.623 67.623 68.153 -0.530 RESID 38 (T): H 6.425 6.425 7.699 -1.274 RESID 39 (D): N 124.325 124.325 123.294 1.031 RESID 39 (D): HA 4.513 4.513 4.312 0.201 RESID 39 (D): C 179.225 179.225 178.427 0.798 RESID 39 (D): CA 57.098 57.098 57.654 -0.555 RESID 39 (D): CB 41.883 41.883 40.991 0.892 RESID 39 (D): H 7.997 7.997 7.690 0.307 RESID 40 (L): N 118.757 118.757 119.406 -0.649 RESID 40 (L): HA 4.011 4.011 4.123 -0.112 RESID 40 (L): C 180.528 180.528 179.379 1.149 RESID 40 (L): CA 58.092 58.092 57.123 0.969 RESID 40 (L): CB 41.798 41.798 42.004 -0.206 RESID 40 (L): H 8.623 8.623 7.650 0.973 RESID 41 (L): N 119.923 119.923 121.368 -1.445 RESID 41 (L): HA 4.393 4.393 4.201 0.192 RESID 41 (L): C 177.631 177.631 178.602 -0.971 RESID 41 (L): CA 58.357 58.357 58.397 -0.040 RESID 41 (L): CB 43.339 43.339 41.854 1.485 RESID 41 (L): H 7.382 7.382 7.604 -0.222 RESID 42 (L): N 115.623 115.623 117.117 -1.494 RESID 42 (L): HA 4.273 4.273 4.114 0.159 RESID 42 (L): C 179.489 179.489 179.285 0.204 RESID 42 (L): CA 57.569 57.569 57.610 -0.041 RESID 42 (L): CB 40.484 40.484 41.281 -0.797 RESID 42 (L): H 8.963 8.963 8.275 0.688 RESID 43 (S): N 115.349 115.349 116.294 -0.945 RESID 43 (S): HA 4.039 4.039 4.206 -0.167 RESID 43 (S): C 178.200 178.200 176.967 1.233 RESID 43 (S): CA 62.665 62.665 61.955 0.710 RESID 43 (S): CB 62.476 62.476 62.871 -0.395 RESID 43 (S): H 8.535 8.535 8.195 0.340 RESID 44 (G): N 110.034 110.034 108.955 1.079 RESID 44 (G): C 175.624 175.624 175.782 -0.158 RESID 44 (G): CA 47.144 47.144 47.059 0.086 RESID 44 (G): H 7.812 7.812 8.099 -0.287 RESID 45 (F): N 125.487 125.487 122.564 2.923 RESID 45 (F): HA 2.938 2.938 3.074 -0.136 RESID 45 (F): C 177.482 177.482 176.268 1.214 RESID 45 (F): CA 61.245 61.245 60.394 0.851 RESID 45 (F): CB 39.919 39.919 38.611 1.308 RESID 45 (F): H 8.542 8.542 7.952 0.590 RESID 46 (A): N 121.034 121.034 120.933 0.101 RESID 46 (A): HA 3.732 3.732 3.624 0.108 RESID 46 (A): C 179.916 179.916 178.578 1.338 RESID 46 (A): CA 54.708 54.708 54.529 0.179 RESID 46 (A): CB 18.097 18.097 18.173 -0.076 RESID 46 (A): H 9.262 9.262 7.978 1.284 RESID 47 (A): N 117.642 117.642 119.908 -2.266 RESID 47 (A): HA 3.971 3.971 4.026 -0.055 RESID 47 (A): C 178.250 178.250 178.541 -0.291 RESID 47 (A): CA 54.383 54.383 54.741 -0.358 RESID 47 (A): CB 18.201 18.201 18.459 -0.258 RESID 47 (A): H 7.481 7.481 7.765 -0.284 RESID 48 (K): N 115.388 115.388 116.921 -1.533 RESID 48 (K): HA 4.100 4.100 4.059 0.041 RESID 48 (K): C 177.845 177.845 178.660 -0.815 RESID 48 (K): CA 57.760 57.760 58.707 -0.947 RESID 48 (K): CB 33.786 33.786 33.147 0.639 RESID 48 (K): H 7.056 7.056 7.455 -0.399 RESID 49 (Y): N 112.714 112.714 118.026 -5.312 RESID 49 (Y): HA 4.296 4.296 4.006 0.290 RESID 49 (Y): C 178.272 178.272 178.459 -0.187 RESID 49 (Y): CA 60.123 60.123 61.624 -1.502 RESID 49 (Y): CB 40.260 40.260 37.724 2.536 RESID 49 (Y): H 7.941 7.941 8.049 -0.108 RESID 50 (L): N 120.890 120.890 117.904 2.986 RESID 50 (L): HA 3.975 3.975 3.871 0.104 RESID 50 (L): C 180.108 180.108 178.084 2.024 RESID 50 (L): CA 59.709 59.709 57.359 2.350 RESID 50 (L): CB 40.837 40.837 41.270 -0.433 RESID 50 (L): H 7.945 7.945 7.544 0.401 RESID 51 (K): N 115.335 115.335 116.877 -1.542 RESID 51 (K): HA 3.858 3.858 4.024 -0.166 RESID 51 (K): C 176.051 176.051 177.333 -1.282 RESID 51 (K): CA 58.805 58.805 58.380 0.425 RESID 51 (K): CB 31.507 31.507 32.571 -1.064 RESID 51 (K): H 8.463 8.463 7.985 0.478 RESID 52 (K): N 115.175 115.175 115.190 -0.015 RESID 52 (K): HA 4.410 4.410 4.367 0.043 RESID 52 (K): C 176.777 176.777 176.323 0.454 RESID 52 (K): CA 55.085 55.085 55.636 -0.551 RESID 52 (K): CB 33.116 33.116 33.583 -0.467 RESID 52 (K): H 7.232 7.232 7.627 -0.395 RESID 53 (M): N 120.127 120.127 120.184 -0.057 RESID 53 (M): HA 4.485 4.485 4.221 0.264 RESID 53 (M): C 176.179 176.179 175.472 0.707 RESID 53 (M): CA 57.091 57.091 56.115 0.976 RESID 53 (M): CB 34.125 34.125 33.653 0.472 RESID 53 (M): H 7.175 7.175 7.679 -0.504 RESID 54 (N): N 120.819 120.819 122.982 -2.163 RESID 54 (N): HA 4.765 4.765 4.873 -0.108 RESID 54 (N): C 175.154 175.154 176.128 -0.974 RESID 54 (N): CA 50.941 50.941 52.559 -1.618 RESID 54 (N): CB 38.535 38.535 39.502 -0.966 RESID 54 (N): H 9.045 9.045 8.568 0.477 RESID 55 (E): N 116.971 116.971 122.761 -5.790 RESID 55 (E): HA 3.824 3.824 3.906 -0.082 RESID 55 (E): C 178.122 178.122 178.222 -0.100 RESID 55 (E): CA 61.252 61.252 60.280 0.972 RESID 55 (E): CB 29.669 29.669 29.582 0.087 RESID 55 (E): H 8.891 8.891 8.925 -0.034 RESID 56 (E): N 119.652 119.652 117.022 2.630 RESID 56 (E): HA 4.137 4.137 4.266 -0.129 RESID 56 (E): C 179.937 179.937 178.908 1.029 RESID 56 (E): CA 59.816 59.816 58.944 0.872 RESID 56 (E): CB 29.082 29.082 29.045 0.037 RESID 56 (E): H 8.366 8.366 8.841 -0.475 RESID 57 (E): N 122.119 122.119 119.845 2.274 RESID 57 (E): HA 4.265 4.265 4.273 -0.008 RESID 57 (E): C 179.332 179.332 178.964 0.368 RESID 57 (E): CA 59.159 59.159 58.239 0.920 RESID 57 (E): CB 29.300 29.300 29.790 -0.490 RESID 57 (E): H 8.491 8.491 7.589 0.902 RESID 58 (L): N 119.424 119.424 119.431 -0.007 RESID 58 (L): HA 4.136 4.136 4.150 -0.014 RESID 58 (L): C 179.218 179.218 179.326 -0.108 RESID 58 (L): CA 57.685 57.685 57.877 -0.192 RESID 58 (L): CB 41.850 41.850 41.776 0.074 RESID 58 (L): H 8.693 8.693 7.929 0.764 RESID 59 (E): N 118.813 118.813 117.656 1.157 RESID 59 (E): HA 4.300 4.300 4.072 0.228 RESID 59 (E): C 179.361 179.361 178.773 0.588 RESID 59 (E): CA 59.039 59.039 58.985 0.054 RESID 59 (E): CB 29.105 29.105 28.869 0.236 RESID 59 (E): H 8.009 8.009 7.975 0.034 RESID 60 (E): N 121.472 121.472 121.216 0.256 RESID 60 (E): HA 4.256 4.256 4.163 0.093 RESID 60 (E): C 178.451 178.451 178.564 -0.113 RESID 60 (E): CA 59.649 59.649 58.611 1.038 RESID 60 (E): CB 29.764 29.764 29.918 -0.154 RESID 60 (E): H 7.867 7.867 8.003 -0.136 RESID 61 (Y): N 121.955 121.955 120.646 1.309 RESID 61 (Y): HA 4.134 4.134 4.310 -0.176 RESID 61 (Y): C 176.278 176.278 177.381 -1.103 RESID 61 (Y): CA 62.171 62.171 61.049 1.122 RESID 61 (Y): CB 38.190 38.190 38.681 -0.492 RESID 61 (Y): H 8.675 8.675 8.350 0.325 RESID 62 (D): N 118.314 118.314 118.698 -0.384 RESID 62 (D): HA 4.263 4.263 4.230 0.033 RESID 62 (D): C 178.464 178.464 178.568 -0.104 RESID 62 (D): CA 56.745 56.745 57.775 -1.030 RESID 62 (D): CB 41.545 41.545 40.678 0.867 RESID 62 (D): H 8.481 8.481 8.173 0.308 RESID 63 (S): N 111.380 111.380 115.448 -4.068 RESID 63 (S): HA 4.361 4.361 4.252 0.109 RESID 63 (S): C 178.763 178.763 176.309 2.454 RESID 63 (S): CA 61.824 61.824 61.189 0.635 RESID 63 (S): CB 62.830 62.830 63.044 -0.214 RESID 63 (S): H 7.779 7.779 7.724 0.055 RESID 64 (L): N 127.444 127.444 121.377 6.067 RESID 64 (L): HA 4.056 4.056 4.310 -0.254 RESID 64 (L): C 177.688 177.688 178.644 -0.956 RESID 64 (L): CA 58.051 58.051 57.352 0.698 RESID 64 (L): CB 40.175 40.175 42.041 -1.866 RESID 64 (L): H 8.616 8.616 7.475 1.141 RESID 65 (L): N 114.503 114.503 118.333 -3.830 RESID 65 (L): HA 3.768 3.768 3.899 -0.131 RESID 65 (L): C 178.506 178.506 178.090 0.416 RESID 65 (L): CA 56.365 56.365 57.012 -0.647 RESID 65 (L): CB 40.463 40.463 40.818 -0.355 RESID 65 (L): H 7.700 7.700 7.527 0.173 RESID 66 (N): N 116.208 116.208 115.156 1.052 RESID 66 (N): HA 4.739 4.739 4.744 -0.005 RESID 66 (N): C 176.008 176.008 175.351 0.657 RESID 66 (N): CA 53.886 53.886 53.882 0.004 RESID 66 (N): CB 39.259 39.259 38.850 0.409 RESID 66 (N): H 7.533 7.533 7.707 -0.174 RESID 67 (E): N 120.300 120.300 120.662 -0.362 RESID 67 (E): HA 4.489 4.489 4.522 -0.033 RESID 67 (E): C 175.410 175.410 175.841 -0.431 RESID 67 (E): CA 54.966 54.966 55.384 -0.418 RESID 67 (E): CB 28.420 28.420 30.831 -2.411 RESID 67 (E): H 7.948 7.948 7.585 0.363 RESID 68 (L): N 120.037 120.037 121.997 -1.960 RESID 68 (L): HA 4.130 4.130 4.271 -0.141 RESID 68 (L): C 178.720 178.720 177.773 0.947 RESID 68 (L): CA 54.706 54.706 54.578 0.128 RESID 68 (L): CB 41.508 41.508 42.303 -0.795 RESID 68 (L): H 9.451 9.451 8.419 1.032 RESID 69 (D): N 120.774 120.774 125.022 -4.248 RESID 69 (D): HA 4.177 4.177 4.113 0.064 RESID 69 (D): C 179.446 179.446 178.196 1.250 RESID 69 (D): CA 58.637 58.637 58.009 0.628 RESID 69 (D): CB 40.854 40.854 40.319 0.535 RESID 69 (D): H 8.445 8.445 8.766 -0.321 RESID 70 (W): N 117.865 117.865 119.356 -1.491 RESID 70 (W): HA 4.118 4.118 3.916 0.202 RESID 70 (W): C 176.983 176.983 178.100 -1.117 RESID 70 (W): CA 60.103 60.103 60.134 -0.031 RESID 70 (W): CB 28.391 28.391 28.922 -0.531 RESID 70 (W): H 8.809 8.809 7.878 0.931 RESID 71 (D): N 116.993 116.993 118.124 -1.131 RESID 71 (D): HA 3.862 3.862 4.005 -0.143 RESID 71 (D): C 175.218 175.218 177.763 -2.545 RESID 71 (D): CA 57.453 57.453 57.935 -0.482 RESID 71 (D): CB 38.723 38.723 39.705 -0.982 RESID 71 (D): H 6.134 6.134 7.529 -1.395 RESID 72 (I): N 115.361 115.361 119.862 -4.501 RESID 72 (I): HA 2.872 2.872 3.262 -0.390 RESID 72 (I): C 177.097 177.097 177.466 -0.369 RESID 72 (I): CA 66.119 66.119 64.955 1.164 RESID 72 (I): CB 38.279 38.279 37.626 0.653 RESID 72 (I): H 7.302 7.302 7.468 -0.166 RESID 73 (Y): N 116.121 116.121 120.335 -4.214 RESID 73 (Y): HA 3.741 3.741 3.849 -0.108 RESID 73 (Y): C 178.827 178.827 177.015 1.812 RESID 73 (Y): CA 62.150 62.150 62.296 -0.146 RESID 73 (Y): CB 38.172 38.172 38.367 -0.195 RESID 73 (Y): H 7.327 7.327 7.526 -0.199 RESID 74 (Y): N 121.029 121.029 118.367 2.662 RESID 74 (Y): HA 4.276 4.276 4.173 0.103 RESID 74 (Y): C 178.165 178.165 178.209 -0.044 RESID 74 (Y): CA 59.277 59.277 59.223 0.054 RESID 74 (Y): CB 35.784 35.784 37.642 -1.859 RESID 74 (Y): H 8.922 8.922 7.816 1.106 RESID 75 (W): N 121.118 121.118 118.290 2.828 RESID 75 (W): HA 4.755 4.755 4.067 0.688 RESID 75 (W): C 180.599 180.599 178.735 1.864 RESID 75 (W): CA 57.770 57.770 59.377 -1.607 RESID 75 (W): CB 28.411 28.411 27.813 0.598 RESID 75 (W): H 9.201 9.201 7.796 1.405 RESID 76 (A): N 122.129 122.129 121.017 1.112 RESID 76 (A): HA 3.956 3.956 4.093 -0.137 RESID 76 (A): C 177.546 177.546 179.171 -1.625 RESID 76 (A): CA 55.200 55.200 54.529 0.671 RESID 76 (A): CB 19.225 19.225 18.545 0.680 RESID 76 (A): H 8.761 8.761 7.390 1.371 RESID 77 (T): N 102.584 102.584 108.536 -5.952 RESID 77 (T): HA 4.192 4.192 4.085 0.107 RESID 77 (T): C 173.425 173.425 174.846 -1.421 RESID 77 (T): CA 60.767 60.767 62.383 -1.616 RESID 77 (T): CB 69.573 69.573 68.725 0.848 RESID 77 (T): H 7.411 7.411 7.714 -0.303 RESID 78 (K): N 116.069 116.069 113.890 2.179 RESID 78 (K): HA 2.830 2.830 3.447 -0.617 RESID 78 (K): C 174.514 174.514 175.303 -0.789 RESID 78 (K): CA 57.242 57.242 57.336 -0.094 RESID 78 (K): CB 28.333 28.333 29.311 -0.978 RESID 78 (K): H 7.420 7.420 7.701 -0.281 RESID 79 (N): N 120.318 120.318 118.982 1.336 RESID 79 (N): HA 4.797 4.797 4.787 0.010 RESID 79 (N): C 175.581 175.581 175.049 0.532 RESID 79 (N): CA 50.595 50.595 51.959 -1.365 RESID 79 (N): CB 36.999 36.999 36.830 0.169 RESID 79 (N): H 8.828 8.828 7.876 0.952 RESID 80 (F): N 120.545 120.545 119.099 1.446 RESID 80 (F): HA 4.869 4.869 4.712 0.157 RESID 80 (F): C 177.311 177.311 177.056 0.255 RESID 80 (F): CA 56.745 56.745 58.489 -1.744 RESID 80 (F): CB 38.211 38.211 38.517 -0.306 RESID 80 (F): H 7.581 7.581 7.455 0.126 RESID 81 (K): N 118.568 118.568 117.787 0.781 RESID 81 (K): HA 4.061 4.061 4.039 0.022 RESID 81 (K): C 177.845 177.845 177.343 0.502 RESID 81 (K): CA 58.508 58.508 58.575 -0.067 RESID 81 (K): CB 32.091 32.091 31.824 0.267 RESID 81 (K): H 7.999 7.999 8.134 -0.135 RESID 82 (T): N 111.828 111.828 111.324 0.504 RESID 82 (T): HA 4.098 4.098 4.292 -0.194 RESID 82 (T): C 174.556 174.556 174.543 0.013 RESID 82 (T): CA 63.796 63.796 61.936 1.860 RESID 82 (T): CB 68.509 68.509 69.723 -1.214 RESID 82 (T): H 7.419 7.419 7.494 -0.075 RESID 83 (S): N 115.546 115.546 119.859 -4.313 RESID 83 (S): HA 5.000 5.000 5.085 -0.085 RESID 83 (S): C 170.371 170.371 172.572 -2.201 RESID 83 (S): CA 54.673 54.673 56.396 -1.723 RESID 83 (S): CB 63.763 63.763 64.404 -0.641 RESID 83 (S): H 7.312 7.312 7.837 -0.525 RESID 84 (P): HA 4.555 4.555 4.758 -0.203 RESID 84 (P): C 176.855 176.855 176.347 0.508 RESID 84 (P): CA 62.540 62.540 62.649 -0.109 RESID 84 (P): CB 32.083 32.083 32.605 -0.521 RESID 85 (L): N 125.147 125.147 122.024 3.123 RESID 85 (L): HA 3.813 3.813 4.380 -0.567 RESID 85 (L): C 175.168 175.168 175.326 -0.158 RESID 85 (L): CA 52.337 52.337 52.594 -0.257 RESID 85 (L): CB 42.360 42.360 41.363 0.997 RESID 85 (L): H 8.171 8.171 8.404 -0.233 RESID 86 (P): HA 4.508 4.508 4.676 -0.168 RESID 86 (P): C 177.111 177.111 176.859 0.252 RESID 86 (P): CA 62.261 62.261 61.965 0.296 RESID 86 (P): CB 32.775 32.775 32.828 -0.053 RESID 87 (D): N 123.224 123.224 120.420 2.804 RESID 87 (D): HA 4.155 4.155 4.244 -0.089 RESID 87 (D): C 178.392 178.392 177.803 0.589 RESID 87 (D): CA 57.499 57.499 57.552 -0.053 RESID 87 (D): CB 40.120 40.120 40.675 -0.555 RESID 87 (D): H 8.649 8.649 8.580 0.069 RESID 88 (K): N 115.960 115.960 117.988 -2.028 RESID 88 (K): HA 3.831 3.831 3.897 -0.066 RESID 88 (K): C 176.585 176.585 176.820 -0.235 RESID 88 (K): CA 58.259 58.259 58.209 0.050 RESID 88 (K): CB 31.734 31.734 31.248 0.485 RESID 88 (K): H 8.344 8.344 8.320 0.024 RESID 89 (W): N 116.821 116.821 118.735 -1.914 RESID 89 (W): HA 4.814 4.814 4.723 0.091 RESID 89 (W): C 176.329 176.329 178.385 -2.056 RESID 89 (W): CA 56.147 56.147 56.933 -0.786 RESID 89 (W): CB 31.502 31.502 30.096 1.406 RESID 89 (W): H 7.145 7.145 7.275 -0.130 RESID 90 (A): N 122.680 122.680 123.900 -1.220 RESID 90 (A): HA 3.866 3.866 3.962 -0.096 RESID 90 (A): C 177.965 177.965 178.464 -0.499 RESID 90 (A): CA 54.711 54.711 54.947 -0.236 RESID 90 (A): CB 18.379 18.379 18.251 0.128 RESID 90 (A): H 7.456 7.456 7.730 -0.274 RESID 91 (N): N 114.054 114.054 112.827 1.227 RESID 91 (N): HA 4.815 4.815 4.830 -0.015 RESID 91 (N): C 174.727 174.727 175.080 -0.353 RESID 91 (N): CA 52.389 52.389 52.687 -0.298 RESID 91 (N): CB 38.707 38.707 39.130 -0.423 RESID 91 (N): H 8.318 8.318 7.953 0.365 RESID 92 (S): N 113.359 113.359 116.778 -3.419 RESID 92 (S): HA 4.649 4.649 4.678 -0.029 RESID 92 (S): C 177.033 177.033 174.788 2.245 RESID 92 (S): CA 57.599 57.599 58.550 -0.951 RESID 92 (S): CB 64.454 64.454 64.258 0.196 RESID 92 (S): H 7.255 7.255 7.580 -0.325 RESID 93 (K): N 133.672 133.672 127.205 6.467 RESID 93 (K): HA 4.130 4.130 4.213 -0.083 RESID 93 (K): C 178.763 178.763 178.515 0.248 RESID 93 (K): CA 59.129 59.129 59.136 -0.007 RESID 93 (K): CB 32.083 32.083 32.633 -0.550 RESID 93 (K): H 9.608 9.608 8.581 1.027 RESID 94 (L): N 122.086 122.086 121.016 1.070 RESID 94 (L): HA 4.351 4.351 4.161 0.190 RESID 94 (L): C 178.663 178.663 178.296 0.367 RESID 94 (L): CA 57.236 57.236 58.301 -1.065 RESID 94 (L): CB 41.161 41.161 41.879 -0.718 RESID 94 (L): H 8.000 8.000 8.288 -0.288 RESID 95 (L): N 118.720 118.720 118.156 0.564 RESID 95 (L): HA 3.925 3.925 3.872 0.053 RESID 95 (L): C 178.530 178.530 178.323 0.207 RESID 95 (L): CA 57.381 57.381 58.367 -0.986 RESID 95 (L): CB 40.924 40.924 41.587 -0.663 RESID 95 (L): H 7.997 7.997 8.392 -0.395 RESID 96 (K): N 117.880 117.880 117.836 0.044 RESID 96 (K): HA 4.256 4.256 4.295 -0.039 RESID 96 (K): C 179.147 179.147 179.476 -0.329 RESID 96 (K): CA 59.462 59.462 59.483 -0.020 RESID 96 (K): CB 31.920 31.920 32.099 -0.179 RESID 96 (K): H 7.341 7.341 7.647 -0.306 RESID 97 (Q): N 119.660 119.660 118.229 1.431 RESID 97 (Q): HA 4.194 4.194 4.258 -0.064 RESID 97 (Q): C 179.040 179.040 178.592 0.448 RESID 97 (Q): CA 59.082 59.082 58.711 0.371 RESID 97 (Q): CB 29.047 29.047 28.640 0.407 RESID 97 (Q): H 8.007 8.007 7.854 0.153 RESID 98 (L): N 122.983 122.983 120.920 2.063 RESID 98 (L): HA 3.851 3.851 3.683 0.168 RESID 98 (L): C 178.841 178.841 178.482 0.359 RESID 98 (L): CA 58.081 58.081 57.043 1.038 RESID 98 (L): CB 41.896 41.896 41.269 0.627 RESID 98 (L): H 8.425 8.425 8.034 0.391 RESID 99 (Q): N 119.099 119.099 119.080 0.019 RESID 99 (Q): HA 4.640 4.640 4.221 0.419 RESID 99 (Q): C 179.660 179.660 178.810 0.850 RESID 99 (Q): CA 57.816 57.816 59.051 -1.235 RESID 99 (Q): CB 27.417 27.417 28.707 -1.290 RESID 99 (Q): H 8.594 8.594 8.254 0.340 RESID 100 (E): N 120.803 120.803 119.287 1.516 RESID 100 (E): HA 4.111 4.111 4.178 -0.067 RESID 100 (E): C 178.870 178.870 178.741 0.129 RESID 100 (E): CA 59.449 59.449 58.708 0.742 RESID 100 (E): CB 29.380 29.380 29.461 -0.081 RESID 100 (E): H 8.353 8.353 7.942 0.411 RESID 101 (F): N 120.752 120.752 120.663 0.089 RESID 101 (F): HA 4.473 4.473 4.368 0.105 RESID 101 (F): C 177.289 177.289 176.727 0.562 RESID 101 (F): CA 61.117 61.117 60.911 0.206 RESID 101 (F): CB 39.703 39.703 40.044 -0.341 RESID 101 (F): H 8.544 8.544 7.926 0.618 RESID 102 (S): N 112.889 112.889 113.765 -0.876 RESID 102 (S): HA 3.821 3.821 3.993 -0.172 RESID 102 (S): C 176.414 176.414 177.227 -0.813 RESID 102 (S): CA 61.123 61.123 61.469 -0.346 RESID 102 (S): CB 63.193 63.193 62.728 0.465 RESID 102 (S): H 8.314 8.314 8.357 -0.043 RESID 103 (E): N 118.066 118.066 119.774 -1.708 RESID 103 (E): HA 4.114 4.114 4.199 -0.085 RESID 103 (E): C 177.375 177.375 177.087 0.288 RESID 103 (E): CA 57.801 57.801 58.259 -0.458 RESID 103 (E): CB 30.026 30.026 29.767 0.259 RESID 103 (E): H 7.809 7.809 7.648 0.161 RESID 104 (N): N 117.241 117.241 114.604 2.637 RESID 104 (N): HA 4.647 4.647 4.912 -0.265 RESID 104 (N): C 175.752 175.752 176.068 -0.316 RESID 104 (N): CA 53.739 53.739 53.001 0.738 RESID 104 (N): CB 38.622 38.622 39.679 -1.058 RESID 104 (N): H 7.917 7.917 7.622 0.295 RESID 105 (K): N 121.903 121.903 121.313 0.590 RESID 105 (K): HA 4.068 4.068 4.017 0.051 RESID 105 (K): C 177.311 177.311 177.027 0.284 RESID 105 (K): CA 57.374 57.374 57.495 -0.121 RESID 105 (K): CB 32.037 32.037 31.087 0.950 RESID 105 (K): H 8.093 8.093 7.565 0.528 RESID 106 (E): N 119.595 119.595 118.298 1.297 RESID 106 (E): HA 4.269 4.269 4.287 -0.018 RESID 106 (E): C 176.585 176.585 176.443 0.142 RESID 106 (E): CA 56.691 56.691 56.141 0.550 RESID 106 (E): CB 29.700 29.700 29.422 0.278 RESID 106 (E): H 8.200 8.200 7.991 0.209 RESID 107 (K): N 120.538 120.538 120.584 -0.046 RESID 107 (K): HA 4.267 4.267 3.856 0.411 RESID 107 (K): C 176.435 176.435 175.104 1.331 RESID 107 (K): CA 56.452 56.452 57.132 -0.680 RESID 107 (K): CB 33.110 33.110 30.969 2.141 RESID 107 (K): H 7.838 7.838 7.675 0.163 RESID 108 (E): N 122.869 122.869 121.829 1.040 RESID 108 (E): HA 4.317 4.317 4.637 -0.320 RESID 108 (E): C 175.403 175.403 175.834 -0.431 RESID 108 (E): CA 56.565 56.565 55.314 1.251 RESID 108 (E): CB 30.057 30.057 30.648 -0.591 RESID 108 (E): H 8.313 8.313 8.231 0.082 N HA C CA CB H RESID 11 (M): -3.933 -0.059 -0.004 0.299 1.389 -0.680 RESID 12 (I): -3.124 -0.073 -0.236 -0.438 0.488 0.132 RESID 13 (K): -3.035 -0.241 -0.067 0.367 1.698 -0.313 RESID 14 (R): 0.426 0.097 0.852 -0.974 -0.071 -0.075 RESID 15 (T): -0.613 0.039 -0.756 -2.529 1.251 0.370 RESID 16 (N): 0.262 0.346 0.625 -1.264 0.590 -0.153 RESID 17 (E): 2.757 -0.001 -0.794 0.322 1.010 0.531 RESID 18 (P): ----- 0.060 0.440 0.345 -0.042 ----- RESID 19 (L): -0.358 0.043 -0.264 0.668 0.006 0.016 RESID 20 (D): -2.593 0.044 1.326 -0.838 -1.453 -0.005 RESID 21 (K): 2.702 0.057 -0.221 -0.548 -0.430 -0.151 RESID 22 (K): 2.620 -0.016 -0.129 0.236 0.421 0.212 RESID 23 (R): -1.997 -0.216 -0.592 0.969 0.131 0.528 RESID 24 (A): -2.718 -0.068 0.997 0.050 -0.204 -0.259 RESID 25 (R): 1.079 0.054 -0.732 0.219 -0.648 0.486 RESID 26 (L): -0.691 -0.036 1.477 -0.023 -0.634 0.170 RESID 27 (I): 4.742 -0.193 -1.040 0.881 0.060 0.481 RESID 28 (Y): 0.758 0.153 1.373 -0.487 -0.759 -0.208 RESID 29 (Q): 0.218 -0.062 0.708 0.648 0.282 1.056 RESID 30 (S): -1.066 -0.182 -4.835 0.055 -0.460 -0.434 RESID 31 (R): -5.561 0.014 0.337 -1.667 0.267 -0.509 RESID 32 (K): -0.040 -0.104 1.189 -1.419 -2.397 0.050 RESID 33 (R): -4.135 -0.060 0.906 -1.203 -5.677 0.650 RESID 34 (G): -0.776 ----- ----- -0.027 ----- 0.123 RESID 35 (I): ----- 0.142 -0.460 -1.647 -0.810 -0.283 RESID 36 (L): 3.541 -0.180 -0.938 1.054 1.505 -0.078 RESID 37 (E): -1.190 -0.490 0.702 2.128 -1.099 1.464 RESID 38 (T): -3.817 -0.131 -0.760 -0.348 -0.530 -1.274 RESID 39 (D): 1.031 0.201 0.798 -0.555 0.892 0.307 RESID 40 (L): -0.649 -0.112 1.149 0.969 -0.206 0.973 RESID 41 (L): -1.445 0.192 -0.971 -0.040 1.485 -0.222 RESID 42 (L): -1.494 0.159 0.204 -0.041 -0.797 0.688 RESID 43 (S): -0.945 -0.167 1.233 0.710 -0.395 0.340 RESID 44 (G): 1.079 ----- -0.158 0.086 ----- -0.287 RESID 45 (F): 2.923 -0.136 1.214 0.851 1.308 0.590 RESID 46 (A): 0.101 0.108 1.338 0.179 -0.076 1.284 RESID 47 (A): -2.266 -0.055 -0.291 -0.358 -0.258 -0.284 RESID 48 (K): -1.533 0.041 -0.815 -0.947 0.639 -0.399 RESID 49 (Y): -5.312 0.290 -0.187 -1.502 2.536 -0.108 RESID 50 (L): 2.986 0.104 2.024 2.350 -0.433 0.401 RESID 51 (K): -1.542 -0.166 -1.282 0.425 -1.064 0.478 RESID 52 (K): -0.015 0.043 0.454 -0.551 -0.467 -0.395 RESID 53 (M): -0.057 0.264 0.707 0.976 0.472 -0.504 RESID 54 (N): -2.163 -0.108 -0.974 -1.618 -0.966 0.477 RESID 55 (E): -5.790 -0.082 -0.100 0.972 0.087 -0.034 RESID 56 (E): 2.630 -0.129 1.029 0.872 0.037 -0.475 RESID 57 (E): 2.274 -0.008 0.368 0.920 -0.490 0.902 RESID 58 (L): -0.007 -0.014 -0.108 -0.192 0.074 0.764 RESID 59 (E): 1.157 0.228 0.588 0.054 0.236 0.034 RESID 60 (E): 0.256 0.093 -0.113 1.038 -0.154 -0.136 RESID 61 (Y): 1.309 -0.176 -1.103 1.122 -0.492 0.325 RESID 62 (D): -0.384 0.033 -0.104 -1.030 0.867 0.308 RESID 63 (S): -4.068 0.109 2.454 0.635 -0.214 0.055 RESID 64 (L): 6.067 -0.254 -0.956 0.698 -1.866 1.141 RESID 65 (L): -3.830 -0.131 0.416 -0.647 -0.355 0.173 RESID 66 (N): 1.052 -0.005 0.657 0.004 0.409 -0.174 RESID 67 (E): -0.362 -0.033 -0.431 -0.418 -2.411 0.363 RESID 68 (L): -1.960 -0.141 0.947 0.128 -0.795 1.032 RESID 69 (D): -4.248 0.064 1.250 0.628 0.535 -0.321 RESID 70 (W): -1.491 0.202 -1.117 -0.031 -0.531 0.931 RESID 71 (D): -1.131 -0.143 -2.545 -0.482 -0.982 -1.395 RESID 72 (I): -4.501 -0.390 -0.369 1.164 0.653 -0.166 RESID 73 (Y): -4.214 -0.108 1.812 -0.146 -0.195 -0.199 RESID 74 (Y): 2.662 0.103 -0.044 0.054 -1.859 1.106 RESID 75 (W): 2.828 0.688 1.864 -1.607 0.598 1.405 RESID 76 (A): 1.112 -0.137 -1.625 0.671 0.680 1.371 RESID 77 (T): -5.952 0.107 -1.421 -1.616 0.848 -0.303 RESID 78 (K): 2.179 -0.617 -0.789 -0.094 -0.978 -0.281 RESID 79 (N): 1.336 0.010 0.532 -1.365 0.169 0.952 RESID 80 (F): 1.446 0.157 0.255 -1.744 -0.306 0.126 RESID 81 (K): 0.781 0.022 0.502 -0.067 0.267 -0.135 RESID 82 (T): 0.504 -0.194 0.013 1.860 -1.214 -0.075 RESID 83 (S): -4.313 -0.085 -2.201 -1.723 -0.641 -0.525 RESID 84 (P): ----- -0.203 0.508 -0.109 -0.521 ----- RESID 85 (L): 3.123 -0.567 -0.158 -0.257 0.997 -0.233 RESID 86 (P): ----- -0.168 0.252 0.296 -0.053 ----- RESID 87 (D): 2.804 -0.089 0.589 -0.053 -0.555 0.069 RESID 88 (K): -2.028 -0.066 -0.235 0.050 0.485 0.024 RESID 89 (W): -1.914 0.091 -2.056 -0.786 1.406 -0.130 RESID 90 (A): -1.220 -0.096 -0.499 -0.236 0.128 -0.274 RESID 91 (N): 1.227 -0.015 -0.353 -0.298 -0.423 0.365 RESID 92 (S): -3.419 -0.029 2.245 -0.951 0.196 -0.325 RESID 93 (K): 6.467 -0.083 0.248 -0.007 -0.550 1.027 RESID 94 (L): 1.070 0.190 0.367 -1.065 -0.718 -0.288 RESID 95 (L): 0.564 0.053 0.207 -0.986 -0.663 -0.395 RESID 96 (K): 0.044 -0.039 -0.329 -0.020 -0.179 -0.306 RESID 97 (Q): 1.431 -0.064 0.448 0.371 0.407 0.153 RESID 98 (L): 2.063 0.168 0.359 1.038 0.627 0.391 RESID 99 (Q): 0.019 0.419 0.850 -1.235 -1.290 0.340 RESID 100 (E): 1.516 -0.067 0.129 0.742 -0.081 0.411 RESID 101 (F): 0.089 0.105 0.562 0.206 -0.341 0.618 RESID 102 (S): -0.876 -0.172 -0.813 -0.346 0.465 -0.043 RESID 103 (E): -1.708 -0.085 0.288 -0.458 0.259 0.161 RESID 104 (N): 2.637 -0.265 -0.316 0.738 -1.058 0.295 RESID 105 (K): 0.590 0.051 0.284 -0.121 0.950 0.528 RESID 106 (E): 1.297 -0.018 0.142 0.550 0.278 0.209 RESID 107 (K): -0.046 0.411 1.331 -0.680 2.141 0.163 RESID 108 (E): 1.040 -0.320 -0.431 1.251 -0.591 0.082 DATA CS_STAT_INFO N RMS: 2.554 ppm Count: 94 Average Difference: 0.274 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 101 Average Difference: 0.018 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 98 Average Difference: -0.067 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 99 Average Difference: 0.067 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 97 Average Difference: 0.102 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 95 Average Difference: -0.156 +/- 0.541 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.779 -0.137 RESID 10 (H): C 174.891 174.891 174.408 0.483 RESID 10 (H): CA 56.030 56.030 55.699 0.331 RESID 10 (H): CB 30.113 30.113 28.321 1.792 RESID 11 (M): N 121.211 121.211 124.212 -3.001 RESID 11 (M): HA 4.417 4.417 4.772 -0.355 RESID 11 (M): C 175.709 175.709 175.035 0.674 RESID 11 (M): CA 55.405 55.405 54.533 0.872 RESID 11 (M): CB 32.776 32.776 31.455 1.321 RESID 11 (M): H 8.179 8.179 8.026 0.153 RESID 12 (I): N 122.511 122.511 125.557 -3.046 RESID 12 (I): HA 4.123 4.123 4.344 -0.221 RESID 12 (I): C 175.809 175.809 175.566 0.243 RESID 12 (I): CA 60.802 60.802 60.809 -0.008 RESID 12 (I): CB 38.531 38.531 38.903 -0.372 RESID 12 (I): H 8.088 8.088 8.324 -0.236 RESID 13 (K): N 126.072 126.072 126.097 -0.025 RESID 13 (K): HA 4.328 4.328 4.068 0.260 RESID 13 (K): C 176.108 176.108 175.930 0.178 RESID 13 (K): CA 56.053 56.053 56.576 -0.523 RESID 13 (K): CB 32.915 32.915 33.093 -0.178 RESID 13 (K): H 8.381 8.381 8.599 -0.218 RESID 14 (R): N 123.714 123.714 122.876 0.838 RESID 14 (R): HA 4.444 4.444 4.127 0.317 RESID 14 (R): C 176.428 176.428 176.172 0.256 RESID 14 (R): CA 55.742 55.742 58.023 -2.281 RESID 14 (R): CB 30.781 30.781 30.518 0.263 RESID 14 (R): H 8.484 8.484 8.674 -0.190 RESID 15 (T): N 115.338 115.338 108.878 6.460 RESID 15 (T): HA 4.367 4.367 4.349 0.018 RESID 15 (T): C 174.172 174.172 173.734 0.438 RESID 15 (T): CA 61.501 61.501 62.124 -0.623 RESID 15 (T): CB 69.868 69.868 69.987 -0.119 RESID 15 (T): H 8.279 8.279 7.697 0.582 RESID 16 (N): N 120.727 120.727 118.249 2.478 RESID 16 (N): HA 4.678 4.678 4.735 -0.057 RESID 16 (N): C 174.482 174.482 173.836 0.646 RESID 16 (N): CA 53.072 53.072 53.493 -0.422 RESID 16 (N): CB 38.381 38.381 40.542 -2.161 RESID 16 (N): H 8.612 8.612 8.030 0.582 RESID 17 (E): N 123.790 123.790 120.075 3.715 RESID 17 (E): HA 4.601 4.601 4.796 -0.195 RESID 17 (E): C 173.823 173.823 174.311 -0.488 RESID 17 (E): CA 53.965 53.965 52.900 1.065 RESID 17 (E): CB 31.763 31.763 30.636 1.127 RESID 17 (E): H 8.113 8.113 8.422 -0.309 RESID 18 (P): HA 4.515 4.515 4.459 0.056 RESID 18 (P): C 177.709 177.709 177.564 0.145 RESID 18 (P): CA 62.765 62.765 62.148 0.617 RESID 18 (P): CB 32.481 32.481 32.767 -0.286 RESID 19 (L): N 123.760 123.760 121.284 2.476 RESID 19 (L): HA 4.006 4.006 4.089 -0.083 RESID 19 (L): C 178.307 178.307 178.046 0.261 RESID 19 (L): CA 58.463 58.463 57.430 1.033 RESID 19 (L): CB 41.798 41.798 41.162 0.636 RESID 19 (L): H 8.720 8.720 8.550 0.170 RESID 20 (D): N 115.650 115.650 118.154 -2.504 RESID 20 (D): HA 4.361 4.361 4.362 -0.001 RESID 20 (D): C 179.531 179.531 178.905 0.626 RESID 20 (D): CA 57.087 57.087 57.925 -0.837 RESID 20 (D): CB 39.321 39.321 39.994 -0.673 RESID 20 (D): H 8.829 8.829 8.856 -0.027 RESID 21 (K): N 121.462 121.462 119.691 1.771 RESID 21 (K): HA 4.132 4.132 4.101 0.031 RESID 21 (K): C 178.421 178.421 178.690 -0.269 RESID 21 (K): CA 58.283 58.283 58.969 -0.686 RESID 21 (K): CB 31.980 31.980 32.438 -0.458 RESID 21 (K): H 7.352 7.352 7.470 -0.118 RESID 22 (K): N 123.296 123.296 120.055 3.241 RESID 22 (K): HA 3.990 3.990 4.010 -0.020 RESID 22 (K): C 178.179 178.179 178.902 -0.723 RESID 22 (K): CA 59.854 59.854 59.498 0.356 RESID 22 (K): CB 32.787 32.787 32.412 0.375 RESID 22 (K): H 8.407 8.407 7.620 0.787 RESID 23 (R): N 116.950 116.950 118.823 -1.873 RESID 23 (R): HA 3.734 3.734 4.001 -0.267 RESID 23 (R): C 177.460 177.460 178.571 -1.111 RESID 23 (R): CA 60.505 60.505 59.362 1.143 RESID 23 (R): CB 30.267 30.267 30.088 0.179 RESID 23 (R): H 8.594 8.594 8.071 0.523 RESID 24 (A): N 118.391 118.391 120.976 -2.585 RESID 24 (A): HA 4.044 4.044 4.107 -0.063 RESID 24 (A): C 180.514 180.514 179.782 0.732 RESID 24 (A): CA 55.069 55.069 55.046 0.023 RESID 24 (A): CB 17.934 17.934 18.176 -0.242 RESID 24 (A): H 7.505 7.505 8.076 -0.571 RESID 25 (R): N 120.413 120.413 119.180 1.233 RESID 25 (R): HA 4.207 4.207 4.197 0.010 RESID 25 (R): C 178.058 178.058 178.835 -0.777 RESID 25 (R): CA 59.393 59.393 59.238 0.155 RESID 25 (R): CB 29.612 29.612 30.364 -0.753 RESID 25 (R): H 8.291 8.291 7.913 0.378 RESID 26 (L): N 119.205 119.205 119.922 -0.717 RESID 26 (L): HA 4.145 4.145 4.192 -0.047 RESID 26 (L): C 180.642 180.642 179.363 1.279 RESID 26 (L): CA 57.775 57.775 57.808 -0.033 RESID 26 (L): CB 41.700 41.700 42.313 -0.613 RESID 26 (L): H 8.305 8.305 7.896 0.409 RESID 27 (I): N 123.643 123.643 119.135 4.508 RESID 27 (I): HA 3.601 3.601 3.864 -0.263 RESID 27 (I): C 177.716 177.716 179.361 -1.645 RESID 27 (I): CA 66.152 66.152 65.348 0.804 RESID 27 (I): CB 37.841 37.841 37.827 0.014 RESID 27 (I): H 8.488 8.488 8.527 -0.039 RESID 28 (Y): N 121.443 121.443 121.468 -0.025 RESID 28 (Y): HA 4.215 4.215 4.149 0.066 RESID 28 (Y): C 178.656 178.656 177.076 1.580 RESID 28 (Y): CA 61.443 61.443 61.629 -0.186 RESID 28 (Y): CB 37.834 37.834 38.339 -0.505 RESID 28 (Y): H 7.832 7.832 8.029 -0.197 RESID 29 (Q): N 115.999 115.999 117.101 -1.102 RESID 29 (Q): HA 3.861 3.861 3.855 0.006 RESID 29 (Q): C 178.537 178.537 177.757 0.780 RESID 29 (Q): CA 58.197 58.197 57.839 0.358 RESID 29 (Q): CB 29.288 29.288 28.564 0.724 RESID 29 (Q): H 8.965 8.965 8.145 0.820 RESID 30 (S): N 115.599 115.599 115.323 0.276 RESID 30 (S): HA 4.100 4.100 4.339 -0.239 RESID 30 (S): C 171.004 171.004 175.725 -4.721 RESID 30 (S): CA 61.818 61.818 61.168 0.650 RESID 30 (S): CB 63.196 63.196 63.421 -0.225 RESID 30 (S): H 7.643 7.643 8.013 -0.370 RESID 31 (R): N 114.000 114.000 120.240 -6.240 RESID 31 (R): HA 4.626 4.626 4.458 0.168 RESID 31 (R): C 176.556 176.556 176.395 0.161 RESID 31 (R): CA 55.010 55.010 57.273 -2.263 RESID 31 (R): CB 30.659 30.659 30.622 0.037 RESID 31 (R): H 6.987 6.987 7.469 -0.482 RESID 32 (K): N 120.507 120.507 120.788 -0.281 RESID 32 (K): HA 4.505 4.505 4.245 0.260 RESID 32 (K): C 176.577 176.577 174.856 1.721 RESID 32 (K): CA 54.191 54.191 56.330 -2.139 RESID 32 (K): CB 31.070 31.070 32.820 -1.750 RESID 32 (K): H 7.245 7.245 7.460 -0.215 RESID 33 (R): N 119.630 119.630 121.676 -2.046 RESID 33 (R): HA 4.476 4.476 4.336 0.140 RESID 33 (R): C 177.289 177.289 175.892 1.397 RESID 33 (R): CA 52.389 52.389 55.395 -3.006 RESID 33 (R): CB 27.343 27.343 33.028 -5.685 RESID 33 (R): H 8.831 8.831 7.970 0.861 RESID 34 (G): N 107.776 107.776 109.515 -1.739 RESID 34 (G): CA 45.913 45.913 45.686 0.227 RESID 34 (G): H 8.652 8.652 8.395 0.257 RESID 35 (I): HA 4.346 4.346 4.159 0.187 RESID 35 (I): C 175.624 175.624 176.415 -0.791 RESID 35 (I): CA 58.004 58.004 60.023 -2.019 RESID 35 (I): CB 38.883 38.883 39.357 -0.474 RESID 35 (I): H 6.841 6.841 7.322 -0.481 RESID 36 (L): N 128.200 128.200 123.660 4.540 RESID 36 (L): HA 3.940 3.940 4.073 -0.133 RESID 36 (L): C 177.994 177.994 178.885 -0.891 RESID 36 (L): CA 58.018 58.018 57.255 0.763 RESID 36 (L): CB 41.883 41.883 40.359 1.524 RESID 36 (L): H 8.518 8.518 8.562 -0.044 RESID 37 (E): N 118.515 118.515 118.190 0.325 RESID 37 (E): HA 3.540 3.540 3.946 -0.406 RESID 37 (E): C 179.332 179.332 178.770 0.562 RESID 37 (E): CA 61.507 61.507 59.827 1.680 RESID 37 (E): CB 27.735 27.735 28.445 -0.710 RESID 37 (E): H 9.964 9.964 8.269 1.695 RESID 38 (T): N 111.283 111.283 113.606 -2.323 RESID 38 (T): HA 3.867 3.867 4.120 -0.253 RESID 38 (T): C 175.061 175.061 175.952 -0.891 RESID 38 (T): CA 65.735 65.735 66.635 -0.900 RESID 38 (T): CB 67.623 67.623 68.223 -0.600 RESID 38 (T): H 6.425 6.425 7.722 -1.297 RESID 39 (D): N 124.325 124.325 123.445 0.880 RESID 39 (D): HA 4.513 4.513 4.476 0.037 RESID 39 (D): C 179.225 179.225 178.255 0.970 RESID 39 (D): CA 57.098 57.098 57.635 -0.537 RESID 39 (D): CB 41.883 41.883 40.894 0.989 RESID 39 (D): H 7.997 7.997 7.453 0.544 RESID 40 (L): N 118.757 118.757 118.674 0.083 RESID 40 (L): HA 4.011 4.011 4.137 -0.126 RESID 40 (L): C 180.528 180.528 179.308 1.220 RESID 40 (L): CA 58.092 58.092 57.320 0.772 RESID 40 (L): CB 41.798 41.798 41.682 0.116 RESID 40 (L): H 8.623 8.623 7.760 0.863 RESID 41 (L): N 119.923 119.923 121.399 -1.476 RESID 41 (L): HA 4.393 4.393 4.256 0.137 RESID 41 (L): C 177.631 177.631 178.648 -1.017 RESID 41 (L): CA 58.357 58.357 58.357 -0.000 RESID 41 (L): CB 43.339 43.339 41.904 1.435 RESID 41 (L): H 7.382 7.382 7.558 -0.176 RESID 42 (L): N 115.623 115.623 117.872 -2.249 RESID 42 (L): HA 4.273 4.273 3.972 0.301 RESID 42 (L): C 179.489 179.489 179.367 0.122 RESID 42 (L): CA 57.569 57.569 57.873 -0.304 RESID 42 (L): CB 40.484 40.484 41.584 -1.100 RESID 42 (L): H 8.963 8.963 8.304 0.659 RESID 43 (S): N 115.349 115.349 115.221 0.128 RESID 43 (S): HA 4.039 4.039 4.372 -0.333 RESID 43 (S): C 178.200 178.200 177.067 1.133 RESID 43 (S): CA 62.665 62.665 62.209 0.456 RESID 43 (S): CB 62.476 62.476 63.156 -0.680 RESID 43 (S): H 8.535 8.535 8.531 0.004 RESID 44 (G): N 110.034 110.034 109.850 0.184 RESID 44 (G): C 175.624 175.624 175.553 0.071 RESID 44 (G): CA 47.144 47.144 46.925 0.219 RESID 44 (G): H 7.812 7.812 8.108 -0.296 RESID 45 (F): N 125.487 125.487 122.306 3.181 RESID 45 (F): HA 2.938 2.938 3.234 -0.296 RESID 45 (F): C 177.482 177.482 176.171 1.311 RESID 45 (F): CA 61.245 61.245 60.398 0.847 RESID 45 (F): CB 39.919 39.919 38.551 1.368 RESID 45 (F): H 8.542 8.542 7.619 0.923 RESID 46 (A): N 121.034 121.034 121.383 -0.349 RESID 46 (A): HA 3.732 3.732 3.831 -0.099 RESID 46 (A): C 179.916 179.916 178.545 1.371 RESID 46 (A): CA 54.708 54.708 54.633 0.075 RESID 46 (A): CB 18.097 18.097 17.913 0.184 RESID 46 (A): H 9.262 9.262 7.904 1.358 RESID 47 (A): N 117.642 117.642 119.844 -2.202 RESID 47 (A): HA 3.971 3.971 4.079 -0.108 RESID 47 (A): C 178.250 178.250 178.378 -0.128 RESID 47 (A): CA 54.383 54.383 54.621 -0.238 RESID 47 (A): CB 18.201 18.201 18.519 -0.318 RESID 47 (A): H 7.481 7.481 7.721 -0.240 RESID 48 (K): N 115.388 115.388 116.883 -1.495 RESID 48 (K): HA 4.100 4.100 4.119 -0.019 RESID 48 (K): C 177.845 177.845 178.532 -0.687 RESID 48 (K): CA 57.760 57.760 58.331 -0.571 RESID 48 (K): CB 33.786 33.786 33.226 0.560 RESID 48 (K): H 7.056 7.056 7.425 -0.369 RESID 49 (Y): N 112.714 112.714 117.257 -4.543 RESID 49 (Y): HA 4.296 4.296 4.067 0.229 RESID 49 (Y): C 178.272 178.272 177.725 0.547 RESID 49 (Y): CA 60.123 60.123 60.889 -0.766 RESID 49 (Y): CB 40.260 40.260 37.901 2.359 RESID 49 (Y): H 7.941 7.941 7.870 0.071 RESID 50 (L): N 120.890 120.890 119.758 1.132 RESID 50 (L): HA 3.975 3.975 3.781 0.194 RESID 50 (L): C 180.108 180.108 178.736 1.372 RESID 50 (L): CA 59.709 59.709 58.775 0.934 RESID 50 (L): CB 40.837 40.837 41.284 -0.447 RESID 50 (L): H 7.945 7.945 7.901 0.044 RESID 51 (K): N 115.335 115.335 115.849 -0.514 RESID 51 (K): HA 3.858 3.858 3.996 -0.138 RESID 51 (K): C 176.051 176.051 177.666 -1.615 RESID 51 (K): CA 58.805 58.805 58.213 0.592 RESID 51 (K): CB 31.507 31.507 31.982 -0.475 RESID 51 (K): H 8.463 8.463 8.305 0.158 RESID 52 (K): N 115.175 115.175 116.392 -1.217 RESID 52 (K): HA 4.410 4.410 4.310 0.100 RESID 52 (K): C 176.777 176.777 177.056 -0.279 RESID 52 (K): CA 55.085 55.085 56.104 -1.019 RESID 52 (K): CB 33.116 33.116 33.612 -0.496 RESID 52 (K): H 7.232 7.232 7.557 -0.325 RESID 53 (M): N 120.127 120.127 119.774 0.353 RESID 53 (M): HA 4.485 4.485 4.446 0.039 RESID 53 (M): C 176.179 176.179 175.620 0.559 RESID 53 (M): CA 57.091 57.091 56.312 0.779 RESID 53 (M): CB 34.125 34.125 33.906 0.219 RESID 53 (M): H 7.175 7.175 7.652 -0.477 RESID 54 (N): N 120.819 120.819 121.457 -0.638 RESID 54 (N): HA 4.765 4.765 4.903 -0.138 RESID 54 (N): C 175.154 175.154 175.827 -0.673 RESID 54 (N): CA 50.941 50.941 53.143 -2.202 RESID 54 (N): CB 38.535 38.535 40.140 -1.605 RESID 54 (N): H 9.045 9.045 8.751 0.294 RESID 55 (E): N 116.971 116.971 122.257 -5.286 RESID 55 (E): HA 3.824 3.824 3.980 -0.156 RESID 55 (E): C 178.122 178.122 178.190 -0.068 RESID 55 (E): CA 61.252 61.252 60.556 0.696 RESID 55 (E): CB 29.669 29.669 29.491 0.178 RESID 55 (E): H 8.891 8.891 8.986 -0.095 RESID 56 (E): N 119.652 119.652 116.423 3.229 RESID 56 (E): HA 4.137 4.137 4.096 0.041 RESID 56 (E): C 179.937 179.937 179.053 0.884 RESID 56 (E): CA 59.816 59.816 59.216 0.600 RESID 56 (E): CB 29.082 29.082 28.913 0.169 RESID 56 (E): H 8.366 8.366 8.865 -0.499 RESID 57 (E): N 122.119 122.119 120.387 1.732 RESID 57 (E): HA 4.265 4.265 4.205 0.060 RESID 57 (E): C 179.332 179.332 179.397 -0.065 RESID 57 (E): CA 59.159 59.159 58.626 0.534 RESID 57 (E): CB 29.300 29.300 29.591 -0.291 RESID 57 (E): H 8.491 8.491 7.705 0.786 RESID 58 (L): N 119.424 119.424 119.550 -0.126 RESID 58 (L): HA 4.136 4.136 4.092 0.044 RESID 58 (L): C 179.218 179.218 179.323 -0.105 RESID 58 (L): CA 57.685 57.685 58.071 -0.386 RESID 58 (L): CB 41.850 41.850 41.299 0.551 RESID 58 (L): H 8.693 8.693 8.344 0.349 RESID 59 (E): N 118.813 118.813 118.383 0.430 RESID 59 (E): HA 4.300 4.300 4.004 0.296 RESID 59 (E): C 179.361 179.361 179.143 0.218 RESID 59 (E): CA 59.039 59.039 59.752 -0.713 RESID 59 (E): CB 29.105 29.105 29.187 -0.082 RESID 59 (E): H 8.009 8.009 8.017 -0.008 RESID 60 (E): N 121.472 121.472 120.227 1.245 RESID 60 (E): HA 4.256 4.256 4.212 0.044 RESID 60 (E): C 178.451 178.451 178.842 -0.391 RESID 60 (E): CA 59.649 59.649 59.245 0.404 RESID 60 (E): CB 29.764 29.764 29.427 0.337 RESID 60 (E): H 7.867 7.867 8.013 -0.146 RESID 61 (Y): N 121.955 121.955 120.946 1.009 RESID 61 (Y): HA 4.134 4.134 4.207 -0.073 RESID 61 (Y): C 176.278 176.278 177.331 -1.053 RESID 61 (Y): CA 62.171 62.171 61.451 0.720 RESID 61 (Y): CB 38.190 38.190 38.551 -0.361 RESID 61 (Y): H 8.675 8.675 8.280 0.395 RESID 62 (D): N 118.314 118.314 119.253 -0.939 RESID 62 (D): HA 4.263 4.263 4.232 0.031 RESID 62 (D): C 178.464 178.464 178.734 -0.270 RESID 62 (D): CA 56.745 56.745 57.875 -1.130 RESID 62 (D): CB 41.545 41.545 40.556 0.989 RESID 62 (D): H 8.481 8.481 8.204 0.277 RESID 63 (S): N 111.380 111.380 115.748 -4.368 RESID 63 (S): HA 4.361 4.361 4.234 0.127 RESID 63 (S): C 178.763 178.763 176.637 2.126 RESID 63 (S): CA 61.824 61.824 61.279 0.545 RESID 63 (S): CB 62.830 62.830 63.449 -0.619 RESID 63 (S): H 7.779 7.779 7.781 -0.002 RESID 64 (L): N 127.444 127.444 122.745 4.699 RESID 64 (L): HA 4.056 4.056 4.047 0.009 RESID 64 (L): C 177.688 177.688 177.975 -0.287 RESID 64 (L): CA 58.051 58.051 57.453 0.598 RESID 64 (L): CB 40.175 40.175 41.759 -1.584 RESID 64 (L): H 8.616 8.616 7.596 1.020 RESID 65 (L): N 114.503 114.503 118.742 -4.239 RESID 65 (L): HA 3.768 3.768 3.780 -0.012 RESID 65 (L): C 178.506 178.506 178.988 -0.482 RESID 65 (L): CA 56.365 56.365 57.637 -1.272 RESID 65 (L): CB 40.463 40.463 41.122 -0.659 RESID 65 (L): H 7.700 7.700 7.970 -0.270 RESID 66 (N): N 116.208 116.208 117.576 -1.368 RESID 66 (N): HA 4.739 4.739 4.549 0.190 RESID 66 (N): C 176.008 176.008 175.275 0.733 RESID 66 (N): CA 53.886 53.886 54.562 -0.676 RESID 66 (N): CB 39.259 39.259 38.944 0.315 RESID 66 (N): H 7.533 7.533 7.850 -0.317 RESID 67 (E): N 120.300 120.300 118.826 1.474 RESID 67 (E): HA 4.489 4.489 4.325 0.164 RESID 67 (E): C 175.410 175.410 175.123 0.287 RESID 67 (E): CA 54.966 54.966 55.768 -0.802 RESID 67 (E): CB 28.420 28.420 30.640 -2.220 RESID 67 (E): H 7.948 7.948 7.329 0.619 RESID 68 (L): N 120.037 120.037 123.019 -2.982 RESID 68 (L): HA 4.130 4.130 4.363 -0.233 RESID 68 (L): C 178.720 178.720 177.864 0.856 RESID 68 (L): CA 54.706 54.706 54.687 0.019 RESID 68 (L): CB 41.508 41.508 43.580 -2.072 RESID 68 (L): H 9.451 9.451 8.609 0.842 RESID 69 (D): N 120.774 120.774 126.024 -5.250 RESID 69 (D): HA 4.177 4.177 4.088 0.089 RESID 69 (D): C 179.446 179.446 177.887 1.559 RESID 69 (D): CA 58.637 58.637 57.199 1.438 RESID 69 (D): CB 40.854 40.854 39.821 1.033 RESID 69 (D): H 8.445 8.445 8.706 -0.261 RESID 70 (W): N 117.865 117.865 121.082 -3.217 RESID 70 (W): HA 4.118 4.118 3.954 0.164 RESID 70 (W): C 176.983 176.983 178.270 -1.287 RESID 70 (W): CA 60.103 60.103 59.748 0.355 RESID 70 (W): CB 28.391 28.391 29.153 -0.762 RESID 70 (W): H 8.809 8.809 7.941 0.868 RESID 71 (D): N 116.993 116.993 119.008 -2.015 RESID 71 (D): HA 3.862 3.862 4.078 -0.216 RESID 71 (D): C 175.218 175.218 177.878 -2.660 RESID 71 (D): CA 57.453 57.453 57.087 0.366 RESID 71 (D): CB 38.723 38.723 39.963 -1.240 RESID 71 (D): H 6.134 6.134 7.563 -1.429 RESID 72 (I): N 115.361 115.361 119.858 -4.497 RESID 72 (I): HA 2.872 2.872 3.291 -0.419 RESID 72 (I): C 177.097 177.097 177.753 -0.656 RESID 72 (I): CA 66.119 66.119 64.944 1.175 RESID 72 (I): CB 38.279 38.279 37.565 0.714 RESID 72 (I): H 7.302 7.302 7.252 0.050 RESID 73 (Y): N 116.121 116.121 120.232 -4.111 RESID 73 (Y): HA 3.741 3.741 3.927 -0.186 RESID 73 (Y): C 178.827 178.827 177.630 1.197 RESID 73 (Y): CA 62.150 62.150 62.176 -0.026 RESID 73 (Y): CB 38.172 38.172 38.434 -0.262 RESID 73 (Y): H 7.327 7.327 7.659 -0.332 RESID 74 (Y): N 121.029 121.029 118.654 2.375 RESID 74 (Y): HA 4.276 4.276 4.274 0.002 RESID 74 (Y): C 178.165 178.165 178.075 0.090 RESID 74 (Y): CA 59.277 59.277 59.397 -0.120 RESID 74 (Y): CB 35.784 35.784 37.622 -1.838 RESID 74 (Y): H 8.922 8.922 7.861 1.061 RESID 75 (W): N 121.118 121.118 118.637 2.481 RESID 75 (W): HA 4.755 4.755 4.173 0.582 RESID 75 (W): C 180.599 180.599 178.539 2.060 RESID 75 (W): CA 57.770 57.770 58.910 -1.140 RESID 75 (W): CB 28.411 28.411 28.061 0.350 RESID 75 (W): H 9.201 9.201 7.878 1.323 RESID 76 (A): N 122.129 122.129 118.997 3.132 RESID 76 (A): HA 3.956 3.956 4.291 -0.335 RESID 76 (A): C 177.546 177.546 177.925 -0.379 RESID 76 (A): CA 55.200 55.200 53.826 1.374 RESID 76 (A): CB 19.225 19.225 18.958 0.267 RESID 76 (A): H 8.761 8.761 7.653 1.108 RESID 77 (T): N 102.584 102.584 107.483 -4.899 RESID 77 (T): HA 4.192 4.192 4.306 -0.114 RESID 77 (T): C 173.425 173.425 174.828 -1.403 RESID 77 (T): CA 60.767 60.767 61.045 -0.278 RESID 77 (T): CB 69.573 69.573 69.367 0.206 RESID 77 (T): H 7.411 7.411 7.358 0.053 RESID 78 (K): N 116.069 116.069 116.060 0.009 RESID 78 (K): HA 2.830 2.830 3.172 -0.342 RESID 78 (K): C 174.514 174.514 175.137 -0.623 RESID 78 (K): CA 57.242 57.242 57.617 -0.375 RESID 78 (K): CB 28.333 28.333 30.002 -1.669 RESID 78 (K): H 7.420 7.420 7.611 -0.191 RESID 79 (N): N 120.318 120.318 119.041 1.277 RESID 79 (N): HA 4.797 4.797 4.764 0.033 RESID 79 (N): C 175.581 175.581 174.938 0.643 RESID 79 (N): CA 50.595 50.595 52.174 -1.579 RESID 79 (N): CB 36.999 36.999 36.647 0.352 RESID 79 (N): H 8.828 8.828 8.089 0.739 RESID 80 (F): N 120.545 120.545 119.712 0.833 RESID 80 (F): HA 4.869 4.869 4.813 0.056 RESID 80 (F): C 177.311 177.311 177.530 -0.219 RESID 80 (F): CA 56.745 56.745 59.490 -2.745 RESID 80 (F): CB 38.211 38.211 38.628 -0.417 RESID 80 (F): H 7.581 7.581 7.557 0.024 RESID 81 (K): N 118.568 118.568 118.130 0.438 RESID 81 (K): HA 4.061 4.061 4.123 -0.062 RESID 81 (K): C 177.845 177.845 177.851 -0.006 RESID 81 (K): CA 58.508 58.508 59.054 -0.546 RESID 81 (K): CB 32.091 32.091 31.796 0.295 RESID 81 (K): H 7.999 7.999 8.199 -0.200 RESID 82 (T): N 111.828 111.828 113.307 -1.479 RESID 82 (T): HA 4.098 4.098 4.185 -0.087 RESID 82 (T): C 174.556 174.556 175.125 -0.569 RESID 82 (T): CA 63.796 63.796 62.849 0.947 RESID 82 (T): CB 68.509 68.509 69.519 -1.010 RESID 82 (T): H 7.419 7.419 7.578 -0.159 RESID 83 (S): N 115.546 115.546 118.824 -3.278 RESID 83 (S): HA 5.000 5.000 5.103 -0.103 RESID 83 (S): C 170.371 170.371 172.609 -2.238 RESID 83 (S): CA 54.673 54.673 56.139 -1.466 RESID 83 (S): CB 63.763 63.763 64.745 -0.982 RESID 83 (S): H 7.312 7.312 7.641 -0.329 RESID 84 (P): HA 4.555 4.555 4.824 -0.269 RESID 84 (P): C 176.855 176.855 176.757 0.098 RESID 84 (P): CA 62.540 62.540 62.702 -0.162 RESID 84 (P): CB 32.083 32.083 32.443 -0.360 RESID 85 (L): N 125.147 125.147 123.022 2.125 RESID 85 (L): HA 3.813 3.813 4.229 -0.416 RESID 85 (L): C 175.168 175.168 175.318 -0.150 RESID 85 (L): CA 52.337 52.337 52.280 0.057 RESID 85 (L): CB 42.360 42.360 41.288 1.072 RESID 85 (L): H 8.171 8.171 8.445 -0.274 RESID 86 (P): HA 4.508 4.508 4.628 -0.120 RESID 86 (P): C 177.111 177.111 177.206 -0.095 RESID 86 (P): CA 62.261 62.261 62.176 0.085 RESID 86 (P): CB 32.775 32.775 33.241 -0.466 RESID 87 (D): N 123.224 123.224 120.351 2.873 RESID 87 (D): HA 4.155 4.155 4.208 -0.053 RESID 87 (D): C 178.392 178.392 177.053 1.339 RESID 87 (D): CA 57.499 57.499 57.376 0.123 RESID 87 (D): CB 40.120 40.120 40.530 -0.410 RESID 87 (D): H 8.649 8.649 8.616 0.033 RESID 88 (K): N 115.960 115.960 116.713 -0.753 RESID 88 (K): HA 3.831 3.831 3.802 0.029 RESID 88 (K): C 176.585 176.585 176.511 0.074 RESID 88 (K): CA 58.259 58.259 57.854 0.405 RESID 88 (K): CB 31.734 31.734 31.725 0.009 RESID 88 (K): H 8.344 8.344 8.045 0.299 RESID 89 (W): N 116.821 116.821 117.450 -0.629 RESID 89 (W): HA 4.814 4.814 4.681 0.133 RESID 89 (W): C 176.329 176.329 177.474 -1.145 RESID 89 (W): CA 56.147 56.147 56.723 -0.576 RESID 89 (W): CB 31.502 31.502 30.596 0.906 RESID 89 (W): H 7.145 7.145 7.226 -0.081 RESID 90 (A): N 122.680 122.680 122.588 0.092 RESID 90 (A): HA 3.866 3.866 4.147 -0.281 RESID 90 (A): C 177.965 177.965 176.517 1.448 RESID 90 (A): CA 54.711 54.711 53.587 1.124 RESID 90 (A): CB 18.379 18.379 18.125 0.254 RESID 90 (A): H 7.456 7.456 7.508 -0.052 RESID 91 (N): N 114.054 114.054 111.844 2.210 RESID 91 (N): HA 4.815 4.815 4.724 0.091 RESID 91 (N): C 174.727 174.727 174.724 0.003 RESID 91 (N): CA 52.389 52.389 52.135 0.254 RESID 91 (N): CB 38.707 38.707 39.021 -0.314 RESID 91 (N): H 8.318 8.318 8.072 0.246 RESID 92 (S): N 113.359 113.359 116.301 -2.942 RESID 92 (S): HA 4.649 4.649 4.587 0.062 RESID 92 (S): C 177.033 177.033 175.548 1.485 RESID 92 (S): CA 57.599 57.599 57.273 0.326 RESID 92 (S): CB 64.454 64.454 64.647 -0.193 RESID 92 (S): H 7.255 7.255 7.623 -0.368 RESID 93 (K): N 133.672 133.672 128.982 4.690 RESID 93 (K): HA 4.130 4.130 4.114 0.016 RESID 93 (K): C 178.763 178.763 178.185 0.578 RESID 93 (K): CA 59.129 59.129 59.178 -0.049 RESID 93 (K): CB 32.083 32.083 32.555 -0.472 RESID 93 (K): H 9.608 9.608 9.001 0.607 RESID 94 (L): N 122.086 122.086 120.998 1.088 RESID 94 (L): HA 4.351 4.351 4.141 0.210 RESID 94 (L): C 178.663 178.663 178.369 0.294 RESID 94 (L): CA 57.236 57.236 58.296 -1.060 RESID 94 (L): CB 41.161 41.161 41.906 -0.745 RESID 94 (L): H 8.000 8.000 7.898 0.102 RESID 95 (L): N 118.720 118.720 118.766 -0.046 RESID 95 (L): HA 3.925 3.925 3.854 0.071 RESID 95 (L): C 178.530 178.530 178.400 0.130 RESID 95 (L): CA 57.381 57.381 58.514 -1.133 RESID 95 (L): CB 40.924 40.924 41.666 -0.742 RESID 95 (L): H 7.997 7.997 7.746 0.251 RESID 96 (K): N 117.880 117.880 117.316 0.564 RESID 96 (K): HA 4.256 4.256 4.015 0.241 RESID 96 (K): C 179.147 179.147 179.238 -0.091 RESID 96 (K): CA 59.462 59.462 59.749 -0.287 RESID 96 (K): CB 31.920 31.920 32.023 -0.103 RESID 96 (K): H 7.341 7.341 7.612 -0.271 RESID 97 (Q): N 119.660 119.660 118.630 1.030 RESID 97 (Q): HA 4.194 4.194 4.264 -0.070 RESID 97 (Q): C 179.040 179.040 178.594 0.446 RESID 97 (Q): CA 59.082 59.082 58.538 0.545 RESID 97 (Q): CB 29.047 29.047 28.486 0.561 RESID 97 (Q): H 8.007 8.007 8.401 -0.394 RESID 98 (L): N 122.983 122.983 121.409 1.574 RESID 98 (L): HA 3.851 3.851 3.825 0.026 RESID 98 (L): C 178.841 178.841 178.761 0.080 RESID 98 (L): CA 58.081 58.081 57.598 0.483 RESID 98 (L): CB 41.896 41.896 41.389 0.507 RESID 98 (L): H 8.425 8.425 8.064 0.361 RESID 99 (Q): N 119.099 119.099 118.504 0.595 RESID 99 (Q): HA 4.640 4.640 4.013 0.627 RESID 99 (Q): C 179.660 179.660 178.769 0.891 RESID 99 (Q): CA 57.816 57.816 58.957 -1.141 RESID 99 (Q): CB 27.417 27.417 28.781 -1.364 RESID 99 (Q): H 8.594 8.594 7.834 0.760 RESID 100 (E): N 120.803 120.803 120.170 0.633 RESID 100 (E): HA 4.111 4.111 4.091 0.020 RESID 100 (E): C 178.870 178.870 178.986 -0.116 RESID 100 (E): CA 59.449 59.449 59.222 0.227 RESID 100 (E): CB 29.380 29.380 29.778 -0.398 RESID 100 (E): H 8.353 8.353 8.108 0.245 RESID 101 (F): N 120.752 120.752 120.491 0.261 RESID 101 (F): HA 4.473 4.473 4.397 0.076 RESID 101 (F): C 177.289 177.289 177.653 -0.364 RESID 101 (F): CA 61.117 61.117 60.724 0.393 RESID 101 (F): CB 39.703 39.703 39.597 0.106 RESID 101 (F): H 8.544 8.544 8.353 0.191 RESID 102 (S): N 112.889 112.889 113.363 -0.474 RESID 102 (S): HA 3.821 3.821 4.053 -0.232 RESID 102 (S): C 176.414 176.414 175.820 0.594 RESID 102 (S): CA 61.123 61.123 60.546 0.577 RESID 102 (S): CB 63.193 63.193 62.783 0.410 RESID 102 (S): H 8.314 8.314 8.153 0.161 RESID 103 (E): N 118.066 118.066 118.428 -0.362 RESID 103 (E): HA 4.114 4.114 4.261 -0.147 RESID 103 (E): C 177.375 177.375 177.247 0.128 RESID 103 (E): CA 57.801 57.801 58.168 -0.367 RESID 103 (E): CB 30.026 30.026 30.157 -0.131 RESID 103 (E): H 7.809 7.809 7.684 0.125 RESID 104 (N): N 117.241 117.241 115.032 2.209 RESID 104 (N): HA 4.647 4.647 4.932 -0.285 RESID 104 (N): C 175.752 175.752 176.477 -0.725 RESID 104 (N): CA 53.739 53.739 53.072 0.667 RESID 104 (N): CB 38.622 38.622 38.997 -0.375 RESID 104 (N): H 7.917 7.917 7.858 0.059 RESID 105 (K): N 121.903 121.903 120.729 1.174 RESID 105 (K): HA 4.068 4.068 3.863 0.205 RESID 105 (K): C 177.311 177.311 176.750 0.561 RESID 105 (K): CA 57.374 57.374 57.686 -0.312 RESID 105 (K): CB 32.037 32.037 31.199 0.838 RESID 105 (K): H 8.093 8.093 7.448 0.645 RESID 106 (E): N 119.595 119.595 117.285 2.310 RESID 106 (E): HA 4.269 4.269 4.464 -0.195 RESID 106 (E): C 176.585 176.585 176.290 0.295 RESID 106 (E): CA 56.691 56.691 56.752 -0.061 RESID 106 (E): CB 29.700 29.700 29.568 0.132 RESID 106 (E): H 8.200 8.200 8.383 -0.183 RESID 107 (K): N 120.538 120.538 118.818 1.720 RESID 107 (K): HA 4.267 4.267 4.369 -0.102 RESID 107 (K): C 176.435 176.435 176.466 -0.031 RESID 107 (K): CA 56.452 56.452 56.161 0.291 RESID 107 (K): CB 33.110 33.110 33.289 -0.179 RESID 107 (K): H 7.838 7.838 7.581 0.257 RESID 108 (E): N 122.869 122.869 119.814 3.055 RESID 108 (E): HA 4.317 4.317 4.364 -0.047 RESID 108 (E): C 175.403 175.403 176.948 -1.545 RESID 108 (E): CA 56.565 56.565 55.477 1.088 RESID 108 (E): CB 30.057 30.057 30.261 -0.204 RESID 108 (E): H 8.313 8.313 7.769 0.544 N HA C CA CB H RESID 11 (M): -3.001 -0.355 0.674 0.872 1.321 0.153 RESID 12 (I): -3.046 -0.221 0.243 -0.008 -0.372 -0.236 RESID 13 (K): -0.025 0.260 0.178 -0.523 -0.178 -0.218 RESID 14 (R): 0.838 0.317 0.256 -2.281 0.263 -0.190 RESID 15 (T): 6.460 0.018 0.438 -0.623 -0.119 0.582 RESID 16 (N): 2.478 -0.057 0.646 -0.422 -2.161 0.582 RESID 17 (E): 3.715 -0.195 -0.488 1.065 1.127 -0.309 RESID 18 (P): ----- 0.056 0.145 0.617 -0.286 ----- RESID 19 (L): 2.476 -0.083 0.261 1.033 0.636 0.170 RESID 20 (D): -2.504 -0.001 0.626 -0.837 -0.673 -0.027 RESID 21 (K): 1.771 0.031 -0.269 -0.686 -0.458 -0.118 RESID 22 (K): 3.241 -0.020 -0.723 0.356 0.375 0.787 RESID 23 (R): -1.873 -0.267 -1.111 1.143 0.179 0.523 RESID 24 (A): -2.585 -0.063 0.732 0.023 -0.242 -0.571 RESID 25 (R): 1.233 0.010 -0.777 0.155 -0.753 0.378 RESID 26 (L): -0.717 -0.047 1.279 -0.033 -0.613 0.409 RESID 27 (I): 4.508 -0.263 -1.645 0.804 0.014 -0.039 RESID 28 (Y): -0.025 0.066 1.580 -0.186 -0.505 -0.197 RESID 29 (Q): -1.102 0.006 0.780 0.358 0.724 0.820 RESID 30 (S): 0.276 -0.239 -4.721 0.650 -0.225 -0.370 RESID 31 (R): -6.240 0.168 0.161 -2.263 0.037 -0.482 RESID 32 (K): -0.281 0.260 1.721 -2.139 -1.750 -0.215 RESID 33 (R): -2.046 0.140 1.397 -3.006 -5.685 0.861 RESID 34 (G): -1.739 ----- ----- 0.227 ----- 0.257 RESID 35 (I): ----- 0.187 -0.791 -2.019 -0.474 -0.481 RESID 36 (L): 4.540 -0.133 -0.891 0.763 1.524 -0.044 RESID 37 (E): 0.325 -0.406 0.562 1.680 -0.710 1.695 RESID 38 (T): -2.323 -0.253 -0.891 -0.900 -0.600 -1.297 RESID 39 (D): 0.880 0.037 0.970 -0.537 0.989 0.544 RESID 40 (L): 0.083 -0.126 1.220 0.772 0.116 0.863 RESID 41 (L): -1.476 0.137 -1.017 -0.000 1.435 -0.176 RESID 42 (L): -2.249 0.301 0.122 -0.304 -1.100 0.659 RESID 43 (S): 0.128 -0.333 1.133 0.456 -0.680 0.004 RESID 44 (G): 0.184 ----- 0.071 0.219 ----- -0.296 RESID 45 (F): 3.181 -0.296 1.311 0.847 1.368 0.923 RESID 46 (A): -0.349 -0.099 1.371 0.075 0.184 1.358 RESID 47 (A): -2.202 -0.108 -0.128 -0.238 -0.318 -0.240 RESID 48 (K): -1.495 -0.019 -0.687 -0.571 0.560 -0.369 RESID 49 (Y): -4.543 0.229 0.547 -0.766 2.359 0.071 RESID 50 (L): 1.132 0.194 1.372 0.934 -0.447 0.044 RESID 51 (K): -0.514 -0.138 -1.615 0.592 -0.475 0.158 RESID 52 (K): -1.217 0.100 -0.279 -1.019 -0.496 -0.325 RESID 53 (M): 0.353 0.039 0.559 0.779 0.219 -0.477 RESID 54 (N): -0.638 -0.138 -0.673 -2.202 -1.605 0.294 RESID 55 (E): -5.286 -0.156 -0.068 0.696 0.178 -0.095 RESID 56 (E): 3.229 0.041 0.884 0.600 0.169 -0.499 RESID 57 (E): 1.732 0.060 -0.065 0.534 -0.291 0.786 RESID 58 (L): -0.126 0.044 -0.105 -0.386 0.551 0.349 RESID 59 (E): 0.430 0.296 0.218 -0.713 -0.082 -0.008 RESID 60 (E): 1.245 0.044 -0.391 0.404 0.337 -0.146 RESID 61 (Y): 1.009 -0.073 -1.053 0.720 -0.361 0.395 RESID 62 (D): -0.939 0.031 -0.270 -1.130 0.989 0.277 RESID 63 (S): -4.368 0.127 2.126 0.545 -0.619 -0.002 RESID 64 (L): 4.699 0.009 -0.287 0.598 -1.584 1.020 RESID 65 (L): -4.239 -0.012 -0.482 -1.272 -0.659 -0.270 RESID 66 (N): -1.368 0.190 0.733 -0.676 0.315 -0.317 RESID 67 (E): 1.474 0.164 0.287 -0.802 -2.220 0.619 RESID 68 (L): -2.982 -0.233 0.856 0.019 -2.072 0.842 RESID 69 (D): -5.250 0.089 1.559 1.438 1.033 -0.261 RESID 70 (W): -3.217 0.164 -1.287 0.355 -0.762 0.868 RESID 71 (D): -2.015 -0.216 -2.660 0.366 -1.240 -1.429 RESID 72 (I): -4.497 -0.419 -0.656 1.175 0.714 0.050 RESID 73 (Y): -4.111 -0.186 1.197 -0.026 -0.262 -0.332 RESID 74 (Y): 2.375 0.002 0.090 -0.120 -1.838 1.061 RESID 75 (W): 2.481 0.582 2.060 -1.140 0.350 1.323 RESID 76 (A): 3.132 -0.335 -0.379 1.374 0.267 1.108 RESID 77 (T): -4.899 -0.114 -1.403 -0.278 0.206 0.053 RESID 78 (K): 0.009 -0.342 -0.623 -0.375 -1.669 -0.191 RESID 79 (N): 1.277 0.033 0.643 -1.579 0.352 0.739 RESID 80 (F): 0.833 0.056 -0.219 -2.745 -0.417 0.024 RESID 81 (K): 0.438 -0.062 -0.006 -0.546 0.295 -0.200 RESID 82 (T): -1.479 -0.087 -0.569 0.947 -1.010 -0.159 RESID 83 (S): -3.278 -0.103 -2.238 -1.466 -0.982 -0.329 RESID 84 (P): ----- -0.269 0.098 -0.162 -0.360 ----- RESID 85 (L): 2.125 -0.416 -0.150 0.057 1.072 -0.274 RESID 86 (P): ----- -0.120 -0.095 0.085 -0.466 ----- RESID 87 (D): 2.873 -0.053 1.339 0.123 -0.410 0.033 RESID 88 (K): -0.753 0.029 0.074 0.405 0.009 0.299 RESID 89 (W): -0.629 0.133 -1.145 -0.576 0.906 -0.081 RESID 90 (A): 0.092 -0.281 1.448 1.124 0.254 -0.052 RESID 91 (N): 2.210 0.091 0.003 0.254 -0.314 0.246 RESID 92 (S): -2.942 0.062 1.485 0.326 -0.193 -0.368 RESID 93 (K): 4.690 0.016 0.578 -0.049 -0.472 0.607 RESID 94 (L): 1.088 0.210 0.294 -1.060 -0.745 0.102 RESID 95 (L): -0.046 0.071 0.130 -1.133 -0.742 0.251 RESID 96 (K): 0.564 0.241 -0.091 -0.287 -0.103 -0.271 RESID 97 (Q): 1.030 -0.070 0.446 0.545 0.561 -0.394 RESID 98 (L): 1.574 0.026 0.080 0.483 0.507 0.361 RESID 99 (Q): 0.595 0.627 0.891 -1.141 -1.364 0.760 RESID 100 (E): 0.633 0.020 -0.116 0.227 -0.398 0.245 RESID 101 (F): 0.261 0.076 -0.364 0.393 0.106 0.191 RESID 102 (S): -0.474 -0.232 0.594 0.577 0.410 0.161 RESID 103 (E): -0.362 -0.147 0.128 -0.367 -0.131 0.125 RESID 104 (N): 2.209 -0.285 -0.725 0.667 -0.375 0.059 RESID 105 (K): 1.174 0.205 0.561 -0.312 0.838 0.645 RESID 106 (E): 2.310 -0.195 0.295 -0.061 0.132 -0.183 RESID 107 (K): 1.720 -0.102 -0.031 0.291 -0.179 0.257 RESID 108 (E): 3.055 -0.047 -1.545 1.088 -0.204 0.544 DATA CS_STAT_INFO N RMS: 2.525 ppm Count: 94 Average Difference: 0.054 +/- 2.537 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 101 Average Difference: 0.023 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 98 Average Difference: -0.063 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 99 Average Difference: 0.089 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 97 Average Difference: 0.182 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 95 Average Difference: -0.147 +/- 0.528 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.866 -0.224 RESID 10 (H): C 174.891 174.891 174.468 0.423 RESID 10 (H): CA 56.030 56.030 55.616 0.414 RESID 10 (H): CB 30.113 30.113 30.422 -0.309 RESID 11 (M): N 121.211 121.211 121.966 -0.755 RESID 11 (M): HA 4.417 4.417 4.528 -0.111 RESID 11 (M): C 175.709 175.709 176.490 -0.781 RESID 11 (M): CA 55.405 55.405 54.225 1.180 RESID 11 (M): CB 32.776 32.776 33.057 -0.281 RESID 11 (M): H 8.179 8.179 8.376 -0.197 RESID 12 (I): N 122.511 122.511 123.047 -0.536 RESID 12 (I): HA 4.123 4.123 4.134 -0.011 RESID 12 (I): C 175.809 175.809 176.220 -0.411 RESID 12 (I): CA 60.802 60.802 60.783 0.019 RESID 12 (I): CB 38.531 38.531 37.193 1.338 RESID 12 (I): H 8.088 8.088 8.247 -0.159 RESID 13 (K): N 126.072 126.072 129.306 -3.234 RESID 13 (K): HA 4.328 4.328 4.258 0.070 RESID 13 (K): C 176.108 176.108 176.658 -0.550 RESID 13 (K): CA 56.053 56.053 56.623 -0.570 RESID 13 (K): CB 32.915 32.915 30.816 2.099 RESID 13 (K): H 8.381 8.381 8.676 -0.295 RESID 14 (R): N 123.714 123.714 124.699 -0.985 RESID 14 (R): HA 4.444 4.444 4.134 0.310 RESID 14 (R): C 176.428 176.428 176.121 0.307 RESID 14 (R): CA 55.742 55.742 57.876 -2.134 RESID 14 (R): CB 30.781 30.781 30.702 0.079 RESID 14 (R): H 8.484 8.484 8.437 0.047 RESID 15 (T): N 115.338 115.338 112.162 3.176 RESID 15 (T): HA 4.367 4.367 4.410 -0.043 RESID 15 (T): C 174.172 174.172 173.886 0.286 RESID 15 (T): CA 61.501 61.501 61.379 0.122 RESID 15 (T): CB 69.868 69.868 70.058 -0.190 RESID 15 (T): H 8.279 8.279 7.879 0.400 RESID 16 (N): N 120.727 120.727 122.637 -1.910 RESID 16 (N): HA 4.678 4.678 4.708 -0.030 RESID 16 (N): C 174.482 174.482 174.534 -0.052 RESID 16 (N): CA 53.072 53.072 53.490 -0.418 RESID 16 (N): CB 38.381 38.381 39.137 -0.756 RESID 16 (N): H 8.612 8.612 8.512 0.100 RESID 17 (E): N 123.790 123.790 123.705 0.085 RESID 17 (E): HA 4.601 4.601 4.124 0.477 RESID 17 (E): C 173.823 173.823 174.576 -0.753 RESID 17 (E): CA 53.965 53.965 56.005 -2.040 RESID 17 (E): CB 31.763 31.763 29.704 2.059 RESID 17 (E): H 8.113 8.113 8.566 -0.453 RESID 18 (P): HA 4.515 4.515 4.428 0.087 RESID 18 (P): C 177.709 177.709 177.057 0.652 RESID 18 (P): CA 62.765 62.765 62.107 0.658 RESID 18 (P): CB 32.481 32.481 32.400 0.081 RESID 19 (L): N 123.760 123.760 122.210 1.550 RESID 19 (L): HA 4.006 4.006 4.096 -0.090 RESID 19 (L): C 178.307 178.307 178.208 0.099 RESID 19 (L): CA 58.463 58.463 57.978 0.485 RESID 19 (L): CB 41.798 41.798 41.262 0.536 RESID 19 (L): H 8.720 8.720 8.505 0.215 RESID 20 (D): N 115.650 115.650 118.446 -2.796 RESID 20 (D): HA 4.361 4.361 4.413 -0.052 RESID 20 (D): C 179.531 179.531 178.458 1.073 RESID 20 (D): CA 57.087 57.087 57.668 -0.581 RESID 20 (D): CB 39.321 39.321 40.275 -0.954 RESID 20 (D): H 8.829 8.829 8.825 0.004 RESID 21 (K): N 121.462 121.462 120.110 1.352 RESID 21 (K): HA 4.132 4.132 4.103 0.029 RESID 21 (K): C 178.421 178.421 178.523 -0.102 RESID 21 (K): CA 58.283 58.283 58.831 -0.548 RESID 21 (K): CB 31.980 31.980 32.399 -0.419 RESID 21 (K): H 7.352 7.352 8.232 -0.880 RESID 22 (K): N 123.296 123.296 120.327 2.969 RESID 22 (K): HA 3.990 3.990 4.039 -0.049 RESID 22 (K): C 178.179 178.179 178.246 -0.067 RESID 22 (K): CA 59.854 59.854 59.601 0.253 RESID 22 (K): CB 32.787 32.787 32.438 0.349 RESID 22 (K): H 8.407 8.407 8.304 0.103 RESID 23 (R): N 116.950 116.950 119.312 -2.362 RESID 23 (R): HA 3.734 3.734 3.992 -0.258 RESID 23 (R): C 177.460 177.460 178.432 -0.972 RESID 23 (R): CA 60.505 60.505 59.469 1.036 RESID 23 (R): CB 30.267 30.267 30.200 0.067 RESID 23 (R): H 8.594 8.594 8.103 0.491 RESID 24 (A): N 118.391 118.391 120.641 -2.250 RESID 24 (A): HA 4.044 4.044 4.136 -0.092 RESID 24 (A): C 180.514 180.514 179.740 0.774 RESID 24 (A): CA 55.069 55.069 55.046 0.023 RESID 24 (A): CB 17.934 17.934 18.155 -0.221 RESID 24 (A): H 7.505 7.505 7.902 -0.397 RESID 25 (R): N 120.413 120.413 119.440 0.973 RESID 25 (R): HA 4.207 4.207 4.209 -0.002 RESID 25 (R): C 178.058 178.058 178.815 -0.757 RESID 25 (R): CA 59.393 59.393 58.796 0.597 RESID 25 (R): CB 29.612 29.612 30.139 -0.527 RESID 25 (R): H 8.291 8.291 7.809 0.482 RESID 26 (L): N 119.205 119.205 120.132 -0.927 RESID 26 (L): HA 4.145 4.145 4.180 -0.035 RESID 26 (L): C 180.642 180.642 179.342 1.300 RESID 26 (L): CA 57.775 57.775 57.884 -0.109 RESID 26 (L): CB 41.700 41.700 42.114 -0.414 RESID 26 (L): H 8.305 8.305 8.193 0.112 RESID 27 (I): N 123.643 123.643 119.408 4.235 RESID 27 (I): HA 3.601 3.601 3.777 -0.176 RESID 27 (I): C 177.716 177.716 178.644 -0.928 RESID 27 (I): CA 66.152 66.152 65.328 0.824 RESID 27 (I): CB 37.841 37.841 37.857 -0.016 RESID 27 (I): H 8.488 8.488 7.848 0.640 RESID 28 (Y): N 121.443 121.443 120.299 1.144 RESID 28 (Y): HA 4.215 4.215 3.994 0.221 RESID 28 (Y): C 178.656 178.656 177.474 1.182 RESID 28 (Y): CA 61.443 61.443 61.884 -0.441 RESID 28 (Y): CB 37.834 37.834 38.216 -0.382 RESID 28 (Y): H 7.832 7.832 8.138 -0.306 RESID 29 (Q): N 115.999 115.999 115.783 0.216 RESID 29 (Q): HA 3.861 3.861 3.724 0.137 RESID 29 (Q): C 178.537 178.537 177.566 0.971 RESID 29 (Q): CA 58.197 58.197 57.782 0.415 RESID 29 (Q): CB 29.288 29.288 28.673 0.615 RESID 29 (Q): H 8.965 8.965 7.823 1.142 RESID 30 (S): N 115.599 115.599 113.590 2.009 RESID 30 (S): HA 4.100 4.100 4.346 -0.246 RESID 30 (S): C 171.004 171.004 175.869 -4.865 RESID 30 (S): CA 61.818 61.818 60.749 1.069 RESID 30 (S): CB 63.196 63.196 64.022 -0.826 RESID 30 (S): H 7.643 7.643 7.538 0.105 RESID 31 (R): N 114.000 114.000 120.138 -6.138 RESID 31 (R): HA 4.626 4.626 4.217 0.409 RESID 31 (R): C 176.556 176.556 176.453 0.103 RESID 31 (R): CA 55.010 55.010 57.362 -2.352 RESID 31 (R): CB 30.659 30.659 30.773 -0.114 RESID 31 (R): H 6.987 6.987 7.577 -0.590 RESID 32 (K): N 120.507 120.507 120.321 0.186 RESID 32 (K): HA 4.505 4.505 4.327 0.178 RESID 32 (K): C 176.577 176.577 175.314 1.263 RESID 32 (K): CA 54.191 54.191 56.108 -1.917 RESID 32 (K): CB 31.070 31.070 33.053 -1.983 RESID 32 (K): H 7.245 7.245 7.238 0.007 RESID 33 (R): N 119.630 119.630 124.156 -4.526 RESID 33 (R): HA 4.476 4.476 4.464 0.012 RESID 33 (R): C 177.289 177.289 176.105 1.184 RESID 33 (R): CA 52.389 52.389 54.354 -1.965 RESID 33 (R): CB 27.343 27.343 33.696 -6.353 RESID 33 (R): H 8.831 8.831 7.955 0.876 RESID 34 (G): N 107.776 107.776 109.662 -1.886 RESID 34 (G): CA 45.913 45.913 45.758 0.155 RESID 34 (G): H 8.652 8.652 8.375 0.277 RESID 35 (I): HA 4.346 4.346 4.079 0.267 RESID 35 (I): C 175.624 175.624 176.153 -0.529 RESID 35 (I): CA 58.004 58.004 58.275 -0.271 RESID 35 (I): CB 38.883 38.883 38.125 0.758 RESID 35 (I): H 6.841 6.841 7.686 -0.845 RESID 36 (L): N 128.200 128.200 127.664 0.536 RESID 36 (L): HA 3.940 3.940 3.934 0.006 RESID 36 (L): C 177.994 177.994 178.983 -0.989 RESID 36 (L): CA 58.018 58.018 58.498 -0.480 RESID 36 (L): CB 41.883 41.883 40.901 0.982 RESID 36 (L): H 8.518 8.518 8.624 -0.106 RESID 37 (E): N 118.515 118.515 117.779 0.736 RESID 37 (E): HA 3.540 3.540 4.024 -0.484 RESID 37 (E): C 179.332 179.332 178.626 0.706 RESID 37 (E): CA 61.507 61.507 59.195 2.312 RESID 37 (E): CB 27.735 27.735 28.476 -0.740 RESID 37 (E): H 9.964 9.964 8.546 1.418 RESID 38 (T): N 111.283 111.283 114.880 -3.597 RESID 38 (T): HA 3.867 3.867 4.003 -0.136 RESID 38 (T): C 175.061 175.061 176.044 -0.983 RESID 38 (T): CA 65.735 65.735 66.810 -1.075 RESID 38 (T): CB 67.623 67.623 68.213 -0.590 RESID 38 (T): H 6.425 6.425 7.697 -1.272 RESID 39 (D): N 124.325 124.325 123.138 1.187 RESID 39 (D): HA 4.513 4.513 4.397 0.116 RESID 39 (D): C 179.225 179.225 178.326 0.899 RESID 39 (D): CA 57.098 57.098 57.460 -0.362 RESID 39 (D): CB 41.883 41.883 40.920 0.963 RESID 39 (D): H 7.997 7.997 7.915 0.082 RESID 40 (L): N 118.757 118.757 119.282 -0.525 RESID 40 (L): HA 4.011 4.011 4.142 -0.131 RESID 40 (L): C 180.528 180.528 179.447 1.081 RESID 40 (L): CA 58.092 58.092 57.361 0.731 RESID 40 (L): CB 41.798 41.798 41.856 -0.058 RESID 40 (L): H 8.623 8.623 7.908 0.715 RESID 41 (L): N 119.923 119.923 121.460 -1.537 RESID 41 (L): HA 4.393 4.393 4.362 0.031 RESID 41 (L): C 177.631 177.631 178.410 -0.779 RESID 41 (L): CA 58.357 58.357 58.345 0.012 RESID 41 (L): CB 43.339 43.339 41.915 1.424 RESID 41 (L): H 7.382 7.382 7.668 -0.286 RESID 42 (L): N 115.623 115.623 117.560 -1.937 RESID 42 (L): HA 4.273 4.273 4.048 0.225 RESID 42 (L): C 179.489 179.489 179.318 0.171 RESID 42 (L): CA 57.569 57.569 57.672 -0.103 RESID 42 (L): CB 40.484 40.484 41.382 -0.898 RESID 42 (L): H 8.963 8.963 8.111 0.852 RESID 43 (S): N 115.349 115.349 115.384 -0.035 RESID 43 (S): HA 4.039 4.039 4.205 -0.166 RESID 43 (S): C 178.200 178.200 176.945 1.255 RESID 43 (S): CA 62.665 62.665 61.811 0.854 RESID 43 (S): CB 62.476 62.476 62.992 -0.516 RESID 43 (S): H 8.535 8.535 8.692 -0.157 RESID 44 (G): N 110.034 110.034 108.581 1.453 RESID 44 (G): C 175.624 175.624 175.656 -0.032 RESID 44 (G): CA 47.144 47.144 46.745 0.399 RESID 44 (G): H 7.812 7.812 7.756 0.056 RESID 45 (F): N 125.487 125.487 122.348 3.139 RESID 45 (F): HA 2.938 2.938 3.296 -0.358 RESID 45 (F): C 177.482 177.482 176.309 1.173 RESID 45 (F): CA 61.245 61.245 60.699 0.546 RESID 45 (F): CB 39.919 39.919 38.766 1.153 RESID 45 (F): H 8.542 8.542 7.624 0.918 RESID 46 (A): N 121.034 121.034 121.253 -0.219 RESID 46 (A): HA 3.732 3.732 3.698 0.034 RESID 46 (A): C 179.916 179.916 178.502 1.414 RESID 46 (A): CA 54.708 54.708 54.579 0.129 RESID 46 (A): CB 18.097 18.097 18.204 -0.107 RESID 46 (A): H 9.262 9.262 7.751 1.511 RESID 47 (A): N 117.642 117.642 119.749 -2.107 RESID 47 (A): HA 3.971 3.971 4.010 -0.039 RESID 47 (A): C 178.250 178.250 178.835 -0.585 RESID 47 (A): CA 54.383 54.383 54.856 -0.473 RESID 47 (A): CB 18.201 18.201 18.531 -0.330 RESID 47 (A): H 7.481 7.481 7.697 -0.216 RESID 48 (K): N 115.388 115.388 117.810 -2.422 RESID 48 (K): HA 4.100 4.100 4.004 0.096 RESID 48 (K): C 177.845 177.845 178.931 -1.086 RESID 48 (K): CA 57.760 57.760 58.745 -0.985 RESID 48 (K): CB 33.786 33.786 32.706 1.080 RESID 48 (K): H 7.056 7.056 7.360 -0.304 RESID 49 (Y): N 112.714 112.714 118.041 -5.327 RESID 49 (Y): HA 4.296 4.296 4.049 0.247 RESID 49 (Y): C 178.272 178.272 178.121 0.151 RESID 49 (Y): CA 60.123 60.123 61.396 -1.273 RESID 49 (Y): CB 40.260 40.260 37.967 2.293 RESID 49 (Y): H 7.941 7.941 7.955 -0.014 RESID 50 (L): N 120.890 120.890 119.140 1.750 RESID 50 (L): HA 3.975 3.975 3.790 0.185 RESID 50 (L): C 180.108 180.108 178.592 1.516 RESID 50 (L): CA 59.709 59.709 58.475 1.234 RESID 50 (L): CB 40.837 40.837 41.038 -0.202 RESID 50 (L): H 7.945 7.945 7.867 0.078 RESID 51 (K): N 115.335 115.335 118.269 -2.934 RESID 51 (K): HA 3.858 3.858 3.953 -0.095 RESID 51 (K): C 176.051 176.051 177.587 -1.536 RESID 51 (K): CA 58.805 58.805 58.881 -0.076 RESID 51 (K): CB 31.507 31.507 32.170 -0.663 RESID 51 (K): H 8.463 8.463 8.397 0.066 RESID 52 (K): N 115.175 115.175 113.879 1.296 RESID 52 (K): HA 4.410 4.410 4.274 0.136 RESID 52 (K): C 176.777 176.777 177.291 -0.514 RESID 52 (K): CA 55.085 55.085 55.988 -0.903 RESID 52 (K): CB 33.116 33.116 32.873 0.243 RESID 52 (K): H 7.232 7.232 7.523 -0.291 RESID 53 (M): N 120.127 120.127 122.097 -1.970 RESID 53 (M): HA 4.485 4.485 4.271 0.214 RESID 53 (M): C 176.179 176.179 174.896 1.283 RESID 53 (M): CA 57.091 57.091 56.143 0.948 RESID 53 (M): CB 34.125 34.125 34.140 -0.015 RESID 53 (M): H 7.175 7.175 7.615 -0.440 RESID 54 (N): N 120.819 120.819 123.196 -2.377 RESID 54 (N): HA 4.765 4.765 4.631 0.134 RESID 54 (N): C 175.154 175.154 176.376 -1.222 RESID 54 (N): CA 50.941 50.941 53.295 -2.354 RESID 54 (N): CB 38.535 38.535 40.296 -1.761 RESID 54 (N): H 9.045 9.045 8.472 0.573 RESID 55 (E): N 116.971 116.971 122.534 -5.563 RESID 55 (E): HA 3.824 3.824 3.957 -0.133 RESID 55 (E): C 178.122 178.122 178.609 -0.487 RESID 55 (E): CA 61.252 61.252 60.639 0.613 RESID 55 (E): CB 29.669 29.669 29.458 0.211 RESID 55 (E): H 8.891 8.891 8.970 -0.079 RESID 56 (E): N 119.652 119.652 118.742 0.910 RESID 56 (E): HA 4.137 4.137 4.097 0.040 RESID 56 (E): C 179.937 179.937 179.233 0.704 RESID 56 (E): CA 59.816 59.816 59.672 0.144 RESID 56 (E): CB 29.082 29.082 29.321 -0.239 RESID 56 (E): H 8.366 8.366 8.628 -0.262 RESID 57 (E): N 122.119 122.119 119.511 2.608 RESID 57 (E): HA 4.265 4.265 4.202 0.063 RESID 57 (E): C 179.332 179.332 179.068 0.264 RESID 57 (E): CA 59.159 59.159 58.860 0.299 RESID 57 (E): CB 29.300 29.300 29.323 -0.023 RESID 57 (E): H 8.491 8.491 8.523 -0.032 RESID 58 (L): N 119.424 119.424 119.311 0.113 RESID 58 (L): HA 4.136 4.136 4.159 -0.023 RESID 58 (L): C 179.218 179.218 179.301 -0.083 RESID 58 (L): CA 57.685 57.685 58.309 -0.624 RESID 58 (L): CB 41.850 41.850 41.908 -0.059 RESID 58 (L): H 8.693 8.693 8.268 0.425 RESID 59 (E): N 118.813 118.813 118.206 0.607 RESID 59 (E): HA 4.300 4.300 4.092 0.208 RESID 59 (E): C 179.361 179.361 179.179 0.182 RESID 59 (E): CA 59.039 59.039 59.304 -0.265 RESID 59 (E): CB 29.105 29.105 29.128 -0.024 RESID 59 (E): H 8.009 8.009 7.858 0.151 RESID 60 (E): N 121.472 121.472 120.840 0.632 RESID 60 (E): HA 4.256 4.256 4.172 0.084 RESID 60 (E): C 178.451 178.451 178.593 -0.142 RESID 60 (E): CA 59.649 59.649 58.683 0.966 RESID 60 (E): CB 29.764 29.764 29.441 0.323 RESID 60 (E): H 7.867 7.867 7.726 0.141 RESID 61 (Y): N 121.955 121.955 120.106 1.849 RESID 61 (Y): HA 4.134 4.134 4.383 -0.249 RESID 61 (Y): C 176.278 176.278 177.491 -1.213 RESID 61 (Y): CA 62.171 62.171 61.222 0.949 RESID 61 (Y): CB 38.190 38.190 38.799 -0.609 RESID 61 (Y): H 8.675 8.675 8.187 0.488 RESID 62 (D): N 118.314 118.314 119.040 -0.726 RESID 62 (D): HA 4.263 4.263 4.277 -0.014 RESID 62 (D): C 178.464 178.464 178.596 -0.132 RESID 62 (D): CA 56.745 56.745 57.718 -0.973 RESID 62 (D): CB 41.545 41.545 40.663 0.882 RESID 62 (D): H 8.481 8.481 8.126 0.355 RESID 63 (S): N 111.380 111.380 115.669 -4.289 RESID 63 (S): HA 4.361 4.361 4.208 0.153 RESID 63 (S): C 178.763 178.763 176.942 1.821 RESID 63 (S): CA 61.824 61.824 61.417 0.407 RESID 63 (S): CB 62.830 62.830 63.352 -0.522 RESID 63 (S): H 7.779 7.779 7.735 0.044 RESID 64 (L): N 127.444 127.444 123.476 3.968 RESID 64 (L): HA 4.056 4.056 4.316 -0.260 RESID 64 (L): C 177.688 177.688 177.396 0.292 RESID 64 (L): CA 58.051 58.051 57.577 0.474 RESID 64 (L): CB 40.175 40.175 41.862 -1.687 RESID 64 (L): H 8.616 8.616 7.555 1.061 RESID 65 (L): N 114.503 114.503 115.069 -0.566 RESID 65 (L): HA 3.768 3.768 3.967 -0.199 RESID 65 (L): C 178.506 178.506 177.759 0.747 RESID 65 (L): CA 56.365 56.365 56.438 -0.073 RESID 65 (L): CB 40.463 40.463 41.247 -0.784 RESID 65 (L): H 7.700 7.700 7.435 0.265 RESID 66 (N): N 116.208 116.208 114.643 1.565 RESID 66 (N): HA 4.739 4.739 4.770 -0.031 RESID 66 (N): C 176.008 176.008 175.627 0.381 RESID 66 (N): CA 53.886 53.886 53.740 0.145 RESID 66 (N): CB 39.259 39.259 39.166 0.093 RESID 66 (N): H 7.533 7.533 7.672 -0.139 RESID 67 (E): N 120.300 120.300 119.958 0.342 RESID 67 (E): HA 4.489 4.489 4.523 -0.034 RESID 67 (E): C 175.410 175.410 176.125 -0.715 RESID 67 (E): CA 54.966 54.966 55.366 -0.400 RESID 67 (E): CB 28.420 28.420 30.749 -2.329 RESID 67 (E): H 7.948 7.948 7.563 0.385 RESID 68 (L): N 120.037 120.037 122.015 -1.978 RESID 68 (L): HA 4.130 4.130 4.291 -0.161 RESID 68 (L): C 178.720 178.720 177.806 0.914 RESID 68 (L): CA 54.706 54.706 54.904 -0.198 RESID 68 (L): CB 41.508 41.508 41.944 -0.436 RESID 68 (L): H 9.451 9.451 8.487 0.964 RESID 69 (D): N 120.774 120.774 125.478 -4.704 RESID 69 (D): HA 4.177 4.177 4.167 0.010 RESID 69 (D): C 179.446 179.446 178.397 1.049 RESID 69 (D): CA 58.637 58.637 58.594 0.042 RESID 69 (D): CB 40.854 40.854 40.368 0.486 RESID 69 (D): H 8.445 8.445 8.761 -0.316 RESID 70 (W): N 117.865 117.865 120.078 -2.213 RESID 70 (W): HA 4.118 4.118 4.331 -0.213 RESID 70 (W): C 176.983 176.983 178.043 -1.060 RESID 70 (W): CA 60.103 60.103 59.745 0.358 RESID 70 (W): CB 28.391 28.391 29.383 -0.992 RESID 70 (W): H 8.809 8.809 8.062 0.747 RESID 71 (D): N 116.993 116.993 118.609 -1.616 RESID 71 (D): HA 3.862 3.862 4.083 -0.221 RESID 71 (D): C 175.218 175.218 177.701 -2.483 RESID 71 (D): CA 57.453 57.453 58.238 -0.785 RESID 71 (D): CB 38.723 38.723 39.923 -1.200 RESID 71 (D): H 6.134 6.134 8.173 -2.039 RESID 72 (I): N 115.361 115.361 119.804 -4.443 RESID 72 (I): HA 2.872 2.872 3.220 -0.348 RESID 72 (I): C 177.097 177.097 177.482 -0.385 RESID 72 (I): CA 66.119 66.119 64.925 1.194 RESID 72 (I): CB 38.279 38.279 37.666 0.613 RESID 72 (I): H 7.302 7.302 7.577 -0.275 RESID 73 (Y): N 116.121 116.121 120.774 -4.653 RESID 73 (Y): HA 3.741 3.741 3.918 -0.177 RESID 73 (Y): C 178.827 178.827 177.212 1.615 RESID 73 (Y): CA 62.150 62.150 62.227 -0.077 RESID 73 (Y): CB 38.172 38.172 38.426 -0.254 RESID 73 (Y): H 7.327 7.327 7.465 -0.138 RESID 74 (Y): N 121.029 121.029 117.889 3.140 RESID 74 (Y): HA 4.276 4.276 4.381 -0.105 RESID 74 (Y): C 178.165 178.165 178.180 -0.015 RESID 74 (Y): CA 59.277 59.277 59.864 -0.587 RESID 74 (Y): CB 35.784 35.784 38.188 -2.404 RESID 74 (Y): H 8.922 8.922 7.971 0.951 RESID 75 (W): N 121.118 121.118 119.669 1.449 RESID 75 (W): HA 4.755 4.755 4.770 -0.015 RESID 75 (W): C 180.599 180.599 178.903 1.696 RESID 75 (W): CA 57.770 57.770 59.153 -1.383 RESID 75 (W): CB 28.411 28.411 28.076 0.335 RESID 75 (W): H 9.201 9.201 8.083 1.118 RESID 76 (A): N 122.129 122.129 120.904 1.225 RESID 76 (A): HA 3.956 3.956 4.162 -0.206 RESID 76 (A): C 177.546 177.546 179.028 -1.482 RESID 76 (A): CA 55.200 55.200 54.492 0.708 RESID 76 (A): CB 19.225 19.225 18.686 0.539 RESID 76 (A): H 8.761 8.761 7.756 1.005 RESID 77 (T): N 102.584 102.584 108.690 -6.106 RESID 77 (T): HA 4.192 4.192 4.346 -0.154 RESID 77 (T): C 173.425 173.425 175.284 -1.859 RESID 77 (T): CA 60.767 60.767 61.568 -0.801 RESID 77 (T): CB 69.573 69.573 69.236 0.337 RESID 77 (T): H 7.411 7.411 7.573 -0.162 RESID 78 (K): N 116.069 116.069 117.276 -1.207 RESID 78 (K): HA 2.830 2.830 3.206 -0.376 RESID 78 (K): C 174.514 174.514 174.375 0.139 RESID 78 (K): CA 57.242 57.242 57.261 -0.019 RESID 78 (K): CB 28.333 28.333 30.658 -2.325 RESID 78 (K): H 7.420 7.420 7.569 -0.149 RESID 79 (N): N 120.318 120.318 118.503 1.815 RESID 79 (N): HA 4.797 4.797 4.700 0.097 RESID 79 (N): C 175.581 175.581 175.238 0.343 RESID 79 (N): CA 50.595 50.595 51.992 -1.397 RESID 79 (N): CB 36.999 36.999 37.400 -0.401 RESID 79 (N): H 8.828 8.828 7.808 1.020 RESID 80 (F): N 120.545 120.545 120.213 0.332 RESID 80 (F): HA 4.869 4.869 4.753 0.116 RESID 80 (F): C 177.311 177.311 176.723 0.588 RESID 80 (F): CA 56.745 56.745 57.229 -0.484 RESID 80 (F): CB 38.211 38.211 38.366 -0.155 RESID 80 (F): H 7.581 7.581 7.506 0.075 RESID 81 (K): N 118.568 118.568 118.927 -0.359 RESID 81 (K): HA 4.061 4.061 4.053 0.008 RESID 81 (K): C 177.845 177.845 177.816 0.029 RESID 81 (K): CA 58.508 58.508 58.836 -0.328 RESID 81 (K): CB 32.091 32.091 31.978 0.113 RESID 81 (K): H 7.999 7.999 8.080 -0.081 RESID 82 (T): N 111.828 111.828 108.740 3.088 RESID 82 (T): HA 4.098 4.098 4.183 -0.085 RESID 82 (T): C 174.556 174.556 175.407 -0.851 RESID 82 (T): CA 63.796 63.796 62.688 1.108 RESID 82 (T): CB 68.509 68.509 69.466 -0.957 RESID 82 (T): H 7.419 7.419 7.768 -0.349 RESID 83 (S): N 115.546 115.546 118.515 -2.969 RESID 83 (S): HA 5.000 5.000 5.043 -0.043 RESID 83 (S): C 170.371 170.371 172.435 -2.064 RESID 83 (S): CA 54.673 54.673 56.742 -2.069 RESID 83 (S): CB 63.763 63.763 64.361 -0.598 RESID 83 (S): H 7.312 7.312 7.879 -0.567 RESID 84 (P): HA 4.555 4.555 4.524 0.031 RESID 84 (P): C 176.855 176.855 175.741 1.114 RESID 84 (P): CA 62.540 62.540 63.001 -0.461 RESID 84 (P): CB 32.083 32.083 32.366 -0.283 RESID 85 (L): N 125.147 125.147 122.509 2.638 RESID 85 (L): HA 3.813 3.813 4.062 -0.249 RESID 85 (L): C 175.168 175.168 175.144 0.024 RESID 85 (L): CA 52.337 52.337 52.124 0.213 RESID 85 (L): CB 42.360 42.360 41.410 0.950 RESID 85 (L): H 8.171 8.171 7.787 0.384 RESID 86 (P): HA 4.508 4.508 4.551 -0.043 RESID 86 (P): C 177.111 177.111 177.196 -0.085 RESID 86 (P): CA 62.261 62.261 62.227 0.034 RESID 86 (P): CB 32.775 32.775 32.828 -0.053 RESID 87 (D): N 123.224 123.224 120.597 2.627 RESID 87 (D): HA 4.155 4.155 4.148 0.007 RESID 87 (D): C 178.392 178.392 177.673 0.719 RESID 87 (D): CA 57.499 57.499 57.769 -0.270 RESID 87 (D): CB 40.120 40.120 40.661 -0.541 RESID 87 (D): H 8.649 8.649 8.645 0.004 RESID 88 (K): N 115.960 115.960 118.457 -2.497 RESID 88 (K): HA 3.831 3.831 3.834 -0.003 RESID 88 (K): C 176.585 176.585 178.702 -2.117 RESID 88 (K): CA 58.259 58.259 58.391 -0.132 RESID 88 (K): CB 31.734 31.734 31.511 0.223 RESID 88 (K): H 8.344 8.344 8.125 0.219 RESID 89 (W): N 116.821 116.821 120.492 -3.671 RESID 89 (W): HA 4.814 4.814 4.618 0.196 RESID 89 (W): C 176.329 176.329 178.811 -2.482 RESID 89 (W): CA 56.147 56.147 57.752 -1.605 RESID 89 (W): CB 31.502 31.502 29.425 2.077 RESID 89 (W): H 7.145 7.145 7.350 -0.205 RESID 90 (A): N 122.680 122.680 122.060 0.620 RESID 90 (A): HA 3.866 3.866 3.974 -0.108 RESID 90 (A): C 177.965 177.965 177.056 0.909 RESID 90 (A): CA 54.711 54.711 54.631 0.080 RESID 90 (A): CB 18.379 18.379 18.502 -0.123 RESID 90 (A): H 7.456 7.456 7.453 0.003 RESID 91 (N): N 114.054 114.054 111.411 2.643 RESID 91 (N): HA 4.815 4.815 4.793 0.022 RESID 91 (N): C 174.727 174.727 175.683 -0.956 RESID 91 (N): CA 52.389 52.389 52.224 0.165 RESID 91 (N): CB 38.707 38.707 39.170 -0.464 RESID 91 (N): H 8.318 8.318 7.731 0.587 RESID 92 (S): N 113.359 113.359 117.457 -4.098 RESID 92 (S): HA 4.649 4.649 4.438 0.211 RESID 92 (S): C 177.033 177.033 175.424 1.609 RESID 92 (S): CA 57.599 57.599 59.339 -1.740 RESID 92 (S): CB 64.454 64.454 64.216 0.238 RESID 92 (S): H 7.255 7.255 7.710 -0.455 RESID 93 (K): N 133.672 133.672 125.800 7.872 RESID 93 (K): HA 4.130 4.130 4.112 0.018 RESID 93 (K): C 178.763 178.763 179.039 -0.276 RESID 93 (K): CA 59.129 59.129 59.271 -0.142 RESID 93 (K): CB 32.083 32.083 32.205 -0.122 RESID 93 (K): H 9.608 9.608 9.005 0.603 RESID 94 (L): N 122.086 122.086 120.476 1.610 RESID 94 (L): HA 4.351 4.351 4.263 0.088 RESID 94 (L): C 178.663 178.663 178.669 -0.006 RESID 94 (L): CA 57.236 57.236 58.046 -0.810 RESID 94 (L): CB 41.161 41.161 41.647 -0.486 RESID 94 (L): H 8.000 8.000 8.120 -0.120 RESID 95 (L): N 118.720 118.720 118.349 0.371 RESID 95 (L): HA 3.925 3.925 3.881 0.044 RESID 95 (L): C 178.530 178.530 178.417 0.113 RESID 95 (L): CA 57.381 57.381 58.018 -0.637 RESID 95 (L): CB 40.924 40.924 41.615 -0.691 RESID 95 (L): H 7.997 7.997 8.217 -0.220 RESID 96 (K): N 117.880 117.880 118.395 -0.515 RESID 96 (K): HA 4.256 4.256 3.946 0.310 RESID 96 (K): C 179.147 179.147 179.321 -0.174 RESID 96 (K): CA 59.462 59.462 60.158 -0.696 RESID 96 (K): CB 31.920 31.920 32.096 -0.176 RESID 96 (K): H 7.341 7.341 7.592 -0.251 RESID 97 (Q): N 119.660 119.660 118.279 1.381 RESID 97 (Q): HA 4.194 4.194 4.218 -0.024 RESID 97 (Q): C 179.040 179.040 178.478 0.562 RESID 97 (Q): CA 59.082 59.082 58.809 0.273 RESID 97 (Q): CB 29.047 29.047 28.883 0.164 RESID 97 (Q): H 8.007 8.007 7.707 0.300 RESID 98 (L): N 122.983 122.983 121.753 1.230 RESID 98 (L): HA 3.851 3.851 3.715 0.136 RESID 98 (L): C 178.841 178.841 178.430 0.411 RESID 98 (L): CA 58.081 58.081 57.670 0.411 RESID 98 (L): CB 41.896 41.896 41.508 0.388 RESID 98 (L): H 8.425 8.425 8.172 0.253 RESID 99 (Q): N 119.099 119.099 118.512 0.587 RESID 99 (Q): HA 4.640 4.640 4.221 0.419 RESID 99 (Q): C 179.660 179.660 178.696 0.964 RESID 99 (Q): CA 57.816 57.816 58.919 -1.103 RESID 99 (Q): CB 27.417 27.417 28.559 -1.142 RESID 99 (Q): H 8.594 8.594 8.286 0.308 RESID 100 (E): N 120.803 120.803 119.563 1.240 RESID 100 (E): HA 4.111 4.111 4.147 -0.036 RESID 100 (E): C 178.870 178.870 179.175 -0.305 RESID 100 (E): CA 59.449 59.449 59.037 0.412 RESID 100 (E): CB 29.380 29.380 29.453 -0.073 RESID 100 (E): H 8.353 8.353 7.722 0.631 RESID 101 (F): N 120.752 120.752 119.336 1.416 RESID 101 (F): HA 4.473 4.473 4.499 -0.026 RESID 101 (F): C 177.289 177.289 176.754 0.535 RESID 101 (F): CA 61.117 61.117 60.304 0.813 RESID 101 (F): CB 39.703 39.703 39.809 -0.106 RESID 101 (F): H 8.544 8.544 8.055 0.489 RESID 102 (S): N 112.889 112.889 114.895 -2.006 RESID 102 (S): HA 3.821 3.821 4.038 -0.217 RESID 102 (S): C 176.414 176.414 176.469 -0.055 RESID 102 (S): CA 61.123 61.123 61.376 -0.253 RESID 102 (S): CB 63.193 63.193 63.539 -0.346 RESID 102 (S): H 8.314 8.314 8.240 0.074 RESID 103 (E): N 118.066 118.066 119.307 -1.241 RESID 103 (E): HA 4.114 4.114 4.184 -0.070 RESID 103 (E): C 177.375 177.375 177.344 0.031 RESID 103 (E): CA 57.801 57.801 57.918 -0.117 RESID 103 (E): CB 30.026 30.026 29.602 0.424 RESID 103 (E): H 7.809 7.809 7.807 0.002 RESID 104 (N): N 117.241 117.241 117.424 -0.183 RESID 104 (N): HA 4.647 4.647 4.842 -0.195 RESID 104 (N): C 175.752 175.752 173.668 2.084 RESID 104 (N): CA 53.739 53.739 52.613 1.126 RESID 104 (N): CB 38.622 38.622 39.233 -0.611 RESID 104 (N): H 7.917 7.917 7.576 0.341 RESID 105 (K): N 121.903 121.903 121.248 0.655 RESID 105 (K): HA 4.068 4.068 3.723 0.345 RESID 105 (K): C 177.311 177.311 176.006 1.305 RESID 105 (K): CA 57.374 57.374 56.994 0.380 RESID 105 (K): CB 32.037 32.037 30.674 1.363 RESID 105 (K): H 8.093 8.093 7.552 0.541 RESID 106 (E): N 119.595 119.595 122.353 -2.758 RESID 106 (E): HA 4.269 4.269 4.471 -0.202 RESID 106 (E): C 176.585 176.585 175.584 1.001 RESID 106 (E): CA 56.691 56.691 55.708 0.983 RESID 106 (E): CB 29.700 29.700 30.568 -0.868 RESID 106 (E): H 8.200 8.200 7.970 0.230 RESID 107 (K): N 120.538 120.538 120.545 -0.007 RESID 107 (K): HA 4.267 4.267 4.218 0.049 RESID 107 (K): C 176.435 176.435 176.048 0.387 RESID 107 (K): CA 56.452 56.452 56.875 -0.423 RESID 107 (K): CB 33.110 33.110 30.839 2.271 RESID 107 (K): H 7.838 7.838 8.188 -0.350 RESID 108 (E): N 122.869 122.869 120.681 2.188 RESID 108 (E): HA 4.317 4.317 4.589 -0.272 RESID 108 (E): C 175.403 175.403 175.570 -0.167 RESID 108 (E): CA 56.565 56.565 55.467 1.098 RESID 108 (E): CB 30.057 30.057 30.774 -0.717 RESID 108 (E): H 8.313 8.313 8.047 0.266 N HA C CA CB H RESID 11 (M): -0.755 -0.111 -0.781 1.180 -0.281 -0.197 RESID 12 (I): -0.536 -0.011 -0.411 0.019 1.338 -0.159 RESID 13 (K): -3.234 0.070 -0.550 -0.570 2.099 -0.295 RESID 14 (R): -0.985 0.310 0.307 -2.134 0.079 0.047 RESID 15 (T): 3.176 -0.043 0.286 0.122 -0.190 0.400 RESID 16 (N): -1.910 -0.030 -0.052 -0.418 -0.756 0.100 RESID 17 (E): 0.085 0.477 -0.753 -2.040 2.059 -0.453 RESID 18 (P): ----- 0.087 0.652 0.658 0.081 ----- RESID 19 (L): 1.550 -0.090 0.099 0.485 0.536 0.215 RESID 20 (D): -2.796 -0.052 1.073 -0.581 -0.954 0.004 RESID 21 (K): 1.352 0.029 -0.102 -0.548 -0.419 -0.880 RESID 22 (K): 2.969 -0.049 -0.067 0.253 0.349 0.103 RESID 23 (R): -2.362 -0.258 -0.972 1.036 0.067 0.491 RESID 24 (A): -2.250 -0.092 0.774 0.023 -0.221 -0.397 RESID 25 (R): 0.973 -0.002 -0.757 0.597 -0.527 0.482 RESID 26 (L): -0.927 -0.035 1.300 -0.109 -0.414 0.112 RESID 27 (I): 4.235 -0.176 -0.928 0.824 -0.016 0.640 RESID 28 (Y): 1.144 0.221 1.182 -0.441 -0.382 -0.306 RESID 29 (Q): 0.216 0.137 0.971 0.415 0.615 1.142 RESID 30 (S): 2.009 -0.246 -4.865 1.069 -0.826 0.105 RESID 31 (R): -6.138 0.409 0.103 -2.352 -0.114 -0.590 RESID 32 (K): 0.186 0.178 1.263 -1.917 -1.983 0.007 RESID 33 (R): -4.526 0.012 1.184 -1.965 -6.353 0.876 RESID 34 (G): -1.886 ----- ----- 0.155 ----- 0.277 RESID 35 (I): ----- 0.267 -0.529 -0.271 0.758 -0.845 RESID 36 (L): 0.536 0.006 -0.989 -0.480 0.982 -0.106 RESID 37 (E): 0.736 -0.484 0.706 2.312 -0.740 1.418 RESID 38 (T): -3.597 -0.136 -0.983 -1.075 -0.590 -1.272 RESID 39 (D): 1.187 0.116 0.899 -0.362 0.963 0.082 RESID 40 (L): -0.525 -0.131 1.081 0.731 -0.058 0.715 RESID 41 (L): -1.537 0.031 -0.779 0.012 1.424 -0.286 RESID 42 (L): -1.937 0.225 0.171 -0.103 -0.898 0.852 RESID 43 (S): -0.035 -0.166 1.255 0.854 -0.516 -0.157 RESID 44 (G): 1.453 ----- -0.032 0.399 ----- 0.056 RESID 45 (F): 3.139 -0.358 1.173 0.546 1.153 0.918 RESID 46 (A): -0.219 0.034 1.414 0.129 -0.107 1.511 RESID 47 (A): -2.107 -0.039 -0.585 -0.473 -0.330 -0.216 RESID 48 (K): -2.422 0.096 -1.086 -0.985 1.080 -0.304 RESID 49 (Y): -5.327 0.247 0.151 -1.273 2.293 -0.014 RESID 50 (L): 1.750 0.185 1.516 1.234 -0.202 0.078 RESID 51 (K): -2.934 -0.095 -1.536 -0.076 -0.663 0.066 RESID 52 (K): 1.296 0.136 -0.514 -0.903 0.243 -0.291 RESID 53 (M): -1.970 0.214 1.283 0.948 -0.015 -0.440 RESID 54 (N): -2.377 0.134 -1.222 -2.354 -1.761 0.573 RESID 55 (E): -5.563 -0.133 -0.487 0.613 0.211 -0.079 RESID 56 (E): 0.910 0.040 0.704 0.144 -0.239 -0.262 RESID 57 (E): 2.608 0.063 0.264 0.299 -0.023 -0.032 RESID 58 (L): 0.113 -0.023 -0.083 -0.624 -0.059 0.425 RESID 59 (E): 0.607 0.208 0.182 -0.265 -0.024 0.151 RESID 60 (E): 0.632 0.084 -0.142 0.966 0.323 0.141 RESID 61 (Y): 1.849 -0.249 -1.213 0.949 -0.609 0.488 RESID 62 (D): -0.726 -0.014 -0.132 -0.973 0.882 0.355 RESID 63 (S): -4.289 0.153 1.821 0.407 -0.522 0.044 RESID 64 (L): 3.968 -0.260 0.292 0.474 -1.687 1.061 RESID 65 (L): -0.566 -0.199 0.747 -0.073 -0.784 0.265 RESID 66 (N): 1.565 -0.031 0.381 0.145 0.093 -0.139 RESID 67 (E): 0.342 -0.034 -0.715 -0.400 -2.329 0.385 RESID 68 (L): -1.978 -0.161 0.914 -0.198 -0.436 0.964 RESID 69 (D): -4.704 0.010 1.049 0.042 0.486 -0.316 RESID 70 (W): -2.213 -0.213 -1.060 0.358 -0.992 0.747 RESID 71 (D): -1.616 -0.221 -2.483 -0.785 -1.200 -2.039 RESID 72 (I): -4.443 -0.348 -0.385 1.194 0.613 -0.275 RESID 73 (Y): -4.653 -0.177 1.615 -0.077 -0.254 -0.138 RESID 74 (Y): 3.140 -0.105 -0.015 -0.587 -2.404 0.951 RESID 75 (W): 1.449 -0.015 1.696 -1.383 0.335 1.118 RESID 76 (A): 1.225 -0.206 -1.482 0.708 0.539 1.005 RESID 77 (T): -6.106 -0.154 -1.859 -0.801 0.337 -0.162 RESID 78 (K): -1.207 -0.376 0.139 -0.019 -2.325 -0.149 RESID 79 (N): 1.815 0.097 0.343 -1.397 -0.401 1.020 RESID 80 (F): 0.332 0.116 0.588 -0.484 -0.155 0.075 RESID 81 (K): -0.359 0.008 0.029 -0.328 0.113 -0.081 RESID 82 (T): 3.088 -0.085 -0.851 1.108 -0.957 -0.349 RESID 83 (S): -2.969 -0.043 -2.064 -2.069 -0.598 -0.567 RESID 84 (P): ----- 0.031 1.114 -0.461 -0.283 ----- RESID 85 (L): 2.638 -0.249 0.024 0.213 0.950 0.384 RESID 86 (P): ----- -0.043 -0.085 0.034 -0.053 ----- RESID 87 (D): 2.627 0.007 0.719 -0.270 -0.541 0.004 RESID 88 (K): -2.497 -0.003 -2.117 -0.132 0.223 0.219 RESID 89 (W): -3.671 0.196 -2.482 -1.605 2.077 -0.205 RESID 90 (A): 0.620 -0.108 0.909 0.080 -0.123 0.003 RESID 91 (N): 2.643 0.022 -0.956 0.165 -0.464 0.587 RESID 92 (S): -4.098 0.211 1.609 -1.740 0.238 -0.455 RESID 93 (K): 7.872 0.018 -0.276 -0.142 -0.122 0.603 RESID 94 (L): 1.610 0.088 -0.006 -0.810 -0.486 -0.120 RESID 95 (L): 0.371 0.044 0.113 -0.637 -0.691 -0.220 RESID 96 (K): -0.515 0.310 -0.174 -0.696 -0.176 -0.251 RESID 97 (Q): 1.381 -0.024 0.562 0.273 0.164 0.300 RESID 98 (L): 1.230 0.136 0.411 0.411 0.388 0.253 RESID 99 (Q): 0.587 0.419 0.964 -1.103 -1.142 0.308 RESID 100 (E): 1.240 -0.036 -0.305 0.412 -0.073 0.631 RESID 101 (F): 1.416 -0.026 0.535 0.813 -0.106 0.489 RESID 102 (S): -2.006 -0.217 -0.055 -0.253 -0.346 0.074 RESID 103 (E): -1.241 -0.070 0.031 -0.117 0.424 0.002 RESID 104 (N): -0.183 -0.195 2.084 1.126 -0.611 0.341 RESID 105 (K): 0.655 0.345 1.305 0.380 1.363 0.541 RESID 106 (E): -2.758 -0.202 1.001 0.983 -0.868 0.230 RESID 107 (K): -0.007 0.049 0.387 -0.423 2.271 -0.350 RESID 108 (E): 2.188 -0.272 -0.167 1.098 -0.717 0.266 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 94 Average Difference: 0.350 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 101 Average Difference: 0.006 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 98 Average Difference: -0.038 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 99 Average Difference: 0.126 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 97 Average Difference: 0.147 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 95 Average Difference: -0.130 +/- 0.550 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.461 0.181 RESID 10 (H): C 174.891 174.891 174.924 -0.033 RESID 10 (H): CA 56.030 56.030 56.023 0.007 RESID 10 (H): CB 30.113 30.113 29.854 0.260 RESID 11 (M): N 121.211 121.211 121.379 -0.168 RESID 11 (M): HA 4.417 4.417 4.401 0.016 RESID 11 (M): C 175.709 175.709 174.946 0.763 RESID 11 (M): CA 55.405 55.405 54.493 0.912 RESID 11 (M): CB 32.776 32.776 32.387 0.389 RESID 11 (M): H 8.179 8.179 7.056 1.123 RESID 12 (I): N 122.511 122.511 127.888 -5.377 RESID 12 (I): HA 4.123 4.123 4.137 -0.014 RESID 12 (I): C 175.809 175.809 175.635 0.174 RESID 12 (I): CA 60.802 60.802 60.256 0.546 RESID 12 (I): CB 38.531 38.531 36.002 2.529 RESID 12 (I): H 8.088 8.088 8.572 -0.484 RESID 13 (K): N 126.072 126.072 127.591 -1.519 RESID 13 (K): HA 4.328 4.328 4.636 -0.308 RESID 13 (K): C 176.108 176.108 175.726 0.382 RESID 13 (K): CA 56.053 56.053 55.326 0.727 RESID 13 (K): CB 32.915 32.915 32.065 0.851 RESID 13 (K): H 8.381 8.381 8.413 -0.032 RESID 14 (R): N 123.714 123.714 123.421 0.293 RESID 14 (R): HA 4.444 4.444 4.123 0.321 RESID 14 (R): C 176.428 176.428 176.129 0.299 RESID 14 (R): CA 55.742 55.742 58.421 -2.679 RESID 14 (R): CB 30.781 30.781 30.447 0.334 RESID 14 (R): H 8.484 8.484 8.565 -0.081 RESID 15 (T): N 115.338 115.338 115.683 -0.345 RESID 15 (T): HA 4.367 4.367 4.348 0.019 RESID 15 (T): C 174.172 174.172 174.102 0.070 RESID 15 (T): CA 61.501 61.501 63.538 -2.037 RESID 15 (T): CB 69.868 69.868 67.624 2.244 RESID 15 (T): H 8.279 8.279 8.084 0.195 RESID 16 (N): N 120.727 120.727 123.651 -2.924 RESID 16 (N): HA 4.678 4.678 4.824 -0.146 RESID 16 (N): C 174.482 174.482 173.738 0.744 RESID 16 (N): CA 53.072 53.072 52.994 0.078 RESID 16 (N): CB 38.381 38.381 39.410 -1.029 RESID 16 (N): H 8.612 8.612 8.193 0.419 RESID 17 (E): N 123.790 123.790 122.348 1.442 RESID 17 (E): HA 4.601 4.601 4.673 -0.072 RESID 17 (E): C 173.823 173.823 174.810 -0.987 RESID 17 (E): CA 53.965 53.965 53.361 0.604 RESID 17 (E): CB 31.763 31.763 30.410 1.353 RESID 17 (E): H 8.113 8.113 7.909 0.204 RESID 18 (P): HA 4.515 4.515 4.505 0.010 RESID 18 (P): C 177.709 177.709 177.023 0.686 RESID 18 (P): CA 62.765 62.765 62.029 0.736 RESID 18 (P): CB 32.481 32.481 33.162 -0.681 RESID 19 (L): N 123.760 123.760 122.031 1.729 RESID 19 (L): HA 4.006 4.006 4.126 -0.120 RESID 19 (L): C 178.307 178.307 177.725 0.582 RESID 19 (L): CA 58.463 58.463 57.376 1.087 RESID 19 (L): CB 41.798 41.798 41.371 0.427 RESID 19 (L): H 8.720 8.720 8.563 0.157 RESID 20 (D): N 115.650 115.650 118.124 -2.474 RESID 20 (D): HA 4.361 4.361 4.383 -0.022 RESID 20 (D): C 179.531 179.531 178.897 0.634 RESID 20 (D): CA 57.087 57.087 57.708 -0.621 RESID 20 (D): CB 39.321 39.321 40.030 -0.709 RESID 20 (D): H 8.829 8.829 8.851 -0.022 RESID 21 (K): N 121.462 121.462 119.373 2.089 RESID 21 (K): HA 4.132 4.132 4.119 0.013 RESID 21 (K): C 178.421 178.421 178.625 -0.204 RESID 21 (K): CA 58.283 58.283 58.736 -0.453 RESID 21 (K): CB 31.980 31.980 32.545 -0.565 RESID 21 (K): H 7.352 7.352 7.647 -0.295 RESID 22 (K): N 123.296 123.296 120.681 2.615 RESID 22 (K): HA 3.990 3.990 4.029 -0.039 RESID 22 (K): C 178.179 178.179 178.283 -0.104 RESID 22 (K): CA 59.854 59.854 59.745 0.109 RESID 22 (K): CB 32.787 32.787 32.395 0.392 RESID 22 (K): H 8.407 8.407 7.483 0.924 RESID 23 (R): N 116.950 116.950 118.862 -1.912 RESID 23 (R): HA 3.734 3.734 4.000 -0.266 RESID 23 (R): C 177.460 177.460 178.232 -0.772 RESID 23 (R): CA 60.505 60.505 59.572 0.933 RESID 23 (R): CB 30.267 30.267 30.206 0.061 RESID 23 (R): H 8.594 8.594 7.972 0.622 RESID 24 (A): N 118.391 118.391 120.686 -2.295 RESID 24 (A): HA 4.044 4.044 4.146 -0.102 RESID 24 (A): C 180.514 180.514 179.522 0.992 RESID 24 (A): CA 55.069 55.069 54.907 0.162 RESID 24 (A): CB 17.934 17.934 18.153 -0.219 RESID 24 (A): H 7.505 7.505 8.238 -0.733 RESID 25 (R): N 120.413 120.413 119.633 0.780 RESID 25 (R): HA 4.207 4.207 4.151 0.056 RESID 25 (R): C 178.058 178.058 178.658 -0.600 RESID 25 (R): CA 59.393 59.393 59.256 0.137 RESID 25 (R): CB 29.612 29.612 30.236 -0.624 RESID 25 (R): H 8.291 8.291 7.757 0.534 RESID 26 (L): N 119.205 119.205 119.177 0.028 RESID 26 (L): HA 4.145 4.145 4.181 -0.036 RESID 26 (L): C 180.642 180.642 179.460 1.182 RESID 26 (L): CA 57.775 57.775 57.819 -0.043 RESID 26 (L): CB 41.700 41.700 42.262 -0.562 RESID 26 (L): H 8.305 8.305 8.094 0.211 RESID 27 (I): N 123.643 123.643 118.439 5.204 RESID 27 (I): HA 3.601 3.601 3.859 -0.258 RESID 27 (I): C 177.716 177.716 178.656 -0.940 RESID 27 (I): CA 66.152 66.152 65.007 1.145 RESID 27 (I): CB 37.841 37.841 37.895 -0.054 RESID 27 (I): H 8.488 8.488 7.903 0.585 RESID 28 (Y): N 121.443 121.443 120.829 0.614 RESID 28 (Y): HA 4.215 4.215 4.126 0.089 RESID 28 (Y): C 178.656 178.656 177.336 1.320 RESID 28 (Y): CA 61.443 61.443 61.551 -0.108 RESID 28 (Y): CB 37.834 37.834 38.690 -0.856 RESID 28 (Y): H 7.832 7.832 7.807 0.025 RESID 29 (Q): N 115.999 115.999 117.225 -1.226 RESID 29 (Q): HA 3.861 3.861 3.897 -0.036 RESID 29 (Q): C 178.537 178.537 178.038 0.499 RESID 29 (Q): CA 58.197 58.197 58.092 0.105 RESID 29 (Q): CB 29.288 29.288 28.745 0.543 RESID 29 (Q): H 8.965 8.965 8.334 0.631 RESID 30 (S): N 115.599 115.599 113.716 1.883 RESID 30 (S): HA 4.100 4.100 4.255 -0.155 RESID 30 (S): C 171.004 171.004 175.503 -4.499 RESID 30 (S): CA 61.818 61.818 61.082 0.736 RESID 30 (S): CB 63.196 63.196 63.532 -0.336 RESID 30 (S): H 7.643 7.643 7.890 -0.247 RESID 31 (R): N 114.000 114.000 119.783 -5.783 RESID 31 (R): HA 4.626 4.626 4.775 -0.149 RESID 31 (R): C 176.556 176.556 176.836 -0.280 RESID 31 (R): CA 55.010 55.010 56.417 -1.407 RESID 31 (R): CB 30.659 30.659 30.637 0.022 RESID 31 (R): H 6.987 6.987 7.217 -0.230 RESID 32 (K): N 120.507 120.507 121.307 -0.800 RESID 32 (K): HA 4.505 4.505 4.264 0.241 RESID 32 (K): C 176.577 176.577 175.360 1.217 RESID 32 (K): CA 54.191 54.191 55.754 -1.563 RESID 32 (K): CB 31.070 31.070 32.141 -1.071 RESID 32 (K): H 7.245 7.245 7.405 -0.160 RESID 33 (R): N 119.630 119.630 122.936 -3.306 RESID 33 (R): HA 4.476 4.476 4.513 -0.037 RESID 33 (R): C 177.289 177.289 175.956 1.333 RESID 33 (R): CA 52.389 52.389 54.694 -2.305 RESID 33 (R): CB 27.343 27.343 32.817 -5.474 RESID 33 (R): H 8.831 8.831 8.175 0.656 RESID 34 (G): N 107.776 107.776 109.494 -1.718 RESID 34 (G): CA 45.913 45.913 45.617 0.296 RESID 34 (G): H 8.652 8.652 8.858 -0.206 RESID 35 (I): HA 4.346 4.346 4.365 -0.019 RESID 35 (I): C 175.624 175.624 175.360 0.264 RESID 35 (I): CA 58.004 58.004 58.972 -0.968 RESID 35 (I): CB 38.883 38.883 40.201 -1.318 RESID 35 (I): H 6.841 6.841 7.042 -0.201 RESID 36 (L): N 128.200 128.200 123.805 4.395 RESID 36 (L): HA 3.940 3.940 4.094 -0.154 RESID 36 (L): C 177.994 177.994 177.687 0.307 RESID 36 (L): CA 58.018 58.018 57.483 0.535 RESID 36 (L): CB 41.883 41.883 41.679 0.204 RESID 36 (L): H 8.518 8.518 8.477 0.041 RESID 37 (E): N 118.515 118.515 117.767 0.748 RESID 37 (E): HA 3.540 3.540 3.948 -0.408 RESID 37 (E): C 179.332 179.332 178.354 0.978 RESID 37 (E): CA 61.507 61.507 59.360 2.147 RESID 37 (E): CB 27.735 27.735 28.226 -0.491 RESID 37 (E): H 9.964 9.964 8.528 1.436 RESID 38 (T): N 111.283 111.283 113.925 -2.642 RESID 38 (T): HA 3.867 3.867 4.037 -0.170 RESID 38 (T): C 175.061 175.061 176.165 -1.104 RESID 38 (T): CA 65.735 65.735 66.102 -0.367 RESID 38 (T): CB 67.623 67.623 67.900 -0.277 RESID 38 (T): H 6.425 6.425 7.789 -1.364 RESID 39 (D): N 124.325 124.325 123.544 0.781 RESID 39 (D): HA 4.513 4.513 4.583 -0.070 RESID 39 (D): C 179.225 179.225 178.631 0.594 RESID 39 (D): CA 57.098 57.098 57.239 -0.141 RESID 39 (D): CB 41.883 41.883 40.831 1.052 RESID 39 (D): H 7.997 7.997 7.510 0.487 RESID 40 (L): N 118.757 118.757 119.518 -0.761 RESID 40 (L): HA 4.011 4.011 4.120 -0.109 RESID 40 (L): C 180.528 180.528 178.899 1.629 RESID 40 (L): CA 58.092 58.092 57.335 0.757 RESID 40 (L): CB 41.798 41.798 41.903 -0.105 RESID 40 (L): H 8.623 8.623 8.116 0.507 RESID 41 (L): N 119.923 119.923 120.389 -0.466 RESID 41 (L): HA 4.393 4.393 4.401 -0.008 RESID 41 (L): C 177.631 177.631 178.607 -0.976 RESID 41 (L): CA 58.357 58.357 58.076 0.281 RESID 41 (L): CB 43.339 43.339 42.101 1.238 RESID 41 (L): H 7.382 7.382 7.481 -0.099 RESID 42 (L): N 115.623 115.623 118.109 -2.486 RESID 42 (L): HA 4.273 4.273 4.050 0.223 RESID 42 (L): C 179.489 179.489 179.413 0.076 RESID 42 (L): CA 57.569 57.569 58.208 -0.639 RESID 42 (L): CB 40.484 40.484 41.761 -1.277 RESID 42 (L): H 8.963 8.963 8.297 0.666 RESID 43 (S): N 115.349 115.349 114.134 1.215 RESID 43 (S): HA 4.039 4.039 4.320 -0.281 RESID 43 (S): C 178.200 178.200 177.081 1.119 RESID 43 (S): CA 62.665 62.665 61.014 1.651 RESID 43 (S): CB 62.476 62.476 62.766 -0.290 RESID 43 (S): H 8.535 8.535 8.389 0.146 RESID 44 (G): N 110.034 110.034 109.936 0.098 RESID 44 (G): C 175.624 175.624 175.820 -0.196 RESID 44 (G): CA 47.144 47.144 46.815 0.329 RESID 44 (G): H 7.812 7.812 7.784 0.028 RESID 45 (F): N 125.487 125.487 122.387 3.100 RESID 45 (F): HA 2.938 2.938 3.392 -0.454 RESID 45 (F): C 177.482 177.482 176.494 0.988 RESID 45 (F): CA 61.245 61.245 60.497 0.748 RESID 45 (F): CB 39.919 39.919 38.666 1.253 RESID 45 (F): H 8.542 8.542 7.612 0.930 RESID 46 (A): N 121.034 121.034 121.292 -0.258 RESID 46 (A): HA 3.732 3.732 3.880 -0.148 RESID 46 (A): C 179.916 179.916 178.663 1.253 RESID 46 (A): CA 54.708 54.708 54.489 0.219 RESID 46 (A): CB 18.097 18.097 18.165 -0.068 RESID 46 (A): H 9.262 9.262 8.076 1.186 RESID 47 (A): N 117.642 117.642 120.359 -2.717 RESID 47 (A): HA 3.971 3.971 4.124 -0.153 RESID 47 (A): C 178.250 178.250 178.799 -0.549 RESID 47 (A): CA 54.383 54.383 54.325 0.058 RESID 47 (A): CB 18.201 18.201 18.846 -0.645 RESID 47 (A): H 7.481 7.481 7.758 -0.277 RESID 48 (K): N 115.388 115.388 118.072 -2.684 RESID 48 (K): HA 4.100 4.100 4.115 -0.015 RESID 48 (K): C 177.845 177.845 178.296 -0.451 RESID 48 (K): CA 57.760 57.760 58.329 -0.569 RESID 48 (K): CB 33.786 33.786 33.276 0.510 RESID 48 (K): H 7.056 7.056 7.510 -0.454 RESID 49 (Y): N 112.714 112.714 116.443 -3.729 RESID 49 (Y): HA 4.296 4.296 4.112 0.184 RESID 49 (Y): C 178.272 178.272 178.004 0.268 RESID 49 (Y): CA 60.123 60.123 60.446 -0.323 RESID 49 (Y): CB 40.260 40.260 37.989 2.272 RESID 49 (Y): H 7.941 7.941 7.814 0.127 RESID 50 (L): N 120.890 120.890 119.290 1.600 RESID 50 (L): HA 3.975 3.975 3.987 -0.012 RESID 50 (L): C 180.108 180.108 178.329 1.779 RESID 50 (L): CA 59.709 59.709 57.392 2.317 RESID 50 (L): CB 40.837 40.837 41.407 -0.570 RESID 50 (L): H 7.945 7.945 8.059 -0.114 RESID 51 (K): N 115.335 115.335 118.299 -2.964 RESID 51 (K): HA 3.858 3.858 4.002 -0.144 RESID 51 (K): C 176.051 176.051 177.523 -1.472 RESID 51 (K): CA 58.805 58.805 58.274 0.531 RESID 51 (K): CB 31.507 31.507 32.281 -0.774 RESID 51 (K): H 8.463 8.463 8.210 0.253 RESID 52 (K): N 115.175 115.175 115.836 -0.661 RESID 52 (K): HA 4.410 4.410 4.382 0.028 RESID 52 (K): C 176.777 176.777 176.353 0.424 RESID 52 (K): CA 55.085 55.085 55.930 -0.845 RESID 52 (K): CB 33.116 33.116 33.878 -0.762 RESID 52 (K): H 7.232 7.232 7.563 -0.331 RESID 53 (M): N 120.127 120.127 121.654 -1.527 RESID 53 (M): HA 4.485 4.485 4.344 0.141 RESID 53 (M): C 176.179 176.179 175.023 1.156 RESID 53 (M): CA 57.091 57.091 56.221 0.870 RESID 53 (M): CB 34.125 34.125 33.132 0.993 RESID 53 (M): H 7.175 7.175 7.398 -0.223 RESID 54 (N): N 120.819 120.819 123.604 -2.785 RESID 54 (N): HA 4.765 4.765 4.840 -0.075 RESID 54 (N): C 175.154 175.154 176.092 -0.938 RESID 54 (N): CA 50.941 50.941 52.131 -1.190 RESID 54 (N): CB 38.535 38.535 39.257 -0.722 RESID 54 (N): H 9.045 9.045 8.299 0.746 RESID 55 (E): N 116.971 116.971 121.314 -4.343 RESID 55 (E): HA 3.824 3.824 3.951 -0.127 RESID 55 (E): C 178.122 178.122 178.294 -0.172 RESID 55 (E): CA 61.252 61.252 60.738 0.514 RESID 55 (E): CB 29.669 29.669 29.362 0.307 RESID 55 (E): H 8.891 8.891 8.934 -0.043 RESID 56 (E): N 119.652 119.652 117.419 2.233 RESID 56 (E): HA 4.137 4.137 4.225 -0.088 RESID 56 (E): C 179.937 179.937 178.929 1.008 RESID 56 (E): CA 59.816 59.816 59.147 0.669 RESID 56 (E): CB 29.082 29.082 29.010 0.072 RESID 56 (E): H 8.366 8.366 8.829 -0.463 RESID 57 (E): N 122.119 122.119 119.194 2.925 RESID 57 (E): HA 4.265 4.265 4.288 -0.023 RESID 57 (E): C 179.332 179.332 178.898 0.434 RESID 57 (E): CA 59.159 59.159 57.850 1.308 RESID 57 (E): CB 29.300 29.300 29.455 -0.155 RESID 57 (E): H 8.491 8.491 7.676 0.815 RESID 58 (L): N 119.424 119.424 120.622 -1.198 RESID 58 (L): HA 4.136 4.136 4.194 -0.058 RESID 58 (L): C 179.218 179.218 179.377 -0.159 RESID 58 (L): CA 57.685 57.685 58.061 -0.376 RESID 58 (L): CB 41.850 41.850 42.064 -0.214 RESID 58 (L): H 8.693 8.693 8.412 0.281 RESID 59 (E): N 118.813 118.813 117.954 0.859 RESID 59 (E): HA 4.300 4.300 4.031 0.269 RESID 59 (E): C 179.361 179.361 179.095 0.266 RESID 59 (E): CA 59.039 59.039 59.273 -0.234 RESID 59 (E): CB 29.105 29.105 28.934 0.171 RESID 59 (E): H 8.009 8.009 8.355 -0.346 RESID 60 (E): N 121.472 121.472 121.165 0.307 RESID 60 (E): HA 4.256 4.256 4.147 0.109 RESID 60 (E): C 178.451 178.451 178.491 -0.040 RESID 60 (E): CA 59.649 59.649 58.828 0.821 RESID 60 (E): CB 29.764 29.764 29.533 0.231 RESID 60 (E): H 7.867 7.867 7.754 0.113 RESID 61 (Y): N 121.955 121.955 120.011 1.944 RESID 61 (Y): HA 4.134 4.134 4.211 -0.077 RESID 61 (Y): C 176.278 176.278 177.606 -1.328 RESID 61 (Y): CA 62.171 62.171 61.019 1.152 RESID 61 (Y): CB 38.190 38.190 38.635 -0.445 RESID 61 (Y): H 8.675 8.675 8.039 0.636 RESID 62 (D): N 118.314 118.314 118.967 -0.653 RESID 62 (D): HA 4.263 4.263 4.162 0.101 RESID 62 (D): C 178.464 178.464 178.510 -0.046 RESID 62 (D): CA 56.745 56.745 57.731 -0.986 RESID 62 (D): CB 41.545 41.545 40.739 0.806 RESID 62 (D): H 8.481 8.481 8.356 0.125 RESID 63 (S): N 111.380 111.380 115.430 -4.050 RESID 63 (S): HA 4.361 4.361 4.182 0.179 RESID 63 (S): C 178.763 178.763 176.342 2.421 RESID 63 (S): CA 61.824 61.824 61.865 -0.041 RESID 63 (S): CB 62.830 62.830 63.420 -0.590 RESID 63 (S): H 7.779 7.779 7.638 0.141 RESID 64 (L): N 127.444 127.444 121.511 5.933 RESID 64 (L): HA 4.056 4.056 4.184 -0.128 RESID 64 (L): C 177.688 177.688 178.456 -0.768 RESID 64 (L): CA 58.051 58.051 57.492 0.559 RESID 64 (L): CB 40.175 40.175 41.854 -1.679 RESID 64 (L): H 8.616 8.616 7.476 1.140 RESID 65 (L): N 114.503 114.503 119.148 -4.645 RESID 65 (L): HA 3.768 3.768 3.824 -0.056 RESID 65 (L): C 178.506 178.506 178.485 0.021 RESID 65 (L): CA 56.365 56.365 57.471 -1.106 RESID 65 (L): CB 40.463 40.463 40.941 -0.478 RESID 65 (L): H 7.700 7.700 7.582 0.118 RESID 66 (N): N 116.208 116.208 115.690 0.518 RESID 66 (N): HA 4.739 4.739 4.688 0.051 RESID 66 (N): C 176.008 176.008 175.178 0.830 RESID 66 (N): CA 53.886 53.886 54.089 -0.202 RESID 66 (N): CB 39.259 39.259 38.882 0.377 RESID 66 (N): H 7.533 7.533 7.754 -0.221 RESID 67 (E): N 120.300 120.300 120.532 -0.232 RESID 67 (E): HA 4.489 4.489 4.511 -0.022 RESID 67 (E): C 175.410 175.410 175.801 -0.391 RESID 67 (E): CA 54.966 54.966 55.206 -0.240 RESID 67 (E): CB 28.420 28.420 30.790 -2.370 RESID 67 (E): H 7.948 7.948 7.551 0.397 RESID 68 (L): N 120.037 120.037 122.090 -2.053 RESID 68 (L): HA 4.130 4.130 4.322 -0.192 RESID 68 (L): C 178.720 178.720 177.993 0.727 RESID 68 (L): CA 54.706 54.706 54.375 0.331 RESID 68 (L): CB 41.508 41.508 41.695 -0.187 RESID 68 (L): H 9.451 9.451 8.486 0.965 RESID 69 (D): N 120.774 120.774 126.321 -5.547 RESID 69 (D): HA 4.177 4.177 4.113 0.064 RESID 69 (D): C 179.446 179.446 178.264 1.182 RESID 69 (D): CA 58.637 58.637 58.888 -0.251 RESID 69 (D): CB 40.854 40.854 40.321 0.533 RESID 69 (D): H 8.445 8.445 8.776 -0.331 RESID 70 (W): N 117.865 117.865 118.502 -0.637 RESID 70 (W): HA 4.118 4.118 3.983 0.135 RESID 70 (W): C 176.983 176.983 177.883 -0.900 RESID 70 (W): CA 60.103 60.103 59.841 0.262 RESID 70 (W): CB 28.391 28.391 29.030 -0.639 RESID 70 (W): H 8.809 8.809 7.986 0.823 RESID 71 (D): N 116.993 116.993 119.926 -2.933 RESID 71 (D): HA 3.862 3.862 4.038 -0.176 RESID 71 (D): C 175.218 175.218 177.723 -2.505 RESID 71 (D): CA 57.453 57.453 57.581 -0.128 RESID 71 (D): CB 38.723 38.723 39.725 -1.002 RESID 71 (D): H 6.134 6.134 7.520 -1.386 RESID 72 (I): N 115.361 115.361 120.235 -4.874 RESID 72 (I): HA 2.872 2.872 3.379 -0.507 RESID 72 (I): C 177.097 177.097 177.670 -0.573 RESID 72 (I): CA 66.119 66.119 65.100 1.019 RESID 72 (I): CB 38.279 38.279 37.704 0.575 RESID 72 (I): H 7.302 7.302 7.737 -0.435 RESID 73 (Y): N 116.121 116.121 120.114 -3.993 RESID 73 (Y): HA 3.741 3.741 3.975 -0.234 RESID 73 (Y): C 178.827 178.827 177.684 1.143 RESID 73 (Y): CA 62.150 62.150 61.764 0.386 RESID 73 (Y): CB 38.172 38.172 38.465 -0.293 RESID 73 (Y): H 7.327 7.327 7.752 -0.425 RESID 74 (Y): N 121.029 121.029 119.343 1.686 RESID 74 (Y): HA 4.276 4.276 4.251 0.025 RESID 74 (Y): C 178.165 178.165 178.378 -0.213 RESID 74 (Y): CA 59.277 59.277 58.992 0.285 RESID 74 (Y): CB 35.784 35.784 37.689 -1.905 RESID 74 (Y): H 8.922 8.922 7.955 0.967 RESID 75 (W): N 121.118 121.118 118.597 2.521 RESID 75 (W): HA 4.755 4.755 4.397 0.358 RESID 75 (W): C 180.599 180.599 178.801 1.798 RESID 75 (W): CA 57.770 57.770 59.390 -1.620 RESID 75 (W): CB 28.411 28.411 27.822 0.589 RESID 75 (W): H 9.201 9.201 8.144 1.057 RESID 76 (A): N 122.129 122.129 120.172 1.957 RESID 76 (A): HA 3.956 3.956 4.255 -0.299 RESID 76 (A): C 177.546 177.546 178.394 -0.848 RESID 76 (A): CA 55.200 55.200 54.167 1.033 RESID 76 (A): CB 19.225 19.225 18.987 0.238 RESID 76 (A): H 8.761 8.761 7.620 1.141 RESID 77 (T): N 102.584 102.584 106.928 -4.344 RESID 77 (T): HA 4.192 4.192 4.245 -0.053 RESID 77 (T): C 173.425 173.425 174.498 -1.073 RESID 77 (T): CA 60.767 60.767 60.252 0.515 RESID 77 (T): CB 69.573 69.573 68.728 0.845 RESID 77 (T): H 7.411 7.411 7.491 -0.080 RESID 78 (K): N 116.069 116.069 121.255 -5.186 RESID 78 (K): HA 2.830 2.830 3.583 -0.753 RESID 78 (K): C 174.514 174.514 174.311 0.203 RESID 78 (K): CA 57.242 57.242 57.219 0.023 RESID 78 (K): CB 28.333 28.333 30.943 -2.610 RESID 78 (K): H 7.420 7.420 7.546 -0.126 RESID 79 (N): N 120.318 120.318 119.007 1.311 RESID 79 (N): HA 4.797 4.797 4.676 0.121 RESID 79 (N): C 175.581 175.581 173.689 1.892 RESID 79 (N): CA 50.595 50.595 52.480 -1.885 RESID 79 (N): CB 36.999 36.999 39.328 -2.329 RESID 79 (N): H 8.828 8.828 7.583 1.245 RESID 80 (F): N 120.545 120.545 122.613 -2.068 RESID 80 (F): HA 4.869 4.869 5.146 -0.277 RESID 80 (F): C 177.311 177.311 176.672 0.639 RESID 80 (F): CA 56.745 56.745 57.005 -0.260 RESID 80 (F): CB 38.211 38.211 39.564 -1.353 RESID 80 (F): H 7.581 7.581 8.504 -0.923 RESID 81 (K): N 118.568 118.568 121.164 -2.596 RESID 81 (K): HA 4.061 4.061 4.201 -0.140 RESID 81 (K): C 177.845 177.845 177.896 -0.051 RESID 81 (K): CA 58.508 58.508 58.984 -0.476 RESID 81 (K): CB 32.091 32.091 32.572 -0.481 RESID 81 (K): H 7.999 7.999 7.919 0.080 RESID 82 (T): N 111.828 111.828 111.370 0.458 RESID 82 (T): HA 4.098 4.098 4.256 -0.158 RESID 82 (T): C 174.556 174.556 174.713 -0.157 RESID 82 (T): CA 63.796 63.796 62.775 1.021 RESID 82 (T): CB 68.509 68.509 69.463 -0.954 RESID 82 (T): H 7.419 7.419 7.721 -0.302 RESID 83 (S): N 115.546 115.546 118.187 -2.641 RESID 83 (S): HA 5.000 5.000 5.119 -0.119 RESID 83 (S): C 170.371 170.371 172.627 -2.256 RESID 83 (S): CA 54.673 54.673 56.549 -1.876 RESID 83 (S): CB 63.763 63.763 64.710 -0.947 RESID 83 (S): H 7.312 7.312 7.886 -0.574 RESID 84 (P): HA 4.555 4.555 4.786 -0.231 RESID 84 (P): C 176.855 176.855 176.361 0.494 RESID 84 (P): CA 62.540 62.540 62.808 -0.268 RESID 84 (P): CB 32.083 32.083 32.437 -0.354 RESID 85 (L): N 125.147 125.147 122.802 2.345 RESID 85 (L): HA 3.813 3.813 4.215 -0.402 RESID 85 (L): C 175.168 175.168 175.170 -0.002 RESID 85 (L): CA 52.337 52.337 51.839 0.498 RESID 85 (L): CB 42.360 42.360 41.373 0.987 RESID 85 (L): H 8.171 8.171 8.352 -0.181 RESID 86 (P): HA 4.508 4.508 4.540 -0.032 RESID 86 (P): C 177.111 177.111 177.296 -0.185 RESID 86 (P): CA 62.261 62.261 62.356 -0.095 RESID 86 (P): CB 32.775 32.775 32.749 0.026 RESID 87 (D): N 123.224 123.224 121.223 2.001 RESID 87 (D): HA 4.155 4.155 4.152 0.003 RESID 87 (D): C 178.392 178.392 177.744 0.648 RESID 87 (D): CA 57.499 57.499 58.004 -0.505 RESID 87 (D): CB 40.120 40.120 40.565 -0.445 RESID 87 (D): H 8.649 8.649 8.730 -0.081 RESID 88 (K): N 115.960 115.960 116.791 -0.831 RESID 88 (K): HA 3.831 3.831 3.877 -0.046 RESID 88 (K): C 176.585 176.585 176.736 -0.151 RESID 88 (K): CA 58.259 58.259 58.255 0.004 RESID 88 (K): CB 31.734 31.734 31.422 0.312 RESID 88 (K): H 8.344 8.344 8.217 0.127 RESID 89 (W): N 116.821 116.821 118.123 -1.302 RESID 89 (W): HA 4.814 4.814 4.592 0.222 RESID 89 (W): C 176.329 176.329 178.687 -2.358 RESID 89 (W): CA 56.147 56.147 56.972 -0.825 RESID 89 (W): CB 31.502 31.502 30.385 1.117 RESID 89 (W): H 7.145 7.145 7.164 -0.019 RESID 90 (A): N 122.680 122.680 123.690 -1.010 RESID 90 (A): HA 3.866 3.866 3.943 -0.077 RESID 90 (A): C 177.965 177.965 177.854 0.111 RESID 90 (A): CA 54.711 54.711 54.782 -0.071 RESID 90 (A): CB 18.379 18.379 18.341 0.038 RESID 90 (A): H 7.456 7.456 7.955 -0.499 RESID 91 (N): N 114.054 114.054 112.725 1.329 RESID 91 (N): HA 4.815 4.815 4.791 0.024 RESID 91 (N): C 174.727 174.727 174.786 -0.059 RESID 91 (N): CA 52.389 52.389 52.590 -0.201 RESID 91 (N): CB 38.707 38.707 39.374 -0.667 RESID 91 (N): H 8.318 8.318 7.740 0.578 RESID 92 (S): N 113.359 113.359 116.701 -3.342 RESID 92 (S): HA 4.649 4.649 4.536 0.113 RESID 92 (S): C 177.033 177.033 175.396 1.637 RESID 92 (S): CA 57.599 57.599 57.975 -0.376 RESID 92 (S): CB 64.454 64.454 64.186 0.268 RESID 92 (S): H 7.255 7.255 7.576 -0.321 RESID 93 (K): N 133.672 133.672 129.807 3.865 RESID 93 (K): HA 4.130 4.130 4.134 -0.004 RESID 93 (K): C 178.763 178.763 178.105 0.658 RESID 93 (K): CA 59.129 59.129 58.922 0.207 RESID 93 (K): CB 32.083 32.083 32.324 -0.241 RESID 93 (K): H 9.608 9.608 9.020 0.588 RESID 94 (L): N 122.086 122.086 119.620 2.466 RESID 94 (L): HA 4.351 4.351 4.241 0.110 RESID 94 (L): C 178.663 178.663 178.133 0.530 RESID 94 (L): CA 57.236 57.236 58.371 -1.135 RESID 94 (L): CB 41.161 41.161 41.918 -0.757 RESID 94 (L): H 8.000 8.000 7.804 0.196 RESID 95 (L): N 118.720 118.720 118.634 0.086 RESID 95 (L): HA 3.925 3.925 3.860 0.066 RESID 95 (L): C 178.530 178.530 178.388 0.142 RESID 95 (L): CA 57.381 57.381 57.961 -0.579 RESID 95 (L): CB 40.924 40.924 41.720 -0.796 RESID 95 (L): H 7.997 7.997 7.603 0.394 RESID 96 (K): N 117.880 117.880 119.123 -1.243 RESID 96 (K): HA 4.256 4.256 3.914 0.342 RESID 96 (K): C 179.147 179.147 179.306 -0.159 RESID 96 (K): CA 59.462 59.462 60.252 -0.790 RESID 96 (K): CB 31.920 31.920 32.095 -0.175 RESID 96 (K): H 7.341 7.341 7.594 -0.253 RESID 97 (Q): N 119.660 119.660 117.982 1.678 RESID 97 (Q): HA 4.194 4.194 4.393 -0.199 RESID 97 (Q): C 179.040 179.040 179.076 -0.036 RESID 97 (Q): CA 59.082 59.082 58.455 0.627 RESID 97 (Q): CB 29.047 29.047 28.632 0.415 RESID 97 (Q): H 8.007 8.007 8.101 -0.094 RESID 98 (L): N 122.983 122.983 122.261 0.722 RESID 98 (L): HA 3.851 3.851 4.087 -0.236 RESID 98 (L): C 178.841 178.841 178.734 0.107 RESID 98 (L): CA 58.081 58.081 58.033 0.048 RESID 98 (L): CB 41.896 41.896 41.589 0.307 RESID 98 (L): H 8.425 8.425 8.319 0.106 RESID 99 (Q): N 119.099 119.099 118.410 0.689 RESID 99 (Q): HA 4.640 4.640 4.004 0.636 RESID 99 (Q): C 179.660 179.660 178.905 0.755 RESID 99 (Q): CA 57.816 57.816 59.170 -1.354 RESID 99 (Q): CB 27.417 27.417 28.682 -1.265 RESID 99 (Q): H 8.594 8.594 8.264 0.330 RESID 100 (E): N 120.803 120.803 120.009 0.794 RESID 100 (E): HA 4.111 4.111 4.125 -0.014 RESID 100 (E): C 178.870 178.870 179.112 -0.242 RESID 100 (E): CA 59.449 59.449 59.145 0.304 RESID 100 (E): CB 29.380 29.380 29.659 -0.279 RESID 100 (E): H 8.353 8.353 8.160 0.193 RESID 101 (F): N 120.752 120.752 120.030 0.722 RESID 101 (F): HA 4.473 4.473 4.458 0.015 RESID 101 (F): C 177.289 177.289 176.308 0.981 RESID 101 (F): CA 61.117 61.117 60.314 0.803 RESID 101 (F): CB 39.703 39.703 39.528 0.175 RESID 101 (F): H 8.544 8.544 8.172 0.372 RESID 102 (S): N 112.889 112.889 113.545 -0.656 RESID 102 (S): HA 3.821 3.821 4.136 -0.315 RESID 102 (S): C 176.414 176.414 176.301 0.113 RESID 102 (S): CA 61.123 61.123 60.970 0.153 RESID 102 (S): CB 63.193 63.193 63.202 -0.009 RESID 102 (S): H 8.314 8.314 8.021 0.293 RESID 103 (E): N 118.066 118.066 119.800 -1.734 RESID 103 (E): HA 4.114 4.114 4.211 -0.097 RESID 103 (E): C 177.375 177.375 177.233 0.142 RESID 103 (E): CA 57.801 57.801 58.142 -0.342 RESID 103 (E): CB 30.026 30.026 29.768 0.258 RESID 103 (E): H 7.809 7.809 7.799 0.010 RESID 104 (N): N 117.241 117.241 116.493 0.748 RESID 104 (N): HA 4.647 4.647 4.833 -0.186 RESID 104 (N): C 175.752 175.752 174.111 1.641 RESID 104 (N): CA 53.739 53.739 52.727 1.012 RESID 104 (N): CB 38.622 38.622 39.187 -0.565 RESID 104 (N): H 7.917 7.917 7.663 0.254 RESID 105 (K): N 121.903 121.903 119.293 2.610 RESID 105 (K): HA 4.068 4.068 3.155 0.913 RESID 105 (K): C 177.311 177.311 177.027 0.284 RESID 105 (K): CA 57.374 57.374 59.825 -2.451 RESID 105 (K): CB 32.037 32.037 32.515 -0.478 RESID 105 (K): H 8.093 8.093 7.570 0.523 RESID 106 (E): N 119.595 119.595 115.563 4.032 RESID 106 (E): HA 4.269 4.269 4.441 -0.172 RESID 106 (E): C 176.585 176.585 176.357 0.228 RESID 106 (E): CA 56.691 56.691 56.665 0.026 RESID 106 (E): CB 29.700 29.700 29.857 -0.157 RESID 106 (E): H 8.200 8.200 8.334 -0.134 RESID 107 (K): N 120.538 120.538 117.348 3.190 RESID 107 (K): HA 4.267 4.267 4.413 -0.146 RESID 107 (K): C 176.435 176.435 176.032 0.403 RESID 107 (K): CA 56.452 56.452 55.972 0.480 RESID 107 (K): CB 33.110 33.110 33.000 0.110 RESID 107 (K): H 7.838 7.838 8.054 -0.216 RESID 108 (E): N 122.869 122.869 120.775 2.094 RESID 108 (E): HA 4.317 4.317 4.264 0.053 RESID 108 (E): C 175.403 175.403 175.993 -0.590 RESID 108 (E): CA 56.565 56.565 56.736 -0.171 RESID 108 (E): CB 30.057 30.057 29.875 0.182 RESID 108 (E): H 8.313 8.313 7.998 0.315 N HA C CA CB H RESID 11 (M): -0.168 0.016 0.763 0.912 0.389 1.123 RESID 12 (I): -5.377 -0.014 0.174 0.546 2.529 -0.484 RESID 13 (K): -1.519 -0.308 0.382 0.727 0.851 -0.032 RESID 14 (R): 0.293 0.321 0.299 -2.679 0.334 -0.081 RESID 15 (T): -0.345 0.019 0.070 -2.037 2.244 0.195 RESID 16 (N): -2.924 -0.146 0.744 0.078 -1.029 0.419 RESID 17 (E): 1.442 -0.072 -0.987 0.604 1.353 0.204 RESID 18 (P): ----- 0.010 0.686 0.736 -0.681 ----- RESID 19 (L): 1.729 -0.120 0.582 1.087 0.427 0.157 RESID 20 (D): -2.474 -0.022 0.634 -0.621 -0.709 -0.022 RESID 21 (K): 2.089 0.013 -0.204 -0.453 -0.565 -0.295 RESID 22 (K): 2.615 -0.039 -0.104 0.109 0.392 0.924 RESID 23 (R): -1.912 -0.266 -0.772 0.933 0.061 0.622 RESID 24 (A): -2.295 -0.102 0.992 0.162 -0.219 -0.733 RESID 25 (R): 0.780 0.056 -0.600 0.137 -0.624 0.534 RESID 26 (L): 0.028 -0.036 1.182 -0.043 -0.562 0.211 RESID 27 (I): 5.204 -0.258 -0.940 1.145 -0.054 0.585 RESID 28 (Y): 0.614 0.089 1.320 -0.108 -0.856 0.025 RESID 29 (Q): -1.226 -0.036 0.499 0.105 0.543 0.631 RESID 30 (S): 1.883 -0.155 -4.499 0.736 -0.336 -0.247 RESID 31 (R): -5.783 -0.149 -0.280 -1.407 0.022 -0.230 RESID 32 (K): -0.800 0.241 1.217 -1.563 -1.071 -0.160 RESID 33 (R): -3.306 -0.037 1.333 -2.305 -5.474 0.656 RESID 34 (G): -1.718 ----- ----- 0.296 ----- -0.206 RESID 35 (I): ----- -0.019 0.264 -0.968 -1.318 -0.201 RESID 36 (L): 4.395 -0.154 0.307 0.535 0.204 0.041 RESID 37 (E): 0.748 -0.408 0.978 2.147 -0.491 1.436 RESID 38 (T): -2.642 -0.170 -1.104 -0.367 -0.277 -1.364 RESID 39 (D): 0.781 -0.070 0.594 -0.141 1.052 0.487 RESID 40 (L): -0.761 -0.109 1.629 0.757 -0.105 0.507 RESID 41 (L): -0.466 -0.008 -0.976 0.281 1.238 -0.099 RESID 42 (L): -2.486 0.223 0.076 -0.639 -1.277 0.666 RESID 43 (S): 1.215 -0.281 1.119 1.651 -0.290 0.146 RESID 44 (G): 0.098 ----- -0.196 0.329 ----- 0.028 RESID 45 (F): 3.100 -0.454 0.988 0.748 1.253 0.930 RESID 46 (A): -0.258 -0.148 1.253 0.219 -0.068 1.186 RESID 47 (A): -2.717 -0.153 -0.549 0.058 -0.645 -0.277 RESID 48 (K): -2.684 -0.015 -0.451 -0.569 0.510 -0.454 RESID 49 (Y): -3.729 0.184 0.268 -0.323 2.272 0.127 RESID 50 (L): 1.600 -0.012 1.779 2.317 -0.570 -0.114 RESID 51 (K): -2.964 -0.144 -1.472 0.531 -0.774 0.253 RESID 52 (K): -0.661 0.028 0.424 -0.845 -0.762 -0.331 RESID 53 (M): -1.527 0.141 1.156 0.870 0.993 -0.223 RESID 54 (N): -2.785 -0.075 -0.938 -1.190 -0.722 0.746 RESID 55 (E): -4.343 -0.127 -0.172 0.514 0.307 -0.043 RESID 56 (E): 2.233 -0.088 1.008 0.669 0.072 -0.463 RESID 57 (E): 2.925 -0.023 0.434 1.308 -0.155 0.815 RESID 58 (L): -1.198 -0.058 -0.159 -0.376 -0.214 0.281 RESID 59 (E): 0.859 0.269 0.266 -0.234 0.171 -0.346 RESID 60 (E): 0.307 0.109 -0.040 0.821 0.231 0.113 RESID 61 (Y): 1.944 -0.077 -1.328 1.152 -0.445 0.636 RESID 62 (D): -0.653 0.101 -0.046 -0.986 0.806 0.125 RESID 63 (S): -4.050 0.179 2.421 -0.041 -0.590 0.141 RESID 64 (L): 5.933 -0.128 -0.768 0.559 -1.679 1.140 RESID 65 (L): -4.645 -0.056 0.021 -1.106 -0.478 0.118 RESID 66 (N): 0.518 0.051 0.830 -0.202 0.377 -0.221 RESID 67 (E): -0.232 -0.022 -0.391 -0.240 -2.370 0.397 RESID 68 (L): -2.053 -0.192 0.727 0.331 -0.187 0.965 RESID 69 (D): -5.547 0.064 1.182 -0.251 0.533 -0.331 RESID 70 (W): -0.637 0.135 -0.900 0.262 -0.639 0.823 RESID 71 (D): -2.933 -0.176 -2.505 -0.128 -1.002 -1.386 RESID 72 (I): -4.874 -0.507 -0.573 1.019 0.575 -0.435 RESID 73 (Y): -3.993 -0.234 1.143 0.386 -0.293 -0.425 RESID 74 (Y): 1.686 0.025 -0.213 0.285 -1.905 0.967 RESID 75 (W): 2.521 0.358 1.798 -1.620 0.589 1.057 RESID 76 (A): 1.957 -0.299 -0.848 1.033 0.238 1.141 RESID 77 (T): -4.344 -0.053 -1.073 0.515 0.845 -0.080 RESID 78 (K): -5.186 -0.753 0.203 0.023 -2.610 -0.126 RESID 79 (N): 1.311 0.121 1.892 -1.885 -2.329 1.245 RESID 80 (F): -2.068 -0.277 0.639 -0.260 -1.353 -0.923 RESID 81 (K): -2.596 -0.140 -0.051 -0.476 -0.481 0.080 RESID 82 (T): 0.458 -0.158 -0.157 1.021 -0.954 -0.302 RESID 83 (S): -2.641 -0.119 -2.256 -1.876 -0.947 -0.574 RESID 84 (P): ----- -0.231 0.494 -0.268 -0.354 ----- RESID 85 (L): 2.345 -0.402 -0.002 0.498 0.987 -0.181 RESID 86 (P): ----- -0.032 -0.185 -0.095 0.026 ----- RESID 87 (D): 2.001 0.003 0.648 -0.505 -0.445 -0.081 RESID 88 (K): -0.831 -0.046 -0.151 0.004 0.312 0.127 RESID 89 (W): -1.302 0.222 -2.358 -0.825 1.117 -0.019 RESID 90 (A): -1.010 -0.077 0.111 -0.071 0.038 -0.499 RESID 91 (N): 1.329 0.024 -0.059 -0.201 -0.667 0.578 RESID 92 (S): -3.342 0.113 1.637 -0.376 0.268 -0.321 RESID 93 (K): 3.865 -0.004 0.658 0.207 -0.241 0.588 RESID 94 (L): 2.466 0.110 0.530 -1.135 -0.757 0.196 RESID 95 (L): 0.086 0.066 0.142 -0.579 -0.796 0.394 RESID 96 (K): -1.243 0.342 -0.159 -0.790 -0.175 -0.253 RESID 97 (Q): 1.678 -0.199 -0.036 0.627 0.415 -0.094 RESID 98 (L): 0.722 -0.236 0.107 0.048 0.307 0.106 RESID 99 (Q): 0.689 0.636 0.755 -1.354 -1.265 0.330 RESID 100 (E): 0.794 -0.014 -0.242 0.304 -0.279 0.193 RESID 101 (F): 0.722 0.015 0.981 0.803 0.175 0.372 RESID 102 (S): -0.656 -0.315 0.113 0.153 -0.009 0.293 RESID 103 (E): -1.734 -0.097 0.142 -0.342 0.258 0.010 RESID 104 (N): 0.748 -0.186 1.641 1.012 -0.565 0.254 RESID 105 (K): 2.610 0.913 0.284 -2.451 -0.478 0.523 RESID 106 (E): 4.032 -0.172 0.228 0.026 -0.157 -0.134 RESID 107 (K): 3.190 -0.146 0.403 0.480 0.110 -0.216 RESID 108 (E): 2.094 0.053 -0.590 -0.171 0.182 0.315 DATA CS_STAT_INFO N RMS: 2.564 ppm Count: 94 Average Difference: 0.372 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 101 Average Difference: 0.040 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 98 Average Difference: -0.141 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 99 Average Difference: 0.023 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 97 Average Difference: 0.190 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 95 Average Difference: -0.149 +/- 0.536 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.627 0.015 RESID 10 (H): C 174.891 174.891 174.934 -0.043 RESID 10 (H): CA 56.030 56.030 57.141 -1.111 RESID 10 (H): CB 30.113 30.113 30.276 -0.163 RESID 11 (M): N 121.211 121.211 117.395 3.816 RESID 11 (M): HA 4.417 4.417 4.225 0.192 RESID 11 (M): C 175.709 175.709 175.113 0.596 RESID 11 (M): CA 55.405 55.405 55.887 -0.482 RESID 11 (M): CB 32.776 32.776 32.255 0.521 RESID 11 (M): H 8.179 8.179 8.018 0.161 RESID 12 (I): N 122.511 122.511 121.259 1.252 RESID 12 (I): HA 4.123 4.123 4.377 -0.254 RESID 12 (I): C 175.809 175.809 175.839 -0.030 RESID 12 (I): CA 60.802 60.802 60.330 0.472 RESID 12 (I): CB 38.531 38.531 39.901 -1.370 RESID 12 (I): H 8.088 8.088 8.259 -0.171 RESID 13 (K): N 126.072 126.072 126.015 0.057 RESID 13 (K): HA 4.328 4.328 4.258 0.070 RESID 13 (K): C 176.108 176.108 176.343 -0.235 RESID 13 (K): CA 56.053 56.053 57.056 -1.003 RESID 13 (K): CB 32.915 32.915 31.818 1.097 RESID 13 (K): H 8.381 8.381 8.656 -0.275 RESID 14 (R): N 123.714 123.714 122.949 0.765 RESID 14 (R): HA 4.444 4.444 4.404 0.040 RESID 14 (R): C 176.428 176.428 176.416 0.012 RESID 14 (R): CA 55.742 55.742 55.782 -0.041 RESID 14 (R): CB 30.781 30.781 30.841 -0.060 RESID 14 (R): H 8.484 8.484 8.367 0.117 RESID 15 (T): N 115.338 115.338 118.022 -2.684 RESID 15 (T): HA 4.367 4.367 4.309 0.058 RESID 15 (T): C 174.172 174.172 174.462 -0.290 RESID 15 (T): CA 61.501 61.501 63.405 -1.904 RESID 15 (T): CB 69.868 69.868 68.260 1.608 RESID 15 (T): H 8.279 8.279 8.022 0.257 RESID 16 (N): N 120.727 120.727 126.137 -5.410 RESID 16 (N): HA 4.678 4.678 4.858 -0.180 RESID 16 (N): C 174.482 174.482 173.276 1.206 RESID 16 (N): CA 53.072 53.072 52.040 1.032 RESID 16 (N): CB 38.381 38.381 39.780 -1.399 RESID 16 (N): H 8.612 8.612 8.340 0.272 RESID 17 (E): N 123.790 123.790 119.997 3.793 RESID 17 (E): HA 4.601 4.601 4.656 -0.055 RESID 17 (E): C 173.823 173.823 174.758 -0.935 RESID 17 (E): CA 53.965 53.965 54.094 -0.130 RESID 17 (E): CB 31.763 31.763 29.322 2.441 RESID 17 (E): H 8.113 8.113 8.449 -0.336 RESID 18 (P): HA 4.515 4.515 4.384 0.131 RESID 18 (P): C 177.709 177.709 177.212 0.497 RESID 18 (P): CA 62.765 62.765 62.365 0.400 RESID 18 (P): CB 32.481 32.481 32.618 -0.137 RESID 19 (L): N 123.760 123.760 122.952 0.808 RESID 19 (L): HA 4.006 4.006 4.023 -0.017 RESID 19 (L): C 178.307 178.307 178.535 -0.228 RESID 19 (L): CA 58.463 58.463 57.979 0.484 RESID 19 (L): CB 41.798 41.798 40.926 0.872 RESID 19 (L): H 8.720 8.720 8.575 0.145 RESID 20 (D): N 115.650 115.650 119.137 -3.487 RESID 20 (D): HA 4.361 4.361 4.397 -0.036 RESID 20 (D): C 179.531 179.531 178.922 0.609 RESID 20 (D): CA 57.087 57.087 57.796 -0.709 RESID 20 (D): CB 39.321 39.321 40.109 -0.788 RESID 20 (D): H 8.829 8.829 8.852 -0.023 RESID 21 (K): N 121.462 121.462 119.603 1.859 RESID 21 (K): HA 4.132 4.132 4.156 -0.024 RESID 21 (K): C 178.421 178.421 178.729 -0.308 RESID 21 (K): CA 58.283 58.283 58.582 -0.299 RESID 21 (K): CB 31.980 31.980 32.487 -0.507 RESID 21 (K): H 7.352 7.352 7.665 -0.313 RESID 22 (K): N 123.296 123.296 121.192 2.104 RESID 22 (K): HA 3.990 3.990 4.380 -0.390 RESID 22 (K): C 178.179 178.179 178.535 -0.356 RESID 22 (K): CA 59.854 59.854 59.361 0.493 RESID 22 (K): CB 32.787 32.787 32.566 0.221 RESID 22 (K): H 8.407 8.407 8.339 0.068 RESID 23 (R): N 116.950 116.950 119.594 -2.644 RESID 23 (R): HA 3.734 3.734 4.070 -0.336 RESID 23 (R): C 177.460 177.460 178.409 -0.949 RESID 23 (R): CA 60.505 60.505 59.453 1.052 RESID 23 (R): CB 30.267 30.267 30.163 0.103 RESID 23 (R): H 8.594 8.594 8.000 0.594 RESID 24 (A): N 118.391 118.391 121.390 -2.999 RESID 24 (A): HA 4.044 4.044 4.131 -0.087 RESID 24 (A): C 180.514 180.514 179.726 0.788 RESID 24 (A): CA 55.069 55.069 55.083 -0.014 RESID 24 (A): CB 17.934 17.934 18.125 -0.191 RESID 24 (A): H 7.505 7.505 7.724 -0.219 RESID 25 (R): N 120.413 120.413 119.310 1.103 RESID 25 (R): HA 4.207 4.207 4.235 -0.028 RESID 25 (R): C 178.058 178.058 178.865 -0.807 RESID 25 (R): CA 59.393 59.393 58.705 0.688 RESID 25 (R): CB 29.612 29.612 30.177 -0.565 RESID 25 (R): H 8.291 8.291 7.838 0.453 RESID 26 (L): N 119.205 119.205 119.725 -0.520 RESID 26 (L): HA 4.145 4.145 4.214 -0.069 RESID 26 (L): C 180.642 180.642 179.229 1.413 RESID 26 (L): CA 57.775 57.775 57.836 -0.061 RESID 26 (L): CB 41.700 41.700 42.201 -0.501 RESID 26 (L): H 8.305 8.305 8.332 -0.027 RESID 27 (I): N 123.643 123.643 119.170 4.473 RESID 27 (I): HA 3.601 3.601 3.837 -0.236 RESID 27 (I): C 177.716 177.716 178.687 -0.971 RESID 27 (I): CA 66.152 66.152 65.103 1.049 RESID 27 (I): CB 37.841 37.841 37.880 -0.039 RESID 27 (I): H 8.488 8.488 7.940 0.548 RESID 28 (Y): N 121.443 121.443 120.771 0.672 RESID 28 (Y): HA 4.215 4.215 4.006 0.209 RESID 28 (Y): C 178.656 178.656 177.413 1.243 RESID 28 (Y): CA 61.443 61.443 61.862 -0.419 RESID 28 (Y): CB 37.834 37.834 38.169 -0.335 RESID 28 (Y): H 7.832 7.832 8.123 -0.291 RESID 29 (Q): N 115.999 115.999 116.637 -0.638 RESID 29 (Q): HA 3.861 3.861 3.675 0.186 RESID 29 (Q): C 178.537 178.537 178.056 0.481 RESID 29 (Q): CA 58.197 58.197 57.990 0.207 RESID 29 (Q): CB 29.288 29.288 28.558 0.730 RESID 29 (Q): H 8.965 8.965 7.982 0.983 RESID 30 (S): N 115.599 115.599 114.953 0.646 RESID 30 (S): HA 4.100 4.100 4.311 -0.210 RESID 30 (S): C 171.004 171.004 176.188 -5.184 RESID 30 (S): CA 61.818 61.818 60.970 0.848 RESID 30 (S): CB 63.196 63.196 62.975 0.221 RESID 30 (S): H 7.643 7.643 7.901 -0.258 RESID 31 (R): N 114.000 114.000 120.321 -6.321 RESID 31 (R): HA 4.626 4.626 4.298 0.328 RESID 31 (R): C 176.556 176.556 176.332 0.224 RESID 31 (R): CA 55.010 55.010 56.865 -1.855 RESID 31 (R): CB 30.659 30.659 30.852 -0.193 RESID 31 (R): H 6.987 6.987 7.438 -0.451 RESID 32 (K): N 120.507 120.507 120.509 -0.002 RESID 32 (K): HA 4.505 4.505 4.263 0.242 RESID 32 (K): C 176.577 176.577 175.194 1.383 RESID 32 (K): CA 54.191 54.191 56.130 -1.939 RESID 32 (K): CB 31.070 31.070 32.747 -1.677 RESID 32 (K): H 7.245 7.245 7.282 -0.037 RESID 33 (R): N 119.630 119.630 122.513 -2.883 RESID 33 (R): HA 4.476 4.476 4.508 -0.032 RESID 33 (R): C 177.289 177.289 175.775 1.514 RESID 33 (R): CA 52.389 52.389 54.336 -1.947 RESID 33 (R): CB 27.343 27.343 32.393 -5.050 RESID 33 (R): H 8.831 8.831 7.825 1.006 RESID 34 (G): N 107.776 107.776 108.829 -1.053 RESID 34 (G): CA 45.913 45.913 45.696 0.217 RESID 34 (G): H 8.652 8.652 8.422 0.230 RESID 35 (I): HA 4.346 4.346 4.262 0.084 RESID 35 (I): C 175.624 175.624 176.089 -0.465 RESID 35 (I): CA 58.004 58.004 59.581 -1.577 RESID 35 (I): CB 38.883 38.883 40.157 -1.274 RESID 35 (I): H 6.841 6.841 7.124 -0.283 RESID 36 (L): N 128.200 128.200 122.924 5.276 RESID 36 (L): HA 3.940 3.940 4.337 -0.397 RESID 36 (L): C 177.994 177.994 178.632 -0.638 RESID 36 (L): CA 58.018 58.018 57.019 0.999 RESID 36 (L): CB 41.883 41.883 40.938 0.945 RESID 36 (L): H 8.518 8.518 8.576 -0.058 RESID 37 (E): N 118.515 118.515 119.062 -0.547 RESID 37 (E): HA 3.540 3.540 3.893 -0.353 RESID 37 (E): C 179.332 179.332 178.634 0.698 RESID 37 (E): CA 61.507 61.507 59.453 2.054 RESID 37 (E): CB 27.735 27.735 27.740 -0.005 RESID 37 (E): H 9.964 9.964 8.269 1.695 RESID 38 (T): N 111.283 111.283 114.944 -3.661 RESID 38 (T): HA 3.867 3.867 3.997 -0.130 RESID 38 (T): C 175.061 175.061 176.205 -1.144 RESID 38 (T): CA 65.735 65.735 66.249 -0.513 RESID 38 (T): CB 67.623 67.623 67.927 -0.304 RESID 38 (T): H 6.425 6.425 7.160 -0.735 RESID 39 (D): N 124.325 124.325 123.623 0.702 RESID 39 (D): HA 4.513 4.513 4.590 -0.077 RESID 39 (D): C 179.225 179.225 178.724 0.501 RESID 39 (D): CA 57.098 57.098 58.048 -0.950 RESID 39 (D): CB 41.883 41.883 40.644 1.239 RESID 39 (D): H 7.997 7.997 7.730 0.267 RESID 40 (L): N 118.757 118.757 119.245 -0.488 RESID 40 (L): HA 4.011 4.011 4.074 -0.063 RESID 40 (L): C 180.528 180.528 179.728 0.800 RESID 40 (L): CA 58.092 58.092 57.287 0.805 RESID 40 (L): CB 41.798 41.798 41.882 -0.084 RESID 40 (L): H 8.623 8.623 7.888 0.735 RESID 41 (L): N 119.923 119.923 120.911 -0.988 RESID 41 (L): HA 4.393 4.393 4.347 0.046 RESID 41 (L): C 177.631 177.631 178.419 -0.788 RESID 41 (L): CA 58.357 58.357 58.298 0.059 RESID 41 (L): CB 43.339 43.339 42.062 1.277 RESID 41 (L): H 7.382 7.382 7.790 -0.408 RESID 42 (L): N 115.623 115.623 118.280 -2.657 RESID 42 (L): HA 4.273 4.273 3.996 0.277 RESID 42 (L): C 179.489 179.489 179.504 -0.015 RESID 42 (L): CA 57.569 57.569 57.786 -0.217 RESID 42 (L): CB 40.484 40.484 41.652 -1.168 RESID 42 (L): H 8.963 8.963 8.246 0.717 RESID 43 (S): N 115.349 115.349 114.877 0.472 RESID 43 (S): HA 4.039 4.039 4.367 -0.328 RESID 43 (S): C 178.200 178.200 176.913 1.287 RESID 43 (S): CA 62.665 62.665 62.248 0.417 RESID 43 (S): CB 62.476 62.476 62.831 -0.355 RESID 43 (S): H 8.535 8.535 8.567 -0.032 RESID 44 (G): N 110.034 110.034 110.007 0.027 RESID 44 (G): C 175.624 175.624 175.700 -0.076 RESID 44 (G): CA 47.144 47.144 46.907 0.237 RESID 44 (G): H 7.812 7.812 7.701 0.111 RESID 45 (F): N 125.487 125.487 122.332 3.155 RESID 45 (F): HA 2.938 2.938 3.411 -0.473 RESID 45 (F): C 177.482 177.482 176.397 1.085 RESID 45 (F): CA 61.245 61.245 60.563 0.681 RESID 45 (F): CB 39.919 39.919 38.620 1.299 RESID 45 (F): H 8.542 8.542 7.931 0.611 RESID 46 (A): N 121.034 121.034 121.489 -0.455 RESID 46 (A): HA 3.732 3.732 3.925 -0.193 RESID 46 (A): C 179.916 179.916 179.230 0.686 RESID 46 (A): CA 54.708 54.708 54.752 -0.044 RESID 46 (A): CB 18.097 18.097 17.892 0.205 RESID 46 (A): H 9.262 9.262 7.989 1.273 RESID 47 (A): N 117.642 117.642 120.538 -2.896 RESID 47 (A): HA 3.971 3.971 4.096 -0.125 RESID 47 (A): C 178.250 178.250 178.811 -0.561 RESID 47 (A): CA 54.383 54.383 54.414 -0.032 RESID 47 (A): CB 18.201 18.201 18.666 -0.465 RESID 47 (A): H 7.481 7.481 7.831 -0.350 RESID 48 (K): N 115.388 115.388 118.006 -2.618 RESID 48 (K): HA 4.100 4.100 4.078 0.022 RESID 48 (K): C 177.845 177.845 178.219 -0.374 RESID 48 (K): CA 57.760 57.760 58.300 -0.540 RESID 48 (K): CB 33.786 33.786 33.225 0.561 RESID 48 (K): H 7.056 7.056 7.504 -0.448 RESID 49 (Y): N 112.714 112.714 116.571 -3.857 RESID 49 (Y): HA 4.296 4.296 4.121 0.175 RESID 49 (Y): C 178.272 178.272 177.642 0.630 RESID 49 (Y): CA 60.123 60.123 61.065 -0.941 RESID 49 (Y): CB 40.260 40.260 38.355 1.905 RESID 49 (Y): H 7.941 7.941 7.749 0.192 RESID 50 (L): N 120.890 120.890 118.709 2.181 RESID 50 (L): HA 3.975 3.975 3.899 0.076 RESID 50 (L): C 180.108 180.108 178.366 1.742 RESID 50 (L): CA 59.709 59.709 57.563 2.146 RESID 50 (L): CB 40.837 40.837 41.214 -0.377 RESID 50 (L): H 7.945 7.945 7.748 0.197 RESID 51 (K): N 115.335 115.335 117.858 -2.523 RESID 51 (K): HA 3.858 3.858 4.017 -0.159 RESID 51 (K): C 176.051 176.051 177.374 -1.323 RESID 51 (K): CA 58.805 58.805 58.562 0.243 RESID 51 (K): CB 31.507 31.507 32.131 -0.624 RESID 51 (K): H 8.463 8.463 8.239 0.224 RESID 52 (K): N 115.175 115.175 115.484 -0.309 RESID 52 (K): HA 4.410 4.410 4.343 0.067 RESID 52 (K): C 176.777 176.777 176.983 -0.206 RESID 52 (K): CA 55.085 55.085 56.124 -1.040 RESID 52 (K): CB 33.116 33.116 33.941 -0.825 RESID 52 (K): H 7.232 7.232 7.532 -0.300 RESID 53 (M): N 120.127 120.127 119.263 0.864 RESID 53 (M): HA 4.485 4.485 4.231 0.254 RESID 53 (M): C 176.179 176.179 176.067 0.112 RESID 53 (M): CA 57.091 57.091 56.208 0.883 RESID 53 (M): CB 34.125 34.125 33.334 0.791 RESID 53 (M): H 7.175 7.175 7.871 -0.696 RESID 54 (N): N 120.819 120.819 121.081 -0.262 RESID 54 (N): HA 4.765 4.765 4.890 -0.125 RESID 54 (N): C 175.154 175.154 176.167 -1.013 RESID 54 (N): CA 50.941 50.941 52.211 -1.270 RESID 54 (N): CB 38.535 38.535 39.310 -0.775 RESID 54 (N): H 9.045 9.045 8.623 0.422 RESID 55 (E): N 116.971 116.971 121.555 -4.584 RESID 55 (E): HA 3.824 3.824 3.905 -0.081 RESID 55 (E): C 178.122 178.122 178.335 -0.213 RESID 55 (E): CA 61.252 61.252 60.767 0.485 RESID 55 (E): CB 29.669 29.669 29.497 0.172 RESID 55 (E): H 8.891 8.891 8.927 -0.036 RESID 56 (E): N 119.652 119.652 117.648 2.004 RESID 56 (E): HA 4.137 4.137 4.221 -0.084 RESID 56 (E): C 179.937 179.937 179.111 0.826 RESID 56 (E): CA 59.816 59.816 59.243 0.573 RESID 56 (E): CB 29.082 29.082 28.850 0.232 RESID 56 (E): H 8.366 8.366 8.933 -0.567 RESID 57 (E): N 122.119 122.119 120.471 1.648 RESID 57 (E): HA 4.265 4.265 4.201 0.064 RESID 57 (E): C 179.332 179.332 179.323 0.009 RESID 57 (E): CA 59.159 59.159 58.746 0.413 RESID 57 (E): CB 29.300 29.300 29.503 -0.203 RESID 57 (E): H 8.491 8.491 7.620 0.871 RESID 58 (L): N 119.424 119.424 119.688 -0.264 RESID 58 (L): HA 4.136 4.136 4.125 0.011 RESID 58 (L): C 179.218 179.218 179.240 -0.022 RESID 58 (L): CA 57.685 57.685 58.227 -0.542 RESID 58 (L): CB 41.850 41.850 41.804 0.046 RESID 58 (L): H 8.693 8.693 8.414 0.279 RESID 59 (E): N 118.813 118.813 117.676 1.137 RESID 59 (E): HA 4.300 4.300 4.096 0.204 RESID 59 (E): C 179.361 179.361 179.154 0.207 RESID 59 (E): CA 59.039 59.039 59.043 -0.004 RESID 59 (E): CB 29.105 29.105 29.008 0.097 RESID 59 (E): H 8.009 8.009 8.246 -0.237 RESID 60 (E): N 121.472 121.472 121.409 0.063 RESID 60 (E): HA 4.256 4.256 4.149 0.107 RESID 60 (E): C 178.451 178.451 178.486 -0.035 RESID 60 (E): CA 59.649 59.649 58.573 1.076 RESID 60 (E): CB 29.764 29.764 29.373 0.391 RESID 60 (E): H 7.867 7.867 7.802 0.065 RESID 61 (Y): N 121.955 121.955 120.310 1.645 RESID 61 (Y): HA 4.134 4.134 4.299 -0.165 RESID 61 (Y): C 176.278 176.278 177.530 -1.252 RESID 61 (Y): CA 62.171 62.171 60.944 1.227 RESID 61 (Y): CB 38.190 38.190 38.580 -0.390 RESID 61 (Y): H 8.675 8.675 8.259 0.416 RESID 62 (D): N 118.314 118.314 119.269 -0.955 RESID 62 (D): HA 4.263 4.263 4.195 0.068 RESID 62 (D): C 178.464 178.464 178.601 -0.137 RESID 62 (D): CA 56.745 56.745 57.316 -0.571 RESID 62 (D): CB 41.545 41.545 40.299 1.246 RESID 62 (D): H 8.481 8.481 8.139 0.342 RESID 63 (S): N 111.380 111.380 115.384 -4.004 RESID 63 (S): HA 4.361 4.361 4.205 0.156 RESID 63 (S): C 178.763 178.763 176.677 2.086 RESID 63 (S): CA 61.824 61.824 61.505 0.319 RESID 63 (S): CB 62.830 62.830 63.445 -0.615 RESID 63 (S): H 7.779 7.779 7.663 0.116 RESID 64 (L): N 127.444 127.444 122.408 5.036 RESID 64 (L): HA 4.056 4.056 4.225 -0.169 RESID 64 (L): C 177.688 177.688 178.180 -0.492 RESID 64 (L): CA 58.051 58.051 57.394 0.657 RESID 64 (L): CB 40.175 40.175 42.032 -1.857 RESID 64 (L): H 8.616 8.616 7.570 1.046 RESID 65 (L): N 114.503 114.503 118.850 -4.347 RESID 65 (L): HA 3.768 3.768 3.811 -0.043 RESID 65 (L): C 178.506 178.506 177.997 0.509 RESID 65 (L): CA 56.365 56.365 57.215 -0.850 RESID 65 (L): CB 40.463 40.463 40.983 -0.520 RESID 65 (L): H 7.700 7.700 7.812 -0.112 RESID 66 (N): N 116.208 116.208 115.312 0.896 RESID 66 (N): HA 4.739 4.739 4.696 0.043 RESID 66 (N): C 176.008 176.008 175.068 0.940 RESID 66 (N): CA 53.886 53.886 53.724 0.162 RESID 66 (N): CB 39.259 39.259 38.852 0.407 RESID 66 (N): H 7.533 7.533 7.694 -0.161 RESID 67 (E): N 120.300 120.300 120.514 -0.214 RESID 67 (E): HA 4.489 4.489 4.542 -0.053 RESID 67 (E): C 175.410 175.410 175.773 -0.363 RESID 67 (E): CA 54.966 54.966 54.911 0.055 RESID 67 (E): CB 28.420 28.420 30.962 -2.542 RESID 67 (E): H 7.948 7.948 7.493 0.455 RESID 68 (L): N 120.037 120.037 122.042 -2.005 RESID 68 (L): HA 4.130 4.130 4.262 -0.132 RESID 68 (L): C 178.720 178.720 177.665 1.055 RESID 68 (L): CA 54.706 54.706 54.632 0.074 RESID 68 (L): CB 41.508 41.508 42.219 -0.711 RESID 68 (L): H 9.451 9.451 8.426 1.025 RESID 69 (D): N 120.774 120.774 125.497 -4.723 RESID 69 (D): HA 4.177 4.177 4.117 0.060 RESID 69 (D): C 179.446 179.446 178.279 1.167 RESID 69 (D): CA 58.637 58.637 58.246 0.391 RESID 69 (D): CB 40.854 40.854 40.480 0.374 RESID 69 (D): H 8.445 8.445 8.805 -0.360 RESID 70 (W): N 117.865 117.865 119.146 -1.281 RESID 70 (W): HA 4.118 4.118 4.248 -0.130 RESID 70 (W): C 176.983 176.983 178.281 -1.298 RESID 70 (W): CA 60.103 60.103 60.266 -0.163 RESID 70 (W): CB 28.391 28.391 29.137 -0.746 RESID 70 (W): H 8.809 8.809 8.059 0.750 RESID 71 (D): N 116.993 116.993 119.313 -2.320 RESID 71 (D): HA 3.862 3.862 4.071 -0.209 RESID 71 (D): C 175.218 175.218 177.643 -2.425 RESID 71 (D): CA 57.453 57.453 58.020 -0.567 RESID 71 (D): CB 38.723 38.723 39.762 -1.039 RESID 71 (D): H 6.134 6.134 7.510 -1.376 RESID 72 (I): N 115.361 115.361 119.658 -4.297 RESID 72 (I): HA 2.872 2.872 2.932 -0.060 RESID 72 (I): C 177.097 177.097 177.559 -0.462 RESID 72 (I): CA 66.119 66.119 64.755 1.364 RESID 72 (I): CB 38.279 38.279 37.539 0.740 RESID 72 (I): H 7.302 7.302 7.414 -0.112 RESID 73 (Y): N 116.121 116.121 120.283 -4.162 RESID 73 (Y): HA 3.741 3.741 3.898 -0.157 RESID 73 (Y): C 178.827 178.827 177.069 1.758 RESID 73 (Y): CA 62.150 62.150 61.816 0.334 RESID 73 (Y): CB 38.172 38.172 38.383 -0.211 RESID 73 (Y): H 7.327 7.327 7.606 -0.279 RESID 74 (Y): N 121.029 121.029 118.618 2.411 RESID 74 (Y): HA 4.276 4.276 4.262 0.014 RESID 74 (Y): C 178.165 178.165 178.225 -0.060 RESID 74 (Y): CA 59.277 59.277 59.727 -0.451 RESID 74 (Y): CB 35.784 35.784 38.154 -2.369 RESID 74 (Y): H 8.922 8.922 8.064 0.858 RESID 75 (W): N 121.118 121.118 119.532 1.586 RESID 75 (W): HA 4.755 4.755 3.501 1.254 RESID 75 (W): C 180.599 180.599 178.467 2.132 RESID 75 (W): CA 57.770 57.770 58.648 -0.878 RESID 75 (W): CB 28.411 28.411 27.617 0.794 RESID 75 (W): H 9.201 9.201 8.052 1.149 RESID 76 (A): N 122.129 122.129 121.821 0.308 RESID 76 (A): HA 3.956 3.956 4.079 -0.123 RESID 76 (A): C 177.546 177.546 179.713 -2.167 RESID 76 (A): CA 55.200 55.200 54.567 0.633 RESID 76 (A): CB 19.225 19.225 18.435 0.790 RESID 76 (A): H 8.761 8.761 7.465 1.296 RESID 77 (T): N 102.584 102.584 109.341 -6.757 RESID 77 (T): HA 4.192 4.192 3.917 0.275 RESID 77 (T): C 173.425 173.425 175.485 -2.060 RESID 77 (T): CA 60.767 60.767 62.996 -2.229 RESID 77 (T): CB 69.573 69.573 69.042 0.531 RESID 77 (T): H 7.411 7.411 7.615 -0.204 RESID 78 (K): N 116.069 116.069 117.972 -1.903 RESID 78 (K): HA 2.830 2.830 3.746 -0.916 RESID 78 (K): C 174.514 174.514 175.828 -1.314 RESID 78 (K): CA 57.242 57.242 57.554 -0.312 RESID 78 (K): CB 28.333 28.333 30.732 -2.399 RESID 78 (K): H 7.420 7.420 7.647 -0.227 RESID 79 (N): N 120.318 120.318 116.479 3.839 RESID 79 (N): HA 4.797 4.797 4.719 0.078 RESID 79 (N): C 175.581 175.581 176.657 -1.076 RESID 79 (N): CA 50.595 50.595 55.191 -4.596 RESID 79 (N): CB 36.999 36.999 39.713 -2.714 RESID 79 (N): H 8.828 8.828 7.618 1.210 RESID 80 (F): N 120.545 120.545 116.037 4.508 RESID 80 (F): HA 4.869 4.869 4.080 0.789 RESID 80 (F): C 177.311 177.311 177.023 0.288 RESID 80 (F): CA 56.745 56.745 61.289 -4.544 RESID 80 (F): CB 38.211 38.211 37.304 0.907 RESID 80 (F): H 7.581 7.581 7.952 -0.371 RESID 81 (K): N 118.568 118.568 118.462 0.106 RESID 81 (K): HA 4.061 4.061 3.796 0.265 RESID 81 (K): C 177.845 177.845 177.159 0.686 RESID 81 (K): CA 58.508 58.508 58.915 -0.407 RESID 81 (K): CB 32.091 32.091 31.199 0.892 RESID 81 (K): H 7.999 7.999 8.356 -0.357 RESID 82 (T): N 111.828 111.828 112.499 -0.671 RESID 82 (T): HA 4.098 4.098 4.235 -0.137 RESID 82 (T): C 174.556 174.556 174.860 -0.304 RESID 82 (T): CA 63.796 63.796 62.482 1.314 RESID 82 (T): CB 68.509 68.509 69.574 -1.065 RESID 82 (T): H 7.419 7.419 7.698 -0.279 RESID 83 (S): N 115.546 115.546 119.245 -3.699 RESID 83 (S): HA 5.000 5.000 5.076 -0.076 RESID 83 (S): C 170.371 170.371 172.355 -1.984 RESID 83 (S): CA 54.673 54.673 56.663 -1.990 RESID 83 (S): CB 63.763 63.763 64.499 -0.736 RESID 83 (S): H 7.312 7.312 7.715 -0.403 RESID 84 (P): HA 4.555 4.555 4.721 -0.166 RESID 84 (P): C 176.855 176.855 176.161 0.694 RESID 84 (P): CA 62.540 62.540 62.383 0.157 RESID 84 (P): CB 32.083 32.083 32.593 -0.510 RESID 85 (L): N 125.147 125.147 120.988 4.159 RESID 85 (L): HA 3.813 3.813 4.453 -0.640 RESID 85 (L): C 175.168 175.168 175.329 -0.161 RESID 85 (L): CA 52.337 52.337 52.012 0.325 RESID 85 (L): CB 42.360 42.360 41.480 0.880 RESID 85 (L): H 8.171 8.171 8.182 -0.011 RESID 86 (P): HA 4.508 4.508 4.669 -0.161 RESID 86 (P): C 177.111 177.111 176.752 0.359 RESID 86 (P): CA 62.261 62.261 62.250 0.011 RESID 86 (P): CB 32.775 32.775 32.999 -0.224 RESID 87 (D): N 123.224 123.224 120.003 3.221 RESID 87 (D): HA 4.155 4.155 4.352 -0.197 RESID 87 (D): C 178.392 178.392 176.837 1.555 RESID 87 (D): CA 57.499 57.499 56.336 1.163 RESID 87 (D): CB 40.120 40.120 40.576 -0.456 RESID 87 (D): H 8.649 8.649 8.421 0.228 RESID 88 (K): N 115.960 115.960 116.382 -0.422 RESID 88 (K): HA 3.831 3.831 3.969 -0.138 RESID 88 (K): C 176.585 176.585 176.169 0.416 RESID 88 (K): CA 58.259 58.259 57.934 0.324 RESID 88 (K): CB 31.734 31.734 31.686 0.049 RESID 88 (K): H 8.344 8.344 8.179 0.165 RESID 89 (W): N 116.821 116.821 118.230 -1.409 RESID 89 (W): HA 4.814 4.814 4.561 0.253 RESID 89 (W): C 176.329 176.329 175.905 0.424 RESID 89 (W): CA 56.147 56.147 55.810 0.337 RESID 89 (W): CB 31.502 31.502 30.321 1.181 RESID 89 (W): H 7.145 7.145 7.057 0.088 RESID 90 (A): N 122.680 122.680 122.313 0.367 RESID 90 (A): HA 3.866 3.866 4.180 -0.314 RESID 90 (A): C 177.965 177.965 176.892 1.073 RESID 90 (A): CA 54.711 54.711 53.575 1.136 RESID 90 (A): CB 18.379 18.379 18.151 0.228 RESID 90 (A): H 7.456 7.456 7.358 0.098 RESID 91 (N): N 114.054 114.054 118.134 -4.080 RESID 91 (N): HA 4.815 4.815 4.395 0.420 RESID 91 (N): C 174.727 174.727 174.376 0.351 RESID 91 (N): CA 52.389 52.389 53.928 -1.538 RESID 91 (N): CB 38.707 38.707 37.381 1.326 RESID 91 (N): H 8.318 8.318 8.830 -0.512 RESID 92 (S): N 113.359 113.359 116.390 -3.031 RESID 92 (S): HA 4.649 4.649 4.532 0.117 RESID 92 (S): C 177.033 177.033 175.391 1.642 RESID 92 (S): CA 57.599 57.599 57.797 -0.198 RESID 92 (S): CB 64.454 64.454 64.435 0.019 RESID 92 (S): H 7.255 7.255 7.791 -0.536 RESID 93 (K): N 133.672 133.672 129.164 4.508 RESID 93 (K): HA 4.130 4.130 4.134 -0.004 RESID 93 (K): C 178.763 178.763 178.121 0.642 RESID 93 (K): CA 59.129 59.129 59.393 -0.264 RESID 93 (K): CB 32.083 32.083 32.461 -0.378 RESID 93 (K): H 9.608 9.608 8.949 0.659 RESID 94 (L): N 122.086 122.086 120.428 1.658 RESID 94 (L): HA 4.351 4.351 4.560 -0.209 RESID 94 (L): C 178.663 178.663 178.859 -0.196 RESID 94 (L): CA 57.236 57.236 57.819 -0.583 RESID 94 (L): CB 41.161 41.161 41.825 -0.664 RESID 94 (L): H 8.000 8.000 8.181 -0.181 RESID 95 (L): N 118.720 118.720 119.410 -0.690 RESID 95 (L): HA 3.925 3.925 3.927 -0.002 RESID 95 (L): C 178.530 178.530 178.361 0.169 RESID 95 (L): CA 57.381 57.381 58.140 -0.759 RESID 95 (L): CB 40.924 40.924 41.723 -0.799 RESID 95 (L): H 7.997 7.997 7.711 0.286 RESID 96 (K): N 117.880 117.880 118.944 -1.064 RESID 96 (K): HA 4.256 4.256 4.173 0.083 RESID 96 (K): C 179.147 179.147 179.529 -0.382 RESID 96 (K): CA 59.462 59.462 59.774 -0.312 RESID 96 (K): CB 31.920 31.920 32.193 -0.273 RESID 96 (K): H 7.341 7.341 7.725 -0.384 RESID 97 (Q): N 119.660 119.660 118.253 1.407 RESID 97 (Q): HA 4.194 4.194 4.161 0.033 RESID 97 (Q): C 179.040 179.040 178.799 0.241 RESID 97 (Q): CA 59.082 59.082 58.943 0.139 RESID 97 (Q): CB 29.047 29.047 28.719 0.328 RESID 97 (Q): H 8.007 8.007 8.062 -0.055 RESID 98 (L): N 122.983 122.983 120.929 2.054 RESID 98 (L): HA 3.851 3.851 4.102 -0.251 RESID 98 (L): C 178.841 178.841 178.627 0.214 RESID 98 (L): CA 58.081 58.081 57.670 0.411 RESID 98 (L): CB 41.896 41.896 41.623 0.272 RESID 98 (L): H 8.425 8.425 7.804 0.621 RESID 99 (Q): N 119.099 119.099 118.585 0.514 RESID 99 (Q): HA 4.640 4.640 4.169 0.471 RESID 99 (Q): C 179.660 179.660 178.716 0.944 RESID 99 (Q): CA 57.816 57.816 59.025 -1.209 RESID 99 (Q): CB 27.417 27.417 28.949 -1.532 RESID 99 (Q): H 8.594 8.594 8.327 0.267 RESID 100 (E): N 120.803 120.803 118.965 1.838 RESID 100 (E): HA 4.111 4.111 4.110 0.001 RESID 100 (E): C 178.870 178.870 178.872 -0.002 RESID 100 (E): CA 59.449 59.449 58.685 0.764 RESID 100 (E): CB 29.380 29.380 29.354 0.026 RESID 100 (E): H 8.353 8.353 7.928 0.425 RESID 101 (F): N 120.752 120.752 122.569 -1.817 RESID 101 (F): HA 4.473 4.473 4.340 0.133 RESID 101 (F): C 177.289 177.289 177.767 -0.478 RESID 101 (F): CA 61.117 61.117 60.829 0.288 RESID 101 (F): CB 39.703 39.703 39.630 0.073 RESID 101 (F): H 8.544 8.544 8.101 0.443 RESID 102 (S): N 112.889 112.889 114.579 -1.690 RESID 102 (S): HA 3.821 3.821 4.023 -0.202 RESID 102 (S): C 176.414 176.414 176.568 -0.154 RESID 102 (S): CA 61.123 61.123 61.316 -0.193 RESID 102 (S): CB 63.193 63.193 62.707 0.486 RESID 102 (S): H 8.314 8.314 8.196 0.118 RESID 103 (E): N 118.066 118.066 119.922 -1.856 RESID 103 (E): HA 4.114 4.114 4.197 -0.083 RESID 103 (E): C 177.375 177.375 177.426 -0.051 RESID 103 (E): CA 57.801 57.801 58.413 -0.612 RESID 103 (E): CB 30.026 30.026 29.737 0.289 RESID 103 (E): H 7.809 7.809 7.729 0.080 RESID 104 (N): N 117.241 117.241 116.082 1.159 RESID 104 (N): HA 4.647 4.647 4.896 -0.249 RESID 104 (N): C 175.752 175.752 176.320 -0.568 RESID 104 (N): CA 53.739 53.739 53.035 0.704 RESID 104 (N): CB 38.622 38.622 39.585 -0.963 RESID 104 (N): H 7.917 7.917 7.849 0.068 RESID 105 (K): N 121.903 121.903 120.690 1.213 RESID 105 (K): HA 4.068 4.068 3.265 0.803 RESID 105 (K): C 177.311 177.311 176.532 0.779 RESID 105 (K): CA 57.374 57.374 58.649 -1.275 RESID 105 (K): CB 32.037 32.037 31.603 0.434 RESID 105 (K): H 8.093 8.093 7.291 0.802 RESID 106 (E): N 119.595 119.595 117.832 1.763 RESID 106 (E): HA 4.269 4.269 4.537 -0.268 RESID 106 (E): C 176.585 176.585 175.765 0.820 RESID 106 (E): CA 56.691 56.691 55.522 1.169 RESID 106 (E): CB 29.700 29.700 29.413 0.287 RESID 106 (E): H 8.200 8.200 8.369 -0.169 RESID 107 (K): N 120.538 120.538 121.695 -1.157 RESID 107 (K): HA 4.267 4.267 4.327 -0.060 RESID 107 (K): C 176.435 176.435 176.295 0.140 RESID 107 (K): CA 56.452 56.452 55.967 0.485 RESID 107 (K): CB 33.110 33.110 31.241 1.869 RESID 107 (K): H 7.838 7.838 7.446 0.392 RESID 108 (E): N 122.869 122.869 122.435 0.434 RESID 108 (E): HA 4.317 4.317 4.574 -0.257 RESID 108 (E): C 175.403 175.403 176.457 -1.054 RESID 108 (E): CA 56.565 56.565 55.379 1.186 RESID 108 (E): CB 30.057 30.057 30.568 -0.511 RESID 108 (E): H 8.313 8.313 7.918 0.395 N HA C CA CB H RESID 11 (M): 3.816 0.192 0.596 -0.482 0.521 0.161 RESID 12 (I): 1.252 -0.254 -0.030 0.472 -1.370 -0.171 RESID 13 (K): 0.057 0.070 -0.235 -1.003 1.097 -0.275 RESID 14 (R): 0.765 0.040 0.012 -0.041 -0.060 0.117 RESID 15 (T): -2.684 0.058 -0.290 -1.904 1.608 0.257 RESID 16 (N): -5.410 -0.180 1.206 1.032 -1.399 0.272 RESID 17 (E): 3.793 -0.055 -0.935 -0.130 2.441 -0.336 RESID 18 (P): ----- 0.131 0.497 0.400 -0.137 ----- RESID 19 (L): 0.808 -0.017 -0.228 0.484 0.872 0.145 RESID 20 (D): -3.487 -0.036 0.609 -0.709 -0.788 -0.023 RESID 21 (K): 1.859 -0.024 -0.308 -0.299 -0.507 -0.313 RESID 22 (K): 2.104 -0.390 -0.356 0.493 0.221 0.068 RESID 23 (R): -2.644 -0.336 -0.949 1.052 0.103 0.594 RESID 24 (A): -2.999 -0.087 0.788 -0.014 -0.191 -0.219 RESID 25 (R): 1.103 -0.028 -0.807 0.688 -0.565 0.453 RESID 26 (L): -0.520 -0.069 1.413 -0.061 -0.501 -0.027 RESID 27 (I): 4.473 -0.236 -0.971 1.049 -0.039 0.548 RESID 28 (Y): 0.672 0.209 1.243 -0.419 -0.335 -0.291 RESID 29 (Q): -0.638 0.186 0.481 0.207 0.730 0.983 RESID 30 (S): 0.646 -0.210 -5.184 0.848 0.221 -0.258 RESID 31 (R): -6.321 0.328 0.224 -1.855 -0.193 -0.451 RESID 32 (K): -0.002 0.242 1.383 -1.939 -1.677 -0.037 RESID 33 (R): -2.883 -0.032 1.514 -1.947 -5.050 1.006 RESID 34 (G): -1.053 ----- ----- 0.217 ----- 0.230 RESID 35 (I): ----- 0.084 -0.465 -1.577 -1.274 -0.283 RESID 36 (L): 5.276 -0.397 -0.638 0.999 0.945 -0.058 RESID 37 (E): -0.547 -0.353 0.698 2.054 -0.005 1.695 RESID 38 (T): -3.661 -0.130 -1.144 -0.513 -0.304 -0.735 RESID 39 (D): 0.702 -0.077 0.501 -0.950 1.239 0.267 RESID 40 (L): -0.488 -0.063 0.800 0.805 -0.084 0.735 RESID 41 (L): -0.988 0.046 -0.788 0.059 1.277 -0.408 RESID 42 (L): -2.657 0.277 -0.015 -0.217 -1.168 0.717 RESID 43 (S): 0.472 -0.328 1.287 0.417 -0.355 -0.032 RESID 44 (G): 0.027 ----- -0.076 0.237 ----- 0.111 RESID 45 (F): 3.155 -0.473 1.085 0.681 1.299 0.611 RESID 46 (A): -0.455 -0.193 0.686 -0.044 0.205 1.273 RESID 47 (A): -2.896 -0.125 -0.561 -0.032 -0.465 -0.350 RESID 48 (K): -2.618 0.022 -0.374 -0.540 0.561 -0.448 RESID 49 (Y): -3.857 0.175 0.630 -0.941 1.905 0.192 RESID 50 (L): 2.181 0.076 1.742 2.146 -0.377 0.197 RESID 51 (K): -2.523 -0.159 -1.323 0.243 -0.624 0.224 RESID 52 (K): -0.309 0.067 -0.206 -1.040 -0.825 -0.300 RESID 53 (M): 0.864 0.254 0.112 0.883 0.791 -0.696 RESID 54 (N): -0.262 -0.125 -1.013 -1.270 -0.775 0.422 RESID 55 (E): -4.584 -0.081 -0.213 0.485 0.172 -0.036 RESID 56 (E): 2.004 -0.084 0.826 0.573 0.232 -0.567 RESID 57 (E): 1.648 0.064 0.009 0.413 -0.203 0.871 RESID 58 (L): -0.264 0.011 -0.022 -0.542 0.046 0.279 RESID 59 (E): 1.137 0.204 0.207 -0.004 0.097 -0.237 RESID 60 (E): 0.063 0.107 -0.035 1.076 0.391 0.065 RESID 61 (Y): 1.645 -0.165 -1.252 1.227 -0.390 0.416 RESID 62 (D): -0.955 0.068 -0.137 -0.571 1.246 0.342 RESID 63 (S): -4.004 0.156 2.086 0.319 -0.615 0.116 RESID 64 (L): 5.036 -0.169 -0.492 0.657 -1.857 1.046 RESID 65 (L): -4.347 -0.043 0.509 -0.850 -0.520 -0.112 RESID 66 (N): 0.896 0.043 0.940 0.162 0.407 -0.161 RESID 67 (E): -0.214 -0.053 -0.363 0.055 -2.542 0.455 RESID 68 (L): -2.005 -0.132 1.055 0.074 -0.711 1.025 RESID 69 (D): -4.723 0.060 1.167 0.391 0.374 -0.360 RESID 70 (W): -1.281 -0.130 -1.298 -0.163 -0.746 0.750 RESID 71 (D): -2.320 -0.209 -2.425 -0.567 -1.039 -1.376 RESID 72 (I): -4.297 -0.060 -0.462 1.364 0.740 -0.112 RESID 73 (Y): -4.162 -0.157 1.758 0.334 -0.211 -0.279 RESID 74 (Y): 2.411 0.014 -0.060 -0.451 -2.369 0.858 RESID 75 (W): 1.586 1.254 2.132 -0.878 0.794 1.149 RESID 76 (A): 0.308 -0.123 -2.167 0.633 0.790 1.296 RESID 77 (T): -6.757 0.275 -2.060 -2.229 0.531 -0.204 RESID 78 (K): -1.903 -0.916 -1.314 -0.312 -2.399 -0.227 RESID 79 (N): 3.839 0.078 -1.076 -4.596 -2.714 1.210 RESID 80 (F): 4.508 0.789 0.288 -4.544 0.907 -0.371 RESID 81 (K): 0.106 0.265 0.686 -0.407 0.892 -0.357 RESID 82 (T): -0.671 -0.137 -0.304 1.314 -1.065 -0.279 RESID 83 (S): -3.699 -0.076 -1.984 -1.990 -0.736 -0.403 RESID 84 (P): ----- -0.166 0.694 0.157 -0.510 ----- RESID 85 (L): 4.159 -0.640 -0.161 0.325 0.880 -0.011 RESID 86 (P): ----- -0.161 0.359 0.011 -0.224 ----- RESID 87 (D): 3.221 -0.197 1.555 1.163 -0.456 0.228 RESID 88 (K): -0.422 -0.138 0.416 0.324 0.049 0.165 RESID 89 (W): -1.409 0.253 0.424 0.337 1.181 0.088 RESID 90 (A): 0.367 -0.314 1.073 1.136 0.228 0.098 RESID 91 (N): -4.080 0.420 0.351 -1.538 1.326 -0.512 RESID 92 (S): -3.031 0.117 1.642 -0.198 0.019 -0.536 RESID 93 (K): 4.508 -0.004 0.642 -0.264 -0.378 0.659 RESID 94 (L): 1.658 -0.209 -0.196 -0.583 -0.664 -0.181 RESID 95 (L): -0.690 -0.002 0.169 -0.759 -0.799 0.286 RESID 96 (K): -1.064 0.083 -0.382 -0.312 -0.273 -0.384 RESID 97 (Q): 1.407 0.033 0.241 0.139 0.328 -0.055 RESID 98 (L): 2.054 -0.251 0.214 0.411 0.272 0.621 RESID 99 (Q): 0.514 0.471 0.944 -1.209 -1.532 0.267 RESID 100 (E): 1.838 0.001 -0.002 0.764 0.026 0.425 RESID 101 (F): -1.817 0.133 -0.478 0.288 0.073 0.443 RESID 102 (S): -1.690 -0.202 -0.154 -0.193 0.486 0.118 RESID 103 (E): -1.856 -0.083 -0.051 -0.612 0.289 0.080 RESID 104 (N): 1.159 -0.249 -0.568 0.704 -0.963 0.068 RESID 105 (K): 1.213 0.803 0.779 -1.275 0.434 0.802 RESID 106 (E): 1.763 -0.268 0.820 1.169 0.287 -0.169 RESID 107 (K): -1.157 -0.060 0.140 0.485 1.869 0.392 RESID 108 (E): 0.434 -0.257 -1.054 1.186 -0.511 0.395 DATA CS_STAT_INFO N RMS: 2.643 ppm Count: 94 Average Difference: 0.317 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 101 Average Difference: 0.021 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 98 Average Difference: -0.041 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 99 Average Difference: 0.111 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 97 Average Difference: 0.126 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 95 Average Difference: -0.144 +/- 0.520 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.870 -0.228 RESID 10 (H): C 174.891 174.891 174.429 0.462 RESID 10 (H): CA 56.030 56.030 55.542 0.488 RESID 10 (H): CB 30.113 30.113 31.195 -1.082 RESID 11 (M): N 121.211 121.211 120.629 0.582 RESID 11 (M): HA 4.417 4.417 4.696 -0.279 RESID 11 (M): C 175.709 175.709 175.559 0.150 RESID 11 (M): CA 55.405 55.405 54.344 1.061 RESID 11 (M): CB 32.776 32.776 34.086 -1.310 RESID 11 (M): H 8.179 8.179 8.315 -0.136 RESID 12 (I): N 122.511 122.511 121.883 0.628 RESID 12 (I): HA 4.123 4.123 4.034 0.089 RESID 12 (I): C 175.809 175.809 175.161 0.648 RESID 12 (I): CA 60.802 60.802 61.268 -0.466 RESID 12 (I): CB 38.531 38.531 35.723 2.808 RESID 12 (I): H 8.088 8.088 8.384 -0.296 RESID 13 (K): N 126.072 126.072 126.797 -0.725 RESID 13 (K): HA 4.328 4.328 4.548 -0.220 RESID 13 (K): C 176.108 176.108 175.997 0.111 RESID 13 (K): CA 56.053 56.053 55.191 0.862 RESID 13 (K): CB 32.915 32.915 33.527 -0.612 RESID 13 (K): H 8.381 8.381 8.066 0.315 RESID 14 (R): N 123.714 123.714 121.534 2.180 RESID 14 (R): HA 4.444 4.444 4.070 0.374 RESID 14 (R): C 176.428 176.428 175.210 1.218 RESID 14 (R): CA 55.742 55.742 56.702 -0.960 RESID 14 (R): CB 30.781 30.781 29.486 1.295 RESID 14 (R): H 8.484 8.484 8.582 -0.098 RESID 15 (T): N 115.338 115.338 114.139 1.199 RESID 15 (T): HA 4.367 4.367 4.498 -0.131 RESID 15 (T): C 174.172 174.172 174.471 -0.299 RESID 15 (T): CA 61.501 61.501 60.876 0.625 RESID 15 (T): CB 69.868 69.868 70.087 -0.219 RESID 15 (T): H 8.279 8.279 8.078 0.201 RESID 16 (N): N 120.727 120.727 123.815 -3.088 RESID 16 (N): HA 4.678 4.678 4.751 -0.073 RESID 16 (N): C 174.482 174.482 174.703 -0.221 RESID 16 (N): CA 53.072 53.072 54.599 -1.526 RESID 16 (N): CB 38.381 38.381 39.224 -0.843 RESID 16 (N): H 8.612 8.612 8.730 -0.118 RESID 17 (E): N 123.790 123.790 120.783 3.007 RESID 17 (E): HA 4.601 4.601 4.844 -0.243 RESID 17 (E): C 173.823 173.823 173.792 0.031 RESID 17 (E): CA 53.965 53.965 52.969 0.996 RESID 17 (E): CB 31.763 31.763 31.349 0.414 RESID 17 (E): H 8.113 8.113 8.230 -0.117 RESID 18 (P): HA 4.515 4.515 4.466 0.049 RESID 18 (P): C 177.709 177.709 177.331 0.378 RESID 18 (P): CA 62.765 62.765 62.315 0.450 RESID 18 (P): CB 32.481 32.481 32.638 -0.157 RESID 19 (L): N 123.760 123.760 122.626 1.134 RESID 19 (L): HA 4.006 4.006 4.076 -0.070 RESID 19 (L): C 178.307 178.307 178.514 -0.207 RESID 19 (L): CA 58.463 58.463 57.925 0.538 RESID 19 (L): CB 41.798 41.798 41.319 0.479 RESID 19 (L): H 8.720 8.720 8.538 0.182 RESID 20 (D): N 115.650 115.650 118.406 -2.756 RESID 20 (D): HA 4.361 4.361 4.351 0.010 RESID 20 (D): C 179.531 179.531 178.485 1.046 RESID 20 (D): CA 57.087 57.087 57.910 -0.823 RESID 20 (D): CB 39.321 39.321 40.724 -1.403 RESID 20 (D): H 8.829 8.829 8.854 -0.025 RESID 21 (K): N 121.462 121.462 118.910 2.552 RESID 21 (K): HA 4.132 4.132 4.034 0.098 RESID 21 (K): C 178.421 178.421 178.695 -0.274 RESID 21 (K): CA 58.283 58.283 59.036 -0.753 RESID 21 (K): CB 31.980 31.980 32.471 -0.491 RESID 21 (K): H 7.352 7.352 7.636 -0.284 RESID 22 (K): N 123.296 123.296 120.600 2.696 RESID 22 (K): HA 3.990 3.990 4.004 -0.014 RESID 22 (K): C 178.179 178.179 178.439 -0.260 RESID 22 (K): CA 59.854 59.854 59.538 0.315 RESID 22 (K): CB 32.787 32.787 32.391 0.396 RESID 22 (K): H 8.407 8.407 7.715 0.692 RESID 23 (R): N 116.950 116.950 119.413 -2.463 RESID 23 (R): HA 3.734 3.734 4.034 -0.300 RESID 23 (R): C 177.460 177.460 178.388 -0.928 RESID 23 (R): CA 60.505 60.505 59.444 1.061 RESID 23 (R): CB 30.267 30.267 30.205 0.062 RESID 23 (R): H 8.594 8.594 8.070 0.524 RESID 24 (A): N 118.391 118.391 120.468 -2.077 RESID 24 (A): HA 4.044 4.044 4.110 -0.066 RESID 24 (A): C 180.514 180.514 179.644 0.870 RESID 24 (A): CA 55.069 55.069 54.989 0.080 RESID 24 (A): CB 17.934 17.934 18.138 -0.204 RESID 24 (A): H 7.505 7.505 7.809 -0.304 RESID 25 (R): N 120.413 120.413 119.594 0.819 RESID 25 (R): HA 4.207 4.207 4.157 0.050 RESID 25 (R): C 178.058 178.058 178.671 -0.613 RESID 25 (R): CA 59.393 59.393 59.291 0.103 RESID 25 (R): CB 29.612 29.612 30.264 -0.652 RESID 25 (R): H 8.291 8.291 7.982 0.309 RESID 26 (L): N 119.205 119.205 119.788 -0.583 RESID 26 (L): HA 4.145 4.145 4.058 0.087 RESID 26 (L): C 180.642 180.642 179.645 0.997 RESID 26 (L): CA 57.775 57.775 57.928 -0.153 RESID 26 (L): CB 41.700 41.700 42.119 -0.419 RESID 26 (L): H 8.305 8.305 8.170 0.135 RESID 27 (I): N 123.643 123.643 118.908 4.735 RESID 27 (I): HA 3.601 3.601 3.727 -0.126 RESID 27 (I): C 177.716 177.716 178.162 -0.446 RESID 27 (I): CA 66.152 66.152 65.434 0.718 RESID 27 (I): CB 37.841 37.841 37.711 0.130 RESID 27 (I): H 8.488 8.488 7.888 0.600 RESID 28 (Y): N 121.443 121.443 120.443 1.000 RESID 28 (Y): HA 4.215 4.215 4.012 0.203 RESID 28 (Y): C 178.656 178.656 177.616 1.040 RESID 28 (Y): CA 61.443 61.443 61.700 -0.257 RESID 28 (Y): CB 37.834 37.834 38.310 -0.476 RESID 28 (Y): H 7.832 7.832 7.804 0.028 RESID 29 (Q): N 115.999 115.999 117.054 -1.055 RESID 29 (Q): HA 3.861 3.861 3.709 0.152 RESID 29 (Q): C 178.537 178.537 178.163 0.374 RESID 29 (Q): CA 58.197 58.197 58.074 0.123 RESID 29 (Q): CB 29.288 29.288 28.343 0.945 RESID 29 (Q): H 8.965 8.965 8.309 0.656 RESID 30 (S): N 115.599 115.599 116.019 -0.420 RESID 30 (S): HA 4.100 4.100 4.142 -0.042 RESID 30 (S): C 171.004 171.004 175.847 -4.843 RESID 30 (S): CA 61.818 61.818 62.373 -0.555 RESID 30 (S): CB 63.196 63.196 63.311 -0.115 RESID 30 (S): H 7.643 7.643 7.953 -0.310 RESID 31 (R): N 114.000 114.000 118.380 -4.380 RESID 31 (R): HA 4.626 4.626 4.228 0.398 RESID 31 (R): C 176.556 176.556 176.499 0.057 RESID 31 (R): CA 55.010 55.010 56.796 -1.786 RESID 31 (R): CB 30.659 30.659 30.753 -0.094 RESID 31 (R): H 6.987 6.987 7.448 -0.461 RESID 32 (K): N 120.507 120.507 121.199 -0.692 RESID 32 (K): HA 4.505 4.505 4.145 0.360 RESID 32 (K): C 176.577 176.577 175.529 1.048 RESID 32 (K): CA 54.191 54.191 55.830 -1.639 RESID 32 (K): CB 31.070 31.070 32.225 -1.155 RESID 32 (K): H 7.245 7.245 7.474 -0.229 RESID 33 (R): N 119.630 119.630 124.195 -4.565 RESID 33 (R): HA 4.476 4.476 4.338 0.138 RESID 33 (R): C 177.289 177.289 175.898 1.391 RESID 33 (R): CA 52.389 52.389 55.256 -2.867 RESID 33 (R): CB 27.343 27.343 32.623 -5.280 RESID 33 (R): H 8.831 8.831 8.109 0.722 RESID 34 (G): N 107.776 107.776 110.620 -2.844 RESID 34 (G): CA 45.913 45.913 45.821 0.092 RESID 34 (G): H 8.652 8.652 8.671 -0.019 RESID 35 (I): HA 4.346 4.346 4.241 0.105 RESID 35 (I): C 175.624 175.624 176.265 -0.641 RESID 35 (I): CA 58.004 58.004 59.256 -1.252 RESID 35 (I): CB 38.883 38.883 40.099 -1.216 RESID 35 (I): H 6.841 6.841 7.112 -0.271 RESID 36 (L): N 128.200 128.200 122.958 5.242 RESID 36 (L): HA 3.940 3.940 4.072 -0.132 RESID 36 (L): C 177.994 177.994 178.850 -0.856 RESID 36 (L): CA 58.018 58.018 57.359 0.659 RESID 36 (L): CB 41.883 41.883 40.392 1.491 RESID 36 (L): H 8.518 8.518 8.545 -0.027 RESID 37 (E): N 118.515 118.515 119.230 -0.715 RESID 37 (E): HA 3.540 3.540 3.856 -0.316 RESID 37 (E): C 179.332 179.332 178.628 0.704 RESID 37 (E): CA 61.507 61.507 59.002 2.505 RESID 37 (E): CB 27.735 27.735 27.744 -0.009 RESID 37 (E): H 9.964 9.964 8.338 1.626 RESID 38 (T): N 111.283 111.283 114.179 -2.896 RESID 38 (T): HA 3.867 3.867 4.043 -0.176 RESID 38 (T): C 175.061 175.061 176.135 -1.074 RESID 38 (T): CA 65.735 65.735 65.985 -0.250 RESID 38 (T): CB 67.623 67.623 67.900 -0.276 RESID 38 (T): H 6.425 6.425 7.648 -1.223 RESID 39 (D): N 124.325 124.325 123.524 0.801 RESID 39 (D): HA 4.513 4.513 4.310 0.203 RESID 39 (D): C 179.225 179.225 178.407 0.818 RESID 39 (D): CA 57.098 57.098 57.486 -0.389 RESID 39 (D): CB 41.883 41.883 40.742 1.141 RESID 39 (D): H 7.997 7.997 7.497 0.500 RESID 40 (L): N 118.757 118.757 118.831 -0.074 RESID 40 (L): HA 4.011 4.011 4.129 -0.118 RESID 40 (L): C 180.528 180.528 179.471 1.057 RESID 40 (L): CA 58.092 58.092 57.213 0.879 RESID 40 (L): CB 41.798 41.798 41.792 0.006 RESID 40 (L): H 8.623 8.623 7.640 0.983 RESID 41 (L): N 119.923 119.923 121.418 -1.495 RESID 41 (L): HA 4.393 4.393 4.215 0.178 RESID 41 (L): C 177.631 177.631 178.512 -0.881 RESID 41 (L): CA 58.357 58.357 58.241 0.116 RESID 41 (L): CB 43.339 43.339 41.992 1.347 RESID 41 (L): H 7.382 7.382 7.388 -0.006 RESID 42 (L): N 115.623 115.623 118.074 -2.451 RESID 42 (L): HA 4.273 4.273 4.170 0.103 RESID 42 (L): C 179.489 179.489 179.642 -0.153 RESID 42 (L): CA 57.569 57.569 57.800 -0.230 RESID 42 (L): CB 40.484 40.484 41.480 -0.996 RESID 42 (L): H 8.963 8.963 8.337 0.626 RESID 43 (S): N 115.349 115.349 115.413 -0.064 RESID 43 (S): HA 4.039 4.039 4.245 -0.206 RESID 43 (S): C 178.200 178.200 177.047 1.153 RESID 43 (S): CA 62.665 62.665 62.413 0.252 RESID 43 (S): CB 62.476 62.476 62.905 -0.429 RESID 43 (S): H 8.535 8.535 8.594 -0.059 RESID 44 (G): N 110.034 110.034 109.014 1.020 RESID 44 (G): C 175.624 175.624 175.829 -0.205 RESID 44 (G): CA 47.144 47.144 46.986 0.158 RESID 44 (G): H 7.812 7.812 7.771 0.041 RESID 45 (F): N 125.487 125.487 122.653 2.834 RESID 45 (F): HA 2.938 2.938 3.321 -0.383 RESID 45 (F): C 177.482 177.482 176.292 1.190 RESID 45 (F): CA 61.245 61.245 60.799 0.446 RESID 45 (F): CB 39.919 39.919 38.904 1.015 RESID 45 (F): H 8.542 8.542 7.884 0.658 RESID 46 (A): N 121.034 121.034 121.361 -0.327 RESID 46 (A): HA 3.732 3.732 3.909 -0.177 RESID 46 (A): C 179.916 179.916 179.049 0.867 RESID 46 (A): CA 54.708 54.708 54.826 -0.118 RESID 46 (A): CB 18.097 18.097 18.288 -0.191 RESID 46 (A): H 9.262 9.262 8.371 0.891 RESID 47 (A): N 117.642 117.642 120.037 -2.395 RESID 47 (A): HA 3.971 3.971 4.105 -0.134 RESID 47 (A): C 178.250 178.250 178.717 -0.467 RESID 47 (A): CA 54.383 54.383 54.355 0.028 RESID 47 (A): CB 18.201 18.201 18.554 -0.353 RESID 47 (A): H 7.481 7.481 7.753 -0.272 RESID 48 (K): N 115.388 115.388 118.098 -2.710 RESID 48 (K): HA 4.100 4.100 4.118 -0.018 RESID 48 (K): C 177.845 177.845 178.233 -0.388 RESID 48 (K): CA 57.760 57.760 58.622 -0.862 RESID 48 (K): CB 33.786 33.786 33.272 0.514 RESID 48 (K): H 7.056 7.056 7.477 -0.421 RESID 49 (Y): N 112.714 112.714 117.751 -5.037 RESID 49 (Y): HA 4.296 4.296 4.073 0.223 RESID 49 (Y): C 178.272 178.272 177.843 0.429 RESID 49 (Y): CA 60.123 60.123 61.344 -1.221 RESID 49 (Y): CB 40.260 40.260 38.009 2.251 RESID 49 (Y): H 7.941 7.941 8.172 -0.231 RESID 50 (L): N 120.890 120.890 117.270 3.620 RESID 50 (L): HA 3.975 3.975 3.972 0.003 RESID 50 (L): C 180.108 180.108 177.544 2.564 RESID 50 (L): CA 59.709 59.709 57.141 2.568 RESID 50 (L): CB 40.837 40.837 41.401 -0.564 RESID 50 (L): H 7.945 7.945 7.545 0.400 RESID 51 (K): N 115.335 115.335 116.847 -1.512 RESID 51 (K): HA 3.858 3.858 4.054 -0.196 RESID 51 (K): C 176.051 176.051 177.465 -1.414 RESID 51 (K): CA 58.805 58.805 58.322 0.483 RESID 51 (K): CB 31.507 31.507 32.049 -0.542 RESID 51 (K): H 8.463 8.463 8.126 0.337 RESID 52 (K): N 115.175 115.175 115.493 -0.318 RESID 52 (K): HA 4.410 4.410 4.456 -0.046 RESID 52 (K): C 176.777 176.777 176.469 0.308 RESID 52 (K): CA 55.085 55.085 55.753 -0.668 RESID 52 (K): CB 33.116 33.116 33.552 -0.436 RESID 52 (K): H 7.232 7.232 7.751 -0.519 RESID 53 (M): N 120.127 120.127 121.307 -1.180 RESID 53 (M): HA 4.485 4.485 4.235 0.250 RESID 53 (M): C 176.179 176.179 175.721 0.458 RESID 53 (M): CA 57.091 57.091 56.055 1.036 RESID 53 (M): CB 34.125 34.125 33.256 0.869 RESID 53 (M): H 7.175 7.175 7.673 -0.498 RESID 54 (N): N 120.819 120.819 125.269 -4.450 RESID 54 (N): HA 4.765 4.765 4.667 0.098 RESID 54 (N): C 175.154 175.154 176.270 -1.116 RESID 54 (N): CA 50.941 50.941 54.182 -3.241 RESID 54 (N): CB 38.535 38.535 39.569 -1.034 RESID 54 (N): H 9.045 9.045 8.748 0.297 RESID 55 (E): N 116.971 116.971 121.659 -4.688 RESID 55 (E): HA 3.824 3.824 3.901 -0.077 RESID 55 (E): C 178.122 178.122 178.421 -0.299 RESID 55 (E): CA 61.252 61.252 60.650 0.602 RESID 55 (E): CB 29.669 29.669 29.397 0.272 RESID 55 (E): H 8.891 8.891 8.938 -0.047 RESID 56 (E): N 119.652 119.652 117.539 2.113 RESID 56 (E): HA 4.137 4.137 4.259 -0.122 RESID 56 (E): C 179.937 179.937 179.120 0.817 RESID 56 (E): CA 59.816 59.816 59.026 0.790 RESID 56 (E): CB 29.082 29.082 29.149 -0.067 RESID 56 (E): H 8.366 8.366 8.765 -0.399 RESID 57 (E): N 122.119 122.119 119.977 2.142 RESID 57 (E): HA 4.265 4.265 4.205 0.060 RESID 57 (E): C 179.332 179.332 179.136 0.196 RESID 57 (E): CA 59.159 59.159 58.683 0.476 RESID 57 (E): CB 29.300 29.300 29.445 -0.145 RESID 57 (E): H 8.491 8.491 7.576 0.915 RESID 58 (L): N 119.424 119.424 119.537 -0.113 RESID 58 (L): HA 4.136 4.136 4.179 -0.043 RESID 58 (L): C 179.218 179.218 179.181 0.037 RESID 58 (L): CA 57.685 57.685 58.043 -0.358 RESID 58 (L): CB 41.850 41.850 41.694 0.156 RESID 58 (L): H 8.693 8.693 8.338 0.355 RESID 59 (E): N 118.813 118.813 118.438 0.375 RESID 59 (E): HA 4.300 4.300 4.113 0.187 RESID 59 (E): C 179.361 179.361 179.033 0.328 RESID 59 (E): CA 59.039 59.039 59.294 -0.255 RESID 59 (E): CB 29.105 29.105 29.216 -0.111 RESID 59 (E): H 8.009 8.009 7.962 0.047 RESID 60 (E): N 121.472 121.472 120.943 0.529 RESID 60 (E): HA 4.256 4.256 4.194 0.062 RESID 60 (E): C 178.451 178.451 178.571 -0.120 RESID 60 (E): CA 59.649 59.649 58.992 0.657 RESID 60 (E): CB 29.764 29.764 29.883 -0.119 RESID 60 (E): H 7.867 7.867 7.654 0.213 RESID 61 (Y): N 121.955 121.955 120.169 1.786 RESID 61 (Y): HA 4.134 4.134 4.275 -0.141 RESID 61 (Y): C 176.278 176.278 177.555 -1.277 RESID 61 (Y): CA 62.171 62.171 60.270 1.901 RESID 61 (Y): CB 38.190 38.190 38.590 -0.400 RESID 61 (Y): H 8.675 8.675 7.989 0.686 RESID 62 (D): N 118.314 118.314 119.104 -0.790 RESID 62 (D): HA 4.263 4.263 4.153 0.110 RESID 62 (D): C 178.464 178.464 178.158 0.306 RESID 62 (D): CA 56.745 56.745 57.750 -1.005 RESID 62 (D): CB 41.545 41.545 40.718 0.827 RESID 62 (D): H 8.481 8.481 8.246 0.235 RESID 63 (S): N 111.380 111.380 115.454 -4.074 RESID 63 (S): HA 4.361 4.361 4.245 0.116 RESID 63 (S): C 178.763 178.763 176.102 2.661 RESID 63 (S): CA 61.824 61.824 61.860 -0.036 RESID 63 (S): CB 62.830 62.830 63.544 -0.714 RESID 63 (S): H 7.779 7.779 7.630 0.149 RESID 64 (L): N 127.444 127.444 121.315 6.129 RESID 64 (L): HA 4.056 4.056 4.182 -0.126 RESID 64 (L): C 177.688 177.688 178.426 -0.738 RESID 64 (L): CA 58.051 58.051 57.404 0.647 RESID 64 (L): CB 40.175 40.175 42.055 -1.880 RESID 64 (L): H 8.616 8.616 7.481 1.135 RESID 65 (L): N 114.503 114.503 118.664 -4.161 RESID 65 (L): HA 3.768 3.768 3.848 -0.080 RESID 65 (L): C 178.506 178.506 178.017 0.489 RESID 65 (L): CA 56.365 56.365 57.206 -0.841 RESID 65 (L): CB 40.463 40.463 40.831 -0.368 RESID 65 (L): H 7.700 7.700 8.015 -0.315 RESID 66 (N): N 116.208 116.208 115.332 0.876 RESID 66 (N): HA 4.739 4.739 4.777 -0.038 RESID 66 (N): C 176.008 176.008 175.163 0.845 RESID 66 (N): CA 53.886 53.886 53.305 0.581 RESID 66 (N): CB 39.259 39.259 38.790 0.469 RESID 66 (N): H 7.533 7.533 7.706 -0.173 RESID 67 (E): N 120.300 120.300 120.915 -0.615 RESID 67 (E): HA 4.489 4.489 4.448 0.041 RESID 67 (E): C 175.410 175.410 176.017 -0.607 RESID 67 (E): CA 54.966 54.966 55.851 -0.885 RESID 67 (E): CB 28.420 28.420 30.676 -2.256 RESID 67 (E): H 7.948 7.948 7.490 0.458 RESID 68 (L): N 120.037 120.037 121.785 -1.748 RESID 68 (L): HA 4.130 4.130 4.229 -0.099 RESID 68 (L): C 178.720 178.720 177.954 0.766 RESID 68 (L): CA 54.706 54.706 54.902 -0.196 RESID 68 (L): CB 41.508 41.508 42.220 -0.712 RESID 68 (L): H 9.451 9.451 8.355 1.096 RESID 69 (D): N 120.774 120.774 124.537 -3.763 RESID 69 (D): HA 4.177 4.177 4.097 0.080 RESID 69 (D): C 179.446 179.446 178.263 1.183 RESID 69 (D): CA 58.637 58.637 58.510 0.127 RESID 69 (D): CB 40.854 40.854 40.380 0.474 RESID 69 (D): H 8.445 8.445 8.627 -0.182 RESID 70 (W): N 117.865 117.865 120.022 -2.157 RESID 70 (W): HA 4.118 4.118 4.071 0.047 RESID 70 (W): C 176.983 176.983 177.976 -0.993 RESID 70 (W): CA 60.103 60.103 59.874 0.229 RESID 70 (W): CB 28.391 28.391 28.809 -0.418 RESID 70 (W): H 8.809 8.809 8.071 0.738 RESID 71 (D): N 116.993 116.993 118.334 -1.341 RESID 71 (D): HA 3.862 3.862 3.994 -0.132 RESID 71 (D): C 175.218 175.218 177.661 -2.443 RESID 71 (D): CA 57.453 57.453 58.153 -0.700 RESID 71 (D): CB 38.723 38.723 39.822 -1.099 RESID 71 (D): H 6.134 6.134 8.070 -1.936 RESID 72 (I): N 115.361 115.361 119.692 -4.331 RESID 72 (I): HA 2.872 2.872 3.276 -0.404 RESID 72 (I): C 177.097 177.097 177.567 -0.470 RESID 72 (I): CA 66.119 66.119 64.885 1.234 RESID 72 (I): CB 38.279 38.279 37.639 0.639 RESID 72 (I): H 7.302 7.302 7.139 0.163 RESID 73 (Y): N 116.121 116.121 120.430 -4.309 RESID 73 (Y): HA 3.741 3.741 3.925 -0.184 RESID 73 (Y): C 178.827 178.827 177.208 1.619 RESID 73 (Y): CA 62.150 62.150 61.913 0.237 RESID 73 (Y): CB 38.172 38.172 38.358 -0.186 RESID 73 (Y): H 7.327 7.327 7.285 0.042 RESID 74 (Y): N 121.029 121.029 118.113 2.916 RESID 74 (Y): HA 4.276 4.276 4.177 0.099 RESID 74 (Y): C 178.165 178.165 178.177 -0.012 RESID 74 (Y): CA 59.277 59.277 58.898 0.379 RESID 74 (Y): CB 35.784 35.784 37.580 -1.796 RESID 74 (Y): H 8.922 8.922 7.800 1.122 RESID 75 (W): N 121.118 121.118 118.806 2.312 RESID 75 (W): HA 4.755 4.755 4.190 0.565 RESID 75 (W): C 180.599 180.599 178.801 1.798 RESID 75 (W): CA 57.770 57.770 59.287 -1.517 RESID 75 (W): CB 28.411 28.411 27.995 0.416 RESID 75 (W): H 9.201 9.201 7.905 1.296 RESID 76 (A): N 122.129 122.129 119.872 2.257 RESID 76 (A): HA 3.956 3.956 4.231 -0.275 RESID 76 (A): C 177.546 177.546 179.077 -1.531 RESID 76 (A): CA 55.200 55.200 54.141 1.059 RESID 76 (A): CB 19.225 19.225 18.885 0.340 RESID 76 (A): H 8.761 8.761 7.457 1.304 RESID 77 (T): N 102.584 102.584 107.731 -5.147 RESID 77 (T): HA 4.192 4.192 4.173 0.019 RESID 77 (T): C 173.425 173.425 174.284 -0.859 RESID 77 (T): CA 60.767 60.767 61.019 -0.252 RESID 77 (T): CB 69.573 69.573 68.119 1.454 RESID 77 (T): H 7.411 7.411 7.490 -0.079 RESID 78 (K): N 116.069 116.069 116.963 -0.894 RESID 78 (K): HA 2.830 2.830 3.373 -0.543 RESID 78 (K): C 174.514 174.514 175.331 -0.817 RESID 78 (K): CA 57.242 57.242 57.836 -0.594 RESID 78 (K): CB 28.333 28.333 31.224 -2.892 RESID 78 (K): H 7.420 7.420 7.351 0.069 RESID 79 (N): N 120.318 120.318 118.451 1.867 RESID 79 (N): HA 4.797 4.797 4.646 0.151 RESID 79 (N): C 175.581 175.581 175.055 0.526 RESID 79 (N): CA 50.595 50.595 51.659 -1.064 RESID 79 (N): CB 36.999 36.999 37.034 -0.035 RESID 79 (N): H 8.828 8.828 7.710 1.118 RESID 80 (F): N 120.545 120.545 121.234 -0.689 RESID 80 (F): HA 4.869 4.869 4.934 -0.066 RESID 80 (F): C 177.311 177.311 177.418 -0.107 RESID 80 (F): CA 56.745 56.745 59.163 -2.418 RESID 80 (F): CB 38.211 38.211 38.808 -0.597 RESID 80 (F): H 7.581 7.581 7.755 -0.174 RESID 81 (K): N 118.568 118.568 119.180 -0.612 RESID 81 (K): HA 4.061 4.061 4.023 0.038 RESID 81 (K): C 177.845 177.845 177.880 -0.035 RESID 81 (K): CA 58.508 58.508 59.320 -0.812 RESID 81 (K): CB 32.091 32.091 31.942 0.149 RESID 81 (K): H 7.999 7.999 8.238 -0.239 RESID 82 (T): N 111.828 111.828 112.072 -0.244 RESID 82 (T): HA 4.098 4.098 4.166 -0.068 RESID 82 (T): C 174.556 174.556 174.863 -0.307 RESID 82 (T): CA 63.796 63.796 63.399 0.397 RESID 82 (T): CB 68.509 68.509 69.510 -1.000 RESID 82 (T): H 7.419 7.419 7.789 -0.370 RESID 83 (S): N 115.546 115.546 118.759 -3.213 RESID 83 (S): HA 5.000 5.000 5.071 -0.071 RESID 83 (S): C 170.371 170.371 172.393 -2.022 RESID 83 (S): CA 54.673 54.673 56.614 -1.941 RESID 83 (S): CB 63.763 63.763 64.509 -0.746 RESID 83 (S): H 7.312 7.312 7.573 -0.261 RESID 84 (P): HA 4.555 4.555 4.694 -0.139 RESID 84 (P): C 176.855 176.855 176.653 0.202 RESID 84 (P): CA 62.540 62.540 62.875 -0.335 RESID 84 (P): CB 32.083 32.083 32.383 -0.300 RESID 85 (L): N 125.147 125.147 123.295 1.852 RESID 85 (L): HA 3.813 3.813 4.327 -0.514 RESID 85 (L): C 175.168 175.168 175.320 -0.152 RESID 85 (L): CA 52.337 52.337 52.338 -0.001 RESID 85 (L): CB 42.360 42.360 41.627 0.733 RESID 85 (L): H 8.171 8.171 8.356 -0.185 RESID 86 (P): HA 4.508 4.508 4.641 -0.133 RESID 86 (P): C 177.111 177.111 176.891 0.220 RESID 86 (P): CA 62.261 62.261 62.122 0.139 RESID 86 (P): CB 32.775 32.775 32.870 -0.095 RESID 87 (D): N 123.224 123.224 121.305 1.919 RESID 87 (D): HA 4.155 4.155 4.189 -0.034 RESID 87 (D): C 178.392 178.392 177.492 0.900 RESID 87 (D): CA 57.499 57.499 57.207 0.292 RESID 87 (D): CB 40.120 40.120 40.527 -0.407 RESID 87 (D): H 8.649 8.649 8.604 0.045 RESID 88 (K): N 115.960 115.960 117.575 -1.615 RESID 88 (K): HA 3.831 3.831 3.897 -0.066 RESID 88 (K): C 176.585 176.585 176.807 -0.222 RESID 88 (K): CA 58.259 58.259 58.180 0.079 RESID 88 (K): CB 31.734 31.734 31.373 0.360 RESID 88 (K): H 8.344 8.344 8.312 0.032 RESID 89 (W): N 116.821 116.821 118.470 -1.649 RESID 89 (W): HA 4.814 4.814 4.660 0.154 RESID 89 (W): C 176.329 176.329 177.854 -1.525 RESID 89 (W): CA 56.147 56.147 56.905 -0.758 RESID 89 (W): CB 31.502 31.502 29.833 1.669 RESID 89 (W): H 7.145 7.145 7.550 -0.405 RESID 90 (A): N 122.680 122.680 123.600 -0.920 RESID 90 (A): HA 3.866 3.866 3.904 -0.038 RESID 90 (A): C 177.965 177.965 177.686 0.279 RESID 90 (A): CA 54.711 54.711 54.427 0.284 RESID 90 (A): CB 18.379 18.379 18.490 -0.111 RESID 90 (A): H 7.456 7.456 8.043 -0.587 RESID 91 (N): N 114.054 114.054 112.387 1.667 RESID 91 (N): HA 4.815 4.815 4.850 -0.035 RESID 91 (N): C 174.727 174.727 174.793 -0.066 RESID 91 (N): CA 52.389 52.389 52.576 -0.187 RESID 91 (N): CB 38.707 38.707 39.157 -0.450 RESID 91 (N): H 8.318 8.318 8.109 0.209 RESID 92 (S): N 113.359 113.359 117.988 -4.629 RESID 92 (S): HA 4.649 4.649 4.487 0.162 RESID 92 (S): C 177.033 177.033 175.196 1.837 RESID 92 (S): CA 57.599 57.599 59.311 -1.712 RESID 92 (S): CB 64.454 64.454 64.263 0.191 RESID 92 (S): H 7.255 7.255 7.505 -0.250 RESID 93 (K): N 133.672 133.672 128.964 4.708 RESID 93 (K): HA 4.130 4.130 4.103 0.027 RESID 93 (K): C 178.763 178.763 178.476 0.287 RESID 93 (K): CA 59.129 59.129 58.982 0.147 RESID 93 (K): CB 32.083 32.083 32.269 -0.186 RESID 93 (K): H 9.608 9.608 8.968 0.640 RESID 94 (L): N 122.086 122.086 120.324 1.762 RESID 94 (L): HA 4.351 4.351 4.188 0.163 RESID 94 (L): C 178.663 178.663 178.634 0.029 RESID 94 (L): CA 57.236 57.236 58.466 -1.230 RESID 94 (L): CB 41.161 41.161 41.803 -0.642 RESID 94 (L): H 8.000 8.000 8.068 -0.068 RESID 95 (L): N 118.720 118.720 118.209 0.511 RESID 95 (L): HA 3.925 3.925 3.895 0.030 RESID 95 (L): C 178.530 178.530 178.528 0.002 RESID 95 (L): CA 57.381 57.381 58.042 -0.661 RESID 95 (L): CB 40.924 40.924 41.538 -0.614 RESID 95 (L): H 7.997 7.997 7.717 0.280 RESID 96 (K): N 117.880 117.880 119.127 -1.247 RESID 96 (K): HA 4.256 4.256 4.321 -0.065 RESID 96 (K): C 179.147 179.147 179.489 -0.342 RESID 96 (K): CA 59.462 59.462 59.169 0.293 RESID 96 (K): CB 31.920 31.920 31.829 0.090 RESID 96 (K): H 7.341 7.341 7.604 -0.263 RESID 97 (Q): N 119.660 119.660 119.423 0.237 RESID 97 (Q): HA 4.194 4.194 4.482 -0.288 RESID 97 (Q): C 179.040 179.040 178.958 0.082 RESID 97 (Q): CA 59.082 59.082 58.411 0.671 RESID 97 (Q): CB 29.047 29.047 28.645 0.402 RESID 97 (Q): H 8.007 8.007 7.867 0.140 RESID 98 (L): N 122.983 122.983 121.579 1.404 RESID 98 (L): HA 3.851 3.851 3.930 -0.079 RESID 98 (L): C 178.841 178.841 178.730 0.111 RESID 98 (L): CA 58.081 58.081 57.764 0.317 RESID 98 (L): CB 41.896 41.896 41.488 0.408 RESID 98 (L): H 8.425 8.425 8.107 0.318 RESID 99 (Q): N 119.099 119.099 118.570 0.529 RESID 99 (Q): HA 4.640 4.640 4.188 0.452 RESID 99 (Q): C 179.660 179.660 178.900 0.760 RESID 99 (Q): CA 57.816 57.816 59.095 -1.279 RESID 99 (Q): CB 27.417 27.417 28.725 -1.308 RESID 99 (Q): H 8.594 8.594 8.302 0.292 RESID 100 (E): N 120.803 120.803 120.185 0.618 RESID 100 (E): HA 4.111 4.111 4.132 -0.021 RESID 100 (E): C 178.870 178.870 179.132 -0.262 RESID 100 (E): CA 59.449 59.449 59.296 0.153 RESID 100 (E): CB 29.380 29.380 29.746 -0.366 RESID 100 (E): H 8.353 8.353 7.945 0.408 RESID 101 (F): N 120.752 120.752 120.023 0.729 RESID 101 (F): HA 4.473 4.473 4.495 -0.022 RESID 101 (F): C 177.289 177.289 177.352 -0.063 RESID 101 (F): CA 61.117 61.117 60.385 0.732 RESID 101 (F): CB 39.703 39.703 39.665 0.038 RESID 101 (F): H 8.544 8.544 8.182 0.362 RESID 102 (S): N 112.889 112.889 115.508 -2.619 RESID 102 (S): HA 3.821 3.821 3.978 -0.157 RESID 102 (S): C 176.414 176.414 176.451 -0.037 RESID 102 (S): CA 61.123 61.123 61.597 -0.474 RESID 102 (S): CB 63.193 63.193 63.118 0.075 RESID 102 (S): H 8.314 8.314 8.256 0.058 RESID 103 (E): N 118.066 118.066 117.746 0.320 RESID 103 (E): HA 4.114 4.114 4.109 0.005 RESID 103 (E): C 177.375 177.375 176.961 0.414 RESID 103 (E): CA 57.801 57.801 58.479 -0.678 RESID 103 (E): CB 30.026 30.026 29.662 0.364 RESID 103 (E): H 7.809 7.809 7.750 0.059 RESID 104 (N): N 117.241 117.241 116.507 0.734 RESID 104 (N): HA 4.647 4.647 4.919 -0.272 RESID 104 (N): C 175.752 175.752 175.089 0.663 RESID 104 (N): CA 53.739 53.739 52.045 1.694 RESID 104 (N): CB 38.622 38.622 38.475 0.147 RESID 104 (N): H 7.917 7.917 7.530 0.387 RESID 105 (K): N 121.903 121.903 120.080 1.823 RESID 105 (K): HA 4.068 4.068 3.569 0.499 RESID 105 (K): C 177.311 177.311 176.886 0.425 RESID 105 (K): CA 57.374 57.374 58.819 -1.444 RESID 105 (K): CB 32.037 32.037 32.358 -0.321 RESID 105 (K): H 8.093 8.093 8.023 0.070 RESID 106 (E): N 119.595 119.595 115.157 4.438 RESID 106 (E): HA 4.269 4.269 4.360 -0.091 RESID 106 (E): C 176.585 176.585 175.588 0.997 RESID 106 (E): CA 56.691 56.691 56.396 0.295 RESID 106 (E): CB 29.700 29.700 31.878 -2.178 RESID 106 (E): H 8.200 8.200 8.508 -0.308 RESID 107 (K): N 120.538 120.538 121.356 -0.818 RESID 107 (K): HA 4.267 4.267 4.555 -0.288 RESID 107 (K): C 176.435 176.435 174.923 1.512 RESID 107 (K): CA 56.452 56.452 56.337 0.115 RESID 107 (K): CB 33.110 33.110 31.966 1.144 RESID 107 (K): H 7.838 7.838 8.172 -0.334 RESID 108 (E): N 122.869 122.869 124.428 -1.559 RESID 108 (E): HA 4.317 4.317 4.671 -0.354 RESID 108 (E): C 175.403 175.403 175.244 0.159 RESID 108 (E): CA 56.565 56.565 55.787 0.778 RESID 108 (E): CB 30.057 30.057 31.102 -1.045 RESID 108 (E): H 8.313 8.313 8.577 -0.264 N HA C CA CB H RESID 11 (M): 0.582 -0.279 0.150 1.061 -1.310 -0.136 RESID 12 (I): 0.628 0.089 0.648 -0.466 2.808 -0.296 RESID 13 (K): -0.725 -0.220 0.111 0.862 -0.612 0.315 RESID 14 (R): 2.180 0.374 1.218 -0.960 1.295 -0.098 RESID 15 (T): 1.199 -0.131 -0.299 0.625 -0.219 0.201 RESID 16 (N): -3.088 -0.073 -0.221 -1.526 -0.843 -0.118 RESID 17 (E): 3.007 -0.243 0.031 0.996 0.414 -0.117 RESID 18 (P): ----- 0.049 0.378 0.450 -0.157 ----- RESID 19 (L): 1.134 -0.070 -0.207 0.538 0.479 0.182 RESID 20 (D): -2.756 0.010 1.046 -0.823 -1.403 -0.025 RESID 21 (K): 2.552 0.098 -0.274 -0.753 -0.491 -0.284 RESID 22 (K): 2.696 -0.014 -0.260 0.315 0.396 0.692 RESID 23 (R): -2.463 -0.300 -0.928 1.061 0.062 0.524 RESID 24 (A): -2.077 -0.066 0.870 0.080 -0.204 -0.304 RESID 25 (R): 0.819 0.050 -0.613 0.103 -0.652 0.309 RESID 26 (L): -0.583 0.087 0.997 -0.153 -0.419 0.135 RESID 27 (I): 4.735 -0.126 -0.446 0.718 0.130 0.600 RESID 28 (Y): 1.000 0.203 1.040 -0.257 -0.476 0.028 RESID 29 (Q): -1.055 0.152 0.374 0.123 0.945 0.656 RESID 30 (S): -0.420 -0.042 -4.843 -0.555 -0.115 -0.310 RESID 31 (R): -4.380 0.398 0.057 -1.786 -0.094 -0.461 RESID 32 (K): -0.692 0.360 1.048 -1.639 -1.155 -0.229 RESID 33 (R): -4.565 0.138 1.391 -2.867 -5.280 0.722 RESID 34 (G): -2.844 ----- ----- 0.092 ----- -0.019 RESID 35 (I): ----- 0.105 -0.641 -1.252 -1.216 -0.271 RESID 36 (L): 5.242 -0.132 -0.856 0.659 1.491 -0.027 RESID 37 (E): -0.715 -0.316 0.704 2.505 -0.009 1.626 RESID 38 (T): -2.896 -0.176 -1.074 -0.250 -0.276 -1.223 RESID 39 (D): 0.801 0.203 0.818 -0.389 1.141 0.500 RESID 40 (L): -0.074 -0.118 1.057 0.879 0.006 0.983 RESID 41 (L): -1.495 0.178 -0.881 0.116 1.347 -0.006 RESID 42 (L): -2.451 0.103 -0.153 -0.230 -0.996 0.626 RESID 43 (S): -0.064 -0.206 1.153 0.252 -0.429 -0.059 RESID 44 (G): 1.020 ----- -0.205 0.158 ----- 0.041 RESID 45 (F): 2.834 -0.383 1.190 0.446 1.015 0.658 RESID 46 (A): -0.327 -0.177 0.867 -0.118 -0.191 0.891 RESID 47 (A): -2.395 -0.134 -0.467 0.028 -0.353 -0.272 RESID 48 (K): -2.710 -0.018 -0.388 -0.862 0.514 -0.421 RESID 49 (Y): -5.037 0.223 0.429 -1.221 2.251 -0.231 RESID 50 (L): 3.620 0.003 2.564 2.568 -0.564 0.400 RESID 51 (K): -1.512 -0.196 -1.414 0.483 -0.542 0.337 RESID 52 (K): -0.318 -0.046 0.308 -0.668 -0.436 -0.519 RESID 53 (M): -1.180 0.250 0.458 1.036 0.869 -0.498 RESID 54 (N): -4.450 0.098 -1.116 -3.241 -1.034 0.297 RESID 55 (E): -4.688 -0.077 -0.299 0.602 0.272 -0.047 RESID 56 (E): 2.113 -0.122 0.817 0.790 -0.067 -0.399 RESID 57 (E): 2.142 0.060 0.196 0.476 -0.145 0.915 RESID 58 (L): -0.113 -0.043 0.037 -0.358 0.156 0.355 RESID 59 (E): 0.375 0.187 0.328 -0.255 -0.111 0.047 RESID 60 (E): 0.529 0.062 -0.120 0.657 -0.119 0.213 RESID 61 (Y): 1.786 -0.141 -1.277 1.901 -0.400 0.686 RESID 62 (D): -0.790 0.110 0.306 -1.005 0.827 0.235 RESID 63 (S): -4.074 0.116 2.661 -0.036 -0.714 0.149 RESID 64 (L): 6.129 -0.126 -0.738 0.647 -1.880 1.135 RESID 65 (L): -4.161 -0.080 0.489 -0.841 -0.368 -0.315 RESID 66 (N): 0.876 -0.038 0.845 0.581 0.469 -0.173 RESID 67 (E): -0.615 0.041 -0.607 -0.885 -2.256 0.458 RESID 68 (L): -1.748 -0.099 0.766 -0.196 -0.712 1.096 RESID 69 (D): -3.763 0.080 1.183 0.127 0.474 -0.182 RESID 70 (W): -2.157 0.047 -0.993 0.229 -0.418 0.738 RESID 71 (D): -1.341 -0.132 -2.443 -0.700 -1.099 -1.936 RESID 72 (I): -4.331 -0.404 -0.470 1.234 0.639 0.163 RESID 73 (Y): -4.309 -0.184 1.619 0.237 -0.186 0.042 RESID 74 (Y): 2.916 0.099 -0.012 0.379 -1.796 1.122 RESID 75 (W): 2.312 0.565 1.798 -1.517 0.416 1.296 RESID 76 (A): 2.257 -0.275 -1.531 1.059 0.340 1.304 RESID 77 (T): -5.147 0.019 -0.859 -0.252 1.454 -0.079 RESID 78 (K): -0.894 -0.543 -0.817 -0.594 -2.892 0.069 RESID 79 (N): 1.867 0.151 0.526 -1.064 -0.035 1.118 RESID 80 (F): -0.689 -0.066 -0.107 -2.418 -0.597 -0.174 RESID 81 (K): -0.612 0.038 -0.035 -0.812 0.149 -0.239 RESID 82 (T): -0.244 -0.068 -0.307 0.397 -1.000 -0.370 RESID 83 (S): -3.213 -0.071 -2.022 -1.941 -0.746 -0.261 RESID 84 (P): ----- -0.139 0.202 -0.335 -0.300 ----- RESID 85 (L): 1.852 -0.514 -0.152 -0.001 0.733 -0.185 RESID 86 (P): ----- -0.133 0.220 0.139 -0.095 ----- RESID 87 (D): 1.919 -0.034 0.900 0.292 -0.407 0.045 RESID 88 (K): -1.615 -0.066 -0.222 0.079 0.360 0.032 RESID 89 (W): -1.649 0.154 -1.525 -0.758 1.669 -0.405 RESID 90 (A): -0.920 -0.038 0.279 0.284 -0.111 -0.587 RESID 91 (N): 1.667 -0.035 -0.066 -0.187 -0.450 0.209 RESID 92 (S): -4.629 0.162 1.837 -1.712 0.191 -0.250 RESID 93 (K): 4.708 0.027 0.287 0.147 -0.186 0.640 RESID 94 (L): 1.762 0.163 0.029 -1.230 -0.642 -0.068 RESID 95 (L): 0.511 0.030 0.002 -0.661 -0.614 0.280 RESID 96 (K): -1.247 -0.065 -0.342 0.293 0.090 -0.263 RESID 97 (Q): 0.237 -0.288 0.082 0.671 0.402 0.140 RESID 98 (L): 1.404 -0.079 0.111 0.317 0.408 0.318 RESID 99 (Q): 0.529 0.452 0.760 -1.279 -1.308 0.292 RESID 100 (E): 0.618 -0.021 -0.262 0.153 -0.366 0.408 RESID 101 (F): 0.729 -0.022 -0.063 0.732 0.038 0.362 RESID 102 (S): -2.619 -0.157 -0.037 -0.474 0.075 0.058 RESID 103 (E): 0.320 0.005 0.414 -0.678 0.364 0.059 RESID 104 (N): 0.734 -0.272 0.663 1.694 0.147 0.387 RESID 105 (K): 1.823 0.499 0.425 -1.444 -0.321 0.070 RESID 106 (E): 4.438 -0.091 0.997 0.295 -2.178 -0.308 RESID 107 (K): -0.818 -0.288 1.512 0.115 1.144 -0.334 RESID 108 (E): -1.559 -0.354 0.159 0.778 -1.045 -0.264 DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 94 Average Difference: 0.304 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 101 Average Difference: 0.026 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 98 Average Difference: -0.094 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 99 Average Difference: 0.098 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 97 Average Difference: 0.187 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 95 Average Difference: -0.131 +/- 0.535 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.628 0.014 RESID 10 (H): C 174.891 174.891 174.567 0.324 RESID 10 (H): CA 56.030 56.030 56.727 -0.697 RESID 10 (H): CB 30.113 30.113 29.487 0.626 RESID 11 (M): N 121.211 121.211 125.384 -4.173 RESID 11 (M): HA 4.417 4.417 4.635 -0.218 RESID 11 (M): C 175.709 175.709 175.270 0.439 RESID 11 (M): CA 55.405 55.405 55.333 0.072 RESID 11 (M): CB 32.776 32.776 33.112 -0.336 RESID 11 (M): H 8.179 8.179 8.735 -0.556 RESID 12 (I): N 122.511 122.511 125.388 -2.877 RESID 12 (I): HA 4.123 4.123 4.290 -0.167 RESID 12 (I): C 175.809 175.809 175.487 0.322 RESID 12 (I): CA 60.802 60.802 61.406 -0.604 RESID 12 (I): CB 38.531 38.531 37.220 1.311 RESID 12 (I): H 8.088 8.088 8.444 -0.356 RESID 13 (K): N 126.072 126.072 125.380 0.692 RESID 13 (K): HA 4.328 4.328 4.348 -0.020 RESID 13 (K): C 176.108 176.108 176.629 -0.521 RESID 13 (K): CA 56.053 56.053 56.411 -0.358 RESID 13 (K): CB 32.915 32.915 33.544 -0.629 RESID 13 (K): H 8.381 8.381 8.430 -0.049 RESID 14 (R): N 123.714 123.714 122.404 1.310 RESID 14 (R): HA 4.444 4.444 4.320 0.124 RESID 14 (R): C 176.428 176.428 175.794 0.634 RESID 14 (R): CA 55.742 55.742 56.767 -1.025 RESID 14 (R): CB 30.781 30.781 29.806 0.975 RESID 14 (R): H 8.484 8.484 8.206 0.278 RESID 15 (T): N 115.338 115.338 121.133 -5.795 RESID 15 (T): HA 4.367 4.367 4.625 -0.258 RESID 15 (T): C 174.172 174.172 173.622 0.550 RESID 15 (T): CA 61.501 61.501 61.343 0.158 RESID 15 (T): CB 69.868 69.868 70.298 -0.430 RESID 15 (T): H 8.279 8.279 8.410 -0.131 RESID 16 (N): N 120.727 120.727 119.060 1.667 RESID 16 (N): HA 4.678 4.678 4.409 0.269 RESID 16 (N): C 174.482 174.482 173.988 0.494 RESID 16 (N): CA 53.072 53.072 53.697 -0.625 RESID 16 (N): CB 38.381 38.381 38.556 -0.175 RESID 16 (N): H 8.612 8.612 8.477 0.135 RESID 17 (E): N 123.790 123.790 119.156 4.634 RESID 17 (E): HA 4.601 4.601 4.166 0.435 RESID 17 (E): C 173.823 173.823 174.143 -0.320 RESID 17 (E): CA 53.965 53.965 56.501 -2.536 RESID 17 (E): CB 31.763 31.763 29.219 2.544 RESID 17 (E): H 8.113 8.113 8.578 -0.465 RESID 18 (P): HA 4.515 4.515 4.422 0.093 RESID 18 (P): C 177.709 177.709 177.058 0.651 RESID 18 (P): CA 62.765 62.765 62.337 0.428 RESID 18 (P): CB 32.481 32.481 32.435 0.046 RESID 19 (L): N 123.760 123.760 124.293 -0.533 RESID 19 (L): HA 4.006 4.006 4.014 -0.008 RESID 19 (L): C 178.307 178.307 178.711 -0.404 RESID 19 (L): CA 58.463 58.463 58.391 0.072 RESID 19 (L): CB 41.798 41.798 41.057 0.741 RESID 19 (L): H 8.720 8.720 8.633 0.087 RESID 20 (D): N 115.650 115.650 119.043 -3.393 RESID 20 (D): HA 4.361 4.361 4.360 0.001 RESID 20 (D): C 179.531 179.531 178.756 0.775 RESID 20 (D): CA 57.087 57.087 57.956 -0.869 RESID 20 (D): CB 39.321 39.321 40.203 -0.882 RESID 20 (D): H 8.829 8.829 8.822 0.007 RESID 21 (K): N 121.462 121.462 119.114 2.348 RESID 21 (K): HA 4.132 4.132 4.164 -0.032 RESID 21 (K): C 178.421 178.421 178.668 -0.247 RESID 21 (K): CA 58.283 58.283 58.626 -0.343 RESID 21 (K): CB 31.980 31.980 32.441 -0.462 RESID 21 (K): H 7.352 7.352 7.565 -0.213 RESID 22 (K): N 123.296 123.296 121.224 2.072 RESID 22 (K): HA 3.990 3.990 4.302 -0.312 RESID 22 (K): C 178.179 178.179 178.897 -0.718 RESID 22 (K): CA 59.854 59.854 59.392 0.462 RESID 22 (K): CB 32.787 32.787 32.453 0.334 RESID 22 (K): H 8.407 8.407 8.404 0.003 RESID 23 (R): N 116.950 116.950 118.990 -2.040 RESID 23 (R): HA 3.734 3.734 4.012 -0.278 RESID 23 (R): C 177.460 177.460 178.507 -1.047 RESID 23 (R): CA 60.505 60.505 59.414 1.091 RESID 23 (R): CB 30.267 30.267 30.029 0.238 RESID 23 (R): H 8.594 8.594 8.036 0.558 RESID 24 (A): N 118.391 118.391 121.553 -3.162 RESID 24 (A): HA 4.044 4.044 4.115 -0.071 RESID 24 (A): C 180.514 180.514 179.751 0.763 RESID 24 (A): CA 55.069 55.069 55.151 -0.082 RESID 24 (A): CB 17.934 17.934 18.174 -0.240 RESID 24 (A): H 7.505 7.505 7.778 -0.273 RESID 25 (R): N 120.413 120.413 119.147 1.266 RESID 25 (R): HA 4.207 4.207 4.257 -0.050 RESID 25 (R): C 178.058 178.058 178.774 -0.716 RESID 25 (R): CA 59.393 59.393 58.835 0.558 RESID 25 (R): CB 29.612 29.612 30.246 -0.634 RESID 25 (R): H 8.291 8.291 7.979 0.312 RESID 26 (L): N 119.205 119.205 120.414 -1.209 RESID 26 (L): HA 4.145 4.145 4.195 -0.050 RESID 26 (L): C 180.642 180.642 179.449 1.193 RESID 26 (L): CA 57.775 57.775 57.911 -0.136 RESID 26 (L): CB 41.700 41.700 42.259 -0.559 RESID 26 (L): H 8.305 8.305 8.164 0.141 RESID 27 (I): N 123.643 123.643 118.559 5.084 RESID 27 (I): HA 3.601 3.601 3.833 -0.232 RESID 27 (I): C 177.716 177.716 178.741 -1.025 RESID 27 (I): CA 66.152 66.152 65.122 1.030 RESID 27 (I): CB 37.841 37.841 37.753 0.088 RESID 27 (I): H 8.488 8.488 8.424 0.064 RESID 28 (Y): N 121.443 121.443 121.138 0.305 RESID 28 (Y): HA 4.215 4.215 4.066 0.149 RESID 28 (Y): C 178.656 178.656 177.367 1.289 RESID 28 (Y): CA 61.443 61.443 61.727 -0.284 RESID 28 (Y): CB 37.834 37.834 38.399 -0.565 RESID 28 (Y): H 7.832 7.832 7.984 -0.152 RESID 29 (Q): N 115.999 115.999 116.369 -0.370 RESID 29 (Q): HA 3.861 3.861 3.813 0.048 RESID 29 (Q): C 178.537 178.537 177.809 0.728 RESID 29 (Q): CA 58.197 58.197 57.357 0.840 RESID 29 (Q): CB 29.288 29.288 28.569 0.719 RESID 29 (Q): H 8.965 8.965 7.985 0.980 RESID 30 (S): N 115.599 115.599 115.010 0.589 RESID 30 (S): HA 4.100 4.100 4.318 -0.218 RESID 30 (S): C 171.004 171.004 176.072 -5.068 RESID 30 (S): CA 61.818 61.818 61.271 0.547 RESID 30 (S): CB 63.196 63.196 63.492 -0.296 RESID 30 (S): H 7.643 7.643 7.965 -0.322 RESID 31 (R): N 114.000 114.000 119.345 -5.345 RESID 31 (R): HA 4.626 4.626 4.801 -0.175 RESID 31 (R): C 176.556 176.556 176.679 -0.123 RESID 31 (R): CA 55.010 55.010 56.666 -1.656 RESID 31 (R): CB 30.659 30.659 30.954 -0.295 RESID 31 (R): H 6.987 6.987 7.438 -0.451 RESID 32 (K): N 120.507 120.507 121.100 -0.593 RESID 32 (K): HA 4.505 4.505 4.171 0.334 RESID 32 (K): C 176.577 176.577 175.302 1.275 RESID 32 (K): CA 54.191 54.191 55.648 -1.457 RESID 32 (K): CB 31.070 31.070 32.133 -1.063 RESID 32 (K): H 7.245 7.245 7.612 -0.367 RESID 33 (R): N 119.630 119.630 123.156 -3.526 RESID 33 (R): HA 4.476 4.476 4.425 0.051 RESID 33 (R): C 177.289 177.289 175.689 1.600 RESID 33 (R): CA 52.389 52.389 54.544 -2.155 RESID 33 (R): CB 27.343 27.343 32.981 -5.638 RESID 33 (R): H 8.831 8.831 8.138 0.693 RESID 34 (G): N 107.776 107.776 109.267 -1.491 RESID 34 (G): CA 45.913 45.913 45.706 0.206 RESID 34 (G): H 8.652 8.652 8.769 -0.117 RESID 35 (I): HA 4.346 4.346 4.316 0.030 RESID 35 (I): C 175.624 175.624 176.583 -0.959 RESID 35 (I): CA 58.004 58.004 59.804 -1.800 RESID 35 (I): CB 38.883 38.883 39.997 -1.114 RESID 35 (I): H 6.841 6.841 7.448 -0.607 RESID 36 (L): N 128.200 128.200 124.516 3.684 RESID 36 (L): HA 3.940 3.940 4.125 -0.185 RESID 36 (L): C 177.994 177.994 178.788 -0.794 RESID 36 (L): CA 58.018 58.018 56.744 1.274 RESID 36 (L): CB 41.883 41.883 40.454 1.429 RESID 36 (L): H 8.518 8.518 8.652 -0.134 RESID 37 (E): N 118.515 118.515 119.232 -0.717 RESID 37 (E): HA 3.540 3.540 3.895 -0.355 RESID 37 (E): C 179.332 179.332 178.142 1.190 RESID 37 (E): CA 61.507 61.507 59.367 2.140 RESID 37 (E): CB 27.735 27.735 28.659 -0.924 RESID 37 (E): H 9.964 9.964 8.440 1.524 RESID 38 (T): N 111.283 111.283 114.290 -3.007 RESID 38 (T): HA 3.867 3.867 3.979 -0.112 RESID 38 (T): C 175.061 175.061 175.957 -0.896 RESID 38 (T): CA 65.735 65.735 66.491 -0.756 RESID 38 (T): CB 67.623 67.623 67.894 -0.271 RESID 38 (T): H 6.425 6.425 7.689 -1.264 RESID 39 (D): N 124.325 124.325 123.322 1.003 RESID 39 (D): HA 4.513 4.513 4.564 -0.051 RESID 39 (D): C 179.225 179.225 178.197 1.028 RESID 39 (D): CA 57.098 57.098 57.130 -0.032 RESID 39 (D): CB 41.883 41.883 40.760 1.123 RESID 39 (D): H 7.997 7.997 7.590 0.407 RESID 40 (L): N 118.757 118.757 119.379 -0.622 RESID 40 (L): HA 4.011 4.011 4.059 -0.048 RESID 40 (L): C 180.528 180.528 179.480 1.048 RESID 40 (L): CA 58.092 58.092 57.359 0.733 RESID 40 (L): CB 41.798 41.798 41.778 0.020 RESID 40 (L): H 8.623 8.623 7.730 0.893 RESID 41 (L): N 119.923 119.923 120.907 -0.984 RESID 41 (L): HA 4.393 4.393 4.202 0.191 RESID 41 (L): C 177.631 177.631 178.481 -0.850 RESID 41 (L): CA 58.357 58.357 58.190 0.167 RESID 41 (L): CB 43.339 43.339 41.975 1.364 RESID 41 (L): H 7.382 7.382 7.552 -0.170 RESID 42 (L): N 115.623 115.623 117.640 -2.017 RESID 42 (L): HA 4.273 4.273 4.124 0.149 RESID 42 (L): C 179.489 179.489 179.321 0.168 RESID 42 (L): CA 57.569 57.569 57.655 -0.086 RESID 42 (L): CB 40.484 40.484 41.421 -0.937 RESID 42 (L): H 8.963 8.963 8.179 0.784 RESID 43 (S): N 115.349 115.349 115.553 -0.204 RESID 43 (S): HA 4.039 4.039 4.280 -0.241 RESID 43 (S): C 178.200 178.200 177.119 1.081 RESID 43 (S): CA 62.665 62.665 61.760 0.906 RESID 43 (S): CB 62.476 62.476 62.959 -0.483 RESID 43 (S): H 8.535 8.535 8.780 -0.245 RESID 44 (G): N 110.034 110.034 109.157 0.877 RESID 44 (G): C 175.624 175.624 175.828 -0.204 RESID 44 (G): CA 47.144 47.144 46.999 0.145 RESID 44 (G): H 7.812 7.812 7.733 0.079 RESID 45 (F): N 125.487 125.487 122.809 2.678 RESID 45 (F): HA 2.938 2.938 3.249 -0.311 RESID 45 (F): C 177.482 177.482 176.443 1.039 RESID 45 (F): CA 61.245 61.245 60.566 0.680 RESID 45 (F): CB 39.919 39.919 38.894 1.025 RESID 45 (F): H 8.542 8.542 7.867 0.675 RESID 46 (A): N 121.034 121.034 121.189 -0.155 RESID 46 (A): HA 3.732 3.732 3.699 0.033 RESID 46 (A): C 179.916 179.916 179.385 0.531 RESID 46 (A): CA 54.708 54.708 54.978 -0.270 RESID 46 (A): CB 18.097 18.097 17.965 0.132 RESID 46 (A): H 9.262 9.262 8.189 1.073 RESID 47 (A): N 117.642 117.642 120.187 -2.545 RESID 47 (A): HA 3.971 3.971 4.022 -0.051 RESID 47 (A): C 178.250 178.250 178.989 -0.739 RESID 47 (A): CA 54.383 54.383 54.816 -0.433 RESID 47 (A): CB 18.201 18.201 18.391 -0.190 RESID 47 (A): H 7.481 7.481 7.868 -0.387 RESID 48 (K): N 115.388 115.388 118.230 -2.842 RESID 48 (K): HA 4.100 4.100 3.982 0.118 RESID 48 (K): C 177.845 177.845 178.806 -0.961 RESID 48 (K): CA 57.760 57.760 58.757 -0.997 RESID 48 (K): CB 33.786 33.786 32.586 1.200 RESID 48 (K): H 7.056 7.056 7.505 -0.449 RESID 49 (Y): N 112.714 112.714 117.499 -4.785 RESID 49 (Y): HA 4.296 4.296 4.079 0.217 RESID 49 (Y): C 178.272 178.272 178.081 0.191 RESID 49 (Y): CA 60.123 60.123 61.056 -0.932 RESID 49 (Y): CB 40.260 40.260 38.263 1.997 RESID 49 (Y): H 7.941 7.941 7.775 0.166 RESID 50 (L): N 120.890 120.890 119.504 1.386 RESID 50 (L): HA 3.975 3.975 3.742 0.233 RESID 50 (L): C 180.108 180.108 178.620 1.488 RESID 50 (L): CA 59.709 59.709 58.365 1.344 RESID 50 (L): CB 40.837 40.837 41.180 -0.343 RESID 50 (L): H 7.945 7.945 7.613 0.332 RESID 51 (K): N 115.335 115.335 116.053 -0.718 RESID 51 (K): HA 3.858 3.858 3.866 -0.008 RESID 51 (K): C 176.051 176.051 178.117 -2.066 RESID 51 (K): CA 58.805 58.805 59.175 -0.370 RESID 51 (K): CB 31.507 31.507 32.200 -0.693 RESID 51 (K): H 8.463 8.463 8.202 0.261 RESID 52 (K): N 115.175 115.175 115.148 0.027 RESID 52 (K): HA 4.410 4.410 4.230 0.180 RESID 52 (K): C 176.777 176.777 177.023 -0.246 RESID 52 (K): CA 55.085 55.085 56.457 -1.372 RESID 52 (K): CB 33.116 33.116 32.884 0.232 RESID 52 (K): H 7.232 7.232 7.407 -0.175 RESID 53 (M): N 120.127 120.127 120.748 -0.621 RESID 53 (M): HA 4.485 4.485 4.629 -0.144 RESID 53 (M): C 176.179 176.179 175.322 0.857 RESID 53 (M): CA 57.091 57.091 55.763 1.328 RESID 53 (M): CB 34.125 34.125 34.292 -0.167 RESID 53 (M): H 7.175 7.175 7.567 -0.392 RESID 54 (N): N 120.819 120.819 122.518 -1.699 RESID 54 (N): HA 4.765 4.765 4.968 -0.203 RESID 54 (N): C 175.154 175.154 175.657 -0.503 RESID 54 (N): CA 50.941 50.941 52.184 -1.243 RESID 54 (N): CB 38.535 38.535 39.681 -1.146 RESID 54 (N): H 9.045 9.045 8.825 0.220 RESID 55 (E): N 116.971 116.971 121.292 -4.321 RESID 55 (E): HA 3.824 3.824 3.992 -0.168 RESID 55 (E): C 178.122 178.122 178.043 0.079 RESID 55 (E): CA 61.252 61.252 60.445 0.807 RESID 55 (E): CB 29.669 29.669 29.649 0.020 RESID 55 (E): H 8.891 8.891 8.931 -0.040 RESID 56 (E): N 119.652 119.652 115.732 3.920 RESID 56 (E): HA 4.137 4.137 4.380 -0.243 RESID 56 (E): C 179.937 179.937 178.076 1.861 RESID 56 (E): CA 59.816 59.816 58.804 1.012 RESID 56 (E): CB 29.082 29.082 29.021 0.061 RESID 56 (E): H 8.366 8.366 8.765 -0.399 RESID 57 (E): N 122.119 122.119 119.489 2.630 RESID 57 (E): HA 4.265 4.265 4.283 -0.018 RESID 57 (E): C 179.332 179.332 179.067 0.265 RESID 57 (E): CA 59.159 59.159 58.216 0.943 RESID 57 (E): CB 29.300 29.300 30.057 -0.757 RESID 57 (E): H 8.491 8.491 7.586 0.905 RESID 58 (L): N 119.424 119.424 119.257 0.167 RESID 58 (L): HA 4.136 4.136 4.139 -0.003 RESID 58 (L): C 179.218 179.218 179.140 0.078 RESID 58 (L): CA 57.685 57.685 57.677 0.008 RESID 58 (L): CB 41.850 41.850 41.566 0.283 RESID 58 (L): H 8.693 8.693 8.450 0.243 RESID 59 (E): N 118.813 118.813 118.330 0.483 RESID 59 (E): HA 4.300 4.300 4.036 0.264 RESID 59 (E): C 179.361 179.361 178.887 0.474 RESID 59 (E): CA 59.039 59.039 59.150 -0.111 RESID 59 (E): CB 29.105 29.105 28.843 0.262 RESID 59 (E): H 8.009 8.009 8.423 -0.414 RESID 60 (E): N 121.472 121.472 120.384 1.088 RESID 60 (E): HA 4.256 4.256 4.166 0.090 RESID 60 (E): C 178.451 178.451 178.479 -0.028 RESID 60 (E): CA 59.649 59.649 58.565 1.085 RESID 60 (E): CB 29.764 29.764 29.921 -0.157 RESID 60 (E): H 7.867 7.867 7.772 0.095 RESID 61 (Y): N 121.955 121.955 120.146 1.809 RESID 61 (Y): HA 4.134 4.134 4.336 -0.202 RESID 61 (Y): C 176.278 176.278 177.405 -1.127 RESID 61 (Y): CA 62.171 62.171 61.073 1.098 RESID 61 (Y): CB 38.190 38.190 38.705 -0.515 RESID 61 (Y): H 8.675 8.675 7.665 1.010 RESID 62 (D): N 118.314 118.314 118.287 0.027 RESID 62 (D): HA 4.263 4.263 4.334 -0.071 RESID 62 (D): C 178.464 178.464 177.401 1.063 RESID 62 (D): CA 56.745 56.745 57.588 -0.843 RESID 62 (D): CB 41.545 41.545 40.827 0.718 RESID 62 (D): H 8.481 8.481 8.201 0.280 RESID 63 (S): N 111.380 111.380 113.726 -2.346 RESID 63 (S): HA 4.361 4.361 4.389 -0.028 RESID 63 (S): C 178.763 178.763 176.701 2.062 RESID 63 (S): CA 61.824 61.824 60.702 1.122 RESID 63 (S): CB 62.830 62.830 63.118 -0.288 RESID 63 (S): H 7.779 7.779 7.682 0.097 RESID 64 (L): N 127.444 127.444 123.999 3.445 RESID 64 (L): HA 4.056 4.056 4.232 -0.176 RESID 64 (L): C 177.688 177.688 177.865 -0.177 RESID 64 (L): CA 58.051 58.051 57.327 0.724 RESID 64 (L): CB 40.175 40.175 41.767 -1.592 RESID 64 (L): H 8.616 8.616 7.322 1.294 RESID 65 (L): N 114.503 114.503 117.496 -2.993 RESID 65 (L): HA 3.768 3.768 3.913 -0.145 RESID 65 (L): C 178.506 178.506 177.835 0.671 RESID 65 (L): CA 56.365 56.365 56.831 -0.466 RESID 65 (L): CB 40.463 40.463 40.770 -0.307 RESID 65 (L): H 7.700 7.700 7.511 0.189 RESID 66 (N): N 116.208 116.208 115.321 0.887 RESID 66 (N): HA 4.739 4.739 4.687 0.052 RESID 66 (N): C 176.008 176.008 175.817 0.191 RESID 66 (N): CA 53.886 53.886 53.629 0.257 RESID 66 (N): CB 39.259 39.259 38.461 0.798 RESID 66 (N): H 7.533 7.533 7.596 -0.063 RESID 67 (E): N 120.300 120.300 119.782 0.518 RESID 67 (E): HA 4.489 4.489 4.550 -0.061 RESID 67 (E): C 175.410 175.410 175.829 -0.419 RESID 67 (E): CA 54.966 54.966 55.018 -0.052 RESID 67 (E): CB 28.420 28.420 30.804 -2.384 RESID 67 (E): H 7.948 7.948 7.548 0.400 RESID 68 (L): N 120.037 120.037 121.583 -1.546 RESID 68 (L): HA 4.130 4.130 4.295 -0.165 RESID 68 (L): C 178.720 178.720 177.803 0.917 RESID 68 (L): CA 54.706 54.706 54.572 0.134 RESID 68 (L): CB 41.508 41.508 41.888 -0.380 RESID 68 (L): H 9.451 9.451 8.386 1.065 RESID 69 (D): N 120.774 120.774 125.757 -4.983 RESID 69 (D): HA 4.177 4.177 4.087 0.090 RESID 69 (D): C 179.446 179.446 178.106 1.340 RESID 69 (D): CA 58.637 58.637 58.767 -0.130 RESID 69 (D): CB 40.854 40.854 40.293 0.561 RESID 69 (D): H 8.445 8.445 8.786 -0.341 RESID 70 (W): N 117.865 117.865 118.047 -0.182 RESID 70 (W): HA 4.118 4.118 4.020 0.098 RESID 70 (W): C 176.983 176.983 178.001 -1.018 RESID 70 (W): CA 60.103 60.103 59.982 0.121 RESID 70 (W): CB 28.391 28.391 29.024 -0.633 RESID 70 (W): H 8.809 8.809 7.909 0.900 RESID 71 (D): N 116.993 116.993 119.362 -2.369 RESID 71 (D): HA 3.862 3.862 3.994 -0.132 RESID 71 (D): C 175.218 175.218 177.737 -2.519 RESID 71 (D): CA 57.453 57.453 57.421 0.032 RESID 71 (D): CB 38.723 38.723 39.822 -1.099 RESID 71 (D): H 6.134 6.134 7.422 -1.288 RESID 72 (I): N 115.361 115.361 120.120 -4.759 RESID 72 (I): HA 2.872 2.872 3.332 -0.460 RESID 72 (I): C 177.097 177.097 177.547 -0.450 RESID 72 (I): CA 66.119 66.119 65.021 1.098 RESID 72 (I): CB 38.279 38.279 37.690 0.589 RESID 72 (I): H 7.302 7.302 7.771 -0.469 RESID 73 (Y): N 116.121 116.121 120.529 -4.408 RESID 73 (Y): HA 3.741 3.741 3.893 -0.152 RESID 73 (Y): C 178.827 178.827 177.332 1.495 RESID 73 (Y): CA 62.150 62.150 61.884 0.266 RESID 73 (Y): CB 38.172 38.172 38.304 -0.132 RESID 73 (Y): H 7.327 7.327 7.720 -0.393 RESID 74 (Y): N 121.029 121.029 118.313 2.716 RESID 74 (Y): HA 4.276 4.276 4.208 0.068 RESID 74 (Y): C 178.165 178.165 178.121 0.044 RESID 74 (Y): CA 59.277 59.277 58.663 0.614 RESID 74 (Y): CB 35.784 35.784 37.696 -1.912 RESID 74 (Y): H 8.922 8.922 7.771 1.151 RESID 75 (W): N 121.118 121.118 118.925 2.193 RESID 75 (W): HA 4.755 4.755 3.923 0.832 RESID 75 (W): C 180.599 180.599 178.880 1.719 RESID 75 (W): CA 57.770 57.770 59.172 -1.402 RESID 75 (W): CB 28.411 28.411 27.910 0.500 RESID 75 (W): H 9.201 9.201 8.105 1.096 RESID 76 (A): N 122.129 122.129 120.206 1.923 RESID 76 (A): HA 3.956 3.956 4.156 -0.200 RESID 76 (A): C 177.546 177.546 178.781 -1.235 RESID 76 (A): CA 55.200 55.200 54.383 0.817 RESID 76 (A): CB 19.225 19.225 18.721 0.504 RESID 76 (A): H 8.761 8.761 7.716 1.045 RESID 77 (T): N 102.584 102.584 108.738 -6.154 RESID 77 (T): HA 4.192 4.192 4.164 0.028 RESID 77 (T): C 173.425 173.425 174.829 -1.404 RESID 77 (T): CA 60.767 60.767 61.289 -0.522 RESID 77 (T): CB 69.573 69.573 68.498 1.075 RESID 77 (T): H 7.411 7.411 7.456 -0.045 RESID 78 (K): N 116.069 116.069 117.676 -1.607 RESID 78 (K): HA 2.830 2.830 3.152 -0.322 RESID 78 (K): C 174.514 174.514 175.306 -0.792 RESID 78 (K): CA 57.242 57.242 57.716 -0.474 RESID 78 (K): CB 28.333 28.333 30.689 -2.356 RESID 78 (K): H 7.420 7.420 7.313 0.107 RESID 79 (N): N 120.318 120.318 118.444 1.874 RESID 79 (N): HA 4.797 4.797 4.585 0.212 RESID 79 (N): C 175.581 175.581 175.211 0.370 RESID 79 (N): CA 50.595 50.595 51.902 -1.307 RESID 79 (N): CB 36.999 36.999 37.403 -0.404 RESID 79 (N): H 8.828 8.828 7.978 0.850 RESID 80 (F): N 120.545 120.545 120.007 0.538 RESID 80 (F): HA 4.869 4.869 4.774 0.095 RESID 80 (F): C 177.311 177.311 177.498 -0.187 RESID 80 (F): CA 56.745 56.745 59.331 -2.586 RESID 80 (F): CB 38.211 38.211 38.830 -0.619 RESID 80 (F): H 7.581 7.581 7.782 -0.201 RESID 81 (K): N 118.568 118.568 118.298 0.270 RESID 81 (K): HA 4.061 4.061 4.084 -0.023 RESID 81 (K): C 177.845 177.845 177.531 0.314 RESID 81 (K): CA 58.508 58.508 58.948 -0.440 RESID 81 (K): CB 32.091 32.091 31.687 0.404 RESID 81 (K): H 7.999 7.999 8.358 -0.359 RESID 82 (T): N 111.828 111.828 113.879 -2.051 RESID 82 (T): HA 4.098 4.098 4.196 -0.098 RESID 82 (T): C 174.556 174.556 175.373 -0.817 RESID 82 (T): CA 63.796 63.796 63.596 0.200 RESID 82 (T): CB 68.509 68.509 69.353 -0.844 RESID 82 (T): H 7.419 7.419 7.504 -0.085 RESID 83 (S): N 115.546 115.546 118.460 -2.914 RESID 83 (S): HA 5.000 5.000 5.166 -0.166 RESID 83 (S): C 170.371 170.371 172.678 -2.307 RESID 83 (S): CA 54.673 54.673 56.671 -1.998 RESID 83 (S): CB 63.763 63.763 64.340 -0.577 RESID 83 (S): H 7.312 7.312 7.672 -0.360 RESID 84 (P): HA 4.555 4.555 4.745 -0.190 RESID 84 (P): C 176.855 176.855 176.899 -0.044 RESID 84 (P): CA 62.540 62.540 62.765 -0.225 RESID 84 (P): CB 32.083 32.083 32.489 -0.406 RESID 85 (L): N 125.147 125.147 123.178 1.969 RESID 85 (L): HA 3.813 3.813 4.268 -0.455 RESID 85 (L): C 175.168 175.168 175.144 0.024 RESID 85 (L): CA 52.337 52.337 51.871 0.466 RESID 85 (L): CB 42.360 42.360 41.267 1.093 RESID 85 (L): H 8.171 8.171 8.315 -0.144 RESID 86 (P): HA 4.508 4.508 4.601 -0.093 RESID 86 (P): C 177.111 177.111 176.939 0.172 RESID 86 (P): CA 62.261 62.261 62.181 0.080 RESID 86 (P): CB 32.775 32.775 32.814 -0.039 RESID 87 (D): N 123.224 123.224 121.480 1.744 RESID 87 (D): HA 4.155 4.155 4.257 -0.102 RESID 87 (D): C 178.392 178.392 177.447 0.945 RESID 87 (D): CA 57.499 57.499 56.878 0.621 RESID 87 (D): CB 40.120 40.120 40.385 -0.265 RESID 87 (D): H 8.649 8.649 8.688 -0.039 RESID 88 (K): N 115.960 115.960 117.489 -1.529 RESID 88 (K): HA 3.831 3.831 4.026 -0.195 RESID 88 (K): C 176.585 176.585 175.783 0.802 RESID 88 (K): CA 58.259 58.259 57.248 1.011 RESID 88 (K): CB 31.734 31.734 30.104 1.630 RESID 88 (K): H 8.344 8.344 8.587 -0.243 RESID 89 (W): N 116.821 116.821 117.658 -0.837 RESID 89 (W): HA 4.814 4.814 4.631 0.183 RESID 89 (W): C 176.329 176.329 175.345 0.984 RESID 89 (W): CA 56.147 56.147 55.471 0.676 RESID 89 (W): CB 31.502 31.502 30.414 1.088 RESID 89 (W): H 7.145 7.145 7.321 -0.176 RESID 90 (A): N 122.680 122.680 124.383 -1.703 RESID 90 (A): HA 3.866 3.866 4.143 -0.277 RESID 90 (A): C 177.965 177.965 177.259 0.706 RESID 90 (A): CA 54.711 54.711 53.035 1.676 RESID 90 (A): CB 18.379 18.379 18.034 0.345 RESID 90 (A): H 7.456 7.456 7.221 0.235 RESID 91 (N): N 114.054 114.054 119.585 -5.531 RESID 91 (N): HA 4.815 4.815 4.448 0.367 RESID 91 (N): C 174.727 174.727 174.359 0.368 RESID 91 (N): CA 52.389 52.389 53.953 -1.564 RESID 91 (N): CB 38.707 38.707 36.837 1.870 RESID 91 (N): H 8.318 8.318 8.613 -0.295 RESID 92 (S): N 113.359 113.359 113.697 -0.338 RESID 92 (S): HA 4.649 4.649 4.462 0.187 RESID 92 (S): C 177.033 177.033 175.718 1.315 RESID 92 (S): CA 57.599 57.599 59.106 -1.507 RESID 92 (S): CB 64.454 64.454 65.376 -0.922 RESID 92 (S): H 7.255 7.255 7.657 -0.402 RESID 93 (K): N 133.672 133.672 126.116 7.556 RESID 93 (K): HA 4.130 4.130 4.145 -0.015 RESID 93 (K): C 178.763 178.763 178.587 0.176 RESID 93 (K): CA 59.129 59.129 59.332 -0.203 RESID 93 (K): CB 32.083 32.083 32.165 -0.082 RESID 93 (K): H 9.608 9.608 8.979 0.629 RESID 94 (L): N 122.086 122.086 120.310 1.776 RESID 94 (L): HA 4.351 4.351 4.253 0.098 RESID 94 (L): C 178.663 178.663 178.872 -0.209 RESID 94 (L): CA 57.236 57.236 58.004 -0.768 RESID 94 (L): CB 41.161 41.161 41.800 -0.639 RESID 94 (L): H 8.000 8.000 8.090 -0.090 RESID 95 (L): N 118.720 118.720 119.346 -0.626 RESID 95 (L): HA 3.925 3.925 3.843 0.082 RESID 95 (L): C 178.530 178.530 178.373 0.157 RESID 95 (L): CA 57.381 57.381 57.973 -0.592 RESID 95 (L): CB 40.924 40.924 41.569 -0.645 RESID 95 (L): H 7.997 7.997 7.585 0.412 RESID 96 (K): N 117.880 117.880 119.041 -1.161 RESID 96 (K): HA 4.256 4.256 4.172 0.084 RESID 96 (K): C 179.147 179.147 179.558 -0.411 RESID 96 (K): CA 59.462 59.462 59.804 -0.342 RESID 96 (K): CB 31.920 31.920 32.158 -0.238 RESID 96 (K): H 7.341 7.341 7.840 -0.499 RESID 97 (Q): N 119.660 119.660 118.471 1.189 RESID 97 (Q): HA 4.194 4.194 4.186 0.008 RESID 97 (Q): C 179.040 179.040 178.736 0.304 RESID 97 (Q): CA 59.082 59.082 58.923 0.159 RESID 97 (Q): CB 29.047 29.047 28.822 0.225 RESID 97 (Q): H 8.007 8.007 7.821 0.186 RESID 98 (L): N 122.983 122.983 121.263 1.720 RESID 98 (L): HA 3.851 3.851 3.769 0.082 RESID 98 (L): C 178.841 178.841 178.662 0.179 RESID 98 (L): CA 58.081 58.081 57.746 0.335 RESID 98 (L): CB 41.896 41.896 41.450 0.446 RESID 98 (L): H 8.425 8.425 7.929 0.496 RESID 99 (Q): N 119.099 119.099 118.731 0.368 RESID 99 (Q): HA 4.640 4.640 4.295 0.345 RESID 99 (Q): C 179.660 179.660 179.007 0.653 RESID 99 (Q): CA 57.816 57.816 58.988 -1.172 RESID 99 (Q): CB 27.417 27.417 28.802 -1.385 RESID 99 (Q): H 8.594 8.594 8.390 0.204 RESID 100 (E): N 120.803 120.803 118.754 2.049 RESID 100 (E): HA 4.111 4.111 4.129 -0.018 RESID 100 (E): C 178.870 178.870 178.472 0.398 RESID 100 (E): CA 59.449 59.449 58.794 0.655 RESID 100 (E): CB 29.380 29.380 29.684 -0.304 RESID 100 (E): H 8.353 8.353 7.750 0.603 RESID 101 (F): N 120.752 120.752 119.922 0.830 RESID 101 (F): HA 4.473 4.473 4.505 -0.032 RESID 101 (F): C 177.289 177.289 177.604 -0.315 RESID 101 (F): CA 61.117 61.117 60.483 0.634 RESID 101 (F): CB 39.703 39.703 39.848 -0.145 RESID 101 (F): H 8.544 8.544 8.185 0.359 RESID 102 (S): N 112.889 112.889 116.021 -3.132 RESID 102 (S): HA 3.821 3.821 3.878 -0.057 RESID 102 (S): C 176.414 176.414 175.392 1.022 RESID 102 (S): CA 61.123 61.123 62.654 -1.531 RESID 102 (S): CB 63.193 63.193 63.085 0.108 RESID 102 (S): H 8.314 8.314 8.161 0.153 RESID 103 (E): N 118.066 118.066 115.461 2.605 RESID 103 (E): HA 4.114 4.114 4.105 0.009 RESID 103 (E): C 177.375 177.375 176.534 0.841 RESID 103 (E): CA 57.801 57.801 57.713 0.088 RESID 103 (E): CB 30.026 30.026 29.383 0.643 RESID 103 (E): H 7.809 7.809 7.691 0.118 RESID 104 (N): N 117.241 117.241 116.512 0.729 RESID 104 (N): HA 4.647 4.647 4.908 -0.261 RESID 104 (N): C 175.752 175.752 174.901 0.851 RESID 104 (N): CA 53.739 53.739 52.190 1.549 RESID 104 (N): CB 38.622 38.622 39.184 -0.561 RESID 104 (N): H 7.917 7.917 7.704 0.213 RESID 105 (K): N 121.903 121.903 119.804 2.099 RESID 105 (K): HA 4.068 4.068 3.661 0.407 RESID 105 (K): C 177.311 177.311 177.281 0.030 RESID 105 (K): CA 57.374 57.374 58.966 -1.592 RESID 105 (K): CB 32.037 32.037 32.600 -0.563 RESID 105 (K): H 8.093 8.093 7.259 0.834 RESID 106 (E): N 119.595 119.595 117.183 2.412 RESID 106 (E): HA 4.269 4.269 4.469 -0.200 RESID 106 (E): C 176.585 176.585 175.379 1.206 RESID 106 (E): CA 56.691 56.691 55.748 0.943 RESID 106 (E): CB 29.700 29.700 30.341 -0.641 RESID 106 (E): H 8.200 8.200 8.155 0.045 RESID 107 (K): N 120.538 120.538 119.322 1.216 RESID 107 (K): HA 4.267 4.267 3.995 0.272 RESID 107 (K): C 176.435 176.435 175.140 1.295 RESID 107 (K): CA 56.452 56.452 57.315 -0.863 RESID 107 (K): CB 33.110 33.110 30.882 2.228 RESID 107 (K): H 7.838 7.838 7.868 -0.030 RESID 108 (E): N 122.869 122.869 123.001 -0.132 RESID 108 (E): HA 4.317 4.317 4.615 -0.298 RESID 108 (E): C 175.403 175.403 175.475 -0.072 RESID 108 (E): CA 56.565 56.565 54.833 1.732 RESID 108 (E): CB 30.057 30.057 31.258 -1.201 RESID 108 (E): H 8.313 8.313 8.374 -0.061 N HA C CA CB H RESID 11 (M): -4.173 -0.218 0.439 0.072 -0.336 -0.556 RESID 12 (I): -2.877 -0.167 0.322 -0.604 1.311 -0.356 RESID 13 (K): 0.692 -0.020 -0.521 -0.358 -0.629 -0.049 RESID 14 (R): 1.310 0.124 0.634 -1.025 0.975 0.278 RESID 15 (T): -5.795 -0.258 0.550 0.158 -0.430 -0.131 RESID 16 (N): 1.667 0.269 0.494 -0.625 -0.175 0.135 RESID 17 (E): 4.634 0.435 -0.320 -2.536 2.544 -0.465 RESID 18 (P): ----- 0.093 0.651 0.428 0.046 ----- RESID 19 (L): -0.533 -0.008 -0.404 0.072 0.741 0.087 RESID 20 (D): -3.393 0.001 0.775 -0.869 -0.882 0.007 RESID 21 (K): 2.348 -0.032 -0.247 -0.343 -0.462 -0.213 RESID 22 (K): 2.072 -0.312 -0.718 0.462 0.334 0.003 RESID 23 (R): -2.040 -0.278 -1.047 1.091 0.238 0.558 RESID 24 (A): -3.162 -0.071 0.763 -0.082 -0.240 -0.273 RESID 25 (R): 1.266 -0.050 -0.716 0.558 -0.634 0.312 RESID 26 (L): -1.209 -0.050 1.193 -0.136 -0.559 0.141 RESID 27 (I): 5.084 -0.232 -1.025 1.030 0.088 0.064 RESID 28 (Y): 0.305 0.149 1.289 -0.284 -0.565 -0.152 RESID 29 (Q): -0.370 0.048 0.728 0.840 0.719 0.980 RESID 30 (S): 0.589 -0.218 -5.068 0.547 -0.296 -0.322 RESID 31 (R): -5.345 -0.175 -0.123 -1.656 -0.295 -0.451 RESID 32 (K): -0.593 0.334 1.275 -1.457 -1.063 -0.367 RESID 33 (R): -3.526 0.051 1.600 -2.155 -5.638 0.693 RESID 34 (G): -1.491 ----- ----- 0.206 ----- -0.117 RESID 35 (I): ----- 0.030 -0.959 -1.800 -1.114 -0.607 RESID 36 (L): 3.684 -0.185 -0.794 1.274 1.429 -0.134 RESID 37 (E): -0.717 -0.355 1.190 2.140 -0.924 1.524 RESID 38 (T): -3.007 -0.112 -0.896 -0.756 -0.271 -1.264 RESID 39 (D): 1.003 -0.051 1.028 -0.032 1.123 0.407 RESID 40 (L): -0.622 -0.048 1.048 0.733 0.020 0.893 RESID 41 (L): -0.984 0.191 -0.850 0.167 1.364 -0.170 RESID 42 (L): -2.017 0.149 0.168 -0.086 -0.937 0.784 RESID 43 (S): -0.204 -0.241 1.081 0.906 -0.483 -0.245 RESID 44 (G): 0.877 ----- -0.204 0.145 ----- 0.079 RESID 45 (F): 2.678 -0.311 1.039 0.680 1.025 0.675 RESID 46 (A): -0.155 0.033 0.531 -0.270 0.132 1.073 RESID 47 (A): -2.545 -0.051 -0.739 -0.433 -0.190 -0.387 RESID 48 (K): -2.842 0.118 -0.961 -0.997 1.200 -0.449 RESID 49 (Y): -4.785 0.217 0.191 -0.932 1.997 0.166 RESID 50 (L): 1.386 0.233 1.488 1.344 -0.343 0.332 RESID 51 (K): -0.718 -0.008 -2.066 -0.370 -0.693 0.261 RESID 52 (K): 0.027 0.180 -0.246 -1.372 0.232 -0.175 RESID 53 (M): -0.621 -0.144 0.857 1.328 -0.167 -0.392 RESID 54 (N): -1.699 -0.203 -0.503 -1.243 -1.146 0.220 RESID 55 (E): -4.321 -0.168 0.079 0.807 0.020 -0.040 RESID 56 (E): 3.920 -0.243 1.861 1.012 0.061 -0.399 RESID 57 (E): 2.630 -0.018 0.265 0.943 -0.757 0.905 RESID 58 (L): 0.167 -0.003 0.078 0.008 0.283 0.243 RESID 59 (E): 0.483 0.264 0.474 -0.111 0.262 -0.414 RESID 60 (E): 1.088 0.090 -0.028 1.085 -0.157 0.095 RESID 61 (Y): 1.809 -0.202 -1.127 1.098 -0.515 1.010 RESID 62 (D): 0.027 -0.071 1.063 -0.843 0.718 0.280 RESID 63 (S): -2.346 -0.028 2.062 1.122 -0.288 0.097 RESID 64 (L): 3.445 -0.176 -0.177 0.724 -1.592 1.294 RESID 65 (L): -2.993 -0.145 0.671 -0.466 -0.307 0.189 RESID 66 (N): 0.887 0.052 0.191 0.257 0.798 -0.063 RESID 67 (E): 0.518 -0.061 -0.419 -0.052 -2.384 0.400 RESID 68 (L): -1.546 -0.165 0.917 0.134 -0.380 1.065 RESID 69 (D): -4.983 0.090 1.340 -0.130 0.561 -0.341 RESID 70 (W): -0.182 0.098 -1.018 0.121 -0.633 0.900 RESID 71 (D): -2.369 -0.132 -2.519 0.032 -1.099 -1.288 RESID 72 (I): -4.759 -0.460 -0.450 1.098 0.589 -0.469 RESID 73 (Y): -4.408 -0.152 1.495 0.266 -0.132 -0.393 RESID 74 (Y): 2.716 0.068 0.044 0.614 -1.912 1.151 RESID 75 (W): 2.193 0.832 1.719 -1.402 0.500 1.096 RESID 76 (A): 1.923 -0.200 -1.235 0.817 0.504 1.045 RESID 77 (T): -6.154 0.028 -1.404 -0.522 1.075 -0.045 RESID 78 (K): -1.607 -0.322 -0.792 -0.474 -2.356 0.107 RESID 79 (N): 1.874 0.212 0.370 -1.307 -0.404 0.850 RESID 80 (F): 0.538 0.095 -0.187 -2.586 -0.619 -0.201 RESID 81 (K): 0.270 -0.023 0.314 -0.440 0.404 -0.359 RESID 82 (T): -2.051 -0.098 -0.817 0.200 -0.844 -0.085 RESID 83 (S): -2.914 -0.166 -2.307 -1.998 -0.577 -0.360 RESID 84 (P): ----- -0.190 -0.044 -0.225 -0.406 ----- RESID 85 (L): 1.969 -0.455 0.024 0.466 1.093 -0.144 RESID 86 (P): ----- -0.093 0.172 0.080 -0.039 ----- RESID 87 (D): 1.744 -0.102 0.945 0.621 -0.265 -0.039 RESID 88 (K): -1.529 -0.195 0.802 1.011 1.630 -0.243 RESID 89 (W): -0.837 0.183 0.984 0.676 1.088 -0.176 RESID 90 (A): -1.703 -0.277 0.706 1.676 0.345 0.235 RESID 91 (N): -5.531 0.367 0.368 -1.564 1.870 -0.295 RESID 92 (S): -0.338 0.187 1.315 -1.507 -0.922 -0.402 RESID 93 (K): 7.556 -0.015 0.176 -0.203 -0.082 0.629 RESID 94 (L): 1.776 0.098 -0.209 -0.768 -0.639 -0.090 RESID 95 (L): -0.626 0.082 0.157 -0.592 -0.645 0.412 RESID 96 (K): -1.161 0.084 -0.411 -0.342 -0.238 -0.499 RESID 97 (Q): 1.189 0.008 0.304 0.159 0.225 0.186 RESID 98 (L): 1.720 0.082 0.179 0.335 0.446 0.496 RESID 99 (Q): 0.368 0.345 0.653 -1.172 -1.385 0.204 RESID 100 (E): 2.049 -0.018 0.398 0.655 -0.304 0.603 RESID 101 (F): 0.830 -0.032 -0.315 0.634 -0.145 0.359 RESID 102 (S): -3.132 -0.057 1.022 -1.531 0.108 0.153 RESID 103 (E): 2.605 0.009 0.841 0.088 0.643 0.118 RESID 104 (N): 0.729 -0.261 0.851 1.549 -0.561 0.213 RESID 105 (K): 2.099 0.407 0.030 -1.592 -0.563 0.834 RESID 106 (E): 2.412 -0.200 1.206 0.943 -0.641 0.045 RESID 107 (K): 1.216 0.272 1.295 -0.863 2.228 -0.030 RESID 108 (E): -0.132 -0.298 -0.072 1.732 -1.201 -0.061 DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 94 Average Difference: 0.305 +/- 2.605 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 101 Average Difference: 0.021 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 98 Average Difference: -0.134 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 99 Average Difference: 0.067 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 97 Average Difference: 0.102 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 95 Average Difference: -0.118 +/- 0.527 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.710 -0.068 RESID 10 (H): C 174.891 174.891 174.355 0.536 RESID 10 (H): CA 56.030 56.030 55.777 0.253 RESID 10 (H): CB 30.113 30.113 31.741 -1.627 RESID 11 (M): N 121.211 121.211 122.663 -1.452 RESID 11 (M): HA 4.417 4.417 4.639 -0.222 RESID 11 (M): C 175.709 175.709 176.254 -0.545 RESID 11 (M): CA 55.405 55.405 54.459 0.945 RESID 11 (M): CB 32.776 32.776 32.027 0.749 RESID 11 (M): H 8.179 8.179 8.694 -0.515 RESID 12 (I): N 122.511 122.511 125.948 -3.437 RESID 12 (I): HA 4.123 4.123 4.142 -0.019 RESID 12 (I): C 175.809 175.809 175.788 0.021 RESID 12 (I): CA 60.802 60.802 60.678 0.124 RESID 12 (I): CB 38.531 38.531 37.841 0.690 RESID 12 (I): H 8.088 8.088 8.633 -0.545 RESID 13 (K): N 126.072 126.072 129.804 -3.732 RESID 13 (K): HA 4.328 4.328 4.290 0.038 RESID 13 (K): C 176.108 176.108 175.818 0.290 RESID 13 (K): CA 56.053 56.053 56.663 -0.611 RESID 13 (K): CB 32.915 32.915 32.478 0.437 RESID 13 (K): H 8.381 8.381 8.602 -0.221 RESID 14 (R): N 123.714 123.714 126.903 -3.189 RESID 14 (R): HA 4.444 4.444 4.455 -0.011 RESID 14 (R): C 176.428 176.428 175.305 1.123 RESID 14 (R): CA 55.742 55.742 55.907 -0.165 RESID 14 (R): CB 30.781 30.781 32.598 -1.817 RESID 14 (R): H 8.484 8.484 8.343 0.141 RESID 15 (T): N 115.338 115.338 117.780 -2.442 RESID 15 (T): HA 4.367 4.367 4.403 -0.036 RESID 15 (T): C 174.172 174.172 174.036 0.136 RESID 15 (T): CA 61.501 61.501 62.144 -0.643 RESID 15 (T): CB 69.868 69.868 68.287 1.581 RESID 15 (T): H 8.279 8.279 8.620 -0.341 RESID 16 (N): N 120.727 120.727 123.398 -2.671 RESID 16 (N): HA 4.678 4.678 4.648 0.030 RESID 16 (N): C 174.482 174.482 175.277 -0.795 RESID 16 (N): CA 53.072 53.072 53.901 -0.830 RESID 16 (N): CB 38.381 38.381 38.932 -0.551 RESID 16 (N): H 8.612 8.612 8.048 0.564 RESID 17 (E): N 123.790 123.790 121.425 2.365 RESID 17 (E): HA 4.601 4.601 4.094 0.507 RESID 17 (E): C 173.823 173.823 174.395 -0.572 RESID 17 (E): CA 53.965 53.965 55.728 -1.763 RESID 17 (E): CB 31.763 31.763 29.742 2.021 RESID 17 (E): H 8.113 8.113 8.518 -0.405 RESID 18 (P): HA 4.515 4.515 4.422 0.093 RESID 18 (P): C 177.709 177.709 177.131 0.578 RESID 18 (P): CA 62.765 62.765 62.368 0.397 RESID 18 (P): CB 32.481 32.481 32.459 0.022 RESID 19 (L): N 123.760 123.760 124.217 -0.457 RESID 19 (L): HA 4.006 4.006 4.108 -0.102 RESID 19 (L): C 178.307 178.307 178.489 -0.182 RESID 19 (L): CA 58.463 58.463 57.679 0.784 RESID 19 (L): CB 41.798 41.798 41.360 0.438 RESID 19 (L): H 8.720 8.720 8.569 0.151 RESID 20 (D): N 115.650 115.650 118.970 -3.320 RESID 20 (D): HA 4.361 4.361 4.370 -0.009 RESID 20 (D): C 179.531 179.531 178.377 1.154 RESID 20 (D): CA 57.087 57.087 57.602 -0.515 RESID 20 (D): CB 39.321 39.321 40.601 -1.280 RESID 20 (D): H 8.829 8.829 8.848 -0.019 RESID 21 (K): N 121.462 121.462 118.893 2.569 RESID 21 (K): HA 4.132 4.132 4.053 0.079 RESID 21 (K): C 178.421 178.421 178.817 -0.396 RESID 21 (K): CA 58.283 58.283 58.904 -0.620 RESID 21 (K): CB 31.980 31.980 32.502 -0.522 RESID 21 (K): H 7.352 7.352 7.496 -0.144 RESID 22 (K): N 123.296 123.296 120.711 2.585 RESID 22 (K): HA 3.990 3.990 3.980 0.010 RESID 22 (K): C 178.179 178.179 178.563 -0.384 RESID 22 (K): CA 59.854 59.854 59.120 0.734 RESID 22 (K): CB 32.787 32.787 32.046 0.741 RESID 22 (K): H 8.407 8.407 7.782 0.625 RESID 23 (R): N 116.950 116.950 119.067 -2.117 RESID 23 (R): HA 3.734 3.734 4.093 -0.359 RESID 23 (R): C 177.460 177.460 178.396 -0.936 RESID 23 (R): CA 60.505 60.505 59.403 1.103 RESID 23 (R): CB 30.267 30.267 30.281 -0.014 RESID 23 (R): H 8.594 8.594 8.151 0.443 RESID 24 (A): N 118.391 118.391 121.170 -2.779 RESID 24 (A): HA 4.044 4.044 4.058 -0.014 RESID 24 (A): C 180.514 180.514 179.322 1.192 RESID 24 (A): CA 55.069 55.069 55.203 -0.134 RESID 24 (A): CB 17.934 17.934 18.409 -0.475 RESID 24 (A): H 7.505 7.505 8.032 -0.527 RESID 25 (R): N 120.413 120.413 119.556 0.857 RESID 25 (R): HA 4.207 4.207 4.063 0.144 RESID 25 (R): C 178.058 178.058 178.644 -0.586 RESID 25 (R): CA 59.393 59.393 59.339 0.054 RESID 25 (R): CB 29.612 29.612 30.199 -0.587 RESID 25 (R): H 8.291 8.291 7.910 0.381 RESID 26 (L): N 119.205 119.205 119.800 -0.595 RESID 26 (L): HA 4.145 4.145 4.068 0.077 RESID 26 (L): C 180.642 180.642 179.336 1.306 RESID 26 (L): CA 57.775 57.775 57.953 -0.178 RESID 26 (L): CB 41.700 41.700 42.099 -0.399 RESID 26 (L): H 8.305 8.305 7.786 0.519 RESID 27 (I): N 123.643 123.643 118.383 5.260 RESID 27 (I): HA 3.601 3.601 3.753 -0.152 RESID 27 (I): C 177.716 177.716 178.469 -0.753 RESID 27 (I): CA 66.152 66.152 65.278 0.874 RESID 27 (I): CB 37.841 37.841 37.631 0.210 RESID 27 (I): H 8.488 8.488 7.780 0.708 RESID 28 (Y): N 121.443 121.443 120.819 0.624 RESID 28 (Y): HA 4.215 4.215 3.999 0.216 RESID 28 (Y): C 178.656 178.656 177.545 1.111 RESID 28 (Y): CA 61.443 61.443 62.202 -0.759 RESID 28 (Y): CB 37.834 37.834 38.495 -0.661 RESID 28 (Y): H 7.832 7.832 8.002 -0.170 RESID 29 (Q): N 115.999 115.999 116.706 -0.707 RESID 29 (Q): HA 3.861 3.861 3.848 0.013 RESID 29 (Q): C 178.537 178.537 178.262 0.275 RESID 29 (Q): CA 58.197 58.197 58.727 -0.531 RESID 29 (Q): CB 29.288 29.288 28.548 0.740 RESID 29 (Q): H 8.965 8.965 8.284 0.681 RESID 30 (S): N 115.599 115.599 115.757 -0.158 RESID 30 (S): HA 4.100 4.100 4.249 -0.149 RESID 30 (S): C 171.004 171.004 176.628 -5.624 RESID 30 (S): CA 61.818 61.818 61.973 -0.155 RESID 30 (S): CB 63.196 63.196 63.189 0.007 RESID 30 (S): H 7.643 7.643 8.152 -0.509 RESID 31 (R): N 114.000 114.000 119.779 -5.779 RESID 31 (R): HA 4.626 4.626 4.353 0.273 RESID 31 (R): C 176.556 176.556 176.347 0.209 RESID 31 (R): CA 55.010 55.010 57.227 -2.217 RESID 31 (R): CB 30.659 30.659 30.625 0.034 RESID 31 (R): H 6.987 6.987 7.417 -0.430 RESID 32 (K): N 120.507 120.507 120.283 0.224 RESID 32 (K): HA 4.505 4.505 4.331 0.174 RESID 32 (K): C 176.577 176.577 175.120 1.457 RESID 32 (K): CA 54.191 54.191 55.771 -1.580 RESID 32 (K): CB 31.070 31.070 32.615 -1.545 RESID 32 (K): H 7.245 7.245 7.369 -0.124 RESID 33 (R): N 119.630 119.630 122.702 -3.072 RESID 33 (R): HA 4.476 4.476 4.380 0.096 RESID 33 (R): C 177.289 177.289 176.771 0.518 RESID 33 (R): CA 52.389 52.389 54.881 -2.492 RESID 33 (R): CB 27.343 27.343 33.205 -5.862 RESID 33 (R): H 8.831 8.831 8.050 0.781 RESID 34 (G): N 107.776 107.776 109.968 -2.192 RESID 34 (G): CA 45.913 45.913 45.465 0.448 RESID 34 (G): H 8.652 8.652 8.352 0.300 RESID 35 (I): HA 4.346 4.346 3.985 0.361 RESID 35 (I): C 175.624 175.624 175.598 0.026 RESID 35 (I): CA 58.004 58.004 58.496 -0.492 RESID 35 (I): CB 38.883 38.883 39.017 -0.133 RESID 35 (I): H 6.841 6.841 7.287 -0.446 RESID 36 (L): N 128.200 128.200 127.682 0.518 RESID 36 (L): HA 3.940 3.940 3.907 0.033 RESID 36 (L): C 177.994 177.994 178.680 -0.686 RESID 36 (L): CA 58.018 58.018 58.254 -0.236 RESID 36 (L): CB 41.883 41.883 40.703 1.181 RESID 36 (L): H 8.518 8.518 8.598 -0.080 RESID 37 (E): N 118.515 118.515 118.817 -0.302 RESID 37 (E): HA 3.540 3.540 3.965 -0.425 RESID 37 (E): C 179.332 179.332 178.839 0.493 RESID 37 (E): CA 61.507 61.507 59.314 2.193 RESID 37 (E): CB 27.735 27.735 28.073 -0.338 RESID 37 (E): H 9.964 9.964 8.504 1.460 RESID 38 (T): N 111.283 111.283 114.934 -3.651 RESID 38 (T): HA 3.867 3.867 4.062 -0.195 RESID 38 (T): C 175.061 175.061 176.105 -1.044 RESID 38 (T): CA 65.735 65.735 66.282 -0.548 RESID 38 (T): CB 67.623 67.623 68.258 -0.635 RESID 38 (T): H 6.425 6.425 7.669 -1.244 RESID 39 (D): N 124.325 124.325 123.053 1.272 RESID 39 (D): HA 4.513 4.513 4.387 0.126 RESID 39 (D): C 179.225 179.225 178.355 0.870 RESID 39 (D): CA 57.098 57.098 57.291 -0.193 RESID 39 (D): CB 41.883 41.883 40.858 1.025 RESID 39 (D): H 7.997 7.997 7.886 0.111 RESID 40 (L): N 118.757 118.757 119.297 -0.540 RESID 40 (L): HA 4.011 4.011 4.129 -0.118 RESID 40 (L): C 180.528 180.528 179.455 1.073 RESID 40 (L): CA 58.092 58.092 57.372 0.720 RESID 40 (L): CB 41.798 41.798 41.832 -0.034 RESID 40 (L): H 8.623 8.623 7.724 0.899 RESID 41 (L): N 119.923 119.923 121.454 -1.531 RESID 41 (L): HA 4.393 4.393 4.309 0.084 RESID 41 (L): C 177.631 177.631 178.466 -0.835 RESID 41 (L): CA 58.357 58.357 58.472 -0.115 RESID 41 (L): CB 43.339 43.339 41.950 1.389 RESID 41 (L): H 7.382 7.382 7.667 -0.285 RESID 42 (L): N 115.623 115.623 118.480 -2.857 RESID 42 (L): HA 4.273 4.273 3.984 0.289 RESID 42 (L): C 179.489 179.489 179.630 -0.141 RESID 42 (L): CA 57.569 57.569 57.991 -0.422 RESID 42 (L): CB 40.484 40.484 41.569 -1.085 RESID 42 (L): H 8.963 8.963 8.275 0.688 RESID 43 (S): N 115.349 115.349 115.435 -0.086 RESID 43 (S): HA 4.039 4.039 4.216 -0.177 RESID 43 (S): C 178.200 178.200 177.051 1.149 RESID 43 (S): CA 62.665 62.665 63.026 -0.361 RESID 43 (S): CB 62.476 62.476 62.651 -0.175 RESID 43 (S): H 8.535 8.535 8.642 -0.107 RESID 44 (G): N 110.034 110.034 109.485 0.549 RESID 44 (G): C 175.624 175.624 175.724 -0.100 RESID 44 (G): CA 47.144 47.144 46.961 0.183 RESID 44 (G): H 7.812 7.812 7.896 -0.084 RESID 45 (F): N 125.487 125.487 122.136 3.351 RESID 45 (F): HA 2.938 2.938 3.319 -0.381 RESID 45 (F): C 177.482 177.482 176.320 1.162 RESID 45 (F): CA 61.245 61.245 60.510 0.735 RESID 45 (F): CB 39.919 39.919 38.625 1.294 RESID 45 (F): H 8.542 8.542 7.853 0.689 RESID 46 (A): N 121.034 121.034 122.055 -1.021 RESID 46 (A): HA 3.732 3.732 3.922 -0.190 RESID 46 (A): C 179.916 179.916 179.020 0.896 RESID 46 (A): CA 54.708 54.708 54.878 -0.170 RESID 46 (A): CB 18.097 18.097 18.214 -0.117 RESID 46 (A): H 9.262 9.262 8.113 1.149 RESID 47 (A): N 117.642 117.642 119.536 -1.894 RESID 47 (A): HA 3.971 3.971 4.104 -0.133 RESID 47 (A): C 178.250 178.250 178.300 -0.050 RESID 47 (A): CA 54.383 54.383 54.516 -0.133 RESID 47 (A): CB 18.201 18.201 18.471 -0.270 RESID 47 (A): H 7.481 7.481 7.798 -0.317 RESID 48 (K): N 115.388 115.388 116.954 -1.566 RESID 48 (K): HA 4.100 4.100 4.133 -0.033 RESID 48 (K): C 177.845 177.845 178.475 -0.630 RESID 48 (K): CA 57.760 57.760 58.273 -0.513 RESID 48 (K): CB 33.786 33.786 33.236 0.550 RESID 48 (K): H 7.056 7.056 7.433 -0.377 RESID 49 (Y): N 112.714 112.714 116.623 -3.909 RESID 49 (Y): HA 4.296 4.296 4.138 0.158 RESID 49 (Y): C 178.272 178.272 177.773 0.499 RESID 49 (Y): CA 60.123 60.123 60.662 -0.539 RESID 49 (Y): CB 40.260 40.260 38.317 1.943 RESID 49 (Y): H 7.941 7.941 7.897 0.044 RESID 50 (L): N 120.890 120.890 118.049 2.841 RESID 50 (L): HA 3.975 3.975 3.938 0.037 RESID 50 (L): C 180.108 180.108 178.246 1.862 RESID 50 (L): CA 59.709 59.709 57.652 2.057 RESID 50 (L): CB 40.837 40.837 41.073 -0.236 RESID 50 (L): H 7.945 7.945 7.693 0.252 RESID 51 (K): N 115.335 115.335 117.459 -2.124 RESID 51 (K): HA 3.858 3.858 3.986 -0.128 RESID 51 (K): C 176.051 176.051 178.608 -2.557 RESID 51 (K): CA 58.805 58.805 59.029 -0.224 RESID 51 (K): CB 31.507 31.507 32.152 -0.645 RESID 51 (K): H 8.463 8.463 8.070 0.393 RESID 52 (K): N 115.175 115.175 115.783 -0.608 RESID 52 (K): HA 4.410 4.410 4.344 0.066 RESID 52 (K): C 176.777 176.777 176.844 -0.067 RESID 52 (K): CA 55.085 55.085 55.589 -0.504 RESID 52 (K): CB 33.116 33.116 33.319 -0.203 RESID 52 (K): H 7.232 7.232 7.474 -0.242 RESID 53 (M): N 120.127 120.127 120.328 -0.201 RESID 53 (M): HA 4.485 4.485 4.353 0.132 RESID 53 (M): C 176.179 176.179 175.675 0.504 RESID 53 (M): CA 57.091 57.091 56.088 1.003 RESID 53 (M): CB 34.125 34.125 33.108 1.017 RESID 53 (M): H 7.175 7.175 7.385 -0.210 RESID 54 (N): N 120.819 120.819 121.464 -0.645 RESID 54 (N): HA 4.765 4.765 4.725 0.040 RESID 54 (N): C 175.154 175.154 176.337 -1.183 RESID 54 (N): CA 50.941 50.941 53.754 -2.813 RESID 54 (N): CB 38.535 38.535 39.964 -1.429 RESID 54 (N): H 9.045 9.045 8.354 0.691 RESID 55 (E): N 116.971 116.971 120.943 -3.972 RESID 55 (E): HA 3.824 3.824 3.964 -0.140 RESID 55 (E): C 178.122 178.122 178.557 -0.435 RESID 55 (E): CA 61.252 61.252 60.636 0.616 RESID 55 (E): CB 29.669 29.669 29.352 0.317 RESID 55 (E): H 8.891 8.891 8.935 -0.044 RESID 56 (E): N 119.652 119.652 117.459 2.193 RESID 56 (E): HA 4.137 4.137 4.300 -0.163 RESID 56 (E): C 179.937 179.937 178.916 1.021 RESID 56 (E): CA 59.816 59.816 59.414 0.402 RESID 56 (E): CB 29.082 29.082 29.230 -0.148 RESID 56 (E): H 8.366 8.366 8.665 -0.299 RESID 57 (E): N 122.119 122.119 119.759 2.360 RESID 57 (E): HA 4.265 4.265 4.192 0.073 RESID 57 (E): C 179.332 179.332 179.400 -0.068 RESID 57 (E): CA 59.159 59.159 58.950 0.209 RESID 57 (E): CB 29.300 29.300 29.124 0.176 RESID 57 (E): H 8.491 8.491 7.743 0.748 RESID 58 (L): N 119.424 119.424 119.382 0.042 RESID 58 (L): HA 4.136 4.136 4.128 0.008 RESID 58 (L): C 179.218 179.218 179.391 -0.173 RESID 58 (L): CA 57.685 57.685 58.220 -0.535 RESID 58 (L): CB 41.850 41.850 41.520 0.330 RESID 58 (L): H 8.693 8.693 8.417 0.276 RESID 59 (E): N 118.813 118.813 117.548 1.265 RESID 59 (E): HA 4.300 4.300 4.115 0.185 RESID 59 (E): C 179.361 179.361 178.929 0.432 RESID 59 (E): CA 59.039 59.039 58.961 0.078 RESID 59 (E): CB 29.105 29.105 29.037 0.068 RESID 59 (E): H 8.009 8.009 8.314 -0.305 RESID 60 (E): N 121.472 121.472 121.551 -0.079 RESID 60 (E): HA 4.256 4.256 4.171 0.085 RESID 60 (E): C 178.451 178.451 178.705 -0.254 RESID 60 (E): CA 59.649 59.649 59.026 0.623 RESID 60 (E): CB 29.764 29.764 29.887 -0.123 RESID 60 (E): H 7.867 7.867 7.760 0.107 RESID 61 (Y): N 121.955 121.955 120.335 1.620 RESID 61 (Y): HA 4.134 4.134 4.297 -0.163 RESID 61 (Y): C 176.278 176.278 177.479 -1.201 RESID 61 (Y): CA 62.171 62.171 60.469 1.702 RESID 61 (Y): CB 38.190 38.190 38.606 -0.416 RESID 61 (Y): H 8.675 8.675 8.260 0.415 RESID 62 (D): N 118.314 118.314 119.719 -1.405 RESID 62 (D): HA 4.263 4.263 4.180 0.083 RESID 62 (D): C 178.464 178.464 178.234 0.230 RESID 62 (D): CA 56.745 56.745 58.164 -1.419 RESID 62 (D): CB 41.545 41.545 40.769 0.776 RESID 62 (D): H 8.481 8.481 8.197 0.284 RESID 63 (S): N 111.380 111.380 115.093 -3.713 RESID 63 (S): HA 4.361 4.361 4.232 0.129 RESID 63 (S): C 178.763 178.763 176.403 2.360 RESID 63 (S): CA 61.824 61.824 61.105 0.720 RESID 63 (S): CB 62.830 62.830 63.499 -0.669 RESID 63 (S): H 7.779 7.779 7.764 0.015 RESID 64 (L): N 127.444 127.444 121.415 6.029 RESID 64 (L): HA 4.056 4.056 4.190 -0.134 RESID 64 (L): C 177.688 177.688 178.180 -0.492 RESID 64 (L): CA 58.051 58.051 57.167 0.884 RESID 64 (L): CB 40.175 40.175 42.195 -2.020 RESID 64 (L): H 8.616 8.616 7.447 1.169 RESID 65 (L): N 114.503 114.503 118.026 -3.523 RESID 65 (L): HA 3.768 3.768 3.940 -0.172 RESID 65 (L): C 178.506 178.506 178.548 -0.042 RESID 65 (L): CA 56.365 56.365 56.909 -0.544 RESID 65 (L): CB 40.463 40.463 40.953 -0.490 RESID 65 (L): H 7.700 7.700 7.692 0.008 RESID 66 (N): N 116.208 116.208 115.568 0.640 RESID 66 (N): HA 4.739 4.739 4.806 -0.067 RESID 66 (N): C 176.008 176.008 175.202 0.806 RESID 66 (N): CA 53.886 53.886 53.738 0.148 RESID 66 (N): CB 39.259 39.259 39.075 0.184 RESID 66 (N): H 7.533 7.533 7.805 -0.272 RESID 67 (E): N 120.300 120.300 120.689 -0.389 RESID 67 (E): HA 4.489 4.489 4.554 -0.065 RESID 67 (E): C 175.410 175.410 176.115 -0.705 RESID 67 (E): CA 54.966 54.966 55.119 -0.153 RESID 67 (E): CB 28.420 28.420 30.906 -2.486 RESID 67 (E): H 7.948 7.948 7.567 0.381 RESID 68 (L): N 120.037 120.037 122.348 -2.311 RESID 68 (L): HA 4.130 4.130 4.273 -0.143 RESID 68 (L): C 178.720 178.720 177.567 1.153 RESID 68 (L): CA 54.706 54.706 54.635 0.071 RESID 68 (L): CB 41.508 41.508 41.641 -0.133 RESID 68 (L): H 9.451 9.451 8.420 1.031 RESID 69 (D): N 120.774 120.774 125.180 -4.406 RESID 69 (D): HA 4.177 4.177 4.142 0.035 RESID 69 (D): C 179.446 179.446 178.050 1.396 RESID 69 (D): CA 58.637 58.637 57.160 1.477 RESID 69 (D): CB 40.854 40.854 39.972 0.882 RESID 69 (D): H 8.445 8.445 8.686 -0.241 RESID 70 (W): N 117.865 117.865 120.695 -2.830 RESID 70 (W): HA 4.118 4.118 4.071 0.047 RESID 70 (W): C 176.983 176.983 178.112 -1.129 RESID 70 (W): CA 60.103 60.103 59.518 0.585 RESID 70 (W): CB 28.391 28.391 29.543 -1.152 RESID 70 (W): H 8.809 8.809 7.881 0.928 RESID 71 (D): N 116.993 116.993 117.829 -0.836 RESID 71 (D): HA 3.862 3.862 4.074 -0.212 RESID 71 (D): C 175.218 175.218 177.795 -2.577 RESID 71 (D): CA 57.453 57.453 57.924 -0.471 RESID 71 (D): CB 38.723 38.723 39.730 -1.006 RESID 71 (D): H 6.134 6.134 7.673 -1.539 RESID 72 (I): N 115.361 115.361 119.226 -3.865 RESID 72 (I): HA 2.872 2.872 3.405 -0.533 RESID 72 (I): C 177.097 177.097 177.473 -0.376 RESID 72 (I): CA 66.119 66.119 65.166 0.953 RESID 72 (I): CB 38.279 38.279 37.705 0.574 RESID 72 (I): H 7.302 7.302 7.492 -0.190 RESID 73 (Y): N 116.121 116.121 120.494 -4.373 RESID 73 (Y): HA 3.741 3.741 4.012 -0.271 RESID 73 (Y): C 178.827 178.827 177.371 1.456 RESID 73 (Y): CA 62.150 62.150 61.994 0.156 RESID 73 (Y): CB 38.172 38.172 38.361 -0.189 RESID 73 (Y): H 7.327 7.327 7.299 0.028 RESID 74 (Y): N 121.029 121.029 118.318 2.711 RESID 74 (Y): HA 4.276 4.276 4.232 0.044 RESID 74 (Y): C 178.165 178.165 177.662 0.503 RESID 74 (Y): CA 59.277 59.277 59.669 -0.392 RESID 74 (Y): CB 35.784 35.784 37.639 -1.855 RESID 74 (Y): H 8.922 8.922 7.641 1.281 RESID 75 (W): N 121.118 121.118 118.477 2.641 RESID 75 (W): HA 4.755 4.755 4.334 0.421 RESID 75 (W): C 180.599 180.599 177.743 2.856 RESID 75 (W): CA 57.770 57.770 57.919 -0.149 RESID 75 (W): CB 28.411 28.411 28.164 0.247 RESID 75 (W): H 9.201 9.201 7.701 1.500 RESID 76 (A): N 122.129 122.129 120.507 1.622 RESID 76 (A): HA 3.956 3.956 4.216 -0.260 RESID 76 (A): C 177.546 177.546 177.671 -0.125 RESID 76 (A): CA 55.200 55.200 53.741 1.459 RESID 76 (A): CB 19.225 19.225 19.481 -0.256 RESID 76 (A): H 8.761 8.761 7.809 0.952 RESID 77 (T): N 102.584 102.584 108.112 -5.528 RESID 77 (T): HA 4.192 4.192 4.323 -0.131 RESID 77 (T): C 173.425 173.425 173.900 -0.475 RESID 77 (T): CA 60.767 60.767 59.781 0.986 RESID 77 (T): CB 69.573 69.573 71.025 -1.452 RESID 77 (T): H 7.411 7.411 7.418 -0.007 RESID 78 (K): N 116.069 116.069 118.807 -2.738 RESID 78 (K): HA 2.830 2.830 4.460 -1.630 RESID 78 (K): C 174.514 174.514 176.202 -1.688 RESID 78 (K): CA 57.242 57.242 55.406 1.836 RESID 78 (K): CB 28.333 28.333 31.614 -3.281 RESID 78 (K): H 7.420 7.420 8.527 -1.107 RESID 79 (N): N 120.318 120.318 121.040 -0.722 RESID 79 (N): HA 4.797 4.797 4.811 -0.014 RESID 79 (N): C 175.581 175.581 174.396 1.185 RESID 79 (N): CA 50.595 50.595 52.465 -1.870 RESID 79 (N): CB 36.999 36.999 37.491 -0.492 RESID 79 (N): H 8.828 8.828 7.568 1.260 RESID 80 (F): N 120.545 120.545 119.344 1.201 RESID 80 (F): HA 4.869 4.869 4.914 -0.045 RESID 80 (F): C 177.311 177.311 177.115 0.196 RESID 80 (F): CA 56.745 56.745 58.600 -1.855 RESID 80 (F): CB 38.211 38.211 38.844 -0.633 RESID 80 (F): H 7.581 7.581 7.572 0.009 RESID 81 (K): N 118.568 118.568 121.341 -2.773 RESID 81 (K): HA 4.061 4.061 4.184 -0.122 RESID 81 (K): C 177.845 177.845 177.875 -0.030 RESID 81 (K): CA 58.508 58.508 58.750 -0.242 RESID 81 (K): CB 32.091 32.091 31.904 0.187 RESID 81 (K): H 7.999 7.999 7.872 0.127 RESID 82 (T): N 111.828 111.828 112.163 -0.335 RESID 82 (T): HA 4.098 4.098 4.134 -0.036 RESID 82 (T): C 174.556 174.556 175.145 -0.589 RESID 82 (T): CA 63.796 63.796 63.405 0.391 RESID 82 (T): CB 68.509 68.509 68.938 -0.429 RESID 82 (T): H 7.419 7.419 8.202 -0.783 RESID 83 (S): N 115.546 115.546 118.065 -2.519 RESID 83 (S): HA 5.000 5.000 5.044 -0.044 RESID 83 (S): C 170.371 170.371 172.481 -2.110 RESID 83 (S): CA 54.673 54.673 56.480 -1.807 RESID 83 (S): CB 63.763 63.763 64.467 -0.704 RESID 83 (S): H 7.312 7.312 7.673 -0.361 RESID 84 (P): HA 4.555 4.555 4.866 -0.311 RESID 84 (P): C 176.855 176.855 176.800 0.055 RESID 84 (P): CA 62.540 62.540 62.696 -0.156 RESID 84 (P): CB 32.083 32.083 32.515 -0.432 RESID 85 (L): N 125.147 125.147 121.730 3.417 RESID 85 (L): HA 3.813 3.813 4.383 -0.570 RESID 85 (L): C 175.168 175.168 175.438 -0.270 RESID 85 (L): CA 52.337 52.337 52.349 -0.012 RESID 85 (L): CB 42.360 42.360 41.346 1.014 RESID 85 (L): H 8.171 8.171 8.442 -0.271 RESID 86 (P): HA 4.508 4.508 4.660 -0.151 RESID 86 (P): C 177.111 177.111 176.756 0.355 RESID 86 (P): CA 62.261 62.261 61.932 0.329 RESID 86 (P): CB 32.775 32.775 32.958 -0.183 RESID 87 (D): N 123.224 123.224 120.565 2.659 RESID 87 (D): HA 4.155 4.155 4.301 -0.146 RESID 87 (D): C 178.392 178.392 177.228 1.164 RESID 87 (D): CA 57.499 57.499 56.583 0.916 RESID 87 (D): CB 40.120 40.120 40.516 -0.396 RESID 87 (D): H 8.649 8.649 8.542 0.107 RESID 88 (K): N 115.960 115.960 116.953 -0.993 RESID 88 (K): HA 3.831 3.831 3.890 -0.059 RESID 88 (K): C 176.585 176.585 176.422 0.163 RESID 88 (K): CA 58.259 58.259 57.927 0.332 RESID 88 (K): CB 31.734 31.734 31.482 0.252 RESID 88 (K): H 8.344 8.344 8.039 0.305 RESID 89 (W): N 116.821 116.821 117.294 -0.473 RESID 89 (W): HA 4.814 4.814 4.736 0.078 RESID 89 (W): C 176.329 176.329 175.700 0.629 RESID 89 (W): CA 56.147 56.147 55.508 0.639 RESID 89 (W): CB 31.502 31.502 30.225 1.277 RESID 89 (W): H 7.145 7.145 7.181 -0.036 RESID 90 (A): N 122.680 122.680 124.277 -1.597 RESID 90 (A): HA 3.866 3.866 4.113 -0.247 RESID 90 (A): C 177.965 177.965 176.912 1.053 RESID 90 (A): CA 54.711 54.711 53.241 1.470 RESID 90 (A): CB 18.379 18.379 17.662 0.717 RESID 90 (A): H 7.456 7.456 7.432 0.024 RESID 91 (N): N 114.054 114.054 118.130 -4.076 RESID 91 (N): HA 4.815 4.815 4.395 0.420 RESID 91 (N): C 174.727 174.727 174.740 -0.013 RESID 91 (N): CA 52.389 52.389 53.887 -1.498 RESID 91 (N): CB 38.707 38.707 37.055 1.652 RESID 91 (N): H 8.318 8.318 8.551 -0.233 RESID 92 (S): N 113.359 113.359 115.174 -1.815 RESID 92 (S): HA 4.649 4.649 4.320 0.329 RESID 92 (S): C 177.033 177.033 175.596 1.437 RESID 92 (S): CA 57.599 57.599 59.176 -1.577 RESID 92 (S): CB 64.454 64.454 64.864 -0.410 RESID 92 (S): H 7.255 7.255 7.762 -0.507 RESID 93 (K): N 133.672 133.672 128.797 4.875 RESID 93 (K): HA 4.130 4.130 4.089 0.041 RESID 93 (K): C 178.763 178.763 178.339 0.424 RESID 93 (K): CA 59.129 59.129 59.184 -0.054 RESID 93 (K): CB 32.083 32.083 32.309 -0.226 RESID 93 (K): H 9.608 9.608 9.023 0.585 RESID 94 (L): N 122.086 122.086 119.714 2.372 RESID 94 (L): HA 4.351 4.351 4.185 0.166 RESID 94 (L): C 178.663 178.663 178.475 0.188 RESID 94 (L): CA 57.236 57.236 58.034 -0.798 RESID 94 (L): CB 41.161 41.161 41.764 -0.603 RESID 94 (L): H 8.000 8.000 8.289 -0.289 RESID 95 (L): N 118.720 118.720 118.934 -0.214 RESID 95 (L): HA 3.925 3.925 3.855 0.070 RESID 95 (L): C 178.530 178.530 178.483 0.047 RESID 95 (L): CA 57.381 57.381 58.000 -0.619 RESID 95 (L): CB 40.924 40.924 41.715 -0.791 RESID 95 (L): H 7.997 7.997 7.545 0.452 RESID 96 (K): N 117.880 117.880 118.812 -0.932 RESID 96 (K): HA 4.256 4.256 4.275 -0.019 RESID 96 (K): C 179.147 179.147 179.510 -0.363 RESID 96 (K): CA 59.462 59.462 59.525 -0.063 RESID 96 (K): CB 31.920 31.920 32.114 -0.194 RESID 96 (K): H 7.341 7.341 7.907 -0.566 RESID 97 (Q): N 119.660 119.660 118.044 1.616 RESID 97 (Q): HA 4.194 4.194 4.291 -0.097 RESID 97 (Q): C 179.040 179.040 178.681 0.359 RESID 97 (Q): CA 59.082 59.082 58.479 0.603 RESID 97 (Q): CB 29.047 29.047 28.573 0.474 RESID 97 (Q): H 8.007 8.007 7.729 0.278 RESID 98 (L): N 122.983 122.983 121.739 1.244 RESID 98 (L): HA 3.851 3.851 3.994 -0.143 RESID 98 (L): C 178.841 178.841 178.671 0.170 RESID 98 (L): CA 58.081 58.081 57.524 0.557 RESID 98 (L): CB 41.896 41.896 41.461 0.435 RESID 98 (L): H 8.425 8.425 7.977 0.448 RESID 99 (Q): N 119.099 119.099 119.112 -0.013 RESID 99 (Q): HA 4.640 4.640 4.421 0.219 RESID 99 (Q): C 179.660 179.660 178.912 0.748 RESID 99 (Q): CA 57.816 57.816 58.822 -1.006 RESID 99 (Q): CB 27.417 27.417 28.762 -1.345 RESID 99 (Q): H 8.594 8.594 8.441 0.153 RESID 100 (E): N 120.803 120.803 119.563 1.240 RESID 100 (E): HA 4.111 4.111 4.150 -0.039 RESID 100 (E): C 178.870 178.870 178.968 -0.098 RESID 100 (E): CA 59.449 59.449 58.944 0.505 RESID 100 (E): CB 29.380 29.380 29.415 -0.035 RESID 100 (E): H 8.353 8.353 8.029 0.324 RESID 101 (F): N 120.752 120.752 121.574 -0.822 RESID 101 (F): HA 4.473 4.473 4.391 0.082 RESID 101 (F): C 177.289 177.289 177.080 0.209 RESID 101 (F): CA 61.117 61.117 60.885 0.232 RESID 101 (F): CB 39.703 39.703 39.301 0.402 RESID 101 (F): H 8.544 8.544 8.253 0.291 RESID 102 (S): N 112.889 112.889 114.623 -1.734 RESID 102 (S): HA 3.821 3.821 3.860 -0.039 RESID 102 (S): C 176.414 176.414 176.943 -0.529 RESID 102 (S): CA 61.123 61.123 62.250 -1.127 RESID 102 (S): CB 63.193 63.193 62.877 0.316 RESID 102 (S): H 8.314 8.314 8.230 0.084 RESID 103 (E): N 118.066 118.066 120.437 -2.371 RESID 103 (E): HA 4.114 4.114 4.057 0.057 RESID 103 (E): C 177.375 177.375 178.145 -0.770 RESID 103 (E): CA 57.801 57.801 58.807 -1.006 RESID 103 (E): CB 30.026 30.026 29.400 0.626 RESID 103 (E): H 7.809 7.809 7.690 0.119 RESID 104 (N): N 117.241 117.241 116.141 1.100 RESID 104 (N): HA 4.647 4.647 4.819 -0.172 RESID 104 (N): C 175.752 175.752 176.228 -0.476 RESID 104 (N): CA 53.739 53.739 52.525 1.214 RESID 104 (N): CB 38.622 38.622 38.480 0.142 RESID 104 (N): H 7.917 7.917 7.696 0.221 RESID 105 (K): N 121.903 121.903 121.412 0.491 RESID 105 (K): HA 4.068 4.068 3.325 0.743 RESID 105 (K): C 177.311 177.311 176.821 0.490 RESID 105 (K): CA 57.374 57.374 59.157 -1.783 RESID 105 (K): CB 32.037 32.037 32.188 -0.151 RESID 105 (K): H 8.093 8.093 7.583 0.510 RESID 106 (E): N 119.595 119.595 116.284 3.311 RESID 106 (E): HA 4.269 4.269 4.400 -0.131 RESID 106 (E): C 176.585 176.585 177.193 -0.608 RESID 106 (E): CA 56.691 56.691 57.181 -0.490 RESID 106 (E): CB 29.700 29.700 29.968 -0.268 RESID 106 (E): H 8.200 8.200 8.356 -0.156 RESID 107 (K): N 120.538 120.538 117.572 2.966 RESID 107 (K): HA 4.267 4.267 4.490 -0.223 RESID 107 (K): C 176.435 176.435 176.199 0.236 RESID 107 (K): CA 56.452 56.452 55.612 0.840 RESID 107 (K): CB 33.110 33.110 32.575 0.535 RESID 107 (K): H 7.838 7.838 7.729 0.109 RESID 108 (E): N 122.869 122.869 121.846 1.023 RESID 108 (E): HA 4.317 4.317 4.154 0.163 RESID 108 (E): C 175.403 175.403 176.517 -1.114 RESID 108 (E): CA 56.565 56.565 56.545 0.020 RESID 108 (E): CB 30.057 30.057 30.202 -0.145 RESID 108 (E): H 8.313 8.313 7.732 0.581 N HA C CA CB H RESID 11 (M): -1.452 -0.222 -0.545 0.945 0.749 -0.515 RESID 12 (I): -3.437 -0.019 0.021 0.124 0.690 -0.545 RESID 13 (K): -3.732 0.038 0.290 -0.611 0.437 -0.221 RESID 14 (R): -3.189 -0.011 1.123 -0.165 -1.817 0.141 RESID 15 (T): -2.442 -0.036 0.136 -0.643 1.581 -0.341 RESID 16 (N): -2.671 0.030 -0.795 -0.830 -0.551 0.564 RESID 17 (E): 2.365 0.507 -0.572 -1.763 2.021 -0.405 RESID 18 (P): ----- 0.093 0.578 0.397 0.022 ----- RESID 19 (L): -0.457 -0.102 -0.182 0.784 0.438 0.151 RESID 20 (D): -3.320 -0.009 1.154 -0.515 -1.280 -0.019 RESID 21 (K): 2.569 0.079 -0.396 -0.620 -0.522 -0.144 RESID 22 (K): 2.585 0.010 -0.384 0.734 0.741 0.625 RESID 23 (R): -2.117 -0.359 -0.936 1.103 -0.014 0.443 RESID 24 (A): -2.779 -0.014 1.192 -0.134 -0.475 -0.527 RESID 25 (R): 0.857 0.144 -0.586 0.054 -0.587 0.381 RESID 26 (L): -0.595 0.077 1.306 -0.178 -0.399 0.519 RESID 27 (I): 5.260 -0.152 -0.753 0.874 0.210 0.708 RESID 28 (Y): 0.624 0.216 1.111 -0.759 -0.661 -0.170 RESID 29 (Q): -0.707 0.013 0.275 -0.531 0.740 0.681 RESID 30 (S): -0.158 -0.149 -5.624 -0.155 0.007 -0.509 RESID 31 (R): -5.779 0.273 0.209 -2.217 0.034 -0.430 RESID 32 (K): 0.224 0.174 1.457 -1.580 -1.545 -0.124 RESID 33 (R): -3.072 0.096 0.518 -2.492 -5.862 0.781 RESID 34 (G): -2.192 ----- ----- 0.448 ----- 0.300 RESID 35 (I): ----- 0.361 0.026 -0.492 -0.133 -0.446 RESID 36 (L): 0.518 0.033 -0.686 -0.236 1.181 -0.080 RESID 37 (E): -0.302 -0.425 0.493 2.193 -0.338 1.460 RESID 38 (T): -3.651 -0.195 -1.044 -0.548 -0.635 -1.244 RESID 39 (D): 1.272 0.126 0.870 -0.193 1.025 0.111 RESID 40 (L): -0.540 -0.118 1.073 0.720 -0.034 0.899 RESID 41 (L): -1.531 0.084 -0.835 -0.115 1.389 -0.285 RESID 42 (L): -2.857 0.289 -0.141 -0.422 -1.085 0.688 RESID 43 (S): -0.086 -0.177 1.149 -0.361 -0.175 -0.107 RESID 44 (G): 0.549 ----- -0.100 0.183 ----- -0.084 RESID 45 (F): 3.351 -0.381 1.162 0.735 1.294 0.689 RESID 46 (A): -1.021 -0.190 0.896 -0.170 -0.117 1.149 RESID 47 (A): -1.894 -0.133 -0.050 -0.133 -0.270 -0.317 RESID 48 (K): -1.566 -0.033 -0.630 -0.513 0.550 -0.377 RESID 49 (Y): -3.909 0.158 0.499 -0.539 1.943 0.044 RESID 50 (L): 2.841 0.037 1.862 2.057 -0.236 0.252 RESID 51 (K): -2.124 -0.128 -2.557 -0.224 -0.645 0.393 RESID 52 (K): -0.608 0.066 -0.067 -0.504 -0.203 -0.242 RESID 53 (M): -0.201 0.132 0.504 1.003 1.017 -0.210 RESID 54 (N): -0.645 0.040 -1.183 -2.813 -1.429 0.691 RESID 55 (E): -3.972 -0.140 -0.435 0.616 0.317 -0.044 RESID 56 (E): 2.193 -0.163 1.021 0.402 -0.148 -0.299 RESID 57 (E): 2.360 0.073 -0.068 0.209 0.176 0.748 RESID 58 (L): 0.042 0.008 -0.173 -0.535 0.330 0.276 RESID 59 (E): 1.265 0.185 0.432 0.078 0.068 -0.305 RESID 60 (E): -0.079 0.085 -0.254 0.623 -0.123 0.107 RESID 61 (Y): 1.620 -0.163 -1.201 1.702 -0.416 0.415 RESID 62 (D): -1.405 0.083 0.230 -1.419 0.776 0.284 RESID 63 (S): -3.713 0.129 2.360 0.720 -0.669 0.015 RESID 64 (L): 6.029 -0.134 -0.492 0.884 -2.020 1.169 RESID 65 (L): -3.523 -0.172 -0.042 -0.544 -0.490 0.008 RESID 66 (N): 0.640 -0.067 0.806 0.148 0.184 -0.272 RESID 67 (E): -0.389 -0.065 -0.705 -0.153 -2.486 0.381 RESID 68 (L): -2.311 -0.143 1.153 0.071 -0.133 1.031 RESID 69 (D): -4.406 0.035 1.396 1.477 0.882 -0.241 RESID 70 (W): -2.830 0.047 -1.129 0.585 -1.152 0.928 RESID 71 (D): -0.836 -0.212 -2.577 -0.471 -1.006 -1.539 RESID 72 (I): -3.865 -0.533 -0.376 0.953 0.574 -0.190 RESID 73 (Y): -4.373 -0.271 1.456 0.156 -0.189 0.028 RESID 74 (Y): 2.711 0.044 0.503 -0.392 -1.855 1.281 RESID 75 (W): 2.641 0.421 2.856 -0.149 0.247 1.500 RESID 76 (A): 1.622 -0.260 -0.125 1.459 -0.256 0.952 RESID 77 (T): -5.528 -0.131 -0.475 0.986 -1.452 -0.007 RESID 78 (K): -2.738 -1.630 -1.688 1.836 -3.281 -1.107 RESID 79 (N): -0.722 -0.014 1.185 -1.870 -0.492 1.260 RESID 80 (F): 1.201 -0.045 0.196 -1.855 -0.633 0.009 RESID 81 (K): -2.773 -0.122 -0.030 -0.242 0.187 0.127 RESID 82 (T): -0.335 -0.036 -0.589 0.391 -0.429 -0.783 RESID 83 (S): -2.519 -0.044 -2.110 -1.807 -0.704 -0.361 RESID 84 (P): ----- -0.311 0.055 -0.156 -0.432 ----- RESID 85 (L): 3.417 -0.570 -0.270 -0.012 1.014 -0.271 RESID 86 (P): ----- -0.151 0.355 0.329 -0.183 ----- RESID 87 (D): 2.659 -0.146 1.164 0.916 -0.396 0.107 RESID 88 (K): -0.993 -0.059 0.163 0.332 0.252 0.305 RESID 89 (W): -0.473 0.078 0.629 0.639 1.277 -0.036 RESID 90 (A): -1.597 -0.247 1.053 1.470 0.717 0.024 RESID 91 (N): -4.076 0.420 -0.013 -1.498 1.652 -0.233 RESID 92 (S): -1.815 0.329 1.437 -1.577 -0.410 -0.507 RESID 93 (K): 4.875 0.041 0.424 -0.054 -0.226 0.585 RESID 94 (L): 2.372 0.166 0.188 -0.798 -0.603 -0.289 RESID 95 (L): -0.214 0.070 0.047 -0.619 -0.791 0.452 RESID 96 (K): -0.932 -0.019 -0.363 -0.063 -0.194 -0.566 RESID 97 (Q): 1.616 -0.097 0.359 0.603 0.474 0.278 RESID 98 (L): 1.244 -0.143 0.170 0.557 0.435 0.448 RESID 99 (Q): -0.013 0.219 0.748 -1.006 -1.345 0.153 RESID 100 (E): 1.240 -0.039 -0.098 0.505 -0.035 0.324 RESID 101 (F): -0.822 0.082 0.209 0.232 0.402 0.291 RESID 102 (S): -1.734 -0.039 -0.529 -1.127 0.316 0.084 RESID 103 (E): -2.371 0.057 -0.770 -1.006 0.626 0.119 RESID 104 (N): 1.100 -0.172 -0.476 1.214 0.142 0.221 RESID 105 (K): 0.491 0.743 0.490 -1.783 -0.151 0.510 RESID 106 (E): 3.311 -0.131 -0.608 -0.490 -0.268 -0.156 RESID 107 (K): 2.966 -0.223 0.236 0.840 0.535 0.109 RESID 108 (E): 1.023 0.163 -1.114 0.020 -0.145 0.581 DATA CS_STAT_INFO N RMS: 2.502 ppm Count: 94 Average Difference: 0.518 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 101 Average Difference: 0.029 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 98 Average Difference: -0.051 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 99 Average Difference: 0.066 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 97 Average Difference: 0.166 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 95 Average Difference: -0.129 +/- 0.558 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.402 0.240 RESID 10 (H): C 174.891 174.891 174.294 0.597 RESID 10 (H): CA 56.030 56.030 55.854 0.176 RESID 10 (H): CB 30.113 30.113 30.014 0.099 RESID 11 (M): N 121.211 121.211 128.227 -7.016 RESID 11 (M): HA 4.417 4.417 4.325 0.092 RESID 11 (M): C 175.709 175.709 175.633 0.076 RESID 11 (M): CA 55.405 55.405 56.167 -0.762 RESID 11 (M): CB 32.776 32.776 31.956 0.821 RESID 11 (M): H 8.179 8.179 8.368 -0.189 RESID 12 (I): N 122.511 122.511 124.049 -1.538 RESID 12 (I): HA 4.123 4.123 3.914 0.209 RESID 12 (I): C 175.809 175.809 175.758 0.051 RESID 12 (I): CA 60.802 60.802 61.820 -1.018 RESID 12 (I): CB 38.531 38.531 38.140 0.391 RESID 12 (I): H 8.088 8.088 8.314 -0.226 RESID 13 (K): N 126.072 126.072 128.540 -2.468 RESID 13 (K): HA 4.328 4.328 4.302 0.026 RESID 13 (K): C 176.108 176.108 176.465 -0.357 RESID 13 (K): CA 56.053 56.053 56.419 -0.366 RESID 13 (K): CB 32.915 32.915 30.577 2.338 RESID 13 (K): H 8.381 8.381 8.691 -0.310 RESID 14 (R): N 123.714 123.714 120.733 2.981 RESID 14 (R): HA 4.444 4.444 4.176 0.268 RESID 14 (R): C 176.428 176.428 176.672 -0.244 RESID 14 (R): CA 55.742 55.742 58.501 -2.759 RESID 14 (R): CB 30.781 30.781 30.627 0.154 RESID 14 (R): H 8.484 8.484 7.967 0.517 RESID 15 (T): N 115.338 115.338 112.982 2.356 RESID 15 (T): HA 4.367 4.367 4.288 0.079 RESID 15 (T): C 174.172 174.172 174.814 -0.642 RESID 15 (T): CA 61.501 61.501 63.072 -1.571 RESID 15 (T): CB 69.868 69.868 67.495 2.373 RESID 15 (T): H 8.279 8.279 7.930 0.349 RESID 16 (N): N 120.727 120.727 123.348 -2.621 RESID 16 (N): HA 4.678 4.678 4.675 0.003 RESID 16 (N): C 174.482 174.482 175.206 -0.724 RESID 16 (N): CA 53.072 53.072 53.470 -0.398 RESID 16 (N): CB 38.381 38.381 39.584 -1.203 RESID 16 (N): H 8.612 8.612 8.269 0.343 RESID 17 (E): N 123.790 123.790 122.713 1.077 RESID 17 (E): HA 4.601 4.601 4.439 0.162 RESID 17 (E): C 173.823 173.823 174.747 -0.924 RESID 17 (E): CA 53.965 53.965 54.967 -1.002 RESID 17 (E): CB 31.763 31.763 29.103 2.660 RESID 17 (E): H 8.113 8.113 8.193 -0.080 RESID 18 (P): HA 4.515 4.515 4.386 0.129 RESID 18 (P): C 177.709 177.709 176.945 0.764 RESID 18 (P): CA 62.765 62.765 62.489 0.277 RESID 18 (P): CB 32.481 32.481 32.366 0.115 RESID 19 (L): N 123.760 123.760 123.595 0.165 RESID 19 (L): HA 4.006 4.006 4.091 -0.085 RESID 19 (L): C 178.307 178.307 178.545 -0.238 RESID 19 (L): CA 58.463 58.463 57.829 0.634 RESID 19 (L): CB 41.798 41.798 41.372 0.426 RESID 19 (L): H 8.720 8.720 8.515 0.205 RESID 20 (D): N 115.650 115.650 118.946 -3.296 RESID 20 (D): HA 4.361 4.361 4.354 0.007 RESID 20 (D): C 179.531 179.531 178.373 1.158 RESID 20 (D): CA 57.087 57.087 57.702 -0.615 RESID 20 (D): CB 39.321 39.321 40.619 -1.298 RESID 20 (D): H 8.829 8.829 8.731 0.098 RESID 21 (K): N 121.462 121.462 118.769 2.693 RESID 21 (K): HA 4.132 4.132 3.988 0.144 RESID 21 (K): C 178.421 178.421 178.768 -0.347 RESID 21 (K): CA 58.283 58.283 59.287 -1.004 RESID 21 (K): CB 31.980 31.980 32.317 -0.337 RESID 21 (K): H 7.352 7.352 7.509 -0.157 RESID 22 (K): N 123.296 123.296 120.014 3.282 RESID 22 (K): HA 3.990 3.990 3.989 0.001 RESID 22 (K): C 178.179 178.179 178.591 -0.412 RESID 22 (K): CA 59.854 59.854 59.687 0.167 RESID 22 (K): CB 32.787 32.787 32.320 0.467 RESID 22 (K): H 8.407 8.407 7.527 0.880 RESID 23 (R): N 116.950 116.950 118.826 -1.876 RESID 23 (R): HA 3.734 3.734 3.942 -0.208 RESID 23 (R): C 177.460 177.460 178.244 -0.784 RESID 23 (R): CA 60.505 60.505 59.609 0.896 RESID 23 (R): CB 30.267 30.267 30.183 0.084 RESID 23 (R): H 8.594 8.594 7.830 0.764 RESID 24 (A): N 118.391 118.391 120.604 -2.213 RESID 24 (A): HA 4.044 4.044 4.144 -0.100 RESID 24 (A): C 180.514 180.514 180.015 0.499 RESID 24 (A): CA 55.069 55.069 54.956 0.113 RESID 24 (A): CB 17.934 17.934 18.225 -0.291 RESID 24 (A): H 7.505 7.505 7.835 -0.330 RESID 25 (R): N 120.413 120.413 118.916 1.497 RESID 25 (R): HA 4.207 4.207 4.157 0.050 RESID 25 (R): C 178.058 178.058 179.111 -1.053 RESID 25 (R): CA 59.393 59.393 59.380 0.013 RESID 25 (R): CB 29.612 29.612 30.186 -0.574 RESID 25 (R): H 8.291 8.291 7.996 0.295 RESID 26 (L): N 119.205 119.205 120.537 -1.332 RESID 26 (L): HA 4.145 4.145 4.140 0.005 RESID 26 (L): C 180.642 180.642 179.130 1.512 RESID 26 (L): CA 57.775 57.775 57.923 -0.148 RESID 26 (L): CB 41.700 41.700 42.127 -0.427 RESID 26 (L): H 8.305 8.305 8.043 0.262 RESID 27 (I): N 123.643 123.643 118.469 5.174 RESID 27 (I): HA 3.601 3.601 3.819 -0.218 RESID 27 (I): C 177.716 177.716 178.607 -0.891 RESID 27 (I): CA 66.152 66.152 64.904 1.248 RESID 27 (I): CB 37.841 37.841 37.816 0.025 RESID 27 (I): H 8.488 8.488 7.610 0.878 RESID 28 (Y): N 121.443 121.443 120.353 1.090 RESID 28 (Y): HA 4.215 4.215 4.065 0.150 RESID 28 (Y): C 178.656 178.656 178.028 0.628 RESID 28 (Y): CA 61.443 61.443 61.501 -0.058 RESID 28 (Y): CB 37.834 37.834 38.242 -0.408 RESID 28 (Y): H 7.832 7.832 8.136 -0.304 RESID 29 (Q): N 115.999 115.999 117.378 -1.379 RESID 29 (Q): HA 3.861 3.861 3.744 0.117 RESID 29 (Q): C 178.537 178.537 178.164 0.373 RESID 29 (Q): CA 58.197 58.197 58.352 -0.155 RESID 29 (Q): CB 29.288 29.288 28.609 0.679 RESID 29 (Q): H 8.965 8.965 7.906 1.059 RESID 30 (S): N 115.599 115.599 113.403 2.196 RESID 30 (S): HA 4.100 4.100 4.256 -0.156 RESID 30 (S): C 171.004 171.004 175.563 -4.559 RESID 30 (S): CA 61.818 61.818 60.761 1.057 RESID 30 (S): CB 63.196 63.196 63.062 0.134 RESID 30 (S): H 7.643 7.643 7.847 -0.204 RESID 31 (R): N 114.000 114.000 120.275 -6.275 RESID 31 (R): HA 4.626 4.626 4.438 0.188 RESID 31 (R): C 176.556 176.556 175.942 0.614 RESID 31 (R): CA 55.010 55.010 55.912 -0.902 RESID 31 (R): CB 30.659 30.659 30.644 0.015 RESID 31 (R): H 6.987 6.987 7.287 -0.300 RESID 32 (K): N 120.507 120.507 120.724 -0.217 RESID 32 (K): HA 4.505 4.505 4.395 0.110 RESID 32 (K): C 176.577 176.577 175.964 0.613 RESID 32 (K): CA 54.191 54.191 55.822 -1.631 RESID 32 (K): CB 31.070 31.070 32.505 -1.435 RESID 32 (K): H 7.245 7.245 7.240 0.005 RESID 33 (R): N 119.630 119.630 122.667 -3.037 RESID 33 (R): HA 4.476 4.476 4.358 0.118 RESID 33 (R): C 177.289 177.289 176.264 1.025 RESID 33 (R): CA 52.389 52.389 55.368 -2.979 RESID 33 (R): CB 27.343 27.343 32.737 -5.394 RESID 33 (R): H 8.831 8.831 8.288 0.543 RESID 34 (G): N 107.776 107.776 109.658 -1.882 RESID 34 (G): CA 45.913 45.913 46.098 -0.185 RESID 34 (G): H 8.652 8.652 8.467 0.185 RESID 35 (I): HA 4.346 4.346 4.179 0.167 RESID 35 (I): C 175.624 175.624 175.336 0.288 RESID 35 (I): CA 58.004 58.004 59.336 -1.332 RESID 35 (I): CB 38.883 38.883 39.982 -1.099 RESID 35 (I): H 6.841 6.841 6.946 -0.105 RESID 36 (L): N 128.200 128.200 124.491 3.709 RESID 36 (L): HA 3.940 3.940 4.058 -0.118 RESID 36 (L): C 177.994 177.994 178.024 -0.030 RESID 36 (L): CA 58.018 58.018 57.268 0.750 RESID 36 (L): CB 41.883 41.883 41.502 0.381 RESID 36 (L): H 8.518 8.518 8.606 -0.088 RESID 37 (E): N 118.515 118.515 118.418 0.097 RESID 37 (E): HA 3.540 3.540 3.703 -0.163 RESID 37 (E): C 179.332 179.332 178.294 1.038 RESID 37 (E): CA 61.507 61.507 59.479 2.028 RESID 37 (E): CB 27.735 27.735 27.506 0.229 RESID 37 (E): H 9.964 9.964 8.431 1.533 RESID 38 (T): N 111.283 111.283 113.491 -2.208 RESID 38 (T): HA 3.867 3.867 4.031 -0.164 RESID 38 (T): C 175.061 175.061 176.146 -1.085 RESID 38 (T): CA 65.735 65.735 65.953 -0.218 RESID 38 (T): CB 67.623 67.623 67.912 -0.289 RESID 38 (T): H 6.425 6.425 7.640 -1.215 RESID 39 (D): N 124.325 124.325 123.500 0.825 RESID 39 (D): HA 4.513 4.513 4.349 0.164 RESID 39 (D): C 179.225 179.225 178.532 0.693 RESID 39 (D): CA 57.098 57.098 57.485 -0.387 RESID 39 (D): CB 41.883 41.883 40.785 1.098 RESID 39 (D): H 7.997 7.997 7.391 0.606 RESID 40 (L): N 118.757 118.757 119.296 -0.539 RESID 40 (L): HA 4.011 4.011 4.067 -0.056 RESID 40 (L): C 180.528 180.528 179.376 1.152 RESID 40 (L): CA 58.092 58.092 57.580 0.512 RESID 40 (L): CB 41.798 41.798 41.803 -0.005 RESID 40 (L): H 8.623 8.623 8.012 0.611 RESID 41 (L): N 119.923 119.923 120.956 -1.033 RESID 41 (L): HA 4.393 4.393 4.297 0.096 RESID 41 (L): C 177.631 177.631 178.590 -0.959 RESID 41 (L): CA 58.357 58.357 58.370 -0.013 RESID 41 (L): CB 43.339 43.339 42.094 1.245 RESID 41 (L): H 7.382 7.382 7.344 0.038 RESID 42 (L): N 115.623 115.623 118.256 -2.633 RESID 42 (L): HA 4.273 4.273 4.054 0.219 RESID 42 (L): C 179.489 179.489 179.353 0.136 RESID 42 (L): CA 57.569 57.569 58.044 -0.475 RESID 42 (L): CB 40.484 40.484 41.625 -1.141 RESID 42 (L): H 8.963 8.963 8.501 0.462 RESID 43 (S): N 115.349 115.349 115.053 0.296 RESID 43 (S): HA 4.039 4.039 4.304 -0.265 RESID 43 (S): C 178.200 178.200 177.057 1.143 RESID 43 (S): CA 62.665 62.665 62.567 0.098 RESID 43 (S): CB 62.476 62.476 62.953 -0.477 RESID 43 (S): H 8.535 8.535 8.531 0.004 RESID 44 (G): N 110.034 110.034 109.724 0.310 RESID 44 (G): C 175.624 175.624 175.516 0.108 RESID 44 (G): CA 47.144 47.144 46.880 0.264 RESID 44 (G): H 7.812 7.812 7.847 -0.035 RESID 45 (F): N 125.487 125.487 122.288 3.199 RESID 45 (F): HA 2.938 2.938 3.497 -0.559 RESID 45 (F): C 177.482 177.482 176.517 0.965 RESID 45 (F): CA 61.245 61.245 60.716 0.529 RESID 45 (F): CB 39.919 39.919 38.863 1.056 RESID 45 (F): H 8.542 8.542 7.941 0.601 RESID 46 (A): N 121.034 121.034 121.548 -0.514 RESID 46 (A): HA 3.732 3.732 3.841 -0.109 RESID 46 (A): C 179.916 179.916 178.912 1.004 RESID 46 (A): CA 54.708 54.708 54.712 -0.004 RESID 46 (A): CB 18.097 18.097 18.123 -0.026 RESID 46 (A): H 9.262 9.262 8.073 1.189 RESID 47 (A): N 117.642 117.642 119.324 -1.682 RESID 47 (A): HA 3.971 3.971 4.164 -0.193 RESID 47 (A): C 178.250 178.250 178.320 -0.070 RESID 47 (A): CA 54.383 54.383 54.048 0.335 RESID 47 (A): CB 18.201 18.201 18.552 -0.351 RESID 47 (A): H 7.481 7.481 7.709 -0.228 RESID 48 (K): N 115.388 115.388 117.575 -2.187 RESID 48 (K): HA 4.100 4.100 4.076 0.024 RESID 48 (K): C 177.845 177.845 178.329 -0.484 RESID 48 (K): CA 57.760 57.760 58.370 -0.610 RESID 48 (K): CB 33.786 33.786 33.256 0.530 RESID 48 (K): H 7.056 7.056 7.551 -0.495 RESID 49 (Y): N 112.714 112.714 117.554 -4.840 RESID 49 (Y): HA 4.296 4.296 4.070 0.226 RESID 49 (Y): C 178.272 178.272 178.250 0.022 RESID 49 (Y): CA 60.123 60.123 61.206 -1.083 RESID 49 (Y): CB 40.260 40.260 38.182 2.078 RESID 49 (Y): H 7.941 7.941 7.983 -0.042 RESID 50 (L): N 120.890 120.890 119.485 1.405 RESID 50 (L): HA 3.975 3.975 3.984 -0.009 RESID 50 (L): C 180.108 180.108 178.354 1.754 RESID 50 (L): CA 59.709 59.709 57.516 2.193 RESID 50 (L): CB 40.837 40.837 41.149 -0.312 RESID 50 (L): H 7.945 7.945 7.920 0.025 RESID 51 (K): N 115.335 115.335 118.579 -3.244 RESID 51 (K): HA 3.858 3.858 4.054 -0.196 RESID 51 (K): C 176.051 176.051 177.259 -1.208 RESID 51 (K): CA 58.805 58.805 58.395 0.410 RESID 51 (K): CB 31.507 31.507 32.270 -0.763 RESID 51 (K): H 8.463 8.463 8.084 0.379 RESID 52 (K): N 115.175 115.175 116.215 -1.040 RESID 52 (K): HA 4.410 4.410 4.324 0.086 RESID 52 (K): C 176.777 176.777 176.610 0.167 RESID 52 (K): CA 55.085 55.085 55.896 -0.811 RESID 52 (K): CB 33.116 33.116 33.374 -0.258 RESID 52 (K): H 7.232 7.232 7.662 -0.430 RESID 53 (M): N 120.127 120.127 120.323 -0.196 RESID 53 (M): HA 4.485 4.485 4.270 0.215 RESID 53 (M): C 176.179 176.179 175.694 0.485 RESID 53 (M): CA 57.091 57.091 56.087 1.004 RESID 53 (M): CB 34.125 34.125 33.637 0.488 RESID 53 (M): H 7.175 7.175 7.536 -0.361 RESID 54 (N): N 120.819 120.819 123.629 -2.810 RESID 54 (N): HA 4.765 4.765 4.851 -0.086 RESID 54 (N): C 175.154 175.154 176.005 -0.851 RESID 54 (N): CA 50.941 50.941 52.710 -1.769 RESID 54 (N): CB 38.535 38.535 39.315 -0.780 RESID 54 (N): H 9.045 9.045 8.761 0.284 RESID 55 (E): N 116.971 116.971 122.213 -5.242 RESID 55 (E): HA 3.824 3.824 3.924 -0.100 RESID 55 (E): C 178.122 178.122 178.103 0.019 RESID 55 (E): CA 61.252 61.252 60.630 0.622 RESID 55 (E): CB 29.669 29.669 29.473 0.196 RESID 55 (E): H 8.891 8.891 8.924 -0.033 RESID 56 (E): N 119.652 119.652 118.343 1.309 RESID 56 (E): HA 4.137 4.137 4.099 0.038 RESID 56 (E): C 179.937 179.937 179.131 0.806 RESID 56 (E): CA 59.816 59.816 59.261 0.555 RESID 56 (E): CB 29.082 29.082 29.065 0.017 RESID 56 (E): H 8.366 8.366 8.659 -0.293 RESID 57 (E): N 122.119 122.119 119.499 2.620 RESID 57 (E): HA 4.265 4.265 4.222 0.043 RESID 57 (E): C 179.332 179.332 179.122 0.210 RESID 57 (E): CA 59.159 59.159 58.788 0.371 RESID 57 (E): CB 29.300 29.300 29.291 0.009 RESID 57 (E): H 8.491 8.491 8.425 0.066 RESID 58 (L): N 119.424 119.424 119.501 -0.077 RESID 58 (L): HA 4.136 4.136 4.209 -0.073 RESID 58 (L): C 179.218 179.218 179.432 -0.214 RESID 58 (L): CA 57.685 57.685 58.318 -0.633 RESID 58 (L): CB 41.850 41.850 42.037 -0.187 RESID 58 (L): H 8.693 8.693 8.357 0.336 RESID 59 (E): N 118.813 118.813 118.317 0.496 RESID 59 (E): HA 4.300 4.300 4.089 0.211 RESID 59 (E): C 179.361 179.361 178.878 0.483 RESID 59 (E): CA 59.039 59.039 59.447 -0.408 RESID 59 (E): CB 29.105 29.105 29.152 -0.047 RESID 59 (E): H 8.009 8.009 8.037 -0.028 RESID 60 (E): N 121.472 121.472 120.898 0.574 RESID 60 (E): HA 4.256 4.256 4.205 0.051 RESID 60 (E): C 178.451 178.451 178.703 -0.252 RESID 60 (E): CA 59.649 59.649 58.873 0.776 RESID 60 (E): CB 29.764 29.764 29.453 0.311 RESID 60 (E): H 7.867 7.867 7.745 0.122 RESID 61 (Y): N 121.955 121.955 120.226 1.729 RESID 61 (Y): HA 4.134 4.134 4.318 -0.184 RESID 61 (Y): C 176.278 176.278 177.536 -1.258 RESID 61 (Y): CA 62.171 62.171 61.017 1.154 RESID 61 (Y): CB 38.190 38.190 38.731 -0.541 RESID 61 (Y): H 8.675 8.675 8.424 0.251 RESID 62 (D): N 118.314 118.314 118.990 -0.676 RESID 62 (D): HA 4.263 4.263 4.220 0.043 RESID 62 (D): C 178.464 178.464 178.568 -0.104 RESID 62 (D): CA 56.745 56.745 57.756 -1.011 RESID 62 (D): CB 41.545 41.545 40.613 0.932 RESID 62 (D): H 8.481 8.481 8.210 0.271 RESID 63 (S): N 111.380 111.380 115.732 -4.352 RESID 63 (S): HA 4.361 4.361 4.263 0.098 RESID 63 (S): C 178.763 178.763 176.348 2.415 RESID 63 (S): CA 61.824 61.824 61.666 0.158 RESID 63 (S): CB 62.830 62.830 63.184 -0.353 RESID 63 (S): H 7.779 7.779 7.883 -0.104 RESID 64 (L): N 127.444 127.444 121.373 6.071 RESID 64 (L): HA 4.056 4.056 4.214 -0.158 RESID 64 (L): C 177.688 177.688 178.606 -0.918 RESID 64 (L): CA 58.051 58.051 57.413 0.638 RESID 64 (L): CB 40.175 40.175 41.974 -1.799 RESID 64 (L): H 8.616 8.616 7.604 1.012 RESID 65 (L): N 114.503 114.503 118.480 -3.977 RESID 65 (L): HA 3.768 3.768 3.909 -0.141 RESID 65 (L): C 178.506 178.506 178.792 -0.286 RESID 65 (L): CA 56.365 56.365 57.117 -0.752 RESID 65 (L): CB 40.463 40.463 41.034 -0.571 RESID 65 (L): H 7.700 7.700 7.817 -0.117 RESID 66 (N): N 116.208 116.208 114.575 1.633 RESID 66 (N): HA 4.739 4.739 4.756 -0.017 RESID 66 (N): C 176.008 176.008 175.026 0.982 RESID 66 (N): CA 53.886 53.886 53.926 -0.040 RESID 66 (N): CB 39.259 39.259 38.956 0.303 RESID 66 (N): H 7.533 7.533 7.738 -0.205 RESID 67 (E): N 120.300 120.300 119.467 0.833 RESID 67 (E): HA 4.489 4.489 4.503 -0.014 RESID 67 (E): C 175.410 175.410 175.416 -0.006 RESID 67 (E): CA 54.966 54.966 55.103 -0.137 RESID 67 (E): CB 28.420 28.420 31.072 -2.652 RESID 67 (E): H 7.948 7.948 7.486 0.462 RESID 68 (L): N 120.037 120.037 122.435 -2.398 RESID 68 (L): HA 4.130 4.130 4.337 -0.207 RESID 68 (L): C 178.720 178.720 177.483 1.237 RESID 68 (L): CA 54.706 54.706 54.860 -0.154 RESID 68 (L): CB 41.508 41.508 43.739 -2.231 RESID 68 (L): H 9.451 9.451 8.441 1.010 RESID 69 (D): N 120.774 120.774 125.322 -4.548 RESID 69 (D): HA 4.177 4.177 4.072 0.105 RESID 69 (D): C 179.446 179.446 177.545 1.901 RESID 69 (D): CA 58.637 58.637 57.239 1.398 RESID 69 (D): CB 40.854 40.854 39.667 1.187 RESID 69 (D): H 8.445 8.445 8.574 -0.129 RESID 70 (W): N 117.865 117.865 119.902 -2.037 RESID 70 (W): HA 4.118 4.118 4.054 0.064 RESID 70 (W): C 176.983 176.983 178.383 -1.400 RESID 70 (W): CA 60.103 60.103 60.034 0.069 RESID 70 (W): CB 28.391 28.391 29.164 -0.773 RESID 70 (W): H 8.809 8.809 7.728 1.081 RESID 71 (D): N 116.993 116.993 118.991 -1.998 RESID 71 (D): HA 3.862 3.862 3.911 -0.049 RESID 71 (D): C 175.218 175.218 177.759 -2.541 RESID 71 (D): CA 57.453 57.453 57.214 0.239 RESID 71 (D): CB 38.723 38.723 39.898 -1.175 RESID 71 (D): H 6.134 6.134 7.501 -1.367 RESID 72 (I): N 115.361 115.361 119.532 -4.171 RESID 72 (I): HA 2.872 2.872 3.284 -0.412 RESID 72 (I): C 177.097 177.097 177.926 -0.829 RESID 72 (I): CA 66.119 66.119 64.872 1.247 RESID 72 (I): CB 38.279 38.279 37.624 0.655 RESID 72 (I): H 7.302 7.302 7.277 0.025 RESID 73 (Y): N 116.121 116.121 120.387 -4.266 RESID 73 (Y): HA 3.741 3.741 3.955 -0.214 RESID 73 (Y): C 178.827 178.827 177.131 1.696 RESID 73 (Y): CA 62.150 62.150 61.805 0.345 RESID 73 (Y): CB 38.172 38.172 38.597 -0.425 RESID 73 (Y): H 7.327 7.327 7.701 -0.374 RESID 74 (Y): N 121.029 121.029 118.276 2.753 RESID 74 (Y): HA 4.276 4.276 4.346 -0.070 RESID 74 (Y): C 178.165 178.165 177.988 0.177 RESID 74 (Y): CA 59.277 59.277 59.243 0.034 RESID 74 (Y): CB 35.784 35.784 37.671 -1.887 RESID 74 (Y): H 8.922 8.922 7.807 1.115 RESID 75 (W): N 121.118 121.118 119.909 1.209 RESID 75 (W): HA 4.755 4.755 4.150 0.605 RESID 75 (W): C 180.599 180.599 178.578 2.021 RESID 75 (W): CA 57.770 57.770 59.185 -1.415 RESID 75 (W): CB 28.411 28.411 28.113 0.298 RESID 75 (W): H 9.201 9.201 8.040 1.161 RESID 76 (A): N 122.129 122.129 121.332 0.797 RESID 76 (A): HA 3.956 3.956 4.105 -0.149 RESID 76 (A): C 177.546 177.546 179.557 -2.011 RESID 76 (A): CA 55.200 55.200 54.478 0.722 RESID 76 (A): CB 19.225 19.225 18.691 0.534 RESID 76 (A): H 8.761 8.761 7.530 1.231 RESID 77 (T): N 102.584 102.584 106.938 -4.354 RESID 77 (T): HA 4.192 4.192 3.995 0.197 RESID 77 (T): C 173.425 173.425 174.454 -1.029 RESID 77 (T): CA 60.767 60.767 62.281 -1.514 RESID 77 (T): CB 69.573 69.573 68.399 1.174 RESID 77 (T): H 7.411 7.411 7.606 -0.195 RESID 78 (K): N 116.069 116.069 115.886 0.183 RESID 78 (K): HA 2.830 2.830 3.281 -0.451 RESID 78 (K): C 174.514 174.514 175.096 -0.582 RESID 78 (K): CA 57.242 57.242 57.327 -0.085 RESID 78 (K): CB 28.333 28.333 29.459 -1.126 RESID 78 (K): H 7.420 7.420 7.224 0.196 RESID 79 (N): N 120.318 120.318 116.533 3.785 RESID 79 (N): HA 4.797 4.797 4.400 0.397 RESID 79 (N): C 175.581 175.581 175.639 -0.058 RESID 79 (N): CA 50.595 50.595 56.109 -5.514 RESID 79 (N): CB 36.999 36.999 39.412 -2.413 RESID 79 (N): H 8.828 8.828 7.517 1.311 RESID 80 (F): N 120.545 120.545 111.347 9.198 RESID 80 (F): HA 4.869 4.869 4.507 0.362 RESID 80 (F): C 177.311 177.311 177.363 -0.052 RESID 80 (F): CA 56.745 56.745 60.013 -3.268 RESID 80 (F): CB 38.211 38.211 36.352 1.859 RESID 80 (F): H 7.581 7.581 7.720 -0.139 RESID 81 (K): N 118.568 118.568 119.369 -0.801 RESID 81 (K): HA 4.061 4.061 4.250 -0.189 RESID 81 (K): C 177.845 177.845 178.221 -0.376 RESID 81 (K): CA 58.508 58.508 58.268 0.240 RESID 81 (K): CB 32.091 32.091 32.297 -0.206 RESID 81 (K): H 7.999 7.999 8.173 -0.174 RESID 82 (T): N 111.828 111.828 112.764 -0.936 RESID 82 (T): HA 4.098 4.098 4.187 -0.089 RESID 82 (T): C 174.556 174.556 174.972 -0.416 RESID 82 (T): CA 63.796 63.796 63.407 0.389 RESID 82 (T): CB 68.509 68.509 69.174 -0.665 RESID 82 (T): H 7.419 7.419 7.705 -0.286 RESID 83 (S): N 115.546 115.546 118.253 -2.707 RESID 83 (S): HA 5.000 5.000 5.070 -0.070 RESID 83 (S): C 170.371 170.371 172.542 -2.171 RESID 83 (S): CA 54.673 54.673 56.112 -1.439 RESID 83 (S): CB 63.763 63.763 64.031 -0.268 RESID 83 (S): H 7.312 7.312 7.700 -0.388 RESID 84 (P): HA 4.555 4.555 4.794 -0.239 RESID 84 (P): C 176.855 176.855 176.659 0.196 RESID 84 (P): CA 62.540 62.540 62.742 -0.202 RESID 84 (P): CB 32.083 32.083 32.549 -0.466 RESID 85 (L): N 125.147 125.147 122.033 3.114 RESID 85 (L): HA 3.813 3.813 4.592 -0.779 RESID 85 (L): C 175.168 175.168 175.276 -0.108 RESID 85 (L): CA 52.337 52.337 52.166 0.171 RESID 85 (L): CB 42.360 42.360 41.717 0.644 RESID 85 (L): H 8.171 8.171 8.398 -0.227 RESID 86 (P): HA 4.508 4.508 4.685 -0.177 RESID 86 (P): C 177.111 177.111 176.620 0.491 RESID 86 (P): CA 62.261 62.261 62.081 0.180 RESID 86 (P): CB 32.775 32.775 32.946 -0.171 RESID 87 (D): N 123.224 123.224 120.740 2.484 RESID 87 (D): HA 4.155 4.155 4.183 -0.028 RESID 87 (D): C 178.392 178.392 177.755 0.637 RESID 87 (D): CA 57.499 57.499 57.195 0.304 RESID 87 (D): CB 40.120 40.120 40.567 -0.447 RESID 87 (D): H 8.649 8.649 8.560 0.089 RESID 88 (K): N 115.960 115.960 117.769 -1.809 RESID 88 (K): HA 3.831 3.831 3.886 -0.055 RESID 88 (K): C 176.585 176.585 177.077 -0.492 RESID 88 (K): CA 58.259 58.259 58.349 -0.090 RESID 88 (K): CB 31.734 31.734 31.377 0.357 RESID 88 (K): H 8.344 8.344 8.377 -0.033 RESID 89 (W): N 116.821 116.821 118.609 -1.788 RESID 89 (W): HA 4.814 4.814 4.551 0.263 RESID 89 (W): C 176.329 176.329 178.289 -1.960 RESID 89 (W): CA 56.147 56.147 57.514 -1.367 RESID 89 (W): CB 31.502 31.502 29.600 1.902 RESID 89 (W): H 7.145 7.145 7.269 -0.124 RESID 90 (A): N 122.680 122.680 123.468 -0.788 RESID 90 (A): HA 3.866 3.866 3.903 -0.037 RESID 90 (A): C 177.965 177.965 177.719 0.246 RESID 90 (A): CA 54.711 54.711 54.916 -0.205 RESID 90 (A): CB 18.379 18.379 18.503 -0.124 RESID 90 (A): H 7.456 7.456 7.602 -0.146 RESID 91 (N): N 114.054 114.054 111.722 2.332 RESID 91 (N): HA 4.815 4.815 4.725 0.090 RESID 91 (N): C 174.727 174.727 175.022 -0.295 RESID 91 (N): CA 52.389 52.389 51.732 0.657 RESID 91 (N): CB 38.707 38.707 38.512 0.195 RESID 91 (N): H 8.318 8.318 7.992 0.326 RESID 92 (S): N 113.359 113.359 116.502 -3.143 RESID 92 (S): HA 4.649 4.649 4.537 0.112 RESID 92 (S): C 177.033 177.033 175.524 1.509 RESID 92 (S): CA 57.599 57.599 57.711 -0.112 RESID 92 (S): CB 64.454 64.454 63.863 0.591 RESID 92 (S): H 7.255 7.255 7.666 -0.411 RESID 93 (K): N 133.672 133.672 127.759 5.913 RESID 93 (K): HA 4.130 4.130 4.149 -0.019 RESID 93 (K): C 178.763 178.763 178.604 0.159 RESID 93 (K): CA 59.129 59.129 59.161 -0.032 RESID 93 (K): CB 32.083 32.083 32.410 -0.327 RESID 93 (K): H 9.608 9.608 8.939 0.669 RESID 94 (L): N 122.086 122.086 120.367 1.719 RESID 94 (L): HA 4.351 4.351 4.154 0.197 RESID 94 (L): C 178.663 178.663 178.286 0.377 RESID 94 (L): CA 57.236 57.236 58.131 -0.895 RESID 94 (L): CB 41.161 41.161 41.871 -0.710 RESID 94 (L): H 8.000 8.000 8.002 -0.002 RESID 95 (L): N 118.720 118.720 118.598 0.122 RESID 95 (L): HA 3.925 3.925 3.851 0.074 RESID 95 (L): C 178.530 178.530 178.367 0.163 RESID 95 (L): CA 57.381 57.381 58.139 -0.758 RESID 95 (L): CB 40.924 40.924 41.792 -0.868 RESID 95 (L): H 7.997 7.997 7.631 0.366 RESID 96 (K): N 117.880 117.880 117.656 0.224 RESID 96 (K): HA 4.256 4.256 4.028 0.228 RESID 96 (K): C 179.147 179.147 179.353 -0.206 RESID 96 (K): CA 59.462 59.462 59.749 -0.287 RESID 96 (K): CB 31.920 31.920 32.149 -0.229 RESID 96 (K): H 7.341 7.341 7.546 -0.205 RESID 97 (Q): N 119.660 119.660 118.303 1.357 RESID 97 (Q): HA 4.194 4.194 4.295 -0.101 RESID 97 (Q): C 179.040 179.040 178.543 0.497 RESID 97 (Q): CA 59.082 59.082 58.041 1.041 RESID 97 (Q): CB 29.047 29.047 28.537 0.510 RESID 97 (Q): H 8.007 8.007 8.289 -0.282 RESID 98 (L): N 122.983 122.983 122.380 0.603 RESID 98 (L): HA 3.851 3.851 4.139 -0.288 RESID 98 (L): C 178.841 178.841 178.527 0.314 RESID 98 (L): CA 58.081 58.081 57.761 0.320 RESID 98 (L): CB 41.896 41.896 41.536 0.360 RESID 98 (L): H 8.425 8.425 8.061 0.364 RESID 99 (Q): N 119.099 119.099 117.989 1.110 RESID 99 (Q): HA 4.640 4.640 4.184 0.456 RESID 99 (Q): C 179.660 179.660 178.837 0.823 RESID 99 (Q): CA 57.816 57.816 58.718 -0.901 RESID 99 (Q): CB 27.417 27.417 28.568 -1.151 RESID 99 (Q): H 8.594 8.594 8.297 0.297 RESID 100 (E): N 120.803 120.803 120.118 0.685 RESID 100 (E): HA 4.111 4.111 4.162 -0.051 RESID 100 (E): C 178.870 178.870 178.750 0.120 RESID 100 (E): CA 59.449 59.449 59.040 0.409 RESID 100 (E): CB 29.380 29.380 29.596 -0.216 RESID 100 (E): H 8.353 8.353 7.836 0.517 RESID 101 (F): N 120.752 120.752 120.186 0.566 RESID 101 (F): HA 4.473 4.473 4.332 0.141 RESID 101 (F): C 177.289 177.289 176.541 0.748 RESID 101 (F): CA 61.117 61.117 60.665 0.452 RESID 101 (F): CB 39.703 39.703 39.512 0.191 RESID 101 (F): H 8.544 8.544 8.234 0.310 RESID 102 (S): N 112.889 112.889 113.596 -0.707 RESID 102 (S): HA 3.821 3.821 4.004 -0.183 RESID 102 (S): C 176.414 176.414 176.380 0.034 RESID 102 (S): CA 61.123 61.123 61.070 0.053 RESID 102 (S): CB 63.193 63.193 63.046 0.147 RESID 102 (S): H 8.314 8.314 8.136 0.178 RESID 103 (E): N 118.066 118.066 120.350 -2.284 RESID 103 (E): HA 4.114 4.114 4.289 -0.175 RESID 103 (E): C 177.375 177.375 177.803 -0.428 RESID 103 (E): CA 57.801 57.801 58.286 -0.485 RESID 103 (E): CB 30.026 30.026 30.092 -0.066 RESID 103 (E): H 7.809 7.809 7.704 0.105 RESID 104 (N): N 117.241 117.241 117.311 -0.070 RESID 104 (N): HA 4.647 4.647 4.770 -0.123 RESID 104 (N): C 175.752 175.752 176.904 -1.152 RESID 104 (N): CA 53.739 53.739 53.278 0.461 RESID 104 (N): CB 38.622 38.622 38.062 0.560 RESID 104 (N): H 7.917 7.917 8.055 -0.138 RESID 105 (K): N 121.903 121.903 120.624 1.279 RESID 105 (K): HA 4.068 4.068 3.589 0.479 RESID 105 (K): C 177.311 177.311 177.716 -0.405 RESID 105 (K): CA 57.374 57.374 58.750 -1.376 RESID 105 (K): CB 32.037 32.037 31.879 0.158 RESID 105 (K): H 8.093 8.093 7.522 0.571 RESID 106 (E): N 119.595 119.595 116.785 2.810 RESID 106 (E): HA 4.269 4.269 4.474 -0.205 RESID 106 (E): C 176.585 176.585 175.581 1.004 RESID 106 (E): CA 56.691 56.691 55.750 0.941 RESID 106 (E): CB 29.700 29.700 29.671 0.030 RESID 106 (E): H 8.200 8.200 8.358 -0.158 RESID 107 (K): N 120.538 120.538 121.529 -0.991 RESID 107 (K): HA 4.267 4.267 4.389 -0.122 RESID 107 (K): C 176.435 176.435 175.651 0.784 RESID 107 (K): CA 56.452 56.452 55.890 0.562 RESID 107 (K): CB 33.110 33.110 32.279 0.831 RESID 107 (K): H 7.838 7.838 7.368 0.470 RESID 108 (E): N 122.869 122.869 124.600 -1.731 RESID 108 (E): HA 4.317 4.317 4.498 -0.181 RESID 108 (E): C 175.403 175.403 176.508 -1.105 RESID 108 (E): CA 56.565 56.565 55.719 0.846 RESID 108 (E): CB 30.057 30.057 30.929 -0.872 RESID 108 (E): H 8.313 8.313 8.400 -0.087 N HA C CA CB H RESID 11 (M): -7.016 0.092 0.076 -0.762 0.821 -0.189 RESID 12 (I): -1.538 0.209 0.051 -1.018 0.391 -0.226 RESID 13 (K): -2.468 0.026 -0.357 -0.366 2.338 -0.310 RESID 14 (R): 2.981 0.268 -0.244 -2.759 0.154 0.517 RESID 15 (T): 2.356 0.079 -0.642 -1.571 2.373 0.349 RESID 16 (N): -2.621 0.003 -0.724 -0.398 -1.203 0.343 RESID 17 (E): 1.077 0.162 -0.924 -1.002 2.660 -0.080 RESID 18 (P): ----- 0.129 0.764 0.277 0.115 ----- RESID 19 (L): 0.165 -0.085 -0.238 0.634 0.426 0.205 RESID 20 (D): -3.296 0.007 1.158 -0.615 -1.298 0.098 RESID 21 (K): 2.693 0.144 -0.347 -1.004 -0.337 -0.157 RESID 22 (K): 3.282 0.001 -0.412 0.167 0.467 0.880 RESID 23 (R): -1.876 -0.208 -0.784 0.896 0.084 0.764 RESID 24 (A): -2.213 -0.100 0.499 0.113 -0.291 -0.330 RESID 25 (R): 1.497 0.050 -1.053 0.013 -0.574 0.295 RESID 26 (L): -1.332 0.005 1.512 -0.148 -0.427 0.262 RESID 27 (I): 5.174 -0.218 -0.891 1.248 0.025 0.878 RESID 28 (Y): 1.090 0.150 0.628 -0.058 -0.408 -0.304 RESID 29 (Q): -1.379 0.117 0.373 -0.155 0.679 1.059 RESID 30 (S): 2.196 -0.156 -4.559 1.057 0.134 -0.204 RESID 31 (R): -6.275 0.188 0.614 -0.902 0.015 -0.300 RESID 32 (K): -0.217 0.110 0.613 -1.631 -1.435 0.005 RESID 33 (R): -3.037 0.118 1.025 -2.979 -5.394 0.543 RESID 34 (G): -1.882 ----- ----- -0.185 ----- 0.185 RESID 35 (I): ----- 0.167 0.288 -1.332 -1.099 -0.105 RESID 36 (L): 3.709 -0.118 -0.030 0.750 0.381 -0.088 RESID 37 (E): 0.097 -0.163 1.038 2.028 0.229 1.533 RESID 38 (T): -2.208 -0.164 -1.085 -0.218 -0.289 -1.215 RESID 39 (D): 0.825 0.164 0.693 -0.387 1.098 0.606 RESID 40 (L): -0.539 -0.056 1.152 0.512 -0.005 0.611 RESID 41 (L): -1.033 0.096 -0.959 -0.013 1.245 0.038 RESID 42 (L): -2.633 0.219 0.136 -0.475 -1.141 0.462 RESID 43 (S): 0.296 -0.265 1.143 0.098 -0.477 0.004 RESID 44 (G): 0.310 ----- 0.108 0.264 ----- -0.035 RESID 45 (F): 3.199 -0.559 0.965 0.529 1.056 0.601 RESID 46 (A): -0.514 -0.109 1.004 -0.004 -0.026 1.189 RESID 47 (A): -1.682 -0.193 -0.070 0.335 -0.351 -0.228 RESID 48 (K): -2.187 0.024 -0.484 -0.610 0.530 -0.495 RESID 49 (Y): -4.840 0.226 0.022 -1.083 2.078 -0.042 RESID 50 (L): 1.405 -0.009 1.754 2.193 -0.312 0.025 RESID 51 (K): -3.244 -0.196 -1.208 0.410 -0.763 0.379 RESID 52 (K): -1.040 0.086 0.167 -0.811 -0.258 -0.430 RESID 53 (M): -0.196 0.215 0.485 1.004 0.488 -0.361 RESID 54 (N): -2.810 -0.086 -0.851 -1.769 -0.780 0.284 RESID 55 (E): -5.242 -0.100 0.019 0.622 0.196 -0.033 RESID 56 (E): 1.309 0.038 0.806 0.555 0.017 -0.293 RESID 57 (E): 2.620 0.043 0.210 0.371 0.009 0.066 RESID 58 (L): -0.077 -0.073 -0.214 -0.633 -0.187 0.336 RESID 59 (E): 0.496 0.211 0.483 -0.408 -0.047 -0.028 RESID 60 (E): 0.574 0.051 -0.252 0.776 0.311 0.122 RESID 61 (Y): 1.729 -0.184 -1.258 1.154 -0.541 0.251 RESID 62 (D): -0.676 0.043 -0.104 -1.011 0.932 0.271 RESID 63 (S): -4.352 0.098 2.415 0.158 -0.353 -0.104 RESID 64 (L): 6.071 -0.158 -0.918 0.638 -1.799 1.012 RESID 65 (L): -3.977 -0.141 -0.286 -0.752 -0.571 -0.117 RESID 66 (N): 1.633 -0.017 0.982 -0.040 0.303 -0.205 RESID 67 (E): 0.833 -0.014 -0.006 -0.137 -2.652 0.462 RESID 68 (L): -2.398 -0.207 1.237 -0.154 -2.231 1.010 RESID 69 (D): -4.548 0.105 1.901 1.398 1.187 -0.129 RESID 70 (W): -2.037 0.064 -1.400 0.069 -0.773 1.081 RESID 71 (D): -1.998 -0.049 -2.541 0.239 -1.175 -1.367 RESID 72 (I): -4.171 -0.412 -0.829 1.247 0.655 0.025 RESID 73 (Y): -4.266 -0.214 1.696 0.345 -0.425 -0.374 RESID 74 (Y): 2.753 -0.070 0.177 0.034 -1.887 1.115 RESID 75 (W): 1.209 0.605 2.021 -1.415 0.298 1.161 RESID 76 (A): 0.797 -0.149 -2.011 0.722 0.534 1.231 RESID 77 (T): -4.354 0.197 -1.029 -1.514 1.174 -0.195 RESID 78 (K): 0.183 -0.451 -0.582 -0.085 -1.126 0.196 RESID 79 (N): 3.785 0.397 -0.058 -5.514 -2.413 1.311 RESID 80 (F): 9.198 0.362 -0.052 -3.268 1.859 -0.139 RESID 81 (K): -0.801 -0.189 -0.376 0.240 -0.206 -0.174 RESID 82 (T): -0.936 -0.089 -0.416 0.389 -0.665 -0.286 RESID 83 (S): -2.707 -0.070 -2.171 -1.439 -0.268 -0.388 RESID 84 (P): ----- -0.239 0.196 -0.202 -0.466 ----- RESID 85 (L): 3.114 -0.779 -0.108 0.171 0.644 -0.227 RESID 86 (P): ----- -0.177 0.491 0.180 -0.171 ----- RESID 87 (D): 2.484 -0.028 0.637 0.304 -0.447 0.089 RESID 88 (K): -1.809 -0.055 -0.492 -0.090 0.357 -0.033 RESID 89 (W): -1.788 0.263 -1.960 -1.367 1.902 -0.124 RESID 90 (A): -0.788 -0.037 0.246 -0.205 -0.124 -0.146 RESID 91 (N): 2.332 0.090 -0.295 0.657 0.195 0.326 RESID 92 (S): -3.143 0.112 1.509 -0.112 0.591 -0.411 RESID 93 (K): 5.913 -0.019 0.159 -0.032 -0.327 0.669 RESID 94 (L): 1.719 0.197 0.377 -0.895 -0.710 -0.002 RESID 95 (L): 0.122 0.074 0.163 -0.758 -0.868 0.366 RESID 96 (K): 0.224 0.228 -0.206 -0.287 -0.229 -0.205 RESID 97 (Q): 1.357 -0.101 0.497 1.041 0.510 -0.282 RESID 98 (L): 0.603 -0.288 0.314 0.320 0.360 0.364 RESID 99 (Q): 1.110 0.456 0.823 -0.901 -1.151 0.297 RESID 100 (E): 0.685 -0.051 0.120 0.409 -0.216 0.517 RESID 101 (F): 0.566 0.141 0.748 0.452 0.191 0.310 RESID 102 (S): -0.707 -0.183 0.034 0.053 0.147 0.178 RESID 103 (E): -2.284 -0.175 -0.428 -0.485 -0.066 0.105 RESID 104 (N): -0.070 -0.123 -1.152 0.461 0.560 -0.138 RESID 105 (K): 1.279 0.479 -0.405 -1.376 0.158 0.571 RESID 106 (E): 2.810 -0.205 1.004 0.941 0.030 -0.158 RESID 107 (K): -0.991 -0.122 0.784 0.562 0.831 0.470 RESID 108 (E): -1.731 -0.181 -1.105 0.846 -0.872 -0.087 DATA CS_STAT_INFO N RMS: 2.769 ppm Count: 94 Average Difference: 0.256 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 101 Average Difference: 0.002 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 98 Average Difference: -0.004 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 99 Average Difference: 0.174 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 97 Average Difference: 0.083 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 95 Average Difference: -0.161 +/- 0.507 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.713 -0.071 RESID 10 (H): C 174.891 174.891 174.342 0.549 RESID 10 (H): CA 56.030 56.030 55.103 0.926 RESID 10 (H): CB 30.113 30.113 31.960 -1.847 RESID 11 (M): N 121.211 121.211 122.629 -1.418 RESID 11 (M): HA 4.417 4.417 4.706 -0.289 RESID 11 (M): C 175.709 175.709 176.355 -0.646 RESID 11 (M): CA 55.405 55.405 54.786 0.619 RESID 11 (M): CB 32.776 32.776 31.529 1.247 RESID 11 (M): H 8.179 8.179 8.712 -0.533 RESID 12 (I): N 122.511 122.511 126.865 -4.354 RESID 12 (I): HA 4.123 4.123 4.305 -0.182 RESID 12 (I): C 175.809 175.809 175.509 0.300 RESID 12 (I): CA 60.802 60.802 60.902 -0.100 RESID 12 (I): CB 38.531 38.531 37.795 0.736 RESID 12 (I): H 8.088 8.088 8.684 -0.596 RESID 13 (K): N 126.072 126.072 129.214 -3.142 RESID 13 (K): HA 4.328 4.328 4.376 -0.048 RESID 13 (K): C 176.108 176.108 175.956 0.152 RESID 13 (K): CA 56.053 56.053 56.392 -0.339 RESID 13 (K): CB 32.915 32.915 32.513 0.402 RESID 13 (K): H 8.381 8.381 8.522 -0.141 RESID 14 (R): N 123.714 123.714 124.933 -1.219 RESID 14 (R): HA 4.444 4.444 4.575 -0.131 RESID 14 (R): C 176.428 176.428 175.417 1.011 RESID 14 (R): CA 55.742 55.742 55.497 0.245 RESID 14 (R): CB 30.781 30.781 32.649 -1.868 RESID 14 (R): H 8.484 8.484 8.310 0.174 RESID 15 (T): N 115.338 115.338 115.096 0.242 RESID 15 (T): HA 4.367 4.367 4.354 0.013 RESID 15 (T): C 174.172 174.172 175.125 -0.953 RESID 15 (T): CA 61.501 61.501 61.973 -0.472 RESID 15 (T): CB 69.868 69.868 69.248 0.620 RESID 15 (T): H 8.279 8.279 8.453 -0.174 RESID 16 (N): N 120.727 120.727 126.034 -5.307 RESID 16 (N): HA 4.678 4.678 4.718 -0.040 RESID 16 (N): C 174.482 174.482 173.959 0.523 RESID 16 (N): CA 53.072 53.072 53.538 -0.466 RESID 16 (N): CB 38.381 38.381 37.918 0.463 RESID 16 (N): H 8.612 8.612 8.765 -0.153 RESID 17 (E): N 123.790 123.790 123.215 0.575 RESID 17 (E): HA 4.601 4.601 4.671 -0.070 RESID 17 (E): C 173.823 173.823 174.247 -0.424 RESID 17 (E): CA 53.965 53.965 53.690 0.275 RESID 17 (E): CB 31.763 31.763 30.676 1.087 RESID 17 (E): H 8.113 8.113 7.776 0.337 RESID 18 (P): HA 4.515 4.515 4.504 0.011 RESID 18 (P): C 177.709 177.709 177.609 0.100 RESID 18 (P): CA 62.765 62.765 62.147 0.618 RESID 18 (P): CB 32.481 32.481 32.477 0.004 RESID 19 (L): N 123.760 123.760 122.332 1.428 RESID 19 (L): HA 4.006 4.006 4.111 -0.105 RESID 19 (L): C 178.307 178.307 179.271 -0.964 RESID 19 (L): CA 58.463 58.463 57.554 0.909 RESID 19 (L): CB 41.798 41.798 41.255 0.543 RESID 19 (L): H 8.720 8.720 8.478 0.242 RESID 20 (D): N 115.650 115.650 119.346 -3.696 RESID 20 (D): HA 4.361 4.361 4.357 0.004 RESID 20 (D): C 179.531 179.531 178.522 1.009 RESID 20 (D): CA 57.087 57.087 57.572 -0.485 RESID 20 (D): CB 39.321 39.321 40.731 -1.410 RESID 20 (D): H 8.829 8.829 8.755 0.074 RESID 21 (K): N 121.462 121.462 118.658 2.804 RESID 21 (K): HA 4.132 4.132 4.092 0.040 RESID 21 (K): C 178.421 178.421 178.696 -0.275 RESID 21 (K): CA 58.283 58.283 58.956 -0.673 RESID 21 (K): CB 31.980 31.980 32.521 -0.541 RESID 21 (K): H 7.352 7.352 7.436 -0.084 RESID 22 (K): N 123.296 123.296 119.747 3.549 RESID 22 (K): HA 3.990 3.990 4.044 -0.054 RESID 22 (K): C 178.179 178.179 178.769 -0.590 RESID 22 (K): CA 59.854 59.854 59.579 0.275 RESID 22 (K): CB 32.787 32.787 32.461 0.327 RESID 22 (K): H 8.407 8.407 8.091 0.316 RESID 23 (R): N 116.950 116.950 118.128 -1.178 RESID 23 (R): HA 3.734 3.734 3.946 -0.212 RESID 23 (R): C 177.460 177.460 178.274 -0.814 RESID 23 (R): CA 60.505 60.505 59.789 0.716 RESID 23 (R): CB 30.267 30.267 29.997 0.270 RESID 23 (R): H 8.594 8.594 8.150 0.444 RESID 24 (A): N 118.391 118.391 120.923 -2.532 RESID 24 (A): HA 4.044 4.044 4.112 -0.068 RESID 24 (A): C 180.514 180.514 179.679 0.835 RESID 24 (A): CA 55.069 55.069 54.925 0.144 RESID 24 (A): CB 17.934 17.934 18.206 -0.272 RESID 24 (A): H 7.505 7.505 7.712 -0.207 RESID 25 (R): N 120.413 120.413 119.289 1.124 RESID 25 (R): HA 4.207 4.207 4.139 0.068 RESID 25 (R): C 178.058 178.058 178.797 -0.739 RESID 25 (R): CA 59.393 59.393 59.252 0.141 RESID 25 (R): CB 29.612 29.612 30.330 -0.718 RESID 25 (R): H 8.291 8.291 7.856 0.435 RESID 26 (L): N 119.205 119.205 119.797 -0.592 RESID 26 (L): HA 4.145 4.145 4.171 -0.026 RESID 26 (L): C 180.642 180.642 179.361 1.281 RESID 26 (L): CA 57.775 57.775 57.941 -0.166 RESID 26 (L): CB 41.700 41.700 42.249 -0.549 RESID 26 (L): H 8.305 8.305 8.124 0.181 RESID 27 (I): N 123.643 123.643 118.908 4.735 RESID 27 (I): HA 3.601 3.601 3.842 -0.241 RESID 27 (I): C 177.716 177.716 178.785 -1.069 RESID 27 (I): CA 66.152 66.152 65.307 0.845 RESID 27 (I): CB 37.841 37.841 37.861 -0.020 RESID 27 (I): H 8.488 8.488 8.213 0.275 RESID 28 (Y): N 121.443 121.443 120.634 0.809 RESID 28 (Y): HA 4.215 4.215 4.137 0.078 RESID 28 (Y): C 178.656 178.656 177.322 1.334 RESID 28 (Y): CA 61.443 61.443 61.682 -0.239 RESID 28 (Y): CB 37.834 37.834 38.651 -0.817 RESID 28 (Y): H 7.832 7.832 7.704 0.128 RESID 29 (Q): N 115.999 115.999 117.687 -1.688 RESID 29 (Q): HA 3.861 3.861 3.766 0.095 RESID 29 (Q): C 178.537 178.537 178.147 0.390 RESID 29 (Q): CA 58.197 58.197 58.048 0.149 RESID 29 (Q): CB 29.288 29.288 28.742 0.545 RESID 29 (Q): H 8.965 8.965 8.329 0.636 RESID 30 (S): N 115.599 115.599 114.839 0.760 RESID 30 (S): HA 4.100 4.100 4.206 -0.106 RESID 30 (S): C 171.004 171.004 176.297 -5.293 RESID 30 (S): CA 61.818 61.818 61.004 0.814 RESID 30 (S): CB 63.196 63.196 63.421 -0.225 RESID 30 (S): H 7.643 7.643 8.279 -0.636 RESID 31 (R): N 114.000 114.000 122.018 -8.018 RESID 31 (R): HA 4.626 4.626 4.226 0.400 RESID 31 (R): C 176.556 176.556 176.011 0.545 RESID 31 (R): CA 55.010 55.010 57.175 -2.165 RESID 31 (R): CB 30.659 30.659 30.629 0.030 RESID 31 (R): H 6.987 6.987 7.412 -0.425 RESID 32 (K): N 120.507 120.507 121.269 -0.762 RESID 32 (K): HA 4.505 4.505 4.122 0.383 RESID 32 (K): C 176.577 176.577 175.398 1.179 RESID 32 (K): CA 54.191 54.191 57.009 -2.818 RESID 32 (K): CB 31.070 31.070 32.027 -0.957 RESID 32 (K): H 7.245 7.245 7.526 -0.281 RESID 33 (R): N 119.630 119.630 123.166 -3.536 RESID 33 (R): HA 4.476 4.476 4.393 0.083 RESID 33 (R): C 177.289 177.289 175.955 1.334 RESID 33 (R): CA 52.389 52.389 55.302 -2.913 RESID 33 (R): CB 27.343 27.343 32.289 -4.946 RESID 33 (R): H 8.831 8.831 8.024 0.807 RESID 34 (G): N 107.776 107.776 109.811 -2.035 RESID 34 (G): CA 45.913 45.913 45.161 0.752 RESID 34 (G): H 8.652 8.652 8.481 0.171 RESID 35 (I): HA 4.346 4.346 4.039 0.307 RESID 35 (I): C 175.624 175.624 176.622 -0.998 RESID 35 (I): CA 58.004 58.004 60.341 -2.337 RESID 35 (I): CB 38.883 38.883 38.931 -0.048 RESID 35 (I): H 6.841 6.841 7.388 -0.547 RESID 36 (L): N 128.200 128.200 123.381 4.819 RESID 36 (L): HA 3.940 3.940 4.068 -0.128 RESID 36 (L): C 177.994 177.994 178.660 -0.666 RESID 36 (L): CA 58.018 58.018 57.325 0.694 RESID 36 (L): CB 41.883 41.883 40.064 1.819 RESID 36 (L): H 8.518 8.518 8.464 0.054 RESID 37 (E): N 118.515 118.515 118.517 -0.002 RESID 37 (E): HA 3.540 3.540 3.982 -0.442 RESID 37 (E): C 179.332 179.332 178.810 0.522 RESID 37 (E): CA 61.507 61.507 59.764 1.743 RESID 37 (E): CB 27.735 27.735 28.639 -0.904 RESID 37 (E): H 9.964 9.964 8.235 1.729 RESID 38 (T): N 111.283 111.283 113.398 -2.115 RESID 38 (T): HA 3.867 3.867 4.071 -0.204 RESID 38 (T): C 175.061 175.061 175.897 -0.836 RESID 38 (T): CA 65.735 65.735 65.968 -0.232 RESID 38 (T): CB 67.623 67.623 68.120 -0.496 RESID 38 (T): H 6.425 6.425 7.800 -1.375 RESID 39 (D): N 124.325 124.325 123.565 0.760 RESID 39 (D): HA 4.513 4.513 4.305 0.208 RESID 39 (D): C 179.225 179.225 178.481 0.744 RESID 39 (D): CA 57.098 57.098 57.767 -0.669 RESID 39 (D): CB 41.883 41.883 40.845 1.038 RESID 39 (D): H 7.997 7.997 7.635 0.362 RESID 40 (L): N 118.757 118.757 119.353 -0.596 RESID 40 (L): HA 4.011 4.011 4.086 -0.075 RESID 40 (L): C 180.528 180.528 179.520 1.008 RESID 40 (L): CA 58.092 58.092 57.234 0.857 RESID 40 (L): CB 41.798 41.798 41.874 -0.076 RESID 40 (L): H 8.623 8.623 7.747 0.876 RESID 41 (L): N 119.923 119.923 121.074 -1.151 RESID 41 (L): HA 4.393 4.393 4.266 0.127 RESID 41 (L): C 177.631 177.631 178.616 -0.985 RESID 41 (L): CA 58.357 58.357 58.383 -0.026 RESID 41 (L): CB 43.339 43.339 41.872 1.467 RESID 41 (L): H 7.382 7.382 7.504 -0.122 RESID 42 (L): N 115.623 115.623 117.207 -1.584 RESID 42 (L): HA 4.273 4.273 3.995 0.278 RESID 42 (L): C 179.489 179.489 179.263 0.226 RESID 42 (L): CA 57.569 57.569 57.632 -0.063 RESID 42 (L): CB 40.484 40.484 41.349 -0.865 RESID 42 (L): H 8.963 8.963 8.191 0.772 RESID 43 (S): N 115.349 115.349 115.689 -0.340 RESID 43 (S): HA 4.039 4.039 4.238 -0.199 RESID 43 (S): C 178.200 178.200 177.065 1.135 RESID 43 (S): CA 62.665 62.665 61.701 0.964 RESID 43 (S): CB 62.476 62.476 62.959 -0.482 RESID 43 (S): H 8.535 8.535 8.376 0.159 RESID 44 (G): N 110.034 110.034 109.015 1.019 RESID 44 (G): C 175.624 175.624 175.881 -0.257 RESID 44 (G): CA 47.144 47.144 47.009 0.135 RESID 44 (G): H 7.812 7.812 8.099 -0.287 RESID 45 (F): N 125.487 125.487 122.364 3.123 RESID 45 (F): HA 2.938 2.938 3.089 -0.151 RESID 45 (F): C 177.482 177.482 176.307 1.175 RESID 45 (F): CA 61.245 61.245 60.380 0.864 RESID 45 (F): CB 39.919 39.919 38.433 1.486 RESID 45 (F): H 8.542 8.542 7.755 0.787 RESID 46 (A): N 121.034 121.034 121.650 -0.616 RESID 46 (A): HA 3.732 3.732 3.648 0.084 RESID 46 (A): C 179.916 179.916 178.995 0.921 RESID 46 (A): CA 54.708 54.708 54.807 -0.099 RESID 46 (A): CB 18.097 18.097 18.127 -0.030 RESID 46 (A): H 9.262 9.262 7.947 1.315 RESID 47 (A): N 117.642 117.642 120.093 -2.451 RESID 47 (A): HA 3.971 3.971 4.064 -0.093 RESID 47 (A): C 178.250 178.250 178.811 -0.561 RESID 47 (A): CA 54.383 54.383 54.461 -0.077 RESID 47 (A): CB 18.201 18.201 18.503 -0.302 RESID 47 (A): H 7.481 7.481 7.832 -0.351 RESID 48 (K): N 115.388 115.388 117.736 -2.348 RESID 48 (K): HA 4.100 4.100 4.142 -0.042 RESID 48 (K): C 177.845 177.845 178.368 -0.523 RESID 48 (K): CA 57.760 57.760 58.595 -0.835 RESID 48 (K): CB 33.786 33.786 33.452 0.334 RESID 48 (K): H 7.056 7.056 7.534 -0.478 RESID 49 (Y): N 112.714 112.714 117.873 -5.159 RESID 49 (Y): HA 4.296 4.296 4.067 0.229 RESID 49 (Y): C 178.272 178.272 178.492 -0.220 RESID 49 (Y): CA 60.123 60.123 61.307 -1.184 RESID 49 (Y): CB 40.260 40.260 38.054 2.206 RESID 49 (Y): H 7.941 7.941 8.029 -0.088 RESID 50 (L): N 120.890 120.890 119.556 1.334 RESID 50 (L): HA 3.975 3.975 3.777 0.198 RESID 50 (L): C 180.108 180.108 178.000 2.108 RESID 50 (L): CA 59.709 59.709 57.518 2.191 RESID 50 (L): CB 40.837 40.837 41.093 -0.256 RESID 50 (L): H 7.945 7.945 7.710 0.235 RESID 51 (K): N 115.335 115.335 118.899 -3.564 RESID 51 (K): HA 3.858 3.858 3.966 -0.108 RESID 51 (K): C 176.051 176.051 177.851 -1.800 RESID 51 (K): CA 58.805 58.805 58.805 0.000 RESID 51 (K): CB 31.507 31.507 32.274 -0.767 RESID 51 (K): H 8.463 8.463 7.991 0.472 RESID 52 (K): N 115.175 115.175 114.717 0.458 RESID 52 (K): HA 4.410 4.410 4.356 0.054 RESID 52 (K): C 176.777 176.777 176.287 0.490 RESID 52 (K): CA 55.085 55.085 55.627 -0.542 RESID 52 (K): CB 33.116 33.116 33.571 -0.455 RESID 52 (K): H 7.232 7.232 7.561 -0.329 RESID 53 (M): N 120.127 120.127 122.089 -1.962 RESID 53 (M): HA 4.485 4.485 4.305 0.180 RESID 53 (M): C 176.179 176.179 175.091 1.088 RESID 53 (M): CA 57.091 57.091 56.100 0.991 RESID 53 (M): CB 34.125 34.125 33.917 0.208 RESID 53 (M): H 7.175 7.175 7.553 -0.378 RESID 54 (N): N 120.819 120.819 126.104 -5.285 RESID 54 (N): HA 4.765 4.765 4.596 0.169 RESID 54 (N): C 175.154 175.154 175.816 -0.662 RESID 54 (N): CA 50.941 50.941 54.404 -3.463 RESID 54 (N): CB 38.535 38.535 39.252 -0.717 RESID 54 (N): H 9.045 9.045 8.707 0.338 RESID 55 (E): N 116.971 116.971 121.206 -4.235 RESID 55 (E): HA 3.824 3.824 3.921 -0.097 RESID 55 (E): C 178.122 178.122 178.191 -0.069 RESID 55 (E): CA 61.252 61.252 60.490 0.762 RESID 55 (E): CB 29.669 29.669 29.268 0.401 RESID 55 (E): H 8.891 8.891 8.966 -0.075 RESID 56 (E): N 119.652 119.652 117.683 1.969 RESID 56 (E): HA 4.137 4.137 4.316 -0.179 RESID 56 (E): C 179.937 179.937 179.360 0.577 RESID 56 (E): CA 59.816 59.816 59.360 0.456 RESID 56 (E): CB 29.082 29.082 29.023 0.060 RESID 56 (E): H 8.366 8.366 8.771 -0.405 RESID 57 (E): N 122.119 122.119 119.949 2.170 RESID 57 (E): HA 4.265 4.265 4.206 0.059 RESID 57 (E): C 179.332 179.332 179.378 -0.046 RESID 57 (E): CA 59.159 59.159 58.760 0.399 RESID 57 (E): CB 29.300 29.300 29.393 -0.093 RESID 57 (E): H 8.491 8.491 7.757 0.734 RESID 58 (L): N 119.424 119.424 119.024 0.400 RESID 58 (L): HA 4.136 4.136 4.171 -0.035 RESID 58 (L): C 179.218 179.218 179.318 -0.100 RESID 58 (L): CA 57.685 57.685 58.024 -0.339 RESID 58 (L): CB 41.850 41.850 41.875 -0.025 RESID 58 (L): H 8.693 8.693 8.225 0.468 RESID 59 (E): N 118.813 118.813 117.936 0.877 RESID 59 (E): HA 4.300 4.300 4.094 0.206 RESID 59 (E): C 179.361 179.361 179.067 0.294 RESID 59 (E): CA 59.039 59.039 59.123 -0.084 RESID 59 (E): CB 29.105 29.105 29.181 -0.076 RESID 59 (E): H 8.009 8.009 7.873 0.136 RESID 60 (E): N 121.472 121.472 120.997 0.475 RESID 60 (E): HA 4.256 4.256 4.168 0.088 RESID 60 (E): C 178.451 178.451 178.503 -0.052 RESID 60 (E): CA 59.649 59.649 58.920 0.729 RESID 60 (E): CB 29.764 29.764 29.929 -0.165 RESID 60 (E): H 7.867 7.867 7.587 0.280 RESID 61 (Y): N 121.955 121.955 120.219 1.736 RESID 61 (Y): HA 4.134 4.134 4.236 -0.102 RESID 61 (Y): C 176.278 176.278 177.614 -1.336 RESID 61 (Y): CA 62.171 62.171 60.968 1.203 RESID 61 (Y): CB 38.190 38.190 38.613 -0.423 RESID 61 (Y): H 8.675 8.675 8.212 0.463 RESID 62 (D): N 118.314 118.314 117.939 0.375 RESID 62 (D): HA 4.263 4.263 4.224 0.039 RESID 62 (D): C 178.464 178.464 178.706 -0.242 RESID 62 (D): CA 56.745 56.745 57.290 -0.545 RESID 62 (D): CB 41.545 41.545 40.744 0.801 RESID 62 (D): H 8.481 8.481 8.110 0.371 RESID 63 (S): N 111.380 111.380 114.593 -3.213 RESID 63 (S): HA 4.361 4.361 4.269 0.092 RESID 63 (S): C 178.763 178.763 176.833 1.930 RESID 63 (S): CA 61.824 61.824 61.601 0.223 RESID 63 (S): CB 62.830 62.830 63.225 -0.395 RESID 63 (S): H 7.779 7.779 7.740 0.039 RESID 64 (L): N 127.444 127.444 122.574 4.870 RESID 64 (L): HA 4.056 4.056 4.366 -0.310 RESID 64 (L): C 177.688 177.688 177.895 -0.207 RESID 64 (L): CA 58.051 58.051 57.444 0.606 RESID 64 (L): CB 40.175 40.175 41.951 -1.776 RESID 64 (L): H 8.616 8.616 7.493 1.123 RESID 65 (L): N 114.503 114.503 116.541 -2.038 RESID 65 (L): HA 3.768 3.768 3.972 -0.204 RESID 65 (L): C 178.506 178.506 177.613 0.893 RESID 65 (L): CA 56.365 56.365 56.487 -0.122 RESID 65 (L): CB 40.463 40.463 40.786 -0.323 RESID 65 (L): H 7.700 7.700 7.226 0.474 RESID 66 (N): N 116.208 116.208 116.326 -0.118 RESID 66 (N): HA 4.739 4.739 4.757 -0.018 RESID 66 (N): C 176.008 176.008 175.164 0.844 RESID 66 (N): CA 53.886 53.886 53.481 0.405 RESID 66 (N): CB 39.259 39.259 39.208 0.051 RESID 66 (N): H 7.533 7.533 7.736 -0.203 RESID 67 (E): N 120.300 120.300 120.050 0.250 RESID 67 (E): HA 4.489 4.489 4.648 -0.159 RESID 67 (E): C 175.410 175.410 174.759 0.651 RESID 67 (E): CA 54.966 54.966 55.230 -0.264 RESID 67 (E): CB 28.420 28.420 31.405 -2.985 RESID 67 (E): H 7.948 7.948 7.583 0.365 RESID 68 (L): N 120.037 120.037 121.465 -1.428 RESID 68 (L): HA 4.130 4.130 4.321 -0.191 RESID 68 (L): C 178.720 178.720 178.029 0.691 RESID 68 (L): CA 54.706 54.706 54.680 0.026 RESID 68 (L): CB 41.508 41.508 42.411 -0.903 RESID 68 (L): H 9.451 9.451 8.705 0.746 RESID 69 (D): N 120.774 120.774 124.570 -3.796 RESID 69 (D): HA 4.177 4.177 4.098 0.079 RESID 69 (D): C 179.446 179.446 177.881 1.565 RESID 69 (D): CA 58.637 58.637 57.338 1.299 RESID 69 (D): CB 40.854 40.854 39.998 0.855 RESID 69 (D): H 8.445 8.445 8.694 -0.249 RESID 70 (W): N 117.865 117.865 120.193 -2.328 RESID 70 (W): HA 4.118 4.118 3.982 0.136 RESID 70 (W): C 176.983 176.983 178.138 -1.155 RESID 70 (W): CA 60.103 60.103 59.633 0.471 RESID 70 (W): CB 28.391 28.391 29.109 -0.718 RESID 70 (W): H 8.809 8.809 7.921 0.888 RESID 71 (D): N 116.993 116.993 119.082 -2.089 RESID 71 (D): HA 3.862 3.862 3.972 -0.110 RESID 71 (D): C 175.218 175.218 177.876 -2.658 RESID 71 (D): CA 57.453 57.453 56.206 1.246 RESID 71 (D): CB 38.723 38.723 39.570 -0.847 RESID 71 (D): H 6.134 6.134 7.394 -1.260 RESID 72 (I): N 115.361 115.361 119.920 -4.559 RESID 72 (I): HA 2.872 2.872 3.404 -0.532 RESID 72 (I): C 177.097 177.097 177.684 -0.587 RESID 72 (I): CA 66.119 66.119 64.949 1.170 RESID 72 (I): CB 38.279 38.279 37.650 0.629 RESID 72 (I): H 7.302 7.302 7.564 -0.262 RESID 73 (Y): N 116.121 116.121 120.762 -4.641 RESID 73 (Y): HA 3.741 3.741 3.895 -0.154 RESID 73 (Y): C 178.827 178.827 176.879 1.948 RESID 73 (Y): CA 62.150 62.150 62.207 -0.057 RESID 73 (Y): CB 38.172 38.172 38.363 -0.191 RESID 73 (Y): H 7.327 7.327 7.798 -0.471 RESID 74 (Y): N 121.029 121.029 116.394 4.635 RESID 74 (Y): HA 4.276 4.276 4.322 -0.046 RESID 74 (Y): C 178.165 178.165 177.651 0.514 RESID 74 (Y): CA 59.277 59.277 58.335 0.942 RESID 74 (Y): CB 35.784 35.784 37.373 -1.589 RESID 74 (Y): H 8.922 8.922 7.654 1.268 RESID 75 (W): N 121.118 121.118 118.895 2.223 RESID 75 (W): HA 4.755 4.755 4.131 0.624 RESID 75 (W): C 180.599 180.599 177.348 3.251 RESID 75 (W): CA 57.770 57.770 57.711 0.059 RESID 75 (W): CB 28.411 28.411 28.225 0.186 RESID 75 (W): H 9.201 9.201 7.396 1.805 RESID 76 (A): N 122.129 122.129 121.299 0.830 RESID 76 (A): HA 3.956 3.956 4.255 -0.299 RESID 76 (A): C 177.546 177.546 177.977 -0.431 RESID 76 (A): CA 55.200 55.200 53.503 1.697 RESID 76 (A): CB 19.225 19.225 19.337 -0.112 RESID 76 (A): H 8.761 8.761 7.530 1.231 RESID 77 (T): N 102.584 102.584 111.223 -8.639 RESID 77 (T): HA 4.192 4.192 4.209 -0.017 RESID 77 (T): C 173.425 173.425 175.420 -1.995 RESID 77 (T): CA 60.767 60.767 60.495 0.272 RESID 77 (T): CB 69.573 69.573 69.786 -0.213 RESID 77 (T): H 7.411 7.411 7.677 -0.266 RESID 78 (K): N 116.069 116.069 122.319 -6.250 RESID 78 (K): HA 2.830 2.830 4.437 -1.607 RESID 78 (K): C 174.514 174.514 175.832 -1.318 RESID 78 (K): CA 57.242 57.242 55.601 1.641 RESID 78 (K): CB 28.333 28.333 31.143 -2.810 RESID 78 (K): H 7.420 7.420 8.612 -1.192 RESID 79 (N): N 120.318 120.318 118.591 1.727 RESID 79 (N): HA 4.797 4.797 4.859 -0.062 RESID 79 (N): C 175.581 175.581 175.145 0.436 RESID 79 (N): CA 50.595 50.595 52.458 -1.863 RESID 79 (N): CB 36.999 36.999 38.584 -1.585 RESID 79 (N): H 8.828 8.828 7.547 1.281 RESID 80 (F): N 120.545 120.545 119.713 0.832 RESID 80 (F): HA 4.869 4.869 4.573 0.296 RESID 80 (F): C 177.311 177.311 177.290 0.021 RESID 80 (F): CA 56.745 56.745 60.389 -3.643 RESID 80 (F): CB 38.211 38.211 38.667 -0.456 RESID 80 (F): H 7.581 7.581 7.717 -0.136 RESID 81 (K): N 118.568 118.568 117.856 0.712 RESID 81 (K): HA 4.061 4.061 4.048 0.013 RESID 81 (K): C 177.845 177.845 177.544 0.301 RESID 81 (K): CA 58.508 58.508 58.880 -0.372 RESID 81 (K): CB 32.091 32.091 31.871 0.220 RESID 81 (K): H 7.999 7.999 8.213 -0.214 RESID 82 (T): N 111.828 111.828 114.632 -2.804 RESID 82 (T): HA 4.098 4.098 4.193 -0.095 RESID 82 (T): C 174.556 174.556 175.326 -0.770 RESID 82 (T): CA 63.796 63.796 63.941 -0.145 RESID 82 (T): CB 68.509 68.509 69.359 -0.850 RESID 82 (T): H 7.419 7.419 7.396 0.023 RESID 83 (S): N 115.546 115.546 119.029 -3.483 RESID 83 (S): HA 5.000 5.000 5.067 -0.067 RESID 83 (S): C 170.371 170.371 172.765 -2.394 RESID 83 (S): CA 54.673 54.673 56.590 -1.917 RESID 83 (S): CB 63.763 63.763 63.861 -0.098 RESID 83 (S): H 7.312 7.312 7.613 -0.301 RESID 84 (P): HA 4.555 4.555 4.751 -0.196 RESID 84 (P): C 176.855 176.855 176.949 -0.094 RESID 84 (P): CA 62.540 62.540 62.716 -0.176 RESID 84 (P): CB 32.083 32.083 32.499 -0.416 RESID 85 (L): N 125.147 125.147 124.600 0.547 RESID 85 (L): HA 3.813 3.813 4.292 -0.479 RESID 85 (L): C 175.168 175.168 175.289 -0.121 RESID 85 (L): CA 52.337 52.337 52.414 -0.077 RESID 85 (L): CB 42.360 42.360 41.396 0.964 RESID 85 (L): H 8.171 8.171 8.491 -0.320 RESID 86 (P): HA 4.508 4.508 4.644 -0.136 RESID 86 (P): C 177.111 177.111 176.626 0.485 RESID 86 (P): CA 62.261 62.261 61.989 0.272 RESID 86 (P): CB 32.775 32.775 32.887 -0.112 RESID 87 (D): N 123.224 123.224 120.344 2.880 RESID 87 (D): HA 4.155 4.155 4.186 -0.031 RESID 87 (D): C 178.392 178.392 177.972 0.420 RESID 87 (D): CA 57.499 57.499 57.803 -0.304 RESID 87 (D): CB 40.120 40.120 40.639 -0.519 RESID 87 (D): H 8.649 8.649 8.583 0.066 RESID 88 (K): N 115.960 115.960 117.683 -1.723 RESID 88 (K): HA 3.831 3.831 3.822 0.009 RESID 88 (K): C 176.585 176.585 177.488 -0.903 RESID 88 (K): CA 58.259 58.259 58.166 0.093 RESID 88 (K): CB 31.734 31.734 31.498 0.236 RESID 88 (K): H 8.344 8.344 8.313 0.031 RESID 89 (W): N 116.821 116.821 118.251 -1.430 RESID 89 (W): HA 4.814 4.814 4.820 -0.006 RESID 89 (W): C 176.329 176.329 178.490 -2.161 RESID 89 (W): CA 56.147 56.147 56.338 -0.191 RESID 89 (W): CB 31.502 31.502 30.264 1.238 RESID 89 (W): H 7.145 7.145 7.330 -0.185 RESID 90 (A): N 122.680 122.680 124.459 -1.779 RESID 90 (A): HA 3.866 3.866 4.040 -0.174 RESID 90 (A): C 177.965 177.965 177.710 0.255 RESID 90 (A): CA 54.711 54.711 54.624 0.087 RESID 90 (A): CB 18.379 18.379 18.512 -0.133 RESID 90 (A): H 7.456 7.456 7.516 -0.060 RESID 91 (N): N 114.054 114.054 113.588 0.466 RESID 91 (N): HA 4.815 4.815 4.936 -0.121 RESID 91 (N): C 174.727 174.727 174.602 0.125 RESID 91 (N): CA 52.389 52.389 52.624 -0.235 RESID 91 (N): CB 38.707 38.707 39.553 -0.846 RESID 91 (N): H 8.318 8.318 8.119 0.199 RESID 92 (S): N 113.359 113.359 117.406 -4.047 RESID 92 (S): HA 4.649 4.649 4.569 0.080 RESID 92 (S): C 177.033 177.033 174.491 2.542 RESID 92 (S): CA 57.599 57.599 58.680 -1.081 RESID 92 (S): CB 64.454 64.454 64.517 -0.063 RESID 92 (S): H 7.255 7.255 7.433 -0.178 RESID 93 (K): N 133.672 133.672 128.012 5.660 RESID 93 (K): HA 4.130 4.130 4.134 -0.004 RESID 93 (K): C 178.763 178.763 178.205 0.558 RESID 93 (K): CA 59.129 59.129 59.233 -0.103 RESID 93 (K): CB 32.083 32.083 32.674 -0.591 RESID 93 (K): H 9.608 9.608 8.938 0.670 RESID 94 (L): N 122.086 122.086 120.474 1.612 RESID 94 (L): HA 4.351 4.351 4.188 0.163 RESID 94 (L): C 178.663 178.663 178.495 0.168 RESID 94 (L): CA 57.236 57.236 57.931 -0.695 RESID 94 (L): CB 41.161 41.161 41.777 -0.616 RESID 94 (L): H 8.000 8.000 7.752 0.248 RESID 95 (L): N 118.720 118.720 117.700 1.020 RESID 95 (L): HA 3.925 3.925 3.883 0.042 RESID 95 (L): C 178.530 178.530 178.229 0.301 RESID 95 (L): CA 57.381 57.381 58.068 -0.687 RESID 95 (L): CB 40.924 40.924 41.571 -0.647 RESID 95 (L): H 7.997 7.997 7.911 0.086 RESID 96 (K): N 117.880 117.880 117.812 0.068 RESID 96 (K): HA 4.256 4.256 3.981 0.275 RESID 96 (K): C 179.147 179.147 179.302 -0.155 RESID 96 (K): CA 59.462 59.462 59.776 -0.314 RESID 96 (K): CB 31.920 31.920 31.974 -0.054 RESID 96 (K): H 7.341 7.341 7.514 -0.173 RESID 97 (Q): N 119.660 119.660 118.222 1.438 RESID 97 (Q): HA 4.194 4.194 4.298 -0.104 RESID 97 (Q): C 179.040 179.040 178.608 0.432 RESID 97 (Q): CA 59.082 59.082 58.492 0.590 RESID 97 (Q): CB 29.047 29.047 28.546 0.501 RESID 97 (Q): H 8.007 8.007 8.141 -0.134 RESID 98 (L): N 122.983 122.983 121.007 1.976 RESID 98 (L): HA 3.851 3.851 3.735 0.116 RESID 98 (L): C 178.841 178.841 178.712 0.129 RESID 98 (L): CA 58.081 58.081 57.093 0.988 RESID 98 (L): CB 41.896 41.896 41.344 0.552 RESID 98 (L): H 8.425 8.425 7.823 0.602 RESID 99 (Q): N 119.099 119.099 118.500 0.599 RESID 99 (Q): HA 4.640 4.640 4.188 0.452 RESID 99 (Q): C 179.660 179.660 178.551 1.109 RESID 99 (Q): CA 57.816 57.816 59.081 -1.265 RESID 99 (Q): CB 27.417 27.417 29.031 -1.614 RESID 99 (Q): H 8.594 8.594 8.195 0.399 RESID 100 (E): N 120.803 120.803 119.799 1.004 RESID 100 (E): HA 4.111 4.111 4.115 -0.004 RESID 100 (E): C 178.870 178.870 178.754 0.116 RESID 100 (E): CA 59.449 59.449 58.916 0.533 RESID 100 (E): CB 29.380 29.380 29.280 0.100 RESID 100 (E): H 8.353 8.353 8.040 0.313 RESID 101 (F): N 120.752 120.752 122.447 -1.695 RESID 101 (F): HA 4.473 4.473 4.339 0.134 RESID 101 (F): C 177.289 177.289 177.180 0.109 RESID 101 (F): CA 61.117 61.117 60.953 0.164 RESID 101 (F): CB 39.703 39.703 39.773 -0.070 RESID 101 (F): H 8.544 8.544 8.199 0.345 RESID 102 (S): N 112.889 112.889 113.920 -1.031 RESID 102 (S): HA 3.821 3.821 4.059 -0.238 RESID 102 (S): C 176.414 176.414 176.151 0.263 RESID 102 (S): CA 61.123 61.123 61.158 -0.035 RESID 102 (S): CB 63.193 63.193 62.928 0.265 RESID 102 (S): H 8.314 8.314 8.014 0.300 RESID 103 (E): N 118.066 118.066 120.761 -2.695 RESID 103 (E): HA 4.114 4.114 4.096 0.018 RESID 103 (E): C 177.375 177.375 177.516 -0.141 RESID 103 (E): CA 57.801 57.801 58.561 -0.760 RESID 103 (E): CB 30.026 30.026 29.808 0.218 RESID 103 (E): H 7.809 7.809 7.592 0.217 RESID 104 (N): N 117.241 117.241 116.161 1.080 RESID 104 (N): HA 4.647 4.647 4.643 0.004 RESID 104 (N): C 175.752 175.752 175.370 0.382 RESID 104 (N): CA 53.739 53.739 53.282 0.457 RESID 104 (N): CB 38.622 38.622 38.690 -0.068 RESID 104 (N): H 7.917 7.917 7.986 -0.069 RESID 105 (K): N 121.903 121.903 118.187 3.716 RESID 105 (K): HA 4.068 4.068 3.531 0.537 RESID 105 (K): C 177.311 177.311 177.147 0.164 RESID 105 (K): CA 57.374 57.374 58.120 -0.746 RESID 105 (K): CB 32.037 32.037 31.966 0.071 RESID 105 (K): H 8.093 8.093 7.632 0.461 RESID 106 (E): N 119.595 119.595 118.589 1.006 RESID 106 (E): HA 4.269 4.269 4.352 -0.083 RESID 106 (E): C 176.585 176.585 176.397 0.188 RESID 106 (E): CA 56.691 56.691 57.611 -0.920 RESID 106 (E): CB 29.700 29.700 31.436 -1.736 RESID 106 (E): H 8.200 8.200 8.127 0.073 RESID 107 (K): N 120.538 120.538 118.817 1.721 RESID 107 (K): HA 4.267 4.267 4.538 -0.271 RESID 107 (K): C 176.435 176.435 175.315 1.120 RESID 107 (K): CA 56.452 56.452 56.520 -0.068 RESID 107 (K): CB 33.110 33.110 31.813 1.297 RESID 107 (K): H 7.838 7.838 8.236 -0.398 RESID 108 (E): N 122.869 122.869 120.074 2.795 RESID 108 (E): HA 4.317 4.317 4.724 -0.407 RESID 108 (E): C 175.403 175.403 175.173 0.230 RESID 108 (E): CA 56.565 56.565 55.549 1.016 RESID 108 (E): CB 30.057 30.057 31.452 -1.395 RESID 108 (E): H 8.313 8.313 8.009 0.304 N HA C CA CB H RESID 11 (M): -1.418 -0.289 -0.646 0.619 1.247 -0.533 RESID 12 (I): -4.354 -0.182 0.300 -0.100 0.736 -0.596 RESID 13 (K): -3.142 -0.048 0.152 -0.339 0.402 -0.141 RESID 14 (R): -1.219 -0.131 1.011 0.245 -1.868 0.174 RESID 15 (T): 0.242 0.013 -0.953 -0.472 0.620 -0.174 RESID 16 (N): -5.307 -0.040 0.523 -0.466 0.463 -0.153 RESID 17 (E): 0.575 -0.070 -0.424 0.275 1.087 0.337 RESID 18 (P): ----- 0.011 0.100 0.618 0.004 ----- RESID 19 (L): 1.428 -0.105 -0.964 0.909 0.543 0.242 RESID 20 (D): -3.696 0.004 1.009 -0.485 -1.410 0.074 RESID 21 (K): 2.804 0.040 -0.275 -0.673 -0.541 -0.084 RESID 22 (K): 3.549 -0.054 -0.590 0.275 0.327 0.316 RESID 23 (R): -1.178 -0.212 -0.814 0.716 0.270 0.444 RESID 24 (A): -2.532 -0.068 0.835 0.144 -0.272 -0.207 RESID 25 (R): 1.124 0.068 -0.739 0.141 -0.718 0.435 RESID 26 (L): -0.592 -0.026 1.281 -0.166 -0.549 0.181 RESID 27 (I): 4.735 -0.241 -1.069 0.845 -0.020 0.275 RESID 28 (Y): 0.809 0.078 1.334 -0.239 -0.817 0.128 RESID 29 (Q): -1.688 0.095 0.390 0.149 0.545 0.636 RESID 30 (S): 0.760 -0.106 -5.293 0.814 -0.225 -0.636 RESID 31 (R): -8.018 0.400 0.545 -2.165 0.030 -0.425 RESID 32 (K): -0.762 0.383 1.179 -2.818 -0.957 -0.281 RESID 33 (R): -3.536 0.083 1.334 -2.913 -4.946 0.807 RESID 34 (G): -2.035 ----- ----- 0.752 ----- 0.171 RESID 35 (I): ----- 0.307 -0.998 -2.337 -0.048 -0.547 RESID 36 (L): 4.819 -0.128 -0.666 0.694 1.819 0.054 RESID 37 (E): -0.002 -0.442 0.522 1.743 -0.904 1.729 RESID 38 (T): -2.115 -0.204 -0.836 -0.232 -0.496 -1.375 RESID 39 (D): 0.760 0.208 0.744 -0.669 1.038 0.362 RESID 40 (L): -0.596 -0.075 1.008 0.857 -0.076 0.876 RESID 41 (L): -1.151 0.127 -0.985 -0.026 1.467 -0.122 RESID 42 (L): -1.584 0.278 0.226 -0.063 -0.865 0.772 RESID 43 (S): -0.340 -0.199 1.135 0.964 -0.482 0.159 RESID 44 (G): 1.019 ----- -0.257 0.135 ----- -0.287 RESID 45 (F): 3.123 -0.151 1.175 0.864 1.486 0.787 RESID 46 (A): -0.616 0.084 0.921 -0.099 -0.030 1.315 RESID 47 (A): -2.451 -0.093 -0.561 -0.077 -0.302 -0.351 RESID 48 (K): -2.348 -0.042 -0.523 -0.835 0.334 -0.478 RESID 49 (Y): -5.159 0.229 -0.220 -1.184 2.206 -0.088 RESID 50 (L): 1.334 0.198 2.108 2.191 -0.256 0.235 RESID 51 (K): -3.564 -0.108 -1.800 0.000 -0.767 0.472 RESID 52 (K): 0.458 0.054 0.490 -0.542 -0.455 -0.329 RESID 53 (M): -1.962 0.180 1.088 0.991 0.208 -0.378 RESID 54 (N): -5.285 0.169 -0.662 -3.463 -0.717 0.338 RESID 55 (E): -4.235 -0.097 -0.069 0.762 0.401 -0.075 RESID 56 (E): 1.969 -0.179 0.577 0.456 0.060 -0.405 RESID 57 (E): 2.170 0.059 -0.046 0.399 -0.093 0.734 RESID 58 (L): 0.400 -0.035 -0.100 -0.339 -0.025 0.468 RESID 59 (E): 0.877 0.206 0.294 -0.084 -0.076 0.136 RESID 60 (E): 0.475 0.088 -0.052 0.729 -0.165 0.280 RESID 61 (Y): 1.736 -0.102 -1.336 1.203 -0.423 0.463 RESID 62 (D): 0.375 0.039 -0.242 -0.545 0.801 0.371 RESID 63 (S): -3.213 0.092 1.930 0.223 -0.395 0.039 RESID 64 (L): 4.870 -0.310 -0.207 0.606 -1.776 1.123 RESID 65 (L): -2.038 -0.204 0.893 -0.122 -0.323 0.474 RESID 66 (N): -0.118 -0.018 0.844 0.405 0.051 -0.203 RESID 67 (E): 0.250 -0.159 0.651 -0.264 -2.985 0.365 RESID 68 (L): -1.428 -0.191 0.691 0.026 -0.903 0.746 RESID 69 (D): -3.796 0.079 1.565 1.299 0.855 -0.249 RESID 70 (W): -2.328 0.136 -1.155 0.471 -0.718 0.888 RESID 71 (D): -2.089 -0.110 -2.658 1.246 -0.847 -1.260 RESID 72 (I): -4.559 -0.532 -0.587 1.170 0.629 -0.262 RESID 73 (Y): -4.641 -0.154 1.948 -0.057 -0.191 -0.471 RESID 74 (Y): 4.635 -0.046 0.514 0.942 -1.589 1.268 RESID 75 (W): 2.223 0.624 3.251 0.059 0.186 1.805 RESID 76 (A): 0.830 -0.299 -0.431 1.697 -0.112 1.231 RESID 77 (T): -8.639 -0.017 -1.995 0.272 -0.213 -0.266 RESID 78 (K): -6.250 -1.607 -1.318 1.641 -2.810 -1.192 RESID 79 (N): 1.727 -0.062 0.436 -1.863 -1.585 1.281 RESID 80 (F): 0.832 0.296 0.021 -3.643 -0.456 -0.136 RESID 81 (K): 0.712 0.013 0.301 -0.372 0.220 -0.214 RESID 82 (T): -2.804 -0.095 -0.770 -0.145 -0.850 0.023 RESID 83 (S): -3.483 -0.067 -2.394 -1.917 -0.098 -0.301 RESID 84 (P): ----- -0.196 -0.094 -0.176 -0.416 ----- RESID 85 (L): 0.547 -0.479 -0.121 -0.077 0.964 -0.320 RESID 86 (P): ----- -0.136 0.485 0.272 -0.112 ----- RESID 87 (D): 2.880 -0.031 0.420 -0.304 -0.519 0.066 RESID 88 (K): -1.723 0.009 -0.903 0.093 0.236 0.031 RESID 89 (W): -1.430 -0.006 -2.161 -0.191 1.238 -0.185 RESID 90 (A): -1.779 -0.174 0.255 0.087 -0.133 -0.060 RESID 91 (N): 0.466 -0.121 0.125 -0.235 -0.846 0.199 RESID 92 (S): -4.047 0.080 2.542 -1.081 -0.063 -0.178 RESID 93 (K): 5.660 -0.004 0.558 -0.103 -0.591 0.670 RESID 94 (L): 1.612 0.163 0.168 -0.695 -0.616 0.248 RESID 95 (L): 1.020 0.042 0.301 -0.687 -0.647 0.086 RESID 96 (K): 0.068 0.275 -0.155 -0.314 -0.054 -0.173 RESID 97 (Q): 1.438 -0.104 0.432 0.590 0.501 -0.134 RESID 98 (L): 1.976 0.116 0.129 0.988 0.552 0.602 RESID 99 (Q): 0.599 0.452 1.109 -1.265 -1.614 0.399 RESID 100 (E): 1.004 -0.004 0.116 0.533 0.100 0.313 RESID 101 (F): -1.695 0.134 0.109 0.164 -0.070 0.345 RESID 102 (S): -1.031 -0.238 0.263 -0.035 0.265 0.300 RESID 103 (E): -2.695 0.018 -0.141 -0.760 0.218 0.217 RESID 104 (N): 1.080 0.004 0.382 0.457 -0.068 -0.069 RESID 105 (K): 3.716 0.537 0.164 -0.746 0.071 0.461 RESID 106 (E): 1.006 -0.083 0.188 -0.920 -1.736 0.073 RESID 107 (K): 1.721 -0.271 1.120 -0.068 1.297 -0.398 RESID 108 (E): 2.795 -0.407 0.230 1.016 -1.395 0.304 DATA CS_STAT_INFO N RMS: 2.843 ppm Count: 94 Average Difference: 0.547 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 101 Average Difference: 0.030 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 98 Average Difference: -0.069 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 99 Average Difference: 0.037 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 97 Average Difference: 0.223 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 95 Average Difference: -0.143 +/- 0.562 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.312 0.330 RESID 10 (H): C 174.891 174.891 173.806 1.085 RESID 10 (H): CA 56.030 56.030 56.209 -0.179 RESID 10 (H): CB 30.113 30.113 29.400 0.713 RESID 11 (M): N 121.211 121.211 120.831 0.380 RESID 11 (M): HA 4.417 4.417 4.344 0.073 RESID 11 (M): C 175.709 175.709 176.851 -1.142 RESID 11 (M): CA 55.405 55.405 55.419 -0.014 RESID 11 (M): CB 32.776 32.776 33.694 -0.918 RESID 11 (M): H 8.179 8.179 7.999 0.180 RESID 12 (I): N 122.511 122.511 126.092 -3.581 RESID 12 (I): HA 4.123 4.123 4.070 0.053 RESID 12 (I): C 175.809 175.809 175.323 0.486 RESID 12 (I): CA 60.802 60.802 61.911 -1.109 RESID 12 (I): CB 38.531 38.531 36.090 2.441 RESID 12 (I): H 8.088 8.088 8.436 -0.348 RESID 13 (K): N 126.072 126.072 127.604 -1.532 RESID 13 (K): HA 4.328 4.328 4.600 -0.272 RESID 13 (K): C 176.108 176.108 176.777 -0.669 RESID 13 (K): CA 56.053 56.053 55.679 0.374 RESID 13 (K): CB 32.915 32.915 33.717 -0.802 RESID 13 (K): H 8.381 8.381 8.115 0.266 RESID 14 (R): N 123.714 123.714 123.942 -0.228 RESID 14 (R): HA 4.444 4.444 4.217 0.227 RESID 14 (R): C 176.428 176.428 176.853 -0.425 RESID 14 (R): CA 55.742 55.742 57.879 -2.137 RESID 14 (R): CB 30.781 30.781 30.545 0.236 RESID 14 (R): H 8.484 8.484 8.898 -0.414 RESID 15 (T): N 115.338 115.338 110.245 5.093 RESID 15 (T): HA 4.367 4.367 4.496 -0.129 RESID 15 (T): C 174.172 174.172 174.393 -0.221 RESID 15 (T): CA 61.501 61.501 60.010 1.491 RESID 15 (T): CB 69.868 69.868 70.958 -1.090 RESID 15 (T): H 8.279 8.279 7.445 0.834 RESID 16 (N): N 120.727 120.727 118.335 2.392 RESID 16 (N): HA 4.678 4.678 4.544 0.134 RESID 16 (N): C 174.482 174.482 174.857 -0.375 RESID 16 (N): CA 53.072 53.072 53.350 -0.278 RESID 16 (N): CB 38.381 38.381 38.584 -0.203 RESID 16 (N): H 8.612 8.612 8.551 0.061 RESID 17 (E): N 123.790 123.790 122.007 1.783 RESID 17 (E): HA 4.601 4.601 4.467 0.134 RESID 17 (E): C 173.823 173.823 175.085 -1.262 RESID 17 (E): CA 53.965 53.965 54.539 -0.574 RESID 17 (E): CB 31.763 31.763 30.093 1.670 RESID 17 (E): H 8.113 8.113 7.629 0.484 RESID 18 (P): HA 4.515 4.515 4.535 -0.020 RESID 18 (P): C 177.709 177.709 177.205 0.504 RESID 18 (P): CA 62.765 62.765 62.146 0.619 RESID 18 (P): CB 32.481 32.481 32.984 -0.503 RESID 19 (L): N 123.760 123.760 122.251 1.509 RESID 19 (L): HA 4.006 4.006 4.015 -0.009 RESID 19 (L): C 178.307 178.307 178.461 -0.154 RESID 19 (L): CA 58.463 58.463 57.975 0.488 RESID 19 (L): CB 41.798 41.798 41.478 0.320 RESID 19 (L): H 8.720 8.720 8.684 0.036 RESID 20 (D): N 115.650 115.650 118.810 -3.160 RESID 20 (D): HA 4.361 4.361 4.370 -0.009 RESID 20 (D): C 179.531 179.531 178.892 0.639 RESID 20 (D): CA 57.087 57.087 57.949 -0.862 RESID 20 (D): CB 39.321 39.321 40.137 -0.816 RESID 20 (D): H 8.829 8.829 8.845 -0.016 RESID 21 (K): N 121.462 121.462 119.698 1.764 RESID 21 (K): HA 4.132 4.132 4.095 0.037 RESID 21 (K): C 178.421 178.421 178.664 -0.243 RESID 21 (K): CA 58.283 58.283 58.962 -0.679 RESID 21 (K): CB 31.980 31.980 32.523 -0.543 RESID 21 (K): H 7.352 7.352 7.480 -0.128 RESID 22 (K): N 123.296 123.296 120.037 3.259 RESID 22 (K): HA 3.990 3.990 3.996 -0.006 RESID 22 (K): C 178.179 178.179 178.454 -0.275 RESID 22 (K): CA 59.854 59.854 59.653 0.201 RESID 22 (K): CB 32.787 32.787 32.462 0.325 RESID 22 (K): H 8.407 8.407 7.785 0.622 RESID 23 (R): N 116.950 116.950 119.431 -2.481 RESID 23 (R): HA 3.734 3.734 3.994 -0.260 RESID 23 (R): C 177.460 177.460 178.351 -0.891 RESID 23 (R): CA 60.505 60.505 59.415 1.090 RESID 23 (R): CB 30.267 30.267 30.162 0.105 RESID 23 (R): H 8.594 8.594 8.123 0.471 RESID 24 (A): N 118.391 118.391 120.764 -2.373 RESID 24 (A): HA 4.044 4.044 4.085 -0.041 RESID 24 (A): C 180.514 180.514 179.684 0.830 RESID 24 (A): CA 55.069 55.069 55.020 0.049 RESID 24 (A): CB 17.934 17.934 18.078 -0.144 RESID 24 (A): H 7.505 7.505 8.131 -0.626 RESID 25 (R): N 120.413 120.413 119.473 0.940 RESID 25 (R): HA 4.207 4.207 4.120 0.087 RESID 25 (R): C 178.058 178.058 178.758 -0.700 RESID 25 (R): CA 59.393 59.393 59.342 0.051 RESID 25 (R): CB 29.612 29.612 30.297 -0.685 RESID 25 (R): H 8.291 8.291 7.848 0.443 RESID 26 (L): N 119.205 119.205 119.416 -0.211 RESID 26 (L): HA 4.145 4.145 4.194 -0.049 RESID 26 (L): C 180.642 180.642 179.423 1.219 RESID 26 (L): CA 57.775 57.775 57.864 -0.089 RESID 26 (L): CB 41.700 41.700 42.276 -0.576 RESID 26 (L): H 8.305 8.305 8.055 0.250 RESID 27 (I): N 123.643 123.643 119.157 4.486 RESID 27 (I): HA 3.601 3.601 3.808 -0.207 RESID 27 (I): C 177.716 177.716 178.814 -1.098 RESID 27 (I): CA 66.152 66.152 65.263 0.889 RESID 27 (I): CB 37.841 37.841 37.840 0.000 RESID 27 (I): H 8.488 8.488 8.243 0.245 RESID 28 (Y): N 121.443 121.443 120.983 0.460 RESID 28 (Y): HA 4.215 4.215 4.046 0.169 RESID 28 (Y): C 178.656 178.656 177.463 1.193 RESID 28 (Y): CA 61.443 61.443 62.055 -0.612 RESID 28 (Y): CB 37.834 37.834 38.501 -0.667 RESID 28 (Y): H 7.832 7.832 8.019 -0.187 RESID 29 (Q): N 115.999 115.999 116.605 -0.606 RESID 29 (Q): HA 3.861 3.861 3.924 -0.063 RESID 29 (Q): C 178.537 178.537 177.766 0.771 RESID 29 (Q): CA 58.197 58.197 57.805 0.392 RESID 29 (Q): CB 29.288 29.288 28.685 0.603 RESID 29 (Q): H 8.965 8.965 8.257 0.708 RESID 30 (S): N 115.599 115.599 114.773 0.826 RESID 30 (S): HA 4.100 4.100 4.312 -0.212 RESID 30 (S): C 171.004 171.004 176.075 -5.071 RESID 30 (S): CA 61.818 61.818 60.952 0.866 RESID 30 (S): CB 63.196 63.196 63.322 -0.126 RESID 30 (S): H 7.643 7.643 7.955 -0.312 RESID 31 (R): N 114.000 114.000 121.876 -7.876 RESID 31 (R): HA 4.626 4.626 4.277 0.349 RESID 31 (R): C 176.556 176.556 175.704 0.852 RESID 31 (R): CA 55.010 55.010 57.248 -2.238 RESID 31 (R): CB 30.659 30.659 30.645 0.014 RESID 31 (R): H 6.987 6.987 7.465 -0.478 RESID 32 (K): N 120.507 120.507 120.460 0.047 RESID 32 (K): HA 4.505 4.505 4.366 0.139 RESID 32 (K): C 176.577 176.577 175.310 1.267 RESID 32 (K): CA 54.191 54.191 55.068 -0.876 RESID 32 (K): CB 31.070 31.070 31.912 -0.842 RESID 32 (K): H 7.245 7.245 7.476 -0.231 RESID 33 (R): N 119.630 119.630 123.913 -4.283 RESID 33 (R): HA 4.476 4.476 4.428 0.048 RESID 33 (R): C 177.289 177.289 176.893 0.396 RESID 33 (R): CA 52.389 52.389 55.417 -3.028 RESID 33 (R): CB 27.343 27.343 32.060 -4.717 RESID 33 (R): H 8.831 8.831 7.968 0.863 RESID 34 (G): N 107.776 107.776 111.208 -3.432 RESID 34 (G): CA 45.913 45.913 45.709 0.204 RESID 34 (G): H 8.652 8.652 8.447 0.205 RESID 35 (I): HA 4.346 4.346 4.209 0.137 RESID 35 (I): C 175.624 175.624 175.844 -0.220 RESID 35 (I): CA 58.004 58.004 59.347 -1.343 RESID 35 (I): CB 38.883 38.883 40.079 -1.196 RESID 35 (I): H 6.841 6.841 7.041 -0.200 RESID 36 (L): N 128.200 128.200 124.763 3.437 RESID 36 (L): HA 3.940 3.940 4.070 -0.130 RESID 36 (L): C 177.994 177.994 178.215 -0.221 RESID 36 (L): CA 58.018 58.018 57.637 0.381 RESID 36 (L): CB 41.883 41.883 41.288 0.595 RESID 36 (L): H 8.518 8.518 8.646 -0.128 RESID 37 (E): N 118.515 118.515 118.428 0.087 RESID 37 (E): HA 3.540 3.540 3.999 -0.459 RESID 37 (E): C 179.332 179.332 178.338 0.994 RESID 37 (E): CA 61.507 61.507 59.494 2.013 RESID 37 (E): CB 27.735 27.735 28.703 -0.968 RESID 37 (E): H 9.964 9.964 8.478 1.486 RESID 38 (T): N 111.283 111.283 114.337 -3.054 RESID 38 (T): HA 3.867 3.867 4.136 -0.269 RESID 38 (T): C 175.061 175.061 176.391 -1.330 RESID 38 (T): CA 65.735 65.735 65.646 0.089 RESID 38 (T): CB 67.623 67.623 67.944 -0.321 RESID 38 (T): H 6.425 6.425 7.621 -1.196 RESID 39 (D): N 124.325 124.325 123.526 0.799 RESID 39 (D): HA 4.513 4.513 4.445 0.068 RESID 39 (D): C 179.225 179.225 178.535 0.690 RESID 39 (D): CA 57.098 57.098 57.532 -0.434 RESID 39 (D): CB 41.883 41.883 40.800 1.083 RESID 39 (D): H 7.997 7.997 7.525 0.472 RESID 40 (L): N 118.757 118.757 119.065 -0.308 RESID 40 (L): HA 4.011 4.011 4.098 -0.086 RESID 40 (L): C 180.528 180.528 179.299 1.229 RESID 40 (L): CA 58.092 58.092 57.360 0.732 RESID 40 (L): CB 41.798 41.798 41.849 -0.051 RESID 40 (L): H 8.623 8.623 7.621 1.002 RESID 41 (L): N 119.923 119.923 121.183 -1.260 RESID 41 (L): HA 4.393 4.393 4.188 0.205 RESID 41 (L): C 177.631 177.631 178.663 -1.032 RESID 41 (L): CA 58.357 58.357 58.311 0.046 RESID 41 (L): CB 43.339 43.339 41.791 1.548 RESID 41 (L): H 7.382 7.382 7.478 -0.096 RESID 42 (L): N 115.623 115.623 117.843 -2.220 RESID 42 (L): HA 4.273 4.273 3.994 0.279 RESID 42 (L): C 179.489 179.489 179.306 0.183 RESID 42 (L): CA 57.569 57.569 57.864 -0.295 RESID 42 (L): CB 40.484 40.484 41.527 -1.043 RESID 42 (L): H 8.963 8.963 8.298 0.665 RESID 43 (S): N 115.349 115.349 115.563 -0.214 RESID 43 (S): HA 4.039 4.039 4.329 -0.290 RESID 43 (S): C 178.200 178.200 177.117 1.083 RESID 43 (S): CA 62.665 62.665 62.316 0.349 RESID 43 (S): CB 62.476 62.476 62.779 -0.303 RESID 43 (S): H 8.535 8.535 8.309 0.226 RESID 44 (G): N 110.034 110.034 109.525 0.509 RESID 44 (G): C 175.624 175.624 175.480 0.144 RESID 44 (G): CA 47.144 47.144 46.881 0.263 RESID 44 (G): H 7.812 7.812 8.058 -0.246 RESID 45 (F): N 125.487 125.487 122.268 3.219 RESID 45 (F): HA 2.938 2.938 3.109 -0.171 RESID 45 (F): C 177.482 177.482 176.205 1.277 RESID 45 (F): CA 61.245 61.245 60.364 0.881 RESID 45 (F): CB 39.919 39.919 38.638 1.281 RESID 45 (F): H 8.542 8.542 7.455 1.087 RESID 46 (A): N 121.034 121.034 121.185 -0.151 RESID 46 (A): HA 3.732 3.732 3.678 0.054 RESID 46 (A): C 179.916 179.916 179.367 0.549 RESID 46 (A): CA 54.708 54.708 54.807 -0.099 RESID 46 (A): CB 18.097 18.097 17.880 0.217 RESID 46 (A): H 9.262 9.262 8.011 1.251 RESID 47 (A): N 117.642 117.642 119.967 -2.325 RESID 47 (A): HA 3.971 3.971 3.987 -0.016 RESID 47 (A): C 178.250 178.250 178.531 -0.281 RESID 47 (A): CA 54.383 54.383 54.834 -0.451 RESID 47 (A): CB 18.201 18.201 18.378 -0.177 RESID 47 (A): H 7.481 7.481 7.885 -0.404 RESID 48 (K): N 115.388 115.388 117.621 -2.233 RESID 48 (K): HA 4.100 4.100 4.041 0.059 RESID 48 (K): C 177.845 177.845 178.613 -0.768 RESID 48 (K): CA 57.760 57.760 58.487 -0.728 RESID 48 (K): CB 33.786 33.786 32.869 0.917 RESID 48 (K): H 7.056 7.056 7.342 -0.286 RESID 49 (Y): N 112.714 112.714 117.147 -4.433 RESID 49 (Y): HA 4.296 4.296 4.127 0.169 RESID 49 (Y): C 178.272 178.272 177.893 0.379 RESID 49 (Y): CA 60.123 60.123 60.904 -0.781 RESID 49 (Y): CB 40.260 40.260 38.283 1.977 RESID 49 (Y): H 7.941 7.941 7.897 0.044 RESID 50 (L): N 120.890 120.890 118.983 1.907 RESID 50 (L): HA 3.975 3.975 3.863 0.112 RESID 50 (L): C 180.108 180.108 178.811 1.297 RESID 50 (L): CA 59.709 59.709 57.719 1.990 RESID 50 (L): CB 40.837 40.837 40.982 -0.145 RESID 50 (L): H 7.945 7.945 7.591 0.354 RESID 51 (K): N 115.335 115.335 118.887 -3.552 RESID 51 (K): HA 3.858 3.858 3.943 -0.085 RESID 51 (K): C 176.051 176.051 177.546 -1.495 RESID 51 (K): CA 58.805 58.805 58.911 -0.106 RESID 51 (K): CB 31.507 31.507 32.222 -0.715 RESID 51 (K): H 8.463 8.463 8.378 0.085 RESID 52 (K): N 115.175 115.175 114.179 0.996 RESID 52 (K): HA 4.410 4.410 4.329 0.081 RESID 52 (K): C 176.777 176.777 177.441 -0.664 RESID 52 (K): CA 55.085 55.085 55.904 -0.819 RESID 52 (K): CB 33.116 33.116 32.798 0.318 RESID 52 (K): H 7.232 7.232 7.446 -0.214 RESID 53 (M): N 120.127 120.127 120.542 -0.415 RESID 53 (M): HA 4.485 4.485 4.445 0.040 RESID 53 (M): C 176.179 176.179 176.061 0.118 RESID 53 (M): CA 57.091 57.091 56.035 1.056 RESID 53 (M): CB 34.125 34.125 33.423 0.702 RESID 53 (M): H 7.175 7.175 7.696 -0.521 RESID 54 (N): N 120.819 120.819 121.909 -1.090 RESID 54 (N): HA 4.765 4.765 4.733 0.032 RESID 54 (N): C 175.154 175.154 176.098 -0.944 RESID 54 (N): CA 50.941 50.941 52.975 -2.034 RESID 54 (N): CB 38.535 38.535 40.648 -2.113 RESID 54 (N): H 9.045 9.045 8.580 0.465 RESID 55 (E): N 116.971 116.971 123.703 -6.732 RESID 55 (E): HA 3.824 3.824 3.945 -0.121 RESID 55 (E): C 178.122 178.122 178.015 0.107 RESID 55 (E): CA 61.252 61.252 60.279 0.973 RESID 55 (E): CB 29.669 29.669 29.776 -0.107 RESID 55 (E): H 8.891 8.891 8.997 -0.106 RESID 56 (E): N 119.652 119.652 117.403 2.249 RESID 56 (E): HA 4.137 4.137 4.052 0.085 RESID 56 (E): C 179.937 179.937 179.170 0.767 RESID 56 (E): CA 59.816 59.816 59.183 0.633 RESID 56 (E): CB 29.082 29.082 28.954 0.128 RESID 56 (E): H 8.366 8.366 8.225 0.141 RESID 57 (E): N 122.119 122.119 119.990 2.129 RESID 57 (E): HA 4.265 4.265 4.242 0.023 RESID 57 (E): C 179.332 179.332 179.413 -0.081 RESID 57 (E): CA 59.159 59.159 58.480 0.679 RESID 57 (E): CB 29.300 29.300 29.601 -0.301 RESID 57 (E): H 8.491 8.491 7.752 0.739 RESID 58 (L): N 119.424 119.424 119.765 -0.341 RESID 58 (L): HA 4.136 4.136 4.129 0.007 RESID 58 (L): C 179.218 179.218 179.164 0.054 RESID 58 (L): CA 57.685 57.685 58.003 -0.318 RESID 58 (L): CB 41.850 41.850 41.348 0.502 RESID 58 (L): H 8.693 8.693 8.250 0.443 RESID 59 (E): N 118.813 118.813 118.612 0.201 RESID 59 (E): HA 4.300 4.300 4.099 0.201 RESID 59 (E): C 179.361 179.361 179.359 0.002 RESID 59 (E): CA 59.039 59.039 59.343 -0.303 RESID 59 (E): CB 29.105 29.105 28.996 0.109 RESID 59 (E): H 8.009 8.009 8.269 -0.260 RESID 60 (E): N 121.472 121.472 120.628 0.844 RESID 60 (E): HA 4.256 4.256 4.190 0.066 RESID 60 (E): C 178.451 178.451 178.680 -0.229 RESID 60 (E): CA 59.649 59.649 58.733 0.916 RESID 60 (E): CB 29.764 29.764 29.431 0.333 RESID 60 (E): H 7.867 7.867 7.735 0.132 RESID 61 (Y): N 121.955 121.955 119.736 2.219 RESID 61 (Y): HA 4.134 4.134 4.323 -0.189 RESID 61 (Y): C 176.278 176.278 177.575 -1.297 RESID 61 (Y): CA 62.171 62.171 61.113 1.058 RESID 61 (Y): CB 38.190 38.190 38.700 -0.510 RESID 61 (Y): H 8.675 8.675 8.065 0.610 RESID 62 (D): N 118.314 118.314 119.045 -0.731 RESID 62 (D): HA 4.263 4.263 4.264 -0.001 RESID 62 (D): C 178.464 178.464 178.432 0.032 RESID 62 (D): CA 56.745 56.745 57.604 -0.859 RESID 62 (D): CB 41.545 41.545 40.701 0.844 RESID 62 (D): H 8.481 8.481 8.109 0.372 RESID 63 (S): N 111.380 111.380 114.917 -3.537 RESID 63 (S): HA 4.361 4.361 4.231 0.130 RESID 63 (S): C 178.763 178.763 176.057 2.706 RESID 63 (S): CA 61.824 61.824 61.491 0.333 RESID 63 (S): CB 62.830 62.830 63.445 -0.615 RESID 63 (S): H 7.779 7.779 7.504 0.275 RESID 64 (L): N 127.444 127.444 121.207 6.237 RESID 64 (L): HA 4.056 4.056 4.378 -0.322 RESID 64 (L): C 177.688 177.688 178.258 -0.570 RESID 64 (L): CA 58.051 58.051 57.209 0.842 RESID 64 (L): CB 40.175 40.175 42.074 -1.899 RESID 64 (L): H 8.616 8.616 7.382 1.234 RESID 65 (L): N 114.503 114.503 118.265 -3.762 RESID 65 (L): HA 3.768 3.768 3.909 -0.141 RESID 65 (L): C 178.506 178.506 178.156 0.350 RESID 65 (L): CA 56.365 56.365 56.924 -0.559 RESID 65 (L): CB 40.463 40.463 41.017 -0.554 RESID 65 (L): H 7.700 7.700 7.471 0.229 RESID 66 (N): N 116.208 116.208 115.349 0.859 RESID 66 (N): HA 4.739 4.739 4.699 0.040 RESID 66 (N): C 176.008 176.008 175.453 0.555 RESID 66 (N): CA 53.886 53.886 54.070 -0.184 RESID 66 (N): CB 39.259 39.259 38.583 0.676 RESID 66 (N): H 7.533 7.533 7.712 -0.179 RESID 67 (E): N 120.300 120.300 120.240 0.060 RESID 67 (E): HA 4.489 4.489 4.565 -0.076 RESID 67 (E): C 175.410 175.410 175.969 -0.559 RESID 67 (E): CA 54.966 54.966 55.297 -0.331 RESID 67 (E): CB 28.420 28.420 31.031 -2.611 RESID 67 (E): H 7.948 7.948 7.545 0.403 RESID 68 (L): N 120.037 120.037 122.008 -1.971 RESID 68 (L): HA 4.130 4.130 4.516 -0.386 RESID 68 (L): C 178.720 178.720 177.964 0.756 RESID 68 (L): CA 54.706 54.706 53.550 1.156 RESID 68 (L): CB 41.508 41.508 42.919 -1.411 RESID 68 (L): H 9.451 9.451 8.307 1.144 RESID 69 (D): N 120.774 120.774 124.234 -3.460 RESID 69 (D): HA 4.177 4.177 4.094 0.083 RESID 69 (D): C 179.446 179.446 177.903 1.543 RESID 69 (D): CA 58.637 58.637 57.086 1.551 RESID 69 (D): CB 40.854 40.854 40.098 0.756 RESID 69 (D): H 8.445 8.445 8.753 -0.308 RESID 70 (W): N 117.865 117.865 121.374 -3.509 RESID 70 (W): HA 4.118 4.118 4.225 -0.107 RESID 70 (W): C 176.983 176.983 178.095 -1.112 RESID 70 (W): CA 60.103 60.103 60.026 0.077 RESID 70 (W): CB 28.391 28.391 29.173 -0.782 RESID 70 (W): H 8.809 8.809 8.023 0.786 RESID 71 (D): N 116.993 116.993 118.391 -1.398 RESID 71 (D): HA 3.862 3.862 4.074 -0.212 RESID 71 (D): C 175.218 175.218 177.770 -2.552 RESID 71 (D): CA 57.453 57.453 57.856 -0.403 RESID 71 (D): CB 38.723 38.723 39.793 -1.070 RESID 71 (D): H 6.134 6.134 8.164 -2.030 RESID 72 (I): N 115.361 115.361 119.736 -4.375 RESID 72 (I): HA 2.872 2.872 3.319 -0.447 RESID 72 (I): C 177.097 177.097 177.469 -0.372 RESID 72 (I): CA 66.119 66.119 64.965 1.154 RESID 72 (I): CB 38.279 38.279 37.658 0.621 RESID 72 (I): H 7.302 7.302 7.658 -0.356 RESID 73 (Y): N 116.121 116.121 120.572 -4.451 RESID 73 (Y): HA 3.741 3.741 3.808 -0.067 RESID 73 (Y): C 178.827 178.827 177.335 1.492 RESID 73 (Y): CA 62.150 62.150 62.385 -0.235 RESID 73 (Y): CB 38.172 38.172 38.184 -0.012 RESID 73 (Y): H 7.327 7.327 7.381 -0.054 RESID 74 (Y): N 121.029 121.029 117.293 3.736 RESID 74 (Y): HA 4.276 4.276 4.315 -0.039 RESID 74 (Y): C 178.165 178.165 177.907 0.258 RESID 74 (Y): CA 59.277 59.277 59.584 -0.307 RESID 74 (Y): CB 35.784 35.784 37.846 -2.062 RESID 74 (Y): H 8.922 8.922 7.784 1.138 RESID 75 (W): N 121.118 121.118 119.470 1.648 RESID 75 (W): HA 4.755 4.755 4.022 0.733 RESID 75 (W): C 180.599 180.599 178.635 1.964 RESID 75 (W): CA 57.770 57.770 58.512 -0.742 RESID 75 (W): CB 28.411 28.411 28.156 0.255 RESID 75 (W): H 9.201 9.201 7.804 1.397 RESID 76 (A): N 122.129 122.129 121.354 0.775 RESID 76 (A): HA 3.956 3.956 4.057 -0.101 RESID 76 (A): C 177.546 177.546 178.793 -1.247 RESID 76 (A): CA 55.200 55.200 54.433 0.767 RESID 76 (A): CB 19.225 19.225 18.565 0.660 RESID 76 (A): H 8.761 8.761 7.741 1.020 RESID 77 (T): N 102.584 102.584 106.240 -3.656 RESID 77 (T): HA 4.192 4.192 4.000 0.192 RESID 77 (T): C 173.425 173.425 174.406 -0.981 RESID 77 (T): CA 60.767 60.767 62.139 -1.372 RESID 77 (T): CB 69.573 69.573 68.792 0.781 RESID 77 (T): H 7.411 7.411 7.518 -0.107 RESID 78 (K): N 116.069 116.069 118.421 -2.352 RESID 78 (K): HA 2.830 2.830 3.411 -0.581 RESID 78 (K): C 174.514 174.514 175.618 -1.104 RESID 78 (K): CA 57.242 57.242 56.970 0.272 RESID 78 (K): CB 28.333 28.333 30.808 -2.475 RESID 78 (K): H 7.420 7.420 7.126 0.294 RESID 79 (N): N 120.318 120.318 117.352 2.966 RESID 79 (N): HA 4.797 4.797 4.494 0.303 RESID 79 (N): C 175.581 175.581 176.302 -0.721 RESID 79 (N): CA 50.595 50.595 55.768 -5.173 RESID 79 (N): CB 36.999 36.999 39.186 -2.187 RESID 79 (N): H 8.828 8.828 7.861 0.967 RESID 80 (F): N 120.545 120.545 113.208 7.337 RESID 80 (F): HA 4.869 4.869 4.509 0.360 RESID 80 (F): C 177.311 177.311 176.908 0.403 RESID 80 (F): CA 56.745 56.745 59.914 -3.169 RESID 80 (F): CB 38.211 38.211 36.353 1.858 RESID 80 (F): H 7.581 7.581 7.649 -0.068 RESID 81 (K): N 118.568 118.568 120.640 -2.072 RESID 81 (K): HA 4.061 4.061 4.035 0.026 RESID 81 (K): C 177.845 177.845 177.739 0.106 RESID 81 (K): CA 58.508 58.508 58.984 -0.476 RESID 81 (K): CB 32.091 32.091 32.513 -0.422 RESID 81 (K): H 7.999 7.999 7.738 0.261 RESID 82 (T): N 111.828 111.828 110.465 1.363 RESID 82 (T): HA 4.098 4.098 4.181 -0.083 RESID 82 (T): C 174.556 174.556 175.573 -1.017 RESID 82 (T): CA 63.796 63.796 63.755 0.041 RESID 82 (T): CB 68.509 68.509 69.340 -0.831 RESID 82 (T): H 7.419 7.419 7.797 -0.378 RESID 83 (S): N 115.546 115.546 118.111 -2.565 RESID 83 (S): HA 5.000 5.000 5.008 -0.008 RESID 83 (S): C 170.371 170.371 172.416 -2.045 RESID 83 (S): CA 54.673 54.673 56.519 -1.846 RESID 83 (S): CB 63.763 63.763 64.103 -0.340 RESID 83 (S): H 7.312 7.312 8.018 -0.707 RESID 84 (P): HA 4.555 4.555 4.691 -0.136 RESID 84 (P): C 176.855 176.855 176.616 0.239 RESID 84 (P): CA 62.540 62.540 62.781 -0.241 RESID 84 (P): CB 32.083 32.083 32.426 -0.343 RESID 85 (L): N 125.147 125.147 121.871 3.276 RESID 85 (L): HA 3.813 3.813 4.342 -0.529 RESID 85 (L): C 175.168 175.168 175.234 -0.066 RESID 85 (L): CA 52.337 52.337 51.970 0.367 RESID 85 (L): CB 42.360 42.360 41.808 0.552 RESID 85 (L): H 8.171 8.171 8.274 -0.103 RESID 86 (P): HA 4.508 4.508 4.568 -0.060 RESID 86 (P): C 177.111 177.111 177.071 0.040 RESID 86 (P): CA 62.261 62.261 62.250 0.011 RESID 86 (P): CB 32.775 32.775 32.658 0.117 RESID 87 (D): N 123.224 123.224 122.715 0.509 RESID 87 (D): HA 4.155 4.155 4.225 -0.070 RESID 87 (D): C 178.392 178.392 177.824 0.568 RESID 87 (D): CA 57.499 57.499 57.987 -0.488 RESID 87 (D): CB 40.120 40.120 40.745 -0.625 RESID 87 (D): H 8.649 8.649 8.697 -0.048 RESID 88 (K): N 115.960 115.960 117.780 -1.820 RESID 88 (K): HA 3.831 3.831 3.943 -0.112 RESID 88 (K): C 176.585 176.585 176.501 0.084 RESID 88 (K): CA 58.259 58.259 57.669 0.590 RESID 88 (K): CB 31.734 31.734 30.744 0.990 RESID 88 (K): H 8.344 8.344 8.383 -0.039 RESID 89 (W): N 116.821 116.821 118.180 -1.359 RESID 89 (W): HA 4.814 4.814 4.579 0.235 RESID 89 (W): C 176.329 176.329 178.462 -2.133 RESID 89 (W): CA 56.147 56.147 57.493 -1.346 RESID 89 (W): CB 31.502 31.502 30.089 1.413 RESID 89 (W): H 7.145 7.145 7.197 -0.052 RESID 90 (A): N 122.680 122.680 123.547 -0.867 RESID 90 (A): HA 3.866 3.866 3.957 -0.091 RESID 90 (A): C 177.965 177.965 177.910 0.055 RESID 90 (A): CA 54.711 54.711 54.792 -0.081 RESID 90 (A): CB 18.379 18.379 18.571 -0.192 RESID 90 (A): H 7.456 7.456 7.686 -0.230 RESID 91 (N): N 114.054 114.054 113.568 0.486 RESID 91 (N): HA 4.815 4.815 4.905 -0.090 RESID 91 (N): C 174.727 174.727 174.241 0.486 RESID 91 (N): CA 52.389 52.389 52.812 -0.423 RESID 91 (N): CB 38.707 38.707 39.159 -0.452 RESID 91 (N): H 8.318 8.318 7.768 0.550 RESID 92 (S): N 113.359 113.359 116.123 -2.764 RESID 92 (S): HA 4.649 4.649 4.631 0.018 RESID 92 (S): C 177.033 177.033 175.204 1.829 RESID 92 (S): CA 57.599 57.599 57.285 0.314 RESID 92 (S): CB 64.454 64.454 64.589 -0.135 RESID 92 (S): H 7.255 7.255 7.656 -0.401 RESID 93 (K): N 133.672 133.672 128.967 4.705 RESID 93 (K): HA 4.130 4.130 4.162 -0.032 RESID 93 (K): C 178.763 178.763 178.072 0.691 RESID 93 (K): CA 59.129 59.129 59.162 -0.033 RESID 93 (K): CB 32.083 32.083 32.480 -0.397 RESID 93 (K): H 9.608 9.608 9.079 0.529 RESID 94 (L): N 122.086 122.086 120.314 1.772 RESID 94 (L): HA 4.351 4.351 4.209 0.142 RESID 94 (L): C 178.663 178.663 178.167 0.496 RESID 94 (L): CA 57.236 57.236 58.188 -0.952 RESID 94 (L): CB 41.161 41.161 41.903 -0.742 RESID 94 (L): H 8.000 8.000 7.975 0.025 RESID 95 (L): N 118.720 118.720 118.703 0.017 RESID 95 (L): HA 3.925 3.925 3.783 0.142 RESID 95 (L): C 178.530 178.530 178.349 0.181 RESID 95 (L): CA 57.381 57.381 58.039 -0.658 RESID 95 (L): CB 40.924 40.924 41.704 -0.780 RESID 95 (L): H 7.997 7.997 7.622 0.375 RESID 96 (K): N 117.880 117.880 117.978 -0.098 RESID 96 (K): HA 4.256 4.256 3.966 0.290 RESID 96 (K): C 179.147 179.147 179.240 -0.093 RESID 96 (K): CA 59.462 59.462 59.891 -0.429 RESID 96 (K): CB 31.920 31.920 32.085 -0.165 RESID 96 (K): H 7.341 7.341 7.504 -0.163 RESID 97 (Q): N 119.660 119.660 118.085 1.575 RESID 97 (Q): HA 4.194 4.194 4.327 -0.133 RESID 97 (Q): C 179.040 179.040 178.499 0.541 RESID 97 (Q): CA 59.082 59.082 58.124 0.958 RESID 97 (Q): CB 29.047 29.047 28.606 0.441 RESID 97 (Q): H 8.007 8.007 8.252 -0.245 RESID 98 (L): N 122.983 122.983 121.951 1.032 RESID 98 (L): HA 3.851 3.851 3.615 0.236 RESID 98 (L): C 178.841 178.841 178.584 0.257 RESID 98 (L): CA 58.081 58.081 57.308 0.773 RESID 98 (L): CB 41.896 41.896 41.304 0.592 RESID 98 (L): H 8.425 8.425 8.093 0.332 RESID 99 (Q): N 119.099 119.099 118.783 0.316 RESID 99 (Q): HA 4.640 4.640 4.217 0.423 RESID 99 (Q): C 179.660 179.660 178.732 0.928 RESID 99 (Q): CA 57.816 57.816 58.898 -1.082 RESID 99 (Q): CB 27.417 27.417 28.686 -1.268 RESID 99 (Q): H 8.594 8.594 8.222 0.372 RESID 100 (E): N 120.803 120.803 120.088 0.715 RESID 100 (E): HA 4.111 4.111 4.101 0.010 RESID 100 (E): C 178.870 178.870 178.963 -0.093 RESID 100 (E): CA 59.449 59.449 59.343 0.106 RESID 100 (E): CB 29.380 29.380 29.546 -0.166 RESID 100 (E): H 8.353 8.353 8.059 0.294 RESID 101 (F): N 120.752 120.752 118.911 1.841 RESID 101 (F): HA 4.473 4.473 4.345 0.128 RESID 101 (F): C 177.289 177.289 176.390 0.899 RESID 101 (F): CA 61.117 61.117 60.850 0.267 RESID 101 (F): CB 39.703 39.703 39.666 0.036 RESID 101 (F): H 8.544 8.544 8.340 0.204 RESID 102 (S): N 112.889 112.889 113.400 -0.511 RESID 102 (S): HA 3.821 3.821 4.164 -0.343 RESID 102 (S): C 176.414 176.414 176.426 -0.012 RESID 102 (S): CA 61.123 61.123 60.572 0.551 RESID 102 (S): CB 63.193 63.193 63.485 -0.292 RESID 102 (S): H 8.314 8.314 8.190 0.124 RESID 103 (E): N 118.066 118.066 120.632 -2.566 RESID 103 (E): HA 4.114 4.114 4.233 -0.119 RESID 103 (E): C 177.375 177.375 177.720 -0.345 RESID 103 (E): CA 57.801 57.801 58.256 -0.455 RESID 103 (E): CB 30.026 30.026 29.808 0.218 RESID 103 (E): H 7.809 7.809 7.827 -0.018 RESID 104 (N): N 117.241 117.241 117.958 -0.717 RESID 104 (N): HA 4.647 4.647 4.845 -0.198 RESID 104 (N): C 175.752 175.752 173.657 2.095 RESID 104 (N): CA 53.739 53.739 52.349 1.390 RESID 104 (N): CB 38.622 38.622 38.427 0.195 RESID 104 (N): H 7.917 7.917 7.686 0.231 RESID 105 (K): N 121.903 121.903 120.988 0.915 RESID 105 (K): HA 4.068 4.068 3.821 0.247 RESID 105 (K): C 177.311 177.311 176.285 1.026 RESID 105 (K): CA 57.374 57.374 56.913 0.462 RESID 105 (K): CB 32.037 32.037 30.795 1.242 RESID 105 (K): H 8.093 8.093 7.756 0.337 RESID 106 (E): N 119.595 119.595 123.815 -4.220 RESID 106 (E): HA 4.269 4.269 4.382 -0.113 RESID 106 (E): C 176.585 176.585 175.452 1.133 RESID 106 (E): CA 56.691 56.691 55.353 1.338 RESID 106 (E): CB 29.700 29.700 29.640 0.060 RESID 106 (E): H 8.200 8.200 8.034 0.166 RESID 107 (K): N 120.538 120.538 117.332 3.206 RESID 107 (K): HA 4.267 4.267 3.977 0.290 RESID 107 (K): C 176.435 176.435 175.831 0.604 RESID 107 (K): CA 56.452 56.452 57.360 -0.908 RESID 107 (K): CB 33.110 33.110 31.555 1.555 RESID 107 (K): H 7.838 7.838 8.160 -0.322 RESID 108 (E): N 122.869 122.869 118.519 4.350 RESID 108 (E): HA 4.317 4.317 4.366 -0.049 RESID 108 (E): C 175.403 175.403 176.123 -0.720 RESID 108 (E): CA 56.565 56.565 56.219 0.346 RESID 108 (E): CB 30.057 30.057 28.074 1.983 RESID 108 (E): H 8.313 8.313 8.204 0.109 N HA C CA CB H RESID 11 (M): 0.380 0.073 -1.142 -0.014 -0.918 0.180 RESID 12 (I): -3.581 0.053 0.486 -1.109 2.441 -0.348 RESID 13 (K): -1.532 -0.272 -0.669 0.374 -0.802 0.266 RESID 14 (R): -0.228 0.227 -0.425 -2.137 0.236 -0.414 RESID 15 (T): 5.093 -0.129 -0.221 1.491 -1.090 0.834 RESID 16 (N): 2.392 0.134 -0.375 -0.278 -0.203 0.061 RESID 17 (E): 1.783 0.134 -1.262 -0.574 1.670 0.484 RESID 18 (P): ----- -0.020 0.504 0.619 -0.503 ----- RESID 19 (L): 1.509 -0.009 -0.154 0.488 0.320 0.036 RESID 20 (D): -3.160 -0.009 0.639 -0.862 -0.816 -0.016 RESID 21 (K): 1.764 0.037 -0.243 -0.679 -0.543 -0.128 RESID 22 (K): 3.259 -0.006 -0.275 0.201 0.325 0.622 RESID 23 (R): -2.481 -0.260 -0.891 1.090 0.105 0.471 RESID 24 (A): -2.373 -0.041 0.830 0.049 -0.144 -0.626 RESID 25 (R): 0.940 0.087 -0.700 0.051 -0.685 0.443 RESID 26 (L): -0.211 -0.049 1.219 -0.089 -0.576 0.250 RESID 27 (I): 4.486 -0.207 -1.098 0.889 0.000 0.245 RESID 28 (Y): 0.460 0.169 1.193 -0.612 -0.667 -0.187 RESID 29 (Q): -0.606 -0.063 0.771 0.392 0.603 0.708 RESID 30 (S): 0.826 -0.212 -5.071 0.866 -0.126 -0.312 RESID 31 (R): -7.876 0.349 0.852 -2.238 0.014 -0.478 RESID 32 (K): 0.047 0.139 1.267 -0.876 -0.842 -0.231 RESID 33 (R): -4.283 0.048 0.396 -3.028 -4.717 0.863 RESID 34 (G): -3.432 ----- ----- 0.204 ----- 0.205 RESID 35 (I): ----- 0.137 -0.220 -1.343 -1.196 -0.200 RESID 36 (L): 3.437 -0.130 -0.221 0.381 0.595 -0.128 RESID 37 (E): 0.087 -0.459 0.994 2.013 -0.968 1.486 RESID 38 (T): -3.054 -0.269 -1.330 0.089 -0.321 -1.196 RESID 39 (D): 0.799 0.068 0.690 -0.434 1.083 0.472 RESID 40 (L): -0.308 -0.086 1.229 0.732 -0.051 1.002 RESID 41 (L): -1.260 0.205 -1.032 0.046 1.548 -0.096 RESID 42 (L): -2.220 0.279 0.183 -0.295 -1.043 0.665 RESID 43 (S): -0.214 -0.290 1.083 0.349 -0.303 0.226 RESID 44 (G): 0.509 ----- 0.144 0.263 ----- -0.246 RESID 45 (F): 3.219 -0.171 1.277 0.881 1.281 1.087 RESID 46 (A): -0.151 0.054 0.549 -0.099 0.217 1.251 RESID 47 (A): -2.325 -0.016 -0.281 -0.451 -0.177 -0.404 RESID 48 (K): -2.233 0.059 -0.768 -0.728 0.917 -0.286 RESID 49 (Y): -4.433 0.169 0.379 -0.781 1.977 0.044 RESID 50 (L): 1.907 0.112 1.297 1.990 -0.145 0.354 RESID 51 (K): -3.552 -0.085 -1.495 -0.106 -0.715 0.085 RESID 52 (K): 0.996 0.081 -0.664 -0.819 0.318 -0.214 RESID 53 (M): -0.415 0.040 0.118 1.056 0.702 -0.521 RESID 54 (N): -1.090 0.032 -0.944 -2.034 -2.113 0.465 RESID 55 (E): -6.732 -0.121 0.107 0.973 -0.107 -0.106 RESID 56 (E): 2.249 0.085 0.767 0.633 0.128 0.141 RESID 57 (E): 2.129 0.023 -0.081 0.679 -0.301 0.739 RESID 58 (L): -0.341 0.007 0.054 -0.318 0.502 0.443 RESID 59 (E): 0.201 0.201 0.002 -0.303 0.109 -0.260 RESID 60 (E): 0.844 0.066 -0.229 0.916 0.333 0.132 RESID 61 (Y): 2.219 -0.189 -1.297 1.058 -0.510 0.610 RESID 62 (D): -0.731 -0.001 0.032 -0.859 0.844 0.372 RESID 63 (S): -3.537 0.130 2.706 0.333 -0.615 0.275 RESID 64 (L): 6.237 -0.322 -0.570 0.842 -1.899 1.234 RESID 65 (L): -3.762 -0.141 0.350 -0.559 -0.554 0.229 RESID 66 (N): 0.859 0.040 0.555 -0.184 0.676 -0.179 RESID 67 (E): 0.060 -0.076 -0.559 -0.331 -2.611 0.403 RESID 68 (L): -1.971 -0.386 0.756 1.156 -1.411 1.144 RESID 69 (D): -3.460 0.083 1.543 1.551 0.756 -0.308 RESID 70 (W): -3.509 -0.107 -1.112 0.077 -0.782 0.786 RESID 71 (D): -1.398 -0.212 -2.552 -0.403 -1.070 -2.030 RESID 72 (I): -4.375 -0.447 -0.372 1.154 0.621 -0.356 RESID 73 (Y): -4.451 -0.067 1.492 -0.235 -0.012 -0.054 RESID 74 (Y): 3.736 -0.039 0.258 -0.307 -2.062 1.138 RESID 75 (W): 1.648 0.733 1.964 -0.742 0.255 1.397 RESID 76 (A): 0.775 -0.101 -1.247 0.767 0.660 1.020 RESID 77 (T): -3.656 0.192 -0.981 -1.372 0.781 -0.107 RESID 78 (K): -2.352 -0.581 -1.104 0.272 -2.475 0.294 RESID 79 (N): 2.966 0.303 -0.721 -5.173 -2.187 0.967 RESID 80 (F): 7.337 0.360 0.403 -3.169 1.858 -0.068 RESID 81 (K): -2.072 0.026 0.106 -0.476 -0.422 0.261 RESID 82 (T): 1.363 -0.083 -1.017 0.041 -0.831 -0.378 RESID 83 (S): -2.565 -0.008 -2.045 -1.846 -0.340 -0.707 RESID 84 (P): ----- -0.136 0.239 -0.241 -0.343 ----- RESID 85 (L): 3.276 -0.529 -0.066 0.367 0.552 -0.103 RESID 86 (P): ----- -0.060 0.040 0.011 0.117 ----- RESID 87 (D): 0.509 -0.070 0.568 -0.488 -0.625 -0.048 RESID 88 (K): -1.820 -0.112 0.084 0.590 0.990 -0.039 RESID 89 (W): -1.359 0.235 -2.133 -1.346 1.413 -0.052 RESID 90 (A): -0.867 -0.091 0.055 -0.081 -0.192 -0.230 RESID 91 (N): 0.486 -0.090 0.486 -0.423 -0.452 0.550 RESID 92 (S): -2.764 0.018 1.829 0.314 -0.135 -0.401 RESID 93 (K): 4.705 -0.032 0.691 -0.033 -0.397 0.529 RESID 94 (L): 1.772 0.142 0.496 -0.952 -0.742 0.025 RESID 95 (L): 0.017 0.142 0.181 -0.658 -0.780 0.375 RESID 96 (K): -0.098 0.290 -0.093 -0.429 -0.165 -0.163 RESID 97 (Q): 1.575 -0.133 0.541 0.958 0.441 -0.245 RESID 98 (L): 1.032 0.236 0.257 0.773 0.592 0.332 RESID 99 (Q): 0.316 0.423 0.928 -1.082 -1.268 0.372 RESID 100 (E): 0.715 0.010 -0.093 0.106 -0.166 0.294 RESID 101 (F): 1.841 0.128 0.899 0.267 0.036 0.204 RESID 102 (S): -0.511 -0.343 -0.012 0.551 -0.292 0.124 RESID 103 (E): -2.566 -0.119 -0.345 -0.455 0.218 -0.018 RESID 104 (N): -0.717 -0.198 2.095 1.390 0.195 0.231 RESID 105 (K): 0.915 0.247 1.026 0.462 1.242 0.337 RESID 106 (E): -4.220 -0.113 1.133 1.338 0.060 0.166 RESID 107 (K): 3.206 0.290 0.604 -0.908 1.555 -0.322 RESID 108 (E): 4.350 -0.049 -0.720 0.346 1.983 0.109 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 94 Average Difference: 0.209 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 101 Average Difference: -0.001 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 98 Average Difference: -0.037 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 99 Average Difference: 0.108 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 97 Average Difference: 0.118 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 95 Average Difference: -0.167 +/- 0.547 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.686 -0.044 RESID 10 (H): C 174.891 174.891 174.083 0.808 RESID 10 (H): CA 56.030 56.030 55.198 0.832 RESID 10 (H): CB 30.113 30.113 28.837 1.276 RESID 11 (M): N 121.211 121.211 122.311 -1.100 RESID 11 (M): HA 4.417 4.417 4.374 0.043 RESID 11 (M): C 175.709 175.709 176.607 -0.898 RESID 11 (M): CA 55.405 55.405 54.898 0.507 RESID 11 (M): CB 32.776 32.776 31.927 0.849 RESID 11 (M): H 8.179 8.179 7.876 0.303 RESID 12 (I): N 122.511 122.511 124.925 -2.414 RESID 12 (I): HA 4.123 4.123 4.137 -0.014 RESID 12 (I): C 175.809 175.809 176.466 -0.657 RESID 12 (I): CA 60.802 60.802 61.774 -0.972 RESID 12 (I): CB 38.531 38.531 38.462 0.069 RESID 12 (I): H 8.088 8.088 8.420 -0.332 RESID 13 (K): N 126.072 126.072 127.677 -1.605 RESID 13 (K): HA 4.328 4.328 4.394 -0.066 RESID 13 (K): C 176.108 176.108 175.618 0.490 RESID 13 (K): CA 56.053 56.053 55.782 0.271 RESID 13 (K): CB 32.915 32.915 32.296 0.619 RESID 13 (K): H 8.381 8.381 8.432 -0.051 RESID 14 (R): N 123.714 123.714 119.716 3.998 RESID 14 (R): HA 4.444 4.444 4.078 0.366 RESID 14 (R): C 176.428 176.428 174.873 1.555 RESID 14 (R): CA 55.742 55.742 56.649 -0.907 RESID 14 (R): CB 30.781 30.781 29.227 1.554 RESID 14 (R): H 8.484 8.484 8.300 0.184 RESID 15 (T): N 115.338 115.338 111.495 3.843 RESID 15 (T): HA 4.367 4.367 4.407 -0.040 RESID 15 (T): C 174.172 174.172 174.985 -0.813 RESID 15 (T): CA 61.501 61.501 61.428 0.073 RESID 15 (T): CB 69.868 69.868 69.393 0.475 RESID 15 (T): H 8.279 8.279 7.826 0.453 RESID 16 (N): N 120.727 120.727 125.585 -4.858 RESID 16 (N): HA 4.678 4.678 4.520 0.158 RESID 16 (N): C 174.482 174.482 174.491 -0.009 RESID 16 (N): CA 53.072 53.072 54.150 -1.078 RESID 16 (N): CB 38.381 38.381 39.170 -0.790 RESID 16 (N): H 8.612 8.612 8.715 -0.103 RESID 17 (E): N 123.790 123.790 125.133 -1.343 RESID 17 (E): HA 4.601 4.601 4.546 0.055 RESID 17 (E): C 173.823 173.823 174.992 -1.169 RESID 17 (E): CA 53.965 53.965 53.008 0.957 RESID 17 (E): CB 31.763 31.763 30.313 1.450 RESID 17 (E): H 8.113 8.113 8.416 -0.303 RESID 18 (P): HA 4.515 4.515 4.480 0.035 RESID 18 (P): C 177.709 177.709 177.447 0.262 RESID 18 (P): CA 62.765 62.765 62.033 0.732 RESID 18 (P): CB 32.481 32.481 32.797 -0.316 RESID 19 (L): N 123.760 123.760 121.183 2.577 RESID 19 (L): HA 4.006 4.006 4.134 -0.128 RESID 19 (L): C 178.307 178.307 178.014 0.293 RESID 19 (L): CA 58.463 58.463 57.316 1.147 RESID 19 (L): CB 41.798 41.798 41.206 0.592 RESID 19 (L): H 8.720 8.720 8.546 0.174 RESID 20 (D): N 115.650 115.650 119.248 -3.598 RESID 20 (D): HA 4.361 4.361 4.425 -0.064 RESID 20 (D): C 179.531 179.531 178.796 0.735 RESID 20 (D): CA 57.087 57.087 57.727 -0.640 RESID 20 (D): CB 39.321 39.321 40.026 -0.705 RESID 20 (D): H 8.829 8.829 8.707 0.122 RESID 21 (K): N 121.462 121.462 119.755 1.707 RESID 21 (K): HA 4.132 4.132 4.099 0.033 RESID 21 (K): C 178.421 178.421 178.586 -0.165 RESID 21 (K): CA 58.283 58.283 58.833 -0.550 RESID 21 (K): CB 31.980 31.980 32.429 -0.449 RESID 21 (K): H 7.352 7.352 8.155 -0.803 RESID 22 (K): N 123.296 123.296 121.120 2.176 RESID 22 (K): HA 3.990 3.990 4.031 -0.041 RESID 22 (K): C 178.179 178.179 178.373 -0.194 RESID 22 (K): CA 59.854 59.854 59.758 0.096 RESID 22 (K): CB 32.787 32.787 32.359 0.428 RESID 22 (K): H 8.407 8.407 7.912 0.495 RESID 23 (R): N 116.950 116.950 119.521 -2.571 RESID 23 (R): HA 3.734 3.734 4.028 -0.294 RESID 23 (R): C 177.460 177.460 178.423 -0.963 RESID 23 (R): CA 60.505 60.505 59.466 1.039 RESID 23 (R): CB 30.267 30.267 30.174 0.093 RESID 23 (R): H 8.594 8.594 8.124 0.470 RESID 24 (A): N 118.391 118.391 120.640 -2.249 RESID 24 (A): HA 4.044 4.044 4.112 -0.068 RESID 24 (A): C 180.514 180.514 179.623 0.891 RESID 24 (A): CA 55.069 55.069 54.992 0.077 RESID 24 (A): CB 17.934 17.934 18.159 -0.225 RESID 24 (A): H 7.505 7.505 8.143 -0.638 RESID 25 (R): N 120.413 120.413 119.429 0.984 RESID 25 (R): HA 4.207 4.207 4.211 -0.004 RESID 25 (R): C 178.058 178.058 178.738 -0.680 RESID 25 (R): CA 59.393 59.393 59.214 0.179 RESID 25 (R): CB 29.612 29.612 30.319 -0.707 RESID 25 (R): H 8.291 8.291 7.767 0.524 RESID 26 (L): N 119.205 119.205 119.708 -0.503 RESID 26 (L): HA 4.145 4.145 4.183 -0.038 RESID 26 (L): C 180.642 180.642 179.206 1.436 RESID 26 (L): CA 57.775 57.775 57.786 -0.011 RESID 26 (L): CB 41.700 41.700 42.242 -0.542 RESID 26 (L): H 8.305 8.305 8.302 0.003 RESID 27 (I): N 123.643 123.643 119.172 4.471 RESID 27 (I): HA 3.601 3.601 3.826 -0.225 RESID 27 (I): C 177.716 177.716 178.603 -0.887 RESID 27 (I): CA 66.152 66.152 65.225 0.927 RESID 27 (I): CB 37.841 37.841 37.806 0.035 RESID 27 (I): H 8.488 8.488 8.063 0.425 RESID 28 (Y): N 121.443 121.443 120.797 0.646 RESID 28 (Y): HA 4.215 4.215 4.119 0.096 RESID 28 (Y): C 178.656 178.656 177.162 1.494 RESID 28 (Y): CA 61.443 61.443 61.547 -0.104 RESID 28 (Y): CB 37.834 37.834 38.606 -0.772 RESID 28 (Y): H 7.832 7.832 7.906 -0.074 RESID 29 (Q): N 115.999 115.999 116.321 -0.322 RESID 29 (Q): HA 3.861 3.861 3.765 0.096 RESID 29 (Q): C 178.537 178.537 177.756 0.781 RESID 29 (Q): CA 58.197 58.197 58.194 0.003 RESID 29 (Q): CB 29.288 29.288 28.928 0.360 RESID 29 (Q): H 8.965 8.965 8.173 0.792 RESID 30 (S): N 115.599 115.599 114.233 1.366 RESID 30 (S): HA 4.100 4.100 4.219 -0.119 RESID 30 (S): C 171.004 171.004 176.088 -5.084 RESID 30 (S): CA 61.818 61.818 61.265 0.553 RESID 30 (S): CB 63.196 63.196 63.720 -0.524 RESID 30 (S): H 7.643 7.643 7.935 -0.292 RESID 31 (R): N 114.000 114.000 118.295 -4.295 RESID 31 (R): HA 4.626 4.626 4.482 0.144 RESID 31 (R): C 176.556 176.556 175.514 1.042 RESID 31 (R): CA 55.010 55.010 56.750 -1.740 RESID 31 (R): CB 30.659 30.659 30.658 0.001 RESID 31 (R): H 6.987 6.987 7.431 -0.444 RESID 32 (K): N 120.507 120.507 120.762 -0.255 RESID 32 (K): HA 4.505 4.505 4.260 0.245 RESID 32 (K): C 176.577 176.577 175.188 1.389 RESID 32 (K): CA 54.191 54.191 55.731 -1.540 RESID 32 (K): CB 31.070 31.070 32.816 -1.746 RESID 32 (K): H 7.245 7.245 6.997 0.248 RESID 33 (R): N 119.630 119.630 122.962 -3.332 RESID 33 (R): HA 4.476 4.476 4.476 0.000 RESID 33 (R): C 177.289 177.289 175.501 1.788 RESID 33 (R): CA 52.389 52.389 54.354 -1.965 RESID 33 (R): CB 27.343 27.343 32.790 -5.447 RESID 33 (R): H 8.831 8.831 8.386 0.445 RESID 34 (G): N 107.776 107.776 107.879 -0.103 RESID 34 (G): CA 45.913 45.913 45.199 0.714 RESID 34 (G): H 8.652 8.652 8.468 0.184 RESID 35 (I): HA 4.346 4.346 4.299 0.047 RESID 35 (I): C 175.624 175.624 175.255 0.369 RESID 35 (I): CA 58.004 58.004 60.051 -2.047 RESID 35 (I): CB 38.883 38.883 39.872 -0.989 RESID 35 (I): H 6.841 6.841 7.247 -0.406 RESID 36 (L): N 128.200 128.200 127.569 0.631 RESID 36 (L): HA 3.940 3.940 3.869 0.071 RESID 36 (L): C 177.994 177.994 177.499 0.495 RESID 36 (L): CA 58.018 58.018 57.599 0.419 RESID 36 (L): CB 41.883 41.883 42.158 -0.275 RESID 36 (L): H 8.518 8.518 8.677 -0.159 RESID 37 (E): N 118.515 118.515 118.007 0.508 RESID 37 (E): HA 3.540 3.540 3.862 -0.322 RESID 37 (E): C 179.332 179.332 178.465 0.867 RESID 37 (E): CA 61.507 61.507 59.595 1.912 RESID 37 (E): CB 27.735 27.735 28.492 -0.757 RESID 37 (E): H 9.964 9.964 8.288 1.676 RESID 38 (T): N 111.283 111.283 116.117 -4.834 RESID 38 (T): HA 3.867 3.867 4.047 -0.180 RESID 38 (T): C 175.061 175.061 176.242 -1.181 RESID 38 (T): CA 65.735 65.735 66.553 -0.818 RESID 38 (T): CB 67.623 67.623 68.116 -0.493 RESID 38 (T): H 6.425 6.425 7.351 -0.926 RESID 39 (D): N 124.325 124.325 123.419 0.906 RESID 39 (D): HA 4.513 4.513 4.327 0.186 RESID 39 (D): C 179.225 179.225 178.528 0.697 RESID 39 (D): CA 57.098 57.098 58.217 -1.119 RESID 39 (D): CB 41.883 41.883 40.881 1.002 RESID 39 (D): H 7.997 7.997 8.064 -0.067 RESID 40 (L): N 118.757 118.757 119.225 -0.468 RESID 40 (L): HA 4.011 4.011 4.150 -0.139 RESID 40 (L): C 180.528 180.528 179.410 1.118 RESID 40 (L): CA 58.092 58.092 57.178 0.914 RESID 40 (L): CB 41.798 41.798 41.996 -0.198 RESID 40 (L): H 8.623 8.623 7.794 0.829 RESID 41 (L): N 119.923 119.923 121.422 -1.499 RESID 41 (L): HA 4.393 4.393 4.192 0.201 RESID 41 (L): C 177.631 177.631 178.566 -0.935 RESID 41 (L): CA 58.357 58.357 58.449 -0.092 RESID 41 (L): CB 43.339 43.339 41.880 1.459 RESID 41 (L): H 7.382 7.382 7.843 -0.461 RESID 42 (L): N 115.623 115.623 117.468 -1.845 RESID 42 (L): HA 4.273 4.273 4.104 0.169 RESID 42 (L): C 179.489 179.489 179.432 0.057 RESID 42 (L): CA 57.569 57.569 57.617 -0.048 RESID 42 (L): CB 40.484 40.484 41.400 -0.916 RESID 42 (L): H 8.963 8.963 8.148 0.816 RESID 43 (S): N 115.349 115.349 115.727 -0.378 RESID 43 (S): HA 4.039 4.039 4.252 -0.213 RESID 43 (S): C 178.200 178.200 177.052 1.148 RESID 43 (S): CA 62.665 62.665 61.689 0.976 RESID 43 (S): CB 62.476 62.476 62.923 -0.447 RESID 43 (S): H 8.535 8.535 8.363 0.172 RESID 44 (G): N 110.034 110.034 109.007 1.027 RESID 44 (G): C 175.624 175.624 175.857 -0.233 RESID 44 (G): CA 47.144 47.144 47.020 0.124 RESID 44 (G): H 7.812 7.812 8.003 -0.191 RESID 45 (F): N 125.487 125.487 122.270 3.217 RESID 45 (F): HA 2.938 2.938 3.135 -0.197 RESID 45 (F): C 177.482 177.482 176.285 1.197 RESID 45 (F): CA 61.245 61.245 60.669 0.576 RESID 45 (F): CB 39.919 39.919 38.811 1.108 RESID 45 (F): H 8.542 8.542 7.813 0.729 RESID 46 (A): N 121.034 121.034 121.313 -0.279 RESID 46 (A): HA 3.732 3.732 3.709 0.023 RESID 46 (A): C 179.916 179.916 179.422 0.494 RESID 46 (A): CA 54.708 54.708 54.894 -0.186 RESID 46 (A): CB 18.097 18.097 17.988 0.109 RESID 46 (A): H 9.262 9.262 8.151 1.111 RESID 47 (A): N 117.642 117.642 119.612 -1.970 RESID 47 (A): HA 3.971 3.971 4.007 -0.036 RESID 47 (A): C 178.250 178.250 178.431 -0.181 RESID 47 (A): CA 54.383 54.383 54.705 -0.322 RESID 47 (A): CB 18.201 18.201 18.370 -0.169 RESID 47 (A): H 7.481 7.481 7.896 -0.415 RESID 48 (K): N 115.388 115.388 117.090 -1.702 RESID 48 (K): HA 4.100 4.100 4.046 0.054 RESID 48 (K): C 177.845 177.845 178.933 -1.088 RESID 48 (K): CA 57.760 57.760 58.595 -0.835 RESID 48 (K): CB 33.786 33.786 32.907 0.879 RESID 48 (K): H 7.056 7.056 7.344 -0.288 RESID 49 (Y): N 112.714 112.714 117.819 -5.105 RESID 49 (Y): HA 4.296 4.296 4.071 0.225 RESID 49 (Y): C 178.272 178.272 177.796 0.476 RESID 49 (Y): CA 60.123 60.123 60.877 -0.754 RESID 49 (Y): CB 40.260 40.260 38.050 2.210 RESID 49 (Y): H 7.941 7.941 8.091 -0.150 RESID 50 (L): N 120.890 120.890 118.132 2.758 RESID 50 (L): HA 3.975 3.975 3.904 0.071 RESID 50 (L): C 180.108 180.108 177.902 2.206 RESID 50 (L): CA 59.709 59.709 57.454 2.255 RESID 50 (L): CB 40.837 40.837 41.389 -0.552 RESID 50 (L): H 7.945 7.945 7.622 0.323 RESID 51 (K): N 115.335 115.335 116.162 -0.827 RESID 51 (K): HA 3.858 3.858 4.011 -0.153 RESID 51 (K): C 176.051 176.051 177.434 -1.383 RESID 51 (K): CA 58.805 58.805 58.215 0.590 RESID 51 (K): CB 31.507 31.507 32.495 -0.988 RESID 51 (K): H 8.463 8.463 8.068 0.395 RESID 52 (K): N 115.175 115.175 115.623 -0.448 RESID 52 (K): HA 4.410 4.410 4.182 0.228 RESID 52 (K): C 176.777 176.777 177.336 -0.559 RESID 52 (K): CA 55.085 55.085 56.887 -1.802 RESID 52 (K): CB 33.116 33.116 32.666 0.450 RESID 52 (K): H 7.232 7.232 7.478 -0.246 RESID 53 (M): N 120.127 120.127 120.301 -0.174 RESID 53 (M): HA 4.485 4.485 4.509 -0.024 RESID 53 (M): C 176.179 176.179 175.881 0.298 RESID 53 (M): CA 57.091 57.091 55.679 1.412 RESID 53 (M): CB 34.125 34.125 33.570 0.555 RESID 53 (M): H 7.175 7.175 7.752 -0.577 RESID 54 (N): N 120.819 120.819 121.022 -0.203 RESID 54 (N): HA 4.765 4.765 4.820 -0.055 RESID 54 (N): C 175.154 175.154 175.912 -0.758 RESID 54 (N): CA 50.941 50.941 51.761 -0.820 RESID 54 (N): CB 38.535 38.535 39.091 -0.556 RESID 54 (N): H 9.045 9.045 8.815 0.230 RESID 55 (E): N 116.971 116.971 118.909 -1.938 RESID 55 (E): HA 3.824 3.824 3.950 -0.126 RESID 55 (E): C 178.122 178.122 178.598 -0.476 RESID 55 (E): CA 61.252 61.252 60.837 0.414 RESID 55 (E): CB 29.669 29.669 29.312 0.357 RESID 55 (E): H 8.891 8.891 8.905 -0.014 RESID 56 (E): N 119.652 119.652 118.713 0.939 RESID 56 (E): HA 4.137 4.137 4.303 -0.166 RESID 56 (E): C 179.937 179.937 179.499 0.438 RESID 56 (E): CA 59.816 59.816 59.037 0.779 RESID 56 (E): CB 29.082 29.082 29.517 -0.435 RESID 56 (E): H 8.366 8.366 8.025 0.341 RESID 57 (E): N 122.119 122.119 119.996 2.123 RESID 57 (E): HA 4.265 4.265 4.241 0.024 RESID 57 (E): C 179.332 179.332 179.237 0.095 RESID 57 (E): CA 59.159 59.159 58.908 0.251 RESID 57 (E): CB 29.300 29.300 29.960 -0.660 RESID 57 (E): H 8.491 8.491 7.933 0.558 RESID 58 (L): N 119.424 119.424 119.479 -0.055 RESID 58 (L): HA 4.136 4.136 4.105 0.031 RESID 58 (L): C 179.218 179.218 179.228 -0.010 RESID 58 (L): CA 57.685 57.685 58.192 -0.507 RESID 58 (L): CB 41.850 41.850 41.631 0.219 RESID 58 (L): H 8.693 8.693 8.421 0.272 RESID 59 (E): N 118.813 118.813 117.835 0.978 RESID 59 (E): HA 4.300 4.300 4.110 0.190 RESID 59 (E): C 179.361 179.361 178.922 0.439 RESID 59 (E): CA 59.039 59.039 58.994 0.045 RESID 59 (E): CB 29.105 29.105 28.978 0.127 RESID 59 (E): H 8.009 8.009 8.351 -0.342 RESID 60 (E): N 121.472 121.472 121.592 -0.120 RESID 60 (E): HA 4.256 4.256 4.150 0.106 RESID 60 (E): C 178.451 178.451 178.651 -0.200 RESID 60 (E): CA 59.649 59.649 59.019 0.630 RESID 60 (E): CB 29.764 29.764 29.873 -0.109 RESID 60 (E): H 7.867 7.867 7.742 0.125 RESID 61 (Y): N 121.955 121.955 119.857 2.098 RESID 61 (Y): HA 4.134 4.134 4.316 -0.182 RESID 61 (Y): C 176.278 176.278 177.533 -1.255 RESID 61 (Y): CA 62.171 62.171 60.961 1.210 RESID 61 (Y): CB 38.190 38.190 38.762 -0.572 RESID 61 (Y): H 8.675 8.675 8.144 0.531 RESID 62 (D): N 118.314 118.314 119.326 -1.012 RESID 62 (D): HA 4.263 4.263 4.235 0.028 RESID 62 (D): C 178.464 178.464 178.538 -0.074 RESID 62 (D): CA 56.745 56.745 57.664 -0.919 RESID 62 (D): CB 41.545 41.545 40.642 0.903 RESID 62 (D): H 8.481 8.481 8.336 0.145 RESID 63 (S): N 111.380 111.380 115.117 -3.737 RESID 63 (S): HA 4.361 4.361 4.269 0.092 RESID 63 (S): C 178.763 178.763 176.121 2.642 RESID 63 (S): CA 61.824 61.824 61.475 0.349 RESID 63 (S): CB 62.830 62.830 63.464 -0.634 RESID 63 (S): H 7.779 7.779 7.791 -0.012 RESID 64 (L): N 127.444 127.444 121.101 6.343 RESID 64 (L): HA 4.056 4.056 4.117 -0.061 RESID 64 (L): C 177.688 177.688 178.229 -0.541 RESID 64 (L): CA 58.051 58.051 56.935 1.116 RESID 64 (L): CB 40.175 40.175 42.024 -1.849 RESID 64 (L): H 8.616 8.616 7.385 1.231 RESID 65 (L): N 114.503 114.503 118.897 -4.394 RESID 65 (L): HA 3.768 3.768 3.904 -0.136 RESID 65 (L): C 178.506 178.506 178.111 0.395 RESID 65 (L): CA 56.365 56.365 56.864 -0.499 RESID 65 (L): CB 40.463 40.463 41.247 -0.784 RESID 65 (L): H 7.700 7.700 7.777 -0.077 RESID 66 (N): N 116.208 116.208 114.811 1.397 RESID 66 (N): HA 4.739 4.739 4.721 0.018 RESID 66 (N): C 176.008 176.008 175.224 0.784 RESID 66 (N): CA 53.886 53.886 53.938 -0.052 RESID 66 (N): CB 39.259 39.259 38.516 0.743 RESID 66 (N): H 7.533 7.533 7.744 -0.211 RESID 67 (E): N 120.300 120.300 120.383 -0.083 RESID 67 (E): HA 4.489 4.489 4.545 -0.056 RESID 67 (E): C 175.410 175.410 175.928 -0.518 RESID 67 (E): CA 54.966 54.966 55.264 -0.298 RESID 67 (E): CB 28.420 28.420 30.952 -2.532 RESID 67 (E): H 7.948 7.948 7.423 0.525 RESID 68 (L): N 120.037 120.037 121.386 -1.349 RESID 68 (L): HA 4.130 4.130 4.309 -0.179 RESID 68 (L): C 178.720 178.720 177.721 0.999 RESID 68 (L): CA 54.706 54.706 54.632 0.074 RESID 68 (L): CB 41.508 41.508 42.125 -0.617 RESID 68 (L): H 9.451 9.451 8.414 1.037 RESID 69 (D): N 120.774 120.774 125.134 -4.360 RESID 69 (D): HA 4.177 4.177 4.099 0.078 RESID 69 (D): C 179.446 179.446 178.241 1.205 RESID 69 (D): CA 58.637 58.637 58.511 0.126 RESID 69 (D): CB 40.854 40.854 40.269 0.585 RESID 69 (D): H 8.445 8.445 8.761 -0.316 RESID 70 (W): N 117.865 117.865 119.903 -2.038 RESID 70 (W): HA 4.118 4.118 4.128 -0.010 RESID 70 (W): C 176.983 176.983 177.665 -0.682 RESID 70 (W): CA 60.103 60.103 59.652 0.451 RESID 70 (W): CB 28.391 28.391 29.212 -0.821 RESID 70 (W): H 8.809 8.809 8.001 0.808 RESID 71 (D): N 116.993 116.993 118.286 -1.293 RESID 71 (D): HA 3.862 3.862 4.039 -0.177 RESID 71 (D): C 175.218 175.218 177.489 -2.271 RESID 71 (D): CA 57.453 57.453 58.082 -0.629 RESID 71 (D): CB 38.723 38.723 39.858 -1.135 RESID 71 (D): H 6.134 6.134 8.053 -1.919 RESID 72 (I): N 115.361 115.361 119.540 -4.179 RESID 72 (I): HA 2.872 2.872 3.136 -0.264 RESID 72 (I): C 177.097 177.097 177.311 -0.214 RESID 72 (I): CA 66.119 66.119 64.935 1.184 RESID 72 (I): CB 38.279 38.279 37.613 0.666 RESID 72 (I): H 7.302 7.302 7.428 -0.126 RESID 73 (Y): N 116.121 116.121 120.384 -4.263 RESID 73 (Y): HA 3.741 3.741 3.920 -0.179 RESID 73 (Y): C 178.827 178.827 177.360 1.467 RESID 73 (Y): CA 62.150 62.150 62.105 0.045 RESID 73 (Y): CB 38.172 38.172 38.367 -0.195 RESID 73 (Y): H 7.327 7.327 7.176 0.151 RESID 74 (Y): N 121.029 121.029 118.041 2.988 RESID 74 (Y): HA 4.276 4.276 4.329 -0.053 RESID 74 (Y): C 178.165 178.165 177.687 0.478 RESID 74 (Y): CA 59.277 59.277 58.720 0.557 RESID 74 (Y): CB 35.784 35.784 37.516 -1.732 RESID 74 (Y): H 8.922 8.922 7.593 1.329 RESID 75 (W): N 121.118 121.118 118.567 2.551 RESID 75 (W): HA 4.755 4.755 4.142 0.613 RESID 75 (W): C 180.599 180.599 177.742 2.857 RESID 75 (W): CA 57.770 57.770 57.834 -0.064 RESID 75 (W): CB 28.411 28.411 28.001 0.410 RESID 75 (W): H 9.201 9.201 7.648 1.553 RESID 76 (A): N 122.129 122.129 120.603 1.526 RESID 76 (A): HA 3.956 3.956 4.229 -0.273 RESID 76 (A): C 177.546 177.546 177.874 -0.328 RESID 76 (A): CA 55.200 55.200 53.736 1.464 RESID 76 (A): CB 19.225 19.225 19.327 -0.102 RESID 76 (A): H 8.761 8.761 7.656 1.105 RESID 77 (T): N 102.584 102.584 110.347 -7.763 RESID 77 (T): HA 4.192 4.192 4.252 -0.060 RESID 77 (T): C 173.425 173.425 173.874 -0.449 RESID 77 (T): CA 60.767 60.767 60.324 0.443 RESID 77 (T): CB 69.573 69.573 70.143 -0.570 RESID 77 (T): H 7.411 7.411 7.477 -0.066 RESID 78 (K): N 116.069 116.069 117.836 -1.767 RESID 78 (K): HA 2.830 2.830 4.440 -1.610 RESID 78 (K): C 174.514 174.514 176.918 -2.404 RESID 78 (K): CA 57.242 57.242 55.877 1.365 RESID 78 (K): CB 28.333 28.333 32.135 -3.802 RESID 78 (K): H 7.420 7.420 8.273 -0.853 RESID 79 (N): N 120.318 120.318 120.555 -0.237 RESID 79 (N): HA 4.797 4.797 4.778 0.019 RESID 79 (N): C 175.581 175.581 174.579 1.002 RESID 79 (N): CA 50.595 50.595 51.719 -1.124 RESID 79 (N): CB 36.999 36.999 36.466 0.533 RESID 79 (N): H 8.828 8.828 7.712 1.116 RESID 80 (F): N 120.545 120.545 120.151 0.394 RESID 80 (F): HA 4.869 4.869 4.761 0.108 RESID 80 (F): C 177.311 177.311 177.659 -0.348 RESID 80 (F): CA 56.745 56.745 60.333 -3.588 RESID 80 (F): CB 38.211 38.211 38.855 -0.644 RESID 80 (F): H 7.581 7.581 7.531 0.050 RESID 81 (K): N 118.568 118.568 119.767 -1.199 RESID 81 (K): HA 4.061 4.061 4.062 -0.001 RESID 81 (K): C 177.845 177.845 178.040 -0.195 RESID 81 (K): CA 58.508 58.508 58.962 -0.454 RESID 81 (K): CB 32.091 32.091 32.116 -0.025 RESID 81 (K): H 7.999 7.999 8.392 -0.393 RESID 82 (T): N 111.828 111.828 114.143 -2.315 RESID 82 (T): HA 4.098 4.098 4.035 0.063 RESID 82 (T): C 174.556 174.556 175.381 -0.825 RESID 82 (T): CA 63.796 63.796 64.053 -0.257 RESID 82 (T): CB 68.509 68.509 68.955 -0.446 RESID 82 (T): H 7.419 7.419 7.456 -0.037 RESID 83 (S): N 115.546 115.546 116.934 -1.388 RESID 83 (S): HA 5.000 5.000 5.031 -0.031 RESID 83 (S): C 170.371 170.371 172.325 -1.954 RESID 83 (S): CA 54.673 54.673 56.252 -1.579 RESID 83 (S): CB 63.763 63.763 64.865 -1.102 RESID 83 (S): H 7.312 7.312 7.649 -0.337 RESID 84 (P): HA 4.555 4.555 4.789 -0.234 RESID 84 (P): C 176.855 176.855 176.929 -0.074 RESID 84 (P): CA 62.540 62.540 62.743 -0.203 RESID 84 (P): CB 32.083 32.083 32.420 -0.337 RESID 85 (L): N 125.147 125.147 124.160 0.987 RESID 85 (L): HA 3.813 3.813 4.479 -0.666 RESID 85 (L): C 175.168 175.168 175.270 -0.102 RESID 85 (L): CA 52.337 52.337 52.548 -0.211 RESID 85 (L): CB 42.360 42.360 41.532 0.828 RESID 85 (L): H 8.171 8.171 8.527 -0.356 RESID 86 (P): HA 4.508 4.508 4.611 -0.103 RESID 86 (P): C 177.111 177.111 176.783 0.328 RESID 86 (P): CA 62.261 62.261 62.368 -0.107 RESID 86 (P): CB 32.775 32.775 32.902 -0.127 RESID 87 (D): N 123.224 123.224 122.399 0.825 RESID 87 (D): HA 4.155 4.155 4.196 -0.041 RESID 87 (D): C 178.392 178.392 177.719 0.673 RESID 87 (D): CA 57.499 57.499 57.590 -0.091 RESID 87 (D): CB 40.120 40.120 40.579 -0.459 RESID 87 (D): H 8.649 8.649 8.610 0.039 RESID 88 (K): N 115.960 115.960 116.750 -0.790 RESID 88 (K): HA 3.831 3.831 3.828 0.003 RESID 88 (K): C 176.585 176.585 176.751 -0.166 RESID 88 (K): CA 58.259 58.259 58.134 0.125 RESID 88 (K): CB 31.734 31.734 31.474 0.260 RESID 88 (K): H 8.344 8.344 8.095 0.249 RESID 89 (W): N 116.821 116.821 118.526 -1.705 RESID 89 (W): HA 4.814 4.814 4.694 0.120 RESID 89 (W): C 176.329 176.329 177.953 -1.624 RESID 89 (W): CA 56.147 56.147 57.321 -1.174 RESID 89 (W): CB 31.502 31.502 30.565 0.937 RESID 89 (W): H 7.145 7.145 7.149 -0.004 RESID 90 (A): N 122.680 122.680 121.933 0.747 RESID 90 (A): HA 3.866 3.866 4.028 -0.162 RESID 90 (A): C 177.965 177.965 177.569 0.396 RESID 90 (A): CA 54.711 54.711 54.536 0.175 RESID 90 (A): CB 18.379 18.379 18.626 -0.247 RESID 90 (A): H 7.456 7.456 7.728 -0.272 RESID 91 (N): N 114.054 114.054 112.632 1.422 RESID 91 (N): HA 4.815 4.815 4.795 0.020 RESID 91 (N): C 174.727 174.727 174.800 -0.073 RESID 91 (N): CA 52.389 52.389 52.077 0.312 RESID 91 (N): CB 38.707 38.707 38.795 -0.089 RESID 91 (N): H 8.318 8.318 7.724 0.594 RESID 92 (S): N 113.359 113.359 116.786 -3.427 RESID 92 (S): HA 4.649 4.649 4.627 0.022 RESID 92 (S): C 177.033 177.033 175.107 1.926 RESID 92 (S): CA 57.599 57.599 57.451 0.148 RESID 92 (S): CB 64.454 64.454 65.694 -1.240 RESID 92 (S): H 7.255 7.255 7.699 -0.444 RESID 93 (K): N 133.672 133.672 126.658 7.014 RESID 93 (K): HA 4.130 4.130 4.235 -0.105 RESID 93 (K): C 178.763 178.763 178.253 0.510 RESID 93 (K): CA 59.129 59.129 58.844 0.285 RESID 93 (K): CB 32.083 32.083 32.462 -0.379 RESID 93 (K): H 9.608 9.608 8.835 0.773 RESID 94 (L): N 122.086 122.086 120.934 1.152 RESID 94 (L): HA 4.351 4.351 4.193 0.158 RESID 94 (L): C 178.663 178.663 178.246 0.417 RESID 94 (L): CA 57.236 57.236 58.241 -1.005 RESID 94 (L): CB 41.161 41.161 41.980 -0.819 RESID 94 (L): H 8.000 8.000 8.161 -0.161 RESID 95 (L): N 118.720 118.720 119.067 -0.347 RESID 95 (L): HA 3.925 3.925 3.918 0.007 RESID 95 (L): C 178.530 178.530 178.311 0.219 RESID 95 (L): CA 57.381 57.381 58.561 -1.180 RESID 95 (L): CB 40.924 40.924 41.586 -0.661 RESID 95 (L): H 7.997 7.997 7.669 0.328 RESID 96 (K): N 117.880 117.880 117.173 0.707 RESID 96 (K): HA 4.256 4.256 4.013 0.243 RESID 96 (K): C 179.147 179.147 179.306 -0.159 RESID 96 (K): CA 59.462 59.462 59.840 -0.378 RESID 96 (K): CB 31.920 31.920 31.968 -0.048 RESID 96 (K): H 7.341 7.341 7.569 -0.228 RESID 97 (Q): N 119.660 119.660 118.407 1.253 RESID 97 (Q): HA 4.194 4.194 4.317 -0.123 RESID 97 (Q): C 179.040 179.040 178.619 0.421 RESID 97 (Q): CA 59.082 59.082 58.367 0.715 RESID 97 (Q): CB 29.047 29.047 28.498 0.548 RESID 97 (Q): H 8.007 8.007 8.025 -0.018 RESID 98 (L): N 122.983 122.983 122.021 0.962 RESID 98 (L): HA 3.851 3.851 3.711 0.140 RESID 98 (L): C 178.841 178.841 178.739 0.102 RESID 98 (L): CA 58.081 58.081 57.687 0.394 RESID 98 (L): CB 41.896 41.896 41.426 0.470 RESID 98 (L): H 8.425 8.425 8.183 0.242 RESID 99 (Q): N 119.099 119.099 118.789 0.310 RESID 99 (Q): HA 4.640 4.640 4.233 0.407 RESID 99 (Q): C 179.660 179.660 178.904 0.756 RESID 99 (Q): CA 57.816 57.816 59.070 -1.254 RESID 99 (Q): CB 27.417 27.417 28.765 -1.348 RESID 99 (Q): H 8.594 8.594 8.232 0.362 RESID 100 (E): N 120.803 120.803 120.408 0.395 RESID 100 (E): HA 4.111 4.111 4.087 0.024 RESID 100 (E): C 178.870 178.870 179.090 -0.220 RESID 100 (E): CA 59.449 59.449 59.374 0.075 RESID 100 (E): CB 29.380 29.380 29.728 -0.348 RESID 100 (E): H 8.353 8.353 8.136 0.217 RESID 101 (F): N 120.752 120.752 120.563 0.189 RESID 101 (F): HA 4.473 4.473 4.328 0.145 RESID 101 (F): C 177.289 177.289 177.123 0.166 RESID 101 (F): CA 61.117 61.117 60.721 0.396 RESID 101 (F): CB 39.703 39.703 39.495 0.208 RESID 101 (F): H 8.544 8.544 8.603 -0.059 RESID 102 (S): N 112.889 112.889 114.397 -1.508 RESID 102 (S): HA 3.821 3.821 3.887 -0.066 RESID 102 (S): C 176.414 176.414 176.577 -0.163 RESID 102 (S): CA 61.123 61.123 61.621 -0.498 RESID 102 (S): CB 63.193 63.193 62.900 0.293 RESID 102 (S): H 8.314 8.314 8.117 0.197 RESID 103 (E): N 118.066 118.066 119.017 -0.951 RESID 103 (E): HA 4.114 4.114 4.201 -0.087 RESID 103 (E): C 177.375 177.375 178.078 -0.703 RESID 103 (E): CA 57.801 57.801 58.156 -0.355 RESID 103 (E): CB 30.026 30.026 29.605 0.421 RESID 103 (E): H 7.809 7.809 7.739 0.070 RESID 104 (N): N 117.241 117.241 117.229 0.012 RESID 104 (N): HA 4.647 4.647 4.836 -0.189 RESID 104 (N): C 175.752 175.752 174.668 1.084 RESID 104 (N): CA 53.739 53.739 53.144 0.595 RESID 104 (N): CB 38.622 38.622 38.853 -0.231 RESID 104 (N): H 7.917 7.917 7.882 0.035 RESID 105 (K): N 121.903 121.903 120.486 1.417 RESID 105 (K): HA 4.068 4.068 3.807 0.261 RESID 105 (K): C 177.311 177.311 175.983 1.328 RESID 105 (K): CA 57.374 57.374 57.154 0.221 RESID 105 (K): CB 32.037 32.037 30.415 1.622 RESID 105 (K): H 8.093 8.093 7.528 0.565 RESID 106 (E): N 119.595 119.595 121.293 -1.698 RESID 106 (E): HA 4.269 4.269 4.431 -0.162 RESID 106 (E): C 176.585 176.585 177.111 -0.526 RESID 106 (E): CA 56.691 56.691 56.743 -0.052 RESID 106 (E): CB 29.700 29.700 31.290 -1.590 RESID 106 (E): H 8.200 8.200 8.221 -0.021 RESID 107 (K): N 120.538 120.538 121.992 -1.454 RESID 107 (K): HA 4.267 4.267 4.377 -0.110 RESID 107 (K): C 176.435 176.435 176.436 -0.001 RESID 107 (K): CA 56.452 56.452 56.064 0.388 RESID 107 (K): CB 33.110 33.110 31.877 1.233 RESID 107 (K): H 7.838 7.838 8.286 -0.448 RESID 108 (E): N 122.869 122.869 123.548 -0.679 RESID 108 (E): HA 4.317 4.317 4.675 -0.358 RESID 108 (E): C 175.403 175.403 175.994 -0.591 RESID 108 (E): CA 56.565 56.565 55.526 1.039 RESID 108 (E): CB 30.057 30.057 30.968 -0.911 RESID 108 (E): H 8.313 8.313 8.271 0.042 N HA C CA CB H RESID 11 (M): -1.100 0.043 -0.898 0.507 0.849 0.303 RESID 12 (I): -2.414 -0.014 -0.657 -0.972 0.069 -0.332 RESID 13 (K): -1.605 -0.066 0.490 0.271 0.619 -0.051 RESID 14 (R): 3.998 0.366 1.555 -0.907 1.554 0.184 RESID 15 (T): 3.843 -0.040 -0.813 0.073 0.475 0.453 RESID 16 (N): -4.858 0.158 -0.009 -1.078 -0.790 -0.103 RESID 17 (E): -1.343 0.055 -1.169 0.957 1.450 -0.303 RESID 18 (P): ----- 0.035 0.262 0.732 -0.316 ----- RESID 19 (L): 2.577 -0.128 0.293 1.147 0.592 0.174 RESID 20 (D): -3.598 -0.064 0.735 -0.640 -0.705 0.122 RESID 21 (K): 1.707 0.033 -0.165 -0.550 -0.449 -0.803 RESID 22 (K): 2.176 -0.041 -0.194 0.096 0.428 0.495 RESID 23 (R): -2.571 -0.294 -0.963 1.039 0.093 0.470 RESID 24 (A): -2.249 -0.068 0.891 0.077 -0.225 -0.638 RESID 25 (R): 0.984 -0.004 -0.680 0.179 -0.707 0.524 RESID 26 (L): -0.503 -0.038 1.436 -0.011 -0.542 0.003 RESID 27 (I): 4.471 -0.225 -0.887 0.927 0.035 0.425 RESID 28 (Y): 0.646 0.096 1.494 -0.104 -0.772 -0.074 RESID 29 (Q): -0.322 0.096 0.781 0.003 0.360 0.792 RESID 30 (S): 1.366 -0.119 -5.084 0.553 -0.524 -0.292 RESID 31 (R): -4.295 0.144 1.042 -1.740 0.001 -0.444 RESID 32 (K): -0.255 0.245 1.389 -1.540 -1.746 0.248 RESID 33 (R): -3.332 0.000 1.788 -1.965 -5.447 0.445 RESID 34 (G): -0.103 ----- ----- 0.714 ----- 0.184 RESID 35 (I): ----- 0.047 0.369 -2.047 -0.989 -0.406 RESID 36 (L): 0.631 0.071 0.495 0.419 -0.275 -0.159 RESID 37 (E): 0.508 -0.322 0.867 1.912 -0.757 1.676 RESID 38 (T): -4.834 -0.180 -1.181 -0.818 -0.493 -0.926 RESID 39 (D): 0.906 0.186 0.697 -1.119 1.002 -0.067 RESID 40 (L): -0.468 -0.139 1.118 0.914 -0.198 0.829 RESID 41 (L): -1.499 0.201 -0.935 -0.092 1.459 -0.461 RESID 42 (L): -1.845 0.169 0.057 -0.048 -0.916 0.816 RESID 43 (S): -0.378 -0.213 1.148 0.976 -0.447 0.172 RESID 44 (G): 1.027 ----- -0.233 0.124 ----- -0.191 RESID 45 (F): 3.217 -0.197 1.197 0.576 1.108 0.729 RESID 46 (A): -0.279 0.023 0.494 -0.186 0.109 1.111 RESID 47 (A): -1.970 -0.036 -0.181 -0.322 -0.169 -0.415 RESID 48 (K): -1.702 0.054 -1.088 -0.835 0.879 -0.288 RESID 49 (Y): -5.105 0.225 0.476 -0.754 2.210 -0.150 RESID 50 (L): 2.758 0.071 2.206 2.255 -0.552 0.323 RESID 51 (K): -0.827 -0.153 -1.383 0.590 -0.988 0.395 RESID 52 (K): -0.448 0.228 -0.559 -1.802 0.450 -0.246 RESID 53 (M): -0.174 -0.024 0.298 1.412 0.555 -0.577 RESID 54 (N): -0.203 -0.055 -0.758 -0.820 -0.556 0.230 RESID 55 (E): -1.938 -0.126 -0.476 0.414 0.357 -0.014 RESID 56 (E): 0.939 -0.166 0.438 0.779 -0.435 0.341 RESID 57 (E): 2.123 0.024 0.095 0.251 -0.660 0.558 RESID 58 (L): -0.055 0.031 -0.010 -0.507 0.219 0.272 RESID 59 (E): 0.978 0.190 0.439 0.045 0.127 -0.342 RESID 60 (E): -0.120 0.106 -0.200 0.630 -0.109 0.125 RESID 61 (Y): 2.098 -0.182 -1.255 1.210 -0.572 0.531 RESID 62 (D): -1.012 0.028 -0.074 -0.919 0.903 0.145 RESID 63 (S): -3.737 0.092 2.642 0.349 -0.634 -0.012 RESID 64 (L): 6.343 -0.061 -0.541 1.116 -1.849 1.231 RESID 65 (L): -4.394 -0.136 0.395 -0.499 -0.784 -0.077 RESID 66 (N): 1.397 0.018 0.784 -0.052 0.743 -0.211 RESID 67 (E): -0.083 -0.056 -0.518 -0.298 -2.532 0.525 RESID 68 (L): -1.349 -0.179 0.999 0.074 -0.617 1.037 RESID 69 (D): -4.360 0.078 1.205 0.126 0.585 -0.316 RESID 70 (W): -2.038 -0.010 -0.682 0.451 -0.821 0.808 RESID 71 (D): -1.293 -0.177 -2.271 -0.629 -1.135 -1.919 RESID 72 (I): -4.179 -0.264 -0.214 1.184 0.666 -0.126 RESID 73 (Y): -4.263 -0.179 1.467 0.045 -0.195 0.151 RESID 74 (Y): 2.988 -0.053 0.478 0.557 -1.732 1.329 RESID 75 (W): 2.551 0.613 2.857 -0.064 0.410 1.553 RESID 76 (A): 1.526 -0.273 -0.328 1.464 -0.102 1.105 RESID 77 (T): -7.763 -0.060 -0.449 0.443 -0.570 -0.066 RESID 78 (K): -1.767 -1.610 -2.404 1.365 -3.802 -0.853 RESID 79 (N): -0.237 0.019 1.002 -1.124 0.533 1.116 RESID 80 (F): 0.394 0.108 -0.348 -3.588 -0.644 0.050 RESID 81 (K): -1.199 -0.001 -0.195 -0.454 -0.025 -0.393 RESID 82 (T): -2.315 0.063 -0.825 -0.257 -0.446 -0.037 RESID 83 (S): -1.388 -0.031 -1.954 -1.579 -1.102 -0.337 RESID 84 (P): ----- -0.234 -0.074 -0.203 -0.337 ----- RESID 85 (L): 0.987 -0.666 -0.102 -0.211 0.828 -0.356 RESID 86 (P): ----- -0.103 0.328 -0.107 -0.127 ----- RESID 87 (D): 0.825 -0.041 0.673 -0.091 -0.459 0.039 RESID 88 (K): -0.790 0.003 -0.166 0.125 0.260 0.249 RESID 89 (W): -1.705 0.120 -1.624 -1.174 0.937 -0.004 RESID 90 (A): 0.747 -0.162 0.396 0.175 -0.247 -0.272 RESID 91 (N): 1.422 0.020 -0.073 0.312 -0.089 0.594 RESID 92 (S): -3.427 0.022 1.926 0.148 -1.240 -0.444 RESID 93 (K): 7.014 -0.105 0.510 0.285 -0.379 0.773 RESID 94 (L): 1.152 0.158 0.417 -1.005 -0.819 -0.161 RESID 95 (L): -0.347 0.007 0.219 -1.180 -0.661 0.328 RESID 96 (K): 0.707 0.243 -0.159 -0.378 -0.048 -0.228 RESID 97 (Q): 1.253 -0.123 0.421 0.715 0.548 -0.018 RESID 98 (L): 0.962 0.140 0.102 0.394 0.470 0.242 RESID 99 (Q): 0.310 0.407 0.756 -1.254 -1.348 0.362 RESID 100 (E): 0.395 0.024 -0.220 0.075 -0.348 0.217 RESID 101 (F): 0.189 0.145 0.166 0.396 0.208 -0.059 RESID 102 (S): -1.508 -0.066 -0.163 -0.498 0.293 0.197 RESID 103 (E): -0.951 -0.087 -0.703 -0.355 0.421 0.070 RESID 104 (N): 0.012 -0.189 1.084 0.595 -0.231 0.035 RESID 105 (K): 1.417 0.261 1.328 0.221 1.622 0.565 RESID 106 (E): -1.698 -0.162 -0.526 -0.052 -1.590 -0.021 RESID 107 (K): -1.454 -0.110 -0.001 0.388 1.233 -0.448 RESID 108 (E): -0.679 -0.358 -0.591 1.039 -0.911 0.042 DATA CS_STAT_INFO N RMS: 2.461 ppm Count: 94 Average Difference: 0.370 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 101 Average Difference: 0.034 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 98 Average Difference: -0.087 +/- 1.100 ppm DATA CS_STAT_INFO CA RMS: 0.910 ppm Count: 99 Average Difference: 0.022 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 97 Average Difference: 0.198 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 95 Average Difference: -0.127 +/- 0.554 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.761 -0.119 RESID 10 (H): C 174.891 174.891 174.060 0.831 RESID 10 (H): CA 56.030 56.030 55.485 0.545 RESID 10 (H): CB 30.113 30.113 29.622 0.491 RESID 11 (M): N 121.211 121.211 123.245 -2.034 RESID 11 (M): HA 4.417 4.417 4.394 0.023 RESID 11 (M): C 175.709 175.709 176.115 -0.406 RESID 11 (M): CA 55.405 55.405 56.877 -1.472 RESID 11 (M): CB 32.776 32.776 33.073 -0.297 RESID 11 (M): H 8.179 8.179 8.615 -0.436 RESID 12 (I): N 122.511 122.511 120.944 1.567 RESID 12 (I): HA 4.123 4.123 4.039 0.084 RESID 12 (I): C 175.809 175.809 175.165 0.644 RESID 12 (I): CA 60.802 60.802 61.808 -1.006 RESID 12 (I): CB 38.531 38.531 38.255 0.276 RESID 12 (I): H 8.088 8.088 7.759 0.329 RESID 13 (K): N 126.072 126.072 124.895 1.177 RESID 13 (K): HA 4.328 4.328 4.119 0.209 RESID 13 (K): C 176.108 176.108 175.281 0.827 RESID 13 (K): CA 56.053 56.053 57.007 -0.954 RESID 13 (K): CB 32.915 32.915 32.226 0.689 RESID 13 (K): H 8.381 8.381 8.523 -0.142 RESID 14 (R): N 123.714 123.714 122.047 1.667 RESID 14 (R): HA 4.444 4.444 4.495 -0.051 RESID 14 (R): C 176.428 176.428 176.351 0.077 RESID 14 (R): CA 55.742 55.742 56.941 -1.199 RESID 14 (R): CB 30.781 30.781 31.159 -0.378 RESID 14 (R): H 8.484 8.484 8.621 -0.137 RESID 15 (T): N 115.338 115.338 108.945 6.393 RESID 15 (T): HA 4.367 4.367 4.720 -0.353 RESID 15 (T): C 174.172 174.172 174.316 -0.144 RESID 15 (T): CA 61.501 61.501 61.543 -0.042 RESID 15 (T): CB 69.868 69.868 69.956 -0.088 RESID 15 (T): H 8.279 8.279 7.692 0.587 RESID 16 (N): N 120.727 120.727 119.815 0.912 RESID 16 (N): HA 4.678 4.678 4.529 0.149 RESID 16 (N): C 174.482 174.482 173.902 0.580 RESID 16 (N): CA 53.072 53.072 54.089 -1.016 RESID 16 (N): CB 38.381 38.381 38.059 0.321 RESID 16 (N): H 8.612 8.612 8.613 -0.001 RESID 17 (E): N 123.790 123.790 117.701 6.089 RESID 17 (E): HA 4.601 4.601 4.708 -0.107 RESID 17 (E): C 173.823 173.823 173.801 0.022 RESID 17 (E): CA 53.965 53.965 54.073 -0.108 RESID 17 (E): CB 31.763 31.763 31.088 0.675 RESID 17 (E): H 8.113 8.113 7.720 0.393 RESID 18 (P): HA 4.515 4.515 4.500 0.015 RESID 18 (P): C 177.709 177.709 177.178 0.531 RESID 18 (P): CA 62.765 62.765 62.554 0.211 RESID 18 (P): CB 32.481 32.481 32.739 -0.258 RESID 19 (L): N 123.760 123.760 123.168 0.592 RESID 19 (L): HA 4.006 4.006 4.014 -0.008 RESID 19 (L): C 178.307 178.307 178.594 -0.287 RESID 19 (L): CA 58.463 58.463 58.171 0.292 RESID 19 (L): CB 41.798 41.798 41.289 0.509 RESID 19 (L): H 8.720 8.720 8.591 0.129 RESID 20 (D): N 115.650 115.650 118.920 -3.270 RESID 20 (D): HA 4.361 4.361 4.297 0.064 RESID 20 (D): C 179.531 179.531 178.427 1.104 RESID 20 (D): CA 57.087 57.087 57.715 -0.628 RESID 20 (D): CB 39.321 39.321 40.666 -1.345 RESID 20 (D): H 8.829 8.829 8.801 0.028 RESID 21 (K): N 121.462 121.462 118.860 2.602 RESID 21 (K): HA 4.132 4.132 3.994 0.138 RESID 21 (K): C 178.421 178.421 178.881 -0.460 RESID 21 (K): CA 58.283 58.283 59.177 -0.894 RESID 21 (K): CB 31.980 31.980 32.423 -0.443 RESID 21 (K): H 7.352 7.352 7.663 -0.311 RESID 22 (K): N 123.296 123.296 119.878 3.418 RESID 22 (K): HA 3.990 3.990 4.001 -0.011 RESID 22 (K): C 178.179 178.179 178.910 -0.731 RESID 22 (K): CA 59.854 59.854 59.588 0.266 RESID 22 (K): CB 32.787 32.787 32.386 0.400 RESID 22 (K): H 8.407 8.407 7.535 0.872 RESID 23 (R): N 116.950 116.950 118.108 -1.158 RESID 23 (R): HA 3.734 3.734 3.946 -0.212 RESID 23 (R): C 177.460 177.460 178.481 -1.021 RESID 23 (R): CA 60.505 60.505 59.679 0.826 RESID 23 (R): CB 30.267 30.267 30.041 0.226 RESID 23 (R): H 8.594 8.594 8.149 0.445 RESID 24 (A): N 118.391 118.391 121.279 -2.888 RESID 24 (A): HA 4.044 4.044 4.000 0.044 RESID 24 (A): C 180.514 180.514 179.347 1.167 RESID 24 (A): CA 55.069 55.069 55.357 -0.288 RESID 24 (A): CB 17.934 17.934 18.388 -0.454 RESID 24 (A): H 7.505 7.505 8.148 -0.643 RESID 25 (R): N 120.413 120.413 119.231 1.182 RESID 25 (R): HA 4.207 4.207 4.150 0.057 RESID 25 (R): C 178.058 178.058 178.703 -0.645 RESID 25 (R): CA 59.393 59.393 59.294 0.099 RESID 25 (R): CB 29.612 29.612 30.342 -0.730 RESID 25 (R): H 8.291 8.291 7.901 0.390 RESID 26 (L): N 119.205 119.205 119.724 -0.519 RESID 26 (L): HA 4.145 4.145 4.231 -0.086 RESID 26 (L): C 180.642 180.642 179.440 1.202 RESID 26 (L): CA 57.775 57.775 57.822 -0.047 RESID 26 (L): CB 41.700 41.700 42.201 -0.501 RESID 26 (L): H 8.305 8.305 7.927 0.378 RESID 27 (I): N 123.643 123.643 119.299 4.344 RESID 27 (I): HA 3.601 3.601 3.841 -0.240 RESID 27 (I): C 177.716 177.716 178.654 -0.938 RESID 27 (I): CA 66.152 66.152 65.415 0.737 RESID 27 (I): CB 37.841 37.841 37.891 -0.050 RESID 27 (I): H 8.488 8.488 8.403 0.085 RESID 28 (Y): N 121.443 121.443 120.439 1.004 RESID 28 (Y): HA 4.215 4.215 4.006 0.209 RESID 28 (Y): C 178.656 178.656 177.628 1.028 RESID 28 (Y): CA 61.443 61.443 61.998 -0.555 RESID 28 (Y): CB 37.834 37.834 38.421 -0.587 RESID 28 (Y): H 7.832 7.832 7.873 -0.041 RESID 29 (Q): N 115.999 115.999 116.183 -0.184 RESID 29 (Q): HA 3.861 3.861 3.800 0.061 RESID 29 (Q): C 178.537 178.537 177.931 0.606 RESID 29 (Q): CA 58.197 58.197 58.191 0.006 RESID 29 (Q): CB 29.288 29.288 28.753 0.535 RESID 29 (Q): H 8.965 8.965 8.104 0.861 RESID 30 (S): N 115.599 115.599 113.178 2.421 RESID 30 (S): HA 4.100 4.100 4.193 -0.093 RESID 30 (S): C 171.004 171.004 176.117 -5.113 RESID 30 (S): CA 61.818 61.818 60.795 1.023 RESID 30 (S): CB 63.196 63.196 63.439 -0.243 RESID 30 (S): H 7.643 7.643 7.783 -0.140 RESID 31 (R): N 114.000 114.000 119.546 -5.546 RESID 31 (R): HA 4.626 4.626 4.275 0.351 RESID 31 (R): C 176.556 176.556 176.350 0.206 RESID 31 (R): CA 55.010 55.010 56.776 -1.766 RESID 31 (R): CB 30.659 30.659 30.729 -0.070 RESID 31 (R): H 6.987 6.987 7.340 -0.353 RESID 32 (K): N 120.507 120.507 121.313 -0.806 RESID 32 (K): HA 4.505 4.505 4.188 0.317 RESID 32 (K): C 176.577 176.577 175.938 0.639 RESID 32 (K): CA 54.191 54.191 55.413 -1.222 RESID 32 (K): CB 31.070 31.070 31.251 -0.181 RESID 32 (K): H 7.245 7.245 7.440 -0.195 RESID 33 (R): N 119.630 119.630 122.657 -3.027 RESID 33 (R): HA 4.476 4.476 4.458 0.018 RESID 33 (R): C 177.289 177.289 176.173 1.116 RESID 33 (R): CA 52.389 52.389 54.141 -1.752 RESID 33 (R): CB 27.343 27.343 32.120 -4.777 RESID 33 (R): H 8.831 8.831 7.844 0.987 RESID 34 (G): N 107.776 107.776 109.484 -1.708 RESID 34 (G): CA 45.913 45.913 46.236 -0.324 RESID 34 (G): H 8.652 8.652 8.467 0.185 RESID 35 (I): HA 4.346 4.346 4.207 0.139 RESID 35 (I): C 175.624 175.624 175.887 -0.263 RESID 35 (I): CA 58.004 58.004 59.832 -1.828 RESID 35 (I): CB 38.883 38.883 39.553 -0.671 RESID 35 (I): H 6.841 6.841 7.303 -0.462 RESID 36 (L): N 128.200 128.200 125.348 2.852 RESID 36 (L): HA 3.940 3.940 4.133 -0.193 RESID 36 (L): C 177.994 177.994 178.558 -0.564 RESID 36 (L): CA 58.018 58.018 56.160 1.858 RESID 36 (L): CB 41.883 41.883 40.242 1.641 RESID 36 (L): H 8.518 8.518 8.726 -0.208 RESID 37 (E): N 118.515 118.515 118.836 -0.321 RESID 37 (E): HA 3.540 3.540 3.783 -0.243 RESID 37 (E): C 179.332 179.332 178.683 0.649 RESID 37 (E): CA 61.507 61.507 59.479 2.028 RESID 37 (E): CB 27.735 27.735 28.689 -0.954 RESID 37 (E): H 9.964 9.964 8.427 1.537 RESID 38 (T): N 111.283 111.283 114.653 -3.370 RESID 38 (T): HA 3.867 3.867 3.829 0.038 RESID 38 (T): C 175.061 175.061 175.607 -0.546 RESID 38 (T): CA 65.735 65.735 66.030 -0.295 RESID 38 (T): CB 67.623 67.623 68.278 -0.655 RESID 38 (T): H 6.425 6.425 7.386 -0.961 RESID 39 (D): N 124.325 124.325 123.254 1.071 RESID 39 (D): HA 4.513 4.513 4.277 0.236 RESID 39 (D): C 179.225 179.225 178.146 1.079 RESID 39 (D): CA 57.098 57.098 57.452 -0.354 RESID 39 (D): CB 41.883 41.883 40.886 0.997 RESID 39 (D): H 7.997 7.997 7.365 0.632 RESID 40 (L): N 118.757 118.757 118.953 -0.196 RESID 40 (L): HA 4.011 4.011 4.046 -0.035 RESID 40 (L): C 180.528 180.528 180.052 0.476 RESID 40 (L): CA 58.092 58.092 57.180 0.912 RESID 40 (L): CB 41.798 41.798 41.693 0.105 RESID 40 (L): H 8.623 8.623 7.626 0.997 RESID 41 (L): N 119.923 119.923 121.429 -1.506 RESID 41 (L): HA 4.393 4.393 4.242 0.151 RESID 41 (L): C 177.631 177.631 178.143 -0.512 RESID 41 (L): CA 58.357 58.357 57.998 0.359 RESID 41 (L): CB 43.339 43.339 42.108 1.231 RESID 41 (L): H 7.382 7.382 7.229 0.153 RESID 42 (L): N 115.623 115.623 117.790 -2.167 RESID 42 (L): HA 4.273 4.273 4.114 0.159 RESID 42 (L): C 179.489 179.489 179.344 0.145 RESID 42 (L): CA 57.569 57.569 57.648 -0.079 RESID 42 (L): CB 40.484 40.484 41.331 -0.847 RESID 42 (L): H 8.963 8.963 8.294 0.669 RESID 43 (S): N 115.349 115.349 115.515 -0.166 RESID 43 (S): HA 4.039 4.039 4.233 -0.194 RESID 43 (S): C 178.200 178.200 176.786 1.414 RESID 43 (S): CA 62.665 62.665 61.943 0.722 RESID 43 (S): CB 62.476 62.476 62.935 -0.459 RESID 43 (S): H 8.535 8.535 8.619 -0.084 RESID 44 (G): N 110.034 110.034 109.074 0.960 RESID 44 (G): C 175.624 175.624 176.125 -0.501 RESID 44 (G): CA 47.144 47.144 46.974 0.170 RESID 44 (G): H 7.812 7.812 7.858 -0.046 RESID 45 (F): N 125.487 125.487 122.707 2.780 RESID 45 (F): HA 2.938 2.938 3.429 -0.491 RESID 45 (F): C 177.482 177.482 176.319 1.163 RESID 45 (F): CA 61.245 61.245 60.618 0.627 RESID 45 (F): CB 39.919 39.919 39.026 0.893 RESID 45 (F): H 8.542 8.542 7.965 0.577 RESID 46 (A): N 121.034 121.034 121.644 -0.610 RESID 46 (A): HA 3.732 3.732 3.771 -0.039 RESID 46 (A): C 179.916 179.916 179.085 0.831 RESID 46 (A): CA 54.708 54.708 54.749 -0.041 RESID 46 (A): CB 18.097 18.097 18.213 -0.116 RESID 46 (A): H 9.262 9.262 8.139 1.123 RESID 47 (A): N 117.642 117.642 120.507 -2.865 RESID 47 (A): HA 3.971 3.971 4.045 -0.074 RESID 47 (A): C 178.250 178.250 178.802 -0.552 RESID 47 (A): CA 54.383 54.383 54.534 -0.151 RESID 47 (A): CB 18.201 18.201 18.503 -0.302 RESID 47 (A): H 7.481 7.481 7.957 -0.476 RESID 48 (K): N 115.388 115.388 118.009 -2.621 RESID 48 (K): HA 4.100 4.100 4.085 0.015 RESID 48 (K): C 177.845 177.845 178.507 -0.662 RESID 48 (K): CA 57.760 57.760 58.349 -0.589 RESID 48 (K): CB 33.786 33.786 33.146 0.640 RESID 48 (K): H 7.056 7.056 7.463 -0.407 RESID 49 (Y): N 112.714 112.714 117.292 -4.578 RESID 49 (Y): HA 4.296 4.296 4.070 0.226 RESID 49 (Y): C 178.272 178.272 178.342 -0.070 RESID 49 (Y): CA 60.123 60.123 61.079 -0.956 RESID 49 (Y): CB 40.260 40.260 38.140 2.120 RESID 49 (Y): H 7.941 7.941 7.905 0.036 RESID 50 (L): N 120.890 120.890 117.961 2.929 RESID 50 (L): HA 3.975 3.975 3.912 0.063 RESID 50 (L): C 180.108 180.108 177.990 2.118 RESID 50 (L): CA 59.709 59.709 56.745 2.964 RESID 50 (L): CB 40.837 40.837 41.349 -0.512 RESID 50 (L): H 7.945 7.945 7.593 0.352 RESID 51 (K): N 115.335 115.335 116.995 -1.660 RESID 51 (K): HA 3.858 3.858 4.026 -0.168 RESID 51 (K): C 176.051 176.051 177.366 -1.315 RESID 51 (K): CA 58.805 58.805 58.175 0.630 RESID 51 (K): CB 31.507 31.507 32.065 -0.558 RESID 51 (K): H 8.463 8.463 7.964 0.499 RESID 52 (K): N 115.175 115.175 115.123 0.052 RESID 52 (K): HA 4.410 4.410 4.369 0.041 RESID 52 (K): C 176.777 176.777 176.204 0.573 RESID 52 (K): CA 55.085 55.085 55.606 -0.521 RESID 52 (K): CB 33.116 33.116 33.668 -0.552 RESID 52 (K): H 7.232 7.232 7.635 -0.403 RESID 53 (M): N 120.127 120.127 121.629 -1.502 RESID 53 (M): HA 4.485 4.485 4.309 0.176 RESID 53 (M): C 176.179 176.179 174.922 1.257 RESID 53 (M): CA 57.091 57.091 56.022 1.069 RESID 53 (M): CB 34.125 34.125 34.265 -0.140 RESID 53 (M): H 7.175 7.175 7.480 -0.305 RESID 54 (N): N 120.819 120.819 125.833 -5.014 RESID 54 (N): HA 4.765 4.765 4.972 -0.207 RESID 54 (N): C 175.154 175.154 176.011 -0.857 RESID 54 (N): CA 50.941 50.941 52.771 -1.830 RESID 54 (N): CB 38.535 38.535 40.477 -1.942 RESID 54 (N): H 9.045 9.045 8.859 0.186 RESID 55 (E): N 116.971 116.971 121.504 -4.533 RESID 55 (E): HA 3.824 3.824 3.960 -0.136 RESID 55 (E): C 178.122 178.122 178.270 -0.148 RESID 55 (E): CA 61.252 61.252 60.583 0.669 RESID 55 (E): CB 29.669 29.669 29.487 0.182 RESID 55 (E): H 8.891 8.891 8.952 -0.061 RESID 56 (E): N 119.652 119.652 117.832 1.820 RESID 56 (E): HA 4.137 4.137 4.042 0.095 RESID 56 (E): C 179.937 179.937 179.112 0.825 RESID 56 (E): CA 59.816 59.816 59.250 0.566 RESID 56 (E): CB 29.082 29.082 28.816 0.266 RESID 56 (E): H 8.366 8.366 8.920 -0.554 RESID 57 (E): N 122.119 122.119 119.892 2.227 RESID 57 (E): HA 4.265 4.265 4.259 0.006 RESID 57 (E): C 179.332 179.332 179.287 0.045 RESID 57 (E): CA 59.159 59.159 58.265 0.894 RESID 57 (E): CB 29.300 29.300 29.567 -0.267 RESID 57 (E): H 8.491 8.491 7.700 0.791 RESID 58 (L): N 119.424 119.424 120.248 -0.824 RESID 58 (L): HA 4.136 4.136 4.196 -0.060 RESID 58 (L): C 179.218 179.218 179.408 -0.190 RESID 58 (L): CA 57.685 57.685 57.769 -0.084 RESID 58 (L): CB 41.850 41.850 41.590 0.259 RESID 58 (L): H 8.693 8.693 8.090 0.603 RESID 59 (E): N 118.813 118.813 118.623 0.190 RESID 59 (E): HA 4.300 4.300 4.065 0.235 RESID 59 (E): C 179.361 179.361 179.164 0.197 RESID 59 (E): CA 59.039 59.039 59.471 -0.432 RESID 59 (E): CB 29.105 29.105 28.808 0.297 RESID 59 (E): H 8.009 8.009 8.348 -0.339 RESID 60 (E): N 121.472 121.472 120.323 1.149 RESID 60 (E): HA 4.256 4.256 4.157 0.099 RESID 60 (E): C 178.451 178.451 178.913 -0.462 RESID 60 (E): CA 59.649 59.649 58.831 0.818 RESID 60 (E): CB 29.764 29.764 29.797 -0.033 RESID 60 (E): H 7.867 7.867 7.906 -0.039 RESID 61 (Y): N 121.955 121.955 120.039 1.916 RESID 61 (Y): HA 4.134 4.134 4.330 -0.196 RESID 61 (Y): C 176.278 176.278 177.532 -1.254 RESID 61 (Y): CA 62.171 62.171 61.352 0.819 RESID 61 (Y): CB 38.190 38.190 38.778 -0.588 RESID 61 (Y): H 8.675 8.675 8.292 0.383 RESID 62 (D): N 118.314 118.314 119.222 -0.908 RESID 62 (D): HA 4.263 4.263 4.298 -0.035 RESID 62 (D): C 178.464 178.464 178.527 -0.063 RESID 62 (D): CA 56.745 56.745 57.620 -0.875 RESID 62 (D): CB 41.545 41.545 40.796 0.749 RESID 62 (D): H 8.481 8.481 8.163 0.318 RESID 63 (S): N 111.380 111.380 115.385 -4.005 RESID 63 (S): HA 4.361 4.361 4.227 0.134 RESID 63 (S): C 178.763 178.763 176.304 2.459 RESID 63 (S): CA 61.824 61.824 61.966 -0.142 RESID 63 (S): CB 62.830 62.830 63.331 -0.501 RESID 63 (S): H 7.779 7.779 7.804 -0.025 RESID 64 (L): N 127.444 127.444 121.867 5.577 RESID 64 (L): HA 4.056 4.056 4.261 -0.205 RESID 64 (L): C 177.688 177.688 178.327 -0.639 RESID 64 (L): CA 58.051 58.051 57.510 0.541 RESID 64 (L): CB 40.175 40.175 41.864 -1.689 RESID 64 (L): H 8.616 8.616 7.482 1.134 RESID 65 (L): N 114.503 114.503 119.357 -4.854 RESID 65 (L): HA 3.768 3.768 3.802 -0.034 RESID 65 (L): C 178.506 178.506 178.809 -0.303 RESID 65 (L): CA 56.365 56.365 57.600 -1.235 RESID 65 (L): CB 40.463 40.463 40.853 -0.390 RESID 65 (L): H 7.700 7.700 7.467 0.233 RESID 66 (N): N 116.208 116.208 116.066 0.142 RESID 66 (N): HA 4.739 4.739 4.564 0.175 RESID 66 (N): C 176.008 176.008 175.823 0.185 RESID 66 (N): CA 53.886 53.886 54.419 -0.533 RESID 66 (N): CB 39.259 39.259 38.820 0.439 RESID 66 (N): H 7.533 7.533 7.745 -0.212 RESID 67 (E): N 120.300 120.300 120.270 0.030 RESID 67 (E): HA 4.489 4.489 4.517 -0.028 RESID 67 (E): C 175.410 175.410 175.835 -0.425 RESID 67 (E): CA 54.966 54.966 55.568 -0.602 RESID 67 (E): CB 28.420 28.420 30.610 -2.190 RESID 67 (E): H 7.948 7.948 7.523 0.425 RESID 68 (L): N 120.037 120.037 120.990 -0.953 RESID 68 (L): HA 4.130 4.130 4.431 -0.301 RESID 68 (L): C 178.720 178.720 177.573 1.147 RESID 68 (L): CA 54.706 54.706 54.214 0.492 RESID 68 (L): CB 41.508 41.508 42.509 -1.001 RESID 68 (L): H 9.451 9.451 8.364 1.087 RESID 69 (D): N 120.774 120.774 124.067 -3.293 RESID 69 (D): HA 4.177 4.177 4.100 0.077 RESID 69 (D): C 179.446 179.446 178.010 1.436 RESID 69 (D): CA 58.637 58.637 57.245 1.392 RESID 69 (D): CB 40.854 40.854 39.898 0.956 RESID 69 (D): H 8.445 8.445 8.667 -0.222 RESID 70 (W): N 117.865 117.865 120.156 -2.291 RESID 70 (W): HA 4.118 4.118 3.953 0.165 RESID 70 (W): C 176.983 176.983 178.062 -1.079 RESID 70 (W): CA 60.103 60.103 60.256 -0.153 RESID 70 (W): CB 28.391 28.391 29.149 -0.758 RESID 70 (W): H 8.809 8.809 7.818 0.991 RESID 71 (D): N 116.993 116.993 118.230 -1.237 RESID 71 (D): HA 3.862 3.862 3.937 -0.075 RESID 71 (D): C 175.218 175.218 177.758 -2.540 RESID 71 (D): CA 57.453 57.453 57.645 -0.192 RESID 71 (D): CB 38.723 38.723 39.765 -1.042 RESID 71 (D): H 6.134 6.134 7.496 -1.362 RESID 72 (I): N 115.361 115.361 120.019 -4.658 RESID 72 (I): HA 2.872 2.872 3.360 -0.488 RESID 72 (I): C 177.097 177.097 177.550 -0.453 RESID 72 (I): CA 66.119 66.119 64.958 1.161 RESID 72 (I): CB 38.279 38.279 37.700 0.579 RESID 72 (I): H 7.302 7.302 7.619 -0.317 RESID 73 (Y): N 116.121 116.121 120.113 -3.992 RESID 73 (Y): HA 3.741 3.741 3.929 -0.188 RESID 73 (Y): C 178.827 178.827 177.586 1.241 RESID 73 (Y): CA 62.150 62.150 61.691 0.459 RESID 73 (Y): CB 38.172 38.172 38.228 -0.056 RESID 73 (Y): H 7.327 7.327 7.573 -0.246 RESID 74 (Y): N 121.029 121.029 118.326 2.703 RESID 74 (Y): HA 4.276 4.276 4.166 0.110 RESID 74 (Y): C 178.165 178.165 177.546 0.619 RESID 74 (Y): CA 59.277 59.277 58.855 0.422 RESID 74 (Y): CB 35.784 35.784 37.385 -1.601 RESID 74 (Y): H 8.922 8.922 7.552 1.370 RESID 75 (W): N 121.118 121.118 118.517 2.601 RESID 75 (W): HA 4.755 4.755 4.126 0.629 RESID 75 (W): C 180.599 180.599 177.579 3.020 RESID 75 (W): CA 57.770 57.770 57.969 -0.199 RESID 75 (W): CB 28.411 28.411 28.095 0.316 RESID 75 (W): H 9.201 9.201 7.601 1.600 RESID 76 (A): N 122.129 122.129 120.358 1.771 RESID 76 (A): HA 3.956 3.956 4.256 -0.300 RESID 76 (A): C 177.546 177.546 177.686 -0.140 RESID 76 (A): CA 55.200 55.200 53.561 1.639 RESID 76 (A): CB 19.225 19.225 19.497 -0.272 RESID 76 (A): H 8.761 8.761 7.562 1.199 RESID 77 (T): N 102.584 102.584 109.909 -7.325 RESID 77 (T): HA 4.192 4.192 4.276 -0.084 RESID 77 (T): C 173.425 173.425 174.862 -1.437 RESID 77 (T): CA 60.767 60.767 59.420 1.347 RESID 77 (T): CB 69.573 69.573 70.285 -0.712 RESID 77 (T): H 7.411 7.411 7.520 -0.109 RESID 78 (K): N 116.069 116.069 122.414 -6.345 RESID 78 (K): HA 2.830 2.830 4.411 -1.581 RESID 78 (K): C 174.514 174.514 175.344 -0.830 RESID 78 (K): CA 57.242 57.242 55.629 1.613 RESID 78 (K): CB 28.333 28.333 30.263 -1.930 RESID 78 (K): H 7.420 7.420 8.528 -1.108 RESID 79 (N): N 120.318 120.318 118.915 1.403 RESID 79 (N): HA 4.797 4.797 4.834 -0.037 RESID 79 (N): C 175.581 175.581 175.041 0.540 RESID 79 (N): CA 50.595 50.595 52.272 -1.677 RESID 79 (N): CB 36.999 36.999 38.990 -1.991 RESID 79 (N): H 8.828 8.828 7.595 1.233 RESID 80 (F): N 120.545 120.545 121.377 -0.832 RESID 80 (F): HA 4.869 4.869 4.705 0.164 RESID 80 (F): C 177.311 177.311 177.342 -0.031 RESID 80 (F): CA 56.745 56.745 61.333 -4.588 RESID 80 (F): CB 38.211 38.211 38.952 -0.741 RESID 80 (F): H 7.581 7.581 8.388 -0.807 RESID 81 (K): N 118.568 118.568 118.474 0.094 RESID 81 (K): HA 4.061 4.061 4.259 -0.198 RESID 81 (K): C 177.845 177.845 177.242 0.603 RESID 81 (K): CA 58.508 58.508 58.646 -0.138 RESID 81 (K): CB 32.091 32.091 31.625 0.466 RESID 81 (K): H 7.999 7.999 8.541 -0.542 RESID 82 (T): N 111.828 111.828 115.080 -3.252 RESID 82 (T): HA 4.098 4.098 4.063 0.035 RESID 82 (T): C 174.556 174.556 175.344 -0.788 RESID 82 (T): CA 63.796 63.796 63.990 -0.194 RESID 82 (T): CB 68.509 68.509 69.073 -0.564 RESID 82 (T): H 7.419 7.419 7.415 0.004 RESID 83 (S): N 115.546 115.546 117.450 -1.904 RESID 83 (S): HA 5.000 5.000 5.068 -0.068 RESID 83 (S): C 170.371 170.371 172.588 -2.217 RESID 83 (S): CA 54.673 54.673 56.204 -1.531 RESID 83 (S): CB 63.763 63.763 64.737 -0.974 RESID 83 (S): H 7.312 7.312 7.675 -0.363 RESID 84 (P): HA 4.555 4.555 4.775 -0.220 RESID 84 (P): C 176.855 176.855 177.301 -0.446 RESID 84 (P): CA 62.540 62.540 62.831 -0.291 RESID 84 (P): CB 32.083 32.083 32.317 -0.234 RESID 85 (L): N 125.147 125.147 125.450 -0.303 RESID 85 (L): HA 3.813 3.813 4.127 -0.314 RESID 85 (L): C 175.168 175.168 175.421 -0.253 RESID 85 (L): CA 52.337 52.337 52.762 -0.425 RESID 85 (L): CB 42.360 42.360 41.476 0.884 RESID 85 (L): H 8.171 8.171 8.585 -0.414 RESID 86 (P): HA 4.508 4.508 4.691 -0.183 RESID 86 (P): C 177.111 177.111 176.670 0.441 RESID 86 (P): CA 62.261 62.261 61.796 0.465 RESID 86 (P): CB 32.775 32.775 33.042 -0.267 RESID 87 (D): N 123.224 123.224 120.960 2.264 RESID 87 (D): HA 4.155 4.155 4.202 -0.047 RESID 87 (D): C 178.392 178.392 177.796 0.596 RESID 87 (D): CA 57.499 57.499 57.907 -0.408 RESID 87 (D): CB 40.120 40.120 40.544 -0.424 RESID 87 (D): H 8.649 8.649 8.596 0.053 RESID 88 (K): N 115.960 115.960 116.591 -0.631 RESID 88 (K): HA 3.831 3.831 3.844 -0.013 RESID 88 (K): C 176.585 176.585 176.486 0.099 RESID 88 (K): CA 58.259 58.259 58.262 -0.003 RESID 88 (K): CB 31.734 31.734 31.485 0.249 RESID 88 (K): H 8.344 8.344 8.274 0.070 RESID 89 (W): N 116.821 116.821 117.435 -0.614 RESID 89 (W): HA 4.814 4.814 4.728 0.086 RESID 89 (W): C 176.329 176.329 178.626 -2.297 RESID 89 (W): CA 56.147 56.147 56.976 -0.829 RESID 89 (W): CB 31.502 31.502 30.704 0.798 RESID 89 (W): H 7.145 7.145 7.176 -0.031 RESID 90 (A): N 122.680 122.680 124.023 -1.343 RESID 90 (A): HA 3.866 3.866 3.971 -0.105 RESID 90 (A): C 177.965 177.965 177.573 0.392 RESID 90 (A): CA 54.711 54.711 54.905 -0.194 RESID 90 (A): CB 18.379 18.379 18.452 -0.073 RESID 90 (A): H 7.456 7.456 7.731 -0.275 RESID 91 (N): N 114.054 114.054 113.273 0.781 RESID 91 (N): HA 4.815 4.815 4.767 0.048 RESID 91 (N): C 174.727 174.727 175.813 -1.086 RESID 91 (N): CA 52.389 52.389 52.404 -0.015 RESID 91 (N): CB 38.707 38.707 39.162 -0.455 RESID 91 (N): H 8.318 8.318 7.666 0.652 RESID 92 (S): N 113.359 113.359 116.658 -3.299 RESID 92 (S): HA 4.649 4.649 4.516 0.133 RESID 92 (S): C 177.033 177.033 175.366 1.667 RESID 92 (S): CA 57.599 57.599 59.521 -1.922 RESID 92 (S): CB 64.454 64.454 64.392 0.062 RESID 92 (S): H 7.255 7.255 7.659 -0.404 RESID 93 (K): N 133.672 133.672 126.207 7.465 RESID 93 (K): HA 4.130 4.130 4.167 -0.037 RESID 93 (K): C 178.763 178.763 179.050 -0.287 RESID 93 (K): CA 59.129 59.129 58.783 0.346 RESID 93 (K): CB 32.083 32.083 32.367 -0.284 RESID 93 (K): H 9.608 9.608 8.578 1.030 RESID 94 (L): N 122.086 122.086 121.062 1.024 RESID 94 (L): HA 4.351 4.351 4.179 0.172 RESID 94 (L): C 178.663 178.663 178.251 0.412 RESID 94 (L): CA 57.236 57.236 58.454 -1.218 RESID 94 (L): CB 41.161 41.161 42.019 -0.858 RESID 94 (L): H 8.000 8.000 8.424 -0.424 RESID 95 (L): N 118.720 118.720 117.945 0.775 RESID 95 (L): HA 3.925 3.925 3.922 0.003 RESID 95 (L): C 178.530 178.530 178.265 0.265 RESID 95 (L): CA 57.381 57.381 58.327 -0.946 RESID 95 (L): CB 40.924 40.924 41.681 -0.757 RESID 95 (L): H 7.997 7.997 8.430 -0.433 RESID 96 (K): N 117.880 117.880 117.580 0.300 RESID 96 (K): HA 4.256 4.256 4.039 0.217 RESID 96 (K): C 179.147 179.147 179.321 -0.174 RESID 96 (K): CA 59.462 59.462 59.582 -0.120 RESID 96 (K): CB 31.920 31.920 32.011 -0.091 RESID 96 (K): H 7.341 7.341 7.701 -0.360 RESID 97 (Q): N 119.660 119.660 118.719 0.941 RESID 97 (Q): HA 4.194 4.194 4.278 -0.084 RESID 97 (Q): C 179.040 179.040 178.697 0.343 RESID 97 (Q): CA 59.082 59.082 58.420 0.662 RESID 97 (Q): CB 29.047 29.047 28.422 0.625 RESID 97 (Q): H 8.007 8.007 7.973 0.034 RESID 98 (L): N 122.983 122.983 121.219 1.764 RESID 98 (L): HA 3.851 3.851 3.771 0.080 RESID 98 (L): C 178.841 178.841 178.829 0.012 RESID 98 (L): CA 58.081 58.081 57.441 0.640 RESID 98 (L): CB 41.896 41.896 41.353 0.543 RESID 98 (L): H 8.425 8.425 8.108 0.317 RESID 99 (Q): N 119.099 119.099 119.068 0.031 RESID 99 (Q): HA 4.640 4.640 4.273 0.367 RESID 99 (Q): C 179.660 179.660 178.847 0.813 RESID 99 (Q): CA 57.816 57.816 59.279 -1.462 RESID 99 (Q): CB 27.417 27.417 28.908 -1.491 RESID 99 (Q): H 8.594 8.594 8.374 0.220 RESID 100 (E): N 120.803 120.803 118.370 2.433 RESID 100 (E): HA 4.111 4.111 4.203 -0.092 RESID 100 (E): C 178.870 178.870 178.617 0.253 RESID 100 (E): CA 59.449 59.449 58.653 0.796 RESID 100 (E): CB 29.380 29.380 29.750 -0.370 RESID 100 (E): H 8.353 8.353 7.764 0.589 RESID 101 (F): N 120.752 120.752 120.397 0.355 RESID 101 (F): HA 4.473 4.473 4.457 0.016 RESID 101 (F): C 177.289 177.289 177.457 -0.168 RESID 101 (F): CA 61.117 61.117 60.555 0.562 RESID 101 (F): CB 39.703 39.703 39.946 -0.243 RESID 101 (F): H 8.544 8.544 8.132 0.412 RESID 102 (S): N 112.889 112.889 115.592 -2.703 RESID 102 (S): HA 3.821 3.821 4.056 -0.235 RESID 102 (S): C 176.414 176.414 177.084 -0.670 RESID 102 (S): CA 61.123 61.123 61.671 -0.548 RESID 102 (S): CB 63.193 63.193 62.961 0.232 RESID 102 (S): H 8.314 8.314 8.163 0.151 RESID 103 (E): N 118.066 118.066 119.949 -1.883 RESID 103 (E): HA 4.114 4.114 4.162 -0.048 RESID 103 (E): C 177.375 177.375 177.361 0.014 RESID 103 (E): CA 57.801 57.801 58.505 -0.704 RESID 103 (E): CB 30.026 30.026 29.839 0.187 RESID 103 (E): H 7.809 7.809 7.901 -0.092 RESID 104 (N): N 117.241 117.241 114.607 2.634 RESID 104 (N): HA 4.647 4.647 4.901 -0.254 RESID 104 (N): C 175.752 175.752 175.114 0.638 RESID 104 (N): CA 53.739 53.739 52.720 1.019 RESID 104 (N): CB 38.622 38.622 39.457 -0.835 RESID 104 (N): H 7.917 7.917 7.527 0.390 RESID 105 (K): N 121.903 121.903 122.579 -0.676 RESID 105 (K): HA 4.068 4.068 3.460 0.608 RESID 105 (K): C 177.311 177.311 177.044 0.267 RESID 105 (K): CA 57.374 57.374 59.264 -1.891 RESID 105 (K): CB 32.037 32.037 32.148 -0.111 RESID 105 (K): H 8.093 8.093 7.250 0.843 RESID 106 (E): N 119.595 119.595 115.920 3.675 RESID 106 (E): HA 4.269 4.269 4.472 -0.203 RESID 106 (E): C 176.585 176.585 176.190 0.395 RESID 106 (E): CA 56.691 56.691 56.629 0.062 RESID 106 (E): CB 29.700 29.700 29.175 0.524 RESID 106 (E): H 8.200 8.200 8.453 -0.253 RESID 107 (K): N 120.538 120.538 119.224 1.314 RESID 107 (K): HA 4.267 4.267 4.422 -0.155 RESID 107 (K): C 176.435 176.435 175.448 0.987 RESID 107 (K): CA 56.452 56.452 55.709 0.743 RESID 107 (K): CB 33.110 33.110 32.739 0.371 RESID 107 (K): H 7.838 7.838 7.399 0.439 RESID 108 (E): N 122.869 122.869 120.149 2.720 RESID 108 (E): HA 4.317 4.317 4.242 0.075 RESID 108 (E): C 175.403 175.403 175.637 -0.234 RESID 108 (E): CA 56.565 56.565 56.516 0.049 RESID 108 (E): CB 30.057 30.057 29.822 0.235 RESID 108 (E): H 8.313 8.313 8.012 0.301 N HA C CA CB H RESID 11 (M): -2.034 0.023 -0.406 -1.472 -0.297 -0.436 RESID 12 (I): 1.567 0.084 0.644 -1.006 0.276 0.329 RESID 13 (K): 1.177 0.209 0.827 -0.954 0.689 -0.142 RESID 14 (R): 1.667 -0.051 0.077 -1.199 -0.378 -0.137 RESID 15 (T): 6.393 -0.353 -0.144 -0.042 -0.088 0.587 RESID 16 (N): 0.912 0.149 0.580 -1.016 0.321 -0.001 RESID 17 (E): 6.089 -0.107 0.022 -0.108 0.675 0.393 RESID 18 (P): ----- 0.015 0.531 0.211 -0.258 ----- RESID 19 (L): 0.592 -0.008 -0.287 0.292 0.509 0.129 RESID 20 (D): -3.270 0.064 1.104 -0.628 -1.345 0.028 RESID 21 (K): 2.602 0.138 -0.460 -0.894 -0.443 -0.311 RESID 22 (K): 3.418 -0.011 -0.731 0.266 0.400 0.872 RESID 23 (R): -1.158 -0.212 -1.021 0.826 0.226 0.445 RESID 24 (A): -2.888 0.044 1.167 -0.288 -0.454 -0.643 RESID 25 (R): 1.182 0.057 -0.645 0.099 -0.730 0.390 RESID 26 (L): -0.519 -0.086 1.202 -0.047 -0.501 0.378 RESID 27 (I): 4.344 -0.240 -0.938 0.737 -0.050 0.085 RESID 28 (Y): 1.004 0.209 1.028 -0.555 -0.587 -0.041 RESID 29 (Q): -0.184 0.061 0.606 0.006 0.535 0.861 RESID 30 (S): 2.421 -0.093 -5.113 1.023 -0.243 -0.140 RESID 31 (R): -5.546 0.351 0.206 -1.766 -0.070 -0.353 RESID 32 (K): -0.806 0.317 0.639 -1.222 -0.181 -0.195 RESID 33 (R): -3.027 0.018 1.116 -1.752 -4.777 0.987 RESID 34 (G): -1.708 ----- ----- -0.324 ----- 0.185 RESID 35 (I): ----- 0.139 -0.263 -1.828 -0.671 -0.462 RESID 36 (L): 2.852 -0.193 -0.564 1.858 1.641 -0.208 RESID 37 (E): -0.321 -0.243 0.649 2.028 -0.954 1.537 RESID 38 (T): -3.370 0.038 -0.546 -0.295 -0.655 -0.961 RESID 39 (D): 1.071 0.236 1.079 -0.354 0.997 0.632 RESID 40 (L): -0.196 -0.035 0.476 0.912 0.105 0.997 RESID 41 (L): -1.506 0.151 -0.512 0.359 1.231 0.153 RESID 42 (L): -2.167 0.159 0.145 -0.079 -0.847 0.669 RESID 43 (S): -0.166 -0.194 1.414 0.722 -0.459 -0.084 RESID 44 (G): 0.960 ----- -0.501 0.170 ----- -0.046 RESID 45 (F): 2.780 -0.491 1.163 0.627 0.893 0.577 RESID 46 (A): -0.610 -0.039 0.831 -0.041 -0.116 1.123 RESID 47 (A): -2.865 -0.074 -0.552 -0.151 -0.302 -0.476 RESID 48 (K): -2.621 0.015 -0.662 -0.589 0.640 -0.407 RESID 49 (Y): -4.578 0.226 -0.070 -0.956 2.120 0.036 RESID 50 (L): 2.929 0.063 2.118 2.964 -0.512 0.352 RESID 51 (K): -1.660 -0.168 -1.315 0.630 -0.558 0.499 RESID 52 (K): 0.052 0.041 0.573 -0.521 -0.552 -0.403 RESID 53 (M): -1.502 0.176 1.257 1.069 -0.140 -0.305 RESID 54 (N): -5.014 -0.207 -0.857 -1.830 -1.942 0.186 RESID 55 (E): -4.533 -0.136 -0.148 0.669 0.182 -0.061 RESID 56 (E): 1.820 0.095 0.825 0.566 0.266 -0.554 RESID 57 (E): 2.227 0.006 0.045 0.894 -0.267 0.791 RESID 58 (L): -0.824 -0.060 -0.190 -0.084 0.259 0.603 RESID 59 (E): 0.190 0.235 0.197 -0.432 0.297 -0.339 RESID 60 (E): 1.149 0.099 -0.462 0.818 -0.033 -0.039 RESID 61 (Y): 1.916 -0.196 -1.254 0.819 -0.588 0.383 RESID 62 (D): -0.908 -0.035 -0.063 -0.875 0.749 0.318 RESID 63 (S): -4.005 0.134 2.459 -0.142 -0.501 -0.025 RESID 64 (L): 5.577 -0.205 -0.639 0.541 -1.689 1.134 RESID 65 (L): -4.854 -0.034 -0.303 -1.235 -0.390 0.233 RESID 66 (N): 0.142 0.175 0.185 -0.533 0.439 -0.212 RESID 67 (E): 0.030 -0.028 -0.425 -0.602 -2.190 0.425 RESID 68 (L): -0.953 -0.301 1.147 0.492 -1.001 1.087 RESID 69 (D): -3.293 0.077 1.436 1.392 0.956 -0.222 RESID 70 (W): -2.291 0.165 -1.079 -0.153 -0.758 0.991 RESID 71 (D): -1.237 -0.075 -2.540 -0.192 -1.042 -1.362 RESID 72 (I): -4.658 -0.488 -0.453 1.161 0.579 -0.317 RESID 73 (Y): -3.992 -0.188 1.241 0.459 -0.056 -0.246 RESID 74 (Y): 2.703 0.110 0.619 0.422 -1.601 1.370 RESID 75 (W): 2.601 0.629 3.020 -0.199 0.316 1.600 RESID 76 (A): 1.771 -0.300 -0.140 1.639 -0.272 1.199 RESID 77 (T): -7.325 -0.084 -1.437 1.347 -0.712 -0.109 RESID 78 (K): -6.345 -1.581 -0.830 1.613 -1.930 -1.108 RESID 79 (N): 1.403 -0.037 0.540 -1.677 -1.991 1.233 RESID 80 (F): -0.832 0.164 -0.031 -4.588 -0.741 -0.807 RESID 81 (K): 0.094 -0.198 0.603 -0.138 0.466 -0.542 RESID 82 (T): -3.252 0.035 -0.788 -0.194 -0.564 0.004 RESID 83 (S): -1.904 -0.068 -2.217 -1.531 -0.974 -0.363 RESID 84 (P): ----- -0.220 -0.446 -0.291 -0.234 ----- RESID 85 (L): -0.303 -0.314 -0.253 -0.425 0.884 -0.414 RESID 86 (P): ----- -0.183 0.441 0.465 -0.267 ----- RESID 87 (D): 2.264 -0.047 0.596 -0.408 -0.424 0.053 RESID 88 (K): -0.631 -0.013 0.099 -0.003 0.249 0.070 RESID 89 (W): -0.614 0.086 -2.297 -0.829 0.798 -0.031 RESID 90 (A): -1.343 -0.105 0.392 -0.194 -0.073 -0.275 RESID 91 (N): 0.781 0.048 -1.086 -0.015 -0.455 0.652 RESID 92 (S): -3.299 0.133 1.667 -1.922 0.062 -0.404 RESID 93 (K): 7.465 -0.037 -0.287 0.346 -0.284 1.030 RESID 94 (L): 1.024 0.172 0.412 -1.218 -0.858 -0.424 RESID 95 (L): 0.775 0.003 0.265 -0.946 -0.757 -0.433 RESID 96 (K): 0.300 0.217 -0.174 -0.120 -0.091 -0.360 RESID 97 (Q): 0.941 -0.084 0.343 0.662 0.625 0.034 RESID 98 (L): 1.764 0.080 0.012 0.640 0.543 0.317 RESID 99 (Q): 0.031 0.367 0.813 -1.462 -1.491 0.220 RESID 100 (E): 2.433 -0.092 0.253 0.796 -0.370 0.589 RESID 101 (F): 0.355 0.016 -0.168 0.562 -0.243 0.412 RESID 102 (S): -2.703 -0.235 -0.670 -0.548 0.232 0.151 RESID 103 (E): -1.883 -0.048 0.014 -0.704 0.187 -0.092 RESID 104 (N): 2.634 -0.254 0.638 1.019 -0.835 0.390 RESID 105 (K): -0.676 0.608 0.267 -1.891 -0.111 0.843 RESID 106 (E): 3.675 -0.203 0.395 0.062 0.524 -0.253 RESID 107 (K): 1.314 -0.155 0.987 0.743 0.371 0.439 RESID 108 (E): 2.720 0.075 -0.234 0.049 0.235 0.301 DATA CS_STAT_INFO N RMS: 2.785 ppm Count: 94 Average Difference: 0.173 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 101 Average Difference: 0.017 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 98 Average Difference: -0.061 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 99 Average Difference: 0.100 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 97 Average Difference: 0.216 +/- 0.894 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 95 Average Difference: -0.153 +/- 0.582 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.630 0.012 RESID 10 (H): C 174.891 174.891 174.599 0.292 RESID 10 (H): CA 56.030 56.030 55.212 0.818 RESID 10 (H): CB 30.113 30.113 28.047 2.066 RESID 11 (M): N 121.211 121.211 123.847 -2.636 RESID 11 (M): HA 4.417 4.417 4.498 -0.081 RESID 11 (M): C 175.709 175.709 174.994 0.715 RESID 11 (M): CA 55.405 55.405 54.429 0.976 RESID 11 (M): CB 32.776 32.776 31.250 1.526 RESID 11 (M): H 8.179 8.179 7.787 0.392 RESID 12 (I): N 122.511 122.511 125.066 -2.555 RESID 12 (I): HA 4.123 4.123 4.409 -0.286 RESID 12 (I): C 175.809 175.809 175.150 0.659 RESID 12 (I): CA 60.802 60.802 59.535 1.267 RESID 12 (I): CB 38.531 38.531 39.411 -0.880 RESID 12 (I): H 8.088 8.088 8.014 0.074 RESID 13 (K): N 126.072 126.072 129.643 -3.571 RESID 13 (K): HA 4.328 4.328 4.186 0.142 RESID 13 (K): C 176.108 176.108 175.951 0.157 RESID 13 (K): CA 56.053 56.053 57.025 -0.972 RESID 13 (K): CB 32.915 32.915 31.265 1.650 RESID 13 (K): H 8.381 8.381 8.654 -0.273 RESID 14 (R): N 123.714 123.714 125.708 -1.994 RESID 14 (R): HA 4.444 4.444 4.595 -0.151 RESID 14 (R): C 176.428 176.428 176.402 0.026 RESID 14 (R): CA 55.742 55.742 55.888 -0.146 RESID 14 (R): CB 30.781 30.781 31.815 -1.034 RESID 14 (R): H 8.484 8.484 8.053 0.431 RESID 15 (T): N 115.338 115.338 115.773 -0.435 RESID 15 (T): HA 4.367 4.367 4.300 0.067 RESID 15 (T): C 174.172 174.172 174.431 -0.259 RESID 15 (T): CA 61.501 61.501 61.672 -0.171 RESID 15 (T): CB 69.868 69.868 69.118 0.750 RESID 15 (T): H 8.279 8.279 8.431 -0.152 RESID 16 (N): N 120.727 120.727 119.523 1.204 RESID 16 (N): HA 4.678 4.678 4.624 0.054 RESID 16 (N): C 174.482 174.482 174.636 -0.154 RESID 16 (N): CA 53.072 53.072 52.680 0.392 RESID 16 (N): CB 38.381 38.381 38.806 -0.425 RESID 16 (N): H 8.612 8.612 7.600 1.012 RESID 17 (E): N 123.790 123.790 118.573 5.217 RESID 17 (E): HA 4.601 4.601 4.169 0.432 RESID 17 (E): C 173.823 173.823 174.485 -0.662 RESID 17 (E): CA 53.965 53.965 56.199 -2.234 RESID 17 (E): CB 31.763 31.763 29.050 2.713 RESID 17 (E): H 8.113 8.113 8.743 -0.630 RESID 18 (P): HA 4.515 4.515 4.439 0.076 RESID 18 (P): C 177.709 177.709 177.195 0.514 RESID 18 (P): CA 62.765 62.765 61.927 0.838 RESID 18 (P): CB 32.481 32.481 32.401 0.080 RESID 19 (L): N 123.760 123.760 121.378 2.382 RESID 19 (L): HA 4.006 4.006 4.092 -0.086 RESID 19 (L): C 178.307 178.307 178.841 -0.534 RESID 19 (L): CA 58.463 58.463 58.424 0.039 RESID 19 (L): CB 41.798 41.798 41.150 0.648 RESID 19 (L): H 8.720 8.720 8.481 0.239 RESID 20 (D): N 115.650 115.650 120.076 -4.426 RESID 20 (D): HA 4.361 4.361 4.427 -0.066 RESID 20 (D): C 179.531 179.531 178.301 1.230 RESID 20 (D): CA 57.087 57.087 57.486 -0.399 RESID 20 (D): CB 39.321 39.321 40.514 -1.193 RESID 20 (D): H 8.829 8.829 8.518 0.311 RESID 21 (K): N 121.462 121.462 118.234 3.228 RESID 21 (K): HA 4.132 4.132 4.082 0.050 RESID 21 (K): C 178.421 178.421 178.776 -0.355 RESID 21 (K): CA 58.283 58.283 58.830 -0.546 RESID 21 (K): CB 31.980 31.980 32.303 -0.323 RESID 21 (K): H 7.352 7.352 8.284 -0.932 RESID 22 (K): N 123.296 123.296 121.313 1.983 RESID 22 (K): HA 3.990 3.990 4.248 -0.258 RESID 22 (K): C 178.179 178.179 178.815 -0.636 RESID 22 (K): CA 59.854 59.854 59.496 0.358 RESID 22 (K): CB 32.787 32.787 32.347 0.440 RESID 22 (K): H 8.407 8.407 8.050 0.357 RESID 23 (R): N 116.950 116.950 118.346 -1.396 RESID 23 (R): HA 3.734 3.734 3.909 -0.175 RESID 23 (R): C 177.460 177.460 178.504 -1.044 RESID 23 (R): CA 60.505 60.505 59.695 0.810 RESID 23 (R): CB 30.267 30.267 30.013 0.254 RESID 23 (R): H 8.594 8.594 7.996 0.598 RESID 24 (A): N 118.391 118.391 121.308 -2.917 RESID 24 (A): HA 4.044 4.044 4.109 -0.065 RESID 24 (A): C 180.514 180.514 179.632 0.882 RESID 24 (A): CA 55.069 55.069 55.149 -0.080 RESID 24 (A): CB 17.934 17.934 18.170 -0.236 RESID 24 (A): H 7.505 7.505 7.978 -0.473 RESID 25 (R): N 120.413 120.413 119.026 1.387 RESID 25 (R): HA 4.207 4.207 4.104 0.103 RESID 25 (R): C 178.058 178.058 178.765 -0.707 RESID 25 (R): CA 59.393 59.393 58.829 0.564 RESID 25 (R): CB 29.612 29.612 30.161 -0.549 RESID 25 (R): H 8.291 8.291 7.946 0.345 RESID 26 (L): N 119.205 119.205 119.571 -0.366 RESID 26 (L): HA 4.145 4.145 4.265 -0.120 RESID 26 (L): C 180.642 180.642 179.282 1.360 RESID 26 (L): CA 57.775 57.775 57.614 0.161 RESID 26 (L): CB 41.700 41.700 42.282 -0.582 RESID 26 (L): H 8.305 8.305 8.081 0.224 RESID 27 (I): N 123.643 123.643 119.118 4.525 RESID 27 (I): HA 3.601 3.601 3.829 -0.228 RESID 27 (I): C 177.716 177.716 178.628 -0.912 RESID 27 (I): CA 66.152 66.152 65.312 0.840 RESID 27 (I): CB 37.841 37.841 37.725 0.116 RESID 27 (I): H 8.488 8.488 8.226 0.262 RESID 28 (Y): N 121.443 121.443 120.403 1.040 RESID 28 (Y): HA 4.215 4.215 4.079 0.136 RESID 28 (Y): C 178.656 178.656 176.963 1.693 RESID 28 (Y): CA 61.443 61.443 61.768 -0.325 RESID 28 (Y): CB 37.834 37.834 38.757 -0.923 RESID 28 (Y): H 7.832 7.832 7.807 0.025 RESID 29 (Q): N 115.999 115.999 116.407 -0.408 RESID 29 (Q): HA 3.861 3.861 4.104 -0.243 RESID 29 (Q): C 178.537 178.537 178.198 0.339 RESID 29 (Q): CA 58.197 58.197 57.982 0.215 RESID 29 (Q): CB 29.288 29.288 28.970 0.318 RESID 29 (Q): H 8.965 8.965 7.897 1.068 RESID 30 (S): N 115.599 115.599 115.579 0.020 RESID 30 (S): HA 4.100 4.100 4.194 -0.094 RESID 30 (S): C 171.004 171.004 175.574 -4.570 RESID 30 (S): CA 61.818 61.818 61.381 0.437 RESID 30 (S): CB 63.196 63.196 63.541 -0.345 RESID 30 (S): H 7.643 7.643 7.975 -0.332 RESID 31 (R): N 114.000 114.000 118.413 -4.413 RESID 31 (R): HA 4.626 4.626 4.472 0.154 RESID 31 (R): C 176.556 176.556 175.498 1.058 RESID 31 (R): CA 55.010 55.010 56.184 -1.174 RESID 31 (R): CB 30.659 30.659 30.375 0.284 RESID 31 (R): H 6.987 6.987 7.350 -0.363 RESID 32 (K): N 120.507 120.507 122.164 -1.657 RESID 32 (K): HA 4.505 4.505 4.159 0.346 RESID 32 (K): C 176.577 176.577 175.683 0.894 RESID 32 (K): CA 54.191 54.191 56.558 -2.367 RESID 32 (K): CB 31.070 31.070 32.231 -1.161 RESID 32 (K): H 7.245 7.245 7.209 0.036 RESID 33 (R): N 119.630 119.630 123.224 -3.594 RESID 33 (R): HA 4.476 4.476 4.402 0.073 RESID 33 (R): C 177.289 177.289 175.816 1.473 RESID 33 (R): CA 52.389 52.389 55.011 -2.622 RESID 33 (R): CB 27.343 27.343 32.388 -5.045 RESID 33 (R): H 8.831 8.831 8.218 0.613 RESID 34 (G): N 107.776 107.776 109.514 -1.738 RESID 34 (G): CA 45.913 45.913 45.946 -0.033 RESID 34 (G): H 8.652 8.652 8.518 0.134 RESID 35 (I): HA 4.346 4.346 4.214 0.132 RESID 35 (I): C 175.624 175.624 175.483 0.141 RESID 35 (I): CA 58.004 58.004 59.405 -1.401 RESID 35 (I): CB 38.883 38.883 39.975 -1.093 RESID 35 (I): H 6.841 6.841 6.978 -0.137 RESID 36 (L): N 128.200 128.200 123.836 4.364 RESID 36 (L): HA 3.940 3.940 4.098 -0.158 RESID 36 (L): C 177.994 177.994 178.051 -0.057 RESID 36 (L): CA 58.018 58.018 57.349 0.669 RESID 36 (L): CB 41.883 41.883 41.475 0.408 RESID 36 (L): H 8.518 8.518 8.567 -0.049 RESID 37 (E): N 118.515 118.515 118.433 0.082 RESID 37 (E): HA 3.540 3.540 3.894 -0.354 RESID 37 (E): C 179.332 179.332 178.716 0.616 RESID 37 (E): CA 61.507 61.507 59.489 2.018 RESID 37 (E): CB 27.735 27.735 27.596 0.139 RESID 37 (E): H 9.964 9.964 8.518 1.446 RESID 38 (T): N 111.283 111.283 113.335 -2.052 RESID 38 (T): HA 3.867 3.867 4.083 -0.216 RESID 38 (T): C 175.061 175.061 176.153 -1.092 RESID 38 (T): CA 65.735 65.735 65.870 -0.135 RESID 38 (T): CB 67.623 67.623 67.852 -0.229 RESID 38 (T): H 6.425 6.425 7.660 -1.235 RESID 39 (D): N 124.325 124.325 123.637 0.688 RESID 39 (D): HA 4.513 4.513 4.339 0.174 RESID 39 (D): C 179.225 179.225 178.444 0.781 RESID 39 (D): CA 57.098 57.098 57.399 -0.301 RESID 39 (D): CB 41.883 41.883 40.746 1.137 RESID 39 (D): H 7.997 7.997 7.376 0.621 RESID 40 (L): N 118.757 118.757 119.102 -0.345 RESID 40 (L): HA 4.011 4.011 4.054 -0.043 RESID 40 (L): C 180.528 180.528 178.911 1.617 RESID 40 (L): CA 58.092 58.092 57.342 0.750 RESID 40 (L): CB 41.798 41.798 41.828 -0.030 RESID 40 (L): H 8.623 8.623 8.048 0.575 RESID 41 (L): N 119.923 119.923 120.318 -0.395 RESID 41 (L): HA 4.393 4.393 4.293 0.100 RESID 41 (L): C 177.631 177.631 178.475 -0.844 RESID 41 (L): CA 58.357 58.357 58.029 0.328 RESID 41 (L): CB 43.339 43.339 42.201 1.138 RESID 41 (L): H 7.382 7.382 7.249 0.133 RESID 42 (L): N 115.623 115.623 118.077 -2.454 RESID 42 (L): HA 4.273 4.273 4.029 0.244 RESID 42 (L): C 179.489 179.489 179.274 0.215 RESID 42 (L): CA 57.569 57.569 58.155 -0.586 RESID 42 (L): CB 40.484 40.484 41.628 -1.144 RESID 42 (L): H 8.963 8.963 8.386 0.577 RESID 43 (S): N 115.349 115.349 114.695 0.654 RESID 43 (S): HA 4.039 4.039 4.226 -0.187 RESID 43 (S): C 178.200 178.200 177.070 1.130 RESID 43 (S): CA 62.665 62.665 61.738 0.927 RESID 43 (S): CB 62.476 62.476 62.875 -0.399 RESID 43 (S): H 8.535 8.535 8.386 0.149 RESID 44 (G): N 110.034 110.034 109.315 0.719 RESID 44 (G): C 175.624 175.624 175.808 -0.184 RESID 44 (G): CA 47.144 47.144 46.753 0.391 RESID 44 (G): H 7.812 7.812 7.837 -0.025 RESID 45 (F): N 125.487 125.487 122.386 3.101 RESID 45 (F): HA 2.938 2.938 3.103 -0.165 RESID 45 (F): C 177.482 177.482 176.261 1.221 RESID 45 (F): CA 61.245 61.245 60.309 0.936 RESID 45 (F): CB 39.919 39.919 38.503 1.416 RESID 45 (F): H 8.542 8.542 7.605 0.937 RESID 46 (A): N 121.034 121.034 120.928 0.106 RESID 46 (A): HA 3.732 3.732 3.750 -0.018 RESID 46 (A): C 179.916 179.916 178.852 1.064 RESID 46 (A): CA 54.708 54.708 54.556 0.152 RESID 46 (A): CB 18.097 18.097 18.158 -0.061 RESID 46 (A): H 9.262 9.262 8.076 1.186 RESID 47 (A): N 117.642 117.642 119.403 -1.761 RESID 47 (A): HA 3.971 3.971 4.109 -0.138 RESID 47 (A): C 178.250 178.250 178.242 0.008 RESID 47 (A): CA 54.383 54.383 54.304 0.079 RESID 47 (A): CB 18.201 18.201 18.626 -0.425 RESID 47 (A): H 7.481 7.481 7.627 -0.146 RESID 48 (K): N 115.388 115.388 116.951 -1.563 RESID 48 (K): HA 4.100 4.100 4.122 -0.022 RESID 48 (K): C 177.845 177.845 178.469 -0.624 RESID 48 (K): CA 57.760 57.760 58.318 -0.558 RESID 48 (K): CB 33.786 33.786 33.330 0.456 RESID 48 (K): H 7.056 7.056 7.416 -0.360 RESID 49 (Y): N 112.714 112.714 116.791 -4.077 RESID 49 (Y): HA 4.296 4.296 4.165 0.131 RESID 49 (Y): C 178.272 178.272 178.159 0.113 RESID 49 (Y): CA 60.123 60.123 60.892 -0.769 RESID 49 (Y): CB 40.260 40.260 38.199 2.061 RESID 49 (Y): H 7.941 7.941 7.978 -0.037 RESID 50 (L): N 120.890 120.890 119.335 1.555 RESID 50 (L): HA 3.975 3.975 3.826 0.149 RESID 50 (L): C 180.108 180.108 178.611 1.497 RESID 50 (L): CA 59.709 59.709 57.986 1.723 RESID 50 (L): CB 40.837 40.837 41.197 -0.360 RESID 50 (L): H 7.945 7.945 7.743 0.202 RESID 51 (K): N 115.335 115.335 116.967 -1.632 RESID 51 (K): HA 3.858 3.858 3.988 -0.130 RESID 51 (K): C 176.051 176.051 177.845 -1.794 RESID 51 (K): CA 58.805 58.805 58.682 0.123 RESID 51 (K): CB 31.507 31.507 31.873 -0.366 RESID 51 (K): H 8.463 8.463 8.314 0.149 RESID 52 (K): N 115.175 115.175 115.229 -0.054 RESID 52 (K): HA 4.410 4.410 4.374 0.036 RESID 52 (K): C 176.777 176.777 176.358 0.419 RESID 52 (K): CA 55.085 55.085 55.423 -0.338 RESID 52 (K): CB 33.116 33.116 33.656 -0.540 RESID 52 (K): H 7.232 7.232 7.613 -0.381 RESID 53 (M): N 120.127 120.127 121.240 -1.113 RESID 53 (M): HA 4.485 4.485 4.359 0.126 RESID 53 (M): C 176.179 176.179 174.899 1.280 RESID 53 (M): CA 57.091 57.091 55.849 1.242 RESID 53 (M): CB 34.125 34.125 33.717 0.408 RESID 53 (M): H 7.175 7.175 7.410 -0.235 RESID 54 (N): N 120.819 120.819 122.865 -2.046 RESID 54 (N): HA 4.765 4.765 4.755 0.010 RESID 54 (N): C 175.154 175.154 175.887 -0.733 RESID 54 (N): CA 50.941 50.941 51.595 -0.654 RESID 54 (N): CB 38.535 38.535 39.171 -0.636 RESID 54 (N): H 9.045 9.045 8.513 0.532 RESID 55 (E): N 116.971 116.971 120.575 -3.604 RESID 55 (E): HA 3.824 3.824 3.973 -0.149 RESID 55 (E): C 178.122 178.122 178.199 -0.077 RESID 55 (E): CA 61.252 61.252 59.751 1.501 RESID 55 (E): CB 29.669 29.669 29.565 0.104 RESID 55 (E): H 8.891 8.891 8.974 -0.083 RESID 56 (E): N 119.652 119.652 118.488 1.164 RESID 56 (E): HA 4.137 4.137 4.084 0.053 RESID 56 (E): C 179.937 179.937 179.383 0.554 RESID 56 (E): CA 59.816 59.816 59.478 0.338 RESID 56 (E): CB 29.082 29.082 29.424 -0.342 RESID 56 (E): H 8.366 8.366 8.563 -0.197 RESID 57 (E): N 122.119 122.119 118.692 3.427 RESID 57 (E): HA 4.265 4.265 4.201 0.064 RESID 57 (E): C 179.332 179.332 178.823 0.509 RESID 57 (E): CA 59.159 59.159 58.678 0.481 RESID 57 (E): CB 29.300 29.300 29.985 -0.685 RESID 57 (E): H 8.491 8.491 8.299 0.192 RESID 58 (L): N 119.424 119.424 120.008 -0.584 RESID 58 (L): HA 4.136 4.136 4.192 -0.056 RESID 58 (L): C 179.218 179.218 179.420 -0.202 RESID 58 (L): CA 57.685 57.685 58.047 -0.362 RESID 58 (L): CB 41.850 41.850 42.031 -0.181 RESID 58 (L): H 8.693 8.693 8.248 0.445 RESID 59 (E): N 118.813 118.813 117.835 0.978 RESID 59 (E): HA 4.300 4.300 4.070 0.230 RESID 59 (E): C 179.361 179.361 178.718 0.643 RESID 59 (E): CA 59.039 59.039 59.267 -0.229 RESID 59 (E): CB 29.105 29.105 28.916 0.189 RESID 59 (E): H 8.009 8.009 8.522 -0.513 RESID 60 (E): N 121.472 121.472 121.291 0.181 RESID 60 (E): HA 4.256 4.256 4.194 0.062 RESID 60 (E): C 178.451 178.451 178.651 -0.200 RESID 60 (E): CA 59.649 59.649 58.594 1.055 RESID 60 (E): CB 29.764 29.764 29.585 0.178 RESID 60 (E): H 7.867 7.867 7.936 -0.069 RESID 61 (Y): N 121.955 121.955 120.373 1.582 RESID 61 (Y): HA 4.134 4.134 4.334 -0.200 RESID 61 (Y): C 176.278 176.278 177.561 -1.283 RESID 61 (Y): CA 62.171 62.171 61.129 1.042 RESID 61 (Y): CB 38.190 38.190 38.755 -0.565 RESID 61 (Y): H 8.675 8.675 8.512 0.163 RESID 62 (D): N 118.314 118.314 118.803 -0.489 RESID 62 (D): HA 4.263 4.263 4.299 -0.036 RESID 62 (D): C 178.464 178.464 177.813 0.651 RESID 62 (D): CA 56.745 56.745 56.794 -0.049 RESID 62 (D): CB 41.545 41.545 40.522 1.024 RESID 62 (D): H 8.481 8.481 8.282 0.199 RESID 63 (S): N 111.380 111.380 114.896 -3.516 RESID 63 (S): HA 4.361 4.361 4.332 0.029 RESID 63 (S): C 178.763 178.763 176.906 1.857 RESID 63 (S): CA 61.824 61.824 61.465 0.359 RESID 63 (S): CB 62.830 62.830 63.500 -0.670 RESID 63 (S): H 7.779 7.779 7.693 0.086 RESID 64 (L): N 127.444 127.444 123.673 3.771 RESID 64 (L): HA 4.056 4.056 4.321 -0.265 RESID 64 (L): C 177.688 177.688 177.614 0.074 RESID 64 (L): CA 58.051 58.051 57.531 0.520 RESID 64 (L): CB 40.175 40.175 42.047 -1.872 RESID 64 (L): H 8.616 8.616 7.790 0.826 RESID 65 (L): N 114.503 114.503 115.424 -0.921 RESID 65 (L): HA 3.768 3.768 4.089 -0.321 RESID 65 (L): C 178.506 178.506 177.037 1.469 RESID 65 (L): CA 56.365 56.365 55.766 0.599 RESID 65 (L): CB 40.463 40.463 40.761 -0.298 RESID 65 (L): H 7.700 7.700 7.460 0.240 RESID 66 (N): N 116.208 116.208 115.462 0.746 RESID 66 (N): HA 4.739 4.739 4.869 -0.130 RESID 66 (N): C 176.008 176.008 175.145 0.863 RESID 66 (N): CA 53.886 53.886 53.273 0.613 RESID 66 (N): CB 39.259 39.259 39.510 -0.251 RESID 66 (N): H 7.533 7.533 7.679 -0.146 RESID 67 (E): N 120.300 120.300 120.634 -0.334 RESID 67 (E): HA 4.489 4.489 4.542 -0.053 RESID 67 (E): C 175.410 175.410 175.581 -0.171 RESID 67 (E): CA 54.966 54.966 55.500 -0.534 RESID 67 (E): CB 28.420 28.420 30.841 -2.421 RESID 67 (E): H 7.948 7.948 7.527 0.421 RESID 68 (L): N 120.037 120.037 120.581 -0.544 RESID 68 (L): HA 4.130 4.130 4.616 -0.486 RESID 68 (L): C 178.720 178.720 177.581 1.139 RESID 68 (L): CA 54.706 54.706 53.409 1.297 RESID 68 (L): CB 41.508 41.508 43.688 -2.180 RESID 68 (L): H 9.451 9.451 8.341 1.110 RESID 69 (D): N 120.774 120.774 123.685 -2.911 RESID 69 (D): HA 4.177 4.177 4.064 0.113 RESID 69 (D): C 179.446 179.446 177.827 1.619 RESID 69 (D): CA 58.637 58.637 57.104 1.533 RESID 69 (D): CB 40.854 40.854 39.843 1.011 RESID 69 (D): H 8.445 8.445 8.723 -0.278 RESID 70 (W): N 117.865 117.865 119.901 -2.036 RESID 70 (W): HA 4.118 4.118 4.037 0.081 RESID 70 (W): C 176.983 176.983 178.154 -1.171 RESID 70 (W): CA 60.103 60.103 60.094 0.009 RESID 70 (W): CB 28.391 28.391 29.200 -0.809 RESID 70 (W): H 8.809 8.809 7.835 0.974 RESID 71 (D): N 116.993 116.993 117.875 -0.882 RESID 71 (D): HA 3.862 3.862 4.123 -0.261 RESID 71 (D): C 175.218 175.218 177.805 -2.587 RESID 71 (D): CA 57.453 57.453 56.968 0.485 RESID 71 (D): CB 38.723 38.723 39.775 -1.052 RESID 71 (D): H 6.134 6.134 7.499 -1.365 RESID 72 (I): N 115.361 115.361 119.919 -4.558 RESID 72 (I): HA 2.872 2.872 3.151 -0.279 RESID 72 (I): C 177.097 177.097 177.642 -0.545 RESID 72 (I): CA 66.119 66.119 64.904 1.214 RESID 72 (I): CB 38.279 38.279 37.581 0.698 RESID 72 (I): H 7.302 7.302 7.510 -0.208 RESID 73 (Y): N 116.121 116.121 120.595 -4.474 RESID 73 (Y): HA 3.741 3.741 3.887 -0.146 RESID 73 (Y): C 178.827 178.827 177.019 1.808 RESID 73 (Y): CA 62.150 62.150 62.066 0.084 RESID 73 (Y): CB 38.172 38.172 38.310 -0.138 RESID 73 (Y): H 7.327 7.327 7.807 -0.480 RESID 74 (Y): N 121.029 121.029 118.118 2.911 RESID 74 (Y): HA 4.276 4.276 4.231 0.045 RESID 74 (Y): C 178.165 178.165 177.959 0.206 RESID 74 (Y): CA 59.277 59.277 59.491 -0.214 RESID 74 (Y): CB 35.784 35.784 37.665 -1.881 RESID 74 (Y): H 8.922 8.922 7.714 1.208 RESID 75 (W): N 121.118 121.118 119.616 1.502 RESID 75 (W): HA 4.755 4.755 4.134 0.621 RESID 75 (W): C 180.599 180.599 178.658 1.941 RESID 75 (W): CA 57.770 57.770 58.866 -1.096 RESID 75 (W): CB 28.411 28.411 27.939 0.472 RESID 75 (W): H 9.201 9.201 7.910 1.291 RESID 76 (A): N 122.129 122.129 121.648 0.481 RESID 76 (A): HA 3.956 3.956 4.145 -0.189 RESID 76 (A): C 177.546 177.546 179.566 -2.020 RESID 76 (A): CA 55.200 55.200 54.423 0.777 RESID 76 (A): CB 19.225 19.225 18.683 0.542 RESID 76 (A): H 8.761 8.761 7.641 1.120 RESID 77 (T): N 102.584 102.584 108.545 -5.961 RESID 77 (T): HA 4.192 4.192 3.917 0.275 RESID 77 (T): C 173.425 173.425 175.097 -1.672 RESID 77 (T): CA 60.767 60.767 62.606 -1.839 RESID 77 (T): CB 69.573 69.573 68.973 0.600 RESID 77 (T): H 7.411 7.411 7.552 -0.141 RESID 78 (K): N 116.069 116.069 119.645 -3.576 RESID 78 (K): HA 2.830 2.830 3.634 -0.804 RESID 78 (K): C 174.514 174.514 175.088 -0.574 RESID 78 (K): CA 57.242 57.242 57.069 0.173 RESID 78 (K): CB 28.333 28.333 30.318 -1.985 RESID 78 (K): H 7.420 7.420 7.752 -0.332 RESID 79 (N): N 120.318 120.318 118.597 1.721 RESID 79 (N): HA 4.797 4.797 4.893 -0.096 RESID 79 (N): C 175.581 175.581 174.519 1.062 RESID 79 (N): CA 50.595 50.595 52.366 -1.771 RESID 79 (N): CB 36.999 36.999 38.924 -1.925 RESID 79 (N): H 8.828 8.828 7.820 1.008 RESID 80 (F): N 120.545 120.545 118.590 1.955 RESID 80 (F): HA 4.869 4.869 4.802 0.067 RESID 80 (F): C 177.311 177.311 176.826 0.485 RESID 80 (F): CA 56.745 56.745 57.619 -0.874 RESID 80 (F): CB 38.211 38.211 37.770 0.441 RESID 80 (F): H 7.581 7.581 8.156 -0.575 RESID 81 (K): N 118.568 118.568 117.806 0.762 RESID 81 (K): HA 4.061 4.061 4.056 0.005 RESID 81 (K): C 177.845 177.845 177.475 0.370 RESID 81 (K): CA 58.508 58.508 58.587 -0.079 RESID 81 (K): CB 32.091 32.091 31.950 0.141 RESID 81 (K): H 7.999 7.999 8.053 -0.054 RESID 82 (T): N 111.828 111.828 111.513 0.315 RESID 82 (T): HA 4.098 4.098 4.295 -0.197 RESID 82 (T): C 174.556 174.556 174.108 0.448 RESID 82 (T): CA 63.796 63.796 62.349 1.447 RESID 82 (T): CB 68.509 68.509 70.153 -1.644 RESID 82 (T): H 7.419 7.419 7.761 -0.342 RESID 83 (S): N 115.546 115.546 119.675 -4.129 RESID 83 (S): HA 5.000 5.000 4.989 0.011 RESID 83 (S): C 170.371 170.371 172.432 -2.061 RESID 83 (S): CA 54.673 54.673 56.333 -1.660 RESID 83 (S): CB 63.763 63.763 64.344 -0.581 RESID 83 (S): H 7.312 7.312 7.973 -0.661 RESID 84 (P): HA 4.555 4.555 4.677 -0.122 RESID 84 (P): C 176.855 176.855 176.036 0.819 RESID 84 (P): CA 62.540 62.540 62.713 -0.173 RESID 84 (P): CB 32.083 32.083 32.520 -0.437 RESID 85 (L): N 125.147 125.147 120.926 4.221 RESID 85 (L): HA 3.813 3.813 4.456 -0.643 RESID 85 (L): C 175.168 175.168 175.308 -0.140 RESID 85 (L): CA 52.337 52.337 52.310 0.027 RESID 85 (L): CB 42.360 42.360 41.782 0.578 RESID 85 (L): H 8.171 8.171 8.171 -0.000 RESID 86 (P): HA 4.508 4.508 4.620 -0.112 RESID 86 (P): C 177.111 177.111 176.676 0.435 RESID 86 (P): CA 62.261 62.261 62.180 0.081 RESID 86 (P): CB 32.775 32.775 32.875 -0.100 RESID 87 (D): N 123.224 123.224 119.586 3.638 RESID 87 (D): HA 4.155 4.155 4.322 -0.167 RESID 87 (D): C 178.392 178.392 176.863 1.529 RESID 87 (D): CA 57.499 57.499 56.402 1.097 RESID 87 (D): CB 40.120 40.120 40.469 -0.349 RESID 87 (D): H 8.649 8.649 8.364 0.285 RESID 88 (K): N 115.960 115.960 116.191 -0.231 RESID 88 (K): HA 3.831 3.831 3.940 -0.109 RESID 88 (K): C 176.585 176.585 176.394 0.191 RESID 88 (K): CA 58.259 58.259 57.997 0.262 RESID 88 (K): CB 31.734 31.734 31.639 0.095 RESID 88 (K): H 8.344 8.344 8.103 0.241 RESID 89 (W): N 116.821 116.821 118.270 -1.449 RESID 89 (W): HA 4.814 4.814 4.527 0.287 RESID 89 (W): C 176.329 176.329 176.231 0.098 RESID 89 (W): CA 56.147 56.147 55.555 0.592 RESID 89 (W): CB 31.502 31.502 29.867 1.635 RESID 89 (W): H 7.145 7.145 7.015 0.130 RESID 90 (A): N 122.680 122.680 122.669 0.011 RESID 90 (A): HA 3.866 3.866 4.151 -0.285 RESID 90 (A): C 177.965 177.965 176.821 1.144 RESID 90 (A): CA 54.711 54.711 53.462 1.249 RESID 90 (A): CB 18.379 18.379 17.839 0.540 RESID 90 (A): H 7.456 7.456 7.450 0.006 RESID 91 (N): N 114.054 114.054 117.964 -3.910 RESID 91 (N): HA 4.815 4.815 4.459 0.356 RESID 91 (N): C 174.727 174.727 174.210 0.517 RESID 91 (N): CA 52.389 52.389 53.974 -1.585 RESID 91 (N): CB 38.707 38.707 36.743 1.964 RESID 91 (N): H 8.318 8.318 8.795 -0.477 RESID 92 (S): N 113.359 113.359 116.274 -2.915 RESID 92 (S): HA 4.649 4.649 4.535 0.114 RESID 92 (S): C 177.033 177.033 175.528 1.505 RESID 92 (S): CA 57.599 57.599 57.779 -0.180 RESID 92 (S): CB 64.454 64.454 64.166 0.288 RESID 92 (S): H 7.255 7.255 7.684 -0.429 RESID 93 (K): N 133.672 133.672 129.237 4.435 RESID 93 (K): HA 4.130 4.130 4.149 -0.019 RESID 93 (K): C 178.763 178.763 178.064 0.699 RESID 93 (K): CA 59.129 59.129 59.237 -0.108 RESID 93 (K): CB 32.083 32.083 32.489 -0.406 RESID 93 (K): H 9.608 9.608 9.049 0.559 RESID 94 (L): N 122.086 122.086 120.030 2.056 RESID 94 (L): HA 4.351 4.351 4.259 0.092 RESID 94 (L): C 178.663 178.663 178.508 0.155 RESID 94 (L): CA 57.236 57.236 57.941 -0.705 RESID 94 (L): CB 41.161 41.161 41.758 -0.597 RESID 94 (L): H 8.000 8.000 8.163 -0.163 RESID 95 (L): N 118.720 118.720 118.945 -0.225 RESID 95 (L): HA 3.925 3.925 3.849 0.076 RESID 95 (L): C 178.530 178.530 178.417 0.113 RESID 95 (L): CA 57.381 57.381 58.044 -0.663 RESID 95 (L): CB 40.924 40.924 41.658 -0.734 RESID 95 (L): H 7.997 7.997 7.688 0.309 RESID 96 (K): N 117.880 117.880 118.518 -0.638 RESID 96 (K): HA 4.256 4.256 4.271 -0.015 RESID 96 (K): C 179.147 179.147 179.424 -0.277 RESID 96 (K): CA 59.462 59.462 59.413 0.049 RESID 96 (K): CB 31.920 31.920 32.206 -0.286 RESID 96 (K): H 7.341 7.341 7.507 -0.166 RESID 97 (Q): N 119.660 119.660 118.815 0.845 RESID 97 (Q): HA 4.194 4.194 4.274 -0.080 RESID 97 (Q): C 179.040 179.040 178.817 0.223 RESID 97 (Q): CA 59.082 59.082 58.458 0.624 RESID 97 (Q): CB 29.047 29.047 28.568 0.479 RESID 97 (Q): H 8.007 8.007 8.393 -0.386 RESID 98 (L): N 122.983 122.983 121.075 1.908 RESID 98 (L): HA 3.851 3.851 3.729 0.122 RESID 98 (L): C 178.841 178.841 178.717 0.124 RESID 98 (L): CA 58.081 58.081 57.208 0.873 RESID 98 (L): CB 41.896 41.896 41.350 0.546 RESID 98 (L): H 8.425 8.425 7.821 0.604 RESID 99 (Q): N 119.099 119.099 118.887 0.212 RESID 99 (Q): HA 4.640 4.640 4.251 0.389 RESID 99 (Q): C 179.660 179.660 178.933 0.727 RESID 99 (Q): CA 57.816 57.816 58.923 -1.107 RESID 99 (Q): CB 27.417 27.417 28.779 -1.362 RESID 99 (Q): H 8.594 8.594 8.366 0.228 RESID 100 (E): N 120.803 120.803 119.449 1.354 RESID 100 (E): HA 4.111 4.111 4.398 -0.287 RESID 100 (E): C 178.870 178.870 179.082 -0.212 RESID 100 (E): CA 59.449 59.449 58.743 0.706 RESID 100 (E): CB 29.380 29.380 29.685 -0.305 RESID 100 (E): H 8.353 8.353 7.933 0.420 RESID 101 (F): N 120.752 120.752 121.085 -0.333 RESID 101 (F): HA 4.473 4.473 4.418 0.055 RESID 101 (F): C 177.289 177.289 177.617 -0.328 RESID 101 (F): CA 61.117 61.117 60.776 0.341 RESID 101 (F): CB 39.703 39.703 39.653 0.050 RESID 101 (F): H 8.544 8.544 8.182 0.362 RESID 102 (S): N 112.889 112.889 114.685 -1.796 RESID 102 (S): HA 3.821 3.821 4.007 -0.186 RESID 102 (S): C 176.414 176.414 176.122 0.292 RESID 102 (S): CA 61.123 61.123 61.592 -0.469 RESID 102 (S): CB 63.193 63.193 62.708 0.485 RESID 102 (S): H 8.314 8.314 8.114 0.200 RESID 103 (E): N 118.066 118.066 119.577 -1.511 RESID 103 (E): HA 4.114 4.114 4.206 -0.092 RESID 103 (E): C 177.375 177.375 176.824 0.551 RESID 103 (E): CA 57.801 57.801 57.860 -0.059 RESID 103 (E): CB 30.026 30.026 29.666 0.360 RESID 103 (E): H 7.809 7.809 7.682 0.127 RESID 104 (N): N 117.241 117.241 115.330 1.911 RESID 104 (N): HA 4.647 4.647 4.816 -0.169 RESID 104 (N): C 175.752 175.752 174.409 1.343 RESID 104 (N): CA 53.739 53.739 53.220 0.519 RESID 104 (N): CB 38.622 38.622 39.373 -0.751 RESID 104 (N): H 7.917 7.917 7.667 0.250 RESID 105 (K): N 121.903 121.903 120.594 1.309 RESID 105 (K): HA 4.068 4.068 4.172 -0.104 RESID 105 (K): C 177.311 177.311 176.371 0.940 RESID 105 (K): CA 57.374 57.374 56.855 0.519 RESID 105 (K): CB 32.037 32.037 31.914 0.123 RESID 105 (K): H 8.093 8.093 7.191 0.902 RESID 106 (E): N 119.595 119.595 116.888 2.707 RESID 106 (E): HA 4.269 4.269 4.224 0.045 RESID 106 (E): C 176.585 176.585 176.808 -0.223 RESID 106 (E): CA 56.691 56.691 57.053 -0.362 RESID 106 (E): CB 29.700 29.700 29.581 0.119 RESID 106 (E): H 8.200 8.200 8.246 -0.046 RESID 107 (K): N 120.538 120.538 120.893 -0.355 RESID 107 (K): HA 4.267 4.267 4.186 0.081 RESID 107 (K): C 176.435 176.435 176.841 -0.406 RESID 107 (K): CA 56.452 56.452 56.074 0.378 RESID 107 (K): CB 33.110 33.110 31.042 2.068 RESID 107 (K): H 7.838 7.838 7.960 -0.122 RESID 108 (E): N 122.869 122.869 124.478 -1.609 RESID 108 (E): HA 4.317 4.317 4.429 -0.112 RESID 108 (E): C 175.403 175.403 176.714 -1.311 RESID 108 (E): CA 56.565 56.565 55.438 1.127 RESID 108 (E): CB 30.057 30.057 30.258 -0.201 RESID 108 (E): H 8.313 8.313 8.122 0.191 N HA C CA CB H RESID 11 (M): -2.636 -0.081 0.715 0.976 1.526 0.392 RESID 12 (I): -2.555 -0.286 0.659 1.267 -0.880 0.074 RESID 13 (K): -3.571 0.142 0.157 -0.972 1.650 -0.273 RESID 14 (R): -1.994 -0.151 0.026 -0.146 -1.034 0.431 RESID 15 (T): -0.435 0.067 -0.259 -0.171 0.750 -0.152 RESID 16 (N): 1.204 0.054 -0.154 0.392 -0.425 1.012 RESID 17 (E): 5.217 0.432 -0.662 -2.234 2.713 -0.630 RESID 18 (P): ----- 0.076 0.514 0.838 0.080 ----- RESID 19 (L): 2.382 -0.086 -0.534 0.039 0.648 0.239 RESID 20 (D): -4.426 -0.066 1.230 -0.399 -1.193 0.311 RESID 21 (K): 3.228 0.050 -0.355 -0.546 -0.323 -0.932 RESID 22 (K): 1.983 -0.258 -0.636 0.358 0.440 0.357 RESID 23 (R): -1.396 -0.175 -1.044 0.810 0.254 0.598 RESID 24 (A): -2.917 -0.065 0.882 -0.080 -0.236 -0.473 RESID 25 (R): 1.387 0.103 -0.707 0.564 -0.549 0.345 RESID 26 (L): -0.366 -0.120 1.360 0.161 -0.582 0.224 RESID 27 (I): 4.525 -0.228 -0.912 0.840 0.116 0.262 RESID 28 (Y): 1.040 0.136 1.693 -0.325 -0.923 0.025 RESID 29 (Q): -0.408 -0.243 0.339 0.215 0.318 1.068 RESID 30 (S): 0.020 -0.094 -4.570 0.437 -0.345 -0.332 RESID 31 (R): -4.413 0.154 1.058 -1.174 0.284 -0.363 RESID 32 (K): -1.657 0.346 0.894 -2.367 -1.161 0.036 RESID 33 (R): -3.594 0.073 1.473 -2.622 -5.045 0.613 RESID 34 (G): -1.738 ----- ----- -0.033 ----- 0.134 RESID 35 (I): ----- 0.132 0.141 -1.401 -1.093 -0.137 RESID 36 (L): 4.364 -0.158 -0.057 0.669 0.408 -0.049 RESID 37 (E): 0.082 -0.354 0.616 2.018 0.139 1.446 RESID 38 (T): -2.052 -0.216 -1.092 -0.135 -0.229 -1.235 RESID 39 (D): 0.688 0.174 0.781 -0.301 1.137 0.621 RESID 40 (L): -0.345 -0.043 1.617 0.750 -0.030 0.575 RESID 41 (L): -0.395 0.100 -0.844 0.328 1.138 0.133 RESID 42 (L): -2.454 0.244 0.215 -0.586 -1.144 0.577 RESID 43 (S): 0.654 -0.187 1.130 0.927 -0.399 0.149 RESID 44 (G): 0.719 ----- -0.184 0.391 ----- -0.025 RESID 45 (F): 3.101 -0.165 1.221 0.936 1.416 0.937 RESID 46 (A): 0.106 -0.018 1.064 0.152 -0.061 1.186 RESID 47 (A): -1.761 -0.138 0.008 0.079 -0.425 -0.146 RESID 48 (K): -1.563 -0.022 -0.624 -0.558 0.456 -0.360 RESID 49 (Y): -4.077 0.131 0.113 -0.769 2.061 -0.037 RESID 50 (L): 1.555 0.149 1.497 1.723 -0.360 0.202 RESID 51 (K): -1.632 -0.130 -1.794 0.123 -0.366 0.149 RESID 52 (K): -0.054 0.036 0.419 -0.338 -0.540 -0.381 RESID 53 (M): -1.113 0.126 1.280 1.242 0.408 -0.235 RESID 54 (N): -2.046 0.010 -0.733 -0.654 -0.636 0.532 RESID 55 (E): -3.604 -0.149 -0.077 1.501 0.104 -0.083 RESID 56 (E): 1.164 0.053 0.554 0.338 -0.342 -0.197 RESID 57 (E): 3.427 0.064 0.509 0.481 -0.685 0.192 RESID 58 (L): -0.584 -0.056 -0.202 -0.362 -0.181 0.445 RESID 59 (E): 0.978 0.230 0.643 -0.229 0.189 -0.513 RESID 60 (E): 0.181 0.062 -0.200 1.055 0.178 -0.069 RESID 61 (Y): 1.582 -0.200 -1.283 1.042 -0.565 0.163 RESID 62 (D): -0.489 -0.036 0.651 -0.049 1.024 0.199 RESID 63 (S): -3.516 0.029 1.857 0.359 -0.670 0.086 RESID 64 (L): 3.771 -0.265 0.074 0.520 -1.872 0.826 RESID 65 (L): -0.921 -0.321 1.469 0.599 -0.298 0.240 RESID 66 (N): 0.746 -0.130 0.863 0.613 -0.251 -0.146 RESID 67 (E): -0.334 -0.053 -0.171 -0.534 -2.421 0.421 RESID 68 (L): -0.544 -0.486 1.139 1.297 -2.180 1.110 RESID 69 (D): -2.911 0.113 1.619 1.533 1.011 -0.278 RESID 70 (W): -2.036 0.081 -1.171 0.009 -0.809 0.974 RESID 71 (D): -0.882 -0.261 -2.587 0.485 -1.052 -1.365 RESID 72 (I): -4.558 -0.279 -0.545 1.214 0.698 -0.208 RESID 73 (Y): -4.474 -0.146 1.808 0.084 -0.138 -0.480 RESID 74 (Y): 2.911 0.045 0.206 -0.214 -1.881 1.208 RESID 75 (W): 1.502 0.621 1.941 -1.096 0.472 1.291 RESID 76 (A): 0.481 -0.189 -2.020 0.777 0.542 1.120 RESID 77 (T): -5.961 0.275 -1.672 -1.839 0.600 -0.141 RESID 78 (K): -3.576 -0.804 -0.574 0.173 -1.985 -0.332 RESID 79 (N): 1.721 -0.096 1.062 -1.771 -1.925 1.008 RESID 80 (F): 1.955 0.067 0.485 -0.874 0.441 -0.575 RESID 81 (K): 0.762 0.005 0.370 -0.079 0.141 -0.054 RESID 82 (T): 0.315 -0.197 0.448 1.447 -1.644 -0.342 RESID 83 (S): -4.129 0.011 -2.061 -1.660 -0.581 -0.661 RESID 84 (P): ----- -0.122 0.819 -0.173 -0.437 ----- RESID 85 (L): 4.221 -0.643 -0.140 0.027 0.578 -0.000 RESID 86 (P): ----- -0.112 0.435 0.081 -0.100 ----- RESID 87 (D): 3.638 -0.167 1.529 1.097 -0.349 0.285 RESID 88 (K): -0.231 -0.109 0.191 0.262 0.095 0.241 RESID 89 (W): -1.449 0.287 0.098 0.592 1.635 0.130 RESID 90 (A): 0.011 -0.285 1.144 1.249 0.540 0.006 RESID 91 (N): -3.910 0.356 0.517 -1.585 1.964 -0.477 RESID 92 (S): -2.915 0.114 1.505 -0.180 0.288 -0.429 RESID 93 (K): 4.435 -0.019 0.699 -0.108 -0.406 0.559 RESID 94 (L): 2.056 0.092 0.155 -0.705 -0.597 -0.163 RESID 95 (L): -0.225 0.076 0.113 -0.663 -0.734 0.309 RESID 96 (K): -0.638 -0.015 -0.277 0.049 -0.286 -0.166 RESID 97 (Q): 0.845 -0.080 0.223 0.624 0.479 -0.386 RESID 98 (L): 1.908 0.122 0.124 0.873 0.546 0.604 RESID 99 (Q): 0.212 0.389 0.727 -1.107 -1.362 0.228 RESID 100 (E): 1.354 -0.287 -0.212 0.706 -0.305 0.420 RESID 101 (F): -0.333 0.055 -0.328 0.341 0.050 0.362 RESID 102 (S): -1.796 -0.186 0.292 -0.469 0.485 0.200 RESID 103 (E): -1.511 -0.092 0.551 -0.059 0.360 0.127 RESID 104 (N): 1.911 -0.169 1.343 0.519 -0.751 0.250 RESID 105 (K): 1.309 -0.104 0.940 0.519 0.123 0.902 RESID 106 (E): 2.707 0.045 -0.223 -0.362 0.119 -0.046 RESID 107 (K): -0.355 0.081 -0.406 0.378 2.068 -0.122 RESID 108 (E): -1.609 -0.112 -1.311 1.127 -0.201 0.191 DATA CS_STAT_INFO N RMS: 2.418 ppm Count: 94 Average Difference: 0.263 +/- 2.416 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 101 Average Difference: 0.030 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 98 Average Difference: -0.182 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 99 Average Difference: -0.092 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 97 Average Difference: 0.106 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 95 Average Difference: -0.145 +/- 0.532 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.809 -0.167 RESID 10 (H): C 174.891 174.891 173.771 1.120 RESID 10 (H): CA 56.030 56.030 55.953 0.077 RESID 10 (H): CB 30.113 30.113 31.687 -1.574 RESID 11 (M): N 121.211 121.211 123.557 -2.346 RESID 11 (M): HA 4.417 4.417 4.747 -0.330 RESID 11 (M): C 175.709 175.709 175.444 0.265 RESID 11 (M): CA 55.405 55.405 54.987 0.418 RESID 11 (M): CB 32.776 32.776 34.516 -1.740 RESID 11 (M): H 8.179 8.179 8.560 -0.381 RESID 12 (I): N 122.511 122.511 126.772 -4.261 RESID 12 (I): HA 4.123 4.123 4.067 0.056 RESID 12 (I): C 175.809 175.809 176.140 -0.331 RESID 12 (I): CA 60.802 60.802 61.360 -0.558 RESID 12 (I): CB 38.531 38.531 36.987 1.544 RESID 12 (I): H 8.088 8.088 8.697 -0.609 RESID 13 (K): N 126.072 126.072 125.276 0.796 RESID 13 (K): HA 4.328 4.328 4.401 -0.073 RESID 13 (K): C 176.108 176.108 176.383 -0.275 RESID 13 (K): CA 56.053 56.053 55.600 0.453 RESID 13 (K): CB 32.915 32.915 32.351 0.564 RESID 13 (K): H 8.381 8.381 8.068 0.313 RESID 14 (R): N 123.714 123.714 119.597 4.117 RESID 14 (R): HA 4.444 4.444 4.450 -0.006 RESID 14 (R): C 176.428 176.428 176.221 0.207 RESID 14 (R): CA 55.742 55.742 55.484 0.258 RESID 14 (R): CB 30.781 30.781 27.561 3.220 RESID 14 (R): H 8.484 8.484 8.026 0.458 RESID 15 (T): N 115.338 115.338 116.511 -1.173 RESID 15 (T): HA 4.367 4.367 4.113 0.254 RESID 15 (T): C 174.172 174.172 174.805 -0.633 RESID 15 (T): CA 61.501 61.501 65.076 -3.575 RESID 15 (T): CB 69.868 69.868 69.064 0.804 RESID 15 (T): H 8.279 8.279 8.031 0.248 RESID 16 (N): N 120.727 120.727 119.939 0.788 RESID 16 (N): HA 4.678 4.678 4.770 -0.092 RESID 16 (N): C 174.482 174.482 173.786 0.696 RESID 16 (N): CA 53.072 53.072 53.168 -0.096 RESID 16 (N): CB 38.381 38.381 38.882 -0.500 RESID 16 (N): H 8.612 8.612 8.351 0.261 RESID 17 (E): N 123.790 123.790 126.839 -3.049 RESID 17 (E): HA 4.601 4.601 4.597 0.004 RESID 17 (E): C 173.823 173.823 174.197 -0.374 RESID 17 (E): CA 53.965 53.965 54.075 -0.110 RESID 17 (E): CB 31.763 31.763 30.720 1.043 RESID 17 (E): H 8.113 8.113 8.453 -0.340 RESID 18 (P): HA 4.515 4.515 4.442 0.073 RESID 18 (P): C 177.709 177.709 177.562 0.147 RESID 18 (P): CA 62.765 62.765 62.202 0.563 RESID 18 (P): CB 32.481 32.481 32.590 -0.109 RESID 19 (L): N 123.760 123.760 121.996 1.764 RESID 19 (L): HA 4.006 4.006 4.094 -0.088 RESID 19 (L): C 178.307 178.307 178.788 -0.481 RESID 19 (L): CA 58.463 58.463 57.927 0.536 RESID 19 (L): CB 41.798 41.798 41.246 0.552 RESID 19 (L): H 8.720 8.720 8.494 0.226 RESID 20 (D): N 115.650 115.650 119.706 -4.056 RESID 20 (D): HA 4.361 4.361 4.422 -0.061 RESID 20 (D): C 179.531 179.531 178.370 1.161 RESID 20 (D): CA 57.087 57.087 57.394 -0.307 RESID 20 (D): CB 39.321 39.321 40.506 -1.185 RESID 20 (D): H 8.829 8.829 8.522 0.307 RESID 21 (K): N 121.462 121.462 118.926 2.536 RESID 21 (K): HA 4.132 4.132 4.018 0.114 RESID 21 (K): C 178.421 178.421 178.814 -0.393 RESID 21 (K): CA 58.283 58.283 59.241 -0.958 RESID 21 (K): CB 31.980 31.980 32.277 -0.297 RESID 21 (K): H 7.352 7.352 8.190 -0.838 RESID 22 (K): N 123.296 123.296 119.808 3.488 RESID 22 (K): HA 3.990 3.990 3.994 -0.004 RESID 22 (K): C 178.179 178.179 178.589 -0.410 RESID 22 (K): CA 59.854 59.854 59.611 0.243 RESID 22 (K): CB 32.787 32.787 32.396 0.391 RESID 22 (K): H 8.407 8.407 8.144 0.263 RESID 23 (R): N 116.950 116.950 119.412 -2.462 RESID 23 (R): HA 3.734 3.734 4.038 -0.304 RESID 23 (R): C 177.460 177.460 178.308 -0.848 RESID 23 (R): CA 60.505 60.505 59.480 1.025 RESID 23 (R): CB 30.267 30.267 30.171 0.097 RESID 23 (R): H 8.594 8.594 8.047 0.547 RESID 24 (A): N 118.391 118.391 120.834 -2.443 RESID 24 (A): HA 4.044 4.044 4.122 -0.078 RESID 24 (A): C 180.514 180.514 180.055 0.459 RESID 24 (A): CA 55.069 55.069 54.990 0.079 RESID 24 (A): CB 17.934 17.934 18.182 -0.248 RESID 24 (A): H 7.505 7.505 7.717 -0.212 RESID 25 (R): N 120.413 120.413 118.812 1.601 RESID 25 (R): HA 4.207 4.207 4.092 0.115 RESID 25 (R): C 178.058 178.058 179.016 -0.958 RESID 25 (R): CA 59.393 59.393 59.374 0.019 RESID 25 (R): CB 29.612 29.612 30.171 -0.559 RESID 25 (R): H 8.291 8.291 8.170 0.121 RESID 26 (L): N 119.205 119.205 120.839 -1.634 RESID 26 (L): HA 4.145 4.145 4.133 0.012 RESID 26 (L): C 180.642 180.642 179.078 1.564 RESID 26 (L): CA 57.775 57.775 57.864 -0.089 RESID 26 (L): CB 41.700 41.700 42.165 -0.465 RESID 26 (L): H 8.305 8.305 8.066 0.239 RESID 27 (I): N 123.643 123.643 118.874 4.769 RESID 27 (I): HA 3.601 3.601 3.769 -0.168 RESID 27 (I): C 177.716 177.716 178.463 -0.747 RESID 27 (I): CA 66.152 66.152 65.401 0.751 RESID 27 (I): CB 37.841 37.841 37.745 0.096 RESID 27 (I): H 8.488 8.488 7.951 0.537 RESID 28 (Y): N 121.443 121.443 120.681 0.762 RESID 28 (Y): HA 4.215 4.215 4.001 0.214 RESID 28 (Y): C 178.656 178.656 177.629 1.027 RESID 28 (Y): CA 61.443 61.443 62.098 -0.655 RESID 28 (Y): CB 37.834 37.834 38.363 -0.529 RESID 28 (Y): H 7.832 7.832 8.024 -0.192 RESID 29 (Q): N 115.999 115.999 116.920 -0.921 RESID 29 (Q): HA 3.861 3.861 3.837 0.024 RESID 29 (Q): C 178.537 178.537 178.231 0.306 RESID 29 (Q): CA 58.197 58.197 58.374 -0.177 RESID 29 (Q): CB 29.288 29.288 28.425 0.863 RESID 29 (Q): H 8.965 8.965 8.115 0.850 RESID 30 (S): N 115.599 115.599 115.012 0.587 RESID 30 (S): HA 4.100 4.100 4.243 -0.143 RESID 30 (S): C 171.004 171.004 176.068 -5.064 RESID 30 (S): CA 61.818 61.818 61.026 0.792 RESID 30 (S): CB 63.196 63.196 62.996 0.200 RESID 30 (S): H 7.643 7.643 7.958 -0.315 RESID 31 (R): N 114.000 114.000 119.273 -5.273 RESID 31 (R): HA 4.626 4.626 4.362 0.264 RESID 31 (R): C 176.556 176.556 176.411 0.145 RESID 31 (R): CA 55.010 55.010 56.890 -1.880 RESID 31 (R): CB 30.659 30.659 30.734 -0.075 RESID 31 (R): H 6.987 6.987 7.434 -0.447 RESID 32 (K): N 120.507 120.507 120.949 -0.442 RESID 32 (K): HA 4.505 4.505 4.167 0.338 RESID 32 (K): C 176.577 176.577 175.496 1.081 RESID 32 (K): CA 54.191 54.191 56.154 -1.962 RESID 32 (K): CB 31.070 31.070 31.838 -0.768 RESID 32 (K): H 7.245 7.245 7.519 -0.274 RESID 33 (R): N 119.630 119.630 121.846 -2.216 RESID 33 (R): HA 4.476 4.476 4.396 0.080 RESID 33 (R): C 177.289 177.289 175.698 1.591 RESID 33 (R): CA 52.389 52.389 54.634 -2.245 RESID 33 (R): CB 27.343 27.343 32.818 -5.475 RESID 33 (R): H 8.831 8.831 8.149 0.682 RESID 34 (G): N 107.776 107.776 107.936 -0.160 RESID 34 (G): CA 45.913 45.913 45.223 0.690 RESID 34 (G): H 8.652 8.652 8.636 0.016 RESID 35 (I): HA 4.346 4.346 4.089 0.257 RESID 35 (I): C 175.624 175.624 175.909 -0.285 RESID 35 (I): CA 58.004 58.004 59.837 -1.833 RESID 35 (I): CB 38.883 38.883 40.308 -1.425 RESID 35 (I): H 6.841 6.841 7.249 -0.408 RESID 36 (L): N 128.200 128.200 126.430 1.770 RESID 36 (L): HA 3.940 3.940 3.930 0.010 RESID 36 (L): C 177.994 177.994 178.716 -0.722 RESID 36 (L): CA 58.018 58.018 57.936 0.082 RESID 36 (L): CB 41.883 41.883 40.706 1.177 RESID 36 (L): H 8.518 8.518 8.643 -0.125 RESID 37 (E): N 118.515 118.515 118.565 -0.050 RESID 37 (E): HA 3.540 3.540 3.866 -0.326 RESID 37 (E): C 179.332 179.332 178.635 0.697 RESID 37 (E): CA 61.507 61.507 59.100 2.407 RESID 37 (E): CB 27.735 27.735 27.841 -0.106 RESID 37 (E): H 9.964 9.964 8.477 1.487 RESID 38 (T): N 111.283 111.283 114.062 -2.779 RESID 38 (T): HA 3.867 3.867 4.038 -0.171 RESID 38 (T): C 175.061 175.061 176.235 -1.174 RESID 38 (T): CA 65.735 65.735 66.112 -0.377 RESID 38 (T): CB 67.623 67.623 67.929 -0.306 RESID 38 (T): H 6.425 6.425 7.667 -1.242 RESID 39 (D): N 124.325 124.325 123.468 0.857 RESID 39 (D): HA 4.513 4.513 4.414 0.099 RESID 39 (D): C 179.225 179.225 178.830 0.395 RESID 39 (D): CA 57.098 57.098 57.150 -0.052 RESID 39 (D): CB 41.883 41.883 40.819 1.064 RESID 39 (D): H 7.997 7.997 7.731 0.266 RESID 40 (L): N 118.757 118.757 119.719 -0.962 RESID 40 (L): HA 4.011 4.011 4.009 0.002 RESID 40 (L): C 180.528 180.528 179.287 1.241 RESID 40 (L): CA 58.092 58.092 57.633 0.459 RESID 40 (L): CB 41.798 41.798 41.776 0.022 RESID 40 (L): H 8.623 8.623 8.020 0.603 RESID 41 (L): N 119.923 119.923 120.624 -0.701 RESID 41 (L): HA 4.393 4.393 4.246 0.147 RESID 41 (L): C 177.631 177.631 178.585 -0.954 RESID 41 (L): CA 58.357 58.357 58.206 0.150 RESID 41 (L): CB 43.339 43.339 42.058 1.281 RESID 41 (L): H 7.382 7.382 7.397 -0.015 RESID 42 (L): N 115.623 115.623 118.247 -2.624 RESID 42 (L): HA 4.273 4.273 4.073 0.200 RESID 42 (L): C 179.489 179.489 179.620 -0.131 RESID 42 (L): CA 57.569 57.569 57.922 -0.353 RESID 42 (L): CB 40.484 40.484 41.522 -1.038 RESID 42 (L): H 8.963 8.963 8.381 0.582 RESID 43 (S): N 115.349 115.349 115.725 -0.376 RESID 43 (S): HA 4.039 4.039 4.257 -0.218 RESID 43 (S): C 178.200 178.200 177.099 1.101 RESID 43 (S): CA 62.665 62.665 62.811 -0.146 RESID 43 (S): CB 62.476 62.476 62.693 -0.217 RESID 43 (S): H 8.535 8.535 8.373 0.162 RESID 44 (G): N 110.034 110.034 109.426 0.608 RESID 44 (G): C 175.624 175.624 175.556 0.068 RESID 44 (G): CA 47.144 47.144 46.801 0.343 RESID 44 (G): H 7.812 7.812 7.754 0.058 RESID 45 (F): N 125.487 125.487 122.687 2.800 RESID 45 (F): HA 2.938 2.938 3.208 -0.270 RESID 45 (F): C 177.482 177.482 176.306 1.176 RESID 45 (F): CA 61.245 61.245 60.685 0.559 RESID 45 (F): CB 39.919 39.919 38.775 1.144 RESID 45 (F): H 8.542 8.542 7.918 0.624 RESID 46 (A): N 121.034 121.034 121.402 -0.368 RESID 46 (A): HA 3.732 3.732 3.895 -0.163 RESID 46 (A): C 179.916 179.916 179.093 0.823 RESID 46 (A): CA 54.708 54.708 54.850 -0.142 RESID 46 (A): CB 18.097 18.097 18.159 -0.062 RESID 46 (A): H 9.262 9.262 8.337 0.925 RESID 47 (A): N 117.642 117.642 120.787 -3.145 RESID 47 (A): HA 3.971 3.971 4.015 -0.044 RESID 47 (A): C 178.250 178.250 179.036 -0.786 RESID 47 (A): CA 54.383 54.383 54.997 -0.614 RESID 47 (A): CB 18.201 18.201 18.419 -0.218 RESID 47 (A): H 7.481 7.481 7.819 -0.338 RESID 48 (K): N 115.388 115.388 118.430 -3.042 RESID 48 (K): HA 4.100 4.100 3.998 0.102 RESID 48 (K): C 177.845 177.845 178.870 -1.025 RESID 48 (K): CA 57.760 57.760 58.836 -1.076 RESID 48 (K): CB 33.786 33.786 32.639 1.147 RESID 48 (K): H 7.056 7.056 7.456 -0.400 RESID 49 (Y): N 112.714 112.714 117.179 -4.465 RESID 49 (Y): HA 4.296 4.296 4.078 0.218 RESID 49 (Y): C 178.272 178.272 177.684 0.588 RESID 49 (Y): CA 60.123 60.123 60.857 -0.734 RESID 49 (Y): CB 40.260 40.260 38.085 2.175 RESID 49 (Y): H 7.941 7.941 8.037 -0.096 RESID 50 (L): N 120.890 120.890 117.248 3.642 RESID 50 (L): HA 3.975 3.975 4.035 -0.060 RESID 50 (L): C 180.108 180.108 178.182 1.926 RESID 50 (L): CA 59.709 59.709 57.390 2.319 RESID 50 (L): CB 40.837 40.837 41.090 -0.252 RESID 50 (L): H 7.945 7.945 7.700 0.245 RESID 51 (K): N 115.335 115.335 116.846 -1.511 RESID 51 (K): HA 3.858 3.858 4.061 -0.203 RESID 51 (K): C 176.051 176.051 177.425 -1.374 RESID 51 (K): CA 58.805 58.805 58.421 0.384 RESID 51 (K): CB 31.507 31.507 32.508 -1.001 RESID 51 (K): H 8.463 8.463 7.497 0.966 RESID 52 (K): N 115.175 115.175 115.548 -0.373 RESID 52 (K): HA 4.410 4.410 4.180 0.230 RESID 52 (K): C 176.777 176.777 177.350 -0.573 RESID 52 (K): CA 55.085 55.085 56.552 -1.467 RESID 52 (K): CB 33.116 33.116 33.041 0.075 RESID 52 (K): H 7.232 7.232 7.394 -0.162 RESID 53 (M): N 120.127 120.127 119.553 0.574 RESID 53 (M): HA 4.485 4.485 4.534 -0.049 RESID 53 (M): C 176.179 176.179 176.058 0.121 RESID 53 (M): CA 57.091 57.091 55.817 1.274 RESID 53 (M): CB 34.125 34.125 33.510 0.615 RESID 53 (M): H 7.175 7.175 7.781 -0.606 RESID 54 (N): N 120.819 120.819 121.957 -1.138 RESID 54 (N): HA 4.765 4.765 4.835 -0.070 RESID 54 (N): C 175.154 175.154 175.942 -0.788 RESID 54 (N): CA 50.941 50.941 52.304 -1.363 RESID 54 (N): CB 38.535 38.535 41.008 -2.473 RESID 54 (N): H 9.045 9.045 8.675 0.370 RESID 55 (E): N 116.971 116.971 121.663 -4.692 RESID 55 (E): HA 3.824 3.824 3.954 -0.130 RESID 55 (E): C 178.122 178.122 177.899 0.223 RESID 55 (E): CA 61.252 61.252 60.234 1.018 RESID 55 (E): CB 29.669 29.669 29.579 0.090 RESID 55 (E): H 8.891 8.891 8.919 -0.028 RESID 56 (E): N 119.652 119.652 116.882 2.770 RESID 56 (E): HA 4.137 4.137 4.053 0.084 RESID 56 (E): C 179.937 179.937 179.127 0.810 RESID 56 (E): CA 59.816 59.816 59.195 0.621 RESID 56 (E): CB 29.082 29.082 28.938 0.144 RESID 56 (E): H 8.366 8.366 8.778 -0.412 RESID 57 (E): N 122.119 122.119 119.870 2.249 RESID 57 (E): HA 4.265 4.265 4.301 -0.036 RESID 57 (E): C 179.332 179.332 179.225 0.107 RESID 57 (E): CA 59.159 59.159 58.263 0.896 RESID 57 (E): CB 29.300 29.300 29.860 -0.560 RESID 57 (E): H 8.491 8.491 7.712 0.779 RESID 58 (L): N 119.424 119.424 120.373 -0.949 RESID 58 (L): HA 4.136 4.136 4.130 0.006 RESID 58 (L): C 179.218 179.218 179.350 -0.132 RESID 58 (L): CA 57.685 57.685 58.309 -0.624 RESID 58 (L): CB 41.850 41.850 41.809 0.041 RESID 58 (L): H 8.693 8.693 8.213 0.480 RESID 59 (E): N 118.813 118.813 118.035 0.778 RESID 59 (E): HA 4.300 4.300 4.095 0.205 RESID 59 (E): C 179.361 179.361 178.893 0.468 RESID 59 (E): CA 59.039 59.039 59.446 -0.407 RESID 59 (E): CB 29.105 29.105 29.289 -0.184 RESID 59 (E): H 8.009 8.009 8.475 -0.466 RESID 60 (E): N 121.472 121.472 120.932 0.540 RESID 60 (E): HA 4.256 4.256 4.169 0.087 RESID 60 (E): C 178.451 178.451 178.683 -0.232 RESID 60 (E): CA 59.649 59.649 59.057 0.592 RESID 60 (E): CB 29.764 29.764 29.826 -0.062 RESID 60 (E): H 7.867 7.867 7.823 0.044 RESID 61 (Y): N 121.955 121.955 120.684 1.271 RESID 61 (Y): HA 4.134 4.134 4.232 -0.098 RESID 61 (Y): C 176.278 176.278 177.400 -1.122 RESID 61 (Y): CA 62.171 62.171 60.852 1.319 RESID 61 (Y): CB 38.190 38.190 38.472 -0.282 RESID 61 (Y): H 8.675 8.675 8.220 0.455 RESID 62 (D): N 118.314 118.314 119.126 -0.812 RESID 62 (D): HA 4.263 4.263 4.177 0.086 RESID 62 (D): C 178.464 178.464 178.223 0.241 RESID 62 (D): CA 56.745 56.745 57.599 -0.854 RESID 62 (D): CB 41.545 41.545 40.604 0.941 RESID 62 (D): H 8.481 8.481 8.345 0.136 RESID 63 (S): N 111.380 111.380 114.650 -3.270 RESID 63 (S): HA 4.361 4.361 4.305 0.056 RESID 63 (S): C 178.763 178.763 175.787 2.976 RESID 63 (S): CA 61.824 61.824 61.664 0.160 RESID 63 (S): CB 62.830 62.830 63.501 -0.671 RESID 63 (S): H 7.779 7.779 7.672 0.107 RESID 64 (L): N 127.444 127.444 120.892 6.552 RESID 64 (L): HA 4.056 4.056 4.117 -0.061 RESID 64 (L): C 177.688 177.688 178.363 -0.675 RESID 64 (L): CA 58.051 58.051 56.882 1.169 RESID 64 (L): CB 40.175 40.175 42.040 -1.865 RESID 64 (L): H 8.616 8.616 7.439 1.177 RESID 65 (L): N 114.503 114.503 119.652 -5.149 RESID 65 (L): HA 3.768 3.768 3.738 0.030 RESID 65 (L): C 178.506 178.506 178.319 0.187 RESID 65 (L): CA 56.365 56.365 57.456 -1.091 RESID 65 (L): CB 40.463 40.463 40.871 -0.408 RESID 65 (L): H 7.700 7.700 8.199 -0.499 RESID 66 (N): N 116.208 116.208 115.416 0.792 RESID 66 (N): HA 4.739 4.739 4.504 0.235 RESID 66 (N): C 176.008 176.008 175.795 0.213 RESID 66 (N): CA 53.886 53.886 54.525 -0.639 RESID 66 (N): CB 39.259 39.259 38.905 0.354 RESID 66 (N): H 7.533 7.533 7.809 -0.276 RESID 67 (E): N 120.300 120.300 118.970 1.330 RESID 67 (E): HA 4.489 4.489 4.438 0.051 RESID 67 (E): C 175.410 175.410 176.068 -0.658 RESID 67 (E): CA 54.966 54.966 55.350 -0.384 RESID 67 (E): CB 28.420 28.420 30.625 -2.205 RESID 67 (E): H 7.948 7.948 7.547 0.401 RESID 68 (L): N 120.037 120.037 121.767 -1.730 RESID 68 (L): HA 4.130 4.130 4.267 -0.137 RESID 68 (L): C 178.720 178.720 177.781 0.939 RESID 68 (L): CA 54.706 54.706 54.730 -0.024 RESID 68 (L): CB 41.508 41.508 41.913 -0.405 RESID 68 (L): H 9.451 9.451 8.434 1.017 RESID 69 (D): N 120.774 120.774 125.909 -5.135 RESID 69 (D): HA 4.177 4.177 4.120 0.057 RESID 69 (D): C 179.446 179.446 178.307 1.139 RESID 69 (D): CA 58.637 58.637 58.697 -0.060 RESID 69 (D): CB 40.854 40.854 40.353 0.501 RESID 69 (D): H 8.445 8.445 8.734 -0.289 RESID 70 (W): N 117.865 117.865 119.132 -1.267 RESID 70 (W): HA 4.118 4.118 3.979 0.139 RESID 70 (W): C 176.983 176.983 177.970 -0.987 RESID 70 (W): CA 60.103 60.103 59.507 0.596 RESID 70 (W): CB 28.391 28.391 29.306 -0.915 RESID 70 (W): H 8.809 8.809 7.919 0.890 RESID 71 (D): N 116.993 116.993 118.923 -1.930 RESID 71 (D): HA 3.862 3.862 3.970 -0.108 RESID 71 (D): C 175.218 175.218 177.729 -2.511 RESID 71 (D): CA 57.453 57.453 57.285 0.168 RESID 71 (D): CB 38.723 38.723 39.764 -1.041 RESID 71 (D): H 6.134 6.134 7.485 -1.351 RESID 72 (I): N 115.361 115.361 120.076 -4.715 RESID 72 (I): HA 2.872 2.872 3.415 -0.543 RESID 72 (I): C 177.097 177.097 177.563 -0.466 RESID 72 (I): CA 66.119 66.119 65.070 1.049 RESID 72 (I): CB 38.279 38.279 37.681 0.598 RESID 72 (I): H 7.302 7.302 7.489 -0.187 RESID 73 (Y): N 116.121 116.121 120.408 -4.287 RESID 73 (Y): HA 3.741 3.741 3.974 -0.233 RESID 73 (Y): C 178.827 178.827 177.292 1.535 RESID 73 (Y): CA 62.150 62.150 61.943 0.207 RESID 73 (Y): CB 38.172 38.172 38.547 -0.375 RESID 73 (Y): H 7.327 7.327 7.447 -0.120 RESID 74 (Y): N 121.029 121.029 117.477 3.552 RESID 74 (Y): HA 4.276 4.276 4.259 0.017 RESID 74 (Y): C 178.165 178.165 178.478 -0.313 RESID 74 (Y): CA 59.277 59.277 58.743 0.534 RESID 74 (Y): CB 35.784 35.784 37.748 -1.964 RESID 74 (Y): H 8.922 8.922 7.708 1.214 RESID 75 (W): N 121.118 121.118 119.515 1.603 RESID 75 (W): HA 4.755 4.755 4.611 0.144 RESID 75 (W): C 180.599 180.599 177.516 3.083 RESID 75 (W): CA 57.770 57.770 58.615 -0.845 RESID 75 (W): CB 28.411 28.411 27.932 0.479 RESID 75 (W): H 9.201 9.201 7.895 1.306 RESID 76 (A): N 122.129 122.129 119.924 2.205 RESID 76 (A): HA 3.956 3.956 4.265 -0.309 RESID 76 (A): C 177.546 177.546 177.638 -0.092 RESID 76 (A): CA 55.200 55.200 53.597 1.603 RESID 76 (A): CB 19.225 19.225 19.519 -0.294 RESID 76 (A): H 8.761 8.761 7.589 1.172 RESID 77 (T): N 102.584 102.584 109.288 -6.704 RESID 77 (T): HA 4.192 4.192 4.274 -0.082 RESID 77 (T): C 173.425 173.425 174.716 -1.291 RESID 77 (T): CA 60.767 60.767 59.765 1.002 RESID 77 (T): CB 69.573 69.573 70.133 -0.560 RESID 77 (T): H 7.411 7.411 7.323 0.088 RESID 78 (K): N 116.069 116.069 121.333 -5.264 RESID 78 (K): HA 2.830 2.830 4.228 -1.398 RESID 78 (K): C 174.514 174.514 175.305 -0.791 RESID 78 (K): CA 57.242 57.242 55.691 1.551 RESID 78 (K): CB 28.333 28.333 30.613 -2.280 RESID 78 (K): H 7.420 7.420 8.409 -0.989 RESID 79 (N): N 120.318 120.318 121.036 -0.718 RESID 79 (N): HA 4.797 4.797 4.700 0.097 RESID 79 (N): C 175.581 175.581 173.977 1.604 RESID 79 (N): CA 50.595 50.595 52.995 -2.400 RESID 79 (N): CB 36.999 36.999 38.987 -1.988 RESID 79 (N): H 8.828 8.828 7.093 1.735 RESID 80 (F): N 120.545 120.545 120.104 0.441 RESID 80 (F): HA 4.869 4.869 5.088 -0.219 RESID 80 (F): C 177.311 177.311 176.779 0.532 RESID 80 (F): CA 56.745 56.745 57.687 -0.942 RESID 80 (F): CB 38.211 38.211 39.381 -1.170 RESID 80 (F): H 7.581 7.581 8.290 -0.709 RESID 81 (K): N 118.568 118.568 119.842 -1.274 RESID 81 (K): HA 4.061 4.061 4.151 -0.090 RESID 81 (K): C 177.845 177.845 177.422 0.423 RESID 81 (K): CA 58.508 58.508 58.850 -0.342 RESID 81 (K): CB 32.091 32.091 31.816 0.275 RESID 81 (K): H 7.999 7.999 8.190 -0.191 RESID 82 (T): N 111.828 111.828 111.747 0.081 RESID 82 (T): HA 4.098 4.098 4.206 -0.108 RESID 82 (T): C 174.556 174.556 174.634 -0.078 RESID 82 (T): CA 63.796 63.796 62.028 1.768 RESID 82 (T): CB 68.509 68.509 69.180 -0.671 RESID 82 (T): H 7.419 7.419 7.888 -0.469 RESID 83 (S): N 115.546 115.546 118.743 -3.197 RESID 83 (S): HA 5.000 5.000 5.057 -0.057 RESID 83 (S): C 170.371 170.371 172.356 -1.985 RESID 83 (S): CA 54.673 54.673 56.481 -1.808 RESID 83 (S): CB 63.763 63.763 64.561 -0.798 RESID 83 (S): H 7.312 7.312 7.867 -0.555 RESID 84 (P): HA 4.555 4.555 4.692 -0.137 RESID 84 (P): C 176.855 176.855 176.746 0.109 RESID 84 (P): CA 62.540 62.540 62.830 -0.290 RESID 84 (P): CB 32.083 32.083 32.386 -0.303 RESID 85 (L): N 125.147 125.147 123.997 1.150 RESID 85 (L): HA 3.813 3.813 4.247 -0.434 RESID 85 (L): C 175.168 175.168 175.228 -0.060 RESID 85 (L): CA 52.337 52.337 52.147 0.190 RESID 85 (L): CB 42.360 42.360 41.658 0.702 RESID 85 (L): H 8.171 8.171 8.408 -0.237 RESID 86 (P): HA 4.508 4.508 4.633 -0.125 RESID 86 (P): C 177.111 177.111 176.526 0.585 RESID 86 (P): CA 62.261 62.261 61.899 0.362 RESID 86 (P): CB 32.775 32.775 32.905 -0.130 RESID 87 (D): N 123.224 123.224 120.419 2.805 RESID 87 (D): HA 4.155 4.155 4.149 0.006 RESID 87 (D): C 178.392 178.392 177.756 0.636 RESID 87 (D): CA 57.499 57.499 57.745 -0.246 RESID 87 (D): CB 40.120 40.120 40.579 -0.459 RESID 87 (D): H 8.649 8.649 8.519 0.130 RESID 88 (K): N 115.960 115.960 116.401 -0.441 RESID 88 (K): HA 3.831 3.831 3.792 0.039 RESID 88 (K): C 176.585 176.585 176.341 0.244 RESID 88 (K): CA 58.259 58.259 58.099 0.160 RESID 88 (K): CB 31.734 31.734 31.544 0.190 RESID 88 (K): H 8.344 8.344 8.153 0.191 RESID 89 (W): N 116.821 116.821 117.084 -0.263 RESID 89 (W): HA 4.814 4.814 4.723 0.091 RESID 89 (W): C 176.329 176.329 178.086 -1.757 RESID 89 (W): CA 56.147 56.147 56.379 -0.232 RESID 89 (W): CB 31.502 31.502 30.342 1.160 RESID 89 (W): H 7.145 7.145 7.104 0.041 RESID 90 (A): N 122.680 122.680 124.105 -1.425 RESID 90 (A): HA 3.866 3.866 4.044 -0.178 RESID 90 (A): C 177.965 177.965 177.303 0.662 RESID 90 (A): CA 54.711 54.711 54.447 0.265 RESID 90 (A): CB 18.379 18.379 18.600 -0.221 RESID 90 (A): H 7.456 7.456 7.613 -0.157 RESID 91 (N): N 114.054 114.054 112.682 1.372 RESID 91 (N): HA 4.815 4.815 4.763 0.052 RESID 91 (N): C 174.727 174.727 174.719 0.008 RESID 91 (N): CA 52.389 52.389 51.681 0.708 RESID 91 (N): CB 38.707 38.707 38.676 0.031 RESID 91 (N): H 8.318 8.318 7.963 0.355 RESID 92 (S): N 113.359 113.359 116.849 -3.490 RESID 92 (S): HA 4.649 4.649 4.453 0.196 RESID 92 (S): C 177.033 177.033 175.341 1.692 RESID 92 (S): CA 57.599 57.599 58.081 -0.482 RESID 92 (S): CB 64.454 64.454 64.262 0.192 RESID 92 (S): H 7.255 7.255 7.501 -0.246 RESID 93 (K): N 133.672 133.672 129.431 4.241 RESID 93 (K): HA 4.130 4.130 4.174 -0.044 RESID 93 (K): C 178.763 178.763 177.959 0.804 RESID 93 (K): CA 59.129 59.129 59.093 0.036 RESID 93 (K): CB 32.083 32.083 32.535 -0.452 RESID 93 (K): H 9.608 9.608 8.918 0.690 RESID 94 (L): N 122.086 122.086 120.910 1.176 RESID 94 (L): HA 4.351 4.351 4.163 0.188 RESID 94 (L): C 178.663 178.663 178.285 0.378 RESID 94 (L): CA 57.236 57.236 58.167 -0.931 RESID 94 (L): CB 41.161 41.161 41.811 -0.650 RESID 94 (L): H 8.000 8.000 8.162 -0.162 RESID 95 (L): N 118.720 118.720 119.013 -0.293 RESID 95 (L): HA 3.925 3.925 3.922 0.003 RESID 95 (L): C 178.530 178.530 178.394 0.136 RESID 95 (L): CA 57.381 57.381 58.044 -0.663 RESID 95 (L): CB 40.924 40.924 41.751 -0.827 RESID 95 (L): H 7.997 7.997 7.866 0.131 RESID 96 (K): N 117.880 117.880 118.795 -0.915 RESID 96 (K): HA 4.256 4.256 3.955 0.301 RESID 96 (K): C 179.147 179.147 179.326 -0.179 RESID 96 (K): CA 59.462 59.462 60.047 -0.585 RESID 96 (K): CB 31.920 31.920 32.053 -0.133 RESID 96 (K): H 7.341 7.341 7.582 -0.241 RESID 97 (Q): N 119.660 119.660 118.421 1.239 RESID 97 (Q): HA 4.194 4.194 4.268 -0.074 RESID 97 (Q): C 179.040 179.040 178.763 0.277 RESID 97 (Q): CA 59.082 59.082 58.482 0.600 RESID 97 (Q): CB 29.047 29.047 28.498 0.549 RESID 97 (Q): H 8.007 8.007 8.210 -0.203 RESID 98 (L): N 122.983 122.983 121.530 1.453 RESID 98 (L): HA 3.851 3.851 4.132 -0.281 RESID 98 (L): C 178.841 178.841 178.746 0.095 RESID 98 (L): CA 58.081 58.081 57.628 0.453 RESID 98 (L): CB 41.896 41.896 41.508 0.388 RESID 98 (L): H 8.425 8.425 8.086 0.339 RESID 99 (Q): N 119.099 119.099 119.150 -0.051 RESID 99 (Q): HA 4.640 4.640 4.367 0.273 RESID 99 (Q): C 179.660 179.660 178.984 0.676 RESID 99 (Q): CA 57.816 57.816 58.980 -1.163 RESID 99 (Q): CB 27.417 27.417 28.856 -1.439 RESID 99 (Q): H 8.594 8.594 8.434 0.160 RESID 100 (E): N 120.803 120.803 120.186 0.617 RESID 100 (E): HA 4.111 4.111 4.121 -0.010 RESID 100 (E): C 178.870 178.870 179.159 -0.289 RESID 100 (E): CA 59.449 59.449 59.317 0.132 RESID 100 (E): CB 29.380 29.380 29.716 -0.336 RESID 100 (E): H 8.353 8.353 8.118 0.235 RESID 101 (F): N 120.752 120.752 120.009 0.743 RESID 101 (F): HA 4.473 4.473 4.442 0.031 RESID 101 (F): C 177.289 177.289 177.037 0.252 RESID 101 (F): CA 61.117 61.117 60.875 0.242 RESID 101 (F): CB 39.703 39.703 39.717 -0.014 RESID 101 (F): H 8.544 8.544 8.232 0.312 RESID 102 (S): N 112.889 112.889 114.335 -1.446 RESID 102 (S): HA 3.821 3.821 4.021 -0.200 RESID 102 (S): C 176.414 176.414 176.940 -0.526 RESID 102 (S): CA 61.123 61.123 60.943 0.180 RESID 102 (S): CB 63.193 63.193 63.307 -0.114 RESID 102 (S): H 8.314 8.314 8.263 0.051 RESID 103 (E): N 118.066 118.066 120.600 -2.534 RESID 103 (E): HA 4.114 4.114 4.202 -0.088 RESID 103 (E): C 177.375 177.375 177.264 0.111 RESID 103 (E): CA 57.801 57.801 58.513 -0.712 RESID 103 (E): CB 30.026 30.026 29.435 0.591 RESID 103 (E): H 7.809 7.809 7.858 -0.049 RESID 104 (N): N 117.241 117.241 117.362 -0.121 RESID 104 (N): HA 4.647 4.647 4.810 -0.163 RESID 104 (N): C 175.752 175.752 174.670 1.082 RESID 104 (N): CA 53.739 53.739 53.012 0.727 RESID 104 (N): CB 38.622 38.622 38.464 0.158 RESID 104 (N): H 7.917 7.917 7.562 0.355 RESID 105 (K): N 121.903 121.903 121.393 0.510 RESID 105 (K): HA 4.068 4.068 4.095 -0.027 RESID 105 (K): C 177.311 177.311 176.064 1.247 RESID 105 (K): CA 57.374 57.374 56.213 1.161 RESID 105 (K): CB 32.037 32.037 30.374 1.663 RESID 105 (K): H 8.093 8.093 7.463 0.630 RESID 106 (E): N 119.595 119.595 118.354 1.241 RESID 106 (E): HA 4.269 4.269 4.344 -0.075 RESID 106 (E): C 176.585 176.585 177.045 -0.460 RESID 106 (E): CA 56.691 56.691 56.693 -0.002 RESID 106 (E): CB 29.700 29.700 29.556 0.144 RESID 106 (E): H 8.200 8.200 7.698 0.502 RESID 107 (K): N 120.538 120.538 118.167 2.371 RESID 107 (K): HA 4.267 4.267 4.294 -0.027 RESID 107 (K): C 176.435 176.435 176.329 0.106 RESID 107 (K): CA 56.452 56.452 56.701 -0.249 RESID 107 (K): CB 33.110 33.110 32.327 0.783 RESID 107 (K): H 7.838 7.838 8.493 -0.655 RESID 108 (E): N 122.869 122.869 118.683 4.186 RESID 108 (E): HA 4.317 4.317 4.652 -0.335 RESID 108 (E): C 175.403 175.403 175.459 -0.056 RESID 108 (E): CA 56.565 56.565 55.073 1.492 RESID 108 (E): CB 30.057 30.057 31.861 -1.804 RESID 108 (E): H 8.313 8.313 7.578 0.735 N HA C CA CB H RESID 11 (M): -2.346 -0.330 0.265 0.418 -1.740 -0.381 RESID 12 (I): -4.261 0.056 -0.331 -0.558 1.544 -0.609 RESID 13 (K): 0.796 -0.073 -0.275 0.453 0.564 0.313 RESID 14 (R): 4.117 -0.006 0.207 0.258 3.220 0.458 RESID 15 (T): -1.173 0.254 -0.633 -3.575 0.804 0.248 RESID 16 (N): 0.788 -0.092 0.696 -0.096 -0.500 0.261 RESID 17 (E): -3.049 0.004 -0.374 -0.110 1.043 -0.340 RESID 18 (P): ----- 0.073 0.147 0.563 -0.109 ----- RESID 19 (L): 1.764 -0.088 -0.481 0.536 0.552 0.226 RESID 20 (D): -4.056 -0.061 1.161 -0.307 -1.185 0.307 RESID 21 (K): 2.536 0.114 -0.393 -0.958 -0.297 -0.838 RESID 22 (K): 3.488 -0.004 -0.410 0.243 0.391 0.263 RESID 23 (R): -2.462 -0.304 -0.848 1.025 0.097 0.547 RESID 24 (A): -2.443 -0.078 0.459 0.079 -0.248 -0.212 RESID 25 (R): 1.601 0.115 -0.958 0.019 -0.559 0.121 RESID 26 (L): -1.634 0.012 1.564 -0.089 -0.465 0.239 RESID 27 (I): 4.769 -0.168 -0.747 0.751 0.096 0.537 RESID 28 (Y): 0.762 0.214 1.027 -0.655 -0.529 -0.192 RESID 29 (Q): -0.921 0.024 0.306 -0.177 0.863 0.850 RESID 30 (S): 0.587 -0.143 -5.064 0.792 0.200 -0.315 RESID 31 (R): -5.273 0.264 0.145 -1.880 -0.075 -0.447 RESID 32 (K): -0.442 0.338 1.081 -1.962 -0.768 -0.274 RESID 33 (R): -2.216 0.080 1.591 -2.245 -5.475 0.682 RESID 34 (G): -0.160 ----- ----- 0.690 ----- 0.016 RESID 35 (I): ----- 0.257 -0.285 -1.833 -1.425 -0.408 RESID 36 (L): 1.770 0.010 -0.722 0.082 1.177 -0.125 RESID 37 (E): -0.050 -0.326 0.697 2.407 -0.106 1.487 RESID 38 (T): -2.779 -0.171 -1.174 -0.377 -0.306 -1.242 RESID 39 (D): 0.857 0.099 0.395 -0.052 1.064 0.266 RESID 40 (L): -0.962 0.002 1.241 0.459 0.022 0.603 RESID 41 (L): -0.701 0.147 -0.954 0.150 1.281 -0.015 RESID 42 (L): -2.624 0.200 -0.131 -0.353 -1.038 0.582 RESID 43 (S): -0.376 -0.218 1.101 -0.146 -0.217 0.162 RESID 44 (G): 0.608 ----- 0.068 0.343 ----- 0.058 RESID 45 (F): 2.800 -0.270 1.176 0.559 1.144 0.624 RESID 46 (A): -0.368 -0.163 0.823 -0.142 -0.062 0.925 RESID 47 (A): -3.145 -0.044 -0.786 -0.614 -0.218 -0.338 RESID 48 (K): -3.042 0.102 -1.025 -1.076 1.147 -0.400 RESID 49 (Y): -4.465 0.218 0.588 -0.734 2.175 -0.096 RESID 50 (L): 3.642 -0.060 1.926 2.319 -0.252 0.245 RESID 51 (K): -1.511 -0.203 -1.374 0.384 -1.001 0.966 RESID 52 (K): -0.373 0.230 -0.573 -1.467 0.075 -0.162 RESID 53 (M): 0.574 -0.049 0.121 1.274 0.615 -0.606 RESID 54 (N): -1.138 -0.070 -0.788 -1.363 -2.473 0.370 RESID 55 (E): -4.692 -0.130 0.223 1.018 0.090 -0.028 RESID 56 (E): 2.770 0.084 0.810 0.621 0.144 -0.412 RESID 57 (E): 2.249 -0.036 0.107 0.896 -0.560 0.779 RESID 58 (L): -0.949 0.006 -0.132 -0.624 0.041 0.480 RESID 59 (E): 0.778 0.205 0.468 -0.407 -0.184 -0.466 RESID 60 (E): 0.540 0.087 -0.232 0.592 -0.062 0.044 RESID 61 (Y): 1.271 -0.098 -1.122 1.319 -0.282 0.455 RESID 62 (D): -0.812 0.086 0.241 -0.854 0.941 0.136 RESID 63 (S): -3.270 0.056 2.976 0.160 -0.671 0.107 RESID 64 (L): 6.552 -0.061 -0.675 1.169 -1.865 1.177 RESID 65 (L): -5.149 0.030 0.187 -1.091 -0.408 -0.499 RESID 66 (N): 0.792 0.235 0.213 -0.639 0.354 -0.276 RESID 67 (E): 1.330 0.051 -0.658 -0.384 -2.205 0.401 RESID 68 (L): -1.730 -0.137 0.939 -0.024 -0.405 1.017 RESID 69 (D): -5.135 0.057 1.139 -0.060 0.501 -0.289 RESID 70 (W): -1.267 0.139 -0.987 0.596 -0.915 0.890 RESID 71 (D): -1.930 -0.108 -2.511 0.168 -1.041 -1.351 RESID 72 (I): -4.715 -0.543 -0.466 1.049 0.598 -0.187 RESID 73 (Y): -4.287 -0.233 1.535 0.207 -0.375 -0.120 RESID 74 (Y): 3.552 0.017 -0.313 0.534 -1.964 1.214 RESID 75 (W): 1.603 0.144 3.083 -0.845 0.479 1.306 RESID 76 (A): 2.205 -0.309 -0.092 1.603 -0.294 1.172 RESID 77 (T): -6.704 -0.082 -1.291 1.002 -0.560 0.088 RESID 78 (K): -5.264 -1.398 -0.791 1.551 -2.280 -0.989 RESID 79 (N): -0.718 0.097 1.604 -2.400 -1.988 1.735 RESID 80 (F): 0.441 -0.219 0.532 -0.942 -1.170 -0.709 RESID 81 (K): -1.274 -0.090 0.423 -0.342 0.275 -0.191 RESID 82 (T): 0.081 -0.108 -0.078 1.768 -0.671 -0.469 RESID 83 (S): -3.197 -0.057 -1.985 -1.808 -0.798 -0.555 RESID 84 (P): ----- -0.137 0.109 -0.290 -0.303 ----- RESID 85 (L): 1.150 -0.434 -0.060 0.190 0.702 -0.237 RESID 86 (P): ----- -0.125 0.585 0.362 -0.130 ----- RESID 87 (D): 2.805 0.006 0.636 -0.246 -0.459 0.130 RESID 88 (K): -0.441 0.039 0.244 0.160 0.190 0.191 RESID 89 (W): -0.263 0.091 -1.757 -0.232 1.160 0.041 RESID 90 (A): -1.425 -0.178 0.662 0.265 -0.221 -0.157 RESID 91 (N): 1.372 0.052 0.008 0.708 0.031 0.355 RESID 92 (S): -3.490 0.196 1.692 -0.482 0.192 -0.246 RESID 93 (K): 4.241 -0.044 0.804 0.036 -0.452 0.690 RESID 94 (L): 1.176 0.188 0.378 -0.931 -0.650 -0.162 RESID 95 (L): -0.293 0.003 0.136 -0.663 -0.827 0.131 RESID 96 (K): -0.915 0.301 -0.179 -0.585 -0.133 -0.241 RESID 97 (Q): 1.239 -0.074 0.277 0.600 0.549 -0.203 RESID 98 (L): 1.453 -0.281 0.095 0.453 0.388 0.339 RESID 99 (Q): -0.051 0.273 0.676 -1.163 -1.439 0.160 RESID 100 (E): 0.617 -0.010 -0.289 0.132 -0.336 0.235 RESID 101 (F): 0.743 0.031 0.252 0.242 -0.014 0.312 RESID 102 (S): -1.446 -0.200 -0.526 0.180 -0.114 0.051 RESID 103 (E): -2.534 -0.088 0.111 -0.712 0.591 -0.049 RESID 104 (N): -0.121 -0.163 1.082 0.727 0.158 0.355 RESID 105 (K): 0.510 -0.027 1.247 1.161 1.663 0.630 RESID 106 (E): 1.241 -0.075 -0.460 -0.002 0.144 0.502 RESID 107 (K): 2.371 -0.027 0.106 -0.249 0.783 -0.655 RESID 108 (E): 4.186 -0.335 -0.056 1.492 -1.804 0.735 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 94 Average Difference: 0.376 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 101 Average Difference: 0.040 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 98 Average Difference: -0.087 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 99 Average Difference: 0.019 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 97 Average Difference: 0.187 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 95 Average Difference: -0.123 +/- 0.568 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.482 0.160 RESID 10 (H): C 174.891 174.891 174.497 0.394 RESID 10 (H): CA 56.030 56.030 56.078 -0.048 RESID 10 (H): CB 30.113 30.113 30.211 -0.098 RESID 11 (M): N 121.211 121.211 119.318 1.893 RESID 11 (M): HA 4.417 4.417 4.813 -0.396 RESID 11 (M): C 175.709 175.709 175.510 0.199 RESID 11 (M): CA 55.405 55.405 54.834 0.571 RESID 11 (M): CB 32.776 32.776 35.328 -2.552 RESID 11 (M): H 8.179 8.179 8.309 -0.130 RESID 12 (I): N 122.511 122.511 124.405 -1.894 RESID 12 (I): HA 4.123 4.123 4.139 -0.016 RESID 12 (I): C 175.809 175.809 175.841 -0.032 RESID 12 (I): CA 60.802 60.802 61.457 -0.655 RESID 12 (I): CB 38.531 38.531 38.305 0.226 RESID 12 (I): H 8.088 8.088 8.495 -0.407 RESID 13 (K): N 126.072 126.072 129.021 -2.949 RESID 13 (K): HA 4.328 4.328 4.391 -0.063 RESID 13 (K): C 176.108 176.108 176.740 -0.632 RESID 13 (K): CA 56.053 56.053 56.508 -0.455 RESID 13 (K): CB 32.915 32.915 32.719 0.196 RESID 13 (K): H 8.381 8.381 8.585 -0.204 RESID 14 (R): N 123.714 123.714 124.694 -0.980 RESID 14 (R): HA 4.444 4.444 4.395 0.049 RESID 14 (R): C 176.428 176.428 175.963 0.465 RESID 14 (R): CA 55.742 55.742 55.929 -0.187 RESID 14 (R): CB 30.781 30.781 30.003 0.778 RESID 14 (R): H 8.484 8.484 8.850 -0.366 RESID 15 (T): N 115.338 115.338 113.762 1.576 RESID 15 (T): HA 4.367 4.367 4.188 0.179 RESID 15 (T): C 174.172 174.172 174.415 -0.243 RESID 15 (T): CA 61.501 61.501 62.383 -0.882 RESID 15 (T): CB 69.868 69.868 67.728 2.140 RESID 15 (T): H 8.279 8.279 7.739 0.540 RESID 16 (N): N 120.727 120.727 123.103 -2.376 RESID 16 (N): HA 4.678 4.678 4.777 -0.099 RESID 16 (N): C 174.482 174.482 173.014 1.468 RESID 16 (N): CA 53.072 53.072 53.203 -0.131 RESID 16 (N): CB 38.381 38.381 40.865 -2.484 RESID 16 (N): H 8.612 8.612 7.970 0.642 RESID 17 (E): N 123.790 123.790 124.220 -0.430 RESID 17 (E): HA 4.601 4.601 4.732 -0.131 RESID 17 (E): C 173.823 173.823 174.641 -0.818 RESID 17 (E): CA 53.965 53.965 52.644 1.321 RESID 17 (E): CB 31.763 31.763 31.095 0.668 RESID 17 (E): H 8.113 8.113 8.580 -0.467 RESID 18 (P): HA 4.515 4.515 4.384 0.131 RESID 18 (P): C 177.709 177.709 177.657 0.052 RESID 18 (P): CA 62.765 62.765 62.302 0.463 RESID 18 (P): CB 32.481 32.481 32.550 -0.069 RESID 19 (L): N 123.760 123.760 123.025 0.735 RESID 19 (L): HA 4.006 4.006 4.050 -0.044 RESID 19 (L): C 178.307 178.307 178.359 -0.052 RESID 19 (L): CA 58.463 58.463 58.226 0.237 RESID 19 (L): CB 41.798 41.798 41.515 0.283 RESID 19 (L): H 8.720 8.720 8.547 0.173 RESID 20 (D): N 115.650 115.650 117.783 -2.133 RESID 20 (D): HA 4.361 4.361 4.334 0.027 RESID 20 (D): C 179.531 179.531 178.206 1.325 RESID 20 (D): CA 57.087 57.087 57.766 -0.679 RESID 20 (D): CB 39.321 39.321 40.727 -1.406 RESID 20 (D): H 8.829 8.829 8.864 -0.035 RESID 21 (K): N 121.462 121.462 118.913 2.549 RESID 21 (K): HA 4.132 4.132 4.080 0.052 RESID 21 (K): C 178.421 178.421 178.659 -0.238 RESID 21 (K): CA 58.283 58.283 58.844 -0.561 RESID 21 (K): CB 31.980 31.980 32.391 -0.410 RESID 21 (K): H 7.352 7.352 7.482 -0.130 RESID 22 (K): N 123.296 123.296 120.965 2.331 RESID 22 (K): HA 3.990 3.990 4.114 -0.124 RESID 22 (K): C 178.179 178.179 178.384 -0.205 RESID 22 (K): CA 59.854 59.854 59.543 0.311 RESID 22 (K): CB 32.787 32.787 32.408 0.379 RESID 22 (K): H 8.407 8.407 8.067 0.340 RESID 23 (R): N 116.950 116.950 118.880 -1.930 RESID 23 (R): HA 3.734 3.734 3.954 -0.220 RESID 23 (R): C 177.460 177.460 178.226 -0.766 RESID 23 (R): CA 60.505 60.505 59.644 0.861 RESID 23 (R): CB 30.267 30.267 30.157 0.110 RESID 23 (R): H 8.594 8.594 8.092 0.502 RESID 24 (A): N 118.391 118.391 120.309 -1.918 RESID 24 (A): HA 4.044 4.044 4.103 -0.059 RESID 24 (A): C 180.514 180.514 179.669 0.845 RESID 24 (A): CA 55.069 55.069 54.966 0.103 RESID 24 (A): CB 17.934 17.934 18.175 -0.241 RESID 24 (A): H 7.505 7.505 7.863 -0.358 RESID 25 (R): N 120.413 120.413 119.255 1.158 RESID 25 (R): HA 4.207 4.207 4.171 0.036 RESID 25 (R): C 178.058 178.058 178.715 -0.657 RESID 25 (R): CA 59.393 59.393 58.970 0.423 RESID 25 (R): CB 29.612 29.612 30.275 -0.663 RESID 25 (R): H 8.291 8.291 7.766 0.525 RESID 26 (L): N 119.205 119.205 120.524 -1.319 RESID 26 (L): HA 4.145 4.145 4.104 0.041 RESID 26 (L): C 180.642 180.642 179.318 1.324 RESID 26 (L): CA 57.775 57.775 58.077 -0.302 RESID 26 (L): CB 41.700 41.700 42.032 -0.332 RESID 26 (L): H 8.305 8.305 8.284 0.021 RESID 27 (I): N 123.643 123.643 118.553 5.090 RESID 27 (I): HA 3.601 3.601 3.778 -0.177 RESID 27 (I): C 177.716 177.716 178.607 -0.891 RESID 27 (I): CA 66.152 66.152 65.310 0.842 RESID 27 (I): CB 37.841 37.841 37.797 0.044 RESID 27 (I): H 8.488 8.488 7.782 0.706 RESID 28 (Y): N 121.443 121.443 120.236 1.207 RESID 28 (Y): HA 4.215 4.215 4.056 0.159 RESID 28 (Y): C 178.656 178.656 177.576 1.080 RESID 28 (Y): CA 61.443 61.443 61.818 -0.375 RESID 28 (Y): CB 37.834 37.834 38.547 -0.713 RESID 28 (Y): H 7.832 7.832 7.722 0.110 RESID 29 (Q): N 115.999 115.999 117.235 -1.236 RESID 29 (Q): HA 3.861 3.861 4.004 -0.143 RESID 29 (Q): C 178.537 178.537 178.275 0.262 RESID 29 (Q): CA 58.197 58.197 58.075 0.122 RESID 29 (Q): CB 29.288 29.288 28.716 0.572 RESID 29 (Q): H 8.965 8.965 8.165 0.800 RESID 30 (S): N 115.599 115.599 116.052 -0.453 RESID 30 (S): HA 4.100 4.100 4.204 -0.104 RESID 30 (S): C 171.004 171.004 176.064 -5.060 RESID 30 (S): CA 61.818 61.818 62.316 -0.498 RESID 30 (S): CB 63.196 63.196 63.199 -0.003 RESID 30 (S): H 7.643 7.643 8.127 -0.484 RESID 31 (R): N 114.000 114.000 118.733 -4.733 RESID 31 (R): HA 4.626 4.626 4.496 0.130 RESID 31 (R): C 176.556 176.556 176.493 0.063 RESID 31 (R): CA 55.010 55.010 56.843 -1.833 RESID 31 (R): CB 30.659 30.659 30.751 -0.092 RESID 31 (R): H 6.987 6.987 7.242 -0.255 RESID 32 (K): N 120.507 120.507 121.461 -0.954 RESID 32 (K): HA 4.505 4.505 4.248 0.257 RESID 32 (K): C 176.577 176.577 175.517 1.060 RESID 32 (K): CA 54.191 54.191 55.911 -1.720 RESID 32 (K): CB 31.070 31.070 32.731 -1.661 RESID 32 (K): H 7.245 7.245 7.293 -0.048 RESID 33 (R): N 119.630 119.630 122.398 -2.768 RESID 33 (R): HA 4.476 4.476 4.388 0.088 RESID 33 (R): C 177.289 177.289 176.358 0.931 RESID 33 (R): CA 52.389 52.389 55.253 -2.864 RESID 33 (R): CB 27.343 27.343 32.839 -5.496 RESID 33 (R): H 8.831 8.831 8.218 0.613 RESID 34 (G): N 107.776 107.776 109.500 -1.724 RESID 34 (G): CA 45.913 45.913 46.115 -0.203 RESID 34 (G): H 8.652 8.652 8.556 0.096 RESID 35 (I): HA 4.346 4.346 4.192 0.154 RESID 35 (I): C 175.624 175.624 175.736 -0.112 RESID 35 (I): CA 58.004 58.004 59.359 -1.355 RESID 35 (I): CB 38.883 38.883 40.267 -1.384 RESID 35 (I): H 6.841 6.841 7.079 -0.238 RESID 36 (L): N 128.200 128.200 123.594 4.606 RESID 36 (L): HA 3.940 3.940 4.072 -0.132 RESID 36 (L): C 177.994 177.994 178.572 -0.578 RESID 36 (L): CA 58.018 58.018 56.765 1.253 RESID 36 (L): CB 41.883 41.883 40.234 1.649 RESID 36 (L): H 8.518 8.518 8.594 -0.076 RESID 37 (E): N 118.515 118.515 118.600 -0.085 RESID 37 (E): HA 3.540 3.540 3.870 -0.330 RESID 37 (E): C 179.332 179.332 178.372 0.960 RESID 37 (E): CA 61.507 61.507 59.732 1.775 RESID 37 (E): CB 27.735 27.735 28.282 -0.547 RESID 37 (E): H 9.964 9.964 8.168 1.796 RESID 38 (T): N 111.283 111.283 113.588 -2.305 RESID 38 (T): HA 3.867 3.867 3.989 -0.122 RESID 38 (T): C 175.061 175.061 176.008 -0.947 RESID 38 (T): CA 65.735 65.735 66.558 -0.823 RESID 38 (T): CB 67.623 67.623 68.234 -0.611 RESID 38 (T): H 6.425 6.425 7.673 -1.248 RESID 39 (D): N 124.325 124.325 123.249 1.076 RESID 39 (D): HA 4.513 4.513 4.349 0.164 RESID 39 (D): C 179.225 179.225 178.259 0.966 RESID 39 (D): CA 57.098 57.098 57.427 -0.329 RESID 39 (D): CB 41.883 41.883 40.800 1.083 RESID 39 (D): H 7.997 7.997 7.570 0.427 RESID 40 (L): N 118.757 118.757 119.423 -0.666 RESID 40 (L): HA 4.011 4.011 4.026 -0.015 RESID 40 (L): C 180.528 180.528 179.294 1.234 RESID 40 (L): CA 58.092 58.092 57.545 0.547 RESID 40 (L): CB 41.798 41.798 41.830 -0.032 RESID 40 (L): H 8.623 8.623 7.666 0.957 RESID 41 (L): N 119.923 119.923 120.741 -0.818 RESID 41 (L): HA 4.393 4.393 4.156 0.237 RESID 41 (L): C 177.631 177.631 178.606 -0.975 RESID 41 (L): CA 58.357 58.357 58.170 0.187 RESID 41 (L): CB 43.339 43.339 42.033 1.306 RESID 41 (L): H 7.382 7.382 7.308 0.074 RESID 42 (L): N 115.623 115.623 117.943 -2.320 RESID 42 (L): HA 4.273 4.273 4.032 0.241 RESID 42 (L): C 179.489 179.489 179.304 0.185 RESID 42 (L): CA 57.569 57.569 57.980 -0.411 RESID 42 (L): CB 40.484 40.484 41.573 -1.089 RESID 42 (L): H 8.963 8.963 8.479 0.484 RESID 43 (S): N 115.349 115.349 115.519 -0.170 RESID 43 (S): HA 4.039 4.039 4.235 -0.196 RESID 43 (S): C 178.200 178.200 177.134 1.066 RESID 43 (S): CA 62.665 62.665 62.977 -0.312 RESID 43 (S): CB 62.476 62.476 62.850 -0.374 RESID 43 (S): H 8.535 8.535 8.478 0.057 RESID 44 (G): N 110.034 110.034 109.529 0.505 RESID 44 (G): C 175.624 175.624 175.570 0.054 RESID 44 (G): CA 47.144 47.144 46.867 0.277 RESID 44 (G): H 7.812 7.812 7.763 0.049 RESID 45 (F): N 125.487 125.487 122.691 2.796 RESID 45 (F): HA 2.938 2.938 3.298 -0.360 RESID 45 (F): C 177.482 177.482 176.467 1.015 RESID 45 (F): CA 61.245 61.245 60.753 0.492 RESID 45 (F): CB 39.919 39.919 38.840 1.079 RESID 45 (F): H 8.542 8.542 7.886 0.656 RESID 46 (A): N 121.034 121.034 121.611 -0.577 RESID 46 (A): HA 3.732 3.732 3.832 -0.100 RESID 46 (A): C 179.916 179.916 178.970 0.946 RESID 46 (A): CA 54.708 54.708 54.681 0.028 RESID 46 (A): CB 18.097 18.097 18.133 -0.036 RESID 46 (A): H 9.262 9.262 8.209 1.053 RESID 47 (A): N 117.642 117.642 120.951 -3.309 RESID 47 (A): HA 3.971 3.971 4.082 -0.111 RESID 47 (A): C 178.250 178.250 178.880 -0.630 RESID 47 (A): CA 54.383 54.383 54.606 -0.223 RESID 47 (A): CB 18.201 18.201 18.472 -0.271 RESID 47 (A): H 7.481 7.481 7.707 -0.226 RESID 48 (K): N 115.388 115.388 117.767 -2.379 RESID 48 (K): HA 4.100 4.100 4.053 0.047 RESID 48 (K): C 177.845 177.845 178.407 -0.562 RESID 48 (K): CA 57.760 57.760 58.756 -0.996 RESID 48 (K): CB 33.786 33.786 33.001 0.785 RESID 48 (K): H 7.056 7.056 7.605 -0.549 RESID 49 (Y): N 112.714 112.714 117.104 -4.390 RESID 49 (Y): HA 4.296 4.296 4.031 0.265 RESID 49 (Y): C 178.272 178.272 178.506 -0.234 RESID 49 (Y): CA 60.123 60.123 61.342 -1.219 RESID 49 (Y): CB 40.260 40.260 38.032 2.228 RESID 49 (Y): H 7.941 7.941 7.922 0.019 RESID 50 (L): N 120.890 120.890 118.148 2.742 RESID 50 (L): HA 3.975 3.975 3.954 0.021 RESID 50 (L): C 180.108 180.108 178.020 2.088 RESID 50 (L): CA 59.709 59.709 56.833 2.876 RESID 50 (L): CB 40.837 40.837 41.373 -0.536 RESID 50 (L): H 7.945 7.945 7.593 0.352 RESID 51 (K): N 115.335 115.335 117.764 -2.429 RESID 51 (K): HA 3.858 3.858 4.076 -0.218 RESID 51 (K): C 176.051 176.051 177.203 -1.152 RESID 51 (K): CA 58.805 58.805 58.198 0.607 RESID 51 (K): CB 31.507 31.507 32.393 -0.886 RESID 51 (K): H 8.463 8.463 8.159 0.304 RESID 52 (K): N 115.175 115.175 116.157 -0.982 RESID 52 (K): HA 4.410 4.410 4.390 0.020 RESID 52 (K): C 176.777 176.777 175.528 1.249 RESID 52 (K): CA 55.085 55.085 55.393 -0.308 RESID 52 (K): CB 33.116 33.116 33.355 -0.239 RESID 52 (K): H 7.232 7.232 7.658 -0.426 RESID 53 (M): N 120.127 120.127 120.904 -0.777 RESID 53 (M): HA 4.485 4.485 4.383 0.102 RESID 53 (M): C 176.179 176.179 174.979 1.200 RESID 53 (M): CA 57.091 57.091 55.816 1.275 RESID 53 (M): CB 34.125 34.125 33.454 0.671 RESID 53 (M): H 7.175 7.175 7.432 -0.257 RESID 54 (N): N 120.819 120.819 123.741 -2.922 RESID 54 (N): HA 4.765 4.765 4.780 -0.015 RESID 54 (N): C 175.154 175.154 176.173 -1.019 RESID 54 (N): CA 50.941 50.941 52.498 -1.557 RESID 54 (N): CB 38.535 38.535 39.277 -0.742 RESID 54 (N): H 9.045 9.045 8.520 0.525 RESID 55 (E): N 116.971 116.971 121.410 -4.439 RESID 55 (E): HA 3.824 3.824 3.972 -0.148 RESID 55 (E): C 178.122 178.122 178.293 -0.171 RESID 55 (E): CA 61.252 61.252 60.194 1.058 RESID 55 (E): CB 29.669 29.669 29.472 0.197 RESID 55 (E): H 8.891 8.891 8.929 -0.038 RESID 56 (E): N 119.652 119.652 118.514 1.138 RESID 56 (E): HA 4.137 4.137 4.103 0.034 RESID 56 (E): C 179.937 179.937 178.635 1.302 RESID 56 (E): CA 59.816 59.816 59.238 0.578 RESID 56 (E): CB 29.082 29.082 28.879 0.203 RESID 56 (E): H 8.366 8.366 8.629 -0.263 RESID 57 (E): N 122.119 122.119 119.049 3.070 RESID 57 (E): HA 4.265 4.265 4.228 0.037 RESID 57 (E): C 179.332 179.332 179.101 0.231 RESID 57 (E): CA 59.159 59.159 58.512 0.647 RESID 57 (E): CB 29.300 29.300 29.159 0.141 RESID 57 (E): H 8.491 8.491 8.377 0.114 RESID 58 (L): N 119.424 119.424 119.075 0.349 RESID 58 (L): HA 4.136 4.136 4.208 -0.072 RESID 58 (L): C 179.218 179.218 179.258 -0.040 RESID 58 (L): CA 57.685 57.685 57.713 -0.028 RESID 58 (L): CB 41.850 41.850 41.677 0.173 RESID 58 (L): H 8.693 8.693 8.290 0.403 RESID 59 (E): N 118.813 118.813 118.021 0.792 RESID 59 (E): HA 4.300 4.300 4.106 0.194 RESID 59 (E): C 179.361 179.361 179.195 0.166 RESID 59 (E): CA 59.039 59.039 59.493 -0.454 RESID 59 (E): CB 29.105 29.105 28.987 0.118 RESID 59 (E): H 8.009 8.009 7.691 0.318 RESID 60 (E): N 121.472 121.472 120.829 0.643 RESID 60 (E): HA 4.256 4.256 4.211 0.045 RESID 60 (E): C 178.451 178.451 178.723 -0.272 RESID 60 (E): CA 59.649 59.649 58.876 0.773 RESID 60 (E): CB 29.764 29.764 29.308 0.456 RESID 60 (E): H 7.867 7.867 7.852 0.015 RESID 61 (Y): N 121.955 121.955 120.086 1.869 RESID 61 (Y): HA 4.134 4.134 4.342 -0.208 RESID 61 (Y): C 176.278 176.278 177.462 -1.184 RESID 61 (Y): CA 62.171 62.171 61.331 0.840 RESID 61 (Y): CB 38.190 38.190 38.820 -0.630 RESID 61 (Y): H 8.675 8.675 8.049 0.626 RESID 62 (D): N 118.314 118.314 119.353 -1.039 RESID 62 (D): HA 4.263 4.263 4.301 -0.038 RESID 62 (D): C 178.464 178.464 178.635 -0.171 RESID 62 (D): CA 56.745 56.745 57.808 -1.063 RESID 62 (D): CB 41.545 41.545 40.703 0.842 RESID 62 (D): H 8.481 8.481 8.180 0.301 RESID 63 (S): N 111.380 111.380 115.770 -4.390 RESID 63 (S): HA 4.361 4.361 4.194 0.167 RESID 63 (S): C 178.763 178.763 177.074 1.689 RESID 63 (S): CA 61.824 61.824 61.282 0.542 RESID 63 (S): CB 62.830 62.830 63.370 -0.540 RESID 63 (S): H 7.779 7.779 7.791 -0.012 RESID 64 (L): N 127.444 127.444 123.300 4.144 RESID 64 (L): HA 4.056 4.056 4.172 -0.116 RESID 64 (L): C 177.688 177.688 178.053 -0.365 RESID 64 (L): CA 58.051 58.051 57.557 0.494 RESID 64 (L): CB 40.175 40.175 41.836 -1.661 RESID 64 (L): H 8.616 8.616 7.606 1.010 RESID 65 (L): N 114.503 114.503 117.062 -2.559 RESID 65 (L): HA 3.768 3.768 3.953 -0.185 RESID 65 (L): C 178.506 178.506 178.602 -0.096 RESID 65 (L): CA 56.365 56.365 56.639 -0.274 RESID 65 (L): CB 40.463 40.463 40.870 -0.407 RESID 65 (L): H 7.700 7.700 7.640 0.060 RESID 66 (N): N 116.208 116.208 116.567 -0.359 RESID 66 (N): HA 4.739 4.739 4.700 0.039 RESID 66 (N): C 176.008 176.008 175.643 0.365 RESID 66 (N): CA 53.886 53.886 53.929 -0.043 RESID 66 (N): CB 39.259 39.259 39.041 0.218 RESID 66 (N): H 7.533 7.533 7.709 -0.176 RESID 67 (E): N 120.300 120.300 119.839 0.461 RESID 67 (E): HA 4.489 4.489 4.440 0.049 RESID 67 (E): C 175.410 175.410 175.895 -0.485 RESID 67 (E): CA 54.966 54.966 55.387 -0.421 RESID 67 (E): CB 28.420 28.420 30.697 -2.277 RESID 67 (E): H 7.948 7.948 7.512 0.436 RESID 68 (L): N 120.037 120.037 123.288 -3.251 RESID 68 (L): HA 4.130 4.130 4.246 -0.116 RESID 68 (L): C 178.720 178.720 177.256 1.464 RESID 68 (L): CA 54.706 54.706 55.053 -0.346 RESID 68 (L): CB 41.508 41.508 42.817 -1.309 RESID 68 (L): H 9.451 9.451 8.422 1.029 RESID 69 (D): N 120.774 120.774 125.963 -5.189 RESID 69 (D): HA 4.177 4.177 4.091 0.086 RESID 69 (D): C 179.446 179.446 177.681 1.765 RESID 69 (D): CA 58.637 58.637 57.292 1.345 RESID 69 (D): CB 40.854 40.854 39.812 1.042 RESID 69 (D): H 8.445 8.445 8.591 -0.146 RESID 70 (W): N 117.865 117.865 119.984 -2.119 RESID 70 (W): HA 4.118 4.118 4.019 0.099 RESID 70 (W): C 176.983 176.983 178.207 -1.224 RESID 70 (W): CA 60.103 60.103 60.380 -0.277 RESID 70 (W): CB 28.391 28.391 29.167 -0.776 RESID 70 (W): H 8.809 8.809 7.840 0.969 RESID 71 (D): N 116.993 116.993 117.955 -0.962 RESID 71 (D): HA 3.862 3.862 4.063 -0.201 RESID 71 (D): C 175.218 175.218 177.862 -2.644 RESID 71 (D): CA 57.453 57.453 57.965 -0.512 RESID 71 (D): CB 38.723 38.723 39.624 -0.901 RESID 71 (D): H 6.134 6.134 7.665 -1.531 RESID 72 (I): N 115.361 115.361 119.661 -4.300 RESID 72 (I): HA 2.872 2.872 3.301 -0.429 RESID 72 (I): C 177.097 177.097 177.688 -0.591 RESID 72 (I): CA 66.119 66.119 64.836 1.283 RESID 72 (I): CB 38.279 38.279 37.652 0.627 RESID 72 (I): H 7.302 7.302 7.327 -0.025 RESID 73 (Y): N 116.121 116.121 120.675 -4.554 RESID 73 (Y): HA 3.741 3.741 3.970 -0.229 RESID 73 (Y): C 178.827 178.827 177.508 1.319 RESID 73 (Y): CA 62.150 62.150 61.893 0.257 RESID 73 (Y): CB 38.172 38.172 38.436 -0.264 RESID 73 (Y): H 7.327 7.327 7.534 -0.207 RESID 74 (Y): N 121.029 121.029 119.339 1.690 RESID 74 (Y): HA 4.276 4.276 4.189 0.087 RESID 74 (Y): C 178.165 178.165 178.014 0.151 RESID 74 (Y): CA 59.277 59.277 59.933 -0.656 RESID 74 (Y): CB 35.784 35.784 37.735 -1.951 RESID 74 (Y): H 8.922 8.922 8.038 0.884 RESID 75 (W): N 121.118 121.118 118.474 2.644 RESID 75 (W): HA 4.755 4.755 4.482 0.273 RESID 75 (W): C 180.599 180.599 179.009 1.590 RESID 75 (W): CA 57.770 57.770 59.052 -1.282 RESID 75 (W): CB 28.411 28.411 28.134 0.277 RESID 75 (W): H 9.201 9.201 8.156 1.045 RESID 76 (A): N 122.129 122.129 120.299 1.830 RESID 76 (A): HA 3.956 3.956 4.487 -0.531 RESID 76 (A): C 177.546 177.546 178.996 -1.450 RESID 76 (A): CA 55.200 55.200 54.354 0.846 RESID 76 (A): CB 19.225 19.225 18.678 0.547 RESID 76 (A): H 8.761 8.761 7.528 1.233 RESID 77 (T): N 102.584 102.584 108.024 -5.440 RESID 77 (T): HA 4.192 4.192 4.171 0.021 RESID 77 (T): C 173.425 173.425 174.960 -1.535 RESID 77 (T): CA 60.767 60.767 61.402 -0.635 RESID 77 (T): CB 69.573 69.573 68.972 0.601 RESID 77 (T): H 7.411 7.411 7.518 -0.107 RESID 78 (K): N 116.069 116.069 117.548 -1.479 RESID 78 (K): HA 2.830 2.830 3.183 -0.353 RESID 78 (K): C 174.514 174.514 174.655 -0.141 RESID 78 (K): CA 57.242 57.242 57.497 -0.255 RESID 78 (K): CB 28.333 28.333 30.702 -2.369 RESID 78 (K): H 7.420 7.420 7.327 0.093 RESID 79 (N): N 120.318 120.318 118.063 2.255 RESID 79 (N): HA 4.797 4.797 4.626 0.171 RESID 79 (N): C 175.581 175.581 175.050 0.531 RESID 79 (N): CA 50.595 50.595 52.035 -1.440 RESID 79 (N): CB 36.999 36.999 38.217 -1.218 RESID 79 (N): H 8.828 8.828 7.725 1.103 RESID 80 (F): N 120.545 120.545 121.916 -1.371 RESID 80 (F): HA 4.869 4.869 4.935 -0.066 RESID 80 (F): C 177.311 177.311 176.781 0.530 RESID 80 (F): CA 56.745 56.745 57.093 -0.348 RESID 80 (F): CB 38.211 38.211 38.683 -0.472 RESID 80 (F): H 7.581 7.581 7.474 0.107 RESID 81 (K): N 118.568 118.568 120.265 -1.697 RESID 81 (K): HA 4.061 4.061 4.039 0.022 RESID 81 (K): C 177.845 177.845 177.568 0.277 RESID 81 (K): CA 58.508 58.508 58.697 -0.189 RESID 81 (K): CB 32.091 32.091 31.954 0.137 RESID 81 (K): H 7.999 7.999 7.715 0.284 RESID 82 (T): N 111.828 111.828 110.730 1.098 RESID 82 (T): HA 4.098 4.098 4.321 -0.223 RESID 82 (T): C 174.556 174.556 174.590 -0.034 RESID 82 (T): CA 63.796 63.796 62.474 1.322 RESID 82 (T): CB 68.509 68.509 69.636 -1.127 RESID 82 (T): H 7.419 7.419 8.050 -0.631 RESID 83 (S): N 115.546 115.546 119.057 -3.511 RESID 83 (S): HA 5.000 5.000 4.978 0.022 RESID 83 (S): C 170.371 170.371 172.239 -1.868 RESID 83 (S): CA 54.673 54.673 56.456 -1.783 RESID 83 (S): CB 63.763 63.763 64.282 -0.519 RESID 83 (S): H 7.312 7.312 7.999 -0.687 RESID 84 (P): HA 4.555 4.555 4.519 0.036 RESID 84 (P): C 176.855 176.855 176.330 0.525 RESID 84 (P): CA 62.540 62.540 62.719 -0.179 RESID 84 (P): CB 32.083 32.083 32.403 -0.320 RESID 85 (L): N 125.147 125.147 121.761 3.386 RESID 85 (L): HA 3.813 3.813 4.312 -0.499 RESID 85 (L): C 175.168 175.168 175.283 -0.115 RESID 85 (L): CA 52.337 52.337 51.520 0.817 RESID 85 (L): CB 42.360 42.360 41.675 0.685 RESID 85 (L): H 8.171 8.171 7.955 0.216 RESID 86 (P): HA 4.508 4.508 4.614 -0.106 RESID 86 (P): C 177.111 177.111 177.205 -0.094 RESID 86 (P): CA 62.261 62.261 62.188 0.073 RESID 86 (P): CB 32.775 32.775 33.203 -0.427 RESID 87 (D): N 123.224 123.224 120.985 2.239 RESID 87 (D): HA 4.155 4.155 4.160 -0.005 RESID 87 (D): C 178.392 178.392 177.834 0.558 RESID 87 (D): CA 57.499 57.499 58.288 -0.790 RESID 87 (D): CB 40.120 40.120 40.557 -0.437 RESID 87 (D): H 8.649 8.649 8.715 -0.066 RESID 88 (K): N 115.960 115.960 117.687 -1.727 RESID 88 (K): HA 3.831 3.831 3.826 0.005 RESID 88 (K): C 176.585 176.585 177.061 -0.476 RESID 88 (K): CA 58.259 58.259 58.484 -0.225 RESID 88 (K): CB 31.734 31.734 31.482 0.252 RESID 88 (K): H 8.344 8.344 8.184 0.160 RESID 89 (W): N 116.821 116.821 118.793 -1.972 RESID 89 (W): HA 4.814 4.814 4.662 0.152 RESID 89 (W): C 176.329 176.329 178.139 -1.810 RESID 89 (W): CA 56.147 56.147 57.584 -1.438 RESID 89 (W): CB 31.502 31.502 30.524 0.978 RESID 89 (W): H 7.145 7.145 7.188 -0.043 RESID 90 (A): N 122.680 122.680 123.474 -0.794 RESID 90 (A): HA 3.866 3.866 3.887 -0.021 RESID 90 (A): C 177.965 177.965 177.989 -0.024 RESID 90 (A): CA 54.711 54.711 55.052 -0.341 RESID 90 (A): CB 18.379 18.379 18.461 -0.082 RESID 90 (A): H 7.456 7.456 8.312 -0.856 RESID 91 (N): N 114.054 114.054 113.040 1.014 RESID 91 (N): HA 4.815 4.815 4.798 0.017 RESID 91 (N): C 174.727 174.727 174.200 0.527 RESID 91 (N): CA 52.389 52.389 52.620 -0.231 RESID 91 (N): CB 38.707 38.707 39.214 -0.506 RESID 91 (N): H 8.318 8.318 7.789 0.529 RESID 92 (S): N 113.359 113.359 116.074 -2.715 RESID 92 (S): HA 4.649 4.649 4.630 0.019 RESID 92 (S): C 177.033 177.033 175.082 1.951 RESID 92 (S): CA 57.599 57.599 57.584 0.015 RESID 92 (S): CB 64.454 64.454 65.301 -0.847 RESID 92 (S): H 7.255 7.255 7.456 -0.201 RESID 93 (K): N 133.672 133.672 126.693 6.979 RESID 93 (K): HA 4.130 4.130 4.127 0.003 RESID 93 (K): C 178.763 178.763 178.063 0.700 RESID 93 (K): CA 59.129 59.129 58.858 0.271 RESID 93 (K): CB 32.083 32.083 32.007 0.076 RESID 93 (K): H 9.608 9.608 9.011 0.597 RESID 94 (L): N 122.086 122.086 119.516 2.570 RESID 94 (L): HA 4.351 4.351 4.249 0.102 RESID 94 (L): C 178.663 178.663 178.446 0.217 RESID 94 (L): CA 57.236 57.236 58.051 -0.815 RESID 94 (L): CB 41.161 41.161 41.903 -0.742 RESID 94 (L): H 8.000 8.000 7.920 0.080 RESID 95 (L): N 118.720 118.720 118.792 -0.072 RESID 95 (L): HA 3.925 3.925 3.935 -0.010 RESID 95 (L): C 178.530 178.530 178.226 0.304 RESID 95 (L): CA 57.381 57.381 58.134 -0.753 RESID 95 (L): CB 40.924 40.924 41.814 -0.890 RESID 95 (L): H 7.997 7.997 7.793 0.204 RESID 96 (K): N 117.880 117.880 117.313 0.567 RESID 96 (K): HA 4.256 4.256 4.015 0.241 RESID 96 (K): C 179.147 179.147 179.290 -0.143 RESID 96 (K): CA 59.462 59.462 59.704 -0.242 RESID 96 (K): CB 31.920 31.920 32.042 -0.122 RESID 96 (K): H 7.341 7.341 7.768 -0.427 RESID 97 (Q): N 119.660 119.660 117.905 1.755 RESID 97 (Q): HA 4.194 4.194 4.272 -0.078 RESID 97 (Q): C 179.040 179.040 178.516 0.524 RESID 97 (Q): CA 59.082 59.082 58.433 0.649 RESID 97 (Q): CB 29.047 29.047 28.527 0.520 RESID 97 (Q): H 8.007 8.007 7.973 0.034 RESID 98 (L): N 122.983 122.983 120.918 2.065 RESID 98 (L): HA 3.851 3.851 4.170 -0.319 RESID 98 (L): C 178.841 178.841 178.877 -0.036 RESID 98 (L): CA 58.081 58.081 58.058 0.023 RESID 98 (L): CB 41.896 41.896 41.463 0.433 RESID 98 (L): H 8.425 8.425 7.417 1.008 RESID 99 (Q): N 119.099 119.099 118.146 0.953 RESID 99 (Q): HA 4.640 4.640 4.187 0.453 RESID 99 (Q): C 179.660 179.660 178.633 1.027 RESID 99 (Q): CA 57.816 57.816 59.225 -1.409 RESID 99 (Q): CB 27.417 27.417 28.466 -1.049 RESID 99 (Q): H 8.594 8.594 8.074 0.520 RESID 100 (E): N 120.803 120.803 119.758 1.045 RESID 100 (E): HA 4.111 4.111 4.129 -0.018 RESID 100 (E): C 178.870 178.870 179.009 -0.139 RESID 100 (E): CA 59.449 59.449 58.627 0.822 RESID 100 (E): CB 29.380 29.380 29.270 0.110 RESID 100 (E): H 8.353 8.353 7.809 0.544 RESID 101 (F): N 120.752 120.752 122.437 -1.685 RESID 101 (F): HA 4.473 4.473 4.412 0.061 RESID 101 (F): C 177.289 177.289 177.148 0.141 RESID 101 (F): CA 61.117 61.117 60.144 0.973 RESID 101 (F): CB 39.703 39.703 39.871 -0.168 RESID 101 (F): H 8.544 8.544 8.181 0.363 RESID 102 (S): N 112.889 112.889 114.901 -2.012 RESID 102 (S): HA 3.821 3.821 3.988 -0.167 RESID 102 (S): C 176.414 176.414 176.276 0.138 RESID 102 (S): CA 61.123 61.123 61.502 -0.379 RESID 102 (S): CB 63.193 63.193 62.845 0.348 RESID 102 (S): H 8.314 8.314 8.158 0.156 RESID 103 (E): N 118.066 118.066 119.002 -0.936 RESID 103 (E): HA 4.114 4.114 4.125 -0.011 RESID 103 (E): C 177.375 177.375 178.875 -1.500 RESID 103 (E): CA 57.801 57.801 58.671 -0.870 RESID 103 (E): CB 30.026 30.026 29.327 0.699 RESID 103 (E): H 7.809 7.809 7.632 0.177 RESID 104 (N): N 117.241 117.241 117.627 -0.386 RESID 104 (N): HA 4.647 4.647 4.515 0.132 RESID 104 (N): C 175.752 175.752 177.184 -1.432 RESID 104 (N): CA 53.739 53.739 55.098 -1.359 RESID 104 (N): CB 38.622 38.622 38.328 0.294 RESID 104 (N): H 7.917 7.917 7.612 0.305 RESID 105 (K): N 121.903 121.903 120.422 1.481 RESID 105 (K): HA 4.068 4.068 3.939 0.129 RESID 105 (K): C 177.311 177.311 177.468 -0.157 RESID 105 (K): CA 57.374 57.374 58.359 -0.985 RESID 105 (K): CB 32.037 32.037 32.124 -0.087 RESID 105 (K): H 8.093 8.093 7.705 0.389 RESID 106 (E): N 119.595 119.595 116.957 2.638 RESID 106 (E): HA 4.269 4.269 4.447 -0.178 RESID 106 (E): C 176.585 176.585 175.065 1.520 RESID 106 (E): CA 56.691 56.691 55.565 1.126 RESID 106 (E): CB 29.700 29.700 29.172 0.528 RESID 106 (E): H 8.200 8.200 7.550 0.650 RESID 107 (K): N 120.538 120.538 119.121 1.417 RESID 107 (K): HA 4.267 4.267 3.956 0.311 RESID 107 (K): C 176.435 176.435 176.419 0.016 RESID 107 (K): CA 56.452 56.452 57.330 -0.878 RESID 107 (K): CB 33.110 33.110 30.627 2.483 RESID 107 (K): H 7.838 7.838 7.534 0.304 RESID 108 (E): N 122.869 122.869 117.723 5.146 RESID 108 (E): HA 4.317 4.317 4.305 0.012 RESID 108 (E): C 175.403 175.403 176.138 -0.735 RESID 108 (E): CA 56.565 56.565 55.892 0.673 RESID 108 (E): CB 30.057 30.057 29.570 0.487 RESID 108 (E): H 8.313 8.313 8.399 -0.086 N HA C CA CB H RESID 11 (M): 1.893 -0.396 0.199 0.571 -2.552 -0.130 RESID 12 (I): -1.894 -0.016 -0.032 -0.655 0.226 -0.407 RESID 13 (K): -2.949 -0.063 -0.632 -0.455 0.196 -0.204 RESID 14 (R): -0.980 0.049 0.465 -0.187 0.778 -0.366 RESID 15 (T): 1.576 0.179 -0.243 -0.882 2.140 0.540 RESID 16 (N): -2.376 -0.099 1.468 -0.131 -2.484 0.642 RESID 17 (E): -0.430 -0.131 -0.818 1.321 0.668 -0.467 RESID 18 (P): ----- 0.131 0.052 0.463 -0.069 ----- RESID 19 (L): 0.735 -0.044 -0.052 0.237 0.283 0.173 RESID 20 (D): -2.133 0.027 1.325 -0.679 -1.406 -0.035 RESID 21 (K): 2.549 0.052 -0.238 -0.561 -0.410 -0.130 RESID 22 (K): 2.331 -0.124 -0.205 0.311 0.379 0.340 RESID 23 (R): -1.930 -0.220 -0.766 0.861 0.110 0.502 RESID 24 (A): -1.918 -0.059 0.845 0.103 -0.241 -0.358 RESID 25 (R): 1.158 0.036 -0.657 0.423 -0.663 0.525 RESID 26 (L): -1.319 0.041 1.324 -0.302 -0.332 0.021 RESID 27 (I): 5.090 -0.177 -0.891 0.842 0.044 0.706 RESID 28 (Y): 1.207 0.159 1.080 -0.375 -0.713 0.110 RESID 29 (Q): -1.236 -0.143 0.262 0.122 0.572 0.800 RESID 30 (S): -0.453 -0.104 -5.060 -0.498 -0.003 -0.484 RESID 31 (R): -4.733 0.130 0.063 -1.833 -0.092 -0.255 RESID 32 (K): -0.954 0.257 1.060 -1.720 -1.661 -0.048 RESID 33 (R): -2.768 0.088 0.931 -2.864 -5.496 0.613 RESID 34 (G): -1.724 ----- ----- -0.203 ----- 0.096 RESID 35 (I): ----- 0.154 -0.112 -1.355 -1.384 -0.238 RESID 36 (L): 4.606 -0.132 -0.578 1.253 1.649 -0.076 RESID 37 (E): -0.085 -0.330 0.960 1.775 -0.547 1.796 RESID 38 (T): -2.305 -0.122 -0.947 -0.823 -0.611 -1.248 RESID 39 (D): 1.076 0.164 0.966 -0.329 1.083 0.427 RESID 40 (L): -0.666 -0.015 1.234 0.547 -0.032 0.957 RESID 41 (L): -0.818 0.237 -0.975 0.187 1.306 0.074 RESID 42 (L): -2.320 0.241 0.185 -0.411 -1.089 0.484 RESID 43 (S): -0.170 -0.196 1.066 -0.312 -0.374 0.057 RESID 44 (G): 0.505 ----- 0.054 0.277 ----- 0.049 RESID 45 (F): 2.796 -0.360 1.015 0.492 1.079 0.656 RESID 46 (A): -0.577 -0.100 0.946 0.028 -0.036 1.053 RESID 47 (A): -3.309 -0.111 -0.630 -0.223 -0.271 -0.226 RESID 48 (K): -2.379 0.047 -0.562 -0.996 0.785 -0.549 RESID 49 (Y): -4.390 0.265 -0.234 -1.219 2.228 0.019 RESID 50 (L): 2.742 0.021 2.088 2.876 -0.536 0.352 RESID 51 (K): -2.429 -0.218 -1.152 0.607 -0.886 0.304 RESID 52 (K): -0.982 0.020 1.249 -0.308 -0.239 -0.426 RESID 53 (M): -0.777 0.102 1.200 1.275 0.671 -0.257 RESID 54 (N): -2.922 -0.015 -1.019 -1.557 -0.742 0.525 RESID 55 (E): -4.439 -0.148 -0.171 1.058 0.197 -0.038 RESID 56 (E): 1.138 0.034 1.302 0.578 0.203 -0.263 RESID 57 (E): 3.070 0.037 0.231 0.647 0.141 0.114 RESID 58 (L): 0.349 -0.072 -0.040 -0.028 0.173 0.403 RESID 59 (E): 0.792 0.194 0.166 -0.454 0.118 0.318 RESID 60 (E): 0.643 0.045 -0.272 0.773 0.456 0.015 RESID 61 (Y): 1.869 -0.208 -1.184 0.840 -0.630 0.626 RESID 62 (D): -1.039 -0.038 -0.171 -1.063 0.842 0.301 RESID 63 (S): -4.390 0.167 1.689 0.542 -0.540 -0.012 RESID 64 (L): 4.144 -0.116 -0.365 0.494 -1.661 1.010 RESID 65 (L): -2.559 -0.185 -0.096 -0.274 -0.407 0.060 RESID 66 (N): -0.359 0.039 0.365 -0.043 0.218 -0.176 RESID 67 (E): 0.461 0.049 -0.485 -0.421 -2.277 0.436 RESID 68 (L): -3.251 -0.116 1.464 -0.346 -1.309 1.029 RESID 69 (D): -5.189 0.086 1.765 1.345 1.042 -0.146 RESID 70 (W): -2.119 0.099 -1.224 -0.277 -0.776 0.969 RESID 71 (D): -0.962 -0.201 -2.644 -0.512 -0.901 -1.531 RESID 72 (I): -4.300 -0.429 -0.591 1.283 0.627 -0.025 RESID 73 (Y): -4.554 -0.229 1.319 0.257 -0.264 -0.207 RESID 74 (Y): 1.690 0.087 0.151 -0.656 -1.951 0.884 RESID 75 (W): 2.644 0.273 1.590 -1.282 0.277 1.045 RESID 76 (A): 1.830 -0.531 -1.450 0.846 0.547 1.233 RESID 77 (T): -5.440 0.021 -1.535 -0.635 0.601 -0.107 RESID 78 (K): -1.479 -0.353 -0.141 -0.255 -2.369 0.093 RESID 79 (N): 2.255 0.171 0.531 -1.440 -1.218 1.103 RESID 80 (F): -1.371 -0.066 0.530 -0.348 -0.472 0.107 RESID 81 (K): -1.697 0.022 0.277 -0.189 0.137 0.284 RESID 82 (T): 1.098 -0.223 -0.034 1.322 -1.127 -0.631 RESID 83 (S): -3.511 0.022 -1.868 -1.783 -0.519 -0.687 RESID 84 (P): ----- 0.036 0.525 -0.179 -0.320 ----- RESID 85 (L): 3.386 -0.499 -0.115 0.817 0.685 0.216 RESID 86 (P): ----- -0.106 -0.094 0.073 -0.427 ----- RESID 87 (D): 2.239 -0.005 0.558 -0.790 -0.437 -0.066 RESID 88 (K): -1.727 0.005 -0.476 -0.225 0.252 0.160 RESID 89 (W): -1.972 0.152 -1.810 -1.438 0.978 -0.043 RESID 90 (A): -0.794 -0.021 -0.024 -0.341 -0.082 -0.856 RESID 91 (N): 1.014 0.017 0.527 -0.231 -0.506 0.529 RESID 92 (S): -2.715 0.019 1.951 0.015 -0.847 -0.201 RESID 93 (K): 6.979 0.003 0.700 0.271 0.076 0.597 RESID 94 (L): 2.570 0.102 0.217 -0.815 -0.742 0.080 RESID 95 (L): -0.072 -0.010 0.304 -0.753 -0.890 0.204 RESID 96 (K): 0.567 0.241 -0.143 -0.242 -0.122 -0.427 RESID 97 (Q): 1.755 -0.078 0.524 0.649 0.520 0.034 RESID 98 (L): 2.065 -0.319 -0.036 0.023 0.433 1.008 RESID 99 (Q): 0.953 0.453 1.027 -1.409 -1.049 0.520 RESID 100 (E): 1.045 -0.018 -0.139 0.822 0.110 0.544 RESID 101 (F): -1.685 0.061 0.141 0.973 -0.168 0.363 RESID 102 (S): -2.012 -0.167 0.138 -0.379 0.348 0.156 RESID 103 (E): -0.936 -0.011 -1.500 -0.870 0.699 0.177 RESID 104 (N): -0.386 0.132 -1.432 -1.359 0.294 0.305 RESID 105 (K): 1.481 0.129 -0.157 -0.985 -0.087 0.389 RESID 106 (E): 2.638 -0.178 1.520 1.126 0.528 0.650 RESID 107 (K): 1.417 0.311 0.016 -0.878 2.483 0.304 RESID 108 (E): 5.146 0.012 -0.735 0.673 0.487 -0.086 DATA CS_STAT_INFO N RMS: 2.507 ppm Count: 94 Average Difference: 0.291 +/- 2.503 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 101 Average Difference: 0.018 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 98 Average Difference: -0.053 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 99 Average Difference: 0.099 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 97 Average Difference: 0.179 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 95 Average Difference: -0.176 +/- 0.528 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.629 0.013 RESID 10 (H): C 174.891 174.891 174.428 0.463 RESID 10 (H): CA 56.030 56.030 55.881 0.149 RESID 10 (H): CB 30.113 30.113 28.849 1.264 RESID 11 (M): N 121.211 121.211 119.814 1.397 RESID 11 (M): HA 4.417 4.417 4.504 -0.087 RESID 11 (M): C 175.709 175.709 176.995 -1.286 RESID 11 (M): CA 55.405 55.405 54.951 0.454 RESID 11 (M): CB 32.776 32.776 33.750 -0.974 RESID 11 (M): H 8.179 8.179 7.306 0.873 RESID 12 (I): N 122.511 122.511 124.664 -2.153 RESID 12 (I): HA 4.123 4.123 3.965 0.158 RESID 12 (I): C 175.809 175.809 175.960 -0.151 RESID 12 (I): CA 60.802 60.802 62.715 -1.913 RESID 12 (I): CB 38.531 38.531 36.421 2.110 RESID 12 (I): H 8.088 8.088 8.501 -0.413 RESID 13 (K): N 126.072 126.072 123.795 2.277 RESID 13 (K): HA 4.328 4.328 4.601 -0.273 RESID 13 (K): C 176.108 176.108 177.509 -1.401 RESID 13 (K): CA 56.053 56.053 55.850 0.203 RESID 13 (K): CB 32.915 32.915 33.581 -0.666 RESID 13 (K): H 8.381 8.381 8.207 0.174 RESID 14 (R): N 123.714 123.714 119.899 3.815 RESID 14 (R): HA 4.444 4.444 4.418 0.026 RESID 14 (R): C 176.428 176.428 177.271 -0.843 RESID 14 (R): CA 55.742 55.742 57.608 -1.866 RESID 14 (R): CB 30.781 30.781 29.964 0.817 RESID 14 (R): H 8.484 8.484 8.377 0.107 RESID 15 (T): N 115.338 115.338 113.688 1.650 RESID 15 (T): HA 4.367 4.367 4.260 0.107 RESID 15 (T): C 174.172 174.172 174.594 -0.422 RESID 15 (T): CA 61.501 61.501 63.073 -1.572 RESID 15 (T): CB 69.868 69.868 68.577 1.291 RESID 15 (T): H 8.279 8.279 8.021 0.258 RESID 16 (N): N 120.727 120.727 120.030 0.697 RESID 16 (N): HA 4.678 4.678 4.749 -0.071 RESID 16 (N): C 174.482 174.482 174.392 0.090 RESID 16 (N): CA 53.072 53.072 53.378 -0.306 RESID 16 (N): CB 38.381 38.381 38.657 -0.276 RESID 16 (N): H 8.612 8.612 7.854 0.758 RESID 17 (E): N 123.790 123.790 120.376 3.414 RESID 17 (E): HA 4.601 4.601 4.184 0.417 RESID 17 (E): C 173.823 173.823 174.493 -0.670 RESID 17 (E): CA 53.965 53.965 56.089 -2.124 RESID 17 (E): CB 31.763 31.763 29.625 2.138 RESID 17 (E): H 8.113 8.113 8.477 -0.364 RESID 18 (P): HA 4.515 4.515 4.548 -0.033 RESID 18 (P): C 177.709 177.709 176.881 0.828 RESID 18 (P): CA 62.765 62.765 61.883 0.882 RESID 18 (P): CB 32.481 32.481 32.541 -0.060 RESID 19 (L): N 123.760 123.760 121.944 1.816 RESID 19 (L): HA 4.006 4.006 4.105 -0.099 RESID 19 (L): C 178.307 178.307 178.381 -0.074 RESID 19 (L): CA 58.463 58.463 57.895 0.568 RESID 19 (L): CB 41.798 41.798 41.337 0.461 RESID 19 (L): H 8.720 8.720 8.640 0.080 RESID 20 (D): N 115.650 115.650 118.268 -2.618 RESID 20 (D): HA 4.361 4.361 4.444 -0.083 RESID 20 (D): C 179.531 179.531 178.679 0.852 RESID 20 (D): CA 57.087 57.087 57.874 -0.787 RESID 20 (D): CB 39.321 39.321 40.172 -0.851 RESID 20 (D): H 8.829 8.829 8.762 0.067 RESID 21 (K): N 121.462 121.462 119.661 1.801 RESID 21 (K): HA 4.132 4.132 4.024 0.108 RESID 21 (K): C 178.421 178.421 178.452 -0.031 RESID 21 (K): CA 58.283 58.283 59.329 -1.046 RESID 21 (K): CB 31.980 31.980 32.404 -0.423 RESID 21 (K): H 7.352 7.352 7.506 -0.154 RESID 22 (K): N 123.296 123.296 119.948 3.348 RESID 22 (K): HA 3.990 3.990 3.886 0.104 RESID 22 (K): C 178.179 178.179 178.417 -0.238 RESID 22 (K): CA 59.854 59.854 59.989 -0.135 RESID 22 (K): CB 32.787 32.787 32.389 0.398 RESID 22 (K): H 8.407 8.407 7.567 0.840 RESID 23 (R): N 116.950 116.950 119.220 -2.270 RESID 23 (R): HA 3.734 3.734 4.026 -0.292 RESID 23 (R): C 177.460 177.460 178.426 -0.966 RESID 23 (R): CA 60.505 60.505 59.457 1.048 RESID 23 (R): CB 30.267 30.267 30.189 0.078 RESID 23 (R): H 8.594 8.594 7.979 0.615 RESID 24 (A): N 118.391 118.391 120.605 -2.214 RESID 24 (A): HA 4.044 4.044 4.107 -0.063 RESID 24 (A): C 180.514 180.514 179.734 0.780 RESID 24 (A): CA 55.069 55.069 55.033 0.036 RESID 24 (A): CB 17.934 17.934 18.160 -0.226 RESID 24 (A): H 7.505 7.505 8.146 -0.641 RESID 25 (R): N 120.413 120.413 119.258 1.155 RESID 25 (R): HA 4.207 4.207 4.140 0.067 RESID 25 (R): C 178.058 178.058 178.696 -0.638 RESID 25 (R): CA 59.393 59.393 59.012 0.381 RESID 25 (R): CB 29.612 29.612 30.221 -0.609 RESID 25 (R): H 8.291 8.291 7.841 0.450 RESID 26 (L): N 119.205 119.205 120.430 -1.225 RESID 26 (L): HA 4.145 4.145 4.130 0.015 RESID 26 (L): C 180.642 180.642 179.233 1.409 RESID 26 (L): CA 57.775 57.775 57.992 -0.217 RESID 26 (L): CB 41.700 41.700 42.227 -0.527 RESID 26 (L): H 8.305 8.305 8.136 0.169 RESID 27 (I): N 123.643 123.643 118.662 4.981 RESID 27 (I): HA 3.601 3.601 3.828 -0.227 RESID 27 (I): C 177.716 177.716 178.586 -0.870 RESID 27 (I): CA 66.152 66.152 65.314 0.838 RESID 27 (I): CB 37.841 37.841 37.766 0.075 RESID 27 (I): H 8.488 8.488 8.174 0.314 RESID 28 (Y): N 121.443 121.443 121.012 0.431 RESID 28 (Y): HA 4.215 4.215 4.000 0.215 RESID 28 (Y): C 178.656 178.656 177.466 1.190 RESID 28 (Y): CA 61.443 61.443 62.370 -0.927 RESID 28 (Y): CB 37.834 37.834 38.722 -0.888 RESID 28 (Y): H 7.832 7.832 7.972 -0.140 RESID 29 (Q): N 115.999 115.999 116.565 -0.566 RESID 29 (Q): HA 3.861 3.861 3.978 -0.117 RESID 29 (Q): C 178.537 178.537 178.224 0.313 RESID 29 (Q): CA 58.197 58.197 58.520 -0.323 RESID 29 (Q): CB 29.288 29.288 28.825 0.463 RESID 29 (Q): H 8.965 8.965 8.316 0.649 RESID 30 (S): N 115.599 115.599 115.709 -0.110 RESID 30 (S): HA 4.100 4.100 4.267 -0.167 RESID 30 (S): C 171.004 171.004 176.004 -5.000 RESID 30 (S): CA 61.818 61.818 61.636 0.182 RESID 30 (S): CB 63.196 63.196 63.563 -0.367 RESID 30 (S): H 7.643 7.643 7.974 -0.331 RESID 31 (R): N 114.000 114.000 118.978 -4.978 RESID 31 (R): HA 4.626 4.626 4.268 0.358 RESID 31 (R): C 176.556 176.556 176.285 0.271 RESID 31 (R): CA 55.010 55.010 56.748 -1.738 RESID 31 (R): CB 30.659 30.659 30.263 0.396 RESID 31 (R): H 6.987 6.987 7.457 -0.470 RESID 32 (K): N 120.507 120.507 120.516 -0.009 RESID 32 (K): HA 4.505 4.505 4.222 0.283 RESID 32 (K): C 176.577 176.577 174.881 1.696 RESID 32 (K): CA 54.191 54.191 55.789 -1.598 RESID 32 (K): CB 31.070 31.070 33.203 -2.133 RESID 32 (K): H 7.245 7.245 7.402 -0.157 RESID 33 (R): N 119.630 119.630 122.901 -3.271 RESID 33 (R): HA 4.476 4.476 4.487 -0.011 RESID 33 (R): C 177.289 177.289 176.138 1.151 RESID 33 (R): CA 52.389 52.389 54.282 -1.893 RESID 33 (R): CB 27.343 27.343 32.192 -4.849 RESID 33 (R): H 8.831 8.831 8.016 0.815 RESID 34 (G): N 107.776 107.776 108.490 -0.714 RESID 34 (G): CA 45.913 45.913 45.781 0.132 RESID 34 (G): H 8.652 8.652 8.355 0.297 RESID 35 (I): HA 4.346 4.346 4.263 0.083 RESID 35 (I): C 175.624 175.624 175.613 0.011 RESID 35 (I): CA 58.004 58.004 59.456 -1.452 RESID 35 (I): CB 38.883 38.883 40.313 -1.430 RESID 35 (I): H 6.841 6.841 7.093 -0.252 RESID 36 (L): N 128.200 128.200 125.076 3.124 RESID 36 (L): HA 3.940 3.940 4.303 -0.363 RESID 36 (L): C 177.994 177.994 178.041 -0.047 RESID 36 (L): CA 58.018 58.018 57.278 0.740 RESID 36 (L): CB 41.883 41.883 41.535 0.348 RESID 36 (L): H 8.518 8.518 8.693 -0.175 RESID 37 (E): N 118.515 118.515 118.573 -0.058 RESID 37 (E): HA 3.540 3.540 3.814 -0.274 RESID 37 (E): C 179.332 179.332 178.282 1.050 RESID 37 (E): CA 61.507 61.507 59.946 1.561 RESID 37 (E): CB 27.735 27.735 27.767 -0.032 RESID 37 (E): H 9.964 9.964 8.259 1.705 RESID 38 (T): N 111.283 111.283 114.242 -2.959 RESID 38 (T): HA 3.867 3.867 4.047 -0.180 RESID 38 (T): C 175.061 175.061 176.086 -1.025 RESID 38 (T): CA 65.735 65.735 66.599 -0.864 RESID 38 (T): CB 67.623 67.623 67.943 -0.320 RESID 38 (T): H 6.425 6.425 7.338 -0.913 RESID 39 (D): N 124.325 124.325 123.669 0.656 RESID 39 (D): HA 4.513 4.513 4.550 -0.037 RESID 39 (D): C 179.225 179.225 178.667 0.558 RESID 39 (D): CA 57.098 57.098 57.713 -0.615 RESID 39 (D): CB 41.883 41.883 40.578 1.305 RESID 39 (D): H 7.997 7.997 7.643 0.354 RESID 40 (L): N 118.757 118.757 119.270 -0.513 RESID 40 (L): HA 4.011 4.011 4.037 -0.026 RESID 40 (L): C 180.528 180.528 179.465 1.063 RESID 40 (L): CA 58.092 58.092 57.411 0.681 RESID 40 (L): CB 41.798 41.798 41.807 -0.009 RESID 40 (L): H 8.623 8.623 7.850 0.773 RESID 41 (L): N 119.923 119.923 120.763 -0.840 RESID 41 (L): HA 4.393 4.393 4.182 0.211 RESID 41 (L): C 177.631 177.631 178.569 -0.938 RESID 41 (L): CA 58.357 58.357 58.168 0.189 RESID 41 (L): CB 43.339 43.339 42.079 1.260 RESID 41 (L): H 7.382 7.382 7.325 0.057 RESID 42 (L): N 115.623 115.623 117.783 -2.160 RESID 42 (L): HA 4.273 4.273 4.109 0.164 RESID 42 (L): C 179.489 179.489 179.492 -0.003 RESID 42 (L): CA 57.569 57.569 57.848 -0.279 RESID 42 (L): CB 40.484 40.484 41.594 -1.110 RESID 42 (L): H 8.963 8.963 8.445 0.518 RESID 43 (S): N 115.349 115.349 114.935 0.414 RESID 43 (S): HA 4.039 4.039 4.283 -0.244 RESID 43 (S): C 178.200 178.200 177.078 1.122 RESID 43 (S): CA 62.665 62.665 61.614 1.051 RESID 43 (S): CB 62.476 62.476 62.850 -0.374 RESID 43 (S): H 8.535 8.535 8.395 0.140 RESID 44 (G): N 110.034 110.034 109.498 0.536 RESID 44 (G): C 175.624 175.624 175.835 -0.211 RESID 44 (G): CA 47.144 47.144 47.091 0.053 RESID 44 (G): H 7.812 7.812 7.762 0.050 RESID 45 (F): N 125.487 125.487 122.440 3.047 RESID 45 (F): HA 2.938 2.938 3.423 -0.485 RESID 45 (F): C 177.482 177.482 176.487 0.995 RESID 45 (F): CA 61.245 61.245 60.516 0.729 RESID 45 (F): CB 39.919 39.919 38.989 0.930 RESID 45 (F): H 8.542 8.542 8.028 0.514 RESID 46 (A): N 121.034 121.034 121.828 -0.794 RESID 46 (A): HA 3.732 3.732 3.927 -0.195 RESID 46 (A): C 179.916 179.916 179.318 0.598 RESID 46 (A): CA 54.708 54.708 54.943 -0.235 RESID 46 (A): CB 18.097 18.097 18.029 0.068 RESID 46 (A): H 9.262 9.262 8.073 1.189 RESID 47 (A): N 117.642 117.642 118.987 -1.345 RESID 47 (A): HA 3.971 3.971 4.103 -0.132 RESID 47 (A): C 178.250 178.250 178.210 0.040 RESID 47 (A): CA 54.383 54.383 54.255 0.128 RESID 47 (A): CB 18.201 18.201 18.462 -0.261 RESID 47 (A): H 7.481 7.481 7.803 -0.322 RESID 48 (K): N 115.388 115.388 116.799 -1.411 RESID 48 (K): HA 4.100 4.100 4.055 0.045 RESID 48 (K): C 177.845 177.845 178.630 -0.785 RESID 48 (K): CA 57.760 57.760 58.374 -0.614 RESID 48 (K): CB 33.786 33.786 33.129 0.657 RESID 48 (K): H 7.056 7.056 7.411 -0.355 RESID 49 (Y): N 112.714 112.714 117.777 -5.063 RESID 49 (Y): HA 4.296 4.296 4.057 0.239 RESID 49 (Y): C 178.272 178.272 177.933 0.339 RESID 49 (Y): CA 60.123 60.123 60.962 -0.839 RESID 49 (Y): CB 40.260 40.260 38.181 2.079 RESID 49 (Y): H 7.941 7.941 7.858 0.083 RESID 50 (L): N 120.890 120.890 119.167 1.723 RESID 50 (L): HA 3.975 3.975 3.889 0.086 RESID 50 (L): C 180.108 180.108 178.805 1.303 RESID 50 (L): CA 59.709 59.709 57.899 1.810 RESID 50 (L): CB 40.837 40.837 41.062 -0.225 RESID 50 (L): H 7.945 7.945 7.653 0.292 RESID 51 (K): N 115.335 115.335 116.703 -1.368 RESID 51 (K): HA 3.858 3.858 4.000 -0.142 RESID 51 (K): C 176.051 176.051 177.821 -1.770 RESID 51 (K): CA 58.805 58.805 58.388 0.417 RESID 51 (K): CB 31.507 31.507 31.850 -0.343 RESID 51 (K): H 8.463 8.463 8.260 0.203 RESID 52 (K): N 115.175 115.175 115.643 -0.468 RESID 52 (K): HA 4.410 4.410 4.192 0.218 RESID 52 (K): C 176.777 176.777 177.463 -0.686 RESID 52 (K): CA 55.085 55.085 56.494 -1.409 RESID 52 (K): CB 33.116 33.116 32.857 0.259 RESID 52 (K): H 7.232 7.232 7.500 -0.268 RESID 53 (M): N 120.127 120.127 120.760 -0.633 RESID 53 (M): HA 4.485 4.485 4.551 -0.066 RESID 53 (M): C 176.179 176.179 174.960 1.219 RESID 53 (M): CA 57.091 57.091 56.151 0.940 RESID 53 (M): CB 34.125 34.125 33.768 0.357 RESID 53 (M): H 7.175 7.175 7.689 -0.514 RESID 54 (N): N 120.819 120.819 120.746 0.073 RESID 54 (N): HA 4.765 4.765 4.923 -0.158 RESID 54 (N): C 175.154 175.154 176.257 -1.103 RESID 54 (N): CA 50.941 50.941 52.157 -1.216 RESID 54 (N): CB 38.535 38.535 40.916 -2.381 RESID 54 (N): H 9.045 9.045 8.679 0.366 RESID 55 (E): N 116.971 116.971 120.078 -3.107 RESID 55 (E): HA 3.824 3.824 3.965 -0.141 RESID 55 (E): C 178.122 178.122 178.251 -0.129 RESID 55 (E): CA 61.252 61.252 60.692 0.560 RESID 55 (E): CB 29.669 29.669 29.208 0.461 RESID 55 (E): H 8.891 8.891 8.912 -0.021 RESID 56 (E): N 119.652 119.652 117.484 2.168 RESID 56 (E): HA 4.137 4.137 4.128 0.009 RESID 56 (E): C 179.937 179.937 179.441 0.496 RESID 56 (E): CA 59.816 59.816 59.434 0.382 RESID 56 (E): CB 29.082 29.082 28.852 0.230 RESID 56 (E): H 8.366 8.366 8.952 -0.586 RESID 57 (E): N 122.119 122.119 120.010 2.109 RESID 57 (E): HA 4.265 4.265 4.214 0.051 RESID 57 (E): C 179.332 179.332 179.391 -0.059 RESID 57 (E): CA 59.159 59.159 58.834 0.326 RESID 57 (E): CB 29.300 29.300 29.587 -0.287 RESID 57 (E): H 8.491 8.491 7.668 0.823 RESID 58 (L): N 119.424 119.424 119.472 -0.048 RESID 58 (L): HA 4.136 4.136 4.095 0.041 RESID 58 (L): C 179.218 179.218 179.054 0.164 RESID 58 (L): CA 57.685 57.685 58.139 -0.454 RESID 58 (L): CB 41.850 41.850 41.837 0.013 RESID 58 (L): H 8.693 8.693 8.224 0.469 RESID 59 (E): N 118.813 118.813 117.560 1.253 RESID 59 (E): HA 4.300 4.300 4.050 0.250 RESID 59 (E): C 179.361 179.361 179.069 0.292 RESID 59 (E): CA 59.039 59.039 58.978 0.061 RESID 59 (E): CB 29.105 29.105 28.990 0.115 RESID 59 (E): H 8.009 8.009 7.941 0.068 RESID 60 (E): N 121.472 121.472 120.940 0.532 RESID 60 (E): HA 4.256 4.256 4.136 0.120 RESID 60 (E): C 178.451 178.451 178.386 0.065 RESID 60 (E): CA 59.649 59.649 58.740 0.909 RESID 60 (E): CB 29.764 29.764 29.925 -0.161 RESID 60 (E): H 7.867 7.867 7.686 0.181 RESID 61 (Y): N 121.955 121.955 120.037 1.918 RESID 61 (Y): HA 4.134 4.134 4.262 -0.128 RESID 61 (Y): C 176.278 176.278 177.508 -1.230 RESID 61 (Y): CA 62.171 62.171 60.500 1.671 RESID 61 (Y): CB 38.190 38.190 38.588 -0.398 RESID 61 (Y): H 8.675 8.675 7.830 0.845 RESID 62 (D): N 118.314 118.314 118.354 -0.040 RESID 62 (D): HA 4.263 4.263 4.131 0.132 RESID 62 (D): C 178.464 178.464 178.195 0.269 RESID 62 (D): CA 56.745 56.745 57.867 -1.122 RESID 62 (D): CB 41.545 41.545 40.806 0.739 RESID 62 (D): H 8.481 8.481 7.960 0.521 RESID 63 (S): N 111.380 111.380 113.994 -2.614 RESID 63 (S): HA 4.361 4.361 4.287 0.074 RESID 63 (S): C 178.763 178.763 176.204 2.559 RESID 63 (S): CA 61.824 61.824 61.612 0.212 RESID 63 (S): CB 62.830 62.830 63.074 -0.244 RESID 63 (S): H 7.779 7.779 7.958 -0.179 RESID 64 (L): N 127.444 127.444 120.787 6.657 RESID 64 (L): HA 4.056 4.056 4.149 -0.093 RESID 64 (L): C 177.688 177.688 178.448 -0.760 RESID 64 (L): CA 58.051 58.051 57.143 0.908 RESID 64 (L): CB 40.175 40.175 41.909 -1.734 RESID 64 (L): H 8.616 8.616 7.426 1.190 RESID 65 (L): N 114.503 114.503 118.631 -4.128 RESID 65 (L): HA 3.768 3.768 3.852 -0.084 RESID 65 (L): C 178.506 178.506 178.209 0.297 RESID 65 (L): CA 56.365 56.365 57.063 -0.698 RESID 65 (L): CB 40.463 40.463 40.931 -0.468 RESID 65 (L): H 7.700 7.700 7.262 0.438 RESID 66 (N): N 116.208 116.208 113.933 2.275 RESID 66 (N): HA 4.739 4.739 4.706 0.033 RESID 66 (N): C 176.008 176.008 175.591 0.417 RESID 66 (N): CA 53.886 53.886 54.229 -0.343 RESID 66 (N): CB 39.259 39.259 38.896 0.363 RESID 66 (N): H 7.533 7.533 7.507 0.026 RESID 67 (E): N 120.300 120.300 119.748 0.552 RESID 67 (E): HA 4.489 4.489 4.447 0.042 RESID 67 (E): C 175.410 175.410 175.751 -0.341 RESID 67 (E): CA 54.966 54.966 55.411 -0.445 RESID 67 (E): CB 28.420 28.420 30.759 -2.339 RESID 67 (E): H 7.948 7.948 7.530 0.418 RESID 68 (L): N 120.037 120.037 122.921 -2.884 RESID 68 (L): HA 4.130 4.130 4.241 -0.111 RESID 68 (L): C 178.720 178.720 177.153 1.567 RESID 68 (L): CA 54.706 54.706 55.104 -0.398 RESID 68 (L): CB 41.508 41.508 42.887 -1.379 RESID 68 (L): H 9.451 9.451 8.414 1.037 RESID 69 (D): N 120.774 120.774 126.099 -5.325 RESID 69 (D): HA 4.177 4.177 4.105 0.072 RESID 69 (D): C 179.446 179.446 177.571 1.875 RESID 69 (D): CA 58.637 58.637 57.317 1.320 RESID 69 (D): CB 40.854 40.854 39.693 1.161 RESID 69 (D): H 8.445 8.445 8.639 -0.194 RESID 70 (W): N 117.865 117.865 119.823 -1.958 RESID 70 (W): HA 4.118 4.118 4.058 0.060 RESID 70 (W): C 176.983 176.983 178.231 -1.248 RESID 70 (W): CA 60.103 60.103 60.432 -0.329 RESID 70 (W): CB 28.391 28.391 29.192 -0.801 RESID 70 (W): H 8.809 8.809 7.813 0.996 RESID 71 (D): N 116.993 116.993 118.546 -1.553 RESID 71 (D): HA 3.862 3.862 4.049 -0.187 RESID 71 (D): C 175.218 175.218 177.816 -2.598 RESID 71 (D): CA 57.453 57.453 57.715 -0.262 RESID 71 (D): CB 38.723 38.723 39.598 -0.875 RESID 71 (D): H 6.134 6.134 7.562 -1.428 RESID 72 (I): N 115.361 115.361 119.590 -4.229 RESID 72 (I): HA 2.872 2.872 3.208 -0.336 RESID 72 (I): C 177.097 177.097 177.612 -0.515 RESID 72 (I): CA 66.119 66.119 64.941 1.178 RESID 72 (I): CB 38.279 38.279 37.635 0.644 RESID 72 (I): H 7.302 7.302 7.529 -0.227 RESID 73 (Y): N 116.121 116.121 120.210 -4.089 RESID 73 (Y): HA 3.741 3.741 3.922 -0.181 RESID 73 (Y): C 178.827 178.827 177.361 1.466 RESID 73 (Y): CA 62.150 62.150 62.051 0.099 RESID 73 (Y): CB 38.172 38.172 38.567 -0.395 RESID 73 (Y): H 7.327 7.327 7.387 -0.060 RESID 74 (Y): N 121.029 121.029 118.119 2.910 RESID 74 (Y): HA 4.276 4.276 4.404 -0.128 RESID 74 (Y): C 178.165 178.165 177.577 0.588 RESID 74 (Y): CA 59.277 59.277 59.373 -0.097 RESID 74 (Y): CB 35.784 35.784 37.740 -1.956 RESID 74 (Y): H 8.922 8.922 7.688 1.234 RESID 75 (W): N 121.118 121.118 119.048 2.070 RESID 75 (W): HA 4.755 4.755 4.666 0.089 RESID 75 (W): C 180.599 180.599 177.690 2.909 RESID 75 (W): CA 57.770 57.770 57.915 -0.145 RESID 75 (W): CB 28.411 28.411 28.161 0.250 RESID 75 (W): H 9.201 9.201 7.796 1.405 RESID 76 (A): N 122.129 122.129 120.178 1.951 RESID 76 (A): HA 3.956 3.956 4.147 -0.191 RESID 76 (A): C 177.546 177.546 177.473 0.073 RESID 76 (A): CA 55.200 55.200 53.911 1.289 RESID 76 (A): CB 19.225 19.225 19.136 0.089 RESID 76 (A): H 8.761 8.761 7.685 1.076 RESID 77 (T): N 102.584 102.584 108.042 -5.458 RESID 77 (T): HA 4.192 4.192 4.430 -0.238 RESID 77 (T): C 173.425 173.425 174.056 -0.631 RESID 77 (T): CA 60.767 60.767 59.511 1.256 RESID 77 (T): CB 69.573 69.573 70.293 -0.720 RESID 77 (T): H 7.411 7.411 7.400 0.011 RESID 78 (K): N 116.069 116.069 121.167 -5.098 RESID 78 (K): HA 2.830 2.830 4.193 -1.363 RESID 78 (K): C 174.514 174.514 174.991 -0.477 RESID 78 (K): CA 57.242 57.242 55.791 1.451 RESID 78 (K): CB 28.333 28.333 32.677 -4.344 RESID 78 (K): H 7.420 7.420 8.300 -0.880 RESID 79 (N): N 120.318 120.318 124.162 -3.844 RESID 79 (N): HA 4.797 4.797 4.808 -0.011 RESID 79 (N): C 175.581 175.581 175.546 0.035 RESID 79 (N): CA 50.595 50.595 53.171 -2.576 RESID 79 (N): CB 36.999 36.999 39.541 -2.542 RESID 79 (N): H 8.828 8.828 7.648 1.180 RESID 80 (F): N 120.545 120.545 113.612 6.933 RESID 80 (F): HA 4.869 4.869 4.385 0.484 RESID 80 (F): C 177.311 177.311 176.216 1.095 RESID 80 (F): CA 56.745 56.745 60.076 -3.331 RESID 80 (F): CB 38.211 38.211 36.577 1.634 RESID 80 (F): H 7.581 7.581 8.366 -0.785 RESID 81 (K): N 118.568 118.568 118.458 0.110 RESID 81 (K): HA 4.061 4.061 4.205 -0.144 RESID 81 (K): C 177.845 177.845 178.598 -0.753 RESID 81 (K): CA 58.508 58.508 58.315 0.193 RESID 81 (K): CB 32.091 32.091 32.695 -0.604 RESID 81 (K): H 7.999 7.999 8.104 -0.105 RESID 82 (T): N 111.828 111.828 110.945 0.883 RESID 82 (T): HA 4.098 4.098 4.030 0.068 RESID 82 (T): C 174.556 174.556 175.259 -0.703 RESID 82 (T): CA 63.796 63.796 64.237 -0.441 RESID 82 (T): CB 68.509 68.509 68.947 -0.438 RESID 82 (T): H 7.419 7.419 7.701 -0.282 RESID 83 (S): N 115.546 115.546 117.136 -1.590 RESID 83 (S): HA 5.000 5.000 4.997 0.003 RESID 83 (S): C 170.371 170.371 172.508 -2.137 RESID 83 (S): CA 54.673 54.673 56.620 -1.946 RESID 83 (S): CB 63.763 63.763 64.895 -1.132 RESID 83 (S): H 7.312 7.312 7.977 -0.665 RESID 84 (P): HA 4.555 4.555 4.925 -0.370 RESID 84 (P): C 176.855 176.855 176.120 0.735 RESID 84 (P): CA 62.540 62.540 62.672 -0.133 RESID 84 (P): CB 32.083 32.083 32.581 -0.498 RESID 85 (L): N 125.147 125.147 121.885 3.262 RESID 85 (L): HA 3.813 3.813 4.357 -0.544 RESID 85 (L): C 175.168 175.168 175.240 -0.072 RESID 85 (L): CA 52.337 52.337 52.039 0.298 RESID 85 (L): CB 42.360 42.360 41.464 0.896 RESID 85 (L): H 8.171 8.171 8.391 -0.220 RESID 86 (P): HA 4.508 4.508 4.609 -0.101 RESID 86 (P): C 177.111 177.111 177.264 -0.153 RESID 86 (P): CA 62.261 62.261 62.358 -0.097 RESID 86 (P): CB 32.775 32.775 32.871 -0.096 RESID 87 (D): N 123.224 123.224 120.909 2.315 RESID 87 (D): HA 4.155 4.155 4.181 -0.026 RESID 87 (D): C 178.392 178.392 177.695 0.697 RESID 87 (D): CA 57.499 57.499 57.860 -0.361 RESID 87 (D): CB 40.120 40.120 40.618 -0.498 RESID 87 (D): H 8.649 8.649 8.674 -0.025 RESID 88 (K): N 115.960 115.960 118.071 -2.111 RESID 88 (K): HA 3.831 3.831 3.834 -0.003 RESID 88 (K): C 176.585 176.585 177.629 -1.044 RESID 88 (K): CA 58.259 58.259 58.354 -0.095 RESID 88 (K): CB 31.734 31.734 31.469 0.265 RESID 88 (K): H 8.344 8.344 8.237 0.107 RESID 89 (W): N 116.821 116.821 117.957 -1.136 RESID 89 (W): HA 4.814 4.814 4.660 0.154 RESID 89 (W): C 176.329 176.329 177.030 -0.701 RESID 89 (W): CA 56.147 56.147 57.156 -1.009 RESID 89 (W): CB 31.502 31.502 29.886 1.616 RESID 89 (W): H 7.145 7.145 7.235 -0.090 RESID 90 (A): N 122.680 122.680 120.696 1.984 RESID 90 (A): HA 3.866 3.866 3.994 -0.128 RESID 90 (A): C 177.965 177.965 178.406 -0.441 RESID 90 (A): CA 54.711 54.711 54.422 0.289 RESID 90 (A): CB 18.379 18.379 18.909 -0.530 RESID 90 (A): H 7.456 7.456 7.528 -0.072 RESID 91 (N): N 114.054 114.054 113.607 0.447 RESID 91 (N): HA 4.815 4.815 4.697 0.118 RESID 91 (N): C 174.727 174.727 175.680 -0.953 RESID 91 (N): CA 52.389 52.389 53.104 -0.715 RESID 91 (N): CB 38.707 38.707 38.907 -0.200 RESID 91 (N): H 8.318 8.318 7.816 0.502 RESID 92 (S): N 113.359 113.359 116.358 -2.999 RESID 92 (S): HA 4.649 4.649 4.478 0.171 RESID 92 (S): C 177.033 177.033 174.936 2.097 RESID 92 (S): CA 57.599 57.599 59.733 -2.134 RESID 92 (S): CB 64.454 64.454 63.816 0.638 RESID 92 (S): H 7.255 7.255 7.863 -0.608 RESID 93 (K): N 133.672 133.672 127.738 5.934 RESID 93 (K): HA 4.130 4.130 4.090 0.040 RESID 93 (K): C 178.763 178.763 178.223 0.540 RESID 93 (K): CA 59.129 59.129 59.187 -0.058 RESID 93 (K): CB 32.083 32.083 32.560 -0.477 RESID 93 (K): H 9.608 9.608 8.928 0.680 RESID 94 (L): N 122.086 122.086 120.898 1.188 RESID 94 (L): HA 4.351 4.351 4.188 0.163 RESID 94 (L): C 178.663 178.663 178.507 0.156 RESID 94 (L): CA 57.236 57.236 58.383 -1.147 RESID 94 (L): CB 41.161 41.161 41.913 -0.752 RESID 94 (L): H 8.000 8.000 7.834 0.166 RESID 95 (L): N 118.720 118.720 117.841 0.879 RESID 95 (L): HA 3.925 3.925 3.988 -0.063 RESID 95 (L): C 178.530 178.530 178.322 0.208 RESID 95 (L): CA 57.381 57.381 57.878 -0.497 RESID 95 (L): CB 40.924 40.924 41.500 -0.576 RESID 95 (L): H 7.997 7.997 7.832 0.165 RESID 96 (K): N 117.880 117.880 118.812 -0.932 RESID 96 (K): HA 4.256 4.256 4.367 -0.111 RESID 96 (K): C 179.147 179.147 179.671 -0.524 RESID 96 (K): CA 59.462 59.462 58.469 0.993 RESID 96 (K): CB 31.920 31.920 31.480 0.440 RESID 96 (K): H 7.341 7.341 7.538 -0.197 RESID 97 (Q): N 119.660 119.660 118.114 1.546 RESID 97 (Q): HA 4.194 4.194 4.300 -0.106 RESID 97 (Q): C 179.040 179.040 178.608 0.432 RESID 97 (Q): CA 59.082 59.082 58.042 1.040 RESID 97 (Q): CB 29.047 29.047 28.314 0.733 RESID 97 (Q): H 8.007 8.007 7.883 0.124 RESID 98 (L): N 122.983 122.983 122.144 0.839 RESID 98 (L): HA 3.851 3.851 3.944 -0.093 RESID 98 (L): C 178.841 178.841 178.568 0.273 RESID 98 (L): CA 58.081 58.081 57.851 0.230 RESID 98 (L): CB 41.896 41.896 41.538 0.358 RESID 98 (L): H 8.425 8.425 8.055 0.370 RESID 99 (Q): N 119.099 119.099 117.459 1.640 RESID 99 (Q): HA 4.640 4.640 4.316 0.324 RESID 99 (Q): C 179.660 179.660 178.835 0.825 RESID 99 (Q): CA 57.816 57.816 58.614 -0.798 RESID 99 (Q): CB 27.417 27.417 28.617 -1.200 RESID 99 (Q): H 8.594 8.594 8.269 0.325 RESID 100 (E): N 120.803 120.803 120.362 0.441 RESID 100 (E): HA 4.111 4.111 4.182 -0.071 RESID 100 (E): C 178.870 178.870 178.549 0.321 RESID 100 (E): CA 59.449 59.449 58.713 0.736 RESID 100 (E): CB 29.380 29.380 29.660 -0.280 RESID 100 (E): H 8.353 8.353 7.587 0.766 RESID 101 (F): N 120.752 120.752 120.779 -0.027 RESID 101 (F): HA 4.473 4.473 4.323 0.150 RESID 101 (F): C 177.289 177.289 176.950 0.339 RESID 101 (F): CA 61.117 61.117 60.503 0.614 RESID 101 (F): CB 39.703 39.703 39.424 0.279 RESID 101 (F): H 8.544 8.544 8.385 0.159 RESID 102 (S): N 112.889 112.889 114.444 -1.555 RESID 102 (S): HA 3.821 3.821 3.844 -0.023 RESID 102 (S): C 176.414 176.414 176.721 -0.307 RESID 102 (S): CA 61.123 61.123 61.634 -0.511 RESID 102 (S): CB 63.193 63.193 62.862 0.331 RESID 102 (S): H 8.314 8.314 8.448 -0.134 RESID 103 (E): N 118.066 118.066 119.749 -1.683 RESID 103 (E): HA 4.114 4.114 4.186 -0.072 RESID 103 (E): C 177.375 177.375 177.857 -0.482 RESID 103 (E): CA 57.801 57.801 57.491 0.310 RESID 103 (E): CB 30.026 30.026 29.344 0.682 RESID 103 (E): H 7.809 7.809 7.643 0.166 RESID 104 (N): N 117.241 117.241 116.641 0.600 RESID 104 (N): HA 4.647 4.647 4.683 -0.036 RESID 104 (N): C 175.752 175.752 174.698 1.054 RESID 104 (N): CA 53.739 53.739 53.376 0.363 RESID 104 (N): CB 38.622 38.622 38.929 -0.307 RESID 104 (N): H 7.917 7.917 7.702 0.215 RESID 105 (K): N 121.903 121.903 120.561 1.342 RESID 105 (K): HA 4.068 4.068 3.814 0.254 RESID 105 (K): C 177.311 177.311 176.069 1.242 RESID 105 (K): CA 57.374 57.374 56.988 0.386 RESID 105 (K): CB 32.037 32.037 30.385 1.652 RESID 105 (K): H 8.093 8.093 7.470 0.623 RESID 106 (E): N 119.595 119.595 122.193 -2.598 RESID 106 (E): HA 4.269 4.269 4.381 -0.112 RESID 106 (E): C 176.585 176.585 177.368 -0.783 RESID 106 (E): CA 56.691 56.691 56.997 -0.306 RESID 106 (E): CB 29.700 29.700 30.953 -1.252 RESID 106 (E): H 8.200 8.200 8.233 -0.033 RESID 107 (K): N 120.538 120.538 122.080 -1.542 RESID 107 (K): HA 4.267 4.267 4.530 -0.263 RESID 107 (K): C 176.435 176.435 175.832 0.603 RESID 107 (K): CA 56.452 56.452 55.646 0.806 RESID 107 (K): CB 33.110 33.110 32.140 0.970 RESID 107 (K): H 7.838 7.838 8.440 -0.602 RESID 108 (E): N 122.869 122.869 124.339 -1.470 RESID 108 (E): HA 4.317 4.317 4.417 -0.100 RESID 108 (E): C 175.403 175.403 176.657 -1.254 RESID 108 (E): CA 56.565 56.565 56.263 0.302 RESID 108 (E): CB 30.057 30.057 27.955 2.102 RESID 108 (E): H 8.313 8.313 8.672 -0.359 N HA C CA CB H RESID 11 (M): 1.397 -0.087 -1.286 0.454 -0.974 0.873 RESID 12 (I): -2.153 0.158 -0.151 -1.913 2.110 -0.413 RESID 13 (K): 2.277 -0.273 -1.401 0.203 -0.666 0.174 RESID 14 (R): 3.815 0.026 -0.843 -1.866 0.817 0.107 RESID 15 (T): 1.650 0.107 -0.422 -1.572 1.291 0.258 RESID 16 (N): 0.697 -0.071 0.090 -0.306 -0.276 0.758 RESID 17 (E): 3.414 0.417 -0.670 -2.124 2.138 -0.364 RESID 18 (P): ----- -0.033 0.828 0.882 -0.060 ----- RESID 19 (L): 1.816 -0.099 -0.074 0.568 0.461 0.080 RESID 20 (D): -2.618 -0.083 0.852 -0.787 -0.851 0.067 RESID 21 (K): 1.801 0.108 -0.031 -1.046 -0.423 -0.154 RESID 22 (K): 3.348 0.104 -0.238 -0.135 0.398 0.840 RESID 23 (R): -2.270 -0.292 -0.966 1.048 0.078 0.615 RESID 24 (A): -2.214 -0.063 0.780 0.036 -0.226 -0.641 RESID 25 (R): 1.155 0.067 -0.638 0.381 -0.609 0.450 RESID 26 (L): -1.225 0.015 1.409 -0.217 -0.527 0.169 RESID 27 (I): 4.981 -0.227 -0.870 0.838 0.075 0.314 RESID 28 (Y): 0.431 0.215 1.190 -0.927 -0.888 -0.140 RESID 29 (Q): -0.566 -0.117 0.313 -0.323 0.463 0.649 RESID 30 (S): -0.110 -0.167 -5.000 0.182 -0.367 -0.331 RESID 31 (R): -4.978 0.358 0.271 -1.738 0.396 -0.470 RESID 32 (K): -0.009 0.283 1.696 -1.598 -2.133 -0.157 RESID 33 (R): -3.271 -0.011 1.151 -1.893 -4.849 0.815 RESID 34 (G): -0.714 ----- ----- 0.132 ----- 0.297 RESID 35 (I): ----- 0.083 0.011 -1.452 -1.430 -0.252 RESID 36 (L): 3.124 -0.363 -0.047 0.740 0.348 -0.175 RESID 37 (E): -0.058 -0.274 1.050 1.561 -0.032 1.705 RESID 38 (T): -2.959 -0.180 -1.025 -0.864 -0.320 -0.913 RESID 39 (D): 0.656 -0.037 0.558 -0.615 1.305 0.354 RESID 40 (L): -0.513 -0.026 1.063 0.681 -0.009 0.773 RESID 41 (L): -0.840 0.211 -0.938 0.189 1.260 0.057 RESID 42 (L): -2.160 0.164 -0.003 -0.279 -1.110 0.518 RESID 43 (S): 0.414 -0.244 1.122 1.051 -0.374 0.140 RESID 44 (G): 0.536 ----- -0.211 0.053 ----- 0.050 RESID 45 (F): 3.047 -0.485 0.995 0.729 0.930 0.514 RESID 46 (A): -0.794 -0.195 0.598 -0.235 0.068 1.189 RESID 47 (A): -1.345 -0.132 0.040 0.128 -0.261 -0.322 RESID 48 (K): -1.411 0.045 -0.785 -0.614 0.657 -0.355 RESID 49 (Y): -5.063 0.239 0.339 -0.839 2.079 0.083 RESID 50 (L): 1.723 0.086 1.303 1.810 -0.225 0.292 RESID 51 (K): -1.368 -0.142 -1.770 0.417 -0.343 0.203 RESID 52 (K): -0.468 0.218 -0.686 -1.409 0.259 -0.268 RESID 53 (M): -0.633 -0.066 1.219 0.940 0.357 -0.514 RESID 54 (N): 0.073 -0.158 -1.103 -1.216 -2.381 0.366 RESID 55 (E): -3.107 -0.141 -0.129 0.560 0.461 -0.021 RESID 56 (E): 2.168 0.009 0.496 0.382 0.230 -0.586 RESID 57 (E): 2.109 0.051 -0.059 0.326 -0.287 0.823 RESID 58 (L): -0.048 0.041 0.164 -0.454 0.013 0.469 RESID 59 (E): 1.253 0.250 0.292 0.061 0.115 0.068 RESID 60 (E): 0.532 0.120 0.065 0.909 -0.161 0.181 RESID 61 (Y): 1.918 -0.128 -1.230 1.671 -0.398 0.845 RESID 62 (D): -0.040 0.132 0.269 -1.122 0.739 0.521 RESID 63 (S): -2.614 0.074 2.559 0.212 -0.244 -0.179 RESID 64 (L): 6.657 -0.093 -0.760 0.908 -1.734 1.190 RESID 65 (L): -4.128 -0.084 0.297 -0.698 -0.468 0.438 RESID 66 (N): 2.275 0.033 0.417 -0.343 0.363 0.026 RESID 67 (E): 0.552 0.042 -0.341 -0.445 -2.339 0.418 RESID 68 (L): -2.884 -0.111 1.567 -0.398 -1.379 1.037 RESID 69 (D): -5.325 0.072 1.875 1.320 1.161 -0.194 RESID 70 (W): -1.958 0.060 -1.248 -0.329 -0.801 0.996 RESID 71 (D): -1.553 -0.187 -2.598 -0.262 -0.875 -1.428 RESID 72 (I): -4.229 -0.336 -0.515 1.178 0.644 -0.227 RESID 73 (Y): -4.089 -0.181 1.466 0.099 -0.395 -0.060 RESID 74 (Y): 2.910 -0.128 0.588 -0.097 -1.956 1.234 RESID 75 (W): 2.070 0.089 2.909 -0.145 0.250 1.405 RESID 76 (A): 1.951 -0.191 0.073 1.289 0.089 1.076 RESID 77 (T): -5.458 -0.238 -0.631 1.256 -0.720 0.011 RESID 78 (K): -5.098 -1.363 -0.477 1.451 -4.344 -0.880 RESID 79 (N): -3.844 -0.011 0.035 -2.576 -2.542 1.180 RESID 80 (F): 6.933 0.484 1.095 -3.331 1.634 -0.785 RESID 81 (K): 0.110 -0.144 -0.753 0.193 -0.604 -0.105 RESID 82 (T): 0.883 0.068 -0.703 -0.441 -0.438 -0.282 RESID 83 (S): -1.590 0.003 -2.137 -1.946 -1.132 -0.665 RESID 84 (P): ----- -0.370 0.735 -0.133 -0.498 ----- RESID 85 (L): 3.262 -0.544 -0.072 0.298 0.896 -0.220 RESID 86 (P): ----- -0.101 -0.153 -0.097 -0.096 ----- RESID 87 (D): 2.315 -0.026 0.697 -0.361 -0.498 -0.025 RESID 88 (K): -2.111 -0.003 -1.044 -0.095 0.265 0.107 RESID 89 (W): -1.136 0.154 -0.701 -1.009 1.616 -0.090 RESID 90 (A): 1.984 -0.128 -0.441 0.289 -0.530 -0.072 RESID 91 (N): 0.447 0.118 -0.953 -0.715 -0.200 0.502 RESID 92 (S): -2.999 0.171 2.097 -2.134 0.638 -0.608 RESID 93 (K): 5.934 0.040 0.540 -0.058 -0.477 0.680 RESID 94 (L): 1.188 0.163 0.156 -1.147 -0.752 0.166 RESID 95 (L): 0.879 -0.063 0.208 -0.497 -0.576 0.165 RESID 96 (K): -0.932 -0.111 -0.524 0.993 0.440 -0.197 RESID 97 (Q): 1.546 -0.106 0.432 1.040 0.733 0.124 RESID 98 (L): 0.839 -0.093 0.273 0.230 0.358 0.370 RESID 99 (Q): 1.640 0.324 0.825 -0.798 -1.200 0.325 RESID 100 (E): 0.441 -0.071 0.321 0.736 -0.280 0.766 RESID 101 (F): -0.027 0.150 0.339 0.614 0.279 0.159 RESID 102 (S): -1.555 -0.023 -0.307 -0.511 0.331 -0.134 RESID 103 (E): -1.683 -0.072 -0.482 0.310 0.682 0.166 RESID 104 (N): 0.600 -0.036 1.054 0.363 -0.307 0.215 RESID 105 (K): 1.342 0.254 1.242 0.386 1.652 0.623 RESID 106 (E): -2.598 -0.112 -0.783 -0.306 -1.252 -0.033 RESID 107 (K): -1.542 -0.263 0.603 0.806 0.970 -0.602 RESID 108 (E): -1.470 -0.100 -1.254 0.302 2.102 -0.359 DATA CS_STAT_INFO N RMS: 2.572 ppm Count: 94 Average Difference: 0.092 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 101 Average Difference: 0.036 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 98 Average Difference: -0.036 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 99 Average Difference: 0.132 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 97 Average Difference: 0.138 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 95 Average Difference: -0.166 +/- 0.558 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.642 4.642 4.306 0.336 RESID 10 (H): C 174.891 174.891 175.028 -0.137 RESID 10 (H): CA 56.030 56.030 57.216 -1.186 RESID 10 (H): CB 30.113 30.113 29.357 0.756 RESID 11 (M): N 121.211 121.211 119.922 1.289 RESID 11 (M): HA 4.417 4.417 4.428 -0.011 RESID 11 (M): C 175.709 175.709 175.653 0.056 RESID 11 (M): CA 55.405 55.405 55.465 -0.060 RESID 11 (M): CB 32.776 32.776 30.974 1.802 RESID 11 (M): H 8.179 8.179 7.749 0.430 RESID 12 (I): N 122.511 122.511 123.032 -0.521 RESID 12 (I): HA 4.123 4.123 3.756 0.367 RESID 12 (I): C 175.809 175.809 175.846 -0.037 RESID 12 (I): CA 60.802 60.802 61.905 -1.103 RESID 12 (I): CB 38.531 38.531 36.579 1.952 RESID 12 (I): H 8.088 8.088 8.128 -0.040 RESID 13 (K): N 126.072 126.072 126.840 -0.768 RESID 13 (K): HA 4.328 4.328 4.281 0.047 RESID 13 (K): C 176.108 176.108 176.738 -0.630 RESID 13 (K): CA 56.053 56.053 56.368 -0.315 RESID 13 (K): CB 32.915 32.915 33.297 -0.383 RESID 13 (K): H 8.381 8.381 8.403 -0.022 RESID 14 (R): N 123.714 123.714 121.151 2.563 RESID 14 (R): HA 4.444 4.444 4.483 -0.039 RESID 14 (R): C 176.428 176.428 176.701 -0.273 RESID 14 (R): CA 55.742 55.742 55.950 -0.208 RESID 14 (R): CB 30.781 30.781 30.826 -0.045 RESID 14 (R): H 8.484 8.484 7.811 0.673 RESID 15 (T): N 115.338 115.338 115.441 -0.103 RESID 15 (T): HA 4.367 4.367 4.260 0.107 RESID 15 (T): C 174.172 174.172 175.398 -1.226 RESID 15 (T): CA 61.501 61.501 61.998 -0.497 RESID 15 (T): CB 69.868 69.868 69.552 0.316 RESID 15 (T): H 8.279 8.279 8.642 -0.363 RESID 16 (N): N 120.727 120.727 120.866 -0.139 RESID 16 (N): HA 4.678 4.678 4.568 0.110 RESID 16 (N): C 174.482 174.482 174.072 0.410 RESID 16 (N): CA 53.072 53.072 53.409 -0.337 RESID 16 (N): CB 38.381 38.381 37.633 0.748 RESID 16 (N): H 8.612 8.612 8.258 0.354 RESID 17 (E): N 123.790 123.790 119.503 4.287 RESID 17 (E): HA 4.601 4.601 4.066 0.535 RESID 17 (E): C 173.823 173.823 174.097 -0.274 RESID 17 (E): CA 53.965 53.965 56.270 -2.305 RESID 17 (E): CB 31.763 31.763 29.867 1.896 RESID 17 (E): H 8.113 8.113 8.574 -0.461 RESID 18 (P): HA 4.515 4.515 4.445 0.070 RESID 18 (P): C 177.709 177.709 176.871 0.838 RESID 18 (P): CA 62.765 62.765 62.410 0.355 RESID 18 (P): CB 32.481 32.481 32.417 0.064 RESID 19 (L): N 123.760 123.760 125.459 -1.699 RESID 19 (L): HA 4.006 4.006 4.053 -0.047 RESID 19 (L): C 178.307 178.307 177.921 0.386 RESID 19 (L): CA 58.463 58.463 57.442 1.021 RESID 19 (L): CB 41.798 41.798 41.270 0.528 RESID 19 (L): H 8.720 8.720 8.585 0.135 RESID 20 (D): N 115.650 115.650 118.209 -2.559 RESID 20 (D): HA 4.361 4.361 4.307 0.054 RESID 20 (D): C 179.531 179.531 178.912 0.619 RESID 20 (D): CA 57.087 57.087 57.942 -0.855 RESID 20 (D): CB 39.321 39.321 39.985 -0.664 RESID 20 (D): H 8.829 8.829 8.950 -0.121 RESID 21 (K): N 121.462 121.462 119.323 2.139 RESID 21 (K): HA 4.132 4.132 4.131 0.001 RESID 21 (K): C 178.421 178.421 178.721 -0.300 RESID 21 (K): CA 58.283 58.283 58.550 -0.267 RESID 21 (K): CB 31.980 31.980 32.438 -0.458 RESID 21 (K): H 7.352 7.352 7.654 -0.302 RESID 22 (K): N 123.296 123.296 120.643 2.653 RESID 22 (K): HA 3.990 3.990 4.005 -0.015 RESID 22 (K): C 178.179 178.179 178.717 -0.538 RESID 22 (K): CA 59.854 59.854 59.671 0.183 RESID 22 (K): CB 32.787 32.787 32.367 0.420 RESID 22 (K): H 8.407 8.407 7.559 0.848 RESID 23 (R): N 116.950 116.950 118.694 -1.744 RESID 23 (R): HA 3.734 3.734 4.058 -0.324 RESID 23 (R): C 177.460 177.460 178.604 -1.144 RESID 23 (R): CA 60.505 60.505 59.220 1.285 RESID 23 (R): CB 30.267 30.267 30.091 0.176 RESID 23 (R): H 8.594 8.594 8.163 0.431 RESID 24 (A): N 118.391 118.391 121.682 -3.291 RESID 24 (A): HA 4.044 4.044 4.120 -0.076 RESID 24 (A): C 180.514 180.514 179.598 0.916 RESID 24 (A): CA 55.069 55.069 55.069 -0.000 RESID 24 (A): CB 17.934 17.934 18.158 -0.224 RESID 24 (A): H 7.505 7.505 8.240 -0.735 RESID 25 (R): N 120.413 120.413 119.234 1.179 RESID 25 (R): HA 4.207 4.207 4.111 0.096 RESID 25 (R): C 178.058 178.058 178.657 -0.599 RESID 25 (R): CA 59.393 59.393 59.220 0.173 RESID 25 (R): CB 29.612 29.612 30.287 -0.675 RESID 25 (R): H 8.291 8.291 7.748 0.543 RESID 26 (L): N 119.205 119.205 119.911 -0.706 RESID 26 (L): HA 4.145 4.145 4.191 -0.046 RESID 26 (L): C 180.642 180.642 179.487 1.155 RESID 26 (L): CA 57.775 57.775 57.984 -0.209 RESID 26 (L): CB 41.700 41.700 42.213 -0.513 RESID 26 (L): H 8.305 8.305 7.872 0.433 RESID 27 (I): N 123.643 123.643 118.780 4.863 RESID 27 (I): HA 3.601 3.601 3.862 -0.261 RESID 27 (I): C 177.716 177.716 178.701 -0.985 RESID 27 (I): CA 66.152 66.152 65.263 0.889 RESID 27 (I): CB 37.841 37.841 37.892 -0.051 RESID 27 (I): H 8.488 8.488 8.388 0.100 RESID 28 (Y): N 121.443 121.443 120.833 0.610 RESID 28 (Y): HA 4.215 4.215 4.005 0.210 RESID 28 (Y): C 178.656 178.656 177.480 1.176 RESID 28 (Y): CA 61.443 61.443 62.193 -0.750 RESID 28 (Y): CB 37.834 37.834 38.477 -0.643 RESID 28 (Y): H 7.832 7.832 7.869 -0.037 RESID 29 (Q): N 115.999 115.999 116.950 -0.951 RESID 29 (Q): HA 3.861 3.861 3.838 0.023 RESID 29 (Q): C 178.537 178.537 178.415 0.122 RESID 29 (Q): CA 58.197 58.197 58.587 -0.390 RESID 29 (Q): CB 29.288 29.288 28.644 0.644 RESID 29 (Q): H 8.965 8.965 8.404 0.561 RESID 30 (S): N 115.599 115.599 114.350 1.249 RESID 30 (S): HA 4.100 4.100 4.225 -0.125 RESID 30 (S): C 171.004 171.004 175.750 -4.746 RESID 30 (S): CA 61.818 61.818 61.595 0.223 RESID 30 (S): CB 63.196 63.196 63.249 -0.053 RESID 30 (S): H 7.643 7.643 8.014 -0.371 RESID 31 (R): N 114.000 114.000 119.566 -5.566 RESID 31 (R): HA 4.626 4.626 4.526 0.100 RESID 31 (R): C 176.556 176.556 176.716 -0.160 RESID 31 (R): CA 55.010 55.010 56.788 -1.778 RESID 31 (R): CB 30.659 30.659 30.751 -0.092 RESID 31 (R): H 6.987 6.987 7.282 -0.295 RESID 32 (K): N 120.507 120.507 121.232 -0.725 RESID 32 (K): HA 4.505 4.505 4.189 0.316 RESID 32 (K): C 176.577 176.577 175.475 1.102 RESID 32 (K): CA 54.191 54.191 56.169 -1.978 RESID 32 (K): CB 31.070 31.070 31.776 -0.706 RESID 32 (K): H 7.245 7.245 7.562 -0.317 RESID 33 (R): N 119.630 119.630 122.924 -3.294 RESID 33 (R): HA 4.476 4.476 4.583 -0.107 RESID 33 (R): C 177.289 177.289 176.108 1.181 RESID 33 (R): CA 52.389 52.389 54.568 -2.179 RESID 33 (R): CB 27.343 27.343 32.082 -4.739 RESID 33 (R): H 8.831 8.831 7.862 0.969 RESID 34 (G): N 107.776 107.776 109.801 -2.025 RESID 34 (G): CA 45.913 45.913 45.970 -0.057 RESID 34 (G): H 8.652 8.652 8.648 0.004 RESID 35 (I): HA 4.346 4.346 4.170 0.176 RESID 35 (I): C 175.624 175.624 176.387 -0.763 RESID 35 (I): CA 58.004 58.004 59.999 -1.995 RESID 35 (I): CB 38.883 38.883 39.162 -0.279 RESID 35 (I): H 6.841 6.841 7.160 -0.319 RESID 36 (L): N 128.200 128.200 124.669 3.531 RESID 36 (L): HA 3.940 3.940 4.091 -0.151 RESID 36 (L): C 177.994 177.994 178.713 -0.719 RESID 36 (L): CA 58.018 58.018 56.350 1.668 RESID 36 (L): CB 41.883 41.883 40.310 1.573 RESID 36 (L): H 8.518 8.518 8.646 -0.128 RESID 37 (E): N 118.515 118.515 119.688 -1.173 RESID 37 (E): HA 3.540 3.540 3.918 -0.378 RESID 37 (E): C 179.332 179.332 178.400 0.932 RESID 37 (E): CA 61.507 61.507 59.167 2.340 RESID 37 (E): CB 27.735 27.735 28.547 -0.812 RESID 37 (E): H 9.964 9.964 8.465 1.499 RESID 38 (T): N 111.283 111.283 113.667 -2.384 RESID 38 (T): HA 3.867 3.867 4.078 -0.211 RESID 38 (T): C 175.061 175.061 176.146 -1.085 RESID 38 (T): CA 65.735 65.735 66.207 -0.472 RESID 38 (T): CB 67.623 67.623 67.944 -0.321 RESID 38 (T): H 6.425 6.425 7.641 -1.216 RESID 39 (D): N 124.325 124.325 123.309 1.016 RESID 39 (D): HA 4.513 4.513 4.324 0.189 RESID 39 (D): C 179.225 179.225 178.509 0.716 RESID 39 (D): CA 57.098 57.098 57.476 -0.378 RESID 39 (D): CB 41.883 41.883 40.792 1.091 RESID 39 (D): H 7.997 7.997 7.380 0.617 RESID 40 (L): N 118.757 118.757 119.284 -0.527 RESID 40 (L): HA 4.011 4.011 4.011 0.000 RESID 40 (L): C 180.528 180.528 179.522 1.006 RESID 40 (L): CA 58.092 58.092 57.531 0.561 RESID 40 (L): CB 41.798 41.798 41.778 0.020 RESID 40 (L): H 8.623 8.623 7.880 0.743 RESID 41 (L): N 119.923 119.923 120.774 -0.851 RESID 41 (L): HA 4.393 4.393 4.158 0.235 RESID 41 (L): C 177.631 177.631 178.599 -0.968 RESID 41 (L): CA 58.357 58.357 58.135 0.223 RESID 41 (L): CB 43.339 43.339 41.851 1.488 RESID 41 (L): H 7.382 7.382 7.380 0.002 RESID 42 (L): N 115.623 115.623 117.949 -2.326 RESID 42 (L): HA 4.273 4.273 4.064 0.209 RESID 42 (L): C 179.489 179.489 179.339 0.150 RESID 42 (L): CA 57.569 57.569 57.686 -0.117 RESID 42 (L): CB 40.484 40.484 41.295 -0.811 RESID 42 (L): H 8.963 8.963 8.199 0.764 RESID 43 (S): N 115.349 115.349 116.427 -1.078 RESID 43 (S): HA 4.039 4.039 4.200 -0.161 RESID 43 (S): C 178.200 178.200 176.988 1.212 RESID 43 (S): CA 62.665 62.665 63.052 -0.387 RESID 43 (S): CB 62.476 62.476 62.956 -0.480 RESID 43 (S): H 8.535 8.535 8.795 -0.260 RESID 44 (G): N 110.034 110.034 109.134 0.900 RESID 44 (G): C 175.624 175.624 175.819 -0.195 RESID 44 (G): CA 47.144 47.144 46.877 0.267 RESID 44 (G): H 7.812 7.812 7.804 0.008 RESID 45 (F): N 125.487 125.487 122.747 2.740 RESID 45 (F): HA 2.938 2.938 3.507 -0.569 RESID 45 (F): C 177.482 177.482 176.480 1.002 RESID 45 (F): CA 61.245 61.245 60.855 0.390 RESID 45 (F): CB 39.919 39.919 39.076 0.843 RESID 45 (F): H 8.542 8.542 8.146 0.396 RESID 46 (A): N 121.034 121.034 121.044 -0.010 RESID 46 (A): HA 3.732 3.732 3.811 -0.079 RESID 46 (A): C 179.916 179.916 179.373 0.543 RESID 46 (A): CA 54.708 54.708 54.997 -0.289 RESID 46 (A): CB 18.097 18.097 18.031 0.066 RESID 46 (A): H 9.262 9.262 8.313 0.949 RESID 47 (A): N 117.642 117.642 120.001 -2.359 RESID 47 (A): HA 3.971 3.971 4.097 -0.126 RESID 47 (A): C 178.250 178.250 178.783 -0.533 RESID 47 (A): CA 54.383 54.383 54.530 -0.147 RESID 47 (A): CB 18.201 18.201 18.419 -0.218 RESID 47 (A): H 7.481 7.481 7.630 -0.149 RESID 48 (K): N 115.388 115.388 117.736 -2.348 RESID 48 (K): HA 4.100 4.100 4.161 -0.061 RESID 48 (K): C 177.845 177.845 178.688 -0.843 RESID 48 (K): CA 57.760 57.760 58.489 -0.729 RESID 48 (K): CB 33.786 33.786 33.164 0.622 RESID 48 (K): H 7.056 7.056 7.455 -0.399 RESID 49 (Y): N 112.714 112.714 118.290 -5.576 RESID 49 (Y): HA 4.296 4.296 4.014 0.282 RESID 49 (Y): C 178.272 178.272 178.137 0.135 RESID 49 (Y): CA 60.123 60.123 61.153 -1.030 RESID 49 (Y): CB 40.260 40.260 38.084 2.176 RESID 49 (Y): H 7.941 7.941 8.004 -0.063 RESID 50 (L): N 120.890 120.890 117.228 3.662 RESID 50 (L): HA 3.975 3.975 3.911 0.064 RESID 50 (L): C 180.108 180.108 177.783 2.325 RESID 50 (L): CA 59.709 59.709 57.306 2.403 RESID 50 (L): CB 40.837 40.837 41.453 -0.616 RESID 50 (L): H 7.945 7.945 7.449 0.496 RESID 51 (K): N 115.335 115.335 115.582 -0.247 RESID 51 (K): HA 3.858 3.858 3.998 -0.140 RESID 51 (K): C 176.051 176.051 178.441 -2.390 RESID 51 (K): CA 58.805 58.805 58.520 0.285 RESID 51 (K): CB 31.507 31.507 32.129 -0.622 RESID 51 (K): H 8.463 8.463 8.241 0.222 RESID 52 (K): N 115.175 115.175 117.220 -2.045 RESID 52 (K): HA 4.410 4.410 4.200 0.210 RESID 52 (K): C 176.777 176.777 177.541 -0.764 RESID 52 (K): CA 55.085 55.085 56.778 -1.693 RESID 52 (K): CB 33.116 33.116 32.486 0.631 RESID 52 (K): H 7.232 7.232 7.537 -0.305 RESID 53 (M): N 120.127 120.127 119.931 0.196 RESID 53 (M): HA 4.485 4.485 4.532 -0.047 RESID 53 (M): C 176.179 176.179 175.973 0.206 RESID 53 (M): CA 57.091 57.091 55.945 1.146 RESID 53 (M): CB 34.125 34.125 33.495 0.630 RESID 53 (M): H 7.175 7.175 7.774 -0.599 RESID 54 (N): N 120.819 120.819 121.745 -0.926 RESID 54 (N): HA 4.765 4.765 4.795 -0.030 RESID 54 (N): C 175.154 175.154 176.274 -1.120 RESID 54 (N): CA 50.941 50.941 52.564 -1.623 RESID 54 (N): CB 38.535 38.535 39.402 -0.867 RESID 54 (N): H 9.045 9.045 8.829 0.216 RESID 55 (E): N 116.971 116.971 120.839 -3.868 RESID 55 (E): HA 3.824 3.824 3.980 -0.156 RESID 55 (E): C 178.122 178.122 178.056 0.066 RESID 55 (E): CA 61.252 61.252 60.307 0.945 RESID 55 (E): CB 29.669 29.669 29.180 0.489 RESID 55 (E): H 8.891 8.891 9.003 -0.112 RESID 56 (E): N 119.652 119.652 116.827 2.825 RESID 56 (E): HA 4.137 4.137 4.386 -0.249 RESID 56 (E): C 179.937 179.937 178.840 1.097 RESID 56 (E): CA 59.816 59.816 58.910 0.906 RESID 56 (E): CB 29.082 29.082 28.875 0.207 RESID 56 (E): H 8.366 8.366 8.863 -0.497 RESID 57 (E): N 122.119 122.119 119.183 2.936 RESID 57 (E): HA 4.265 4.265 4.302 -0.037 RESID 57 (E): C 179.332 179.332 179.152 0.180 RESID 57 (E): CA 59.159 59.159 58.184 0.975 RESID 57 (E): CB 29.300 29.300 30.036 -0.736 RESID 57 (E): H 8.491 8.491 7.700 0.791 RESID 58 (L): N 119.424 119.424 119.516 -0.092 RESID 58 (L): HA 4.136 4.136 4.084 0.052 RESID 58 (L): C 179.218 179.218 179.076 0.142 RESID 58 (L): CA 57.685 57.685 57.960 -0.275 RESID 58 (L): CB 41.850 41.850 41.702 0.148 RESID 58 (L): H 8.693 8.693 8.370 0.323 RESID 59 (E): N 118.813 118.813 117.512 1.301 RESID 59 (E): HA 4.300 4.300 4.045 0.255 RESID 59 (E): C 179.361 179.361 179.028 0.333 RESID 59 (E): CA 59.039 59.039 59.084 -0.045 RESID 59 (E): CB 29.105 29.105 28.924 0.181 RESID 59 (E): H 8.009 8.009 8.135 -0.126 RESID 60 (E): N 121.472 121.472 120.612 0.860 RESID 60 (E): HA 4.256 4.256 4.177 0.079 RESID 60 (E): C 178.451 178.451 178.316 0.135 RESID 60 (E): CA 59.649 59.649 58.322 1.327 RESID 60 (E): CB 29.764 29.764 29.499 0.265 RESID 60 (E): H 7.867 7.867 7.770 0.097 RESID 61 (Y): N 121.955 121.955 120.041 1.914 RESID 61 (Y): HA 4.134 4.134 4.308 -0.174 RESID 61 (Y): C 176.278 176.278 177.481 -1.203 RESID 61 (Y): CA 62.171 62.171 61.185 0.986 RESID 61 (Y): CB 38.190 38.190 38.732 -0.542 RESID 61 (Y): H 8.675 8.675 7.657 1.018 RESID 62 (D): N 118.314 118.314 118.453 -0.139 RESID 62 (D): HA 4.263 4.263 4.301 -0.038 RESID 62 (D): C 178.464 178.464 178.035 0.429 RESID 62 (D): CA 56.745 56.745 57.262 -0.517 RESID 62 (D): CB 41.545 41.545 40.803 0.741 RESID 62 (D): H 8.481 8.481 8.139 0.342 RESID 63 (S): N 111.380 111.380 114.470 -3.090 RESID 63 (S): HA 4.361 4.361 4.275 0.086 RESID 63 (S): C 178.763 178.763 176.598 2.165 RESID 63 (S): CA 61.824 61.824 61.141 0.683 RESID 63 (S): CB 62.830 62.830 63.238 -0.408 RESID 63 (S): H 7.779 7.779 7.475 0.304 RESID 64 (L): N 127.444 127.444 123.547 3.897 RESID 64 (L): HA 4.056 4.056 4.359 -0.303 RESID 64 (L): C 177.688 177.688 177.581 0.107 RESID 64 (L): CA 58.051 58.051 57.316 0.735 RESID 64 (L): CB 40.175 40.175 41.801 -1.626 RESID 64 (L): H 8.616 8.616 7.419 1.197 RESID 65 (L): N 114.503 114.503 118.129 -3.626 RESID 65 (L): HA 3.768 3.768 3.883 -0.115 RESID 65 (L): C 178.506 178.506 178.078 0.428 RESID 65 (L): CA 56.365 56.365 57.315 -0.950 RESID 65 (L): CB 40.463 40.463 40.823 -0.360 RESID 65 (L): H 7.700 7.700 7.633 0.067 RESID 66 (N): N 116.208 116.208 114.481 1.727 RESID 66 (N): HA 4.739 4.739 4.729 0.010 RESID 66 (N): C 176.008 176.008 175.816 0.192 RESID 66 (N): CA 53.886 53.886 53.839 0.047 RESID 66 (N): CB 39.259 39.259 38.670 0.589 RESID 66 (N): H 7.533 7.533 7.597 -0.064 RESID 67 (E): N 120.300 120.300 119.800 0.500 RESID 67 (E): HA 4.489 4.489 4.511 -0.022 RESID 67 (E): C 175.410 175.410 175.930 -0.520 RESID 67 (E): CA 54.966 54.966 55.112 -0.146 RESID 67 (E): CB 28.420 28.420 30.645 -2.225 RESID 67 (E): H 7.948 7.948 7.550 0.398 RESID 68 (L): N 120.037 120.037 123.159 -3.122 RESID 68 (L): HA 4.130 4.130 4.208 -0.078 RESID 68 (L): C 178.720 178.720 177.339 1.381 RESID 68 (L): CA 54.706 54.706 55.411 -0.705 RESID 68 (L): CB 41.508 41.508 43.253 -1.745 RESID 68 (L): H 9.451 9.451 8.520 0.931 RESID 69 (D): N 120.774 120.774 126.250 -5.476 RESID 69 (D): HA 4.177 4.177 4.098 0.079 RESID 69 (D): C 179.446 179.446 178.172 1.274 RESID 69 (D): CA 58.637 58.637 58.047 0.590 RESID 69 (D): CB 40.854 40.854 40.142 0.712 RESID 69 (D): H 8.445 8.445 8.703 -0.258 RESID 70 (W): N 117.865 117.865 120.603 -2.738 RESID 70 (W): HA 4.118 4.118 4.084 0.034 RESID 70 (W): C 176.983 176.983 178.097 -1.114 RESID 70 (W): CA 60.103 60.103 60.098 0.005 RESID 70 (W): CB 28.391 28.391 28.956 -0.565 RESID 70 (W): H 8.809 8.809 7.938 0.871 RESID 71 (D): N 116.993 116.993 118.084 -1.091 RESID 71 (D): HA 3.862 3.862 3.945 -0.083 RESID 71 (D): C 175.218 175.218 177.824 -2.606 RESID 71 (D): CA 57.453 57.453 58.075 -0.622 RESID 71 (D): CB 38.723 38.723 39.756 -1.033 RESID 71 (D): H 6.134 6.134 8.056 -1.922 RESID 72 (I): N 115.361 115.361 119.900 -4.539 RESID 72 (I): HA 2.872 2.872 3.306 -0.434 RESID 72 (I): C 177.097 177.097 177.636 -0.539 RESID 72 (I): CA 66.119 66.119 65.060 1.059 RESID 72 (I): CB 38.279 38.279 37.712 0.568 RESID 72 (I): H 7.302 7.302 7.724 -0.422 RESID 73 (Y): N 116.121 116.121 120.085 -3.964 RESID 73 (Y): HA 3.741 3.741 3.917 -0.176 RESID 73 (Y): C 178.827 178.827 177.356 1.471 RESID 73 (Y): CA 62.150 62.150 61.921 0.229 RESID 73 (Y): CB 38.172 38.172 38.526 -0.354 RESID 73 (Y): H 7.327 7.327 7.597 -0.270 RESID 74 (Y): N 121.029 121.029 119.244 1.785 RESID 74 (Y): HA 4.276 4.276 4.302 -0.026 RESID 74 (Y): C 178.165 178.165 178.073 0.092 RESID 74 (Y): CA 59.277 59.277 59.404 -0.126 RESID 74 (Y): CB 35.784 35.784 38.007 -2.223 RESID 74 (Y): H 8.922 8.922 7.900 1.022 RESID 75 (W): N 121.118 121.118 118.484 2.634 RESID 75 (W): HA 4.755 4.755 3.955 0.800 RESID 75 (W): C 180.599 180.599 178.975 1.624 RESID 75 (W): CA 57.770 57.770 59.282 -1.512 RESID 75 (W): CB 28.411 28.411 27.808 0.603 RESID 75 (W): H 9.201 9.201 8.089 1.112 RESID 76 (A): N 122.129 122.129 121.407 0.722 RESID 76 (A): HA 3.956 3.956 4.077 -0.121 RESID 76 (A): C 177.546 177.546 179.127 -1.581 RESID 76 (A): CA 55.200 55.200 54.603 0.597 RESID 76 (A): CB 19.225 19.225 18.448 0.777 RESID 76 (A): H 8.761 8.761 7.472 1.289 RESID 77 (T): N 102.584 102.584 109.006 -6.422 RESID 77 (T): HA 4.192 4.192 4.075 0.117 RESID 77 (T): C 173.425 173.425 175.317 -1.892 RESID 77 (T): CA 60.767 60.767 62.837 -2.070 RESID 77 (T): CB 69.573 69.573 68.832 0.741 RESID 77 (T): H 7.411 7.411 7.579 -0.168 RESID 78 (K): N 116.069 116.069 115.866 0.203 RESID 78 (K): HA 2.830 2.830 3.392 -0.562 RESID 78 (K): C 174.514 174.514 174.629 -0.115 RESID 78 (K): CA 57.242 57.242 57.183 0.059 RESID 78 (K): CB 28.333 28.333 30.834 -2.501 RESID 78 (K): H 7.420 7.420 7.586 -0.166 RESID 79 (N): N 120.318 120.318 118.403 1.915 RESID 79 (N): HA 4.797 4.797 4.681 0.116 RESID 79 (N): C 175.581 175.581 175.236 0.345 RESID 79 (N): CA 50.595 50.595 51.880 -1.285 RESID 79 (N): CB 36.999 36.999 37.763 -0.763 RESID 79 (N): H 8.828 8.828 7.857 0.971 RESID 80 (F): N 120.545 120.545 123.818 -3.273 RESID 80 (F): HA 4.869 4.869 5.042 -0.173 RESID 80 (F): C 177.311 177.311 176.882 0.429 RESID 80 (F): CA 56.745 56.745 58.069 -1.323 RESID 80 (F): CB 38.211 38.211 38.339 -0.128 RESID 80 (F): H 7.581 7.581 7.779 -0.198 RESID 81 (K): N 118.568 118.568 120.708 -2.140 RESID 81 (K): HA 4.061 4.061 4.060 0.001 RESID 81 (K): C 177.845 177.845 178.143 -0.298 RESID 81 (K): CA 58.508 58.508 59.435 -0.927 RESID 81 (K): CB 32.091 32.091 32.076 0.015 RESID 81 (K): H 7.999 7.999 7.768 0.231 RESID 82 (T): N 111.828 111.828 111.889 -0.061 RESID 82 (T): HA 4.098 4.098 4.125 -0.027 RESID 82 (T): C 174.556 174.556 174.962 -0.406 RESID 82 (T): CA 63.796 63.796 63.238 0.558 RESID 82 (T): CB 68.509 68.509 69.004 -0.495 RESID 82 (T): H 7.419 7.419 7.897 -0.478 RESID 83 (S): N 115.546 115.546 118.709 -3.163 RESID 83 (S): HA 5.000 5.000 5.072 -0.072 RESID 83 (S): C 170.371 170.371 172.328 -1.957 RESID 83 (S): CA 54.673 54.673 56.650 -1.977 RESID 83 (S): CB 63.763 63.763 64.242 -0.479 RESID 83 (S): H 7.312 7.312 8.113 -0.801 RESID 84 (P): HA 4.555 4.555 4.767 -0.212 RESID 84 (P): C 176.855 176.855 176.905 -0.050 RESID 84 (P): CA 62.540 62.540 62.758 -0.218 RESID 84 (P): CB 32.083 32.083 32.466 -0.383 RESID 85 (L): N 125.147 125.147 123.329 1.818 RESID 85 (L): HA 3.813 3.813 4.104 -0.291 RESID 85 (L): C 175.168 175.168 175.256 -0.088 RESID 85 (L): CA 52.337 52.337 52.046 0.291 RESID 85 (L): CB 42.360 42.360 41.398 0.962 RESID 85 (L): H 8.171 8.171 8.315 -0.144 RESID 86 (P): HA 4.508 4.508 4.552 -0.044 RESID 86 (P): C 177.111 177.111 176.894 0.217 RESID 86 (P): CA 62.261 62.261 62.322 -0.061 RESID 86 (P): CB 32.775 32.775 32.765 0.010 RESID 87 (D): N 123.224 123.224 121.367 1.857 RESID 87 (D): HA 4.155 4.155 4.284 -0.129 RESID 87 (D): C 178.392 178.392 177.179 1.213 RESID 87 (D): CA 57.499 57.499 56.508 0.991 RESID 87 (D): CB 40.120 40.120 40.527 -0.407 RESID 87 (D): H 8.649 8.649 8.526 0.123 RESID 88 (K): N 115.960 115.960 116.855 -0.895 RESID 88 (K): HA 3.831 3.831 3.897 -0.066 RESID 88 (K): C 176.585 176.585 176.934 -0.349 RESID 88 (K): CA 58.259 58.259 58.114 0.145 RESID 88 (K): CB 31.734 31.734 31.407 0.327 RESID 88 (K): H 8.344 8.344 8.131 0.213 RESID 89 (W): N 116.821 116.821 118.041 -1.220 RESID 89 (W): HA 4.814 4.814 4.568 0.246 RESID 89 (W): C 176.329 176.329 176.237 0.092 RESID 89 (W): CA 56.147 56.147 55.803 0.344 RESID 89 (W): CB 31.502 31.502 29.663 1.839 RESID 89 (W): H 7.145 7.145 7.123 0.022 RESID 90 (A): N 122.680 122.680 123.466 -0.786 RESID 90 (A): HA 3.866 3.866 4.043 -0.177 RESID 90 (A): C 177.965 177.965 177.195 0.770 RESID 90 (A): CA 54.711 54.711 53.283 1.428 RESID 90 (A): CB 18.379 18.379 17.580 0.799 RESID 90 (A): H 7.456 7.456 7.229 0.227 RESID 91 (N): N 114.054 114.054 118.592 -4.538 RESID 91 (N): HA 4.815 4.815 4.376 0.439 RESID 91 (N): C 174.727 174.727 174.726 0.001 RESID 91 (N): CA 52.389 52.389 54.118 -1.729 RESID 91 (N): CB 38.707 38.707 36.614 2.093 RESID 91 (N): H 8.318 8.318 8.605 -0.287 RESID 92 (S): N 113.359 113.359 115.987 -2.628 RESID 92 (S): HA 4.649 4.649 4.447 0.202 RESID 92 (S): C 177.033 177.033 175.916 1.117 RESID 92 (S): CA 57.599 57.599 58.386 -0.787 RESID 92 (S): CB 64.454 64.454 64.564 -0.110 RESID 92 (S): H 7.255 7.255 7.722 -0.467 RESID 93 (K): N 133.672 133.672 128.762 4.910 RESID 93 (K): HA 4.130 4.130 4.125 0.005 RESID 93 (K): C 178.763 178.763 178.247 0.516 RESID 93 (K): CA 59.129 59.129 59.756 -0.627 RESID 93 (K): CB 32.083 32.083 32.394 -0.311 RESID 93 (K): H 9.608 9.608 8.942 0.666 RESID 94 (L): N 122.086 122.086 119.334 2.752 RESID 94 (L): HA 4.351 4.351 4.243 0.108 RESID 94 (L): C 178.663 178.663 178.428 0.235 RESID 94 (L): CA 57.236 57.236 58.197 -0.961 RESID 94 (L): CB 41.161 41.161 41.959 -0.798 RESID 94 (L): H 8.000 8.000 8.171 -0.171 RESID 95 (L): N 118.720 118.720 118.623 0.097 RESID 95 (L): HA 3.925 3.925 3.865 0.060 RESID 95 (L): C 178.530 178.530 178.412 0.118 RESID 95 (L): CA 57.381 57.381 57.924 -0.543 RESID 95 (L): CB 40.924 40.924 41.731 -0.807 RESID 95 (L): H 7.997 7.997 7.839 0.158 RESID 96 (K): N 117.880 117.880 119.112 -1.232 RESID 96 (K): HA 4.256 4.256 3.946 0.310 RESID 96 (K): C 179.147 179.147 179.226 -0.079 RESID 96 (K): CA 59.462 59.462 60.274 -0.812 RESID 96 (K): CB 31.920 31.920 32.112 -0.192 RESID 96 (K): H 7.341 7.341 7.804 -0.463 RESID 97 (Q): N 119.660 119.660 117.704 1.956 RESID 97 (Q): HA 4.194 4.194 4.281 -0.087 RESID 97 (Q): C 179.040 179.040 178.892 0.148 RESID 97 (Q): CA 59.082 59.082 58.431 0.651 RESID 97 (Q): CB 29.047 29.047 28.515 0.532 RESID 97 (Q): H 8.007 8.007 8.295 -0.288 RESID 98 (L): N 122.983 122.983 121.886 1.097 RESID 98 (L): HA 3.851 3.851 3.949 -0.098 RESID 98 (L): C 178.841 178.841 178.559 0.282 RESID 98 (L): CA 58.081 58.081 57.747 0.334 RESID 98 (L): CB 41.896 41.896 41.428 0.468 RESID 98 (L): H 8.425 8.425 8.149 0.276 RESID 99 (Q): N 119.099 119.099 118.929 0.170 RESID 99 (Q): HA 4.640 4.640 4.283 0.357 RESID 99 (Q): C 179.660 179.660 178.900 0.760 RESID 99 (Q): CA 57.816 57.816 58.926 -1.110 RESID 99 (Q): CB 27.417 27.417 28.767 -1.350 RESID 99 (Q): H 8.594 8.594 8.260 0.334 RESID 100 (E): N 120.803 120.803 119.237 1.566 RESID 100 (E): HA 4.111 4.111 4.146 -0.035 RESID 100 (E): C 178.870 178.870 179.071 -0.201 RESID 100 (E): CA 59.449 59.449 59.043 0.406 RESID 100 (E): CB 29.380 29.380 29.422 -0.042 RESID 100 (E): H 8.353 8.353 8.257 0.096 RESID 101 (F): N 120.752 120.752 120.803 -0.051 RESID 101 (F): HA 4.473 4.473 4.410 0.062 RESID 101 (F): C 177.289 177.289 176.306 0.983 RESID 101 (F): CA 61.117 61.117 60.681 0.436 RESID 101 (F): CB 39.703 39.703 39.467 0.236 RESID 101 (F): H 8.544 8.544 8.054 0.490 RESID 102 (S): N 112.889 112.889 113.066 -0.177 RESID 102 (S): HA 3.821 3.821 4.070 -0.249 RESID 102 (S): C 176.414 176.414 176.681 -0.267 RESID 102 (S): CA 61.123 61.123 61.735 -0.612 RESID 102 (S): CB 63.193 63.193 63.238 -0.045 RESID 102 (S): H 8.314 8.314 8.124 0.190 RESID 103 (E): N 118.066 118.066 119.492 -1.426 RESID 103 (E): HA 4.114 4.114 4.193 -0.079 RESID 103 (E): C 177.375 177.375 177.414 -0.039 RESID 103 (E): CA 57.801 57.801 58.121 -0.320 RESID 103 (E): CB 30.026 30.026 29.664 0.362 RESID 103 (E): H 7.809 7.809 7.695 0.114 RESID 104 (N): N 117.241 117.241 117.733 -0.492 RESID 104 (N): HA 4.647 4.647 4.909 -0.262 RESID 104 (N): C 175.752 175.752 175.171 0.581 RESID 104 (N): CA 53.739 53.739 52.862 0.877 RESID 104 (N): CB 38.622 38.622 38.739 -0.117 RESID 104 (N): H 7.917 7.917 7.626 0.291 RESID 105 (K): N 121.903 121.903 120.010 1.893 RESID 105 (K): HA 4.068 4.068 3.751 0.317 RESID 105 (K): C 177.311 177.311 177.435 -0.124 RESID 105 (K): CA 57.374 57.374 58.491 -1.117 RESID 105 (K): CB 32.037 32.037 32.606 -0.569 RESID 105 (K): H 8.093 8.093 7.857 0.236 RESID 106 (E): N 119.595 119.595 117.617 1.978 RESID 106 (E): HA 4.269 4.269 4.544 -0.275 RESID 106 (E): C 176.585 176.585 176.165 0.420 RESID 106 (E): CA 56.691 56.691 55.840 0.851 RESID 106 (E): CB 29.700 29.700 29.944 -0.244 RESID 106 (E): H 8.200 8.200 8.464 -0.264 RESID 107 (K): N 120.538 120.538 116.176 4.362 RESID 107 (K): HA 4.267 4.267 4.124 0.143 RESID 107 (K): C 176.435 176.435 176.432 0.003 RESID 107 (K): CA 56.452 56.452 57.068 -0.616 RESID 107 (K): CB 33.110 33.110 31.943 1.167 RESID 107 (K): H 7.838 7.838 8.159 -0.321 RESID 108 (E): N 122.869 122.869 120.646 2.223 RESID 108 (E): HA 4.317 4.317 4.309 0.008 RESID 108 (E): C 175.403 175.403 176.473 -1.070 RESID 108 (E): CA 56.565 56.565 55.696 0.869 RESID 108 (E): CB 30.057 30.057 30.332 -0.275 RESID 108 (E): H 8.313 8.313 8.007 0.306 N HA C CA CB H RESID 11 (M): 1.289 -0.011 0.056 -0.060 1.802 0.430 RESID 12 (I): -0.521 0.367 -0.037 -1.103 1.952 -0.040 RESID 13 (K): -0.768 0.047 -0.630 -0.315 -0.383 -0.022 RESID 14 (R): 2.563 -0.039 -0.273 -0.208 -0.045 0.673 RESID 15 (T): -0.103 0.107 -1.226 -0.497 0.316 -0.363 RESID 16 (N): -0.139 0.110 0.410 -0.337 0.748 0.354 RESID 17 (E): 4.287 0.535 -0.274 -2.305 1.896 -0.461 RESID 18 (P): ----- 0.070 0.838 0.355 0.064 ----- RESID 19 (L): -1.699 -0.047 0.386 1.021 0.528 0.135 RESID 20 (D): -2.559 0.054 0.619 -0.855 -0.664 -0.121 RESID 21 (K): 2.139 0.001 -0.300 -0.267 -0.458 -0.302 RESID 22 (K): 2.653 -0.015 -0.538 0.183 0.420 0.848 RESID 23 (R): -1.744 -0.324 -1.144 1.285 0.176 0.431 RESID 24 (A): -3.291 -0.076 0.916 -0.000 -0.224 -0.735 RESID 25 (R): 1.179 0.096 -0.599 0.173 -0.675 0.543 RESID 26 (L): -0.706 -0.046 1.155 -0.209 -0.513 0.433 RESID 27 (I): 4.863 -0.261 -0.985 0.889 -0.051 0.100 RESID 28 (Y): 0.610 0.210 1.176 -0.750 -0.643 -0.037 RESID 29 (Q): -0.951 0.023 0.122 -0.390 0.644 0.561 RESID 30 (S): 1.249 -0.125 -4.746 0.223 -0.053 -0.371 RESID 31 (R): -5.566 0.100 -0.160 -1.778 -0.092 -0.295 RESID 32 (K): -0.725 0.316 1.102 -1.978 -0.706 -0.317 RESID 33 (R): -3.294 -0.107 1.181 -2.179 -4.739 0.969 RESID 34 (G): -2.025 ----- ----- -0.057 ----- 0.004 RESID 35 (I): ----- 0.176 -0.763 -1.995 -0.279 -0.319 RESID 36 (L): 3.531 -0.151 -0.719 1.668 1.573 -0.128 RESID 37 (E): -1.173 -0.378 0.932 2.340 -0.812 1.499 RESID 38 (T): -2.384 -0.211 -1.085 -0.472 -0.321 -1.216 RESID 39 (D): 1.016 0.189 0.716 -0.378 1.091 0.617 RESID 40 (L): -0.527 0.000 1.006 0.561 0.020 0.743 RESID 41 (L): -0.851 0.235 -0.968 0.223 1.488 0.002 RESID 42 (L): -2.326 0.209 0.150 -0.117 -0.811 0.764 RESID 43 (S): -1.078 -0.161 1.212 -0.387 -0.480 -0.260 RESID 44 (G): 0.900 ----- -0.195 0.267 ----- 0.008 RESID 45 (F): 2.740 -0.569 1.002 0.390 0.843 0.396 RESID 46 (A): -0.010 -0.079 0.543 -0.289 0.066 0.949 RESID 47 (A): -2.359 -0.126 -0.533 -0.147 -0.218 -0.149 RESID 48 (K): -2.348 -0.061 -0.843 -0.729 0.622 -0.399 RESID 49 (Y): -5.576 0.282 0.135 -1.030 2.176 -0.063 RESID 50 (L): 3.662 0.064 2.325 2.403 -0.616 0.496 RESID 51 (K): -0.247 -0.140 -2.390 0.285 -0.622 0.222 RESID 52 (K): -2.045 0.210 -0.764 -1.693 0.631 -0.305 RESID 53 (M): 0.196 -0.047 0.206 1.146 0.630 -0.599 RESID 54 (N): -0.926 -0.030 -1.120 -1.623 -0.867 0.216 RESID 55 (E): -3.868 -0.156 0.066 0.945 0.489 -0.112 RESID 56 (E): 2.825 -0.249 1.097 0.906 0.207 -0.497 RESID 57 (E): 2.936 -0.037 0.180 0.975 -0.736 0.791 RESID 58 (L): -0.092 0.052 0.142 -0.275 0.148 0.323 RESID 59 (E): 1.301 0.255 0.333 -0.045 0.181 -0.126 RESID 60 (E): 0.860 0.079 0.135 1.327 0.265 0.097 RESID 61 (Y): 1.914 -0.174 -1.203 0.986 -0.542 1.018 RESID 62 (D): -0.139 -0.038 0.429 -0.517 0.741 0.342 RESID 63 (S): -3.090 0.086 2.165 0.683 -0.408 0.304 RESID 64 (L): 3.897 -0.303 0.107 0.735 -1.626 1.197 RESID 65 (L): -3.626 -0.115 0.428 -0.950 -0.360 0.067 RESID 66 (N): 1.727 0.010 0.192 0.047 0.589 -0.064 RESID 67 (E): 0.500 -0.022 -0.520 -0.146 -2.225 0.398 RESID 68 (L): -3.122 -0.078 1.381 -0.705 -1.745 0.931 RESID 69 (D): -5.476 0.079 1.274 0.590 0.712 -0.258 RESID 70 (W): -2.738 0.034 -1.114 0.005 -0.565 0.871 RESID 71 (D): -1.091 -0.083 -2.606 -0.622 -1.033 -1.922 RESID 72 (I): -4.539 -0.434 -0.539 1.059 0.568 -0.422 RESID 73 (Y): -3.964 -0.176 1.471 0.229 -0.354 -0.270 RESID 74 (Y): 1.785 -0.026 0.092 -0.126 -2.223 1.022 RESID 75 (W): 2.634 0.800 1.624 -1.512 0.603 1.112 RESID 76 (A): 0.722 -0.121 -1.581 0.597 0.777 1.289 RESID 77 (T): -6.422 0.117 -1.892 -2.070 0.741 -0.168 RESID 78 (K): 0.203 -0.562 -0.115 0.059 -2.501 -0.166 RESID 79 (N): 1.915 0.116 0.345 -1.285 -0.763 0.971 RESID 80 (F): -3.273 -0.173 0.429 -1.323 -0.128 -0.198 RESID 81 (K): -2.140 0.001 -0.298 -0.927 0.015 0.231 RESID 82 (T): -0.061 -0.027 -0.406 0.558 -0.495 -0.478 RESID 83 (S): -3.163 -0.072 -1.957 -1.977 -0.479 -0.801 RESID 84 (P): ----- -0.212 -0.050 -0.218 -0.383 ----- RESID 85 (L): 1.818 -0.291 -0.088 0.291 0.962 -0.144 RESID 86 (P): ----- -0.044 0.217 -0.061 0.010 ----- RESID 87 (D): 1.857 -0.129 1.213 0.991 -0.407 0.123 RESID 88 (K): -0.895 -0.066 -0.349 0.145 0.327 0.213 RESID 89 (W): -1.220 0.246 0.092 0.344 1.839 0.022 RESID 90 (A): -0.786 -0.177 0.770 1.428 0.799 0.227 RESID 91 (N): -4.538 0.439 0.001 -1.729 2.093 -0.287 RESID 92 (S): -2.628 0.202 1.117 -0.787 -0.110 -0.467 RESID 93 (K): 4.910 0.005 0.516 -0.627 -0.311 0.666 RESID 94 (L): 2.752 0.108 0.235 -0.961 -0.798 -0.171 RESID 95 (L): 0.097 0.060 0.118 -0.543 -0.807 0.158 RESID 96 (K): -1.232 0.310 -0.079 -0.812 -0.192 -0.463 RESID 97 (Q): 1.956 -0.087 0.148 0.651 0.532 -0.288 RESID 98 (L): 1.097 -0.098 0.282 0.334 0.468 0.276 RESID 99 (Q): 0.170 0.357 0.760 -1.110 -1.350 0.334 RESID 100 (E): 1.566 -0.035 -0.201 0.406 -0.042 0.096 RESID 101 (F): -0.051 0.062 0.983 0.436 0.236 0.490 RESID 102 (S): -0.177 -0.249 -0.267 -0.612 -0.045 0.190 RESID 103 (E): -1.426 -0.079 -0.039 -0.320 0.362 0.114 RESID 104 (N): -0.492 -0.262 0.581 0.877 -0.117 0.291 RESID 105 (K): 1.893 0.317 -0.124 -1.117 -0.569 0.236 RESID 106 (E): 1.978 -0.275 0.420 0.851 -0.244 -0.264 RESID 107 (K): 4.362 0.143 0.003 -0.616 1.167 -0.321 RESID 108 (E): 2.223 0.008 -1.070 0.869 -0.275 0.306 DATA CS_STAT_INFO N RMS: 2.506 ppm Count: 94 Average Difference: 0.249 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 101 Average Difference: -0.002 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 98 Average Difference: -0.006 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 99 Average Difference: 0.147 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 97 Average Difference: 0.029 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 95 Average Difference: -0.123 +/- 0.549 ppm