For BMRB entry 17702: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.336 0.111 RESID 6 (P): CA 63.227 63.227 64.219 -0.992 RESID 6 (P): CB 32.087 32.087 32.051 0.036 RESID 7 (K): N 120.550 120.550 118.714 1.836 RESID 7 (K): HA 4.270 4.270 4.166 0.104 RESID 7 (K): CA 56.677 56.677 57.537 -0.860 RESID 7 (K): CB 33.058 33.058 31.795 1.263 RESID 7 (K): H 8.324 8.324 8.575 -0.251 RESID 8 (A): N 123.879 123.879 121.295 2.584 RESID 8 (A): HA 4.330 4.330 4.242 0.088 RESID 8 (A): CA 52.823 52.823 53.078 -0.254 RESID 8 (A): H 8.237 8.237 7.478 0.759 RESID 9 (S): N 113.817 113.817 111.534 2.283 RESID 9 (S): HA 4.419 4.419 4.116 0.303 RESID 9 (S): CA 58.492 58.492 59.127 -0.635 RESID 9 (S): CB 63.935 63.935 63.052 0.883 RESID 9 (S): H 8.099 8.099 7.611 0.488 RESID 10 (L): N 123.133 123.133 117.924 5.209 RESID 10 (L): HA 4.399 4.399 4.442 -0.043 RESID 10 (L): CA 55.195 55.195 55.365 -0.170 RESID 10 (L): CB 42.714 42.714 41.330 1.384 RESID 10 (L): H 8.114 8.114 8.819 -0.705 RESID 11 (R): CB 30.731 30.731 30.672 0.059 RESID 12 (L): N 122.998 122.998 118.540 4.458 RESID 12 (L): HA 4.306 4.306 4.493 -0.187 RESID 12 (L): CA 54.873 54.873 55.812 -0.939 RESID 12 (L): CB 43.704 43.704 42.863 0.841 RESID 12 (L): H 8.141 8.141 8.060 0.081 RESID 13 (G): N 111.089 111.089 109.184 1.905 RESID 13 (G): CA 44.968 44.968 46.815 -1.847 RESID 13 (G): H 8.627 8.627 8.431 0.196 RESID 15 (S): HA 4.240 4.240 4.164 0.076 RESID 15 (S): CA 61.428 61.428 63.735 -2.307 RESID 15 (S): CB 62.737 62.737 63.436 -0.699 RESID 16 (E): N 122.404 122.404 121.980 0.424 RESID 16 (E): HA 4.340 4.340 4.093 0.247 RESID 16 (E): CA 58.981 58.981 59.364 -0.383 RESID 16 (E): CB 30.172 30.172 28.372 1.800 RESID 16 (E): H 8.115 8.115 8.938 -0.823 RESID 17 (Y): N 118.570 118.570 121.599 -3.029 RESID 17 (Y): HA 4.293 4.293 4.245 0.048 RESID 17 (Y): CA 61.614 61.614 61.032 0.581 RESID 17 (Y): CB 38.526 38.526 38.451 0.075 RESID 17 (Y): H 8.377 8.377 8.279 0.098 RESID 18 (S): N 115.078 115.078 117.854 -2.776 RESID 18 (S): H 8.494 8.494 8.550 -0.056 RESID 19 (R): N 121.567 121.567 122.000 -0.433 RESID 19 (R): HA 4.112 4.112 4.169 -0.057 RESID 19 (R): CA 59.757 59.757 58.603 1.154 RESID 19 (R): CB 30.477 30.477 29.861 0.615 RESID 19 (R): H 7.886 7.886 8.262 -0.376 RESID 20 (I): N 118.478 118.478 120.851 -2.373 RESID 20 (I): HA 3.723 3.723 3.552 0.171 RESID 20 (I): CA 65.645 65.645 64.073 1.572 RESID 20 (I): CB 32.114 32.114 37.882 -5.768 RESID 20 (I): H 8.341 8.341 8.110 0.231 RESID 21 (S): N 113.845 113.845 116.113 -2.268 RESID 21 (S): H 8.255 8.255 8.260 -0.005 RESID 22 (N): N 117.652 117.652 120.925 -3.273 RESID 22 (N): HA 4.434 4.434 4.466 -0.032 RESID 22 (N): CA 56.923 56.923 55.703 1.220 RESID 22 (N): CB 38.935 38.935 38.149 0.786 RESID 22 (N): H 7.857 7.857 8.018 -0.161 RESID 23 (L): N 118.126 118.126 120.251 -2.125 RESID 23 (L): HA 4.288 4.288 4.207 0.081 RESID 23 (L): CA 58.577 58.577 58.181 0.396 RESID 23 (L): CB 42.525 42.525 41.747 0.778 RESID 23 (L): H 7.610 7.610 7.576 0.034 RESID 24 (I): N 117.736 117.736 119.490 -1.754 RESID 24 (I): HA 3.773 3.773 3.825 -0.052 RESID 24 (I): CA 65.455 65.455 63.604 1.851 RESID 24 (I): CB 37.900 37.900 36.862 1.038 RESID 24 (I): H 8.258 8.258 7.388 0.870 RESID 25 (V): N 119.556 119.556 120.753 -1.197 RESID 25 (V): HA 3.402 3.402 3.561 -0.159 RESID 25 (V): CA 67.537 67.537 66.668 0.869 RESID 25 (V): CB 31.726 31.726 31.869 -0.143 RESID 25 (V): H 8.409 8.409 7.589 0.820 RESID 26 (L): N 117.511 117.511 120.233 -2.722 RESID 26 (L): HA 4.032 4.032 3.912 0.120 RESID 26 (L): CA 58.304 58.304 58.337 -0.033 RESID 26 (L): CB 41.644 41.644 41.737 -0.093 RESID 26 (L): H 8.220 8.220 8.415 -0.195 RESID 27 (H): N 117.057 117.057 118.179 -1.122 RESID 27 (H): HA 4.199 4.199 4.289 -0.090 RESID 27 (H): CA 59.308 59.308 59.096 0.212 RESID 27 (H): CB 28.652 28.652 29.995 -1.343 RESID 27 (H): H 7.864 7.864 7.956 -0.092 RESID 28 (L): N 117.549 117.549 121.239 -3.690 RESID 28 (L): HA 3.771 3.771 4.122 -0.351 RESID 28 (L): CA 57.922 57.922 57.481 0.441 RESID 28 (L): CB 41.733 41.733 41.656 0.077 RESID 28 (L): H 8.354 8.354 8.144 0.210 RESID 29 (R): N 118.201 118.201 118.117 0.084 RESID 29 (R): HA 4.055 4.055 3.894 0.161 RESID 29 (R): CA 59.387 59.387 59.391 -0.004 RESID 29 (R): CB 29.812 29.812 29.643 0.169 RESID 29 (R): H 8.385 8.385 8.510 -0.125 RESID 30 (K): N 120.113 120.113 119.906 0.207 RESID 30 (K): HA 4.075 4.075 4.102 -0.027 RESID 30 (K): CA 59.187 59.187 58.764 0.423 RESID 30 (K): CB 31.976 31.976 32.297 -0.321 RESID 30 (K): H 7.555 7.555 7.757 -0.202 RESID 31 (V): N 117.349 117.349 114.726 2.623 RESID 31 (V): HA 3.606 3.606 3.676 -0.070 RESID 31 (V): CA 65.902 65.902 65.922 -0.020 RESID 31 (V): CB 31.775 31.775 31.413 0.362 RESID 31 (V): H 7.879 7.879 7.374 0.505 RESID 32 (E): N 118.505 118.505 119.600 -1.095 RESID 32 (E): HA 4.010 4.010 4.047 -0.037 RESID 32 (E): CA 59.206 59.206 59.084 0.122 RESID 32 (E): CB 29.933 29.933 28.855 1.078 RESID 32 (E): H 7.877 7.877 8.762 -0.885 RESID 33 (E): N 116.178 116.178 119.317 -3.139 RESID 33 (E): HA 4.188 4.188 4.102 0.086 RESID 33 (E): CA 58.100 58.100 58.681 -0.581 RESID 33 (E): CB 30.425 30.425 29.567 0.858 RESID 33 (E): H 7.659 7.659 7.575 0.084 RESID 34 (E): N 116.782 116.782 118.300 -1.518 RESID 34 (E): HA 4.349 4.349 4.214 0.135 RESID 34 (E): CA 57.185 57.185 58.246 -1.061 RESID 34 (E): CB 30.522 30.522 30.238 0.284 RESID 34 (E): H 7.901 7.901 7.652 0.249 RESID 35 (E): N 117.786 117.786 116.963 0.823 RESID 35 (E): HA 4.354 4.354 4.437 -0.083 RESID 35 (E): CA 56.673 56.673 56.628 0.045 RESID 35 (E): CB 30.065 30.065 30.962 -0.897 RESID 35 (E): H 8.187 8.187 8.523 -0.336 RESID 36 (D): N 118.476 118.476 117.685 0.791 RESID 36 (D): HA 4.608 4.608 4.725 -0.117 RESID 36 (D): CA 55.003 55.003 54.876 0.127 RESID 36 (D): CB 40.870 40.870 42.443 -1.573 RESID 36 (D): H 8.263 8.263 7.843 0.420 RESID 37 (E): N 118.708 118.708 117.747 0.961 RESID 37 (E): HA 4.300 4.300 4.476 -0.176 RESID 37 (E): CA 56.778 56.778 55.932 0.846 RESID 37 (E): CB 30.122 30.122 30.411 -0.289 RESID 37 (E): H 8.053 8.053 7.903 0.150 RESID 38 (S): N 114.657 114.657 120.639 -5.982 RESID 38 (S): HA 4.325 4.325 4.201 0.124 RESID 38 (S): CA 59.287 59.287 59.846 -0.559 RESID 38 (S): CB 64.076 64.076 63.121 0.955 RESID 38 (S): H 8.153 8.153 8.413 -0.260 RESID 39 (A): N 121.405 121.405 122.747 -1.342 RESID 39 (A): HA 4.501 4.501 4.081 0.420 RESID 39 (A): CA 52.096 52.096 52.780 -0.684 RESID 39 (A): CB 21.333 21.333 18.381 2.952 RESID 39 (A): H 7.611 7.611 7.724 -0.113 RESID 41 (K): HA 4.122 4.122 4.534 -0.412 RESID 41 (K): CA 56.389 56.389 55.169 1.220 RESID 42 (R): N 123.585 123.585 121.962 1.623 RESID 42 (R): HA 4.370 4.370 4.213 0.157 RESID 42 (R): CA 61.196 61.196 58.780 2.416 RESID 42 (R): H 8.605 8.605 8.774 -0.169 RESID 43 (S): N 113.513 113.513 114.871 -1.358 RESID 43 (S): HA 4.003 4.003 4.327 -0.324 RESID 43 (S): CA 61.082 61.082 61.396 -0.314 RESID 43 (S): H 10.216 10.216 8.536 1.680 RESID 44 (E): N 122.552 122.552 122.571 -0.019 RESID 44 (E): HA 4.336 4.336 4.203 0.133 RESID 44 (E): CA 58.421 58.421 59.438 -1.018 RESID 44 (E): CB 30.159 30.159 29.298 0.861 RESID 44 (E): H 6.961 6.961 8.709 -1.748 RESID 45 (L): N 123.875 123.875 119.944 3.931 RESID 45 (L): HA 4.443 4.443 4.428 0.015 RESID 45 (L): CA 58.251 58.251 58.100 0.151 RESID 45 (L): CB 42.229 42.229 42.057 0.172 RESID 45 (L): H 8.456 8.456 7.635 0.821 RESID 46 (V): N 118.478 118.478 118.089 0.389 RESID 46 (V): HA 3.585 3.585 3.532 0.053 RESID 46 (V): CA 67.395 67.395 66.054 1.341 RESID 46 (V): H 8.341 8.341 7.428 0.913 RESID 47 (N): N 115.335 115.335 119.610 -4.275 RESID 47 (N): HA 4.463 4.463 4.437 0.026 RESID 47 (N): CA 56.459 56.459 56.510 -0.051 RESID 47 (N): CB 38.343 38.343 38.510 -0.167 RESID 47 (N): H 7.974 7.974 8.660 -0.686 RESID 48 (W): N 120.826 120.826 119.787 1.039 RESID 48 (W): HA 4.125 4.125 4.353 -0.228 RESID 48 (W): CA 62.008 62.008 59.521 2.487 RESID 48 (W): CB 27.510 27.510 28.157 -0.646 RESID 48 (W): H 8.547 8.547 8.426 0.121 RESID 49 (Y): N 120.317 120.317 122.544 -2.227 RESID 49 (Y): HA 4.595 4.595 3.160 1.435 RESID 49 (Y): CA 61.762 61.762 61.354 0.408 RESID 49 (Y): CB 38.794 38.794 37.898 0.896 RESID 49 (Y): H 8.230 8.230 6.812 1.418 RESID 50 (L): N 115.041 115.041 118.566 -3.525 RESID 50 (L): HA 3.719 3.719 3.622 0.097 RESID 50 (L): CA 57.315 57.315 57.768 -0.453 RESID 50 (L): H 8.093 8.093 8.495 -0.402 RESID 51 (K): N 115.061 115.061 117.595 -2.534 RESID 51 (K): HA 4.047 4.047 4.405 -0.358 RESID 51 (K): CA 58.137 58.137 58.243 -0.106 RESID 51 (K): CB 32.007 32.007 31.764 0.243 RESID 51 (K): H 7.506 7.506 7.781 -0.275 RESID 52 (E): N 120.591 120.591 117.247 3.344 RESID 52 (E): HA 3.848 3.848 4.287 -0.439 RESID 52 (E): CA 58.143 58.143 57.936 0.207 RESID 52 (E): CB 29.008 29.008 30.375 -1.367 RESID 52 (E): H 7.728 7.728 7.571 0.157 RESID 53 (I): N 110.048 110.048 113.108 -3.060 RESID 53 (I): HA 4.275 4.275 4.608 -0.333 RESID 53 (I): CA 60.409 60.409 61.895 -1.486 RESID 53 (I): CB 37.080 37.080 38.596 -1.516 RESID 53 (I): H 7.076 7.076 7.593 -0.517 RESID 54 (E): N 122.242 122.242 121.047 1.195 RESID 54 (E): HA 4.013 4.013 3.933 0.080 RESID 54 (E): CA 58.957 58.957 59.182 -0.225 RESID 54 (E): CB 29.393 29.393 28.891 0.502 RESID 54 (E): H 7.064 7.064 8.182 -1.118 RESID 55 (S): N 111.806 111.806 113.747 -1.941 RESID 55 (S): HA 4.267 4.267 4.302 -0.035 RESID 55 (S): CA 60.147 60.147 60.340 -0.193 RESID 55 (S): CB 63.137 63.137 63.389 -0.252 RESID 55 (S): H 8.244 8.244 8.148 0.096 RESID 56 (E): N 119.222 119.222 119.188 0.034 RESID 56 (E): HA 4.380 4.380 4.343 0.037 RESID 56 (E): CA 56.167 56.167 57.069 -0.902 RESID 56 (E): CB 30.240 30.240 30.347 -0.107 RESID 56 (E): H 8.294 8.294 7.823 0.471 RESID 57 (I): N 119.330 119.330 122.300 -2.970 RESID 57 (I): HA 4.111 4.111 3.991 0.120 RESID 57 (I): CA 61.263 61.263 60.242 1.021 RESID 57 (I): CB 38.655 38.655 35.235 3.420 RESID 57 (I): H 7.521 7.521 7.987 -0.466 RESID 58 (D): N 123.972 123.972 125.277 -1.305 RESID 58 (D): HA 4.823 4.823 4.683 0.140 RESID 58 (D): CA 54.359 54.359 54.598 -0.239 RESID 58 (D): CB 42.306 42.306 41.870 0.437 RESID 58 (D): H 8.595 8.595 8.101 0.494 RESID 59 (S): N 111.368 111.368 114.222 -2.854 RESID 59 (S): HA 4.776 4.776 4.679 0.097 RESID 59 (S): CA 57.195 57.195 57.330 -0.135 RESID 59 (S): CB 65.948 65.948 65.941 0.007 RESID 59 (S): H 7.551 7.551 7.638 -0.087 RESID 60 (E): N 122.920 122.920 125.633 -2.713 RESID 60 (E): HA 4.079 4.079 3.866 0.213 RESID 60 (E): CA 59.547 59.547 60.245 -0.697 RESID 60 (E): CB 29.547 29.547 29.493 0.054 RESID 60 (E): H 9.019 9.019 9.233 -0.214 RESID 61 (E): N 118.001 118.001 118.502 -0.501 RESID 61 (E): HA 4.022 4.022 4.001 0.021 RESID 61 (E): CA 59.950 59.950 59.908 0.042 RESID 61 (E): CB 29.410 29.410 28.789 0.621 RESID 61 (E): H 8.704 8.704 8.814 -0.110 RESID 62 (E): N 118.849 118.849 119.234 -0.385 RESID 62 (E): HA 4.289 4.289 4.042 0.247 RESID 62 (E): CA 58.636 58.636 59.109 -0.473 RESID 62 (E): CB 30.075 30.075 29.187 0.888 RESID 62 (E): H 7.863 7.863 7.605 0.258 RESID 63 (L): N 121.567 121.567 121.269 0.298 RESID 63 (L): HA 3.976 3.976 4.006 -0.030 RESID 63 (L): CA 59.050 59.050 57.950 1.100 RESID 63 (L): CB 41.601 41.601 41.790 -0.189 RESID 63 (L): H 7.886 7.886 7.496 0.390 RESID 64 (I): N 117.805 117.805 118.691 -0.886 RESID 64 (I): HA 3.701 3.701 3.489 0.212 RESID 64 (I): CA 64.525 64.525 65.892 -1.367 RESID 64 (I): CB 37.725 37.725 37.461 0.264 RESID 64 (I): H 8.076 8.076 8.442 -0.366 RESID 65 (N): N 117.976 117.976 118.442 -0.466 RESID 65 (N): HA 4.514 4.514 4.453 0.061 RESID 65 (N): CA 56.576 56.576 56.552 0.024 RESID 65 (N): CB 38.598 38.598 38.639 -0.041 RESID 65 (N): H 7.883 7.883 8.244 -0.361 RESID 66 (K): N 118.172 118.172 119.937 -1.765 RESID 66 (K): HA 4.105 4.105 4.056 0.049 RESID 66 (K): CA 58.605 58.605 59.247 -0.642 RESID 66 (K): CB 32.026 32.026 32.049 -0.023 RESID 66 (K): H 8.592 8.592 8.515 0.077 RESID 67 (K): N 120.585 120.585 118.902 1.683 RESID 67 (K): HA 3.931 3.931 4.075 -0.144 RESID 67 (K): CA 60.358 60.358 59.588 0.770 RESID 67 (K): CB 32.837 32.837 32.322 0.515 RESID 67 (K): H 8.651 8.651 8.511 0.140 RESID 68 (R): N 116.611 116.611 120.749 -4.138 RESID 68 (R): HA 4.178 4.178 4.092 0.086 RESID 68 (R): CA 59.334 59.334 59.406 -0.072 RESID 68 (R): H 8.059 8.059 7.793 0.266 RESID 69 (I): N 118.775 118.775 120.140 -1.365 RESID 69 (I): HA 3.744 3.744 3.878 -0.134 RESID 69 (I): CA 65.258 65.258 63.885 1.373 RESID 69 (I): CB 37.850 37.850 37.023 0.827 RESID 69 (I): H 7.921 7.921 8.375 -0.454 RESID 70 (I): N 118.478 118.478 121.090 -2.612 RESID 70 (I): HA 3.901 3.901 3.566 0.335 RESID 70 (I): CA 62.723 62.723 64.391 -1.668 RESID 70 (I): CB 37.267 37.267 37.823 -0.556 RESID 70 (I): H 8.341 8.341 8.609 -0.268 RESID 71 (E): N 120.865 120.865 120.482 0.383 RESID 71 (E): HA 3.875 3.875 3.995 -0.120 RESID 71 (E): CA 60.748 60.748 59.575 1.173 RESID 71 (E): CB 29.448 29.448 29.259 0.190 RESID 71 (E): H 8.360 8.360 8.230 0.130 RESID 72 (K): N 121.132 121.132 119.932 1.200 RESID 72 (K): HA 4.256 4.256 4.127 0.129 RESID 72 (K): CA 59.631 59.631 60.011 -0.380 RESID 72 (K): CB 32.296 32.296 32.501 -0.205 RESID 72 (K): H 8.057 8.057 8.136 -0.079 RESID 73 (V): N 121.358 121.358 120.567 0.791 RESID 73 (V): HA 3.735 3.735 3.810 -0.075 RESID 73 (V): CA 67.502 67.502 67.376 0.126 RESID 73 (V): H 8.594 8.594 8.457 0.137 RESID 74 (I): HA 3.493 3.493 3.639 -0.146 RESID 74 (I): CA 66.150 66.150 65.697 0.453 RESID 75 (H): N 121.155 121.155 120.188 0.967 RESID 75 (H): HA 4.434 4.434 4.480 -0.046 RESID 75 (H): CA 61.126 61.126 59.381 1.745 RESID 75 (H): CB 30.587 30.587 30.070 0.517 RESID 75 (H): H 8.372 8.372 8.600 -0.228 RESID 76 (R): N 120.709 120.709 118.937 1.772 RESID 76 (R): HA 4.141 4.141 4.325 -0.184 RESID 76 (R): CA 60.100 60.100 59.303 0.797 RESID 76 (R): CB 30.298 30.298 30.578 -0.280 RESID 76 (R): H 8.426 8.426 8.064 0.362 RESID 77 (L): N 120.335 120.335 120.807 -0.472 RESID 77 (L): HA 4.288 4.288 4.144 0.144 RESID 77 (L): CA 57.960 57.960 58.204 -0.244 RESID 77 (L): CB 43.583 43.583 42.376 1.207 RESID 77 (L): H 9.153 9.153 8.975 0.178 RESID 78 (T): N 112.289 112.289 108.293 3.996 RESID 78 (T): HA 4.476 4.476 4.163 0.313 RESID 78 (T): CA 64.323 64.323 63.481 0.842 RESID 78 (T): CB 69.796 69.796 68.742 1.054 RESID 78 (T): H 7.887 7.887 8.067 -0.180 RESID 79 (H): N 115.654 115.654 117.368 -1.714 RESID 79 (H): HA 4.399 4.399 4.614 -0.215 RESID 79 (H): CA 58.384 58.384 57.254 1.130 RESID 79 (H): CB 30.484 30.484 30.910 -0.426 RESID 79 (H): H 8.363 8.363 7.721 0.642 RESID 80 (Y): HA 4.725 4.725 4.254 0.471 RESID 80 (Y): CA 59.155 59.155 61.056 -1.901 RESID 80 (Y): CB 39.218 39.218 38.236 0.982 RESID 81 (D): N 115.629 115.629 116.742 -1.113 RESID 81 (D): HA 4.686 4.686 4.449 0.237 RESID 81 (D): CA 55.846 55.846 55.839 0.007 RESID 81 (D): CB 42.154 42.154 41.103 1.051 RESID 81 (D): H 8.233 8.233 8.213 0.020 RESID 82 (H): N 109.441 109.441 115.592 -6.151 RESID 82 (H): HA 4.507 4.507 4.262 0.245 RESID 82 (H): CA 56.966 56.966 57.173 -0.207 RESID 82 (H): CB 26.129 26.129 27.978 -1.849 RESID 82 (H): H 6.706 6.706 7.966 -1.260 RESID 83 (V): N 118.767 118.767 111.594 7.173 RESID 83 (V): HA 3.601 3.601 4.282 -0.681 RESID 83 (V): CA 64.878 64.878 61.560 3.318 RESID 83 (V): CB 33.854 33.854 32.191 1.663 RESID 83 (V): H 8.199 8.199 7.559 0.640 RESID 84 (L): N 114.413 114.413 119.961 -5.548 RESID 84 (L): HA 5.165 5.165 5.184 -0.019 RESID 84 (L): CA 51.953 51.953 52.856 -0.903 RESID 84 (L): CB 43.851 43.851 42.853 0.998 RESID 84 (L): H 6.977 6.977 7.181 -0.204 RESID 85 (I): N 117.795 117.795 122.244 -4.449 RESID 85 (I): HA 4.272 4.272 4.355 -0.083 RESID 85 (I): CA 59.708 59.708 61.029 -1.321 RESID 85 (I): H 9.010 9.010 9.176 -0.166 RESID 86 (E): N 121.674 121.674 124.972 -3.298 RESID 86 (E): HA 5.032 5.032 4.775 0.257 RESID 86 (E): CA 54.850 54.850 54.905 -0.055 RESID 86 (E): CB 30.931 30.931 31.099 -0.168 RESID 86 (E): H 8.236 8.236 8.273 -0.037 RESID 87 (L): N 124.890 124.890 123.058 1.832 RESID 87 (L): HA 4.701 4.701 4.189 0.512 RESID 87 (L): CA 54.367 54.367 57.337 -2.970 RESID 87 (L): CB 43.603 43.603 41.446 2.157 RESID 87 (L): H 9.036 9.036 8.625 0.411 RESID 88 (T): N 113.845 113.845 110.068 3.777 RESID 88 (T): HA 4.556 4.556 4.306 0.250 RESID 88 (T): CA 61.399 61.399 61.999 -0.600 RESID 88 (T): CB 70.355 70.355 69.627 0.728 RESID 88 (T): H 8.255 8.255 7.733 0.522 RESID 89 (Q): N 120.872 120.872 117.953 2.919 RESID 89 (Q): HA 4.250 4.250 4.340 -0.090 RESID 89 (Q): CA 56.846 56.846 56.803 0.043 RESID 89 (Q): CB 29.566 29.566 29.216 0.350 RESID 89 (Q): H 8.626 8.626 8.451 0.175 RESID 90 (A): N 122.823 122.823 122.073 0.750 RESID 90 (A): HA 4.242 4.242 4.244 -0.002 RESID 90 (A): CA 53.229 53.229 53.861 -0.632 RESID 90 (A): CB 19.646 19.646 18.441 1.205 RESID 90 (A): H 8.243 8.243 8.253 -0.010 RESID 91 (G): N 106.797 106.797 103.144 3.653 RESID 91 (G): CA 45.693 45.693 45.036 0.657 RESID 91 (G): H 8.197 8.197 7.975 0.222 RESID 92 (L): N 120.790 120.790 113.780 7.010 RESID 92 (L): HA 4.336 4.336 4.678 -0.342 RESID 92 (L): CA 55.589 55.589 54.619 0.970 RESID 92 (L): CB 42.484 42.484 43.038 -0.554 RESID 92 (L): H 7.938 7.938 7.434 0.504 RESID 93 (K): N 119.846 119.846 123.148 -3.302 RESID 93 (K): HA 4.332 4.332 4.567 -0.235 RESID 93 (K): CA 56.653 56.653 54.825 1.827 RESID 93 (K): CB 32.891 32.891 33.351 -0.460 RESID 93 (K): H 8.239 8.239 7.833 0.406 RESID 94 (G): N 109.005 109.005 112.207 -3.202 RESID 94 (G): CA 45.580 45.580 44.309 1.271 RESID 94 (G): H 8.286 8.286 8.524 -0.238 RESID 95 (S): HA 4.598 4.598 4.053 0.545 RESID 95 (S): CA 58.289 58.289 59.459 -1.170 RESID 95 (S): CB 64.031 64.031 62.617 1.414 RESID 96 (T): N 114.649 114.649 114.674 -0.025 RESID 96 (T): HA 4.439 4.439 3.975 0.464 RESID 96 (T): CA 61.975 61.975 65.055 -3.080 RESID 96 (T): CB 69.762 69.762 67.421 2.341 RESID 96 (T): H 8.249 8.249 8.697 -0.448 RESID 97 (E): N 122.313 122.313 123.530 -1.217 RESID 97 (E): HA 4.332 4.332 4.378 -0.046 RESID 97 (E): CA 57.028 57.028 56.175 0.853 RESID 97 (E): CB 30.313 30.313 30.422 -0.109 RESID 97 (E): H 8.405 8.405 8.385 0.020 RESID 98 (G): N 109.638 109.638 109.561 0.077 RESID 98 (G): CA 45.595 45.595 45.000 0.595 RESID 98 (G): H 8.444 8.444 7.893 0.551 RESID 99 (S): N 114.657 114.657 116.048 -1.391 RESID 99 (S): HA 4.495 4.495 4.368 0.127 RESID 99 (S): CA 58.572 58.572 59.032 -0.460 RESID 99 (S): CB 63.997 63.997 63.789 0.207 RESID 99 (S): H 8.153 8.153 7.856 0.297 RESID 100 (E): N 121.768 121.768 124.629 -2.861 RESID 100 (E): HA 4.364 4.364 4.169 0.195 RESID 100 (E): CA 57.011 57.011 58.239 -1.228 RESID 100 (E): CB 30.183 30.183 30.123 0.060 RESID 100 (E): H 8.560 8.560 8.889 -0.329 RESID 101 (S): N 115.160 115.160 111.635 3.525 RESID 101 (S): HA 4.483 4.483 4.154 0.329 RESID 101 (S): CA 58.472 58.472 59.006 -0.534 RESID 101 (S): CB 63.958 63.958 62.034 1.924 RESID 101 (S): H 8.191 8.191 8.550 -0.359 RESID 102 (Y): N 121.885 121.885 116.240 5.645 RESID 102 (Y): HA 4.582 4.582 4.603 -0.021 RESID 102 (Y): CA 58.226 58.226 58.312 -0.086 RESID 102 (Y): CB 38.891 38.891 38.227 0.664 RESID 102 (Y): H 8.167 8.167 7.809 0.358 RESID 103 (E): N 121.193 121.193 121.520 -0.327 RESID 103 (E): HA 4.212 4.212 4.116 0.096 RESID 103 (E): CA 56.638 56.638 57.719 -1.081 RESID 103 (E): CB 30.566 30.566 29.612 0.954 RESID 103 (E): H 8.208 8.208 7.731 0.477 RESID 104 (E): N 120.746 120.746 116.486 4.260 RESID 104 (E): HA 4.167 4.167 4.439 -0.272 RESID 104 (E): CA 57.330 57.330 55.657 1.673 RESID 104 (E): CB 30.352 30.352 31.437 -1.085 RESID 104 (E): H 8.203 8.203 7.838 0.365 RESID 105 (D): N 119.294 119.294 121.909 -2.615 RESID 105 (D): HA 5.111 5.111 4.802 0.309 RESID 105 (D): CA 51.730 51.730 53.197 -1.467 RESID 105 (D): CB 40.419 40.419 40.862 -0.443 RESID 105 (D): H 8.194 8.194 8.456 -0.262 RESID 106 (P): HA 4.464 4.464 4.030 0.434 RESID 106 (P): CA 62.868 62.868 64.478 -1.609 RESID 106 (P): CB 32.475 32.475 31.998 0.477 RESID 107 (Y): N 116.105 116.105 116.882 -0.777 RESID 107 (Y): HA 4.454 4.454 4.669 -0.215 RESID 107 (Y): CA 59.045 59.045 57.672 1.373 RESID 107 (Y): CB 39.683 39.683 41.178 -1.495 RESID 107 (Y): H 8.214 8.214 8.150 0.064 RESID 108 (L): N 121.358 121.358 125.069 -3.711 RESID 108 (L): HA 5.462 5.462 4.946 0.516 RESID 108 (L): CA 53.489 53.489 54.197 -0.709 RESID 108 (L): CB 45.876 45.876 45.021 0.855 RESID 108 (L): H 8.594 8.594 8.698 -0.104 RESID 109 (V): N 109.428 109.428 126.249 -16.821 RESID 109 (V): HA 4.733 4.733 4.696 0.037 RESID 109 (V): CA 58.605 58.605 60.284 -1.679 RESID 109 (V): CB 36.111 36.111 36.734 -0.623 RESID 109 (V): H 8.209 8.209 8.889 -0.680 RESID 110 (V): N 120.456 120.456 122.851 -2.395 RESID 110 (V): HA 4.152 4.152 4.539 -0.387 RESID 110 (V): CA 62.909 62.909 60.308 2.601 RESID 110 (V): CB 32.103 32.103 34.777 -2.674 RESID 110 (V): H 8.769 8.769 8.496 0.273 RESID 111 (N): N 125.763 125.763 127.025 -1.262 RESID 111 (N): HA 4.145 4.145 5.006 -0.861 RESID 111 (N): CA 51.289 51.289 51.174 0.115 RESID 111 (N): CB 39.264 39.264 39.316 -0.052 RESID 111 (N): H 8.891 8.891 8.781 0.110 RESID 112 (P): HA 4.461 4.461 4.442 0.019 RESID 112 (P): CA 64.380 64.380 64.503 -0.123 RESID 112 (P): CB 32.349 32.349 31.927 0.422 RESID 113 (N): N 113.817 113.817 117.633 -3.816 RESID 113 (N): HA 4.703 4.703 4.538 0.165 RESID 113 (N): CA 53.549 53.549 53.404 0.145 RESID 113 (N): CB 38.945 38.945 38.884 0.061 RESID 113 (N): H 8.099 8.099 8.021 0.078 RESID 114 (Y): N 120.291 120.291 117.182 3.109 RESID 114 (Y): HA 4.442 4.442 4.268 0.174 RESID 114 (Y): CA 59.070 59.070 59.600 -0.530 RESID 114 (Y): CB 39.129 39.129 38.405 0.724 RESID 114 (Y): H 7.816 7.816 7.921 -0.105 RESID 115 (L): N 124.140 124.140 116.959 7.181 RESID 115 (L): HA 4.214 4.214 4.733 -0.519 RESID 115 (L): CA 54.756 54.756 54.767 -0.011 RESID 115 (L): CB 42.517 42.517 40.924 1.593 RESID 115 (L): H 7.699 7.699 8.597 -0.898 RESID 116 (L): N 121.830 121.830 117.727 4.103 RESID 116 (L): HA 4.307 4.307 4.891 -0.584 RESID 116 (L): CA 55.142 55.142 54.348 0.794 RESID 116 (L): CB 42.574 42.574 43.372 -0.798 RESID 116 (L): H 7.831 7.831 7.778 0.053 RESID 117 (E): N 121.586 121.586 119.396 2.190 RESID 117 (E): HA 4.342 4.342 4.562 -0.220 RESID 117 (E): CA 56.310 56.310 56.543 -0.233 RESID 117 (E): CB 30.930 30.930 30.472 0.458 RESID 117 (E): H 8.182 8.182 8.628 -0.446 N HA C CA CB H RESID 7 (K): 1.836 0.104 ----- -0.860 1.263 -0.251 RESID 8 (A): 2.584 0.088 ----- -0.254 ----- 0.759 RESID 9 (S): 2.283 0.303 ----- -0.635 0.883 0.488 RESID 10 (L): 5.209 -0.043 ----- -0.170 1.384 -0.705 RESID 11 (R): ----- ----- ----- ----- 0.059 ----- RESID 12 (L): 4.458 -0.187 ----- -0.939 0.841 0.081 RESID 13 (G): 1.905 ----- ----- -1.847 ----- 0.196 RESID 15 (S): ----- 0.076 ----- -2.307 -0.699 ----- RESID 16 (E): 0.424 0.247 ----- -0.383 1.800 -0.823 RESID 17 (Y): -3.029 0.048 ----- 0.581 0.075 0.098 RESID 18 (S): -2.776 ----- ----- ----- ----- -0.056 RESID 19 (R): -0.433 -0.057 ----- 1.154 0.615 -0.376 RESID 20 (I): -2.373 0.171 ----- 1.572 -5.768 0.231 RESID 21 (S): -2.268 ----- ----- ----- ----- -0.005 RESID 22 (N): -3.273 -0.032 ----- 1.220 0.786 -0.161 RESID 23 (L): -2.125 0.081 ----- 0.396 0.778 0.034 RESID 24 (I): -1.754 -0.052 ----- 1.851 1.038 0.870 RESID 25 (V): -1.197 -0.159 ----- 0.869 -0.143 0.820 RESID 26 (L): -2.722 0.120 ----- -0.033 -0.093 -0.195 RESID 27 (H): -1.122 -0.090 ----- 0.212 -1.343 -0.092 RESID 28 (L): -3.690 -0.351 ----- 0.441 0.077 0.210 RESID 29 (R): 0.084 0.161 ----- -0.004 0.169 -0.125 RESID 30 (K): 0.207 -0.027 ----- 0.423 -0.321 -0.202 RESID 31 (V): 2.623 -0.070 ----- -0.020 0.362 0.505 RESID 32 (E): -1.095 -0.037 ----- 0.122 1.078 -0.885 RESID 33 (E): -3.139 0.086 ----- -0.581 0.858 0.084 RESID 34 (E): -1.518 0.135 ----- -1.061 0.284 0.249 RESID 35 (E): 0.823 -0.083 ----- 0.045 -0.897 -0.336 RESID 36 (D): 0.791 -0.117 ----- 0.127 -1.573 0.420 RESID 37 (E): 0.961 -0.176 ----- 0.846 -0.289 0.150 RESID 38 (S): -5.982 0.124 ----- -0.559 0.955 -0.260 RESID 39 (A): -1.342 0.420 ----- -0.684 2.952 -0.113 RESID 41 (K): ----- -0.412 ----- 1.220 ----- ----- RESID 42 (R): 1.623 0.157 ----- 2.416 ----- -0.169 RESID 43 (S): -1.358 -0.324 ----- -0.314 ----- 1.680 RESID 44 (E): -0.019 0.133 ----- -1.018 0.861 -1.748 RESID 45 (L): 3.931 0.015 ----- 0.151 0.172 0.821 RESID 46 (V): 0.389 0.053 ----- 1.341 ----- 0.913 RESID 47 (N): -4.275 0.026 ----- -0.051 -0.167 -0.686 RESID 48 (W): 1.039 -0.228 ----- 2.487 -0.646 0.121 RESID 49 (Y): -2.227 1.435 ----- 0.408 0.896 1.418 RESID 50 (L): -3.525 0.097 ----- -0.453 ----- -0.402 RESID 51 (K): -2.534 -0.358 ----- -0.106 0.243 -0.275 RESID 52 (E): 3.344 -0.439 ----- 0.207 -1.367 0.157 RESID 53 (I): -3.060 -0.333 ----- -1.486 -1.516 -0.517 RESID 54 (E): 1.195 0.080 ----- -0.225 0.502 -1.118 RESID 55 (S): -1.941 -0.035 ----- -0.193 -0.252 0.096 RESID 56 (E): 0.034 0.037 ----- -0.902 -0.107 0.471 RESID 57 (I): -2.970 0.120 ----- 1.021 3.420 -0.466 RESID 58 (D): -1.305 0.140 ----- -0.239 0.437 0.494 RESID 59 (S): -2.854 0.097 ----- -0.135 0.007 -0.087 RESID 60 (E): -2.713 0.213 ----- -0.697 0.054 -0.214 RESID 61 (E): -0.501 0.021 ----- 0.042 0.621 -0.110 RESID 62 (E): -0.385 0.247 ----- -0.473 0.888 0.258 RESID 63 (L): 0.298 -0.030 ----- 1.100 -0.189 0.390 RESID 64 (I): -0.886 0.212 ----- -1.367 0.264 -0.366 RESID 65 (N): -0.466 0.061 ----- 0.024 -0.041 -0.361 RESID 66 (K): -1.765 0.049 ----- -0.642 -0.023 0.077 RESID 67 (K): 1.683 -0.144 ----- 0.770 0.515 0.140 RESID 68 (R): -4.138 0.086 ----- -0.072 ----- 0.266 RESID 69 (I): -1.365 -0.134 ----- 1.373 0.827 -0.454 RESID 70 (I): -2.612 0.335 ----- -1.668 -0.556 -0.268 RESID 71 (E): 0.383 -0.120 ----- 1.173 0.190 0.130 RESID 72 (K): 1.200 0.129 ----- -0.380 -0.205 -0.079 RESID 73 (V): 0.791 -0.075 ----- 0.126 ----- 0.137 RESID 74 (I): ----- -0.146 ----- 0.453 ----- ----- RESID 75 (H): 0.967 -0.046 ----- 1.745 0.517 -0.228 RESID 76 (R): 1.772 -0.184 ----- 0.797 -0.280 0.362 RESID 77 (L): -0.472 0.144 ----- -0.244 1.207 0.178 RESID 78 (T): 3.996 0.313 ----- 0.842 1.054 -0.180 RESID 79 (H): -1.714 -0.215 ----- 1.130 -0.426 0.642 RESID 80 (Y): ----- 0.471 ----- -1.901 0.982 ----- RESID 81 (D): -1.113 0.237 ----- 0.007 1.051 0.020 RESID 82 (H): -6.151 0.245 ----- -0.207 -1.849 -1.260 RESID 83 (V): 7.173 -0.681 ----- 3.318 1.663 0.640 RESID 84 (L): -5.548 -0.019 ----- -0.903 0.998 -0.204 RESID 85 (I): -4.449 -0.083 ----- -1.321 ----- -0.166 RESID 86 (E): -3.298 0.257 ----- -0.055 -0.168 -0.037 RESID 87 (L): 1.832 0.512 ----- -2.970 2.157 0.411 RESID 88 (T): 3.777 0.250 ----- -0.600 0.728 0.522 RESID 89 (Q): 2.919 -0.090 ----- 0.043 0.350 0.175 RESID 90 (A): 0.750 -0.002 ----- -0.632 1.205 -0.010 RESID 91 (G): 3.653 ----- ----- 0.657 ----- 0.222 RESID 92 (L): 7.010 -0.342 ----- 0.970 -0.554 0.504 RESID 93 (K): -3.302 -0.235 ----- 1.827 -0.460 0.406 RESID 94 (G): -3.202 ----- ----- 1.271 ----- -0.238 RESID 95 (S): ----- 0.545 ----- -1.170 1.414 ----- RESID 96 (T): -0.025 0.464 ----- -3.080 2.341 -0.448 RESID 97 (E): -1.217 -0.046 ----- 0.853 -0.109 0.020 RESID 98 (G): 0.077 ----- ----- 0.595 ----- 0.551 RESID 99 (S): -1.391 0.127 ----- -0.460 0.207 0.297 RESID 100 (E): -2.861 0.195 ----- -1.228 0.060 -0.329 RESID 101 (S): 3.525 0.329 ----- -0.534 1.924 -0.359 RESID 102 (Y): 5.645 -0.021 ----- -0.086 0.664 0.358 RESID 103 (E): -0.327 0.096 ----- -1.081 0.954 0.477 RESID 104 (E): 4.260 -0.272 ----- 1.673 -1.085 0.365 RESID 105 (D): -2.615 0.309 ----- -1.467 -0.443 -0.262 RESID 106 (P): ----- 0.434 ----- -1.609 0.477 ----- RESID 107 (Y): -0.777 -0.215 ----- 1.373 -1.495 0.064 RESID 108 (L): -3.711 0.516 ----- -0.709 0.855 -0.104 RESID 109 (V): -16.821 0.037 ----- -1.679 -0.623 -0.680 RESID 110 (V): -2.395 -0.387 ----- 2.601 -2.674 0.273 RESID 111 (N): -1.262 -0.861 ----- 0.115 -0.052 0.110 RESID 112 (P): ----- 0.019 ----- -0.123 0.422 ----- RESID 113 (N): -3.816 0.165 ----- 0.145 0.061 0.078 RESID 114 (Y): 3.109 0.174 ----- -0.530 0.724 -0.105 RESID 115 (L): 7.181 -0.519 ----- -0.011 1.593 -0.898 RESID 116 (L): 4.103 -0.584 ----- 0.794 -0.798 0.053 RESID 117 (E): 2.190 -0.220 ----- -0.233 0.458 -0.446 DATA CS_STAT_INFO N RMS: 3.323 ppm Count: 101 Average Difference: 0.427 +/- 3.312 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 111 Average Difference: -0.039 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 107 Average Difference: -0.003 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 94 Average Difference: -0.245 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 101 Average Difference: -0.016 +/- 0.504 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.370 0.077 RESID 6 (P): CA 63.227 63.227 63.364 -0.137 RESID 6 (P): CB 32.087 32.087 32.233 -0.145 RESID 7 (K): N 120.550 120.550 120.086 0.464 RESID 7 (K): HA 4.270 4.270 4.214 0.056 RESID 7 (K): CA 56.677 56.677 56.066 0.611 RESID 7 (K): CB 33.058 33.058 32.694 0.364 RESID 7 (K): H 8.324 8.324 7.811 0.513 RESID 8 (A): N 123.879 123.879 130.517 -6.638 RESID 8 (A): HA 4.330 4.330 4.309 0.021 RESID 8 (A): CA 52.823 52.823 52.633 0.190 RESID 8 (A): H 8.237 8.237 8.508 -0.271 RESID 9 (S): N 113.817 113.817 111.928 1.889 RESID 9 (S): HA 4.419 4.419 4.146 0.273 RESID 9 (S): CA 58.492 58.492 58.544 -0.052 RESID 9 (S): CB 63.935 63.935 63.524 0.411 RESID 9 (S): H 8.099 8.099 8.199 -0.100 RESID 10 (L): N 123.133 123.133 123.844 -0.711 RESID 10 (L): HA 4.399 4.399 4.561 -0.162 RESID 10 (L): CA 55.195 55.195 56.318 -1.123 RESID 10 (L): CB 42.714 42.714 42.321 0.393 RESID 10 (L): H 8.114 8.114 8.395 -0.281 RESID 11 (R): CB 30.731 30.731 31.198 -0.467 RESID 12 (L): N 122.998 122.998 121.871 1.127 RESID 12 (L): HA 4.306 4.306 4.231 0.075 RESID 12 (L): CA 54.873 54.873 57.090 -2.217 RESID 12 (L): CB 43.704 43.704 41.840 1.864 RESID 12 (L): H 8.141 8.141 8.582 -0.441 RESID 13 (G): N 111.089 111.089 106.029 5.060 RESID 13 (G): CA 44.968 44.968 46.538 -1.570 RESID 13 (G): H 8.627 8.627 8.333 0.294 RESID 15 (S): HA 4.240 4.240 4.209 0.031 RESID 15 (S): CA 61.428 61.428 62.651 -1.223 RESID 15 (S): CB 62.737 62.737 63.042 -0.305 RESID 16 (E): N 122.404 122.404 121.457 0.947 RESID 16 (E): HA 4.340 4.340 4.186 0.154 RESID 16 (E): CA 58.981 58.981 59.511 -0.530 RESID 16 (E): CB 30.172 30.172 29.123 1.049 RESID 16 (E): H 8.115 8.115 9.104 -0.989 RESID 17 (Y): N 118.570 118.570 119.581 -1.011 RESID 17 (Y): HA 4.293 4.293 4.242 0.051 RESID 17 (Y): CA 61.614 61.614 61.439 0.175 RESID 17 (Y): CB 38.526 38.526 37.946 0.580 RESID 17 (Y): H 8.377 8.377 8.522 -0.145 RESID 18 (S): N 115.078 115.078 115.785 -0.707 RESID 18 (S): H 8.494 8.494 8.925 -0.431 RESID 19 (R): N 121.567 121.567 121.833 -0.266 RESID 19 (R): HA 4.112 4.112 4.167 -0.055 RESID 19 (R): CA 59.757 59.757 59.285 0.472 RESID 19 (R): CB 30.477 30.477 30.287 0.190 RESID 19 (R): H 7.886 7.886 7.881 0.005 RESID 20 (I): N 118.478 118.478 120.173 -1.695 RESID 20 (I): HA 3.723 3.723 3.520 0.203 RESID 20 (I): CA 65.645 65.645 63.984 1.661 RESID 20 (I): CB 32.114 32.114 38.117 -6.003 RESID 20 (I): H 8.341 8.341 8.018 0.323 RESID 21 (S): N 113.845 113.845 114.980 -1.135 RESID 21 (S): H 8.255 8.255 8.436 -0.181 RESID 22 (N): N 117.652 117.652 119.823 -2.171 RESID 22 (N): HA 4.434 4.434 4.570 -0.136 RESID 22 (N): CA 56.923 56.923 55.728 1.195 RESID 22 (N): CB 38.935 38.935 38.391 0.544 RESID 22 (N): H 7.857 7.857 8.370 -0.513 RESID 23 (L): N 118.126 118.126 120.166 -2.040 RESID 23 (L): HA 4.288 4.288 4.239 0.049 RESID 23 (L): CA 58.577 58.577 58.248 0.329 RESID 23 (L): CB 42.525 42.525 41.727 0.798 RESID 23 (L): H 7.610 7.610 7.316 0.294 RESID 24 (I): N 117.736 117.736 118.785 -1.049 RESID 24 (I): HA 3.773 3.773 3.746 0.027 RESID 24 (I): CA 65.455 65.455 63.776 1.679 RESID 24 (I): CB 37.900 37.900 36.727 1.173 RESID 24 (I): H 8.258 8.258 7.278 0.980 RESID 25 (V): N 119.556 119.556 119.795 -0.239 RESID 25 (V): HA 3.402 3.402 3.706 -0.304 RESID 25 (V): CA 67.537 67.537 66.387 1.150 RESID 25 (V): CB 31.726 31.726 30.827 0.899 RESID 25 (V): H 8.409 8.409 7.538 0.871 RESID 26 (L): N 117.511 117.511 119.970 -2.459 RESID 26 (L): HA 4.032 4.032 3.845 0.187 RESID 26 (L): CA 58.304 58.304 58.775 -0.471 RESID 26 (L): CB 41.644 41.644 41.536 0.108 RESID 26 (L): H 8.220 8.220 8.722 -0.502 RESID 27 (H): N 117.057 117.057 118.894 -1.837 RESID 27 (H): HA 4.199 4.199 4.213 -0.014 RESID 27 (H): CA 59.308 59.308 60.078 -0.770 RESID 27 (H): CB 28.652 28.652 30.594 -1.942 RESID 27 (H): H 7.864 7.864 8.253 -0.389 RESID 28 (L): N 117.549 117.549 119.961 -2.412 RESID 28 (L): HA 3.771 3.771 4.058 -0.287 RESID 28 (L): CA 57.922 57.922 57.824 0.098 RESID 28 (L): CB 41.733 41.733 41.191 0.541 RESID 28 (L): H 8.354 8.354 8.347 0.007 RESID 29 (R): N 118.201 118.201 119.567 -1.366 RESID 29 (R): HA 4.055 4.055 4.257 -0.202 RESID 29 (R): CA 59.387 59.387 59.868 -0.481 RESID 29 (R): CB 29.812 29.812 30.122 -0.310 RESID 29 (R): H 8.385 8.385 8.411 -0.026 RESID 30 (K): N 120.113 120.113 119.351 0.762 RESID 30 (K): HA 4.075 4.075 3.984 0.091 RESID 30 (K): CA 59.187 59.187 59.573 -0.386 RESID 30 (K): CB 31.976 31.976 32.312 -0.336 RESID 30 (K): H 7.555 7.555 8.003 -0.448 RESID 31 (V): N 117.349 117.349 120.244 -2.895 RESID 31 (V): HA 3.606 3.606 3.412 0.194 RESID 31 (V): CA 65.902 65.902 66.836 -0.934 RESID 31 (V): CB 31.775 31.775 31.688 0.087 RESID 31 (V): H 7.879 7.879 7.992 -0.113 RESID 32 (E): N 118.505 118.505 118.660 -0.155 RESID 32 (E): HA 4.010 4.010 4.129 -0.119 RESID 32 (E): CA 59.206 59.206 59.010 0.197 RESID 32 (E): CB 29.933 29.933 28.991 0.942 RESID 32 (E): H 7.877 7.877 8.641 -0.764 RESID 33 (E): N 116.178 116.178 118.917 -2.739 RESID 33 (E): HA 4.188 4.188 4.182 0.006 RESID 33 (E): CA 58.100 58.100 58.531 -0.431 RESID 33 (E): CB 30.425 30.425 29.821 0.604 RESID 33 (E): H 7.659 7.659 7.675 -0.016 RESID 34 (E): N 116.782 116.782 118.805 -2.023 RESID 34 (E): HA 4.349 4.349 4.286 0.063 RESID 34 (E): CA 57.185 57.185 58.191 -1.006 RESID 34 (E): CB 30.522 30.522 30.224 0.298 RESID 34 (E): H 7.901 7.901 7.822 0.079 RESID 35 (E): N 117.786 117.786 115.871 1.915 RESID 35 (E): HA 4.354 4.354 4.525 -0.171 RESID 35 (E): CA 56.673 56.673 55.852 0.821 RESID 35 (E): CB 30.065 30.065 31.546 -1.481 RESID 35 (E): H 8.187 8.187 8.130 0.057 RESID 36 (D): N 118.476 118.476 119.356 -0.880 RESID 36 (D): HA 4.608 4.608 4.279 0.329 RESID 36 (D): CA 55.003 55.003 57.640 -2.637 RESID 36 (D): CB 40.870 40.870 40.070 0.800 RESID 36 (D): H 8.263 8.263 8.665 -0.402 RESID 37 (E): N 118.708 118.708 121.994 -3.286 RESID 37 (E): HA 4.300 4.300 4.544 -0.244 RESID 37 (E): CA 56.778 56.778 56.199 0.579 RESID 37 (E): CB 30.122 30.122 30.040 0.082 RESID 37 (E): H 8.053 8.053 8.213 -0.160 RESID 38 (S): N 114.657 114.657 117.890 -3.233 RESID 38 (S): HA 4.325 4.325 4.540 -0.215 RESID 38 (S): CA 59.287 59.287 57.010 2.277 RESID 38 (S): CB 64.076 64.076 63.083 0.993 RESID 38 (S): H 8.153 8.153 8.642 -0.489 RESID 39 (A): N 121.405 121.405 122.771 -1.366 RESID 39 (A): HA 4.501 4.501 4.187 0.314 RESID 39 (A): CA 52.096 52.096 53.904 -1.808 RESID 39 (A): CB 21.333 21.333 18.505 2.828 RESID 39 (A): H 7.611 7.611 7.617 -0.006 RESID 41 (K): HA 4.122 4.122 3.982 0.140 RESID 41 (K): CA 56.389 56.389 56.677 -0.288 RESID 42 (R): N 123.585 123.585 124.558 -0.973 RESID 42 (R): HA 4.370 4.370 3.837 0.533 RESID 42 (R): CA 61.196 61.196 59.438 1.758 RESID 42 (R): H 8.605 8.605 8.756 -0.151 RESID 43 (S): N 113.513 113.513 115.499 -1.986 RESID 43 (S): HA 4.003 4.003 4.123 -0.120 RESID 43 (S): CA 61.082 61.082 61.203 -0.121 RESID 43 (S): H 10.216 10.216 8.584 1.632 RESID 44 (E): N 122.552 122.552 122.582 -0.030 RESID 44 (E): HA 4.336 4.336 4.261 0.075 RESID 44 (E): CA 58.421 58.421 58.772 -0.351 RESID 44 (E): CB 30.159 30.159 29.490 0.669 RESID 44 (E): H 6.961 6.961 8.163 -1.202 RESID 45 (L): N 123.875 123.875 121.061 2.814 RESID 45 (L): HA 4.443 4.443 3.896 0.547 RESID 45 (L): CA 58.251 58.251 58.165 0.086 RESID 45 (L): CB 42.229 42.229 42.050 0.179 RESID 45 (L): H 8.456 8.456 8.547 -0.091 RESID 46 (V): N 118.478 118.478 117.364 1.114 RESID 46 (V): HA 3.585 3.585 3.337 0.248 RESID 46 (V): CA 67.395 67.395 66.529 0.866 RESID 46 (V): H 8.341 8.341 8.242 0.099 RESID 47 (N): N 115.335 115.335 119.040 -3.705 RESID 47 (N): HA 4.463 4.463 4.411 0.052 RESID 47 (N): CA 56.459 56.459 56.315 0.144 RESID 47 (N): CB 38.343 38.343 38.274 0.069 RESID 47 (N): H 7.974 7.974 7.829 0.145 RESID 48 (W): N 120.826 120.826 119.476 1.350 RESID 48 (W): HA 4.125 4.125 4.334 -0.209 RESID 48 (W): CA 62.008 62.008 59.064 2.944 RESID 48 (W): CB 27.510 27.510 28.326 -0.816 RESID 48 (W): H 8.547 8.547 8.316 0.231 RESID 49 (Y): N 120.317 120.317 122.955 -2.638 RESID 49 (Y): HA 4.595 4.595 3.555 1.040 RESID 49 (Y): CA 61.762 61.762 61.542 0.220 RESID 49 (Y): CB 38.794 38.794 37.890 0.904 RESID 49 (Y): H 8.230 8.230 6.900 1.330 RESID 50 (L): N 115.041 115.041 118.556 -3.515 RESID 50 (L): HA 3.719 3.719 3.605 0.114 RESID 50 (L): CA 57.315 57.315 57.696 -0.381 RESID 50 (L): H 8.093 8.093 8.444 -0.351 RESID 51 (K): N 115.061 115.061 117.055 -1.994 RESID 51 (K): HA 4.047 4.047 4.383 -0.336 RESID 51 (K): CA 58.137 58.137 58.957 -0.820 RESID 51 (K): CB 32.007 32.007 31.922 0.085 RESID 51 (K): H 7.506 7.506 7.647 -0.141 RESID 52 (E): N 120.591 120.591 116.988 3.603 RESID 52 (E): HA 3.848 3.848 4.260 -0.412 RESID 52 (E): CA 58.143 58.143 58.319 -0.176 RESID 52 (E): CB 29.008 29.008 30.399 -1.391 RESID 52 (E): H 7.728 7.728 7.488 0.240 RESID 53 (I): N 110.048 110.048 112.660 -2.612 RESID 53 (I): HA 4.275 4.275 4.482 -0.207 RESID 53 (I): CA 60.409 60.409 61.375 -0.966 RESID 53 (I): CB 37.080 37.080 38.706 -1.625 RESID 53 (I): H 7.076 7.076 7.184 -0.108 RESID 54 (E): N 122.242 122.242 122.013 0.229 RESID 54 (E): HA 4.013 4.013 3.919 0.094 RESID 54 (E): CA 58.957 58.957 59.297 -0.340 RESID 54 (E): CB 29.393 29.393 29.311 0.082 RESID 54 (E): H 7.064 7.064 8.389 -1.325 RESID 55 (S): N 111.806 111.806 113.052 -1.246 RESID 55 (S): HA 4.267 4.267 4.376 -0.109 RESID 55 (S): CA 60.147 60.147 59.824 0.323 RESID 55 (S): CB 63.137 63.137 63.599 -0.462 RESID 55 (S): H 8.244 8.244 8.239 0.005 RESID 56 (E): N 119.222 119.222 121.111 -1.889 RESID 56 (E): HA 4.380 4.380 4.267 0.113 RESID 56 (E): CA 56.167 56.167 57.295 -1.128 RESID 56 (E): CB 30.240 30.240 30.148 0.092 RESID 56 (E): H 8.294 8.294 7.708 0.586 RESID 57 (I): N 119.330 119.330 121.219 -1.889 RESID 57 (I): HA 4.111 4.111 4.009 0.102 RESID 57 (I): CA 61.263 61.263 60.483 0.780 RESID 57 (I): CB 38.655 38.655 36.619 2.036 RESID 57 (I): H 7.521 7.521 7.796 -0.275 RESID 58 (D): N 123.972 123.972 127.762 -3.790 RESID 58 (D): HA 4.823 4.823 4.736 0.087 RESID 58 (D): CA 54.359 54.359 54.233 0.126 RESID 58 (D): CB 42.306 42.306 43.569 -1.263 RESID 58 (D): H 8.595 8.595 9.703 -1.108 RESID 59 (S): N 111.368 111.368 116.113 -4.745 RESID 59 (S): HA 4.776 4.776 4.735 0.041 RESID 59 (S): CA 57.195 57.195 57.185 0.010 RESID 59 (S): CB 65.948 65.948 65.433 0.515 RESID 59 (S): H 7.551 7.551 8.886 -1.335 RESID 60 (E): N 122.920 122.920 124.152 -1.232 RESID 60 (E): HA 4.079 4.079 4.067 0.012 RESID 60 (E): CA 59.547 59.547 60.246 -0.699 RESID 60 (E): CB 29.547 29.547 29.598 -0.051 RESID 60 (E): H 9.019 9.019 9.029 -0.010 RESID 61 (E): N 118.001 118.001 119.533 -1.532 RESID 61 (E): HA 4.022 4.022 3.983 0.039 RESID 61 (E): CA 59.950 59.950 60.194 -0.244 RESID 61 (E): CB 29.410 29.410 29.151 0.259 RESID 61 (E): H 8.704 8.704 8.783 -0.079 RESID 62 (E): N 118.849 118.849 119.250 -0.401 RESID 62 (E): HA 4.289 4.289 3.981 0.308 RESID 62 (E): CA 58.636 58.636 59.010 -0.373 RESID 62 (E): CB 30.075 30.075 29.189 0.887 RESID 62 (E): H 7.863 7.863 8.425 -0.562 RESID 63 (L): N 121.567 121.567 121.150 0.417 RESID 63 (L): HA 3.976 3.976 4.045 -0.069 RESID 63 (L): CA 59.050 59.050 57.831 1.218 RESID 63 (L): CB 41.601 41.601 41.827 -0.226 RESID 63 (L): H 7.886 7.886 7.386 0.500 RESID 64 (I): N 117.805 117.805 119.051 -1.246 RESID 64 (I): HA 3.701 3.701 3.471 0.230 RESID 64 (I): CA 64.525 64.525 65.890 -1.365 RESID 64 (I): CB 37.725 37.725 37.421 0.304 RESID 64 (I): H 8.076 8.076 8.547 -0.471 RESID 65 (N): N 117.976 117.976 118.552 -0.576 RESID 65 (N): HA 4.514 4.514 4.358 0.156 RESID 65 (N): CA 56.576 56.576 56.719 -0.143 RESID 65 (N): CB 38.598 38.598 38.480 0.118 RESID 65 (N): H 7.883 7.883 8.470 -0.587 RESID 66 (K): N 118.172 118.172 119.836 -1.664 RESID 66 (K): HA 4.105 4.105 4.027 0.078 RESID 66 (K): CA 58.605 58.605 59.060 -0.455 RESID 66 (K): CB 32.026 32.026 32.114 -0.088 RESID 66 (K): H 8.592 8.592 8.189 0.403 RESID 67 (K): N 120.585 120.585 118.878 1.707 RESID 67 (K): HA 3.931 3.931 4.033 -0.102 RESID 67 (K): CA 60.358 60.358 59.559 0.799 RESID 67 (K): CB 32.837 32.837 32.336 0.501 RESID 67 (K): H 8.651 8.651 8.335 0.316 RESID 68 (R): N 116.611 116.611 120.544 -3.933 RESID 68 (R): HA 4.178 4.178 4.054 0.124 RESID 68 (R): CA 59.334 59.334 59.341 -0.007 RESID 68 (R): H 8.059 8.059 8.195 -0.136 RESID 69 (I): N 118.775 118.775 120.020 -1.245 RESID 69 (I): HA 3.744 3.744 3.672 0.072 RESID 69 (I): CA 65.258 65.258 65.084 0.174 RESID 69 (I): CB 37.850 37.850 37.947 -0.097 RESID 69 (I): H 7.921 7.921 7.924 -0.003 RESID 70 (I): N 118.478 118.478 120.652 -2.174 RESID 70 (I): HA 3.901 3.901 3.472 0.429 RESID 70 (I): CA 62.723 62.723 64.547 -1.824 RESID 70 (I): CB 37.267 37.267 37.790 -0.523 RESID 70 (I): H 8.341 8.341 8.299 0.042 RESID 71 (E): N 120.865 120.865 119.123 1.742 RESID 71 (E): HA 3.875 3.875 4.008 -0.133 RESID 71 (E): CA 60.748 60.748 59.309 1.439 RESID 71 (E): CB 29.448 29.448 29.336 0.112 RESID 71 (E): H 8.360 8.360 7.967 0.393 RESID 72 (K): N 121.132 121.132 120.401 0.731 RESID 72 (K): HA 4.256 4.256 4.123 0.133 RESID 72 (K): CA 59.631 59.631 59.688 -0.057 RESID 72 (K): CB 32.296 32.296 32.342 -0.046 RESID 72 (K): H 8.057 8.057 7.636 0.421 RESID 73 (V): N 121.358 121.358 119.566 1.792 RESID 73 (V): HA 3.735 3.735 3.749 -0.014 RESID 73 (V): CA 67.502 67.502 66.805 0.698 RESID 73 (V): H 8.594 8.594 8.472 0.122 RESID 74 (I): HA 3.493 3.493 3.609 -0.116 RESID 74 (I): CA 66.150 66.150 65.529 0.621 RESID 75 (H): N 121.155 121.155 120.191 0.964 RESID 75 (H): HA 4.434 4.434 4.463 -0.029 RESID 75 (H): CA 61.126 61.126 59.339 1.787 RESID 75 (H): CB 30.587 30.587 30.093 0.494 RESID 75 (H): H 8.372 8.372 8.489 -0.117 RESID 76 (R): N 120.709 120.709 118.809 1.900 RESID 76 (R): HA 4.141 4.141 4.386 -0.245 RESID 76 (R): CA 60.100 60.100 59.394 0.706 RESID 76 (R): CB 30.298 30.298 30.553 -0.255 RESID 76 (R): H 8.426 8.426 8.102 0.324 RESID 77 (L): N 120.335 120.335 120.984 -0.649 RESID 77 (L): HA 4.288 4.288 4.480 -0.192 RESID 77 (L): CA 57.960 57.960 58.108 -0.148 RESID 77 (L): CB 43.583 43.583 42.100 1.483 RESID 77 (L): H 9.153 9.153 8.464 0.689 RESID 78 (T): N 112.289 112.289 108.166 4.123 RESID 78 (T): HA 4.476 4.476 4.224 0.252 RESID 78 (T): CA 64.323 64.323 63.772 0.551 RESID 78 (T): CB 69.796 69.796 68.950 0.846 RESID 78 (T): H 7.887 7.887 7.892 -0.005 RESID 79 (H): N 115.654 115.654 118.730 -3.076 RESID 79 (H): HA 4.399 4.399 4.444 -0.045 RESID 79 (H): CA 58.384 58.384 57.249 1.135 RESID 79 (H): CB 30.484 30.484 30.757 -0.273 RESID 79 (H): H 8.363 8.363 7.651 0.712 RESID 80 (Y): HA 4.725 4.725 4.265 0.460 RESID 80 (Y): CA 59.155 59.155 60.654 -1.499 RESID 80 (Y): CB 39.218 39.218 38.411 0.807 RESID 81 (D): N 115.629 115.629 116.513 -0.884 RESID 81 (D): HA 4.686 4.686 4.552 0.134 RESID 81 (D): CA 55.846 55.846 56.225 -0.379 RESID 81 (D): CB 42.154 42.154 41.976 0.178 RESID 81 (D): H 8.233 8.233 8.353 -0.120 RESID 82 (H): N 109.441 109.441 114.431 -4.990 RESID 82 (H): HA 4.507 4.507 4.178 0.329 RESID 82 (H): CA 56.966 56.966 56.788 0.178 RESID 82 (H): CB 26.129 26.129 28.447 -2.318 RESID 82 (H): H 6.706 6.706 8.118 -1.412 RESID 83 (V): N 118.767 118.767 118.256 0.511 RESID 83 (V): HA 3.601 3.601 4.182 -0.581 RESID 83 (V): CA 64.878 64.878 61.079 3.799 RESID 83 (V): CB 33.854 33.854 32.577 1.278 RESID 83 (V): H 8.199 8.199 7.651 0.548 RESID 84 (L): N 114.413 114.413 117.085 -2.672 RESID 84 (L): HA 5.165 5.165 5.172 -0.007 RESID 84 (L): CA 51.953 51.953 53.527 -1.574 RESID 84 (L): CB 43.851 43.851 43.495 0.356 RESID 84 (L): H 6.977 6.977 7.615 -0.638 RESID 85 (I): N 117.795 117.795 122.331 -4.536 RESID 85 (I): HA 4.272 4.272 4.473 -0.201 RESID 85 (I): CA 59.708 59.708 61.030 -1.322 RESID 85 (I): H 9.010 9.010 8.982 0.028 RESID 86 (E): N 121.674 121.674 124.428 -2.754 RESID 86 (E): HA 5.032 5.032 4.893 0.139 RESID 86 (E): CA 54.850 54.850 55.060 -0.210 RESID 86 (E): CB 30.931 30.931 31.713 -0.782 RESID 86 (E): H 8.236 8.236 8.266 -0.030 RESID 87 (L): N 124.890 124.890 121.276 3.614 RESID 87 (L): HA 4.701 4.701 4.447 0.254 RESID 87 (L): CA 54.367 54.367 56.076 -1.709 RESID 87 (L): CB 43.603 43.603 42.081 1.522 RESID 87 (L): H 9.036 9.036 8.864 0.172 RESID 88 (T): N 113.845 113.845 111.711 2.134 RESID 88 (T): HA 4.556 4.556 4.370 0.186 RESID 88 (T): CA 61.399 61.399 61.009 0.390 RESID 88 (T): CB 70.355 70.355 70.442 -0.087 RESID 88 (T): H 8.255 8.255 7.653 0.602 RESID 89 (Q): N 120.872 120.872 122.097 -1.225 RESID 89 (Q): HA 4.250 4.250 4.383 -0.133 RESID 89 (Q): CA 56.846 56.846 55.019 1.827 RESID 89 (Q): CB 29.566 29.566 27.610 1.956 RESID 89 (Q): H 8.626 8.626 8.528 0.098 RESID 90 (A): N 122.823 122.823 122.405 0.418 RESID 90 (A): HA 4.242 4.242 4.425 -0.183 RESID 90 (A): CA 53.229 53.229 51.217 2.012 RESID 90 (A): CB 19.646 19.646 17.451 2.195 RESID 90 (A): H 8.243 8.243 7.554 0.689 RESID 91 (G): N 106.797 106.797 113.446 -6.649 RESID 91 (G): CA 45.693 45.693 45.760 -0.067 RESID 91 (G): H 8.197 8.197 8.380 -0.183 RESID 92 (L): N 120.790 120.790 119.773 1.017 RESID 92 (L): HA 4.336 4.336 3.740 0.596 RESID 92 (L): CA 55.589 55.589 55.394 0.195 RESID 92 (L): CB 42.484 42.484 40.312 2.172 RESID 92 (L): H 7.938 7.938 8.058 -0.120 RESID 93 (K): N 119.846 119.846 118.339 1.507 RESID 93 (K): HA 4.332 4.332 4.454 -0.122 RESID 93 (K): CA 56.653 56.653 56.011 0.642 RESID 93 (K): CB 32.891 32.891 34.190 -1.298 RESID 93 (K): H 8.239 8.239 8.276 -0.037 RESID 94 (G): N 109.005 109.005 109.382 -0.377 RESID 94 (G): CA 45.580 45.580 45.429 0.151 RESID 94 (G): H 8.286 8.286 8.555 -0.269 RESID 95 (S): HA 4.598 4.598 4.563 0.035 RESID 95 (S): CA 58.289 58.289 57.638 0.651 RESID 95 (S): CB 64.031 64.031 64.536 -0.505 RESID 96 (T): N 114.649 114.649 115.171 -0.522 RESID 96 (T): HA 4.439 4.439 4.470 -0.031 RESID 96 (T): CA 61.975 61.975 61.786 0.189 RESID 96 (T): CB 69.762 69.762 70.584 -0.822 RESID 96 (T): H 8.249 8.249 7.736 0.513 RESID 97 (E): N 122.313 122.313 125.573 -3.260 RESID 97 (E): HA 4.332 4.332 4.683 -0.351 RESID 97 (E): CA 57.028 57.028 56.015 1.013 RESID 97 (E): CB 30.313 30.313 29.963 0.350 RESID 97 (E): H 8.405 8.405 8.555 -0.150 RESID 98 (G): N 109.638 109.638 109.882 -0.244 RESID 98 (G): CA 45.595 45.595 46.171 -0.576 RESID 98 (G): H 8.444 8.444 7.953 0.491 RESID 99 (S): N 114.657 114.657 116.634 -1.977 RESID 99 (S): HA 4.495 4.495 4.426 0.069 RESID 99 (S): CA 58.572 58.572 60.059 -1.486 RESID 99 (S): CB 63.997 63.997 63.696 0.301 RESID 99 (S): H 8.153 8.153 8.244 -0.091 RESID 100 (E): N 121.768 121.768 120.522 1.246 RESID 100 (E): HA 4.364 4.364 4.535 -0.171 RESID 100 (E): CA 57.011 57.011 56.679 0.332 RESID 100 (E): CB 30.183 30.183 30.570 -0.387 RESID 100 (E): H 8.560 8.560 8.458 0.102 RESID 101 (S): N 115.160 115.160 113.407 1.753 RESID 101 (S): HA 4.483 4.483 4.244 0.239 RESID 101 (S): CA 58.472 58.472 59.457 -0.985 RESID 101 (S): CB 63.958 63.958 62.206 1.752 RESID 101 (S): H 8.191 8.191 8.756 -0.565 RESID 102 (Y): N 121.885 121.885 115.976 5.909 RESID 102 (Y): HA 4.582 4.582 4.510 0.072 RESID 102 (Y): CA 58.226 58.226 57.918 0.308 RESID 102 (Y): CB 38.891 38.891 38.704 0.187 RESID 102 (Y): H 8.167 8.167 8.118 0.049 RESID 103 (E): N 121.193 121.193 120.370 0.823 RESID 103 (E): HA 4.212 4.212 4.259 -0.047 RESID 103 (E): CA 56.638 56.638 54.730 1.909 RESID 103 (E): CB 30.566 30.566 30.241 0.325 RESID 103 (E): H 8.208 8.208 7.213 0.995 RESID 104 (E): N 120.746 120.746 119.191 1.555 RESID 104 (E): HA 4.167 4.167 4.186 -0.019 RESID 104 (E): CA 57.330 57.330 56.288 1.042 RESID 104 (E): CB 30.352 30.352 29.747 0.605 RESID 104 (E): H 8.203 8.203 8.251 -0.048 RESID 105 (D): N 119.294 119.294 125.283 -5.989 RESID 105 (D): HA 5.111 5.111 4.816 0.295 RESID 105 (D): CA 51.730 51.730 51.980 -0.250 RESID 105 (D): CB 40.419 40.419 42.089 -1.670 RESID 105 (D): H 8.194 8.194 8.439 -0.245 RESID 106 (P): HA 4.464 4.464 4.456 0.008 RESID 106 (P): CA 62.868 62.868 62.565 0.304 RESID 106 (P): CB 32.475 32.475 33.022 -0.547 RESID 107 (Y): N 116.105 116.105 115.055 1.050 RESID 107 (Y): HA 4.454 4.454 4.577 -0.123 RESID 107 (Y): CA 59.045 59.045 57.157 1.888 RESID 107 (Y): CB 39.683 39.683 40.954 -1.271 RESID 107 (Y): H 8.214 8.214 8.065 0.149 RESID 108 (L): N 121.358 121.358 119.880 1.478 RESID 108 (L): HA 5.462 5.462 4.807 0.655 RESID 108 (L): CA 53.489 53.489 54.163 -0.673 RESID 108 (L): CB 45.876 45.876 43.365 2.511 RESID 108 (L): H 8.594 8.594 8.341 0.253 RESID 109 (V): N 109.428 109.428 120.597 -11.169 RESID 109 (V): HA 4.733 4.733 4.425 0.308 RESID 109 (V): CA 58.605 58.605 60.231 -1.626 RESID 109 (V): CB 36.111 36.111 35.078 1.033 RESID 109 (V): H 8.209 8.209 8.727 -0.518 RESID 110 (V): N 120.456 120.456 122.337 -1.881 RESID 110 (V): HA 4.152 4.152 4.232 -0.080 RESID 110 (V): CA 62.909 62.909 59.765 3.144 RESID 110 (V): CB 32.103 32.103 34.338 -2.235 RESID 110 (V): H 8.769 8.769 8.245 0.524 RESID 111 (N): N 125.763 125.763 127.023 -1.260 RESID 111 (N): HA 4.145 4.145 4.815 -0.670 RESID 111 (N): CA 51.289 51.289 51.914 -0.625 RESID 111 (N): CB 39.264 39.264 39.511 -0.247 RESID 111 (N): H 8.891 8.891 8.105 0.786 RESID 112 (P): HA 4.461 4.461 4.315 0.146 RESID 112 (P): CA 64.380 64.380 64.429 -0.049 RESID 112 (P): CB 32.349 32.349 32.084 0.265 RESID 113 (N): N 113.817 113.817 118.408 -4.591 RESID 113 (N): HA 4.703 4.703 4.779 -0.076 RESID 113 (N): CA 53.549 53.549 51.976 1.573 RESID 113 (N): CB 38.945 38.945 37.982 0.963 RESID 113 (N): H 8.099 8.099 8.370 -0.271 RESID 114 (Y): N 120.291 120.291 123.680 -3.389 RESID 114 (Y): HA 4.442 4.442 4.630 -0.188 RESID 114 (Y): CA 59.070 59.070 57.662 1.408 RESID 114 (Y): CB 39.129 39.129 39.069 0.060 RESID 114 (Y): H 7.816 7.816 7.741 0.075 RESID 115 (L): N 124.140 124.140 125.286 -1.146 RESID 115 (L): HA 4.214 4.214 4.737 -0.523 RESID 115 (L): CA 54.756 54.756 53.503 1.253 RESID 115 (L): CB 42.517 42.517 42.435 0.082 RESID 115 (L): H 7.699 7.699 8.262 -0.563 RESID 116 (L): N 121.830 121.830 119.512 2.318 RESID 116 (L): HA 4.307 4.307 4.385 -0.078 RESID 116 (L): CA 55.142 55.142 54.007 1.135 RESID 116 (L): CB 42.574 42.574 42.986 -0.412 RESID 116 (L): H 7.831 7.831 8.019 -0.188 RESID 117 (E): N 121.586 121.586 118.619 2.967 RESID 117 (E): HA 4.342 4.342 4.065 0.277 RESID 117 (E): CA 56.310 56.310 58.172 -1.862 RESID 117 (E): CB 30.930 30.930 29.875 1.055 RESID 117 (E): H 8.182 8.182 8.390 -0.208 N HA C CA CB H RESID 7 (K): 0.464 0.056 ----- 0.611 0.364 0.513 RESID 8 (A): -6.638 0.021 ----- 0.190 ----- -0.271 RESID 9 (S): 1.889 0.273 ----- -0.052 0.411 -0.100 RESID 10 (L): -0.711 -0.162 ----- -1.123 0.393 -0.281 RESID 11 (R): ----- ----- ----- ----- -0.467 ----- RESID 12 (L): 1.127 0.075 ----- -2.217 1.864 -0.441 RESID 13 (G): 5.060 ----- ----- -1.570 ----- 0.294 RESID 15 (S): ----- 0.031 ----- -1.223 -0.305 ----- RESID 16 (E): 0.947 0.154 ----- -0.530 1.049 -0.989 RESID 17 (Y): -1.011 0.051 ----- 0.175 0.580 -0.145 RESID 18 (S): -0.707 ----- ----- ----- ----- -0.431 RESID 19 (R): -0.266 -0.055 ----- 0.472 0.190 0.005 RESID 20 (I): -1.695 0.203 ----- 1.661 -6.003 0.323 RESID 21 (S): -1.135 ----- ----- ----- ----- -0.181 RESID 22 (N): -2.171 -0.136 ----- 1.195 0.544 -0.513 RESID 23 (L): -2.040 0.049 ----- 0.329 0.798 0.294 RESID 24 (I): -1.049 0.027 ----- 1.679 1.173 0.980 RESID 25 (V): -0.239 -0.304 ----- 1.150 0.899 0.871 RESID 26 (L): -2.459 0.187 ----- -0.471 0.108 -0.502 RESID 27 (H): -1.837 -0.014 ----- -0.770 -1.942 -0.389 RESID 28 (L): -2.412 -0.287 ----- 0.098 0.541 0.007 RESID 29 (R): -1.366 -0.202 ----- -0.481 -0.310 -0.026 RESID 30 (K): 0.762 0.091 ----- -0.386 -0.336 -0.448 RESID 31 (V): -2.895 0.194 ----- -0.934 0.087 -0.113 RESID 32 (E): -0.155 -0.119 ----- 0.197 0.942 -0.764 RESID 33 (E): -2.739 0.006 ----- -0.431 0.604 -0.016 RESID 34 (E): -2.023 0.063 ----- -1.006 0.298 0.079 RESID 35 (E): 1.915 -0.171 ----- 0.821 -1.481 0.057 RESID 36 (D): -0.880 0.329 ----- -2.637 0.800 -0.402 RESID 37 (E): -3.286 -0.244 ----- 0.579 0.082 -0.160 RESID 38 (S): -3.233 -0.215 ----- 2.277 0.993 -0.489 RESID 39 (A): -1.366 0.314 ----- -1.808 2.828 -0.006 RESID 41 (K): ----- 0.140 ----- -0.288 ----- ----- RESID 42 (R): -0.973 0.533 ----- 1.758 ----- -0.151 RESID 43 (S): -1.986 -0.120 ----- -0.121 ----- 1.632 RESID 44 (E): -0.030 0.075 ----- -0.351 0.669 -1.202 RESID 45 (L): 2.814 0.547 ----- 0.086 0.179 -0.091 RESID 46 (V): 1.114 0.248 ----- 0.866 ----- 0.099 RESID 47 (N): -3.705 0.052 ----- 0.144 0.069 0.145 RESID 48 (W): 1.350 -0.209 ----- 2.944 -0.816 0.231 RESID 49 (Y): -2.638 1.040 ----- 0.220 0.904 1.330 RESID 50 (L): -3.515 0.114 ----- -0.381 ----- -0.351 RESID 51 (K): -1.994 -0.336 ----- -0.820 0.085 -0.141 RESID 52 (E): 3.603 -0.412 ----- -0.176 -1.391 0.240 RESID 53 (I): -2.612 -0.207 ----- -0.966 -1.625 -0.108 RESID 54 (E): 0.229 0.094 ----- -0.340 0.082 -1.325 RESID 55 (S): -1.246 -0.109 ----- 0.323 -0.462 0.005 RESID 56 (E): -1.889 0.113 ----- -1.128 0.092 0.586 RESID 57 (I): -1.889 0.102 ----- 0.780 2.036 -0.275 RESID 58 (D): -3.790 0.087 ----- 0.126 -1.263 -1.108 RESID 59 (S): -4.745 0.041 ----- 0.010 0.515 -1.335 RESID 60 (E): -1.232 0.012 ----- -0.699 -0.051 -0.010 RESID 61 (E): -1.532 0.039 ----- -0.244 0.259 -0.079 RESID 62 (E): -0.401 0.308 ----- -0.373 0.887 -0.562 RESID 63 (L): 0.417 -0.069 ----- 1.218 -0.226 0.500 RESID 64 (I): -1.246 0.230 ----- -1.365 0.304 -0.471 RESID 65 (N): -0.576 0.156 ----- -0.143 0.118 -0.587 RESID 66 (K): -1.664 0.078 ----- -0.455 -0.088 0.403 RESID 67 (K): 1.707 -0.102 ----- 0.799 0.501 0.316 RESID 68 (R): -3.933 0.124 ----- -0.007 ----- -0.136 RESID 69 (I): -1.245 0.072 ----- 0.174 -0.097 -0.003 RESID 70 (I): -2.174 0.429 ----- -1.824 -0.523 0.042 RESID 71 (E): 1.742 -0.133 ----- 1.439 0.112 0.393 RESID 72 (K): 0.731 0.133 ----- -0.057 -0.046 0.421 RESID 73 (V): 1.792 -0.014 ----- 0.698 ----- 0.122 RESID 74 (I): ----- -0.116 ----- 0.621 ----- ----- RESID 75 (H): 0.964 -0.029 ----- 1.787 0.494 -0.117 RESID 76 (R): 1.900 -0.245 ----- 0.706 -0.255 0.324 RESID 77 (L): -0.649 -0.192 ----- -0.148 1.483 0.689 RESID 78 (T): 4.123 0.252 ----- 0.551 0.846 -0.005 RESID 79 (H): -3.076 -0.045 ----- 1.135 -0.273 0.712 RESID 80 (Y): ----- 0.460 ----- -1.499 0.807 ----- RESID 81 (D): -0.884 0.134 ----- -0.379 0.178 -0.120 RESID 82 (H): -4.990 0.329 ----- 0.178 -2.318 -1.412 RESID 83 (V): 0.511 -0.581 ----- 3.799 1.278 0.548 RESID 84 (L): -2.672 -0.007 ----- -1.574 0.356 -0.638 RESID 85 (I): -4.536 -0.201 ----- -1.322 ----- 0.028 RESID 86 (E): -2.754 0.139 ----- -0.210 -0.782 -0.030 RESID 87 (L): 3.614 0.254 ----- -1.709 1.522 0.172 RESID 88 (T): 2.134 0.186 ----- 0.390 -0.087 0.602 RESID 89 (Q): -1.225 -0.133 ----- 1.827 1.956 0.098 RESID 90 (A): 0.418 -0.183 ----- 2.012 2.195 0.689 RESID 91 (G): -6.649 ----- ----- -0.067 ----- -0.183 RESID 92 (L): 1.017 0.596 ----- 0.195 2.172 -0.120 RESID 93 (K): 1.507 -0.122 ----- 0.642 -1.298 -0.037 RESID 94 (G): -0.377 ----- ----- 0.151 ----- -0.269 RESID 95 (S): ----- 0.035 ----- 0.651 -0.505 ----- RESID 96 (T): -0.522 -0.031 ----- 0.189 -0.822 0.513 RESID 97 (E): -3.260 -0.351 ----- 1.013 0.350 -0.150 RESID 98 (G): -0.244 ----- ----- -0.576 ----- 0.491 RESID 99 (S): -1.977 0.069 ----- -1.486 0.301 -0.091 RESID 100 (E): 1.246 -0.171 ----- 0.332 -0.387 0.102 RESID 101 (S): 1.753 0.239 ----- -0.985 1.752 -0.565 RESID 102 (Y): 5.909 0.072 ----- 0.308 0.187 0.049 RESID 103 (E): 0.823 -0.047 ----- 1.909 0.325 0.995 RESID 104 (E): 1.555 -0.019 ----- 1.042 0.605 -0.048 RESID 105 (D): -5.989 0.295 ----- -0.250 -1.670 -0.245 RESID 106 (P): ----- 0.008 ----- 0.304 -0.547 ----- RESID 107 (Y): 1.050 -0.123 ----- 1.888 -1.271 0.149 RESID 108 (L): 1.478 0.655 ----- -0.673 2.511 0.253 RESID 109 (V): -11.169 0.308 ----- -1.626 1.033 -0.518 RESID 110 (V): -1.881 -0.080 ----- 3.144 -2.235 0.524 RESID 111 (N): -1.260 -0.670 ----- -0.625 -0.247 0.786 RESID 112 (P): ----- 0.146 ----- -0.049 0.265 ----- RESID 113 (N): -4.591 -0.076 ----- 1.573 0.963 -0.271 RESID 114 (Y): -3.389 -0.188 ----- 1.408 0.060 0.075 RESID 115 (L): -1.146 -0.523 ----- 1.253 0.082 -0.563 RESID 116 (L): 2.318 -0.078 ----- 1.135 -0.412 -0.188 RESID 117 (E): 2.967 0.277 ----- -1.862 1.055 -0.208 DATA CS_STAT_INFO N RMS: 2.725 ppm Count: 101 Average Difference: 0.868 +/- 2.596 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 111 Average Difference: -0.059 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 107 Average Difference: -0.118 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 94 Average Difference: -0.154 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 101 Average Difference: 0.027 +/- 0.522 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.345 0.102 RESID 6 (P): CA 63.227 63.227 64.081 -0.854 RESID 6 (P): CB 32.087 32.087 32.260 -0.173 RESID 7 (K): N 120.550 120.550 118.773 1.777 RESID 7 (K): HA 4.270 4.270 4.395 -0.125 RESID 7 (K): CA 56.677 56.677 55.592 1.085 RESID 7 (K): CB 33.058 33.058 32.316 0.742 RESID 7 (K): H 8.324 8.324 8.062 0.262 RESID 8 (A): N 123.879 123.879 120.007 3.872 RESID 8 (A): HA 4.330 4.330 4.687 -0.357 RESID 8 (A): CA 52.823 52.823 51.143 1.680 RESID 8 (A): H 8.237 8.237 7.382 0.855 RESID 9 (S): N 113.817 113.817 113.843 -0.026 RESID 9 (S): HA 4.419 4.419 4.546 -0.127 RESID 9 (S): CA 58.492 58.492 59.413 -0.921 RESID 9 (S): CB 63.935 63.935 63.846 0.089 RESID 9 (S): H 8.099 8.099 8.430 -0.331 RESID 10 (L): N 123.133 123.133 120.852 2.281 RESID 10 (L): HA 4.399 4.399 4.579 -0.180 RESID 10 (L): CA 55.195 55.195 55.193 0.002 RESID 10 (L): CB 42.714 42.714 42.832 -0.118 RESID 10 (L): H 8.114 8.114 7.676 0.438 RESID 11 (R): CB 30.731 30.731 29.287 1.444 RESID 12 (L): N 122.998 122.998 125.389 -2.391 RESID 12 (L): HA 4.306 4.306 4.673 -0.367 RESID 12 (L): CA 54.873 54.873 56.253 -1.380 RESID 12 (L): CB 43.704 43.704 44.891 -1.187 RESID 12 (L): H 8.141 8.141 8.120 0.021 RESID 13 (G): N 111.089 111.089 107.655 3.434 RESID 13 (G): CA 44.968 44.968 46.024 -1.056 RESID 13 (G): H 8.627 8.627 8.136 0.491 RESID 15 (S): HA 4.240 4.240 4.201 0.039 RESID 15 (S): CA 61.428 61.428 61.674 -0.246 RESID 15 (S): CB 62.737 62.737 63.808 -1.071 RESID 16 (E): N 122.404 122.404 120.887 1.517 RESID 16 (E): HA 4.340 4.340 4.130 0.210 RESID 16 (E): CA 58.981 58.981 58.905 0.076 RESID 16 (E): CB 30.172 30.172 28.352 1.820 RESID 16 (E): H 8.115 8.115 8.729 -0.614 RESID 17 (Y): N 118.570 118.570 121.199 -2.629 RESID 17 (Y): HA 4.293 4.293 4.230 0.063 RESID 17 (Y): CA 61.614 61.614 61.471 0.143 RESID 17 (Y): CB 38.526 38.526 38.623 -0.097 RESID 17 (Y): H 8.377 8.377 8.275 0.102 RESID 18 (S): N 115.078 115.078 114.901 0.177 RESID 18 (S): H 8.494 8.494 8.296 0.198 RESID 19 (R): N 121.567 121.567 122.740 -1.173 RESID 19 (R): HA 4.112 4.112 4.177 -0.065 RESID 19 (R): CA 59.757 59.757 59.158 0.599 RESID 19 (R): CB 30.477 30.477 30.256 0.221 RESID 19 (R): H 7.886 7.886 7.388 0.498 RESID 20 (I): N 118.478 118.478 120.148 -1.670 RESID 20 (I): HA 3.723 3.723 3.528 0.195 RESID 20 (I): CA 65.645 65.645 63.824 1.821 RESID 20 (I): CB 32.114 32.114 37.799 -5.685 RESID 20 (I): H 8.341 8.341 8.237 0.104 RESID 21 (S): N 113.845 113.845 116.372 -2.527 RESID 21 (S): H 8.255 8.255 8.355 -0.100 RESID 22 (N): N 117.652 117.652 120.629 -2.977 RESID 22 (N): HA 4.434 4.434 4.536 -0.102 RESID 22 (N): CA 56.923 56.923 56.425 0.498 RESID 22 (N): CB 38.935 38.935 38.458 0.477 RESID 22 (N): H 7.857 7.857 7.654 0.203 RESID 23 (L): N 118.126 118.126 121.568 -3.442 RESID 23 (L): HA 4.288 4.288 4.106 0.182 RESID 23 (L): CA 58.577 58.577 58.167 0.410 RESID 23 (L): CB 42.525 42.525 40.863 1.662 RESID 23 (L): H 7.610 7.610 7.272 0.338 RESID 24 (I): N 117.736 117.736 120.191 -2.455 RESID 24 (I): HA 3.773 3.773 3.717 0.056 RESID 24 (I): CA 65.455 65.455 64.190 1.265 RESID 24 (I): CB 37.900 37.900 36.770 1.130 RESID 24 (I): H 8.258 8.258 7.640 0.618 RESID 25 (V): N 119.556 119.556 120.858 -1.302 RESID 25 (V): HA 3.402 3.402 3.606 -0.204 RESID 25 (V): CA 67.537 67.537 66.620 0.917 RESID 25 (V): CB 31.726 31.726 31.798 -0.072 RESID 25 (V): H 8.409 8.409 7.767 0.642 RESID 26 (L): N 117.511 117.511 119.935 -2.424 RESID 26 (L): HA 4.032 4.032 3.885 0.147 RESID 26 (L): CA 58.304 58.304 58.424 -0.120 RESID 26 (L): CB 41.644 41.644 41.690 -0.046 RESID 26 (L): H 8.220 8.220 8.464 -0.244 RESID 27 (H): N 117.057 117.057 118.906 -1.849 RESID 27 (H): HA 4.199 4.199 4.242 -0.043 RESID 27 (H): CA 59.308 59.308 59.800 -0.492 RESID 27 (H): CB 28.652 28.652 30.899 -2.247 RESID 27 (H): H 7.864 7.864 7.950 -0.086 RESID 28 (L): N 117.549 117.549 120.249 -2.700 RESID 28 (L): HA 3.771 3.771 4.020 -0.249 RESID 28 (L): CA 57.922 57.922 58.138 -0.216 RESID 28 (L): CB 41.733 41.733 41.490 0.243 RESID 28 (L): H 8.354 8.354 8.296 0.058 RESID 29 (R): N 118.201 118.201 118.064 0.137 RESID 29 (R): HA 4.055 4.055 3.942 0.113 RESID 29 (R): CA 59.387 59.387 59.208 0.179 RESID 29 (R): CB 29.812 29.812 29.608 0.204 RESID 29 (R): H 8.385 8.385 8.364 0.021 RESID 30 (K): N 120.113 120.113 120.070 0.043 RESID 30 (K): HA 4.075 4.075 4.094 -0.019 RESID 30 (K): CA 59.187 59.187 58.710 0.477 RESID 30 (K): CB 31.976 31.976 32.217 -0.241 RESID 30 (K): H 7.555 7.555 7.733 -0.178 RESID 31 (V): N 117.349 117.349 116.317 1.032 RESID 31 (V): HA 3.606 3.606 3.599 0.007 RESID 31 (V): CA 65.902 65.902 66.352 -0.450 RESID 31 (V): CB 31.775 31.775 31.123 0.652 RESID 31 (V): H 7.879 7.879 7.993 -0.114 RESID 32 (E): N 118.505 118.505 119.109 -0.604 RESID 32 (E): HA 4.010 4.010 4.015 -0.005 RESID 32 (E): CA 59.206 59.206 59.480 -0.274 RESID 32 (E): CB 29.933 29.933 28.874 1.059 RESID 32 (E): H 7.877 7.877 8.387 -0.510 RESID 33 (E): N 116.178 116.178 119.543 -3.365 RESID 33 (E): HA 4.188 4.188 4.184 0.004 RESID 33 (E): CA 58.100 58.100 58.224 -0.124 RESID 33 (E): CB 30.425 30.425 29.945 0.480 RESID 33 (E): H 7.659 7.659 7.447 0.212 RESID 34 (E): N 116.782 116.782 120.116 -3.334 RESID 34 (E): HA 4.349 4.349 4.188 0.161 RESID 34 (E): CA 57.185 57.185 58.739 -1.554 RESID 34 (E): CB 30.522 30.522 30.062 0.460 RESID 34 (E): H 7.901 7.901 8.351 -0.450 RESID 35 (E): N 117.786 117.786 116.847 0.939 RESID 35 (E): HA 4.354 4.354 4.323 0.031 RESID 35 (E): CA 56.673 56.673 56.284 0.389 RESID 35 (E): CB 30.065 30.065 30.192 -0.127 RESID 35 (E): H 8.187 8.187 7.696 0.491 RESID 36 (D): N 118.476 118.476 117.926 0.550 RESID 36 (D): HA 4.608 4.608 4.418 0.190 RESID 36 (D): CA 55.003 55.003 55.844 -0.841 RESID 36 (D): CB 40.870 40.870 39.225 1.645 RESID 36 (D): H 8.263 8.263 8.159 0.104 RESID 37 (E): N 118.708 118.708 119.629 -0.921 RESID 37 (E): HA 4.300 4.300 4.590 -0.290 RESID 37 (E): CA 56.778 56.778 55.026 1.752 RESID 37 (E): CB 30.122 30.122 30.637 -0.515 RESID 37 (E): H 8.053 8.053 7.805 0.248 RESID 38 (S): N 114.657 114.657 118.015 -3.358 RESID 38 (S): HA 4.325 4.325 4.303 0.022 RESID 38 (S): CA 59.287 59.287 59.894 -0.607 RESID 38 (S): CB 64.076 64.076 63.975 0.101 RESID 38 (S): H 8.153 8.153 8.472 -0.319 RESID 39 (A): N 121.405 121.405 123.657 -2.252 RESID 39 (A): HA 4.501 4.501 4.833 -0.332 RESID 39 (A): CA 52.096 52.096 51.243 0.853 RESID 39 (A): CB 21.333 21.333 19.863 1.470 RESID 39 (A): H 7.611 7.611 7.507 0.104 RESID 41 (K): HA 4.122 4.122 4.653 -0.531 RESID 41 (K): CA 56.389 56.389 55.308 1.081 RESID 42 (R): N 123.585 123.585 126.120 -2.535 RESID 42 (R): HA 4.370 4.370 4.014 0.356 RESID 42 (R): CA 61.196 61.196 59.366 1.830 RESID 42 (R): H 8.605 8.605 8.945 -0.340 RESID 43 (S): N 113.513 113.513 115.114 -1.601 RESID 43 (S): HA 4.003 4.003 4.261 -0.258 RESID 43 (S): CA 61.082 61.082 60.705 0.377 RESID 43 (S): H 10.216 10.216 8.435 1.781 RESID 44 (E): N 122.552 122.552 123.488 -0.936 RESID 44 (E): HA 4.336 4.336 4.186 0.150 RESID 44 (E): CA 58.421 58.421 58.935 -0.514 RESID 44 (E): CB 30.159 30.159 29.386 0.773 RESID 44 (E): H 6.961 6.961 7.462 -0.501 RESID 45 (L): N 123.875 123.875 119.529 4.346 RESID 45 (L): HA 4.443 4.443 3.971 0.472 RESID 45 (L): CA 58.251 58.251 57.942 0.309 RESID 45 (L): CB 42.229 42.229 41.847 0.382 RESID 45 (L): H 8.456 8.456 7.376 1.080 RESID 46 (V): N 118.478 118.478 117.429 1.049 RESID 46 (V): HA 3.585 3.585 3.443 0.142 RESID 46 (V): CA 67.395 67.395 65.657 1.738 RESID 46 (V): H 8.341 8.341 7.403 0.938 RESID 47 (N): N 115.335 115.335 119.517 -4.182 RESID 47 (N): HA 4.463 4.463 4.350 0.113 RESID 47 (N): CA 56.459 56.459 57.005 -0.546 RESID 47 (N): CB 38.343 38.343 38.376 -0.033 RESID 47 (N): H 7.974 7.974 7.912 0.062 RESID 48 (W): N 120.826 120.826 119.762 1.064 RESID 48 (W): HA 4.125 4.125 4.350 -0.225 RESID 48 (W): CA 62.008 62.008 59.282 2.726 RESID 48 (W): CB 27.510 27.510 28.265 -0.755 RESID 48 (W): H 8.547 8.547 8.183 0.364 RESID 49 (Y): N 120.317 120.317 122.939 -2.622 RESID 49 (Y): HA 4.595 4.595 3.248 1.347 RESID 49 (Y): CA 61.762 61.762 60.959 0.804 RESID 49 (Y): CB 38.794 38.794 37.627 1.167 RESID 49 (Y): H 8.230 8.230 6.644 1.586 RESID 50 (L): N 115.041 115.041 118.260 -3.219 RESID 50 (L): HA 3.719 3.719 3.578 0.141 RESID 50 (L): CA 57.315 57.315 57.556 -0.241 RESID 50 (L): H 8.093 8.093 7.944 0.149 RESID 51 (K): N 115.061 115.061 118.808 -3.747 RESID 51 (K): HA 4.047 4.047 3.934 0.113 RESID 51 (K): CA 58.137 58.137 59.093 -0.956 RESID 51 (K): CB 32.007 32.007 31.675 0.332 RESID 51 (K): H 7.506 7.506 7.633 -0.127 RESID 52 (E): N 120.591 120.591 116.476 4.115 RESID 52 (E): HA 3.848 3.848 4.235 -0.387 RESID 52 (E): CA 58.143 58.143 58.250 -0.107 RESID 52 (E): CB 29.008 29.008 30.040 -1.032 RESID 52 (E): H 7.728 7.728 7.912 -0.184 RESID 53 (I): N 110.048 110.048 111.943 -1.895 RESID 53 (I): HA 4.275 4.275 4.478 -0.203 RESID 53 (I): CA 60.409 60.409 61.348 -0.939 RESID 53 (I): CB 37.080 37.080 39.252 -2.172 RESID 53 (I): H 7.076 7.076 7.340 -0.264 RESID 54 (E): N 122.242 122.242 120.980 1.262 RESID 54 (E): HA 4.013 4.013 3.908 0.105 RESID 54 (E): CA 58.957 58.957 58.859 0.098 RESID 54 (E): CB 29.393 29.393 29.536 -0.143 RESID 54 (E): H 7.064 7.064 8.016 -0.952 RESID 55 (S): N 111.806 111.806 112.327 -0.521 RESID 55 (S): HA 4.267 4.267 4.334 -0.067 RESID 55 (S): CA 60.147 60.147 60.315 -0.168 RESID 55 (S): CB 63.137 63.137 63.271 -0.134 RESID 55 (S): H 8.244 8.244 8.188 0.056 RESID 56 (E): N 119.222 119.222 119.917 -0.695 RESID 56 (E): HA 4.380 4.380 4.368 0.012 RESID 56 (E): CA 56.167 56.167 56.486 -0.319 RESID 56 (E): CB 30.240 30.240 30.409 -0.169 RESID 56 (E): H 8.294 8.294 7.810 0.484 RESID 57 (I): N 119.330 119.330 122.708 -3.378 RESID 57 (I): HA 4.111 4.111 3.890 0.221 RESID 57 (I): CA 61.263 61.263 61.213 0.050 RESID 57 (I): CB 38.655 38.655 36.108 2.547 RESID 57 (I): H 7.521 7.521 7.701 -0.180 RESID 58 (D): N 123.972 123.972 126.262 -2.290 RESID 58 (D): HA 4.823 4.823 4.611 0.212 RESID 58 (D): CA 54.359 54.359 54.008 0.351 RESID 58 (D): CB 42.306 42.306 42.395 -0.089 RESID 58 (D): H 8.595 8.595 8.538 0.057 RESID 59 (S): N 111.368 111.368 115.448 -4.080 RESID 59 (S): HA 4.776 4.776 4.675 0.101 RESID 59 (S): CA 57.195 57.195 57.586 -0.391 RESID 59 (S): CB 65.948 65.948 65.487 0.460 RESID 59 (S): H 7.551 7.551 7.897 -0.346 RESID 60 (E): N 122.920 122.920 125.987 -3.067 RESID 60 (E): HA 4.079 4.079 4.003 0.076 RESID 60 (E): CA 59.547 59.547 59.428 0.119 RESID 60 (E): CB 29.547 29.547 29.419 0.128 RESID 60 (E): H 9.019 9.019 9.065 -0.046 RESID 61 (E): N 118.001 118.001 118.385 -0.384 RESID 61 (E): HA 4.022 4.022 3.975 0.047 RESID 61 (E): CA 59.950 59.950 59.511 0.439 RESID 61 (E): CB 29.410 29.410 29.125 0.285 RESID 61 (E): H 8.704 8.704 8.887 -0.183 RESID 62 (E): N 118.849 118.849 119.133 -0.284 RESID 62 (E): HA 4.289 4.289 4.077 0.212 RESID 62 (E): CA 58.636 58.636 59.051 -0.415 RESID 62 (E): CB 30.075 30.075 29.626 0.449 RESID 62 (E): H 7.863 7.863 7.723 0.140 RESID 63 (L): N 121.567 121.567 121.655 -0.088 RESID 63 (L): HA 3.976 3.976 3.979 -0.003 RESID 63 (L): CA 59.050 59.050 57.900 1.150 RESID 63 (L): CB 41.601 41.601 41.848 -0.247 RESID 63 (L): H 7.886 7.886 7.408 0.478 RESID 64 (I): N 117.805 117.805 118.179 -0.374 RESID 64 (I): HA 3.701 3.701 3.497 0.204 RESID 64 (I): CA 64.525 64.525 65.691 -1.165 RESID 64 (I): CB 37.725 37.725 37.344 0.380 RESID 64 (I): H 8.076 8.076 8.795 -0.719 RESID 65 (N): N 117.976 117.976 118.809 -0.833 RESID 65 (N): HA 4.514 4.514 4.399 0.115 RESID 65 (N): CA 56.576 56.576 56.612 -0.036 RESID 65 (N): CB 38.598 38.598 38.450 0.148 RESID 65 (N): H 7.883 7.883 7.810 0.073 RESID 66 (K): N 118.172 118.172 119.526 -1.354 RESID 66 (K): HA 4.105 4.105 3.960 0.145 RESID 66 (K): CA 58.605 58.605 59.410 -0.805 RESID 66 (K): CB 32.026 32.026 32.019 0.007 RESID 66 (K): H 8.592 8.592 8.375 0.217 RESID 67 (K): N 120.585 120.585 119.500 1.085 RESID 67 (K): HA 3.931 3.931 3.984 -0.053 RESID 67 (K): CA 60.358 60.358 59.447 0.911 RESID 67 (K): CB 32.837 32.837 32.340 0.497 RESID 67 (K): H 8.651 8.651 8.211 0.440 RESID 68 (R): N 116.611 116.611 119.801 -3.190 RESID 68 (R): HA 4.178 4.178 4.066 0.112 RESID 68 (R): CA 59.334 59.334 59.318 0.016 RESID 68 (R): H 8.059 8.059 7.983 0.076 RESID 69 (I): N 118.775 118.775 119.786 -1.011 RESID 69 (I): HA 3.744 3.744 3.823 -0.079 RESID 69 (I): CA 65.258 65.258 63.403 1.855 RESID 69 (I): CB 37.850 37.850 37.043 0.807 RESID 69 (I): H 7.921 7.921 8.304 -0.383 RESID 70 (I): N 118.478 118.478 121.160 -2.682 RESID 70 (I): HA 3.901 3.901 3.550 0.351 RESID 70 (I): CA 62.723 62.723 64.426 -1.703 RESID 70 (I): CB 37.267 37.267 37.877 -0.610 RESID 70 (I): H 8.341 8.341 8.342 -0.001 RESID 71 (E): N 120.865 120.865 120.263 0.602 RESID 71 (E): HA 3.875 3.875 3.809 0.066 RESID 71 (E): CA 60.748 60.748 60.097 0.651 RESID 71 (E): CB 29.448 29.448 29.434 0.014 RESID 71 (E): H 8.360 8.360 8.360 -0.000 RESID 72 (K): N 121.132 121.132 119.894 1.238 RESID 72 (K): HA 4.256 4.256 4.085 0.171 RESID 72 (K): CA 59.631 59.631 59.651 -0.020 RESID 72 (K): CB 32.296 32.296 32.284 0.012 RESID 72 (K): H 8.057 8.057 7.703 0.354 RESID 73 (V): N 121.358 121.358 119.804 1.554 RESID 73 (V): HA 3.735 3.735 3.665 0.070 RESID 73 (V): CA 67.502 67.502 66.527 0.975 RESID 73 (V): H 8.594 8.594 8.177 0.417 RESID 74 (I): HA 3.493 3.493 3.617 -0.124 RESID 74 (I): CA 66.150 66.150 65.765 0.385 RESID 75 (H): N 121.155 121.155 120.341 0.814 RESID 75 (H): HA 4.434 4.434 4.499 -0.065 RESID 75 (H): CA 61.126 61.126 59.550 1.576 RESID 75 (H): CB 30.587 30.587 29.978 0.609 RESID 75 (H): H 8.372 8.372 8.346 0.026 RESID 76 (R): N 120.709 120.709 119.625 1.084 RESID 76 (R): HA 4.141 4.141 4.350 -0.209 RESID 76 (R): CA 60.100 60.100 59.584 0.515 RESID 76 (R): CB 30.298 30.298 30.198 0.100 RESID 76 (R): H 8.426 8.426 8.091 0.335 RESID 77 (L): N 120.335 120.335 120.251 0.084 RESID 77 (L): HA 4.288 4.288 4.264 0.024 RESID 77 (L): CA 57.960 57.960 58.196 -0.236 RESID 77 (L): CB 43.583 43.583 42.164 1.419 RESID 77 (L): H 9.153 9.153 8.614 0.539 RESID 78 (T): N 112.289 112.289 107.602 4.687 RESID 78 (T): HA 4.476 4.476 4.039 0.437 RESID 78 (T): CA 64.323 64.323 64.007 0.316 RESID 78 (T): CB 69.796 69.796 69.040 0.756 RESID 78 (T): H 7.887 7.887 7.981 -0.094 RESID 79 (H): N 115.654 115.654 118.598 -2.944 RESID 79 (H): HA 4.399 4.399 4.717 -0.318 RESID 79 (H): CA 58.384 58.384 57.933 0.451 RESID 79 (H): CB 30.484 30.484 30.980 -0.496 RESID 79 (H): H 8.363 8.363 7.546 0.817 RESID 80 (Y): HA 4.725 4.725 4.163 0.562 RESID 80 (Y): CA 59.155 59.155 61.413 -2.259 RESID 80 (Y): CB 39.218 39.218 38.047 1.171 RESID 81 (D): N 115.629 115.629 116.544 -0.915 RESID 81 (D): HA 4.686 4.686 4.495 0.191 RESID 81 (D): CA 55.846 55.846 55.934 -0.088 RESID 81 (D): CB 42.154 42.154 41.169 0.985 RESID 81 (D): H 8.233 8.233 8.058 0.175 RESID 82 (H): N 109.441 109.441 115.736 -6.295 RESID 82 (H): HA 4.507 4.507 4.333 0.174 RESID 82 (H): CA 56.966 56.966 56.752 0.214 RESID 82 (H): CB 26.129 26.129 28.568 -2.439 RESID 82 (H): H 6.706 6.706 7.701 -0.995 RESID 83 (V): N 118.767 118.767 111.278 7.489 RESID 83 (V): HA 3.601 3.601 4.159 -0.558 RESID 83 (V): CA 64.878 64.878 61.777 3.101 RESID 83 (V): CB 33.854 33.854 31.123 2.731 RESID 83 (V): H 8.199 8.199 7.574 0.625 RESID 84 (L): N 114.413 114.413 123.456 -9.043 RESID 84 (L): HA 5.165 5.165 4.750 0.415 RESID 84 (L): CA 51.953 51.953 54.451 -2.498 RESID 84 (L): CB 43.851 43.851 42.643 1.208 RESID 84 (L): H 6.977 6.977 7.387 -0.410 RESID 85 (I): N 117.795 117.795 127.337 -9.542 RESID 85 (I): HA 4.272 4.272 4.294 -0.022 RESID 85 (I): CA 59.708 59.708 61.261 -1.553 RESID 85 (I): H 9.010 9.010 9.213 -0.203 RESID 86 (E): N 121.674 121.674 125.029 -3.355 RESID 86 (E): HA 5.032 5.032 4.796 0.236 RESID 86 (E): CA 54.850 54.850 54.950 -0.100 RESID 86 (E): CB 30.931 30.931 32.726 -1.795 RESID 86 (E): H 8.236 8.236 8.268 -0.032 RESID 87 (L): N 124.890 124.890 122.983 1.907 RESID 87 (L): HA 4.701 4.701 4.234 0.467 RESID 87 (L): CA 54.367 54.367 56.779 -2.413 RESID 87 (L): CB 43.603 43.603 42.397 1.206 RESID 87 (L): H 9.036 9.036 8.856 0.180 RESID 88 (T): N 113.845 113.845 109.849 3.996 RESID 88 (T): HA 4.556 4.556 4.433 0.123 RESID 88 (T): CA 61.399 61.399 60.410 0.989 RESID 88 (T): CB 70.355 70.355 70.103 0.252 RESID 88 (T): H 8.255 8.255 7.659 0.596 RESID 89 (Q): N 120.872 120.872 125.081 -4.209 RESID 89 (Q): HA 4.250 4.250 4.152 0.098 RESID 89 (Q): CA 56.846 56.846 57.628 -0.782 RESID 89 (Q): CB 29.566 29.566 28.487 1.079 RESID 89 (Q): H 8.626 8.626 8.721 -0.095 RESID 90 (A): N 122.823 122.823 121.865 0.958 RESID 90 (A): HA 4.242 4.242 4.175 0.067 RESID 90 (A): CA 53.229 53.229 53.057 0.172 RESID 90 (A): CB 19.646 19.646 18.444 1.202 RESID 90 (A): H 8.243 8.243 7.276 0.967 RESID 91 (G): N 106.797 106.797 111.610 -4.813 RESID 91 (G): CA 45.693 45.693 45.657 0.036 RESID 91 (G): H 8.197 8.197 8.179 0.018 RESID 92 (L): N 120.790 120.790 118.283 2.507 RESID 92 (L): HA 4.336 4.336 4.442 -0.106 RESID 92 (L): CA 55.589 55.589 56.192 -0.603 RESID 92 (L): CB 42.484 42.484 41.467 1.017 RESID 92 (L): H 7.938 7.938 7.452 0.486 RESID 93 (K): N 119.846 119.846 118.871 0.975 RESID 93 (K): HA 4.332 4.332 4.341 -0.009 RESID 93 (K): CA 56.653 56.653 56.098 0.555 RESID 93 (K): CB 32.891 32.891 33.321 -0.430 RESID 93 (K): H 8.239 8.239 7.992 0.247 RESID 94 (G): N 109.005 109.005 109.121 -0.116 RESID 94 (G): CA 45.580 45.580 45.166 0.414 RESID 94 (G): H 8.286 8.286 8.477 -0.191 RESID 95 (S): HA 4.598 4.598 4.636 -0.038 RESID 95 (S): CA 58.289 58.289 57.698 0.591 RESID 95 (S): CB 64.031 64.031 64.650 -0.619 RESID 96 (T): N 114.649 114.649 119.545 -4.896 RESID 96 (T): HA 4.439 4.439 4.325 0.114 RESID 96 (T): CA 61.975 61.975 62.856 -0.881 RESID 96 (T): CB 69.762 69.762 69.329 0.433 RESID 96 (T): H 8.249 8.249 8.416 -0.167 RESID 97 (E): N 122.313 122.313 120.718 1.595 RESID 97 (E): HA 4.332 4.332 3.986 0.346 RESID 97 (E): CA 57.028 57.028 57.004 0.024 RESID 97 (E): CB 30.313 30.313 28.446 1.867 RESID 97 (E): H 8.405 8.405 8.636 -0.231 RESID 98 (G): N 109.638 109.638 111.214 -1.576 RESID 98 (G): CA 45.595 45.595 45.172 0.423 RESID 98 (G): H 8.444 8.444 8.192 0.252 RESID 99 (S): N 114.657 114.657 116.536 -1.879 RESID 99 (S): HA 4.495 4.495 4.345 0.150 RESID 99 (S): CA 58.572 58.572 60.574 -2.002 RESID 99 (S): CB 63.997 63.997 63.379 0.618 RESID 99 (S): H 8.153 8.153 8.752 -0.599 RESID 100 (E): N 121.768 121.768 119.180 2.588 RESID 100 (E): HA 4.364 4.364 4.537 -0.173 RESID 100 (E): CA 57.011 57.011 56.060 0.951 RESID 100 (E): CB 30.183 30.183 30.231 -0.048 RESID 100 (E): H 8.560 8.560 8.009 0.551 RESID 101 (S): N 115.160 115.160 113.340 1.820 RESID 101 (S): HA 4.483 4.483 4.064 0.419 RESID 101 (S): CA 58.472 58.472 59.139 -0.666 RESID 101 (S): CB 63.958 63.958 62.482 1.476 RESID 101 (S): H 8.191 8.191 8.811 -0.620 RESID 102 (Y): N 121.885 121.885 114.577 7.308 RESID 102 (Y): HA 4.582 4.582 4.625 -0.043 RESID 102 (Y): CA 58.226 58.226 57.728 0.498 RESID 102 (Y): CB 38.891 38.891 38.679 0.212 RESID 102 (Y): H 8.167 8.167 8.102 0.065 RESID 103 (E): N 121.193 121.193 120.982 0.211 RESID 103 (E): HA 4.212 4.212 4.167 0.045 RESID 103 (E): CA 56.638 56.638 55.773 0.865 RESID 103 (E): CB 30.566 30.566 29.982 0.584 RESID 103 (E): H 8.208 8.208 7.331 0.877 RESID 104 (E): N 120.746 120.746 120.313 0.433 RESID 104 (E): HA 4.167 4.167 4.334 -0.167 RESID 104 (E): CA 57.330 57.330 55.588 1.742 RESID 104 (E): CB 30.352 30.352 30.024 0.328 RESID 104 (E): H 8.203 8.203 8.371 -0.168 RESID 105 (D): N 119.294 119.294 119.735 -0.441 RESID 105 (D): HA 5.111 5.111 4.763 0.348 RESID 105 (D): CA 51.730 51.730 50.956 0.774 RESID 105 (D): CB 40.419 40.419 41.391 -0.972 RESID 105 (D): H 8.194 8.194 8.240 -0.046 RESID 106 (P): HA 4.464 4.464 4.412 0.052 RESID 106 (P): CA 62.868 62.868 61.955 0.913 RESID 106 (P): CB 32.475 32.475 33.281 -0.806 RESID 107 (Y): N 116.105 116.105 113.900 2.205 RESID 107 (Y): HA 4.454 4.454 4.765 -0.311 RESID 107 (Y): CA 59.045 59.045 56.920 2.125 RESID 107 (Y): CB 39.683 39.683 41.060 -1.377 RESID 107 (Y): H 8.214 8.214 7.775 0.439 RESID 108 (L): N 121.358 121.358 120.341 1.017 RESID 108 (L): HA 5.462 5.462 4.990 0.472 RESID 108 (L): CA 53.489 53.489 53.815 -0.326 RESID 108 (L): CB 45.876 45.876 42.710 3.166 RESID 108 (L): H 8.594 8.594 8.489 0.105 RESID 109 (V): N 109.428 109.428 124.898 -15.470 RESID 109 (V): HA 4.733 4.733 4.861 -0.128 RESID 109 (V): CA 58.605 58.605 59.423 -0.818 RESID 109 (V): CB 36.111 36.111 35.741 0.370 RESID 109 (V): H 8.209 8.209 8.879 -0.670 RESID 110 (V): N 120.456 120.456 126.333 -5.877 RESID 110 (V): HA 4.152 4.152 4.635 -0.483 RESID 110 (V): CA 62.909 62.909 59.274 3.635 RESID 110 (V): CB 32.103 32.103 35.129 -3.026 RESID 110 (V): H 8.769 8.769 8.287 0.482 RESID 111 (N): N 125.763 125.763 124.637 1.126 RESID 111 (N): HA 4.145 4.145 4.784 -0.639 RESID 111 (N): CA 51.289 51.289 51.703 -0.414 RESID 111 (N): CB 39.264 39.264 37.584 1.680 RESID 111 (N): H 8.891 8.891 8.183 0.708 RESID 112 (P): HA 4.461 4.461 4.454 0.007 RESID 112 (P): CA 64.380 64.380 64.250 0.130 RESID 112 (P): CB 32.349 32.349 31.512 0.838 RESID 113 (N): N 113.817 113.817 116.800 -2.983 RESID 113 (N): HA 4.703 4.703 4.887 -0.184 RESID 113 (N): CA 53.549 53.549 51.764 1.785 RESID 113 (N): CB 38.945 38.945 41.255 -2.310 RESID 113 (N): H 8.099 8.099 7.595 0.504 RESID 114 (Y): N 120.291 120.291 116.820 3.471 RESID 114 (Y): HA 4.442 4.442 4.637 -0.195 RESID 114 (Y): CA 59.070 59.070 57.698 1.372 RESID 114 (Y): CB 39.129 39.129 40.246 -1.117 RESID 114 (Y): H 7.816 7.816 8.088 -0.272 RESID 115 (L): N 124.140 124.140 122.101 2.039 RESID 115 (L): HA 4.214 4.214 4.947 -0.733 RESID 115 (L): CA 54.756 54.756 53.660 1.096 RESID 115 (L): CB 42.517 42.517 43.924 -1.407 RESID 115 (L): H 7.699 7.699 8.109 -0.410 RESID 116 (L): N 121.830 121.830 118.959 2.871 RESID 116 (L): HA 4.307 4.307 4.608 -0.301 RESID 116 (L): CA 55.142 55.142 53.975 1.167 RESID 116 (L): CB 42.574 42.574 43.657 -1.083 RESID 116 (L): H 7.831 7.831 8.055 -0.224 RESID 117 (E): N 121.586 121.586 119.697 1.889 RESID 117 (E): HA 4.342 4.342 4.166 0.176 RESID 117 (E): CA 56.310 56.310 57.772 -1.462 RESID 117 (E): CB 30.930 30.930 30.134 0.796 RESID 117 (E): H 8.182 8.182 8.723 -0.541 N HA C CA CB H RESID 7 (K): 1.777 -0.125 ----- 1.085 0.742 0.262 RESID 8 (A): 3.872 -0.357 ----- 1.680 ----- 0.855 RESID 9 (S): -0.026 -0.127 ----- -0.921 0.089 -0.331 RESID 10 (L): 2.281 -0.180 ----- 0.002 -0.118 0.438 RESID 11 (R): ----- ----- ----- ----- 1.444 ----- RESID 12 (L): -2.391 -0.367 ----- -1.380 -1.187 0.021 RESID 13 (G): 3.434 ----- ----- -1.056 ----- 0.491 RESID 15 (S): ----- 0.039 ----- -0.246 -1.071 ----- RESID 16 (E): 1.517 0.210 ----- 0.076 1.820 -0.614 RESID 17 (Y): -2.629 0.063 ----- 0.143 -0.097 0.102 RESID 18 (S): 0.177 ----- ----- ----- ----- 0.198 RESID 19 (R): -1.173 -0.065 ----- 0.599 0.221 0.498 RESID 20 (I): -1.670 0.195 ----- 1.821 -5.685 0.104 RESID 21 (S): -2.527 ----- ----- ----- ----- -0.100 RESID 22 (N): -2.977 -0.102 ----- 0.498 0.477 0.203 RESID 23 (L): -3.442 0.182 ----- 0.410 1.662 0.338 RESID 24 (I): -2.455 0.056 ----- 1.265 1.130 0.618 RESID 25 (V): -1.302 -0.204 ----- 0.917 -0.072 0.642 RESID 26 (L): -2.424 0.147 ----- -0.120 -0.046 -0.244 RESID 27 (H): -1.849 -0.043 ----- -0.492 -2.247 -0.086 RESID 28 (L): -2.700 -0.249 ----- -0.216 0.243 0.058 RESID 29 (R): 0.137 0.113 ----- 0.179 0.204 0.021 RESID 30 (K): 0.043 -0.019 ----- 0.477 -0.241 -0.178 RESID 31 (V): 1.032 0.007 ----- -0.450 0.652 -0.114 RESID 32 (E): -0.604 -0.005 ----- -0.274 1.059 -0.510 RESID 33 (E): -3.365 0.004 ----- -0.124 0.480 0.212 RESID 34 (E): -3.334 0.161 ----- -1.554 0.460 -0.450 RESID 35 (E): 0.939 0.031 ----- 0.389 -0.127 0.491 RESID 36 (D): 0.550 0.190 ----- -0.841 1.645 0.104 RESID 37 (E): -0.921 -0.290 ----- 1.752 -0.515 0.248 RESID 38 (S): -3.358 0.022 ----- -0.607 0.101 -0.319 RESID 39 (A): -2.252 -0.332 ----- 0.853 1.470 0.104 RESID 41 (K): ----- -0.531 ----- 1.081 ----- ----- RESID 42 (R): -2.535 0.356 ----- 1.830 ----- -0.340 RESID 43 (S): -1.601 -0.258 ----- 0.377 ----- 1.781 RESID 44 (E): -0.936 0.150 ----- -0.514 0.773 -0.501 RESID 45 (L): 4.346 0.472 ----- 0.309 0.382 1.080 RESID 46 (V): 1.049 0.142 ----- 1.738 ----- 0.938 RESID 47 (N): -4.182 0.113 ----- -0.546 -0.033 0.062 RESID 48 (W): 1.064 -0.225 ----- 2.726 -0.755 0.364 RESID 49 (Y): -2.622 1.347 ----- 0.804 1.167 1.586 RESID 50 (L): -3.219 0.141 ----- -0.241 ----- 0.149 RESID 51 (K): -3.747 0.113 ----- -0.956 0.332 -0.127 RESID 52 (E): 4.115 -0.387 ----- -0.107 -1.032 -0.184 RESID 53 (I): -1.895 -0.203 ----- -0.939 -2.172 -0.264 RESID 54 (E): 1.262 0.105 ----- 0.098 -0.143 -0.952 RESID 55 (S): -0.521 -0.067 ----- -0.168 -0.134 0.056 RESID 56 (E): -0.695 0.012 ----- -0.319 -0.169 0.484 RESID 57 (I): -3.378 0.221 ----- 0.050 2.547 -0.180 RESID 58 (D): -2.290 0.212 ----- 0.351 -0.089 0.057 RESID 59 (S): -4.080 0.101 ----- -0.391 0.460 -0.346 RESID 60 (E): -3.067 0.076 ----- 0.119 0.128 -0.046 RESID 61 (E): -0.384 0.047 ----- 0.439 0.285 -0.183 RESID 62 (E): -0.284 0.212 ----- -0.415 0.449 0.140 RESID 63 (L): -0.088 -0.003 ----- 1.150 -0.247 0.478 RESID 64 (I): -0.374 0.204 ----- -1.165 0.380 -0.719 RESID 65 (N): -0.833 0.115 ----- -0.036 0.148 0.073 RESID 66 (K): -1.354 0.145 ----- -0.805 0.007 0.217 RESID 67 (K): 1.085 -0.053 ----- 0.911 0.497 0.440 RESID 68 (R): -3.190 0.112 ----- 0.016 ----- 0.076 RESID 69 (I): -1.011 -0.079 ----- 1.855 0.807 -0.383 RESID 70 (I): -2.682 0.351 ----- -1.703 -0.610 -0.001 RESID 71 (E): 0.602 0.066 ----- 0.651 0.014 -0.000 RESID 72 (K): 1.238 0.171 ----- -0.020 0.012 0.354 RESID 73 (V): 1.554 0.070 ----- 0.975 ----- 0.417 RESID 74 (I): ----- -0.124 ----- 0.385 ----- ----- RESID 75 (H): 0.814 -0.065 ----- 1.576 0.609 0.026 RESID 76 (R): 1.084 -0.209 ----- 0.515 0.100 0.335 RESID 77 (L): 0.084 0.024 ----- -0.236 1.419 0.539 RESID 78 (T): 4.687 0.437 ----- 0.316 0.756 -0.094 RESID 79 (H): -2.944 -0.318 ----- 0.451 -0.496 0.817 RESID 80 (Y): ----- 0.562 ----- -2.259 1.171 ----- RESID 81 (D): -0.915 0.191 ----- -0.088 0.985 0.175 RESID 82 (H): -6.295 0.174 ----- 0.214 -2.439 -0.995 RESID 83 (V): 7.489 -0.558 ----- 3.101 2.731 0.625 RESID 84 (L): -9.043 0.415 ----- -2.498 1.208 -0.410 RESID 85 (I): -9.542 -0.022 ----- -1.553 ----- -0.203 RESID 86 (E): -3.355 0.236 ----- -0.100 -1.795 -0.032 RESID 87 (L): 1.907 0.467 ----- -2.413 1.206 0.180 RESID 88 (T): 3.996 0.123 ----- 0.989 0.252 0.596 RESID 89 (Q): -4.209 0.098 ----- -0.782 1.079 -0.095 RESID 90 (A): 0.958 0.067 ----- 0.172 1.202 0.967 RESID 91 (G): -4.813 ----- ----- 0.036 ----- 0.018 RESID 92 (L): 2.507 -0.106 ----- -0.603 1.017 0.486 RESID 93 (K): 0.975 -0.009 ----- 0.555 -0.430 0.247 RESID 94 (G): -0.116 ----- ----- 0.414 ----- -0.191 RESID 95 (S): ----- -0.038 ----- 0.591 -0.619 ----- RESID 96 (T): -4.896 0.114 ----- -0.881 0.433 -0.167 RESID 97 (E): 1.595 0.346 ----- 0.024 1.867 -0.231 RESID 98 (G): -1.576 ----- ----- 0.423 ----- 0.252 RESID 99 (S): -1.879 0.150 ----- -2.002 0.618 -0.599 RESID 100 (E): 2.588 -0.173 ----- 0.951 -0.048 0.551 RESID 101 (S): 1.820 0.419 ----- -0.666 1.476 -0.620 RESID 102 (Y): 7.308 -0.043 ----- 0.498 0.212 0.065 RESID 103 (E): 0.211 0.045 ----- 0.865 0.584 0.877 RESID 104 (E): 0.433 -0.167 ----- 1.742 0.328 -0.168 RESID 105 (D): -0.441 0.348 ----- 0.774 -0.972 -0.046 RESID 106 (P): ----- 0.052 ----- 0.913 -0.806 ----- RESID 107 (Y): 2.205 -0.311 ----- 2.125 -1.377 0.439 RESID 108 (L): 1.017 0.472 ----- -0.326 3.166 0.105 RESID 109 (V): -15.470 -0.128 ----- -0.818 0.370 -0.670 RESID 110 (V): -5.877 -0.483 ----- 3.635 -3.026 0.482 RESID 111 (N): 1.126 -0.639 ----- -0.414 1.680 0.708 RESID 112 (P): ----- 0.007 ----- 0.130 0.838 ----- RESID 113 (N): -2.983 -0.184 ----- 1.785 -2.310 0.504 RESID 114 (Y): 3.471 -0.195 ----- 1.372 -1.117 -0.272 RESID 115 (L): 2.039 -0.733 ----- 1.096 -1.407 -0.410 RESID 116 (L): 2.871 -0.301 ----- 1.167 -1.083 -0.224 RESID 117 (E): 1.889 0.176 ----- -1.462 0.796 -0.541 DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 101 Average Difference: 0.748 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 111 Average Difference: -0.035 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 107 Average Difference: -0.186 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 94 Average Difference: -0.144 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 101 Average Difference: -0.105 +/- 0.476 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.452 -0.005 RESID 6 (P): CA 63.227 63.227 62.863 0.364 RESID 6 (P): CB 32.087 32.087 31.353 0.734 RESID 7 (K): N 120.550 120.550 123.596 -3.046 RESID 7 (K): HA 4.270 4.270 4.522 -0.252 RESID 7 (K): CA 56.677 56.677 55.899 0.778 RESID 7 (K): CB 33.058 33.058 33.309 -0.251 RESID 7 (K): H 8.324 8.324 8.388 -0.064 RESID 8 (A): N 123.879 123.879 125.871 -1.992 RESID 8 (A): HA 4.330 4.330 4.647 -0.317 RESID 8 (A): CA 52.823 52.823 51.776 1.047 RESID 8 (A): H 8.237 8.237 8.188 0.049 RESID 9 (S): N 113.817 113.817 114.861 -1.044 RESID 9 (S): HA 4.419 4.419 4.498 -0.079 RESID 9 (S): CA 58.492 58.492 58.993 -0.501 RESID 9 (S): CB 63.935 63.935 63.678 0.257 RESID 9 (S): H 8.099 8.099 8.241 -0.142 RESID 10 (L): N 123.133 123.133 121.578 1.555 RESID 10 (L): HA 4.399 4.399 4.396 0.003 RESID 10 (L): CA 55.195 55.195 55.249 -0.054 RESID 10 (L): CB 42.714 42.714 42.650 0.064 RESID 10 (L): H 8.114 8.114 8.089 0.025 RESID 11 (R): CB 30.731 30.731 30.840 -0.109 RESID 12 (L): N 122.998 122.998 122.392 0.606 RESID 12 (L): HA 4.306 4.306 4.189 0.117 RESID 12 (L): CA 54.873 54.873 56.337 -1.464 RESID 12 (L): CB 43.704 43.704 41.754 1.950 RESID 12 (L): H 8.141 8.141 8.085 0.056 RESID 13 (G): N 111.089 111.089 105.987 5.102 RESID 13 (G): CA 44.968 44.968 44.599 0.369 RESID 13 (G): H 8.627 8.627 7.421 1.206 RESID 15 (S): HA 4.240 4.240 4.231 0.009 RESID 15 (S): CA 61.428 61.428 61.984 -0.556 RESID 15 (S): CB 62.737 62.737 63.026 -0.289 RESID 16 (E): N 122.404 122.404 121.143 1.261 RESID 16 (E): HA 4.340 4.340 4.101 0.239 RESID 16 (E): CA 58.981 58.981 58.800 0.180 RESID 16 (E): CB 30.172 30.172 29.255 0.917 RESID 16 (E): H 8.115 8.115 8.978 -0.863 RESID 17 (Y): N 118.570 118.570 119.836 -1.266 RESID 17 (Y): HA 4.293 4.293 4.284 0.009 RESID 17 (Y): CA 61.614 61.614 61.715 -0.101 RESID 17 (Y): CB 38.526 38.526 38.111 0.415 RESID 17 (Y): H 8.377 8.377 8.163 0.214 RESID 18 (S): N 115.078 115.078 114.311 0.767 RESID 18 (S): H 8.494 8.494 8.834 -0.340 RESID 19 (R): N 121.567 121.567 121.775 -0.208 RESID 19 (R): HA 4.112 4.112 4.218 -0.106 RESID 19 (R): CA 59.757 59.757 58.477 1.280 RESID 19 (R): CB 30.477 30.477 29.833 0.644 RESID 19 (R): H 7.886 7.886 7.538 0.348 RESID 20 (I): N 118.478 118.478 121.684 -3.206 RESID 20 (I): HA 3.723 3.723 3.613 0.110 RESID 20 (I): CA 65.645 65.645 63.910 1.735 RESID 20 (I): CB 32.114 32.114 38.087 -5.973 RESID 20 (I): H 8.341 8.341 8.153 0.188 RESID 21 (S): N 113.845 113.845 115.648 -1.803 RESID 21 (S): H 8.255 8.255 8.708 -0.453 RESID 22 (N): N 117.652 117.652 119.974 -2.322 RESID 22 (N): HA 4.434 4.434 4.521 -0.087 RESID 22 (N): CA 56.923 56.923 56.113 0.810 RESID 22 (N): CB 38.935 38.935 38.606 0.329 RESID 22 (N): H 7.857 7.857 7.856 0.001 RESID 23 (L): N 118.126 118.126 120.881 -2.755 RESID 23 (L): HA 4.288 4.288 4.211 0.077 RESID 23 (L): CA 58.577 58.577 58.047 0.530 RESID 23 (L): CB 42.525 42.525 41.594 0.931 RESID 23 (L): H 7.610 7.610 7.617 -0.007 RESID 24 (I): N 117.736 117.736 119.826 -2.090 RESID 24 (I): HA 3.773 3.773 3.662 0.111 RESID 24 (I): CA 65.455 65.455 64.307 1.148 RESID 24 (I): CB 37.900 37.900 36.593 1.307 RESID 24 (I): H 8.258 8.258 7.306 0.952 RESID 25 (V): N 119.556 119.556 117.731 1.825 RESID 25 (V): HA 3.402 3.402 3.637 -0.235 RESID 25 (V): CA 67.537 67.537 66.529 1.008 RESID 25 (V): CB 31.726 31.726 31.476 0.250 RESID 25 (V): H 8.409 8.409 7.372 1.037 RESID 26 (L): N 117.511 117.511 121.452 -3.941 RESID 26 (L): HA 4.032 4.032 3.898 0.134 RESID 26 (L): CA 58.304 58.304 58.259 0.045 RESID 26 (L): CB 41.644 41.644 41.593 0.051 RESID 26 (L): H 8.220 8.220 8.049 0.171 RESID 27 (H): N 117.057 117.057 118.303 -1.246 RESID 27 (H): HA 4.199 4.199 4.252 -0.053 RESID 27 (H): CA 59.308 59.308 59.630 -0.323 RESID 27 (H): CB 28.652 28.652 30.090 -1.438 RESID 27 (H): H 7.864 7.864 8.477 -0.613 RESID 28 (L): N 117.549 117.549 120.087 -2.538 RESID 28 (L): HA 3.771 3.771 3.877 -0.106 RESID 28 (L): CA 57.922 57.922 58.309 -0.386 RESID 28 (L): CB 41.733 41.733 41.270 0.463 RESID 28 (L): H 8.354 8.354 8.252 0.102 RESID 29 (R): N 118.201 118.201 118.607 -0.406 RESID 29 (R): HA 4.055 4.055 4.311 -0.256 RESID 29 (R): CA 59.387 59.387 59.426 -0.039 RESID 29 (R): CB 29.812 29.812 29.994 -0.182 RESID 29 (R): H 8.385 8.385 8.429 -0.044 RESID 30 (K): N 120.113 120.113 119.174 0.939 RESID 30 (K): HA 4.075 4.075 4.067 0.008 RESID 30 (K): CA 59.187 59.187 58.486 0.701 RESID 30 (K): CB 31.976 31.976 32.079 -0.103 RESID 30 (K): H 7.555 7.555 7.544 0.011 RESID 31 (V): N 117.349 117.349 119.731 -2.382 RESID 31 (V): HA 3.606 3.606 3.487 0.119 RESID 31 (V): CA 65.902 65.902 66.775 -0.873 RESID 31 (V): CB 31.775 31.775 31.494 0.281 RESID 31 (V): H 7.879 7.879 8.335 -0.456 RESID 32 (E): N 118.505 118.505 119.114 -0.609 RESID 32 (E): HA 4.010 4.010 3.929 0.081 RESID 32 (E): CA 59.206 59.206 59.301 -0.095 RESID 32 (E): CB 29.933 29.933 28.951 0.982 RESID 32 (E): H 7.877 7.877 8.683 -0.806 RESID 33 (E): N 116.178 116.178 118.776 -2.598 RESID 33 (E): HA 4.188 4.188 4.196 -0.008 RESID 33 (E): CA 58.100 58.100 58.495 -0.395 RESID 33 (E): CB 30.425 30.425 29.911 0.514 RESID 33 (E): H 7.659 7.659 7.602 0.057 RESID 34 (E): N 116.782 116.782 118.996 -2.214 RESID 34 (E): HA 4.349 4.349 4.221 0.128 RESID 34 (E): CA 57.185 57.185 58.319 -1.133 RESID 34 (E): CB 30.522 30.522 30.151 0.371 RESID 34 (E): H 7.901 7.901 7.756 0.145 RESID 35 (E): N 117.786 117.786 115.813 1.973 RESID 35 (E): HA 4.354 4.354 4.406 -0.052 RESID 35 (E): CA 56.673 56.673 56.027 0.646 RESID 35 (E): CB 30.065 30.065 31.446 -1.381 RESID 35 (E): H 8.187 8.187 8.023 0.164 RESID 36 (D): N 118.476 118.476 121.024 -2.548 RESID 36 (D): HA 4.608 4.608 4.276 0.332 RESID 36 (D): CA 55.003 55.003 56.983 -1.980 RESID 36 (D): CB 40.870 40.870 40.381 0.489 RESID 36 (D): H 8.263 8.263 8.804 -0.541 RESID 37 (E): N 118.708 118.708 121.625 -2.917 RESID 37 (E): HA 4.300 4.300 4.444 -0.144 RESID 37 (E): CA 56.778 56.778 55.385 1.393 RESID 37 (E): CB 30.122 30.122 30.113 0.009 RESID 37 (E): H 8.053 8.053 7.893 0.160 RESID 38 (S): N 114.657 114.657 119.996 -5.339 RESID 38 (S): HA 4.325 4.325 4.172 0.153 RESID 38 (S): CA 59.287 59.287 60.371 -1.084 RESID 38 (S): CB 64.076 64.076 63.350 0.726 RESID 38 (S): H 8.153 8.153 8.548 -0.395 RESID 39 (A): N 121.405 121.405 123.677 -2.272 RESID 39 (A): HA 4.501 4.501 4.127 0.374 RESID 39 (A): CA 52.096 52.096 53.060 -0.964 RESID 39 (A): CB 21.333 21.333 18.431 2.901 RESID 39 (A): H 7.611 7.611 8.042 -0.431 RESID 41 (K): HA 4.122 4.122 4.537 -0.415 RESID 41 (K): CA 56.389 56.389 55.819 0.570 RESID 42 (R): N 123.585 123.585 123.537 0.048 RESID 42 (R): HA 4.370 4.370 4.107 0.263 RESID 42 (R): CA 61.196 61.196 59.731 1.465 RESID 42 (R): H 8.605 8.605 8.630 -0.025 RESID 43 (S): N 113.513 113.513 114.003 -0.490 RESID 43 (S): HA 4.003 4.003 4.368 -0.365 RESID 43 (S): CA 61.082 61.082 60.711 0.371 RESID 43 (S): H 10.216 10.216 8.322 1.894 RESID 44 (E): N 122.552 122.552 123.099 -0.547 RESID 44 (E): HA 4.336 4.336 4.236 0.100 RESID 44 (E): CA 58.421 58.421 58.984 -0.563 RESID 44 (E): CB 30.159 30.159 29.140 1.019 RESID 44 (E): H 6.961 6.961 8.394 -1.433 RESID 45 (L): N 123.875 123.875 120.408 3.467 RESID 45 (L): HA 4.443 4.443 4.241 0.202 RESID 45 (L): CA 58.251 58.251 58.288 -0.036 RESID 45 (L): CB 42.229 42.229 41.977 0.252 RESID 45 (L): H 8.456 8.456 8.223 0.233 RESID 46 (V): N 118.478 118.478 117.540 0.938 RESID 46 (V): HA 3.585 3.585 3.483 0.102 RESID 46 (V): CA 67.395 67.395 65.672 1.723 RESID 46 (V): H 8.341 8.341 7.399 0.942 RESID 47 (N): N 115.335 115.335 119.790 -4.455 RESID 47 (N): HA 4.463 4.463 4.409 0.054 RESID 47 (N): CA 56.459 56.459 56.481 -0.022 RESID 47 (N): CB 38.343 38.343 38.437 -0.094 RESID 47 (N): H 7.974 7.974 8.433 -0.459 RESID 48 (W): N 120.826 120.826 119.593 1.233 RESID 48 (W): HA 4.125 4.125 4.362 -0.237 RESID 48 (W): CA 62.008 62.008 59.464 2.544 RESID 48 (W): CB 27.510 27.510 28.189 -0.679 RESID 48 (W): H 8.547 8.547 8.318 0.229 RESID 49 (Y): N 120.317 120.317 122.736 -2.419 RESID 49 (Y): HA 4.595 4.595 3.272 1.323 RESID 49 (Y): CA 61.762 61.762 61.282 0.480 RESID 49 (Y): CB 38.794 38.794 37.826 0.968 RESID 49 (Y): H 8.230 8.230 6.746 1.484 RESID 50 (L): N 115.041 115.041 118.716 -3.675 RESID 50 (L): HA 3.719 3.719 3.637 0.082 RESID 50 (L): CA 57.315 57.315 57.804 -0.489 RESID 50 (L): H 8.093 8.093 8.675 -0.582 RESID 51 (K): N 115.061 115.061 118.939 -3.878 RESID 51 (K): HA 4.047 4.047 4.203 -0.156 RESID 51 (K): CA 58.137 58.137 58.401 -0.264 RESID 51 (K): CB 32.007 32.007 31.558 0.449 RESID 51 (K): H 7.506 7.506 7.955 -0.449 RESID 52 (E): N 120.591 120.591 118.400 2.191 RESID 52 (E): HA 3.848 3.848 4.270 -0.422 RESID 52 (E): CA 58.143 58.143 58.258 -0.115 RESID 52 (E): CB 29.008 29.008 30.386 -1.378 RESID 52 (E): H 7.728 7.728 7.569 0.159 RESID 53 (I): N 110.048 110.048 116.471 -6.423 RESID 53 (I): HA 4.275 4.275 3.830 0.445 RESID 53 (I): CA 60.409 60.409 64.353 -3.944 RESID 53 (I): CB 37.080 37.080 37.051 0.029 RESID 53 (I): H 7.076 7.076 7.823 -0.747 RESID 54 (E): N 122.242 122.242 119.590 2.652 RESID 54 (E): HA 4.013 4.013 3.948 0.065 RESID 54 (E): CA 58.957 58.957 58.470 0.487 RESID 54 (E): CB 29.393 29.393 29.044 0.349 RESID 54 (E): H 7.064 7.064 8.480 -1.416 RESID 55 (S): N 111.806 111.806 114.861 -3.055 RESID 55 (S): HA 4.267 4.267 4.298 -0.031 RESID 55 (S): CA 60.147 60.147 60.510 -0.363 RESID 55 (S): CB 63.137 63.137 63.594 -0.457 RESID 55 (S): H 8.244 8.244 7.491 0.753 RESID 56 (E): N 119.222 119.222 118.914 0.308 RESID 56 (E): HA 4.380 4.380 4.377 0.003 RESID 56 (E): CA 56.167 56.167 56.248 -0.081 RESID 56 (E): CB 30.240 30.240 30.402 -0.162 RESID 56 (E): H 8.294 8.294 7.830 0.464 RESID 57 (I): N 119.330 119.330 121.271 -1.941 RESID 57 (I): HA 4.111 4.111 4.013 0.098 RESID 57 (I): CA 61.263 61.263 60.573 0.690 RESID 57 (I): CB 38.655 38.655 36.750 1.905 RESID 57 (I): H 7.521 7.521 7.260 0.261 RESID 58 (D): N 123.972 123.972 127.062 -3.090 RESID 58 (D): HA 4.823 4.823 4.727 0.096 RESID 58 (D): CA 54.359 54.359 53.990 0.369 RESID 58 (D): CB 42.306 42.306 43.520 -1.214 RESID 58 (D): H 8.595 8.595 9.492 -0.897 RESID 59 (S): N 111.368 111.368 115.769 -4.401 RESID 59 (S): HA 4.776 4.776 4.723 0.053 RESID 59 (S): CA 57.195 57.195 56.920 0.275 RESID 59 (S): CB 65.948 65.948 65.571 0.377 RESID 59 (S): H 7.551 7.551 8.611 -1.060 RESID 60 (E): N 122.920 122.920 124.602 -1.682 RESID 60 (E): HA 4.079 4.079 3.931 0.148 RESID 60 (E): CA 59.547 59.547 60.054 -0.507 RESID 60 (E): CB 29.547 29.547 29.697 -0.149 RESID 60 (E): H 9.019 9.019 9.126 -0.107 RESID 61 (E): N 118.001 118.001 117.922 0.079 RESID 61 (E): HA 4.022 4.022 4.006 0.016 RESID 61 (E): CA 59.950 59.950 59.794 0.156 RESID 61 (E): CB 29.410 29.410 29.149 0.261 RESID 61 (E): H 8.704 8.704 8.878 -0.174 RESID 62 (E): N 118.849 118.849 119.754 -0.905 RESID 62 (E): HA 4.289 4.289 4.012 0.277 RESID 62 (E): CA 58.636 58.636 58.932 -0.296 RESID 62 (E): CB 30.075 30.075 29.271 0.804 RESID 62 (E): H 7.863 7.863 7.606 0.257 RESID 63 (L): N 121.567 121.567 120.968 0.599 RESID 63 (L): HA 3.976 3.976 4.013 -0.037 RESID 63 (L): CA 59.050 59.050 57.969 1.081 RESID 63 (L): CB 41.601 41.601 41.914 -0.313 RESID 63 (L): H 7.886 7.886 7.437 0.449 RESID 64 (I): N 117.805 117.805 119.073 -1.268 RESID 64 (I): HA 3.701 3.701 3.481 0.220 RESID 64 (I): CA 64.525 64.525 65.854 -1.329 RESID 64 (I): CB 37.725 37.725 37.516 0.209 RESID 64 (I): H 8.076 8.076 8.667 -0.591 RESID 65 (N): N 117.976 117.976 118.610 -0.634 RESID 65 (N): HA 4.514 4.514 4.335 0.179 RESID 65 (N): CA 56.576 56.576 56.701 -0.125 RESID 65 (N): CB 38.598 38.598 38.420 0.178 RESID 65 (N): H 7.883 7.883 8.406 -0.523 RESID 66 (K): N 118.172 118.172 119.577 -1.405 RESID 66 (K): HA 4.105 4.105 4.004 0.101 RESID 66 (K): CA 58.605 58.605 58.932 -0.327 RESID 66 (K): CB 32.026 32.026 32.001 0.025 RESID 66 (K): H 8.592 8.592 8.171 0.421 RESID 67 (K): N 120.585 120.585 119.382 1.203 RESID 67 (K): HA 3.931 3.931 4.041 -0.110 RESID 67 (K): CA 60.358 60.358 59.634 0.724 RESID 67 (K): CB 32.837 32.837 32.391 0.447 RESID 67 (K): H 8.651 8.651 8.083 0.568 RESID 68 (R): N 116.611 116.611 120.448 -3.837 RESID 68 (R): HA 4.178 4.178 4.176 0.002 RESID 68 (R): CA 59.334 59.334 58.242 1.092 RESID 68 (R): H 8.059 8.059 8.075 -0.016 RESID 69 (I): N 118.775 118.775 120.180 -1.405 RESID 69 (I): HA 3.744 3.744 3.751 -0.007 RESID 69 (I): CA 65.258 65.258 63.015 2.243 RESID 69 (I): CB 37.850 37.850 37.001 0.849 RESID 69 (I): H 7.921 7.921 8.484 -0.563 RESID 70 (I): N 118.478 118.478 121.082 -2.604 RESID 70 (I): HA 3.901 3.901 3.598 0.303 RESID 70 (I): CA 62.723 62.723 64.412 -1.689 RESID 70 (I): CB 37.267 37.267 37.837 -0.570 RESID 70 (I): H 8.341 8.341 8.211 0.130 RESID 71 (E): N 120.865 120.865 118.965 1.900 RESID 71 (E): HA 3.875 3.875 4.008 -0.133 RESID 71 (E): CA 60.748 60.748 59.460 1.288 RESID 71 (E): CB 29.448 29.448 28.686 0.762 RESID 71 (E): H 8.360 8.360 7.908 0.452 RESID 72 (K): N 121.132 121.132 120.804 0.328 RESID 72 (K): HA 4.256 4.256 4.140 0.116 RESID 72 (K): CA 59.631 59.631 59.770 -0.139 RESID 72 (K): CB 32.296 32.296 32.523 -0.227 RESID 72 (K): H 8.057 8.057 7.375 0.682 RESID 73 (V): N 121.358 121.358 119.978 1.380 RESID 73 (V): HA 3.735 3.735 3.801 -0.066 RESID 73 (V): CA 67.502 67.502 66.581 0.921 RESID 73 (V): H 8.594 8.594 8.200 0.394 RESID 74 (I): HA 3.493 3.493 3.604 -0.111 RESID 74 (I): CA 66.150 66.150 65.875 0.275 RESID 75 (H): N 121.155 121.155 119.924 1.231 RESID 75 (H): HA 4.434 4.434 4.471 -0.037 RESID 75 (H): CA 61.126 61.126 59.055 2.071 RESID 75 (H): CB 30.587 30.587 30.031 0.556 RESID 75 (H): H 8.372 8.372 8.131 0.241 RESID 76 (R): N 120.709 120.709 118.972 1.737 RESID 76 (R): HA 4.141 4.141 4.355 -0.214 RESID 76 (R): CA 60.100 60.100 59.366 0.734 RESID 76 (R): CB 30.298 30.298 30.428 -0.130 RESID 76 (R): H 8.426 8.426 8.172 0.254 RESID 77 (L): N 120.335 120.335 120.381 -0.046 RESID 77 (L): HA 4.288 4.288 4.573 -0.285 RESID 77 (L): CA 57.960 57.960 57.445 0.515 RESID 77 (L): CB 43.583 43.583 42.152 1.431 RESID 77 (L): H 9.153 9.153 8.556 0.597 RESID 78 (T): N 112.289 112.289 107.873 4.416 RESID 78 (T): HA 4.476 4.476 4.370 0.106 RESID 78 (T): CA 64.323 64.323 63.255 1.068 RESID 78 (T): CB 69.796 69.796 69.092 0.704 RESID 78 (T): H 7.887 7.887 7.570 0.317 RESID 79 (H): N 115.654 115.654 120.261 -4.607 RESID 79 (H): HA 4.399 4.399 4.601 -0.202 RESID 79 (H): CA 58.384 58.384 58.200 0.184 RESID 79 (H): CB 30.484 30.484 30.654 -0.170 RESID 79 (H): H 8.363 8.363 7.778 0.585 RESID 80 (Y): HA 4.725 4.725 4.007 0.718 RESID 80 (Y): CA 59.155 59.155 60.971 -1.816 RESID 80 (Y): CB 39.218 39.218 38.185 1.033 RESID 81 (D): N 115.629 115.629 117.992 -2.363 RESID 81 (D): HA 4.686 4.686 4.461 0.225 RESID 81 (D): CA 55.846 55.846 56.400 -0.554 RESID 81 (D): CB 42.154 42.154 41.084 1.071 RESID 81 (D): H 8.233 8.233 8.347 -0.114 RESID 82 (H): N 109.441 109.441 114.103 -4.662 RESID 82 (H): HA 4.507 4.507 4.227 0.280 RESID 82 (H): CA 56.966 56.966 57.346 -0.380 RESID 82 (H): CB 26.129 26.129 28.772 -2.643 RESID 82 (H): H 6.706 6.706 8.119 -1.413 RESID 83 (V): N 118.767 118.767 111.851 6.916 RESID 83 (V): HA 3.601 3.601 4.207 -0.607 RESID 83 (V): CA 64.878 64.878 61.521 3.357 RESID 83 (V): CB 33.854 33.854 31.679 2.175 RESID 83 (V): H 8.199 8.199 7.881 0.318 RESID 84 (L): N 114.413 114.413 123.096 -8.683 RESID 84 (L): HA 5.165 5.165 5.015 0.150 RESID 84 (L): CA 51.953 51.953 54.265 -2.312 RESID 84 (L): CB 43.851 43.851 43.233 0.618 RESID 84 (L): H 6.977 6.977 7.486 -0.509 RESID 85 (I): N 117.795 117.795 126.422 -8.627 RESID 85 (I): HA 4.272 4.272 4.294 -0.022 RESID 85 (I): CA 59.708 59.708 61.022 -1.314 RESID 85 (I): H 9.010 9.010 8.997 0.013 RESID 86 (E): N 121.674 121.674 125.686 -4.012 RESID 86 (E): HA 5.032 5.032 5.353 -0.321 RESID 86 (E): CA 54.850 54.850 54.981 -0.131 RESID 86 (E): CB 30.931 30.931 32.276 -1.345 RESID 86 (E): H 8.236 8.236 8.419 -0.183 RESID 87 (L): N 124.890 124.890 124.709 0.181 RESID 87 (L): HA 4.701 4.701 4.748 -0.047 RESID 87 (L): CA 54.367 54.367 53.920 0.446 RESID 87 (L): CB 43.603 43.603 43.163 0.440 RESID 87 (L): H 9.036 9.036 8.699 0.337 RESID 88 (T): N 113.845 113.845 110.378 3.467 RESID 88 (T): HA 4.556 4.556 4.490 0.066 RESID 88 (T): CA 61.399 61.399 60.512 0.887 RESID 88 (T): CB 70.355 70.355 71.667 -1.312 RESID 88 (T): H 8.255 8.255 8.138 0.117 RESID 89 (Q): N 120.872 120.872 120.298 0.574 RESID 89 (Q): HA 4.250 4.250 4.477 -0.227 RESID 89 (Q): CA 56.846 56.846 57.317 -0.471 RESID 89 (Q): CB 29.566 29.566 29.155 0.411 RESID 89 (Q): H 8.626 8.626 8.865 -0.239 RESID 90 (A): N 122.823 122.823 120.647 2.176 RESID 90 (A): HA 4.242 4.242 4.372 -0.130 RESID 90 (A): CA 53.229 53.229 52.686 0.543 RESID 90 (A): CB 19.646 19.646 18.877 0.769 RESID 90 (A): H 8.243 8.243 8.146 0.097 RESID 91 (G): N 106.797 106.797 107.621 -0.824 RESID 91 (G): CA 45.693 45.693 44.866 0.827 RESID 91 (G): H 8.197 8.197 7.860 0.337 RESID 92 (L): N 120.790 120.790 121.279 -0.489 RESID 92 (L): HA 4.336 4.336 4.433 -0.097 RESID 92 (L): CA 55.589 55.589 54.017 1.572 RESID 92 (L): CB 42.484 42.484 41.812 0.672 RESID 92 (L): H 7.938 7.938 7.336 0.602 RESID 93 (K): N 119.846 119.846 122.499 -2.653 RESID 93 (K): HA 4.332 4.332 4.018 0.314 RESID 93 (K): CA 56.653 56.653 56.599 0.054 RESID 93 (K): CB 32.891 32.891 31.684 1.207 RESID 93 (K): H 8.239 8.239 8.973 -0.734 RESID 94 (G): N 109.005 109.005 105.126 3.879 RESID 94 (G): CA 45.580 45.580 44.536 1.044 RESID 94 (G): H 8.286 8.286 7.904 0.382 RESID 95 (S): HA 4.598 4.598 4.759 -0.161 RESID 95 (S): CA 58.289 58.289 57.891 0.398 RESID 95 (S): CB 64.031 64.031 65.872 -1.841 RESID 96 (T): N 114.649 114.649 116.515 -1.866 RESID 96 (T): HA 4.439 4.439 4.342 0.097 RESID 96 (T): CA 61.975 61.975 63.568 -1.593 RESID 96 (T): CB 69.762 69.762 69.500 0.262 RESID 96 (T): H 8.249 8.249 8.163 0.086 RESID 97 (E): N 122.313 122.313 121.109 1.204 RESID 97 (E): HA 4.332 4.332 4.475 -0.143 RESID 97 (E): CA 57.028 57.028 56.791 0.237 RESID 97 (E): CB 30.313 30.313 29.993 0.320 RESID 97 (E): H 8.405 8.405 8.094 0.311 RESID 98 (G): N 109.638 109.638 112.377 -2.739 RESID 98 (G): CA 45.595 45.595 44.694 0.901 RESID 98 (G): H 8.444 8.444 8.229 0.215 RESID 99 (S): N 114.657 114.657 116.673 -2.016 RESID 99 (S): HA 4.495 4.495 4.592 -0.097 RESID 99 (S): CA 58.572 58.572 58.701 -0.129 RESID 99 (S): CB 63.997 63.997 64.647 -0.650 RESID 99 (S): H 8.153 8.153 8.379 -0.226 RESID 100 (E): N 121.768 121.768 120.544 1.224 RESID 100 (E): HA 4.364 4.364 4.060 0.304 RESID 100 (E): CA 57.011 57.011 58.584 -1.573 RESID 100 (E): CB 30.183 30.183 28.899 1.284 RESID 100 (E): H 8.560 8.560 8.826 -0.266 RESID 101 (S): N 115.160 115.160 112.258 2.902 RESID 101 (S): HA 4.483 4.483 4.119 0.364 RESID 101 (S): CA 58.472 58.472 59.004 -0.532 RESID 101 (S): CB 63.958 63.958 62.644 1.314 RESID 101 (S): H 8.191 8.191 8.566 -0.375 RESID 102 (Y): N 121.885 121.885 114.921 6.964 RESID 102 (Y): HA 4.582 4.582 4.735 -0.153 RESID 102 (Y): CA 58.226 58.226 58.145 0.081 RESID 102 (Y): CB 38.891 38.891 38.623 0.268 RESID 102 (Y): H 8.167 8.167 7.716 0.451 RESID 103 (E): N 121.193 121.193 120.174 1.019 RESID 103 (E): HA 4.212 4.212 4.115 0.097 RESID 103 (E): CA 56.638 56.638 57.700 -1.062 RESID 103 (E): CB 30.566 30.566 29.486 1.080 RESID 103 (E): H 8.208 8.208 8.022 0.186 RESID 104 (E): N 120.746 120.746 119.858 0.888 RESID 104 (E): HA 4.167 4.167 4.400 -0.233 RESID 104 (E): CA 57.330 57.330 55.538 1.792 RESID 104 (E): CB 30.352 30.352 30.688 -0.336 RESID 104 (E): H 8.203 8.203 7.906 0.297 RESID 105 (D): N 119.294 119.294 120.728 -1.434 RESID 105 (D): HA 5.111 5.111 4.796 0.315 RESID 105 (D): CA 51.730 51.730 51.718 0.012 RESID 105 (D): CB 40.419 40.419 40.966 -0.547 RESID 105 (D): H 8.194 8.194 8.278 -0.084 RESID 106 (P): HA 4.464 4.464 4.410 0.054 RESID 106 (P): CA 62.868 62.868 62.445 0.423 RESID 106 (P): CB 32.475 32.475 32.743 -0.268 RESID 107 (Y): N 116.105 116.105 117.789 -1.684 RESID 107 (Y): HA 4.454 4.454 4.414 0.040 RESID 107 (Y): CA 59.045 59.045 59.217 -0.172 RESID 107 (Y): CB 39.683 39.683 38.429 1.254 RESID 107 (Y): H 8.214 8.214 8.624 -0.410 RESID 108 (L): N 121.358 121.358 125.476 -4.118 RESID 108 (L): HA 5.462 5.462 4.818 0.644 RESID 108 (L): CA 53.489 53.489 53.278 0.211 RESID 108 (L): CB 45.876 45.876 41.250 4.626 RESID 108 (L): H 8.594 8.594 8.639 -0.045 RESID 109 (V): N 109.428 109.428 123.358 -13.930 RESID 109 (V): HA 4.733 4.733 4.608 0.125 RESID 109 (V): CA 58.605 58.605 60.430 -1.825 RESID 109 (V): CB 36.111 36.111 35.012 1.099 RESID 109 (V): H 8.209 8.209 9.112 -0.903 RESID 110 (V): N 120.456 120.456 121.586 -1.130 RESID 110 (V): HA 4.152 4.152 4.681 -0.529 RESID 110 (V): CA 62.909 62.909 59.054 3.855 RESID 110 (V): CB 32.103 32.103 35.374 -3.271 RESID 110 (V): H 8.769 8.769 8.204 0.565 RESID 111 (N): N 125.763 125.763 126.812 -1.049 RESID 111 (N): HA 4.145 4.145 5.060 -0.915 RESID 111 (N): CA 51.289 51.289 52.576 -1.287 RESID 111 (N): CB 39.264 39.264 38.891 0.373 RESID 111 (N): H 8.891 8.891 8.191 0.700 RESID 112 (P): HA 4.461 4.461 4.347 0.114 RESID 112 (P): CA 64.380 64.380 64.498 -0.118 RESID 112 (P): CB 32.349 32.349 32.216 0.133 RESID 113 (N): N 113.817 113.817 117.459 -3.642 RESID 113 (N): HA 4.703 4.703 4.762 -0.059 RESID 113 (N): CA 53.549 53.549 52.168 1.381 RESID 113 (N): CB 38.945 38.945 37.987 0.958 RESID 113 (N): H 8.099 8.099 8.131 -0.032 RESID 114 (Y): N 120.291 120.291 125.472 -5.181 RESID 114 (Y): HA 4.442 4.442 4.521 -0.079 RESID 114 (Y): CA 59.070 59.070 58.413 0.657 RESID 114 (Y): CB 39.129 39.129 39.252 -0.123 RESID 114 (Y): H 7.816 7.816 8.017 -0.201 RESID 115 (L): N 124.140 124.140 123.831 0.309 RESID 115 (L): HA 4.214 4.214 4.729 -0.515 RESID 115 (L): CA 54.756 54.756 53.172 1.584 RESID 115 (L): CB 42.517 42.517 43.531 -1.014 RESID 115 (L): H 7.699 7.699 7.681 0.018 RESID 116 (L): N 121.830 121.830 118.906 2.924 RESID 116 (L): HA 4.307 4.307 4.343 -0.036 RESID 116 (L): CA 55.142 55.142 53.905 1.237 RESID 116 (L): CB 42.574 42.574 42.953 -0.379 RESID 116 (L): H 7.831 7.831 7.881 -0.050 RESID 117 (E): N 121.586 121.586 119.775 1.811 RESID 117 (E): HA 4.342 4.342 4.014 0.328 RESID 117 (E): CA 56.310 56.310 58.557 -2.247 RESID 117 (E): CB 30.930 30.930 29.867 1.063 RESID 117 (E): H 8.182 8.182 8.191 -0.009 N HA C CA CB H RESID 7 (K): -3.046 -0.252 ----- 0.778 -0.251 -0.064 RESID 8 (A): -1.992 -0.317 ----- 1.047 ----- 0.049 RESID 9 (S): -1.044 -0.079 ----- -0.501 0.257 -0.142 RESID 10 (L): 1.555 0.003 ----- -0.054 0.064 0.025 RESID 11 (R): ----- ----- ----- ----- -0.109 ----- RESID 12 (L): 0.606 0.117 ----- -1.464 1.950 0.056 RESID 13 (G): 5.102 ----- ----- 0.369 ----- 1.206 RESID 15 (S): ----- 0.009 ----- -0.556 -0.289 ----- RESID 16 (E): 1.261 0.239 ----- 0.180 0.917 -0.863 RESID 17 (Y): -1.266 0.009 ----- -0.101 0.415 0.214 RESID 18 (S): 0.767 ----- ----- ----- ----- -0.340 RESID 19 (R): -0.208 -0.106 ----- 1.280 0.644 0.348 RESID 20 (I): -3.206 0.110 ----- 1.735 -5.973 0.188 RESID 21 (S): -1.803 ----- ----- ----- ----- -0.453 RESID 22 (N): -2.322 -0.087 ----- 0.810 0.329 0.001 RESID 23 (L): -2.755 0.077 ----- 0.530 0.931 -0.007 RESID 24 (I): -2.090 0.111 ----- 1.148 1.307 0.952 RESID 25 (V): 1.825 -0.235 ----- 1.008 0.250 1.037 RESID 26 (L): -3.941 0.134 ----- 0.045 0.051 0.171 RESID 27 (H): -1.246 -0.053 ----- -0.323 -1.438 -0.613 RESID 28 (L): -2.538 -0.106 ----- -0.386 0.463 0.102 RESID 29 (R): -0.406 -0.256 ----- -0.039 -0.182 -0.044 RESID 30 (K): 0.939 0.008 ----- 0.701 -0.103 0.011 RESID 31 (V): -2.382 0.119 ----- -0.873 0.281 -0.456 RESID 32 (E): -0.609 0.081 ----- -0.095 0.982 -0.806 RESID 33 (E): -2.598 -0.008 ----- -0.395 0.514 0.057 RESID 34 (E): -2.214 0.128 ----- -1.133 0.371 0.145 RESID 35 (E): 1.973 -0.052 ----- 0.646 -1.381 0.164 RESID 36 (D): -2.548 0.332 ----- -1.980 0.489 -0.541 RESID 37 (E): -2.917 -0.144 ----- 1.393 0.009 0.160 RESID 38 (S): -5.339 0.153 ----- -1.084 0.726 -0.395 RESID 39 (A): -2.272 0.374 ----- -0.964 2.901 -0.431 RESID 41 (K): ----- -0.415 ----- 0.570 ----- ----- RESID 42 (R): 0.048 0.263 ----- 1.465 ----- -0.025 RESID 43 (S): -0.490 -0.365 ----- 0.371 ----- 1.894 RESID 44 (E): -0.547 0.100 ----- -0.563 1.019 -1.433 RESID 45 (L): 3.467 0.202 ----- -0.036 0.252 0.233 RESID 46 (V): 0.938 0.102 ----- 1.723 ----- 0.942 RESID 47 (N): -4.455 0.054 ----- -0.022 -0.094 -0.459 RESID 48 (W): 1.233 -0.237 ----- 2.544 -0.679 0.229 RESID 49 (Y): -2.419 1.323 ----- 0.480 0.968 1.484 RESID 50 (L): -3.675 0.082 ----- -0.489 ----- -0.582 RESID 51 (K): -3.878 -0.156 ----- -0.264 0.449 -0.449 RESID 52 (E): 2.191 -0.422 ----- -0.115 -1.378 0.159 RESID 53 (I): -6.423 0.445 ----- -3.944 0.029 -0.747 RESID 54 (E): 2.652 0.065 ----- 0.487 0.349 -1.416 RESID 55 (S): -3.055 -0.031 ----- -0.363 -0.457 0.753 RESID 56 (E): 0.308 0.003 ----- -0.081 -0.162 0.464 RESID 57 (I): -1.941 0.098 ----- 0.690 1.905 0.261 RESID 58 (D): -3.090 0.096 ----- 0.369 -1.214 -0.897 RESID 59 (S): -4.401 0.053 ----- 0.275 0.377 -1.060 RESID 60 (E): -1.682 0.148 ----- -0.507 -0.149 -0.107 RESID 61 (E): 0.079 0.016 ----- 0.156 0.261 -0.174 RESID 62 (E): -0.905 0.277 ----- -0.296 0.804 0.257 RESID 63 (L): 0.599 -0.037 ----- 1.081 -0.313 0.449 RESID 64 (I): -1.268 0.220 ----- -1.329 0.209 -0.591 RESID 65 (N): -0.634 0.179 ----- -0.125 0.178 -0.523 RESID 66 (K): -1.405 0.101 ----- -0.327 0.025 0.421 RESID 67 (K): 1.203 -0.110 ----- 0.724 0.447 0.568 RESID 68 (R): -3.837 0.002 ----- 1.092 ----- -0.016 RESID 69 (I): -1.405 -0.007 ----- 2.243 0.849 -0.563 RESID 70 (I): -2.604 0.303 ----- -1.689 -0.570 0.130 RESID 71 (E): 1.900 -0.133 ----- 1.288 0.762 0.452 RESID 72 (K): 0.328 0.116 ----- -0.139 -0.227 0.682 RESID 73 (V): 1.380 -0.066 ----- 0.921 ----- 0.394 RESID 74 (I): ----- -0.111 ----- 0.275 ----- ----- RESID 75 (H): 1.231 -0.037 ----- 2.071 0.556 0.241 RESID 76 (R): 1.737 -0.214 ----- 0.734 -0.130 0.254 RESID 77 (L): -0.046 -0.285 ----- 0.515 1.431 0.597 RESID 78 (T): 4.416 0.106 ----- 1.068 0.704 0.317 RESID 79 (H): -4.607 -0.202 ----- 0.184 -0.170 0.585 RESID 80 (Y): ----- 0.718 ----- -1.816 1.033 ----- RESID 81 (D): -2.363 0.225 ----- -0.554 1.071 -0.114 RESID 82 (H): -4.662 0.280 ----- -0.380 -2.643 -1.413 RESID 83 (V): 6.916 -0.607 ----- 3.357 2.175 0.318 RESID 84 (L): -8.683 0.150 ----- -2.312 0.618 -0.509 RESID 85 (I): -8.627 -0.022 ----- -1.314 ----- 0.013 RESID 86 (E): -4.012 -0.321 ----- -0.131 -1.345 -0.183 RESID 87 (L): 0.181 -0.047 ----- 0.446 0.440 0.337 RESID 88 (T): 3.467 0.066 ----- 0.887 -1.312 0.117 RESID 89 (Q): 0.574 -0.227 ----- -0.471 0.411 -0.239 RESID 90 (A): 2.176 -0.130 ----- 0.543 0.769 0.097 RESID 91 (G): -0.824 ----- ----- 0.827 ----- 0.337 RESID 92 (L): -0.489 -0.097 ----- 1.572 0.672 0.602 RESID 93 (K): -2.653 0.314 ----- 0.054 1.207 -0.734 RESID 94 (G): 3.879 ----- ----- 1.044 ----- 0.382 RESID 95 (S): ----- -0.161 ----- 0.398 -1.841 ----- RESID 96 (T): -1.866 0.097 ----- -1.593 0.262 0.086 RESID 97 (E): 1.204 -0.143 ----- 0.237 0.320 0.311 RESID 98 (G): -2.739 ----- ----- 0.901 ----- 0.215 RESID 99 (S): -2.016 -0.097 ----- -0.129 -0.650 -0.226 RESID 100 (E): 1.224 0.304 ----- -1.573 1.284 -0.266 RESID 101 (S): 2.902 0.364 ----- -0.532 1.314 -0.375 RESID 102 (Y): 6.964 -0.153 ----- 0.081 0.268 0.451 RESID 103 (E): 1.019 0.097 ----- -1.062 1.080 0.186 RESID 104 (E): 0.888 -0.233 ----- 1.792 -0.336 0.297 RESID 105 (D): -1.434 0.315 ----- 0.012 -0.547 -0.084 RESID 106 (P): ----- 0.054 ----- 0.423 -0.268 ----- RESID 107 (Y): -1.684 0.040 ----- -0.172 1.254 -0.410 RESID 108 (L): -4.118 0.644 ----- 0.211 4.626 -0.045 RESID 109 (V): -13.930 0.125 ----- -1.825 1.099 -0.903 RESID 110 (V): -1.130 -0.529 ----- 3.855 -3.271 0.565 RESID 111 (N): -1.049 -0.915 ----- -1.287 0.373 0.700 RESID 112 (P): ----- 0.114 ----- -0.118 0.133 ----- RESID 113 (N): -3.642 -0.059 ----- 1.381 0.958 -0.032 RESID 114 (Y): -5.181 -0.079 ----- 0.657 -0.123 -0.201 RESID 115 (L): 0.309 -0.515 ----- 1.584 -1.014 0.018 RESID 116 (L): 2.924 -0.036 ----- 1.237 -0.379 -0.050 RESID 117 (E): 1.811 0.328 ----- -2.247 1.063 -0.009 DATA CS_STAT_INFO N RMS: 3.228 ppm Count: 101 Average Difference: 0.975 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 111 Average Difference: -0.029 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 107 Average Difference: -0.160 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 94 Average Difference: -0.208 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 101 Average Difference: -0.017 +/- 0.561 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.389 0.058 RESID 6 (P): CA 63.227 63.227 63.631 -0.404 RESID 6 (P): CB 32.087 32.087 32.207 -0.120 RESID 7 (K): N 120.550 120.550 119.615 0.935 RESID 7 (K): HA 4.270 4.270 4.458 -0.188 RESID 7 (K): CA 56.677 56.677 55.881 0.796 RESID 7 (K): CB 33.058 33.058 33.906 -0.848 RESID 7 (K): H 8.324 8.324 7.730 0.594 RESID 8 (A): N 123.879 123.879 126.262 -2.383 RESID 8 (A): HA 4.330 4.330 4.534 -0.204 RESID 8 (A): CA 52.823 52.823 51.665 1.158 RESID 8 (A): H 8.237 8.237 8.220 0.017 RESID 9 (S): N 113.817 113.817 114.489 -0.672 RESID 9 (S): HA 4.419 4.419 4.015 0.404 RESID 9 (S): CA 58.492 58.492 57.931 0.561 RESID 9 (S): CB 63.935 63.935 63.467 0.468 RESID 9 (S): H 8.099 8.099 8.657 -0.558 RESID 10 (L): N 123.133 123.133 118.624 4.509 RESID 10 (L): HA 4.399 4.399 3.253 1.146 RESID 10 (L): CA 55.195 55.195 54.525 0.670 RESID 10 (L): CB 42.714 42.714 40.342 2.372 RESID 10 (L): H 8.114 8.114 8.277 -0.163 RESID 11 (R): CB 30.731 30.731 31.109 -0.378 RESID 12 (L): N 122.998 122.998 120.322 2.676 RESID 12 (L): HA 4.306 4.306 4.750 -0.444 RESID 12 (L): CA 54.873 54.873 55.166 -0.293 RESID 12 (L): CB 43.704 43.704 44.064 -0.360 RESID 12 (L): H 8.141 8.141 7.795 0.346 RESID 13 (G): N 111.089 111.089 109.978 1.111 RESID 13 (G): CA 44.968 44.968 45.521 -0.553 RESID 13 (G): H 8.627 8.627 8.516 0.111 RESID 15 (S): HA 4.240 4.240 3.982 0.258 RESID 15 (S): CA 61.428 61.428 61.633 -0.205 RESID 15 (S): CB 62.737 62.737 62.356 0.381 RESID 16 (E): N 122.404 122.404 120.427 1.977 RESID 16 (E): HA 4.340 4.340 4.108 0.232 RESID 16 (E): CA 58.981 58.981 59.724 -0.743 RESID 16 (E): CB 30.172 30.172 28.902 1.270 RESID 16 (E): H 8.115 8.115 8.970 -0.855 RESID 17 (Y): N 118.570 118.570 119.117 -0.547 RESID 17 (Y): HA 4.293 4.293 4.172 0.121 RESID 17 (Y): CA 61.614 61.614 61.966 -0.352 RESID 17 (Y): CB 38.526 38.526 38.287 0.239 RESID 17 (Y): H 8.377 8.377 8.221 0.156 RESID 18 (S): N 115.078 115.078 115.318 -0.240 RESID 18 (S): H 8.494 8.494 8.635 -0.141 RESID 19 (R): N 121.567 121.567 122.242 -0.675 RESID 19 (R): HA 4.112 4.112 4.211 -0.099 RESID 19 (R): CA 59.757 59.757 58.515 1.242 RESID 19 (R): CB 30.477 30.477 29.796 0.681 RESID 19 (R): H 7.886 7.886 7.621 0.265 RESID 20 (I): N 118.478 118.478 121.034 -2.556 RESID 20 (I): HA 3.723 3.723 3.518 0.205 RESID 20 (I): CA 65.645 65.645 64.221 1.424 RESID 20 (I): CB 32.114 32.114 38.065 -5.951 RESID 20 (I): H 8.341 8.341 7.924 0.417 RESID 21 (S): N 113.845 113.845 115.286 -1.441 RESID 21 (S): H 8.255 8.255 8.513 -0.258 RESID 22 (N): N 117.652 117.652 120.102 -2.450 RESID 22 (N): HA 4.434 4.434 4.492 -0.058 RESID 22 (N): CA 56.923 56.923 55.421 1.502 RESID 22 (N): CB 38.935 38.935 38.425 0.510 RESID 22 (N): H 7.857 7.857 8.182 -0.325 RESID 23 (L): N 118.126 118.126 120.567 -2.441 RESID 23 (L): HA 4.288 4.288 4.192 0.096 RESID 23 (L): CA 58.577 58.577 58.348 0.229 RESID 23 (L): CB 42.525 42.525 41.626 0.900 RESID 23 (L): H 7.610 7.610 7.415 0.195 RESID 24 (I): N 117.736 117.736 118.616 -0.880 RESID 24 (I): HA 3.773 3.773 3.908 -0.135 RESID 24 (I): CA 65.455 65.455 63.878 1.577 RESID 24 (I): CB 37.900 37.900 37.810 0.090 RESID 24 (I): H 8.258 8.258 7.388 0.870 RESID 25 (V): N 119.556 119.556 119.963 -0.407 RESID 25 (V): HA 3.402 3.402 3.736 -0.334 RESID 25 (V): CA 67.537 67.537 66.280 1.257 RESID 25 (V): CB 31.726 31.726 31.123 0.603 RESID 25 (V): H 8.409 8.409 7.263 1.146 RESID 26 (L): N 117.511 117.511 120.882 -3.371 RESID 26 (L): HA 4.032 4.032 3.909 0.123 RESID 26 (L): CA 58.304 58.304 58.755 -0.451 RESID 26 (L): CB 41.644 41.644 41.712 -0.068 RESID 26 (L): H 8.220 8.220 8.761 -0.541 RESID 27 (H): N 117.057 117.057 117.373 -0.316 RESID 27 (H): HA 4.199 4.199 4.244 -0.045 RESID 27 (H): CA 59.308 59.308 59.766 -0.458 RESID 27 (H): CB 28.652 28.652 30.286 -1.634 RESID 27 (H): H 7.864 7.864 8.513 -0.649 RESID 28 (L): N 117.549 117.549 120.074 -2.525 RESID 28 (L): HA 3.771 3.771 4.063 -0.292 RESID 28 (L): CA 57.922 57.922 57.903 0.019 RESID 28 (L): CB 41.733 41.733 41.499 0.234 RESID 28 (L): H 8.354 8.354 8.015 0.339 RESID 29 (R): N 118.201 118.201 117.678 0.523 RESID 29 (R): HA 4.055 4.055 3.954 0.101 RESID 29 (R): CA 59.387 59.387 59.369 0.018 RESID 29 (R): CB 29.812 29.812 29.595 0.217 RESID 29 (R): H 8.385 8.385 8.444 -0.059 RESID 30 (K): N 120.113 120.113 119.871 0.242 RESID 30 (K): HA 4.075 4.075 4.030 0.045 RESID 30 (K): CA 59.187 59.187 59.064 0.123 RESID 30 (K): CB 31.976 31.976 32.258 -0.282 RESID 30 (K): H 7.555 7.555 7.433 0.122 RESID 31 (V): N 117.349 117.349 119.672 -2.323 RESID 31 (V): HA 3.606 3.606 3.516 0.090 RESID 31 (V): CA 65.902 65.902 67.014 -1.113 RESID 31 (V): CB 31.775 31.775 31.535 0.240 RESID 31 (V): H 7.879 7.879 7.948 -0.069 RESID 32 (E): N 118.505 118.505 118.990 -0.485 RESID 32 (E): HA 4.010 4.010 4.056 -0.046 RESID 32 (E): CA 59.206 59.206 59.038 0.168 RESID 32 (E): CB 29.933 29.933 28.993 0.940 RESID 32 (E): H 7.877 7.877 8.728 -0.851 RESID 33 (E): N 116.178 116.178 119.881 -3.703 RESID 33 (E): HA 4.188 4.188 4.181 0.007 RESID 33 (E): CA 58.100 58.100 58.572 -0.471 RESID 33 (E): CB 30.425 30.425 29.667 0.758 RESID 33 (E): H 7.659 7.659 7.630 0.029 RESID 34 (E): N 116.782 116.782 119.020 -2.238 RESID 34 (E): HA 4.349 4.349 4.164 0.185 RESID 34 (E): CA 57.185 57.185 58.558 -1.373 RESID 34 (E): CB 30.522 30.522 30.456 0.066 RESID 34 (E): H 7.901 7.901 7.918 -0.017 RESID 35 (E): N 117.786 117.786 116.471 1.315 RESID 35 (E): HA 4.354 4.354 4.338 0.016 RESID 35 (E): CA 56.673 56.673 56.227 0.446 RESID 35 (E): CB 30.065 30.065 30.909 -0.844 RESID 35 (E): H 8.187 8.187 8.076 0.111 RESID 36 (D): N 118.476 118.476 118.022 0.454 RESID 36 (D): HA 4.608 4.608 4.286 0.322 RESID 36 (D): CA 55.003 55.003 56.380 -1.377 RESID 36 (D): CB 40.870 40.870 39.435 1.435 RESID 36 (D): H 8.263 8.263 8.337 -0.074 RESID 37 (E): N 118.708 118.708 119.535 -0.827 RESID 37 (E): HA 4.300 4.300 4.151 0.149 RESID 37 (E): CA 56.778 56.778 57.599 -0.820 RESID 37 (E): CB 30.122 30.122 29.718 0.404 RESID 37 (E): H 8.053 8.053 8.618 -0.565 RESID 38 (S): N 114.657 114.657 110.616 4.041 RESID 38 (S): HA 4.325 4.325 4.123 0.202 RESID 38 (S): CA 59.287 59.287 59.098 0.189 RESID 38 (S): CB 64.076 64.076 62.510 1.566 RESID 38 (S): H 8.153 8.153 8.387 -0.234 RESID 39 (A): N 121.405 121.405 122.129 -0.724 RESID 39 (A): HA 4.501 4.501 5.185 -0.684 RESID 39 (A): CA 52.096 52.096 51.198 0.898 RESID 39 (A): CB 21.333 21.333 20.576 0.757 RESID 39 (A): H 7.611 7.611 7.633 -0.022 RESID 41 (K): HA 4.122 4.122 4.583 -0.461 RESID 41 (K): CA 56.389 56.389 54.365 2.024 RESID 42 (R): N 123.585 123.585 125.564 -1.979 RESID 42 (R): HA 4.370 4.370 3.973 0.397 RESID 42 (R): CA 61.196 61.196 60.551 0.645 RESID 42 (R): H 8.605 8.605 8.996 -0.391 RESID 43 (S): N 113.513 113.513 114.371 -0.858 RESID 43 (S): HA 4.003 4.003 4.261 -0.258 RESID 43 (S): CA 61.082 61.082 60.958 0.124 RESID 43 (S): H 10.216 10.216 8.364 1.852 RESID 44 (E): N 122.552 122.552 123.150 -0.598 RESID 44 (E): HA 4.336 4.336 4.151 0.185 RESID 44 (E): CA 58.421 58.421 59.378 -0.957 RESID 44 (E): CB 30.159 30.159 29.401 0.758 RESID 44 (E): H 6.961 6.961 8.181 -1.220 RESID 45 (L): N 123.875 123.875 119.324 4.551 RESID 45 (L): HA 4.443 4.443 4.187 0.256 RESID 45 (L): CA 58.251 58.251 58.056 0.195 RESID 45 (L): CB 42.229 42.229 41.471 0.758 RESID 45 (L): H 8.456 8.456 7.794 0.662 RESID 46 (V): N 118.478 118.478 118.111 0.367 RESID 46 (V): HA 3.585 3.585 3.387 0.198 RESID 46 (V): CA 67.395 67.395 66.458 0.937 RESID 46 (V): H 8.341 8.341 7.378 0.963 RESID 47 (N): N 115.335 115.335 119.385 -4.050 RESID 47 (N): HA 4.463 4.463 4.373 0.090 RESID 47 (N): CA 56.459 56.459 56.525 -0.066 RESID 47 (N): CB 38.343 38.343 38.419 -0.076 RESID 47 (N): H 7.974 7.974 8.467 -0.493 RESID 48 (W): N 120.826 120.826 119.311 1.515 RESID 48 (W): HA 4.125 4.125 4.373 -0.248 RESID 48 (W): CA 62.008 62.008 59.290 2.718 RESID 48 (W): CB 27.510 27.510 28.026 -0.516 RESID 48 (W): H 8.547 8.547 8.093 0.454 RESID 49 (Y): N 120.317 120.317 122.806 -2.489 RESID 49 (Y): HA 4.595 4.595 3.469 1.126 RESID 49 (Y): CA 61.762 61.762 61.670 0.092 RESID 49 (Y): CB 38.794 38.794 37.969 0.825 RESID 49 (Y): H 8.230 8.230 6.764 1.466 RESID 50 (L): N 115.041 115.041 118.804 -3.763 RESID 50 (L): HA 3.719 3.719 3.682 0.037 RESID 50 (L): CA 57.315 57.315 57.947 -0.632 RESID 50 (L): H 8.093 8.093 8.605 -0.512 RESID 51 (K): N 115.061 115.061 117.522 -2.461 RESID 51 (K): HA 4.047 4.047 4.217 -0.170 RESID 51 (K): CA 58.137 58.137 58.167 -0.030 RESID 51 (K): CB 32.007 32.007 31.409 0.598 RESID 51 (K): H 7.506 7.506 7.839 -0.333 RESID 52 (E): N 120.591 120.591 117.205 3.386 RESID 52 (E): HA 3.848 3.848 4.278 -0.430 RESID 52 (E): CA 58.143 58.143 57.865 0.278 RESID 52 (E): CB 29.008 29.008 30.334 -1.327 RESID 52 (E): H 7.728 7.728 7.431 0.297 RESID 53 (I): N 110.048 110.048 118.000 -7.952 RESID 53 (I): HA 4.275 4.275 3.703 0.572 RESID 53 (I): CA 60.409 60.409 64.738 -4.329 RESID 53 (I): CB 37.080 37.080 37.230 -0.150 RESID 53 (I): H 7.076 7.076 8.029 -0.953 RESID 54 (E): N 122.242 122.242 119.668 2.574 RESID 54 (E): HA 4.013 4.013 4.025 -0.012 RESID 54 (E): CA 58.957 58.957 58.800 0.157 RESID 54 (E): CB 29.393 29.393 29.139 0.254 RESID 54 (E): H 7.064 7.064 8.499 -1.435 RESID 55 (S): N 111.806 111.806 112.820 -1.014 RESID 55 (S): HA 4.267 4.267 4.392 -0.125 RESID 55 (S): CA 60.147 60.147 60.313 -0.166 RESID 55 (S): CB 63.137 63.137 63.809 -0.672 RESID 55 (S): H 8.244 8.244 7.424 0.820 RESID 56 (E): N 119.222 119.222 119.651 -0.429 RESID 56 (E): HA 4.380 4.380 4.414 -0.034 RESID 56 (E): CA 56.167 56.167 56.394 -0.227 RESID 56 (E): CB 30.240 30.240 30.921 -0.681 RESID 56 (E): H 8.294 8.294 7.841 0.453 RESID 57 (I): N 119.330 119.330 124.178 -4.848 RESID 57 (I): HA 4.111 4.111 3.887 0.224 RESID 57 (I): CA 61.263 61.263 61.778 -0.515 RESID 57 (I): CB 38.655 38.655 37.016 1.639 RESID 57 (I): H 7.521 7.521 8.195 -0.674 RESID 58 (D): N 123.972 123.972 126.839 -2.867 RESID 58 (D): HA 4.823 4.823 4.603 0.220 RESID 58 (D): CA 54.359 54.359 54.134 0.225 RESID 58 (D): CB 42.306 42.306 41.870 0.436 RESID 58 (D): H 8.595 8.595 8.525 0.070 RESID 59 (S): N 111.368 111.368 115.501 -4.133 RESID 59 (S): HA 4.776 4.776 4.579 0.197 RESID 59 (S): CA 57.195 57.195 57.343 -0.147 RESID 59 (S): CB 65.948 65.948 65.230 0.718 RESID 59 (S): H 7.551 7.551 7.753 -0.202 RESID 60 (E): N 122.920 122.920 126.068 -3.148 RESID 60 (E): HA 4.079 4.079 3.900 0.179 RESID 60 (E): CA 59.547 59.547 60.294 -0.746 RESID 60 (E): CB 29.547 29.547 29.472 0.075 RESID 60 (E): H 9.019 9.019 9.136 -0.117 RESID 61 (E): N 118.001 118.001 118.458 -0.457 RESID 61 (E): HA 4.022 4.022 3.992 0.030 RESID 61 (E): CA 59.950 59.950 59.827 0.123 RESID 61 (E): CB 29.410 29.410 28.869 0.541 RESID 61 (E): H 8.704 8.704 8.929 -0.225 RESID 62 (E): N 118.849 118.849 119.467 -0.618 RESID 62 (E): HA 4.289 4.289 4.032 0.257 RESID 62 (E): CA 58.636 58.636 59.146 -0.510 RESID 62 (E): CB 30.075 30.075 29.539 0.536 RESID 62 (E): H 7.863 7.863 7.600 0.263 RESID 63 (L): N 121.567 121.567 121.540 0.027 RESID 63 (L): HA 3.976 3.976 3.984 -0.008 RESID 63 (L): CA 59.050 59.050 58.126 0.924 RESID 63 (L): CB 41.601 41.601 41.981 -0.380 RESID 63 (L): H 7.886 7.886 7.570 0.316 RESID 64 (I): N 117.805 117.805 118.402 -0.597 RESID 64 (I): HA 3.701 3.701 3.468 0.233 RESID 64 (I): CA 64.525 64.525 65.765 -1.240 RESID 64 (I): CB 37.725 37.725 37.450 0.275 RESID 64 (I): H 8.076 8.076 8.780 -0.704 RESID 65 (N): N 117.976 117.976 118.203 -0.227 RESID 65 (N): HA 4.514 4.514 4.425 0.089 RESID 65 (N): CA 56.576 56.576 56.444 0.132 RESID 65 (N): CB 38.598 38.598 38.566 0.032 RESID 65 (N): H 7.883 7.883 7.982 -0.099 RESID 66 (K): N 118.172 118.172 120.009 -1.837 RESID 66 (K): HA 4.105 4.105 3.942 0.163 RESID 66 (K): CA 58.605 58.605 59.550 -0.945 RESID 66 (K): CB 32.026 32.026 32.081 -0.055 RESID 66 (K): H 8.592 8.592 8.439 0.153 RESID 67 (K): N 120.585 120.585 118.655 1.930 RESID 67 (K): HA 3.931 3.931 4.034 -0.103 RESID 67 (K): CA 60.358 60.358 59.449 0.909 RESID 67 (K): CB 32.837 32.837 32.247 0.590 RESID 67 (K): H 8.651 8.651 8.504 0.147 RESID 68 (R): N 116.611 116.611 120.140 -3.529 RESID 68 (R): HA 4.178 4.178 4.099 0.079 RESID 68 (R): CA 59.334 59.334 59.337 -0.002 RESID 68 (R): H 8.059 8.059 7.624 0.435 RESID 69 (I): N 118.775 118.775 120.559 -1.784 RESID 69 (I): HA 3.744 3.744 3.648 0.096 RESID 69 (I): CA 65.258 65.258 65.469 -0.211 RESID 69 (I): CB 37.850 37.850 37.778 0.072 RESID 69 (I): H 7.921 7.921 8.531 -0.610 RESID 70 (I): N 118.478 118.478 120.443 -1.965 RESID 70 (I): HA 3.901 3.901 3.473 0.428 RESID 70 (I): CA 62.723 62.723 64.412 -1.689 RESID 70 (I): CB 37.267 37.267 37.694 -0.427 RESID 70 (I): H 8.341 8.341 8.307 0.034 RESID 71 (E): N 120.865 120.865 120.001 0.864 RESID 71 (E): HA 3.875 3.875 3.905 -0.030 RESID 71 (E): CA 60.748 60.748 59.957 0.791 RESID 71 (E): CB 29.448 29.448 29.469 -0.021 RESID 71 (E): H 8.360 8.360 7.722 0.638 RESID 72 (K): N 121.132 121.132 119.920 1.212 RESID 72 (K): HA 4.256 4.256 4.133 0.123 RESID 72 (K): CA 59.631 59.631 59.814 -0.183 RESID 72 (K): CB 32.296 32.296 32.602 -0.306 RESID 72 (K): H 8.057 8.057 8.165 -0.108 RESID 73 (V): N 121.358 121.358 120.129 1.229 RESID 73 (V): HA 3.735 3.735 3.658 0.077 RESID 73 (V): CA 67.502 67.502 66.906 0.595 RESID 73 (V): H 8.594 8.594 8.515 0.079 RESID 74 (I): HA 3.493 3.493 3.669 -0.176 RESID 74 (I): CA 66.150 66.150 65.501 0.649 RESID 75 (H): N 121.155 121.155 120.356 0.799 RESID 75 (H): HA 4.434 4.434 4.507 -0.073 RESID 75 (H): CA 61.126 61.126 59.137 1.989 RESID 75 (H): CB 30.587 30.587 30.030 0.557 RESID 75 (H): H 8.372 8.372 8.238 0.134 RESID 76 (R): N 120.709 120.709 119.251 1.458 RESID 76 (R): HA 4.141 4.141 4.371 -0.230 RESID 76 (R): CA 60.100 60.100 59.597 0.503 RESID 76 (R): CB 30.298 30.298 30.580 -0.282 RESID 76 (R): H 8.426 8.426 8.219 0.207 RESID 77 (L): N 120.335 120.335 119.150 1.185 RESID 77 (L): HA 4.288 4.288 4.525 -0.237 RESID 77 (L): CA 57.960 57.960 58.066 -0.106 RESID 77 (L): CB 43.583 43.583 42.252 1.331 RESID 77 (L): H 9.153 9.153 8.697 0.456 RESID 78 (T): N 112.289 112.289 108.452 3.837 RESID 78 (T): HA 4.476 4.476 4.272 0.204 RESID 78 (T): CA 64.323 64.323 64.086 0.237 RESID 78 (T): CB 69.796 69.796 69.076 0.720 RESID 78 (T): H 7.887 7.887 7.970 -0.083 RESID 79 (H): N 115.654 115.654 118.622 -2.968 RESID 79 (H): HA 4.399 4.399 4.532 -0.133 RESID 79 (H): CA 58.384 58.384 57.557 0.827 RESID 79 (H): CB 30.484 30.484 30.846 -0.362 RESID 79 (H): H 8.363 8.363 7.421 0.942 RESID 80 (Y): HA 4.725 4.725 4.302 0.423 RESID 80 (Y): CA 59.155 59.155 60.659 -1.504 RESID 80 (Y): CB 39.218 39.218 38.472 0.746 RESID 81 (D): N 115.629 115.629 116.040 -0.411 RESID 81 (D): HA 4.686 4.686 4.472 0.214 RESID 81 (D): CA 55.846 55.846 56.032 -0.187 RESID 81 (D): CB 42.154 42.154 41.357 0.797 RESID 81 (D): H 8.233 8.233 8.099 0.134 RESID 82 (H): N 109.441 109.441 116.535 -7.094 RESID 82 (H): HA 4.507 4.507 4.242 0.265 RESID 82 (H): CA 56.966 56.966 56.638 0.328 RESID 82 (H): CB 26.129 26.129 28.614 -2.485 RESID 82 (H): H 6.706 6.706 8.110 -1.404 RESID 83 (V): N 118.767 118.767 111.392 7.375 RESID 83 (V): HA 3.601 3.601 4.132 -0.531 RESID 83 (V): CA 64.878 64.878 61.724 3.154 RESID 83 (V): CB 33.854 33.854 31.394 2.460 RESID 83 (V): H 8.199 8.199 7.544 0.655 RESID 84 (L): N 114.413 114.413 123.481 -9.068 RESID 84 (L): HA 5.165 5.165 4.720 0.445 RESID 84 (L): CA 51.953 51.953 53.866 -1.913 RESID 84 (L): CB 43.851 43.851 42.410 1.442 RESID 84 (L): H 6.977 6.977 7.233 -0.256 RESID 85 (I): N 117.795 117.795 126.426 -8.631 RESID 85 (I): HA 4.272 4.272 4.171 0.101 RESID 85 (I): CA 59.708 59.708 61.120 -1.412 RESID 85 (I): H 9.010 9.010 9.269 -0.259 RESID 86 (E): N 121.674 121.674 126.022 -4.348 RESID 86 (E): HA 5.032 5.032 4.866 0.166 RESID 86 (E): CA 54.850 54.850 54.953 -0.103 RESID 86 (E): CB 30.931 30.931 32.736 -1.805 RESID 86 (E): H 8.236 8.236 8.271 -0.035 RESID 87 (L): N 124.890 124.890 123.029 1.861 RESID 87 (L): HA 4.701 4.701 4.578 0.123 RESID 87 (L): CA 54.367 54.367 54.299 0.068 RESID 87 (L): CB 43.603 43.603 42.590 1.013 RESID 87 (L): H 9.036 9.036 8.589 0.447 RESID 88 (T): N 113.845 113.845 115.035 -1.190 RESID 88 (T): HA 4.556 4.556 4.251 0.305 RESID 88 (T): CA 61.399 61.399 62.904 -1.504 RESID 88 (T): CB 70.355 70.355 69.734 0.621 RESID 88 (T): H 8.255 8.255 7.951 0.304 RESID 89 (Q): N 120.872 120.872 126.017 -5.145 RESID 89 (Q): HA 4.250 4.250 4.097 0.153 RESID 89 (Q): CA 56.846 56.846 57.242 -0.396 RESID 89 (Q): CB 29.566 29.566 28.957 0.609 RESID 89 (Q): H 8.626 8.626 8.581 0.045 RESID 90 (A): N 122.823 122.823 121.259 1.564 RESID 90 (A): HA 4.242 4.242 4.200 0.042 RESID 90 (A): CA 53.229 53.229 53.170 0.059 RESID 90 (A): CB 19.646 19.646 18.387 1.259 RESID 90 (A): H 8.243 8.243 7.393 0.850 RESID 91 (G): N 106.797 106.797 112.359 -5.562 RESID 91 (G): CA 45.693 45.693 45.434 0.259 RESID 91 (G): H 8.197 8.197 8.615 -0.418 RESID 92 (L): N 120.790 120.790 119.618 1.172 RESID 92 (L): HA 4.336 4.336 3.995 0.341 RESID 92 (L): CA 55.589 55.589 56.319 -0.730 RESID 92 (L): CB 42.484 42.484 41.548 0.936 RESID 92 (L): H 7.938 7.938 7.614 0.324 RESID 93 (K): N 119.846 119.846 119.012 0.834 RESID 93 (K): HA 4.332 4.332 4.457 -0.125 RESID 93 (K): CA 56.653 56.653 57.055 -0.402 RESID 93 (K): CB 32.891 32.891 33.171 -0.280 RESID 93 (K): H 8.239 8.239 8.215 0.024 RESID 94 (G): N 109.005 109.005 107.620 1.385 RESID 94 (G): CA 45.580 45.580 45.378 0.202 RESID 94 (G): H 8.286 8.286 8.569 -0.283 RESID 95 (S): HA 4.598 4.598 4.284 0.314 RESID 95 (S): CA 58.289 58.289 58.862 -0.573 RESID 95 (S): CB 64.031 64.031 63.565 0.466 RESID 96 (T): N 114.649 114.649 116.348 -1.699 RESID 96 (T): HA 4.439 4.439 4.464 -0.025 RESID 96 (T): CA 61.975 61.975 60.864 1.111 RESID 96 (T): CB 69.762 69.762 70.581 -0.819 RESID 96 (T): H 8.249 8.249 7.664 0.585 RESID 97 (E): N 122.313 122.313 126.389 -4.076 RESID 97 (E): HA 4.332 4.332 4.136 0.196 RESID 97 (E): CA 57.028 57.028 57.172 -0.144 RESID 97 (E): CB 30.313 30.313 30.082 0.230 RESID 97 (E): H 8.405 8.405 8.847 -0.442 RESID 98 (G): N 109.638 109.638 106.970 2.668 RESID 98 (G): CA 45.595 45.595 45.263 0.332 RESID 98 (G): H 8.444 8.444 7.686 0.758 RESID 99 (S): N 114.657 114.657 116.347 -1.690 RESID 99 (S): HA 4.495 4.495 4.683 -0.188 RESID 99 (S): CA 58.572 58.572 58.711 -0.139 RESID 99 (S): CB 63.997 63.997 64.713 -0.716 RESID 99 (S): H 8.153 8.153 8.604 -0.451 RESID 100 (E): N 121.768 121.768 121.113 0.655 RESID 100 (E): HA 4.364 4.364 4.669 -0.305 RESID 100 (E): CA 57.011 57.011 56.586 0.425 RESID 100 (E): CB 30.183 30.183 30.653 -0.470 RESID 100 (E): H 8.560 8.560 8.020 0.540 RESID 101 (S): N 115.160 115.160 114.193 0.967 RESID 101 (S): HA 4.483 4.483 4.051 0.432 RESID 101 (S): CA 58.472 58.472 58.585 -0.113 RESID 101 (S): CB 63.958 63.958 62.539 1.419 RESID 101 (S): H 8.191 8.191 8.332 -0.141 RESID 102 (Y): N 121.885 121.885 117.142 4.743 RESID 102 (Y): HA 4.582 4.582 4.563 0.019 RESID 102 (Y): CA 58.226 58.226 57.660 0.566 RESID 102 (Y): CB 38.891 38.891 38.331 0.560 RESID 102 (Y): H 8.167 8.167 7.482 0.685 RESID 103 (E): N 121.193 121.193 120.895 0.298 RESID 103 (E): HA 4.212 4.212 4.319 -0.107 RESID 103 (E): CA 56.638 56.638 56.375 0.263 RESID 103 (E): CB 30.566 30.566 29.897 0.669 RESID 103 (E): H 8.208 8.208 7.624 0.584 RESID 104 (E): N 120.746 120.746 120.211 0.535 RESID 104 (E): HA 4.167 4.167 4.313 -0.146 RESID 104 (E): CA 57.330 57.330 56.059 1.271 RESID 104 (E): CB 30.352 30.352 30.347 0.005 RESID 104 (E): H 8.203 8.203 8.413 -0.210 RESID 105 (D): N 119.294 119.294 120.738 -1.444 RESID 105 (D): HA 5.111 5.111 4.851 0.260 RESID 105 (D): CA 51.730 51.730 53.786 -2.056 RESID 105 (D): CB 40.419 40.419 41.106 -0.687 RESID 105 (D): H 8.194 8.194 8.590 -0.396 RESID 106 (P): HA 4.464 4.464 4.474 -0.010 RESID 106 (P): CA 62.868 62.868 62.999 -0.131 RESID 106 (P): CB 32.475 32.475 32.548 -0.073 RESID 107 (Y): N 116.105 116.105 113.444 2.661 RESID 107 (Y): HA 4.454 4.454 4.044 0.410 RESID 107 (Y): CA 59.045 59.045 59.800 -0.755 RESID 107 (Y): CB 39.683 39.683 36.941 2.742 RESID 107 (Y): H 8.214 8.214 8.048 0.166 RESID 108 (L): N 121.358 121.358 119.354 2.004 RESID 108 (L): HA 5.462 5.462 4.783 0.679 RESID 108 (L): CA 53.489 53.489 53.694 -0.206 RESID 108 (L): CB 45.876 45.876 42.970 2.906 RESID 108 (L): H 8.594 8.594 8.219 0.375 RESID 109 (V): N 109.428 109.428 124.793 -15.365 RESID 109 (V): HA 4.733 4.733 4.934 -0.201 RESID 109 (V): CA 58.605 58.605 60.299 -1.694 RESID 109 (V): CB 36.111 36.111 36.017 0.094 RESID 109 (V): H 8.209 8.209 8.575 -0.366 RESID 110 (V): N 120.456 120.456 126.472 -6.016 RESID 110 (V): HA 4.152 4.152 4.700 -0.548 RESID 110 (V): CA 62.909 62.909 57.926 4.983 RESID 110 (V): CB 32.103 32.103 35.831 -3.728 RESID 110 (V): H 8.769 8.769 8.438 0.331 RESID 111 (N): N 125.763 125.763 124.419 1.344 RESID 111 (N): HA 4.145 4.145 5.123 -0.978 RESID 111 (N): CA 51.289 51.289 50.469 0.820 RESID 111 (N): CB 39.264 39.264 38.326 0.938 RESID 111 (N): H 8.891 8.891 8.487 0.404 RESID 112 (P): HA 4.461 4.461 4.518 -0.057 RESID 112 (P): CA 64.380 64.380 63.840 0.540 RESID 112 (P): CB 32.349 32.349 31.996 0.353 RESID 113 (N): N 113.817 113.817 114.176 -0.359 RESID 113 (N): HA 4.703 4.703 4.676 0.027 RESID 113 (N): CA 53.549 53.549 53.944 -0.395 RESID 113 (N): CB 38.945 38.945 38.977 -0.032 RESID 113 (N): H 8.099 8.099 8.143 -0.044 RESID 114 (Y): N 120.291 120.291 117.406 2.885 RESID 114 (Y): HA 4.442 4.442 4.146 0.296 RESID 114 (Y): CA 59.070 59.070 60.127 -1.057 RESID 114 (Y): CB 39.129 39.129 37.968 1.161 RESID 114 (Y): H 7.816 7.816 7.725 0.091 RESID 115 (L): N 124.140 124.140 115.764 8.376 RESID 115 (L): HA 4.214 4.214 4.596 -0.382 RESID 115 (L): CA 54.756 54.756 54.922 -0.166 RESID 115 (L): CB 42.517 42.517 42.380 0.137 RESID 115 (L): H 7.699 7.699 8.397 -0.698 RESID 116 (L): N 121.830 121.830 122.028 -0.198 RESID 116 (L): HA 4.307 4.307 4.502 -0.195 RESID 116 (L): CA 55.142 55.142 54.513 0.629 RESID 116 (L): CB 42.574 42.574 42.791 -0.217 RESID 116 (L): H 7.831 7.831 7.934 -0.103 RESID 117 (E): N 121.586 121.586 120.318 1.268 RESID 117 (E): HA 4.342 4.342 4.174 0.168 RESID 117 (E): CA 56.310 56.310 57.941 -1.631 RESID 117 (E): CB 30.930 30.930 30.224 0.706 RESID 117 (E): H 8.182 8.182 8.570 -0.388 N HA C CA CB H RESID 7 (K): 0.935 -0.188 ----- 0.796 -0.848 0.594 RESID 8 (A): -2.383 -0.204 ----- 1.158 ----- 0.017 RESID 9 (S): -0.672 0.404 ----- 0.561 0.468 -0.558 RESID 10 (L): 4.509 1.146 ----- 0.670 2.372 -0.163 RESID 11 (R): ----- ----- ----- ----- -0.378 ----- RESID 12 (L): 2.676 -0.444 ----- -0.293 -0.360 0.346 RESID 13 (G): 1.111 ----- ----- -0.553 ----- 0.111 RESID 15 (S): ----- 0.258 ----- -0.205 0.381 ----- RESID 16 (E): 1.977 0.232 ----- -0.743 1.270 -0.855 RESID 17 (Y): -0.547 0.121 ----- -0.352 0.239 0.156 RESID 18 (S): -0.240 ----- ----- ----- ----- -0.141 RESID 19 (R): -0.675 -0.099 ----- 1.242 0.681 0.265 RESID 20 (I): -2.556 0.205 ----- 1.424 -5.951 0.417 RESID 21 (S): -1.441 ----- ----- ----- ----- -0.258 RESID 22 (N): -2.450 -0.058 ----- 1.502 0.510 -0.325 RESID 23 (L): -2.441 0.096 ----- 0.229 0.900 0.195 RESID 24 (I): -0.880 -0.135 ----- 1.577 0.090 0.870 RESID 25 (V): -0.407 -0.334 ----- 1.257 0.603 1.146 RESID 26 (L): -3.371 0.123 ----- -0.451 -0.068 -0.541 RESID 27 (H): -0.316 -0.045 ----- -0.458 -1.634 -0.649 RESID 28 (L): -2.525 -0.292 ----- 0.019 0.234 0.339 RESID 29 (R): 0.523 0.101 ----- 0.018 0.217 -0.059 RESID 30 (K): 0.242 0.045 ----- 0.123 -0.282 0.122 RESID 31 (V): -2.323 0.090 ----- -1.113 0.240 -0.069 RESID 32 (E): -0.485 -0.046 ----- 0.168 0.940 -0.851 RESID 33 (E): -3.703 0.007 ----- -0.471 0.758 0.029 RESID 34 (E): -2.238 0.185 ----- -1.373 0.066 -0.017 RESID 35 (E): 1.315 0.016 ----- 0.446 -0.844 0.111 RESID 36 (D): 0.454 0.322 ----- -1.377 1.435 -0.074 RESID 37 (E): -0.827 0.149 ----- -0.820 0.404 -0.565 RESID 38 (S): 4.041 0.202 ----- 0.189 1.566 -0.234 RESID 39 (A): -0.724 -0.684 ----- 0.898 0.757 -0.022 RESID 41 (K): ----- -0.461 ----- 2.024 ----- ----- RESID 42 (R): -1.979 0.397 ----- 0.645 ----- -0.391 RESID 43 (S): -0.858 -0.258 ----- 0.124 ----- 1.852 RESID 44 (E): -0.598 0.185 ----- -0.957 0.758 -1.220 RESID 45 (L): 4.551 0.256 ----- 0.195 0.758 0.662 RESID 46 (V): 0.367 0.198 ----- 0.937 ----- 0.963 RESID 47 (N): -4.050 0.090 ----- -0.066 -0.076 -0.493 RESID 48 (W): 1.515 -0.248 ----- 2.718 -0.516 0.454 RESID 49 (Y): -2.489 1.126 ----- 0.092 0.825 1.466 RESID 50 (L): -3.763 0.037 ----- -0.632 ----- -0.512 RESID 51 (K): -2.461 -0.170 ----- -0.030 0.598 -0.333 RESID 52 (E): 3.386 -0.430 ----- 0.278 -1.327 0.297 RESID 53 (I): -7.952 0.572 ----- -4.329 -0.150 -0.953 RESID 54 (E): 2.574 -0.012 ----- 0.157 0.254 -1.435 RESID 55 (S): -1.014 -0.125 ----- -0.166 -0.672 0.820 RESID 56 (E): -0.429 -0.034 ----- -0.227 -0.681 0.453 RESID 57 (I): -4.848 0.224 ----- -0.515 1.639 -0.674 RESID 58 (D): -2.867 0.220 ----- 0.225 0.436 0.070 RESID 59 (S): -4.133 0.197 ----- -0.147 0.718 -0.202 RESID 60 (E): -3.148 0.179 ----- -0.746 0.075 -0.117 RESID 61 (E): -0.457 0.030 ----- 0.123 0.541 -0.225 RESID 62 (E): -0.618 0.257 ----- -0.510 0.536 0.263 RESID 63 (L): 0.027 -0.008 ----- 0.924 -0.380 0.316 RESID 64 (I): -0.597 0.233 ----- -1.240 0.275 -0.704 RESID 65 (N): -0.227 0.089 ----- 0.132 0.032 -0.099 RESID 66 (K): -1.837 0.163 ----- -0.945 -0.055 0.153 RESID 67 (K): 1.930 -0.103 ----- 0.909 0.590 0.147 RESID 68 (R): -3.529 0.079 ----- -0.002 ----- 0.435 RESID 69 (I): -1.784 0.096 ----- -0.211 0.072 -0.610 RESID 70 (I): -1.965 0.428 ----- -1.689 -0.427 0.034 RESID 71 (E): 0.864 -0.030 ----- 0.791 -0.021 0.638 RESID 72 (K): 1.212 0.123 ----- -0.183 -0.306 -0.108 RESID 73 (V): 1.229 0.077 ----- 0.595 ----- 0.079 RESID 74 (I): ----- -0.176 ----- 0.649 ----- ----- RESID 75 (H): 0.799 -0.073 ----- 1.989 0.557 0.134 RESID 76 (R): 1.458 -0.230 ----- 0.503 -0.282 0.207 RESID 77 (L): 1.185 -0.237 ----- -0.106 1.331 0.456 RESID 78 (T): 3.837 0.204 ----- 0.237 0.720 -0.083 RESID 79 (H): -2.968 -0.133 ----- 0.827 -0.362 0.942 RESID 80 (Y): ----- 0.423 ----- -1.504 0.746 ----- RESID 81 (D): -0.411 0.214 ----- -0.187 0.797 0.134 RESID 82 (H): -7.094 0.265 ----- 0.328 -2.485 -1.404 RESID 83 (V): 7.375 -0.531 ----- 3.154 2.460 0.655 RESID 84 (L): -9.068 0.445 ----- -1.913 1.442 -0.256 RESID 85 (I): -8.631 0.101 ----- -1.412 ----- -0.259 RESID 86 (E): -4.348 0.166 ----- -0.103 -1.805 -0.035 RESID 87 (L): 1.861 0.123 ----- 0.068 1.013 0.447 RESID 88 (T): -1.190 0.305 ----- -1.504 0.621 0.304 RESID 89 (Q): -5.145 0.153 ----- -0.396 0.609 0.045 RESID 90 (A): 1.564 0.042 ----- 0.059 1.259 0.850 RESID 91 (G): -5.562 ----- ----- 0.259 ----- -0.418 RESID 92 (L): 1.172 0.341 ----- -0.730 0.936 0.324 RESID 93 (K): 0.834 -0.125 ----- -0.402 -0.280 0.024 RESID 94 (G): 1.385 ----- ----- 0.202 ----- -0.283 RESID 95 (S): ----- 0.314 ----- -0.573 0.466 ----- RESID 96 (T): -1.699 -0.025 ----- 1.111 -0.819 0.585 RESID 97 (E): -4.076 0.196 ----- -0.144 0.230 -0.442 RESID 98 (G): 2.668 ----- ----- 0.332 ----- 0.758 RESID 99 (S): -1.690 -0.188 ----- -0.139 -0.716 -0.451 RESID 100 (E): 0.655 -0.305 ----- 0.425 -0.470 0.540 RESID 101 (S): 0.967 0.432 ----- -0.113 1.419 -0.141 RESID 102 (Y): 4.743 0.019 ----- 0.566 0.560 0.685 RESID 103 (E): 0.298 -0.107 ----- 0.263 0.669 0.584 RESID 104 (E): 0.535 -0.146 ----- 1.271 0.005 -0.210 RESID 105 (D): -1.444 0.260 ----- -2.056 -0.687 -0.396 RESID 106 (P): ----- -0.010 ----- -0.131 -0.073 ----- RESID 107 (Y): 2.661 0.410 ----- -0.755 2.742 0.166 RESID 108 (L): 2.004 0.679 ----- -0.206 2.906 0.375 RESID 109 (V): -15.365 -0.201 ----- -1.694 0.094 -0.366 RESID 110 (V): -6.016 -0.548 ----- 4.983 -3.728 0.331 RESID 111 (N): 1.344 -0.978 ----- 0.820 0.938 0.404 RESID 112 (P): ----- -0.057 ----- 0.540 0.353 ----- RESID 113 (N): -0.359 0.027 ----- -0.395 -0.032 -0.044 RESID 114 (Y): 2.885 0.296 ----- -1.057 1.161 0.091 RESID 115 (L): 8.376 -0.382 ----- -0.166 0.137 -0.698 RESID 116 (L): -0.198 -0.195 ----- 0.629 -0.217 -0.103 RESID 117 (E): 1.268 0.168 ----- -1.631 0.706 -0.388 DATA CS_STAT_INFO N RMS: 3.397 ppm Count: 101 Average Difference: 0.720 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 111 Average Difference: -0.076 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 107 Average Difference: -0.036 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 94 Average Difference: -0.213 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 101 Average Difference: -0.034 +/- 0.553 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.623 -0.176 RESID 6 (P): CA 63.227 63.227 62.489 0.738 RESID 6 (P): CB 32.087 32.087 33.014 -0.927 RESID 7 (K): N 120.550 120.550 122.166 -1.616 RESID 7 (K): HA 4.270 4.270 4.388 -0.118 RESID 7 (K): CA 56.677 56.677 55.873 0.803 RESID 7 (K): CB 33.058 33.058 32.995 0.063 RESID 7 (K): H 8.324 8.324 8.394 -0.070 RESID 8 (A): N 123.879 123.879 127.862 -3.983 RESID 8 (A): HA 4.330 4.330 4.625 -0.295 RESID 8 (A): CA 52.823 52.823 51.472 1.351 RESID 8 (A): H 8.237 8.237 8.475 -0.238 RESID 9 (S): N 113.817 113.817 118.777 -4.960 RESID 9 (S): HA 4.419 4.419 4.538 -0.119 RESID 9 (S): CA 58.492 58.492 57.904 0.588 RESID 9 (S): CB 63.935 63.935 63.892 0.043 RESID 9 (S): H 8.099 8.099 8.486 -0.387 RESID 10 (L): N 123.133 123.133 120.402 2.731 RESID 10 (L): HA 4.399 4.399 4.426 -0.027 RESID 10 (L): CA 55.195 55.195 55.154 0.041 RESID 10 (L): CB 42.714 42.714 41.989 0.725 RESID 10 (L): H 8.114 8.114 8.220 -0.106 RESID 11 (R): CB 30.731 30.731 29.166 1.565 RESID 12 (L): N 122.998 122.998 125.991 -2.993 RESID 12 (L): HA 4.306 4.306 4.526 -0.220 RESID 12 (L): CA 54.873 54.873 56.174 -1.301 RESID 12 (L): CB 43.704 43.704 43.042 0.662 RESID 12 (L): H 8.141 8.141 8.047 0.094 RESID 13 (G): N 111.089 111.089 106.389 4.700 RESID 13 (G): CA 44.968 44.968 44.985 -0.017 RESID 13 (G): H 8.627 8.627 8.133 0.494 RESID 15 (S): HA 4.240 4.240 4.285 -0.045 RESID 15 (S): CA 61.428 61.428 62.066 -0.638 RESID 15 (S): CB 62.737 62.737 63.166 -0.429 RESID 16 (E): N 122.404 122.404 121.986 0.418 RESID 16 (E): HA 4.340 4.340 4.042 0.298 RESID 16 (E): CA 58.981 58.981 59.696 -0.715 RESID 16 (E): CB 30.172 30.172 28.932 1.240 RESID 16 (E): H 8.115 8.115 8.874 -0.759 RESID 17 (Y): N 118.570 118.570 119.492 -0.922 RESID 17 (Y): HA 4.293 4.293 4.293 0.000 RESID 17 (Y): CA 61.614 61.614 60.317 1.297 RESID 17 (Y): CB 38.526 38.526 37.946 0.580 RESID 17 (Y): H 8.377 8.377 8.074 0.303 RESID 18 (S): N 115.078 115.078 114.954 0.124 RESID 18 (S): H 8.494 8.494 8.437 0.057 RESID 19 (R): N 121.567 121.567 122.416 -0.849 RESID 19 (R): HA 4.112 4.112 4.149 -0.037 RESID 19 (R): CA 59.757 59.757 58.730 1.027 RESID 19 (R): CB 30.477 30.477 29.617 0.860 RESID 19 (R): H 7.886 7.886 7.997 -0.111 RESID 20 (I): N 118.478 118.478 119.715 -1.237 RESID 20 (I): HA 3.723 3.723 3.667 0.056 RESID 20 (I): CA 65.645 65.645 64.700 0.945 RESID 20 (I): CB 32.114 32.114 37.929 -5.815 RESID 20 (I): H 8.341 8.341 8.232 0.109 RESID 21 (S): N 113.845 113.845 115.784 -1.939 RESID 21 (S): H 8.255 8.255 8.447 -0.192 RESID 22 (N): N 117.652 117.652 120.264 -2.612 RESID 22 (N): HA 4.434 4.434 4.521 -0.087 RESID 22 (N): CA 56.923 56.923 55.887 1.036 RESID 22 (N): CB 38.935 38.935 38.834 0.101 RESID 22 (N): H 7.857 7.857 8.399 -0.542 RESID 23 (L): N 118.126 118.126 122.006 -3.880 RESID 23 (L): HA 4.288 4.288 4.220 0.068 RESID 23 (L): CA 58.577 58.577 58.315 0.262 RESID 23 (L): CB 42.525 42.525 40.994 1.531 RESID 23 (L): H 7.610 7.610 7.836 -0.226 RESID 24 (I): N 117.736 117.736 119.518 -1.782 RESID 24 (I): HA 3.773 3.773 3.670 0.103 RESID 24 (I): CA 65.455 65.455 64.638 0.817 RESID 24 (I): CB 37.900 37.900 36.896 1.004 RESID 24 (I): H 8.258 8.258 7.681 0.577 RESID 25 (V): N 119.556 119.556 117.791 1.765 RESID 25 (V): HA 3.402 3.402 3.638 -0.236 RESID 25 (V): CA 67.537 67.537 66.356 1.181 RESID 25 (V): CB 31.726 31.726 31.528 0.198 RESID 25 (V): H 8.409 8.409 7.534 0.875 RESID 26 (L): N 117.511 117.511 121.679 -4.168 RESID 26 (L): HA 4.032 4.032 3.957 0.075 RESID 26 (L): CA 58.304 58.304 58.236 0.068 RESID 26 (L): CB 41.644 41.644 41.711 -0.067 RESID 26 (L): H 8.220 8.220 8.514 -0.294 RESID 27 (H): N 117.057 117.057 118.959 -1.902 RESID 27 (H): HA 4.199 4.199 4.254 -0.055 RESID 27 (H): CA 59.308 59.308 59.964 -0.656 RESID 27 (H): CB 28.652 28.652 30.094 -1.442 RESID 27 (H): H 7.864 7.864 8.502 -0.638 RESID 28 (L): N 117.549 117.549 120.180 -2.631 RESID 28 (L): HA 3.771 3.771 3.884 -0.113 RESID 28 (L): CA 57.922 57.922 58.177 -0.255 RESID 28 (L): CB 41.733 41.733 41.636 0.097 RESID 28 (L): H 8.354 8.354 8.232 0.122 RESID 29 (R): N 118.201 118.201 118.164 0.037 RESID 29 (R): HA 4.055 4.055 3.918 0.137 RESID 29 (R): CA 59.387 59.387 59.155 0.232 RESID 29 (R): CB 29.812 29.812 29.642 0.170 RESID 29 (R): H 8.385 8.385 8.145 0.240 RESID 30 (K): N 120.113 120.113 119.994 0.119 RESID 30 (K): HA 4.075 4.075 4.081 -0.006 RESID 30 (K): CA 59.187 59.187 58.562 0.625 RESID 30 (K): CB 31.976 31.976 31.949 0.027 RESID 30 (K): H 7.555 7.555 7.805 -0.250 RESID 31 (V): N 117.349 117.349 119.593 -2.244 RESID 31 (V): HA 3.606 3.606 3.474 0.132 RESID 31 (V): CA 65.902 65.902 67.302 -1.400 RESID 31 (V): CB 31.775 31.775 31.629 0.146 RESID 31 (V): H 7.879 7.879 8.158 -0.279 RESID 32 (E): N 118.505 118.505 118.031 0.474 RESID 32 (E): HA 4.010 4.010 3.904 0.106 RESID 32 (E): CA 59.206 59.206 59.458 -0.252 RESID 32 (E): CB 29.933 29.933 28.884 1.049 RESID 32 (E): H 7.877 7.877 8.232 -0.355 RESID 33 (E): N 116.178 116.178 119.362 -3.184 RESID 33 (E): HA 4.188 4.188 4.176 0.012 RESID 33 (E): CA 58.100 58.100 58.461 -0.361 RESID 33 (E): CB 30.425 30.425 29.575 0.850 RESID 33 (E): H 7.659 7.659 7.592 0.067 RESID 34 (E): N 116.782 116.782 118.941 -2.159 RESID 34 (E): HA 4.349 4.349 4.210 0.139 RESID 34 (E): CA 57.185 57.185 58.312 -1.127 RESID 34 (E): CB 30.522 30.522 30.688 -0.166 RESID 34 (E): H 7.901 7.901 7.875 0.026 RESID 35 (E): N 117.786 117.786 117.698 0.088 RESID 35 (E): HA 4.354 4.354 4.378 -0.024 RESID 35 (E): CA 56.673 56.673 56.129 0.544 RESID 35 (E): CB 30.065 30.065 30.246 -0.181 RESID 35 (E): H 8.187 8.187 7.974 0.213 RESID 36 (D): N 118.476 118.476 116.963 1.513 RESID 36 (D): HA 4.608 4.608 4.374 0.234 RESID 36 (D): CA 55.003 55.003 56.465 -1.462 RESID 36 (D): CB 40.870 40.870 39.689 1.181 RESID 36 (D): H 8.263 8.263 7.922 0.341 RESID 37 (E): N 118.708 118.708 118.721 -0.013 RESID 37 (E): HA 4.300 4.300 4.487 -0.187 RESID 37 (E): CA 56.778 56.778 55.362 1.416 RESID 37 (E): CB 30.122 30.122 30.706 -0.584 RESID 37 (E): H 8.053 8.053 8.003 0.050 RESID 38 (S): N 114.657 114.657 117.280 -2.623 RESID 38 (S): HA 4.325 4.325 4.114 0.211 RESID 38 (S): CA 59.287 59.287 60.427 -1.140 RESID 38 (S): CB 64.076 64.076 63.541 0.535 RESID 38 (S): H 8.153 8.153 8.534 -0.381 RESID 39 (A): N 121.405 121.405 123.656 -2.251 RESID 39 (A): HA 4.501 4.501 4.617 -0.116 RESID 39 (A): CA 52.096 52.096 51.795 0.301 RESID 39 (A): CB 21.333 21.333 18.622 2.711 RESID 39 (A): H 7.611 7.611 7.528 0.083 RESID 41 (K): HA 4.122 4.122 4.567 -0.445 RESID 41 (K): CA 56.389 56.389 56.059 0.330 RESID 42 (R): N 123.585 123.585 125.309 -1.724 RESID 42 (R): HA 4.370 4.370 4.062 0.308 RESID 42 (R): CA 61.196 61.196 59.866 1.330 RESID 42 (R): H 8.605 8.605 8.959 -0.354 RESID 43 (S): N 113.513 113.513 115.175 -1.662 RESID 43 (S): HA 4.003 4.003 4.167 -0.164 RESID 43 (S): CA 61.082 61.082 61.463 -0.381 RESID 43 (S): H 10.216 10.216 8.532 1.684 RESID 44 (E): N 122.552 122.552 121.319 1.233 RESID 44 (E): HA 4.336 4.336 4.203 0.133 RESID 44 (E): CA 58.421 58.421 59.176 -0.755 RESID 44 (E): CB 30.159 30.159 29.356 0.803 RESID 44 (E): H 6.961 6.961 8.725 -1.764 RESID 45 (L): N 123.875 123.875 120.841 3.034 RESID 45 (L): HA 4.443 4.443 4.027 0.416 RESID 45 (L): CA 58.251 58.251 57.765 0.486 RESID 45 (L): CB 42.229 42.229 41.927 0.302 RESID 45 (L): H 8.456 8.456 7.310 1.146 RESID 46 (V): N 118.478 118.478 117.604 0.874 RESID 46 (V): HA 3.585 3.585 3.483 0.102 RESID 46 (V): CA 67.395 67.395 65.650 1.745 RESID 46 (V): H 8.341 8.341 7.471 0.870 RESID 47 (N): N 115.335 115.335 119.666 -4.331 RESID 47 (N): HA 4.463 4.463 4.447 0.016 RESID 47 (N): CA 56.459 56.459 56.405 0.054 RESID 47 (N): CB 38.343 38.343 38.506 -0.163 RESID 47 (N): H 7.974 7.974 8.379 -0.405 RESID 48 (W): N 120.826 120.826 119.761 1.065 RESID 48 (W): HA 4.125 4.125 4.318 -0.193 RESID 48 (W): CA 62.008 62.008 59.358 2.650 RESID 48 (W): CB 27.510 27.510 28.348 -0.838 RESID 48 (W): H 8.547 8.547 8.182 0.365 RESID 49 (Y): N 120.317 120.317 122.706 -2.389 RESID 49 (Y): HA 4.595 4.595 3.268 1.327 RESID 49 (Y): CA 61.762 61.762 61.552 0.210 RESID 49 (Y): CB 38.794 38.794 37.807 0.987 RESID 49 (Y): H 8.230 8.230 6.791 1.439 RESID 50 (L): N 115.041 115.041 118.576 -3.535 RESID 50 (L): HA 3.719 3.719 3.632 0.087 RESID 50 (L): CA 57.315 57.315 57.877 -0.562 RESID 50 (L): H 8.093 8.093 8.180 -0.087 RESID 51 (K): N 115.061 115.061 118.126 -3.065 RESID 51 (K): HA 4.047 4.047 4.280 -0.233 RESID 51 (K): CA 58.137 58.137 58.557 -0.420 RESID 51 (K): CB 32.007 32.007 31.896 0.111 RESID 51 (K): H 7.506 7.506 7.600 -0.094 RESID 52 (E): N 120.591 120.591 117.206 3.385 RESID 52 (E): HA 3.848 3.848 4.258 -0.410 RESID 52 (E): CA 58.143 58.143 58.011 0.133 RESID 52 (E): CB 29.008 29.008 30.415 -1.407 RESID 52 (E): H 7.728 7.728 7.622 0.106 RESID 53 (I): N 110.048 110.048 116.238 -6.190 RESID 53 (I): HA 4.275 4.275 3.941 0.334 RESID 53 (I): CA 60.409 60.409 64.078 -3.669 RESID 53 (I): CB 37.080 37.080 37.406 -0.326 RESID 53 (I): H 7.076 7.076 8.246 -1.170 RESID 54 (E): N 122.242 122.242 119.817 2.425 RESID 54 (E): HA 4.013 4.013 3.930 0.083 RESID 54 (E): CA 58.957 58.957 58.896 0.061 RESID 54 (E): CB 29.393 29.393 28.920 0.473 RESID 54 (E): H 7.064 7.064 8.187 -1.123 RESID 55 (S): N 111.806 111.806 114.503 -2.697 RESID 55 (S): HA 4.267 4.267 4.326 -0.059 RESID 55 (S): CA 60.147 60.147 60.280 -0.133 RESID 55 (S): CB 63.137 63.137 63.572 -0.435 RESID 55 (S): H 8.244 8.244 7.546 0.698 RESID 56 (E): N 119.222 119.222 118.547 0.675 RESID 56 (E): HA 4.380 4.380 4.447 -0.067 RESID 56 (E): CA 56.167 56.167 55.986 0.181 RESID 56 (E): CB 30.240 30.240 31.000 -0.760 RESID 56 (E): H 8.294 8.294 8.088 0.206 RESID 57 (I): N 119.330 119.330 123.367 -4.037 RESID 57 (I): HA 4.111 4.111 4.057 0.054 RESID 57 (I): CA 61.263 61.263 60.413 0.850 RESID 57 (I): CB 38.655 38.655 36.656 1.999 RESID 57 (I): H 7.521 7.521 7.546 -0.025 RESID 58 (D): N 123.972 123.972 125.729 -1.757 RESID 58 (D): HA 4.823 4.823 4.522 0.301 RESID 58 (D): CA 54.359 54.359 54.205 0.154 RESID 58 (D): CB 42.306 42.306 41.848 0.458 RESID 58 (D): H 8.595 8.595 8.409 0.186 RESID 59 (S): N 111.368 111.368 115.786 -4.418 RESID 59 (S): HA 4.776 4.776 4.639 0.137 RESID 59 (S): CA 57.195 57.195 57.071 0.124 RESID 59 (S): CB 65.948 65.948 66.274 -0.326 RESID 59 (S): H 7.551 7.551 7.572 -0.021 RESID 60 (E): N 122.920 122.920 126.139 -3.219 RESID 60 (E): HA 4.079 4.079 3.915 0.164 RESID 60 (E): CA 59.547 59.547 59.985 -0.438 RESID 60 (E): CB 29.547 29.547 29.629 -0.082 RESID 60 (E): H 9.019 9.019 9.093 -0.074 RESID 61 (E): N 118.001 118.001 118.468 -0.467 RESID 61 (E): HA 4.022 4.022 4.042 -0.020 RESID 61 (E): CA 59.950 59.950 59.385 0.565 RESID 61 (E): CB 29.410 29.410 28.780 0.630 RESID 61 (E): H 8.704 8.704 8.832 -0.128 RESID 62 (E): N 118.849 118.849 119.957 -1.108 RESID 62 (E): HA 4.289 4.289 4.030 0.259 RESID 62 (E): CA 58.636 58.636 59.429 -0.793 RESID 62 (E): CB 30.075 30.075 29.384 0.691 RESID 62 (E): H 7.863 7.863 7.595 0.268 RESID 63 (L): N 121.567 121.567 121.206 0.361 RESID 63 (L): HA 3.976 3.976 4.008 -0.032 RESID 63 (L): CA 59.050 59.050 57.754 1.296 RESID 63 (L): CB 41.601 41.601 41.903 -0.302 RESID 63 (L): H 7.886 7.886 7.502 0.384 RESID 64 (I): N 117.805 117.805 118.539 -0.734 RESID 64 (I): HA 3.701 3.701 3.515 0.186 RESID 64 (I): CA 64.525 64.525 65.754 -1.230 RESID 64 (I): CB 37.725 37.725 37.555 0.170 RESID 64 (I): H 8.076 8.076 8.331 -0.255 RESID 65 (N): N 117.976 117.976 118.547 -0.571 RESID 65 (N): HA 4.514 4.514 4.338 0.176 RESID 65 (N): CA 56.576 56.576 56.678 -0.102 RESID 65 (N): CB 38.598 38.598 38.454 0.144 RESID 65 (N): H 7.883 7.883 8.396 -0.513 RESID 66 (K): N 118.172 118.172 120.034 -1.862 RESID 66 (K): HA 4.105 4.105 3.986 0.119 RESID 66 (K): CA 58.605 58.605 59.502 -0.897 RESID 66 (K): CB 32.026 32.026 32.248 -0.222 RESID 66 (K): H 8.592 8.592 8.471 0.121 RESID 67 (K): N 120.585 120.585 119.111 1.474 RESID 67 (K): HA 3.931 3.931 4.047 -0.116 RESID 67 (K): CA 60.358 60.358 59.530 0.828 RESID 67 (K): CB 32.837 32.837 32.368 0.469 RESID 67 (K): H 8.651 8.651 7.631 1.020 RESID 68 (R): N 116.611 116.611 119.479 -2.868 RESID 68 (R): HA 4.178 4.178 4.055 0.123 RESID 68 (R): CA 59.334 59.334 59.506 -0.172 RESID 68 (R): H 8.059 8.059 7.797 0.262 RESID 69 (I): N 118.775 118.775 120.014 -1.239 RESID 69 (I): HA 3.744 3.744 3.776 -0.032 RESID 69 (I): CA 65.258 65.258 65.259 -0.001 RESID 69 (I): CB 37.850 37.850 37.841 0.009 RESID 69 (I): H 7.921 7.921 8.242 -0.321 RESID 70 (I): N 118.478 118.478 120.431 -1.953 RESID 70 (I): HA 3.901 3.901 3.563 0.338 RESID 70 (I): CA 62.723 62.723 64.403 -1.680 RESID 70 (I): CB 37.267 37.267 37.765 -0.498 RESID 70 (I): H 8.341 8.341 8.370 -0.029 RESID 71 (E): N 120.865 120.865 119.384 1.481 RESID 71 (E): HA 3.875 3.875 4.028 -0.153 RESID 71 (E): CA 60.748 60.748 59.297 1.451 RESID 71 (E): CB 29.448 29.448 29.376 0.072 RESID 71 (E): H 8.360 8.360 7.999 0.361 RESID 72 (K): N 121.132 121.132 120.708 0.424 RESID 72 (K): HA 4.256 4.256 4.129 0.127 RESID 72 (K): CA 59.631 59.631 59.963 -0.332 RESID 72 (K): CB 32.296 32.296 32.443 -0.147 RESID 72 (K): H 8.057 8.057 7.937 0.120 RESID 73 (V): N 121.358 121.358 116.365 4.993 RESID 73 (V): HA 3.735 3.735 3.806 -0.071 RESID 73 (V): CA 67.502 67.502 66.198 1.304 RESID 73 (V): H 8.594 8.594 8.431 0.163 RESID 74 (I): HA 3.493 3.493 3.711 -0.218 RESID 74 (I): CA 66.150 66.150 65.292 0.858 RESID 75 (H): N 121.155 121.155 120.915 0.240 RESID 75 (H): HA 4.434 4.434 4.562 -0.128 RESID 75 (H): CA 61.126 61.126 59.100 2.026 RESID 75 (H): CB 30.587 30.587 30.069 0.518 RESID 75 (H): H 8.372 8.372 8.389 -0.017 RESID 76 (R): N 120.709 120.709 118.652 2.057 RESID 76 (R): HA 4.141 4.141 4.266 -0.125 RESID 76 (R): CA 60.100 60.100 59.362 0.738 RESID 76 (R): CB 30.298 30.298 30.450 -0.152 RESID 76 (R): H 8.426 8.426 8.269 0.157 RESID 77 (L): N 120.335 120.335 120.359 -0.024 RESID 77 (L): HA 4.288 4.288 4.265 0.023 RESID 77 (L): CA 57.960 57.960 58.266 -0.306 RESID 77 (L): CB 43.583 43.583 42.060 1.522 RESID 77 (L): H 9.153 9.153 8.370 0.783 RESID 78 (T): N 112.289 112.289 109.424 2.865 RESID 78 (T): HA 4.476 4.476 4.284 0.192 RESID 78 (T): CA 64.323 64.323 64.496 -0.173 RESID 78 (T): CB 69.796 69.796 68.670 1.126 RESID 78 (T): H 7.887 7.887 8.183 -0.296 RESID 79 (H): N 115.654 115.654 118.350 -2.696 RESID 79 (H): HA 4.399 4.399 4.603 -0.204 RESID 79 (H): CA 58.384 58.384 57.540 0.844 RESID 79 (H): CB 30.484 30.484 30.614 -0.130 RESID 79 (H): H 8.363 8.363 7.644 0.719 RESID 80 (Y): HA 4.725 4.725 3.997 0.728 RESID 80 (Y): CA 59.155 59.155 60.827 -1.672 RESID 80 (Y): CB 39.218 39.218 38.494 0.724 RESID 81 (D): N 115.629 115.629 118.230 -2.601 RESID 81 (D): HA 4.686 4.686 4.456 0.230 RESID 81 (D): CA 55.846 55.846 56.492 -0.646 RESID 81 (D): CB 42.154 42.154 41.312 0.842 RESID 81 (D): H 8.233 8.233 8.183 0.050 RESID 82 (H): N 109.441 109.441 115.368 -5.927 RESID 82 (H): HA 4.507 4.507 4.179 0.328 RESID 82 (H): CA 56.966 56.966 57.225 -0.259 RESID 82 (H): CB 26.129 26.129 28.554 -2.425 RESID 82 (H): H 6.706 6.706 8.080 -1.374 RESID 83 (V): N 118.767 118.767 113.003 5.764 RESID 83 (V): HA 3.601 3.601 4.269 -0.668 RESID 83 (V): CA 64.878 64.878 61.646 3.232 RESID 83 (V): CB 33.854 33.854 31.701 2.153 RESID 83 (V): H 8.199 8.199 7.686 0.513 RESID 84 (L): N 114.413 114.413 118.160 -3.747 RESID 84 (L): HA 5.165 5.165 5.037 0.128 RESID 84 (L): CA 51.953 51.953 53.843 -1.890 RESID 84 (L): CB 43.851 43.851 43.282 0.569 RESID 84 (L): H 6.977 6.977 7.293 -0.316 RESID 85 (I): N 117.795 117.795 121.024 -3.229 RESID 85 (I): HA 4.272 4.272 4.432 -0.160 RESID 85 (I): CA 59.708 59.708 60.536 -0.828 RESID 85 (I): H 9.010 9.010 9.079 -0.069 RESID 86 (E): N 121.674 121.674 126.733 -5.059 RESID 86 (E): HA 5.032 5.032 5.545 -0.513 RESID 86 (E): CA 54.850 54.850 55.233 -0.384 RESID 86 (E): CB 30.931 30.931 29.869 1.062 RESID 86 (E): H 8.236 8.236 8.615 -0.379 RESID 87 (L): N 124.890 124.890 120.453 4.437 RESID 87 (L): HA 4.701 4.701 4.823 -0.122 RESID 87 (L): CA 54.367 54.367 54.910 -0.543 RESID 87 (L): CB 43.603 43.603 44.372 -0.769 RESID 87 (L): H 9.036 9.036 8.579 0.457 RESID 88 (T): N 113.845 113.845 113.479 0.366 RESID 88 (T): HA 4.556 4.556 4.333 0.223 RESID 88 (T): CA 61.399 61.399 62.768 -1.369 RESID 88 (T): CB 70.355 70.355 69.365 0.990 RESID 88 (T): H 8.255 8.255 8.790 -0.535 RESID 89 (Q): N 120.872 120.872 117.093 3.779 RESID 89 (Q): HA 4.250 4.250 4.034 0.216 RESID 89 (Q): CA 56.846 56.846 56.696 0.151 RESID 89 (Q): CB 29.566 29.566 26.260 3.306 RESID 89 (Q): H 8.626 8.626 8.543 0.083 RESID 90 (A): N 122.823 122.823 121.514 1.309 RESID 90 (A): HA 4.242 4.242 4.478 -0.236 RESID 90 (A): CA 53.229 53.229 51.287 1.942 RESID 90 (A): CB 19.646 19.646 20.160 -0.514 RESID 90 (A): H 8.243 8.243 7.436 0.807 RESID 91 (G): N 106.797 106.797 112.003 -5.206 RESID 91 (G): CA 45.693 45.693 45.751 -0.058 RESID 91 (G): H 8.197 8.197 8.817 -0.620 RESID 92 (L): N 120.790 120.790 119.396 1.394 RESID 92 (L): HA 4.336 4.336 4.267 0.069 RESID 92 (L): CA 55.589 55.589 56.696 -1.107 RESID 92 (L): CB 42.484 42.484 41.741 0.743 RESID 92 (L): H 7.938 7.938 8.158 -0.220 RESID 93 (K): N 119.846 119.846 119.352 0.494 RESID 93 (K): HA 4.332 4.332 4.432 -0.100 RESID 93 (K): CA 56.653 56.653 56.372 0.281 RESID 93 (K): CB 32.891 32.891 33.545 -0.654 RESID 93 (K): H 8.239 8.239 8.003 0.236 RESID 94 (G): N 109.005 109.005 107.684 1.321 RESID 94 (G): CA 45.580 45.580 44.725 0.855 RESID 94 (G): H 8.286 8.286 7.869 0.417 RESID 95 (S): HA 4.598 4.598 4.775 -0.177 RESID 95 (S): CA 58.289 58.289 57.806 0.483 RESID 95 (S): CB 64.031 64.031 64.820 -0.789 RESID 96 (T): N 114.649 114.649 120.384 -5.735 RESID 96 (T): HA 4.439 4.439 4.277 0.162 RESID 96 (T): CA 61.975 61.975 64.589 -2.614 RESID 96 (T): CB 69.762 69.762 69.103 0.659 RESID 96 (T): H 8.249 8.249 8.605 -0.356 RESID 97 (E): N 122.313 122.313 119.678 2.635 RESID 97 (E): HA 4.332 4.332 4.555 -0.223 RESID 97 (E): CA 57.028 57.028 56.701 0.327 RESID 97 (E): CB 30.313 30.313 30.134 0.179 RESID 97 (E): H 8.405 8.405 8.381 0.024 RESID 98 (G): N 109.638 109.638 107.032 2.606 RESID 98 (G): CA 45.595 45.595 44.841 0.754 RESID 98 (G): H 8.444 8.444 7.834 0.610 RESID 99 (S): N 114.657 114.657 114.280 0.377 RESID 99 (S): HA 4.495 4.495 4.210 0.285 RESID 99 (S): CA 58.572 58.572 59.079 -0.507 RESID 99 (S): CB 63.997 63.997 63.159 0.838 RESID 99 (S): H 8.153 8.153 8.432 -0.279 RESID 100 (E): N 121.768 121.768 124.741 -2.973 RESID 100 (E): HA 4.364 4.364 4.784 -0.420 RESID 100 (E): CA 57.011 57.011 56.717 0.294 RESID 100 (E): CB 30.183 30.183 30.845 -0.661 RESID 100 (E): H 8.560 8.560 8.586 -0.026 RESID 101 (S): N 115.160 115.160 113.523 1.637 RESID 101 (S): HA 4.483 4.483 4.109 0.374 RESID 101 (S): CA 58.472 58.472 59.390 -0.918 RESID 101 (S): CB 63.958 63.958 61.240 2.718 RESID 101 (S): H 8.191 8.191 8.654 -0.463 RESID 102 (Y): N 121.885 121.885 117.988 3.897 RESID 102 (Y): HA 4.582 4.582 4.523 0.059 RESID 102 (Y): CA 58.226 58.226 58.525 -0.299 RESID 102 (Y): CB 38.891 38.891 37.636 1.255 RESID 102 (Y): H 8.167 8.167 8.114 0.053 RESID 103 (E): N 121.193 121.193 119.464 1.729 RESID 103 (E): HA 4.212 4.212 4.238 -0.026 RESID 103 (E): CA 56.638 56.638 56.994 -0.356 RESID 103 (E): CB 30.566 30.566 29.254 1.312 RESID 103 (E): H 8.208 8.208 8.100 0.108 RESID 104 (E): N 120.746 120.746 119.036 1.710 RESID 104 (E): HA 4.167 4.167 4.448 -0.281 RESID 104 (E): CA 57.330 57.330 54.764 2.566 RESID 104 (E): CB 30.352 30.352 31.852 -1.500 RESID 104 (E): H 8.203 8.203 7.402 0.801 RESID 105 (D): N 119.294 119.294 119.938 -0.644 RESID 105 (D): HA 5.111 5.111 4.641 0.470 RESID 105 (D): CA 51.730 51.730 52.424 -0.694 RESID 105 (D): CB 40.419 40.419 40.462 -0.043 RESID 105 (D): H 8.194 8.194 8.360 -0.166 RESID 106 (P): HA 4.464 4.464 4.342 0.122 RESID 106 (P): CA 62.868 62.868 62.626 0.242 RESID 106 (P): CB 32.475 32.475 32.333 0.142 RESID 107 (Y): N 116.105 116.105 115.435 0.670 RESID 107 (Y): HA 4.454 4.454 4.418 0.036 RESID 107 (Y): CA 59.045 59.045 58.547 0.498 RESID 107 (Y): CB 39.683 39.683 40.307 -0.624 RESID 107 (Y): H 8.214 8.214 8.176 0.038 RESID 108 (L): N 121.358 121.358 122.686 -1.328 RESID 108 (L): HA 5.462 5.462 5.138 0.324 RESID 108 (L): CA 53.489 53.489 54.002 -0.513 RESID 108 (L): CB 45.876 45.876 42.778 3.098 RESID 108 (L): H 8.594 8.594 8.420 0.174 RESID 109 (V): N 109.428 109.428 125.154 -15.726 RESID 109 (V): HA 4.733 4.733 4.752 -0.019 RESID 109 (V): CA 58.605 58.605 59.386 -0.781 RESID 109 (V): CB 36.111 36.111 35.961 0.150 RESID 109 (V): H 8.209 8.209 9.152 -0.943 RESID 110 (V): N 120.456 120.456 126.097 -5.641 RESID 110 (V): HA 4.152 4.152 4.407 -0.255 RESID 110 (V): CA 62.909 62.909 59.540 3.369 RESID 110 (V): CB 32.103 32.103 35.281 -3.178 RESID 110 (V): H 8.769 8.769 8.450 0.319 RESID 111 (N): N 125.763 125.763 127.427 -1.664 RESID 111 (N): HA 4.145 4.145 4.897 -0.752 RESID 111 (N): CA 51.289 51.289 53.369 -2.080 RESID 111 (N): CB 39.264 39.264 38.642 0.621 RESID 111 (N): H 8.891 8.891 8.083 0.808 RESID 112 (P): HA 4.461 4.461 4.340 0.121 RESID 112 (P): CA 64.380 64.380 64.385 -0.005 RESID 112 (P): CB 32.349 32.349 31.584 0.764 RESID 113 (N): N 113.817 113.817 117.586 -3.769 RESID 113 (N): HA 4.703 4.703 4.572 0.131 RESID 113 (N): CA 53.549 53.549 53.525 0.024 RESID 113 (N): CB 38.945 38.945 38.763 0.182 RESID 113 (N): H 8.099 8.099 8.114 -0.015 RESID 114 (Y): N 120.291 120.291 117.894 2.397 RESID 114 (Y): HA 4.442 4.442 4.284 0.158 RESID 114 (Y): CA 59.070 59.070 58.284 0.786 RESID 114 (Y): CB 39.129 39.129 38.317 0.812 RESID 114 (Y): H 7.816 7.816 8.188 -0.372 RESID 115 (L): N 124.140 124.140 121.060 3.080 RESID 115 (L): HA 4.214 4.214 4.671 -0.457 RESID 115 (L): CA 54.756 54.756 53.196 1.560 RESID 115 (L): CB 42.517 42.517 43.699 -1.182 RESID 115 (L): H 7.699 7.699 8.017 -0.318 RESID 116 (L): N 121.830 121.830 118.716 3.114 RESID 116 (L): HA 4.307 4.307 4.363 -0.056 RESID 116 (L): CA 55.142 55.142 53.549 1.593 RESID 116 (L): CB 42.574 42.574 43.647 -1.073 RESID 116 (L): H 7.831 7.831 7.856 -0.025 RESID 117 (E): N 121.586 121.586 119.329 2.257 RESID 117 (E): HA 4.342 4.342 4.090 0.252 RESID 117 (E): CA 56.310 56.310 57.664 -1.354 RESID 117 (E): CB 30.930 30.930 29.788 1.142 RESID 117 (E): H 8.182 8.182 8.363 -0.181 N HA C CA CB H RESID 7 (K): -1.616 -0.118 ----- 0.803 0.063 -0.070 RESID 8 (A): -3.983 -0.295 ----- 1.351 ----- -0.238 RESID 9 (S): -4.960 -0.119 ----- 0.588 0.043 -0.387 RESID 10 (L): 2.731 -0.027 ----- 0.041 0.725 -0.106 RESID 11 (R): ----- ----- ----- ----- 1.565 ----- RESID 12 (L): -2.993 -0.220 ----- -1.301 0.662 0.094 RESID 13 (G): 4.700 ----- ----- -0.017 ----- 0.494 RESID 15 (S): ----- -0.045 ----- -0.638 -0.429 ----- RESID 16 (E): 0.418 0.298 ----- -0.715 1.240 -0.759 RESID 17 (Y): -0.922 0.000 ----- 1.297 0.580 0.303 RESID 18 (S): 0.124 ----- ----- ----- ----- 0.057 RESID 19 (R): -0.849 -0.037 ----- 1.027 0.860 -0.111 RESID 20 (I): -1.237 0.056 ----- 0.945 -5.815 0.109 RESID 21 (S): -1.939 ----- ----- ----- ----- -0.192 RESID 22 (N): -2.612 -0.087 ----- 1.036 0.101 -0.542 RESID 23 (L): -3.880 0.068 ----- 0.262 1.531 -0.226 RESID 24 (I): -1.782 0.103 ----- 0.817 1.004 0.577 RESID 25 (V): 1.765 -0.236 ----- 1.181 0.198 0.875 RESID 26 (L): -4.168 0.075 ----- 0.068 -0.067 -0.294 RESID 27 (H): -1.902 -0.055 ----- -0.656 -1.442 -0.638 RESID 28 (L): -2.631 -0.113 ----- -0.255 0.097 0.122 RESID 29 (R): 0.037 0.137 ----- 0.232 0.170 0.240 RESID 30 (K): 0.119 -0.006 ----- 0.625 0.027 -0.250 RESID 31 (V): -2.244 0.132 ----- -1.400 0.146 -0.279 RESID 32 (E): 0.474 0.106 ----- -0.252 1.049 -0.355 RESID 33 (E): -3.184 0.012 ----- -0.361 0.850 0.067 RESID 34 (E): -2.159 0.139 ----- -1.127 -0.166 0.026 RESID 35 (E): 0.088 -0.024 ----- 0.544 -0.181 0.213 RESID 36 (D): 1.513 0.234 ----- -1.462 1.181 0.341 RESID 37 (E): -0.013 -0.187 ----- 1.416 -0.584 0.050 RESID 38 (S): -2.623 0.211 ----- -1.140 0.535 -0.381 RESID 39 (A): -2.251 -0.116 ----- 0.301 2.711 0.083 RESID 41 (K): ----- -0.445 ----- 0.330 ----- ----- RESID 42 (R): -1.724 0.308 ----- 1.330 ----- -0.354 RESID 43 (S): -1.662 -0.164 ----- -0.381 ----- 1.684 RESID 44 (E): 1.233 0.133 ----- -0.755 0.803 -1.764 RESID 45 (L): 3.034 0.416 ----- 0.486 0.302 1.146 RESID 46 (V): 0.874 0.102 ----- 1.745 ----- 0.870 RESID 47 (N): -4.331 0.016 ----- 0.054 -0.163 -0.405 RESID 48 (W): 1.065 -0.193 ----- 2.650 -0.838 0.365 RESID 49 (Y): -2.389 1.327 ----- 0.210 0.987 1.439 RESID 50 (L): -3.535 0.087 ----- -0.562 ----- -0.087 RESID 51 (K): -3.065 -0.233 ----- -0.420 0.111 -0.094 RESID 52 (E): 3.385 -0.410 ----- 0.133 -1.407 0.106 RESID 53 (I): -6.190 0.334 ----- -3.669 -0.326 -1.170 RESID 54 (E): 2.425 0.083 ----- 0.061 0.473 -1.123 RESID 55 (S): -2.697 -0.059 ----- -0.133 -0.435 0.698 RESID 56 (E): 0.675 -0.067 ----- 0.181 -0.760 0.206 RESID 57 (I): -4.037 0.054 ----- 0.850 1.999 -0.025 RESID 58 (D): -1.757 0.301 ----- 0.154 0.458 0.186 RESID 59 (S): -4.418 0.137 ----- 0.124 -0.326 -0.021 RESID 60 (E): -3.219 0.164 ----- -0.438 -0.082 -0.074 RESID 61 (E): -0.467 -0.020 ----- 0.565 0.630 -0.128 RESID 62 (E): -1.108 0.259 ----- -0.793 0.691 0.268 RESID 63 (L): 0.361 -0.032 ----- 1.296 -0.302 0.384 RESID 64 (I): -0.734 0.186 ----- -1.230 0.170 -0.255 RESID 65 (N): -0.571 0.176 ----- -0.102 0.144 -0.513 RESID 66 (K): -1.862 0.119 ----- -0.897 -0.222 0.121 RESID 67 (K): 1.474 -0.116 ----- 0.828 0.469 1.020 RESID 68 (R): -2.868 0.123 ----- -0.172 ----- 0.262 RESID 69 (I): -1.239 -0.032 ----- -0.001 0.009 -0.321 RESID 70 (I): -1.953 0.338 ----- -1.680 -0.498 -0.029 RESID 71 (E): 1.481 -0.153 ----- 1.451 0.072 0.361 RESID 72 (K): 0.424 0.127 ----- -0.332 -0.147 0.120 RESID 73 (V): 4.993 -0.071 ----- 1.304 ----- 0.163 RESID 74 (I): ----- -0.218 ----- 0.858 ----- ----- RESID 75 (H): 0.240 -0.128 ----- 2.026 0.518 -0.017 RESID 76 (R): 2.057 -0.125 ----- 0.738 -0.152 0.157 RESID 77 (L): -0.024 0.023 ----- -0.306 1.522 0.783 RESID 78 (T): 2.865 0.192 ----- -0.173 1.126 -0.296 RESID 79 (H): -2.696 -0.204 ----- 0.844 -0.130 0.719 RESID 80 (Y): ----- 0.728 ----- -1.672 0.724 ----- RESID 81 (D): -2.601 0.230 ----- -0.646 0.842 0.050 RESID 82 (H): -5.927 0.328 ----- -0.259 -2.425 -1.374 RESID 83 (V): 5.764 -0.668 ----- 3.232 2.153 0.513 RESID 84 (L): -3.747 0.128 ----- -1.890 0.569 -0.316 RESID 85 (I): -3.229 -0.160 ----- -0.828 ----- -0.069 RESID 86 (E): -5.059 -0.513 ----- -0.384 1.062 -0.379 RESID 87 (L): 4.437 -0.122 ----- -0.543 -0.769 0.457 RESID 88 (T): 0.366 0.223 ----- -1.369 0.990 -0.535 RESID 89 (Q): 3.779 0.216 ----- 0.151 3.306 0.083 RESID 90 (A): 1.309 -0.236 ----- 1.942 -0.514 0.807 RESID 91 (G): -5.206 ----- ----- -0.058 ----- -0.620 RESID 92 (L): 1.394 0.069 ----- -1.107 0.743 -0.220 RESID 93 (K): 0.494 -0.100 ----- 0.281 -0.654 0.236 RESID 94 (G): 1.321 ----- ----- 0.855 ----- 0.417 RESID 95 (S): ----- -0.177 ----- 0.483 -0.789 ----- RESID 96 (T): -5.735 0.162 ----- -2.614 0.659 -0.356 RESID 97 (E): 2.635 -0.223 ----- 0.327 0.179 0.024 RESID 98 (G): 2.606 ----- ----- 0.754 ----- 0.610 RESID 99 (S): 0.377 0.285 ----- -0.507 0.838 -0.279 RESID 100 (E): -2.973 -0.420 ----- 0.294 -0.661 -0.026 RESID 101 (S): 1.637 0.374 ----- -0.918 2.718 -0.463 RESID 102 (Y): 3.897 0.059 ----- -0.299 1.255 0.053 RESID 103 (E): 1.729 -0.026 ----- -0.356 1.312 0.108 RESID 104 (E): 1.710 -0.281 ----- 2.566 -1.500 0.801 RESID 105 (D): -0.644 0.470 ----- -0.694 -0.043 -0.166 RESID 106 (P): ----- 0.122 ----- 0.242 0.142 ----- RESID 107 (Y): 0.670 0.036 ----- 0.498 -0.624 0.038 RESID 108 (L): -1.328 0.324 ----- -0.513 3.098 0.174 RESID 109 (V): -15.726 -0.019 ----- -0.781 0.150 -0.943 RESID 110 (V): -5.641 -0.255 ----- 3.369 -3.178 0.319 RESID 111 (N): -1.664 -0.752 ----- -2.080 0.621 0.808 RESID 112 (P): ----- 0.121 ----- -0.005 0.764 ----- RESID 113 (N): -3.769 0.131 ----- 0.024 0.182 -0.015 RESID 114 (Y): 2.397 0.158 ----- 0.786 0.812 -0.372 RESID 115 (L): 3.080 -0.457 ----- 1.560 -1.182 -0.318 RESID 116 (L): 3.114 -0.056 ----- 1.593 -1.073 -0.025 RESID 117 (E): 2.257 0.252 ----- -1.354 1.142 -0.181 DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 101 Average Difference: 0.794 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 111 Average Difference: -0.021 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 107 Average Difference: -0.095 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 94 Average Difference: -0.226 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 101 Average Difference: -0.020 +/- 0.532 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.266 0.181 RESID 6 (P): CA 63.227 63.227 63.351 -0.124 RESID 6 (P): CB 32.087 32.087 32.318 -0.231 RESID 7 (K): N 120.550 120.550 119.313 1.237 RESID 7 (K): HA 4.270 4.270 4.504 -0.234 RESID 7 (K): CA 56.677 56.677 55.151 1.526 RESID 7 (K): CB 33.058 33.058 33.758 -0.700 RESID 7 (K): H 8.324 8.324 8.053 0.271 RESID 8 (A): N 123.879 123.879 128.126 -4.247 RESID 8 (A): HA 4.330 4.330 4.257 0.073 RESID 8 (A): CA 52.823 52.823 52.143 0.680 RESID 8 (A): H 8.237 8.237 8.642 -0.405 RESID 9 (S): N 113.817 113.817 118.598 -4.781 RESID 9 (S): HA 4.419 4.419 4.334 0.085 RESID 9 (S): CA 58.492 58.492 59.286 -0.794 RESID 9 (S): CB 63.935 63.935 63.739 0.196 RESID 9 (S): H 8.099 8.099 8.273 -0.174 RESID 10 (L): N 123.133 123.133 119.627 3.506 RESID 10 (L): HA 4.399 4.399 4.570 -0.171 RESID 10 (L): CA 55.195 55.195 55.336 -0.141 RESID 10 (L): CB 42.714 42.714 40.992 1.722 RESID 10 (L): H 8.114 8.114 8.060 0.054 RESID 11 (R): CB 30.731 30.731 30.636 0.095 RESID 12 (L): N 122.998 122.998 118.325 4.673 RESID 12 (L): HA 4.306 4.306 4.627 -0.321 RESID 12 (L): CA 54.873 54.873 55.206 -0.333 RESID 12 (L): CB 43.704 43.704 43.686 0.018 RESID 12 (L): H 8.141 8.141 7.830 0.311 RESID 13 (G): N 111.089 111.089 105.839 5.250 RESID 13 (G): CA 44.968 44.968 44.582 0.386 RESID 13 (G): H 8.627 8.627 6.637 1.990 RESID 15 (S): HA 4.240 4.240 4.196 0.044 RESID 15 (S): CA 61.428 61.428 60.479 0.949 RESID 15 (S): CB 62.737 62.737 63.192 -0.455 RESID 16 (E): N 122.404 122.404 121.758 0.646 RESID 16 (E): HA 4.340 4.340 4.153 0.187 RESID 16 (E): CA 58.981 58.981 59.634 -0.653 RESID 16 (E): CB 30.172 30.172 28.923 1.249 RESID 16 (E): H 8.115 8.115 8.879 -0.764 RESID 17 (Y): N 118.570 118.570 121.231 -2.661 RESID 17 (Y): HA 4.293 4.293 4.147 0.146 RESID 17 (Y): CA 61.614 61.614 61.786 -0.172 RESID 17 (Y): CB 38.526 38.526 38.518 0.008 RESID 17 (Y): H 8.377 8.377 7.858 0.519 RESID 18 (S): N 115.078 115.078 115.147 -0.069 RESID 18 (S): H 8.494 8.494 8.034 0.460 RESID 19 (R): N 121.567 121.567 122.488 -0.921 RESID 19 (R): HA 4.112 4.112 4.168 -0.056 RESID 19 (R): CA 59.757 59.757 59.154 0.603 RESID 19 (R): CB 30.477 30.477 30.272 0.205 RESID 19 (R): H 7.886 7.886 7.479 0.407 RESID 20 (I): N 118.478 118.478 120.172 -1.694 RESID 20 (I): HA 3.723 3.723 3.358 0.365 RESID 20 (I): CA 65.645 65.645 64.878 0.767 RESID 20 (I): CB 32.114 32.114 37.954 -5.840 RESID 20 (I): H 8.341 8.341 8.396 -0.055 RESID 21 (S): N 113.845 113.845 114.629 -0.784 RESID 21 (S): H 8.255 8.255 8.317 -0.062 RESID 22 (N): N 117.652 117.652 120.742 -3.090 RESID 22 (N): HA 4.434 4.434 4.468 -0.034 RESID 22 (N): CA 56.923 56.923 55.736 1.187 RESID 22 (N): CB 38.935 38.935 38.361 0.574 RESID 22 (N): H 7.857 7.857 7.729 0.128 RESID 23 (L): N 118.126 118.126 120.331 -2.205 RESID 23 (L): HA 4.288 4.288 4.211 0.077 RESID 23 (L): CA 58.577 58.577 58.324 0.253 RESID 23 (L): CB 42.525 42.525 41.749 0.776 RESID 23 (L): H 7.610 7.610 7.520 0.090 RESID 24 (I): N 117.736 117.736 118.937 -1.201 RESID 24 (I): HA 3.773 3.773 3.674 0.099 RESID 24 (I): CA 65.455 65.455 64.038 1.417 RESID 24 (I): CB 37.900 37.900 36.721 1.179 RESID 24 (I): H 8.258 8.258 7.137 1.121 RESID 25 (V): N 119.556 119.556 117.813 1.743 RESID 25 (V): HA 3.402 3.402 3.610 -0.208 RESID 25 (V): CA 67.537 67.537 66.264 1.272 RESID 25 (V): CB 31.726 31.726 31.439 0.287 RESID 25 (V): H 8.409 8.409 7.225 1.184 RESID 26 (L): N 117.511 117.511 121.062 -3.551 RESID 26 (L): HA 4.032 4.032 3.916 0.116 RESID 26 (L): CA 58.304 58.304 58.399 -0.095 RESID 26 (L): CB 41.644 41.644 41.692 -0.048 RESID 26 (L): H 8.220 8.220 8.378 -0.158 RESID 27 (H): N 117.057 117.057 118.217 -1.160 RESID 27 (H): HA 4.199 4.199 4.294 -0.095 RESID 27 (H): CA 59.308 59.308 59.796 -0.488 RESID 27 (H): CB 28.652 28.652 30.225 -1.573 RESID 27 (H): H 7.864 7.864 8.247 -0.383 RESID 28 (L): N 117.549 117.549 120.473 -2.924 RESID 28 (L): HA 3.771 3.771 3.993 -0.222 RESID 28 (L): CA 57.922 57.922 58.184 -0.262 RESID 28 (L): CB 41.733 41.733 41.437 0.296 RESID 28 (L): H 8.354 8.354 8.288 0.066 RESID 29 (R): N 118.201 118.201 117.153 1.048 RESID 29 (R): HA 4.055 4.055 3.964 0.091 RESID 29 (R): CA 59.387 59.387 59.160 0.227 RESID 29 (R): CB 29.812 29.812 29.603 0.209 RESID 29 (R): H 8.385 8.385 8.594 -0.209 RESID 30 (K): N 120.113 120.113 120.713 -0.600 RESID 30 (K): HA 4.075 4.075 4.077 -0.002 RESID 30 (K): CA 59.187 59.187 59.050 0.137 RESID 30 (K): CB 31.976 31.976 32.097 -0.121 RESID 30 (K): H 7.555 7.555 7.763 -0.208 RESID 31 (V): N 117.349 117.349 115.636 1.713 RESID 31 (V): HA 3.606 3.606 3.778 -0.172 RESID 31 (V): CA 65.902 65.902 65.793 0.109 RESID 31 (V): CB 31.775 31.775 30.693 1.082 RESID 31 (V): H 7.879 7.879 8.047 -0.168 RESID 32 (E): N 118.505 118.505 120.270 -1.765 RESID 32 (E): HA 4.010 4.010 4.126 -0.116 RESID 32 (E): CA 59.206 59.206 59.559 -0.353 RESID 32 (E): CB 29.933 29.933 28.887 1.046 RESID 32 (E): H 7.877 7.877 8.497 -0.620 RESID 33 (E): N 116.178 116.178 119.550 -3.372 RESID 33 (E): HA 4.188 4.188 4.192 -0.004 RESID 33 (E): CA 58.100 58.100 58.601 -0.501 RESID 33 (E): CB 30.425 30.425 29.997 0.428 RESID 33 (E): H 7.659 7.659 7.745 -0.086 RESID 34 (E): N 116.782 116.782 119.484 -2.702 RESID 34 (E): HA 4.349 4.349 4.260 0.089 RESID 34 (E): CA 57.185 57.185 58.263 -1.078 RESID 34 (E): CB 30.522 30.522 29.902 0.620 RESID 34 (E): H 7.901 7.901 8.112 -0.211 RESID 35 (E): N 117.786 117.786 118.135 -0.349 RESID 35 (E): HA 4.354 4.354 4.239 0.115 RESID 35 (E): CA 56.673 56.673 56.823 -0.150 RESID 35 (E): CB 30.065 30.065 29.876 0.189 RESID 35 (E): H 8.187 8.187 8.061 0.126 RESID 36 (D): N 118.476 118.476 117.793 0.683 RESID 36 (D): HA 4.608 4.608 4.472 0.136 RESID 36 (D): CA 55.003 55.003 55.624 -0.621 RESID 36 (D): CB 40.870 40.870 39.593 1.277 RESID 36 (D): H 8.263 8.263 8.103 0.160 RESID 37 (E): N 118.708 118.708 119.374 -0.666 RESID 37 (E): HA 4.300 4.300 4.537 -0.237 RESID 37 (E): CA 56.778 56.778 55.353 1.425 RESID 37 (E): CB 30.122 30.122 31.689 -1.567 RESID 37 (E): H 8.053 8.053 7.857 0.196 RESID 38 (S): N 114.657 114.657 117.609 -2.952 RESID 38 (S): HA 4.325 4.325 4.357 -0.032 RESID 38 (S): CA 59.287 59.287 59.536 -0.249 RESID 38 (S): CB 64.076 64.076 63.599 0.477 RESID 38 (S): H 8.153 8.153 8.366 -0.213 RESID 39 (A): N 121.405 121.405 123.721 -2.316 RESID 39 (A): HA 4.501 4.501 4.957 -0.456 RESID 39 (A): CA 52.096 52.096 51.730 0.366 RESID 39 (A): CB 21.333 21.333 19.244 2.089 RESID 39 (A): H 7.611 7.611 7.741 -0.130 RESID 41 (K): HA 4.122 4.122 4.565 -0.443 RESID 41 (K): CA 56.389 56.389 55.319 1.070 RESID 42 (R): N 123.585 123.585 128.443 -4.858 RESID 42 (R): HA 4.370 4.370 4.017 0.353 RESID 42 (R): CA 61.196 61.196 59.545 1.651 RESID 42 (R): H 8.605 8.605 9.011 -0.406 RESID 43 (S): N 113.513 113.513 114.772 -1.259 RESID 43 (S): HA 4.003 4.003 4.317 -0.314 RESID 43 (S): CA 61.082 61.082 60.713 0.369 RESID 43 (S): H 10.216 10.216 8.321 1.895 RESID 44 (E): N 122.552 122.552 122.825 -0.273 RESID 44 (E): HA 4.336 4.336 4.301 0.035 RESID 44 (E): CA 58.421 58.421 58.407 0.014 RESID 44 (E): CB 30.159 30.159 29.302 0.857 RESID 44 (E): H 6.961 6.961 7.380 -0.419 RESID 45 (L): N 123.875 123.875 121.027 2.848 RESID 45 (L): HA 4.443 4.443 4.141 0.301 RESID 45 (L): CA 58.251 58.251 58.377 -0.126 RESID 45 (L): CB 42.229 42.229 41.886 0.343 RESID 45 (L): H 8.456 8.456 8.534 -0.078 RESID 46 (V): N 118.478 118.478 117.275 1.203 RESID 46 (V): HA 3.585 3.585 3.420 0.165 RESID 46 (V): CA 67.395 67.395 66.481 0.914 RESID 46 (V): H 8.341 8.341 7.511 0.830 RESID 47 (N): N 115.335 115.335 119.404 -4.069 RESID 47 (N): HA 4.463 4.463 4.423 0.040 RESID 47 (N): CA 56.459 56.459 56.280 0.179 RESID 47 (N): CB 38.343 38.343 38.370 -0.028 RESID 47 (N): H 7.974 7.974 7.732 0.242 RESID 48 (W): N 120.826 120.826 119.449 1.377 RESID 48 (W): HA 4.125 4.125 4.379 -0.254 RESID 48 (W): CA 62.008 62.008 59.265 2.743 RESID 48 (W): CB 27.510 27.510 27.987 -0.477 RESID 48 (W): H 8.547 8.547 8.188 0.359 RESID 49 (Y): N 120.317 120.317 122.752 -2.435 RESID 49 (Y): HA 4.595 4.595 3.536 1.059 RESID 49 (Y): CA 61.762 61.762 61.822 -0.060 RESID 49 (Y): CB 38.794 38.794 37.920 0.874 RESID 49 (Y): H 8.230 8.230 6.814 1.416 RESID 50 (L): N 115.041 115.041 118.790 -3.749 RESID 50 (L): HA 3.719 3.719 3.710 0.009 RESID 50 (L): CA 57.315 57.315 57.749 -0.434 RESID 50 (L): H 8.093 8.093 8.314 -0.221 RESID 51 (K): N 115.061 115.061 118.921 -3.860 RESID 51 (K): HA 4.047 4.047 4.479 -0.432 RESID 51 (K): CA 58.137 58.137 58.729 -0.592 RESID 51 (K): CB 32.007 32.007 31.868 0.139 RESID 51 (K): H 7.506 7.506 8.178 -0.672 RESID 52 (E): N 120.591 120.591 117.310 3.281 RESID 52 (E): HA 3.848 3.848 4.275 -0.427 RESID 52 (E): CA 58.143 58.143 57.867 0.276 RESID 52 (E): CB 29.008 29.008 30.297 -1.288 RESID 52 (E): H 7.728 7.728 7.576 0.152 RESID 53 (I): N 110.048 110.048 116.836 -6.788 RESID 53 (I): HA 4.275 4.275 3.836 0.439 RESID 53 (I): CA 60.409 60.409 64.255 -3.846 RESID 53 (I): CB 37.080 37.080 37.310 -0.230 RESID 53 (I): H 7.076 7.076 7.725 -0.649 RESID 54 (E): N 122.242 122.242 119.685 2.557 RESID 54 (E): HA 4.013 4.013 3.971 0.042 RESID 54 (E): CA 58.957 58.957 59.056 -0.099 RESID 54 (E): CB 29.393 29.393 28.744 0.649 RESID 54 (E): H 7.064 7.064 8.553 -1.489 RESID 55 (S): N 111.806 111.806 114.550 -2.744 RESID 55 (S): HA 4.267 4.267 4.350 -0.083 RESID 55 (S): CA 60.147 60.147 60.318 -0.171 RESID 55 (S): CB 63.137 63.137 63.671 -0.534 RESID 55 (S): H 8.244 8.244 7.569 0.675 RESID 56 (E): N 119.222 119.222 119.232 -0.010 RESID 56 (E): HA 4.380 4.380 4.421 -0.041 RESID 56 (E): CA 56.167 56.167 56.371 -0.204 RESID 56 (E): CB 30.240 30.240 30.695 -0.455 RESID 56 (E): H 8.294 8.294 7.974 0.320 RESID 57 (I): N 119.330 119.330 122.525 -3.195 RESID 57 (I): HA 4.111 4.111 3.926 0.185 RESID 57 (I): CA 61.263 61.263 61.039 0.224 RESID 57 (I): CB 38.655 38.655 35.895 2.760 RESID 57 (I): H 7.521 7.521 7.847 -0.326 RESID 58 (D): N 123.972 123.972 126.527 -2.555 RESID 58 (D): HA 4.823 4.823 4.628 0.195 RESID 58 (D): CA 54.359 54.359 53.987 0.372 RESID 58 (D): CB 42.306 42.306 42.289 0.017 RESID 58 (D): H 8.595 8.595 8.385 0.210 RESID 59 (S): N 111.368 111.368 115.684 -4.316 RESID 59 (S): HA 4.776 4.776 4.670 0.106 RESID 59 (S): CA 57.195 57.195 57.674 -0.479 RESID 59 (S): CB 65.948 65.948 65.576 0.371 RESID 59 (S): H 7.551 7.551 7.816 -0.265 RESID 60 (E): N 122.920 122.920 126.132 -3.212 RESID 60 (E): HA 4.079 4.079 3.992 0.087 RESID 60 (E): CA 59.547 59.547 59.658 -0.111 RESID 60 (E): CB 29.547 29.547 29.615 -0.068 RESID 60 (E): H 9.019 9.019 9.106 -0.087 RESID 61 (E): N 118.001 118.001 117.987 0.014 RESID 61 (E): HA 4.022 4.022 4.011 0.011 RESID 61 (E): CA 59.950 59.950 59.564 0.386 RESID 61 (E): CB 29.410 29.410 29.133 0.277 RESID 61 (E): H 8.704 8.704 8.863 -0.159 RESID 62 (E): N 118.849 118.849 119.822 -0.973 RESID 62 (E): HA 4.289 4.289 4.083 0.206 RESID 62 (E): CA 58.636 58.636 59.175 -0.539 RESID 62 (E): CB 30.075 30.075 29.415 0.660 RESID 62 (E): H 7.863 7.863 7.617 0.246 RESID 63 (L): N 121.567 121.567 121.356 0.211 RESID 63 (L): HA 3.976 3.976 4.058 -0.082 RESID 63 (L): CA 59.050 59.050 57.802 1.248 RESID 63 (L): CB 41.601 41.601 41.959 -0.358 RESID 63 (L): H 7.886 7.886 7.490 0.396 RESID 64 (I): N 117.805 117.805 119.234 -1.429 RESID 64 (I): HA 3.701 3.701 3.501 0.200 RESID 64 (I): CA 64.525 64.525 65.984 -1.459 RESID 64 (I): CB 37.725 37.725 37.478 0.247 RESID 64 (I): H 8.076 8.076 8.729 -0.653 RESID 65 (N): N 117.976 117.976 118.382 -0.406 RESID 65 (N): HA 4.514 4.514 4.382 0.132 RESID 65 (N): CA 56.576 56.576 56.676 -0.100 RESID 65 (N): CB 38.598 38.598 38.447 0.151 RESID 65 (N): H 7.883 7.883 8.303 -0.420 RESID 66 (K): N 118.172 118.172 120.257 -2.085 RESID 66 (K): HA 4.105 4.105 4.027 0.078 RESID 66 (K): CA 58.605 58.605 59.591 -0.986 RESID 66 (K): CB 32.026 32.026 32.309 -0.284 RESID 66 (K): H 8.592 8.592 8.318 0.274 RESID 67 (K): N 120.585 120.585 119.131 1.454 RESID 67 (K): HA 3.931 3.931 4.072 -0.141 RESID 67 (K): CA 60.358 60.358 59.580 0.778 RESID 67 (K): CB 32.837 32.837 32.529 0.308 RESID 67 (K): H 8.651 8.651 7.979 0.672 RESID 68 (R): N 116.611 116.611 120.366 -3.755 RESID 68 (R): HA 4.178 4.178 4.268 -0.090 RESID 68 (R): CA 59.334 59.334 58.592 0.742 RESID 68 (R): H 8.059 8.059 8.061 -0.002 RESID 69 (I): N 118.775 118.775 119.968 -1.193 RESID 69 (I): HA 3.744 3.744 3.762 -0.018 RESID 69 (I): CA 65.258 65.258 65.527 -0.269 RESID 69 (I): CB 37.850 37.850 38.030 -0.180 RESID 69 (I): H 7.921 7.921 8.137 -0.216 RESID 70 (I): N 118.478 118.478 120.649 -2.171 RESID 70 (I): HA 3.901 3.901 3.521 0.380 RESID 70 (I): CA 62.723 62.723 64.531 -1.808 RESID 70 (I): CB 37.267 37.267 37.748 -0.481 RESID 70 (I): H 8.341 8.341 8.191 0.150 RESID 71 (E): N 120.865 120.865 119.802 1.063 RESID 71 (E): HA 3.875 3.875 3.915 -0.040 RESID 71 (E): CA 60.748 60.748 59.833 0.915 RESID 71 (E): CB 29.448 29.448 29.448 0.000 RESID 71 (E): H 8.360 8.360 8.475 -0.115 RESID 72 (K): N 121.132 121.132 120.762 0.370 RESID 72 (K): HA 4.256 4.256 4.159 0.097 RESID 72 (K): CA 59.631 59.631 59.750 -0.119 RESID 72 (K): CB 32.296 32.296 32.543 -0.247 RESID 72 (K): H 8.057 8.057 7.710 0.347 RESID 73 (V): N 121.358 121.358 117.227 4.131 RESID 73 (V): HA 3.735 3.735 3.704 0.031 RESID 73 (V): CA 67.502 67.502 66.284 1.218 RESID 73 (V): H 8.594 8.594 8.437 0.157 RESID 74 (I): HA 3.493 3.493 3.651 -0.158 RESID 74 (I): CA 66.150 66.150 65.403 0.747 RESID 75 (H): N 121.155 121.155 118.933 2.222 RESID 75 (H): HA 4.434 4.434 4.317 0.117 RESID 75 (H): CA 61.126 61.126 59.742 1.383 RESID 75 (H): CB 30.587 30.587 29.947 0.640 RESID 75 (H): H 8.372 8.372 7.967 0.405 RESID 76 (R): N 120.709 120.709 119.888 0.821 RESID 76 (R): HA 4.141 4.141 4.294 -0.153 RESID 76 (R): CA 60.100 60.100 59.932 0.168 RESID 76 (R): CB 30.298 30.298 30.305 -0.007 RESID 76 (R): H 8.426 8.426 8.517 -0.091 RESID 77 (L): N 120.335 120.335 118.578 1.757 RESID 77 (L): HA 4.288 4.288 4.155 0.133 RESID 77 (L): CA 57.960 57.960 58.744 -0.784 RESID 77 (L): CB 43.583 43.583 41.512 2.071 RESID 77 (L): H 9.153 9.153 8.476 0.677 RESID 78 (T): N 112.289 112.289 113.285 -0.996 RESID 78 (T): HA 4.476 4.476 4.201 0.275 RESID 78 (T): CA 64.323 64.323 65.824 -1.501 RESID 78 (T): CB 69.796 69.796 69.178 0.618 RESID 78 (T): H 7.887 7.887 7.649 0.238 RESID 79 (H): N 115.654 115.654 121.655 -6.001 RESID 79 (H): HA 4.399 4.399 4.244 0.155 RESID 79 (H): CA 58.384 58.384 59.614 -1.230 RESID 79 (H): CB 30.484 30.484 30.003 0.481 RESID 79 (H): H 8.363 8.363 7.944 0.419 RESID 80 (Y): HA 4.725 4.725 4.184 0.541 RESID 80 (Y): CA 59.155 59.155 60.456 -1.301 RESID 80 (Y): CB 39.218 39.218 38.498 0.720 RESID 81 (D): N 115.629 115.629 116.091 -0.462 RESID 81 (D): HA 4.686 4.686 4.523 0.163 RESID 81 (D): CA 55.846 55.846 56.315 -0.469 RESID 81 (D): CB 42.154 42.154 41.910 0.244 RESID 81 (D): H 8.233 8.233 8.082 0.151 RESID 82 (H): N 109.441 109.441 116.039 -6.598 RESID 82 (H): HA 4.507 4.507 4.416 0.091 RESID 82 (H): CA 56.966 56.966 56.565 0.401 RESID 82 (H): CB 26.129 26.129 28.093 -1.964 RESID 82 (H): H 6.706 6.706 8.018 -1.312 RESID 83 (V): N 118.767 118.767 116.516 2.251 RESID 83 (V): HA 3.601 3.601 4.046 -0.445 RESID 83 (V): CA 64.878 64.878 63.072 1.806 RESID 83 (V): CB 33.854 33.854 32.656 1.198 RESID 83 (V): H 8.199 8.199 8.435 -0.236 RESID 84 (L): N 114.413 114.413 121.298 -6.885 RESID 84 (L): HA 5.165 5.165 4.640 0.525 RESID 84 (L): CA 51.953 51.953 54.508 -2.555 RESID 84 (L): CB 43.851 43.851 43.509 0.342 RESID 84 (L): H 6.977 6.977 7.310 -0.333 RESID 85 (I): N 117.795 117.795 125.578 -7.783 RESID 85 (I): HA 4.272 4.272 4.295 -0.023 RESID 85 (I): CA 59.708 59.708 60.531 -0.823 RESID 85 (I): H 9.010 9.010 9.098 -0.088 RESID 86 (E): N 121.674 121.674 126.052 -4.378 RESID 86 (E): HA 5.032 5.032 5.368 -0.336 RESID 86 (E): CA 54.850 54.850 54.485 0.365 RESID 86 (E): CB 30.931 30.931 31.576 -0.645 RESID 86 (E): H 8.236 8.236 8.423 -0.187 RESID 87 (L): N 124.890 124.890 122.309 2.581 RESID 87 (L): HA 4.701 4.701 4.681 0.020 RESID 87 (L): CA 54.367 54.367 54.665 -0.298 RESID 87 (L): CB 43.603 43.603 45.887 -2.284 RESID 87 (L): H 9.036 9.036 8.189 0.847 RESID 88 (T): N 113.845 113.845 112.889 0.956 RESID 88 (T): HA 4.556 4.556 4.422 0.134 RESID 88 (T): CA 61.399 61.399 63.056 -1.657 RESID 88 (T): CB 70.355 70.355 68.292 2.063 RESID 88 (T): H 8.255 8.255 8.812 -0.557 RESID 89 (Q): N 120.872 120.872 117.004 3.868 RESID 89 (Q): HA 4.250 4.250 4.053 0.197 RESID 89 (Q): CA 56.846 56.846 57.252 -0.406 RESID 89 (Q): CB 29.566 29.566 27.021 2.545 RESID 89 (Q): H 8.626 8.626 8.208 0.418 RESID 90 (A): N 122.823 122.823 118.664 4.159 RESID 90 (A): HA 4.242 4.242 4.670 -0.428 RESID 90 (A): CA 53.229 53.229 50.606 2.623 RESID 90 (A): CB 19.646 19.646 20.231 -0.585 RESID 90 (A): H 8.243 8.243 7.411 0.832 RESID 91 (G): N 106.797 106.797 115.295 -8.498 RESID 91 (G): CA 45.693 45.693 46.501 -0.808 RESID 91 (G): H 8.197 8.197 8.984 -0.787 RESID 92 (L): N 120.790 120.790 119.130 1.660 RESID 92 (L): HA 4.336 4.336 4.473 -0.137 RESID 92 (L): CA 55.589 55.589 55.518 0.071 RESID 92 (L): CB 42.484 42.484 41.626 0.858 RESID 92 (L): H 7.938 7.938 7.810 0.128 RESID 93 (K): N 119.846 119.846 119.538 0.308 RESID 93 (K): HA 4.332 4.332 4.481 -0.149 RESID 93 (K): CA 56.653 56.653 56.494 0.159 RESID 93 (K): CB 32.891 32.891 33.576 -0.685 RESID 93 (K): H 8.239 8.239 7.597 0.642 RESID 94 (G): N 109.005 109.005 107.893 1.112 RESID 94 (G): CA 45.580 45.580 44.794 0.786 RESID 94 (G): H 8.286 8.286 7.700 0.586 RESID 95 (S): HA 4.598 4.598 4.782 -0.184 RESID 95 (S): CA 58.289 58.289 57.628 0.661 RESID 95 (S): CB 64.031 64.031 62.963 1.068 RESID 96 (T): N 114.649 114.649 117.711 -3.062 RESID 96 (T): HA 4.439 4.439 4.400 0.039 RESID 96 (T): CA 61.975 61.975 62.383 -0.408 RESID 96 (T): CB 69.762 69.762 69.468 0.295 RESID 96 (T): H 8.249 8.249 8.337 -0.088 RESID 97 (E): N 122.313 122.313 125.980 -3.667 RESID 97 (E): HA 4.332 4.332 4.329 0.003 RESID 97 (E): CA 57.028 57.028 57.619 -0.591 RESID 97 (E): CB 30.313 30.313 29.861 0.452 RESID 97 (E): H 8.405 8.405 8.656 -0.251 RESID 98 (G): N 109.638 109.638 109.235 0.403 RESID 98 (G): CA 45.595 45.595 44.883 0.712 RESID 98 (G): H 8.444 8.444 8.423 0.021 RESID 99 (S): N 114.657 114.657 114.914 -0.257 RESID 99 (S): HA 4.495 4.495 4.485 0.010 RESID 99 (S): CA 58.572 58.572 57.058 1.514 RESID 99 (S): CB 63.997 63.997 64.281 -0.284 RESID 99 (S): H 8.153 8.153 7.786 0.367 RESID 100 (E): N 121.768 121.768 125.400 -3.632 RESID 100 (E): HA 4.364 4.364 4.131 0.233 RESID 100 (E): CA 57.011 57.011 59.003 -1.992 RESID 100 (E): CB 30.183 30.183 29.808 0.375 RESID 100 (E): H 8.560 8.560 9.061 -0.501 RESID 101 (S): N 115.160 115.160 112.029 3.131 RESID 101 (S): HA 4.483 4.483 4.057 0.426 RESID 101 (S): CA 58.472 58.472 58.658 -0.186 RESID 101 (S): CB 63.958 63.958 61.929 2.029 RESID 101 (S): H 8.191 8.191 8.401 -0.210 RESID 102 (Y): N 121.885 121.885 115.037 6.848 RESID 102 (Y): HA 4.582 4.582 4.439 0.143 RESID 102 (Y): CA 58.226 58.226 58.012 0.214 RESID 102 (Y): CB 38.891 38.891 38.479 0.412 RESID 102 (Y): H 8.167 8.167 8.091 0.076 RESID 103 (E): N 121.193 121.193 118.915 2.278 RESID 103 (E): HA 4.212 4.212 4.241 -0.029 RESID 103 (E): CA 56.638 56.638 56.551 0.087 RESID 103 (E): CB 30.566 30.566 29.743 0.823 RESID 103 (E): H 8.208 8.208 7.533 0.675 RESID 104 (E): N 120.746 120.746 120.238 0.508 RESID 104 (E): HA 4.167 4.167 4.451 -0.284 RESID 104 (E): CA 57.330 57.330 56.063 1.266 RESID 104 (E): CB 30.352 30.352 30.443 -0.091 RESID 104 (E): H 8.203 8.203 8.501 -0.298 RESID 105 (D): N 119.294 119.294 122.503 -3.209 RESID 105 (D): HA 5.111 5.111 5.111 0.000 RESID 105 (D): CA 51.730 51.730 52.329 -0.599 RESID 105 (D): CB 40.419 40.419 42.398 -1.980 RESID 105 (D): H 8.194 8.194 8.198 -0.004 RESID 106 (P): HA 4.464 4.464 4.777 -0.313 RESID 106 (P): CA 62.868 62.868 62.336 0.532 RESID 106 (P): CB 32.475 32.475 33.017 -0.541 RESID 107 (Y): N 116.105 116.105 118.548 -2.443 RESID 107 (Y): HA 4.454 4.454 4.891 -0.437 RESID 107 (Y): CA 59.045 59.045 56.114 2.931 RESID 107 (Y): CB 39.683 39.683 40.770 -1.087 RESID 107 (Y): H 8.214 8.214 9.021 -0.807 RESID 108 (L): N 121.358 121.358 126.839 -5.481 RESID 108 (L): HA 5.462 5.462 5.289 0.173 RESID 108 (L): CA 53.489 53.489 53.621 -0.133 RESID 108 (L): CB 45.876 45.876 43.534 2.342 RESID 108 (L): H 8.594 8.594 8.720 -0.126 RESID 109 (V): N 109.428 109.428 122.309 -12.881 RESID 109 (V): HA 4.733 4.733 4.844 -0.111 RESID 109 (V): CA 58.605 58.605 59.898 -1.293 RESID 109 (V): CB 36.111 36.111 36.511 -0.400 RESID 109 (V): H 8.209 8.209 8.846 -0.637 RESID 110 (V): N 120.456 120.456 126.222 -5.766 RESID 110 (V): HA 4.152 4.152 4.519 -0.367 RESID 110 (V): CA 62.909 62.909 61.252 1.657 RESID 110 (V): CB 32.103 32.103 33.298 -1.195 RESID 110 (V): H 8.769 8.769 8.117 0.652 RESID 111 (N): N 125.763 125.763 126.982 -1.219 RESID 111 (N): HA 4.145 4.145 5.204 -1.059 RESID 111 (N): CA 51.289 51.289 52.325 -1.036 RESID 111 (N): CB 39.264 39.264 39.184 0.080 RESID 111 (N): H 8.891 8.891 8.666 0.225 RESID 112 (P): HA 4.461 4.461 4.477 -0.016 RESID 112 (P): CA 64.380 64.380 62.844 1.536 RESID 112 (P): CB 32.349 32.349 32.150 0.199 RESID 113 (N): N 113.817 113.817 116.269 -2.452 RESID 113 (N): HA 4.703 4.703 4.419 0.284 RESID 113 (N): CA 53.549 53.549 53.516 0.033 RESID 113 (N): CB 38.945 38.945 37.269 1.676 RESID 113 (N): H 8.099 8.099 8.179 -0.080 RESID 114 (Y): N 120.291 120.291 118.487 1.804 RESID 114 (Y): HA 4.442 4.442 4.283 0.159 RESID 114 (Y): CA 59.070 59.070 59.291 -0.221 RESID 114 (Y): CB 39.129 39.129 38.965 0.164 RESID 114 (Y): H 7.816 7.816 8.088 -0.272 RESID 115 (L): N 124.140 124.140 125.916 -1.776 RESID 115 (L): HA 4.214 4.214 4.513 -0.299 RESID 115 (L): CA 54.756 54.756 54.321 0.435 RESID 115 (L): CB 42.517 42.517 42.059 0.458 RESID 115 (L): H 7.699 7.699 8.068 -0.369 RESID 116 (L): N 121.830 121.830 117.382 4.448 RESID 116 (L): HA 4.307 4.307 4.246 0.061 RESID 116 (L): CA 55.142 55.142 55.507 -0.365 RESID 116 (L): CB 42.574 42.574 42.121 0.453 RESID 116 (L): H 7.831 7.831 8.112 -0.281 RESID 117 (E): N 121.586 121.586 123.601 -2.015 RESID 117 (E): HA 4.342 4.342 4.463 -0.121 RESID 117 (E): CA 56.310 56.310 56.252 0.059 RESID 117 (E): CB 30.930 30.930 30.931 -0.001 RESID 117 (E): H 8.182 8.182 8.696 -0.514 N HA C CA CB H RESID 7 (K): 1.237 -0.234 ----- 1.526 -0.700 0.271 RESID 8 (A): -4.247 0.073 ----- 0.680 ----- -0.405 RESID 9 (S): -4.781 0.085 ----- -0.794 0.196 -0.174 RESID 10 (L): 3.506 -0.171 ----- -0.141 1.722 0.054 RESID 11 (R): ----- ----- ----- ----- 0.095 ----- RESID 12 (L): 4.673 -0.321 ----- -0.333 0.018 0.311 RESID 13 (G): 5.250 ----- ----- 0.386 ----- 1.990 RESID 15 (S): ----- 0.044 ----- 0.949 -0.455 ----- RESID 16 (E): 0.646 0.187 ----- -0.653 1.249 -0.764 RESID 17 (Y): -2.661 0.146 ----- -0.172 0.008 0.519 RESID 18 (S): -0.069 ----- ----- ----- ----- 0.460 RESID 19 (R): -0.921 -0.056 ----- 0.603 0.205 0.407 RESID 20 (I): -1.694 0.365 ----- 0.767 -5.840 -0.055 RESID 21 (S): -0.784 ----- ----- ----- ----- -0.062 RESID 22 (N): -3.090 -0.034 ----- 1.187 0.574 0.128 RESID 23 (L): -2.205 0.077 ----- 0.253 0.776 0.090 RESID 24 (I): -1.201 0.099 ----- 1.417 1.179 1.121 RESID 25 (V): 1.743 -0.208 ----- 1.272 0.287 1.184 RESID 26 (L): -3.551 0.116 ----- -0.095 -0.048 -0.158 RESID 27 (H): -1.160 -0.095 ----- -0.488 -1.573 -0.383 RESID 28 (L): -2.924 -0.222 ----- -0.262 0.296 0.066 RESID 29 (R): 1.048 0.091 ----- 0.227 0.209 -0.209 RESID 30 (K): -0.600 -0.002 ----- 0.137 -0.121 -0.208 RESID 31 (V): 1.713 -0.172 ----- 0.109 1.082 -0.168 RESID 32 (E): -1.765 -0.116 ----- -0.353 1.046 -0.620 RESID 33 (E): -3.372 -0.004 ----- -0.501 0.428 -0.086 RESID 34 (E): -2.702 0.089 ----- -1.078 0.620 -0.211 RESID 35 (E): -0.349 0.115 ----- -0.150 0.189 0.126 RESID 36 (D): 0.683 0.136 ----- -0.621 1.277 0.160 RESID 37 (E): -0.666 -0.237 ----- 1.425 -1.567 0.196 RESID 38 (S): -2.952 -0.032 ----- -0.249 0.477 -0.213 RESID 39 (A): -2.316 -0.456 ----- 0.366 2.089 -0.130 RESID 41 (K): ----- -0.443 ----- 1.070 ----- ----- RESID 42 (R): -4.858 0.353 ----- 1.651 ----- -0.406 RESID 43 (S): -1.259 -0.314 ----- 0.369 ----- 1.895 RESID 44 (E): -0.273 0.035 ----- 0.014 0.857 -0.419 RESID 45 (L): 2.848 0.301 ----- -0.126 0.343 -0.078 RESID 46 (V): 1.203 0.165 ----- 0.914 ----- 0.830 RESID 47 (N): -4.069 0.040 ----- 0.179 -0.028 0.242 RESID 48 (W): 1.377 -0.254 ----- 2.743 -0.477 0.359 RESID 49 (Y): -2.435 1.059 ----- -0.060 0.874 1.416 RESID 50 (L): -3.749 0.009 ----- -0.434 ----- -0.221 RESID 51 (K): -3.860 -0.432 ----- -0.592 0.139 -0.672 RESID 52 (E): 3.281 -0.427 ----- 0.276 -1.288 0.152 RESID 53 (I): -6.788 0.439 ----- -3.846 -0.230 -0.649 RESID 54 (E): 2.557 0.042 ----- -0.099 0.649 -1.489 RESID 55 (S): -2.744 -0.083 ----- -0.171 -0.534 0.675 RESID 56 (E): -0.010 -0.041 ----- -0.204 -0.455 0.320 RESID 57 (I): -3.195 0.185 ----- 0.224 2.760 -0.326 RESID 58 (D): -2.555 0.195 ----- 0.372 0.017 0.210 RESID 59 (S): -4.316 0.106 ----- -0.479 0.371 -0.265 RESID 60 (E): -3.212 0.087 ----- -0.111 -0.068 -0.087 RESID 61 (E): 0.014 0.011 ----- 0.386 0.277 -0.159 RESID 62 (E): -0.973 0.206 ----- -0.539 0.660 0.246 RESID 63 (L): 0.211 -0.082 ----- 1.248 -0.358 0.396 RESID 64 (I): -1.429 0.200 ----- -1.459 0.247 -0.653 RESID 65 (N): -0.406 0.132 ----- -0.100 0.151 -0.420 RESID 66 (K): -2.085 0.078 ----- -0.986 -0.284 0.274 RESID 67 (K): 1.454 -0.141 ----- 0.778 0.308 0.672 RESID 68 (R): -3.755 -0.090 ----- 0.742 ----- -0.002 RESID 69 (I): -1.193 -0.018 ----- -0.269 -0.180 -0.216 RESID 70 (I): -2.171 0.380 ----- -1.808 -0.481 0.150 RESID 71 (E): 1.063 -0.040 ----- 0.915 0.000 -0.115 RESID 72 (K): 0.370 0.097 ----- -0.119 -0.247 0.347 RESID 73 (V): 4.131 0.031 ----- 1.218 ----- 0.157 RESID 74 (I): ----- -0.158 ----- 0.747 ----- ----- RESID 75 (H): 2.222 0.117 ----- 1.383 0.640 0.405 RESID 76 (R): 0.821 -0.153 ----- 0.168 -0.007 -0.091 RESID 77 (L): 1.757 0.133 ----- -0.784 2.071 0.677 RESID 78 (T): -0.996 0.275 ----- -1.501 0.618 0.238 RESID 79 (H): -6.001 0.155 ----- -1.230 0.481 0.419 RESID 80 (Y): ----- 0.541 ----- -1.301 0.720 ----- RESID 81 (D): -0.462 0.163 ----- -0.469 0.244 0.151 RESID 82 (H): -6.598 0.091 ----- 0.401 -1.964 -1.312 RESID 83 (V): 2.251 -0.445 ----- 1.806 1.198 -0.236 RESID 84 (L): -6.885 0.525 ----- -2.555 0.342 -0.333 RESID 85 (I): -7.783 -0.023 ----- -0.823 ----- -0.088 RESID 86 (E): -4.378 -0.336 ----- 0.365 -0.645 -0.187 RESID 87 (L): 2.581 0.020 ----- -0.298 -2.284 0.847 RESID 88 (T): 0.956 0.134 ----- -1.657 2.063 -0.557 RESID 89 (Q): 3.868 0.197 ----- -0.406 2.545 0.418 RESID 90 (A): 4.159 -0.428 ----- 2.623 -0.585 0.832 RESID 91 (G): -8.498 ----- ----- -0.808 ----- -0.787 RESID 92 (L): 1.660 -0.137 ----- 0.071 0.858 0.128 RESID 93 (K): 0.308 -0.149 ----- 0.159 -0.685 0.642 RESID 94 (G): 1.112 ----- ----- 0.786 ----- 0.586 RESID 95 (S): ----- -0.184 ----- 0.661 1.068 ----- RESID 96 (T): -3.062 0.039 ----- -0.408 0.295 -0.088 RESID 97 (E): -3.667 0.003 ----- -0.591 0.452 -0.251 RESID 98 (G): 0.403 ----- ----- 0.712 ----- 0.021 RESID 99 (S): -0.257 0.010 ----- 1.514 -0.284 0.367 RESID 100 (E): -3.632 0.233 ----- -1.992 0.375 -0.501 RESID 101 (S): 3.131 0.426 ----- -0.186 2.029 -0.210 RESID 102 (Y): 6.848 0.143 ----- 0.214 0.412 0.076 RESID 103 (E): 2.278 -0.029 ----- 0.087 0.823 0.675 RESID 104 (E): 0.508 -0.284 ----- 1.266 -0.091 -0.298 RESID 105 (D): -3.209 0.000 ----- -0.599 -1.980 -0.004 RESID 106 (P): ----- -0.313 ----- 0.532 -0.541 ----- RESID 107 (Y): -2.443 -0.437 ----- 2.931 -1.087 -0.807 RESID 108 (L): -5.481 0.173 ----- -0.133 2.342 -0.126 RESID 109 (V): -12.881 -0.111 ----- -1.293 -0.400 -0.637 RESID 110 (V): -5.766 -0.367 ----- 1.657 -1.195 0.652 RESID 111 (N): -1.219 -1.059 ----- -1.036 0.080 0.225 RESID 112 (P): ----- -0.016 ----- 1.536 0.199 ----- RESID 113 (N): -2.452 0.284 ----- 0.033 1.676 -0.080 RESID 114 (Y): 1.804 0.159 ----- -0.221 0.164 -0.272 RESID 115 (L): -1.776 -0.299 ----- 0.435 0.458 -0.369 RESID 116 (L): 4.448 0.061 ----- -0.365 0.453 -0.281 RESID 117 (E): -2.015 -0.121 ----- 0.059 -0.001 -0.514 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 101 Average Difference: 1.076 +/- 3.247 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 111 Average Difference: -0.017 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 107 Average Difference: -0.079 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 94 Average Difference: -0.185 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 101 Average Difference: -0.047 +/- 0.553 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.584 -0.137 RESID 6 (P): CA 63.227 63.227 62.639 0.588 RESID 6 (P): CB 32.087 32.087 32.134 -0.047 RESID 7 (K): N 120.550 120.550 125.846 -5.296 RESID 7 (K): HA 4.270 4.270 4.375 -0.105 RESID 7 (K): CA 56.677 56.677 55.980 0.697 RESID 7 (K): CB 33.058 33.058 33.584 -0.526 RESID 7 (K): H 8.324 8.324 8.742 -0.418 RESID 8 (A): N 123.879 123.879 119.878 4.001 RESID 8 (A): HA 4.330 4.330 4.483 -0.153 RESID 8 (A): CA 52.823 52.823 52.149 0.674 RESID 8 (A): H 8.237 8.237 7.950 0.287 RESID 9 (S): N 113.817 113.817 114.946 -1.129 RESID 9 (S): HA 4.419 4.419 4.185 0.234 RESID 9 (S): CA 58.492 58.492 58.512 -0.020 RESID 9 (S): CB 63.935 63.935 64.137 -0.202 RESID 9 (S): H 8.099 8.099 8.200 -0.101 RESID 10 (L): N 123.133 123.133 118.311 4.822 RESID 10 (L): HA 4.399 4.399 3.356 1.043 RESID 10 (L): CA 55.195 55.195 54.953 0.242 RESID 10 (L): CB 42.714 42.714 42.211 0.503 RESID 10 (L): H 8.114 8.114 7.493 0.621 RESID 11 (R): CB 30.731 30.731 30.679 0.052 RESID 12 (L): N 122.998 122.998 119.322 3.676 RESID 12 (L): HA 4.306 4.306 4.829 -0.523 RESID 12 (L): CA 54.873 54.873 55.214 -0.341 RESID 12 (L): CB 43.704 43.704 43.813 -0.109 RESID 12 (L): H 8.141 8.141 7.576 0.565 RESID 13 (G): N 111.089 111.089 112.169 -1.080 RESID 13 (G): CA 44.968 44.968 45.592 -0.624 RESID 13 (G): H 8.627 8.627 8.691 -0.064 RESID 15 (S): HA 4.240 4.240 3.936 0.304 RESID 15 (S): CA 61.428 61.428 62.114 -0.686 RESID 15 (S): CB 62.737 62.737 63.199 -0.462 RESID 16 (E): N 122.404 122.404 120.914 1.490 RESID 16 (E): HA 4.340 4.340 4.102 0.238 RESID 16 (E): CA 58.981 58.981 59.497 -0.516 RESID 16 (E): CB 30.172 30.172 28.551 1.621 RESID 16 (E): H 8.115 8.115 8.808 -0.693 RESID 17 (Y): N 118.570 118.570 119.549 -0.979 RESID 17 (Y): HA 4.293 4.293 4.141 0.152 RESID 17 (Y): CA 61.614 61.614 62.047 -0.433 RESID 17 (Y): CB 38.526 38.526 38.239 0.287 RESID 17 (Y): H 8.377 8.377 8.169 0.208 RESID 18 (S): N 115.078 115.078 114.678 0.400 RESID 18 (S): H 8.494 8.494 8.748 -0.254 RESID 19 (R): N 121.567 121.567 121.176 0.391 RESID 19 (R): HA 4.112 4.112 4.125 -0.013 RESID 19 (R): CA 59.757 59.757 58.508 1.249 RESID 19 (R): CB 30.477 30.477 29.738 0.739 RESID 19 (R): H 7.886 7.886 7.445 0.441 RESID 20 (I): N 118.478 118.478 120.765 -2.287 RESID 20 (I): HA 3.723 3.723 3.512 0.211 RESID 20 (I): CA 65.645 65.645 64.109 1.536 RESID 20 (I): CB 32.114 32.114 37.585 -5.471 RESID 20 (I): H 8.341 8.341 7.938 0.403 RESID 21 (S): N 113.845 113.845 115.756 -1.911 RESID 21 (S): H 8.255 8.255 8.753 -0.498 RESID 22 (N): N 117.652 117.652 120.006 -2.354 RESID 22 (N): HA 4.434 4.434 4.592 -0.158 RESID 22 (N): CA 56.923 56.923 55.708 1.215 RESID 22 (N): CB 38.935 38.935 38.483 0.452 RESID 22 (N): H 7.857 7.857 8.256 -0.399 RESID 23 (L): N 118.126 118.126 121.874 -3.748 RESID 23 (L): HA 4.288 4.288 4.163 0.125 RESID 23 (L): CA 58.577 58.577 58.355 0.222 RESID 23 (L): CB 42.525 42.525 40.861 1.664 RESID 23 (L): H 7.610 7.610 7.843 -0.233 RESID 24 (I): N 117.736 117.736 120.007 -2.271 RESID 24 (I): HA 3.773 3.773 3.783 -0.010 RESID 24 (I): CA 65.455 65.455 64.597 0.858 RESID 24 (I): CB 37.900 37.900 37.041 0.859 RESID 24 (I): H 8.258 8.258 8.025 0.233 RESID 25 (V): N 119.556 119.556 120.018 -0.462 RESID 25 (V): HA 3.402 3.402 3.714 -0.312 RESID 25 (V): CA 67.537 67.537 67.347 0.190 RESID 25 (V): CB 31.726 31.726 31.559 0.167 RESID 25 (V): H 8.409 8.409 7.756 0.653 RESID 26 (L): N 117.511 117.511 119.748 -2.237 RESID 26 (L): HA 4.032 4.032 3.838 0.194 RESID 26 (L): CA 58.304 58.304 58.839 -0.535 RESID 26 (L): CB 41.644 41.644 41.547 0.097 RESID 26 (L): H 8.220 8.220 8.755 -0.535 RESID 27 (H): N 117.057 117.057 118.533 -1.476 RESID 27 (H): HA 4.199 4.199 4.293 -0.094 RESID 27 (H): CA 59.308 59.308 59.898 -0.590 RESID 27 (H): CB 28.652 28.652 30.947 -2.295 RESID 27 (H): H 7.864 7.864 8.227 -0.363 RESID 28 (L): N 117.549 117.549 121.110 -3.561 RESID 28 (L): HA 3.771 3.771 4.038 -0.267 RESID 28 (L): CA 57.922 57.922 57.773 0.149 RESID 28 (L): CB 41.733 41.733 41.663 0.070 RESID 28 (L): H 8.354 8.354 8.116 0.238 RESID 29 (R): N 118.201 118.201 118.555 -0.354 RESID 29 (R): HA 4.055 4.055 3.927 0.128 RESID 29 (R): CA 59.387 59.387 59.819 -0.432 RESID 29 (R): CB 29.812 29.812 29.838 -0.026 RESID 29 (R): H 8.385 8.385 8.586 -0.201 RESID 30 (K): N 120.113 120.113 119.763 0.350 RESID 30 (K): HA 4.075 4.075 4.056 0.019 RESID 30 (K): CA 59.187 59.187 58.926 0.261 RESID 30 (K): CB 31.976 31.976 32.283 -0.307 RESID 30 (K): H 7.555 7.555 7.731 -0.176 RESID 31 (V): N 117.349 117.349 115.679 1.670 RESID 31 (V): HA 3.606 3.606 3.628 -0.022 RESID 31 (V): CA 65.902 65.902 65.736 0.166 RESID 31 (V): CB 31.775 31.775 30.868 0.907 RESID 31 (V): H 7.879 7.879 8.033 -0.154 RESID 32 (E): N 118.505 118.505 119.851 -1.346 RESID 32 (E): HA 4.010 4.010 4.027 -0.017 RESID 32 (E): CA 59.206 59.206 59.293 -0.087 RESID 32 (E): CB 29.933 29.933 28.887 1.046 RESID 32 (E): H 7.877 7.877 8.442 -0.565 RESID 33 (E): N 116.178 116.178 118.637 -2.459 RESID 33 (E): HA 4.188 4.188 4.156 0.032 RESID 33 (E): CA 58.100 58.100 58.434 -0.334 RESID 33 (E): CB 30.425 30.425 29.922 0.503 RESID 33 (E): H 7.659 7.659 7.491 0.168 RESID 34 (E): N 116.782 116.782 119.099 -2.317 RESID 34 (E): HA 4.349 4.349 4.258 0.091 RESID 34 (E): CA 57.185 57.185 58.134 -0.949 RESID 34 (E): CB 30.522 30.522 30.024 0.498 RESID 34 (E): H 7.901 7.901 7.909 -0.008 RESID 35 (E): N 117.786 117.786 118.637 -0.851 RESID 35 (E): HA 4.354 4.354 4.327 0.027 RESID 35 (E): CA 56.673 56.673 55.873 0.800 RESID 35 (E): CB 30.065 30.065 30.742 -0.677 RESID 35 (E): H 8.187 8.187 7.962 0.225 RESID 36 (D): N 118.476 118.476 119.941 -1.465 RESID 36 (D): HA 4.608 4.608 4.300 0.308 RESID 36 (D): CA 55.003 55.003 55.673 -0.670 RESID 36 (D): CB 40.870 40.870 39.931 0.939 RESID 36 (D): H 8.263 8.263 8.443 -0.180 RESID 37 (E): N 118.708 118.708 118.865 -0.157 RESID 37 (E): HA 4.300 4.300 4.604 -0.304 RESID 37 (E): CA 56.778 56.778 55.633 1.145 RESID 37 (E): CB 30.122 30.122 32.264 -2.142 RESID 37 (E): H 8.053 8.053 7.541 0.512 RESID 38 (S): N 114.657 114.657 117.584 -2.927 RESID 38 (S): HA 4.325 4.325 4.526 -0.201 RESID 38 (S): CA 59.287 59.287 58.450 0.837 RESID 38 (S): CB 64.076 64.076 63.928 0.148 RESID 38 (S): H 8.153 8.153 8.599 -0.446 RESID 39 (A): N 121.405 121.405 124.024 -2.619 RESID 39 (A): HA 4.501 4.501 5.194 -0.693 RESID 39 (A): CA 52.096 52.096 51.128 0.968 RESID 39 (A): CB 21.333 21.333 19.922 1.411 RESID 39 (A): H 7.611 7.611 7.771 -0.160 RESID 41 (K): HA 4.122 4.122 4.474 -0.352 RESID 41 (K): CA 56.389 56.389 55.813 0.576 RESID 42 (R): N 123.585 123.585 123.339 0.246 RESID 42 (R): HA 4.370 4.370 4.054 0.316 RESID 42 (R): CA 61.196 61.196 60.065 1.131 RESID 42 (R): H 8.605 8.605 8.881 -0.276 RESID 43 (S): N 113.513 113.513 114.008 -0.495 RESID 43 (S): HA 4.003 4.003 4.378 -0.375 RESID 43 (S): CA 61.082 61.082 60.340 0.742 RESID 43 (S): H 10.216 10.216 8.325 1.891 RESID 44 (E): N 122.552 122.552 122.920 -0.368 RESID 44 (E): HA 4.336 4.336 4.195 0.141 RESID 44 (E): CA 58.421 58.421 59.263 -0.842 RESID 44 (E): CB 30.159 30.159 29.473 0.686 RESID 44 (E): H 6.961 6.961 8.393 -1.432 RESID 45 (L): N 123.875 123.875 120.884 2.991 RESID 45 (L): HA 4.443 4.443 4.193 0.250 RESID 45 (L): CA 58.251 58.251 58.278 -0.027 RESID 45 (L): CB 42.229 42.229 41.888 0.341 RESID 45 (L): H 8.456 8.456 8.173 0.283 RESID 46 (V): N 118.478 118.478 117.535 0.943 RESID 46 (V): HA 3.585 3.585 3.544 0.041 RESID 46 (V): CA 67.395 67.395 65.578 1.817 RESID 46 (V): H 8.341 8.341 7.481 0.860 RESID 47 (N): N 115.335 115.335 119.760 -4.425 RESID 47 (N): HA 4.463 4.463 4.452 0.011 RESID 47 (N): CA 56.459 56.459 56.365 0.094 RESID 47 (N): CB 38.343 38.343 38.448 -0.105 RESID 47 (N): H 7.974 7.974 8.161 -0.187 RESID 48 (W): N 120.826 120.826 120.298 0.528 RESID 48 (W): HA 4.125 4.125 4.351 -0.226 RESID 48 (W): CA 62.008 62.008 59.508 2.499 RESID 48 (W): CB 27.510 27.510 28.315 -0.805 RESID 48 (W): H 8.547 8.547 8.550 -0.003 RESID 49 (Y): N 120.317 120.317 122.832 -2.515 RESID 49 (Y): HA 4.595 4.595 3.037 1.558 RESID 49 (Y): CA 61.762 61.762 61.162 0.600 RESID 49 (Y): CB 38.794 38.794 37.604 1.190 RESID 49 (Y): H 8.230 8.230 7.008 1.222 RESID 50 (L): N 115.041 115.041 118.007 -2.966 RESID 50 (L): HA 3.719 3.719 3.586 0.133 RESID 50 (L): CA 57.315 57.315 57.351 -0.036 RESID 50 (L): H 8.093 8.093 7.788 0.305 RESID 51 (K): N 115.061 115.061 119.058 -3.997 RESID 51 (K): HA 4.047 4.047 4.294 -0.247 RESID 51 (K): CA 58.137 58.137 58.827 -0.690 RESID 51 (K): CB 32.007 32.007 31.803 0.204 RESID 51 (K): H 7.506 7.506 7.964 -0.458 RESID 52 (E): N 120.591 120.591 117.579 3.012 RESID 52 (E): HA 3.848 3.848 4.280 -0.432 RESID 52 (E): CA 58.143 58.143 58.166 -0.023 RESID 52 (E): CB 29.008 29.008 30.228 -1.220 RESID 52 (E): H 7.728 7.728 8.220 -0.492 RESID 53 (I): N 110.048 110.048 115.164 -5.116 RESID 53 (I): HA 4.275 4.275 4.235 0.040 RESID 53 (I): CA 60.409 60.409 62.343 -1.934 RESID 53 (I): CB 37.080 37.080 37.741 -0.661 RESID 53 (I): H 7.076 7.076 7.257 -0.181 RESID 54 (E): N 122.242 122.242 120.729 1.513 RESID 54 (E): HA 4.013 4.013 3.855 0.158 RESID 54 (E): CA 58.957 58.957 58.985 -0.028 RESID 54 (E): CB 29.393 29.393 29.282 0.111 RESID 54 (E): H 7.064 7.064 8.302 -1.238 RESID 55 (S): N 111.806 111.806 113.330 -1.524 RESID 55 (S): HA 4.267 4.267 4.288 -0.021 RESID 55 (S): CA 60.147 60.147 60.701 -0.554 RESID 55 (S): CB 63.137 63.137 63.415 -0.278 RESID 55 (S): H 8.244 8.244 7.790 0.454 RESID 56 (E): N 119.222 119.222 120.221 -0.999 RESID 56 (E): HA 4.380 4.380 4.355 0.025 RESID 56 (E): CA 56.167 56.167 56.849 -0.682 RESID 56 (E): CB 30.240 30.240 30.307 -0.067 RESID 56 (E): H 8.294 8.294 7.952 0.342 RESID 57 (I): N 119.330 119.330 121.840 -2.510 RESID 57 (I): HA 4.111 4.111 4.017 0.094 RESID 57 (I): CA 61.263 61.263 59.832 1.431 RESID 57 (I): CB 38.655 38.655 35.392 3.263 RESID 57 (I): H 7.521 7.521 7.583 -0.062 RESID 58 (D): N 123.972 123.972 125.534 -1.562 RESID 58 (D): HA 4.823 4.823 4.539 0.284 RESID 58 (D): CA 54.359 54.359 54.615 -0.256 RESID 58 (D): CB 42.306 42.306 41.954 0.352 RESID 58 (D): H 8.595 8.595 7.968 0.627 RESID 59 (S): N 111.368 111.368 113.935 -2.567 RESID 59 (S): HA 4.776 4.776 4.564 0.212 RESID 59 (S): CA 57.195 57.195 56.265 0.930 RESID 59 (S): CB 65.948 65.948 65.059 0.889 RESID 59 (S): H 7.551 7.551 7.561 -0.010 RESID 60 (E): N 122.920 122.920 127.065 -4.145 RESID 60 (E): HA 4.079 4.079 3.966 0.113 RESID 60 (E): CA 59.547 59.547 59.935 -0.388 RESID 60 (E): CB 29.547 29.547 29.778 -0.231 RESID 60 (E): H 9.019 9.019 9.036 -0.017 RESID 61 (E): N 118.001 118.001 118.831 -0.830 RESID 61 (E): HA 4.022 4.022 4.024 -0.002 RESID 61 (E): CA 59.950 59.950 59.652 0.298 RESID 61 (E): CB 29.410 29.410 29.183 0.227 RESID 61 (E): H 8.704 8.704 7.811 0.893 RESID 62 (E): N 118.849 118.849 119.254 -0.405 RESID 62 (E): HA 4.289 4.289 4.037 0.252 RESID 62 (E): CA 58.636 58.636 59.153 -0.517 RESID 62 (E): CB 30.075 30.075 29.136 0.939 RESID 62 (E): H 7.863 7.863 7.443 0.420 RESID 63 (L): N 121.567 121.567 121.468 0.099 RESID 63 (L): HA 3.976 3.976 4.021 -0.045 RESID 63 (L): CA 59.050 59.050 57.894 1.156 RESID 63 (L): CB 41.601 41.601 41.945 -0.344 RESID 63 (L): H 7.886 7.886 7.500 0.386 RESID 64 (I): N 117.805 117.805 119.040 -1.235 RESID 64 (I): HA 3.701 3.701 3.521 0.180 RESID 64 (I): CA 64.525 64.525 66.037 -1.512 RESID 64 (I): CB 37.725 37.725 37.540 0.185 RESID 64 (I): H 8.076 8.076 8.648 -0.572 RESID 65 (N): N 117.976 117.976 118.706 -0.730 RESID 65 (N): HA 4.514 4.514 4.333 0.181 RESID 65 (N): CA 56.576 56.576 56.606 -0.030 RESID 65 (N): CB 38.598 38.598 38.569 0.029 RESID 65 (N): H 7.883 7.883 8.293 -0.410 RESID 66 (K): N 118.172 118.172 119.549 -1.377 RESID 66 (K): HA 4.105 4.105 3.969 0.136 RESID 66 (K): CA 58.605 58.605 58.913 -0.308 RESID 66 (K): CB 32.026 32.026 31.960 0.066 RESID 66 (K): H 8.592 8.592 8.279 0.313 RESID 67 (K): N 120.585 120.585 119.703 0.882 RESID 67 (K): HA 3.931 3.931 3.944 -0.013 RESID 67 (K): CA 60.358 60.358 59.913 0.445 RESID 67 (K): CB 32.837 32.837 32.349 0.489 RESID 67 (K): H 8.651 8.651 8.393 0.258 RESID 68 (R): N 116.611 116.611 118.547 -1.936 RESID 68 (R): HA 4.178 4.178 4.372 -0.194 RESID 68 (R): CA 59.334 59.334 59.170 0.164 RESID 68 (R): H 8.059 8.059 8.001 0.058 RESID 69 (I): N 118.775 118.775 120.506 -1.731 RESID 69 (I): HA 3.744 3.744 3.818 -0.074 RESID 69 (I): CA 65.258 65.258 63.252 2.006 RESID 69 (I): CB 37.850 37.850 37.394 0.456 RESID 69 (I): H 7.921 7.921 7.543 0.378 RESID 70 (I): N 118.478 118.478 121.412 -2.934 RESID 70 (I): HA 3.901 3.901 3.710 0.191 RESID 70 (I): CA 62.723 62.723 64.092 -1.369 RESID 70 (I): CB 37.267 37.267 38.129 -0.862 RESID 70 (I): H 8.341 8.341 8.182 0.159 RESID 71 (E): N 120.865 120.865 119.346 1.519 RESID 71 (E): HA 3.875 3.875 3.980 -0.105 RESID 71 (E): CA 60.748 60.748 59.509 1.239 RESID 71 (E): CB 29.448 29.448 29.011 0.437 RESID 71 (E): H 8.360 8.360 8.895 -0.535 RESID 72 (K): N 121.132 121.132 120.167 0.965 RESID 72 (K): HA 4.256 4.256 4.216 0.040 RESID 72 (K): CA 59.631 59.631 59.568 0.063 RESID 72 (K): CB 32.296 32.296 32.721 -0.425 RESID 72 (K): H 8.057 8.057 7.469 0.588 RESID 73 (V): N 121.358 121.358 118.640 2.718 RESID 73 (V): HA 3.735 3.735 3.870 -0.135 RESID 73 (V): CA 67.502 67.502 65.959 1.543 RESID 73 (V): H 8.594 8.594 8.187 0.407 RESID 74 (I): HA 3.493 3.493 3.684 -0.191 RESID 74 (I): CA 66.150 66.150 65.911 0.239 RESID 75 (H): N 121.155 121.155 119.433 1.722 RESID 75 (H): HA 4.434 4.434 4.436 -0.002 RESID 75 (H): CA 61.126 61.126 58.984 2.142 RESID 75 (H): CB 30.587 30.587 30.143 0.444 RESID 75 (H): H 8.372 8.372 7.782 0.590 RESID 76 (R): N 120.709 120.709 118.617 2.092 RESID 76 (R): HA 4.141 4.141 4.219 -0.078 RESID 76 (R): CA 60.100 60.100 59.068 1.032 RESID 76 (R): CB 30.298 30.298 30.688 -0.390 RESID 76 (R): H 8.426 8.426 8.256 0.170 RESID 77 (L): N 120.335 120.335 120.924 -0.589 RESID 77 (L): HA 4.288 4.288 4.151 0.137 RESID 77 (L): CA 57.960 57.960 58.268 -0.308 RESID 77 (L): CB 43.583 43.583 41.830 1.753 RESID 77 (L): H 9.153 9.153 8.636 0.517 RESID 78 (T): N 112.289 112.289 108.972 3.317 RESID 78 (T): HA 4.476 4.476 4.149 0.327 RESID 78 (T): CA 64.323 64.323 63.791 0.532 RESID 78 (T): CB 69.796 69.796 68.615 1.181 RESID 78 (T): H 7.887 7.887 7.718 0.169 RESID 79 (H): N 115.654 115.654 117.900 -2.246 RESID 79 (H): HA 4.399 4.399 4.399 0.000 RESID 79 (H): CA 58.384 58.384 57.679 0.705 RESID 79 (H): CB 30.484 30.484 31.961 -1.477 RESID 79 (H): H 8.363 8.363 7.545 0.818 RESID 80 (Y): HA 4.725 4.725 4.454 0.271 RESID 80 (Y): CA 59.155 59.155 60.038 -0.883 RESID 80 (Y): CB 39.218 39.218 39.514 -0.296 RESID 81 (D): N 115.629 115.629 119.031 -3.402 RESID 81 (D): HA 4.686 4.686 4.499 0.187 RESID 81 (D): CA 55.846 55.846 57.381 -1.535 RESID 81 (D): CB 42.154 42.154 41.491 0.663 RESID 81 (D): H 8.233 8.233 8.273 -0.040 RESID 82 (H): N 109.441 109.441 112.340 -2.899 RESID 82 (H): HA 4.507 4.507 4.142 0.365 RESID 82 (H): CA 56.966 56.966 57.113 -0.147 RESID 82 (H): CB 26.129 26.129 27.877 -1.748 RESID 82 (H): H 6.706 6.706 8.086 -1.380 RESID 83 (V): N 118.767 118.767 115.614 3.153 RESID 83 (V): HA 3.601 3.601 3.967 -0.366 RESID 83 (V): CA 64.878 64.878 63.222 1.656 RESID 83 (V): CB 33.854 33.854 32.008 1.846 RESID 83 (V): H 8.199 8.199 7.892 0.307 RESID 84 (L): N 114.413 114.413 121.504 -7.091 RESID 84 (L): HA 5.165 5.165 4.782 0.383 RESID 84 (L): CA 51.953 51.953 54.313 -2.360 RESID 84 (L): CB 43.851 43.851 43.311 0.540 RESID 84 (L): H 6.977 6.977 7.213 -0.236 RESID 85 (I): N 117.795 117.795 126.011 -8.216 RESID 85 (I): HA 4.272 4.272 4.336 -0.064 RESID 85 (I): CA 59.708 59.708 60.743 -1.035 RESID 85 (I): H 9.010 9.010 9.177 -0.167 RESID 86 (E): N 121.674 121.674 125.850 -4.176 RESID 86 (E): HA 5.032 5.032 5.290 -0.258 RESID 86 (E): CA 54.850 54.850 54.755 0.095 RESID 86 (E): CB 30.931 30.931 32.567 -1.636 RESID 86 (E): H 8.236 8.236 8.370 -0.134 RESID 87 (L): N 124.890 124.890 124.223 0.667 RESID 87 (L): HA 4.701 4.701 4.892 -0.191 RESID 87 (L): CA 54.367 54.367 54.608 -0.241 RESID 87 (L): CB 43.603 43.603 42.780 0.823 RESID 87 (L): H 9.036 9.036 8.625 0.411 RESID 88 (T): N 113.845 113.845 112.952 0.893 RESID 88 (T): HA 4.556 4.556 4.473 0.083 RESID 88 (T): CA 61.399 61.399 61.105 0.294 RESID 88 (T): CB 70.355 70.355 69.921 0.434 RESID 88 (T): H 8.255 8.255 7.886 0.368 RESID 89 (Q): N 120.872 120.872 122.609 -1.737 RESID 89 (Q): HA 4.250 4.250 4.264 -0.014 RESID 89 (Q): CA 56.846 56.846 56.023 0.823 RESID 89 (Q): CB 29.566 29.566 29.100 0.466 RESID 89 (Q): H 8.626 8.626 8.338 0.288 RESID 90 (A): N 122.823 122.823 121.969 0.854 RESID 90 (A): HA 4.242 4.242 4.369 -0.127 RESID 90 (A): CA 53.229 53.229 51.521 1.708 RESID 90 (A): CB 19.646 19.646 19.196 0.450 RESID 90 (A): H 8.243 8.243 7.440 0.803 RESID 91 (G): N 106.797 106.797 111.773 -4.976 RESID 91 (G): CA 45.693 45.693 45.542 0.151 RESID 91 (G): H 8.197 8.197 8.891 -0.694 RESID 92 (L): N 120.790 120.790 119.938 0.852 RESID 92 (L): HA 4.336 4.336 4.270 0.066 RESID 92 (L): CA 55.589 55.589 56.714 -1.125 RESID 92 (L): CB 42.484 42.484 42.745 -0.261 RESID 92 (L): H 7.938 7.938 7.889 0.049 RESID 93 (K): N 119.846 119.846 117.196 2.650 RESID 93 (K): HA 4.332 4.332 4.445 -0.113 RESID 93 (K): CA 56.653 56.653 55.835 0.818 RESID 93 (K): CB 32.891 32.891 33.566 -0.675 RESID 93 (K): H 8.239 8.239 8.490 -0.251 RESID 94 (G): N 109.005 109.005 108.881 0.124 RESID 94 (G): CA 45.580 45.580 44.735 0.845 RESID 94 (G): H 8.286 8.286 8.413 -0.127 RESID 95 (S): HA 4.598 4.598 4.131 0.467 RESID 95 (S): CA 58.289 58.289 58.681 -0.392 RESID 95 (S): CB 64.031 64.031 62.576 1.455 RESID 96 (T): N 114.649 114.649 111.377 3.272 RESID 96 (T): HA 4.439 4.439 3.988 0.451 RESID 96 (T): CA 61.975 61.975 62.752 -0.777 RESID 96 (T): CB 69.762 69.762 68.186 1.576 RESID 96 (T): H 8.249 8.249 8.016 0.233 RESID 97 (E): N 122.313 122.313 122.105 0.208 RESID 97 (E): HA 4.332 4.332 3.961 0.371 RESID 97 (E): CA 57.028 57.028 57.046 -0.018 RESID 97 (E): CB 30.313 30.313 29.518 0.795 RESID 97 (E): H 8.405 8.405 8.576 -0.171 RESID 98 (G): N 109.638 109.638 110.119 -0.481 RESID 98 (G): CA 45.595 45.595 45.571 0.024 RESID 98 (G): H 8.444 8.444 8.867 -0.423 RESID 99 (S): N 114.657 114.657 115.638 -0.981 RESID 99 (S): HA 4.495 4.495 3.902 0.593 RESID 99 (S): CA 58.572 58.572 60.501 -1.929 RESID 99 (S): CB 63.997 63.997 62.045 1.952 RESID 99 (S): H 8.153 8.153 8.506 -0.353 RESID 100 (E): N 121.768 121.768 123.463 -1.695 RESID 100 (E): HA 4.364 4.364 4.427 -0.063 RESID 100 (E): CA 57.011 57.011 56.745 0.267 RESID 100 (E): CB 30.183 30.183 30.730 -0.547 RESID 100 (E): H 8.560 8.560 8.161 0.399 RESID 101 (S): N 115.160 115.160 114.513 0.647 RESID 101 (S): HA 4.483 4.483 4.677 -0.194 RESID 101 (S): CA 58.472 58.472 57.807 0.665 RESID 101 (S): CB 63.958 63.958 63.609 0.349 RESID 101 (S): H 8.191 8.191 8.707 -0.516 RESID 102 (Y): N 121.885 121.885 119.038 2.847 RESID 102 (Y): HA 4.582 4.582 4.704 -0.122 RESID 102 (Y): CA 58.226 58.226 59.419 -1.193 RESID 102 (Y): CB 38.891 38.891 37.749 1.142 RESID 102 (Y): H 8.167 8.167 7.861 0.306 RESID 103 (E): N 121.193 121.193 119.972 1.221 RESID 103 (E): HA 4.212 4.212 4.063 0.149 RESID 103 (E): CA 56.638 56.638 57.160 -0.522 RESID 103 (E): CB 30.566 30.566 29.443 1.123 RESID 103 (E): H 8.208 8.208 7.506 0.702 RESID 104 (E): N 120.746 120.746 119.265 1.481 RESID 104 (E): HA 4.167 4.167 4.391 -0.224 RESID 104 (E): CA 57.330 57.330 55.886 1.444 RESID 104 (E): CB 30.352 30.352 31.090 -0.738 RESID 104 (E): H 8.203 8.203 8.045 0.158 RESID 105 (D): N 119.294 119.294 120.456 -1.162 RESID 105 (D): HA 5.111 5.111 4.708 0.403 RESID 105 (D): CA 51.730 51.730 51.706 0.024 RESID 105 (D): CB 40.419 40.419 41.345 -0.926 RESID 105 (D): H 8.194 8.194 8.273 -0.079 RESID 106 (P): HA 4.464 4.464 4.232 0.232 RESID 106 (P): CA 62.868 62.868 62.010 0.858 RESID 106 (P): CB 32.475 32.475 32.459 0.016 RESID 107 (Y): N 116.105 116.105 117.821 -1.716 RESID 107 (Y): HA 4.454 4.454 4.375 0.079 RESID 107 (Y): CA 59.045 59.045 59.057 -0.012 RESID 107 (Y): CB 39.683 39.683 36.847 2.836 RESID 107 (Y): H 8.214 8.214 8.110 0.104 RESID 108 (L): N 121.358 121.358 126.037 -4.679 RESID 108 (L): HA 5.462 5.462 5.010 0.452 RESID 108 (L): CA 53.489 53.489 54.024 -0.535 RESID 108 (L): CB 45.876 45.876 42.561 3.315 RESID 108 (L): H 8.594 8.594 8.550 0.044 RESID 109 (V): N 109.428 109.428 123.903 -14.475 RESID 109 (V): HA 4.733 4.733 4.807 -0.074 RESID 109 (V): CA 58.605 58.605 59.055 -0.450 RESID 109 (V): CB 36.111 36.111 35.404 0.707 RESID 109 (V): H 8.209 8.209 9.198 -0.989 RESID 110 (V): N 120.456 120.456 125.621 -5.165 RESID 110 (V): HA 4.152 4.152 4.372 -0.220 RESID 110 (V): CA 62.909 62.909 60.170 2.739 RESID 110 (V): CB 32.103 32.103 34.248 -2.146 RESID 110 (V): H 8.769 8.769 8.266 0.503 RESID 111 (N): N 125.763 125.763 125.586 0.177 RESID 111 (N): HA 4.145 4.145 5.174 -1.029 RESID 111 (N): CA 51.289 51.289 50.757 0.532 RESID 111 (N): CB 39.264 39.264 39.181 0.083 RESID 111 (N): H 8.891 8.891 8.017 0.874 RESID 112 (P): HA 4.461 4.461 4.406 0.055 RESID 112 (P): CA 64.380 64.380 63.960 0.420 RESID 112 (P): CB 32.349 32.349 31.868 0.481 RESID 113 (N): N 113.817 113.817 114.645 -0.828 RESID 113 (N): HA 4.703 4.703 4.667 0.036 RESID 113 (N): CA 53.549 53.549 53.224 0.325 RESID 113 (N): CB 38.945 38.945 37.358 1.587 RESID 113 (N): H 8.099 8.099 8.327 -0.228 RESID 114 (Y): N 120.291 120.291 121.378 -1.087 RESID 114 (Y): HA 4.442 4.442 4.263 0.179 RESID 114 (Y): CA 59.070 59.070 60.294 -1.224 RESID 114 (Y): CB 39.129 39.129 39.335 -0.206 RESID 114 (Y): H 7.816 7.816 7.721 0.095 RESID 115 (L): N 124.140 124.140 114.137 10.003 RESID 115 (L): HA 4.214 4.214 4.836 -0.622 RESID 115 (L): CA 54.756 54.756 53.129 1.627 RESID 115 (L): CB 42.517 42.517 42.617 -0.100 RESID 115 (L): H 7.699 7.699 7.520 0.179 RESID 116 (L): N 121.830 121.830 119.623 2.207 RESID 116 (L): HA 4.307 4.307 4.547 -0.240 RESID 116 (L): CA 55.142 55.142 54.607 0.535 RESID 116 (L): CB 42.574 42.574 42.281 0.293 RESID 116 (L): H 7.831 7.831 8.119 -0.288 RESID 117 (E): N 121.586 121.586 120.286 1.300 RESID 117 (E): HA 4.342 4.342 4.072 0.270 RESID 117 (E): CA 56.310 56.310 58.326 -2.016 RESID 117 (E): CB 30.930 30.930 29.784 1.147 RESID 117 (E): H 8.182 8.182 8.119 0.063 N HA C CA CB H RESID 7 (K): -5.296 -0.105 ----- 0.697 -0.526 -0.418 RESID 8 (A): 4.001 -0.153 ----- 0.674 ----- 0.287 RESID 9 (S): -1.129 0.234 ----- -0.020 -0.202 -0.101 RESID 10 (L): 4.822 1.043 ----- 0.242 0.503 0.621 RESID 11 (R): ----- ----- ----- ----- 0.052 ----- RESID 12 (L): 3.676 -0.523 ----- -0.341 -0.109 0.565 RESID 13 (G): -1.080 ----- ----- -0.624 ----- -0.064 RESID 15 (S): ----- 0.304 ----- -0.686 -0.462 ----- RESID 16 (E): 1.490 0.238 ----- -0.516 1.621 -0.693 RESID 17 (Y): -0.979 0.152 ----- -0.433 0.287 0.208 RESID 18 (S): 0.400 ----- ----- ----- ----- -0.254 RESID 19 (R): 0.391 -0.013 ----- 1.249 0.739 0.441 RESID 20 (I): -2.287 0.211 ----- 1.536 -5.471 0.403 RESID 21 (S): -1.911 ----- ----- ----- ----- -0.498 RESID 22 (N): -2.354 -0.158 ----- 1.215 0.452 -0.399 RESID 23 (L): -3.748 0.125 ----- 0.222 1.664 -0.233 RESID 24 (I): -2.271 -0.010 ----- 0.858 0.859 0.233 RESID 25 (V): -0.462 -0.312 ----- 0.190 0.167 0.653 RESID 26 (L): -2.237 0.194 ----- -0.535 0.097 -0.535 RESID 27 (H): -1.476 -0.094 ----- -0.590 -2.295 -0.363 RESID 28 (L): -3.561 -0.267 ----- 0.149 0.070 0.238 RESID 29 (R): -0.354 0.128 ----- -0.432 -0.026 -0.201 RESID 30 (K): 0.350 0.019 ----- 0.261 -0.307 -0.176 RESID 31 (V): 1.670 -0.022 ----- 0.166 0.907 -0.154 RESID 32 (E): -1.346 -0.017 ----- -0.087 1.046 -0.565 RESID 33 (E): -2.459 0.032 ----- -0.334 0.503 0.168 RESID 34 (E): -2.317 0.091 ----- -0.949 0.498 -0.008 RESID 35 (E): -0.851 0.027 ----- 0.800 -0.677 0.225 RESID 36 (D): -1.465 0.308 ----- -0.670 0.939 -0.180 RESID 37 (E): -0.157 -0.304 ----- 1.145 -2.142 0.512 RESID 38 (S): -2.927 -0.201 ----- 0.837 0.148 -0.446 RESID 39 (A): -2.619 -0.693 ----- 0.968 1.411 -0.160 RESID 41 (K): ----- -0.352 ----- 0.576 ----- ----- RESID 42 (R): 0.246 0.316 ----- 1.131 ----- -0.276 RESID 43 (S): -0.495 -0.375 ----- 0.742 ----- 1.891 RESID 44 (E): -0.368 0.141 ----- -0.842 0.686 -1.432 RESID 45 (L): 2.991 0.250 ----- -0.027 0.341 0.283 RESID 46 (V): 0.943 0.041 ----- 1.817 ----- 0.860 RESID 47 (N): -4.425 0.011 ----- 0.094 -0.105 -0.187 RESID 48 (W): 0.528 -0.226 ----- 2.499 -0.805 -0.003 RESID 49 (Y): -2.515 1.558 ----- 0.600 1.190 1.222 RESID 50 (L): -2.966 0.133 ----- -0.036 ----- 0.305 RESID 51 (K): -3.997 -0.247 ----- -0.690 0.204 -0.458 RESID 52 (E): 3.012 -0.432 ----- -0.023 -1.220 -0.492 RESID 53 (I): -5.116 0.040 ----- -1.934 -0.661 -0.181 RESID 54 (E): 1.513 0.158 ----- -0.028 0.111 -1.238 RESID 55 (S): -1.524 -0.021 ----- -0.554 -0.278 0.454 RESID 56 (E): -0.999 0.025 ----- -0.682 -0.067 0.342 RESID 57 (I): -2.510 0.094 ----- 1.431 3.263 -0.062 RESID 58 (D): -1.562 0.284 ----- -0.256 0.352 0.627 RESID 59 (S): -2.567 0.212 ----- 0.930 0.889 -0.010 RESID 60 (E): -4.145 0.113 ----- -0.388 -0.231 -0.017 RESID 61 (E): -0.830 -0.002 ----- 0.298 0.227 0.893 RESID 62 (E): -0.405 0.252 ----- -0.517 0.939 0.420 RESID 63 (L): 0.099 -0.045 ----- 1.156 -0.344 0.386 RESID 64 (I): -1.235 0.180 ----- -1.512 0.185 -0.572 RESID 65 (N): -0.730 0.181 ----- -0.030 0.029 -0.410 RESID 66 (K): -1.377 0.136 ----- -0.308 0.066 0.313 RESID 67 (K): 0.882 -0.013 ----- 0.445 0.489 0.258 RESID 68 (R): -1.936 -0.194 ----- 0.164 ----- 0.058 RESID 69 (I): -1.731 -0.074 ----- 2.006 0.456 0.378 RESID 70 (I): -2.934 0.191 ----- -1.369 -0.862 0.159 RESID 71 (E): 1.519 -0.105 ----- 1.239 0.437 -0.535 RESID 72 (K): 0.965 0.040 ----- 0.063 -0.425 0.588 RESID 73 (V): 2.718 -0.135 ----- 1.543 ----- 0.407 RESID 74 (I): ----- -0.191 ----- 0.239 ----- ----- RESID 75 (H): 1.722 -0.002 ----- 2.142 0.444 0.590 RESID 76 (R): 2.092 -0.078 ----- 1.032 -0.390 0.170 RESID 77 (L): -0.589 0.137 ----- -0.308 1.753 0.517 RESID 78 (T): 3.317 0.327 ----- 0.532 1.181 0.169 RESID 79 (H): -2.246 0.000 ----- 0.705 -1.477 0.818 RESID 80 (Y): ----- 0.271 ----- -0.883 -0.296 ----- RESID 81 (D): -3.402 0.187 ----- -1.535 0.663 -0.040 RESID 82 (H): -2.899 0.365 ----- -0.147 -1.748 -1.380 RESID 83 (V): 3.153 -0.366 ----- 1.656 1.846 0.307 RESID 84 (L): -7.091 0.383 ----- -2.360 0.540 -0.236 RESID 85 (I): -8.216 -0.064 ----- -1.035 ----- -0.167 RESID 86 (E): -4.176 -0.258 ----- 0.095 -1.636 -0.134 RESID 87 (L): 0.667 -0.191 ----- -0.241 0.823 0.411 RESID 88 (T): 0.893 0.083 ----- 0.294 0.434 0.368 RESID 89 (Q): -1.737 -0.014 ----- 0.823 0.466 0.288 RESID 90 (A): 0.854 -0.127 ----- 1.708 0.450 0.803 RESID 91 (G): -4.976 ----- ----- 0.151 ----- -0.694 RESID 92 (L): 0.852 0.066 ----- -1.125 -0.261 0.049 RESID 93 (K): 2.650 -0.113 ----- 0.818 -0.675 -0.251 RESID 94 (G): 0.124 ----- ----- 0.845 ----- -0.127 RESID 95 (S): ----- 0.467 ----- -0.392 1.455 ----- RESID 96 (T): 3.272 0.451 ----- -0.777 1.576 0.233 RESID 97 (E): 0.208 0.371 ----- -0.018 0.795 -0.171 RESID 98 (G): -0.481 ----- ----- 0.024 ----- -0.423 RESID 99 (S): -0.981 0.593 ----- -1.929 1.952 -0.353 RESID 100 (E): -1.695 -0.063 ----- 0.267 -0.547 0.399 RESID 101 (S): 0.647 -0.194 ----- 0.665 0.349 -0.516 RESID 102 (Y): 2.847 -0.122 ----- -1.193 1.142 0.306 RESID 103 (E): 1.221 0.149 ----- -0.522 1.123 0.702 RESID 104 (E): 1.481 -0.224 ----- 1.444 -0.738 0.158 RESID 105 (D): -1.162 0.403 ----- 0.024 -0.926 -0.079 RESID 106 (P): ----- 0.232 ----- 0.858 0.016 ----- RESID 107 (Y): -1.716 0.079 ----- -0.012 2.836 0.104 RESID 108 (L): -4.679 0.452 ----- -0.535 3.315 0.044 RESID 109 (V): -14.475 -0.074 ----- -0.450 0.707 -0.989 RESID 110 (V): -5.165 -0.220 ----- 2.739 -2.146 0.503 RESID 111 (N): 0.177 -1.029 ----- 0.532 0.083 0.874 RESID 112 (P): ----- 0.055 ----- 0.420 0.481 ----- RESID 113 (N): -0.828 0.036 ----- 0.325 1.587 -0.228 RESID 114 (Y): -1.087 0.179 ----- -1.224 -0.206 0.095 RESID 115 (L): 10.003 -0.622 ----- 1.627 -0.100 0.179 RESID 116 (L): 2.207 -0.240 ----- 0.535 0.293 -0.288 RESID 117 (E): 1.300 0.270 ----- -2.016 1.147 0.063 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 101 Average Difference: 0.825 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 111 Average Difference: -0.059 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 107 Average Difference: -0.158 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 94 Average Difference: -0.222 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 101 Average Difference: -0.051 +/- 0.514 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.284 0.163 RESID 6 (P): CA 63.227 63.227 63.637 -0.410 RESID 6 (P): CB 32.087 32.087 32.083 0.004 RESID 7 (K): N 120.550 120.550 119.534 1.016 RESID 7 (K): HA 4.270 4.270 4.484 -0.214 RESID 7 (K): CA 56.677 56.677 55.199 1.478 RESID 7 (K): CB 33.058 33.058 33.844 -0.786 RESID 7 (K): H 8.324 8.324 7.718 0.606 RESID 8 (A): N 123.879 123.879 123.144 0.735 RESID 8 (A): HA 4.330 4.330 4.351 -0.021 RESID 8 (A): CA 52.823 52.823 52.348 0.475 RESID 8 (A): H 8.237 8.237 8.296 -0.059 RESID 9 (S): N 113.817 113.817 118.812 -4.995 RESID 9 (S): HA 4.419 4.419 4.666 -0.247 RESID 9 (S): CA 58.492 58.492 57.212 1.280 RESID 9 (S): CB 63.935 63.935 63.535 0.400 RESID 9 (S): H 8.099 8.099 8.310 -0.211 RESID 10 (L): N 123.133 123.133 124.636 -1.503 RESID 10 (L): HA 4.399 4.399 3.622 0.777 RESID 10 (L): CA 55.195 55.195 54.992 0.203 RESID 10 (L): CB 42.714 42.714 40.257 2.457 RESID 10 (L): H 8.114 8.114 8.501 -0.387 RESID 11 (R): CB 30.731 30.731 30.998 -0.267 RESID 12 (L): N 122.998 122.998 122.034 0.964 RESID 12 (L): HA 4.306 4.306 4.389 -0.083 RESID 12 (L): CA 54.873 54.873 55.766 -0.893 RESID 12 (L): CB 43.704 43.704 42.264 1.440 RESID 12 (L): H 8.141 8.141 8.019 0.122 RESID 13 (G): N 111.089 111.089 114.282 -3.193 RESID 13 (G): CA 44.968 44.968 45.670 -0.702 RESID 13 (G): H 8.627 8.627 8.966 -0.339 RESID 15 (S): HA 4.240 4.240 4.274 -0.034 RESID 15 (S): CA 61.428 61.428 62.304 -0.876 RESID 15 (S): CB 62.737 62.737 63.184 -0.447 RESID 16 (E): N 122.404 122.404 120.775 1.629 RESID 16 (E): HA 4.340 4.340 4.119 0.221 RESID 16 (E): CA 58.981 58.981 59.206 -0.225 RESID 16 (E): CB 30.172 30.172 28.975 1.197 RESID 16 (E): H 8.115 8.115 8.772 -0.657 RESID 17 (Y): N 118.570 118.570 120.980 -2.410 RESID 17 (Y): HA 4.293 4.293 4.235 0.058 RESID 17 (Y): CA 61.614 61.614 61.661 -0.047 RESID 17 (Y): CB 38.526 38.526 38.568 -0.042 RESID 17 (Y): H 8.377 8.377 8.221 0.156 RESID 18 (S): N 115.078 115.078 115.084 -0.006 RESID 18 (S): H 8.494 8.494 8.354 0.140 RESID 19 (R): N 121.567 121.567 121.329 0.238 RESID 19 (R): HA 4.112 4.112 4.093 0.019 RESID 19 (R): CA 59.757 59.757 58.606 1.151 RESID 19 (R): CB 30.477 30.477 29.741 0.736 RESID 19 (R): H 7.886 7.886 7.460 0.426 RESID 20 (I): N 118.478 118.478 120.592 -2.114 RESID 20 (I): HA 3.723 3.723 3.441 0.282 RESID 20 (I): CA 65.645 65.645 64.070 1.575 RESID 20 (I): CB 32.114 32.114 37.442 -5.328 RESID 20 (I): H 8.341 8.341 8.052 0.289 RESID 21 (S): N 113.845 113.845 115.111 -1.266 RESID 21 (S): H 8.255 8.255 8.433 -0.178 RESID 22 (N): N 117.652 117.652 120.195 -2.543 RESID 22 (N): HA 4.434 4.434 4.452 -0.018 RESID 22 (N): CA 56.923 56.923 55.940 0.983 RESID 22 (N): CB 38.935 38.935 38.824 0.111 RESID 22 (N): H 7.857 7.857 8.030 -0.173 RESID 23 (L): N 118.126 118.126 121.400 -3.274 RESID 23 (L): HA 4.288 4.288 4.082 0.206 RESID 23 (L): CA 58.577 58.577 58.205 0.372 RESID 23 (L): CB 42.525 42.525 40.789 1.736 RESID 23 (L): H 7.610 7.610 7.862 -0.252 RESID 24 (I): N 117.736 117.736 119.334 -1.598 RESID 24 (I): HA 3.773 3.773 3.639 0.134 RESID 24 (I): CA 65.455 65.455 64.374 1.081 RESID 24 (I): CB 37.900 37.900 36.686 1.214 RESID 24 (I): H 8.258 8.258 8.003 0.255 RESID 25 (V): N 119.556 119.556 118.355 1.201 RESID 25 (V): HA 3.402 3.402 3.764 -0.362 RESID 25 (V): CA 67.537 67.537 65.745 1.792 RESID 25 (V): CB 31.726 31.726 30.800 0.926 RESID 25 (V): H 8.409 8.409 7.742 0.667 RESID 26 (L): N 117.511 117.511 121.744 -4.233 RESID 26 (L): HA 4.032 4.032 3.877 0.155 RESID 26 (L): CA 58.304 58.304 58.562 -0.258 RESID 26 (L): CB 41.644 41.644 41.411 0.233 RESID 26 (L): H 8.220 8.220 8.511 -0.291 RESID 27 (H): N 117.057 117.057 118.569 -1.512 RESID 27 (H): HA 4.199 4.199 4.247 -0.048 RESID 27 (H): CA 59.308 59.308 59.774 -0.466 RESID 27 (H): CB 28.652 28.652 30.896 -2.244 RESID 27 (H): H 7.864 7.864 8.157 -0.293 RESID 28 (L): N 117.549 117.549 119.783 -2.234 RESID 28 (L): HA 3.771 3.771 3.992 -0.221 RESID 28 (L): CA 57.922 57.922 58.099 -0.177 RESID 28 (L): CB 41.733 41.733 41.524 0.209 RESID 28 (L): H 8.354 8.354 8.251 0.103 RESID 29 (R): N 118.201 118.201 117.636 0.565 RESID 29 (R): HA 4.055 4.055 4.114 -0.059 RESID 29 (R): CA 59.387 59.387 59.235 0.152 RESID 29 (R): CB 29.812 29.812 29.704 0.108 RESID 29 (R): H 8.385 8.385 8.562 -0.177 RESID 30 (K): N 120.113 120.113 119.600 0.513 RESID 30 (K): HA 4.075 4.075 4.143 -0.068 RESID 30 (K): CA 59.187 59.187 58.221 0.966 RESID 30 (K): CB 31.976 31.976 31.982 -0.006 RESID 30 (K): H 7.555 7.555 7.595 -0.040 RESID 31 (V): N 117.349 117.349 120.527 -3.178 RESID 31 (V): HA 3.606 3.606 3.827 -0.221 RESID 31 (V): CA 65.902 65.902 66.395 -0.493 RESID 31 (V): CB 31.775 31.775 31.228 0.547 RESID 31 (V): H 7.879 7.879 8.193 -0.314 RESID 32 (E): N 118.505 118.505 118.713 -0.208 RESID 32 (E): HA 4.010 4.010 4.023 -0.013 RESID 32 (E): CA 59.206 59.206 59.000 0.206 RESID 32 (E): CB 29.933 29.933 28.887 1.046 RESID 32 (E): H 7.877 7.877 8.629 -0.752 RESID 33 (E): N 116.178 116.178 119.758 -3.580 RESID 33 (E): HA 4.188 4.188 4.141 0.047 RESID 33 (E): CA 58.100 58.100 58.862 -0.762 RESID 33 (E): CB 30.425 30.425 29.616 0.809 RESID 33 (E): H 7.659 7.659 7.545 0.114 RESID 34 (E): N 116.782 116.782 118.625 -1.843 RESID 34 (E): HA 4.349 4.349 4.331 0.018 RESID 34 (E): CA 57.185 57.185 57.631 -0.446 RESID 34 (E): CB 30.522 30.522 29.736 0.786 RESID 34 (E): H 7.901 7.901 7.962 -0.061 RESID 35 (E): N 117.786 117.786 119.084 -1.298 RESID 35 (E): HA 4.354 4.354 4.122 0.233 RESID 35 (E): CA 56.673 56.673 58.161 -1.488 RESID 35 (E): CB 30.065 30.065 29.934 0.131 RESID 35 (E): H 8.187 8.187 8.108 0.079 RESID 36 (D): N 118.476 118.476 116.597 1.879 RESID 36 (D): HA 4.608 4.608 4.406 0.202 RESID 36 (D): CA 55.003 55.003 56.547 -1.544 RESID 36 (D): CB 40.870 40.870 40.121 0.749 RESID 36 (D): H 8.263 8.263 8.718 -0.455 RESID 37 (E): N 118.708 118.708 120.806 -2.098 RESID 37 (E): HA 4.300 4.300 4.406 -0.106 RESID 37 (E): CA 56.778 56.778 55.589 1.189 RESID 37 (E): CB 30.122 30.122 28.982 1.141 RESID 37 (E): H 8.053 8.053 7.584 0.469 RESID 38 (S): N 114.657 114.657 121.468 -6.811 RESID 38 (S): HA 4.325 4.325 4.292 0.033 RESID 38 (S): CA 59.287 59.287 58.159 1.128 RESID 38 (S): CB 64.076 64.076 62.047 2.029 RESID 38 (S): H 8.153 8.153 8.322 -0.169 RESID 39 (A): N 121.405 121.405 123.684 -2.279 RESID 39 (A): HA 4.501 4.501 4.640 -0.139 RESID 39 (A): CA 52.096 52.096 52.339 -0.243 RESID 39 (A): CB 21.333 21.333 19.684 1.649 RESID 39 (A): H 7.611 7.611 7.655 -0.044 RESID 41 (K): HA 4.122 4.122 4.553 -0.431 RESID 41 (K): CA 56.389 56.389 54.898 1.490 RESID 42 (R): N 123.585 123.585 125.850 -2.265 RESID 42 (R): HA 4.370 4.370 3.961 0.409 RESID 42 (R): CA 61.196 61.196 60.004 1.192 RESID 42 (R): H 8.605 8.605 8.927 -0.322 RESID 43 (S): N 113.513 113.513 114.401 -0.888 RESID 43 (S): HA 4.003 4.003 4.321 -0.318 RESID 43 (S): CA 61.082 61.082 60.454 0.628 RESID 43 (S): H 10.216 10.216 8.297 1.919 RESID 44 (E): N 122.552 122.552 121.625 0.927 RESID 44 (E): HA 4.336 4.336 4.171 0.165 RESID 44 (E): CA 58.421 58.421 59.355 -0.934 RESID 44 (E): CB 30.159 30.159 29.375 0.784 RESID 44 (E): H 6.961 6.961 8.379 -1.418 RESID 45 (L): N 123.875 123.875 119.528 4.347 RESID 45 (L): HA 4.443 4.443 4.130 0.313 RESID 45 (L): CA 58.251 58.251 57.837 0.414 RESID 45 (L): CB 42.229 42.229 41.767 0.462 RESID 45 (L): H 8.456 8.456 7.953 0.503 RESID 46 (V): N 118.478 118.478 118.010 0.468 RESID 46 (V): HA 3.585 3.585 3.531 0.054 RESID 46 (V): CA 67.395 67.395 65.022 2.373 RESID 46 (V): H 8.341 8.341 7.355 0.986 RESID 47 (N): N 115.335 115.335 120.222 -4.887 RESID 47 (N): HA 4.463 4.463 4.419 0.044 RESID 47 (N): CA 56.459 56.459 56.581 -0.122 RESID 47 (N): CB 38.343 38.343 38.388 -0.045 RESID 47 (N): H 7.974 7.974 8.292 -0.318 RESID 48 (W): N 120.826 120.826 119.639 1.187 RESID 48 (W): HA 4.125 4.125 4.410 -0.285 RESID 48 (W): CA 62.008 62.008 58.909 3.099 RESID 48 (W): CB 27.510 27.510 28.290 -0.780 RESID 48 (W): H 8.547 8.547 7.786 0.761 RESID 49 (Y): N 120.317 120.317 123.061 -2.744 RESID 49 (Y): HA 4.595 4.595 3.327 1.268 RESID 49 (Y): CA 61.762 61.762 60.938 0.824 RESID 49 (Y): CB 38.794 38.794 37.602 1.192 RESID 49 (Y): H 8.230 8.230 6.615 1.615 RESID 50 (L): N 115.041 115.041 118.247 -3.206 RESID 50 (L): HA 3.719 3.719 3.603 0.116 RESID 50 (L): CA 57.315 57.315 57.773 -0.458 RESID 50 (L): H 8.093 8.093 8.457 -0.364 RESID 51 (K): N 115.061 115.061 118.385 -3.324 RESID 51 (K): HA 4.047 4.047 4.141 -0.094 RESID 51 (K): CA 58.137 58.137 58.845 -0.708 RESID 51 (K): CB 32.007 32.007 32.003 0.004 RESID 51 (K): H 7.506 7.506 7.649 -0.143 RESID 52 (E): N 120.591 120.591 117.332 3.259 RESID 52 (E): HA 3.848 3.848 4.233 -0.385 RESID 52 (E): CA 58.143 58.143 58.745 -0.602 RESID 52 (E): CB 29.008 29.008 30.075 -1.067 RESID 52 (E): H 7.728 7.728 7.543 0.185 RESID 53 (I): N 110.048 110.048 116.323 -6.275 RESID 53 (I): HA 4.275 4.275 3.995 0.280 RESID 53 (I): CA 60.409 60.409 63.562 -3.153 RESID 53 (I): CB 37.080 37.080 37.693 -0.613 RESID 53 (I): H 7.076 7.076 7.817 -0.741 RESID 54 (E): N 122.242 122.242 119.463 2.779 RESID 54 (E): HA 4.013 4.013 4.042 -0.029 RESID 54 (E): CA 58.957 58.957 58.595 0.362 RESID 54 (E): CB 29.393 29.393 28.700 0.693 RESID 54 (E): H 7.064 7.064 8.449 -1.385 RESID 55 (S): N 111.806 111.806 114.770 -2.964 RESID 55 (S): HA 4.267 4.267 4.408 -0.141 RESID 55 (S): CA 60.147 60.147 60.130 0.017 RESID 55 (S): CB 63.137 63.137 63.719 -0.582 RESID 55 (S): H 8.244 8.244 7.533 0.711 RESID 56 (E): N 119.222 119.222 119.928 -0.706 RESID 56 (E): HA 4.380 4.380 4.383 -0.003 RESID 56 (E): CA 56.167 56.167 56.554 -0.387 RESID 56 (E): CB 30.240 30.240 30.517 -0.277 RESID 56 (E): H 8.294 8.294 7.740 0.554 RESID 57 (I): N 119.330 119.330 123.140 -3.810 RESID 57 (I): HA 4.111 4.111 3.874 0.237 RESID 57 (I): CA 61.263 61.263 61.489 -0.226 RESID 57 (I): CB 38.655 38.655 36.153 2.502 RESID 57 (I): H 7.521 7.521 7.879 -0.358 RESID 58 (D): N 123.972 123.972 127.481 -3.509 RESID 58 (D): HA 4.823 4.823 4.608 0.215 RESID 58 (D): CA 54.359 54.359 54.151 0.208 RESID 58 (D): CB 42.306 42.306 41.962 0.344 RESID 58 (D): H 8.595 8.595 8.502 0.093 RESID 59 (S): N 111.368 111.368 116.110 -4.742 RESID 59 (S): HA 4.776 4.776 4.644 0.132 RESID 59 (S): CA 57.195 57.195 57.166 0.029 RESID 59 (S): CB 65.948 65.948 65.304 0.644 RESID 59 (S): H 7.551 7.551 7.844 -0.293 RESID 60 (E): N 122.920 122.920 125.882 -2.962 RESID 60 (E): HA 4.079 4.079 3.878 0.201 RESID 60 (E): CA 59.547 59.547 60.019 -0.472 RESID 60 (E): CB 29.547 29.547 29.741 -0.194 RESID 60 (E): H 9.019 9.019 9.141 -0.122 RESID 61 (E): N 118.001 118.001 117.766 0.235 RESID 61 (E): HA 4.022 4.022 4.048 -0.026 RESID 61 (E): CA 59.950 59.950 59.355 0.595 RESID 61 (E): CB 29.410 29.410 28.861 0.548 RESID 61 (E): H 8.704 8.704 8.770 -0.066 RESID 62 (E): N 118.849 118.849 119.619 -0.770 RESID 62 (E): HA 4.289 4.289 4.072 0.217 RESID 62 (E): CA 58.636 58.636 58.697 -0.061 RESID 62 (E): CB 30.075 30.075 29.153 0.922 RESID 62 (E): H 7.863 7.863 7.644 0.219 RESID 63 (L): N 121.567 121.567 121.574 -0.007 RESID 63 (L): HA 3.976 3.976 4.007 -0.031 RESID 63 (L): CA 59.050 59.050 57.885 1.165 RESID 63 (L): CB 41.601 41.601 41.822 -0.221 RESID 63 (L): H 7.886 7.886 7.506 0.380 RESID 64 (I): N 117.805 117.805 118.615 -0.810 RESID 64 (I): HA 3.701 3.701 3.465 0.236 RESID 64 (I): CA 64.525 64.525 65.819 -1.294 RESID 64 (I): CB 37.725 37.725 37.422 0.303 RESID 64 (I): H 8.076 8.076 8.521 -0.445 RESID 65 (N): N 117.976 117.976 118.546 -0.570 RESID 65 (N): HA 4.514 4.514 4.367 0.147 RESID 65 (N): CA 56.576 56.576 56.592 -0.016 RESID 65 (N): CB 38.598 38.598 38.460 0.138 RESID 65 (N): H 7.883 7.883 8.201 -0.318 RESID 66 (K): N 118.172 118.172 119.952 -1.780 RESID 66 (K): HA 4.105 4.105 4.001 0.104 RESID 66 (K): CA 58.605 58.605 59.184 -0.579 RESID 66 (K): CB 32.026 32.026 31.994 0.032 RESID 66 (K): H 8.592 8.592 8.255 0.337 RESID 67 (K): N 120.585 120.585 118.670 1.915 RESID 67 (K): HA 3.931 3.931 4.031 -0.100 RESID 67 (K): CA 60.358 60.358 59.556 0.802 RESID 67 (K): CB 32.837 32.837 32.254 0.584 RESID 67 (K): H 8.651 8.651 8.078 0.573 RESID 68 (R): N 116.611 116.611 119.457 -2.846 RESID 68 (R): HA 4.178 4.178 4.132 0.046 RESID 68 (R): CA 59.334 59.334 59.338 -0.004 RESID 68 (R): H 8.059 8.059 7.830 0.229 RESID 69 (I): N 118.775 118.775 121.112 -2.337 RESID 69 (I): HA 3.744 3.744 3.868 -0.124 RESID 69 (I): CA 65.258 65.258 63.857 1.401 RESID 69 (I): CB 37.850 37.850 37.180 0.670 RESID 69 (I): H 7.921 7.921 8.470 -0.549 RESID 70 (I): N 118.478 118.478 121.157 -2.679 RESID 70 (I): HA 3.901 3.901 3.509 0.392 RESID 70 (I): CA 62.723 62.723 64.442 -1.719 RESID 70 (I): CB 37.267 37.267 37.813 -0.546 RESID 70 (I): H 8.341 8.341 8.517 -0.176 RESID 71 (E): N 120.865 120.865 119.929 0.936 RESID 71 (E): HA 3.875 3.875 3.855 0.020 RESID 71 (E): CA 60.748 60.748 60.081 0.667 RESID 71 (E): CB 29.448 29.448 29.429 0.019 RESID 71 (E): H 8.360 8.360 7.785 0.575 RESID 72 (K): N 121.132 121.132 120.191 0.941 RESID 72 (K): HA 4.256 4.256 4.095 0.162 RESID 72 (K): CA 59.631 59.631 59.831 -0.200 RESID 72 (K): CB 32.296 32.296 32.331 -0.035 RESID 72 (K): H 8.057 8.057 7.960 0.097 RESID 73 (V): N 121.358 121.358 119.409 1.949 RESID 73 (V): HA 3.735 3.735 3.815 -0.080 RESID 73 (V): CA 67.502 67.502 66.648 0.854 RESID 73 (V): H 8.594 8.594 8.317 0.277 RESID 74 (I): HA 3.493 3.493 3.622 -0.129 RESID 74 (I): CA 66.150 66.150 65.842 0.308 RESID 75 (H): N 121.155 121.155 120.225 0.930 RESID 75 (H): HA 4.434 4.434 4.508 -0.074 RESID 75 (H): CA 61.126 61.126 59.167 1.958 RESID 75 (H): CB 30.587 30.587 30.047 0.540 RESID 75 (H): H 8.372 8.372 8.532 -0.160 RESID 76 (R): N 120.709 120.709 119.201 1.508 RESID 76 (R): HA 4.141 4.141 4.278 -0.137 RESID 76 (R): CA 60.100 60.100 59.454 0.646 RESID 76 (R): CB 30.298 30.298 30.501 -0.203 RESID 76 (R): H 8.426 8.426 8.155 0.271 RESID 77 (L): N 120.335 120.335 119.336 0.999 RESID 77 (L): HA 4.288 4.288 4.347 -0.059 RESID 77 (L): CA 57.960 57.960 58.480 -0.520 RESID 77 (L): CB 43.583 43.583 42.400 1.183 RESID 77 (L): H 9.153 9.153 8.563 0.590 RESID 78 (T): N 112.289 112.289 108.179 4.110 RESID 78 (T): HA 4.476 4.476 4.363 0.113 RESID 78 (T): CA 64.323 64.323 63.885 0.438 RESID 78 (T): CB 69.796 69.796 69.000 0.796 RESID 78 (T): H 7.887 7.887 7.943 -0.056 RESID 79 (H): N 115.654 115.654 117.944 -2.290 RESID 79 (H): HA 4.399 4.399 4.582 -0.183 RESID 79 (H): CA 58.384 58.384 57.399 0.985 RESID 79 (H): CB 30.484 30.484 31.873 -1.389 RESID 79 (H): H 8.363 8.363 7.790 0.573 RESID 80 (Y): HA 4.725 4.725 4.350 0.375 RESID 80 (Y): CA 59.155 59.155 60.711 -1.556 RESID 80 (Y): CB 39.218 39.218 38.797 0.421 RESID 81 (D): N 115.629 115.629 117.815 -2.186 RESID 81 (D): HA 4.686 4.686 4.451 0.235 RESID 81 (D): CA 55.846 55.846 56.561 -0.715 RESID 81 (D): CB 42.154 42.154 41.637 0.517 RESID 81 (D): H 8.233 8.233 8.209 0.024 RESID 82 (H): N 109.441 109.441 115.586 -6.145 RESID 82 (H): HA 4.507 4.507 4.147 0.360 RESID 82 (H): CA 56.966 56.966 56.692 0.274 RESID 82 (H): CB 26.129 26.129 28.398 -2.269 RESID 82 (H): H 6.706 6.706 8.090 -1.384 RESID 83 (V): N 118.767 118.767 111.787 6.980 RESID 83 (V): HA 3.601 3.601 4.087 -0.486 RESID 83 (V): CA 64.878 64.878 61.873 3.005 RESID 83 (V): CB 33.854 33.854 32.060 1.794 RESID 83 (V): H 8.199 8.199 7.575 0.624 RESID 84 (L): N 114.413 114.413 122.974 -8.561 RESID 84 (L): HA 5.165 5.165 4.845 0.320 RESID 84 (L): CA 51.953 51.953 54.023 -2.070 RESID 84 (L): CB 43.851 43.851 42.452 1.399 RESID 84 (L): H 6.977 6.977 7.480 -0.503 RESID 85 (I): N 117.795 117.795 126.249 -8.454 RESID 85 (I): HA 4.272 4.272 4.244 0.028 RESID 85 (I): CA 59.708 59.708 61.051 -1.343 RESID 85 (I): H 9.010 9.010 9.310 -0.300 RESID 86 (E): N 121.674 121.674 125.759 -4.085 RESID 86 (E): HA 5.032 5.032 5.163 -0.131 RESID 86 (E): CA 54.850 54.850 55.162 -0.312 RESID 86 (E): CB 30.931 30.931 32.854 -1.923 RESID 86 (E): H 8.236 8.236 8.403 -0.167 RESID 87 (L): N 124.890 124.890 122.911 1.979 RESID 87 (L): HA 4.701 4.701 4.632 0.069 RESID 87 (L): CA 54.367 54.367 55.166 -0.799 RESID 87 (L): CB 43.603 43.603 42.750 0.853 RESID 87 (L): H 9.036 9.036 8.933 0.103 RESID 88 (T): N 113.845 113.845 113.433 0.412 RESID 88 (T): HA 4.556 4.556 4.543 0.013 RESID 88 (T): CA 61.399 61.399 61.096 0.303 RESID 88 (T): CB 70.355 70.355 70.751 -0.396 RESID 88 (T): H 8.255 8.255 7.656 0.599 RESID 89 (Q): N 120.872 120.872 123.658 -2.786 RESID 89 (Q): HA 4.250 4.250 4.264 -0.014 RESID 89 (Q): CA 56.846 56.846 56.291 0.555 RESID 89 (Q): CB 29.566 29.566 29.405 0.161 RESID 89 (Q): H 8.626 8.626 8.728 -0.102 RESID 90 (A): N 122.823 122.823 121.259 1.564 RESID 90 (A): HA 4.242 4.242 4.299 -0.057 RESID 90 (A): CA 53.229 53.229 53.308 -0.079 RESID 90 (A): CB 19.646 19.646 18.499 1.147 RESID 90 (A): H 8.243 8.243 7.360 0.883 RESID 91 (G): N 106.797 106.797 111.397 -4.600 RESID 91 (G): CA 45.693 45.693 45.196 0.497 RESID 91 (G): H 8.197 8.197 8.821 -0.624 RESID 92 (L): N 120.790 120.790 115.459 5.331 RESID 92 (L): HA 4.336 4.336 4.640 -0.304 RESID 92 (L): CA 55.589 55.589 55.431 0.158 RESID 92 (L): CB 42.484 42.484 41.424 1.060 RESID 92 (L): H 7.938 7.938 7.341 0.597 RESID 93 (K): N 119.846 119.846 121.999 -2.153 RESID 93 (K): HA 4.332 4.332 4.433 -0.101 RESID 93 (K): CA 56.653 56.653 56.575 0.078 RESID 93 (K): CB 32.891 32.891 33.578 -0.687 RESID 93 (K): H 8.239 8.239 8.041 0.198 RESID 94 (G): N 109.005 109.005 109.146 -0.141 RESID 94 (G): CA 45.580 45.580 44.851 0.729 RESID 94 (G): H 8.286 8.286 8.020 0.266 RESID 95 (S): HA 4.598 4.598 4.738 -0.140 RESID 95 (S): CA 58.289 58.289 57.070 1.219 RESID 95 (S): CB 64.031 64.031 64.050 -0.019 RESID 96 (T): N 114.649 114.649 121.965 -7.316 RESID 96 (T): HA 4.439 4.439 4.222 0.217 RESID 96 (T): CA 61.975 61.975 64.596 -2.621 RESID 96 (T): CB 69.762 69.762 69.013 0.750 RESID 96 (T): H 8.249 8.249 8.636 -0.387 RESID 97 (E): N 122.313 122.313 119.418 2.895 RESID 97 (E): HA 4.332 4.332 4.427 -0.095 RESID 97 (E): CA 57.028 57.028 56.067 0.961 RESID 97 (E): CB 30.313 30.313 30.158 0.155 RESID 97 (E): H 8.405 8.405 8.294 0.111 RESID 98 (G): N 109.638 109.638 109.962 -0.324 RESID 98 (G): CA 45.595 45.595 45.023 0.572 RESID 98 (G): H 8.444 8.444 7.559 0.885 RESID 99 (S): N 114.657 114.657 118.346 -3.689 RESID 99 (S): HA 4.495 4.495 4.577 -0.082 RESID 99 (S): CA 58.572 58.572 57.014 1.558 RESID 99 (S): CB 63.997 63.997 64.568 -0.571 RESID 99 (S): H 8.153 8.153 8.265 -0.112 RESID 100 (E): N 121.768 121.768 122.215 -0.447 RESID 100 (E): HA 4.364 4.364 4.515 -0.151 RESID 100 (E): CA 57.011 57.011 56.481 0.530 RESID 100 (E): CB 30.183 30.183 29.473 0.710 RESID 100 (E): H 8.560 8.560 8.812 -0.252 RESID 101 (S): N 115.160 115.160 119.806 -4.646 RESID 101 (S): HA 4.483 4.483 4.452 0.031 RESID 101 (S): CA 58.472 58.472 58.112 0.360 RESID 101 (S): CB 63.958 63.958 63.363 0.595 RESID 101 (S): H 8.191 8.191 8.713 -0.522 RESID 102 (Y): N 121.885 121.885 118.487 3.398 RESID 102 (Y): HA 4.582 4.582 4.355 0.227 RESID 102 (Y): CA 58.226 58.226 57.965 0.261 RESID 102 (Y): CB 38.891 38.891 37.793 1.098 RESID 102 (Y): H 8.167 8.167 8.009 0.158 RESID 103 (E): N 121.193 121.193 121.123 0.070 RESID 103 (E): HA 4.212 4.212 3.966 0.246 RESID 103 (E): CA 56.638 56.638 54.969 1.669 RESID 103 (E): CB 30.566 30.566 29.882 0.684 RESID 103 (E): H 8.208 8.208 7.201 1.007 RESID 104 (E): N 120.746 120.746 121.466 -0.720 RESID 104 (E): HA 4.167 4.167 4.276 -0.109 RESID 104 (E): CA 57.330 57.330 56.725 0.605 RESID 104 (E): CB 30.352 30.352 29.834 0.518 RESID 104 (E): H 8.203 8.203 8.329 -0.126 RESID 105 (D): N 119.294 119.294 125.911 -6.617 RESID 105 (D): HA 5.111 5.111 4.727 0.384 RESID 105 (D): CA 51.730 51.730 53.099 -1.369 RESID 105 (D): CB 40.419 40.419 40.663 -0.244 RESID 105 (D): H 8.194 8.194 8.565 -0.371 RESID 106 (P): HA 4.464 4.464 4.421 0.043 RESID 106 (P): CA 62.868 62.868 62.958 -0.090 RESID 106 (P): CB 32.475 32.475 32.190 0.285 RESID 107 (Y): N 116.105 116.105 112.715 3.390 RESID 107 (Y): HA 4.454 4.454 4.034 0.420 RESID 107 (Y): CA 59.045 59.045 59.401 -0.356 RESID 107 (Y): CB 39.683 39.683 37.202 2.481 RESID 107 (Y): H 8.214 8.214 8.168 0.046 RESID 108 (L): N 121.358 121.358 119.811 1.547 RESID 108 (L): HA 5.462 5.462 5.028 0.434 RESID 108 (L): CA 53.489 53.489 54.120 -0.631 RESID 108 (L): CB 45.876 45.876 41.588 4.288 RESID 108 (L): H 8.594 8.594 8.686 -0.092 RESID 109 (V): N 109.428 109.428 124.775 -15.347 RESID 109 (V): HA 4.733 4.733 4.770 -0.037 RESID 109 (V): CA 58.605 58.605 60.313 -1.708 RESID 109 (V): CB 36.111 36.111 36.226 -0.115 RESID 109 (V): H 8.209 8.209 8.692 -0.483 RESID 110 (V): N 120.456 120.456 126.406 -5.950 RESID 110 (V): HA 4.152 4.152 4.730 -0.578 RESID 110 (V): CA 62.909 62.909 59.213 3.696 RESID 110 (V): CB 32.103 32.103 34.121 -2.018 RESID 110 (V): H 8.769 8.769 8.270 0.499 RESID 111 (N): N 125.763 125.763 127.454 -1.691 RESID 111 (N): HA 4.145 4.145 4.825 -0.680 RESID 111 (N): CA 51.289 51.289 52.495 -1.206 RESID 111 (N): CB 39.264 39.264 38.338 0.926 RESID 111 (N): H 8.891 8.891 8.294 0.597 RESID 112 (P): HA 4.461 4.461 4.428 0.033 RESID 112 (P): CA 64.380 64.380 63.725 0.655 RESID 112 (P): CB 32.349 32.349 32.076 0.273 RESID 113 (N): N 113.817 113.817 118.472 -4.655 RESID 113 (N): HA 4.703 4.703 4.916 -0.213 RESID 113 (N): CA 53.549 53.549 52.716 0.833 RESID 113 (N): CB 38.945 38.945 39.251 -0.306 RESID 113 (N): H 8.099 8.099 7.924 0.175 RESID 114 (Y): N 120.291 120.291 124.482 -4.191 RESID 114 (Y): HA 4.442 4.442 4.699 -0.257 RESID 114 (Y): CA 59.070 59.070 57.724 1.346 RESID 114 (Y): CB 39.129 39.129 39.674 -0.545 RESID 114 (Y): H 7.816 7.816 8.452 -0.636 RESID 115 (L): N 124.140 124.140 124.318 -0.178 RESID 115 (L): HA 4.214 4.214 4.987 -0.773 RESID 115 (L): CA 54.756 54.756 53.201 1.555 RESID 115 (L): CB 42.517 42.517 43.254 -0.737 RESID 115 (L): H 7.699 7.699 8.080 -0.381 RESID 116 (L): N 121.830 121.830 115.512 6.318 RESID 116 (L): HA 4.307 4.307 4.919 -0.612 RESID 116 (L): CA 55.142 55.142 53.793 1.349 RESID 116 (L): CB 42.574 42.574 42.721 -0.147 RESID 116 (L): H 7.831 7.831 8.134 -0.303 RESID 117 (E): N 121.586 121.586 121.503 0.083 RESID 117 (E): HA 4.342 4.342 3.967 0.375 RESID 117 (E): CA 56.310 56.310 57.845 -1.535 RESID 117 (E): CB 30.930 30.930 29.723 1.207 RESID 117 (E): H 8.182 8.182 8.321 -0.139 N HA C CA CB H RESID 7 (K): 1.016 -0.214 ----- 1.478 -0.786 0.606 RESID 8 (A): 0.735 -0.021 ----- 0.475 ----- -0.059 RESID 9 (S): -4.995 -0.247 ----- 1.280 0.400 -0.211 RESID 10 (L): -1.503 0.777 ----- 0.203 2.457 -0.387 RESID 11 (R): ----- ----- ----- ----- -0.267 ----- RESID 12 (L): 0.964 -0.083 ----- -0.893 1.440 0.122 RESID 13 (G): -3.193 ----- ----- -0.702 ----- -0.339 RESID 15 (S): ----- -0.034 ----- -0.876 -0.447 ----- RESID 16 (E): 1.629 0.221 ----- -0.225 1.197 -0.657 RESID 17 (Y): -2.410 0.058 ----- -0.047 -0.042 0.156 RESID 18 (S): -0.006 ----- ----- ----- ----- 0.140 RESID 19 (R): 0.238 0.019 ----- 1.151 0.736 0.426 RESID 20 (I): -2.114 0.282 ----- 1.575 -5.328 0.289 RESID 21 (S): -1.266 ----- ----- ----- ----- -0.178 RESID 22 (N): -2.543 -0.018 ----- 0.983 0.111 -0.173 RESID 23 (L): -3.274 0.206 ----- 0.372 1.736 -0.252 RESID 24 (I): -1.598 0.134 ----- 1.081 1.214 0.255 RESID 25 (V): 1.201 -0.362 ----- 1.792 0.926 0.667 RESID 26 (L): -4.233 0.155 ----- -0.258 0.233 -0.291 RESID 27 (H): -1.512 -0.048 ----- -0.466 -2.244 -0.293 RESID 28 (L): -2.234 -0.221 ----- -0.177 0.209 0.103 RESID 29 (R): 0.565 -0.059 ----- 0.152 0.108 -0.177 RESID 30 (K): 0.513 -0.068 ----- 0.966 -0.006 -0.040 RESID 31 (V): -3.178 -0.221 ----- -0.493 0.547 -0.314 RESID 32 (E): -0.208 -0.013 ----- 0.206 1.046 -0.752 RESID 33 (E): -3.580 0.047 ----- -0.762 0.809 0.114 RESID 34 (E): -1.843 0.018 ----- -0.446 0.786 -0.061 RESID 35 (E): -1.298 0.233 ----- -1.488 0.131 0.079 RESID 36 (D): 1.879 0.202 ----- -1.544 0.749 -0.455 RESID 37 (E): -2.098 -0.106 ----- 1.189 1.141 0.469 RESID 38 (S): -6.811 0.033 ----- 1.128 2.029 -0.169 RESID 39 (A): -2.279 -0.139 ----- -0.243 1.649 -0.044 RESID 41 (K): ----- -0.431 ----- 1.490 ----- ----- RESID 42 (R): -2.265 0.409 ----- 1.192 ----- -0.322 RESID 43 (S): -0.888 -0.318 ----- 0.628 ----- 1.919 RESID 44 (E): 0.927 0.165 ----- -0.934 0.784 -1.418 RESID 45 (L): 4.347 0.313 ----- 0.414 0.462 0.503 RESID 46 (V): 0.468 0.054 ----- 2.373 ----- 0.986 RESID 47 (N): -4.887 0.044 ----- -0.122 -0.045 -0.318 RESID 48 (W): 1.187 -0.285 ----- 3.099 -0.780 0.761 RESID 49 (Y): -2.744 1.268 ----- 0.824 1.192 1.615 RESID 50 (L): -3.206 0.116 ----- -0.458 ----- -0.364 RESID 51 (K): -3.324 -0.094 ----- -0.708 0.004 -0.143 RESID 52 (E): 3.259 -0.385 ----- -0.602 -1.067 0.185 RESID 53 (I): -6.275 0.280 ----- -3.153 -0.613 -0.741 RESID 54 (E): 2.779 -0.029 ----- 0.362 0.693 -1.385 RESID 55 (S): -2.964 -0.141 ----- 0.017 -0.582 0.711 RESID 56 (E): -0.706 -0.003 ----- -0.387 -0.277 0.554 RESID 57 (I): -3.810 0.237 ----- -0.226 2.502 -0.358 RESID 58 (D): -3.509 0.215 ----- 0.208 0.344 0.093 RESID 59 (S): -4.742 0.132 ----- 0.029 0.644 -0.293 RESID 60 (E): -2.962 0.201 ----- -0.472 -0.194 -0.122 RESID 61 (E): 0.235 -0.026 ----- 0.595 0.548 -0.066 RESID 62 (E): -0.770 0.217 ----- -0.061 0.922 0.219 RESID 63 (L): -0.007 -0.031 ----- 1.165 -0.221 0.380 RESID 64 (I): -0.810 0.236 ----- -1.294 0.303 -0.445 RESID 65 (N): -0.570 0.147 ----- -0.016 0.138 -0.318 RESID 66 (K): -1.780 0.104 ----- -0.579 0.032 0.337 RESID 67 (K): 1.915 -0.100 ----- 0.802 0.584 0.573 RESID 68 (R): -2.846 0.046 ----- -0.004 ----- 0.229 RESID 69 (I): -2.337 -0.124 ----- 1.401 0.670 -0.549 RESID 70 (I): -2.679 0.392 ----- -1.719 -0.546 -0.176 RESID 71 (E): 0.936 0.020 ----- 0.667 0.019 0.575 RESID 72 (K): 0.941 0.162 ----- -0.200 -0.035 0.097 RESID 73 (V): 1.949 -0.080 ----- 0.854 ----- 0.277 RESID 74 (I): ----- -0.129 ----- 0.308 ----- ----- RESID 75 (H): 0.930 -0.074 ----- 1.958 0.540 -0.160 RESID 76 (R): 1.508 -0.137 ----- 0.646 -0.203 0.271 RESID 77 (L): 0.999 -0.059 ----- -0.520 1.183 0.590 RESID 78 (T): 4.110 0.113 ----- 0.438 0.796 -0.056 RESID 79 (H): -2.290 -0.183 ----- 0.985 -1.389 0.573 RESID 80 (Y): ----- 0.375 ----- -1.556 0.421 ----- RESID 81 (D): -2.186 0.235 ----- -0.715 0.517 0.024 RESID 82 (H): -6.145 0.360 ----- 0.274 -2.269 -1.384 RESID 83 (V): 6.980 -0.486 ----- 3.005 1.794 0.624 RESID 84 (L): -8.561 0.320 ----- -2.070 1.399 -0.503 RESID 85 (I): -8.454 0.028 ----- -1.343 ----- -0.300 RESID 86 (E): -4.085 -0.131 ----- -0.312 -1.923 -0.167 RESID 87 (L): 1.979 0.069 ----- -0.799 0.853 0.103 RESID 88 (T): 0.412 0.013 ----- 0.303 -0.396 0.599 RESID 89 (Q): -2.786 -0.014 ----- 0.555 0.161 -0.102 RESID 90 (A): 1.564 -0.057 ----- -0.079 1.147 0.883 RESID 91 (G): -4.600 ----- ----- 0.497 ----- -0.624 RESID 92 (L): 5.331 -0.304 ----- 0.158 1.060 0.597 RESID 93 (K): -2.153 -0.101 ----- 0.078 -0.687 0.198 RESID 94 (G): -0.141 ----- ----- 0.729 ----- 0.266 RESID 95 (S): ----- -0.140 ----- 1.219 -0.019 ----- RESID 96 (T): -7.316 0.217 ----- -2.621 0.750 -0.387 RESID 97 (E): 2.895 -0.095 ----- 0.961 0.155 0.111 RESID 98 (G): -0.324 ----- ----- 0.572 ----- 0.885 RESID 99 (S): -3.689 -0.082 ----- 1.558 -0.571 -0.112 RESID 100 (E): -0.447 -0.151 ----- 0.530 0.710 -0.252 RESID 101 (S): -4.646 0.031 ----- 0.360 0.595 -0.522 RESID 102 (Y): 3.398 0.227 ----- 0.261 1.098 0.158 RESID 103 (E): 0.070 0.246 ----- 1.669 0.684 1.007 RESID 104 (E): -0.720 -0.109 ----- 0.605 0.518 -0.126 RESID 105 (D): -6.617 0.384 ----- -1.369 -0.244 -0.371 RESID 106 (P): ----- 0.043 ----- -0.090 0.285 ----- RESID 107 (Y): 3.390 0.420 ----- -0.356 2.481 0.046 RESID 108 (L): 1.547 0.434 ----- -0.631 4.288 -0.092 RESID 109 (V): -15.347 -0.037 ----- -1.708 -0.115 -0.483 RESID 110 (V): -5.950 -0.578 ----- 3.696 -2.018 0.499 RESID 111 (N): -1.691 -0.680 ----- -1.206 0.926 0.597 RESID 112 (P): ----- 0.033 ----- 0.655 0.273 ----- RESID 113 (N): -4.655 -0.213 ----- 0.833 -0.306 0.175 RESID 114 (Y): -4.191 -0.257 ----- 1.346 -0.545 -0.636 RESID 115 (L): -0.178 -0.773 ----- 1.555 -0.737 -0.381 RESID 116 (L): 6.318 -0.612 ----- 1.349 -0.147 -0.303 RESID 117 (E): 0.083 0.375 ----- -1.535 1.207 -0.139 DATA CS_STAT_INFO N RMS: 3.583 ppm Count: 101 Average Difference: 1.329 +/- 3.344 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 111 Average Difference: -0.042 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 107 Average Difference: -0.190 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 94 Average Difference: -0.301 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 101 Average Difference: -0.027 +/- 0.535 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.470 -0.023 RESID 6 (P): CA 63.227 63.227 62.519 0.708 RESID 6 (P): CB 32.087 32.087 31.856 0.231 RESID 7 (K): N 120.550 120.550 126.348 -5.798 RESID 7 (K): HA 4.270 4.270 4.252 0.018 RESID 7 (K): CA 56.677 56.677 55.989 0.688 RESID 7 (K): CB 33.058 33.058 32.524 0.534 RESID 7 (K): H 8.324 8.324 8.340 -0.016 RESID 8 (A): N 123.879 123.879 131.661 -7.782 RESID 8 (A): HA 4.330 4.330 3.813 0.517 RESID 8 (A): CA 52.823 52.823 54.360 -1.537 RESID 8 (A): H 8.237 8.237 8.726 -0.489 RESID 9 (S): N 113.817 113.817 113.608 0.209 RESID 9 (S): HA 4.419 4.419 4.054 0.365 RESID 9 (S): CA 58.492 58.492 60.826 -2.334 RESID 9 (S): CB 63.935 63.935 62.025 1.911 RESID 9 (S): H 8.099 8.099 8.354 -0.255 RESID 10 (L): N 123.133 123.133 123.274 -0.141 RESID 10 (L): HA 4.399 4.399 4.107 0.292 RESID 10 (L): CA 55.195 55.195 54.593 0.602 RESID 10 (L): CB 42.714 42.714 41.655 1.059 RESID 10 (L): H 8.114 8.114 7.968 0.146 RESID 11 (R): CB 30.731 30.731 31.081 -0.350 RESID 12 (L): N 122.998 122.998 120.082 2.916 RESID 12 (L): HA 4.306 4.306 4.476 -0.170 RESID 12 (L): CA 54.873 54.873 55.056 -0.183 RESID 12 (L): CB 43.704 43.704 42.787 0.917 RESID 12 (L): H 8.141 8.141 8.106 0.035 RESID 13 (G): N 111.089 111.089 104.944 6.145 RESID 13 (G): CA 44.968 44.968 44.585 0.383 RESID 13 (G): H 8.627 8.627 7.539 1.088 RESID 15 (S): HA 4.240 4.240 4.229 0.011 RESID 15 (S): CA 61.428 61.428 62.368 -0.940 RESID 15 (S): CB 62.737 62.737 62.581 0.156 RESID 16 (E): N 122.404 122.404 120.944 1.460 RESID 16 (E): HA 4.340 4.340 4.051 0.289 RESID 16 (E): CA 58.981 58.981 60.037 -1.056 RESID 16 (E): CB 30.172 30.172 28.751 1.421 RESID 16 (E): H 8.115 8.115 8.916 -0.801 RESID 17 (Y): N 118.570 118.570 118.573 -0.003 RESID 17 (Y): HA 4.293 4.293 4.091 0.202 RESID 17 (Y): CA 61.614 61.614 61.962 -0.348 RESID 17 (Y): CB 38.526 38.526 38.134 0.392 RESID 17 (Y): H 8.377 8.377 8.255 0.122 RESID 18 (S): N 115.078 115.078 114.717 0.361 RESID 18 (S): H 8.494 8.494 8.321 0.173 RESID 19 (R): N 121.567 121.567 120.657 0.910 RESID 19 (R): HA 4.112 4.112 4.203 -0.091 RESID 19 (R): CA 59.757 59.757 58.217 1.540 RESID 19 (R): CB 30.477 30.477 29.867 0.610 RESID 19 (R): H 7.886 7.886 8.203 -0.317 RESID 20 (I): N 118.478 118.478 122.503 -4.025 RESID 20 (I): HA 3.723 3.723 3.496 0.227 RESID 20 (I): CA 65.645 65.645 63.595 2.050 RESID 20 (I): CB 32.114 32.114 37.959 -5.845 RESID 20 (I): H 8.341 8.341 8.059 0.282 RESID 21 (S): N 113.845 113.845 116.274 -2.429 RESID 21 (S): H 8.255 8.255 8.746 -0.491 RESID 22 (N): N 117.652 117.652 120.107 -2.455 RESID 22 (N): HA 4.434 4.434 4.509 -0.075 RESID 22 (N): CA 56.923 56.923 56.032 0.891 RESID 22 (N): CB 38.935 38.935 38.374 0.561 RESID 22 (N): H 7.857 7.857 8.082 -0.225 RESID 23 (L): N 118.126 118.126 120.699 -2.573 RESID 23 (L): HA 4.288 4.288 4.238 0.050 RESID 23 (L): CA 58.577 58.577 58.589 -0.012 RESID 23 (L): CB 42.525 42.525 41.669 0.856 RESID 23 (L): H 7.610 7.610 7.446 0.164 RESID 24 (I): N 117.736 117.736 118.715 -0.979 RESID 24 (I): HA 3.773 3.773 3.964 -0.191 RESID 24 (I): CA 65.455 65.455 63.156 2.299 RESID 24 (I): CB 37.900 37.900 38.075 -0.175 RESID 24 (I): H 8.258 8.258 7.379 0.879 RESID 25 (V): N 119.556 119.556 120.831 -1.275 RESID 25 (V): HA 3.402 3.402 3.518 -0.116 RESID 25 (V): CA 67.537 67.537 67.197 0.340 RESID 25 (V): CB 31.726 31.726 31.618 0.108 RESID 25 (V): H 8.409 8.409 7.742 0.667 RESID 26 (L): N 117.511 117.511 119.659 -2.148 RESID 26 (L): HA 4.032 4.032 3.943 0.089 RESID 26 (L): CA 58.304 58.304 58.371 -0.067 RESID 26 (L): CB 41.644 41.644 41.614 0.030 RESID 26 (L): H 8.220 8.220 8.639 -0.419 RESID 27 (H): N 117.057 117.057 119.289 -2.232 RESID 27 (H): HA 4.199 4.199 4.254 -0.055 RESID 27 (H): CA 59.308 59.308 60.017 -0.709 RESID 27 (H): CB 28.652 28.652 30.730 -2.078 RESID 27 (H): H 7.864 7.864 8.343 -0.479 RESID 28 (L): N 117.549 117.549 120.188 -2.639 RESID 28 (L): HA 3.771 3.771 4.061 -0.290 RESID 28 (L): CA 57.922 57.922 57.416 0.506 RESID 28 (L): CB 41.733 41.733 41.105 0.628 RESID 28 (L): H 8.354 8.354 8.371 -0.017 RESID 29 (R): N 118.201 118.201 118.466 -0.265 RESID 29 (R): HA 4.055 4.055 4.070 -0.015 RESID 29 (R): CA 59.387 59.387 60.020 -0.633 RESID 29 (R): CB 29.812 29.812 29.958 -0.146 RESID 29 (R): H 8.385 8.385 8.474 -0.089 RESID 30 (K): N 120.113 120.113 119.839 0.274 RESID 30 (K): HA 4.075 4.075 4.067 0.008 RESID 30 (K): CA 59.187 59.187 59.481 -0.294 RESID 30 (K): CB 31.976 31.976 32.561 -0.585 RESID 30 (K): H 7.555 7.555 7.871 -0.316 RESID 31 (V): N 117.349 117.349 116.195 1.154 RESID 31 (V): HA 3.606 3.606 3.656 -0.050 RESID 31 (V): CA 65.902 65.902 65.653 0.249 RESID 31 (V): CB 31.775 31.775 31.214 0.561 RESID 31 (V): H 7.879 7.879 7.586 0.293 RESID 32 (E): N 118.505 118.505 119.564 -1.059 RESID 32 (E): HA 4.010 4.010 3.991 0.019 RESID 32 (E): CA 59.206 59.206 59.272 -0.066 RESID 32 (E): CB 29.933 29.933 28.895 1.038 RESID 32 (E): H 7.877 7.877 8.654 -0.777 RESID 33 (E): N 116.178 116.178 119.753 -3.575 RESID 33 (E): HA 4.188 4.188 4.138 0.050 RESID 33 (E): CA 58.100 58.100 58.815 -0.715 RESID 33 (E): CB 30.425 30.425 29.698 0.727 RESID 33 (E): H 7.659 7.659 7.613 0.046 RESID 34 (E): N 116.782 116.782 119.315 -2.533 RESID 34 (E): HA 4.349 4.349 4.284 0.065 RESID 34 (E): CA 57.185 57.185 57.971 -0.786 RESID 34 (E): CB 30.522 30.522 30.257 0.265 RESID 34 (E): H 7.901 7.901 7.690 0.211 RESID 35 (E): N 117.786 117.786 116.201 1.585 RESID 35 (E): HA 4.354 4.354 4.402 -0.048 RESID 35 (E): CA 56.673 56.673 56.032 0.641 RESID 35 (E): CB 30.065 30.065 30.200 -0.135 RESID 35 (E): H 8.187 8.187 7.807 0.380 RESID 36 (D): N 118.476 118.476 119.431 -0.955 RESID 36 (D): HA 4.608 4.608 4.418 0.190 RESID 36 (D): CA 55.003 55.003 55.457 -0.454 RESID 36 (D): CB 40.870 40.870 39.226 1.644 RESID 36 (D): H 8.263 8.263 7.808 0.455 RESID 37 (E): N 118.708 118.708 117.628 1.080 RESID 37 (E): HA 4.300 4.300 3.969 0.331 RESID 37 (E): CA 56.778 56.778 57.233 -0.455 RESID 37 (E): CB 30.122 30.122 29.227 0.895 RESID 37 (E): H 8.053 8.053 7.727 0.326 RESID 38 (S): N 114.657 114.657 117.320 -2.663 RESID 38 (S): HA 4.325 4.325 4.350 -0.025 RESID 38 (S): CA 59.287 59.287 58.065 1.222 RESID 38 (S): CB 64.076 64.076 63.414 0.662 RESID 38 (S): H 8.153 8.153 8.417 -0.264 RESID 39 (A): N 121.405 121.405 123.691 -2.286 RESID 39 (A): HA 4.501 4.501 4.122 0.379 RESID 39 (A): CA 52.096 52.096 53.431 -1.335 RESID 39 (A): CB 21.333 21.333 18.267 3.066 RESID 39 (A): H 7.611 7.611 7.534 0.077 RESID 41 (K): HA 4.122 4.122 4.787 -0.665 RESID 41 (K): CA 56.389 56.389 54.191 2.198 RESID 42 (R): N 123.585 123.585 127.230 -3.645 RESID 42 (R): HA 4.370 4.370 3.982 0.388 RESID 42 (R): CA 61.196 61.196 60.430 0.766 RESID 42 (R): H 8.605 8.605 9.128 -0.523 RESID 43 (S): N 113.513 113.513 113.968 -0.455 RESID 43 (S): HA 4.003 4.003 4.320 -0.317 RESID 43 (S): CA 61.082 61.082 60.515 0.567 RESID 43 (S): H 10.216 10.216 8.385 1.831 RESID 44 (E): N 122.552 122.552 122.995 -0.443 RESID 44 (E): HA 4.336 4.336 4.207 0.129 RESID 44 (E): CA 58.421 58.421 59.238 -0.817 RESID 44 (E): CB 30.159 30.159 29.498 0.661 RESID 44 (E): H 6.961 6.961 8.231 -1.270 RESID 45 (L): N 123.875 123.875 120.682 3.193 RESID 45 (L): HA 4.443 4.443 4.123 0.320 RESID 45 (L): CA 58.251 58.251 58.133 0.118 RESID 45 (L): CB 42.229 42.229 41.827 0.402 RESID 45 (L): H 8.456 8.456 8.295 0.161 RESID 46 (V): N 118.478 118.478 117.386 1.092 RESID 46 (V): HA 3.585 3.585 3.449 0.136 RESID 46 (V): CA 67.395 67.395 65.677 1.718 RESID 46 (V): H 8.341 8.341 7.376 0.965 RESID 47 (N): N 115.335 115.335 119.507 -4.172 RESID 47 (N): HA 4.463 4.463 4.400 0.063 RESID 47 (N): CA 56.459 56.459 56.800 -0.341 RESID 47 (N): CB 38.343 38.343 38.430 -0.087 RESID 47 (N): H 7.974 7.974 8.272 -0.298 RESID 48 (W): N 120.826 120.826 119.508 1.318 RESID 48 (W): HA 4.125 4.125 4.391 -0.266 RESID 48 (W): CA 62.008 62.008 59.210 2.798 RESID 48 (W): CB 27.510 27.510 28.223 -0.713 RESID 48 (W): H 8.547 8.547 8.442 0.105 RESID 49 (Y): N 120.317 120.317 122.970 -2.653 RESID 49 (Y): HA 4.595 4.595 3.489 1.106 RESID 49 (Y): CA 61.762 61.762 61.555 0.207 RESID 49 (Y): CB 38.794 38.794 37.950 0.844 RESID 49 (Y): H 8.230 8.230 6.794 1.436 RESID 50 (L): N 115.041 115.041 118.725 -3.684 RESID 50 (L): HA 3.719 3.719 3.594 0.125 RESID 50 (L): CA 57.315 57.315 57.912 -0.597 RESID 50 (L): H 8.093 8.093 8.606 -0.513 RESID 51 (K): N 115.061 115.061 116.867 -1.806 RESID 51 (K): HA 4.047 4.047 4.066 -0.019 RESID 51 (K): CA 58.137 58.137 58.647 -0.510 RESID 51 (K): CB 32.007 32.007 31.770 0.237 RESID 51 (K): H 7.506 7.506 7.817 -0.311 RESID 52 (E): N 120.591 120.591 117.042 3.549 RESID 52 (E): HA 3.848 3.848 4.243 -0.395 RESID 52 (E): CA 58.143 58.143 57.729 0.414 RESID 52 (E): CB 29.008 29.008 30.134 -1.126 RESID 52 (E): H 7.728 7.728 7.482 0.246 RESID 53 (I): N 110.048 110.048 114.700 -4.652 RESID 53 (I): HA 4.275 4.275 4.140 0.135 RESID 53 (I): CA 60.409 60.409 62.961 -2.552 RESID 53 (I): CB 37.080 37.080 37.674 -0.594 RESID 53 (I): H 7.076 7.076 7.278 -0.202 RESID 54 (E): N 122.242 122.242 120.777 1.465 RESID 54 (E): HA 4.013 4.013 3.958 0.055 RESID 54 (E): CA 58.957 58.957 59.164 -0.207 RESID 54 (E): CB 29.393 29.393 29.233 0.161 RESID 54 (E): H 7.064 7.064 8.672 -1.608 RESID 55 (S): N 111.806 111.806 111.527 0.279 RESID 55 (S): HA 4.267 4.267 4.313 -0.046 RESID 55 (S): CA 60.147 60.147 60.092 0.055 RESID 55 (S): CB 63.137 63.137 63.632 -0.495 RESID 55 (S): H 8.244 8.244 7.950 0.294 RESID 56 (E): N 119.222 119.222 119.759 -0.537 RESID 56 (E): HA 4.380 4.380 4.315 0.065 RESID 56 (E): CA 56.167 56.167 56.321 -0.154 RESID 56 (E): CB 30.240 30.240 30.332 -0.092 RESID 56 (E): H 8.294 8.294 7.641 0.653 RESID 57 (I): N 119.330 119.330 123.667 -4.337 RESID 57 (I): HA 4.111 4.111 3.900 0.211 RESID 57 (I): CA 61.263 61.263 61.598 -0.335 RESID 57 (I): CB 38.655 38.655 37.205 1.450 RESID 57 (I): H 7.521 7.521 7.945 -0.424 RESID 58 (D): N 123.972 123.972 126.991 -3.019 RESID 58 (D): HA 4.823 4.823 4.568 0.255 RESID 58 (D): CA 54.359 54.359 54.644 -0.285 RESID 58 (D): CB 42.306 42.306 41.691 0.615 RESID 58 (D): H 8.595 8.595 8.515 0.080 RESID 59 (S): N 111.368 111.368 116.130 -4.762 RESID 59 (S): HA 4.776 4.776 4.592 0.184 RESID 59 (S): CA 57.195 57.195 57.531 -0.336 RESID 59 (S): CB 65.948 65.948 65.134 0.814 RESID 59 (S): H 7.551 7.551 7.865 -0.314 RESID 60 (E): N 122.920 122.920 126.396 -3.476 RESID 60 (E): HA 4.079 4.079 3.818 0.261 RESID 60 (E): CA 59.547 59.547 60.170 -0.623 RESID 60 (E): CB 29.547 29.547 29.688 -0.141 RESID 60 (E): H 9.019 9.019 9.125 -0.106 RESID 61 (E): N 118.001 118.001 118.441 -0.440 RESID 61 (E): HA 4.022 4.022 3.970 0.052 RESID 61 (E): CA 59.950 59.950 59.838 0.112 RESID 61 (E): CB 29.410 29.410 28.820 0.590 RESID 61 (E): H 8.704 8.704 8.860 -0.156 RESID 62 (E): N 118.849 118.849 119.223 -0.374 RESID 62 (E): HA 4.289 4.289 4.008 0.281 RESID 62 (E): CA 58.636 58.636 59.065 -0.429 RESID 62 (E): CB 30.075 30.075 29.358 0.717 RESID 62 (E): H 7.863 7.863 7.704 0.159 RESID 63 (L): N 121.567 121.567 121.419 0.148 RESID 63 (L): HA 3.976 3.976 4.016 -0.040 RESID 63 (L): CA 59.050 59.050 57.778 1.272 RESID 63 (L): CB 41.601 41.601 41.826 -0.225 RESID 63 (L): H 7.886 7.886 7.468 0.418 RESID 64 (I): N 117.805 117.805 118.691 -0.886 RESID 64 (I): HA 3.701 3.701 3.455 0.246 RESID 64 (I): CA 64.525 64.525 65.866 -1.341 RESID 64 (I): CB 37.725 37.725 37.427 0.298 RESID 64 (I): H 8.076 8.076 8.756 -0.680 RESID 65 (N): N 117.976 117.976 118.344 -0.368 RESID 65 (N): HA 4.514 4.514 4.363 0.151 RESID 65 (N): CA 56.576 56.576 56.545 0.030 RESID 65 (N): CB 38.598 38.598 38.475 0.123 RESID 65 (N): H 7.883 7.883 8.229 -0.346 RESID 66 (K): N 118.172 118.172 119.756 -1.584 RESID 66 (K): HA 4.105 4.105 3.985 0.120 RESID 66 (K): CA 58.605 58.605 58.911 -0.306 RESID 66 (K): CB 32.026 32.026 31.909 0.117 RESID 66 (K): H 8.592 8.592 8.185 0.407 RESID 67 (K): N 120.585 120.585 118.723 1.862 RESID 67 (K): HA 3.931 3.931 4.044 -0.113 RESID 67 (K): CA 60.358 60.358 59.452 0.907 RESID 67 (K): CB 32.837 32.837 32.197 0.640 RESID 67 (K): H 8.651 8.651 8.326 0.325 RESID 68 (R): N 116.611 116.611 119.364 -2.753 RESID 68 (R): HA 4.178 4.178 4.070 0.108 RESID 68 (R): CA 59.334 59.334 59.331 0.003 RESID 68 (R): H 8.059 8.059 7.754 0.305 RESID 69 (I): N 118.775 118.775 119.725 -0.950 RESID 69 (I): HA 3.744 3.744 3.756 -0.012 RESID 69 (I): CA 65.258 65.258 62.764 2.494 RESID 69 (I): CB 37.850 37.850 36.847 1.002 RESID 69 (I): H 7.921 7.921 7.951 -0.030 RESID 70 (I): N 118.478 118.478 121.026 -2.548 RESID 70 (I): HA 3.901 3.901 3.561 0.340 RESID 70 (I): CA 62.723 62.723 64.343 -1.620 RESID 70 (I): CB 37.267 37.267 37.861 -0.594 RESID 70 (I): H 8.341 8.341 8.192 0.149 RESID 71 (E): N 120.865 120.865 119.186 1.679 RESID 71 (E): HA 3.875 3.875 3.971 -0.096 RESID 71 (E): CA 60.748 60.748 59.428 1.319 RESID 71 (E): CB 29.448 29.448 28.730 0.718 RESID 71 (E): H 8.360 8.360 8.054 0.306 RESID 72 (K): N 121.132 121.132 120.879 0.253 RESID 72 (K): HA 4.256 4.256 4.147 0.109 RESID 72 (K): CA 59.631 59.631 59.660 -0.029 RESID 72 (K): CB 32.296 32.296 32.511 -0.215 RESID 72 (K): H 8.057 8.057 7.510 0.547 RESID 73 (V): N 121.358 121.358 117.346 4.012 RESID 73 (V): HA 3.735 3.735 3.797 -0.062 RESID 73 (V): CA 67.502 67.502 66.165 1.337 RESID 73 (V): H 8.594 8.594 8.003 0.591 RESID 74 (I): HA 3.493 3.493 3.690 -0.197 RESID 74 (I): CA 66.150 66.150 65.693 0.457 RESID 75 (H): N 121.155 121.155 118.892 2.263 RESID 75 (H): HA 4.434 4.434 4.354 0.080 RESID 75 (H): CA 61.126 61.126 59.582 1.544 RESID 75 (H): CB 30.587 30.587 29.949 0.638 RESID 75 (H): H 8.372 8.372 8.166 0.206 RESID 76 (R): N 120.709 120.709 119.128 1.581 RESID 76 (R): HA 4.141 4.141 4.375 -0.234 RESID 76 (R): CA 60.100 60.100 59.432 0.668 RESID 76 (R): CB 30.298 30.298 30.545 -0.247 RESID 76 (R): H 8.426 8.426 8.224 0.202 RESID 77 (L): N 120.335 120.335 121.772 -1.437 RESID 77 (L): HA 4.288 4.288 4.361 -0.073 RESID 77 (L): CA 57.960 57.960 58.431 -0.471 RESID 77 (L): CB 43.583 43.583 42.189 1.394 RESID 77 (L): H 9.153 9.153 8.719 0.434 RESID 78 (T): N 112.289 112.289 110.413 1.876 RESID 78 (T): HA 4.476 4.476 4.125 0.351 RESID 78 (T): CA 64.323 64.323 63.794 0.529 RESID 78 (T): CB 69.796 69.796 68.502 1.294 RESID 78 (T): H 7.887 7.887 7.952 -0.065 RESID 79 (H): N 115.654 115.654 119.494 -3.840 RESID 79 (H): HA 4.399 4.399 4.651 -0.252 RESID 79 (H): CA 58.384 58.384 57.787 0.597 RESID 79 (H): CB 30.484 30.484 31.199 -0.715 RESID 79 (H): H 8.363 8.363 7.754 0.609 RESID 80 (Y): HA 4.725 4.725 4.354 0.371 RESID 80 (Y): CA 59.155 59.155 60.676 -1.521 RESID 80 (Y): CB 39.218 39.218 38.638 0.580 RESID 81 (D): N 115.629 115.629 117.149 -1.520 RESID 81 (D): HA 4.686 4.686 4.634 0.052 RESID 81 (D): CA 55.846 55.846 56.089 -0.242 RESID 81 (D): CB 42.154 42.154 41.731 0.423 RESID 81 (D): H 8.233 8.233 8.229 0.004 RESID 82 (H): N 109.441 109.441 117.561 -8.120 RESID 82 (H): HA 4.507 4.507 4.247 0.260 RESID 82 (H): CA 56.966 56.966 56.958 0.008 RESID 82 (H): CB 26.129 26.129 27.953 -1.824 RESID 82 (H): H 6.706 6.706 8.304 -1.598 RESID 83 (V): N 118.767 118.767 117.482 1.285 RESID 83 (V): HA 3.601 3.601 4.026 -0.425 RESID 83 (V): CA 64.878 64.878 61.501 3.377 RESID 83 (V): CB 33.854 33.854 31.600 2.254 RESID 83 (V): H 8.199 8.199 7.546 0.653 RESID 84 (L): N 114.413 114.413 116.497 -2.084 RESID 84 (L): HA 5.165 5.165 4.692 0.473 RESID 84 (L): CA 51.953 51.953 53.792 -1.839 RESID 84 (L): CB 43.851 43.851 43.448 0.403 RESID 84 (L): H 6.977 6.977 7.235 -0.258 RESID 85 (I): N 117.795 117.795 119.740 -1.945 RESID 85 (I): HA 4.272 4.272 4.433 -0.161 RESID 85 (I): CA 59.708 59.708 60.426 -0.718 RESID 85 (I): H 9.010 9.010 9.028 -0.018 RESID 86 (E): N 121.674 121.674 124.406 -2.732 RESID 86 (E): HA 5.032 5.032 5.132 -0.100 RESID 86 (E): CA 54.850 54.850 54.789 0.061 RESID 86 (E): CB 30.931 30.931 31.826 -0.895 RESID 86 (E): H 8.236 8.236 8.385 -0.149 RESID 87 (L): N 124.890 124.890 124.083 0.807 RESID 87 (L): HA 4.701 4.701 4.585 0.116 RESID 87 (L): CA 54.367 54.367 54.536 -0.169 RESID 87 (L): CB 43.603 43.603 43.221 0.383 RESID 87 (L): H 9.036 9.036 8.078 0.958 RESID 88 (T): N 113.845 113.845 108.987 4.858 RESID 88 (T): HA 4.556 4.556 4.400 0.156 RESID 88 (T): CA 61.399 61.399 60.509 0.890 RESID 88 (T): CB 70.355 70.355 70.099 0.256 RESID 88 (T): H 8.255 8.255 8.196 0.059 RESID 89 (Q): N 120.872 120.872 126.158 -5.286 RESID 89 (Q): HA 4.250 4.250 3.870 0.380 RESID 89 (Q): CA 56.846 56.846 58.305 -1.459 RESID 89 (Q): CB 29.566 29.566 28.740 0.826 RESID 89 (Q): H 8.626 8.626 8.689 -0.063 RESID 90 (A): N 122.823 122.823 120.740 2.083 RESID 90 (A): HA 4.242 4.242 4.182 0.060 RESID 90 (A): CA 53.229 53.229 52.227 1.002 RESID 90 (A): CB 19.646 19.646 17.930 1.716 RESID 90 (A): H 8.243 8.243 7.826 0.417 RESID 91 (G): N 106.797 106.797 113.034 -6.237 RESID 91 (G): CA 45.693 45.693 45.725 -0.032 RESID 91 (G): H 8.197 8.197 8.500 -0.303 RESID 92 (L): N 120.790 120.790 119.984 0.806 RESID 92 (L): HA 4.336 4.336 3.920 0.416 RESID 92 (L): CA 55.589 55.589 55.216 0.373 RESID 92 (L): CB 42.484 42.484 40.368 2.116 RESID 92 (L): H 7.938 7.938 7.992 -0.054 RESID 93 (K): N 119.846 119.846 120.109 -0.263 RESID 93 (K): HA 4.332 4.332 4.611 -0.279 RESID 93 (K): CA 56.653 56.653 55.546 1.107 RESID 93 (K): CB 32.891 32.891 34.169 -1.278 RESID 93 (K): H 8.239 8.239 8.061 0.178 RESID 94 (G): N 109.005 109.005 110.994 -1.989 RESID 94 (G): CA 45.580 45.580 44.635 0.945 RESID 94 (G): H 8.286 8.286 8.268 0.018 RESID 95 (S): HA 4.598 4.598 4.545 0.053 RESID 95 (S): CA 58.289 58.289 58.986 -0.696 RESID 95 (S): CB 64.031 64.031 64.056 -0.025 RESID 96 (T): N 114.649 114.649 117.735 -3.086 RESID 96 (T): HA 4.439 4.439 4.462 -0.023 RESID 96 (T): CA 61.975 61.975 61.833 0.142 RESID 96 (T): CB 69.762 69.762 69.570 0.192 RESID 96 (T): H 8.249 8.249 7.517 0.732 RESID 97 (E): N 122.313 122.313 122.119 0.194 RESID 97 (E): HA 4.332 4.332 4.496 -0.164 RESID 97 (E): CA 57.028 57.028 56.714 0.314 RESID 97 (E): CB 30.313 30.313 30.298 0.015 RESID 97 (E): H 8.405 8.405 8.661 -0.256 RESID 98 (G): N 109.638 109.638 108.482 1.156 RESID 98 (G): CA 45.595 45.595 44.966 0.629 RESID 98 (G): H 8.444 8.444 8.225 0.219 RESID 99 (S): N 114.657 114.657 114.909 -0.252 RESID 99 (S): HA 4.495 4.495 4.325 0.170 RESID 99 (S): CA 58.572 58.572 59.057 -0.485 RESID 99 (S): CB 63.997 63.997 63.115 0.882 RESID 99 (S): H 8.153 8.153 8.408 -0.255 RESID 100 (E): N 121.768 121.768 120.970 0.798 RESID 100 (E): HA 4.364 4.364 4.445 -0.081 RESID 100 (E): CA 57.011 57.011 56.514 0.497 RESID 100 (E): CB 30.183 30.183 30.555 -0.372 RESID 100 (E): H 8.560 8.560 8.799 -0.239 RESID 101 (S): N 115.160 115.160 112.148 3.012 RESID 101 (S): HA 4.483 4.483 4.131 0.352 RESID 101 (S): CA 58.472 58.472 58.497 -0.025 RESID 101 (S): CB 63.958 63.958 62.541 1.417 RESID 101 (S): H 8.191 8.191 8.351 -0.160 RESID 102 (Y): N 121.885 121.885 115.222 6.663 RESID 102 (Y): HA 4.582 4.582 4.415 0.167 RESID 102 (Y): CA 58.226 58.226 58.294 -0.067 RESID 102 (Y): CB 38.891 38.891 38.319 0.572 RESID 102 (Y): H 8.167 8.167 7.759 0.408 RESID 103 (E): N 121.193 121.193 120.130 1.063 RESID 103 (E): HA 4.212 4.212 4.241 -0.029 RESID 103 (E): CA 56.638 56.638 55.949 0.689 RESID 103 (E): CB 30.566 30.566 29.716 0.850 RESID 103 (E): H 8.208 8.208 7.424 0.784 RESID 104 (E): N 120.746 120.746 120.220 0.526 RESID 104 (E): HA 4.167 4.167 4.190 -0.023 RESID 104 (E): CA 57.330 57.330 56.176 1.154 RESID 104 (E): CB 30.352 30.352 30.022 0.330 RESID 104 (E): H 8.203 8.203 8.404 -0.201 RESID 105 (D): N 119.294 119.294 120.684 -1.390 RESID 105 (D): HA 5.111 5.111 4.540 0.571 RESID 105 (D): CA 51.730 51.730 52.642 -0.912 RESID 105 (D): CB 40.419 40.419 40.757 -0.338 RESID 105 (D): H 8.194 8.194 8.380 -0.186 RESID 106 (P): HA 4.464 4.464 4.209 0.255 RESID 106 (P): CA 62.868 62.868 62.091 0.777 RESID 106 (P): CB 32.475 32.475 32.406 0.069 RESID 107 (Y): N 116.105 116.105 116.135 -0.030 RESID 107 (Y): HA 4.454 4.454 4.473 -0.019 RESID 107 (Y): CA 59.045 59.045 58.041 1.004 RESID 107 (Y): CB 39.683 39.683 39.337 0.346 RESID 107 (Y): H 8.214 8.214 7.956 0.258 RESID 108 (L): N 121.358 121.358 122.780 -1.422 RESID 108 (L): HA 5.462 5.462 4.994 0.468 RESID 108 (L): CA 53.489 53.489 53.745 -0.256 RESID 108 (L): CB 45.876 45.876 42.278 3.599 RESID 108 (L): H 8.594 8.594 8.625 -0.031 RESID 109 (V): N 109.428 109.428 124.972 -15.544 RESID 109 (V): HA 4.733 4.733 4.665 0.068 RESID 109 (V): CA 58.605 58.605 59.556 -0.951 RESID 109 (V): CB 36.111 36.111 35.999 0.112 RESID 109 (V): H 8.209 8.209 9.077 -0.868 RESID 110 (V): N 120.456 120.456 126.787 -6.331 RESID 110 (V): HA 4.152 4.152 4.222 -0.070 RESID 110 (V): CA 62.909 62.909 59.792 3.117 RESID 110 (V): CB 32.103 32.103 34.710 -2.607 RESID 110 (V): H 8.769 8.769 8.289 0.480 RESID 111 (N): N 125.763 125.763 127.599 -1.836 RESID 111 (N): HA 4.145 4.145 4.918 -0.773 RESID 111 (N): CA 51.289 51.289 50.508 0.781 RESID 111 (N): CB 39.264 39.264 38.514 0.750 RESID 111 (N): H 8.891 8.891 8.074 0.817 RESID 112 (P): HA 4.461 4.461 4.360 0.101 RESID 112 (P): CA 64.380 64.380 64.431 -0.051 RESID 112 (P): CB 32.349 32.349 32.173 0.176 RESID 113 (N): N 113.817 113.817 116.770 -2.953 RESID 113 (N): HA 4.703 4.703 4.811 -0.108 RESID 113 (N): CA 53.549 53.549 52.891 0.658 RESID 113 (N): CB 38.945 38.945 37.398 1.547 RESID 113 (N): H 8.099 8.099 8.323 -0.224 RESID 114 (Y): N 120.291 120.291 122.422 -2.131 RESID 114 (Y): HA 4.442 4.442 4.458 -0.016 RESID 114 (Y): CA 59.070 59.070 58.073 0.997 RESID 114 (Y): CB 39.129 39.129 39.748 -0.619 RESID 114 (Y): H 7.816 7.816 7.809 0.007 RESID 115 (L): N 124.140 124.140 122.041 2.099 RESID 115 (L): HA 4.214 4.214 4.516 -0.302 RESID 115 (L): CA 54.756 54.756 54.868 -0.112 RESID 115 (L): CB 42.517 42.517 41.374 1.143 RESID 115 (L): H 7.699 7.699 8.627 -0.928 RESID 116 (L): N 121.830 121.830 118.325 3.505 RESID 116 (L): HA 4.307 4.307 4.081 0.226 RESID 116 (L): CA 55.142 55.142 56.261 -1.119 RESID 116 (L): CB 42.574 42.574 41.499 1.075 RESID 116 (L): H 7.831 7.831 8.824 -0.993 RESID 117 (E): N 121.586 121.586 118.515 3.071 RESID 117 (E): HA 4.342 4.342 4.454 -0.112 RESID 117 (E): CA 56.310 56.310 56.820 -0.510 RESID 117 (E): CB 30.930 30.930 30.591 0.339 RESID 117 (E): H 8.182 8.182 8.496 -0.314 N HA C CA CB H RESID 7 (K): -5.798 0.018 ----- 0.688 0.534 -0.016 RESID 8 (A): -7.782 0.517 ----- -1.537 ----- -0.489 RESID 9 (S): 0.209 0.365 ----- -2.334 1.911 -0.255 RESID 10 (L): -0.141 0.292 ----- 0.602 1.059 0.146 RESID 11 (R): ----- ----- ----- ----- -0.350 ----- RESID 12 (L): 2.916 -0.170 ----- -0.183 0.917 0.035 RESID 13 (G): 6.145 ----- ----- 0.383 ----- 1.088 RESID 15 (S): ----- 0.011 ----- -0.940 0.156 ----- RESID 16 (E): 1.460 0.289 ----- -1.056 1.421 -0.801 RESID 17 (Y): -0.003 0.202 ----- -0.348 0.392 0.122 RESID 18 (S): 0.361 ----- ----- ----- ----- 0.173 RESID 19 (R): 0.910 -0.091 ----- 1.540 0.610 -0.317 RESID 20 (I): -4.025 0.227 ----- 2.050 -5.845 0.282 RESID 21 (S): -2.429 ----- ----- ----- ----- -0.491 RESID 22 (N): -2.455 -0.075 ----- 0.891 0.561 -0.225 RESID 23 (L): -2.573 0.050 ----- -0.012 0.856 0.164 RESID 24 (I): -0.979 -0.191 ----- 2.299 -0.175 0.879 RESID 25 (V): -1.275 -0.116 ----- 0.340 0.108 0.667 RESID 26 (L): -2.148 0.089 ----- -0.067 0.030 -0.419 RESID 27 (H): -2.232 -0.055 ----- -0.709 -2.078 -0.479 RESID 28 (L): -2.639 -0.290 ----- 0.506 0.628 -0.017 RESID 29 (R): -0.265 -0.015 ----- -0.633 -0.146 -0.089 RESID 30 (K): 0.274 0.008 ----- -0.294 -0.585 -0.316 RESID 31 (V): 1.154 -0.050 ----- 0.249 0.561 0.293 RESID 32 (E): -1.059 0.019 ----- -0.066 1.038 -0.777 RESID 33 (E): -3.575 0.050 ----- -0.715 0.727 0.046 RESID 34 (E): -2.533 0.065 ----- -0.786 0.265 0.211 RESID 35 (E): 1.585 -0.048 ----- 0.641 -0.135 0.380 RESID 36 (D): -0.955 0.190 ----- -0.454 1.644 0.455 RESID 37 (E): 1.080 0.331 ----- -0.455 0.895 0.326 RESID 38 (S): -2.663 -0.025 ----- 1.222 0.662 -0.264 RESID 39 (A): -2.286 0.379 ----- -1.335 3.066 0.077 RESID 41 (K): ----- -0.665 ----- 2.198 ----- ----- RESID 42 (R): -3.645 0.388 ----- 0.766 ----- -0.523 RESID 43 (S): -0.455 -0.317 ----- 0.567 ----- 1.831 RESID 44 (E): -0.443 0.129 ----- -0.817 0.661 -1.270 RESID 45 (L): 3.193 0.320 ----- 0.118 0.402 0.161 RESID 46 (V): 1.092 0.136 ----- 1.718 ----- 0.965 RESID 47 (N): -4.172 0.063 ----- -0.341 -0.087 -0.298 RESID 48 (W): 1.318 -0.266 ----- 2.798 -0.713 0.105 RESID 49 (Y): -2.653 1.106 ----- 0.207 0.844 1.436 RESID 50 (L): -3.684 0.125 ----- -0.597 ----- -0.513 RESID 51 (K): -1.806 -0.019 ----- -0.510 0.237 -0.311 RESID 52 (E): 3.549 -0.395 ----- 0.414 -1.126 0.246 RESID 53 (I): -4.652 0.135 ----- -2.552 -0.594 -0.202 RESID 54 (E): 1.465 0.055 ----- -0.207 0.161 -1.608 RESID 55 (S): 0.279 -0.046 ----- 0.055 -0.495 0.294 RESID 56 (E): -0.537 0.065 ----- -0.154 -0.092 0.653 RESID 57 (I): -4.337 0.211 ----- -0.335 1.450 -0.424 RESID 58 (D): -3.019 0.255 ----- -0.285 0.615 0.080 RESID 59 (S): -4.762 0.184 ----- -0.336 0.814 -0.314 RESID 60 (E): -3.476 0.261 ----- -0.623 -0.141 -0.106 RESID 61 (E): -0.440 0.052 ----- 0.112 0.590 -0.156 RESID 62 (E): -0.374 0.281 ----- -0.429 0.717 0.159 RESID 63 (L): 0.148 -0.040 ----- 1.272 -0.225 0.418 RESID 64 (I): -0.886 0.246 ----- -1.341 0.298 -0.680 RESID 65 (N): -0.368 0.151 ----- 0.030 0.123 -0.346 RESID 66 (K): -1.584 0.120 ----- -0.306 0.117 0.407 RESID 67 (K): 1.862 -0.113 ----- 0.907 0.640 0.325 RESID 68 (R): -2.753 0.108 ----- 0.003 ----- 0.305 RESID 69 (I): -0.950 -0.012 ----- 2.494 1.002 -0.030 RESID 70 (I): -2.548 0.340 ----- -1.620 -0.594 0.149 RESID 71 (E): 1.679 -0.096 ----- 1.319 0.718 0.306 RESID 72 (K): 0.253 0.109 ----- -0.029 -0.215 0.547 RESID 73 (V): 4.012 -0.062 ----- 1.337 ----- 0.591 RESID 74 (I): ----- -0.197 ----- 0.457 ----- ----- RESID 75 (H): 2.263 0.080 ----- 1.544 0.638 0.206 RESID 76 (R): 1.581 -0.234 ----- 0.668 -0.247 0.202 RESID 77 (L): -1.437 -0.073 ----- -0.471 1.394 0.434 RESID 78 (T): 1.876 0.351 ----- 0.529 1.294 -0.065 RESID 79 (H): -3.840 -0.252 ----- 0.597 -0.715 0.609 RESID 80 (Y): ----- 0.371 ----- -1.521 0.580 ----- RESID 81 (D): -1.520 0.052 ----- -0.242 0.423 0.004 RESID 82 (H): -8.120 0.260 ----- 0.008 -1.824 -1.598 RESID 83 (V): 1.285 -0.425 ----- 3.377 2.254 0.653 RESID 84 (L): -2.084 0.473 ----- -1.839 0.403 -0.258 RESID 85 (I): -1.945 -0.161 ----- -0.718 ----- -0.018 RESID 86 (E): -2.732 -0.100 ----- 0.061 -0.895 -0.149 RESID 87 (L): 0.807 0.116 ----- -0.169 0.383 0.958 RESID 88 (T): 4.858 0.156 ----- 0.890 0.256 0.059 RESID 89 (Q): -5.286 0.380 ----- -1.459 0.826 -0.063 RESID 90 (A): 2.083 0.060 ----- 1.002 1.716 0.417 RESID 91 (G): -6.237 ----- ----- -0.032 ----- -0.303 RESID 92 (L): 0.806 0.416 ----- 0.373 2.116 -0.054 RESID 93 (K): -0.263 -0.279 ----- 1.107 -1.278 0.178 RESID 94 (G): -1.989 ----- ----- 0.945 ----- 0.018 RESID 95 (S): ----- 0.053 ----- -0.696 -0.025 ----- RESID 96 (T): -3.086 -0.023 ----- 0.142 0.192 0.732 RESID 97 (E): 0.194 -0.164 ----- 0.314 0.015 -0.256 RESID 98 (G): 1.156 ----- ----- 0.629 ----- 0.219 RESID 99 (S): -0.252 0.170 ----- -0.485 0.882 -0.255 RESID 100 (E): 0.798 -0.081 ----- 0.497 -0.372 -0.239 RESID 101 (S): 3.012 0.352 ----- -0.025 1.417 -0.160 RESID 102 (Y): 6.663 0.167 ----- -0.067 0.572 0.408 RESID 103 (E): 1.063 -0.029 ----- 0.689 0.850 0.784 RESID 104 (E): 0.526 -0.023 ----- 1.154 0.330 -0.201 RESID 105 (D): -1.390 0.571 ----- -0.912 -0.338 -0.186 RESID 106 (P): ----- 0.255 ----- 0.777 0.069 ----- RESID 107 (Y): -0.030 -0.019 ----- 1.004 0.346 0.258 RESID 108 (L): -1.422 0.468 ----- -0.256 3.599 -0.031 RESID 109 (V): -15.544 0.068 ----- -0.951 0.112 -0.868 RESID 110 (V): -6.331 -0.070 ----- 3.117 -2.607 0.480 RESID 111 (N): -1.836 -0.773 ----- 0.781 0.750 0.817 RESID 112 (P): ----- 0.101 ----- -0.051 0.176 ----- RESID 113 (N): -2.953 -0.108 ----- 0.658 1.547 -0.224 RESID 114 (Y): -2.131 -0.016 ----- 0.997 -0.619 0.007 RESID 115 (L): 2.099 -0.302 ----- -0.112 1.143 -0.928 RESID 116 (L): 3.505 0.226 ----- -1.119 1.075 -0.993 RESID 117 (E): 3.071 -0.112 ----- -0.510 0.339 -0.314 DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 101 Average Difference: 0.923 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 111 Average Difference: -0.071 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 107 Average Difference: -0.156 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 94 Average Difference: -0.328 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 101 Average Difference: -0.028 +/- 0.548 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.497 -0.050 RESID 6 (P): CA 63.227 63.227 63.143 0.084 RESID 6 (P): CB 32.087 32.087 32.435 -0.348 RESID 7 (K): N 120.550 120.550 118.562 1.988 RESID 7 (K): HA 4.270 4.270 4.385 -0.115 RESID 7 (K): CA 56.677 56.677 55.261 1.416 RESID 7 (K): CB 33.058 33.058 33.566 -0.508 RESID 7 (K): H 8.324 8.324 7.382 0.942 RESID 8 (A): N 123.879 123.879 124.720 -0.841 RESID 8 (A): HA 4.330 4.330 4.061 0.269 RESID 8 (A): CA 52.823 52.823 52.683 0.140 RESID 8 (A): H 8.237 8.237 8.418 -0.181 RESID 9 (S): N 113.817 113.817 115.162 -1.345 RESID 9 (S): HA 4.419 4.419 4.512 -0.093 RESID 9 (S): CA 58.492 58.492 56.698 1.794 RESID 9 (S): CB 63.935 63.935 66.016 -2.081 RESID 9 (S): H 8.099 8.099 7.819 0.280 RESID 10 (L): N 123.133 123.133 118.884 4.249 RESID 10 (L): HA 4.399 4.399 3.016 1.383 RESID 10 (L): CA 55.195 55.195 55.809 -0.614 RESID 10 (L): CB 42.714 42.714 40.617 2.098 RESID 10 (L): H 8.114 8.114 8.642 -0.528 RESID 11 (R): CB 30.731 30.731 30.891 -0.160 RESID 12 (L): N 122.998 122.998 120.645 2.353 RESID 12 (L): HA 4.306 4.306 4.369 -0.063 RESID 12 (L): CA 54.873 54.873 55.601 -0.728 RESID 12 (L): CB 43.704 43.704 42.682 1.022 RESID 12 (L): H 8.141 8.141 8.208 -0.067 RESID 13 (G): N 111.089 111.089 105.580 5.509 RESID 13 (G): CA 44.968 44.968 45.170 -0.202 RESID 13 (G): H 8.627 8.627 8.215 0.412 RESID 15 (S): HA 4.240 4.240 3.969 0.271 RESID 15 (S): CA 61.428 61.428 61.855 -0.426 RESID 15 (S): CB 62.737 62.737 62.916 -0.179 RESID 16 (E): N 122.404 122.404 120.015 2.389 RESID 16 (E): HA 4.340 4.340 4.171 0.169 RESID 16 (E): CA 58.981 58.981 59.056 -0.075 RESID 16 (E): CB 30.172 30.172 28.607 1.565 RESID 16 (E): H 8.115 8.115 9.038 -0.923 RESID 17 (Y): N 118.570 118.570 121.219 -2.649 RESID 17 (Y): HA 4.293 4.293 4.332 -0.039 RESID 17 (Y): CA 61.614 61.614 61.392 0.223 RESID 17 (Y): CB 38.526 38.526 38.376 0.150 RESID 17 (Y): H 8.377 8.377 8.196 0.181 RESID 18 (S): N 115.078 115.078 115.479 -0.401 RESID 18 (S): H 8.494 8.494 8.882 -0.388 RESID 19 (R): N 121.567 121.567 121.234 0.333 RESID 19 (R): HA 4.112 4.112 4.189 -0.077 RESID 19 (R): CA 59.757 59.757 58.295 1.462 RESID 19 (R): CB 30.477 30.477 29.662 0.815 RESID 19 (R): H 7.886 7.886 7.397 0.489 RESID 20 (I): N 118.478 118.478 120.573 -2.095 RESID 20 (I): HA 3.723 3.723 3.430 0.293 RESID 20 (I): CA 65.645 65.645 64.451 1.194 RESID 20 (I): CB 32.114 32.114 37.641 -5.527 RESID 20 (I): H 8.341 8.341 7.897 0.444 RESID 21 (S): N 113.845 113.845 115.209 -1.364 RESID 21 (S): H 8.255 8.255 8.573 -0.318 RESID 22 (N): N 117.652 117.652 120.293 -2.641 RESID 22 (N): HA 4.434 4.434 4.515 -0.081 RESID 22 (N): CA 56.923 56.923 55.757 1.166 RESID 22 (N): CB 38.935 38.935 38.890 0.045 RESID 22 (N): H 7.857 7.857 8.138 -0.281 RESID 23 (L): N 118.126 118.126 122.066 -3.940 RESID 23 (L): HA 4.288 4.288 4.157 0.131 RESID 23 (L): CA 58.577 58.577 58.298 0.279 RESID 23 (L): CB 42.525 42.525 40.853 1.672 RESID 23 (L): H 7.610 7.610 7.990 -0.380 RESID 24 (I): N 117.736 117.736 119.264 -1.528 RESID 24 (I): HA 3.773 3.773 3.695 0.078 RESID 24 (I): CA 65.455 65.455 64.432 1.023 RESID 24 (I): CB 37.900 37.900 36.634 1.266 RESID 24 (I): H 8.258 8.258 7.457 0.801 RESID 25 (V): N 119.556 119.556 118.467 1.089 RESID 25 (V): HA 3.402 3.402 3.740 -0.338 RESID 25 (V): CA 67.537 67.537 66.126 1.411 RESID 25 (V): CB 31.726 31.726 30.917 0.809 RESID 25 (V): H 8.409 8.409 7.377 1.032 RESID 26 (L): N 117.511 117.511 120.856 -3.345 RESID 26 (L): HA 4.032 4.032 3.915 0.117 RESID 26 (L): CA 58.304 58.304 58.699 -0.395 RESID 26 (L): CB 41.644 41.644 41.550 0.094 RESID 26 (L): H 8.220 8.220 8.395 -0.175 RESID 27 (H): N 117.057 117.057 118.527 -1.470 RESID 27 (H): HA 4.199 4.199 4.317 -0.118 RESID 27 (H): CA 59.308 59.308 59.869 -0.561 RESID 27 (H): CB 28.652 28.652 31.210 -2.558 RESID 27 (H): H 7.864 7.864 8.304 -0.440 RESID 28 (L): N 117.549 117.549 120.958 -3.409 RESID 28 (L): HA 3.771 3.771 3.999 -0.228 RESID 28 (L): CA 57.922 57.922 57.891 0.031 RESID 28 (L): CB 41.733 41.733 41.631 0.102 RESID 28 (L): H 8.354 8.354 8.337 0.017 RESID 29 (R): N 118.201 118.201 117.302 0.899 RESID 29 (R): HA 4.055 4.055 4.199 -0.144 RESID 29 (R): CA 59.387 59.387 58.920 0.467 RESID 29 (R): CB 29.812 29.812 29.598 0.214 RESID 29 (R): H 8.385 8.385 8.445 -0.060 RESID 30 (K): N 120.113 120.113 119.505 0.608 RESID 30 (K): HA 4.075 4.075 4.139 -0.064 RESID 30 (K): CA 59.187 59.187 58.395 0.792 RESID 30 (K): CB 31.976 31.976 32.100 -0.124 RESID 30 (K): H 7.555 7.555 7.307 0.248 RESID 31 (V): N 117.349 117.349 119.476 -2.127 RESID 31 (V): HA 3.606 3.606 3.511 0.095 RESID 31 (V): CA 65.902 65.902 67.227 -1.325 RESID 31 (V): CB 31.775 31.775 31.407 0.368 RESID 31 (V): H 7.879 7.879 8.159 -0.280 RESID 32 (E): N 118.505 118.505 118.598 -0.093 RESID 32 (E): HA 4.010 4.010 3.932 0.078 RESID 32 (E): CA 59.206 59.206 59.576 -0.370 RESID 32 (E): CB 29.933 29.933 29.075 0.859 RESID 32 (E): H 7.877 7.877 8.548 -0.671 RESID 33 (E): N 116.178 116.178 120.349 -4.171 RESID 33 (E): HA 4.188 4.188 4.078 0.110 RESID 33 (E): CA 58.100 58.100 58.903 -0.803 RESID 33 (E): CB 30.425 30.425 29.666 0.758 RESID 33 (E): H 7.659 7.659 7.714 -0.055 RESID 34 (E): N 116.782 116.782 118.255 -1.473 RESID 34 (E): HA 4.349 4.349 4.243 0.106 RESID 34 (E): CA 57.185 57.185 57.588 -0.403 RESID 34 (E): CB 30.522 30.522 29.614 0.908 RESID 34 (E): H 7.901 7.901 7.977 -0.076 RESID 35 (E): N 117.786 117.786 119.544 -1.758 RESID 35 (E): HA 4.354 4.354 4.074 0.280 RESID 35 (E): CA 56.673 56.673 58.378 -1.705 RESID 35 (E): CB 30.065 30.065 29.937 0.128 RESID 35 (E): H 8.187 8.187 8.054 0.133 RESID 36 (D): N 118.476 118.476 117.045 1.431 RESID 36 (D): HA 4.608 4.608 4.543 0.065 RESID 36 (D): CA 55.003 55.003 56.703 -1.700 RESID 36 (D): CB 40.870 40.870 39.466 1.404 RESID 36 (D): H 8.263 8.263 8.501 -0.238 RESID 37 (E): N 118.708 118.708 118.730 -0.022 RESID 37 (E): HA 4.300 4.300 4.262 0.038 RESID 37 (E): CA 56.778 56.778 56.565 0.213 RESID 37 (E): CB 30.122 30.122 30.160 -0.038 RESID 37 (E): H 8.053 8.053 7.792 0.261 RESID 38 (S): N 114.657 114.657 111.403 3.254 RESID 38 (S): HA 4.325 4.325 4.003 0.322 RESID 38 (S): CA 59.287 59.287 58.928 0.359 RESID 38 (S): CB 64.076 64.076 62.819 1.257 RESID 38 (S): H 8.153 8.153 8.351 -0.198 RESID 39 (A): N 121.405 121.405 121.953 -0.548 RESID 39 (A): HA 4.501 4.501 4.965 -0.464 RESID 39 (A): CA 52.096 52.096 51.941 0.155 RESID 39 (A): CB 21.333 21.333 19.941 1.392 RESID 39 (A): H 7.611 7.611 7.739 -0.128 RESID 41 (K): HA 4.122 4.122 4.671 -0.549 RESID 41 (K): CA 56.389 56.389 55.285 1.104 RESID 42 (R): N 123.585 123.585 123.378 0.207 RESID 42 (R): HA 4.370 4.370 4.124 0.246 RESID 42 (R): CA 61.196 61.196 60.218 0.978 RESID 42 (R): H 8.605 8.605 9.018 -0.413 RESID 43 (S): N 113.513 113.513 114.173 -0.660 RESID 43 (S): HA 4.003 4.003 4.208 -0.205 RESID 43 (S): CA 61.082 61.082 61.666 -0.584 RESID 43 (S): H 10.216 10.216 8.444 1.772 RESID 44 (E): N 122.552 122.552 122.450 0.102 RESID 44 (E): HA 4.336 4.336 4.162 0.174 RESID 44 (E): CA 58.421 58.421 59.119 -0.698 RESID 44 (E): CB 30.159 30.159 29.291 0.868 RESID 44 (E): H 6.961 6.961 8.483 -1.522 RESID 45 (L): N 123.875 123.875 119.718 4.157 RESID 45 (L): HA 4.443 4.443 3.830 0.613 RESID 45 (L): CA 58.251 58.251 57.774 0.477 RESID 45 (L): CB 42.229 42.229 41.964 0.265 RESID 45 (L): H 8.456 8.456 7.550 0.906 RESID 46 (V): N 118.478 118.478 117.585 0.893 RESID 46 (V): HA 3.585 3.585 3.464 0.121 RESID 46 (V): CA 67.395 67.395 65.508 1.887 RESID 46 (V): H 8.341 8.341 7.301 1.040 RESID 47 (N): N 115.335 115.335 119.790 -4.455 RESID 47 (N): HA 4.463 4.463 4.414 0.049 RESID 47 (N): CA 56.459 56.459 56.438 0.021 RESID 47 (N): CB 38.343 38.343 38.347 -0.004 RESID 47 (N): H 7.974 7.974 8.275 -0.301 RESID 48 (W): N 120.826 120.826 119.439 1.387 RESID 48 (W): HA 4.125 4.125 4.386 -0.261 RESID 48 (W): CA 62.008 62.008 59.100 2.908 RESID 48 (W): CB 27.510 27.510 28.217 -0.707 RESID 48 (W): H 8.547 8.547 8.203 0.344 RESID 49 (Y): N 120.317 120.317 123.073 -2.756 RESID 49 (Y): HA 4.595 4.595 3.431 1.164 RESID 49 (Y): CA 61.762 61.762 61.782 -0.020 RESID 49 (Y): CB 38.794 38.794 37.851 0.943 RESID 49 (Y): H 8.230 8.230 6.809 1.421 RESID 50 (L): N 115.041 115.041 118.285 -3.244 RESID 50 (L): HA 3.719 3.719 3.708 0.011 RESID 50 (L): CA 57.315 57.315 57.693 -0.378 RESID 50 (L): H 8.093 8.093 8.358 -0.265 RESID 51 (K): N 115.061 115.061 118.328 -3.267 RESID 51 (K): HA 4.047 4.047 4.060 -0.013 RESID 51 (K): CA 58.137 58.137 58.562 -0.425 RESID 51 (K): CB 32.007 32.007 31.555 0.452 RESID 51 (K): H 7.506 7.506 7.923 -0.417 RESID 52 (E): N 120.591 120.591 116.414 4.177 RESID 52 (E): HA 3.848 3.848 4.316 -0.468 RESID 52 (E): CA 58.143 58.143 57.888 0.255 RESID 52 (E): CB 29.008 29.008 30.618 -1.610 RESID 52 (E): H 7.728 7.728 7.843 -0.115 RESID 53 (I): N 110.048 110.048 114.283 -4.235 RESID 53 (I): HA 4.275 4.275 4.188 0.087 RESID 53 (I): CA 60.409 60.409 62.606 -2.197 RESID 53 (I): CB 37.080 37.080 37.811 -0.731 RESID 53 (I): H 7.076 7.076 7.331 -0.255 RESID 54 (E): N 122.242 122.242 120.660 1.582 RESID 54 (E): HA 4.013 4.013 4.007 0.006 RESID 54 (E): CA 58.957 58.957 58.657 0.300 RESID 54 (E): CB 29.393 29.393 29.339 0.054 RESID 54 (E): H 7.064 7.064 8.593 -1.529 RESID 55 (S): N 111.806 111.806 113.186 -1.380 RESID 55 (S): HA 4.267 4.267 4.389 -0.122 RESID 55 (S): CA 60.147 60.147 59.532 0.615 RESID 55 (S): CB 63.137 63.137 63.885 -0.748 RESID 55 (S): H 8.244 8.244 7.784 0.460 RESID 56 (E): N 119.222 119.222 119.915 -0.693 RESID 56 (E): HA 4.380 4.380 4.333 0.047 RESID 56 (E): CA 56.167 56.167 56.322 -0.155 RESID 56 (E): CB 30.240 30.240 30.209 0.031 RESID 56 (E): H 8.294 8.294 7.625 0.669 RESID 57 (I): N 119.330 119.330 122.731 -3.401 RESID 57 (I): HA 4.111 4.111 3.870 0.241 RESID 57 (I): CA 61.263 61.263 60.920 0.343 RESID 57 (I): CB 38.655 38.655 36.347 2.308 RESID 57 (I): H 7.521 7.521 7.960 -0.439 RESID 58 (D): N 123.972 123.972 127.117 -3.145 RESID 58 (D): HA 4.823 4.823 4.565 0.258 RESID 58 (D): CA 54.359 54.359 54.835 -0.476 RESID 58 (D): CB 42.306 42.306 41.780 0.526 RESID 58 (D): H 8.595 8.595 8.533 0.062 RESID 59 (S): N 111.368 111.368 114.766 -3.398 RESID 59 (S): HA 4.776 4.776 4.632 0.144 RESID 59 (S): CA 57.195 57.195 56.328 0.867 RESID 59 (S): CB 65.948 65.948 64.462 1.486 RESID 59 (S): H 7.551 7.551 7.654 -0.103 RESID 60 (E): N 122.920 122.920 127.815 -4.895 RESID 60 (E): HA 4.079 4.079 3.948 0.131 RESID 60 (E): CA 59.547 59.547 59.866 -0.319 RESID 60 (E): CB 29.547 29.547 29.707 -0.160 RESID 60 (E): H 9.019 9.019 9.148 -0.129 RESID 61 (E): N 118.001 118.001 118.796 -0.795 RESID 61 (E): HA 4.022 4.022 4.039 -0.017 RESID 61 (E): CA 59.950 59.950 59.519 0.431 RESID 61 (E): CB 29.410 29.410 29.279 0.131 RESID 61 (E): H 8.704 8.704 7.953 0.751 RESID 62 (E): N 118.849 118.849 120.238 -1.389 RESID 62 (E): HA 4.289 4.289 4.051 0.238 RESID 62 (E): CA 58.636 58.636 59.344 -0.708 RESID 62 (E): CB 30.075 30.075 29.361 0.714 RESID 62 (E): H 7.863 7.863 7.657 0.206 RESID 63 (L): N 121.567 121.567 121.334 0.233 RESID 63 (L): HA 3.976 3.976 4.005 -0.029 RESID 63 (L): CA 59.050 59.050 57.942 1.108 RESID 63 (L): CB 41.601 41.601 41.607 -0.006 RESID 63 (L): H 7.886 7.886 7.493 0.393 RESID 64 (I): N 117.805 117.805 119.042 -1.237 RESID 64 (I): HA 3.701 3.701 3.566 0.135 RESID 64 (I): CA 64.525 64.525 64.302 0.223 RESID 64 (I): CB 37.725 37.725 36.211 1.514 RESID 64 (I): H 8.076 8.076 8.504 -0.428 RESID 65 (N): N 117.976 117.976 118.959 -0.983 RESID 65 (N): HA 4.514 4.514 4.338 0.176 RESID 65 (N): CA 56.576 56.576 56.617 -0.041 RESID 65 (N): CB 38.598 38.598 38.606 -0.008 RESID 65 (N): H 7.883 7.883 8.511 -0.628 RESID 66 (K): N 118.172 118.172 119.478 -1.306 RESID 66 (K): HA 4.105 4.105 3.967 0.138 RESID 66 (K): CA 58.605 58.605 59.243 -0.638 RESID 66 (K): CB 32.026 32.026 32.051 -0.025 RESID 66 (K): H 8.592 8.592 8.389 0.203 RESID 67 (K): N 120.585 120.585 119.660 0.925 RESID 67 (K): HA 3.931 3.931 4.003 -0.072 RESID 67 (K): CA 60.358 60.358 59.782 0.576 RESID 67 (K): CB 32.837 32.837 32.322 0.515 RESID 67 (K): H 8.651 8.651 8.343 0.308 RESID 68 (R): N 116.611 116.611 120.008 -3.397 RESID 68 (R): HA 4.178 4.178 4.018 0.160 RESID 68 (R): CA 59.334 59.334 59.308 0.026 RESID 68 (R): H 8.059 8.059 8.243 -0.184 RESID 69 (I): N 118.775 118.775 118.997 -0.222 RESID 69 (I): HA 3.744 3.744 3.772 -0.028 RESID 69 (I): CA 65.258 65.258 64.736 0.523 RESID 69 (I): CB 37.850 37.850 38.237 -0.387 RESID 69 (I): H 7.921 7.921 7.738 0.183 RESID 70 (I): N 118.478 118.478 121.257 -2.779 RESID 70 (I): HA 3.901 3.901 3.483 0.418 RESID 70 (I): CA 62.723 62.723 64.313 -1.590 RESID 70 (I): CB 37.267 37.267 37.784 -0.517 RESID 70 (I): H 8.341 8.341 8.454 -0.113 RESID 71 (E): N 120.865 120.865 118.186 2.679 RESID 71 (E): HA 3.875 3.875 3.995 -0.120 RESID 71 (E): CA 60.748 60.748 59.164 1.584 RESID 71 (E): CB 29.448 29.448 29.272 0.176 RESID 71 (E): H 8.360 8.360 8.561 -0.201 RESID 72 (K): N 121.132 121.132 120.237 0.895 RESID 72 (K): HA 4.256 4.256 4.152 0.104 RESID 72 (K): CA 59.631 59.631 59.842 -0.211 RESID 72 (K): CB 32.296 32.296 32.573 -0.277 RESID 72 (K): H 8.057 8.057 7.449 0.608 RESID 73 (V): N 121.358 121.358 118.020 3.338 RESID 73 (V): HA 3.735 3.735 3.839 -0.104 RESID 73 (V): CA 67.502 67.502 66.097 1.405 RESID 73 (V): H 8.594 8.594 8.518 0.076 RESID 74 (I): HA 3.493 3.493 3.728 -0.235 RESID 74 (I): CA 66.150 66.150 65.189 0.961 RESID 75 (H): N 121.155 121.155 120.236 0.919 RESID 75 (H): HA 4.434 4.434 4.503 -0.069 RESID 75 (H): CA 61.126 61.126 59.207 1.919 RESID 75 (H): CB 30.587 30.587 30.139 0.448 RESID 75 (H): H 8.372 8.372 7.976 0.396 RESID 76 (R): N 120.709 120.709 120.498 0.211 RESID 76 (R): HA 4.141 4.141 4.204 -0.063 RESID 76 (R): CA 60.100 60.100 59.711 0.389 RESID 76 (R): CB 30.298 30.298 30.363 -0.065 RESID 76 (R): H 8.426 8.426 8.326 0.100 RESID 77 (L): N 120.335 120.335 120.181 0.154 RESID 77 (L): HA 4.288 4.288 4.258 0.030 RESID 77 (L): CA 57.960 57.960 58.370 -0.410 RESID 77 (L): CB 43.583 43.583 42.093 1.490 RESID 77 (L): H 9.153 9.153 8.664 0.489 RESID 78 (T): N 112.289 112.289 109.972 2.317 RESID 78 (T): HA 4.476 4.476 4.180 0.296 RESID 78 (T): CA 64.323 64.323 65.291 -0.968 RESID 78 (T): CB 69.796 69.796 68.766 1.030 RESID 78 (T): H 7.887 7.887 7.862 0.025 RESID 79 (H): N 115.654 115.654 119.829 -4.175 RESID 79 (H): HA 4.399 4.399 4.646 -0.247 RESID 79 (H): CA 58.384 58.384 57.722 0.662 RESID 79 (H): CB 30.484 30.484 30.910 -0.426 RESID 79 (H): H 8.363 8.363 7.776 0.587 RESID 80 (Y): HA 4.725 4.725 4.304 0.421 RESID 80 (Y): CA 59.155 59.155 60.739 -1.584 RESID 80 (Y): CB 39.218 39.218 38.446 0.772 RESID 81 (D): N 115.629 115.629 116.362 -0.733 RESID 81 (D): HA 4.686 4.686 4.445 0.241 RESID 81 (D): CA 55.846 55.846 56.156 -0.310 RESID 81 (D): CB 42.154 42.154 41.752 0.402 RESID 81 (D): H 8.233 8.233 7.938 0.295 RESID 82 (H): N 109.441 109.441 116.926 -7.485 RESID 82 (H): HA 4.507 4.507 4.233 0.274 RESID 82 (H): CA 56.966 56.966 57.166 -0.200 RESID 82 (H): CB 26.129 26.129 28.698 -2.569 RESID 82 (H): H 6.706 6.706 8.291 -1.585 RESID 83 (V): N 118.767 118.767 111.767 7.000 RESID 83 (V): HA 3.601 3.601 4.123 -0.522 RESID 83 (V): CA 64.878 64.878 61.744 3.134 RESID 83 (V): CB 33.854 33.854 31.170 2.684 RESID 83 (V): H 8.199 8.199 7.645 0.554 RESID 84 (L): N 114.413 114.413 123.317 -8.904 RESID 84 (L): HA 5.165 5.165 4.963 0.202 RESID 84 (L): CA 51.953 51.953 54.263 -2.310 RESID 84 (L): CB 43.851 43.851 43.237 0.614 RESID 84 (L): H 6.977 6.977 7.419 -0.442 RESID 85 (I): N 117.795 117.795 127.178 -9.383 RESID 85 (I): HA 4.272 4.272 4.239 0.033 RESID 85 (I): CA 59.708 59.708 61.049 -1.341 RESID 85 (I): H 9.010 9.010 9.259 -0.249 RESID 86 (E): N 121.674 121.674 126.411 -4.737 RESID 86 (E): HA 5.032 5.032 5.232 -0.200 RESID 86 (E): CA 54.850 54.850 54.836 0.014 RESID 86 (E): CB 30.931 30.931 32.328 -1.397 RESID 86 (E): H 8.236 8.236 8.443 -0.207 RESID 87 (L): N 124.890 124.890 124.864 0.026 RESID 87 (L): HA 4.701 4.701 4.807 -0.106 RESID 87 (L): CA 54.367 54.367 52.969 1.398 RESID 87 (L): CB 43.603 43.603 43.992 -0.389 RESID 87 (L): H 9.036 9.036 8.051 0.985 RESID 88 (T): N 113.845 113.845 109.609 4.236 RESID 88 (T): HA 4.556 4.556 4.453 0.103 RESID 88 (T): CA 61.399 61.399 61.260 0.139 RESID 88 (T): CB 70.355 70.355 70.252 0.103 RESID 88 (T): H 8.255 8.255 8.266 -0.011 RESID 89 (Q): N 120.872 120.872 116.987 3.885 RESID 89 (Q): HA 4.250 4.250 4.556 -0.306 RESID 89 (Q): CA 56.846 56.846 55.246 1.599 RESID 89 (Q): CB 29.566 29.566 30.007 -0.441 RESID 89 (Q): H 8.626 8.626 8.184 0.442 RESID 90 (A): N 122.823 122.823 122.035 0.788 RESID 90 (A): HA 4.242 4.242 4.687 -0.445 RESID 90 (A): CA 53.229 53.229 51.575 1.654 RESID 90 (A): CB 19.646 19.646 19.046 0.600 RESID 90 (A): H 8.243 8.243 7.923 0.320 RESID 91 (G): N 106.797 106.797 113.262 -6.465 RESID 91 (G): CA 45.693 45.693 45.855 -0.162 RESID 91 (G): H 8.197 8.197 8.934 -0.737 RESID 92 (L): N 120.790 120.790 121.189 -0.399 RESID 92 (L): HA 4.336 4.336 3.861 0.475 RESID 92 (L): CA 55.589 55.589 54.934 0.655 RESID 92 (L): CB 42.484 42.484 40.706 1.778 RESID 92 (L): H 7.938 7.938 8.184 -0.246 RESID 93 (K): N 119.846 119.846 119.861 -0.015 RESID 93 (K): HA 4.332 4.332 4.406 -0.074 RESID 93 (K): CA 56.653 56.653 55.961 0.692 RESID 93 (K): CB 32.891 32.891 33.813 -0.923 RESID 93 (K): H 8.239 8.239 8.362 -0.123 RESID 94 (G): N 109.005 109.005 108.555 0.450 RESID 94 (G): CA 45.580 45.580 44.307 1.273 RESID 94 (G): H 8.286 8.286 8.082 0.204 RESID 95 (S): HA 4.598 4.598 4.419 0.179 RESID 95 (S): CA 58.289 58.289 58.606 -0.317 RESID 95 (S): CB 64.031 64.031 63.485 0.546 RESID 96 (T): N 114.649 114.649 116.024 -1.375 RESID 96 (T): HA 4.439 4.439 4.284 0.155 RESID 96 (T): CA 61.975 61.975 63.404 -1.429 RESID 96 (T): CB 69.762 69.762 69.317 0.445 RESID 96 (T): H 8.249 8.249 7.885 0.364 RESID 97 (E): N 122.313 122.313 119.560 2.753 RESID 97 (E): HA 4.332 4.332 4.618 -0.286 RESID 97 (E): CA 57.028 57.028 55.255 1.773 RESID 97 (E): CB 30.313 30.313 32.404 -2.091 RESID 97 (E): H 8.405 8.405 7.864 0.541 RESID 98 (G): N 109.638 109.638 107.258 2.380 RESID 98 (G): CA 45.595 45.595 45.268 0.327 RESID 98 (G): H 8.444 8.444 8.220 0.224 RESID 99 (S): N 114.657 114.657 116.644 -1.987 RESID 99 (S): HA 4.495 4.495 4.628 -0.133 RESID 99 (S): CA 58.572 58.572 58.234 0.338 RESID 99 (S): CB 63.997 63.997 64.212 -0.215 RESID 99 (S): H 8.153 8.153 8.338 -0.185 RESID 100 (E): N 121.768 121.768 120.461 1.307 RESID 100 (E): HA 4.364 4.364 4.531 -0.167 RESID 100 (E): CA 57.011 57.011 57.253 -0.242 RESID 100 (E): CB 30.183 30.183 29.688 0.495 RESID 100 (E): H 8.560 8.560 8.542 0.018 RESID 101 (S): N 115.160 115.160 111.663 3.497 RESID 101 (S): HA 4.483 4.483 4.144 0.339 RESID 101 (S): CA 58.472 58.472 58.721 -0.249 RESID 101 (S): CB 63.958 63.958 62.008 1.950 RESID 101 (S): H 8.191 8.191 8.523 -0.332 RESID 102 (Y): N 121.885 121.885 114.457 7.428 RESID 102 (Y): HA 4.582 4.582 4.646 -0.064 RESID 102 (Y): CA 58.226 58.226 57.868 0.358 RESID 102 (Y): CB 38.891 38.891 38.473 0.418 RESID 102 (Y): H 8.167 8.167 7.529 0.638 RESID 103 (E): N 121.193 121.193 121.467 -0.274 RESID 103 (E): HA 4.212 4.212 4.190 0.022 RESID 103 (E): CA 56.638 56.638 57.664 -1.026 RESID 103 (E): CB 30.566 30.566 29.674 0.891 RESID 103 (E): H 8.208 8.208 8.015 0.193 RESID 104 (E): N 120.746 120.746 116.802 3.944 RESID 104 (E): HA 4.167 4.167 4.477 -0.310 RESID 104 (E): CA 57.330 57.330 55.354 1.976 RESID 104 (E): CB 30.352 30.352 33.109 -2.757 RESID 104 (E): H 8.203 8.203 7.941 0.262 RESID 105 (D): N 119.294 119.294 120.724 -1.430 RESID 105 (D): HA 5.111 5.111 4.850 0.261 RESID 105 (D): CA 51.730 51.730 52.390 -0.660 RESID 105 (D): CB 40.419 40.419 40.956 -0.537 RESID 105 (D): H 8.194 8.194 8.386 -0.192 RESID 106 (P): HA 4.464 4.464 4.323 0.141 RESID 106 (P): CA 62.868 62.868 63.484 -0.616 RESID 106 (P): CB 32.475 32.475 32.499 -0.024 RESID 107 (Y): N 116.105 116.105 117.978 -1.873 RESID 107 (Y): HA 4.454 4.454 4.731 -0.277 RESID 107 (Y): CA 59.045 59.045 57.820 1.225 RESID 107 (Y): CB 39.683 39.683 39.952 -0.269 RESID 107 (Y): H 8.214 8.214 8.152 0.062 RESID 108 (L): N 121.358 121.358 124.754 -3.396 RESID 108 (L): HA 5.462 5.462 5.251 0.211 RESID 108 (L): CA 53.489 53.489 53.669 -0.180 RESID 108 (L): CB 45.876 45.876 44.217 1.659 RESID 108 (L): H 8.594 8.594 8.949 -0.355 RESID 109 (V): N 109.428 109.428 123.136 -13.708 RESID 109 (V): HA 4.733 4.733 5.054 -0.321 RESID 109 (V): CA 58.605 58.605 59.314 -0.709 RESID 109 (V): CB 36.111 36.111 36.185 -0.074 RESID 109 (V): H 8.209 8.209 9.082 -0.873 RESID 110 (V): N 120.456 120.456 126.872 -6.416 RESID 110 (V): HA 4.152 4.152 4.577 -0.425 RESID 110 (V): CA 62.909 62.909 60.103 2.806 RESID 110 (V): CB 32.103 32.103 35.144 -3.041 RESID 110 (V): H 8.769 8.769 7.896 0.873 RESID 111 (N): N 125.763 125.763 126.280 -0.517 RESID 111 (N): HA 4.145 4.145 5.077 -0.932 RESID 111 (N): CA 51.289 51.289 51.170 0.119 RESID 111 (N): CB 39.264 39.264 39.499 -0.235 RESID 111 (N): H 8.891 8.891 8.065 0.826 RESID 112 (P): HA 4.461 4.461 4.466 -0.005 RESID 112 (P): CA 64.380 64.380 63.637 0.743 RESID 112 (P): CB 32.349 32.349 31.704 0.645 RESID 113 (N): N 113.817 113.817 115.799 -1.982 RESID 113 (N): HA 4.703 4.703 4.714 -0.011 RESID 113 (N): CA 53.549 53.549 53.231 0.318 RESID 113 (N): CB 38.945 38.945 38.053 0.892 RESID 113 (N): H 8.099 8.099 8.255 -0.156 RESID 114 (Y): N 120.291 120.291 121.559 -1.268 RESID 114 (Y): HA 4.442 4.442 4.361 0.081 RESID 114 (Y): CA 59.070 59.070 59.111 -0.041 RESID 114 (Y): CB 39.129 39.129 38.693 0.436 RESID 114 (Y): H 7.816 7.816 7.638 0.178 RESID 115 (L): N 124.140 124.140 125.482 -1.342 RESID 115 (L): HA 4.214 4.214 4.784 -0.570 RESID 115 (L): CA 54.756 54.756 52.787 1.969 RESID 115 (L): CB 42.517 42.517 44.123 -1.606 RESID 115 (L): H 7.699 7.699 7.786 -0.087 RESID 116 (L): N 121.830 121.830 119.706 2.124 RESID 116 (L): HA 4.307 4.307 4.624 -0.317 RESID 116 (L): CA 55.142 55.142 54.289 0.853 RESID 116 (L): CB 42.574 42.574 42.522 0.052 RESID 116 (L): H 7.831 7.831 8.054 -0.223 RESID 117 (E): N 121.586 121.586 118.674 2.912 RESID 117 (E): HA 4.342 4.342 4.225 0.117 RESID 117 (E): CA 56.310 56.310 57.090 -0.780 RESID 117 (E): CB 30.930 30.930 29.181 1.749 RESID 117 (E): H 8.182 8.182 8.414 -0.232 N HA C CA CB H RESID 7 (K): 1.988 -0.115 ----- 1.416 -0.508 0.942 RESID 8 (A): -0.841 0.269 ----- 0.140 ----- -0.181 RESID 9 (S): -1.345 -0.093 ----- 1.794 -2.081 0.280 RESID 10 (L): 4.249 1.383 ----- -0.614 2.098 -0.528 RESID 11 (R): ----- ----- ----- ----- -0.160 ----- RESID 12 (L): 2.353 -0.063 ----- -0.728 1.022 -0.067 RESID 13 (G): 5.509 ----- ----- -0.202 ----- 0.412 RESID 15 (S): ----- 0.271 ----- -0.426 -0.179 ----- RESID 16 (E): 2.389 0.169 ----- -0.075 1.565 -0.923 RESID 17 (Y): -2.649 -0.039 ----- 0.223 0.150 0.181 RESID 18 (S): -0.401 ----- ----- ----- ----- -0.388 RESID 19 (R): 0.333 -0.077 ----- 1.462 0.815 0.489 RESID 20 (I): -2.095 0.293 ----- 1.194 -5.527 0.444 RESID 21 (S): -1.364 ----- ----- ----- ----- -0.318 RESID 22 (N): -2.641 -0.081 ----- 1.166 0.045 -0.281 RESID 23 (L): -3.940 0.131 ----- 0.279 1.672 -0.380 RESID 24 (I): -1.528 0.078 ----- 1.023 1.266 0.801 RESID 25 (V): 1.089 -0.338 ----- 1.411 0.809 1.032 RESID 26 (L): -3.345 0.117 ----- -0.395 0.094 -0.175 RESID 27 (H): -1.470 -0.118 ----- -0.561 -2.558 -0.440 RESID 28 (L): -3.409 -0.228 ----- 0.031 0.102 0.017 RESID 29 (R): 0.899 -0.144 ----- 0.467 0.214 -0.060 RESID 30 (K): 0.608 -0.064 ----- 0.792 -0.124 0.248 RESID 31 (V): -2.127 0.095 ----- -1.325 0.368 -0.280 RESID 32 (E): -0.093 0.078 ----- -0.370 0.859 -0.671 RESID 33 (E): -4.171 0.110 ----- -0.803 0.758 -0.055 RESID 34 (E): -1.473 0.106 ----- -0.403 0.908 -0.076 RESID 35 (E): -1.758 0.280 ----- -1.705 0.128 0.133 RESID 36 (D): 1.431 0.065 ----- -1.700 1.404 -0.238 RESID 37 (E): -0.022 0.038 ----- 0.213 -0.038 0.261 RESID 38 (S): 3.254 0.322 ----- 0.359 1.257 -0.198 RESID 39 (A): -0.548 -0.464 ----- 0.155 1.392 -0.128 RESID 41 (K): ----- -0.549 ----- 1.104 ----- ----- RESID 42 (R): 0.207 0.246 ----- 0.978 ----- -0.413 RESID 43 (S): -0.660 -0.205 ----- -0.584 ----- 1.772 RESID 44 (E): 0.102 0.174 ----- -0.698 0.868 -1.522 RESID 45 (L): 4.157 0.613 ----- 0.477 0.265 0.906 RESID 46 (V): 0.893 0.121 ----- 1.887 ----- 1.040 RESID 47 (N): -4.455 0.049 ----- 0.021 -0.004 -0.301 RESID 48 (W): 1.387 -0.261 ----- 2.908 -0.707 0.344 RESID 49 (Y): -2.756 1.164 ----- -0.020 0.943 1.421 RESID 50 (L): -3.244 0.011 ----- -0.378 ----- -0.265 RESID 51 (K): -3.267 -0.013 ----- -0.425 0.452 -0.417 RESID 52 (E): 4.177 -0.468 ----- 0.255 -1.610 -0.115 RESID 53 (I): -4.235 0.087 ----- -2.197 -0.731 -0.255 RESID 54 (E): 1.582 0.006 ----- 0.300 0.054 -1.529 RESID 55 (S): -1.380 -0.122 ----- 0.615 -0.748 0.460 RESID 56 (E): -0.693 0.047 ----- -0.155 0.031 0.669 RESID 57 (I): -3.401 0.241 ----- 0.343 2.308 -0.439 RESID 58 (D): -3.145 0.258 ----- -0.476 0.526 0.062 RESID 59 (S): -3.398 0.144 ----- 0.867 1.486 -0.103 RESID 60 (E): -4.895 0.131 ----- -0.319 -0.160 -0.129 RESID 61 (E): -0.795 -0.017 ----- 0.431 0.131 0.751 RESID 62 (E): -1.389 0.238 ----- -0.708 0.714 0.206 RESID 63 (L): 0.233 -0.029 ----- 1.108 -0.006 0.393 RESID 64 (I): -1.237 0.135 ----- 0.223 1.514 -0.428 RESID 65 (N): -0.983 0.176 ----- -0.041 -0.008 -0.628 RESID 66 (K): -1.306 0.138 ----- -0.638 -0.025 0.203 RESID 67 (K): 0.925 -0.072 ----- 0.576 0.515 0.308 RESID 68 (R): -3.397 0.160 ----- 0.026 ----- -0.184 RESID 69 (I): -0.222 -0.028 ----- 0.523 -0.387 0.183 RESID 70 (I): -2.779 0.418 ----- -1.590 -0.517 -0.113 RESID 71 (E): 2.679 -0.120 ----- 1.584 0.176 -0.201 RESID 72 (K): 0.895 0.104 ----- -0.211 -0.277 0.608 RESID 73 (V): 3.338 -0.104 ----- 1.405 ----- 0.076 RESID 74 (I): ----- -0.235 ----- 0.961 ----- ----- RESID 75 (H): 0.919 -0.069 ----- 1.919 0.448 0.396 RESID 76 (R): 0.211 -0.063 ----- 0.389 -0.065 0.100 RESID 77 (L): 0.154 0.030 ----- -0.410 1.490 0.489 RESID 78 (T): 2.317 0.296 ----- -0.968 1.030 0.025 RESID 79 (H): -4.175 -0.247 ----- 0.662 -0.426 0.587 RESID 80 (Y): ----- 0.421 ----- -1.584 0.772 ----- RESID 81 (D): -0.733 0.241 ----- -0.310 0.402 0.295 RESID 82 (H): -7.485 0.274 ----- -0.200 -2.569 -1.585 RESID 83 (V): 7.000 -0.522 ----- 3.134 2.684 0.554 RESID 84 (L): -8.904 0.202 ----- -2.310 0.614 -0.442 RESID 85 (I): -9.383 0.033 ----- -1.341 ----- -0.249 RESID 86 (E): -4.737 -0.200 ----- 0.014 -1.397 -0.207 RESID 87 (L): 0.026 -0.106 ----- 1.398 -0.389 0.985 RESID 88 (T): 4.236 0.103 ----- 0.139 0.103 -0.011 RESID 89 (Q): 3.885 -0.306 ----- 1.599 -0.441 0.442 RESID 90 (A): 0.788 -0.445 ----- 1.654 0.600 0.320 RESID 91 (G): -6.465 ----- ----- -0.162 ----- -0.737 RESID 92 (L): -0.399 0.475 ----- 0.655 1.778 -0.246 RESID 93 (K): -0.015 -0.074 ----- 0.692 -0.923 -0.123 RESID 94 (G): 0.450 ----- ----- 1.273 ----- 0.204 RESID 95 (S): ----- 0.179 ----- -0.317 0.546 ----- RESID 96 (T): -1.375 0.155 ----- -1.429 0.445 0.364 RESID 97 (E): 2.753 -0.286 ----- 1.773 -2.091 0.541 RESID 98 (G): 2.380 ----- ----- 0.327 ----- 0.224 RESID 99 (S): -1.987 -0.133 ----- 0.338 -0.215 -0.185 RESID 100 (E): 1.307 -0.167 ----- -0.242 0.495 0.018 RESID 101 (S): 3.497 0.339 ----- -0.249 1.950 -0.332 RESID 102 (Y): 7.428 -0.064 ----- 0.358 0.418 0.638 RESID 103 (E): -0.274 0.022 ----- -1.026 0.891 0.193 RESID 104 (E): 3.944 -0.310 ----- 1.976 -2.757 0.262 RESID 105 (D): -1.430 0.261 ----- -0.660 -0.537 -0.192 RESID 106 (P): ----- 0.141 ----- -0.616 -0.024 ----- RESID 107 (Y): -1.873 -0.277 ----- 1.225 -0.269 0.062 RESID 108 (L): -3.396 0.211 ----- -0.180 1.659 -0.355 RESID 109 (V): -13.708 -0.321 ----- -0.709 -0.074 -0.873 RESID 110 (V): -6.416 -0.425 ----- 2.806 -3.041 0.873 RESID 111 (N): -0.517 -0.932 ----- 0.119 -0.235 0.826 RESID 112 (P): ----- -0.005 ----- 0.743 0.645 ----- RESID 113 (N): -1.982 -0.011 ----- 0.318 0.892 -0.156 RESID 114 (Y): -1.268 0.081 ----- -0.041 0.436 0.178 RESID 115 (L): -1.342 -0.570 ----- 1.969 -1.606 -0.087 RESID 116 (L): 2.124 -0.317 ----- 0.853 0.052 -0.223 RESID 117 (E): 2.912 0.117 ----- -0.780 1.749 -0.232 DATA CS_STAT_INFO N RMS: 3.374 ppm Count: 101 Average Difference: 0.690 +/- 3.319 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 111 Average Difference: -0.016 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 107 Average Difference: -0.223 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 94 Average Difference: -0.141 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 101 Average Difference: -0.045 +/- 0.553 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.618 -0.171 RESID 6 (P): CA 63.227 63.227 62.877 0.350 RESID 6 (P): CB 32.087 32.087 32.336 -0.249 RESID 7 (K): N 120.550 120.550 122.119 -1.569 RESID 7 (K): HA 4.270 4.270 4.336 -0.066 RESID 7 (K): CA 56.677 56.677 56.531 0.146 RESID 7 (K): CB 33.058 33.058 32.696 0.362 RESID 7 (K): H 8.324 8.324 8.421 -0.097 RESID 8 (A): N 123.879 123.879 123.114 0.765 RESID 8 (A): HA 4.330 4.330 4.326 0.004 RESID 8 (A): CA 52.823 52.823 52.077 0.746 RESID 8 (A): H 8.237 8.237 7.941 0.296 RESID 9 (S): N 113.817 113.817 120.309 -6.492 RESID 9 (S): HA 4.419 4.419 4.316 0.103 RESID 9 (S): CA 58.492 58.492 60.133 -1.641 RESID 9 (S): CB 63.935 63.935 63.769 0.166 RESID 9 (S): H 8.099 8.099 8.872 -0.773 RESID 10 (L): N 123.133 123.133 120.764 2.369 RESID 10 (L): HA 4.399 4.399 4.304 0.095 RESID 10 (L): CA 55.195 55.195 55.897 -0.702 RESID 10 (L): CB 42.714 42.714 42.036 0.678 RESID 10 (L): H 8.114 8.114 8.880 -0.766 RESID 11 (R): CB 30.731 30.731 32.383 -1.652 RESID 12 (L): N 122.998 122.998 118.511 4.487 RESID 12 (L): HA 4.306 4.306 4.319 -0.013 RESID 12 (L): CA 54.873 54.873 56.471 -1.599 RESID 12 (L): CB 43.704 43.704 42.069 1.635 RESID 12 (L): H 8.141 8.141 8.434 -0.293 RESID 13 (G): N 111.089 111.089 108.387 2.702 RESID 13 (G): CA 44.968 44.968 44.968 -0.000 RESID 13 (G): H 8.627 8.627 7.830 0.797 RESID 15 (S): HA 4.240 4.240 4.237 0.003 RESID 15 (S): CA 61.428 61.428 61.773 -0.345 RESID 15 (S): CB 62.737 62.737 62.828 -0.091 RESID 16 (E): N 122.404 122.404 120.954 1.450 RESID 16 (E): HA 4.340 4.340 4.108 0.232 RESID 16 (E): CA 58.981 58.981 59.511 -0.530 RESID 16 (E): CB 30.172 30.172 29.281 0.891 RESID 16 (E): H 8.115 8.115 8.962 -0.847 RESID 17 (Y): N 118.570 118.570 120.425 -1.855 RESID 17 (Y): HA 4.293 4.293 4.258 0.035 RESID 17 (Y): CA 61.614 61.614 61.305 0.309 RESID 17 (Y): CB 38.526 38.526 38.320 0.206 RESID 17 (Y): H 8.377 8.377 8.096 0.281 RESID 18 (S): N 115.078 115.078 115.095 -0.017 RESID 18 (S): H 8.494 8.494 8.852 -0.358 RESID 19 (R): N 121.567 121.567 121.734 -0.167 RESID 19 (R): HA 4.112 4.112 4.159 -0.047 RESID 19 (R): CA 59.757 59.757 58.436 1.321 RESID 19 (R): CB 30.477 30.477 29.639 0.838 RESID 19 (R): H 7.886 7.886 7.436 0.450 RESID 20 (I): N 118.478 118.478 120.779 -2.301 RESID 20 (I): HA 3.723 3.723 3.413 0.310 RESID 20 (I): CA 65.645 65.645 64.563 1.082 RESID 20 (I): CB 32.114 32.114 37.557 -5.443 RESID 20 (I): H 8.341 8.341 8.060 0.281 RESID 21 (S): N 113.845 113.845 115.479 -1.634 RESID 21 (S): H 8.255 8.255 8.348 -0.093 RESID 22 (N): N 117.652 117.652 120.363 -2.711 RESID 22 (N): HA 4.434 4.434 4.490 -0.056 RESID 22 (N): CA 56.923 56.923 55.960 0.963 RESID 22 (N): CB 38.935 38.935 38.867 0.068 RESID 22 (N): H 7.857 7.857 8.109 -0.252 RESID 23 (L): N 118.126 118.126 122.146 -4.020 RESID 23 (L): HA 4.288 4.288 4.126 0.162 RESID 23 (L): CA 58.577 58.577 58.302 0.275 RESID 23 (L): CB 42.525 42.525 40.861 1.664 RESID 23 (L): H 7.610 7.610 8.174 -0.564 RESID 24 (I): N 117.736 117.736 119.749 -2.013 RESID 24 (I): HA 3.773 3.773 3.644 0.129 RESID 24 (I): CA 65.455 65.455 64.464 0.991 RESID 24 (I): CB 37.900 37.900 36.740 1.160 RESID 24 (I): H 8.258 8.258 7.898 0.360 RESID 25 (V): N 119.556 119.556 120.165 -0.609 RESID 25 (V): HA 3.402 3.402 3.523 -0.121 RESID 25 (V): CA 67.537 67.537 67.077 0.460 RESID 25 (V): CB 31.726 31.726 31.627 0.099 RESID 25 (V): H 8.409 8.409 7.756 0.653 RESID 26 (L): N 117.511 117.511 119.775 -2.264 RESID 26 (L): HA 4.032 4.032 3.871 0.161 RESID 26 (L): CA 58.304 58.304 58.562 -0.258 RESID 26 (L): CB 41.644 41.644 41.473 0.171 RESID 26 (L): H 8.220 8.220 8.645 -0.425 RESID 27 (H): N 117.057 117.057 118.968 -1.911 RESID 27 (H): HA 4.199 4.199 4.257 -0.058 RESID 27 (H): CA 59.308 59.308 60.049 -0.741 RESID 27 (H): CB 28.652 28.652 30.737 -2.085 RESID 27 (H): H 7.864 7.864 8.413 -0.549 RESID 28 (L): N 117.549 117.549 120.247 -2.698 RESID 28 (L): HA 3.771 3.771 3.840 -0.069 RESID 28 (L): CA 57.922 57.922 57.931 -0.009 RESID 28 (L): CB 41.733 41.733 41.158 0.575 RESID 28 (L): H 8.354 8.354 8.181 0.173 RESID 29 (R): N 118.201 118.201 118.946 -0.745 RESID 29 (R): HA 4.055 4.055 4.141 -0.086 RESID 29 (R): CA 59.387 59.387 59.589 -0.202 RESID 29 (R): CB 29.812 29.812 29.996 -0.184 RESID 29 (R): H 8.385 8.385 8.476 -0.091 RESID 30 (K): N 120.113 120.113 119.274 0.839 RESID 30 (K): HA 4.075 4.075 4.081 -0.006 RESID 30 (K): CA 59.187 59.187 58.352 0.835 RESID 30 (K): CB 31.976 31.976 32.074 -0.098 RESID 30 (K): H 7.555 7.555 8.078 -0.523 RESID 31 (V): N 117.349 117.349 119.418 -2.069 RESID 31 (V): HA 3.606 3.606 3.542 0.064 RESID 31 (V): CA 65.902 65.902 66.483 -0.581 RESID 31 (V): CB 31.775 31.775 30.858 0.917 RESID 31 (V): H 7.879 7.879 8.336 -0.457 RESID 32 (E): N 118.505 118.505 118.502 0.003 RESID 32 (E): HA 4.010 4.010 4.030 -0.020 RESID 32 (E): CA 59.206 59.206 59.261 -0.055 RESID 32 (E): CB 29.933 29.933 28.972 0.961 RESID 32 (E): H 7.877 7.877 8.678 -0.801 RESID 33 (E): N 116.178 116.178 119.594 -3.416 RESID 33 (E): HA 4.188 4.188 4.183 0.005 RESID 33 (E): CA 58.100 58.100 58.558 -0.458 RESID 33 (E): CB 30.425 30.425 29.962 0.463 RESID 33 (E): H 7.659 7.659 7.548 0.111 RESID 34 (E): N 116.782 116.782 119.247 -2.465 RESID 34 (E): HA 4.349 4.349 4.296 0.053 RESID 34 (E): CA 57.185 57.185 58.115 -0.930 RESID 34 (E): CB 30.522 30.522 29.959 0.563 RESID 34 (E): H 7.901 7.901 8.416 -0.515 RESID 35 (E): N 117.786 117.786 118.661 -0.875 RESID 35 (E): HA 4.354 4.354 4.243 0.111 RESID 35 (E): CA 56.673 56.673 57.000 -0.327 RESID 35 (E): CB 30.065 30.065 30.190 -0.125 RESID 35 (E): H 8.187 8.187 7.832 0.355 RESID 36 (D): N 118.476 118.476 115.894 2.582 RESID 36 (D): HA 4.608 4.608 4.504 0.104 RESID 36 (D): CA 55.003 55.003 56.004 -1.001 RESID 36 (D): CB 40.870 40.870 39.791 1.079 RESID 36 (D): H 8.263 8.263 8.390 -0.127 RESID 37 (E): N 118.708 118.708 118.995 -0.287 RESID 37 (E): HA 4.300 4.300 4.537 -0.237 RESID 37 (E): CA 56.778 56.778 55.893 0.885 RESID 37 (E): CB 30.122 30.122 31.234 -1.112 RESID 37 (E): H 8.053 8.053 7.705 0.348 RESID 38 (S): N 114.657 114.657 116.530 -1.873 RESID 38 (S): HA 4.325 4.325 4.259 0.066 RESID 38 (S): CA 59.287 59.287 59.031 0.256 RESID 38 (S): CB 64.076 64.076 63.495 0.581 RESID 38 (S): H 8.153 8.153 8.693 -0.540 RESID 39 (A): N 121.405 121.405 123.981 -2.576 RESID 39 (A): HA 4.501 4.501 4.990 -0.489 RESID 39 (A): CA 52.096 52.096 51.173 0.923 RESID 39 (A): CB 21.333 21.333 19.389 1.944 RESID 39 (A): H 7.611 7.611 7.538 0.073 RESID 41 (K): HA 4.122 4.122 4.536 -0.414 RESID 41 (K): CA 56.389 56.389 54.881 1.508 RESID 42 (R): N 123.585 123.585 126.055 -2.470 RESID 42 (R): HA 4.370 4.370 4.008 0.362 RESID 42 (R): CA 61.196 61.196 59.566 1.630 RESID 42 (R): H 8.605 8.605 8.832 -0.227 RESID 43 (S): N 113.513 113.513 114.730 -1.217 RESID 43 (S): HA 4.003 4.003 4.231 -0.228 RESID 43 (S): CA 61.082 61.082 61.455 -0.373 RESID 43 (S): H 10.216 10.216 8.553 1.663 RESID 44 (E): N 122.552 122.552 122.413 0.139 RESID 44 (E): HA 4.336 4.336 4.173 0.163 RESID 44 (E): CA 58.421 58.421 59.114 -0.692 RESID 44 (E): CB 30.159 30.159 29.438 0.721 RESID 44 (E): H 6.961 6.961 7.395 -0.434 RESID 45 (L): N 123.875 123.875 121.741 2.134 RESID 45 (L): HA 4.443 4.443 4.058 0.385 RESID 45 (L): CA 58.251 58.251 58.058 0.193 RESID 45 (L): CB 42.229 42.229 41.609 0.620 RESID 45 (L): H 8.456 8.456 7.680 0.776 RESID 46 (V): N 118.478 118.478 118.221 0.257 RESID 46 (V): HA 3.585 3.585 3.506 0.079 RESID 46 (V): CA 67.395 67.395 66.037 1.358 RESID 46 (V): H 8.341 8.341 7.799 0.542 RESID 47 (N): N 115.335 115.335 119.587 -4.252 RESID 47 (N): HA 4.463 4.463 4.434 0.029 RESID 47 (N): CA 56.459 56.459 56.337 0.122 RESID 47 (N): CB 38.343 38.343 38.437 -0.094 RESID 47 (N): H 7.974 7.974 8.146 -0.172 RESID 48 (W): N 120.826 120.826 119.939 0.887 RESID 48 (W): HA 4.125 4.125 4.427 -0.302 RESID 48 (W): CA 62.008 62.008 59.075 2.933 RESID 48 (W): CB 27.510 27.510 28.445 -0.935 RESID 48 (W): H 8.547 8.547 8.120 0.427 RESID 49 (Y): N 120.317 120.317 123.087 -2.770 RESID 49 (Y): HA 4.595 4.595 3.267 1.328 RESID 49 (Y): CA 61.762 61.762 61.154 0.608 RESID 49 (Y): CB 38.794 38.794 37.722 1.072 RESID 49 (Y): H 8.230 8.230 6.860 1.370 RESID 50 (L): N 115.041 115.041 118.370 -3.329 RESID 50 (L): HA 3.719 3.719 3.565 0.154 RESID 50 (L): CA 57.315 57.315 57.672 -0.357 RESID 50 (L): H 8.093 8.093 8.141 -0.048 RESID 51 (K): N 115.061 115.061 118.342 -3.281 RESID 51 (K): HA 4.047 4.047 4.029 0.018 RESID 51 (K): CA 58.137 58.137 58.514 -0.377 RESID 51 (K): CB 32.007 32.007 31.636 0.371 RESID 51 (K): H 7.506 7.506 7.494 0.012 RESID 52 (E): N 120.591 120.591 117.262 3.329 RESID 52 (E): HA 3.848 3.848 4.271 -0.423 RESID 52 (E): CA 58.143 58.143 58.156 -0.013 RESID 52 (E): CB 29.008 29.008 30.171 -1.163 RESID 52 (E): H 7.728 7.728 8.007 -0.279 RESID 53 (I): N 110.048 110.048 114.094 -4.046 RESID 53 (I): HA 4.275 4.275 4.167 0.108 RESID 53 (I): CA 60.409 60.409 62.401 -1.992 RESID 53 (I): CB 37.080 37.080 37.560 -0.480 RESID 53 (I): H 7.076 7.076 7.560 -0.484 RESID 54 (E): N 122.242 122.242 120.560 1.682 RESID 54 (E): HA 4.013 4.013 3.885 0.128 RESID 54 (E): CA 58.957 58.957 59.262 -0.305 RESID 54 (E): CB 29.393 29.393 29.483 -0.090 RESID 54 (E): H 7.064 7.064 7.964 -0.900 RESID 55 (S): N 111.806 111.806 111.330 0.476 RESID 55 (S): HA 4.267 4.267 4.344 -0.077 RESID 55 (S): CA 60.147 60.147 59.824 0.323 RESID 55 (S): CB 63.137 63.137 63.785 -0.647 RESID 55 (S): H 8.244 8.244 7.831 0.413 RESID 56 (E): N 119.222 119.222 119.837 -0.615 RESID 56 (E): HA 4.380 4.380 4.334 0.046 RESID 56 (E): CA 56.167 56.167 56.509 -0.342 RESID 56 (E): CB 30.240 30.240 30.269 -0.029 RESID 56 (E): H 8.294 8.294 7.684 0.610 RESID 57 (I): N 119.330 119.330 121.847 -2.517 RESID 57 (I): HA 4.111 4.111 4.039 0.072 RESID 57 (I): CA 61.263 61.263 60.970 0.293 RESID 57 (I): CB 38.655 38.655 35.940 2.715 RESID 57 (I): H 7.521 7.521 7.772 -0.251 RESID 58 (D): N 123.972 123.972 128.005 -4.033 RESID 58 (D): HA 4.823 4.823 4.654 0.169 RESID 58 (D): CA 54.359 54.359 54.456 -0.097 RESID 58 (D): CB 42.306 42.306 43.085 -0.779 RESID 58 (D): H 8.595 8.595 9.432 -0.837 RESID 59 (S): N 111.368 111.368 114.466 -3.098 RESID 59 (S): HA 4.776 4.776 4.633 0.143 RESID 59 (S): CA 57.195 57.195 56.631 0.564 RESID 59 (S): CB 65.948 65.948 64.521 1.427 RESID 59 (S): H 7.551 7.551 7.785 -0.234 RESID 60 (E): N 122.920 122.920 127.489 -4.569 RESID 60 (E): HA 4.079 4.079 4.013 0.066 RESID 60 (E): CA 59.547 59.547 59.223 0.324 RESID 60 (E): CB 29.547 29.547 29.525 0.022 RESID 60 (E): H 9.019 9.019 9.064 -0.045 RESID 61 (E): N 118.001 118.001 118.892 -0.891 RESID 61 (E): HA 4.022 4.022 3.993 0.029 RESID 61 (E): CA 59.950 59.950 59.284 0.666 RESID 61 (E): CB 29.410 29.410 29.462 -0.052 RESID 61 (E): H 8.704 8.704 7.917 0.787 RESID 62 (E): N 118.849 118.849 119.598 -0.749 RESID 62 (E): HA 4.289 4.289 4.049 0.240 RESID 62 (E): CA 58.636 58.636 58.882 -0.246 RESID 62 (E): CB 30.075 30.075 29.536 0.539 RESID 62 (E): H 7.863 7.863 7.861 0.002 RESID 63 (L): N 121.567 121.567 121.628 -0.061 RESID 63 (L): HA 3.976 3.976 4.023 -0.047 RESID 63 (L): CA 59.050 59.050 57.870 1.180 RESID 63 (L): CB 41.601 41.601 41.853 -0.252 RESID 63 (L): H 7.886 7.886 7.407 0.479 RESID 64 (I): N 117.805 117.805 118.373 -0.568 RESID 64 (I): HA 3.701 3.701 3.522 0.179 RESID 64 (I): CA 64.525 64.525 65.822 -1.297 RESID 64 (I): CB 37.725 37.725 37.364 0.360 RESID 64 (I): H 8.076 8.076 8.827 -0.751 RESID 65 (N): N 117.976 117.976 118.745 -0.769 RESID 65 (N): HA 4.514 4.514 4.454 0.060 RESID 65 (N): CA 56.576 56.576 56.518 0.058 RESID 65 (N): CB 38.598 38.598 38.510 0.088 RESID 65 (N): H 7.883 7.883 7.940 -0.057 RESID 66 (K): N 118.172 118.172 120.207 -2.035 RESID 66 (K): HA 4.105 4.105 3.990 0.115 RESID 66 (K): CA 58.605 58.605 59.793 -1.188 RESID 66 (K): CB 32.026 32.026 32.082 -0.056 RESID 66 (K): H 8.592 8.592 8.364 0.228 RESID 67 (K): N 120.585 120.585 118.794 1.791 RESID 67 (K): HA 3.931 3.931 4.020 -0.089 RESID 67 (K): CA 60.358 60.358 59.306 1.052 RESID 67 (K): CB 32.837 32.837 32.136 0.701 RESID 67 (K): H 8.651 8.651 8.320 0.331 RESID 68 (R): N 116.611 116.611 119.056 -2.445 RESID 68 (R): HA 4.178 4.178 4.089 0.089 RESID 68 (R): CA 59.334 59.334 59.239 0.095 RESID 68 (R): H 8.059 8.059 7.860 0.199 RESID 69 (I): N 118.775 118.775 120.459 -1.684 RESID 69 (I): HA 3.744 3.744 3.869 -0.125 RESID 69 (I): CA 65.258 65.258 65.053 0.205 RESID 69 (I): CB 37.850 37.850 38.324 -0.474 RESID 69 (I): H 7.921 7.921 7.963 -0.042 RESID 70 (I): N 118.478 118.478 121.112 -2.634 RESID 70 (I): HA 3.901 3.901 3.542 0.359 RESID 70 (I): CA 62.723 62.723 64.388 -1.665 RESID 70 (I): CB 37.267 37.267 37.865 -0.598 RESID 70 (I): H 8.341 8.341 8.545 -0.204 RESID 71 (E): N 120.865 120.865 118.964 1.901 RESID 71 (E): HA 3.875 3.875 4.037 -0.162 RESID 71 (E): CA 60.748 60.748 59.170 1.578 RESID 71 (E): CB 29.448 29.448 29.299 0.149 RESID 71 (E): H 8.360 8.360 8.057 0.303 RESID 72 (K): N 121.132 121.132 120.565 0.567 RESID 72 (K): HA 4.256 4.256 4.120 0.136 RESID 72 (K): CA 59.631 59.631 59.785 -0.154 RESID 72 (K): CB 32.296 32.296 32.454 -0.158 RESID 72 (K): H 8.057 8.057 7.494 0.563 RESID 73 (V): N 121.358 121.358 116.923 4.435 RESID 73 (V): HA 3.735 3.735 3.899 -0.164 RESID 73 (V): CA 67.502 67.502 65.958 1.544 RESID 73 (V): H 8.594 8.594 8.501 0.093 RESID 74 (I): HA 3.493 3.493 3.570 -0.077 RESID 74 (I): CA 66.150 66.150 65.524 0.626 RESID 75 (H): N 121.155 121.155 119.179 1.976 RESID 75 (H): HA 4.434 4.434 4.075 0.359 RESID 75 (H): CA 61.126 61.126 59.587 1.539 RESID 75 (H): CB 30.587 30.587 29.931 0.656 RESID 75 (H): H 8.372 8.372 8.180 0.192 RESID 76 (R): N 120.709 120.709 118.861 1.848 RESID 76 (R): HA 4.141 4.141 4.367 -0.226 RESID 76 (R): CA 60.100 60.100 59.036 1.064 RESID 76 (R): CB 30.298 30.298 30.599 -0.301 RESID 76 (R): H 8.426 8.426 8.242 0.184 RESID 77 (L): N 120.335 120.335 120.668 -0.333 RESID 77 (L): HA 4.288 4.288 4.171 0.117 RESID 77 (L): CA 57.960 57.960 58.613 -0.653 RESID 77 (L): CB 43.583 43.583 42.131 1.452 RESID 77 (L): H 9.153 9.153 8.426 0.727 RESID 78 (T): N 112.289 112.289 109.401 2.888 RESID 78 (T): HA 4.476 4.476 4.151 0.325 RESID 78 (T): CA 64.323 64.323 63.107 1.216 RESID 78 (T): CB 69.796 69.796 68.650 1.146 RESID 78 (T): H 7.887 7.887 7.859 0.028 RESID 79 (H): N 115.654 115.654 117.236 -1.582 RESID 79 (H): HA 4.399 4.399 4.292 0.107 RESID 79 (H): CA 58.384 58.384 56.920 1.464 RESID 79 (H): CB 30.484 30.484 31.251 -0.767 RESID 79 (H): H 8.363 8.363 7.431 0.932 RESID 80 (Y): HA 4.725 4.725 4.466 0.259 RESID 80 (Y): CA 59.155 59.155 60.451 -1.296 RESID 80 (Y): CB 39.218 39.218 39.147 0.071 RESID 81 (D): N 115.629 115.629 119.183 -3.554 RESID 81 (D): HA 4.686 4.686 4.482 0.204 RESID 81 (D): CA 55.846 55.846 56.773 -0.927 RESID 81 (D): CB 42.154 42.154 41.432 0.722 RESID 81 (D): H 8.233 8.233 8.403 -0.170 RESID 82 (H): N 109.441 109.441 113.681 -4.240 RESID 82 (H): HA 4.507 4.507 4.232 0.275 RESID 82 (H): CA 56.966 56.966 57.463 -0.497 RESID 82 (H): CB 26.129 26.129 28.538 -2.409 RESID 82 (H): H 6.706 6.706 8.189 -1.483 RESID 83 (V): N 118.767 118.767 117.980 0.787 RESID 83 (V): HA 3.601 3.601 4.186 -0.585 RESID 83 (V): CA 64.878 64.878 61.756 3.122 RESID 83 (V): CB 33.854 33.854 32.682 1.172 RESID 83 (V): H 8.199 8.199 8.213 -0.014 RESID 84 (L): N 114.413 114.413 117.792 -3.379 RESID 84 (L): HA 5.165 5.165 4.794 0.371 RESID 84 (L): CA 51.953 51.953 52.775 -0.822 RESID 84 (L): CB 43.851 43.851 42.835 1.016 RESID 84 (L): H 6.977 6.977 7.552 -0.575 RESID 85 (I): N 117.795 117.795 120.092 -2.297 RESID 85 (I): HA 4.272 4.272 4.405 -0.133 RESID 85 (I): CA 59.708 59.708 61.071 -1.363 RESID 85 (I): H 9.010 9.010 8.953 0.057 RESID 86 (E): N 121.674 121.674 125.163 -3.489 RESID 86 (E): HA 5.032 5.032 4.807 0.225 RESID 86 (E): CA 54.850 54.850 55.194 -0.344 RESID 86 (E): CB 30.931 30.931 32.469 -1.538 RESID 86 (E): H 8.236 8.236 8.434 -0.198 RESID 87 (L): N 124.890 124.890 123.180 1.710 RESID 87 (L): HA 4.701 4.701 4.778 -0.077 RESID 87 (L): CA 54.367 54.367 53.663 0.704 RESID 87 (L): CB 43.603 43.603 45.048 -1.445 RESID 87 (L): H 9.036 9.036 8.164 0.872 RESID 88 (T): N 113.845 113.845 109.254 4.591 RESID 88 (T): HA 4.556 4.556 4.004 0.552 RESID 88 (T): CA 61.399 61.399 62.811 -1.412 RESID 88 (T): CB 70.355 70.355 68.459 1.896 RESID 88 (T): H 8.255 8.255 8.215 0.040 RESID 89 (Q): N 120.872 120.872 118.601 2.271 RESID 89 (Q): HA 4.250 4.250 3.951 0.299 RESID 89 (Q): CA 56.846 56.846 57.141 -0.295 RESID 89 (Q): CB 29.566 29.566 28.672 0.894 RESID 89 (Q): H 8.626 8.626 8.285 0.341 RESID 90 (A): N 122.823 122.823 122.430 0.393 RESID 90 (A): HA 4.242 4.242 4.261 -0.019 RESID 90 (A): CA 53.229 53.229 52.217 1.012 RESID 90 (A): CB 19.646 19.646 17.489 2.157 RESID 90 (A): H 8.243 8.243 7.953 0.290 RESID 91 (G): N 106.797 106.797 111.908 -5.111 RESID 91 (G): CA 45.693 45.693 45.128 0.565 RESID 91 (G): H 8.197 8.197 8.105 0.092 RESID 92 (L): N 120.790 120.790 122.464 -1.674 RESID 92 (L): HA 4.336 4.336 4.304 0.032 RESID 92 (L): CA 55.589 55.589 57.653 -2.064 RESID 92 (L): CB 42.484 42.484 41.837 0.647 RESID 92 (L): H 7.938 7.938 7.563 0.375 RESID 93 (K): N 119.846 119.846 119.585 0.261 RESID 93 (K): HA 4.332 4.332 4.237 0.095 RESID 93 (K): CA 56.653 56.653 57.663 -1.010 RESID 93 (K): CB 32.891 32.891 32.754 0.137 RESID 93 (K): H 8.239 8.239 8.227 0.012 RESID 94 (G): N 109.005 109.005 106.952 2.053 RESID 94 (G): CA 45.580 45.580 44.169 1.411 RESID 94 (G): H 8.286 8.286 8.438 -0.152 RESID 95 (S): HA 4.598 4.598 4.734 -0.136 RESID 95 (S): CA 58.289 58.289 58.953 -0.664 RESID 95 (S): CB 64.031 64.031 65.540 -1.509 RESID 96 (T): N 114.649 114.649 113.460 1.189 RESID 96 (T): HA 4.439 4.439 4.463 -0.024 RESID 96 (T): CA 61.975 61.975 62.597 -0.622 RESID 96 (T): CB 69.762 69.762 69.659 0.103 RESID 96 (T): H 8.249 8.249 7.825 0.424 RESID 97 (E): N 122.313 122.313 124.188 -1.875 RESID 97 (E): HA 4.332 4.332 4.234 0.098 RESID 97 (E): CA 57.028 57.028 56.776 0.251 RESID 97 (E): CB 30.313 30.313 29.591 0.722 RESID 97 (E): H 8.405 8.405 8.194 0.211 RESID 98 (G): N 109.638 109.638 113.158 -3.520 RESID 98 (G): CA 45.595 45.595 44.367 1.228 RESID 98 (G): H 8.444 8.444 8.234 0.210 RESID 99 (S): N 114.657 114.657 115.564 -0.907 RESID 99 (S): HA 4.495 4.495 4.101 0.394 RESID 99 (S): CA 58.572 58.572 59.543 -0.971 RESID 99 (S): CB 63.997 63.997 63.077 0.920 RESID 99 (S): H 8.153 8.153 8.348 -0.195 RESID 100 (E): N 121.768 121.768 123.607 -1.839 RESID 100 (E): HA 4.364 4.364 4.592 -0.228 RESID 100 (E): CA 57.011 57.011 56.347 0.664 RESID 100 (E): CB 30.183 30.183 31.799 -1.616 RESID 100 (E): H 8.560 8.560 8.394 0.166 RESID 101 (S): N 115.160 115.160 115.381 -0.221 RESID 101 (S): HA 4.483 4.483 4.552 -0.069 RESID 101 (S): CA 58.472 58.472 57.834 0.638 RESID 101 (S): CB 63.958 63.958 63.834 0.124 RESID 101 (S): H 8.191 8.191 8.567 -0.376 RESID 102 (Y): N 121.885 121.885 120.177 1.708 RESID 102 (Y): HA 4.582 4.582 4.621 -0.039 RESID 102 (Y): CA 58.226 58.226 58.166 0.060 RESID 102 (Y): CB 38.891 38.891 38.108 0.783 RESID 102 (Y): H 8.167 8.167 7.849 0.318 RESID 103 (E): N 121.193 121.193 120.505 0.688 RESID 103 (E): HA 4.212 4.212 4.309 -0.097 RESID 103 (E): CA 56.638 56.638 54.894 1.744 RESID 103 (E): CB 30.566 30.566 30.329 0.237 RESID 103 (E): H 8.208 8.208 7.317 0.891 RESID 104 (E): N 120.746 120.746 120.501 0.245 RESID 104 (E): HA 4.167 4.167 4.280 -0.113 RESID 104 (E): CA 57.330 57.330 56.162 1.168 RESID 104 (E): CB 30.352 30.352 30.092 0.260 RESID 104 (E): H 8.203 8.203 8.502 -0.299 RESID 105 (D): N 119.294 119.294 126.025 -6.731 RESID 105 (D): HA 5.111 5.111 4.665 0.446 RESID 105 (D): CA 51.730 51.730 51.063 0.667 RESID 105 (D): CB 40.419 40.419 42.216 -1.797 RESID 105 (D): H 8.194 8.194 8.342 -0.148 RESID 106 (P): HA 4.464 4.464 4.351 0.113 RESID 106 (P): CA 62.868 62.868 63.903 -1.035 RESID 106 (P): CB 32.475 32.475 32.399 0.076 RESID 107 (Y): N 116.105 116.105 112.422 3.683 RESID 107 (Y): HA 4.454 4.454 4.034 0.420 RESID 107 (Y): CA 59.045 59.045 60.949 -1.904 RESID 107 (Y): CB 39.683 39.683 36.702 2.981 RESID 107 (Y): H 8.214 8.214 8.114 0.100 RESID 108 (L): N 121.358 121.358 120.296 1.062 RESID 108 (L): HA 5.462 5.462 4.807 0.655 RESID 108 (L): CA 53.489 53.489 53.951 -0.462 RESID 108 (L): CB 45.876 45.876 44.541 1.335 RESID 108 (L): H 8.594 8.594 8.092 0.502 RESID 109 (V): N 109.428 109.428 124.372 -14.944 RESID 109 (V): HA 4.733 4.733 5.066 -0.333 RESID 109 (V): CA 58.605 58.605 59.473 -0.868 RESID 109 (V): CB 36.111 36.111 35.705 0.406 RESID 109 (V): H 8.209 8.209 8.535 -0.326 RESID 110 (V): N 120.456 120.456 125.618 -5.162 RESID 110 (V): HA 4.152 4.152 4.329 -0.177 RESID 110 (V): CA 62.909 62.909 59.850 3.058 RESID 110 (V): CB 32.103 32.103 34.691 -2.588 RESID 110 (V): H 8.769 8.769 8.282 0.487 RESID 111 (N): N 125.763 125.763 125.468 0.295 RESID 111 (N): HA 4.145 4.145 5.100 -0.955 RESID 111 (N): CA 51.289 51.289 50.953 0.336 RESID 111 (N): CB 39.264 39.264 38.845 0.419 RESID 111 (N): H 8.891 8.891 8.227 0.664 RESID 112 (P): HA 4.461 4.461 4.341 0.120 RESID 112 (P): CA 64.380 64.380 64.206 0.174 RESID 112 (P): CB 32.349 32.349 31.754 0.595 RESID 113 (N): N 113.817 113.817 114.950 -1.133 RESID 113 (N): HA 4.703 4.703 4.755 -0.052 RESID 113 (N): CA 53.549 53.549 53.083 0.466 RESID 113 (N): CB 38.945 38.945 38.142 0.803 RESID 113 (N): H 8.099 8.099 8.285 -0.186 RESID 114 (Y): N 120.291 120.291 121.631 -1.340 RESID 114 (Y): HA 4.442 4.442 4.307 0.135 RESID 114 (Y): CA 59.070 59.070 58.818 0.252 RESID 114 (Y): CB 39.129 39.129 38.783 0.346 RESID 114 (Y): H 7.816 7.816 7.726 0.090 RESID 115 (L): N 124.140 124.140 125.142 -1.002 RESID 115 (L): HA 4.214 4.214 4.545 -0.331 RESID 115 (L): CA 54.756 54.756 52.360 2.396 RESID 115 (L): CB 42.517 42.517 43.381 -0.864 RESID 115 (L): H 7.699 7.699 7.711 -0.012 RESID 116 (L): N 121.830 121.830 118.997 2.833 RESID 116 (L): HA 4.307 4.307 4.420 -0.113 RESID 116 (L): CA 55.142 55.142 54.052 1.090 RESID 116 (L): CB 42.574 42.574 43.179 -0.605 RESID 116 (L): H 7.831 7.831 8.230 -0.399 RESID 117 (E): N 121.586 121.586 118.032 3.554 RESID 117 (E): HA 4.342 4.342 4.159 0.183 RESID 117 (E): CA 56.310 56.310 57.871 -1.561 RESID 117 (E): CB 30.930 30.930 30.268 0.662 RESID 117 (E): H 8.182 8.182 8.544 -0.362 N HA C CA CB H RESID 7 (K): -1.569 -0.066 ----- 0.146 0.362 -0.097 RESID 8 (A): 0.765 0.004 ----- 0.746 ----- 0.296 RESID 9 (S): -6.492 0.103 ----- -1.641 0.166 -0.773 RESID 10 (L): 2.369 0.095 ----- -0.702 0.678 -0.766 RESID 11 (R): ----- ----- ----- ----- -1.652 ----- RESID 12 (L): 4.487 -0.013 ----- -1.599 1.635 -0.293 RESID 13 (G): 2.702 ----- ----- -0.000 ----- 0.797 RESID 15 (S): ----- 0.003 ----- -0.345 -0.091 ----- RESID 16 (E): 1.450 0.232 ----- -0.530 0.891 -0.847 RESID 17 (Y): -1.855 0.035 ----- 0.309 0.206 0.281 RESID 18 (S): -0.017 ----- ----- ----- ----- -0.358 RESID 19 (R): -0.167 -0.047 ----- 1.321 0.838 0.450 RESID 20 (I): -2.301 0.310 ----- 1.082 -5.443 0.281 RESID 21 (S): -1.634 ----- ----- ----- ----- -0.093 RESID 22 (N): -2.711 -0.056 ----- 0.963 0.068 -0.252 RESID 23 (L): -4.020 0.162 ----- 0.275 1.664 -0.564 RESID 24 (I): -2.013 0.129 ----- 0.991 1.160 0.360 RESID 25 (V): -0.609 -0.121 ----- 0.460 0.099 0.653 RESID 26 (L): -2.264 0.161 ----- -0.258 0.171 -0.425 RESID 27 (H): -1.911 -0.058 ----- -0.741 -2.085 -0.549 RESID 28 (L): -2.698 -0.069 ----- -0.009 0.575 0.173 RESID 29 (R): -0.745 -0.086 ----- -0.202 -0.184 -0.091 RESID 30 (K): 0.839 -0.006 ----- 0.835 -0.098 -0.523 RESID 31 (V): -2.069 0.064 ----- -0.581 0.917 -0.457 RESID 32 (E): 0.003 -0.020 ----- -0.055 0.961 -0.801 RESID 33 (E): -3.416 0.005 ----- -0.458 0.463 0.111 RESID 34 (E): -2.465 0.053 ----- -0.930 0.563 -0.515 RESID 35 (E): -0.875 0.111 ----- -0.327 -0.125 0.355 RESID 36 (D): 2.582 0.104 ----- -1.001 1.079 -0.127 RESID 37 (E): -0.287 -0.237 ----- 0.885 -1.112 0.348 RESID 38 (S): -1.873 0.066 ----- 0.256 0.581 -0.540 RESID 39 (A): -2.576 -0.489 ----- 0.923 1.944 0.073 RESID 41 (K): ----- -0.414 ----- 1.508 ----- ----- RESID 42 (R): -2.470 0.362 ----- 1.630 ----- -0.227 RESID 43 (S): -1.217 -0.228 ----- -0.373 ----- 1.663 RESID 44 (E): 0.139 0.163 ----- -0.692 0.721 -0.434 RESID 45 (L): 2.134 0.385 ----- 0.193 0.620 0.776 RESID 46 (V): 0.257 0.079 ----- 1.358 ----- 0.542 RESID 47 (N): -4.252 0.029 ----- 0.122 -0.094 -0.172 RESID 48 (W): 0.887 -0.302 ----- 2.933 -0.935 0.427 RESID 49 (Y): -2.770 1.328 ----- 0.608 1.072 1.370 RESID 50 (L): -3.329 0.154 ----- -0.357 ----- -0.048 RESID 51 (K): -3.281 0.018 ----- -0.377 0.371 0.012 RESID 52 (E): 3.329 -0.423 ----- -0.013 -1.163 -0.279 RESID 53 (I): -4.046 0.108 ----- -1.992 -0.480 -0.484 RESID 54 (E): 1.682 0.128 ----- -0.305 -0.090 -0.900 RESID 55 (S): 0.476 -0.077 ----- 0.323 -0.647 0.413 RESID 56 (E): -0.615 0.046 ----- -0.342 -0.029 0.610 RESID 57 (I): -2.517 0.072 ----- 0.293 2.715 -0.251 RESID 58 (D): -4.033 0.169 ----- -0.097 -0.779 -0.837 RESID 59 (S): -3.098 0.143 ----- 0.564 1.427 -0.234 RESID 60 (E): -4.569 0.066 ----- 0.324 0.022 -0.045 RESID 61 (E): -0.891 0.029 ----- 0.666 -0.052 0.787 RESID 62 (E): -0.749 0.240 ----- -0.246 0.539 0.002 RESID 63 (L): -0.061 -0.047 ----- 1.180 -0.252 0.479 RESID 64 (I): -0.568 0.179 ----- -1.297 0.360 -0.751 RESID 65 (N): -0.769 0.060 ----- 0.058 0.088 -0.057 RESID 66 (K): -2.035 0.115 ----- -1.188 -0.056 0.228 RESID 67 (K): 1.791 -0.089 ----- 1.052 0.701 0.331 RESID 68 (R): -2.445 0.089 ----- 0.095 ----- 0.199 RESID 69 (I): -1.684 -0.125 ----- 0.205 -0.474 -0.042 RESID 70 (I): -2.634 0.359 ----- -1.665 -0.598 -0.204 RESID 71 (E): 1.901 -0.162 ----- 1.578 0.149 0.303 RESID 72 (K): 0.567 0.136 ----- -0.154 -0.158 0.563 RESID 73 (V): 4.435 -0.164 ----- 1.544 ----- 0.093 RESID 74 (I): ----- -0.077 ----- 0.626 ----- ----- RESID 75 (H): 1.976 0.359 ----- 1.539 0.656 0.192 RESID 76 (R): 1.848 -0.226 ----- 1.064 -0.301 0.184 RESID 77 (L): -0.333 0.117 ----- -0.653 1.452 0.727 RESID 78 (T): 2.888 0.325 ----- 1.216 1.146 0.028 RESID 79 (H): -1.582 0.107 ----- 1.464 -0.767 0.932 RESID 80 (Y): ----- 0.259 ----- -1.296 0.071 ----- RESID 81 (D): -3.554 0.204 ----- -0.927 0.722 -0.170 RESID 82 (H): -4.240 0.275 ----- -0.497 -2.409 -1.483 RESID 83 (V): 0.787 -0.585 ----- 3.122 1.172 -0.014 RESID 84 (L): -3.379 0.371 ----- -0.822 1.016 -0.575 RESID 85 (I): -2.297 -0.133 ----- -1.363 ----- 0.057 RESID 86 (E): -3.489 0.225 ----- -0.344 -1.538 -0.198 RESID 87 (L): 1.710 -0.077 ----- 0.704 -1.445 0.872 RESID 88 (T): 4.591 0.552 ----- -1.412 1.896 0.040 RESID 89 (Q): 2.271 0.299 ----- -0.295 0.894 0.341 RESID 90 (A): 0.393 -0.019 ----- 1.012 2.157 0.290 RESID 91 (G): -5.111 ----- ----- 0.565 ----- 0.092 RESID 92 (L): -1.674 0.032 ----- -2.064 0.647 0.375 RESID 93 (K): 0.261 0.095 ----- -1.010 0.137 0.012 RESID 94 (G): 2.053 ----- ----- 1.411 ----- -0.152 RESID 95 (S): ----- -0.136 ----- -0.664 -1.509 ----- RESID 96 (T): 1.189 -0.024 ----- -0.622 0.103 0.424 RESID 97 (E): -1.875 0.098 ----- 0.251 0.722 0.211 RESID 98 (G): -3.520 ----- ----- 1.228 ----- 0.210 RESID 99 (S): -0.907 0.394 ----- -0.971 0.920 -0.195 RESID 100 (E): -1.839 -0.228 ----- 0.664 -1.616 0.166 RESID 101 (S): -0.221 -0.069 ----- 0.638 0.124 -0.376 RESID 102 (Y): 1.708 -0.039 ----- 0.060 0.783 0.318 RESID 103 (E): 0.688 -0.097 ----- 1.744 0.237 0.891 RESID 104 (E): 0.245 -0.113 ----- 1.168 0.260 -0.299 RESID 105 (D): -6.731 0.446 ----- 0.667 -1.797 -0.148 RESID 106 (P): ----- 0.113 ----- -1.035 0.076 ----- RESID 107 (Y): 3.683 0.420 ----- -1.904 2.981 0.100 RESID 108 (L): 1.062 0.655 ----- -0.462 1.335 0.502 RESID 109 (V): -14.944 -0.333 ----- -0.868 0.406 -0.326 RESID 110 (V): -5.162 -0.177 ----- 3.058 -2.588 0.487 RESID 111 (N): 0.295 -0.955 ----- 0.336 0.419 0.664 RESID 112 (P): ----- 0.120 ----- 0.174 0.595 ----- RESID 113 (N): -1.133 -0.052 ----- 0.466 0.803 -0.186 RESID 114 (Y): -1.340 0.135 ----- 0.252 0.346 0.090 RESID 115 (L): -1.002 -0.331 ----- 2.396 -0.864 -0.012 RESID 116 (L): 2.833 -0.113 ----- 1.090 -0.605 -0.399 RESID 117 (E): 3.554 0.183 ----- -1.561 0.662 -0.362 DATA CS_STAT_INFO N RMS: 2.937 ppm Count: 101 Average Difference: 0.892 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 111 Average Difference: -0.050 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 107 Average Difference: -0.144 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 94 Average Difference: -0.152 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 101 Average Difference: -0.032 +/- 0.502 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.362 0.085 RESID 6 (P): CA 63.227 63.227 63.770 -0.543 RESID 6 (P): CB 32.087 32.087 32.027 0.060 RESID 7 (K): N 120.550 120.550 119.561 0.989 RESID 7 (K): HA 4.270 4.270 4.326 -0.056 RESID 7 (K): CA 56.677 56.677 56.065 0.612 RESID 7 (K): CB 33.058 33.058 33.199 -0.141 RESID 7 (K): H 8.324 8.324 7.905 0.419 RESID 8 (A): N 123.879 123.879 125.288 -1.409 RESID 8 (A): HA 4.330 4.330 4.410 -0.080 RESID 8 (A): CA 52.823 52.823 52.386 0.437 RESID 8 (A): H 8.237 8.237 8.413 -0.176 RESID 9 (S): N 113.817 113.817 114.810 -0.993 RESID 9 (S): HA 4.419 4.419 4.685 -0.266 RESID 9 (S): CA 58.492 58.492 58.274 0.218 RESID 9 (S): CB 63.935 63.935 64.364 -0.429 RESID 9 (S): H 8.099 8.099 8.106 -0.007 RESID 10 (L): N 123.133 123.133 123.868 -0.735 RESID 10 (L): HA 4.399 4.399 4.220 0.179 RESID 10 (L): CA 55.195 55.195 54.730 0.465 RESID 10 (L): CB 42.714 42.714 42.750 -0.036 RESID 10 (L): H 8.114 8.114 8.451 -0.337 RESID 11 (R): CB 30.731 30.731 30.489 0.242 RESID 12 (L): N 122.998 122.998 123.117 -0.119 RESID 12 (L): HA 4.306 4.306 4.141 0.165 RESID 12 (L): CA 54.873 54.873 55.599 -0.726 RESID 12 (L): CB 43.704 43.704 40.845 2.859 RESID 12 (L): H 8.141 8.141 8.802 -0.661 RESID 13 (G): N 111.089 111.089 109.647 1.442 RESID 13 (G): CA 44.968 44.968 45.466 -0.498 RESID 13 (G): H 8.627 8.627 8.815 -0.188 RESID 15 (S): HA 4.240 4.240 4.195 0.045 RESID 15 (S): CA 61.428 61.428 61.974 -0.546 RESID 15 (S): CB 62.737 62.737 63.107 -0.370 RESID 16 (E): N 122.404 122.404 120.287 2.117 RESID 16 (E): HA 4.340 4.340 4.086 0.254 RESID 16 (E): CA 58.981 58.981 58.619 0.362 RESID 16 (E): CB 30.172 30.172 29.262 0.910 RESID 16 (E): H 8.115 8.115 8.822 -0.707 RESID 17 (Y): N 118.570 118.570 119.288 -0.718 RESID 17 (Y): HA 4.293 4.293 4.268 0.025 RESID 17 (Y): CA 61.614 61.614 61.634 -0.020 RESID 17 (Y): CB 38.526 38.526 37.997 0.529 RESID 17 (Y): H 8.377 8.377 8.237 0.140 RESID 18 (S): N 115.078 115.078 114.450 0.628 RESID 18 (S): H 8.494 8.494 8.531 -0.037 RESID 19 (R): N 121.567 121.567 121.917 -0.350 RESID 19 (R): HA 4.112 4.112 4.238 -0.126 RESID 19 (R): CA 59.757 59.757 58.066 1.691 RESID 19 (R): CB 30.477 30.477 29.898 0.580 RESID 19 (R): H 7.886 7.886 7.548 0.338 RESID 20 (I): N 118.478 118.478 121.103 -2.625 RESID 20 (I): HA 3.723 3.723 3.539 0.184 RESID 20 (I): CA 65.645 65.645 64.289 1.356 RESID 20 (I): CB 32.114 32.114 37.614 -5.500 RESID 20 (I): H 8.341 8.341 8.369 -0.028 RESID 21 (S): N 113.845 113.845 115.906 -2.061 RESID 21 (S): H 8.255 8.255 8.699 -0.444 RESID 22 (N): N 117.652 117.652 121.484 -3.832 RESID 22 (N): HA 4.434 4.434 4.582 -0.148 RESID 22 (N): CA 56.923 56.923 55.556 1.367 RESID 22 (N): CB 38.935 38.935 38.346 0.589 RESID 22 (N): H 7.857 7.857 7.496 0.361 RESID 23 (L): N 118.126 118.126 121.949 -3.823 RESID 23 (L): HA 4.288 4.288 4.153 0.135 RESID 23 (L): CA 58.577 58.577 58.282 0.295 RESID 23 (L): CB 42.525 42.525 40.865 1.660 RESID 23 (L): H 7.610 7.610 8.016 -0.406 RESID 24 (I): N 117.736 117.736 120.231 -2.495 RESID 24 (I): HA 3.773 3.773 3.829 -0.056 RESID 24 (I): CA 65.455 65.455 64.632 0.823 RESID 24 (I): CB 37.900 37.900 36.883 1.017 RESID 24 (I): H 8.258 8.258 8.098 0.160 RESID 25 (V): N 119.556 119.556 120.388 -0.832 RESID 25 (V): HA 3.402 3.402 3.785 -0.383 RESID 25 (V): CA 67.537 67.537 66.184 1.353 RESID 25 (V): CB 31.726 31.726 31.935 -0.209 RESID 25 (V): H 8.409 8.409 8.039 0.370 RESID 26 (L): N 117.511 117.511 120.016 -2.505 RESID 26 (L): HA 4.032 4.032 3.900 0.132 RESID 26 (L): CA 58.304 58.304 58.834 -0.530 RESID 26 (L): CB 41.644 41.644 41.472 0.172 RESID 26 (L): H 8.220 8.220 8.653 -0.433 RESID 27 (H): N 117.057 117.057 118.824 -1.767 RESID 27 (H): HA 4.199 4.199 4.263 -0.064 RESID 27 (H): CA 59.308 59.308 59.967 -0.659 RESID 27 (H): CB 28.652 28.652 30.823 -2.171 RESID 27 (H): H 7.864 7.864 8.115 -0.251 RESID 28 (L): N 117.549 117.549 119.617 -2.068 RESID 28 (L): HA 3.771 3.771 4.026 -0.255 RESID 28 (L): CA 57.922 57.922 57.708 0.214 RESID 28 (L): CB 41.733 41.733 41.422 0.311 RESID 28 (L): H 8.354 8.354 8.153 0.201 RESID 29 (R): N 118.201 118.201 118.911 -0.710 RESID 29 (R): HA 4.055 4.055 3.959 0.096 RESID 29 (R): CA 59.387 59.387 59.335 0.052 RESID 29 (R): CB 29.812 29.812 29.701 0.111 RESID 29 (R): H 8.385 8.385 8.517 -0.132 RESID 30 (K): N 120.113 120.113 119.380 0.733 RESID 30 (K): HA 4.075 4.075 4.125 -0.050 RESID 30 (K): CA 59.187 59.187 58.008 1.179 RESID 30 (K): CB 31.976 31.976 31.838 0.138 RESID 30 (K): H 7.555 7.555 7.846 -0.291 RESID 31 (V): N 117.349 117.349 119.592 -2.243 RESID 31 (V): HA 3.606 3.606 3.531 0.075 RESID 31 (V): CA 65.902 65.902 66.699 -0.797 RESID 31 (V): CB 31.775 31.775 31.715 0.060 RESID 31 (V): H 7.879 7.879 7.765 0.114 RESID 32 (E): N 118.505 118.505 118.452 0.053 RESID 32 (E): HA 4.010 4.010 4.132 -0.122 RESID 32 (E): CA 59.206 59.206 59.009 0.197 RESID 32 (E): CB 29.933 29.933 28.656 1.277 RESID 32 (E): H 7.877 7.877 8.627 -0.750 RESID 33 (E): N 116.178 116.178 119.483 -3.305 RESID 33 (E): HA 4.188 4.188 4.134 0.054 RESID 33 (E): CA 58.100 58.100 58.949 -0.849 RESID 33 (E): CB 30.425 30.425 29.667 0.758 RESID 33 (E): H 7.659 7.659 7.780 -0.121 RESID 34 (E): N 116.782 116.782 118.136 -1.354 RESID 34 (E): HA 4.349 4.349 4.309 0.040 RESID 34 (E): CA 57.185 57.185 57.922 -0.737 RESID 34 (E): CB 30.522 30.522 30.692 -0.170 RESID 34 (E): H 7.901 7.901 7.765 0.136 RESID 35 (E): N 117.786 117.786 117.736 0.050 RESID 35 (E): HA 4.354 4.354 4.318 0.036 RESID 35 (E): CA 56.673 56.673 56.831 -0.158 RESID 35 (E): CB 30.065 30.065 30.555 -0.490 RESID 35 (E): H 8.187 8.187 8.135 0.052 RESID 36 (D): N 118.476 118.476 117.741 0.735 RESID 36 (D): HA 4.608 4.608 4.331 0.277 RESID 36 (D): CA 55.003 55.003 57.048 -2.045 RESID 36 (D): CB 40.870 40.870 39.763 1.107 RESID 36 (D): H 8.263 8.263 8.529 -0.266 RESID 37 (E): N 118.708 118.708 119.842 -1.134 RESID 37 (E): HA 4.300 4.300 4.365 -0.065 RESID 37 (E): CA 56.778 56.778 56.067 0.711 RESID 37 (E): CB 30.122 30.122 30.080 0.042 RESID 37 (E): H 8.053 8.053 8.179 -0.126 RESID 38 (S): N 114.657 114.657 115.454 -0.797 RESID 38 (S): HA 4.325 4.325 4.162 0.163 RESID 38 (S): CA 59.287 59.287 57.877 1.409 RESID 38 (S): CB 64.076 64.076 62.436 1.640 RESID 38 (S): H 8.153 8.153 8.468 -0.315 RESID 39 (A): N 121.405 121.405 123.176 -1.771 RESID 39 (A): HA 4.501 4.501 4.120 0.381 RESID 39 (A): CA 52.096 52.096 53.560 -1.464 RESID 39 (A): CB 21.333 21.333 19.814 1.519 RESID 39 (A): H 7.611 7.611 8.368 -0.757 RESID 41 (K): HA 4.122 4.122 4.683 -0.561 RESID 41 (K): CA 56.389 56.389 54.961 1.428 RESID 42 (R): N 123.585 123.585 122.781 0.804 RESID 42 (R): HA 4.370 4.370 3.966 0.404 RESID 42 (R): CA 61.196 61.196 60.616 0.580 RESID 42 (R): H 8.605 8.605 8.983 -0.378 RESID 43 (S): N 113.513 113.513 113.221 0.292 RESID 43 (S): HA 4.003 4.003 4.219 -0.216 RESID 43 (S): CA 61.082 61.082 61.205 -0.123 RESID 43 (S): H 10.216 10.216 8.534 1.682 RESID 44 (E): N 122.552 122.552 123.111 -0.559 RESID 44 (E): HA 4.336 4.336 4.255 0.081 RESID 44 (E): CA 58.421 58.421 58.740 -0.319 RESID 44 (E): CB 30.159 30.159 29.284 0.875 RESID 44 (E): H 6.961 6.961 7.403 -0.442 RESID 45 (L): N 123.875 123.875 120.123 3.752 RESID 45 (L): HA 4.443 4.443 4.101 0.342 RESID 45 (L): CA 58.251 58.251 58.556 -0.305 RESID 45 (L): CB 42.229 42.229 41.972 0.257 RESID 45 (L): H 8.456 8.456 7.607 0.849 RESID 46 (V): N 118.478 118.478 117.868 0.610 RESID 46 (V): HA 3.585 3.585 3.500 0.085 RESID 46 (V): CA 67.395 67.395 65.609 1.786 RESID 46 (V): H 8.341 8.341 7.487 0.854 RESID 47 (N): N 115.335 115.335 119.601 -4.266 RESID 47 (N): HA 4.463 4.463 4.396 0.066 RESID 47 (N): CA 56.459 56.459 56.292 0.167 RESID 47 (N): CB 38.343 38.343 38.178 0.165 RESID 47 (N): H 7.974 7.974 8.029 -0.055 RESID 48 (W): N 120.826 120.826 119.617 1.209 RESID 48 (W): HA 4.125 4.125 4.385 -0.260 RESID 48 (W): CA 62.008 62.008 59.303 2.705 RESID 48 (W): CB 27.510 27.510 28.178 -0.668 RESID 48 (W): H 8.547 8.547 7.877 0.670 RESID 49 (Y): N 120.317 120.317 122.783 -2.466 RESID 49 (Y): HA 4.595 4.595 3.332 1.263 RESID 49 (Y): CA 61.762 61.762 61.157 0.605 RESID 49 (Y): CB 38.794 38.794 37.684 1.109 RESID 49 (Y): H 8.230 8.230 6.692 1.538 RESID 50 (L): N 115.041 115.041 118.658 -3.617 RESID 50 (L): HA 3.719 3.719 3.606 0.113 RESID 50 (L): CA 57.315 57.315 57.565 -0.250 RESID 50 (L): H 8.093 8.093 8.273 -0.180 RESID 51 (K): N 115.061 115.061 118.171 -3.110 RESID 51 (K): HA 4.047 4.047 4.006 0.041 RESID 51 (K): CA 58.137 58.137 58.553 -0.416 RESID 51 (K): CB 32.007 32.007 31.619 0.388 RESID 51 (K): H 7.506 7.506 8.001 -0.495 RESID 52 (E): N 120.591 120.591 115.717 4.874 RESID 52 (E): HA 3.848 3.848 4.272 -0.424 RESID 52 (E): CA 58.143 58.143 57.929 0.214 RESID 52 (E): CB 29.008 29.008 30.491 -1.483 RESID 52 (E): H 7.728 7.728 7.972 -0.244 RESID 53 (I): N 110.048 110.048 112.651 -2.603 RESID 53 (I): HA 4.275 4.275 4.439 -0.164 RESID 53 (I): CA 60.409 60.409 61.818 -1.409 RESID 53 (I): CB 37.080 37.080 37.965 -0.885 RESID 53 (I): H 7.076 7.076 7.325 -0.249 RESID 54 (E): N 122.242 122.242 122.871 -0.629 RESID 54 (E): HA 4.013 4.013 4.047 -0.034 RESID 54 (E): CA 58.957 58.957 59.382 -0.425 RESID 54 (E): CB 29.393 29.393 29.328 0.064 RESID 54 (E): H 7.064 7.064 8.741 -1.677 RESID 55 (S): N 111.806 111.806 114.611 -2.805 RESID 55 (S): HA 4.267 4.267 4.251 0.016 RESID 55 (S): CA 60.147 60.147 60.304 -0.157 RESID 55 (S): CB 63.137 63.137 63.199 -0.062 RESID 55 (S): H 8.244 8.244 8.534 -0.290 RESID 56 (E): N 119.222 119.222 117.647 1.575 RESID 56 (E): HA 4.380 4.380 4.391 -0.011 RESID 56 (E): CA 56.167 56.167 55.113 1.054 RESID 56 (E): CB 30.240 30.240 30.010 0.230 RESID 56 (E): H 8.294 8.294 7.464 0.830 RESID 57 (I): N 119.330 119.330 124.071 -4.741 RESID 57 (I): HA 4.111 4.111 3.914 0.197 RESID 57 (I): CA 61.263 61.263 61.499 -0.236 RESID 57 (I): CB 38.655 38.655 36.733 1.923 RESID 57 (I): H 7.521 7.521 7.441 0.080 RESID 58 (D): N 123.972 123.972 127.279 -3.307 RESID 58 (D): HA 4.823 4.823 4.532 0.291 RESID 58 (D): CA 54.359 54.359 54.508 -0.149 RESID 58 (D): CB 42.306 42.306 41.550 0.756 RESID 58 (D): H 8.595 8.595 8.502 0.093 RESID 59 (S): N 111.368 111.368 114.656 -3.288 RESID 59 (S): HA 4.776 4.776 4.631 0.145 RESID 59 (S): CA 57.195 57.195 56.322 0.873 RESID 59 (S): CB 65.948 65.948 64.725 1.223 RESID 59 (S): H 7.551 7.551 7.669 -0.118 RESID 60 (E): N 122.920 122.920 127.874 -4.954 RESID 60 (E): HA 4.079 4.079 3.923 0.156 RESID 60 (E): CA 59.547 59.547 59.758 -0.211 RESID 60 (E): CB 29.547 29.547 29.660 -0.113 RESID 60 (E): H 9.019 9.019 9.136 -0.117 RESID 61 (E): N 118.001 118.001 118.520 -0.519 RESID 61 (E): HA 4.022 4.022 3.996 0.026 RESID 61 (E): CA 59.950 59.950 59.253 0.697 RESID 61 (E): CB 29.410 29.410 29.376 0.034 RESID 61 (E): H 8.704 8.704 8.048 0.656 RESID 62 (E): N 118.849 118.849 119.340 -0.491 RESID 62 (E): HA 4.289 4.289 4.064 0.225 RESID 62 (E): CA 58.636 58.636 58.684 -0.047 RESID 62 (E): CB 30.075 30.075 29.105 0.970 RESID 62 (E): H 7.863 7.863 7.930 -0.067 RESID 63 (L): N 121.567 121.567 121.340 0.227 RESID 63 (L): HA 3.976 3.976 4.042 -0.066 RESID 63 (L): CA 59.050 59.050 57.643 1.407 RESID 63 (L): CB 41.601 41.601 41.878 -0.277 RESID 63 (L): H 7.886 7.886 7.339 0.547 RESID 64 (I): N 117.805 117.805 119.047 -1.242 RESID 64 (I): HA 3.701 3.701 3.515 0.186 RESID 64 (I): CA 64.525 64.525 65.770 -1.245 RESID 64 (I): CB 37.725 37.725 37.464 0.261 RESID 64 (I): H 8.076 8.076 8.511 -0.435 RESID 65 (N): N 117.976 117.976 118.941 -0.965 RESID 65 (N): HA 4.514 4.514 4.322 0.192 RESID 65 (N): CA 56.576 56.576 56.655 -0.079 RESID 65 (N): CB 38.598 38.598 38.431 0.167 RESID 65 (N): H 7.883 7.883 8.263 -0.380 RESID 66 (K): N 118.172 118.172 119.240 -1.068 RESID 66 (K): HA 4.105 4.105 3.932 0.173 RESID 66 (K): CA 58.605 58.605 59.047 -0.442 RESID 66 (K): CB 32.026 32.026 31.878 0.148 RESID 66 (K): H 8.592 8.592 8.157 0.435 RESID 67 (K): N 120.585 120.585 119.517 1.068 RESID 67 (K): HA 3.931 3.931 3.997 -0.066 RESID 67 (K): CA 60.358 60.358 59.737 0.621 RESID 67 (K): CB 32.837 32.837 32.389 0.448 RESID 67 (K): H 8.651 8.651 7.705 0.946 RESID 68 (R): N 116.611 116.611 119.836 -3.225 RESID 68 (R): HA 4.178 4.178 4.070 0.108 RESID 68 (R): CA 59.334 59.334 59.173 0.161 RESID 68 (R): H 8.059 8.059 8.145 -0.086 RESID 69 (I): N 118.775 118.775 118.973 -0.198 RESID 69 (I): HA 3.744 3.744 3.925 -0.181 RESID 69 (I): CA 65.258 65.258 62.379 2.879 RESID 69 (I): CB 37.850 37.850 37.512 0.338 RESID 69 (I): H 7.921 7.921 7.658 0.263 RESID 70 (I): N 118.478 118.478 121.530 -3.052 RESID 70 (I): HA 3.901 3.901 3.701 0.200 RESID 70 (I): CA 62.723 62.723 64.391 -1.668 RESID 70 (I): CB 37.267 37.267 38.038 -0.771 RESID 70 (I): H 8.341 8.341 8.441 -0.100 RESID 71 (E): N 120.865 120.865 119.465 1.400 RESID 71 (E): HA 3.875 3.875 4.043 -0.168 RESID 71 (E): CA 60.748 60.748 59.776 0.972 RESID 71 (E): CB 29.448 29.448 29.273 0.175 RESID 71 (E): H 8.360 8.360 8.307 0.053 RESID 72 (K): N 121.132 121.132 120.268 0.864 RESID 72 (K): HA 4.256 4.256 4.149 0.107 RESID 72 (K): CA 59.631 59.631 59.849 -0.218 RESID 72 (K): CB 32.296 32.296 32.368 -0.072 RESID 72 (K): H 8.057 8.057 7.515 0.542 RESID 73 (V): N 121.358 121.358 117.262 4.096 RESID 73 (V): HA 3.735 3.735 3.938 -0.203 RESID 73 (V): CA 67.502 67.502 65.913 1.589 RESID 73 (V): H 8.594 8.594 8.145 0.449 RESID 74 (I): HA 3.493 3.493 3.733 -0.240 RESID 74 (I): CA 66.150 66.150 65.519 0.631 RESID 75 (H): N 121.155 121.155 119.851 1.304 RESID 75 (H): HA 4.434 4.434 4.556 -0.122 RESID 75 (H): CA 61.126 61.126 59.214 1.912 RESID 75 (H): CB 30.587 30.587 30.198 0.389 RESID 75 (H): H 8.372 8.372 8.360 0.012 RESID 76 (R): N 120.709 120.709 119.657 1.052 RESID 76 (R): HA 4.141 4.141 4.417 -0.276 RESID 76 (R): CA 60.100 60.100 59.650 0.450 RESID 76 (R): CB 30.298 30.298 30.363 -0.065 RESID 76 (R): H 8.426 8.426 8.292 0.134 RESID 77 (L): N 120.335 120.335 120.427 -0.092 RESID 77 (L): HA 4.288 4.288 4.077 0.211 RESID 77 (L): CA 57.960 57.960 58.440 -0.480 RESID 77 (L): CB 43.583 43.583 41.729 1.854 RESID 77 (L): H 9.153 9.153 8.728 0.425 RESID 78 (T): N 112.289 112.289 109.571 2.718 RESID 78 (T): HA 4.476 4.476 4.164 0.312 RESID 78 (T): CA 64.323 64.323 65.264 -0.941 RESID 78 (T): CB 69.796 69.796 68.907 0.889 RESID 78 (T): H 7.887 7.887 7.870 0.017 RESID 79 (H): N 115.654 115.654 118.681 -3.027 RESID 79 (H): HA 4.399 4.399 4.586 -0.187 RESID 79 (H): CA 58.384 58.384 58.122 0.262 RESID 79 (H): CB 30.484 30.484 30.372 0.112 RESID 79 (H): H 8.363 8.363 7.417 0.946 RESID 80 (Y): HA 4.725 4.725 4.277 0.448 RESID 80 (Y): CA 59.155 59.155 60.726 -1.571 RESID 80 (Y): CB 39.218 39.218 38.432 0.786 RESID 81 (D): N 115.629 115.629 116.830 -1.201 RESID 81 (D): HA 4.686 4.686 4.605 0.081 RESID 81 (D): CA 55.846 55.846 56.576 -0.730 RESID 81 (D): CB 42.154 42.154 42.325 -0.171 RESID 81 (D): H 8.233 8.233 8.293 -0.060 RESID 82 (H): N 109.441 109.441 117.915 -8.474 RESID 82 (H): HA 4.507 4.507 4.244 0.264 RESID 82 (H): CA 56.966 56.966 57.046 -0.080 RESID 82 (H): CB 26.129 26.129 28.645 -2.516 RESID 82 (H): H 6.706 6.706 8.529 -1.823 RESID 83 (V): N 118.767 118.767 112.438 6.329 RESID 83 (V): HA 3.601 3.601 4.134 -0.533 RESID 83 (V): CA 64.878 64.878 61.871 3.007 RESID 83 (V): CB 33.854 33.854 31.506 2.348 RESID 83 (V): H 8.199 8.199 7.486 0.713 RESID 84 (L): N 114.413 114.413 118.625 -4.212 RESID 84 (L): HA 5.165 5.165 4.722 0.443 RESID 84 (L): CA 51.953 51.953 53.952 -1.999 RESID 84 (L): CB 43.851 43.851 43.196 0.655 RESID 84 (L): H 6.977 6.977 7.109 -0.132 RESID 85 (I): N 117.795 117.795 121.218 -3.423 RESID 85 (I): HA 4.272 4.272 4.274 -0.002 RESID 85 (I): CA 59.708 59.708 60.449 -0.741 RESID 85 (I): H 9.010 9.010 8.966 0.044 RESID 86 (E): N 121.674 121.674 125.270 -3.596 RESID 86 (E): HA 5.032 5.032 5.533 -0.501 RESID 86 (E): CA 54.850 54.850 54.995 -0.145 RESID 86 (E): CB 30.931 30.931 30.016 0.915 RESID 86 (E): H 8.236 8.236 8.503 -0.267 RESID 87 (L): N 124.890 124.890 120.398 4.492 RESID 87 (L): HA 4.701 4.701 4.642 0.059 RESID 87 (L): CA 54.367 54.367 55.364 -0.997 RESID 87 (L): CB 43.603 43.603 43.859 -0.256 RESID 87 (L): H 9.036 9.036 8.237 0.799 RESID 88 (T): N 113.845 113.845 112.042 1.803 RESID 88 (T): HA 4.556 4.556 4.556 -0.000 RESID 88 (T): CA 61.399 61.399 61.621 -0.223 RESID 88 (T): CB 70.355 70.355 70.003 0.352 RESID 88 (T): H 8.255 8.255 8.190 0.065 RESID 89 (Q): N 120.872 120.872 124.755 -3.883 RESID 89 (Q): HA 4.250 4.250 4.357 -0.107 RESID 89 (Q): CA 56.846 56.846 56.295 0.551 RESID 89 (Q): CB 29.566 29.566 26.306 3.260 RESID 89 (Q): H 8.626 8.626 8.963 -0.337 RESID 90 (A): N 122.823 122.823 122.415 0.408 RESID 90 (A): HA 4.242 4.242 4.589 -0.347 RESID 90 (A): CA 53.229 53.229 52.354 0.875 RESID 90 (A): CB 19.646 19.646 20.348 -0.702 RESID 90 (A): H 8.243 8.243 8.562 -0.319 RESID 91 (G): N 106.797 106.797 105.815 0.982 RESID 91 (G): CA 45.693 45.693 46.035 -0.342 RESID 91 (G): H 8.197 8.197 7.683 0.514 RESID 92 (L): N 120.790 120.790 117.712 3.078 RESID 92 (L): HA 4.336 4.336 4.583 -0.247 RESID 92 (L): CA 55.589 55.589 55.872 -0.283 RESID 92 (L): CB 42.484 42.484 41.882 0.602 RESID 92 (L): H 7.938 7.938 8.044 -0.106 RESID 93 (K): N 119.846 119.846 120.778 -0.932 RESID 93 (K): HA 4.332 4.332 4.309 0.023 RESID 93 (K): CA 56.653 56.653 56.560 0.093 RESID 93 (K): CB 32.891 32.891 32.780 0.111 RESID 93 (K): H 8.239 8.239 7.952 0.287 RESID 94 (G): N 109.005 109.005 108.617 0.388 RESID 94 (G): CA 45.580 45.580 44.545 1.035 RESID 94 (G): H 8.286 8.286 8.274 0.012 RESID 95 (S): HA 4.598 4.598 4.709 -0.111 RESID 95 (S): CA 58.289 58.289 57.645 0.644 RESID 95 (S): CB 64.031 64.031 64.666 -0.635 RESID 96 (T): N 114.649 114.649 113.510 1.139 RESID 96 (T): HA 4.439 4.439 4.203 0.236 RESID 96 (T): CA 61.975 61.975 63.782 -1.807 RESID 96 (T): CB 69.762 69.762 69.262 0.500 RESID 96 (T): H 8.249 8.249 8.280 -0.031 RESID 97 (E): N 122.313 122.313 121.873 0.440 RESID 97 (E): HA 4.332 4.332 4.536 -0.204 RESID 97 (E): CA 57.028 57.028 55.997 1.031 RESID 97 (E): CB 30.313 30.313 31.116 -0.803 RESID 97 (E): H 8.405 8.405 8.097 0.308 RESID 98 (G): N 109.638 109.638 111.129 -1.491 RESID 98 (G): CA 45.595 45.595 44.920 0.675 RESID 98 (G): H 8.444 8.444 8.478 -0.034 RESID 99 (S): N 114.657 114.657 118.553 -3.896 RESID 99 (S): HA 4.495 4.495 4.756 -0.261 RESID 99 (S): CA 58.572 58.572 57.674 0.898 RESID 99 (S): CB 63.997 63.997 63.901 0.096 RESID 99 (S): H 8.153 8.153 8.553 -0.400 RESID 100 (E): N 121.768 121.768 125.040 -3.272 RESID 100 (E): HA 4.364 4.364 4.743 -0.379 RESID 100 (E): CA 57.011 57.011 55.168 1.843 RESID 100 (E): CB 30.183 30.183 31.655 -1.472 RESID 100 (E): H 8.560 8.560 8.758 -0.198 RESID 101 (S): N 115.160 115.160 116.071 -0.911 RESID 101 (S): HA 4.483 4.483 4.673 -0.190 RESID 101 (S): CA 58.472 58.472 58.184 0.287 RESID 101 (S): CB 63.958 63.958 63.672 0.286 RESID 101 (S): H 8.191 8.191 8.554 -0.363 RESID 102 (Y): N 121.885 121.885 120.266 1.619 RESID 102 (Y): HA 4.582 4.582 4.717 -0.135 RESID 102 (Y): CA 58.226 58.226 58.609 -0.383 RESID 102 (Y): CB 38.891 38.891 38.107 0.784 RESID 102 (Y): H 8.167 8.167 7.918 0.249 RESID 103 (E): N 121.193 121.193 119.888 1.305 RESID 103 (E): HA 4.212 4.212 4.172 0.040 RESID 103 (E): CA 56.638 56.638 57.229 -0.591 RESID 103 (E): CB 30.566 30.566 29.557 1.009 RESID 103 (E): H 8.208 8.208 7.724 0.484 RESID 104 (E): N 120.746 120.746 120.209 0.537 RESID 104 (E): HA 4.167 4.167 4.434 -0.267 RESID 104 (E): CA 57.330 57.330 55.725 1.605 RESID 104 (E): CB 30.352 30.352 30.468 -0.116 RESID 104 (E): H 8.203 8.203 7.836 0.367 RESID 105 (D): N 119.294 119.294 120.433 -1.139 RESID 105 (D): HA 5.111 5.111 4.667 0.444 RESID 105 (D): CA 51.730 51.730 53.705 -1.975 RESID 105 (D): CB 40.419 40.419 40.677 -0.258 RESID 105 (D): H 8.194 8.194 8.369 -0.175 RESID 106 (P): HA 4.464 4.464 4.322 0.142 RESID 106 (P): CA 62.868 62.868 62.856 0.012 RESID 106 (P): CB 32.475 32.475 32.697 -0.222 RESID 107 (Y): N 116.105 116.105 116.515 -0.410 RESID 107 (Y): HA 4.454 4.454 4.411 0.043 RESID 107 (Y): CA 59.045 59.045 58.999 0.046 RESID 107 (Y): CB 39.683 39.683 39.711 -0.028 RESID 107 (Y): H 8.214 8.214 8.456 -0.242 RESID 108 (L): N 121.358 121.358 122.952 -1.594 RESID 108 (L): HA 5.462 5.462 5.009 0.453 RESID 108 (L): CA 53.489 53.489 53.728 -0.239 RESID 108 (L): CB 45.876 45.876 41.609 4.267 RESID 108 (L): H 8.594 8.594 8.205 0.389 RESID 109 (V): N 109.428 109.428 124.004 -14.576 RESID 109 (V): HA 4.733 4.733 4.577 0.156 RESID 109 (V): CA 58.605 58.605 59.686 -1.081 RESID 109 (V): CB 36.111 36.111 35.317 0.794 RESID 109 (V): H 8.209 8.209 9.099 -0.890 RESID 110 (V): N 120.456 120.456 124.808 -4.352 RESID 110 (V): HA 4.152 4.152 4.230 -0.078 RESID 110 (V): CA 62.909 62.909 60.052 2.857 RESID 110 (V): CB 32.103 32.103 34.649 -2.546 RESID 110 (V): H 8.769 8.769 8.388 0.381 RESID 111 (N): N 125.763 125.763 126.185 -0.422 RESID 111 (N): HA 4.145 4.145 5.139 -0.994 RESID 111 (N): CA 51.289 51.289 50.888 0.401 RESID 111 (N): CB 39.264 39.264 38.466 0.798 RESID 111 (N): H 8.891 8.891 8.636 0.255 RESID 112 (P): HA 4.461 4.461 4.436 0.025 RESID 112 (P): CA 64.380 64.380 64.079 0.301 RESID 112 (P): CB 32.349 32.349 31.631 0.718 RESID 113 (N): N 113.817 113.817 114.554 -0.737 RESID 113 (N): HA 4.703 4.703 4.700 0.003 RESID 113 (N): CA 53.549 53.549 53.285 0.265 RESID 113 (N): CB 38.945 38.945 38.532 0.413 RESID 113 (N): H 8.099 8.099 7.962 0.137 RESID 114 (Y): N 120.291 120.291 122.871 -2.580 RESID 114 (Y): HA 4.442 4.442 4.342 0.100 RESID 114 (Y): CA 59.070 59.070 58.738 0.332 RESID 114 (Y): CB 39.129 39.129 38.368 0.761 RESID 114 (Y): H 7.816 7.816 7.644 0.172 RESID 115 (L): N 124.140 124.140 125.197 -1.057 RESID 115 (L): HA 4.214 4.214 4.641 -0.427 RESID 115 (L): CA 54.756 54.756 53.127 1.629 RESID 115 (L): CB 42.517 42.517 42.137 0.380 RESID 115 (L): H 7.699 7.699 8.102 -0.403 RESID 116 (L): N 121.830 121.830 119.110 2.720 RESID 116 (L): HA 4.307 4.307 4.150 0.157 RESID 116 (L): CA 55.142 55.142 56.607 -1.465 RESID 116 (L): CB 42.574 42.574 42.168 0.406 RESID 116 (L): H 7.831 7.831 8.073 -0.242 RESID 117 (E): N 121.586 121.586 116.590 4.996 RESID 117 (E): HA 4.342 4.342 4.310 0.032 RESID 117 (E): CA 56.310 56.310 56.616 -0.306 RESID 117 (E): CB 30.930 30.930 30.253 0.677 RESID 117 (E): H 8.182 8.182 7.831 0.351 N HA C CA CB H RESID 7 (K): 0.989 -0.056 ----- 0.612 -0.141 0.419 RESID 8 (A): -1.409 -0.080 ----- 0.437 ----- -0.176 RESID 9 (S): -0.993 -0.266 ----- 0.218 -0.429 -0.007 RESID 10 (L): -0.735 0.179 ----- 0.465 -0.036 -0.337 RESID 11 (R): ----- ----- ----- ----- 0.242 ----- RESID 12 (L): -0.119 0.165 ----- -0.726 2.859 -0.661 RESID 13 (G): 1.442 ----- ----- -0.498 ----- -0.188 RESID 15 (S): ----- 0.045 ----- -0.546 -0.370 ----- RESID 16 (E): 2.117 0.254 ----- 0.362 0.910 -0.707 RESID 17 (Y): -0.718 0.025 ----- -0.020 0.529 0.140 RESID 18 (S): 0.628 ----- ----- ----- ----- -0.037 RESID 19 (R): -0.350 -0.126 ----- 1.691 0.580 0.338 RESID 20 (I): -2.625 0.184 ----- 1.356 -5.500 -0.028 RESID 21 (S): -2.061 ----- ----- ----- ----- -0.444 RESID 22 (N): -3.832 -0.148 ----- 1.367 0.589 0.361 RESID 23 (L): -3.823 0.135 ----- 0.295 1.660 -0.406 RESID 24 (I): -2.495 -0.056 ----- 0.823 1.017 0.160 RESID 25 (V): -0.832 -0.383 ----- 1.353 -0.209 0.370 RESID 26 (L): -2.505 0.132 ----- -0.530 0.172 -0.433 RESID 27 (H): -1.767 -0.064 ----- -0.659 -2.171 -0.251 RESID 28 (L): -2.068 -0.255 ----- 0.214 0.311 0.201 RESID 29 (R): -0.710 0.096 ----- 0.052 0.111 -0.132 RESID 30 (K): 0.733 -0.050 ----- 1.179 0.138 -0.291 RESID 31 (V): -2.243 0.075 ----- -0.797 0.060 0.114 RESID 32 (E): 0.053 -0.122 ----- 0.197 1.277 -0.750 RESID 33 (E): -3.305 0.054 ----- -0.849 0.758 -0.121 RESID 34 (E): -1.354 0.040 ----- -0.737 -0.170 0.136 RESID 35 (E): 0.050 0.036 ----- -0.158 -0.490 0.052 RESID 36 (D): 0.735 0.277 ----- -2.045 1.107 -0.266 RESID 37 (E): -1.134 -0.065 ----- 0.711 0.042 -0.126 RESID 38 (S): -0.797 0.163 ----- 1.409 1.640 -0.315 RESID 39 (A): -1.771 0.381 ----- -1.464 1.519 -0.757 RESID 41 (K): ----- -0.561 ----- 1.428 ----- ----- RESID 42 (R): 0.804 0.404 ----- 0.580 ----- -0.378 RESID 43 (S): 0.292 -0.216 ----- -0.123 ----- 1.682 RESID 44 (E): -0.559 0.081 ----- -0.319 0.875 -0.442 RESID 45 (L): 3.752 0.342 ----- -0.305 0.257 0.849 RESID 46 (V): 0.610 0.085 ----- 1.786 ----- 0.854 RESID 47 (N): -4.266 0.066 ----- 0.167 0.165 -0.055 RESID 48 (W): 1.209 -0.260 ----- 2.705 -0.668 0.670 RESID 49 (Y): -2.466 1.263 ----- 0.605 1.109 1.538 RESID 50 (L): -3.617 0.113 ----- -0.250 ----- -0.180 RESID 51 (K): -3.110 0.041 ----- -0.416 0.388 -0.495 RESID 52 (E): 4.874 -0.424 ----- 0.214 -1.483 -0.244 RESID 53 (I): -2.603 -0.164 ----- -1.409 -0.885 -0.249 RESID 54 (E): -0.629 -0.034 ----- -0.425 0.064 -1.677 RESID 55 (S): -2.805 0.016 ----- -0.157 -0.062 -0.290 RESID 56 (E): 1.575 -0.011 ----- 1.054 0.230 0.830 RESID 57 (I): -4.741 0.197 ----- -0.236 1.923 0.080 RESID 58 (D): -3.307 0.291 ----- -0.149 0.756 0.093 RESID 59 (S): -3.288 0.145 ----- 0.873 1.223 -0.118 RESID 60 (E): -4.954 0.156 ----- -0.211 -0.113 -0.117 RESID 61 (E): -0.519 0.026 ----- 0.697 0.034 0.656 RESID 62 (E): -0.491 0.225 ----- -0.047 0.970 -0.067 RESID 63 (L): 0.227 -0.066 ----- 1.407 -0.277 0.547 RESID 64 (I): -1.242 0.186 ----- -1.245 0.261 -0.435 RESID 65 (N): -0.965 0.192 ----- -0.079 0.167 -0.380 RESID 66 (K): -1.068 0.173 ----- -0.442 0.148 0.435 RESID 67 (K): 1.068 -0.066 ----- 0.621 0.448 0.946 RESID 68 (R): -3.225 0.108 ----- 0.161 ----- -0.086 RESID 69 (I): -0.198 -0.181 ----- 2.879 0.338 0.263 RESID 70 (I): -3.052 0.200 ----- -1.668 -0.771 -0.100 RESID 71 (E): 1.400 -0.168 ----- 0.972 0.175 0.053 RESID 72 (K): 0.864 0.107 ----- -0.218 -0.072 0.542 RESID 73 (V): 4.096 -0.203 ----- 1.589 ----- 0.449 RESID 74 (I): ----- -0.240 ----- 0.631 ----- ----- RESID 75 (H): 1.304 -0.122 ----- 1.912 0.389 0.012 RESID 76 (R): 1.052 -0.276 ----- 0.450 -0.065 0.134 RESID 77 (L): -0.092 0.211 ----- -0.480 1.854 0.425 RESID 78 (T): 2.718 0.312 ----- -0.941 0.889 0.017 RESID 79 (H): -3.027 -0.187 ----- 0.262 0.112 0.946 RESID 80 (Y): ----- 0.448 ----- -1.571 0.786 ----- RESID 81 (D): -1.201 0.081 ----- -0.730 -0.171 -0.060 RESID 82 (H): -8.474 0.264 ----- -0.080 -2.516 -1.823 RESID 83 (V): 6.329 -0.533 ----- 3.007 2.348 0.713 RESID 84 (L): -4.212 0.443 ----- -1.999 0.655 -0.132 RESID 85 (I): -3.423 -0.002 ----- -0.741 ----- 0.044 RESID 86 (E): -3.596 -0.501 ----- -0.145 0.915 -0.267 RESID 87 (L): 4.492 0.059 ----- -0.997 -0.256 0.799 RESID 88 (T): 1.803 -0.000 ----- -0.223 0.352 0.065 RESID 89 (Q): -3.883 -0.107 ----- 0.551 3.260 -0.337 RESID 90 (A): 0.408 -0.347 ----- 0.875 -0.702 -0.319 RESID 91 (G): 0.982 ----- ----- -0.342 ----- 0.514 RESID 92 (L): 3.078 -0.247 ----- -0.283 0.602 -0.106 RESID 93 (K): -0.932 0.023 ----- 0.093 0.111 0.287 RESID 94 (G): 0.388 ----- ----- 1.035 ----- 0.012 RESID 95 (S): ----- -0.111 ----- 0.644 -0.635 ----- RESID 96 (T): 1.139 0.236 ----- -1.807 0.500 -0.031 RESID 97 (E): 0.440 -0.204 ----- 1.031 -0.803 0.308 RESID 98 (G): -1.491 ----- ----- 0.675 ----- -0.034 RESID 99 (S): -3.896 -0.261 ----- 0.898 0.096 -0.400 RESID 100 (E): -3.272 -0.379 ----- 1.843 -1.472 -0.198 RESID 101 (S): -0.911 -0.190 ----- 0.287 0.286 -0.363 RESID 102 (Y): 1.619 -0.135 ----- -0.383 0.784 0.249 RESID 103 (E): 1.305 0.040 ----- -0.591 1.009 0.484 RESID 104 (E): 0.537 -0.267 ----- 1.605 -0.116 0.367 RESID 105 (D): -1.139 0.444 ----- -1.975 -0.258 -0.175 RESID 106 (P): ----- 0.142 ----- 0.012 -0.222 ----- RESID 107 (Y): -0.410 0.043 ----- 0.046 -0.028 -0.242 RESID 108 (L): -1.594 0.453 ----- -0.239 4.267 0.389 RESID 109 (V): -14.576 0.156 ----- -1.081 0.794 -0.890 RESID 110 (V): -4.352 -0.078 ----- 2.857 -2.546 0.381 RESID 111 (N): -0.422 -0.994 ----- 0.401 0.798 0.255 RESID 112 (P): ----- 0.025 ----- 0.301 0.718 ----- RESID 113 (N): -0.737 0.003 ----- 0.265 0.413 0.137 RESID 114 (Y): -2.580 0.100 ----- 0.332 0.761 0.172 RESID 115 (L): -1.057 -0.427 ----- 1.629 0.380 -0.403 RESID 116 (L): 2.720 0.157 ----- -1.465 0.406 -0.242 RESID 117 (E): 4.996 0.032 ----- -0.306 0.677 0.351 DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 101 Average Difference: 0.863 +/- 2.788 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 111 Average Difference: -0.012 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 107 Average Difference: -0.173 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 94 Average Difference: -0.273 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 101 Average Difference: -0.021 +/- 0.517 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.651 -0.204 RESID 6 (P): CA 63.227 63.227 62.702 0.526 RESID 6 (P): CB 32.087 32.087 32.309 -0.222 RESID 7 (K): N 120.550 120.550 120.057 0.493 RESID 7 (K): HA 4.270 4.270 4.061 0.209 RESID 7 (K): CA 56.677 56.677 56.559 0.118 RESID 7 (K): CB 33.058 33.058 32.154 0.904 RESID 7 (K): H 8.324 8.324 8.376 -0.052 RESID 8 (A): N 123.879 123.879 122.850 1.029 RESID 8 (A): HA 4.330 4.330 4.649 -0.319 RESID 8 (A): CA 52.823 52.823 51.514 1.310 RESID 8 (A): H 8.237 8.237 8.289 -0.052 RESID 9 (S): N 113.817 113.817 115.983 -2.166 RESID 9 (S): HA 4.419 4.419 4.552 -0.133 RESID 9 (S): CA 58.492 58.492 57.720 0.772 RESID 9 (S): CB 63.935 63.935 64.068 -0.133 RESID 9 (S): H 8.099 8.099 8.424 -0.325 RESID 10 (L): N 123.133 123.133 123.132 0.001 RESID 10 (L): HA 4.399 4.399 4.537 -0.138 RESID 10 (L): CA 55.195 55.195 54.944 0.251 RESID 10 (L): CB 42.714 42.714 41.553 1.161 RESID 10 (L): H 8.114 8.114 8.410 -0.296 RESID 11 (R): CB 30.731 30.731 31.553 -0.822 RESID 12 (L): N 122.998 122.998 120.561 2.437 RESID 12 (L): HA 4.306 4.306 4.154 0.152 RESID 12 (L): CA 54.873 54.873 56.315 -1.442 RESID 12 (L): CB 43.704 43.704 42.384 1.320 RESID 12 (L): H 8.141 8.141 8.324 -0.183 RESID 13 (G): N 111.089 111.089 104.925 6.164 RESID 13 (G): CA 44.968 44.968 44.785 0.183 RESID 13 (G): H 8.627 8.627 7.942 0.685 RESID 15 (S): HA 4.240 4.240 4.203 0.037 RESID 15 (S): CA 61.428 61.428 61.920 -0.492 RESID 15 (S): CB 62.737 62.737 63.298 -0.561 RESID 16 (E): N 122.404 122.404 121.583 0.821 RESID 16 (E): HA 4.340 4.340 4.131 0.209 RESID 16 (E): CA 58.981 58.981 59.611 -0.630 RESID 16 (E): CB 30.172 30.172 28.466 1.706 RESID 16 (E): H 8.115 8.115 8.811 -0.696 RESID 17 (Y): N 118.570 118.570 119.373 -0.803 RESID 17 (Y): HA 4.293 4.293 4.285 0.008 RESID 17 (Y): CA 61.614 61.614 61.302 0.312 RESID 17 (Y): CB 38.526 38.526 38.162 0.364 RESID 17 (Y): H 8.377 8.377 8.255 0.122 RESID 18 (S): N 115.078 115.078 114.875 0.203 RESID 18 (S): H 8.494 8.494 8.766 -0.272 RESID 19 (R): N 121.567 121.567 121.133 0.434 RESID 19 (R): HA 4.112 4.112 4.057 0.055 RESID 19 (R): CA 59.757 59.757 59.610 0.147 RESID 19 (R): CB 30.477 30.477 30.278 0.199 RESID 19 (R): H 7.886 7.886 7.581 0.305 RESID 20 (I): N 118.478 118.478 120.183 -1.705 RESID 20 (I): HA 3.723 3.723 3.414 0.309 RESID 20 (I): CA 65.645 65.645 64.163 1.482 RESID 20 (I): CB 32.114 32.114 37.596 -5.482 RESID 20 (I): H 8.341 8.341 8.066 0.275 RESID 21 (S): N 113.845 113.845 115.138 -1.293 RESID 21 (S): H 8.255 8.255 8.559 -0.304 RESID 22 (N): N 117.652 117.652 120.601 -2.949 RESID 22 (N): HA 4.434 4.434 4.485 -0.051 RESID 22 (N): CA 56.923 56.923 55.931 0.992 RESID 22 (N): CB 38.935 38.935 38.344 0.591 RESID 22 (N): H 7.857 7.857 8.069 -0.212 RESID 23 (L): N 118.126 118.126 120.928 -2.802 RESID 23 (L): HA 4.288 4.288 4.196 0.092 RESID 23 (L): CA 58.577 58.577 58.164 0.413 RESID 23 (L): CB 42.525 42.525 41.714 0.811 RESID 23 (L): H 7.610 7.610 7.527 0.083 RESID 24 (I): N 117.736 117.736 119.565 -1.829 RESID 24 (I): HA 3.773 3.773 3.808 -0.035 RESID 24 (I): CA 65.455 65.455 64.326 1.129 RESID 24 (I): CB 37.900 37.900 37.096 0.804 RESID 24 (I): H 8.258 8.258 7.471 0.787 RESID 25 (V): N 119.556 119.556 118.339 1.217 RESID 25 (V): HA 3.402 3.402 3.683 -0.281 RESID 25 (V): CA 67.537 67.537 66.509 1.028 RESID 25 (V): CB 31.726 31.726 31.506 0.220 RESID 25 (V): H 8.409 8.409 8.051 0.358 RESID 26 (L): N 117.511 117.511 121.137 -3.626 RESID 26 (L): HA 4.032 4.032 3.952 0.080 RESID 26 (L): CA 58.304 58.304 58.465 -0.161 RESID 26 (L): CB 41.644 41.644 41.946 -0.302 RESID 26 (L): H 8.220 8.220 8.488 -0.268 RESID 27 (H): N 117.057 117.057 118.416 -1.359 RESID 27 (H): HA 4.199 4.199 4.322 -0.123 RESID 27 (H): CA 59.308 59.308 60.097 -0.789 RESID 27 (H): CB 28.652 28.652 30.435 -1.783 RESID 27 (H): H 7.864 7.864 8.175 -0.311 RESID 28 (L): N 117.549 117.549 120.304 -2.755 RESID 28 (L): HA 3.771 3.771 4.153 -0.382 RESID 28 (L): CA 57.922 57.922 58.124 -0.202 RESID 28 (L): CB 41.733 41.733 41.382 0.351 RESID 28 (L): H 8.354 8.354 8.746 -0.392 RESID 29 (R): N 118.201 118.201 117.721 0.480 RESID 29 (R): HA 4.055 4.055 4.232 -0.177 RESID 29 (R): CA 59.387 59.387 58.935 0.452 RESID 29 (R): CB 29.812 29.812 29.547 0.265 RESID 29 (R): H 8.385 8.385 8.274 0.111 RESID 30 (K): N 120.113 120.113 120.579 -0.466 RESID 30 (K): HA 4.075 4.075 4.130 -0.055 RESID 30 (K): CA 59.187 59.187 58.166 1.021 RESID 30 (K): CB 31.976 31.976 31.808 0.168 RESID 30 (K): H 7.555 7.555 7.566 -0.011 RESID 31 (V): N 117.349 117.349 119.955 -2.606 RESID 31 (V): HA 3.606 3.606 3.502 0.104 RESID 31 (V): CA 65.902 65.902 67.187 -1.285 RESID 31 (V): CB 31.775 31.775 31.791 -0.016 RESID 31 (V): H 7.879 7.879 8.141 -0.262 RESID 32 (E): N 118.505 118.505 118.067 0.438 RESID 32 (E): HA 4.010 4.010 4.182 -0.172 RESID 32 (E): CA 59.206 59.206 58.779 0.427 RESID 32 (E): CB 29.933 29.933 28.959 0.974 RESID 32 (E): H 7.877 7.877 8.524 -0.647 RESID 33 (E): N 116.178 116.178 120.284 -4.106 RESID 33 (E): HA 4.188 4.188 4.167 0.021 RESID 33 (E): CA 58.100 58.100 58.727 -0.627 RESID 33 (E): CB 30.425 30.425 29.640 0.785 RESID 33 (E): H 7.659 7.659 7.711 -0.052 RESID 34 (E): N 116.782 116.782 118.063 -1.281 RESID 34 (E): HA 4.349 4.349 4.243 0.106 RESID 34 (E): CA 57.185 57.185 58.606 -1.421 RESID 34 (E): CB 30.522 30.522 30.730 -0.208 RESID 34 (E): H 7.901 7.901 7.993 -0.092 RESID 35 (E): N 117.786 117.786 116.895 0.891 RESID 35 (E): HA 4.354 4.354 4.418 -0.064 RESID 35 (E): CA 56.673 56.673 56.760 -0.086 RESID 35 (E): CB 30.065 30.065 31.771 -1.706 RESID 35 (E): H 8.187 8.187 8.290 -0.103 RESID 36 (D): N 118.476 118.476 116.149 2.327 RESID 36 (D): HA 4.608 4.608 4.710 -0.102 RESID 36 (D): CA 55.003 55.003 55.595 -0.592 RESID 36 (D): CB 40.870 40.870 40.780 0.090 RESID 36 (D): H 8.263 8.263 8.321 -0.058 RESID 37 (E): N 118.708 118.708 119.020 -0.312 RESID 37 (E): HA 4.300 4.300 4.471 -0.171 RESID 37 (E): CA 56.778 56.778 57.513 -0.735 RESID 37 (E): CB 30.122 30.122 30.736 -0.614 RESID 37 (E): H 8.053 8.053 8.432 -0.379 RESID 38 (S): N 114.657 114.657 112.649 2.008 RESID 38 (S): HA 4.325 4.325 4.093 0.232 RESID 38 (S): CA 59.287 59.287 60.120 -0.833 RESID 38 (S): CB 64.076 64.076 62.971 1.105 RESID 38 (S): H 8.153 8.153 8.431 -0.278 RESID 39 (A): N 121.405 121.405 125.066 -3.661 RESID 39 (A): HA 4.501 4.501 4.206 0.295 RESID 39 (A): CA 52.096 52.096 53.115 -1.019 RESID 39 (A): CB 21.333 21.333 18.462 2.871 RESID 39 (A): H 7.611 7.611 8.194 -0.584 RESID 41 (K): HA 4.122 4.122 4.409 -0.287 RESID 41 (K): CA 56.389 56.389 55.928 0.461 RESID 42 (R): N 123.585 123.585 126.958 -3.373 RESID 42 (R): HA 4.370 4.370 4.033 0.337 RESID 42 (R): CA 61.196 61.196 59.414 1.782 RESID 42 (R): H 8.605 8.605 8.992 -0.387 RESID 43 (S): N 113.513 113.513 114.840 -1.327 RESID 43 (S): HA 4.003 4.003 4.201 -0.198 RESID 43 (S): CA 61.082 61.082 61.728 -0.646 RESID 43 (S): H 10.216 10.216 8.466 1.750 RESID 44 (E): N 122.552 122.552 122.613 -0.061 RESID 44 (E): HA 4.336 4.336 4.135 0.201 RESID 44 (E): CA 58.421 58.421 59.332 -0.911 RESID 44 (E): CB 30.159 30.159 29.462 0.697 RESID 44 (E): H 6.961 6.961 7.527 -0.566 RESID 45 (L): N 123.875 123.875 120.238 3.637 RESID 45 (L): HA 4.443 4.443 3.953 0.490 RESID 45 (L): CA 58.251 58.251 57.913 0.338 RESID 45 (L): CB 42.229 42.229 41.829 0.400 RESID 45 (L): H 8.456 8.456 7.677 0.779 RESID 46 (V): N 118.478 118.478 118.073 0.405 RESID 46 (V): HA 3.585 3.585 3.457 0.128 RESID 46 (V): CA 67.395 67.395 65.853 1.542 RESID 46 (V): H 8.341 8.341 7.773 0.568 RESID 47 (N): N 115.335 115.335 119.330 -3.995 RESID 47 (N): HA 4.463 4.463 4.431 0.032 RESID 47 (N): CA 56.459 56.459 56.249 0.210 RESID 47 (N): CB 38.343 38.343 38.590 -0.247 RESID 47 (N): H 7.974 7.974 8.232 -0.258 RESID 48 (W): N 120.826 120.826 120.023 0.803 RESID 48 (W): HA 4.125 4.125 4.357 -0.232 RESID 48 (W): CA 62.008 62.008 59.301 2.707 RESID 48 (W): CB 27.510 27.510 28.258 -0.748 RESID 48 (W): H 8.547 8.547 8.480 0.067 RESID 49 (Y): N 120.317 120.317 122.883 -2.566 RESID 49 (Y): HA 4.595 4.595 3.539 1.056 RESID 49 (Y): CA 61.762 61.762 61.556 0.206 RESID 49 (Y): CB 38.794 38.794 37.873 0.921 RESID 49 (Y): H 8.230 8.230 7.088 1.142 RESID 50 (L): N 115.041 115.041 118.527 -3.486 RESID 50 (L): HA 3.719 3.719 3.637 0.082 RESID 50 (L): CA 57.315 57.315 57.648 -0.333 RESID 50 (L): H 8.093 8.093 8.307 -0.214 RESID 51 (K): N 115.061 115.061 118.858 -3.797 RESID 51 (K): HA 4.047 4.047 4.506 -0.459 RESID 51 (K): CA 58.137 58.137 58.718 -0.581 RESID 51 (K): CB 32.007 32.007 31.819 0.188 RESID 51 (K): H 7.506 7.506 8.154 -0.648 RESID 52 (E): N 120.591 120.591 116.961 3.630 RESID 52 (E): HA 3.848 3.848 4.287 -0.439 RESID 52 (E): CA 58.143 58.143 58.113 0.030 RESID 52 (E): CB 29.008 29.008 30.383 -1.375 RESID 52 (E): H 7.728 7.728 7.652 0.076 RESID 53 (I): N 110.048 110.048 114.598 -4.550 RESID 53 (I): HA 4.275 4.275 4.102 0.173 RESID 53 (I): CA 60.409 60.409 63.139 -2.731 RESID 53 (I): CB 37.080 37.080 37.968 -0.888 RESID 53 (I): H 7.076 7.076 7.333 -0.257 RESID 54 (E): N 122.242 122.242 120.762 1.480 RESID 54 (E): HA 4.013 4.013 3.930 0.083 RESID 54 (E): CA 58.957 58.957 58.951 0.006 RESID 54 (E): CB 29.393 29.393 29.174 0.220 RESID 54 (E): H 7.064 7.064 8.464 -1.400 RESID 55 (S): N 111.806 111.806 114.368 -2.562 RESID 55 (S): HA 4.267 4.267 4.291 -0.024 RESID 55 (S): CA 60.147 60.147 60.034 0.113 RESID 55 (S): CB 63.137 63.137 63.433 -0.296 RESID 55 (S): H 8.244 8.244 8.008 0.236 RESID 56 (E): N 119.222 119.222 119.852 -0.630 RESID 56 (E): HA 4.380 4.380 4.362 0.018 RESID 56 (E): CA 56.167 56.167 56.739 -0.572 RESID 56 (E): CB 30.240 30.240 30.361 -0.121 RESID 56 (E): H 8.294 8.294 7.887 0.407 RESID 57 (I): N 119.330 119.330 122.115 -2.785 RESID 57 (I): HA 4.111 4.111 3.946 0.165 RESID 57 (I): CA 61.263 61.263 60.720 0.543 RESID 57 (I): CB 38.655 38.655 35.902 2.753 RESID 57 (I): H 7.521 7.521 7.752 -0.231 RESID 58 (D): N 123.972 123.972 126.119 -2.147 RESID 58 (D): HA 4.823 4.823 4.645 0.178 RESID 58 (D): CA 54.359 54.359 54.046 0.313 RESID 58 (D): CB 42.306 42.306 42.434 -0.128 RESID 58 (D): H 8.595 8.595 8.423 0.172 RESID 59 (S): N 111.368 111.368 114.907 -3.539 RESID 59 (S): HA 4.776 4.776 4.722 0.054 RESID 59 (S): CA 57.195 57.195 57.155 0.040 RESID 59 (S): CB 65.948 65.948 65.507 0.441 RESID 59 (S): H 7.551 7.551 7.792 -0.241 RESID 60 (E): N 122.920 122.920 125.857 -2.937 RESID 60 (E): HA 4.079 4.079 3.900 0.179 RESID 60 (E): CA 59.547 59.547 60.299 -0.752 RESID 60 (E): CB 29.547 29.547 29.695 -0.148 RESID 60 (E): H 9.019 9.019 9.116 -0.097 RESID 61 (E): N 118.001 118.001 118.261 -0.260 RESID 61 (E): HA 4.022 4.022 3.972 0.050 RESID 61 (E): CA 59.950 59.950 59.945 0.005 RESID 61 (E): CB 29.410 29.410 28.734 0.676 RESID 61 (E): H 8.704 8.704 8.883 -0.179 RESID 62 (E): N 118.849 118.849 119.003 -0.154 RESID 62 (E): HA 4.289 4.289 4.035 0.254 RESID 62 (E): CA 58.636 58.636 58.856 -0.220 RESID 62 (E): CB 30.075 30.075 29.114 0.961 RESID 62 (E): H 7.863 7.863 7.666 0.197 RESID 63 (L): N 121.567 121.567 121.192 0.375 RESID 63 (L): HA 3.976 3.976 4.053 -0.077 RESID 63 (L): CA 59.050 59.050 57.556 1.494 RESID 63 (L): CB 41.601 41.601 41.777 -0.176 RESID 63 (L): H 7.886 7.886 7.422 0.464 RESID 64 (I): N 117.805 117.805 119.416 -1.611 RESID 64 (I): HA 3.701 3.701 3.466 0.235 RESID 64 (I): CA 64.525 64.525 66.093 -1.568 RESID 64 (I): CB 37.725 37.725 37.380 0.345 RESID 64 (I): H 8.076 8.076 8.754 -0.678 RESID 65 (N): N 117.976 117.976 118.408 -0.432 RESID 65 (N): HA 4.514 4.514 4.273 0.241 RESID 65 (N): CA 56.576 56.576 56.786 -0.210 RESID 65 (N): CB 38.598 38.598 38.441 0.157 RESID 65 (N): H 7.883 7.883 8.523 -0.640 RESID 66 (K): N 118.172 118.172 120.150 -1.978 RESID 66 (K): HA 4.105 4.105 3.986 0.119 RESID 66 (K): CA 58.605 58.605 59.254 -0.649 RESID 66 (K): CB 32.026 32.026 32.252 -0.226 RESID 66 (K): H 8.592 8.592 7.898 0.694 RESID 67 (K): N 120.585 120.585 119.378 1.207 RESID 67 (K): HA 3.931 3.931 3.964 -0.033 RESID 67 (K): CA 60.358 60.358 59.430 0.928 RESID 67 (K): CB 32.837 32.837 32.293 0.544 RESID 67 (K): H 8.651 8.651 8.326 0.325 RESID 68 (R): N 116.611 116.611 118.618 -2.007 RESID 68 (R): HA 4.178 4.178 4.101 0.077 RESID 68 (R): CA 59.334 59.334 58.959 0.375 RESID 68 (R): H 8.059 8.059 8.324 -0.265 RESID 69 (I): N 118.775 118.775 121.176 -2.401 RESID 69 (I): HA 3.744 3.744 3.790 -0.046 RESID 69 (I): CA 65.258 65.258 62.590 2.668 RESID 69 (I): CB 37.850 37.850 37.023 0.827 RESID 69 (I): H 7.921 7.921 7.500 0.421 RESID 70 (I): N 118.478 118.478 121.527 -3.049 RESID 70 (I): HA 3.901 3.901 3.531 0.370 RESID 70 (I): CA 62.723 62.723 64.588 -1.865 RESID 70 (I): CB 37.267 37.267 37.923 -0.656 RESID 70 (I): H 8.341 8.341 8.720 -0.379 RESID 71 (E): N 120.865 120.865 119.299 1.566 RESID 71 (E): HA 3.875 3.875 3.997 -0.122 RESID 71 (E): CA 60.748 60.748 59.671 1.077 RESID 71 (E): CB 29.448 29.448 29.322 0.126 RESID 71 (E): H 8.360 8.360 8.044 0.316 RESID 72 (K): N 121.132 121.132 120.366 0.766 RESID 72 (K): HA 4.256 4.256 4.093 0.163 RESID 72 (K): CA 59.631 59.631 59.823 -0.192 RESID 72 (K): CB 32.296 32.296 32.316 -0.020 RESID 72 (K): H 8.057 8.057 7.592 0.465 RESID 73 (V): N 121.358 121.358 119.550 1.808 RESID 73 (V): HA 3.735 3.735 3.680 0.055 RESID 73 (V): CA 67.502 67.502 66.641 0.861 RESID 73 (V): H 8.594 8.594 8.309 0.285 RESID 74 (I): HA 3.493 3.493 3.760 -0.267 RESID 74 (I): CA 66.150 66.150 65.444 0.706 RESID 75 (H): N 121.155 121.155 120.667 0.488 RESID 75 (H): HA 4.434 4.434 4.491 -0.057 RESID 75 (H): CA 61.126 61.126 59.404 1.722 RESID 75 (H): CB 30.587 30.587 30.051 0.536 RESID 75 (H): H 8.372 8.372 8.684 -0.312 RESID 76 (R): N 120.709 120.709 118.913 1.796 RESID 76 (R): HA 4.141 4.141 4.309 -0.168 RESID 76 (R): CA 60.100 60.100 59.567 0.533 RESID 76 (R): CB 30.298 30.298 30.270 0.028 RESID 76 (R): H 8.426 8.426 8.392 0.034 RESID 77 (L): N 120.335 120.335 119.305 1.030 RESID 77 (L): HA 4.288 4.288 4.410 -0.122 RESID 77 (L): CA 57.960 57.960 57.707 0.253 RESID 77 (L): CB 43.583 43.583 42.013 1.570 RESID 77 (L): H 9.153 9.153 8.354 0.799 RESID 78 (T): N 112.289 112.289 107.517 4.772 RESID 78 (T): HA 4.476 4.476 4.385 0.091 RESID 78 (T): CA 64.323 64.323 63.529 0.794 RESID 78 (T): CB 69.796 69.796 68.869 0.927 RESID 78 (T): H 7.887 7.887 7.920 -0.033 RESID 79 (H): N 115.654 115.654 118.815 -3.161 RESID 79 (H): HA 4.399 4.399 4.547 -0.148 RESID 79 (H): CA 58.384 58.384 57.626 0.758 RESID 79 (H): CB 30.484 30.484 31.391 -0.907 RESID 79 (H): H 8.363 8.363 7.492 0.871 RESID 80 (Y): HA 4.725 4.725 4.403 0.322 RESID 80 (Y): CA 59.155 59.155 60.751 -1.595 RESID 80 (Y): CB 39.218 39.218 38.951 0.267 RESID 81 (D): N 115.629 115.629 115.845 -0.216 RESID 81 (D): HA 4.686 4.686 4.698 -0.012 RESID 81 (D): CA 55.846 55.846 55.792 0.054 RESID 81 (D): CB 42.154 42.154 42.720 -0.566 RESID 81 (D): H 8.233 8.233 7.899 0.334 RESID 82 (H): N 109.441 109.441 118.857 -9.416 RESID 82 (H): HA 4.507 4.507 4.431 0.076 RESID 82 (H): CA 56.966 56.966 56.709 0.257 RESID 82 (H): CB 26.129 26.129 28.052 -1.923 RESID 82 (H): H 6.706 6.706 8.217 -1.511 RESID 83 (V): N 118.767 118.767 111.657 7.110 RESID 83 (V): HA 3.601 3.601 4.102 -0.501 RESID 83 (V): CA 64.878 64.878 61.856 3.022 RESID 83 (V): CB 33.854 33.854 32.410 1.444 RESID 83 (V): H 8.199 8.199 7.596 0.603 RESID 84 (L): N 114.413 114.413 121.854 -7.441 RESID 84 (L): HA 5.165 5.165 4.434 0.731 RESID 84 (L): CA 51.953 51.953 54.488 -2.535 RESID 84 (L): CB 43.851 43.851 43.472 0.379 RESID 84 (L): H 6.977 6.977 7.046 -0.069 RESID 85 (I): N 117.795 117.795 125.064 -7.269 RESID 85 (I): HA 4.272 4.272 4.215 0.057 RESID 85 (I): CA 59.708 59.708 60.906 -1.198 RESID 85 (I): H 9.010 9.010 9.077 -0.067 RESID 86 (E): N 121.674 121.674 126.704 -5.030 RESID 86 (E): HA 5.032 5.032 5.074 -0.042 RESID 86 (E): CA 54.850 54.850 54.859 -0.009 RESID 86 (E): CB 30.931 30.931 30.866 0.065 RESID 86 (E): H 8.236 8.236 8.482 -0.246 RESID 87 (L): N 124.890 124.890 126.804 -1.914 RESID 87 (L): HA 4.701 4.701 4.594 0.107 RESID 87 (L): CA 54.367 54.367 54.501 -0.134 RESID 87 (L): CB 43.603 43.603 43.080 0.523 RESID 87 (L): H 9.036 9.036 8.782 0.254 RESID 88 (T): N 113.845 113.845 108.441 5.404 RESID 88 (T): HA 4.556 4.556 4.653 -0.097 RESID 88 (T): CA 61.399 61.399 60.367 1.032 RESID 88 (T): CB 70.355 70.355 71.860 -1.505 RESID 88 (T): H 8.255 8.255 8.175 0.080 RESID 89 (Q): N 120.872 120.872 117.845 3.027 RESID 89 (Q): HA 4.250 4.250 4.751 -0.501 RESID 89 (Q): CA 56.846 56.846 56.622 0.224 RESID 89 (Q): CB 29.566 29.566 29.413 0.153 RESID 89 (Q): H 8.626 8.626 8.248 0.378 RESID 90 (A): N 122.823 122.823 123.042 -0.219 RESID 90 (A): HA 4.242 4.242 4.579 -0.337 RESID 90 (A): CA 53.229 53.229 52.859 0.370 RESID 90 (A): CB 19.646 19.646 19.880 -0.234 RESID 90 (A): H 8.243 8.243 8.021 0.222 RESID 91 (G): N 106.797 106.797 107.396 -0.599 RESID 91 (G): CA 45.693 45.693 44.868 0.825 RESID 91 (G): H 8.197 8.197 8.491 -0.294 RESID 92 (L): N 120.790 120.790 120.790 0.000 RESID 92 (L): HA 4.336 4.336 4.434 -0.098 RESID 92 (L): CA 55.589 55.589 54.796 0.793 RESID 92 (L): CB 42.484 42.484 43.528 -1.044 RESID 92 (L): H 7.938 7.938 7.597 0.341 RESID 93 (K): N 119.846 119.846 121.543 -1.697 RESID 93 (K): HA 4.332 4.332 4.274 0.058 RESID 93 (K): CA 56.653 56.653 56.512 0.141 RESID 93 (K): CB 32.891 32.891 32.208 0.683 RESID 93 (K): H 8.239 8.239 8.063 0.176 RESID 94 (G): N 109.005 109.005 114.059 -5.054 RESID 94 (G): CA 45.580 45.580 45.111 0.469 RESID 94 (G): H 8.286 8.286 8.738 -0.452 RESID 95 (S): HA 4.598 4.598 4.792 -0.194 RESID 95 (S): CA 58.289 58.289 57.212 1.077 RESID 95 (S): CB 64.031 64.031 65.684 -1.653 RESID 96 (T): N 114.649 114.649 114.180 0.469 RESID 96 (T): HA 4.439 4.439 4.415 0.024 RESID 96 (T): CA 61.975 61.975 62.511 -0.536 RESID 96 (T): CB 69.762 69.762 69.546 0.216 RESID 96 (T): H 8.249 8.249 8.446 -0.197 RESID 97 (E): N 122.313 122.313 119.530 2.783 RESID 97 (E): HA 4.332 4.332 4.398 -0.066 RESID 97 (E): CA 57.028 57.028 55.389 1.639 RESID 97 (E): CB 30.313 30.313 31.466 -1.153 RESID 97 (E): H 8.405 8.405 7.774 0.631 RESID 98 (G): N 109.638 109.638 108.926 0.712 RESID 98 (G): CA 45.595 45.595 44.822 0.773 RESID 98 (G): H 8.444 8.444 8.431 0.013 RESID 99 (S): N 114.657 114.657 119.446 -4.789 RESID 99 (S): HA 4.495 4.495 4.545 -0.050 RESID 99 (S): CA 58.572 58.572 58.613 -0.041 RESID 99 (S): CB 63.997 63.997 63.789 0.208 RESID 99 (S): H 8.153 8.153 8.356 -0.203 RESID 100 (E): N 121.768 121.768 123.971 -2.203 RESID 100 (E): HA 4.364 4.364 4.442 -0.078 RESID 100 (E): CA 57.011 57.011 56.730 0.281 RESID 100 (E): CB 30.183 30.183 30.788 -0.605 RESID 100 (E): H 8.560 8.560 8.588 -0.028 RESID 101 (S): N 115.160 115.160 117.750 -2.590 RESID 101 (S): HA 4.483 4.483 4.616 -0.133 RESID 101 (S): CA 58.472 58.472 57.547 0.924 RESID 101 (S): CB 63.958 63.958 62.830 1.128 RESID 101 (S): H 8.191 8.191 8.721 -0.530 RESID 102 (Y): N 121.885 121.885 117.083 4.802 RESID 102 (Y): HA 4.582 4.582 4.740 -0.158 RESID 102 (Y): CA 58.226 58.226 57.446 0.780 RESID 102 (Y): CB 38.891 38.891 38.297 0.594 RESID 102 (Y): H 8.167 8.167 7.400 0.767 RESID 103 (E): N 121.193 121.193 119.665 1.528 RESID 103 (E): HA 4.212 4.212 4.270 -0.058 RESID 103 (E): CA 56.638 56.638 57.291 -0.653 RESID 103 (E): CB 30.566 30.566 29.598 0.968 RESID 103 (E): H 8.208 8.208 8.253 -0.045 RESID 104 (E): N 120.746 120.746 118.717 2.029 RESID 104 (E): HA 4.167 4.167 4.532 -0.365 RESID 104 (E): CA 57.330 57.330 55.068 2.262 RESID 104 (E): CB 30.352 30.352 31.972 -1.620 RESID 104 (E): H 8.203 8.203 7.680 0.523 RESID 105 (D): N 119.294 119.294 121.774 -2.480 RESID 105 (D): HA 5.111 5.111 4.998 0.113 RESID 105 (D): CA 51.730 51.730 52.013 -0.283 RESID 105 (D): CB 40.419 40.419 41.242 -0.823 RESID 105 (D): H 8.194 8.194 8.440 -0.246 RESID 106 (P): HA 4.464 4.464 4.573 -0.109 RESID 106 (P): CA 62.868 62.868 62.182 0.686 RESID 106 (P): CB 32.475 32.475 33.025 -0.550 RESID 107 (Y): N 116.105 116.105 117.722 -1.617 RESID 107 (Y): HA 4.454 4.454 4.535 -0.081 RESID 107 (Y): CA 59.045 59.045 59.059 -0.014 RESID 107 (Y): CB 39.683 39.683 39.183 0.500 RESID 107 (Y): H 8.214 8.214 8.146 0.068 RESID 108 (L): N 121.358 121.358 124.549 -3.191 RESID 108 (L): HA 5.462 5.462 5.374 0.088 RESID 108 (L): CA 53.489 53.489 53.638 -0.149 RESID 108 (L): CB 45.876 45.876 44.005 1.871 RESID 108 (L): H 8.594 8.594 8.780 -0.186 RESID 109 (V): N 109.428 109.428 119.925 -10.497 RESID 109 (V): HA 4.733 4.733 4.589 0.144 RESID 109 (V): CA 58.605 58.605 60.684 -2.079 RESID 109 (V): CB 36.111 36.111 35.175 0.936 RESID 109 (V): H 8.209 8.209 8.859 -0.650 RESID 110 (V): N 120.456 120.456 125.080 -4.624 RESID 110 (V): HA 4.152 4.152 4.224 -0.072 RESID 110 (V): CA 62.909 62.909 59.780 3.129 RESID 110 (V): CB 32.103 32.103 35.076 -2.973 RESID 110 (V): H 8.769 8.769 8.580 0.189 RESID 111 (N): N 125.763 125.763 122.592 3.171 RESID 111 (N): HA 4.145 4.145 5.172 -1.027 RESID 111 (N): CA 51.289 51.289 50.511 0.777 RESID 111 (N): CB 39.264 39.264 38.122 1.142 RESID 111 (N): H 8.891 8.891 8.241 0.650 RESID 112 (P): HA 4.461 4.461 4.614 -0.153 RESID 112 (P): CA 64.380 64.380 64.262 0.118 RESID 112 (P): CB 32.349 32.349 32.263 0.086 RESID 113 (N): N 113.817 113.817 117.601 -3.784 RESID 113 (N): HA 4.703 4.703 4.581 0.122 RESID 113 (N): CA 53.549 53.549 54.995 -1.446 RESID 113 (N): CB 38.945 38.945 38.883 0.062 RESID 113 (N): H 8.099 8.099 7.847 0.252 RESID 114 (Y): N 120.291 120.291 116.336 3.955 RESID 114 (Y): HA 4.442 4.442 4.123 0.319 RESID 114 (Y): CA 59.070 59.070 60.026 -0.956 RESID 114 (Y): CB 39.129 39.129 38.233 0.895 RESID 114 (Y): H 7.816 7.816 8.338 -0.522 RESID 115 (L): N 124.140 124.140 117.219 6.921 RESID 115 (L): HA 4.214 4.214 4.703 -0.489 RESID 115 (L): CA 54.756 54.756 54.494 0.262 RESID 115 (L): CB 42.517 42.517 41.496 1.021 RESID 115 (L): H 7.699 7.699 8.486 -0.787 RESID 116 (L): N 121.830 121.830 120.543 1.287 RESID 116 (L): HA 4.307 4.307 4.521 -0.214 RESID 116 (L): CA 55.142 55.142 53.870 1.272 RESID 116 (L): CB 42.574 42.574 43.630 -1.056 RESID 116 (L): H 7.831 7.831 7.712 0.119 RESID 117 (E): N 121.586 121.586 120.633 0.953 RESID 117 (E): HA 4.342 4.342 4.170 0.172 RESID 117 (E): CA 56.310 56.310 57.352 -1.042 RESID 117 (E): CB 30.930 30.930 30.005 0.925 RESID 117 (E): H 8.182 8.182 8.541 -0.359 N HA C CA CB H RESID 7 (K): 0.493 0.209 ----- 0.118 0.904 -0.052 RESID 8 (A): 1.029 -0.319 ----- 1.310 ----- -0.052 RESID 9 (S): -2.166 -0.133 ----- 0.772 -0.133 -0.325 RESID 10 (L): 0.001 -0.138 ----- 0.251 1.161 -0.296 RESID 11 (R): ----- ----- ----- ----- -0.822 ----- RESID 12 (L): 2.437 0.152 ----- -1.442 1.320 -0.183 RESID 13 (G): 6.164 ----- ----- 0.183 ----- 0.685 RESID 15 (S): ----- 0.037 ----- -0.492 -0.561 ----- RESID 16 (E): 0.821 0.209 ----- -0.630 1.706 -0.696 RESID 17 (Y): -0.803 0.008 ----- 0.312 0.364 0.122 RESID 18 (S): 0.203 ----- ----- ----- ----- -0.272 RESID 19 (R): 0.434 0.055 ----- 0.147 0.199 0.305 RESID 20 (I): -1.705 0.309 ----- 1.482 -5.482 0.275 RESID 21 (S): -1.293 ----- ----- ----- ----- -0.304 RESID 22 (N): -2.949 -0.051 ----- 0.992 0.591 -0.212 RESID 23 (L): -2.802 0.092 ----- 0.413 0.811 0.083 RESID 24 (I): -1.829 -0.035 ----- 1.129 0.804 0.787 RESID 25 (V): 1.217 -0.281 ----- 1.028 0.220 0.358 RESID 26 (L): -3.626 0.080 ----- -0.161 -0.302 -0.268 RESID 27 (H): -1.359 -0.123 ----- -0.789 -1.783 -0.311 RESID 28 (L): -2.755 -0.382 ----- -0.202 0.351 -0.392 RESID 29 (R): 0.480 -0.177 ----- 0.452 0.265 0.111 RESID 30 (K): -0.466 -0.055 ----- 1.021 0.168 -0.011 RESID 31 (V): -2.606 0.104 ----- -1.285 -0.016 -0.262 RESID 32 (E): 0.438 -0.172 ----- 0.427 0.974 -0.647 RESID 33 (E): -4.106 0.021 ----- -0.627 0.785 -0.052 RESID 34 (E): -1.281 0.106 ----- -1.421 -0.208 -0.092 RESID 35 (E): 0.891 -0.064 ----- -0.086 -1.706 -0.103 RESID 36 (D): 2.327 -0.102 ----- -0.592 0.090 -0.058 RESID 37 (E): -0.312 -0.171 ----- -0.735 -0.614 -0.379 RESID 38 (S): 2.008 0.232 ----- -0.833 1.105 -0.278 RESID 39 (A): -3.661 0.295 ----- -1.019 2.871 -0.584 RESID 41 (K): ----- -0.287 ----- 0.461 ----- ----- RESID 42 (R): -3.373 0.337 ----- 1.782 ----- -0.387 RESID 43 (S): -1.327 -0.198 ----- -0.646 ----- 1.750 RESID 44 (E): -0.061 0.201 ----- -0.911 0.697 -0.566 RESID 45 (L): 3.637 0.490 ----- 0.338 0.400 0.779 RESID 46 (V): 0.405 0.128 ----- 1.542 ----- 0.568 RESID 47 (N): -3.995 0.032 ----- 0.210 -0.247 -0.258 RESID 48 (W): 0.803 -0.232 ----- 2.707 -0.748 0.067 RESID 49 (Y): -2.566 1.056 ----- 0.206 0.921 1.142 RESID 50 (L): -3.486 0.082 ----- -0.333 ----- -0.214 RESID 51 (K): -3.797 -0.459 ----- -0.581 0.188 -0.648 RESID 52 (E): 3.630 -0.439 ----- 0.030 -1.375 0.076 RESID 53 (I): -4.550 0.173 ----- -2.731 -0.888 -0.257 RESID 54 (E): 1.480 0.083 ----- 0.006 0.220 -1.400 RESID 55 (S): -2.562 -0.024 ----- 0.113 -0.296 0.236 RESID 56 (E): -0.630 0.018 ----- -0.572 -0.121 0.407 RESID 57 (I): -2.785 0.165 ----- 0.543 2.753 -0.231 RESID 58 (D): -2.147 0.178 ----- 0.313 -0.128 0.172 RESID 59 (S): -3.539 0.054 ----- 0.040 0.441 -0.241 RESID 60 (E): -2.937 0.179 ----- -0.752 -0.148 -0.097 RESID 61 (E): -0.260 0.050 ----- 0.005 0.676 -0.179 RESID 62 (E): -0.154 0.254 ----- -0.220 0.961 0.197 RESID 63 (L): 0.375 -0.077 ----- 1.494 -0.176 0.464 RESID 64 (I): -1.611 0.235 ----- -1.568 0.345 -0.678 RESID 65 (N): -0.432 0.241 ----- -0.210 0.157 -0.640 RESID 66 (K): -1.978 0.119 ----- -0.649 -0.226 0.694 RESID 67 (K): 1.207 -0.033 ----- 0.928 0.544 0.325 RESID 68 (R): -2.007 0.077 ----- 0.375 ----- -0.265 RESID 69 (I): -2.401 -0.046 ----- 2.668 0.827 0.421 RESID 70 (I): -3.049 0.370 ----- -1.865 -0.656 -0.379 RESID 71 (E): 1.566 -0.122 ----- 1.077 0.126 0.316 RESID 72 (K): 0.766 0.163 ----- -0.192 -0.020 0.465 RESID 73 (V): 1.808 0.055 ----- 0.861 ----- 0.285 RESID 74 (I): ----- -0.267 ----- 0.706 ----- ----- RESID 75 (H): 0.488 -0.057 ----- 1.722 0.536 -0.312 RESID 76 (R): 1.796 -0.168 ----- 0.533 0.028 0.034 RESID 77 (L): 1.030 -0.122 ----- 0.253 1.570 0.799 RESID 78 (T): 4.772 0.091 ----- 0.794 0.927 -0.033 RESID 79 (H): -3.161 -0.148 ----- 0.758 -0.907 0.871 RESID 80 (Y): ----- 0.322 ----- -1.595 0.267 ----- RESID 81 (D): -0.216 -0.012 ----- 0.054 -0.566 0.334 RESID 82 (H): -9.416 0.076 ----- 0.257 -1.923 -1.511 RESID 83 (V): 7.110 -0.501 ----- 3.022 1.444 0.603 RESID 84 (L): -7.441 0.731 ----- -2.535 0.379 -0.069 RESID 85 (I): -7.269 0.057 ----- -1.198 ----- -0.067 RESID 86 (E): -5.030 -0.042 ----- -0.009 0.065 -0.246 RESID 87 (L): -1.914 0.107 ----- -0.134 0.523 0.254 RESID 88 (T): 5.404 -0.097 ----- 1.032 -1.505 0.080 RESID 89 (Q): 3.027 -0.501 ----- 0.224 0.153 0.378 RESID 90 (A): -0.219 -0.337 ----- 0.370 -0.234 0.222 RESID 91 (G): -0.599 ----- ----- 0.825 ----- -0.294 RESID 92 (L): 0.000 -0.098 ----- 0.793 -1.044 0.341 RESID 93 (K): -1.697 0.058 ----- 0.141 0.683 0.176 RESID 94 (G): -5.054 ----- ----- 0.469 ----- -0.452 RESID 95 (S): ----- -0.194 ----- 1.077 -1.653 ----- RESID 96 (T): 0.469 0.024 ----- -0.536 0.216 -0.197 RESID 97 (E): 2.783 -0.066 ----- 1.639 -1.153 0.631 RESID 98 (G): 0.712 ----- ----- 0.773 ----- 0.013 RESID 99 (S): -4.789 -0.050 ----- -0.041 0.208 -0.203 RESID 100 (E): -2.203 -0.078 ----- 0.281 -0.605 -0.028 RESID 101 (S): -2.590 -0.133 ----- 0.924 1.128 -0.530 RESID 102 (Y): 4.802 -0.158 ----- 0.780 0.594 0.767 RESID 103 (E): 1.528 -0.058 ----- -0.653 0.968 -0.045 RESID 104 (E): 2.029 -0.365 ----- 2.262 -1.620 0.523 RESID 105 (D): -2.480 0.113 ----- -0.283 -0.823 -0.246 RESID 106 (P): ----- -0.109 ----- 0.686 -0.550 ----- RESID 107 (Y): -1.617 -0.081 ----- -0.014 0.500 0.068 RESID 108 (L): -3.191 0.088 ----- -0.149 1.871 -0.186 RESID 109 (V): -10.497 0.144 ----- -2.079 0.936 -0.650 RESID 110 (V): -4.624 -0.072 ----- 3.129 -2.973 0.189 RESID 111 (N): 3.171 -1.027 ----- 0.777 1.142 0.650 RESID 112 (P): ----- -0.153 ----- 0.118 0.086 ----- RESID 113 (N): -3.784 0.122 ----- -1.446 0.062 0.252 RESID 114 (Y): 3.955 0.319 ----- -0.956 0.895 -0.522 RESID 115 (L): 6.921 -0.489 ----- 0.262 1.021 -0.787 RESID 116 (L): 1.287 -0.214 ----- 1.272 -1.056 0.119 RESID 117 (E): 0.953 0.172 ----- -1.042 0.925 -0.359 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 101 Average Difference: 0.736 +/- 3.124 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 111 Average Difference: -0.002 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 107 Average Difference: -0.168 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 94 Average Difference: -0.081 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 101 Average Difference: 0.006 +/- 0.487 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.373 0.074 RESID 6 (P): CA 63.227 63.227 64.224 -0.997 RESID 6 (P): CB 32.087 32.087 32.267 -0.180 RESID 7 (K): N 120.550 120.550 116.099 4.451 RESID 7 (K): HA 4.270 4.270 4.346 -0.076 RESID 7 (K): CA 56.677 56.677 56.282 0.395 RESID 7 (K): CB 33.058 33.058 33.301 -0.243 RESID 7 (K): H 8.324 8.324 7.972 0.352 RESID 8 (A): N 123.879 123.879 122.816 1.063 RESID 8 (A): HA 4.330 4.330 4.611 -0.281 RESID 8 (A): CA 52.823 52.823 51.422 1.401 RESID 8 (A): H 8.237 8.237 7.938 0.299 RESID 9 (S): N 113.817 113.817 115.825 -2.008 RESID 9 (S): HA 4.419 4.419 4.926 -0.507 RESID 9 (S): CA 58.492 58.492 57.427 1.065 RESID 9 (S): CB 63.935 63.935 65.401 -1.466 RESID 9 (S): H 8.099 8.099 8.351 -0.252 RESID 10 (L): N 123.133 123.133 120.728 2.405 RESID 10 (L): HA 4.399 4.399 4.493 -0.094 RESID 10 (L): CA 55.195 55.195 56.318 -1.123 RESID 10 (L): CB 42.714 42.714 40.571 2.143 RESID 10 (L): H 8.114 8.114 9.025 -0.911 RESID 11 (R): CB 30.731 30.731 31.131 -0.400 RESID 12 (L): N 122.998 122.998 125.161 -2.163 RESID 12 (L): HA 4.306 4.306 4.333 -0.027 RESID 12 (L): CA 54.873 54.873 56.181 -1.308 RESID 12 (L): CB 43.704 43.704 42.990 0.714 RESID 12 (L): H 8.141 8.141 7.888 0.253 RESID 13 (G): N 111.089 111.089 107.848 3.241 RESID 13 (G): CA 44.968 44.968 45.596 -0.628 RESID 13 (G): H 8.627 8.627 7.300 1.327 RESID 15 (S): HA 4.240 4.240 4.231 0.009 RESID 15 (S): CA 61.428 61.428 60.773 0.655 RESID 15 (S): CB 62.737 62.737 63.213 -0.476 RESID 16 (E): N 122.404 122.404 121.654 0.750 RESID 16 (E): HA 4.340 4.340 4.087 0.253 RESID 16 (E): CA 58.981 58.981 59.941 -0.960 RESID 16 (E): CB 30.172 30.172 28.897 1.275 RESID 16 (E): H 8.115 8.115 8.935 -0.820 RESID 17 (Y): N 118.570 118.570 119.113 -0.543 RESID 17 (Y): HA 4.293 4.293 4.219 0.074 RESID 17 (Y): CA 61.614 61.614 61.661 -0.047 RESID 17 (Y): CB 38.526 38.526 38.077 0.449 RESID 17 (Y): H 8.377 8.377 7.930 0.447 RESID 18 (S): N 115.078 115.078 115.623 -0.545 RESID 18 (S): H 8.494 8.494 8.060 0.434 RESID 19 (R): N 121.567 121.567 122.343 -0.776 RESID 19 (R): HA 4.112 4.112 4.119 -0.007 RESID 19 (R): CA 59.757 59.757 59.401 0.356 RESID 19 (R): CB 30.477 30.477 30.255 0.222 RESID 19 (R): H 7.886 7.886 8.102 -0.216 RESID 20 (I): N 118.478 118.478 120.421 -1.943 RESID 20 (I): HA 3.723 3.723 3.506 0.217 RESID 20 (I): CA 65.645 65.645 64.617 1.028 RESID 20 (I): CB 32.114 32.114 37.754 -5.640 RESID 20 (I): H 8.341 8.341 8.273 0.068 RESID 21 (S): N 113.845 113.845 115.259 -1.414 RESID 21 (S): H 8.255 8.255 8.346 -0.091 RESID 22 (N): N 117.652 117.652 120.300 -2.648 RESID 22 (N): HA 4.434 4.434 4.519 -0.085 RESID 22 (N): CA 56.923 56.923 56.104 0.819 RESID 22 (N): CB 38.935 38.935 38.737 0.198 RESID 22 (N): H 7.857 7.857 7.981 -0.124 RESID 23 (L): N 118.126 118.126 122.204 -4.078 RESID 23 (L): HA 4.288 4.288 4.178 0.110 RESID 23 (L): CA 58.577 58.577 58.410 0.168 RESID 23 (L): CB 42.525 42.525 40.948 1.577 RESID 23 (L): H 7.610 7.610 8.014 -0.404 RESID 24 (I): N 117.736 117.736 119.516 -1.780 RESID 24 (I): HA 3.773 3.773 3.659 0.114 RESID 24 (I): CA 65.455 65.455 64.368 1.087 RESID 24 (I): CB 37.900 37.900 36.936 0.964 RESID 24 (I): H 8.258 8.258 7.538 0.720 RESID 25 (V): N 119.556 119.556 120.706 -1.150 RESID 25 (V): HA 3.402 3.402 3.685 -0.283 RESID 25 (V): CA 67.537 67.537 66.256 1.281 RESID 25 (V): CB 31.726 31.726 31.982 -0.256 RESID 25 (V): H 8.409 8.409 7.292 1.117 RESID 26 (L): N 117.511 117.511 120.725 -3.214 RESID 26 (L): HA 4.032 4.032 3.874 0.158 RESID 26 (L): CA 58.304 58.304 58.456 -0.152 RESID 26 (L): CB 41.644 41.644 41.618 0.026 RESID 26 (L): H 8.220 8.220 8.513 -0.293 RESID 27 (H): N 117.057 117.057 118.190 -1.133 RESID 27 (H): HA 4.199 4.199 4.318 -0.119 RESID 27 (H): CA 59.308 59.308 59.603 -0.295 RESID 27 (H): CB 28.652 28.652 30.075 -1.423 RESID 27 (H): H 7.864 7.864 8.277 -0.413 RESID 28 (L): N 117.549 117.549 120.188 -2.639 RESID 28 (L): HA 3.771 3.771 3.933 -0.162 RESID 28 (L): CA 57.922 57.922 57.922 0.000 RESID 28 (L): CB 41.733 41.733 41.154 0.579 RESID 28 (L): H 8.354 8.354 7.606 0.748 RESID 29 (R): N 118.201 118.201 118.625 -0.424 RESID 29 (R): HA 4.055 4.055 3.836 0.219 RESID 29 (R): CA 59.387 59.387 60.122 -0.735 RESID 29 (R): CB 29.812 29.812 29.933 -0.121 RESID 29 (R): H 8.385 8.385 8.193 0.192 RESID 30 (K): N 120.113 120.113 120.132 -0.019 RESID 30 (K): HA 4.075 4.075 4.022 0.053 RESID 30 (K): CA 59.187 59.187 59.360 -0.173 RESID 30 (K): CB 31.976 31.976 32.215 -0.239 RESID 30 (K): H 7.555 7.555 7.677 -0.122 RESID 31 (V): N 117.349 117.349 119.053 -1.704 RESID 31 (V): HA 3.606 3.606 3.433 0.173 RESID 31 (V): CA 65.902 65.902 66.843 -0.941 RESID 31 (V): CB 31.775 31.775 31.612 0.163 RESID 31 (V): H 7.879 7.879 7.782 0.097 RESID 32 (E): N 118.505 118.505 118.868 -0.363 RESID 32 (E): HA 4.010 4.010 4.352 -0.342 RESID 32 (E): CA 59.206 59.206 58.667 0.539 RESID 32 (E): CB 29.933 29.933 29.163 0.770 RESID 32 (E): H 7.877 7.877 8.116 -0.239 RESID 33 (E): N 116.178 116.178 119.944 -3.766 RESID 33 (E): HA 4.188 4.188 4.102 0.086 RESID 33 (E): CA 58.100 58.100 58.902 -0.802 RESID 33 (E): CB 30.425 30.425 29.853 0.572 RESID 33 (E): H 7.659 7.659 7.824 -0.165 RESID 34 (E): N 116.782 116.782 119.189 -2.407 RESID 34 (E): HA 4.349 4.349 4.224 0.125 RESID 34 (E): CA 57.185 57.185 57.784 -0.599 RESID 34 (E): CB 30.522 30.522 29.803 0.719 RESID 34 (E): H 7.901 7.901 8.284 -0.383 RESID 35 (E): N 117.786 117.786 118.266 -0.480 RESID 35 (E): HA 4.354 4.354 4.155 0.199 RESID 35 (E): CA 56.673 56.673 56.854 -0.181 RESID 35 (E): CB 30.065 30.065 29.407 0.658 RESID 35 (E): H 8.187 8.187 7.967 0.220 RESID 36 (D): N 118.476 118.476 115.425 3.051 RESID 36 (D): HA 4.608 4.608 4.473 0.135 RESID 36 (D): CA 55.003 55.003 55.513 -0.510 RESID 36 (D): CB 40.870 40.870 39.970 0.900 RESID 36 (D): H 8.263 8.263 8.056 0.207 RESID 37 (E): N 118.708 118.708 117.451 1.257 RESID 37 (E): HA 4.300 4.300 4.599 -0.299 RESID 37 (E): CA 56.778 56.778 55.551 1.226 RESID 37 (E): CB 30.122 30.122 31.517 -1.395 RESID 37 (E): H 8.053 8.053 7.893 0.160 RESID 38 (S): N 114.657 114.657 111.144 3.513 RESID 38 (S): HA 4.325 4.325 4.418 -0.093 RESID 38 (S): CA 59.287 59.287 58.972 0.315 RESID 38 (S): CB 64.076 64.076 64.195 -0.119 RESID 38 (S): H 8.153 8.153 8.241 -0.088 RESID 39 (A): N 121.405 121.405 124.249 -2.844 RESID 39 (A): HA 4.501 4.501 4.787 -0.286 RESID 39 (A): CA 52.096 52.096 50.844 1.252 RESID 39 (A): CB 21.333 21.333 20.106 1.227 RESID 39 (A): H 7.611 7.611 7.640 -0.029 RESID 41 (K): HA 4.122 4.122 4.574 -0.452 RESID 41 (K): CA 56.389 56.389 55.802 0.587 RESID 42 (R): N 123.585 123.585 121.894 1.691 RESID 42 (R): HA 4.370 4.370 4.234 0.136 RESID 42 (R): CA 61.196 61.196 58.830 2.366 RESID 42 (R): H 8.605 8.605 8.608 -0.003 RESID 43 (S): N 113.513 113.513 114.952 -1.439 RESID 43 (S): HA 4.003 4.003 4.382 -0.379 RESID 43 (S): CA 61.082 61.082 60.592 0.490 RESID 43 (S): H 10.216 10.216 8.329 1.887 RESID 44 (E): N 122.552 122.552 122.277 0.275 RESID 44 (E): HA 4.336 4.336 4.209 0.127 RESID 44 (E): CA 58.421 58.421 59.239 -0.818 RESID 44 (E): CB 30.159 30.159 29.479 0.680 RESID 44 (E): H 6.961 6.961 8.585 -1.624 RESID 45 (L): N 123.875 123.875 120.004 3.871 RESID 45 (L): HA 4.443 4.443 4.023 0.420 RESID 45 (L): CA 58.251 58.251 58.355 -0.104 RESID 45 (L): CB 42.229 42.229 41.800 0.429 RESID 45 (L): H 8.456 8.456 7.660 0.796 RESID 46 (V): N 118.478 118.478 116.903 1.575 RESID 46 (V): HA 3.585 3.585 3.516 0.069 RESID 46 (V): CA 67.395 67.395 65.718 1.677 RESID 46 (V): H 8.341 8.341 7.538 0.803 RESID 47 (N): N 115.335 115.335 119.519 -4.184 RESID 47 (N): HA 4.463 4.463 4.420 0.043 RESID 47 (N): CA 56.459 56.459 56.599 -0.140 RESID 47 (N): CB 38.343 38.343 38.619 -0.276 RESID 47 (N): H 7.974 7.974 8.053 -0.079 RESID 48 (W): N 120.826 120.826 119.706 1.120 RESID 48 (W): HA 4.125 4.125 4.492 -0.367 RESID 48 (W): CA 62.008 62.008 58.670 3.338 RESID 48 (W): CB 27.510 27.510 28.684 -1.174 RESID 48 (W): H 8.547 8.547 8.394 0.153 RESID 49 (Y): N 120.317 120.317 123.086 -2.769 RESID 49 (Y): HA 4.595 4.595 3.264 1.331 RESID 49 (Y): CA 61.762 61.762 61.713 0.049 RESID 49 (Y): CB 38.794 38.794 37.806 0.988 RESID 49 (Y): H 8.230 8.230 7.060 1.170 RESID 50 (L): N 115.041 115.041 118.203 -3.162 RESID 50 (L): HA 3.719 3.719 3.617 0.102 RESID 50 (L): CA 57.315 57.315 57.659 -0.344 RESID 50 (L): H 8.093 8.093 8.358 -0.265 RESID 51 (K): N 115.061 115.061 117.358 -2.297 RESID 51 (K): HA 4.047 4.047 4.069 -0.022 RESID 51 (K): CA 58.137 58.137 58.494 -0.357 RESID 51 (K): CB 32.007 32.007 32.076 -0.069 RESID 51 (K): H 7.506 7.506 7.557 -0.051 RESID 52 (E): N 120.591 120.591 118.619 1.972 RESID 52 (E): HA 3.848 3.848 4.232 -0.384 RESID 52 (E): CA 58.143 58.143 58.804 -0.661 RESID 52 (E): CB 29.008 29.008 30.126 -1.118 RESID 52 (E): H 7.728 7.728 7.868 -0.140 RESID 53 (I): N 110.048 110.048 114.407 -4.359 RESID 53 (I): HA 4.275 4.275 4.224 0.051 RESID 53 (I): CA 60.409 60.409 62.090 -1.681 RESID 53 (I): CB 37.080 37.080 37.601 -0.521 RESID 53 (I): H 7.076 7.076 7.920 -0.844 RESID 54 (E): N 122.242 122.242 121.403 0.839 RESID 54 (E): HA 4.013 4.013 3.948 0.065 RESID 54 (E): CA 58.957 58.957 59.065 -0.108 RESID 54 (E): CB 29.393 29.393 28.585 0.808 RESID 54 (E): H 7.064 7.064 7.953 -0.889 RESID 55 (S): N 111.806 111.806 113.610 -1.804 RESID 55 (S): HA 4.267 4.267 4.245 0.022 RESID 55 (S): CA 60.147 60.147 60.479 -0.332 RESID 55 (S): CB 63.137 63.137 63.548 -0.411 RESID 55 (S): H 8.244 8.244 7.725 0.519 RESID 56 (E): N 119.222 119.222 119.763 -0.541 RESID 56 (E): HA 4.380 4.380 4.286 0.094 RESID 56 (E): CA 56.167 56.167 56.510 -0.343 RESID 56 (E): CB 30.240 30.240 30.042 0.198 RESID 56 (E): H 8.294 8.294 7.696 0.598 RESID 57 (I): N 119.330 119.330 122.694 -3.364 RESID 57 (I): HA 4.111 4.111 3.941 0.170 RESID 57 (I): CA 61.263 61.263 60.652 0.611 RESID 57 (I): CB 38.655 38.655 35.272 3.383 RESID 57 (I): H 7.521 7.521 7.386 0.135 RESID 58 (D): N 123.972 123.972 125.374 -1.402 RESID 58 (D): HA 4.823 4.823 4.507 0.316 RESID 58 (D): CA 54.359 54.359 54.672 -0.313 RESID 58 (D): CB 42.306 42.306 41.499 0.807 RESID 58 (D): H 8.595 8.595 8.045 0.550 RESID 59 (S): N 111.368 111.368 114.609 -3.241 RESID 59 (S): HA 4.776 4.776 4.638 0.138 RESID 59 (S): CA 57.195 57.195 57.132 0.063 RESID 59 (S): CB 65.948 65.948 66.497 -0.549 RESID 59 (S): H 7.551 7.551 7.543 0.008 RESID 60 (E): N 122.920 122.920 125.642 -2.722 RESID 60 (E): HA 4.079 4.079 3.853 0.226 RESID 60 (E): CA 59.547 59.547 60.252 -0.705 RESID 60 (E): CB 29.547 29.547 29.603 -0.056 RESID 60 (E): H 9.019 9.019 9.084 -0.065 RESID 61 (E): N 118.001 118.001 118.424 -0.423 RESID 61 (E): HA 4.022 4.022 3.999 0.023 RESID 61 (E): CA 59.950 59.950 59.908 0.042 RESID 61 (E): CB 29.410 29.410 28.820 0.590 RESID 61 (E): H 8.704 8.704 8.871 -0.167 RESID 62 (E): N 118.849 118.849 118.828 0.021 RESID 62 (E): HA 4.289 4.289 4.043 0.246 RESID 62 (E): CA 58.636 58.636 58.929 -0.293 RESID 62 (E): CB 30.075 30.075 29.112 0.963 RESID 62 (E): H 7.863 7.863 7.773 0.090 RESID 63 (L): N 121.567 121.567 121.251 0.316 RESID 63 (L): HA 3.976 3.976 4.089 -0.113 RESID 63 (L): CA 59.050 59.050 57.519 1.531 RESID 63 (L): CB 41.601 41.601 41.654 -0.052 RESID 63 (L): H 7.886 7.886 7.495 0.391 RESID 64 (I): N 117.805 117.805 119.754 -1.949 RESID 64 (I): HA 3.701 3.701 3.522 0.179 RESID 64 (I): CA 64.525 64.525 64.242 0.283 RESID 64 (I): CB 37.725 37.725 36.053 1.672 RESID 64 (I): H 8.076 8.076 8.521 -0.445 RESID 65 (N): N 117.976 117.976 118.657 -0.681 RESID 65 (N): HA 4.514 4.514 4.317 0.197 RESID 65 (N): CA 56.576 56.576 56.644 -0.068 RESID 65 (N): CB 38.598 38.598 38.559 0.040 RESID 65 (N): H 7.883 7.883 8.456 -0.573 RESID 66 (K): N 118.172 118.172 119.441 -1.269 RESID 66 (K): HA 4.105 4.105 3.945 0.160 RESID 66 (K): CA 58.605 58.605 59.166 -0.561 RESID 66 (K): CB 32.026 32.026 31.967 0.059 RESID 66 (K): H 8.592 8.592 8.105 0.487 RESID 67 (K): N 120.585 120.585 119.490 1.095 RESID 67 (K): HA 3.931 3.931 4.021 -0.090 RESID 67 (K): CA 60.358 60.358 59.248 1.110 RESID 67 (K): CB 32.837 32.837 32.378 0.459 RESID 67 (K): H 8.651 8.651 8.346 0.305 RESID 68 (R): N 116.611 116.611 119.524 -2.913 RESID 68 (R): HA 4.178 4.178 4.035 0.143 RESID 68 (R): CA 59.334 59.334 59.555 -0.221 RESID 68 (R): H 8.059 8.059 7.938 0.121 RESID 69 (I): N 118.775 118.775 120.123 -1.348 RESID 69 (I): HA 3.744 3.744 3.636 0.108 RESID 69 (I): CA 65.258 65.258 65.334 -0.076 RESID 69 (I): CB 37.850 37.850 37.833 0.017 RESID 69 (I): H 7.921 7.921 8.225 -0.304 RESID 70 (I): N 118.478 118.478 120.818 -2.340 RESID 70 (I): HA 3.901 3.901 3.497 0.404 RESID 70 (I): CA 62.723 62.723 64.278 -1.555 RESID 70 (I): CB 37.267 37.267 37.724 -0.457 RESID 70 (I): H 8.341 8.341 8.273 0.068 RESID 71 (E): N 120.865 120.865 119.984 0.881 RESID 71 (E): HA 3.875 3.875 3.856 0.019 RESID 71 (E): CA 60.748 60.748 59.828 0.921 RESID 71 (E): CB 29.448 29.448 29.523 -0.075 RESID 71 (E): H 8.360 8.360 8.111 0.249 RESID 72 (K): N 121.132 121.132 119.892 1.240 RESID 72 (K): HA 4.256 4.256 4.140 0.116 RESID 72 (K): CA 59.631 59.631 59.863 -0.232 RESID 72 (K): CB 32.296 32.296 32.568 -0.272 RESID 72 (K): H 8.057 8.057 7.932 0.125 RESID 73 (V): N 121.358 121.358 120.307 1.051 RESID 73 (V): HA 3.735 3.735 3.759 -0.024 RESID 73 (V): CA 67.502 67.502 66.804 0.698 RESID 73 (V): H 8.594 8.594 8.576 0.018 RESID 74 (I): HA 3.493 3.493 3.621 -0.128 RESID 74 (I): CA 66.150 66.150 65.643 0.507 RESID 75 (H): N 121.155 121.155 120.436 0.719 RESID 75 (H): HA 4.434 4.434 4.406 0.028 RESID 75 (H): CA 61.126 61.126 59.420 1.706 RESID 75 (H): CB 30.587 30.587 29.870 0.717 RESID 75 (H): H 8.372 8.372 8.277 0.095 RESID 76 (R): N 120.709 120.709 119.736 0.973 RESID 76 (R): HA 4.141 4.141 4.150 -0.009 RESID 76 (R): CA 60.100 60.100 59.956 0.143 RESID 76 (R): CB 30.298 30.298 30.253 0.045 RESID 76 (R): H 8.426 8.426 8.496 -0.070 RESID 77 (L): N 120.335 120.335 119.763 0.572 RESID 77 (L): HA 4.288 4.288 4.391 -0.103 RESID 77 (L): CA 57.960 57.960 58.505 -0.545 RESID 77 (L): CB 43.583 43.583 42.170 1.413 RESID 77 (L): H 9.153 9.153 8.705 0.448 RESID 78 (T): N 112.289 112.289 111.007 1.282 RESID 78 (T): HA 4.476 4.476 4.225 0.251 RESID 78 (T): CA 64.323 64.323 66.041 -1.718 RESID 78 (T): CB 69.796 69.796 68.806 0.990 RESID 78 (T): H 7.887 7.887 8.008 -0.121 RESID 79 (H): N 115.654 115.654 120.263 -4.609 RESID 79 (H): HA 4.399 4.399 4.362 0.037 RESID 79 (H): CA 58.384 58.384 59.080 -0.696 RESID 79 (H): CB 30.484 30.484 30.420 0.064 RESID 79 (H): H 8.363 8.363 7.886 0.477 RESID 80 (Y): HA 4.725 4.725 4.235 0.490 RESID 80 (Y): CA 59.155 59.155 60.607 -1.452 RESID 80 (Y): CB 39.218 39.218 38.649 0.569 RESID 81 (D): N 115.629 115.629 115.864 -0.235 RESID 81 (D): HA 4.686 4.686 4.549 0.137 RESID 81 (D): CA 55.846 55.846 55.946 -0.100 RESID 81 (D): CB 42.154 42.154 41.742 0.412 RESID 81 (D): H 8.233 8.233 8.456 -0.223 RESID 82 (H): N 109.441 109.441 116.171 -6.730 RESID 82 (H): HA 4.507 4.507 4.377 0.130 RESID 82 (H): CA 56.966 56.966 56.424 0.542 RESID 82 (H): CB 26.129 26.129 28.648 -2.519 RESID 82 (H): H 6.706 6.706 8.184 -1.478 RESID 83 (V): N 118.767 118.767 117.968 0.799 RESID 83 (V): HA 3.601 3.601 4.169 -0.568 RESID 83 (V): CA 64.878 64.878 61.758 3.120 RESID 83 (V): CB 33.854 33.854 32.245 1.609 RESID 83 (V): H 8.199 8.199 7.601 0.598 RESID 84 (L): N 114.413 114.413 121.464 -7.051 RESID 84 (L): HA 5.165 5.165 4.665 0.500 RESID 84 (L): CA 51.953 51.953 54.485 -2.532 RESID 84 (L): CB 43.851 43.851 42.947 0.904 RESID 84 (L): H 6.977 6.977 7.580 -0.603 RESID 85 (I): N 117.795 117.795 126.313 -8.518 RESID 85 (I): HA 4.272 4.272 4.307 -0.035 RESID 85 (I): CA 59.708 59.708 60.872 -1.164 RESID 85 (I): H 9.010 9.010 9.218 -0.208 RESID 86 (E): N 121.674 121.674 124.664 -2.990 RESID 86 (E): HA 5.032 5.032 5.451 -0.419 RESID 86 (E): CA 54.850 54.850 54.072 0.778 RESID 86 (E): CB 30.931 30.931 33.215 -2.284 RESID 86 (E): H 8.236 8.236 8.266 -0.030 RESID 87 (L): N 124.890 124.890 123.046 1.844 RESID 87 (L): HA 4.701 4.701 4.498 0.203 RESID 87 (L): CA 54.367 54.367 54.792 -0.425 RESID 87 (L): CB 43.603 43.603 43.376 0.227 RESID 87 (L): H 9.036 9.036 8.291 0.745 RESID 88 (T): N 113.845 113.845 112.765 1.080 RESID 88 (T): HA 4.556 4.556 4.420 0.136 RESID 88 (T): CA 61.399 61.399 62.247 -0.848 RESID 88 (T): CB 70.355 70.355 69.029 1.325 RESID 88 (T): H 8.255 8.255 8.432 -0.177 RESID 89 (Q): N 120.872 120.872 116.953 3.919 RESID 89 (Q): HA 4.250 4.250 3.948 0.302 RESID 89 (Q): CA 56.846 56.846 57.560 -0.714 RESID 89 (Q): CB 29.566 29.566 28.094 1.472 RESID 89 (Q): H 8.626 8.626 8.346 0.280 RESID 90 (A): N 122.823 122.823 120.026 2.797 RESID 90 (A): HA 4.242 4.242 4.618 -0.376 RESID 90 (A): CA 53.229 53.229 51.334 1.895 RESID 90 (A): CB 19.646 19.646 19.917 -0.271 RESID 90 (A): H 8.243 8.243 7.493 0.750 RESID 91 (G): N 106.797 106.797 112.549 -5.752 RESID 91 (G): CA 45.693 45.693 45.626 0.067 RESID 91 (G): H 8.197 8.197 8.873 -0.676 RESID 92 (L): N 120.790 120.790 111.701 9.089 RESID 92 (L): HA 4.336 4.336 4.674 -0.338 RESID 92 (L): CA 55.589 55.589 55.586 0.003 RESID 92 (L): CB 42.484 42.484 42.112 0.372 RESID 92 (L): H 7.938 7.938 7.985 -0.047 RESID 93 (K): N 119.846 119.846 120.609 -0.763 RESID 93 (K): HA 4.332 4.332 4.461 -0.129 RESID 93 (K): CA 56.653 56.653 56.156 0.498 RESID 93 (K): CB 32.891 32.891 33.228 -0.337 RESID 93 (K): H 8.239 8.239 8.033 0.206 RESID 94 (G): N 109.005 109.005 108.442 0.563 RESID 94 (G): CA 45.580 45.580 45.087 0.493 RESID 94 (G): H 8.286 8.286 8.617 -0.331 RESID 95 (S): HA 4.598 4.598 4.739 -0.141 RESID 95 (S): CA 58.289 58.289 57.881 0.408 RESID 95 (S): CB 64.031 64.031 64.067 -0.036 RESID 96 (T): N 114.649 114.649 115.017 -0.368 RESID 96 (T): HA 4.439 4.439 4.187 0.252 RESID 96 (T): CA 61.975 61.975 63.554 -1.579 RESID 96 (T): CB 69.762 69.762 69.204 0.558 RESID 96 (T): H 8.249 8.249 8.451 -0.202 RESID 97 (E): N 122.313 122.313 120.835 1.478 RESID 97 (E): HA 4.332 4.332 4.461 -0.129 RESID 97 (E): CA 57.028 57.028 56.614 0.414 RESID 97 (E): CB 30.313 30.313 30.661 -0.348 RESID 97 (E): H 8.405 8.405 7.682 0.723 RESID 98 (G): N 109.638 109.638 112.170 -2.532 RESID 98 (G): CA 45.595 45.595 44.907 0.688 RESID 98 (G): H 8.444 8.444 8.583 -0.139 RESID 99 (S): N 114.657 114.657 117.036 -2.379 RESID 99 (S): HA 4.495 4.495 4.419 0.076 RESID 99 (S): CA 58.572 58.572 59.410 -0.838 RESID 99 (S): CB 63.997 63.997 63.405 0.592 RESID 99 (S): H 8.153 8.153 8.122 0.031 RESID 100 (E): N 121.768 121.768 128.068 -6.300 RESID 100 (E): HA 4.364 4.364 4.303 0.061 RESID 100 (E): CA 57.011 57.011 57.937 -0.926 RESID 100 (E): CB 30.183 30.183 30.345 -0.162 RESID 100 (E): H 8.560 8.560 8.689 -0.129 RESID 101 (S): N 115.160 115.160 109.758 5.402 RESID 101 (S): HA 4.483 4.483 3.967 0.516 RESID 101 (S): CA 58.472 58.472 58.562 -0.090 RESID 101 (S): CB 63.958 63.958 61.846 2.112 RESID 101 (S): H 8.191 8.191 8.478 -0.287 RESID 102 (Y): N 121.885 121.885 116.047 5.838 RESID 102 (Y): HA 4.582 4.582 4.309 0.273 RESID 102 (Y): CA 58.226 58.226 58.339 -0.113 RESID 102 (Y): CB 38.891 38.891 38.269 0.622 RESID 102 (Y): H 8.167 8.167 7.521 0.646 RESID 103 (E): N 121.193 121.193 120.932 0.261 RESID 103 (E): HA 4.212 4.212 4.289 -0.077 RESID 103 (E): CA 56.638 56.638 55.530 1.108 RESID 103 (E): CB 30.566 30.566 29.962 0.604 RESID 103 (E): H 8.208 8.208 7.230 0.978 RESID 104 (E): N 120.746 120.746 119.951 0.795 RESID 104 (E): HA 4.167 4.167 4.252 -0.085 RESID 104 (E): CA 57.330 57.330 56.795 0.535 RESID 104 (E): CB 30.352 30.352 30.050 0.302 RESID 104 (E): H 8.203 8.203 8.632 -0.429 RESID 105 (D): N 119.294 119.294 119.384 -0.090 RESID 105 (D): HA 5.111 5.111 4.866 0.245 RESID 105 (D): CA 51.730 51.730 50.939 0.791 RESID 105 (D): CB 40.419 40.419 41.117 -0.698 RESID 105 (D): H 8.194 8.194 7.685 0.509 RESID 106 (P): HA 4.464 4.464 4.254 0.210 RESID 106 (P): CA 62.868 62.868 61.881 0.987 RESID 106 (P): CB 32.475 32.475 32.496 -0.021 RESID 107 (Y): N 116.105 116.105 116.519 -0.414 RESID 107 (Y): HA 4.454 4.454 4.456 -0.002 RESID 107 (Y): CA 59.045 59.045 58.301 0.744 RESID 107 (Y): CB 39.683 39.683 39.106 0.577 RESID 107 (Y): H 8.214 8.214 8.135 0.079 RESID 108 (L): N 121.358 121.358 124.609 -3.251 RESID 108 (L): HA 5.462 5.462 5.117 0.345 RESID 108 (L): CA 53.489 53.489 53.962 -0.473 RESID 108 (L): CB 45.876 45.876 43.243 2.633 RESID 108 (L): H 8.594 8.594 8.748 -0.154 RESID 109 (V): N 109.428 109.428 125.035 -15.607 RESID 109 (V): HA 4.733 4.733 4.809 -0.076 RESID 109 (V): CA 58.605 58.605 59.410 -0.805 RESID 109 (V): CB 36.111 36.111 36.081 0.030 RESID 109 (V): H 8.209 8.209 9.215 -1.006 RESID 110 (V): N 120.456 120.456 126.543 -6.087 RESID 110 (V): HA 4.152 4.152 4.448 -0.296 RESID 110 (V): CA 62.909 62.909 59.318 3.591 RESID 110 (V): CB 32.103 32.103 35.686 -3.583 RESID 110 (V): H 8.769 8.769 8.277 0.492 RESID 111 (N): N 125.763 125.763 126.763 -1.000 RESID 111 (N): HA 4.145 4.145 4.867 -0.722 RESID 111 (N): CA 51.289 51.289 53.400 -2.111 RESID 111 (N): CB 39.264 39.264 38.436 0.828 RESID 111 (N): H 8.891 8.891 8.280 0.611 RESID 112 (P): HA 4.461 4.461 4.361 0.100 RESID 112 (P): CA 64.380 64.380 64.538 -0.158 RESID 112 (P): CB 32.349 32.349 32.317 0.032 RESID 113 (N): N 113.817 113.817 116.200 -2.383 RESID 113 (N): HA 4.703 4.703 4.614 0.089 RESID 113 (N): CA 53.549 53.549 53.826 -0.277 RESID 113 (N): CB 38.945 38.945 38.999 -0.054 RESID 113 (N): H 8.099 8.099 7.890 0.209 RESID 114 (Y): N 120.291 120.291 118.487 1.804 RESID 114 (Y): HA 4.442 4.442 4.389 0.053 RESID 114 (Y): CA 59.070 59.070 57.513 1.557 RESID 114 (Y): CB 39.129 39.129 38.889 0.241 RESID 114 (Y): H 7.816 7.816 7.934 -0.118 RESID 115 (L): N 124.140 124.140 123.635 0.505 RESID 115 (L): HA 4.214 4.214 4.724 -0.510 RESID 115 (L): CA 54.756 54.756 53.494 1.262 RESID 115 (L): CB 42.517 42.517 43.657 -1.140 RESID 115 (L): H 7.699 7.699 7.789 -0.090 RESID 116 (L): N 121.830 121.830 120.734 1.096 RESID 116 (L): HA 4.307 4.307 4.611 -0.304 RESID 116 (L): CA 55.142 55.142 53.889 1.253 RESID 116 (L): CB 42.574 42.574 44.540 -1.966 RESID 116 (L): H 7.831 7.831 7.871 -0.040 RESID 117 (E): N 121.586 121.586 120.402 1.184 RESID 117 (E): HA 4.342 4.342 4.513 -0.171 RESID 117 (E): CA 56.310 56.310 55.578 0.732 RESID 117 (E): CB 30.930 30.930 30.202 0.728 RESID 117 (E): H 8.182 8.182 8.392 -0.210 N HA C CA CB H RESID 7 (K): 4.451 -0.076 ----- 0.395 -0.243 0.352 RESID 8 (A): 1.063 -0.281 ----- 1.401 ----- 0.299 RESID 9 (S): -2.008 -0.507 ----- 1.065 -1.466 -0.252 RESID 10 (L): 2.405 -0.094 ----- -1.123 2.143 -0.911 RESID 11 (R): ----- ----- ----- ----- -0.400 ----- RESID 12 (L): -2.163 -0.027 ----- -1.308 0.714 0.253 RESID 13 (G): 3.241 ----- ----- -0.628 ----- 1.327 RESID 15 (S): ----- 0.009 ----- 0.655 -0.476 ----- RESID 16 (E): 0.750 0.253 ----- -0.960 1.275 -0.820 RESID 17 (Y): -0.543 0.074 ----- -0.047 0.449 0.447 RESID 18 (S): -0.545 ----- ----- ----- ----- 0.434 RESID 19 (R): -0.776 -0.007 ----- 0.356 0.222 -0.216 RESID 20 (I): -1.943 0.217 ----- 1.028 -5.640 0.068 RESID 21 (S): -1.414 ----- ----- ----- ----- -0.091 RESID 22 (N): -2.648 -0.085 ----- 0.819 0.198 -0.124 RESID 23 (L): -4.078 0.110 ----- 0.168 1.577 -0.404 RESID 24 (I): -1.780 0.114 ----- 1.087 0.964 0.720 RESID 25 (V): -1.150 -0.283 ----- 1.281 -0.256 1.117 RESID 26 (L): -3.214 0.158 ----- -0.152 0.026 -0.293 RESID 27 (H): -1.133 -0.119 ----- -0.295 -1.423 -0.413 RESID 28 (L): -2.639 -0.162 ----- 0.000 0.579 0.748 RESID 29 (R): -0.424 0.219 ----- -0.735 -0.121 0.192 RESID 30 (K): -0.019 0.053 ----- -0.173 -0.239 -0.122 RESID 31 (V): -1.704 0.173 ----- -0.941 0.163 0.097 RESID 32 (E): -0.363 -0.342 ----- 0.539 0.770 -0.239 RESID 33 (E): -3.766 0.086 ----- -0.802 0.572 -0.165 RESID 34 (E): -2.407 0.125 ----- -0.599 0.719 -0.383 RESID 35 (E): -0.480 0.199 ----- -0.181 0.658 0.220 RESID 36 (D): 3.051 0.135 ----- -0.510 0.900 0.207 RESID 37 (E): 1.257 -0.299 ----- 1.226 -1.395 0.160 RESID 38 (S): 3.513 -0.093 ----- 0.315 -0.119 -0.088 RESID 39 (A): -2.844 -0.286 ----- 1.252 1.227 -0.029 RESID 41 (K): ----- -0.452 ----- 0.587 ----- ----- RESID 42 (R): 1.691 0.136 ----- 2.366 ----- -0.003 RESID 43 (S): -1.439 -0.379 ----- 0.490 ----- 1.887 RESID 44 (E): 0.275 0.127 ----- -0.818 0.680 -1.624 RESID 45 (L): 3.871 0.420 ----- -0.104 0.429 0.796 RESID 46 (V): 1.575 0.069 ----- 1.677 ----- 0.803 RESID 47 (N): -4.184 0.043 ----- -0.140 -0.276 -0.079 RESID 48 (W): 1.120 -0.367 ----- 3.338 -1.174 0.153 RESID 49 (Y): -2.769 1.331 ----- 0.049 0.988 1.170 RESID 50 (L): -3.162 0.102 ----- -0.344 ----- -0.265 RESID 51 (K): -2.297 -0.022 ----- -0.357 -0.069 -0.051 RESID 52 (E): 1.972 -0.384 ----- -0.661 -1.118 -0.140 RESID 53 (I): -4.359 0.051 ----- -1.681 -0.521 -0.844 RESID 54 (E): 0.839 0.065 ----- -0.108 0.808 -0.889 RESID 55 (S): -1.804 0.022 ----- -0.332 -0.411 0.519 RESID 56 (E): -0.541 0.094 ----- -0.343 0.198 0.598 RESID 57 (I): -3.364 0.170 ----- 0.611 3.383 0.135 RESID 58 (D): -1.402 0.316 ----- -0.313 0.807 0.550 RESID 59 (S): -3.241 0.138 ----- 0.063 -0.549 0.008 RESID 60 (E): -2.722 0.226 ----- -0.705 -0.056 -0.065 RESID 61 (E): -0.423 0.023 ----- 0.042 0.590 -0.167 RESID 62 (E): 0.021 0.246 ----- -0.293 0.963 0.090 RESID 63 (L): 0.316 -0.113 ----- 1.531 -0.052 0.391 RESID 64 (I): -1.949 0.179 ----- 0.283 1.672 -0.445 RESID 65 (N): -0.681 0.197 ----- -0.068 0.040 -0.573 RESID 66 (K): -1.269 0.160 ----- -0.561 0.059 0.487 RESID 67 (K): 1.095 -0.090 ----- 1.110 0.459 0.305 RESID 68 (R): -2.913 0.143 ----- -0.221 ----- 0.121 RESID 69 (I): -1.348 0.108 ----- -0.076 0.017 -0.304 RESID 70 (I): -2.340 0.404 ----- -1.555 -0.457 0.068 RESID 71 (E): 0.881 0.019 ----- 0.921 -0.075 0.249 RESID 72 (K): 1.240 0.116 ----- -0.232 -0.272 0.125 RESID 73 (V): 1.051 -0.024 ----- 0.698 ----- 0.018 RESID 74 (I): ----- -0.128 ----- 0.507 ----- ----- RESID 75 (H): 0.719 0.028 ----- 1.706 0.717 0.095 RESID 76 (R): 0.973 -0.009 ----- 0.143 0.045 -0.070 RESID 77 (L): 0.572 -0.103 ----- -0.545 1.413 0.448 RESID 78 (T): 1.282 0.251 ----- -1.718 0.990 -0.121 RESID 79 (H): -4.609 0.037 ----- -0.696 0.064 0.477 RESID 80 (Y): ----- 0.490 ----- -1.452 0.569 ----- RESID 81 (D): -0.235 0.137 ----- -0.100 0.412 -0.223 RESID 82 (H): -6.730 0.130 ----- 0.542 -2.519 -1.478 RESID 83 (V): 0.799 -0.568 ----- 3.120 1.609 0.598 RESID 84 (L): -7.051 0.500 ----- -2.532 0.904 -0.603 RESID 85 (I): -8.518 -0.035 ----- -1.164 ----- -0.208 RESID 86 (E): -2.990 -0.419 ----- 0.778 -2.284 -0.030 RESID 87 (L): 1.844 0.203 ----- -0.425 0.227 0.745 RESID 88 (T): 1.080 0.136 ----- -0.848 1.325 -0.177 RESID 89 (Q): 3.919 0.302 ----- -0.714 1.472 0.280 RESID 90 (A): 2.797 -0.376 ----- 1.895 -0.271 0.750 RESID 91 (G): -5.752 ----- ----- 0.067 ----- -0.676 RESID 92 (L): 9.089 -0.338 ----- 0.003 0.372 -0.047 RESID 93 (K): -0.763 -0.129 ----- 0.498 -0.337 0.206 RESID 94 (G): 0.563 ----- ----- 0.493 ----- -0.331 RESID 95 (S): ----- -0.141 ----- 0.408 -0.036 ----- RESID 96 (T): -0.368 0.252 ----- -1.579 0.558 -0.202 RESID 97 (E): 1.478 -0.129 ----- 0.414 -0.348 0.723 RESID 98 (G): -2.532 ----- ----- 0.688 ----- -0.139 RESID 99 (S): -2.379 0.076 ----- -0.838 0.592 0.031 RESID 100 (E): -6.300 0.061 ----- -0.926 -0.162 -0.129 RESID 101 (S): 5.402 0.516 ----- -0.090 2.112 -0.287 RESID 102 (Y): 5.838 0.273 ----- -0.113 0.622 0.646 RESID 103 (E): 0.261 -0.077 ----- 1.108 0.604 0.978 RESID 104 (E): 0.795 -0.085 ----- 0.535 0.302 -0.429 RESID 105 (D): -0.090 0.245 ----- 0.791 -0.698 0.509 RESID 106 (P): ----- 0.210 ----- 0.987 -0.021 ----- RESID 107 (Y): -0.414 -0.002 ----- 0.744 0.577 0.079 RESID 108 (L): -3.251 0.345 ----- -0.473 2.633 -0.154 RESID 109 (V): -15.607 -0.076 ----- -0.805 0.030 -1.006 RESID 110 (V): -6.087 -0.296 ----- 3.591 -3.583 0.492 RESID 111 (N): -1.000 -0.722 ----- -2.111 0.828 0.611 RESID 112 (P): ----- 0.100 ----- -0.158 0.032 ----- RESID 113 (N): -2.383 0.089 ----- -0.277 -0.054 0.209 RESID 114 (Y): 1.804 0.053 ----- 1.557 0.241 -0.118 RESID 115 (L): 0.505 -0.510 ----- 1.262 -1.140 -0.090 RESID 116 (L): 1.096 -0.304 ----- 1.253 -1.966 -0.040 RESID 117 (E): 1.184 -0.171 ----- 0.732 0.728 -0.210 DATA CS_STAT_INFO N RMS: 3.259 ppm Count: 101 Average Difference: 0.788 +/- 3.177 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 111 Average Difference: -0.039 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 107 Average Difference: -0.124 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 94 Average Difference: -0.147 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 101 Average Difference: -0.062 +/- 0.539 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.260 0.187 RESID 6 (P): CA 63.227 63.227 64.409 -1.181 RESID 6 (P): CB 32.087 32.087 32.348 -0.261 RESID 7 (K): N 120.550 120.550 117.706 2.844 RESID 7 (K): HA 4.270 4.270 4.389 -0.119 RESID 7 (K): CA 56.677 56.677 56.274 0.403 RESID 7 (K): CB 33.058 33.058 32.383 0.675 RESID 7 (K): H 8.324 8.324 8.107 0.217 RESID 8 (A): N 123.879 123.879 124.288 -0.409 RESID 8 (A): HA 4.330 4.330 4.503 -0.173 RESID 8 (A): CA 52.823 52.823 51.584 1.239 RESID 8 (A): H 8.237 8.237 8.199 0.038 RESID 9 (S): N 113.817 113.817 115.370 -1.553 RESID 9 (S): HA 4.419 4.419 4.521 -0.102 RESID 9 (S): CA 58.492 58.492 58.675 -0.183 RESID 9 (S): CB 63.935 63.935 62.907 1.028 RESID 9 (S): H 8.099 8.099 8.394 -0.295 RESID 10 (L): N 123.133 123.133 120.100 3.033 RESID 10 (L): HA 4.399 4.399 4.504 -0.105 RESID 10 (L): CA 55.195 55.195 55.775 -0.580 RESID 10 (L): CB 42.714 42.714 41.699 1.015 RESID 10 (L): H 8.114 8.114 7.735 0.379 RESID 11 (R): CB 30.731 30.731 30.350 0.381 RESID 12 (L): N 122.998 122.998 119.210 3.788 RESID 12 (L): HA 4.306 4.306 4.425 -0.119 RESID 12 (L): CA 54.873 54.873 54.945 -0.072 RESID 12 (L): CB 43.704 43.704 42.379 1.325 RESID 12 (L): H 8.141 8.141 7.497 0.644 RESID 13 (G): N 111.089 111.089 106.288 4.801 RESID 13 (G): CA 44.968 44.968 45.106 -0.138 RESID 13 (G): H 8.627 8.627 8.199 0.428 RESID 15 (S): HA 4.240 4.240 4.033 0.207 RESID 15 (S): CA 61.428 61.428 62.043 -0.615 RESID 15 (S): CB 62.737 62.737 62.424 0.313 RESID 16 (E): N 122.404 122.404 120.698 1.706 RESID 16 (E): HA 4.340 4.340 4.084 0.256 RESID 16 (E): CA 58.981 58.981 58.651 0.330 RESID 16 (E): CB 30.172 30.172 28.789 1.383 RESID 16 (E): H 8.115 8.115 8.727 -0.612 RESID 17 (Y): N 118.570 118.570 121.577 -3.007 RESID 17 (Y): HA 4.293 4.293 4.065 0.228 RESID 17 (Y): CA 61.614 61.614 61.543 0.071 RESID 17 (Y): CB 38.526 38.526 38.462 0.065 RESID 17 (Y): H 8.377 8.377 7.666 0.711 RESID 18 (S): N 115.078 115.078 114.546 0.532 RESID 18 (S): H 8.494 8.494 8.350 0.144 RESID 19 (R): N 121.567 121.567 121.759 -0.192 RESID 19 (R): HA 4.112 4.112 4.081 0.031 RESID 19 (R): CA 59.757 59.757 58.492 1.265 RESID 19 (R): CB 30.477 30.477 29.650 0.827 RESID 19 (R): H 7.886 7.886 7.580 0.306 RESID 20 (I): N 118.478 118.478 119.372 -0.894 RESID 20 (I): HA 3.723 3.723 3.301 0.422 RESID 20 (I): CA 65.645 65.645 64.668 0.977 RESID 20 (I): CB 32.114 32.114 37.844 -5.730 RESID 20 (I): H 8.341 8.341 8.277 0.064 RESID 21 (S): N 113.845 113.845 114.725 -0.880 RESID 21 (S): H 8.255 8.255 7.972 0.283 RESID 22 (N): N 117.652 117.652 119.903 -2.251 RESID 22 (N): HA 4.434 4.434 4.360 0.074 RESID 22 (N): CA 56.923 56.923 55.781 1.142 RESID 22 (N): CB 38.935 38.935 38.681 0.254 RESID 22 (N): H 7.857 7.857 7.952 -0.095 RESID 23 (L): N 118.126 118.126 120.713 -2.587 RESID 23 (L): HA 4.288 4.288 4.147 0.141 RESID 23 (L): CA 58.577 58.577 58.226 0.351 RESID 23 (L): CB 42.525 42.525 41.686 0.839 RESID 23 (L): H 7.610 7.610 7.346 0.264 RESID 24 (I): N 117.736 117.736 118.729 -0.993 RESID 24 (I): HA 3.773 3.773 3.768 0.005 RESID 24 (I): CA 65.455 65.455 64.017 1.438 RESID 24 (I): CB 37.900 37.900 38.050 -0.150 RESID 24 (I): H 8.258 8.258 7.317 0.941 RESID 25 (V): N 119.556 119.556 117.845 1.711 RESID 25 (V): HA 3.402 3.402 3.691 -0.289 RESID 25 (V): CA 67.537 67.537 66.069 1.468 RESID 25 (V): CB 31.726 31.726 31.642 0.084 RESID 25 (V): H 8.409 8.409 7.209 1.200 RESID 26 (L): N 117.511 117.511 121.113 -3.602 RESID 26 (L): HA 4.032 4.032 3.954 0.078 RESID 26 (L): CA 58.304 58.304 58.382 -0.077 RESID 26 (L): CB 41.644 41.644 41.736 -0.092 RESID 26 (L): H 8.220 8.220 8.244 -0.024 RESID 27 (H): N 117.057 117.057 118.616 -1.559 RESID 27 (H): HA 4.199 4.199 4.298 -0.099 RESID 27 (H): CA 59.308 59.308 59.823 -0.515 RESID 27 (H): CB 28.652 28.652 30.913 -2.261 RESID 27 (H): H 7.864 7.864 8.449 -0.585 RESID 28 (L): N 117.549 117.549 120.758 -3.209 RESID 28 (L): HA 3.771 3.771 4.081 -0.310 RESID 28 (L): CA 57.922 57.922 58.197 -0.275 RESID 28 (L): CB 41.733 41.733 41.250 0.483 RESID 28 (L): H 8.354 8.354 7.923 0.431 RESID 29 (R): N 118.201 118.201 118.209 -0.008 RESID 29 (R): HA 4.055 4.055 4.191 -0.136 RESID 29 (R): CA 59.387 59.387 59.554 -0.167 RESID 29 (R): CB 29.812 29.812 29.977 -0.165 RESID 29 (R): H 8.385 8.385 7.879 0.506 RESID 30 (K): N 120.113 120.113 119.417 0.696 RESID 30 (K): HA 4.075 4.075 4.012 0.063 RESID 30 (K): CA 59.187 59.187 59.438 -0.251 RESID 30 (K): CB 31.976 31.976 32.315 -0.339 RESID 30 (K): H 7.555 7.555 7.408 0.147 RESID 31 (V): N 117.349 117.349 120.017 -2.668 RESID 31 (V): HA 3.606 3.606 3.439 0.167 RESID 31 (V): CA 65.902 65.902 66.776 -0.874 RESID 31 (V): CB 31.775 31.775 31.575 0.200 RESID 31 (V): H 7.879 7.879 8.091 -0.212 RESID 32 (E): N 118.505 118.505 118.522 -0.017 RESID 32 (E): HA 4.010 4.010 3.968 0.042 RESID 32 (E): CA 59.206 59.206 59.323 -0.117 RESID 32 (E): CB 29.933 29.933 28.865 1.068 RESID 32 (E): H 7.877 7.877 8.725 -0.848 RESID 33 (E): N 116.178 116.178 119.883 -3.705 RESID 33 (E): HA 4.188 4.188 4.183 0.005 RESID 33 (E): CA 58.100 58.100 58.746 -0.646 RESID 33 (E): CB 30.425 30.425 29.501 0.924 RESID 33 (E): H 7.659 7.659 7.530 0.129 RESID 34 (E): N 116.782 116.782 119.441 -2.659 RESID 34 (E): HA 4.349 4.349 4.248 0.101 RESID 34 (E): CA 57.185 57.185 57.791 -0.606 RESID 34 (E): CB 30.522 30.522 29.679 0.843 RESID 34 (E): H 7.901 7.901 8.349 -0.448 RESID 35 (E): N 117.786 117.786 118.949 -1.163 RESID 35 (E): HA 4.354 4.354 4.172 0.182 RESID 35 (E): CA 56.673 56.673 57.206 -0.533 RESID 35 (E): CB 30.065 30.065 29.876 0.189 RESID 35 (E): H 8.187 8.187 7.933 0.254 RESID 36 (D): N 118.476 118.476 116.228 2.248 RESID 36 (D): HA 4.608 4.608 4.477 0.131 RESID 36 (D): CA 55.003 55.003 55.692 -0.689 RESID 36 (D): CB 40.870 40.870 39.578 1.292 RESID 36 (D): H 8.263 8.263 8.484 -0.221 RESID 37 (E): N 118.708 118.708 115.448 3.260 RESID 37 (E): HA 4.300 4.300 4.447 -0.147 RESID 37 (E): CA 56.778 56.778 56.098 0.680 RESID 37 (E): CB 30.122 30.122 30.428 -0.306 RESID 37 (E): H 8.053 8.053 8.116 -0.063 RESID 38 (S): N 114.657 114.657 114.281 0.376 RESID 38 (S): HA 4.325 4.325 3.955 0.370 RESID 38 (S): CA 59.287 59.287 60.295 -1.008 RESID 38 (S): CB 64.076 64.076 62.393 1.683 RESID 38 (S): H 8.153 8.153 8.698 -0.545 RESID 39 (A): N 121.405 121.405 125.699 -4.294 RESID 39 (A): HA 4.501 4.501 4.464 0.037 RESID 39 (A): CA 52.096 52.096 53.193 -1.097 RESID 39 (A): CB 21.333 21.333 19.689 1.644 RESID 39 (A): H 7.611 7.611 7.730 -0.119 RESID 41 (K): HA 4.122 4.122 4.640 -0.518 RESID 41 (K): CA 56.389 56.389 55.358 1.031 RESID 42 (R): N 123.585 123.585 126.308 -2.723 RESID 42 (R): HA 4.370 4.370 3.961 0.409 RESID 42 (R): CA 61.196 61.196 59.990 1.206 RESID 42 (R): H 8.605 8.605 8.936 -0.331 RESID 43 (S): N 113.513 113.513 113.309 0.204 RESID 43 (S): HA 4.003 4.003 4.191 -0.188 RESID 43 (S): CA 61.082 61.082 61.596 -0.514 RESID 43 (S): H 10.216 10.216 8.531 1.685 RESID 44 (E): N 122.552 122.552 122.690 -0.138 RESID 44 (E): HA 4.336 4.336 4.178 0.158 RESID 44 (E): CA 58.421 58.421 59.103 -0.682 RESID 44 (E): CB 30.159 30.159 29.286 0.873 RESID 44 (E): H 6.961 6.961 8.445 -1.484 RESID 45 (L): N 123.875 123.875 119.303 4.572 RESID 45 (L): HA 4.443 4.443 3.844 0.599 RESID 45 (L): CA 58.251 58.251 57.932 0.319 RESID 45 (L): CB 42.229 42.229 41.739 0.490 RESID 45 (L): H 8.456 8.456 7.613 0.843 RESID 46 (V): N 118.478 118.478 117.461 1.017 RESID 46 (V): HA 3.585 3.585 3.478 0.107 RESID 46 (V): CA 67.395 67.395 64.905 2.490 RESID 46 (V): H 8.341 8.341 7.348 0.993 RESID 47 (N): N 115.335 115.335 120.117 -4.782 RESID 47 (N): HA 4.463 4.463 4.409 0.054 RESID 47 (N): CA 56.459 56.459 56.469 -0.010 RESID 47 (N): CB 38.343 38.343 38.269 0.074 RESID 47 (N): H 7.974 7.974 8.313 -0.339 RESID 48 (W): N 120.826 120.826 119.286 1.540 RESID 48 (W): HA 4.125 4.125 4.401 -0.276 RESID 48 (W): CA 62.008 62.008 58.997 3.011 RESID 48 (W): CB 27.510 27.510 28.130 -0.620 RESID 48 (W): H 8.547 8.547 7.939 0.608 RESID 49 (Y): N 120.317 120.317 122.932 -2.615 RESID 49 (Y): HA 4.595 4.595 3.471 1.124 RESID 49 (Y): CA 61.762 61.762 62.042 -0.280 RESID 49 (Y): CB 38.794 38.794 37.861 0.933 RESID 49 (Y): H 8.230 8.230 6.768 1.462 RESID 50 (L): N 115.041 115.041 118.328 -3.287 RESID 50 (L): HA 3.719 3.719 3.713 0.006 RESID 50 (L): CA 57.315 57.315 57.792 -0.477 RESID 50 (L): H 8.093 8.093 8.333 -0.240 RESID 51 (K): N 115.061 115.061 118.194 -3.133 RESID 51 (K): HA 4.047 4.047 4.257 -0.210 RESID 51 (K): CA 58.137 58.137 58.327 -0.190 RESID 51 (K): CB 32.007 32.007 31.453 0.554 RESID 51 (K): H 7.506 7.506 7.677 -0.171 RESID 52 (E): N 120.591 120.591 116.911 3.680 RESID 52 (E): HA 3.848 3.848 4.305 -0.457 RESID 52 (E): CA 58.143 58.143 58.340 -0.197 RESID 52 (E): CB 29.008 29.008 30.523 -1.515 RESID 52 (E): H 7.728 7.728 7.845 -0.117 RESID 53 (I): N 110.048 110.048 115.738 -5.690 RESID 53 (I): HA 4.275 4.275 4.087 0.188 RESID 53 (I): CA 60.409 60.409 63.467 -3.058 RESID 53 (I): CB 37.080 37.080 37.863 -0.783 RESID 53 (I): H 7.076 7.076 7.559 -0.483 RESID 54 (E): N 122.242 122.242 119.901 2.341 RESID 54 (E): HA 4.013 4.013 3.933 0.080 RESID 54 (E): CA 58.957 58.957 59.011 -0.055 RESID 54 (E): CB 29.393 29.393 29.113 0.280 RESID 54 (E): H 7.064 7.064 8.495 -1.431 RESID 55 (S): N 111.806 111.806 114.292 -2.486 RESID 55 (S): HA 4.267 4.267 4.363 -0.096 RESID 55 (S): CA 60.147 60.147 60.125 0.022 RESID 55 (S): CB 63.137 63.137 63.533 -0.396 RESID 55 (S): H 8.244 8.244 7.772 0.472 RESID 56 (E): N 119.222 119.222 119.666 -0.444 RESID 56 (E): HA 4.380 4.380 4.384 -0.004 RESID 56 (E): CA 56.167 56.167 56.456 -0.289 RESID 56 (E): CB 30.240 30.240 30.520 -0.280 RESID 56 (E): H 8.294 8.294 7.805 0.489 RESID 57 (I): N 119.330 119.330 122.858 -3.528 RESID 57 (I): HA 4.111 4.111 3.905 0.206 RESID 57 (I): CA 61.263 61.263 60.974 0.289 RESID 57 (I): CB 38.655 38.655 36.620 2.034 RESID 57 (I): H 7.521 7.521 7.966 -0.445 RESID 58 (D): N 123.972 123.972 127.561 -3.589 RESID 58 (D): HA 4.823 4.823 4.582 0.241 RESID 58 (D): CA 54.359 54.359 54.428 -0.069 RESID 58 (D): CB 42.306 42.306 41.848 0.458 RESID 58 (D): H 8.595 8.595 8.522 0.073 RESID 59 (S): N 111.368 111.368 116.443 -5.075 RESID 59 (S): HA 4.776 4.776 4.613 0.163 RESID 59 (S): CA 57.195 57.195 57.369 -0.174 RESID 59 (S): CB 65.948 65.948 65.041 0.907 RESID 59 (S): H 7.551 7.551 7.869 -0.318 RESID 60 (E): N 122.920 122.920 126.627 -3.707 RESID 60 (E): HA 4.079 4.079 3.914 0.165 RESID 60 (E): CA 59.547 59.547 59.973 -0.426 RESID 60 (E): CB 29.547 29.547 29.753 -0.206 RESID 60 (E): H 9.019 9.019 9.190 -0.171 RESID 61 (E): N 118.001 118.001 118.684 -0.683 RESID 61 (E): HA 4.022 4.022 4.035 -0.013 RESID 61 (E): CA 59.950 59.950 60.041 -0.091 RESID 61 (E): CB 29.410 29.410 28.811 0.599 RESID 61 (E): H 8.704 8.704 8.832 -0.128 RESID 62 (E): N 118.849 118.849 119.753 -0.904 RESID 62 (E): HA 4.289 4.289 4.048 0.241 RESID 62 (E): CA 58.636 58.636 59.526 -0.890 RESID 62 (E): CB 30.075 30.075 29.260 0.815 RESID 62 (E): H 7.863 7.863 7.498 0.365 RESID 63 (L): N 121.567 121.567 121.124 0.443 RESID 63 (L): HA 3.976 3.976 4.040 -0.064 RESID 63 (L): CA 59.050 59.050 57.883 1.167 RESID 63 (L): CB 41.601 41.601 41.922 -0.321 RESID 63 (L): H 7.886 7.886 7.741 0.145 RESID 64 (I): N 117.805 117.805 118.933 -1.128 RESID 64 (I): HA 3.701 3.701 3.568 0.133 RESID 64 (I): CA 64.525 64.525 65.758 -1.234 RESID 64 (I): CB 37.725 37.725 37.592 0.133 RESID 64 (I): H 8.076 8.076 8.350 -0.274 RESID 65 (N): N 117.976 117.976 119.102 -1.126 RESID 65 (N): HA 4.514 4.514 4.397 0.117 RESID 65 (N): CA 56.576 56.576 56.788 -0.212 RESID 65 (N): CB 38.598 38.598 38.572 0.026 RESID 65 (N): H 7.883 7.883 8.589 -0.706 RESID 66 (K): N 118.172 118.172 118.938 -0.766 RESID 66 (K): HA 4.105 4.105 4.036 0.069 RESID 66 (K): CA 58.605 58.605 59.059 -0.455 RESID 66 (K): CB 32.026 32.026 31.860 0.166 RESID 66 (K): H 8.592 8.592 8.661 -0.069 RESID 67 (K): N 120.585 120.585 119.831 0.754 RESID 67 (K): HA 3.931 3.931 3.983 -0.052 RESID 67 (K): CA 60.358 60.358 59.916 0.443 RESID 67 (K): CB 32.837 32.837 32.345 0.492 RESID 67 (K): H 8.651 8.651 7.692 0.959 RESID 68 (R): N 116.611 116.611 119.742 -3.131 RESID 68 (R): HA 4.178 4.178 4.059 0.119 RESID 68 (R): CA 59.334 59.334 59.413 -0.080 RESID 68 (R): H 8.059 8.059 8.010 0.049 RESID 69 (I): N 118.775 118.775 119.701 -0.926 RESID 69 (I): HA 3.744 3.744 3.756 -0.012 RESID 69 (I): CA 65.258 65.258 65.400 -0.142 RESID 69 (I): CB 37.850 37.850 37.951 -0.101 RESID 69 (I): H 7.921 7.921 8.430 -0.509 RESID 70 (I): N 118.478 118.478 120.881 -2.403 RESID 70 (I): HA 3.901 3.901 3.395 0.506 RESID 70 (I): CA 62.723 62.723 64.424 -1.701 RESID 70 (I): CB 37.267 37.267 37.527 -0.260 RESID 70 (I): H 8.341 8.341 8.290 0.051 RESID 71 (E): N 120.865 120.865 119.628 1.237 RESID 71 (E): HA 3.875 3.875 3.908 -0.033 RESID 71 (E): CA 60.748 60.748 59.856 0.892 RESID 71 (E): CB 29.448 29.448 29.163 0.285 RESID 71 (E): H 8.360 8.360 7.977 0.383 RESID 72 (K): N 121.132 121.132 120.215 0.917 RESID 72 (K): HA 4.256 4.256 4.096 0.160 RESID 72 (K): CA 59.631 59.631 59.987 -0.356 RESID 72 (K): CB 32.296 32.296 32.478 -0.182 RESID 72 (K): H 8.057 8.057 8.243 -0.186 RESID 73 (V): N 121.358 121.358 120.136 1.222 RESID 73 (V): HA 3.735 3.735 3.763 -0.028 RESID 73 (V): CA 67.502 67.502 66.590 0.912 RESID 73 (V): H 8.594 8.594 8.461 0.133 RESID 74 (I): HA 3.493 3.493 3.592 -0.099 RESID 74 (I): CA 66.150 66.150 65.625 0.525 RESID 75 (H): N 121.155 121.155 119.230 1.925 RESID 75 (H): HA 4.434 4.434 4.194 0.240 RESID 75 (H): CA 61.126 61.126 59.494 1.632 RESID 75 (H): CB 30.587 30.587 29.916 0.671 RESID 75 (H): H 8.372 8.372 8.643 -0.271 RESID 76 (R): N 120.709 120.709 119.079 1.630 RESID 76 (R): HA 4.141 4.141 4.060 0.081 RESID 76 (R): CA 60.100 60.100 58.915 1.185 RESID 76 (R): CB 30.298 30.298 30.429 -0.131 RESID 76 (R): H 8.426 8.426 8.260 0.166 RESID 77 (L): N 120.335 120.335 120.063 0.272 RESID 77 (L): HA 4.288 4.288 4.310 -0.022 RESID 77 (L): CA 57.960 57.960 58.724 -0.764 RESID 77 (L): CB 43.583 43.583 41.888 1.696 RESID 77 (L): H 9.153 9.153 8.438 0.715 RESID 78 (T): N 112.289 112.289 110.088 2.201 RESID 78 (T): HA 4.476 4.476 4.248 0.228 RESID 78 (T): CA 64.323 64.323 63.663 0.660 RESID 78 (T): CB 69.796 69.796 68.783 1.013 RESID 78 (T): H 7.887 7.887 7.610 0.277 RESID 79 (H): N 115.654 115.654 120.504 -4.850 RESID 79 (H): HA 4.399 4.399 4.450 -0.051 RESID 79 (H): CA 58.384 58.384 59.057 -0.673 RESID 79 (H): CB 30.484 30.484 30.445 0.039 RESID 79 (H): H 8.363 8.363 7.599 0.764 RESID 80 (Y): HA 4.725 4.725 4.367 0.358 RESID 80 (Y): CA 59.155 59.155 60.413 -1.258 RESID 80 (Y): CB 39.218 39.218 39.040 0.178 RESID 81 (D): N 115.629 115.629 119.111 -3.482 RESID 81 (D): HA 4.686 4.686 4.420 0.266 RESID 81 (D): CA 55.846 55.846 56.894 -1.048 RESID 81 (D): CB 42.154 42.154 41.294 0.860 RESID 81 (D): H 8.233 8.233 8.510 -0.277 RESID 82 (H): N 109.441 109.441 114.267 -4.826 RESID 82 (H): HA 4.507 4.507 4.156 0.351 RESID 82 (H): CA 56.966 56.966 56.796 0.170 RESID 82 (H): CB 26.129 26.129 28.482 -2.353 RESID 82 (H): H 6.706 6.706 8.128 -1.422 RESID 83 (V): N 118.767 118.767 111.614 7.153 RESID 83 (V): HA 3.601 3.601 4.149 -0.548 RESID 83 (V): CA 64.878 64.878 61.623 3.255 RESID 83 (V): CB 33.854 33.854 32.303 1.551 RESID 83 (V): H 8.199 8.199 7.730 0.469 RESID 84 (L): N 114.413 114.413 122.826 -8.413 RESID 84 (L): HA 5.165 5.165 5.232 -0.067 RESID 84 (L): CA 51.953 51.953 53.910 -1.957 RESID 84 (L): CB 43.851 43.851 43.773 0.078 RESID 84 (L): H 6.977 6.977 7.273 -0.296 RESID 85 (I): N 117.795 117.795 125.644 -7.849 RESID 85 (I): HA 4.272 4.272 4.385 -0.113 RESID 85 (I): CA 59.708 59.708 60.602 -0.894 RESID 85 (I): H 9.010 9.010 9.117 -0.107 RESID 86 (E): N 121.674 121.674 127.174 -5.500 RESID 86 (E): HA 5.032 5.032 5.133 -0.101 RESID 86 (E): CA 54.850 54.850 54.837 0.013 RESID 86 (E): CB 30.931 30.931 31.196 -0.265 RESID 86 (E): H 8.236 8.236 8.460 -0.224 RESID 87 (L): N 124.890 124.890 125.903 -1.013 RESID 87 (L): HA 4.701 4.701 4.526 0.175 RESID 87 (L): CA 54.367 54.367 54.648 -0.281 RESID 87 (L): CB 43.603 43.603 42.983 0.620 RESID 87 (L): H 9.036 9.036 8.250 0.786 RESID 88 (T): N 113.845 113.845 110.925 2.920 RESID 88 (T): HA 4.556 4.556 4.410 0.146 RESID 88 (T): CA 61.399 61.399 61.334 0.065 RESID 88 (T): CB 70.355 70.355 69.798 0.557 RESID 88 (T): H 8.255 8.255 8.252 0.003 RESID 89 (Q): N 120.872 120.872 121.085 -0.213 RESID 89 (Q): HA 4.250 4.250 4.235 0.015 RESID 89 (Q): CA 56.846 56.846 57.852 -1.006 RESID 89 (Q): CB 29.566 29.566 28.984 0.582 RESID 89 (Q): H 8.626 8.626 8.779 -0.153 RESID 90 (A): N 122.823 122.823 119.230 3.593 RESID 90 (A): HA 4.242 4.242 4.633 -0.391 RESID 90 (A): CA 53.229 53.229 51.376 1.853 RESID 90 (A): CB 19.646 19.646 20.197 -0.551 RESID 90 (A): H 8.243 8.243 7.562 0.681 RESID 91 (G): N 106.797 106.797 106.566 0.231 RESID 91 (G): CA 45.693 45.693 46.449 -0.756 RESID 91 (G): H 8.197 8.197 8.940 -0.743 RESID 92 (L): N 120.790 120.790 118.672 2.118 RESID 92 (L): HA 4.336 4.336 4.367 -0.031 RESID 92 (L): CA 55.589 55.589 55.867 -0.278 RESID 92 (L): CB 42.484 42.484 42.762 -0.278 RESID 92 (L): H 7.938 7.938 8.029 -0.091 RESID 93 (K): N 119.846 119.846 119.381 0.465 RESID 93 (K): HA 4.332 4.332 4.402 -0.070 RESID 93 (K): CA 56.653 56.653 56.296 0.357 RESID 93 (K): CB 32.891 32.891 33.757 -0.866 RESID 93 (K): H 8.239 8.239 8.311 -0.072 RESID 94 (G): N 109.005 109.005 108.929 0.076 RESID 94 (G): CA 45.580 45.580 44.592 0.988 RESID 94 (G): H 8.286 8.286 7.937 0.349 RESID 95 (S): HA 4.598 4.598 4.784 -0.186 RESID 95 (S): CA 58.289 58.289 57.869 0.420 RESID 95 (S): CB 64.031 64.031 64.424 -0.393 RESID 96 (T): N 114.649 114.649 118.405 -3.756 RESID 96 (T): HA 4.439 4.439 4.532 -0.093 RESID 96 (T): CA 61.975 61.975 62.200 -0.225 RESID 96 (T): CB 69.762 69.762 69.584 0.178 RESID 96 (T): H 8.249 8.249 8.581 -0.332 RESID 97 (E): N 122.313 122.313 121.357 0.956 RESID 97 (E): HA 4.332 4.332 4.495 -0.163 RESID 97 (E): CA 57.028 57.028 55.713 1.315 RESID 97 (E): CB 30.313 30.313 30.423 -0.110 RESID 97 (E): H 8.405 8.405 7.963 0.442 RESID 98 (G): N 109.638 109.638 113.671 -4.033 RESID 98 (G): CA 45.595 45.595 45.268 0.327 RESID 98 (G): H 8.444 8.444 8.604 -0.160 RESID 99 (S): N 114.657 114.657 116.153 -1.496 RESID 99 (S): HA 4.495 4.495 4.161 0.334 RESID 99 (S): CA 58.572 58.572 58.604 -0.032 RESID 99 (S): CB 63.997 63.997 62.187 1.810 RESID 99 (S): H 8.153 8.153 8.396 -0.243 RESID 100 (E): N 121.768 121.768 121.508 0.260 RESID 100 (E): HA 4.364 4.364 4.386 -0.022 RESID 100 (E): CA 57.011 57.011 56.556 0.455 RESID 100 (E): CB 30.183 30.183 30.424 -0.241 RESID 100 (E): H 8.560 8.560 8.431 0.129 RESID 101 (S): N 115.160 115.160 113.214 1.946 RESID 101 (S): HA 4.483 4.483 4.212 0.271 RESID 101 (S): CA 58.472 58.472 58.457 0.015 RESID 101 (S): CB 63.958 63.958 62.753 1.205 RESID 101 (S): H 8.191 8.191 8.500 -0.309 RESID 102 (Y): N 121.885 121.885 117.010 4.875 RESID 102 (Y): HA 4.582 4.582 4.596 -0.014 RESID 102 (Y): CA 58.226 58.226 58.768 -0.542 RESID 102 (Y): CB 38.891 38.891 38.511 0.380 RESID 102 (Y): H 8.167 8.167 8.143 0.024 RESID 103 (E): N 121.193 121.193 119.116 2.077 RESID 103 (E): HA 4.212 4.212 4.188 0.024 RESID 103 (E): CA 56.638 56.638 56.483 0.155 RESID 103 (E): CB 30.566 30.566 29.427 1.139 RESID 103 (E): H 8.208 8.208 7.807 0.401 RESID 104 (E): N 120.746 120.746 119.993 0.753 RESID 104 (E): HA 4.167 4.167 4.398 -0.231 RESID 104 (E): CA 57.330 57.330 54.591 2.739 RESID 104 (E): CB 30.352 30.352 32.349 -1.997 RESID 104 (E): H 8.203 8.203 7.666 0.537 RESID 105 (D): N 119.294 119.294 120.948 -1.654 RESID 105 (D): HA 5.111 5.111 5.036 0.075 RESID 105 (D): CA 51.730 51.730 52.213 -0.483 RESID 105 (D): CB 40.419 40.419 41.955 -1.536 RESID 105 (D): H 8.194 8.194 8.498 -0.304 RESID 106 (P): HA 4.464 4.464 4.445 0.019 RESID 106 (P): CA 62.868 62.868 62.272 0.596 RESID 106 (P): CB 32.475 32.475 32.368 0.107 RESID 107 (Y): N 116.105 116.105 118.141 -2.036 RESID 107 (Y): HA 4.454 4.454 4.440 0.014 RESID 107 (Y): CA 59.045 59.045 59.300 -0.255 RESID 107 (Y): CB 39.683 39.683 38.116 1.567 RESID 107 (Y): H 8.214 8.214 8.425 -0.211 RESID 108 (L): N 121.358 121.358 125.378 -4.020 RESID 108 (L): HA 5.462 5.462 4.785 0.677 RESID 108 (L): CA 53.489 53.489 54.441 -0.952 RESID 108 (L): CB 45.876 45.876 43.159 2.717 RESID 108 (L): H 8.594 8.594 8.147 0.447 RESID 109 (V): N 109.428 109.428 121.674 -12.246 RESID 109 (V): HA 4.733 4.733 4.499 0.234 RESID 109 (V): CA 58.605 58.605 60.743 -2.138 RESID 109 (V): CB 36.111 36.111 35.102 1.009 RESID 109 (V): H 8.209 8.209 8.874 -0.665 RESID 110 (V): N 120.456 120.456 123.016 -2.560 RESID 110 (V): HA 4.152 4.152 4.678 -0.526 RESID 110 (V): CA 62.909 62.909 59.260 3.649 RESID 110 (V): CB 32.103 32.103 34.999 -2.896 RESID 110 (V): H 8.769 8.769 8.424 0.345 RESID 111 (N): N 125.763 125.763 126.531 -0.768 RESID 111 (N): HA 4.145 4.145 4.904 -0.759 RESID 111 (N): CA 51.289 51.289 53.470 -2.181 RESID 111 (N): CB 39.264 39.264 38.877 0.387 RESID 111 (N): H 8.891 8.891 8.200 0.691 RESID 112 (P): HA 4.461 4.461 4.531 -0.070 RESID 112 (P): CA 64.380 64.380 64.324 0.056 RESID 112 (P): CB 32.349 32.349 31.843 0.506 RESID 113 (N): N 113.817 113.817 118.258 -4.441 RESID 113 (N): HA 4.703 4.703 4.619 0.084 RESID 113 (N): CA 53.549 53.549 52.490 1.059 RESID 113 (N): CB 38.945 38.945 38.715 0.230 RESID 113 (N): H 8.099 8.099 7.747 0.352 RESID 114 (Y): N 120.291 120.291 119.504 0.787 RESID 114 (Y): HA 4.442 4.442 4.333 0.109 RESID 114 (Y): CA 59.070 59.070 58.164 0.905 RESID 114 (Y): CB 39.129 39.129 37.751 1.378 RESID 114 (Y): H 7.816 7.816 8.261 -0.445 RESID 115 (L): N 124.140 124.140 121.284 2.856 RESID 115 (L): HA 4.214 4.214 4.954 -0.740 RESID 115 (L): CA 54.756 54.756 53.543 1.213 RESID 115 (L): CB 42.517 42.517 43.101 -0.584 RESID 115 (L): H 7.699 7.699 8.236 -0.537 RESID 116 (L): N 121.830 121.830 119.724 2.106 RESID 116 (L): HA 4.307 4.307 4.731 -0.424 RESID 116 (L): CA 55.142 55.142 55.825 -0.683 RESID 116 (L): CB 42.574 42.574 43.111 -0.537 RESID 116 (L): H 7.831 7.831 8.344 -0.513 RESID 117 (E): N 121.586 121.586 118.161 3.425 RESID 117 (E): HA 4.342 4.342 4.420 -0.078 RESID 117 (E): CA 56.310 56.310 56.735 -0.425 RESID 117 (E): CB 30.930 30.930 30.534 0.396 RESID 117 (E): H 8.182 8.182 8.267 -0.085 N HA C CA CB H RESID 7 (K): 2.844 -0.119 ----- 0.403 0.675 0.217 RESID 8 (A): -0.409 -0.173 ----- 1.239 ----- 0.038 RESID 9 (S): -1.553 -0.102 ----- -0.183 1.028 -0.295 RESID 10 (L): 3.033 -0.105 ----- -0.580 1.015 0.379 RESID 11 (R): ----- ----- ----- ----- 0.381 ----- RESID 12 (L): 3.788 -0.119 ----- -0.072 1.325 0.644 RESID 13 (G): 4.801 ----- ----- -0.138 ----- 0.428 RESID 15 (S): ----- 0.207 ----- -0.615 0.313 ----- RESID 16 (E): 1.706 0.256 ----- 0.330 1.383 -0.612 RESID 17 (Y): -3.007 0.228 ----- 0.071 0.065 0.711 RESID 18 (S): 0.532 ----- ----- ----- ----- 0.144 RESID 19 (R): -0.192 0.031 ----- 1.265 0.827 0.306 RESID 20 (I): -0.894 0.422 ----- 0.977 -5.730 0.064 RESID 21 (S): -0.880 ----- ----- ----- ----- 0.283 RESID 22 (N): -2.251 0.074 ----- 1.142 0.254 -0.095 RESID 23 (L): -2.587 0.141 ----- 0.351 0.839 0.264 RESID 24 (I): -0.993 0.005 ----- 1.438 -0.150 0.941 RESID 25 (V): 1.711 -0.289 ----- 1.468 0.084 1.200 RESID 26 (L): -3.602 0.078 ----- -0.077 -0.092 -0.024 RESID 27 (H): -1.559 -0.099 ----- -0.515 -2.261 -0.585 RESID 28 (L): -3.209 -0.310 ----- -0.275 0.483 0.431 RESID 29 (R): -0.008 -0.136 ----- -0.167 -0.165 0.506 RESID 30 (K): 0.696 0.063 ----- -0.251 -0.339 0.147 RESID 31 (V): -2.668 0.167 ----- -0.874 0.200 -0.212 RESID 32 (E): -0.017 0.042 ----- -0.117 1.068 -0.848 RESID 33 (E): -3.705 0.005 ----- -0.646 0.924 0.129 RESID 34 (E): -2.659 0.101 ----- -0.606 0.843 -0.448 RESID 35 (E): -1.163 0.182 ----- -0.533 0.189 0.254 RESID 36 (D): 2.248 0.131 ----- -0.689 1.292 -0.221 RESID 37 (E): 3.260 -0.147 ----- 0.680 -0.306 -0.063 RESID 38 (S): 0.376 0.370 ----- -1.008 1.683 -0.545 RESID 39 (A): -4.294 0.037 ----- -1.097 1.644 -0.119 RESID 41 (K): ----- -0.518 ----- 1.031 ----- ----- RESID 42 (R): -2.723 0.409 ----- 1.206 ----- -0.331 RESID 43 (S): 0.204 -0.188 ----- -0.514 ----- 1.685 RESID 44 (E): -0.138 0.158 ----- -0.682 0.873 -1.484 RESID 45 (L): 4.572 0.599 ----- 0.319 0.490 0.843 RESID 46 (V): 1.017 0.107 ----- 2.490 ----- 0.993 RESID 47 (N): -4.782 0.054 ----- -0.010 0.074 -0.339 RESID 48 (W): 1.540 -0.276 ----- 3.011 -0.620 0.608 RESID 49 (Y): -2.615 1.124 ----- -0.280 0.933 1.462 RESID 50 (L): -3.287 0.006 ----- -0.477 ----- -0.240 RESID 51 (K): -3.133 -0.210 ----- -0.190 0.554 -0.171 RESID 52 (E): 3.680 -0.457 ----- -0.197 -1.515 -0.117 RESID 53 (I): -5.690 0.188 ----- -3.058 -0.783 -0.483 RESID 54 (E): 2.341 0.080 ----- -0.055 0.280 -1.431 RESID 55 (S): -2.486 -0.096 ----- 0.022 -0.396 0.472 RESID 56 (E): -0.444 -0.004 ----- -0.289 -0.280 0.489 RESID 57 (I): -3.528 0.206 ----- 0.289 2.034 -0.445 RESID 58 (D): -3.589 0.241 ----- -0.069 0.458 0.073 RESID 59 (S): -5.075 0.163 ----- -0.174 0.907 -0.318 RESID 60 (E): -3.707 0.165 ----- -0.426 -0.206 -0.171 RESID 61 (E): -0.683 -0.013 ----- -0.091 0.599 -0.128 RESID 62 (E): -0.904 0.241 ----- -0.890 0.815 0.365 RESID 63 (L): 0.443 -0.064 ----- 1.167 -0.321 0.145 RESID 64 (I): -1.128 0.133 ----- -1.234 0.133 -0.274 RESID 65 (N): -1.126 0.117 ----- -0.212 0.026 -0.706 RESID 66 (K): -0.766 0.069 ----- -0.455 0.166 -0.069 RESID 67 (K): 0.754 -0.052 ----- 0.443 0.492 0.959 RESID 68 (R): -3.131 0.119 ----- -0.080 ----- 0.049 RESID 69 (I): -0.926 -0.012 ----- -0.142 -0.101 -0.509 RESID 70 (I): -2.403 0.506 ----- -1.701 -0.260 0.051 RESID 71 (E): 1.237 -0.033 ----- 0.892 0.285 0.383 RESID 72 (K): 0.917 0.160 ----- -0.356 -0.182 -0.186 RESID 73 (V): 1.222 -0.028 ----- 0.912 ----- 0.133 RESID 74 (I): ----- -0.099 ----- 0.525 ----- ----- RESID 75 (H): 1.925 0.240 ----- 1.632 0.671 -0.271 RESID 76 (R): 1.630 0.081 ----- 1.185 -0.131 0.166 RESID 77 (L): 0.272 -0.022 ----- -0.764 1.696 0.715 RESID 78 (T): 2.201 0.228 ----- 0.660 1.013 0.277 RESID 79 (H): -4.850 -0.051 ----- -0.673 0.039 0.764 RESID 80 (Y): ----- 0.358 ----- -1.258 0.178 ----- RESID 81 (D): -3.482 0.266 ----- -1.048 0.860 -0.277 RESID 82 (H): -4.826 0.351 ----- 0.170 -2.353 -1.422 RESID 83 (V): 7.153 -0.548 ----- 3.255 1.551 0.469 RESID 84 (L): -8.413 -0.067 ----- -1.957 0.078 -0.296 RESID 85 (I): -7.849 -0.113 ----- -0.894 ----- -0.107 RESID 86 (E): -5.500 -0.101 ----- 0.013 -0.265 -0.224 RESID 87 (L): -1.013 0.175 ----- -0.281 0.620 0.786 RESID 88 (T): 2.920 0.146 ----- 0.065 0.557 0.003 RESID 89 (Q): -0.213 0.015 ----- -1.006 0.582 -0.153 RESID 90 (A): 3.593 -0.391 ----- 1.853 -0.551 0.681 RESID 91 (G): 0.231 ----- ----- -0.756 ----- -0.743 RESID 92 (L): 2.118 -0.031 ----- -0.278 -0.278 -0.091 RESID 93 (K): 0.465 -0.070 ----- 0.357 -0.866 -0.072 RESID 94 (G): 0.076 ----- ----- 0.988 ----- 0.349 RESID 95 (S): ----- -0.186 ----- 0.420 -0.393 ----- RESID 96 (T): -3.756 -0.093 ----- -0.225 0.178 -0.332 RESID 97 (E): 0.956 -0.163 ----- 1.315 -0.110 0.442 RESID 98 (G): -4.033 ----- ----- 0.327 ----- -0.160 RESID 99 (S): -1.496 0.334 ----- -0.032 1.810 -0.243 RESID 100 (E): 0.260 -0.022 ----- 0.455 -0.241 0.129 RESID 101 (S): 1.946 0.271 ----- 0.015 1.205 -0.309 RESID 102 (Y): 4.875 -0.014 ----- -0.542 0.380 0.024 RESID 103 (E): 2.077 0.024 ----- 0.155 1.139 0.401 RESID 104 (E): 0.753 -0.231 ----- 2.739 -1.997 0.537 RESID 105 (D): -1.654 0.075 ----- -0.483 -1.536 -0.304 RESID 106 (P): ----- 0.019 ----- 0.596 0.107 ----- RESID 107 (Y): -2.036 0.014 ----- -0.255 1.567 -0.211 RESID 108 (L): -4.020 0.677 ----- -0.952 2.717 0.447 RESID 109 (V): -12.246 0.234 ----- -2.138 1.009 -0.665 RESID 110 (V): -2.560 -0.526 ----- 3.649 -2.896 0.345 RESID 111 (N): -0.768 -0.759 ----- -2.181 0.387 0.691 RESID 112 (P): ----- -0.070 ----- 0.056 0.506 ----- RESID 113 (N): -4.441 0.084 ----- 1.059 0.230 0.352 RESID 114 (Y): 0.787 0.109 ----- 0.905 1.378 -0.445 RESID 115 (L): 2.856 -0.740 ----- 1.213 -0.584 -0.537 RESID 116 (L): 2.106 -0.424 ----- -0.683 -0.537 -0.513 RESID 117 (E): 3.425 -0.078 ----- -0.425 0.396 -0.085 DATA CS_STAT_INFO N RMS: 3.160 ppm Count: 101 Average Difference: 0.748 +/- 3.086 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 111 Average Difference: -0.043 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 107 Average Difference: -0.063 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 94 Average Difference: -0.210 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 101 Average Difference: -0.044 +/- 0.547 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.442 0.005 RESID 6 (P): CA 63.227 63.227 63.080 0.147 RESID 6 (P): CB 32.087 32.087 31.853 0.234 RESID 7 (K): N 120.550 120.550 115.801 4.749 RESID 7 (K): HA 4.270 4.270 3.971 0.299 RESID 7 (K): CA 56.677 56.677 56.309 0.368 RESID 7 (K): CB 33.058 33.058 30.969 2.089 RESID 7 (K): H 8.324 8.324 8.106 0.218 RESID 8 (A): N 123.879 123.879 122.358 1.521 RESID 8 (A): HA 4.330 4.330 4.344 -0.014 RESID 8 (A): CA 52.823 52.823 53.031 -0.208 RESID 8 (A): H 8.237 8.237 8.216 0.021 RESID 9 (S): N 113.817 113.817 113.100 0.717 RESID 9 (S): HA 4.419 4.419 4.512 -0.093 RESID 9 (S): CA 58.492 58.492 58.174 0.318 RESID 9 (S): CB 63.935 63.935 64.419 -0.484 RESID 9 (S): H 8.099 8.099 7.820 0.279 RESID 10 (L): N 123.133 123.133 120.671 2.462 RESID 10 (L): HA 4.399 4.399 4.025 0.374 RESID 10 (L): CA 55.195 55.195 55.238 -0.043 RESID 10 (L): CB 42.714 42.714 39.695 3.019 RESID 10 (L): H 8.114 8.114 8.133 -0.019 RESID 11 (R): CB 30.731 30.731 30.991 -0.261 RESID 12 (L): N 122.998 122.998 116.769 6.229 RESID 12 (L): HA 4.306 4.306 4.000 0.306 RESID 12 (L): CA 54.873 54.873 56.751 -1.878 RESID 12 (L): CB 43.704 43.704 41.056 2.648 RESID 12 (L): H 8.141 8.141 8.619 -0.478 RESID 13 (G): N 111.089 111.089 105.215 5.874 RESID 13 (G): CA 44.968 44.968 44.563 0.405 RESID 13 (G): H 8.627 8.627 7.741 0.886 RESID 15 (S): HA 4.240 4.240 4.212 0.028 RESID 15 (S): CA 61.428 61.428 60.889 0.539 RESID 15 (S): CB 62.737 62.737 63.304 -0.568 RESID 16 (E): N 122.404 122.404 120.196 2.208 RESID 16 (E): HA 4.340 4.340 4.105 0.235 RESID 16 (E): CA 58.981 58.981 59.233 -0.253 RESID 16 (E): CB 30.172 30.172 29.434 0.738 RESID 16 (E): H 8.115 8.115 8.738 -0.623 RESID 17 (Y): N 118.570 118.570 120.233 -1.663 RESID 17 (Y): HA 4.293 4.293 4.313 -0.020 RESID 17 (Y): CA 61.614 61.614 60.751 0.863 RESID 17 (Y): CB 38.526 38.526 38.252 0.274 RESID 17 (Y): H 8.377 8.377 8.091 0.286 RESID 18 (S): N 115.078 115.078 114.916 0.162 RESID 18 (S): H 8.494 8.494 8.615 -0.121 RESID 19 (R): N 121.567 121.567 120.713 0.854 RESID 19 (R): HA 4.112 4.112 4.100 0.012 RESID 19 (R): CA 59.757 59.757 59.395 0.362 RESID 19 (R): CB 30.477 30.477 30.267 0.210 RESID 19 (R): H 7.886 7.886 7.802 0.084 RESID 20 (I): N 118.478 118.478 121.967 -3.489 RESID 20 (I): HA 3.723 3.723 3.474 0.249 RESID 20 (I): CA 65.645 65.645 64.206 1.439 RESID 20 (I): CB 32.114 32.114 38.008 -5.894 RESID 20 (I): H 8.341 8.341 7.899 0.442 RESID 21 (S): N 113.845 113.845 115.714 -1.869 RESID 21 (S): H 8.255 8.255 8.310 -0.055 RESID 22 (N): N 117.652 117.652 120.159 -2.507 RESID 22 (N): HA 4.434 4.434 4.458 -0.024 RESID 22 (N): CA 56.923 56.923 55.831 1.092 RESID 22 (N): CB 38.935 38.935 38.355 0.580 RESID 22 (N): H 7.857 7.857 8.430 -0.573 RESID 23 (L): N 118.126 118.126 121.102 -2.976 RESID 23 (L): HA 4.288 4.288 4.133 0.155 RESID 23 (L): CA 58.577 58.577 58.384 0.193 RESID 23 (L): CB 42.525 42.525 41.617 0.908 RESID 23 (L): H 7.610 7.610 7.384 0.226 RESID 24 (I): N 117.736 117.736 118.438 -0.702 RESID 24 (I): HA 3.773 3.773 3.642 0.131 RESID 24 (I): CA 65.455 65.455 64.085 1.371 RESID 24 (I): CB 37.900 37.900 36.462 1.438 RESID 24 (I): H 8.258 8.258 7.133 1.125 RESID 25 (V): N 119.556 119.556 119.680 -0.124 RESID 25 (V): HA 3.402 3.402 3.634 -0.232 RESID 25 (V): CA 67.537 67.537 66.289 1.248 RESID 25 (V): CB 31.726 31.726 31.004 0.722 RESID 25 (V): H 8.409 8.409 7.547 0.862 RESID 26 (L): N 117.511 117.511 119.512 -2.001 RESID 26 (L): HA 4.032 4.032 3.924 0.108 RESID 26 (L): CA 58.304 58.304 58.454 -0.150 RESID 26 (L): CB 41.644 41.644 41.605 0.039 RESID 26 (L): H 8.220 8.220 8.594 -0.374 RESID 27 (H): N 117.057 117.057 118.539 -1.482 RESID 27 (H): HA 4.199 4.199 4.358 -0.159 RESID 27 (H): CA 59.308 59.308 59.313 -0.005 RESID 27 (H): CB 28.652 28.652 31.191 -2.539 RESID 27 (H): H 7.864 7.864 8.326 -0.462 RESID 28 (L): N 117.549 117.549 120.487 -2.938 RESID 28 (L): HA 3.771 3.771 3.989 -0.218 RESID 28 (L): CA 57.922 57.922 58.150 -0.228 RESID 28 (L): CB 41.733 41.733 41.544 0.189 RESID 28 (L): H 8.354 8.354 8.361 -0.007 RESID 29 (R): N 118.201 118.201 116.958 1.243 RESID 29 (R): HA 4.055 4.055 3.949 0.106 RESID 29 (R): CA 59.387 59.387 59.222 0.165 RESID 29 (R): CB 29.812 29.812 29.551 0.261 RESID 29 (R): H 8.385 8.385 8.307 0.078 RESID 30 (K): N 120.113 120.113 120.484 -0.371 RESID 30 (K): HA 4.075 4.075 4.099 -0.024 RESID 30 (K): CA 59.187 59.187 58.462 0.724 RESID 30 (K): CB 31.976 31.976 31.991 -0.015 RESID 30 (K): H 7.555 7.555 7.426 0.129 RESID 31 (V): N 117.349 117.349 119.652 -2.303 RESID 31 (V): HA 3.606 3.606 3.513 0.093 RESID 31 (V): CA 65.902 65.902 66.504 -0.603 RESID 31 (V): CB 31.775 31.775 31.736 0.039 RESID 31 (V): H 7.879 7.879 8.104 -0.225 RESID 32 (E): N 118.505 118.505 118.825 -0.320 RESID 32 (E): HA 4.010 4.010 3.989 0.021 RESID 32 (E): CA 59.206 59.206 58.946 0.260 RESID 32 (E): CB 29.933 29.933 28.885 1.048 RESID 32 (E): H 7.877 7.877 8.659 -0.782 RESID 33 (E): N 116.178 116.178 120.050 -3.872 RESID 33 (E): HA 4.188 4.188 4.150 0.038 RESID 33 (E): CA 58.100 58.100 58.879 -0.779 RESID 33 (E): CB 30.425 30.425 29.501 0.924 RESID 33 (E): H 7.659 7.659 7.594 0.065 RESID 34 (E): N 116.782 116.782 118.833 -2.051 RESID 34 (E): HA 4.349 4.349 4.290 0.059 RESID 34 (E): CA 57.185 57.185 57.356 -0.171 RESID 34 (E): CB 30.522 30.522 29.911 0.611 RESID 34 (E): H 7.901 7.901 7.730 0.171 RESID 35 (E): N 117.786 117.786 118.773 -0.987 RESID 35 (E): HA 4.354 4.354 4.155 0.199 RESID 35 (E): CA 56.673 56.673 57.604 -0.931 RESID 35 (E): CB 30.065 30.065 29.871 0.194 RESID 35 (E): H 8.187 8.187 8.053 0.134 RESID 36 (D): N 118.476 118.476 114.326 4.150 RESID 36 (D): HA 4.608 4.608 4.337 0.271 RESID 36 (D): CA 55.003 55.003 56.094 -1.091 RESID 36 (D): CB 40.870 40.870 39.519 1.351 RESID 36 (D): H 8.263 8.263 8.414 -0.151 RESID 37 (E): N 118.708 118.708 117.566 1.142 RESID 37 (E): HA 4.300 4.300 4.307 -0.007 RESID 37 (E): CA 56.778 56.778 56.580 0.198 RESID 37 (E): CB 30.122 30.122 29.899 0.223 RESID 37 (E): H 8.053 8.053 8.441 -0.388 RESID 38 (S): N 114.657 114.657 111.773 2.884 RESID 38 (S): HA 4.325 4.325 3.956 0.369 RESID 38 (S): CA 59.287 59.287 58.597 0.690 RESID 38 (S): CB 64.076 64.076 62.911 1.165 RESID 38 (S): H 8.153 8.153 8.347 -0.194 RESID 39 (A): N 121.405 121.405 121.753 -0.348 RESID 39 (A): HA 4.501 4.501 5.056 -0.555 RESID 39 (A): CA 52.096 52.096 51.436 0.660 RESID 39 (A): CB 21.333 21.333 20.488 0.845 RESID 39 (A): H 7.611 7.611 7.725 -0.114 RESID 41 (K): HA 4.122 4.122 4.660 -0.538 RESID 41 (K): CA 56.389 56.389 54.842 1.547 RESID 42 (R): N 123.585 123.585 125.781 -2.196 RESID 42 (R): HA 4.370 4.370 3.903 0.467 RESID 42 (R): CA 61.196 61.196 60.534 0.662 RESID 42 (R): H 8.605 8.605 9.022 -0.417 RESID 43 (S): N 113.513 113.513 114.199 -0.686 RESID 43 (S): HA 4.003 4.003 4.282 -0.279 RESID 43 (S): CA 61.082 61.082 60.931 0.151 RESID 43 (S): H 10.216 10.216 8.364 1.852 RESID 44 (E): N 122.552 122.552 122.726 -0.174 RESID 44 (E): HA 4.336 4.336 4.296 0.040 RESID 44 (E): CA 58.421 58.421 58.756 -0.335 RESID 44 (E): CB 30.159 30.159 29.263 0.896 RESID 44 (E): H 6.961 6.961 8.274 -1.313 RESID 45 (L): N 123.875 123.875 120.535 3.340 RESID 45 (L): HA 4.443 4.443 4.195 0.248 RESID 45 (L): CA 58.251 58.251 58.168 0.083 RESID 45 (L): CB 42.229 42.229 42.087 0.142 RESID 45 (L): H 8.456 8.456 8.258 0.198 RESID 46 (V): N 118.478 118.478 117.432 1.046 RESID 46 (V): HA 3.585 3.585 3.508 0.077 RESID 46 (V): CA 67.395 67.395 65.377 2.017 RESID 46 (V): H 8.341 8.341 7.389 0.952 RESID 47 (N): N 115.335 115.335 119.803 -4.468 RESID 47 (N): HA 4.463 4.463 4.426 0.037 RESID 47 (N): CA 56.459 56.459 56.401 0.058 RESID 47 (N): CB 38.343 38.343 38.242 0.101 RESID 47 (N): H 7.974 7.974 7.966 0.008 RESID 48 (W): N 120.826 120.826 119.284 1.542 RESID 48 (W): HA 4.125 4.125 4.396 -0.271 RESID 48 (W): CA 62.008 62.008 58.999 3.009 RESID 48 (W): CB 27.510 27.510 28.085 -0.575 RESID 48 (W): H 8.547 8.547 7.801 0.746 RESID 49 (Y): N 120.317 120.317 122.960 -2.643 RESID 49 (Y): HA 4.595 4.595 3.326 1.269 RESID 49 (Y): CA 61.762 61.762 61.737 0.025 RESID 49 (Y): CB 38.794 38.794 37.804 0.990 RESID 49 (Y): H 8.230 8.230 6.656 1.574 RESID 50 (L): N 115.041 115.041 118.091 -3.050 RESID 50 (L): HA 3.719 3.719 3.628 0.091 RESID 50 (L): CA 57.315 57.315 57.843 -0.528 RESID 50 (L): H 8.093 8.093 8.030 0.063 RESID 51 (K): N 115.061 115.061 118.183 -3.122 RESID 51 (K): HA 4.047 4.047 4.035 0.012 RESID 51 (K): CA 58.137 58.137 59.028 -0.891 RESID 51 (K): CB 32.007 32.007 31.827 0.180 RESID 51 (K): H 7.506 7.506 7.660 -0.154 RESID 52 (E): N 120.591 120.591 117.263 3.328 RESID 52 (E): HA 3.848 3.848 4.295 -0.447 RESID 52 (E): CA 58.143 58.143 58.018 0.125 RESID 52 (E): CB 29.008 29.008 30.377 -1.369 RESID 52 (E): H 7.728 7.728 7.833 -0.105 RESID 53 (I): N 110.048 110.048 114.373 -4.325 RESID 53 (I): HA 4.275 4.275 4.278 -0.003 RESID 53 (I): CA 60.409 60.409 62.676 -2.267 RESID 53 (I): CB 37.080 37.080 37.844 -0.764 RESID 53 (I): H 7.076 7.076 7.384 -0.308 RESID 54 (E): N 122.242 122.242 121.834 0.408 RESID 54 (E): HA 4.013 4.013 3.988 0.025 RESID 54 (E): CA 58.957 58.957 59.221 -0.264 RESID 54 (E): CB 29.393 29.393 29.098 0.295 RESID 54 (E): H 7.064 7.064 8.741 -1.677 RESID 55 (S): N 111.806 111.806 114.712 -2.906 RESID 55 (S): HA 4.267 4.267 4.300 -0.033 RESID 55 (S): CA 60.147 60.147 60.536 -0.390 RESID 55 (S): CB 63.137 63.137 63.275 -0.138 RESID 55 (S): H 8.244 8.244 8.085 0.159 RESID 56 (E): N 119.222 119.222 118.376 0.846 RESID 56 (E): HA 4.380 4.380 4.392 -0.012 RESID 56 (E): CA 56.167 56.167 55.217 0.950 RESID 56 (E): CB 30.240 30.240 29.905 0.335 RESID 56 (E): H 8.294 8.294 7.576 0.718 RESID 57 (I): N 119.330 119.330 122.783 -3.453 RESID 57 (I): HA 4.111 4.111 4.020 0.091 RESID 57 (I): CA 61.263 61.263 60.359 0.903 RESID 57 (I): CB 38.655 38.655 36.475 2.180 RESID 57 (I): H 7.521 7.521 7.268 0.253 RESID 58 (D): N 123.972 123.972 127.595 -3.623 RESID 58 (D): HA 4.823 4.823 4.599 0.224 RESID 58 (D): CA 54.359 54.359 55.074 -0.715 RESID 58 (D): CB 42.306 42.306 41.706 0.600 RESID 58 (D): H 8.595 8.595 8.639 -0.044 RESID 59 (S): N 111.368 111.368 114.953 -3.585 RESID 59 (S): HA 4.776 4.776 4.697 0.079 RESID 59 (S): CA 57.195 57.195 57.445 -0.250 RESID 59 (S): CB 65.948 65.948 65.376 0.572 RESID 59 (S): H 7.551 7.551 7.759 -0.208 RESID 60 (E): N 122.920 122.920 126.648 -3.728 RESID 60 (E): HA 4.079 4.079 3.958 0.121 RESID 60 (E): CA 59.547 59.547 59.603 -0.056 RESID 60 (E): CB 29.547 29.547 28.911 0.636 RESID 60 (E): H 9.019 9.019 9.090 -0.071 RESID 61 (E): N 118.001 118.001 119.430 -1.429 RESID 61 (E): HA 4.022 4.022 4.030 -0.008 RESID 61 (E): CA 59.950 59.950 59.693 0.257 RESID 61 (E): CB 29.410 29.410 29.110 0.300 RESID 61 (E): H 8.704 8.704 8.845 -0.141 RESID 62 (E): N 118.849 118.849 118.836 0.013 RESID 62 (E): HA 4.289 4.289 4.073 0.216 RESID 62 (E): CA 58.636 58.636 59.423 -0.787 RESID 62 (E): CB 30.075 30.075 29.383 0.692 RESID 62 (E): H 7.863 7.863 8.093 -0.230 RESID 63 (L): N 121.567 121.567 121.102 0.465 RESID 63 (L): HA 3.976 3.976 4.132 -0.156 RESID 63 (L): CA 59.050 59.050 57.285 1.765 RESID 63 (L): CB 41.601 41.601 41.846 -0.245 RESID 63 (L): H 7.886 7.886 7.280 0.606 RESID 64 (I): N 117.805 117.805 120.052 -2.247 RESID 64 (I): HA 3.701 3.701 3.478 0.223 RESID 64 (I): CA 64.525 64.525 66.462 -1.937 RESID 64 (I): CB 37.725 37.725 37.573 0.152 RESID 64 (I): H 8.076 8.076 8.784 -0.708 RESID 65 (N): N 117.976 117.976 118.046 -0.070 RESID 65 (N): HA 4.514 4.514 4.354 0.160 RESID 65 (N): CA 56.576 56.576 56.770 -0.194 RESID 65 (N): CB 38.598 38.598 38.464 0.134 RESID 65 (N): H 7.883 7.883 8.495 -0.612 RESID 66 (K): N 118.172 118.172 119.843 -1.671 RESID 66 (K): HA 4.105 4.105 4.022 0.083 RESID 66 (K): CA 58.605 58.605 59.675 -1.070 RESID 66 (K): CB 32.026 32.026 32.309 -0.283 RESID 66 (K): H 8.592 8.592 8.161 0.431 RESID 67 (K): N 120.585 120.585 119.429 1.156 RESID 67 (K): HA 3.931 3.931 4.025 -0.094 RESID 67 (K): CA 60.358 60.358 59.677 0.681 RESID 67 (K): CB 32.837 32.837 32.230 0.607 RESID 67 (K): H 8.651 8.651 8.091 0.560 RESID 68 (R): N 116.611 116.611 119.686 -3.075 RESID 68 (R): HA 4.178 4.178 4.144 0.034 RESID 68 (R): CA 59.334 59.334 58.330 1.004 RESID 68 (R): H 8.059 8.059 8.127 -0.068 RESID 69 (I): N 118.775 118.775 119.832 -1.057 RESID 69 (I): HA 3.744 3.744 3.761 -0.017 RESID 69 (I): CA 65.258 65.258 65.764 -0.506 RESID 69 (I): CB 37.850 37.850 37.999 -0.149 RESID 69 (I): H 7.921 7.921 8.400 -0.479 RESID 70 (I): N 118.478 118.478 120.443 -1.965 RESID 70 (I): HA 3.901 3.901 3.532 0.369 RESID 70 (I): CA 62.723 62.723 64.098 -1.375 RESID 70 (I): CB 37.267 37.267 37.713 -0.446 RESID 70 (I): H 8.341 8.341 8.223 0.118 RESID 71 (E): N 120.865 120.865 120.436 0.429 RESID 71 (E): HA 3.875 3.875 3.949 -0.074 RESID 71 (E): CA 60.748 60.748 59.904 0.845 RESID 71 (E): CB 29.448 29.448 29.498 -0.050 RESID 71 (E): H 8.360 8.360 8.270 0.090 RESID 72 (K): N 121.132 121.132 119.739 1.393 RESID 72 (K): HA 4.256 4.256 4.089 0.167 RESID 72 (K): CA 59.631 59.631 60.002 -0.371 RESID 72 (K): CB 32.296 32.296 32.591 -0.295 RESID 72 (K): H 8.057 8.057 8.109 -0.052 RESID 73 (V): N 121.358 121.358 117.135 4.223 RESID 73 (V): HA 3.735 3.735 3.819 -0.084 RESID 73 (V): CA 67.502 67.502 66.308 1.194 RESID 73 (V): H 8.594 8.594 8.426 0.168 RESID 74 (I): HA 3.493 3.493 3.701 -0.208 RESID 74 (I): CA 66.150 66.150 65.419 0.731 RESID 75 (H): N 121.155 121.155 120.675 0.480 RESID 75 (H): HA 4.434 4.434 4.435 -0.001 RESID 75 (H): CA 61.126 61.126 59.521 1.605 RESID 75 (H): CB 30.587 30.587 30.127 0.460 RESID 75 (H): H 8.372 8.372 8.156 0.216 RESID 76 (R): N 120.709 120.709 118.738 1.971 RESID 76 (R): HA 4.141 4.141 4.282 -0.141 RESID 76 (R): CA 60.100 60.100 59.361 0.739 RESID 76 (R): CB 30.298 30.298 30.495 -0.197 RESID 76 (R): H 8.426 8.426 8.553 -0.127 RESID 77 (L): N 120.335 120.335 120.499 -0.164 RESID 77 (L): HA 4.288 4.288 4.455 -0.167 RESID 77 (L): CA 57.960 57.960 58.150 -0.190 RESID 77 (L): CB 43.583 43.583 42.354 1.229 RESID 77 (L): H 9.153 9.153 8.222 0.931 RESID 78 (T): N 112.289 112.289 107.910 4.379 RESID 78 (T): HA 4.476 4.476 4.246 0.230 RESID 78 (T): CA 64.323 64.323 63.827 0.496 RESID 78 (T): CB 69.796 69.796 69.074 0.722 RESID 78 (T): H 7.887 7.887 8.072 -0.185 RESID 79 (H): N 115.654 115.654 118.451 -2.797 RESID 79 (H): HA 4.399 4.399 4.311 0.088 RESID 79 (H): CA 58.384 58.384 57.643 0.741 RESID 79 (H): CB 30.484 30.484 31.373 -0.889 RESID 79 (H): H 8.363 8.363 7.373 0.990 RESID 80 (Y): HA 4.725 4.725 4.208 0.517 RESID 80 (Y): CA 59.155 59.155 61.051 -1.896 RESID 80 (Y): CB 39.218 39.218 38.782 0.436 RESID 81 (D): N 115.629 115.629 117.035 -1.406 RESID 81 (D): HA 4.686 4.686 4.469 0.217 RESID 81 (D): CA 55.846 55.846 56.593 -0.746 RESID 81 (D): CB 42.154 42.154 41.529 0.625 RESID 81 (D): H 8.233 8.233 8.122 0.111 RESID 82 (H): N 109.441 109.441 113.473 -4.032 RESID 82 (H): HA 4.507 4.507 4.134 0.373 RESID 82 (H): CA 56.966 56.966 56.833 0.133 RESID 82 (H): CB 26.129 26.129 28.503 -2.374 RESID 82 (H): H 6.706 6.706 8.049 -1.343 RESID 83 (V): N 118.767 118.767 118.575 0.192 RESID 83 (V): HA 3.601 3.601 4.144 -0.543 RESID 83 (V): CA 64.878 64.878 62.076 2.802 RESID 83 (V): CB 33.854 33.854 32.590 1.264 RESID 83 (V): H 8.199 8.199 7.957 0.242 RESID 84 (L): N 114.413 114.413 121.051 -6.638 RESID 84 (L): HA 5.165 5.165 4.717 0.448 RESID 84 (L): CA 51.953 51.953 53.812 -1.859 RESID 84 (L): CB 43.851 43.851 42.379 1.472 RESID 84 (L): H 6.977 6.977 7.756 -0.779 RESID 85 (I): N 117.795 117.795 125.837 -8.042 RESID 85 (I): HA 4.272 4.272 4.246 0.026 RESID 85 (I): CA 59.708 59.708 61.320 -1.612 RESID 85 (I): H 9.010 9.010 9.186 -0.176 RESID 86 (E): N 121.674 121.674 125.447 -3.773 RESID 86 (E): HA 5.032 5.032 5.479 -0.447 RESID 86 (E): CA 54.850 54.850 54.199 0.651 RESID 86 (E): CB 30.931 30.931 33.173 -2.242 RESID 86 (E): H 8.236 8.236 8.367 -0.131 RESID 87 (L): N 124.890 124.890 122.784 2.106 RESID 87 (L): HA 4.701 4.701 4.733 -0.032 RESID 87 (L): CA 54.367 54.367 53.934 0.432 RESID 87 (L): CB 43.603 43.603 43.756 -0.153 RESID 87 (L): H 9.036 9.036 8.189 0.847 RESID 88 (T): N 113.845 113.845 112.067 1.778 RESID 88 (T): HA 4.556 4.556 4.445 0.111 RESID 88 (T): CA 61.399 61.399 61.327 0.072 RESID 88 (T): CB 70.355 70.355 69.528 0.827 RESID 88 (T): H 8.255 8.255 8.192 0.063 RESID 89 (Q): N 120.872 120.872 126.886 -6.014 RESID 89 (Q): HA 4.250 4.250 3.803 0.447 RESID 89 (Q): CA 56.846 56.846 58.673 -1.827 RESID 89 (Q): CB 29.566 29.566 27.737 1.829 RESID 89 (Q): H 8.626 8.626 9.015 -0.389 RESID 90 (A): N 122.823 122.823 121.553 1.270 RESID 90 (A): HA 4.242 4.242 4.168 0.074 RESID 90 (A): CA 53.229 53.229 54.452 -1.223 RESID 90 (A): CB 19.646 19.646 18.178 1.468 RESID 90 (A): H 8.243 8.243 8.383 -0.140 RESID 91 (G): N 106.797 106.797 105.529 1.268 RESID 91 (G): CA 45.693 45.693 46.586 -0.893 RESID 91 (G): H 8.197 8.197 8.031 0.166 RESID 92 (L): N 120.790 120.790 113.809 6.981 RESID 92 (L): HA 4.336 4.336 4.743 -0.407 RESID 92 (L): CA 55.589 55.589 54.292 1.297 RESID 92 (L): CB 42.484 42.484 41.496 0.988 RESID 92 (L): H 7.938 7.938 7.253 0.685 RESID 93 (K): N 119.846 119.846 119.418 0.428 RESID 93 (K): HA 4.332 4.332 4.387 -0.055 RESID 93 (K): CA 56.653 56.653 56.689 -0.036 RESID 93 (K): CB 32.891 32.891 34.565 -1.674 RESID 93 (K): H 8.239 8.239 7.593 0.646 RESID 94 (G): N 109.005 109.005 105.368 3.637 RESID 94 (G): CA 45.580 45.580 45.117 0.463 RESID 94 (G): H 8.286 8.286 7.651 0.635 RESID 95 (S): HA 4.598 4.598 4.082 0.516 RESID 95 (S): CA 58.289 58.289 59.552 -1.263 RESID 95 (S): CB 64.031 64.031 62.963 1.068 RESID 96 (T): N 114.649 114.649 110.406 4.243 RESID 96 (T): HA 4.439 4.439 4.258 0.181 RESID 96 (T): CA 61.975 61.975 63.095 -1.120 RESID 96 (T): CB 69.762 69.762 69.250 0.512 RESID 96 (T): H 8.249 8.249 8.317 -0.068 RESID 97 (E): N 122.313 122.313 120.625 1.688 RESID 97 (E): HA 4.332 4.332 4.613 -0.281 RESID 97 (E): CA 57.028 57.028 55.762 1.266 RESID 97 (E): CB 30.313 30.313 31.693 -1.380 RESID 97 (E): H 8.405 8.405 7.921 0.484 RESID 98 (G): N 109.638 109.638 110.355 -0.717 RESID 98 (G): CA 45.595 45.595 45.039 0.556 RESID 98 (G): H 8.444 8.444 8.539 -0.095 RESID 99 (S): N 114.657 114.657 116.115 -1.458 RESID 99 (S): HA 4.495 4.495 4.015 0.480 RESID 99 (S): CA 58.572 58.572 59.280 -0.708 RESID 99 (S): CB 63.997 63.997 62.834 1.163 RESID 99 (S): H 8.153 8.153 8.588 -0.435 RESID 100 (E): N 121.768 121.768 118.804 2.964 RESID 100 (E): HA 4.364 4.364 4.644 -0.280 RESID 100 (E): CA 57.011 57.011 55.005 2.006 RESID 100 (E): CB 30.183 30.183 32.836 -2.653 RESID 100 (E): H 8.560 8.560 8.217 0.343 RESID 101 (S): N 115.160 115.160 117.153 -1.993 RESID 101 (S): HA 4.483 4.483 4.437 0.046 RESID 101 (S): CA 58.472 58.472 58.446 0.026 RESID 101 (S): CB 63.958 63.958 63.025 0.933 RESID 101 (S): H 8.191 8.191 8.886 -0.695 RESID 102 (Y): N 121.885 121.885 117.707 4.178 RESID 102 (Y): HA 4.582 4.582 4.588 -0.006 RESID 102 (Y): CA 58.226 58.226 57.409 0.817 RESID 102 (Y): CB 38.891 38.891 38.088 0.803 RESID 102 (Y): H 8.167 8.167 7.957 0.210 RESID 103 (E): N 121.193 121.193 120.696 0.497 RESID 103 (E): HA 4.212 4.212 4.105 0.107 RESID 103 (E): CA 56.638 56.638 54.709 1.929 RESID 103 (E): CB 30.566 30.566 30.054 0.512 RESID 103 (E): H 8.208 8.208 7.444 0.764 RESID 104 (E): N 120.746 120.746 119.927 0.819 RESID 104 (E): HA 4.167 4.167 4.210 -0.043 RESID 104 (E): CA 57.330 57.330 55.450 1.881 RESID 104 (E): CB 30.352 30.352 30.412 -0.060 RESID 104 (E): H 8.203 8.203 8.236 -0.033 RESID 105 (D): N 119.294 119.294 121.200 -1.906 RESID 105 (D): HA 5.111 5.111 4.698 0.413 RESID 105 (D): CA 51.730 51.730 53.240 -1.510 RESID 105 (D): CB 40.419 40.419 40.974 -0.555 RESID 105 (D): H 8.194 8.194 8.488 -0.294 RESID 106 (P): HA 4.464 4.464 4.084 0.380 RESID 106 (P): CA 62.868 62.868 62.318 0.550 RESID 106 (P): CB 32.475 32.475 32.213 0.262 RESID 107 (Y): N 116.105 116.105 116.781 -0.676 RESID 107 (Y): HA 4.454 4.454 4.471 -0.017 RESID 107 (Y): CA 59.045 59.045 58.511 0.534 RESID 107 (Y): CB 39.683 39.683 38.121 1.562 RESID 107 (Y): H 8.214 8.214 8.002 0.212 RESID 108 (L): N 121.358 121.358 124.413 -3.055 RESID 108 (L): HA 5.462 5.462 5.253 0.209 RESID 108 (L): CA 53.489 53.489 53.699 -0.210 RESID 108 (L): CB 45.876 45.876 44.562 1.314 RESID 108 (L): H 8.594 8.594 8.832 -0.238 RESID 109 (V): N 109.428 109.428 123.286 -13.858 RESID 109 (V): HA 4.733 4.733 4.928 -0.195 RESID 109 (V): CA 58.605 58.605 59.852 -1.248 RESID 109 (V): CB 36.111 36.111 36.079 0.032 RESID 109 (V): H 8.209 8.209 9.187 -0.978 RESID 110 (V): N 120.456 120.456 126.409 -5.953 RESID 110 (V): HA 4.152 4.152 4.281 -0.129 RESID 110 (V): CA 62.909 62.909 59.931 2.978 RESID 110 (V): CB 32.103 32.103 34.006 -1.903 RESID 110 (V): H 8.769 8.769 7.787 0.982 RESID 111 (N): N 125.763 125.763 126.453 -0.690 RESID 111 (N): HA 4.145 4.145 4.824 -0.679 RESID 111 (N): CA 51.289 51.289 52.263 -0.974 RESID 111 (N): CB 39.264 39.264 39.090 0.174 RESID 111 (N): H 8.891 8.891 8.173 0.718 RESID 112 (P): HA 4.461 4.461 4.387 0.074 RESID 112 (P): CA 64.380 64.380 64.315 0.065 RESID 112 (P): CB 32.349 32.349 31.871 0.478 RESID 113 (N): N 113.817 113.817 115.996 -2.179 RESID 113 (N): HA 4.703 4.703 4.639 0.064 RESID 113 (N): CA 53.549 53.549 53.226 0.323 RESID 113 (N): CB 38.945 38.945 39.102 -0.157 RESID 113 (N): H 8.099 8.099 8.220 -0.121 RESID 114 (Y): N 120.291 120.291 116.610 3.681 RESID 114 (Y): HA 4.442 4.442 4.318 0.124 RESID 114 (Y): CA 59.070 59.070 58.449 0.621 RESID 114 (Y): CB 39.129 39.129 38.486 0.643 RESID 114 (Y): H 7.816 7.816 8.078 -0.262 RESID 115 (L): N 124.140 124.140 116.742 7.398 RESID 115 (L): HA 4.214 4.214 4.570 -0.356 RESID 115 (L): CA 54.756 54.756 52.879 1.877 RESID 115 (L): CB 42.517 42.517 43.343 -0.826 RESID 115 (L): H 7.699 7.699 7.165 0.534 RESID 116 (L): N 121.830 121.830 118.939 2.891 RESID 116 (L): HA 4.307 4.307 4.597 -0.290 RESID 116 (L): CA 55.142 55.142 54.105 1.037 RESID 116 (L): CB 42.574 42.574 43.288 -0.714 RESID 116 (L): H 7.831 7.831 8.225 -0.394 RESID 117 (E): N 121.586 121.586 119.686 1.900 RESID 117 (E): HA 4.342 4.342 3.987 0.355 RESID 117 (E): CA 56.310 56.310 57.482 -1.172 RESID 117 (E): CB 30.930 30.930 29.634 1.296 RESID 117 (E): H 8.182 8.182 8.434 -0.252 N HA C CA CB H RESID 7 (K): 4.749 0.299 ----- 0.368 2.089 0.218 RESID 8 (A): 1.521 -0.014 ----- -0.208 ----- 0.021 RESID 9 (S): 0.717 -0.093 ----- 0.318 -0.484 0.279 RESID 10 (L): 2.462 0.374 ----- -0.043 3.019 -0.019 RESID 11 (R): ----- ----- ----- ----- -0.261 ----- RESID 12 (L): 6.229 0.306 ----- -1.878 2.648 -0.478 RESID 13 (G): 5.874 ----- ----- 0.405 ----- 0.886 RESID 15 (S): ----- 0.028 ----- 0.539 -0.568 ----- RESID 16 (E): 2.208 0.235 ----- -0.253 0.738 -0.623 RESID 17 (Y): -1.663 -0.020 ----- 0.863 0.274 0.286 RESID 18 (S): 0.162 ----- ----- ----- ----- -0.121 RESID 19 (R): 0.854 0.012 ----- 0.362 0.210 0.084 RESID 20 (I): -3.489 0.249 ----- 1.439 -5.894 0.442 RESID 21 (S): -1.869 ----- ----- ----- ----- -0.055 RESID 22 (N): -2.507 -0.024 ----- 1.092 0.580 -0.573 RESID 23 (L): -2.976 0.155 ----- 0.193 0.908 0.226 RESID 24 (I): -0.702 0.131 ----- 1.371 1.438 1.125 RESID 25 (V): -0.124 -0.232 ----- 1.248 0.722 0.862 RESID 26 (L): -2.001 0.108 ----- -0.150 0.039 -0.374 RESID 27 (H): -1.482 -0.159 ----- -0.005 -2.539 -0.462 RESID 28 (L): -2.938 -0.218 ----- -0.228 0.189 -0.007 RESID 29 (R): 1.243 0.106 ----- 0.165 0.261 0.078 RESID 30 (K): -0.371 -0.024 ----- 0.724 -0.015 0.129 RESID 31 (V): -2.303 0.093 ----- -0.603 0.039 -0.225 RESID 32 (E): -0.320 0.021 ----- 0.260 1.048 -0.782 RESID 33 (E): -3.872 0.038 ----- -0.779 0.924 0.065 RESID 34 (E): -2.051 0.059 ----- -0.171 0.611 0.171 RESID 35 (E): -0.987 0.199 ----- -0.931 0.194 0.134 RESID 36 (D): 4.150 0.271 ----- -1.091 1.351 -0.151 RESID 37 (E): 1.142 -0.007 ----- 0.198 0.223 -0.388 RESID 38 (S): 2.884 0.369 ----- 0.690 1.165 -0.194 RESID 39 (A): -0.348 -0.555 ----- 0.660 0.845 -0.114 RESID 41 (K): ----- -0.538 ----- 1.547 ----- ----- RESID 42 (R): -2.196 0.467 ----- 0.662 ----- -0.417 RESID 43 (S): -0.686 -0.279 ----- 0.151 ----- 1.852 RESID 44 (E): -0.174 0.040 ----- -0.335 0.896 -1.313 RESID 45 (L): 3.340 0.248 ----- 0.083 0.142 0.198 RESID 46 (V): 1.046 0.077 ----- 2.017 ----- 0.952 RESID 47 (N): -4.468 0.037 ----- 0.058 0.101 0.008 RESID 48 (W): 1.542 -0.271 ----- 3.009 -0.575 0.746 RESID 49 (Y): -2.643 1.269 ----- 0.025 0.990 1.574 RESID 50 (L): -3.050 0.091 ----- -0.528 ----- 0.063 RESID 51 (K): -3.122 0.012 ----- -0.891 0.180 -0.154 RESID 52 (E): 3.328 -0.447 ----- 0.125 -1.369 -0.105 RESID 53 (I): -4.325 -0.003 ----- -2.267 -0.764 -0.308 RESID 54 (E): 0.408 0.025 ----- -0.264 0.295 -1.677 RESID 55 (S): -2.906 -0.033 ----- -0.390 -0.138 0.159 RESID 56 (E): 0.846 -0.012 ----- 0.950 0.335 0.718 RESID 57 (I): -3.453 0.091 ----- 0.903 2.180 0.253 RESID 58 (D): -3.623 0.224 ----- -0.715 0.600 -0.044 RESID 59 (S): -3.585 0.079 ----- -0.250 0.572 -0.208 RESID 60 (E): -3.728 0.121 ----- -0.056 0.636 -0.071 RESID 61 (E): -1.429 -0.008 ----- 0.257 0.300 -0.141 RESID 62 (E): 0.013 0.216 ----- -0.787 0.692 -0.230 RESID 63 (L): 0.465 -0.156 ----- 1.765 -0.245 0.606 RESID 64 (I): -2.247 0.223 ----- -1.937 0.152 -0.708 RESID 65 (N): -0.070 0.160 ----- -0.194 0.134 -0.612 RESID 66 (K): -1.671 0.083 ----- -1.070 -0.283 0.431 RESID 67 (K): 1.156 -0.094 ----- 0.681 0.607 0.560 RESID 68 (R): -3.075 0.034 ----- 1.004 ----- -0.068 RESID 69 (I): -1.057 -0.017 ----- -0.506 -0.149 -0.479 RESID 70 (I): -1.965 0.369 ----- -1.375 -0.446 0.118 RESID 71 (E): 0.429 -0.074 ----- 0.845 -0.050 0.090 RESID 72 (K): 1.393 0.167 ----- -0.371 -0.295 -0.052 RESID 73 (V): 4.223 -0.084 ----- 1.194 ----- 0.168 RESID 74 (I): ----- -0.208 ----- 0.731 ----- ----- RESID 75 (H): 0.480 -0.001 ----- 1.605 0.460 0.216 RESID 76 (R): 1.971 -0.141 ----- 0.739 -0.197 -0.127 RESID 77 (L): -0.164 -0.167 ----- -0.190 1.229 0.931 RESID 78 (T): 4.379 0.230 ----- 0.496 0.722 -0.185 RESID 79 (H): -2.797 0.088 ----- 0.741 -0.889 0.990 RESID 80 (Y): ----- 0.517 ----- -1.896 0.436 ----- RESID 81 (D): -1.406 0.217 ----- -0.746 0.625 0.111 RESID 82 (H): -4.032 0.373 ----- 0.133 -2.374 -1.343 RESID 83 (V): 0.192 -0.543 ----- 2.802 1.264 0.242 RESID 84 (L): -6.638 0.448 ----- -1.859 1.472 -0.779 RESID 85 (I): -8.042 0.026 ----- -1.612 ----- -0.176 RESID 86 (E): -3.773 -0.447 ----- 0.651 -2.242 -0.131 RESID 87 (L): 2.106 -0.032 ----- 0.432 -0.153 0.847 RESID 88 (T): 1.778 0.111 ----- 0.072 0.827 0.063 RESID 89 (Q): -6.014 0.447 ----- -1.827 1.829 -0.389 RESID 90 (A): 1.270 0.074 ----- -1.223 1.468 -0.140 RESID 91 (G): 1.268 ----- ----- -0.893 ----- 0.166 RESID 92 (L): 6.981 -0.407 ----- 1.297 0.988 0.685 RESID 93 (K): 0.428 -0.055 ----- -0.036 -1.674 0.646 RESID 94 (G): 3.637 ----- ----- 0.463 ----- 0.635 RESID 95 (S): ----- 0.516 ----- -1.263 1.068 ----- RESID 96 (T): 4.243 0.181 ----- -1.120 0.512 -0.068 RESID 97 (E): 1.688 -0.281 ----- 1.266 -1.380 0.484 RESID 98 (G): -0.717 ----- ----- 0.556 ----- -0.095 RESID 99 (S): -1.458 0.480 ----- -0.708 1.163 -0.435 RESID 100 (E): 2.964 -0.280 ----- 2.006 -2.653 0.343 RESID 101 (S): -1.993 0.046 ----- 0.026 0.933 -0.695 RESID 102 (Y): 4.178 -0.006 ----- 0.817 0.803 0.210 RESID 103 (E): 0.497 0.107 ----- 1.929 0.512 0.764 RESID 104 (E): 0.819 -0.043 ----- 1.881 -0.060 -0.033 RESID 105 (D): -1.906 0.413 ----- -1.510 -0.555 -0.294 RESID 106 (P): ----- 0.380 ----- 0.550 0.262 ----- RESID 107 (Y): -0.676 -0.017 ----- 0.534 1.562 0.212 RESID 108 (L): -3.055 0.209 ----- -0.210 1.314 -0.238 RESID 109 (V): -13.858 -0.195 ----- -1.248 0.032 -0.978 RESID 110 (V): -5.953 -0.129 ----- 2.978 -1.903 0.982 RESID 111 (N): -0.690 -0.679 ----- -0.974 0.174 0.718 RESID 112 (P): ----- 0.074 ----- 0.065 0.478 ----- RESID 113 (N): -2.179 0.064 ----- 0.323 -0.157 -0.121 RESID 114 (Y): 3.681 0.124 ----- 0.621 0.643 -0.262 RESID 115 (L): 7.398 -0.356 ----- 1.877 -0.826 0.534 RESID 116 (L): 2.891 -0.290 ----- 1.037 -0.714 -0.394 RESID 117 (E): 1.900 0.355 ----- -1.172 1.296 -0.252 DATA CS_STAT_INFO N RMS: 3.268 ppm Count: 101 Average Difference: 0.373 +/- 3.263 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 111 Average Difference: -0.050 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 107 Average Difference: -0.151 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 94 Average Difference: -0.221 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 101 Average Difference: -0.049 +/- 0.564 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.343 0.104 RESID 6 (P): CA 63.227 63.227 63.894 -0.667 RESID 6 (P): CB 32.087 32.087 32.312 -0.225 RESID 7 (K): N 120.550 120.550 117.697 2.853 RESID 7 (K): HA 4.270 4.270 4.464 -0.194 RESID 7 (K): CA 56.677 56.677 55.084 1.593 RESID 7 (K): CB 33.058 33.058 34.238 -1.180 RESID 7 (K): H 8.324 8.324 7.518 0.806 RESID 8 (A): N 123.879 123.879 123.541 0.338 RESID 8 (A): HA 4.330 4.330 4.018 0.312 RESID 8 (A): CA 52.823 52.823 52.753 0.070 RESID 8 (A): H 8.237 8.237 8.815 -0.578 RESID 9 (S): N 113.817 113.817 114.368 -0.551 RESID 9 (S): HA 4.419 4.419 4.408 0.011 RESID 9 (S): CA 58.492 58.492 60.250 -1.758 RESID 9 (S): CB 63.935 63.935 63.920 0.015 RESID 9 (S): H 8.099 8.099 8.351 -0.252 RESID 10 (L): N 123.133 123.133 119.418 3.715 RESID 10 (L): HA 4.399 4.399 4.179 0.220 RESID 10 (L): CA 55.195 55.195 55.627 -0.432 RESID 10 (L): CB 42.714 42.714 41.536 1.178 RESID 10 (L): H 8.114 8.114 8.118 -0.004 RESID 11 (R): CB 30.731 30.731 27.769 2.962 RESID 12 (L): N 122.998 122.998 119.778 3.220 RESID 12 (L): HA 4.306 4.306 4.630 -0.324 RESID 12 (L): CA 54.873 54.873 55.249 -0.376 RESID 12 (L): CB 43.704 43.704 42.826 0.878 RESID 12 (L): H 8.141 8.141 8.020 0.121 RESID 13 (G): N 111.089 111.089 107.837 3.252 RESID 13 (G): CA 44.968 44.968 45.643 -0.675 RESID 13 (G): H 8.627 8.627 7.691 0.936 RESID 15 (S): HA 4.240 4.240 4.135 0.105 RESID 15 (S): CA 61.428 61.428 61.795 -0.367 RESID 15 (S): CB 62.737 62.737 62.849 -0.112 RESID 16 (E): N 122.404 122.404 120.728 1.676 RESID 16 (E): HA 4.340 4.340 4.004 0.336 RESID 16 (E): CA 58.981 58.981 59.167 -0.187 RESID 16 (E): CB 30.172 30.172 28.726 1.446 RESID 16 (E): H 8.115 8.115 8.547 -0.432 RESID 17 (Y): N 118.570 118.570 120.398 -1.828 RESID 17 (Y): HA 4.293 4.293 4.115 0.178 RESID 17 (Y): CA 61.614 61.614 61.162 0.452 RESID 17 (Y): CB 38.526 38.526 37.454 1.072 RESID 17 (Y): H 8.377 8.377 7.789 0.588 RESID 18 (S): N 115.078 115.078 115.352 -0.274 RESID 18 (S): H 8.494 8.494 7.953 0.541 RESID 19 (R): N 121.567 121.567 121.180 0.387 RESID 19 (R): HA 4.112 4.112 4.104 0.008 RESID 19 (R): CA 59.757 59.757 59.123 0.634 RESID 19 (R): CB 30.477 30.477 30.200 0.278 RESID 19 (R): H 7.886 7.886 7.473 0.413 RESID 20 (I): N 118.478 118.478 122.165 -3.687 RESID 20 (I): HA 3.723 3.723 3.556 0.167 RESID 20 (I): CA 65.645 65.645 63.800 1.845 RESID 20 (I): CB 32.114 32.114 38.012 -5.898 RESID 20 (I): H 8.341 8.341 8.224 0.117 RESID 21 (S): N 113.845 113.845 115.543 -1.698 RESID 21 (S): H 8.255 8.255 8.617 -0.362 RESID 22 (N): N 117.652 117.652 120.020 -2.368 RESID 22 (N): HA 4.434 4.434 4.549 -0.115 RESID 22 (N): CA 56.923 56.923 55.646 1.277 RESID 22 (N): CB 38.935 38.935 38.511 0.424 RESID 22 (N): H 7.857 7.857 8.093 -0.236 RESID 23 (L): N 118.126 118.126 120.441 -2.315 RESID 23 (L): HA 4.288 4.288 4.308 -0.020 RESID 23 (L): CA 58.577 58.577 58.516 0.061 RESID 23 (L): CB 42.525 42.525 41.556 0.970 RESID 23 (L): H 7.610 7.610 7.533 0.077 RESID 24 (I): N 117.736 117.736 118.508 -0.772 RESID 24 (I): HA 3.773 3.773 3.738 0.035 RESID 24 (I): CA 65.455 65.455 64.075 1.380 RESID 24 (I): CB 37.900 37.900 36.560 1.340 RESID 24 (I): H 8.258 8.258 7.172 1.086 RESID 25 (V): N 119.556 119.556 119.669 -0.113 RESID 25 (V): HA 3.402 3.402 3.713 -0.311 RESID 25 (V): CA 67.537 67.537 66.425 1.112 RESID 25 (V): CB 31.726 31.726 30.912 0.814 RESID 25 (V): H 8.409 8.409 7.536 0.873 RESID 26 (L): N 117.511 117.511 120.359 -2.848 RESID 26 (L): HA 4.032 4.032 3.835 0.197 RESID 26 (L): CA 58.304 58.304 58.709 -0.405 RESID 26 (L): CB 41.644 41.644 41.510 0.134 RESID 26 (L): H 8.220 8.220 8.808 -0.588 RESID 27 (H): N 117.057 117.057 118.443 -1.386 RESID 27 (H): HA 4.199 4.199 4.110 0.089 RESID 27 (H): CA 59.308 59.308 59.989 -0.680 RESID 27 (H): CB 28.652 28.652 30.651 -1.999 RESID 27 (H): H 7.864 7.864 8.401 -0.537 RESID 28 (L): N 117.549 117.549 120.262 -2.713 RESID 28 (L): HA 3.771 3.771 4.119 -0.348 RESID 28 (L): CA 57.922 57.922 58.049 -0.127 RESID 28 (L): CB 41.733 41.733 41.368 0.365 RESID 28 (L): H 8.354 8.354 8.361 -0.007 RESID 29 (R): N 118.201 118.201 118.117 0.084 RESID 29 (R): HA 4.055 4.055 3.968 0.087 RESID 29 (R): CA 59.387 59.387 59.339 0.048 RESID 29 (R): CB 29.812 29.812 29.638 0.174 RESID 29 (R): H 8.385 8.385 8.561 -0.176 RESID 30 (K): N 120.113 120.113 120.280 -0.167 RESID 30 (K): HA 4.075 4.075 4.051 0.024 RESID 30 (K): CA 59.187 59.187 59.298 -0.111 RESID 30 (K): CB 31.976 31.976 32.674 -0.698 RESID 30 (K): H 7.555 7.555 7.663 -0.108 RESID 31 (V): N 117.349 117.349 116.385 0.964 RESID 31 (V): HA 3.606 3.606 3.509 0.097 RESID 31 (V): CA 65.902 65.902 66.034 -0.132 RESID 31 (V): CB 31.775 31.775 31.440 0.335 RESID 31 (V): H 7.879 7.879 8.061 -0.182 RESID 32 (E): N 118.505 118.505 118.901 -0.396 RESID 32 (E): HA 4.010 4.010 4.130 -0.120 RESID 32 (E): CA 59.206 59.206 58.633 0.573 RESID 32 (E): CB 29.933 29.933 29.059 0.874 RESID 32 (E): H 7.877 7.877 8.475 -0.598 RESID 33 (E): N 116.178 116.178 119.489 -3.311 RESID 33 (E): HA 4.188 4.188 4.145 0.043 RESID 33 (E): CA 58.100 58.100 58.558 -0.458 RESID 33 (E): CB 30.425 30.425 29.658 0.767 RESID 33 (E): H 7.659 7.659 7.499 0.160 RESID 34 (E): N 116.782 116.782 118.656 -1.874 RESID 34 (E): HA 4.349 4.349 4.172 0.177 RESID 34 (E): CA 57.185 57.185 58.450 -1.265 RESID 34 (E): CB 30.522 30.522 30.179 0.343 RESID 34 (E): H 7.901 7.901 8.120 -0.219 RESID 35 (E): N 117.786 117.786 117.294 0.492 RESID 35 (E): HA 4.354 4.354 4.428 -0.074 RESID 35 (E): CA 56.673 56.673 56.855 -0.182 RESID 35 (E): CB 30.065 30.065 31.279 -1.214 RESID 35 (E): H 8.187 8.187 8.024 0.163 RESID 36 (D): N 118.476 118.476 115.962 2.514 RESID 36 (D): HA 4.608 4.608 4.694 -0.086 RESID 36 (D): CA 55.003 55.003 55.532 -0.529 RESID 36 (D): CB 40.870 40.870 41.085 -0.215 RESID 36 (D): H 8.263 8.263 8.150 0.113 RESID 37 (E): N 118.708 118.708 120.198 -1.490 RESID 37 (E): HA 4.300 4.300 4.255 0.045 RESID 37 (E): CA 56.778 56.778 56.971 -0.194 RESID 37 (E): CB 30.122 30.122 30.306 -0.184 RESID 37 (E): H 8.053 8.053 8.618 -0.565 RESID 38 (S): N 114.657 114.657 114.257 0.400 RESID 38 (S): HA 4.325 4.325 4.044 0.281 RESID 38 (S): CA 59.287 59.287 59.956 -0.669 RESID 38 (S): CB 64.076 64.076 62.685 1.391 RESID 38 (S): H 8.153 8.153 8.537 -0.384 RESID 39 (A): N 121.405 121.405 125.676 -4.271 RESID 39 (A): HA 4.501 4.501 4.146 0.355 RESID 39 (A): CA 52.096 52.096 52.839 -0.743 RESID 39 (A): CB 21.333 21.333 18.507 2.826 RESID 39 (A): H 7.611 7.611 8.202 -0.591 RESID 41 (K): HA 4.122 4.122 4.700 -0.578 RESID 41 (K): CA 56.389 56.389 54.702 1.687 RESID 42 (R): N 123.585 123.585 122.219 1.366 RESID 42 (R): HA 4.370 4.370 3.987 0.383 RESID 42 (R): CA 61.196 61.196 59.995 1.201 RESID 42 (R): H 8.605 8.605 9.069 -0.464 RESID 43 (S): N 113.513 113.513 115.617 -2.104 RESID 43 (S): HA 4.003 4.003 4.252 -0.249 RESID 43 (S): CA 61.082 61.082 60.846 0.236 RESID 43 (S): H 10.216 10.216 8.345 1.871 RESID 44 (E): N 122.552 122.552 122.781 -0.229 RESID 44 (E): HA 4.336 4.336 4.271 0.065 RESID 44 (E): CA 58.421 58.421 58.994 -0.573 RESID 44 (E): CB 30.159 30.159 29.036 1.123 RESID 44 (E): H 6.961 6.961 8.219 -1.258 RESID 45 (L): N 123.875 123.875 119.967 3.908 RESID 45 (L): HA 4.443 4.443 4.265 0.178 RESID 45 (L): CA 58.251 58.251 58.081 0.170 RESID 45 (L): CB 42.229 42.229 41.474 0.755 RESID 45 (L): H 8.456 8.456 7.986 0.470 RESID 46 (V): N 118.478 118.478 118.296 0.182 RESID 46 (V): HA 3.585 3.585 3.505 0.080 RESID 46 (V): CA 67.395 67.395 66.564 0.831 RESID 46 (V): H 8.341 8.341 7.960 0.381 RESID 47 (N): N 115.335 115.335 119.461 -4.126 RESID 47 (N): HA 4.463 4.463 4.418 0.045 RESID 47 (N): CA 56.459 56.459 56.365 0.094 RESID 47 (N): CB 38.343 38.343 38.367 -0.024 RESID 47 (N): H 7.974 7.974 8.237 -0.263 RESID 48 (W): N 120.826 120.826 119.476 1.350 RESID 48 (W): HA 4.125 4.125 4.425 -0.300 RESID 48 (W): CA 62.008 62.008 59.200 2.808 RESID 48 (W): CB 27.510 27.510 28.046 -0.536 RESID 48 (W): H 8.547 8.547 7.869 0.678 RESID 49 (Y): N 120.317 120.317 122.855 -2.538 RESID 49 (Y): HA 4.595 4.595 3.369 1.226 RESID 49 (Y): CA 61.762 61.762 61.502 0.260 RESID 49 (Y): CB 38.794 38.794 37.892 0.902 RESID 49 (Y): H 8.230 8.230 6.764 1.466 RESID 50 (L): N 115.041 115.041 118.417 -3.376 RESID 50 (L): HA 3.719 3.719 3.631 0.088 RESID 50 (L): CA 57.315 57.315 57.731 -0.416 RESID 50 (L): H 8.093 8.093 8.561 -0.468 RESID 51 (K): N 115.061 115.061 118.433 -3.372 RESID 51 (K): HA 4.047 4.047 4.265 -0.218 RESID 51 (K): CA 58.137 58.137 58.703 -0.566 RESID 51 (K): CB 32.007 32.007 31.877 0.130 RESID 51 (K): H 7.506 7.506 7.604 -0.098 RESID 52 (E): N 120.591 120.591 117.663 2.928 RESID 52 (E): HA 3.848 3.848 4.242 -0.394 RESID 52 (E): CA 58.143 58.143 57.694 0.449 RESID 52 (E): CB 29.008 29.008 29.915 -0.907 RESID 52 (E): H 7.728 7.728 7.583 0.145 RESID 53 (I): N 110.048 110.048 115.095 -5.047 RESID 53 (I): HA 4.275 4.275 4.098 0.177 RESID 53 (I): CA 60.409 60.409 63.020 -2.611 RESID 53 (I): CB 37.080 37.080 37.739 -0.659 RESID 53 (I): H 7.076 7.076 7.978 -0.902 RESID 54 (E): N 122.242 122.242 120.444 1.798 RESID 54 (E): HA 4.013 4.013 3.944 0.069 RESID 54 (E): CA 58.957 58.957 59.091 -0.134 RESID 54 (E): CB 29.393 29.393 28.952 0.441 RESID 54 (E): H 7.064 7.064 8.184 -1.120 RESID 55 (S): N 111.806 111.806 113.844 -2.038 RESID 55 (S): HA 4.267 4.267 4.342 -0.075 RESID 55 (S): CA 60.147 60.147 60.111 0.036 RESID 55 (S): CB 63.137 63.137 63.546 -0.409 RESID 55 (S): H 8.244 8.244 7.825 0.419 RESID 56 (E): N 119.222 119.222 120.498 -1.276 RESID 56 (E): HA 4.380 4.380 4.363 0.017 RESID 56 (E): CA 56.167 56.167 56.804 -0.637 RESID 56 (E): CB 30.240 30.240 30.425 -0.185 RESID 56 (E): H 8.294 8.294 7.782 0.512 RESID 57 (I): N 119.330 119.330 121.811 -2.481 RESID 57 (I): HA 4.111 4.111 4.033 0.078 RESID 57 (I): CA 61.263 61.263 59.845 1.418 RESID 57 (I): CB 38.655 38.655 35.544 3.111 RESID 57 (I): H 7.521 7.521 7.770 -0.249 RESID 58 (D): N 123.972 123.972 126.167 -2.195 RESID 58 (D): HA 4.823 4.823 4.598 0.225 RESID 58 (D): CA 54.359 54.359 54.334 0.025 RESID 58 (D): CB 42.306 42.306 42.182 0.124 RESID 58 (D): H 8.595 8.595 8.236 0.359 RESID 59 (S): N 111.368 111.368 115.087 -3.719 RESID 59 (S): HA 4.776 4.776 4.659 0.117 RESID 59 (S): CA 57.195 57.195 57.514 -0.319 RESID 59 (S): CB 65.948 65.948 65.732 0.216 RESID 59 (S): H 7.551 7.551 7.853 -0.302 RESID 60 (E): N 122.920 122.920 125.590 -2.670 RESID 60 (E): HA 4.079 4.079 3.948 0.131 RESID 60 (E): CA 59.547 59.547 60.030 -0.483 RESID 60 (E): CB 29.547 29.547 29.435 0.112 RESID 60 (E): H 9.019 9.019 9.130 -0.111 RESID 61 (E): N 118.001 118.001 118.269 -0.268 RESID 61 (E): HA 4.022 4.022 3.971 0.051 RESID 61 (E): CA 59.950 59.950 59.489 0.461 RESID 61 (E): CB 29.410 29.410 29.086 0.324 RESID 61 (E): H 8.704 8.704 8.846 -0.142 RESID 62 (E): N 118.849 118.849 119.152 -0.303 RESID 62 (E): HA 4.289 4.289 4.071 0.218 RESID 62 (E): CA 58.636 58.636 58.843 -0.207 RESID 62 (E): CB 30.075 30.075 29.274 0.801 RESID 62 (E): H 7.863 7.863 7.685 0.178 RESID 63 (L): N 121.567 121.567 122.082 -0.515 RESID 63 (L): HA 3.976 3.976 3.995 -0.019 RESID 63 (L): CA 59.050 59.050 57.713 1.337 RESID 63 (L): CB 41.601 41.601 41.737 -0.136 RESID 63 (L): H 7.886 7.886 7.307 0.579 RESID 64 (I): N 117.805 117.805 118.665 -0.860 RESID 64 (I): HA 3.701 3.701 3.467 0.234 RESID 64 (I): CA 64.525 64.525 65.902 -1.377 RESID 64 (I): CB 37.725 37.725 37.384 0.341 RESID 64 (I): H 8.076 8.076 8.819 -0.743 RESID 65 (N): N 117.976 117.976 118.135 -0.159 RESID 65 (N): HA 4.514 4.514 4.402 0.112 RESID 65 (N): CA 56.576 56.576 56.373 0.203 RESID 65 (N): CB 38.598 38.598 38.429 0.169 RESID 65 (N): H 7.883 7.883 8.008 -0.125 RESID 66 (K): N 118.172 118.172 120.995 -2.823 RESID 66 (K): HA 4.105 4.105 3.966 0.139 RESID 66 (K): CA 58.605 58.605 59.361 -0.756 RESID 66 (K): CB 32.026 32.026 32.149 -0.123 RESID 66 (K): H 8.592 8.592 8.223 0.369 RESID 67 (K): N 120.585 120.585 118.740 1.845 RESID 67 (K): HA 3.931 3.931 4.022 -0.091 RESID 67 (K): CA 60.358 60.358 59.646 0.712 RESID 67 (K): CB 32.837 32.837 32.239 0.598 RESID 67 (K): H 8.651 8.651 8.453 0.198 RESID 68 (R): N 116.611 116.611 119.867 -3.256 RESID 68 (R): HA 4.178 4.178 4.123 0.055 RESID 68 (R): CA 59.334 59.334 58.362 0.972 RESID 68 (R): H 8.059 8.059 7.559 0.500 RESID 69 (I): N 118.775 118.775 120.049 -1.274 RESID 69 (I): HA 3.744 3.744 3.806 -0.062 RESID 69 (I): CA 65.258 65.258 63.069 2.189 RESID 69 (I): CB 37.850 37.850 36.785 1.065 RESID 69 (I): H 7.921 7.921 8.321 -0.400 RESID 70 (I): N 118.478 118.478 120.784 -2.306 RESID 70 (I): HA 3.901 3.901 3.551 0.350 RESID 70 (I): CA 62.723 62.723 64.597 -1.874 RESID 70 (I): CB 37.267 37.267 37.871 -0.604 RESID 70 (I): H 8.341 8.341 8.469 -0.128 RESID 71 (E): N 120.865 120.865 119.300 1.565 RESID 71 (E): HA 3.875 3.875 3.998 -0.123 RESID 71 (E): CA 60.748 60.748 59.403 1.345 RESID 71 (E): CB 29.448 29.448 29.521 -0.073 RESID 71 (E): H 8.360 8.360 7.990 0.370 RESID 72 (K): N 121.132 121.132 120.977 0.155 RESID 72 (K): HA 4.256 4.256 4.097 0.159 RESID 72 (K): CA 59.631 59.631 60.000 -0.369 RESID 72 (K): CB 32.296 32.296 32.471 -0.175 RESID 72 (K): H 8.057 8.057 7.868 0.189 RESID 73 (V): N 121.358 121.358 116.683 4.675 RESID 73 (V): HA 3.735 3.735 3.851 -0.116 RESID 73 (V): CA 67.502 67.502 66.089 1.413 RESID 73 (V): H 8.594 8.594 8.179 0.415 RESID 74 (I): HA 3.493 3.493 3.656 -0.163 RESID 74 (I): CA 66.150 66.150 65.535 0.615 RESID 75 (H): N 121.155 121.155 120.679 0.476 RESID 75 (H): HA 4.434 4.434 4.425 0.009 RESID 75 (H): CA 61.126 61.126 59.293 1.833 RESID 75 (H): CB 30.587 30.587 29.980 0.607 RESID 75 (H): H 8.372 8.372 8.683 -0.311 RESID 76 (R): N 120.709 120.709 118.920 1.789 RESID 76 (R): HA 4.141 4.141 4.251 -0.110 RESID 76 (R): CA 60.100 60.100 59.240 0.860 RESID 76 (R): CB 30.298 30.298 30.445 -0.147 RESID 76 (R): H 8.426 8.426 8.155 0.271 RESID 77 (L): N 120.335 120.335 119.981 0.354 RESID 77 (L): HA 4.288 4.288 4.224 0.064 RESID 77 (L): CA 57.960 57.960 58.148 -0.188 RESID 77 (L): CB 43.583 43.583 42.377 1.206 RESID 77 (L): H 9.153 9.153 8.589 0.564 RESID 78 (T): N 112.289 112.289 107.812 4.477 RESID 78 (T): HA 4.476 4.476 4.275 0.201 RESID 78 (T): CA 64.323 64.323 63.734 0.589 RESID 78 (T): CB 69.796 69.796 68.789 1.007 RESID 78 (T): H 7.887 7.887 8.260 -0.373 RESID 79 (H): N 115.654 115.654 118.035 -2.381 RESID 79 (H): HA 4.399 4.399 4.229 0.170 RESID 79 (H): CA 58.384 58.384 57.548 0.836 RESID 79 (H): CB 30.484 30.484 30.826 -0.342 RESID 79 (H): H 8.363 8.363 7.341 1.022 RESID 80 (Y): HA 4.725 4.725 4.273 0.452 RESID 80 (Y): CA 59.155 59.155 61.010 -1.855 RESID 80 (Y): CB 39.218 39.218 38.604 0.614 RESID 81 (D): N 115.629 115.629 117.144 -1.515 RESID 81 (D): HA 4.686 4.686 4.410 0.276 RESID 81 (D): CA 55.846 55.846 56.780 -0.934 RESID 81 (D): CB 42.154 42.154 41.440 0.715 RESID 81 (D): H 8.233 8.233 7.994 0.239 RESID 82 (H): N 109.441 109.441 115.648 -6.207 RESID 82 (H): HA 4.507 4.507 4.341 0.166 RESID 82 (H): CA 56.966 56.966 56.424 0.542 RESID 82 (H): CB 26.129 26.129 28.259 -2.130 RESID 82 (H): H 6.706 6.706 8.002 -1.296 RESID 83 (V): N 118.767 118.767 118.855 -0.088 RESID 83 (V): HA 3.601 3.601 4.208 -0.607 RESID 83 (V): CA 64.878 64.878 61.896 2.982 RESID 83 (V): CB 33.854 33.854 31.683 2.171 RESID 83 (V): H 8.199 8.199 7.784 0.415 RESID 84 (L): N 114.413 114.413 117.008 -2.595 RESID 84 (L): HA 5.165 5.165 4.992 0.173 RESID 84 (L): CA 51.953 51.953 54.117 -2.164 RESID 84 (L): CB 43.851 43.851 43.062 0.789 RESID 84 (L): H 6.977 6.977 7.430 -0.453 RESID 85 (I): N 117.795 117.795 122.384 -4.589 RESID 85 (I): HA 4.272 4.272 4.469 -0.197 RESID 85 (I): CA 59.708 59.708 60.754 -1.046 RESID 85 (I): H 9.010 9.010 9.099 -0.089 RESID 86 (E): N 121.674 121.674 125.554 -3.880 RESID 86 (E): HA 5.032 5.032 5.525 -0.493 RESID 86 (E): CA 54.850 54.850 54.632 0.218 RESID 86 (E): CB 30.931 30.931 33.082 -2.151 RESID 86 (E): H 8.236 8.236 8.363 -0.127 RESID 87 (L): N 124.890 124.890 122.898 1.992 RESID 87 (L): HA 4.701 4.701 4.906 -0.205 RESID 87 (L): CA 54.367 54.367 54.132 0.235 RESID 87 (L): CB 43.603 43.603 43.097 0.506 RESID 87 (L): H 9.036 9.036 8.442 0.594 RESID 88 (T): N 113.845 113.845 110.982 2.863 RESID 88 (T): HA 4.556 4.556 4.378 0.178 RESID 88 (T): CA 61.399 61.399 61.614 -0.214 RESID 88 (T): CB 70.355 70.355 69.803 0.552 RESID 88 (T): H 8.255 8.255 8.044 0.210 RESID 89 (Q): N 120.872 120.872 116.818 4.054 RESID 89 (Q): HA 4.250 4.250 4.307 -0.057 RESID 89 (Q): CA 56.846 56.846 56.798 0.048 RESID 89 (Q): CB 29.566 29.566 29.521 0.045 RESID 89 (Q): H 8.626 8.626 8.513 0.113 RESID 90 (A): N 122.823 122.823 121.542 1.281 RESID 90 (A): HA 4.242 4.242 4.674 -0.432 RESID 90 (A): CA 53.229 53.229 52.822 0.407 RESID 90 (A): CB 19.646 19.646 19.445 0.202 RESID 90 (A): H 8.243 8.243 7.974 0.269 RESID 91 (G): N 106.797 106.797 108.291 -1.494 RESID 91 (G): CA 45.693 45.693 46.651 -0.958 RESID 91 (G): H 8.197 8.197 8.615 -0.418 RESID 92 (L): N 120.790 120.790 120.082 0.708 RESID 92 (L): HA 4.336 4.336 4.064 0.272 RESID 92 (L): CA 55.589 55.589 57.107 -1.518 RESID 92 (L): CB 42.484 42.484 41.543 0.941 RESID 92 (L): H 7.938 7.938 7.654 0.284 RESID 93 (K): N 119.846 119.846 118.757 1.089 RESID 93 (K): HA 4.332 4.332 4.326 0.006 RESID 93 (K): CA 56.653 56.653 56.556 0.097 RESID 93 (K): CB 32.891 32.891 33.878 -0.987 RESID 93 (K): H 8.239 8.239 7.858 0.381 RESID 94 (G): N 109.005 109.005 107.612 1.393 RESID 94 (G): CA 45.580 45.580 44.693 0.887 RESID 94 (G): H 8.286 8.286 7.963 0.323 RESID 95 (S): HA 4.598 4.598 4.614 -0.016 RESID 95 (S): CA 58.289 58.289 59.402 -1.113 RESID 95 (S): CB 64.031 64.031 63.569 0.462 RESID 96 (T): N 114.649 114.649 115.732 -1.083 RESID 96 (T): HA 4.439 4.439 4.555 -0.116 RESID 96 (T): CA 61.975 61.975 61.042 0.933 RESID 96 (T): CB 69.762 69.762 70.873 -1.111 RESID 96 (T): H 8.249 8.249 8.275 -0.026 RESID 97 (E): N 122.313 122.313 122.975 -0.662 RESID 97 (E): HA 4.332 4.332 4.080 0.252 RESID 97 (E): CA 57.028 57.028 57.247 -0.219 RESID 97 (E): CB 30.313 30.313 29.351 0.962 RESID 97 (E): H 8.405 8.405 8.681 -0.276 RESID 98 (G): N 109.638 109.638 110.234 -0.596 RESID 98 (G): CA 45.595 45.595 44.542 1.053 RESID 98 (G): H 8.444 8.444 8.068 0.376 RESID 99 (S): N 114.657 114.657 116.745 -2.088 RESID 99 (S): HA 4.495 4.495 4.684 -0.189 RESID 99 (S): CA 58.572 58.572 57.783 0.789 RESID 99 (S): CB 63.997 63.997 65.362 -1.365 RESID 99 (S): H 8.153 8.153 8.376 -0.223 RESID 100 (E): N 121.768 121.768 124.741 -2.973 RESID 100 (E): HA 4.364 4.364 4.569 -0.205 RESID 100 (E): CA 57.011 57.011 55.583 1.428 RESID 100 (E): CB 30.183 30.183 30.799 -0.616 RESID 100 (E): H 8.560 8.560 8.685 -0.125 RESID 101 (S): N 115.160 115.160 119.863 -4.703 RESID 101 (S): HA 4.483 4.483 4.494 -0.011 RESID 101 (S): CA 58.472 58.472 60.030 -1.558 RESID 101 (S): CB 63.958 63.958 63.673 0.285 RESID 101 (S): H 8.191 8.191 9.067 -0.876 RESID 102 (Y): N 121.885 121.885 121.417 0.468 RESID 102 (Y): HA 4.582 4.582 4.452 0.130 RESID 102 (Y): CA 58.226 58.226 59.227 -1.002 RESID 102 (Y): CB 38.891 38.891 37.759 1.132 RESID 102 (Y): H 8.167 8.167 8.517 -0.350 RESID 103 (E): N 121.193 121.193 118.181 3.012 RESID 103 (E): HA 4.212 4.212 3.658 0.554 RESID 103 (E): CA 56.638 56.638 57.020 -0.382 RESID 103 (E): CB 30.566 30.566 28.973 1.593 RESID 103 (E): H 8.208 8.208 8.234 -0.026 RESID 104 (E): N 120.746 120.746 117.694 3.052 RESID 104 (E): HA 4.167 4.167 3.969 0.198 RESID 104 (E): CA 57.330 57.330 56.889 0.441 RESID 104 (E): CB 30.352 30.352 29.721 0.631 RESID 104 (E): H 8.203 8.203 7.521 0.682 RESID 105 (D): N 119.294 119.294 121.822 -2.528 RESID 105 (D): HA 5.111 5.111 4.553 0.558 RESID 105 (D): CA 51.730 51.730 53.623 -1.893 RESID 105 (D): CB 40.419 40.419 41.267 -0.849 RESID 105 (D): H 8.194 8.194 8.353 -0.159 RESID 106 (P): HA 4.464 4.464 4.144 0.320 RESID 106 (P): CA 62.868 62.868 62.694 0.174 RESID 106 (P): CB 32.475 32.475 32.578 -0.103 RESID 107 (Y): N 116.105 116.105 116.409 -0.304 RESID 107 (Y): HA 4.454 4.454 4.331 0.123 RESID 107 (Y): CA 59.045 59.045 59.914 -0.869 RESID 107 (Y): CB 39.683 39.683 38.512 1.171 RESID 107 (Y): H 8.214 8.214 8.409 -0.195 RESID 108 (L): N 121.358 121.358 125.126 -3.768 RESID 108 (L): HA 5.462 5.462 5.215 0.247 RESID 108 (L): CA 53.489 53.489 53.858 -0.369 RESID 108 (L): CB 45.876 45.876 45.455 0.421 RESID 108 (L): H 8.594 8.594 8.237 0.357 RESID 109 (V): N 109.428 109.428 124.301 -14.873 RESID 109 (V): HA 4.733 4.733 4.528 0.205 RESID 109 (V): CA 58.605 58.605 60.361 -1.756 RESID 109 (V): CB 36.111 36.111 36.221 -0.110 RESID 109 (V): H 8.209 8.209 9.014 -0.805 RESID 110 (V): N 120.456 120.456 125.794 -5.338 RESID 110 (V): HA 4.152 4.152 4.277 -0.125 RESID 110 (V): CA 62.909 62.909 59.880 3.030 RESID 110 (V): CB 32.103 32.103 33.788 -1.685 RESID 110 (V): H 8.769 8.769 8.366 0.403 RESID 111 (N): N 125.763 125.763 128.014 -2.251 RESID 111 (N): HA 4.145 4.145 4.858 -0.713 RESID 111 (N): CA 51.289 51.289 51.795 -0.506 RESID 111 (N): CB 39.264 39.264 39.140 0.124 RESID 111 (N): H 8.891 8.891 8.180 0.711 RESID 112 (P): HA 4.461 4.461 4.336 0.125 RESID 112 (P): CA 64.380 64.380 64.514 -0.134 RESID 112 (P): CB 32.349 32.349 31.973 0.376 RESID 113 (N): N 113.817 113.817 118.627 -4.810 RESID 113 (N): HA 4.703 4.703 4.757 -0.054 RESID 113 (N): CA 53.549 53.549 52.498 1.051 RESID 113 (N): CB 38.945 38.945 37.985 0.960 RESID 113 (N): H 8.099 8.099 8.192 -0.093 RESID 114 (Y): N 120.291 120.291 122.969 -2.678 RESID 114 (Y): HA 4.442 4.442 4.437 0.005 RESID 114 (Y): CA 59.070 59.070 58.812 0.258 RESID 114 (Y): CB 39.129 39.129 38.997 0.132 RESID 114 (Y): H 7.816 7.816 7.777 0.039 RESID 115 (L): N 124.140 124.140 123.443 0.697 RESID 115 (L): HA 4.214 4.214 4.584 -0.370 RESID 115 (L): CA 54.756 54.756 52.650 2.106 RESID 115 (L): CB 42.517 42.517 43.331 -0.814 RESID 115 (L): H 7.699 7.699 7.684 0.015 RESID 116 (L): N 121.830 121.830 119.543 2.287 RESID 116 (L): HA 4.307 4.307 4.284 0.023 RESID 116 (L): CA 55.142 55.142 56.344 -1.202 RESID 116 (L): CB 42.574 42.574 42.705 -0.131 RESID 116 (L): H 7.831 7.831 8.268 -0.437 RESID 117 (E): N 121.586 121.586 114.400 7.186 RESID 117 (E): HA 4.342 4.342 4.211 0.131 RESID 117 (E): CA 56.310 56.310 56.395 -0.085 RESID 117 (E): CB 30.930 30.930 30.808 0.122 RESID 117 (E): H 8.182 8.182 8.030 0.152 N HA C CA CB H RESID 7 (K): 2.853 -0.194 ----- 1.593 -1.180 0.806 RESID 8 (A): 0.338 0.312 ----- 0.070 ----- -0.578 RESID 9 (S): -0.551 0.011 ----- -1.758 0.015 -0.252 RESID 10 (L): 3.715 0.220 ----- -0.432 1.178 -0.004 RESID 11 (R): ----- ----- ----- ----- 2.962 ----- RESID 12 (L): 3.220 -0.324 ----- -0.376 0.878 0.121 RESID 13 (G): 3.252 ----- ----- -0.675 ----- 0.936 RESID 15 (S): ----- 0.105 ----- -0.367 -0.112 ----- RESID 16 (E): 1.676 0.336 ----- -0.187 1.446 -0.432 RESID 17 (Y): -1.828 0.178 ----- 0.452 1.072 0.588 RESID 18 (S): -0.274 ----- ----- ----- ----- 0.541 RESID 19 (R): 0.387 0.008 ----- 0.634 0.278 0.413 RESID 20 (I): -3.687 0.167 ----- 1.845 -5.898 0.117 RESID 21 (S): -1.698 ----- ----- ----- ----- -0.362 RESID 22 (N): -2.368 -0.115 ----- 1.277 0.424 -0.236 RESID 23 (L): -2.315 -0.020 ----- 0.061 0.970 0.077 RESID 24 (I): -0.772 0.035 ----- 1.380 1.340 1.086 RESID 25 (V): -0.113 -0.311 ----- 1.112 0.814 0.873 RESID 26 (L): -2.848 0.197 ----- -0.405 0.134 -0.588 RESID 27 (H): -1.386 0.089 ----- -0.680 -1.999 -0.537 RESID 28 (L): -2.713 -0.348 ----- -0.127 0.365 -0.007 RESID 29 (R): 0.084 0.087 ----- 0.048 0.174 -0.176 RESID 30 (K): -0.167 0.024 ----- -0.111 -0.698 -0.108 RESID 31 (V): 0.964 0.097 ----- -0.132 0.335 -0.182 RESID 32 (E): -0.396 -0.120 ----- 0.573 0.874 -0.598 RESID 33 (E): -3.311 0.043 ----- -0.458 0.767 0.160 RESID 34 (E): -1.874 0.177 ----- -1.265 0.343 -0.219 RESID 35 (E): 0.492 -0.074 ----- -0.182 -1.214 0.163 RESID 36 (D): 2.514 -0.086 ----- -0.529 -0.215 0.113 RESID 37 (E): -1.490 0.045 ----- -0.194 -0.184 -0.565 RESID 38 (S): 0.400 0.281 ----- -0.669 1.391 -0.384 RESID 39 (A): -4.271 0.355 ----- -0.743 2.826 -0.591 RESID 41 (K): ----- -0.578 ----- 1.687 ----- ----- RESID 42 (R): 1.366 0.383 ----- 1.201 ----- -0.464 RESID 43 (S): -2.104 -0.249 ----- 0.236 ----- 1.871 RESID 44 (E): -0.229 0.065 ----- -0.573 1.123 -1.258 RESID 45 (L): 3.908 0.178 ----- 0.170 0.755 0.470 RESID 46 (V): 0.182 0.080 ----- 0.831 ----- 0.381 RESID 47 (N): -4.126 0.045 ----- 0.094 -0.024 -0.263 RESID 48 (W): 1.350 -0.300 ----- 2.808 -0.536 0.678 RESID 49 (Y): -2.538 1.226 ----- 0.260 0.902 1.466 RESID 50 (L): -3.376 0.088 ----- -0.416 ----- -0.468 RESID 51 (K): -3.372 -0.218 ----- -0.566 0.130 -0.098 RESID 52 (E): 2.928 -0.394 ----- 0.449 -0.907 0.145 RESID 53 (I): -5.047 0.177 ----- -2.611 -0.659 -0.902 RESID 54 (E): 1.798 0.069 ----- -0.134 0.441 -1.120 RESID 55 (S): -2.038 -0.075 ----- 0.036 -0.409 0.419 RESID 56 (E): -1.276 0.017 ----- -0.637 -0.185 0.512 RESID 57 (I): -2.481 0.078 ----- 1.418 3.111 -0.249 RESID 58 (D): -2.195 0.225 ----- 0.025 0.124 0.359 RESID 59 (S): -3.719 0.117 ----- -0.319 0.216 -0.302 RESID 60 (E): -2.670 0.131 ----- -0.483 0.112 -0.111 RESID 61 (E): -0.268 0.051 ----- 0.461 0.324 -0.142 RESID 62 (E): -0.303 0.218 ----- -0.207 0.801 0.178 RESID 63 (L): -0.515 -0.019 ----- 1.337 -0.136 0.579 RESID 64 (I): -0.860 0.234 ----- -1.377 0.341 -0.743 RESID 65 (N): -0.159 0.112 ----- 0.203 0.169 -0.125 RESID 66 (K): -2.823 0.139 ----- -0.756 -0.123 0.369 RESID 67 (K): 1.845 -0.091 ----- 0.712 0.598 0.198 RESID 68 (R): -3.256 0.055 ----- 0.972 ----- 0.500 RESID 69 (I): -1.274 -0.062 ----- 2.189 1.065 -0.400 RESID 70 (I): -2.306 0.350 ----- -1.874 -0.604 -0.128 RESID 71 (E): 1.565 -0.123 ----- 1.345 -0.073 0.370 RESID 72 (K): 0.155 0.159 ----- -0.369 -0.175 0.189 RESID 73 (V): 4.675 -0.116 ----- 1.413 ----- 0.415 RESID 74 (I): ----- -0.163 ----- 0.615 ----- ----- RESID 75 (H): 0.476 0.009 ----- 1.833 0.607 -0.311 RESID 76 (R): 1.789 -0.110 ----- 0.860 -0.147 0.271 RESID 77 (L): 0.354 0.064 ----- -0.188 1.206 0.564 RESID 78 (T): 4.477 0.201 ----- 0.589 1.007 -0.373 RESID 79 (H): -2.381 0.170 ----- 0.836 -0.342 1.022 RESID 80 (Y): ----- 0.452 ----- -1.855 0.614 ----- RESID 81 (D): -1.515 0.276 ----- -0.934 0.715 0.239 RESID 82 (H): -6.207 0.166 ----- 0.542 -2.130 -1.296 RESID 83 (V): -0.088 -0.607 ----- 2.982 2.171 0.415 RESID 84 (L): -2.595 0.173 ----- -2.164 0.789 -0.453 RESID 85 (I): -4.589 -0.197 ----- -1.046 ----- -0.089 RESID 86 (E): -3.880 -0.493 ----- 0.218 -2.151 -0.127 RESID 87 (L): 1.992 -0.205 ----- 0.235 0.506 0.594 RESID 88 (T): 2.863 0.178 ----- -0.214 0.552 0.210 RESID 89 (Q): 4.054 -0.057 ----- 0.048 0.045 0.113 RESID 90 (A): 1.281 -0.432 ----- 0.407 0.202 0.269 RESID 91 (G): -1.494 ----- ----- -0.958 ----- -0.418 RESID 92 (L): 0.708 0.272 ----- -1.518 0.941 0.284 RESID 93 (K): 1.089 0.006 ----- 0.097 -0.987 0.381 RESID 94 (G): 1.393 ----- ----- 0.887 ----- 0.323 RESID 95 (S): ----- -0.016 ----- -1.113 0.462 ----- RESID 96 (T): -1.083 -0.116 ----- 0.933 -1.111 -0.026 RESID 97 (E): -0.662 0.252 ----- -0.219 0.962 -0.276 RESID 98 (G): -0.596 ----- ----- 1.053 ----- 0.376 RESID 99 (S): -2.088 -0.189 ----- 0.789 -1.365 -0.223 RESID 100 (E): -2.973 -0.205 ----- 1.428 -0.616 -0.125 RESID 101 (S): -4.703 -0.011 ----- -1.558 0.285 -0.876 RESID 102 (Y): 0.468 0.130 ----- -1.002 1.132 -0.350 RESID 103 (E): 3.012 0.554 ----- -0.382 1.593 -0.026 RESID 104 (E): 3.052 0.198 ----- 0.441 0.631 0.682 RESID 105 (D): -2.528 0.558 ----- -1.893 -0.849 -0.159 RESID 106 (P): ----- 0.320 ----- 0.174 -0.103 ----- RESID 107 (Y): -0.304 0.123 ----- -0.869 1.171 -0.195 RESID 108 (L): -3.768 0.247 ----- -0.369 0.421 0.357 RESID 109 (V): -14.873 0.205 ----- -1.756 -0.110 -0.805 RESID 110 (V): -5.338 -0.125 ----- 3.030 -1.685 0.403 RESID 111 (N): -2.251 -0.713 ----- -0.506 0.124 0.711 RESID 112 (P): ----- 0.125 ----- -0.134 0.376 ----- RESID 113 (N): -4.810 -0.054 ----- 1.051 0.960 -0.093 RESID 114 (Y): -2.678 0.005 ----- 0.258 0.132 0.039 RESID 115 (L): 0.697 -0.370 ----- 2.106 -0.814 0.015 RESID 116 (L): 2.287 0.023 ----- -1.202 -0.131 -0.437 RESID 117 (E): 7.186 0.131 ----- -0.085 0.122 0.152 DATA CS_STAT_INFO N RMS: 2.994 ppm Count: 101 Average Difference: 0.728 +/- 2.918 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 111 Average Difference: -0.051 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 107 Average Difference: -0.075 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 94 Average Difference: -0.196 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 101 Average Difference: -0.032 +/- 0.533 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.447 4.447 4.537 -0.090 RESID 6 (P): CA 63.227 63.227 62.926 0.301 RESID 6 (P): CB 32.087 32.087 31.599 0.488 RESID 7 (K): N 120.550 120.550 123.846 -3.296 RESID 7 (K): HA 4.270 4.270 4.512 -0.242 RESID 7 (K): CA 56.677 56.677 55.094 1.583 RESID 7 (K): CB 33.058 33.058 33.923 -0.865 RESID 7 (K): H 8.324 8.324 8.270 0.054 RESID 8 (A): N 123.879 123.879 121.937 1.942 RESID 8 (A): HA 4.330 4.330 4.060 0.270 RESID 8 (A): CA 52.823 52.823 51.998 0.825 RESID 8 (A): H 8.237 8.237 8.176 0.061 RESID 9 (S): N 113.817 113.817 114.837 -1.020 RESID 9 (S): HA 4.419 4.419 4.553 -0.134 RESID 9 (S): CA 58.492 58.492 57.337 1.155 RESID 9 (S): CB 63.935 63.935 63.460 0.475 RESID 9 (S): H 8.099 8.099 8.154 -0.055 RESID 10 (L): N 123.133 123.133 121.243 1.890 RESID 10 (L): HA 4.399 4.399 3.398 1.001 RESID 10 (L): CA 55.195 55.195 55.568 -0.373 RESID 10 (L): CB 42.714 42.714 41.044 1.670 RESID 10 (L): H 8.114 8.114 8.238 -0.124 RESID 11 (R): CB 30.731 30.731 30.708 0.023 RESID 12 (L): N 122.998 122.998 119.466 3.532 RESID 12 (L): HA 4.306 4.306 4.803 -0.497 RESID 12 (L): CA 54.873 54.873 55.467 -0.593 RESID 12 (L): CB 43.704 43.704 42.109 1.595 RESID 12 (L): H 8.141 8.141 8.197 -0.056 RESID 13 (G): N 111.089 111.089 105.925 5.164 RESID 13 (G): CA 44.968 44.968 45.165 -0.197 RESID 13 (G): H 8.627 8.627 8.361 0.266 RESID 15 (S): HA 4.240 4.240 4.036 0.204 RESID 15 (S): CA 61.428 61.428 61.379 0.049 RESID 15 (S): CB 62.737 62.737 62.977 -0.240 RESID 16 (E): N 122.404 122.404 121.017 1.387 RESID 16 (E): HA 4.340 4.340 4.091 0.249 RESID 16 (E): CA 58.981 58.981 60.071 -1.089 RESID 16 (E): CB 30.172 30.172 28.828 1.344 RESID 16 (E): H 8.115 8.115 8.934 -0.819 RESID 17 (Y): N 118.570 118.570 119.154 -0.584 RESID 17 (Y): HA 4.293 4.293 4.236 0.057 RESID 17 (Y): CA 61.614 61.614 61.680 -0.066 RESID 17 (Y): CB 38.526 38.526 38.168 0.358 RESID 17 (Y): H 8.377 8.377 8.214 0.163 RESID 18 (S): N 115.078 115.078 115.800 -0.722 RESID 18 (S): H 8.494 8.494 8.671 -0.177 RESID 19 (R): N 121.567 121.567 120.873 0.694 RESID 19 (R): HA 4.112 4.112 4.196 -0.084 RESID 19 (R): CA 59.757 59.757 58.089 1.669 RESID 19 (R): CB 30.477 30.477 29.708 0.769 RESID 19 (R): H 7.886 7.886 7.924 -0.038 RESID 20 (I): N 118.478 118.478 121.967 -3.489 RESID 20 (I): HA 3.723 3.723 3.590 0.133 RESID 20 (I): CA 65.645 65.645 63.801 1.844 RESID 20 (I): CB 32.114 32.114 37.914 -5.800 RESID 20 (I): H 8.341 8.341 8.084 0.257 RESID 21 (S): N 113.845 113.845 116.034 -2.189 RESID 21 (S): H 8.255 8.255 8.574 -0.319 RESID 22 (N): N 117.652 117.652 120.017 -2.365 RESID 22 (N): HA 4.434 4.434 4.514 -0.080 RESID 22 (N): CA 56.923 56.923 55.879 1.044 RESID 22 (N): CB 38.935 38.935 38.623 0.312 RESID 22 (N): H 7.857 7.857 8.293 -0.436 RESID 23 (L): N 118.126 118.126 120.603 -2.477 RESID 23 (L): HA 4.288 4.288 4.267 0.021 RESID 23 (L): CA 58.577 58.577 58.247 0.330 RESID 23 (L): CB 42.525 42.525 41.665 0.860 RESID 23 (L): H 7.610 7.610 7.580 0.030 RESID 24 (I): N 117.736 117.736 118.937 -1.201 RESID 24 (I): HA 3.773 3.773 3.862 -0.089 RESID 24 (I): CA 65.455 65.455 64.385 1.071 RESID 24 (I): CB 37.900 37.900 36.887 1.013 RESID 24 (I): H 8.258 8.258 7.326 0.932 RESID 25 (V): N 119.556 119.556 118.726 0.830 RESID 25 (V): HA 3.402 3.402 3.760 -0.358 RESID 25 (V): CA 67.537 67.537 66.027 1.510 RESID 25 (V): CB 31.726 31.726 30.760 0.966 RESID 25 (V): H 8.409 8.409 7.557 0.852 RESID 26 (L): N 117.511 117.511 121.206 -3.695 RESID 26 (L): HA 4.032 4.032 3.903 0.129 RESID 26 (L): CA 58.304 58.304 58.578 -0.274 RESID 26 (L): CB 41.644 41.644 41.607 0.037 RESID 26 (L): H 8.220 8.220 8.506 -0.286 RESID 27 (H): N 117.057 117.057 118.652 -1.595 RESID 27 (H): HA 4.199 4.199 4.247 -0.048 RESID 27 (H): CA 59.308 59.308 59.674 -0.366 RESID 27 (H): CB 28.652 28.652 31.151 -2.499 RESID 27 (H): H 7.864 7.864 8.369 -0.505 RESID 28 (L): N 117.549 117.549 120.973 -3.424 RESID 28 (L): HA 3.771 3.771 4.015 -0.244 RESID 28 (L): CA 57.922 57.922 58.027 -0.105 RESID 28 (L): CB 41.733 41.733 41.669 0.064 RESID 28 (L): H 8.354 8.354 8.641 -0.287 RESID 29 (R): N 118.201 118.201 116.897 1.304 RESID 29 (R): HA 4.055 4.055 4.116 -0.061 RESID 29 (R): CA 59.387 59.387 59.062 0.325 RESID 29 (R): CB 29.812 29.812 29.535 0.277 RESID 29 (R): H 8.385 8.385 8.544 -0.159 RESID 30 (K): N 120.113 120.113 120.048 0.065 RESID 30 (K): HA 4.075 4.075 4.084 -0.009 RESID 30 (K): CA 59.187 59.187 59.147 0.040 RESID 30 (K): CB 31.976 31.976 32.392 -0.416 RESID 30 (K): H 7.555 7.555 7.389 0.166 RESID 31 (V): N 117.349 117.349 119.644 -2.295 RESID 31 (V): HA 3.606 3.606 3.430 0.176 RESID 31 (V): CA 65.902 65.902 67.574 -1.672 RESID 31 (V): CB 31.775 31.775 31.684 0.091 RESID 31 (V): H 7.879 7.879 8.156 -0.277 RESID 32 (E): N 118.505 118.505 118.488 0.017 RESID 32 (E): HA 4.010 4.010 4.007 0.003 RESID 32 (E): CA 59.206 59.206 59.164 0.042 RESID 32 (E): CB 29.933 29.933 28.902 1.031 RESID 32 (E): H 7.877 7.877 8.538 -0.661 RESID 33 (E): N 116.178 116.178 119.989 -3.811 RESID 33 (E): HA 4.188 4.188 4.117 0.071 RESID 33 (E): CA 58.100 58.100 59.047 -0.947 RESID 33 (E): CB 30.425 30.425 29.729 0.696 RESID 33 (E): H 7.659 7.659 7.625 0.034 RESID 34 (E): N 116.782 116.782 117.995 -1.213 RESID 34 (E): HA 4.349 4.349 4.274 0.075 RESID 34 (E): CA 57.185 57.185 57.331 -0.146 RESID 34 (E): CB 30.522 30.522 30.503 0.019 RESID 34 (E): H 7.901 7.901 7.995 -0.094 RESID 35 (E): N 117.786 117.786 119.279 -1.493 RESID 35 (E): HA 4.354 4.354 4.196 0.158 RESID 35 (E): CA 56.673 56.673 57.220 -0.547 RESID 35 (E): CB 30.065 30.065 30.029 0.036 RESID 35 (E): H 8.187 8.187 8.010 0.177 RESID 36 (D): N 118.476 118.476 116.231 2.245 RESID 36 (D): HA 4.608 4.608 4.301 0.307 RESID 36 (D): CA 55.003 55.003 55.378 -0.375 RESID 36 (D): CB 40.870 40.870 39.897 0.973 RESID 36 (D): H 8.263 8.263 8.246 0.017 RESID 37 (E): N 118.708 118.708 117.841 0.867 RESID 37 (E): HA 4.300 4.300 4.451 -0.151 RESID 37 (E): CA 56.778 56.778 55.451 1.327 RESID 37 (E): CB 30.122 30.122 31.210 -1.088 RESID 37 (E): H 8.053 8.053 7.818 0.235 RESID 38 (S): N 114.657 114.657 116.803 -2.146 RESID 38 (S): HA 4.325 4.325 4.187 0.138 RESID 38 (S): CA 59.287 59.287 59.158 0.129 RESID 38 (S): CB 64.076 64.076 63.302 0.774 RESID 38 (S): H 8.153 8.153 8.432 -0.279 RESID 39 (A): N 121.405 121.405 123.087 -1.682 RESID 39 (A): HA 4.501 4.501 4.844 -0.343 RESID 39 (A): CA 52.096 52.096 52.000 0.096 RESID 39 (A): CB 21.333 21.333 17.754 3.579 RESID 39 (A): H 7.611 7.611 7.878 -0.267 RESID 41 (K): HA 4.122 4.122 4.351 -0.229 RESID 41 (K): CA 56.389 56.389 57.346 -0.957 RESID 42 (R): N 123.585 123.585 124.368 -0.783 RESID 42 (R): HA 4.370 4.370 4.248 0.122 RESID 42 (R): CA 61.196 61.196 58.239 2.957 RESID 42 (R): H 8.605 8.605 8.957 -0.352 RESID 43 (S): N 113.513 113.513 114.718 -1.205 RESID 43 (S): HA 4.003 4.003 4.212 -0.209 RESID 43 (S): CA 61.082 61.082 61.883 -0.800 RESID 43 (S): H 10.216 10.216 8.627 1.589 RESID 44 (E): N 122.552 122.552 121.244 1.308 RESID 44 (E): HA 4.336 4.336 4.239 0.097 RESID 44 (E): CA 58.421 58.421 58.411 0.010 RESID 44 (E): CB 30.159 30.159 28.982 1.177 RESID 44 (E): H 6.961 6.961 7.913 -0.952 RESID 45 (L): N 123.875 123.875 122.183 1.692 RESID 45 (L): HA 4.443 4.443 4.202 0.241 RESID 45 (L): CA 58.251 58.251 58.045 0.206 RESID 45 (L): CB 42.229 42.229 41.917 0.312 RESID 45 (L): H 8.456 8.456 7.421 1.035 RESID 46 (V): N 118.478 118.478 117.244 1.234 RESID 46 (V): HA 3.585 3.585 3.490 0.095 RESID 46 (V): CA 67.395 67.395 65.948 1.446 RESID 46 (V): H 8.341 8.341 7.600 0.741 RESID 47 (N): N 115.335 115.335 119.828 -4.493 RESID 47 (N): HA 4.463 4.463 4.437 0.026 RESID 47 (N): CA 56.459 56.459 56.634 -0.175 RESID 47 (N): CB 38.343 38.343 38.579 -0.236 RESID 47 (N): H 7.974 7.974 7.841 0.133 RESID 48 (W): N 120.826 120.826 119.894 0.932 RESID 48 (W): HA 4.125 4.125 4.359 -0.234 RESID 48 (W): CA 62.008 62.008 59.359 2.649 RESID 48 (W): CB 27.510 27.510 28.277 -0.767 RESID 48 (W): H 8.547 8.547 8.729 -0.182 RESID 49 (Y): N 120.317 120.317 122.689 -2.372 RESID 49 (Y): HA 4.595 4.595 3.397 1.198 RESID 49 (Y): CA 61.762 61.762 61.450 0.312 RESID 49 (Y): CB 38.794 38.794 37.845 0.949 RESID 49 (Y): H 8.230 8.230 6.809 1.421 RESID 50 (L): N 115.041 115.041 118.238 -3.197 RESID 50 (L): HA 3.719 3.719 3.663 0.056 RESID 50 (L): CA 57.315 57.315 57.488 -0.173 RESID 50 (L): H 8.093 8.093 8.164 -0.071 RESID 51 (K): N 115.061 115.061 118.290 -3.229 RESID 51 (K): HA 4.047 4.047 4.351 -0.304 RESID 51 (K): CA 58.137 58.137 58.460 -0.323 RESID 51 (K): CB 32.007 32.007 31.830 0.177 RESID 51 (K): H 7.506 7.506 7.958 -0.452 RESID 52 (E): N 120.591 120.591 117.289 3.302 RESID 52 (E): HA 3.848 3.848 4.331 -0.483 RESID 52 (E): CA 58.143 58.143 57.995 0.148 RESID 52 (E): CB 29.008 29.008 30.444 -1.436 RESID 52 (E): H 7.728 7.728 7.833 -0.105 RESID 53 (I): N 110.048 110.048 113.028 -2.980 RESID 53 (I): HA 4.275 4.275 4.460 -0.185 RESID 53 (I): CA 60.409 60.409 61.805 -1.396 RESID 53 (I): CB 37.080 37.080 38.563 -1.483 RESID 53 (I): H 7.076 7.076 7.317 -0.241 RESID 54 (E): N 122.242 122.242 121.684 0.558 RESID 54 (E): HA 4.013 4.013 3.919 0.094 RESID 54 (E): CA 58.957 58.957 59.309 -0.351 RESID 54 (E): CB 29.393 29.393 28.954 0.439 RESID 54 (E): H 7.064 7.064 8.290 -1.226 RESID 55 (S): N 111.806 111.806 113.626 -1.820 RESID 55 (S): HA 4.267 4.267 4.344 -0.077 RESID 55 (S): CA 60.147 60.147 60.175 -0.028 RESID 55 (S): CB 63.137 63.137 63.375 -0.238 RESID 55 (S): H 8.244 8.244 8.296 -0.052 RESID 56 (E): N 119.222 119.222 120.610 -1.388 RESID 56 (E): HA 4.380 4.380 4.342 0.038 RESID 56 (E): CA 56.167 56.167 56.972 -0.805 RESID 56 (E): CB 30.240 30.240 30.374 -0.134 RESID 56 (E): H 8.294 8.294 7.816 0.478 RESID 57 (I): N 119.330 119.330 122.090 -2.760 RESID 57 (I): HA 4.111 4.111 3.913 0.198 RESID 57 (I): CA 61.263 61.263 60.608 0.655 RESID 57 (I): CB 38.655 38.655 35.657 2.998 RESID 57 (I): H 7.521 7.521 8.130 -0.609 RESID 58 (D): N 123.972 123.972 126.009 -2.037 RESID 58 (D): HA 4.823 4.823 4.603 0.220 RESID 58 (D): CA 54.359 54.359 54.390 -0.031 RESID 58 (D): CB 42.306 42.306 42.328 -0.022 RESID 58 (D): H 8.595 8.595 8.331 0.264 RESID 59 (S): N 111.368 111.368 115.353 -3.985 RESID 59 (S): HA 4.776 4.776 4.653 0.123 RESID 59 (S): CA 57.195 57.195 57.596 -0.401 RESID 59 (S): CB 65.948 65.948 65.391 0.557 RESID 59 (S): H 7.551 7.551 7.818 -0.267 RESID 60 (E): N 122.920 122.920 126.090 -3.170 RESID 60 (E): HA 4.079 4.079 3.924 0.155 RESID 60 (E): CA 59.547 59.547 60.094 -0.547 RESID 60 (E): CB 29.547 29.547 29.569 -0.022 RESID 60 (E): H 9.019 9.019 9.149 -0.130 RESID 61 (E): N 118.001 118.001 117.759 0.242 RESID 61 (E): HA 4.022 4.022 4.015 0.007 RESID 61 (E): CA 59.950 59.950 59.892 0.058 RESID 61 (E): CB 29.410 29.410 28.786 0.624 RESID 61 (E): H 8.704 8.704 8.888 -0.184 RESID 62 (E): N 118.849 118.849 119.444 -0.595 RESID 62 (E): HA 4.289 4.289 4.041 0.248 RESID 62 (E): CA 58.636 58.636 59.157 -0.521 RESID 62 (E): CB 30.075 30.075 28.991 1.084 RESID 62 (E): H 7.863 7.863 7.671 0.192 RESID 63 (L): N 121.567 121.567 121.332 0.235 RESID 63 (L): HA 3.976 3.976 4.073 -0.097 RESID 63 (L): CA 59.050 59.050 57.545 1.505 RESID 63 (L): CB 41.601 41.601 41.483 0.118 RESID 63 (L): H 7.886 7.886 7.270 0.616 RESID 64 (I): N 117.805 117.805 119.255 -1.450 RESID 64 (I): HA 3.701 3.701 3.553 0.148 RESID 64 (I): CA 64.525 64.525 64.314 0.211 RESID 64 (I): CB 37.725 37.725 36.023 1.702 RESID 64 (I): H 8.076 8.076 8.555 -0.479 RESID 65 (N): N 117.976 117.976 119.088 -1.112 RESID 65 (N): HA 4.514 4.514 4.339 0.175 RESID 65 (N): CA 56.576 56.576 56.591 -0.015 RESID 65 (N): CB 38.598 38.598 38.562 0.036 RESID 65 (N): H 7.883 7.883 8.428 -0.545 RESID 66 (K): N 118.172 118.172 119.281 -1.109 RESID 66 (K): HA 4.105 4.105 3.971 0.134 RESID 66 (K): CA 58.605 58.605 59.094 -0.489 RESID 66 (K): CB 32.026 32.026 32.002 0.024 RESID 66 (K): H 8.592 8.592 8.296 0.296 RESID 67 (K): N 120.585 120.585 120.092 0.493 RESID 67 (K): HA 3.931 3.931 4.029 -0.098 RESID 67 (K): CA 60.358 60.358 59.671 0.687 RESID 67 (K): CB 32.837 32.837 32.465 0.372 RESID 67 (K): H 8.651 8.651 8.434 0.217 RESID 68 (R): N 116.611 116.611 119.161 -2.550 RESID 68 (R): HA 4.178 4.178 4.098 0.080 RESID 68 (R): CA 59.334 59.334 58.996 0.338 RESID 68 (R): H 8.059 8.059 8.485 -0.426 RESID 69 (I): N 118.775 118.775 120.330 -1.555 RESID 69 (I): HA 3.744 3.744 3.965 -0.221 RESID 69 (I): CA 65.258 65.258 61.914 3.344 RESID 69 (I): CB 37.850 37.850 37.344 0.506 RESID 69 (I): H 7.921 7.921 7.434 0.487 RESID 70 (I): N 118.478 118.478 122.042 -3.564 RESID 70 (I): HA 3.901 3.901 3.530 0.371 RESID 70 (I): CA 62.723 62.723 64.521 -1.798 RESID 70 (I): CB 37.267 37.267 37.824 -0.557 RESID 70 (I): H 8.341 8.341 8.403 -0.062 RESID 71 (E): N 120.865 120.865 118.961 1.904 RESID 71 (E): HA 3.875 3.875 3.930 -0.055 RESID 71 (E): CA 60.748 60.748 60.407 0.341 RESID 71 (E): CB 29.448 29.448 29.328 0.120 RESID 71 (E): H 8.360 8.360 8.442 -0.082 RESID 72 (K): N 121.132 121.132 120.217 0.915 RESID 72 (K): HA 4.256 4.256 4.058 0.198 RESID 72 (K): CA 59.631 59.631 59.659 -0.028 RESID 72 (K): CB 32.296 32.296 32.279 0.017 RESID 72 (K): H 8.057 8.057 7.486 0.571 RESID 73 (V): N 121.358 121.358 119.658 1.700 RESID 73 (V): HA 3.735 3.735 3.726 0.009 RESID 73 (V): CA 67.502 67.502 67.585 -0.083 RESID 73 (V): H 8.594 8.594 8.350 0.244 RESID 74 (I): HA 3.493 3.493 3.685 -0.192 RESID 74 (I): CA 66.150 66.150 65.769 0.381 RESID 75 (H): N 121.155 121.155 120.453 0.702 RESID 75 (H): HA 4.434 4.434 4.312 0.122 RESID 75 (H): CA 61.126 61.126 59.361 1.765 RESID 75 (H): CB 30.587 30.587 29.838 0.749 RESID 75 (H): H 8.372 8.372 8.274 0.098 RESID 76 (R): N 120.709 120.709 119.080 1.629 RESID 76 (R): HA 4.141 4.141 4.161 -0.020 RESID 76 (R): CA 60.100 60.100 59.682 0.418 RESID 76 (R): CB 30.298 30.298 30.413 -0.115 RESID 76 (R): H 8.426 8.426 8.336 0.090 RESID 77 (L): N 120.335 120.335 120.464 -0.129 RESID 77 (L): HA 4.288 4.288 4.411 -0.123 RESID 77 (L): CA 57.960 57.960 57.974 -0.014 RESID 77 (L): CB 43.583 43.583 42.048 1.535 RESID 77 (L): H 9.153 9.153 8.733 0.420 RESID 78 (T): N 112.289 112.289 107.975 4.314 RESID 78 (T): HA 4.476 4.476 4.257 0.219 RESID 78 (T): CA 64.323 64.323 64.761 -0.438 RESID 78 (T): CB 69.796 69.796 69.389 0.407 RESID 78 (T): H 7.887 7.887 8.123 -0.236 RESID 79 (H): N 115.654 115.654 120.051 -4.397 RESID 79 (H): HA 4.399 4.399 4.522 -0.123 RESID 79 (H): CA 58.384 58.384 57.100 1.284 RESID 79 (H): CB 30.484 30.484 30.826 -0.342 RESID 79 (H): H 8.363 8.363 7.395 0.968 RESID 80 (Y): HA 4.725 4.725 4.267 0.458 RESID 80 (Y): CA 59.155 59.155 60.767 -1.612 RESID 80 (Y): CB 39.218 39.218 38.314 0.904 RESID 81 (D): N 115.629 115.629 116.380 -0.751 RESID 81 (D): HA 4.686 4.686 4.511 0.175 RESID 81 (D): CA 55.846 55.846 56.225 -0.379 RESID 81 (D): CB 42.154 42.154 41.408 0.746 RESID 81 (D): H 8.233 8.233 8.231 0.002 RESID 82 (H): N 109.441 109.441 116.795 -7.354 RESID 82 (H): HA 4.507 4.507 4.182 0.325 RESID 82 (H): CA 56.966 56.966 56.748 0.218 RESID 82 (H): CB 26.129 26.129 29.005 -2.876 RESID 82 (H): H 6.706 6.706 7.973 -1.267 RESID 83 (V): N 118.767 118.767 117.495 1.272 RESID 83 (V): HA 3.601 3.601 3.907 -0.306 RESID 83 (V): CA 64.878 64.878 61.967 2.911 RESID 83 (V): CB 33.854 33.854 32.237 1.617 RESID 83 (V): H 8.199 8.199 7.463 0.736 RESID 84 (L): N 114.413 114.413 120.182 -5.769 RESID 84 (L): HA 5.165 5.165 4.548 0.617 RESID 84 (L): CA 51.953 51.953 53.318 -1.365 RESID 84 (L): CB 43.851 43.851 42.636 1.215 RESID 84 (L): H 6.977 6.977 7.188 -0.211 RESID 85 (I): N 117.795 117.795 125.463 -7.668 RESID 85 (I): HA 4.272 4.272 4.206 0.066 RESID 85 (I): CA 59.708 59.708 60.832 -1.124 RESID 85 (I): H 9.010 9.010 8.980 0.030 RESID 86 (E): N 121.674 121.674 126.832 -5.158 RESID 86 (E): HA 5.032 5.032 5.480 -0.448 RESID 86 (E): CA 54.850 54.850 55.393 -0.543 RESID 86 (E): CB 30.931 30.931 30.100 0.831 RESID 86 (E): H 8.236 8.236 8.620 -0.384 RESID 87 (L): N 124.890 124.890 120.573 4.317 RESID 87 (L): HA 4.701 4.701 4.778 -0.077 RESID 87 (L): CA 54.367 54.367 55.343 -0.976 RESID 87 (L): CB 43.603 43.603 43.258 0.345 RESID 87 (L): H 9.036 9.036 8.704 0.332 RESID 88 (T): N 113.845 113.845 112.551 1.294 RESID 88 (T): HA 4.556 4.556 4.354 0.202 RESID 88 (T): CA 61.399 61.399 61.569 -0.170 RESID 88 (T): CB 70.355 70.355 68.509 1.846 RESID 88 (T): H 8.255 8.255 8.250 0.005 RESID 89 (Q): N 120.872 120.872 118.849 2.023 RESID 89 (Q): HA 4.250 4.250 3.915 0.335 RESID 89 (Q): CA 56.846 56.846 58.243 -1.397 RESID 89 (Q): CB 29.566 29.566 27.765 1.801 RESID 89 (Q): H 8.626 8.626 8.598 0.028 RESID 90 (A): N 122.823 122.823 121.987 0.836 RESID 90 (A): HA 4.242 4.242 4.164 0.078 RESID 90 (A): CA 53.229 53.229 53.066 0.163 RESID 90 (A): CB 19.646 19.646 19.075 0.571 RESID 90 (A): H 8.243 8.243 7.585 0.658 RESID 91 (G): N 106.797 106.797 114.161 -7.364 RESID 91 (G): CA 45.693 45.693 46.621 -0.928 RESID 91 (G): H 8.197 8.197 8.510 -0.313 RESID 92 (L): N 120.790 120.790 120.112 0.678 RESID 92 (L): HA 4.336 4.336 4.364 -0.028 RESID 92 (L): CA 55.589 55.589 56.456 -0.867 RESID 92 (L): CB 42.484 42.484 41.700 0.784 RESID 92 (L): H 7.938 7.938 7.987 -0.049 RESID 93 (K): N 119.846 119.846 118.441 1.405 RESID 93 (K): HA 4.332 4.332 4.471 -0.139 RESID 93 (K): CA 56.653 56.653 55.769 0.884 RESID 93 (K): CB 32.891 32.891 35.042 -2.151 RESID 93 (K): H 8.239 8.239 7.624 0.615 RESID 94 (G): N 109.005 109.005 109.157 -0.152 RESID 94 (G): CA 45.580 45.580 44.539 1.040 RESID 94 (G): H 8.286 8.286 8.297 -0.011 RESID 95 (S): HA 4.598 4.598 4.444 0.154 RESID 95 (S): CA 58.289 58.289 58.548 -0.259 RESID 95 (S): CB 64.031 64.031 63.544 0.487 RESID 96 (T): N 114.649 114.649 112.255 2.394 RESID 96 (T): HA 4.439 4.439 3.955 0.484 RESID 96 (T): CA 61.975 61.975 63.818 -1.843 RESID 96 (T): CB 69.762 69.762 68.299 1.463 RESID 96 (T): H 8.249 8.249 8.313 -0.064 RESID 97 (E): N 122.313 122.313 121.072 1.241 RESID 97 (E): HA 4.332 4.332 4.351 -0.019 RESID 97 (E): CA 57.028 57.028 57.571 -0.543 RESID 97 (E): CB 30.313 30.313 30.272 0.041 RESID 97 (E): H 8.405 8.405 8.633 -0.228 RESID 98 (G): N 109.638 109.638 108.884 0.754 RESID 98 (G): CA 45.595 45.595 45.728 -0.133 RESID 98 (G): H 8.444 8.444 8.307 0.137 RESID 99 (S): N 114.657 114.657 118.343 -3.686 RESID 99 (S): HA 4.495 4.495 4.736 -0.241 RESID 99 (S): CA 58.572 58.572 56.862 1.710 RESID 99 (S): CB 63.997 63.997 65.456 -1.459 RESID 99 (S): H 8.153 8.153 7.971 0.182 RESID 100 (E): N 121.768 121.768 119.828 1.940 RESID 100 (E): HA 4.364 4.364 4.477 -0.113 RESID 100 (E): CA 57.011 57.011 56.386 0.625 RESID 100 (E): CB 30.183 30.183 28.541 1.642 RESID 100 (E): H 8.560 8.560 8.773 -0.213 RESID 101 (S): N 115.160 115.160 119.392 -4.232 RESID 101 (S): HA 4.483 4.483 4.436 0.047 RESID 101 (S): CA 58.472 58.472 57.315 1.157 RESID 101 (S): CB 63.958 63.958 62.189 1.769 RESID 101 (S): H 8.191 8.191 8.273 -0.082 RESID 102 (Y): N 121.885 121.885 118.352 3.533 RESID 102 (Y): HA 4.582 4.582 4.541 0.041 RESID 102 (Y): CA 58.226 58.226 57.401 0.825 RESID 102 (Y): CB 38.891 38.891 37.690 1.201 RESID 102 (Y): H 8.167 8.167 6.962 1.205 RESID 103 (E): N 121.193 121.193 121.444 -0.251 RESID 103 (E): HA 4.212 4.212 4.361 -0.149 RESID 103 (E): CA 56.638 56.638 56.158 0.480 RESID 103 (E): CB 30.566 30.566 30.285 0.281 RESID 103 (E): H 8.208 8.208 7.665 0.543 RESID 104 (E): N 120.746 120.746 120.038 0.708 RESID 104 (E): HA 4.167 4.167 4.221 -0.054 RESID 104 (E): CA 57.330 57.330 57.154 0.177 RESID 104 (E): CB 30.352 30.352 29.884 0.468 RESID 104 (E): H 8.203 8.203 8.635 -0.432 RESID 105 (D): N 119.294 119.294 119.459 -0.165 RESID 105 (D): HA 5.111 5.111 4.885 0.226 RESID 105 (D): CA 51.730 51.730 51.452 0.279 RESID 105 (D): CB 40.419 40.419 40.929 -0.510 RESID 105 (D): H 8.194 8.194 7.808 0.386 RESID 106 (P): HA 4.464 4.464 4.426 0.038 RESID 106 (P): CA 62.868 62.868 62.348 0.520 RESID 106 (P): CB 32.475 32.475 32.441 0.034 RESID 107 (Y): N 116.105 116.105 117.054 -0.949 RESID 107 (Y): HA 4.454 4.454 4.380 0.074 RESID 107 (Y): CA 59.045 59.045 58.399 0.646 RESID 107 (Y): CB 39.683 39.683 38.509 1.174 RESID 107 (Y): H 8.214 8.214 8.503 -0.289 RESID 108 (L): N 121.358 121.358 125.651 -4.293 RESID 108 (L): HA 5.462 5.462 4.915 0.547 RESID 108 (L): CA 53.489 53.489 53.981 -0.492 RESID 108 (L): CB 45.876 45.876 41.409 4.467 RESID 108 (L): H 8.594 8.594 8.908 -0.314 RESID 109 (V): N 109.428 109.428 126.174 -16.746 RESID 109 (V): HA 4.733 4.733 4.736 -0.003 RESID 109 (V): CA 58.605 58.605 59.751 -1.146 RESID 109 (V): CB 36.111 36.111 36.120 -0.009 RESID 109 (V): H 8.209 8.209 9.225 -1.016 RESID 110 (V): N 120.456 120.456 127.288 -6.832 RESID 110 (V): HA 4.152 4.152 4.493 -0.341 RESID 110 (V): CA 62.909 62.909 59.375 3.534 RESID 110 (V): CB 32.103 32.103 34.541 -2.438 RESID 110 (V): H 8.769 8.769 8.451 0.318 RESID 111 (N): N 125.763 125.763 127.382 -1.619 RESID 111 (N): HA 4.145 4.145 5.107 -0.962 RESID 111 (N): CA 51.289 51.289 51.260 0.029 RESID 111 (N): CB 39.264 39.264 39.376 -0.112 RESID 111 (N): H 8.891 8.891 8.309 0.582 RESID 112 (P): HA 4.461 4.461 4.480 -0.019 RESID 112 (P): CA 64.380 64.380 64.090 0.290 RESID 112 (P): CB 32.349 32.349 31.608 0.741 RESID 113 (N): N 113.817 113.817 117.130 -3.313 RESID 113 (N): HA 4.703 4.703 4.564 0.139 RESID 113 (N): CA 53.549 53.549 54.145 -0.596 RESID 113 (N): CB 38.945 38.945 38.806 0.139 RESID 113 (N): H 8.099 8.099 8.259 -0.160 RESID 114 (Y): N 120.291 120.291 116.720 3.571 RESID 114 (Y): HA 4.442 4.442 4.227 0.215 RESID 114 (Y): CA 59.070 59.070 59.484 -0.414 RESID 114 (Y): CB 39.129 39.129 38.238 0.891 RESID 114 (Y): H 7.816 7.816 7.784 0.032 RESID 115 (L): N 124.140 124.140 115.710 8.430 RESID 115 (L): HA 4.214 4.214 4.627 -0.413 RESID 115 (L): CA 54.756 54.756 55.019 -0.263 RESID 115 (L): CB 42.517 42.517 42.300 0.217 RESID 115 (L): H 7.699 7.699 8.647 -0.948 RESID 116 (L): N 121.830 121.830 115.295 6.535 RESID 116 (L): HA 4.307 4.307 4.712 -0.405 RESID 116 (L): CA 55.142 55.142 54.528 0.614 RESID 116 (L): CB 42.574 42.574 43.436 -0.862 RESID 116 (L): H 7.831 7.831 7.556 0.275 RESID 117 (E): N 121.586 121.586 120.893 0.693 RESID 117 (E): HA 4.342 4.342 4.169 0.173 RESID 117 (E): CA 56.310 56.310 56.590 -0.280 RESID 117 (E): CB 30.930 30.930 29.566 1.365 RESID 117 (E): H 8.182 8.182 8.483 -0.301 N HA C CA CB H RESID 7 (K): -3.296 -0.242 ----- 1.583 -0.865 0.054 RESID 8 (A): 1.942 0.270 ----- 0.825 ----- 0.061 RESID 9 (S): -1.020 -0.134 ----- 1.155 0.475 -0.055 RESID 10 (L): 1.890 1.001 ----- -0.373 1.670 -0.124 RESID 11 (R): ----- ----- ----- ----- 0.023 ----- RESID 12 (L): 3.532 -0.497 ----- -0.593 1.595 -0.056 RESID 13 (G): 5.164 ----- ----- -0.197 ----- 0.266 RESID 15 (S): ----- 0.204 ----- 0.049 -0.240 ----- RESID 16 (E): 1.387 0.249 ----- -1.089 1.344 -0.819 RESID 17 (Y): -0.584 0.057 ----- -0.066 0.358 0.163 RESID 18 (S): -0.722 ----- ----- ----- ----- -0.177 RESID 19 (R): 0.694 -0.084 ----- 1.669 0.769 -0.038 RESID 20 (I): -3.489 0.133 ----- 1.844 -5.800 0.257 RESID 21 (S): -2.189 ----- ----- ----- ----- -0.319 RESID 22 (N): -2.365 -0.080 ----- 1.044 0.312 -0.436 RESID 23 (L): -2.477 0.021 ----- 0.330 0.860 0.030 RESID 24 (I): -1.201 -0.089 ----- 1.071 1.013 0.932 RESID 25 (V): 0.830 -0.358 ----- 1.510 0.966 0.852 RESID 26 (L): -3.695 0.129 ----- -0.274 0.037 -0.286 RESID 27 (H): -1.595 -0.048 ----- -0.366 -2.499 -0.505 RESID 28 (L): -3.424 -0.244 ----- -0.105 0.064 -0.287 RESID 29 (R): 1.304 -0.061 ----- 0.325 0.277 -0.159 RESID 30 (K): 0.065 -0.009 ----- 0.040 -0.416 0.166 RESID 31 (V): -2.295 0.176 ----- -1.672 0.091 -0.277 RESID 32 (E): 0.017 0.003 ----- 0.042 1.031 -0.661 RESID 33 (E): -3.811 0.071 ----- -0.947 0.696 0.034 RESID 34 (E): -1.213 0.075 ----- -0.146 0.019 -0.094 RESID 35 (E): -1.493 0.158 ----- -0.547 0.036 0.177 RESID 36 (D): 2.245 0.307 ----- -0.375 0.973 0.017 RESID 37 (E): 0.867 -0.151 ----- 1.327 -1.088 0.235 RESID 38 (S): -2.146 0.138 ----- 0.129 0.774 -0.279 RESID 39 (A): -1.682 -0.343 ----- 0.096 3.579 -0.267 RESID 41 (K): ----- -0.229 ----- -0.957 ----- ----- RESID 42 (R): -0.783 0.122 ----- 2.957 ----- -0.352 RESID 43 (S): -1.205 -0.209 ----- -0.800 ----- 1.589 RESID 44 (E): 1.308 0.097 ----- 0.010 1.177 -0.952 RESID 45 (L): 1.692 0.241 ----- 0.206 0.312 1.035 RESID 46 (V): 1.234 0.095 ----- 1.446 ----- 0.741 RESID 47 (N): -4.493 0.026 ----- -0.175 -0.236 0.133 RESID 48 (W): 0.932 -0.234 ----- 2.649 -0.767 -0.182 RESID 49 (Y): -2.372 1.198 ----- 0.312 0.949 1.421 RESID 50 (L): -3.197 0.056 ----- -0.173 ----- -0.071 RESID 51 (K): -3.229 -0.304 ----- -0.323 0.177 -0.452 RESID 52 (E): 3.302 -0.483 ----- 0.148 -1.436 -0.105 RESID 53 (I): -2.980 -0.185 ----- -1.396 -1.483 -0.241 RESID 54 (E): 0.558 0.094 ----- -0.351 0.439 -1.226 RESID 55 (S): -1.820 -0.077 ----- -0.028 -0.238 -0.052 RESID 56 (E): -1.388 0.038 ----- -0.805 -0.134 0.478 RESID 57 (I): -2.760 0.198 ----- 0.655 2.998 -0.609 RESID 58 (D): -2.037 0.220 ----- -0.031 -0.022 0.264 RESID 59 (S): -3.985 0.123 ----- -0.401 0.557 -0.267 RESID 60 (E): -3.170 0.155 ----- -0.547 -0.022 -0.130 RESID 61 (E): 0.242 0.007 ----- 0.058 0.624 -0.184 RESID 62 (E): -0.595 0.248 ----- -0.521 1.084 0.192 RESID 63 (L): 0.235 -0.097 ----- 1.505 0.118 0.616 RESID 64 (I): -1.450 0.148 ----- 0.211 1.702 -0.479 RESID 65 (N): -1.112 0.175 ----- -0.015 0.036 -0.545 RESID 66 (K): -1.109 0.134 ----- -0.489 0.024 0.296 RESID 67 (K): 0.493 -0.098 ----- 0.687 0.372 0.217 RESID 68 (R): -2.550 0.080 ----- 0.338 ----- -0.426 RESID 69 (I): -1.555 -0.221 ----- 3.344 0.506 0.487 RESID 70 (I): -3.564 0.371 ----- -1.798 -0.557 -0.062 RESID 71 (E): 1.904 -0.055 ----- 0.341 0.120 -0.082 RESID 72 (K): 0.915 0.198 ----- -0.028 0.017 0.571 RESID 73 (V): 1.700 0.009 ----- -0.083 ----- 0.244 RESID 74 (I): ----- -0.192 ----- 0.381 ----- ----- RESID 75 (H): 0.702 0.122 ----- 1.765 0.749 0.098 RESID 76 (R): 1.629 -0.020 ----- 0.418 -0.115 0.090 RESID 77 (L): -0.129 -0.123 ----- -0.014 1.535 0.420 RESID 78 (T): 4.314 0.219 ----- -0.438 0.407 -0.236 RESID 79 (H): -4.397 -0.123 ----- 1.284 -0.342 0.968 RESID 80 (Y): ----- 0.458 ----- -1.612 0.904 ----- RESID 81 (D): -0.751 0.175 ----- -0.379 0.746 0.002 RESID 82 (H): -7.354 0.325 ----- 0.218 -2.876 -1.267 RESID 83 (V): 1.272 -0.306 ----- 2.911 1.617 0.736 RESID 84 (L): -5.769 0.617 ----- -1.365 1.215 -0.211 RESID 85 (I): -7.668 0.066 ----- -1.124 ----- 0.030 RESID 86 (E): -5.158 -0.448 ----- -0.543 0.831 -0.384 RESID 87 (L): 4.317 -0.077 ----- -0.976 0.345 0.332 RESID 88 (T): 1.294 0.202 ----- -0.170 1.846 0.005 RESID 89 (Q): 2.023 0.335 ----- -1.397 1.801 0.028 RESID 90 (A): 0.836 0.078 ----- 0.163 0.571 0.658 RESID 91 (G): -7.364 ----- ----- -0.928 ----- -0.313 RESID 92 (L): 0.678 -0.028 ----- -0.867 0.784 -0.049 RESID 93 (K): 1.405 -0.139 ----- 0.884 -2.151 0.615 RESID 94 (G): -0.152 ----- ----- 1.040 ----- -0.011 RESID 95 (S): ----- 0.154 ----- -0.259 0.487 ----- RESID 96 (T): 2.394 0.484 ----- -1.843 1.463 -0.064 RESID 97 (E): 1.241 -0.019 ----- -0.543 0.041 -0.228 RESID 98 (G): 0.754 ----- ----- -0.133 ----- 0.137 RESID 99 (S): -3.686 -0.241 ----- 1.710 -1.459 0.182 RESID 100 (E): 1.940 -0.113 ----- 0.625 1.642 -0.213 RESID 101 (S): -4.232 0.047 ----- 1.157 1.769 -0.082 RESID 102 (Y): 3.533 0.041 ----- 0.825 1.201 1.205 RESID 103 (E): -0.251 -0.149 ----- 0.480 0.281 0.543 RESID 104 (E): 0.708 -0.054 ----- 0.177 0.468 -0.432 RESID 105 (D): -0.165 0.226 ----- 0.279 -0.510 0.386 RESID 106 (P): ----- 0.038 ----- 0.520 0.034 ----- RESID 107 (Y): -0.949 0.074 ----- 0.646 1.174 -0.289 RESID 108 (L): -4.293 0.547 ----- -0.492 4.467 -0.314 RESID 109 (V): -16.746 -0.003 ----- -1.146 -0.009 -1.016 RESID 110 (V): -6.832 -0.341 ----- 3.534 -2.438 0.318 RESID 111 (N): -1.619 -0.962 ----- 0.029 -0.112 0.582 RESID 112 (P): ----- -0.019 ----- 0.290 0.741 ----- RESID 113 (N): -3.313 0.139 ----- -0.596 0.139 -0.160 RESID 114 (Y): 3.571 0.215 ----- -0.414 0.891 0.032 RESID 115 (L): 8.430 -0.413 ----- -0.263 0.217 -0.948 RESID 116 (L): 6.535 -0.405 ----- 0.614 -0.862 0.275 RESID 117 (E): 0.693 0.173 ----- -0.280 1.365 -0.301 DATA CS_STAT_INFO N RMS: 3.378 ppm Count: 101 Average Difference: 0.813 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 111 Average Difference: -0.043 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 107 Average Difference: -0.156 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.324 ppm Count: 94 Average Difference: -0.337 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 101 Average Difference: -0.014 +/- 0.502 ppm