For BMRB entry 19479: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.309 -0.149 RESID 3 (V): CA 63.130 63.130 62.639 0.491 RESID 3 (V): CB 32.605 32.605 32.877 -0.272 RESID 4 (T): N 117.074 117.074 121.047 -3.973 RESID 4 (T): HA 4.454 4.454 4.469 -0.015 RESID 4 (T): CA 61.454 61.454 63.198 -1.744 RESID 4 (T): CB 70.203 70.203 68.149 2.054 RESID 4 (T): H 8.269 8.269 8.225 0.044 RESID 5 (E): N 122.628 122.628 122.820 -0.192 RESID 5 (E): HA 4.305 4.305 4.452 -0.147 RESID 5 (E): CA 56.689 56.689 56.076 0.613 RESID 5 (E): CB 30.297 30.297 29.875 0.422 RESID 5 (E): H 8.465 8.465 8.203 0.262 RESID 6 (A): N 124.915 124.915 124.062 0.853 RESID 6 (A): HA 4.301 4.301 4.407 -0.106 RESID 6 (A): CA 52.392 52.392 51.831 0.561 RESID 6 (A): CB 19.520 19.520 19.691 -0.171 RESID 6 (A): H 8.333 8.333 7.848 0.485 RESID 7 (Q): N 120.476 120.476 119.587 0.889 RESID 7 (Q): HA 4.275 4.275 4.267 0.008 RESID 7 (Q): CA 55.512 55.512 55.580 -0.068 RESID 7 (Q): CB 29.495 29.495 29.409 0.086 RESID 7 (Q): H 8.340 8.340 8.202 0.138 RESID 8 (Y): N 124.499 124.499 121.370 3.129 RESID 8 (Y): HA 4.386 4.386 4.443 -0.057 RESID 8 (Y): CA 60.233 60.233 59.181 1.052 RESID 8 (Y): CB 38.173 38.173 38.742 -0.569 RESID 8 (Y): H 8.506 8.506 8.299 0.207 RESID 9 (V): N 130.011 130.011 129.071 0.940 RESID 9 (V): HA 3.748 3.748 3.804 -0.056 RESID 9 (V): CA 61.317 61.317 60.880 0.437 RESID 9 (V): CB 34.738 34.738 35.097 -0.359 RESID 9 (V): H 6.756 6.756 8.362 -1.606 RESID 10 (A): N 130.264 130.264 130.677 -0.413 RESID 10 (A): HA 4.172 4.172 4.283 -0.111 RESID 10 (A): CA 50.602 50.602 50.225 0.377 RESID 10 (A): CB 17.676 17.676 17.963 -0.287 RESID 10 (A): H 8.125 8.125 7.836 0.289 RESID 11 (P): HA 4.186 4.186 4.302 -0.116 RESID 11 (P): CA 63.808 63.808 63.092 0.716 RESID 11 (P): CB 32.674 32.674 32.291 0.383 RESID 12 (T): N 113.591 113.591 112.559 1.032 RESID 12 (T): HA 4.469 4.469 4.415 0.054 RESID 12 (T): CA 61.950 61.950 61.245 0.705 RESID 12 (T): CB 71.622 71.622 69.772 1.850 RESID 12 (T): H 9.701 9.701 8.279 1.422 RESID 13 (N): N 116.088 116.088 120.766 -4.678 RESID 13 (N): HA 4.771 4.771 4.912 -0.141 RESID 13 (N): CA 51.947 51.947 52.410 -0.463 RESID 13 (N): CB 39.736 39.736 40.047 -0.311 RESID 13 (N): H 7.423 7.423 7.646 -0.223 RESID 14 (A): HA 4.136 4.136 3.956 0.180 RESID 14 (A): CA 55.484 55.484 55.158 0.326 RESID 14 (A): CB 19.020 19.020 18.425 0.595 RESID 15 (V): N 120.332 120.332 118.219 2.113 RESID 15 (V): HA 4.191 4.191 3.698 0.493 RESID 15 (V): CA 65.158 65.158 66.253 -1.095 RESID 15 (V): CB 31.513 31.513 31.004 0.509 RESID 15 (V): H 7.938 7.938 8.205 -0.267 RESID 16 (E): N 118.751 118.751 119.873 -1.122 RESID 16 (E): HA 3.550 3.550 3.901 -0.351 RESID 16 (E): CA 59.495 59.495 59.453 0.042 RESID 16 (E): CB 30.851 30.851 28.909 1.942 RESID 16 (E): H 8.470 8.470 7.917 0.553 RESID 17 (S): N 112.637 112.637 114.757 -2.120 RESID 17 (S): HA 3.968 3.968 4.088 -0.120 RESID 17 (S): CA 62.523 62.523 61.895 0.628 RESID 17 (S): CB 62.669 62.669 62.946 -0.277 RESID 17 (S): H 8.386 8.386 8.114 0.273 RESID 18 (K): N 124.394 124.394 121.235 3.159 RESID 18 (K): HA 4.287 4.287 4.192 0.095 RESID 18 (K): CA 57.421 57.421 58.404 -0.983 RESID 18 (K): CB 30.018 30.018 32.382 -2.364 RESID 18 (K): H 8.104 8.104 7.695 0.409 RESID 19 (L): N 118.589 118.589 120.343 -1.754 RESID 19 (L): HA 4.027 4.027 4.121 -0.094 RESID 19 (L): CA 58.178 58.178 58.086 0.092 RESID 19 (L): CB 42.135 42.135 41.533 0.602 RESID 19 (L): H 8.742 8.742 8.002 0.740 RESID 20 (A): N 121.037 121.037 121.210 -0.173 RESID 20 (A): HA 3.775 3.775 3.632 0.143 RESID 20 (A): CA 56.194 56.194 55.213 0.981 RESID 20 (A): CB 16.862 16.862 17.903 -1.041 RESID 20 (A): H 8.199 8.199 8.222 -0.023 RESID 21 (E): N 118.948 118.948 119.240 -0.292 RESID 21 (E): HA 4.129 4.129 4.338 -0.209 RESID 21 (E): CA 59.788 59.788 59.500 0.288 RESID 21 (E): CB 29.887 29.887 29.748 0.139 RESID 21 (E): H 7.716 7.716 7.498 0.218 RESID 22 (I): N 120.355 120.355 120.190 0.165 RESID 22 (I): HA 3.780 3.780 3.834 -0.054 RESID 22 (I): CA 65.850 65.850 65.366 0.484 RESID 22 (I): CB 38.677 38.677 37.998 0.679 RESID 22 (I): H 8.409 8.409 7.746 0.663 RESID 23 (W): N 120.272 120.272 119.457 0.815 RESID 23 (W): HA 4.191 4.191 4.371 -0.180 RESID 23 (W): CA 61.819 61.819 60.473 1.346 RESID 23 (W): CB 29.177 29.177 28.567 0.610 RESID 23 (W): H 9.551 9.551 8.186 1.365 RESID 24 (E): N 119.281 119.281 120.192 -0.911 RESID 24 (E): HA 4.210 4.210 4.149 0.061 RESID 24 (E): CA 60.695 60.695 59.730 0.965 RESID 24 (E): CB 29.397 29.397 29.379 0.018 RESID 24 (E): H 9.039 9.039 8.036 1.003 RESID 25 (R): N 119.408 119.408 117.870 1.538 RESID 25 (R): HA 4.205 4.205 4.153 0.052 RESID 25 (R): CA 59.015 59.015 58.783 0.232 RESID 25 (R): CB 30.246 30.246 30.300 -0.054 RESID 25 (R): H 8.060 8.060 8.032 0.028 RESID 26 (V): N 119.220 119.220 118.386 0.834 RESID 26 (V): HA 3.782 3.782 3.933 -0.151 RESID 26 (V): CA 65.845 65.845 64.914 0.931 RESID 26 (V): CB 32.717 32.717 32.737 -0.020 RESID 26 (V): H 8.475 8.475 7.485 0.990 RESID 27 (L): N 116.095 116.095 116.933 -0.838 RESID 27 (L): HA 4.018 4.018 4.085 -0.067 RESID 27 (L): CA 55.757 55.757 55.669 0.089 RESID 27 (L): CB 42.504 42.504 42.399 0.105 RESID 27 (L): H 9.005 9.005 8.346 0.659 RESID 28 (G): N 108.722 108.722 107.949 0.773 RESID 28 (G): CA 46.721 46.721 45.727 0.994 RESID 28 (G): H 8.056 8.056 8.096 -0.040 RESID 29 (V): N 115.103 115.103 113.869 1.234 RESID 29 (V): HA 4.457 4.457 4.794 -0.337 RESID 29 (V): CA 59.845 59.845 59.036 0.809 RESID 29 (V): CB 35.477 35.477 34.528 0.950 RESID 29 (V): H 7.044 7.044 7.532 -0.488 RESID 30 (S): N 115.417 115.417 114.458 0.959 RESID 30 (S): HA 4.683 4.683 5.033 -0.350 RESID 30 (S): CA 56.970 56.970 56.943 0.027 RESID 30 (S): CB 65.294 65.294 65.137 0.157 RESID 30 (S): H 8.151 8.151 8.297 -0.146 RESID 31 (G): N 112.008 112.008 110.986 1.022 RESID 31 (G): CA 46.545 46.545 44.769 1.776 RESID 31 (G): H 8.573 8.573 8.976 -0.403 RESID 32 (I): N 121.204 121.204 121.893 -0.689 RESID 32 (I): HA 3.898 3.898 4.258 -0.360 RESID 32 (I): CA 63.126 63.126 59.553 3.573 RESID 32 (I): CB 38.993 38.993 37.258 1.735 RESID 32 (I): H 8.241 8.241 7.638 0.603 RESID 33 (G): N 115.038 115.038 113.999 1.039 RESID 33 (G): CA 44.330 44.330 43.549 0.781 RESID 33 (G): H 8.760 8.760 8.664 0.096 RESID 34 (I): N 110.067 110.067 118.863 -8.796 RESID 34 (I): HA 4.017 4.017 3.857 0.160 RESID 34 (I): CA 64.500 64.500 64.283 0.217 RESID 34 (I): CB 37.731 37.731 37.942 -0.211 RESID 34 (I): H 8.566 8.566 8.335 0.231 RESID 35 (L): N 117.052 117.052 112.569 4.483 RESID 35 (L): HA 4.692 4.692 4.683 0.009 RESID 35 (L): CA 53.247 53.247 53.063 0.184 RESID 35 (L): CB 42.094 42.094 41.108 0.986 RESID 35 (L): H 8.191 8.191 7.838 0.353 RESID 36 (D): N 121.535 121.535 123.419 -1.884 RESID 36 (D): HA 4.387 4.387 4.560 -0.173 RESID 36 (D): CA 55.244 55.244 56.254 -1.010 RESID 36 (D): CB 41.170 41.170 41.731 -0.561 RESID 36 (D): H 7.098 7.098 7.461 -0.363 RESID 37 (N): N 123.266 123.266 123.838 -0.572 RESID 37 (N): HA 4.954 4.954 5.192 -0.238 RESID 37 (N): CA 53.319 53.319 53.078 0.241 RESID 37 (N): CB 39.610 39.610 39.125 0.485 RESID 37 (N): H 9.116 9.116 8.649 0.467 RESID 38 (F): N 126.469 126.469 128.473 -2.004 RESID 38 (F): HA 3.393 3.393 3.864 -0.471 RESID 38 (F): CA 61.965 61.965 62.564 -0.599 RESID 38 (F): CB 40.851 40.851 38.900 1.951 RESID 38 (F): H 9.344 9.344 9.030 0.314 RESID 39 (F): N 112.189 112.189 114.176 -1.987 RESID 39 (F): HA 3.933 3.933 4.543 -0.610 RESID 39 (F): CA 59.682 59.682 60.377 -0.695 RESID 39 (F): CB 38.040 38.040 38.640 -0.600 RESID 39 (F): H 8.052 8.052 8.070 -0.018 RESID 40 (Q): N 119.928 119.928 119.262 0.666 RESID 40 (Q): HA 4.392 4.392 4.159 0.233 RESID 40 (Q): CA 57.191 57.191 58.270 -1.079 RESID 40 (Q): CB 29.466 29.466 28.653 0.813 RESID 40 (Q): H 8.297 8.297 8.056 0.241 RESID 41 (I): N 110.997 110.997 116.778 -5.781 RESID 41 (I): HA 4.493 4.493 3.904 0.589 RESID 41 (I): CA 61.348 61.348 62.895 -1.547 RESID 41 (I): CB 37.882 37.882 38.402 -0.520 RESID 41 (I): H 7.133 7.133 7.789 -0.656 RESID 42 (G): N 106.355 106.355 105.990 0.365 RESID 42 (G): CA 44.679 44.679 44.437 0.242 RESID 42 (G): H 7.433 7.433 7.209 0.224 RESID 43 (G): N 107.808 107.808 109.434 -1.626 RESID 43 (G): CA 45.389 45.389 44.448 0.941 RESID 43 (G): H 7.826 7.826 7.464 0.362 RESID 44 (H): N 112.337 112.337 116.953 -4.616 RESID 44 (H): HA 4.979 4.979 5.069 -0.090 RESID 44 (H): CA 54.773 54.773 54.825 -0.052 RESID 44 (H): CB 31.867 31.867 31.002 0.866 RESID 44 (H): H 6.369 6.369 7.781 -1.412 RESID 45 (A): HA 4.264 4.264 4.210 0.054 RESID 45 (A): CA 57.581 57.581 55.667 1.914 RESID 45 (A): CB 18.718 18.718 18.324 0.394 RESID 46 (L): N 117.791 117.791 118.301 -0.510 RESID 46 (L): HA 4.420 4.420 4.021 0.399 RESID 46 (L): CA 58.559 58.559 57.934 0.625 RESID 46 (L): CB 41.652 41.652 42.081 -0.429 RESID 46 (L): H 8.807 8.807 8.375 0.432 RESID 47 (K): N 118.822 118.822 118.297 0.525 RESID 47 (K): HA 4.200 4.200 3.874 0.326 RESID 47 (K): CA 58.352 58.352 58.291 0.061 RESID 47 (K): CB 32.994 32.994 31.308 1.686 RESID 47 (K): H 7.589 7.589 7.140 0.449 RESID 48 (A): N 122.769 122.769 122.302 0.467 RESID 48 (A): HA 3.575 3.575 3.525 0.050 RESID 48 (A): CA 55.102 55.102 54.846 0.256 RESID 48 (A): CB 18.239 18.239 17.864 0.375 RESID 48 (A): H 8.736 8.736 8.239 0.497 RESID 49 (M): N 116.936 116.936 117.128 -0.192 RESID 49 (M): HA 4.169 4.169 4.036 0.133 RESID 49 (M): CA 58.869 58.869 59.273 -0.404 RESID 49 (M): CB 32.511 32.511 32.667 -0.156 RESID 49 (M): H 8.000 8.000 8.145 -0.145 RESID 50 (A): N 123.686 123.686 122.180 1.506 RESID 50 (A): HA 4.401 4.401 4.114 0.287 RESID 50 (A): CA 55.265 55.265 55.112 0.153 RESID 50 (A): CB 18.320 18.320 18.005 0.315 RESID 50 (A): H 7.389 7.389 7.765 -0.376 RESID 51 (V): N 118.885 118.885 119.313 -0.428 RESID 51 (V): HA 3.437 3.437 3.597 -0.160 RESID 51 (V): CA 66.975 66.975 65.728 1.247 RESID 51 (V): CB 31.268 31.268 30.745 0.522 RESID 51 (V): H 7.981 7.981 7.663 0.318 RESID 52 (A): N 121.555 121.555 121.635 -0.080 RESID 52 (A): HA 3.990 3.990 3.894 0.096 RESID 52 (A): CA 56.056 56.056 54.928 1.127 RESID 52 (A): CB 18.099 18.099 18.069 0.030 RESID 52 (A): H 8.499 8.499 7.643 0.856 RESID 53 (A): N 121.958 121.958 120.560 1.398 RESID 53 (A): HA 4.346 4.346 4.069 0.277 RESID 53 (A): CA 55.454 55.454 55.029 0.425 RESID 53 (A): CB 18.079 18.079 18.318 -0.239 RESID 53 (A): H 8.238 8.238 7.711 0.527 RESID 54 (Q): N 118.520 118.520 117.816 0.704 RESID 54 (Q): HA 4.157 4.157 4.204 -0.047 RESID 54 (Q): CA 59.303 59.303 58.340 0.963 RESID 54 (Q): CB 28.684 28.684 28.862 -0.178 RESID 54 (Q): H 7.914 7.914 7.703 0.211 RESID 55 (V): N 121.643 121.643 120.741 0.902 RESID 55 (V): HA 3.673 3.673 3.974 -0.301 RESID 55 (V): CA 67.521 67.521 66.386 1.135 RESID 55 (V): CB 31.569 31.569 31.044 0.525 RESID 55 (V): H 8.915 8.915 8.184 0.731 RESID 56 (H): N 120.993 120.993 119.772 1.221 RESID 56 (H): HA 4.314 4.314 4.700 -0.386 RESID 56 (H): CA 60.994 60.994 59.313 1.681 RESID 56 (H): CB 30.226 30.226 29.948 0.278 RESID 56 (H): H 8.328 8.328 8.468 -0.140 RESID 57 (R): N 119.241 119.241 117.497 1.744 RESID 57 (R): HA 3.963 3.963 4.261 -0.298 RESID 57 (R): CA 59.269 59.269 58.518 0.751 RESID 57 (R): CB 30.220 30.220 29.902 0.317 RESID 57 (R): H 7.849 7.849 7.585 0.264 RESID 58 (E): N 116.079 116.079 119.183 -3.104 RESID 58 (E): HA 3.944 3.944 4.214 -0.270 RESID 58 (E): CA 58.351 58.351 58.578 -0.227 RESID 58 (E): CB 30.571 30.571 30.462 0.109 RESID 58 (E): H 7.874 7.874 7.969 -0.095 RESID 59 (Y): N 112.274 112.274 116.276 -4.002 RESID 59 (Y): HA 4.686 4.686 4.621 0.065 RESID 59 (Y): CA 58.616 58.616 57.730 0.886 RESID 59 (Y): CB 40.589 40.589 38.399 2.190 RESID 59 (Y): H 8.303 8.303 8.452 -0.149 RESID 60 (Q): N 115.629 115.629 115.054 0.575 RESID 60 (Q): HA 3.481 3.481 4.259 -0.778 RESID 60 (Q): CA 57.418 57.418 56.751 0.667 RESID 60 (Q): CB 25.628 25.628 26.932 -1.304 RESID 60 (Q): H 8.382 8.382 7.849 0.533 RESID 61 (V): N 114.547 114.547 116.524 -1.977 RESID 61 (V): HA 4.347 4.347 4.273 0.074 RESID 61 (V): CA 60.118 60.118 59.762 0.356 RESID 61 (V): CB 35.547 35.547 35.775 -0.228 RESID 61 (V): H 6.532 6.532 7.907 -1.375 RESID 62 (E): N 125.938 125.938 128.132 -2.194 RESID 62 (E): HA 4.270 4.270 3.553 0.717 RESID 62 (E): CA 55.857 55.857 56.721 -0.864 RESID 62 (E): CB 30.334 30.334 30.436 -0.102 RESID 62 (E): H 8.741 8.741 8.460 0.281 RESID 63 (L): N 127.837 127.837 128.587 -0.750 RESID 63 (L): HA 4.845 4.845 4.827 0.018 RESID 63 (L): CA 50.751 50.751 50.950 -0.199 RESID 63 (L): CB 43.313 43.313 43.426 -0.113 RESID 63 (L): H 8.939 8.939 8.455 0.484 RESID 64 (P): HA 4.446 4.446 4.543 -0.097 RESID 64 (P): CA 62.060 62.060 62.196 -0.136 RESID 64 (P): CB 32.346 32.346 32.751 -0.405 RESID 65 (L): N 126.325 126.325 123.242 3.083 RESID 65 (L): HA 3.772 3.772 3.937 -0.165 RESID 65 (L): CA 58.426 58.426 57.815 0.611 RESID 65 (L): CB 40.688 40.688 42.155 -1.467 RESID 65 (L): H 8.746 8.746 8.583 0.163 RESID 66 (K): N 114.157 114.157 118.040 -3.883 RESID 66 (K): HA 3.999 3.999 4.146 -0.147 RESID 66 (K): CA 59.383 59.383 58.987 0.396 RESID 66 (K): CB 32.166 32.166 31.589 0.577 RESID 66 (K): H 8.551 8.551 8.475 0.076 RESID 67 (V): N 119.827 119.827 118.976 0.851 RESID 67 (V): HA 3.611 3.611 3.707 -0.096 RESID 67 (V): CA 65.655 65.655 64.391 1.264 RESID 67 (V): CB 31.425 31.425 31.694 -0.269 RESID 67 (V): H 7.190 7.190 7.622 -0.432 RESID 68 (L): N 120.867 120.867 122.582 -1.715 RESID 68 (L): HA 3.922 3.922 3.858 0.064 RESID 68 (L): CA 58.322 58.322 57.750 0.572 RESID 68 (L): CB 41.911 41.911 40.834 1.077 RESID 68 (L): H 6.936 6.936 7.314 -0.378 RESID 69 (F): N 112.682 112.682 117.381 -4.699 RESID 69 (F): HA 4.265 4.265 4.727 -0.462 RESID 69 (F): CA 60.265 60.265 59.972 0.293 RESID 69 (F): CB 38.725 38.725 38.275 0.450 RESID 69 (F): H 8.201 8.201 8.426 -0.225 RESID 70 (A): N 118.803 118.803 121.901 -3.098 RESID 70 (A): HA 4.302 4.302 3.908 0.394 RESID 70 (A): CA 54.025 54.025 53.410 0.615 RESID 70 (A): CB 19.656 19.656 18.955 0.701 RESID 70 (A): H 7.448 7.448 7.091 0.357 RESID 71 (Q): N 116.280 116.280 115.651 0.629 RESID 71 (Q): HA 4.848 4.848 4.783 0.065 RESID 71 (Q): CA 53.120 53.120 52.275 0.845 RESID 71 (Q): CB 29.026 29.026 29.672 -0.646 RESID 71 (Q): H 7.561 7.561 7.929 -0.368 RESID 72 (P): HA 4.989 4.989 4.710 0.279 RESID 72 (P): CA 64.307 64.307 62.928 1.379 RESID 72 (P): CB 30.240 30.240 30.296 -0.056 RESID 73 (T): N 109.972 109.972 111.717 -1.745 RESID 73 (T): HA 5.198 5.198 5.245 -0.047 RESID 73 (T): CA 59.292 59.292 59.746 -0.454 RESID 73 (T): CB 72.314 72.314 72.950 -0.636 RESID 73 (T): H 8.303 8.303 8.068 0.235 RESID 74 (I): N 125.105 125.105 123.456 1.649 RESID 74 (I): HA 3.061 3.061 3.368 -0.307 RESID 74 (I): CA 66.019 66.019 64.078 1.941 RESID 74 (I): CB 37.443 37.443 36.831 0.612 RESID 74 (I): H 9.908 9.908 8.987 0.921 RESID 75 (K): N 119.445 119.445 120.876 -1.431 RESID 75 (K): HA 3.797 3.797 3.836 -0.039 RESID 75 (K): CA 60.205 60.205 60.196 0.009 RESID 75 (K): CB 33.098 33.098 32.009 1.089 RESID 75 (K): H 9.024 9.024 7.807 1.217 RESID 76 (A): N 119.581 119.581 121.804 -2.223 RESID 76 (A): HA 4.216 4.216 4.055 0.161 RESID 76 (A): CA 54.809 54.809 54.949 -0.140 RESID 76 (A): CB 19.422 19.422 18.155 1.267 RESID 76 (A): H 7.621 7.621 8.143 -0.522 RESID 77 (L): N 121.833 121.833 118.957 2.876 RESID 77 (L): HA 4.097 4.097 3.915 0.182 RESID 77 (L): CA 57.612 57.612 57.657 -0.045 RESID 77 (L): CB 42.192 42.192 41.249 0.943 RESID 77 (L): H 8.915 8.915 8.112 0.803 RESID 78 (A): N 120.481 120.481 121.870 -1.389 RESID 78 (A): HA 3.751 3.751 3.861 -0.110 RESID 78 (A): CA 55.117 55.117 55.290 -0.173 RESID 78 (A): CB 19.603 19.603 18.081 1.522 RESID 78 (A): H 9.393 9.393 8.552 0.841 RESID 79 (Q): N 117.799 117.799 118.296 -0.497 RESID 79 (Q): HA 4.069 4.069 4.031 0.038 RESID 79 (Q): CA 58.790 58.790 58.735 0.055 RESID 79 (Q): CB 28.256 28.256 29.013 -0.757 RESID 79 (Q): H 7.179 7.179 7.909 -0.730 RESID 80 (Y): N 121.754 121.754 121.891 -0.137 RESID 80 (Y): HA 3.982 3.982 4.098 -0.116 RESID 80 (Y): CA 61.965 61.965 61.517 0.448 RESID 80 (Y): CB 38.227 38.227 38.625 -0.398 RESID 80 (Y): H 7.716 7.716 8.516 -0.800 RESID 81 (V): N 117.864 117.864 118.821 -0.957 RESID 81 (V): HA 3.264 3.264 3.410 -0.146 RESID 81 (V): CA 66.719 66.719 66.289 0.430 RESID 81 (V): CB 32.032 32.032 31.170 0.862 RESID 81 (V): H 8.536 8.536 8.560 -0.024 RESID 82 (A): N 121.044 121.044 123.122 -2.078 RESID 82 (A): HA 3.931 3.931 3.958 -0.027 RESID 82 (A): CA 55.130 55.130 54.905 0.225 RESID 82 (A): CB 18.588 18.588 18.154 0.434 RESID 82 (A): H 8.420 8.420 8.314 0.106 RESID 83 (T): N 109.020 109.020 111.640 -2.620 RESID 83 (T): HA 4.081 4.081 3.919 0.162 RESID 83 (T): CA 64.388 64.388 64.367 0.021 RESID 83 (T): CB 69.529 69.529 68.887 0.642 RESID 83 (T): H 7.558 7.558 7.870 -0.312 RESID 84 (R): N 119.856 119.856 119.041 0.815 RESID 84 (R): HA 4.199 4.199 4.283 -0.084 RESID 84 (R): CA 56.279 56.279 58.601 -2.322 RESID 84 (R): CB 30.866 30.866 30.788 0.078 RESID 84 (R): H 7.368 7.368 7.422 -0.054 RESID 85 (S): N 114.607 114.607 114.177 0.430 RESID 85 (S): HA 4.301 4.301 4.320 -0.019 RESID 85 (S): CA 58.927 58.927 59.977 -1.050 RESID 85 (S): CB 63.778 63.778 63.043 0.735 RESID 85 (S): H 7.783 7.783 7.841 -0.058 RESID 86 (H): HA 4.608 4.608 4.351 0.257 RESID 86 (H): CA 56.102 56.102 55.393 0.709 RESID 86 (H): CB 30.233 30.233 30.458 -0.225 RESID 87 (H): N 125.453 125.453 120.742 4.711 RESID 87 (H): HA 4.421 4.421 4.441 -0.020 RESID 87 (H): CA 57.381 57.381 55.887 1.494 RESID 87 (H): CB 30.430 30.430 28.785 1.645 RESID 87 (H): H 8.102 8.102 8.723 -0.621 N HA C CA CB H RESID 4 (T): -3.973 -0.015 ----- -1.744 2.054 0.044 RESID 5 (E): -0.192 -0.147 ----- 0.613 0.422 0.262 RESID 6 (A): 0.853 -0.106 ----- 0.561 -0.171 0.485 RESID 7 (Q): 0.889 0.008 ----- -0.068 0.086 0.138 RESID 8 (Y): 3.129 -0.057 ----- 1.052 -0.569 0.207 RESID 9 (V): 0.940 -0.056 ----- 0.437 -0.359 -1.606 RESID 10 (A): -0.413 -0.111 ----- 0.377 -0.287 0.289 RESID 11 (P): ----- -0.116 ----- 0.716 0.383 ----- RESID 12 (T): 1.032 0.054 ----- 0.705 1.850 1.422 RESID 13 (N): -4.678 -0.141 ----- -0.463 -0.311 -0.223 RESID 14 (A): ----- 0.180 ----- 0.326 0.595 ----- RESID 15 (V): 2.113 0.493 ----- -1.095 0.509 -0.267 RESID 16 (E): -1.122 -0.351 ----- 0.042 1.942 0.553 RESID 17 (S): -2.120 -0.120 ----- 0.628 -0.277 0.273 RESID 18 (K): 3.159 0.095 ----- -0.983 -2.364 0.409 RESID 19 (L): -1.754 -0.094 ----- 0.092 0.602 0.740 RESID 20 (A): -0.173 0.143 ----- 0.981 -1.041 -0.023 RESID 21 (E): -0.292 -0.209 ----- 0.288 0.139 0.218 RESID 22 (I): 0.165 -0.054 ----- 0.484 0.679 0.663 RESID 23 (W): 0.815 -0.180 ----- 1.346 0.610 1.365 RESID 24 (E): -0.911 0.061 ----- 0.965 0.018 1.003 RESID 25 (R): 1.538 0.052 ----- 0.232 -0.054 0.028 RESID 26 (V): 0.834 -0.151 ----- 0.931 -0.020 0.990 RESID 27 (L): -0.838 -0.067 ----- 0.089 0.105 0.659 RESID 28 (G): 0.773 ----- ----- 0.994 ----- -0.040 RESID 29 (V): 1.234 -0.337 ----- 0.809 0.950 -0.488 RESID 30 (S): 0.959 -0.350 ----- 0.027 0.157 -0.146 RESID 31 (G): 1.022 ----- ----- 1.776 ----- -0.403 RESID 32 (I): -0.689 -0.360 ----- 3.573 1.735 0.603 RESID 33 (G): 1.039 ----- ----- 0.781 ----- 0.096 RESID 34 (I): -8.796 0.160 ----- 0.217 -0.211 0.231 RESID 35 (L): 4.483 0.009 ----- 0.184 0.986 0.353 RESID 36 (D): -1.884 -0.173 ----- -1.010 -0.561 -0.363 RESID 37 (N): -0.572 -0.238 ----- 0.241 0.485 0.467 RESID 38 (F): -2.004 -0.471 ----- -0.599 1.951 0.314 RESID 39 (F): -1.987 -0.610 ----- -0.695 -0.600 -0.018 RESID 40 (Q): 0.666 0.233 ----- -1.079 0.813 0.241 RESID 41 (I): -5.781 0.589 ----- -1.547 -0.520 -0.656 RESID 42 (G): 0.365 ----- ----- 0.242 ----- 0.224 RESID 43 (G): -1.626 ----- ----- 0.941 ----- 0.362 RESID 44 (H): -4.616 -0.090 ----- -0.052 0.866 -1.412 RESID 45 (A): ----- 0.054 ----- 1.914 0.394 ----- RESID 46 (L): -0.510 0.399 ----- 0.625 -0.429 0.432 RESID 47 (K): 0.525 0.326 ----- 0.061 1.686 0.449 RESID 48 (A): 0.467 0.050 ----- 0.256 0.375 0.497 RESID 49 (M): -0.192 0.133 ----- -0.404 -0.156 -0.145 RESID 50 (A): 1.506 0.287 ----- 0.153 0.315 -0.376 RESID 51 (V): -0.428 -0.160 ----- 1.247 0.522 0.318 RESID 52 (A): -0.080 0.096 ----- 1.127 0.030 0.856 RESID 53 (A): 1.398 0.277 ----- 0.425 -0.239 0.527 RESID 54 (Q): 0.704 -0.047 ----- 0.963 -0.178 0.211 RESID 55 (V): 0.902 -0.301 ----- 1.135 0.525 0.731 RESID 56 (H): 1.221 -0.386 ----- 1.681 0.278 -0.140 RESID 57 (R): 1.744 -0.298 ----- 0.751 0.317 0.264 RESID 58 (E): -3.104 -0.270 ----- -0.227 0.109 -0.095 RESID 59 (Y): -4.002 0.065 ----- 0.886 2.190 -0.149 RESID 60 (Q): 0.575 -0.778 ----- 0.667 -1.304 0.533 RESID 61 (V): -1.977 0.074 ----- 0.356 -0.228 -1.375 RESID 62 (E): -2.194 0.717 ----- -0.864 -0.102 0.281 RESID 63 (L): -0.750 0.018 ----- -0.199 -0.113 0.484 RESID 64 (P): ----- -0.097 ----- -0.136 -0.405 ----- RESID 65 (L): 3.083 -0.165 ----- 0.611 -1.467 0.163 RESID 66 (K): -3.883 -0.147 ----- 0.396 0.577 0.076 RESID 67 (V): 0.851 -0.096 ----- 1.264 -0.269 -0.432 RESID 68 (L): -1.715 0.064 ----- 0.572 1.077 -0.378 RESID 69 (F): -4.699 -0.462 ----- 0.293 0.450 -0.225 RESID 70 (A): -3.098 0.394 ----- 0.615 0.701 0.357 RESID 71 (Q): 0.629 0.065 ----- 0.845 -0.646 -0.368 RESID 72 (P): ----- 0.279 ----- 1.379 -0.056 ----- RESID 73 (T): -1.745 -0.047 ----- -0.454 -0.636 0.235 RESID 74 (I): 1.649 -0.307 ----- 1.941 0.612 0.921 RESID 75 (K): -1.431 -0.039 ----- 0.009 1.089 1.217 RESID 76 (A): -2.223 0.161 ----- -0.140 1.267 -0.522 RESID 77 (L): 2.876 0.182 ----- -0.045 0.943 0.803 RESID 78 (A): -1.389 -0.110 ----- -0.173 1.522 0.841 RESID 79 (Q): -0.497 0.038 ----- 0.055 -0.757 -0.730 RESID 80 (Y): -0.137 -0.116 ----- 0.448 -0.398 -0.800 RESID 81 (V): -0.957 -0.146 ----- 0.430 0.862 -0.024 RESID 82 (A): -2.078 -0.027 ----- 0.225 0.434 0.106 RESID 83 (T): -2.620 0.162 ----- 0.021 0.642 -0.312 RESID 84 (R): 0.815 -0.084 ----- -2.322 0.078 -0.054 RESID 85 (S): 0.430 -0.019 ----- -1.050 0.735 -0.058 RESID 86 (H): ----- 0.257 ----- 0.709 -0.225 ----- RESID 87 (H): 4.711 -0.020 ----- 1.494 1.645 -0.621 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 78 Average Difference: 0.436 +/- 2.287 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 90 Average Difference: 0.056 +/- 0.327 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: 0.929 ppm Count: 85 Average Difference: -0.345 +/- 0.867 ppm DATA CS_STAT_INFO CB RMS: 0.869 ppm Count: 80 Average Difference: -0.276 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 78 Average Difference: -0.134 +/- 0.572 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.452 -0.292 RESID 3 (V): CA 63.130 63.130 61.456 1.674 RESID 3 (V): CB 32.605 32.605 34.212 -1.607 RESID 4 (T): N 117.074 117.074 114.962 2.112 RESID 4 (T): HA 4.454 4.454 4.419 0.035 RESID 4 (T): CA 61.454 61.454 61.257 0.197 RESID 4 (T): CB 70.203 70.203 69.719 0.484 RESID 4 (T): H 8.269 8.269 8.037 0.232 RESID 5 (E): N 122.628 122.628 118.253 4.375 RESID 5 (E): HA 4.305 4.305 4.049 0.256 RESID 5 (E): CA 56.689 56.689 56.425 0.264 RESID 5 (E): CB 30.297 30.297 29.332 0.965 RESID 5 (E): H 8.465 8.465 8.683 -0.218 RESID 6 (A): N 124.915 124.915 121.740 3.175 RESID 6 (A): HA 4.301 4.301 4.208 0.093 RESID 6 (A): CA 52.392 52.392 52.971 -0.579 RESID 6 (A): CB 19.520 19.520 19.770 -0.250 RESID 6 (A): H 8.333 8.333 7.972 0.361 RESID 7 (Q): N 120.476 120.476 120.580 -0.104 RESID 7 (Q): HA 4.275 4.275 4.582 -0.307 RESID 7 (Q): CA 55.512 55.512 54.256 1.256 RESID 7 (Q): CB 29.495 29.495 30.405 -0.910 RESID 7 (Q): H 8.340 8.340 8.335 0.005 RESID 8 (Y): N 124.499 124.499 121.338 3.161 RESID 8 (Y): HA 4.386 4.386 4.332 0.054 RESID 8 (Y): CA 60.233 60.233 59.293 0.940 RESID 8 (Y): CB 38.173 38.173 38.913 -0.740 RESID 8 (Y): H 8.506 8.506 8.347 0.159 RESID 9 (V): N 130.011 130.011 128.181 1.830 RESID 9 (V): HA 3.748 3.748 3.780 -0.032 RESID 9 (V): CA 61.317 61.317 61.053 0.264 RESID 9 (V): CB 34.738 34.738 34.343 0.395 RESID 9 (V): H 6.756 6.756 8.141 -1.385 RESID 10 (A): N 130.264 130.264 129.473 0.791 RESID 10 (A): HA 4.172 4.172 4.305 -0.133 RESID 10 (A): CA 50.602 50.602 50.468 0.134 RESID 10 (A): CB 17.676 17.676 18.390 -0.713 RESID 10 (A): H 8.125 8.125 7.882 0.243 RESID 11 (P): HA 4.186 4.186 4.365 -0.179 RESID 11 (P): CA 63.808 63.808 62.655 1.153 RESID 11 (P): CB 32.674 32.674 32.542 0.132 RESID 12 (T): N 113.591 113.591 108.692 4.899 RESID 12 (T): HA 4.469 4.469 4.314 0.155 RESID 12 (T): CA 61.950 61.950 62.203 -0.252 RESID 12 (T): CB 71.622 71.622 69.785 1.837 RESID 12 (T): H 9.701 9.701 8.064 1.637 RESID 13 (N): N 116.088 116.088 120.038 -3.950 RESID 13 (N): HA 4.771 4.771 4.906 -0.135 RESID 13 (N): CA 51.947 51.947 52.148 -0.201 RESID 13 (N): CB 39.736 39.736 39.849 -0.113 RESID 13 (N): H 7.423 7.423 7.798 -0.375 RESID 14 (A): HA 4.136 4.136 3.997 0.139 RESID 14 (A): CA 55.484 55.484 54.908 0.576 RESID 14 (A): CB 19.020 19.020 18.472 0.548 RESID 15 (V): N 120.332 120.332 118.868 1.464 RESID 15 (V): HA 4.191 4.191 3.854 0.337 RESID 15 (V): CA 65.158 65.158 65.777 -0.619 RESID 15 (V): CB 31.513 31.513 30.933 0.580 RESID 15 (V): H 7.938 7.938 8.181 -0.243 RESID 16 (E): N 118.751 118.751 119.473 -0.722 RESID 16 (E): HA 3.550 3.550 3.895 -0.345 RESID 16 (E): CA 59.495 59.495 59.758 -0.263 RESID 16 (E): CB 30.851 30.851 28.976 1.875 RESID 16 (E): H 8.470 8.470 8.579 -0.109 RESID 17 (S): N 112.637 112.637 114.436 -1.799 RESID 17 (S): HA 3.968 3.968 4.112 -0.144 RESID 17 (S): CA 62.523 62.523 61.657 0.866 RESID 17 (S): CB 62.669 62.669 62.807 -0.138 RESID 17 (S): H 8.386 8.386 8.190 0.196 RESID 18 (K): N 124.394 124.394 121.485 2.909 RESID 18 (K): HA 4.287 4.287 4.040 0.247 RESID 18 (K): CA 57.421 57.421 59.396 -1.975 RESID 18 (K): CB 30.018 30.018 32.401 -2.383 RESID 18 (K): H 8.104 8.104 7.492 0.612 RESID 19 (L): N 118.589 118.589 119.853 -1.264 RESID 19 (L): HA 4.027 4.027 4.085 -0.058 RESID 19 (L): CA 58.178 58.178 58.498 -0.320 RESID 19 (L): CB 42.135 42.135 41.501 0.634 RESID 19 (L): H 8.742 8.742 7.700 1.042 RESID 20 (A): N 121.037 121.037 120.916 0.121 RESID 20 (A): HA 3.775 3.775 3.698 0.077 RESID 20 (A): CA 56.194 56.194 55.195 0.999 RESID 20 (A): CB 16.862 16.862 17.991 -1.129 RESID 20 (A): H 8.199 8.199 8.159 0.040 RESID 21 (E): N 118.948 118.948 118.800 0.148 RESID 21 (E): HA 4.129 4.129 4.166 -0.037 RESID 21 (E): CA 59.788 59.788 59.348 0.440 RESID 21 (E): CB 29.887 29.887 29.695 0.192 RESID 21 (E): H 7.716 7.716 7.587 0.129 RESID 22 (I): N 120.355 120.355 120.330 0.025 RESID 22 (I): HA 3.780 3.780 3.793 -0.013 RESID 22 (I): CA 65.850 65.850 65.151 0.699 RESID 22 (I): CB 38.677 38.677 37.766 0.911 RESID 22 (I): H 8.409 8.409 7.939 0.470 RESID 23 (W): N 120.272 120.272 119.740 0.532 RESID 23 (W): HA 4.191 4.191 4.333 -0.142 RESID 23 (W): CA 61.819 61.819 61.274 0.545 RESID 23 (W): CB 29.177 29.177 28.434 0.743 RESID 23 (W): H 9.551 9.551 8.579 0.972 RESID 24 (E): N 119.281 119.281 118.879 0.402 RESID 24 (E): HA 4.210 4.210 4.048 0.162 RESID 24 (E): CA 60.695 60.695 59.728 0.967 RESID 24 (E): CB 29.397 29.397 29.188 0.209 RESID 24 (E): H 9.039 9.039 7.896 1.143 RESID 25 (R): N 119.408 119.408 118.839 0.569 RESID 25 (R): HA 4.205 4.205 4.140 0.065 RESID 25 (R): CA 59.015 59.015 58.952 0.063 RESID 25 (R): CB 30.246 30.246 30.339 -0.093 RESID 25 (R): H 8.060 8.060 7.953 0.107 RESID 26 (V): N 119.220 119.220 118.819 0.401 RESID 26 (V): HA 3.782 3.782 3.907 -0.125 RESID 26 (V): CA 65.845 65.845 65.294 0.551 RESID 26 (V): CB 32.717 32.717 32.505 0.212 RESID 26 (V): H 8.475 8.475 7.536 0.939 RESID 27 (L): N 116.095 116.095 116.617 -0.522 RESID 27 (L): HA 4.018 4.018 4.042 -0.024 RESID 27 (L): CA 55.757 55.757 55.743 0.014 RESID 27 (L): CB 42.504 42.504 42.005 0.499 RESID 27 (L): H 9.005 9.005 8.267 0.738 RESID 28 (G): N 108.722 108.722 106.928 1.794 RESID 28 (G): CA 46.721 46.721 45.573 1.148 RESID 28 (G): H 8.056 8.056 7.974 0.082 RESID 29 (V): N 115.103 115.103 116.313 -1.210 RESID 29 (V): HA 4.457 4.457 4.637 -0.180 RESID 29 (V): CA 59.845 59.845 59.688 0.157 RESID 29 (V): CB 35.477 35.477 33.559 1.919 RESID 29 (V): H 7.044 7.044 7.454 -0.410 RESID 30 (S): N 115.417 115.417 115.605 -0.188 RESID 30 (S): HA 4.683 4.683 4.829 -0.146 RESID 30 (S): CA 56.970 56.970 58.285 -1.315 RESID 30 (S): CB 65.294 65.294 63.862 1.432 RESID 30 (S): H 8.151 8.151 8.240 -0.089 RESID 31 (G): N 112.008 112.008 115.937 -3.929 RESID 31 (G): CA 46.545 46.545 45.023 1.522 RESID 31 (G): H 8.573 8.573 9.500 -0.927 RESID 32 (I): N 121.204 121.204 121.848 -0.644 RESID 32 (I): HA 3.898 3.898 4.442 -0.544 RESID 32 (I): CA 63.126 63.126 60.129 2.997 RESID 32 (I): CB 38.993 38.993 37.367 1.626 RESID 32 (I): H 8.241 8.241 8.203 0.038 RESID 33 (G): N 115.038 115.038 114.335 0.703 RESID 33 (G): CA 44.330 44.330 43.258 1.072 RESID 33 (G): H 8.760 8.760 7.920 0.840 RESID 34 (I): N 110.067 110.067 118.742 -8.675 RESID 34 (I): HA 4.017 4.017 3.883 0.134 RESID 34 (I): CA 64.500 64.500 64.399 0.101 RESID 34 (I): CB 37.731 37.731 38.123 -0.392 RESID 34 (I): H 8.566 8.566 8.495 0.071 RESID 35 (L): N 117.052 117.052 113.781 3.271 RESID 35 (L): HA 4.692 4.692 4.533 0.159 RESID 35 (L): CA 53.247 53.247 53.619 -0.372 RESID 35 (L): CB 42.094 42.094 40.980 1.114 RESID 35 (L): H 8.191 8.191 7.709 0.482 RESID 36 (D): N 121.535 121.535 122.199 -0.664 RESID 36 (D): HA 4.387 4.387 4.594 -0.207 RESID 36 (D): CA 55.244 55.244 54.671 0.573 RESID 36 (D): CB 41.170 41.170 42.245 -1.075 RESID 36 (D): H 7.098 7.098 7.458 -0.360 RESID 37 (N): N 123.266 123.266 125.237 -1.971 RESID 37 (N): HA 4.954 4.954 5.177 -0.223 RESID 37 (N): CA 53.319 53.319 53.872 -0.553 RESID 37 (N): CB 39.610 39.610 39.234 0.376 RESID 37 (N): H 9.116 9.116 8.716 0.400 RESID 38 (F): N 126.469 126.469 127.525 -1.056 RESID 38 (F): HA 3.393 3.393 3.686 -0.293 RESID 38 (F): CA 61.965 61.965 62.745 -0.780 RESID 38 (F): CB 40.851 40.851 38.827 2.024 RESID 38 (F): H 9.344 9.344 8.664 0.680 RESID 39 (F): N 112.189 112.189 114.046 -1.857 RESID 39 (F): HA 3.933 3.933 4.562 -0.629 RESID 39 (F): CA 59.682 59.682 60.044 -0.362 RESID 39 (F): CB 38.040 38.040 38.825 -0.785 RESID 39 (F): H 8.052 8.052 8.276 -0.224 RESID 40 (Q): N 119.928 119.928 120.760 -0.832 RESID 40 (Q): HA 4.392 4.392 4.165 0.227 RESID 40 (Q): CA 57.191 57.191 58.288 -1.097 RESID 40 (Q): CB 29.466 29.466 28.487 0.979 RESID 40 (Q): H 8.297 8.297 7.856 0.441 RESID 41 (I): N 110.997 110.997 116.701 -5.704 RESID 41 (I): HA 4.493 4.493 3.903 0.590 RESID 41 (I): CA 61.348 61.348 62.425 -1.077 RESID 41 (I): CB 37.882 37.882 38.321 -0.439 RESID 41 (I): H 7.133 7.133 7.816 -0.683 RESID 42 (G): N 106.355 106.355 106.344 0.011 RESID 42 (G): CA 44.679 44.679 44.572 0.107 RESID 42 (G): H 7.433 7.433 7.369 0.064 RESID 43 (G): N 107.808 107.808 108.778 -0.970 RESID 43 (G): CA 45.389 45.389 44.319 1.070 RESID 43 (G): H 7.826 7.826 7.260 0.566 RESID 44 (H): N 112.337 112.337 120.127 -7.790 RESID 44 (H): HA 4.979 4.979 5.024 -0.045 RESID 44 (H): CA 54.773 54.773 53.651 1.122 RESID 44 (H): CB 31.867 31.867 31.758 0.109 RESID 44 (H): H 6.369 6.369 7.349 -0.980 RESID 45 (A): HA 4.264 4.264 4.296 -0.032 RESID 45 (A): CA 57.581 57.581 55.640 1.941 RESID 45 (A): CB 18.718 18.718 18.268 0.450 RESID 46 (L): N 117.791 117.791 118.418 -0.627 RESID 46 (L): HA 4.420 4.420 4.036 0.384 RESID 46 (L): CA 58.559 58.559 57.804 0.755 RESID 46 (L): CB 41.652 41.652 42.136 -0.484 RESID 46 (L): H 8.807 8.807 8.462 0.345 RESID 47 (K): N 118.822 118.822 118.083 0.739 RESID 47 (K): HA 4.200 4.200 3.910 0.290 RESID 47 (K): CA 58.352 58.352 58.304 0.048 RESID 47 (K): CB 32.994 32.994 31.393 1.601 RESID 47 (K): H 7.589 7.589 7.253 0.336 RESID 48 (A): N 122.769 122.769 122.326 0.443 RESID 48 (A): HA 3.575 3.575 3.207 0.368 RESID 48 (A): CA 55.102 55.102 54.748 0.354 RESID 48 (A): CB 18.239 18.239 17.799 0.440 RESID 48 (A): H 8.736 8.736 8.231 0.505 RESID 49 (M): N 116.936 116.936 117.194 -0.258 RESID 49 (M): HA 4.169 4.169 4.025 0.144 RESID 49 (M): CA 58.869 58.869 59.218 -0.348 RESID 49 (M): CB 32.511 32.511 32.593 -0.082 RESID 49 (M): H 8.000 8.000 7.738 0.262 RESID 50 (A): N 123.686 123.686 122.516 1.170 RESID 50 (A): HA 4.401 4.401 4.071 0.330 RESID 50 (A): CA 55.265 55.265 55.315 -0.050 RESID 50 (A): CB 18.320 18.320 17.968 0.352 RESID 50 (A): H 7.389 7.389 7.734 -0.345 RESID 51 (V): N 118.885 118.885 118.226 0.659 RESID 51 (V): HA 3.437 3.437 3.653 -0.216 RESID 51 (V): CA 66.975 66.975 65.332 1.643 RESID 51 (V): CB 31.268 31.268 30.448 0.820 RESID 51 (V): H 7.981 7.981 7.637 0.344 RESID 52 (A): N 121.555 121.555 122.517 -0.962 RESID 52 (A): HA 3.990 3.990 3.896 0.094 RESID 52 (A): CA 56.056 56.056 55.038 1.018 RESID 52 (A): CB 18.099 18.099 18.044 0.055 RESID 52 (A): H 8.499 8.499 7.653 0.846 RESID 53 (A): N 121.958 121.958 120.299 1.659 RESID 53 (A): HA 4.346 4.346 4.080 0.266 RESID 53 (A): CA 55.454 55.454 55.045 0.409 RESID 53 (A): CB 18.079 18.079 18.295 -0.216 RESID 53 (A): H 8.238 8.238 8.125 0.113 RESID 54 (Q): N 118.520 118.520 118.172 0.348 RESID 54 (Q): HA 4.157 4.157 4.170 -0.013 RESID 54 (Q): CA 59.303 59.303 58.475 0.828 RESID 54 (Q): CB 28.684 28.684 28.979 -0.295 RESID 54 (Q): H 7.914 7.914 7.710 0.204 RESID 55 (V): N 121.643 121.643 121.470 0.173 RESID 55 (V): HA 3.673 3.673 3.950 -0.277 RESID 55 (V): CA 67.521 67.521 67.260 0.261 RESID 55 (V): CB 31.569 31.569 31.554 0.015 RESID 55 (V): H 8.915 8.915 8.543 0.372 RESID 56 (H): N 120.993 120.993 119.254 1.739 RESID 56 (H): HA 4.314 4.314 4.717 -0.403 RESID 56 (H): CA 60.994 60.994 58.912 2.082 RESID 56 (H): CB 30.226 30.226 29.931 0.295 RESID 56 (H): H 8.328 8.328 8.370 -0.042 RESID 57 (R): N 119.241 119.241 117.897 1.344 RESID 57 (R): HA 3.963 3.963 4.267 -0.304 RESID 57 (R): CA 59.269 59.269 58.560 0.709 RESID 57 (R): CB 30.220 30.220 29.896 0.324 RESID 57 (R): H 7.849 7.849 7.627 0.222 RESID 58 (E): N 116.079 116.079 118.954 -2.875 RESID 58 (E): HA 3.944 3.944 4.191 -0.247 RESID 58 (E): CA 58.351 58.351 58.664 -0.313 RESID 58 (E): CB 30.571 30.571 30.535 0.035 RESID 58 (E): H 7.874 7.874 8.192 -0.318 RESID 59 (Y): N 112.274 112.274 116.106 -3.832 RESID 59 (Y): HA 4.686 4.686 4.532 0.154 RESID 59 (Y): CA 58.616 58.616 58.588 0.028 RESID 59 (Y): CB 40.589 40.589 38.524 2.065 RESID 59 (Y): H 8.303 8.303 8.300 0.003 RESID 60 (Q): N 115.629 115.629 115.746 -0.117 RESID 60 (Q): HA 3.481 3.481 4.311 -0.830 RESID 60 (Q): CA 57.418 57.418 56.707 0.711 RESID 60 (Q): CB 25.628 25.628 26.988 -1.360 RESID 60 (Q): H 8.382 8.382 7.723 0.659 RESID 61 (V): N 114.547 114.547 116.376 -1.829 RESID 61 (V): HA 4.347 4.347 4.258 0.089 RESID 61 (V): CA 60.118 60.118 60.028 0.090 RESID 61 (V): CB 35.547 35.547 35.669 -0.122 RESID 61 (V): H 6.532 6.532 7.910 -1.378 RESID 62 (E): N 125.938 125.938 128.793 -2.855 RESID 62 (E): HA 4.270 4.270 3.423 0.847 RESID 62 (E): CA 55.857 55.857 56.736 -0.879 RESID 62 (E): CB 30.334 30.334 30.304 0.030 RESID 62 (E): H 8.741 8.741 8.369 0.372 RESID 63 (L): N 127.837 127.837 128.010 -0.173 RESID 63 (L): HA 4.845 4.845 4.835 0.010 RESID 63 (L): CA 50.751 50.751 51.361 -0.610 RESID 63 (L): CB 43.313 43.313 43.405 -0.092 RESID 63 (L): H 8.939 8.939 8.531 0.408 RESID 64 (P): HA 4.446 4.446 4.527 -0.081 RESID 64 (P): CA 62.060 62.060 62.167 -0.107 RESID 64 (P): CB 32.346 32.346 32.850 -0.504 RESID 65 (L): N 126.325 126.325 123.937 2.388 RESID 65 (L): HA 3.772 3.772 3.986 -0.214 RESID 65 (L): CA 58.426 58.426 58.168 0.258 RESID 65 (L): CB 40.688 40.688 41.927 -1.239 RESID 65 (L): H 8.746 8.746 8.566 0.180 RESID 66 (K): N 114.157 114.157 118.528 -4.371 RESID 66 (K): HA 3.999 3.999 4.454 -0.455 RESID 66 (K): CA 59.383 59.383 59.093 0.290 RESID 66 (K): CB 32.166 32.166 31.760 0.406 RESID 66 (K): H 8.551 8.551 8.455 0.096 RESID 67 (V): N 119.827 119.827 119.310 0.517 RESID 67 (V): HA 3.611 3.611 3.766 -0.155 RESID 67 (V): CA 65.655 65.655 65.121 0.534 RESID 67 (V): CB 31.425 31.425 31.874 -0.449 RESID 67 (V): H 7.190 7.190 7.705 -0.515 RESID 68 (L): N 120.867 120.867 122.276 -1.409 RESID 68 (L): HA 3.922 3.922 3.907 0.015 RESID 68 (L): CA 58.322 58.322 58.020 0.301 RESID 68 (L): CB 41.911 41.911 41.238 0.673 RESID 68 (L): H 6.936 6.936 7.465 -0.529 RESID 69 (F): N 112.682 112.682 117.120 -4.438 RESID 69 (F): HA 4.265 4.265 4.686 -0.421 RESID 69 (F): CA 60.265 60.265 60.225 0.040 RESID 69 (F): CB 38.725 38.725 38.728 -0.004 RESID 69 (F): H 8.201 8.201 8.546 -0.345 RESID 70 (A): N 118.803 118.803 121.554 -2.751 RESID 70 (A): HA 4.302 4.302 3.503 0.799 RESID 70 (A): CA 54.025 54.025 53.129 0.896 RESID 70 (A): CB 19.656 19.656 18.954 0.702 RESID 70 (A): H 7.448 7.448 7.389 0.059 RESID 71 (Q): N 116.280 116.280 115.450 0.830 RESID 71 (Q): HA 4.848 4.848 4.743 0.105 RESID 71 (Q): CA 53.120 53.120 52.427 0.693 RESID 71 (Q): CB 29.026 29.026 29.746 -0.720 RESID 71 (Q): H 7.561 7.561 8.087 -0.526 RESID 72 (P): HA 4.989 4.989 4.781 0.208 RESID 72 (P): CA 64.307 64.307 63.306 1.001 RESID 72 (P): CB 30.240 30.240 30.724 -0.484 RESID 73 (T): N 109.972 109.972 112.655 -2.683 RESID 73 (T): HA 5.198 5.198 5.320 -0.122 RESID 73 (T): CA 59.292 59.292 59.630 -0.338 RESID 73 (T): CB 72.314 72.314 73.055 -0.741 RESID 73 (T): H 8.303 8.303 8.226 0.077 RESID 74 (I): N 125.105 125.105 124.294 0.811 RESID 74 (I): HA 3.061 3.061 3.226 -0.165 RESID 74 (I): CA 66.019 66.019 64.324 1.695 RESID 74 (I): CB 37.443 37.443 36.801 0.642 RESID 74 (I): H 9.908 9.908 8.850 1.058 RESID 75 (K): N 119.445 119.445 120.333 -0.888 RESID 75 (K): HA 3.797 3.797 4.255 -0.458 RESID 75 (K): CA 60.205 60.205 59.899 0.306 RESID 75 (K): CB 33.098 33.098 32.114 0.984 RESID 75 (K): H 9.024 9.024 8.162 0.862 RESID 76 (A): N 119.581 119.581 122.018 -2.437 RESID 76 (A): HA 4.216 4.216 4.133 0.083 RESID 76 (A): CA 54.809 54.809 54.766 0.043 RESID 76 (A): CB 19.422 19.422 18.437 0.985 RESID 76 (A): H 7.621 7.621 7.486 0.135 RESID 77 (L): N 121.833 121.833 119.173 2.660 RESID 77 (L): HA 4.097 4.097 4.038 0.059 RESID 77 (L): CA 57.612 57.612 57.525 0.087 RESID 77 (L): CB 42.192 42.192 41.438 0.754 RESID 77 (L): H 8.915 8.915 7.943 0.972 RESID 78 (A): N 120.481 120.481 122.321 -1.840 RESID 78 (A): HA 3.751 3.751 3.845 -0.094 RESID 78 (A): CA 55.117 55.117 55.608 -0.491 RESID 78 (A): CB 19.603 19.603 18.238 1.365 RESID 78 (A): H 9.393 9.393 8.723 0.670 RESID 79 (Q): N 117.799 117.799 117.470 0.329 RESID 79 (Q): HA 4.069 4.069 3.962 0.107 RESID 79 (Q): CA 58.790 58.790 58.444 0.346 RESID 79 (Q): CB 28.256 28.256 28.503 -0.247 RESID 79 (Q): H 7.179 7.179 7.846 -0.667 RESID 80 (Y): N 121.754 121.754 122.518 -0.764 RESID 80 (Y): HA 3.982 3.982 4.061 -0.079 RESID 80 (Y): CA 61.965 61.965 61.554 0.411 RESID 80 (Y): CB 38.227 38.227 38.672 -0.445 RESID 80 (Y): H 7.716 7.716 7.996 -0.280 RESID 81 (V): N 117.864 117.864 118.761 -0.897 RESID 81 (V): HA 3.264 3.264 3.250 0.014 RESID 81 (V): CA 66.719 66.719 66.085 0.634 RESID 81 (V): CB 32.032 32.032 31.460 0.572 RESID 81 (V): H 8.536 8.536 8.577 -0.041 RESID 82 (A): N 121.044 121.044 122.420 -1.376 RESID 82 (A): HA 3.931 3.931 3.883 0.048 RESID 82 (A): CA 55.130 55.130 54.941 0.189 RESID 82 (A): CB 18.588 18.588 18.251 0.337 RESID 82 (A): H 8.420 8.420 8.319 0.101 RESID 83 (T): N 109.020 109.020 111.914 -2.894 RESID 83 (T): HA 4.081 4.081 3.827 0.254 RESID 83 (T): CA 64.388 64.388 64.660 -0.272 RESID 83 (T): CB 69.529 69.529 68.904 0.625 RESID 83 (T): H 7.558 7.558 7.866 -0.308 RESID 84 (R): N 119.856 119.856 119.198 0.658 RESID 84 (R): HA 4.199 4.199 4.085 0.114 RESID 84 (R): CA 56.279 56.279 58.169 -1.890 RESID 84 (R): CB 30.866 30.866 30.098 0.768 RESID 84 (R): H 7.368 7.368 7.166 0.202 RESID 85 (S): N 114.607 114.607 112.464 2.143 RESID 85 (S): HA 4.301 4.301 4.408 -0.107 RESID 85 (S): CA 58.927 58.927 58.478 0.449 RESID 85 (S): CB 63.778 63.778 63.078 0.700 RESID 85 (S): H 7.783 7.783 7.579 0.204 RESID 86 (H): HA 4.608 4.608 4.726 -0.118 RESID 86 (H): CA 56.102 56.102 53.849 2.253 RESID 86 (H): CB 30.233 30.233 29.586 0.647 RESID 87 (H): N 125.453 125.453 125.385 0.068 RESID 87 (H): HA 4.421 4.421 4.419 0.002 RESID 87 (H): CA 57.381 57.381 56.812 0.569 RESID 87 (H): CB 30.430 30.430 28.853 1.577 RESID 87 (H): H 8.102 8.102 8.821 -0.719 N HA C CA CB H RESID 4 (T): 2.112 0.035 ----- 0.197 0.484 0.232 RESID 5 (E): 4.375 0.256 ----- 0.264 0.965 -0.218 RESID 6 (A): 3.175 0.093 ----- -0.579 -0.250 0.361 RESID 7 (Q): -0.104 -0.307 ----- 1.256 -0.910 0.005 RESID 8 (Y): 3.161 0.054 ----- 0.940 -0.740 0.159 RESID 9 (V): 1.830 -0.032 ----- 0.264 0.395 -1.385 RESID 10 (A): 0.791 -0.133 ----- 0.134 -0.713 0.243 RESID 11 (P): ----- -0.179 ----- 1.153 0.132 ----- RESID 12 (T): 4.899 0.155 ----- -0.252 1.837 1.637 RESID 13 (N): -3.950 -0.135 ----- -0.201 -0.113 -0.375 RESID 14 (A): ----- 0.139 ----- 0.576 0.548 ----- RESID 15 (V): 1.464 0.337 ----- -0.619 0.580 -0.243 RESID 16 (E): -0.722 -0.345 ----- -0.263 1.875 -0.109 RESID 17 (S): -1.799 -0.144 ----- 0.866 -0.138 0.196 RESID 18 (K): 2.909 0.247 ----- -1.975 -2.383 0.612 RESID 19 (L): -1.264 -0.058 ----- -0.320 0.634 1.042 RESID 20 (A): 0.121 0.077 ----- 0.999 -1.129 0.040 RESID 21 (E): 0.148 -0.037 ----- 0.440 0.192 0.129 RESID 22 (I): 0.025 -0.013 ----- 0.699 0.911 0.470 RESID 23 (W): 0.532 -0.142 ----- 0.545 0.743 0.972 RESID 24 (E): 0.402 0.162 ----- 0.967 0.209 1.143 RESID 25 (R): 0.569 0.065 ----- 0.063 -0.093 0.107 RESID 26 (V): 0.401 -0.125 ----- 0.551 0.212 0.939 RESID 27 (L): -0.522 -0.024 ----- 0.014 0.499 0.738 RESID 28 (G): 1.794 ----- ----- 1.148 ----- 0.082 RESID 29 (V): -1.210 -0.180 ----- 0.157 1.919 -0.410 RESID 30 (S): -0.188 -0.146 ----- -1.315 1.432 -0.089 RESID 31 (G): -3.929 ----- ----- 1.522 ----- -0.927 RESID 32 (I): -0.644 -0.544 ----- 2.997 1.626 0.038 RESID 33 (G): 0.703 ----- ----- 1.072 ----- 0.840 RESID 34 (I): -8.675 0.134 ----- 0.101 -0.392 0.071 RESID 35 (L): 3.271 0.159 ----- -0.372 1.114 0.482 RESID 36 (D): -0.664 -0.207 ----- 0.573 -1.075 -0.360 RESID 37 (N): -1.971 -0.223 ----- -0.553 0.376 0.400 RESID 38 (F): -1.056 -0.293 ----- -0.780 2.024 0.680 RESID 39 (F): -1.857 -0.629 ----- -0.362 -0.785 -0.224 RESID 40 (Q): -0.832 0.227 ----- -1.097 0.979 0.441 RESID 41 (I): -5.704 0.590 ----- -1.077 -0.439 -0.683 RESID 42 (G): 0.011 ----- ----- 0.107 ----- 0.064 RESID 43 (G): -0.970 ----- ----- 1.070 ----- 0.566 RESID 44 (H): -7.790 -0.045 ----- 1.122 0.109 -0.980 RESID 45 (A): ----- -0.032 ----- 1.941 0.450 ----- RESID 46 (L): -0.627 0.384 ----- 0.755 -0.484 0.345 RESID 47 (K): 0.739 0.290 ----- 0.048 1.601 0.336 RESID 48 (A): 0.443 0.368 ----- 0.354 0.440 0.505 RESID 49 (M): -0.258 0.144 ----- -0.348 -0.082 0.262 RESID 50 (A): 1.170 0.330 ----- -0.050 0.352 -0.345 RESID 51 (V): 0.659 -0.216 ----- 1.643 0.820 0.344 RESID 52 (A): -0.962 0.094 ----- 1.018 0.055 0.846 RESID 53 (A): 1.659 0.266 ----- 0.409 -0.216 0.113 RESID 54 (Q): 0.348 -0.013 ----- 0.828 -0.295 0.204 RESID 55 (V): 0.173 -0.277 ----- 0.261 0.015 0.372 RESID 56 (H): 1.739 -0.403 ----- 2.082 0.295 -0.042 RESID 57 (R): 1.344 -0.304 ----- 0.709 0.324 0.222 RESID 58 (E): -2.875 -0.247 ----- -0.313 0.035 -0.318 RESID 59 (Y): -3.832 0.154 ----- 0.028 2.065 0.003 RESID 60 (Q): -0.117 -0.830 ----- 0.711 -1.360 0.659 RESID 61 (V): -1.829 0.089 ----- 0.090 -0.122 -1.378 RESID 62 (E): -2.855 0.847 ----- -0.879 0.030 0.372 RESID 63 (L): -0.173 0.010 ----- -0.610 -0.092 0.408 RESID 64 (P): ----- -0.081 ----- -0.107 -0.504 ----- RESID 65 (L): 2.388 -0.214 ----- 0.258 -1.239 0.180 RESID 66 (K): -4.371 -0.455 ----- 0.290 0.406 0.096 RESID 67 (V): 0.517 -0.155 ----- 0.534 -0.449 -0.515 RESID 68 (L): -1.409 0.015 ----- 0.301 0.673 -0.529 RESID 69 (F): -4.438 -0.421 ----- 0.040 -0.004 -0.345 RESID 70 (A): -2.751 0.799 ----- 0.896 0.702 0.059 RESID 71 (Q): 0.830 0.105 ----- 0.693 -0.720 -0.526 RESID 72 (P): ----- 0.208 ----- 1.001 -0.484 ----- RESID 73 (T): -2.683 -0.122 ----- -0.338 -0.741 0.077 RESID 74 (I): 0.811 -0.165 ----- 1.695 0.642 1.058 RESID 75 (K): -0.888 -0.458 ----- 0.306 0.984 0.862 RESID 76 (A): -2.437 0.083 ----- 0.043 0.985 0.135 RESID 77 (L): 2.660 0.059 ----- 0.087 0.754 0.972 RESID 78 (A): -1.840 -0.094 ----- -0.491 1.365 0.670 RESID 79 (Q): 0.329 0.107 ----- 0.346 -0.247 -0.667 RESID 80 (Y): -0.764 -0.079 ----- 0.411 -0.445 -0.280 RESID 81 (V): -0.897 0.014 ----- 0.634 0.572 -0.041 RESID 82 (A): -1.376 0.048 ----- 0.189 0.337 0.101 RESID 83 (T): -2.894 0.254 ----- -0.272 0.625 -0.308 RESID 84 (R): 0.658 0.114 ----- -1.890 0.768 0.202 RESID 85 (S): 2.143 -0.107 ----- 0.449 0.700 0.204 RESID 86 (H): ----- -0.118 ----- 2.253 0.647 ----- RESID 87 (H): 0.068 0.002 ----- 0.569 1.577 -0.719 DATA CS_STAT_INFO N RMS: 2.424 ppm Count: 78 Average Difference: 0.420 +/- 2.403 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 90 Average Difference: 0.043 +/- 0.347 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: 0.906 ppm Count: 85 Average Difference: -0.333 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 80 Average Difference: -0.247 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 78 Average Difference: -0.132 +/- 0.557 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.264 -0.104 RESID 3 (V): CA 63.130 63.130 62.500 0.630 RESID 3 (V): CB 32.605 32.605 32.169 0.436 RESID 4 (T): N 117.074 117.074 112.224 4.850 RESID 4 (T): HA 4.454 4.454 4.556 -0.102 RESID 4 (T): CA 61.454 61.454 61.506 -0.052 RESID 4 (T): CB 70.203 70.203 69.405 0.798 RESID 4 (T): H 8.269 8.269 8.110 0.159 RESID 5 (E): N 122.628 122.628 122.589 0.039 RESID 5 (E): HA 4.305 4.305 4.312 -0.007 RESID 5 (E): CA 56.689 56.689 56.871 -0.182 RESID 5 (E): CB 30.297 30.297 30.097 0.200 RESID 5 (E): H 8.465 8.465 8.636 -0.171 RESID 6 (A): N 124.915 124.915 122.634 2.281 RESID 6 (A): HA 4.301 4.301 4.289 0.012 RESID 6 (A): CA 52.392 52.392 51.821 0.571 RESID 6 (A): CB 19.520 19.520 19.775 -0.255 RESID 6 (A): H 8.333 8.333 7.775 0.558 RESID 7 (Q): N 120.476 120.476 119.663 0.813 RESID 7 (Q): HA 4.275 4.275 4.422 -0.147 RESID 7 (Q): CA 55.512 55.512 54.898 0.614 RESID 7 (Q): CB 29.495 29.495 29.716 -0.221 RESID 7 (Q): H 8.340 8.340 8.384 -0.044 RESID 8 (Y): N 124.499 124.499 120.353 4.146 RESID 8 (Y): HA 4.386 4.386 4.374 0.012 RESID 8 (Y): CA 60.233 60.233 59.292 0.941 RESID 8 (Y): CB 38.173 38.173 38.871 -0.698 RESID 8 (Y): H 8.506 8.506 8.279 0.227 RESID 9 (V): N 130.011 130.011 128.089 1.922 RESID 9 (V): HA 3.748 3.748 3.862 -0.114 RESID 9 (V): CA 61.317 61.317 60.985 0.332 RESID 9 (V): CB 34.738 34.738 34.260 0.478 RESID 9 (V): H 6.756 6.756 8.099 -1.343 RESID 10 (A): N 130.264 130.264 129.429 0.835 RESID 10 (A): HA 4.172 4.172 4.132 0.040 RESID 10 (A): CA 50.602 50.602 50.255 0.347 RESID 10 (A): CB 17.676 17.676 18.390 -0.714 RESID 10 (A): H 8.125 8.125 7.906 0.219 RESID 11 (P): HA 4.186 4.186 4.377 -0.191 RESID 11 (P): CA 63.808 63.808 63.172 0.636 RESID 11 (P): CB 32.674 32.674 32.495 0.179 RESID 12 (T): N 113.591 113.591 114.665 -1.074 RESID 12 (T): HA 4.469 4.469 4.358 0.111 RESID 12 (T): CA 61.950 61.950 61.670 0.280 RESID 12 (T): CB 71.622 71.622 69.398 2.224 RESID 12 (T): H 9.701 9.701 8.230 1.471 RESID 13 (N): N 116.088 116.088 118.136 -2.048 RESID 13 (N): HA 4.771 4.771 4.852 -0.081 RESID 13 (N): CA 51.947 51.947 51.673 0.274 RESID 13 (N): CB 39.736 39.736 40.391 -0.655 RESID 13 (N): H 7.423 7.423 7.696 -0.273 RESID 14 (A): HA 4.136 4.136 4.056 0.080 RESID 14 (A): CA 55.484 55.484 54.998 0.486 RESID 14 (A): CB 19.020 19.020 18.379 0.641 RESID 15 (V): N 120.332 120.332 119.515 0.817 RESID 15 (V): HA 4.191 4.191 3.815 0.376 RESID 15 (V): CA 65.158 65.158 66.060 -0.902 RESID 15 (V): CB 31.513 31.513 31.125 0.389 RESID 15 (V): H 7.938 7.938 8.178 -0.240 RESID 16 (E): N 118.751 118.751 119.085 -0.334 RESID 16 (E): HA 3.550 3.550 3.909 -0.359 RESID 16 (E): CA 59.495 59.495 59.888 -0.393 RESID 16 (E): CB 30.851 30.851 28.923 1.928 RESID 16 (E): H 8.470 8.470 8.557 -0.087 RESID 17 (S): N 112.637 112.637 115.636 -2.999 RESID 17 (S): HA 3.968 3.968 4.068 -0.100 RESID 17 (S): CA 62.523 62.523 61.727 0.795 RESID 17 (S): CB 62.669 62.669 62.983 -0.314 RESID 17 (S): H 8.386 8.386 8.350 0.036 RESID 18 (K): N 124.394 124.394 121.437 2.957 RESID 18 (K): HA 4.287 4.287 4.011 0.276 RESID 18 (K): CA 57.421 57.421 59.426 -2.005 RESID 18 (K): CB 30.018 30.018 32.449 -2.431 RESID 18 (K): H 8.104 8.104 7.904 0.200 RESID 19 (L): N 118.589 118.589 119.288 -0.699 RESID 19 (L): HA 4.027 4.027 4.125 -0.098 RESID 19 (L): CA 58.178 58.178 58.307 -0.129 RESID 19 (L): CB 42.135 42.135 41.560 0.575 RESID 19 (L): H 8.742 8.742 7.988 0.754 RESID 20 (A): N 121.037 121.037 121.130 -0.093 RESID 20 (A): HA 3.775 3.775 3.578 0.197 RESID 20 (A): CA 56.194 56.194 55.050 1.144 RESID 20 (A): CB 16.862 16.862 17.952 -1.090 RESID 20 (A): H 8.199 8.199 8.058 0.141 RESID 21 (E): N 118.948 118.948 117.947 1.001 RESID 21 (E): HA 4.129 4.129 4.083 0.046 RESID 21 (E): CA 59.788 59.788 59.369 0.419 RESID 21 (E): CB 29.887 29.887 29.686 0.201 RESID 21 (E): H 7.716 7.716 7.593 0.123 RESID 22 (I): N 120.355 120.355 119.844 0.511 RESID 22 (I): HA 3.780 3.780 3.898 -0.118 RESID 22 (I): CA 65.850 65.850 63.897 1.953 RESID 22 (I): CB 38.677 38.677 36.758 1.919 RESID 22 (I): H 8.409 8.409 7.539 0.870 RESID 23 (W): N 120.272 120.272 120.137 0.135 RESID 23 (W): HA 4.191 4.191 4.418 -0.227 RESID 23 (W): CA 61.819 61.819 60.898 0.921 RESID 23 (W): CB 29.177 29.177 28.394 0.783 RESID 23 (W): H 9.551 9.551 8.203 1.348 RESID 24 (E): N 119.281 119.281 120.009 -0.728 RESID 24 (E): HA 4.210 4.210 4.186 0.024 RESID 24 (E): CA 60.695 60.695 59.565 1.130 RESID 24 (E): CB 29.397 29.397 29.417 -0.020 RESID 24 (E): H 9.039 9.039 8.103 0.936 RESID 25 (R): N 119.408 119.408 118.770 0.638 RESID 25 (R): HA 4.205 4.205 4.182 0.023 RESID 25 (R): CA 59.015 59.015 58.542 0.473 RESID 25 (R): CB 30.246 30.246 30.211 0.035 RESID 25 (R): H 8.060 8.060 8.177 -0.117 RESID 26 (V): N 119.220 119.220 118.821 0.399 RESID 26 (V): HA 3.782 3.782 3.958 -0.176 RESID 26 (V): CA 65.845 65.845 64.837 1.008 RESID 26 (V): CB 32.717 32.717 31.995 0.721 RESID 26 (V): H 8.475 8.475 7.928 0.547 RESID 27 (L): N 116.095 116.095 116.614 -0.519 RESID 27 (L): HA 4.018 4.018 4.070 -0.052 RESID 27 (L): CA 55.757 55.757 55.867 -0.110 RESID 27 (L): CB 42.504 42.504 42.117 0.387 RESID 27 (L): H 9.005 9.005 8.438 0.567 RESID 28 (G): N 108.722 108.722 106.654 2.068 RESID 28 (G): CA 46.721 46.721 45.290 1.431 RESID 28 (G): H 8.056 8.056 7.795 0.261 RESID 29 (V): N 115.103 115.103 113.607 1.496 RESID 29 (V): HA 4.457 4.457 4.781 -0.324 RESID 29 (V): CA 59.845 59.845 59.075 0.770 RESID 29 (V): CB 35.477 35.477 34.626 0.852 RESID 29 (V): H 7.044 7.044 7.496 -0.452 RESID 30 (S): N 115.417 115.417 114.906 0.511 RESID 30 (S): HA 4.683 4.683 4.780 -0.097 RESID 30 (S): CA 56.970 56.970 57.633 -0.663 RESID 30 (S): CB 65.294 65.294 64.120 1.174 RESID 30 (S): H 8.151 8.151 8.347 -0.196 RESID 31 (G): N 112.008 112.008 116.118 -4.110 RESID 31 (G): CA 46.545 46.545 44.825 1.720 RESID 31 (G): H 8.573 8.573 9.173 -0.600 RESID 32 (I): N 121.204 121.204 121.222 -0.018 RESID 32 (I): HA 3.898 3.898 4.344 -0.446 RESID 32 (I): CA 63.126 63.126 59.510 3.616 RESID 32 (I): CB 38.993 38.993 37.512 1.481 RESID 32 (I): H 8.241 8.241 7.684 0.557 RESID 33 (G): N 115.038 115.038 113.979 1.059 RESID 33 (G): CA 44.330 44.330 43.398 0.932 RESID 33 (G): H 8.760 8.760 8.208 0.552 RESID 34 (I): N 110.067 110.067 119.012 -8.945 RESID 34 (I): HA 4.017 4.017 3.832 0.185 RESID 34 (I): CA 64.500 64.500 64.144 0.356 RESID 34 (I): CB 37.731 37.731 37.885 -0.154 RESID 34 (I): H 8.566 8.566 8.332 0.234 RESID 35 (L): N 117.052 117.052 112.050 5.002 RESID 35 (L): HA 4.692 4.692 4.600 0.092 RESID 35 (L): CA 53.247 53.247 53.447 -0.200 RESID 35 (L): CB 42.094 42.094 41.156 0.938 RESID 35 (L): H 8.191 8.191 7.707 0.484 RESID 36 (D): N 121.535 121.535 122.362 -0.827 RESID 36 (D): HA 4.387 4.387 4.603 -0.216 RESID 36 (D): CA 55.244 55.244 54.250 0.994 RESID 36 (D): CB 41.170 41.170 42.341 -1.171 RESID 36 (D): H 7.098 7.098 7.736 -0.638 RESID 37 (N): N 123.266 123.266 124.462 -1.196 RESID 37 (N): HA 4.954 4.954 5.130 -0.176 RESID 37 (N): CA 53.319 53.319 53.753 -0.434 RESID 37 (N): CB 39.610 39.610 38.974 0.636 RESID 37 (N): H 9.116 9.116 8.619 0.497 RESID 38 (F): N 126.469 126.469 126.590 -0.121 RESID 38 (F): HA 3.393 3.393 3.817 -0.424 RESID 38 (F): CA 61.965 61.965 62.376 -0.411 RESID 38 (F): CB 40.851 40.851 38.762 2.089 RESID 38 (F): H 9.344 9.344 8.644 0.700 RESID 39 (F): N 112.189 112.189 114.169 -1.980 RESID 39 (F): HA 3.933 3.933 4.366 -0.433 RESID 39 (F): CA 59.682 59.682 60.097 -0.415 RESID 39 (F): CB 38.040 38.040 38.345 -0.305 RESID 39 (F): H 8.052 8.052 8.014 0.038 RESID 40 (Q): N 119.928 119.928 120.487 -0.559 RESID 40 (Q): HA 4.392 4.392 4.192 0.200 RESID 40 (Q): CA 57.191 57.191 57.951 -0.760 RESID 40 (Q): CB 29.466 29.466 28.331 1.135 RESID 40 (Q): H 8.297 8.297 7.955 0.342 RESID 41 (I): N 110.997 110.997 118.521 -7.524 RESID 41 (I): HA 4.493 4.493 3.872 0.621 RESID 41 (I): CA 61.348 61.348 61.407 -0.060 RESID 41 (I): CB 37.882 37.882 36.070 1.812 RESID 41 (I): H 7.133 7.133 7.521 -0.388 RESID 42 (G): N 106.355 106.355 107.448 -1.093 RESID 42 (G): CA 44.679 44.679 45.190 -0.510 RESID 42 (G): H 7.433 7.433 7.690 -0.257 RESID 43 (G): N 107.808 107.808 108.424 -0.616 RESID 43 (G): CA 45.389 45.389 43.929 1.460 RESID 43 (G): H 7.826 7.826 7.294 0.532 RESID 44 (H): N 112.337 112.337 118.024 -5.687 RESID 44 (H): HA 4.979 4.979 4.975 0.004 RESID 44 (H): CA 54.773 54.773 54.551 0.222 RESID 44 (H): CB 31.867 31.867 31.393 0.474 RESID 44 (H): H 6.369 6.369 7.419 -1.050 RESID 45 (A): HA 4.264 4.264 4.200 0.064 RESID 45 (A): CA 57.581 57.581 55.614 1.967 RESID 45 (A): CB 18.718 18.718 18.340 0.378 RESID 46 (L): N 117.791 117.791 118.753 -0.962 RESID 46 (L): HA 4.420 4.420 4.064 0.356 RESID 46 (L): CA 58.559 58.559 58.403 0.156 RESID 46 (L): CB 41.652 41.652 42.026 -0.374 RESID 46 (L): H 8.807 8.807 8.449 0.358 RESID 47 (K): N 118.822 118.822 118.128 0.694 RESID 47 (K): HA 4.200 4.200 3.856 0.344 RESID 47 (K): CA 58.352 58.352 58.694 -0.342 RESID 47 (K): CB 32.994 32.994 31.394 1.600 RESID 47 (K): H 7.589 7.589 7.281 0.308 RESID 48 (A): N 122.769 122.769 122.285 0.484 RESID 48 (A): HA 3.575 3.575 3.401 0.174 RESID 48 (A): CA 55.102 55.102 54.791 0.311 RESID 48 (A): CB 18.239 18.239 17.879 0.360 RESID 48 (A): H 8.736 8.736 8.106 0.630 RESID 49 (M): N 116.936 116.936 117.418 -0.482 RESID 49 (M): HA 4.169 4.169 3.958 0.211 RESID 49 (M): CA 58.869 58.869 59.476 -0.607 RESID 49 (M): CB 32.511 32.511 32.570 -0.059 RESID 49 (M): H 8.000 8.000 8.218 -0.218 RESID 50 (A): N 123.686 123.686 120.413 3.273 RESID 50 (A): HA 4.401 4.401 4.155 0.246 RESID 50 (A): CA 55.265 55.265 55.119 0.146 RESID 50 (A): CB 18.320 18.320 18.150 0.170 RESID 50 (A): H 7.389 7.389 8.040 -0.651 RESID 51 (V): N 118.885 118.885 119.261 -0.376 RESID 51 (V): HA 3.437 3.437 3.682 -0.245 RESID 51 (V): CA 66.975 66.975 64.932 2.043 RESID 51 (V): CB 31.268 31.268 30.886 0.382 RESID 51 (V): H 7.981 7.981 7.301 0.680 RESID 52 (A): N 121.555 121.555 122.429 -0.874 RESID 52 (A): HA 3.990 3.990 3.878 0.112 RESID 52 (A): CA 56.056 56.056 55.105 0.951 RESID 52 (A): CB 18.099 18.099 18.013 0.086 RESID 52 (A): H 8.499 8.499 8.030 0.469 RESID 53 (A): N 121.958 121.958 121.252 0.706 RESID 53 (A): HA 4.346 4.346 4.061 0.285 RESID 53 (A): CA 55.454 55.454 55.278 0.176 RESID 53 (A): CB 18.079 18.079 18.004 0.075 RESID 53 (A): H 8.238 8.238 7.771 0.467 RESID 54 (Q): N 118.520 118.520 117.949 0.571 RESID 54 (Q): HA 4.157 4.157 4.146 0.011 RESID 54 (Q): CA 59.303 59.303 58.846 0.457 RESID 54 (Q): CB 28.684 28.684 28.213 0.471 RESID 54 (Q): H 7.914 7.914 7.934 -0.020 RESID 55 (V): N 121.643 121.643 120.856 0.787 RESID 55 (V): HA 3.673 3.673 4.020 -0.347 RESID 55 (V): CA 67.521 67.521 66.865 0.656 RESID 55 (V): CB 31.569 31.569 31.220 0.349 RESID 55 (V): H 8.915 8.915 8.738 0.177 RESID 56 (H): N 120.993 120.993 119.766 1.227 RESID 56 (H): HA 4.314 4.314 4.745 -0.431 RESID 56 (H): CA 60.994 60.994 59.118 1.876 RESID 56 (H): CB 30.226 30.226 29.913 0.313 RESID 56 (H): H 8.328 8.328 8.401 -0.073 RESID 57 (R): N 119.241 119.241 117.639 1.602 RESID 57 (R): HA 3.963 3.963 4.208 -0.245 RESID 57 (R): CA 59.269 59.269 58.590 0.679 RESID 57 (R): CB 30.220 30.220 29.984 0.236 RESID 57 (R): H 7.849 7.849 7.891 -0.042 RESID 58 (E): N 116.079 116.079 118.925 -2.846 RESID 58 (E): HA 3.944 3.944 4.199 -0.255 RESID 58 (E): CA 58.351 58.351 58.111 0.240 RESID 58 (E): CB 30.571 30.571 30.268 0.303 RESID 58 (E): H 7.874 7.874 8.160 -0.286 RESID 59 (Y): N 112.274 112.274 116.843 -4.569 RESID 59 (Y): HA 4.686 4.686 4.632 0.054 RESID 59 (Y): CA 58.616 58.616 57.950 0.666 RESID 59 (Y): CB 40.589 40.589 38.570 2.019 RESID 59 (Y): H 8.303 8.303 8.228 0.075 RESID 60 (Q): N 115.629 115.629 115.270 0.359 RESID 60 (Q): HA 3.481 3.481 4.291 -0.810 RESID 60 (Q): CA 57.418 57.418 56.724 0.694 RESID 60 (Q): CB 25.628 25.628 27.049 -1.421 RESID 60 (Q): H 8.382 8.382 7.875 0.507 RESID 61 (V): N 114.547 114.547 116.802 -2.255 RESID 61 (V): HA 4.347 4.347 4.314 0.033 RESID 61 (V): CA 60.118 60.118 60.028 0.090 RESID 61 (V): CB 35.547 35.547 35.560 -0.013 RESID 61 (V): H 6.532 6.532 8.008 -1.476 RESID 62 (E): N 125.938 125.938 128.170 -2.232 RESID 62 (E): HA 4.270 4.270 3.304 0.966 RESID 62 (E): CA 55.857 55.857 56.790 -0.933 RESID 62 (E): CB 30.334 30.334 29.423 0.911 RESID 62 (E): H 8.741 8.741 8.360 0.381 RESID 63 (L): N 127.837 127.837 129.083 -1.246 RESID 63 (L): HA 4.845 4.845 4.799 0.046 RESID 63 (L): CA 50.751 50.751 50.647 0.104 RESID 63 (L): CB 43.313 43.313 43.084 0.229 RESID 63 (L): H 8.939 8.939 8.100 0.839 RESID 64 (P): HA 4.446 4.446 4.511 -0.065 RESID 64 (P): CA 62.060 62.060 61.965 0.095 RESID 64 (P): CB 32.346 32.346 32.716 -0.370 RESID 65 (L): N 126.325 126.325 123.980 2.345 RESID 65 (L): HA 3.772 3.772 4.053 -0.281 RESID 65 (L): CA 58.426 58.426 57.807 0.619 RESID 65 (L): CB 40.688 40.688 41.386 -0.698 RESID 65 (L): H 8.746 8.746 8.576 0.170 RESID 66 (K): N 114.157 114.157 118.371 -4.214 RESID 66 (K): HA 3.999 3.999 4.508 -0.509 RESID 66 (K): CA 59.383 59.383 59.100 0.283 RESID 66 (K): CB 32.166 32.166 31.809 0.357 RESID 66 (K): H 8.551 8.551 8.646 -0.095 RESID 67 (V): N 119.827 119.827 119.764 0.063 RESID 67 (V): HA 3.611 3.611 3.679 -0.068 RESID 67 (V): CA 65.655 65.655 65.120 0.535 RESID 67 (V): CB 31.425 31.425 31.925 -0.500 RESID 67 (V): H 7.190 7.190 7.561 -0.371 RESID 68 (L): N 120.867 120.867 122.375 -1.508 RESID 68 (L): HA 3.922 3.922 3.879 0.043 RESID 68 (L): CA 58.322 58.322 57.690 0.632 RESID 68 (L): CB 41.911 41.911 41.260 0.651 RESID 68 (L): H 6.936 6.936 7.292 -0.356 RESID 69 (F): N 112.682 112.682 117.069 -4.387 RESID 69 (F): HA 4.265 4.265 4.740 -0.475 RESID 69 (F): CA 60.265 60.265 60.256 0.009 RESID 69 (F): CB 38.725 38.725 38.584 0.141 RESID 69 (F): H 8.201 8.201 8.575 -0.374 RESID 70 (A): N 118.803 118.803 121.035 -2.232 RESID 70 (A): HA 4.302 4.302 3.461 0.841 RESID 70 (A): CA 54.025 54.025 52.968 1.057 RESID 70 (A): CB 19.656 19.656 19.100 0.556 RESID 70 (A): H 7.448 7.448 7.018 0.430 RESID 71 (Q): N 116.280 116.280 115.664 0.616 RESID 71 (Q): HA 4.848 4.848 4.708 0.140 RESID 71 (Q): CA 53.120 53.120 52.386 0.734 RESID 71 (Q): CB 29.026 29.026 29.790 -0.764 RESID 71 (Q): H 7.561 7.561 7.884 -0.323 RESID 72 (P): HA 4.989 4.989 4.668 0.321 RESID 72 (P): CA 64.307 64.307 62.981 1.326 RESID 72 (P): CB 30.240 30.240 30.221 0.019 RESID 73 (T): N 109.972 109.972 111.493 -1.521 RESID 73 (T): HA 5.198 5.198 5.268 -0.070 RESID 73 (T): CA 59.292 59.292 59.502 -0.209 RESID 73 (T): CB 72.314 72.314 72.918 -0.604 RESID 73 (T): H 8.303 8.303 8.057 0.246 RESID 74 (I): N 125.105 125.105 123.187 1.918 RESID 74 (I): HA 3.061 3.061 3.382 -0.321 RESID 74 (I): CA 66.019 66.019 64.125 1.894 RESID 74 (I): CB 37.443 37.443 36.815 0.628 RESID 74 (I): H 9.908 9.908 8.982 0.926 RESID 75 (K): N 119.445 119.445 121.198 -1.753 RESID 75 (K): HA 3.797 3.797 4.042 -0.245 RESID 75 (K): CA 60.205 60.205 60.049 0.156 RESID 75 (K): CB 33.098 33.098 32.083 1.015 RESID 75 (K): H 9.024 9.024 7.898 1.126 RESID 76 (A): N 119.581 119.581 121.471 -1.890 RESID 76 (A): HA 4.216 4.216 4.115 0.101 RESID 76 (A): CA 54.809 54.809 54.831 -0.022 RESID 76 (A): CB 19.422 19.422 18.162 1.260 RESID 76 (A): H 7.621 7.621 8.289 -0.668 RESID 77 (L): N 121.833 121.833 118.940 2.893 RESID 77 (L): HA 4.097 4.097 3.953 0.144 RESID 77 (L): CA 57.612 57.612 57.481 0.131 RESID 77 (L): CB 42.192 42.192 41.447 0.745 RESID 77 (L): H 8.915 8.915 7.980 0.935 RESID 78 (A): N 120.481 120.481 122.293 -1.812 RESID 78 (A): HA 3.751 3.751 3.834 -0.083 RESID 78 (A): CA 55.117 55.117 55.359 -0.242 RESID 78 (A): CB 19.603 19.603 18.091 1.512 RESID 78 (A): H 9.393 9.393 8.639 0.754 RESID 79 (Q): N 117.799 117.799 118.152 -0.353 RESID 79 (Q): HA 4.069 4.069 3.977 0.092 RESID 79 (Q): CA 58.790 58.790 58.822 -0.032 RESID 79 (Q): CB 28.256 28.256 28.869 -0.613 RESID 79 (Q): H 7.179 7.179 8.237 -1.058 RESID 80 (Y): N 121.754 121.754 121.409 0.345 RESID 80 (Y): HA 3.982 3.982 4.088 -0.106 RESID 80 (Y): CA 61.965 61.965 61.587 0.378 RESID 80 (Y): CB 38.227 38.227 38.495 -0.268 RESID 80 (Y): H 7.716 7.716 7.973 -0.257 RESID 81 (V): N 117.864 117.864 119.191 -1.327 RESID 81 (V): HA 3.264 3.264 3.591 -0.327 RESID 81 (V): CA 66.719 66.719 65.739 0.980 RESID 81 (V): CB 32.032 32.032 31.296 0.736 RESID 81 (V): H 8.536 8.536 8.450 0.086 RESID 82 (A): N 121.044 121.044 122.934 -1.890 RESID 82 (A): HA 3.931 3.931 3.988 -0.057 RESID 82 (A): CA 55.130 55.130 55.523 -0.393 RESID 82 (A): CB 18.588 18.588 18.162 0.426 RESID 82 (A): H 8.420 8.420 8.354 0.066 RESID 83 (T): N 109.020 109.020 111.818 -2.798 RESID 83 (T): HA 4.081 4.081 3.741 0.340 RESID 83 (T): CA 64.388 64.388 65.018 -0.630 RESID 83 (T): CB 69.529 69.529 68.655 0.874 RESID 83 (T): H 7.558 7.558 7.848 -0.290 RESID 84 (R): N 119.856 119.856 117.475 2.381 RESID 84 (R): HA 4.199 4.199 4.249 -0.050 RESID 84 (R): CA 56.279 56.279 57.750 -1.471 RESID 84 (R): CB 30.866 30.866 30.745 0.121 RESID 84 (R): H 7.368 7.368 7.198 0.170 RESID 85 (S): N 114.607 114.607 114.015 0.592 RESID 85 (S): HA 4.301 4.301 4.398 -0.097 RESID 85 (S): CA 58.927 58.927 60.788 -1.861 RESID 85 (S): CB 63.778 63.778 64.022 -0.244 RESID 85 (S): H 7.783 7.783 7.810 -0.027 RESID 86 (H): HA 4.608 4.608 4.464 0.144 RESID 86 (H): CA 56.102 56.102 55.458 0.644 RESID 86 (H): CB 30.233 30.233 30.641 -0.408 RESID 87 (H): N 125.453 125.453 120.411 5.042 RESID 87 (H): HA 4.421 4.421 4.831 -0.410 RESID 87 (H): CA 57.381 57.381 54.646 2.735 RESID 87 (H): CB 30.430 30.430 31.949 -1.519 RESID 87 (H): H 8.102 8.102 7.832 0.270 N HA C CA CB H RESID 4 (T): 4.850 -0.102 ----- -0.052 0.798 0.159 RESID 5 (E): 0.039 -0.007 ----- -0.182 0.200 -0.171 RESID 6 (A): 2.281 0.012 ----- 0.571 -0.255 0.558 RESID 7 (Q): 0.813 -0.147 ----- 0.614 -0.221 -0.044 RESID 8 (Y): 4.146 0.012 ----- 0.941 -0.698 0.227 RESID 9 (V): 1.922 -0.114 ----- 0.332 0.478 -1.343 RESID 10 (A): 0.835 0.040 ----- 0.347 -0.714 0.219 RESID 11 (P): ----- -0.191 ----- 0.636 0.179 ----- RESID 12 (T): -1.074 0.111 ----- 0.280 2.224 1.471 RESID 13 (N): -2.048 -0.081 ----- 0.274 -0.655 -0.273 RESID 14 (A): ----- 0.080 ----- 0.486 0.641 ----- RESID 15 (V): 0.817 0.376 ----- -0.902 0.389 -0.240 RESID 16 (E): -0.334 -0.359 ----- -0.393 1.928 -0.087 RESID 17 (S): -2.999 -0.100 ----- 0.795 -0.314 0.036 RESID 18 (K): 2.957 0.276 ----- -2.005 -2.431 0.200 RESID 19 (L): -0.699 -0.098 ----- -0.129 0.575 0.754 RESID 20 (A): -0.093 0.197 ----- 1.144 -1.090 0.141 RESID 21 (E): 1.001 0.046 ----- 0.419 0.201 0.123 RESID 22 (I): 0.511 -0.118 ----- 1.953 1.919 0.870 RESID 23 (W): 0.135 -0.227 ----- 0.921 0.783 1.348 RESID 24 (E): -0.728 0.024 ----- 1.130 -0.020 0.936 RESID 25 (R): 0.638 0.023 ----- 0.473 0.035 -0.117 RESID 26 (V): 0.399 -0.176 ----- 1.008 0.721 0.547 RESID 27 (L): -0.519 -0.052 ----- -0.110 0.387 0.567 RESID 28 (G): 2.068 ----- ----- 1.431 ----- 0.261 RESID 29 (V): 1.496 -0.324 ----- 0.770 0.852 -0.452 RESID 30 (S): 0.511 -0.097 ----- -0.663 1.174 -0.196 RESID 31 (G): -4.110 ----- ----- 1.720 ----- -0.600 RESID 32 (I): -0.018 -0.446 ----- 3.616 1.481 0.557 RESID 33 (G): 1.059 ----- ----- 0.932 ----- 0.552 RESID 34 (I): -8.945 0.185 ----- 0.356 -0.154 0.234 RESID 35 (L): 5.002 0.092 ----- -0.200 0.938 0.484 RESID 36 (D): -0.827 -0.216 ----- 0.994 -1.171 -0.638 RESID 37 (N): -1.196 -0.176 ----- -0.434 0.636 0.497 RESID 38 (F): -0.121 -0.424 ----- -0.411 2.089 0.700 RESID 39 (F): -1.980 -0.433 ----- -0.415 -0.305 0.038 RESID 40 (Q): -0.559 0.200 ----- -0.760 1.135 0.342 RESID 41 (I): -7.524 0.621 ----- -0.060 1.812 -0.388 RESID 42 (G): -1.093 ----- ----- -0.510 ----- -0.257 RESID 43 (G): -0.616 ----- ----- 1.460 ----- 0.532 RESID 44 (H): -5.687 0.004 ----- 0.222 0.474 -1.050 RESID 45 (A): ----- 0.064 ----- 1.967 0.378 ----- RESID 46 (L): -0.962 0.356 ----- 0.156 -0.374 0.358 RESID 47 (K): 0.694 0.344 ----- -0.342 1.600 0.308 RESID 48 (A): 0.484 0.174 ----- 0.311 0.360 0.630 RESID 49 (M): -0.482 0.211 ----- -0.607 -0.059 -0.218 RESID 50 (A): 3.273 0.246 ----- 0.146 0.170 -0.651 RESID 51 (V): -0.376 -0.245 ----- 2.043 0.382 0.680 RESID 52 (A): -0.874 0.112 ----- 0.951 0.086 0.469 RESID 53 (A): 0.706 0.285 ----- 0.176 0.075 0.467 RESID 54 (Q): 0.571 0.011 ----- 0.457 0.471 -0.020 RESID 55 (V): 0.787 -0.347 ----- 0.656 0.349 0.177 RESID 56 (H): 1.227 -0.431 ----- 1.876 0.313 -0.073 RESID 57 (R): 1.602 -0.245 ----- 0.679 0.236 -0.042 RESID 58 (E): -2.846 -0.255 ----- 0.240 0.303 -0.286 RESID 59 (Y): -4.569 0.054 ----- 0.666 2.019 0.075 RESID 60 (Q): 0.359 -0.810 ----- 0.694 -1.421 0.507 RESID 61 (V): -2.255 0.033 ----- 0.090 -0.013 -1.476 RESID 62 (E): -2.232 0.966 ----- -0.933 0.911 0.381 RESID 63 (L): -1.246 0.046 ----- 0.104 0.229 0.839 RESID 64 (P): ----- -0.065 ----- 0.095 -0.370 ----- RESID 65 (L): 2.345 -0.281 ----- 0.619 -0.698 0.170 RESID 66 (K): -4.214 -0.509 ----- 0.283 0.357 -0.095 RESID 67 (V): 0.063 -0.068 ----- 0.535 -0.500 -0.371 RESID 68 (L): -1.508 0.043 ----- 0.632 0.651 -0.356 RESID 69 (F): -4.387 -0.475 ----- 0.009 0.141 -0.374 RESID 70 (A): -2.232 0.841 ----- 1.057 0.556 0.430 RESID 71 (Q): 0.616 0.140 ----- 0.734 -0.764 -0.323 RESID 72 (P): ----- 0.321 ----- 1.326 0.019 ----- RESID 73 (T): -1.521 -0.070 ----- -0.209 -0.604 0.246 RESID 74 (I): 1.918 -0.321 ----- 1.894 0.628 0.926 RESID 75 (K): -1.753 -0.245 ----- 0.156 1.015 1.126 RESID 76 (A): -1.890 0.101 ----- -0.022 1.260 -0.668 RESID 77 (L): 2.893 0.144 ----- 0.131 0.745 0.935 RESID 78 (A): -1.812 -0.083 ----- -0.242 1.512 0.754 RESID 79 (Q): -0.353 0.092 ----- -0.032 -0.613 -1.058 RESID 80 (Y): 0.345 -0.106 ----- 0.378 -0.268 -0.257 RESID 81 (V): -1.327 -0.327 ----- 0.980 0.736 0.086 RESID 82 (A): -1.890 -0.057 ----- -0.393 0.426 0.066 RESID 83 (T): -2.798 0.340 ----- -0.630 0.874 -0.290 RESID 84 (R): 2.381 -0.050 ----- -1.471 0.121 0.170 RESID 85 (S): 0.592 -0.097 ----- -1.861 -0.244 -0.027 RESID 86 (H): ----- 0.144 ----- 0.644 -0.408 ----- RESID 87 (H): 5.042 -0.410 ----- 2.735 -1.519 0.270 DATA CS_STAT_INFO N RMS: 2.490 ppm Count: 78 Average Difference: 0.325 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 90 Average Difference: 0.048 +/- 0.353 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: 0.980 ppm Count: 85 Average Difference: -0.399 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 0.897 ppm Count: 80 Average Difference: -0.294 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 78 Average Difference: -0.128 +/- 0.559 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.460 -0.300 RESID 3 (V): CA 63.130 63.130 61.929 1.201 RESID 3 (V): CB 32.605 32.605 33.021 -0.416 RESID 4 (T): N 117.074 117.074 116.314 0.760 RESID 4 (T): HA 4.454 4.454 4.624 -0.170 RESID 4 (T): CA 61.454 61.454 61.928 -0.474 RESID 4 (T): CB 70.203 70.203 70.724 -0.521 RESID 4 (T): H 8.269 8.269 8.402 -0.133 RESID 5 (E): N 122.628 122.628 120.526 2.102 RESID 5 (E): HA 4.305 4.305 4.549 -0.244 RESID 5 (E): CA 56.689 56.689 55.938 0.751 RESID 5 (E): CB 30.297 30.297 30.293 0.004 RESID 5 (E): H 8.465 8.465 8.605 -0.140 RESID 6 (A): N 124.915 124.915 123.904 1.011 RESID 6 (A): HA 4.301 4.301 4.162 0.139 RESID 6 (A): CA 52.392 52.392 52.509 -0.117 RESID 6 (A): CB 19.520 19.520 19.508 0.012 RESID 6 (A): H 8.333 8.333 7.514 0.819 RESID 7 (Q): N 120.476 120.476 121.950 -1.474 RESID 7 (Q): HA 4.275 4.275 4.263 0.012 RESID 7 (Q): CA 55.512 55.512 55.206 0.306 RESID 7 (Q): CB 29.495 29.495 29.593 -0.097 RESID 7 (Q): H 8.340 8.340 8.359 -0.019 RESID 8 (Y): N 124.499 124.499 121.609 2.890 RESID 8 (Y): HA 4.386 4.386 4.480 -0.094 RESID 8 (Y): CA 60.233 60.233 58.797 1.436 RESID 8 (Y): CB 38.173 38.173 38.648 -0.474 RESID 8 (Y): H 8.506 8.506 8.531 -0.025 RESID 9 (V): N 130.011 130.011 128.458 1.553 RESID 9 (V): HA 3.748 3.748 3.826 -0.078 RESID 9 (V): CA 61.317 61.317 60.507 0.810 RESID 9 (V): CB 34.738 34.738 35.337 -0.599 RESID 9 (V): H 6.756 6.756 7.812 -1.056 RESID 10 (A): N 130.264 130.264 128.365 1.899 RESID 10 (A): HA 4.172 4.172 4.537 -0.365 RESID 10 (A): CA 50.602 50.602 50.691 -0.089 RESID 10 (A): CB 17.676 17.676 18.407 -0.731 RESID 10 (A): H 8.125 8.125 7.993 0.132 RESID 11 (P): HA 4.186 4.186 4.324 -0.138 RESID 11 (P): CA 63.808 63.808 62.695 1.113 RESID 11 (P): CB 32.674 32.674 32.093 0.581 RESID 12 (T): N 113.591 113.591 110.772 2.819 RESID 12 (T): HA 4.469 4.469 4.292 0.177 RESID 12 (T): CA 61.950 61.950 62.022 -0.072 RESID 12 (T): CB 71.622 71.622 69.891 1.731 RESID 12 (T): H 9.701 9.701 8.252 1.449 RESID 13 (N): N 116.088 116.088 119.804 -3.716 RESID 13 (N): HA 4.771 4.771 4.841 -0.070 RESID 13 (N): CA 51.947 51.947 52.173 -0.226 RESID 13 (N): CB 39.736 39.736 40.709 -0.973 RESID 13 (N): H 7.423 7.423 7.727 -0.304 RESID 14 (A): HA 4.136 4.136 4.084 0.052 RESID 14 (A): CA 55.484 55.484 54.834 0.650 RESID 14 (A): CB 19.020 19.020 18.737 0.283 RESID 15 (V): N 120.332 120.332 117.350 2.982 RESID 15 (V): HA 4.191 4.191 3.716 0.475 RESID 15 (V): CA 65.158 65.158 66.560 -1.402 RESID 15 (V): CB 31.513 31.513 31.165 0.348 RESID 15 (V): H 7.938 7.938 8.520 -0.582 RESID 16 (E): N 118.751 118.751 118.503 0.248 RESID 16 (E): HA 3.550 3.550 3.912 -0.362 RESID 16 (E): CA 59.495 59.495 59.557 -0.062 RESID 16 (E): CB 30.851 30.851 29.066 1.785 RESID 16 (E): H 8.470 8.470 8.581 -0.111 RESID 17 (S): N 112.637 112.637 115.898 -3.261 RESID 17 (S): HA 3.968 3.968 4.120 -0.152 RESID 17 (S): CA 62.523 62.523 61.578 0.945 RESID 17 (S): CB 62.669 62.669 62.977 -0.308 RESID 17 (S): H 8.386 8.386 7.969 0.417 RESID 18 (K): N 124.394 124.394 121.929 2.465 RESID 18 (K): HA 4.287 4.287 4.326 -0.039 RESID 18 (K): CA 57.421 57.421 58.787 -1.366 RESID 18 (K): CB 30.018 30.018 32.228 -2.210 RESID 18 (K): H 8.104 8.104 7.719 0.385 RESID 19 (L): N 118.589 118.589 119.359 -0.770 RESID 19 (L): HA 4.027 4.027 4.069 -0.042 RESID 19 (L): CA 58.178 58.178 58.262 -0.084 RESID 19 (L): CB 42.135 42.135 41.462 0.673 RESID 19 (L): H 8.742 8.742 7.765 0.977 RESID 20 (A): N 121.037 121.037 119.783 1.254 RESID 20 (A): HA 3.775 3.775 3.703 0.072 RESID 20 (A): CA 56.194 56.194 55.032 1.162 RESID 20 (A): CB 16.862 16.862 18.085 -1.223 RESID 20 (A): H 8.199 8.199 7.749 0.450 RESID 21 (E): N 118.948 118.948 119.090 -0.142 RESID 21 (E): HA 4.129 4.129 4.095 0.034 RESID 21 (E): CA 59.788 59.788 59.234 0.554 RESID 21 (E): CB 29.887 29.887 29.624 0.263 RESID 21 (E): H 7.716 7.716 7.537 0.179 RESID 22 (I): N 120.355 120.355 119.215 1.140 RESID 22 (I): HA 3.780 3.780 3.953 -0.173 RESID 22 (I): CA 65.850 65.850 63.351 2.499 RESID 22 (I): CB 38.677 38.677 36.827 1.850 RESID 22 (I): H 8.409 8.409 7.479 0.930 RESID 23 (W): N 120.272 120.272 120.084 0.188 RESID 23 (W): HA 4.191 4.191 4.366 -0.175 RESID 23 (W): CA 61.819 61.819 60.787 1.032 RESID 23 (W): CB 29.177 29.177 28.480 0.697 RESID 23 (W): H 9.551 9.551 7.890 1.661 RESID 24 (E): N 119.281 119.281 119.976 -0.695 RESID 24 (E): HA 4.210 4.210 4.010 0.200 RESID 24 (E): CA 60.695 60.695 59.880 0.815 RESID 24 (E): CB 29.397 29.397 29.312 0.085 RESID 24 (E): H 9.039 9.039 7.970 1.069 RESID 25 (R): N 119.408 119.408 117.234 2.174 RESID 25 (R): HA 4.205 4.205 4.118 0.087 RESID 25 (R): CA 59.015 59.015 58.710 0.305 RESID 25 (R): CB 30.246 30.246 30.265 -0.019 RESID 25 (R): H 8.060 8.060 7.875 0.185 RESID 26 (V): N 119.220 119.220 117.574 1.646 RESID 26 (V): HA 3.782 3.782 3.963 -0.181 RESID 26 (V): CA 65.845 65.845 64.730 1.115 RESID 26 (V): CB 32.717 32.717 32.712 0.005 RESID 26 (V): H 8.475 8.475 7.412 1.063 RESID 27 (L): N 116.095 116.095 117.643 -1.548 RESID 27 (L): HA 4.018 4.018 3.938 0.080 RESID 27 (L): CA 55.757 55.757 56.301 -0.544 RESID 27 (L): CB 42.504 42.504 42.016 0.488 RESID 27 (L): H 9.005 9.005 8.412 0.593 RESID 28 (G): N 108.722 108.722 107.754 0.968 RESID 28 (G): CA 46.721 46.721 45.833 0.888 RESID 28 (G): H 8.056 8.056 8.151 -0.095 RESID 29 (V): N 115.103 115.103 114.867 0.236 RESID 29 (V): HA 4.457 4.457 4.766 -0.309 RESID 29 (V): CA 59.845 59.845 59.111 0.734 RESID 29 (V): CB 35.477 35.477 34.764 0.713 RESID 29 (V): H 7.044 7.044 7.527 -0.483 RESID 30 (S): N 115.417 115.417 114.311 1.106 RESID 30 (S): HA 4.683 4.683 4.804 -0.121 RESID 30 (S): CA 56.970 56.970 58.259 -1.289 RESID 30 (S): CB 65.294 65.294 64.164 1.130 RESID 30 (S): H 8.151 8.151 8.273 -0.122 RESID 31 (G): N 112.008 112.008 115.846 -3.838 RESID 31 (G): CA 46.545 46.545 44.801 1.744 RESID 31 (G): H 8.573 8.573 9.406 -0.833 RESID 32 (I): N 121.204 121.204 122.587 -1.383 RESID 32 (I): HA 3.898 3.898 4.092 -0.194 RESID 32 (I): CA 63.126 63.126 60.854 2.272 RESID 32 (I): CB 38.993 38.993 37.195 1.798 RESID 32 (I): H 8.241 8.241 8.001 0.240 RESID 33 (G): N 115.038 115.038 114.243 0.795 RESID 33 (G): CA 44.330 44.330 44.024 0.306 RESID 33 (G): H 8.760 8.760 8.153 0.607 RESID 34 (I): N 110.067 110.067 116.046 -5.979 RESID 34 (I): HA 4.017 4.017 4.115 -0.098 RESID 34 (I): CA 64.500 64.500 63.915 0.585 RESID 34 (I): CB 37.731 37.731 38.813 -1.082 RESID 34 (I): H 8.566 8.566 8.229 0.337 RESID 35 (L): N 117.052 117.052 115.595 1.457 RESID 35 (L): HA 4.692 4.692 4.544 0.148 RESID 35 (L): CA 53.247 53.247 54.246 -0.999 RESID 35 (L): CB 42.094 42.094 41.390 0.704 RESID 35 (L): H 8.191 8.191 7.948 0.243 RESID 36 (D): N 121.535 121.535 119.303 2.232 RESID 36 (D): HA 4.387 4.387 4.479 -0.092 RESID 36 (D): CA 55.244 55.244 54.057 1.187 RESID 36 (D): CB 41.170 41.170 41.308 -0.138 RESID 36 (D): H 7.098 7.098 7.925 -0.827 RESID 37 (N): N 123.266 123.266 122.973 0.293 RESID 37 (N): HA 4.954 4.954 5.039 -0.085 RESID 37 (N): CA 53.319 53.319 52.455 0.864 RESID 37 (N): CB 39.610 39.610 38.259 1.351 RESID 37 (N): H 9.116 9.116 8.507 0.609 RESID 38 (F): N 126.469 126.469 127.190 -0.721 RESID 38 (F): HA 3.393 3.393 3.822 -0.429 RESID 38 (F): CA 61.965 61.965 62.521 -0.556 RESID 38 (F): CB 40.851 40.851 38.873 1.978 RESID 38 (F): H 9.344 9.344 8.495 0.849 RESID 39 (F): N 112.189 112.189 114.358 -2.169 RESID 39 (F): HA 3.933 3.933 4.678 -0.745 RESID 39 (F): CA 59.682 59.682 60.401 -0.719 RESID 39 (F): CB 38.040 38.040 38.452 -0.412 RESID 39 (F): H 8.052 8.052 8.260 -0.208 RESID 40 (Q): N 119.928 119.928 120.559 -0.631 RESID 40 (Q): HA 4.392 4.392 4.192 0.200 RESID 40 (Q): CA 57.191 57.191 58.102 -0.911 RESID 40 (Q): CB 29.466 29.466 28.078 1.388 RESID 40 (Q): H 8.297 8.297 8.076 0.221 RESID 41 (I): N 110.997 110.997 117.306 -6.309 RESID 41 (I): HA 4.493 4.493 3.907 0.586 RESID 41 (I): CA 61.348 61.348 62.052 -0.704 RESID 41 (I): CB 37.882 37.882 38.050 -0.168 RESID 41 (I): H 7.133 7.133 7.651 -0.518 RESID 42 (G): N 106.355 106.355 106.461 -0.106 RESID 42 (G): CA 44.679 44.679 44.668 0.011 RESID 42 (G): H 7.433 7.433 7.504 -0.071 RESID 43 (G): N 107.808 107.808 108.343 -0.535 RESID 43 (G): CA 45.389 45.389 44.240 1.149 RESID 43 (G): H 7.826 7.826 7.478 0.348 RESID 44 (H): N 112.337 112.337 118.224 -5.887 RESID 44 (H): HA 4.979 4.979 5.078 -0.099 RESID 44 (H): CA 54.773 54.773 54.691 0.082 RESID 44 (H): CB 31.867 31.867 31.105 0.762 RESID 44 (H): H 6.369 6.369 7.844 -1.475 RESID 45 (A): HA 4.264 4.264 4.149 0.115 RESID 45 (A): CA 57.581 57.581 55.578 2.003 RESID 45 (A): CB 18.718 18.718 18.315 0.403 RESID 46 (L): N 117.791 117.791 118.362 -0.571 RESID 46 (L): HA 4.420 4.420 4.067 0.353 RESID 46 (L): CA 58.559 58.559 58.370 0.189 RESID 46 (L): CB 41.652 41.652 41.986 -0.334 RESID 46 (L): H 8.807 8.807 8.382 0.425 RESID 47 (K): N 118.822 118.822 118.413 0.409 RESID 47 (K): HA 4.200 4.200 3.823 0.377 RESID 47 (K): CA 58.352 58.352 58.496 -0.144 RESID 47 (K): CB 32.994 32.994 31.297 1.697 RESID 47 (K): H 7.589 7.589 7.112 0.477 RESID 48 (A): N 122.769 122.769 122.549 0.220 RESID 48 (A): HA 3.575 3.575 3.659 -0.084 RESID 48 (A): CA 55.102 55.102 55.056 0.046 RESID 48 (A): CB 18.239 18.239 18.009 0.231 RESID 48 (A): H 8.736 8.736 8.421 0.315 RESID 49 (M): N 116.936 116.936 116.937 -0.001 RESID 49 (M): HA 4.169 4.169 4.131 0.038 RESID 49 (M): CA 58.869 58.869 57.908 0.961 RESID 49 (M): CB 32.511 32.511 31.903 0.608 RESID 49 (M): H 8.000 8.000 7.896 0.104 RESID 50 (A): N 123.686 123.686 121.684 2.002 RESID 50 (A): HA 4.401 4.401 4.112 0.289 RESID 50 (A): CA 55.265 55.265 55.098 0.167 RESID 50 (A): CB 18.320 18.320 18.055 0.265 RESID 50 (A): H 7.389 7.389 8.079 -0.690 RESID 51 (V): N 118.885 118.885 119.332 -0.447 RESID 51 (V): HA 3.437 3.437 3.681 -0.244 RESID 51 (V): CA 66.975 66.975 66.311 0.663 RESID 51 (V): CB 31.268 31.268 31.340 -0.072 RESID 51 (V): H 7.981 7.981 7.538 0.443 RESID 52 (A): N 121.555 121.555 122.479 -0.924 RESID 52 (A): HA 3.990 3.990 3.884 0.106 RESID 52 (A): CA 56.056 56.056 55.217 0.839 RESID 52 (A): CB 18.099 18.099 18.006 0.093 RESID 52 (A): H 8.499 8.499 7.763 0.736 RESID 53 (A): N 121.958 121.958 120.451 1.507 RESID 53 (A): HA 4.346 4.346 4.012 0.334 RESID 53 (A): CA 55.454 55.454 55.164 0.290 RESID 53 (A): CB 18.079 18.079 18.135 -0.056 RESID 53 (A): H 8.238 8.238 8.164 0.074 RESID 54 (Q): N 118.520 118.520 118.167 0.353 RESID 54 (Q): HA 4.157 4.157 4.145 0.012 RESID 54 (Q): CA 59.303 59.303 58.485 0.818 RESID 54 (Q): CB 28.684 28.684 28.817 -0.133 RESID 54 (Q): H 7.914 7.914 7.825 0.089 RESID 55 (V): N 121.643 121.643 121.493 0.150 RESID 55 (V): HA 3.673 3.673 3.952 -0.279 RESID 55 (V): CA 67.521 67.521 67.078 0.443 RESID 55 (V): CB 31.569 31.569 31.535 0.034 RESID 55 (V): H 8.915 8.915 8.456 0.459 RESID 56 (H): N 120.993 120.993 119.842 1.151 RESID 56 (H): HA 4.314 4.314 4.737 -0.423 RESID 56 (H): CA 60.994 60.994 59.202 1.792 RESID 56 (H): CB 30.226 30.226 30.021 0.205 RESID 56 (H): H 8.328 8.328 8.588 -0.260 RESID 57 (R): N 119.241 119.241 117.941 1.300 RESID 57 (R): HA 3.963 3.963 4.291 -0.328 RESID 57 (R): CA 59.269 59.269 58.605 0.664 RESID 57 (R): CB 30.220 30.220 29.937 0.283 RESID 57 (R): H 7.849 7.849 7.900 -0.051 RESID 58 (E): N 116.079 116.079 118.851 -2.772 RESID 58 (E): HA 3.944 3.944 4.213 -0.269 RESID 58 (E): CA 58.351 58.351 58.450 -0.099 RESID 58 (E): CB 30.571 30.571 30.623 -0.052 RESID 58 (E): H 7.874 7.874 8.118 -0.244 RESID 59 (Y): N 112.274 112.274 116.174 -3.900 RESID 59 (Y): HA 4.686 4.686 4.510 0.176 RESID 59 (Y): CA 58.616 58.616 58.288 0.328 RESID 59 (Y): CB 40.589 40.589 38.326 2.263 RESID 59 (Y): H 8.303 8.303 8.329 -0.026 RESID 60 (Q): N 115.629 115.629 114.998 0.631 RESID 60 (Q): HA 3.481 3.481 4.264 -0.783 RESID 60 (Q): CA 57.418 57.418 56.593 0.825 RESID 60 (Q): CB 25.628 25.628 27.179 -1.551 RESID 60 (Q): H 8.382 8.382 7.810 0.572 RESID 61 (V): N 114.547 114.547 117.996 -3.449 RESID 61 (V): HA 4.347 4.347 4.065 0.282 RESID 61 (V): CA 60.118 60.118 60.075 0.043 RESID 61 (V): CB 35.547 35.547 33.878 1.669 RESID 61 (V): H 6.532 6.532 7.877 -1.345 RESID 62 (E): N 125.938 125.938 128.767 -2.829 RESID 62 (E): HA 4.270 4.270 3.715 0.555 RESID 62 (E): CA 55.857 55.857 56.291 -0.434 RESID 62 (E): CB 30.334 30.334 29.452 0.882 RESID 62 (E): H 8.741 8.741 8.451 0.290 RESID 63 (L): N 127.837 127.837 129.818 -1.981 RESID 63 (L): HA 4.845 4.845 4.754 0.091 RESID 63 (L): CA 50.751 50.751 51.523 -0.772 RESID 63 (L): CB 43.313 43.313 42.999 0.314 RESID 63 (L): H 8.939 8.939 8.241 0.698 RESID 64 (P): HA 4.446 4.446 4.520 -0.074 RESID 64 (P): CA 62.060 62.060 61.860 0.200 RESID 64 (P): CB 32.346 32.346 33.015 -0.669 RESID 65 (L): N 126.325 126.325 123.787 2.538 RESID 65 (L): HA 3.772 3.772 3.913 -0.141 RESID 65 (L): CA 58.426 58.426 57.498 0.927 RESID 65 (L): CB 40.688 40.688 41.865 -1.177 RESID 65 (L): H 8.746 8.746 8.945 -0.199 RESID 66 (K): N 114.157 114.157 117.904 -3.747 RESID 66 (K): HA 3.999 3.999 4.356 -0.357 RESID 66 (K): CA 59.383 59.383 59.310 0.073 RESID 66 (K): CB 32.166 32.166 31.676 0.490 RESID 66 (K): H 8.551 8.551 8.027 0.524 RESID 67 (V): N 119.827 119.827 119.823 0.004 RESID 67 (V): HA 3.611 3.611 3.685 -0.074 RESID 67 (V): CA 65.655 65.655 65.429 0.226 RESID 67 (V): CB 31.425 31.425 31.641 -0.216 RESID 67 (V): H 7.190 7.190 7.614 -0.424 RESID 68 (L): N 120.867 120.867 121.677 -0.810 RESID 68 (L): HA 3.922 3.922 3.874 0.048 RESID 68 (L): CA 58.322 58.322 57.881 0.441 RESID 68 (L): CB 41.911 41.911 41.086 0.825 RESID 68 (L): H 6.936 6.936 7.361 -0.425 RESID 69 (F): N 112.682 112.682 117.127 -4.445 RESID 69 (F): HA 4.265 4.265 4.698 -0.433 RESID 69 (F): CA 60.265 60.265 60.178 0.086 RESID 69 (F): CB 38.725 38.725 38.687 0.038 RESID 69 (F): H 8.201 8.201 8.623 -0.422 RESID 70 (A): N 118.803 118.803 121.709 -2.906 RESID 70 (A): HA 4.302 4.302 3.452 0.850 RESID 70 (A): CA 54.025 54.025 53.460 0.565 RESID 70 (A): CB 19.656 19.656 19.359 0.297 RESID 70 (A): H 7.448 7.448 7.128 0.320 RESID 71 (Q): N 116.280 116.280 115.180 1.100 RESID 71 (Q): HA 4.848 4.848 4.760 0.088 RESID 71 (Q): CA 53.120 53.120 52.479 0.641 RESID 71 (Q): CB 29.026 29.026 29.708 -0.682 RESID 71 (Q): H 7.561 7.561 7.937 -0.376 RESID 72 (P): HA 4.989 4.989 4.728 0.261 RESID 72 (P): CA 64.307 64.307 62.945 1.362 RESID 72 (P): CB 30.240 30.240 30.288 -0.048 RESID 73 (T): N 109.972 109.972 112.273 -2.301 RESID 73 (T): HA 5.198 5.198 5.302 -0.104 RESID 73 (T): CA 59.292 59.292 59.712 -0.420 RESID 73 (T): CB 72.314 72.314 72.962 -0.648 RESID 73 (T): H 8.303 8.303 8.112 0.191 RESID 74 (I): N 125.105 125.105 122.959 2.146 RESID 74 (I): HA 3.061 3.061 3.248 -0.187 RESID 74 (I): CA 66.019 66.019 63.811 2.208 RESID 74 (I): CB 37.443 37.443 36.791 0.652 RESID 74 (I): H 9.908 9.908 8.277 1.631 RESID 75 (K): N 119.445 119.445 120.994 -1.549 RESID 75 (K): HA 3.797 3.797 3.971 -0.174 RESID 75 (K): CA 60.205 60.205 60.348 -0.143 RESID 75 (K): CB 33.098 33.098 32.066 1.032 RESID 75 (K): H 9.024 9.024 7.916 1.108 RESID 76 (A): N 119.581 119.581 120.600 -1.019 RESID 76 (A): HA 4.216 4.216 4.095 0.121 RESID 76 (A): CA 54.809 54.809 54.809 0.000 RESID 76 (A): CB 19.422 19.422 18.196 1.226 RESID 76 (A): H 7.621 7.621 7.519 0.102 RESID 77 (L): N 121.833 121.833 118.717 3.116 RESID 77 (L): HA 4.097 4.097 4.009 0.088 RESID 77 (L): CA 57.612 57.612 57.475 0.137 RESID 77 (L): CB 42.192 42.192 41.380 0.812 RESID 77 (L): H 8.915 8.915 7.903 1.012 RESID 78 (A): N 120.481 120.481 122.428 -1.947 RESID 78 (A): HA 3.751 3.751 3.890 -0.139 RESID 78 (A): CA 55.117 55.117 55.471 -0.354 RESID 78 (A): CB 19.603 19.603 18.376 1.227 RESID 78 (A): H 9.393 9.393 8.673 0.720 RESID 79 (Q): N 117.799 117.799 117.779 0.020 RESID 79 (Q): HA 4.069 4.069 4.002 0.067 RESID 79 (Q): CA 58.790 58.790 58.274 0.516 RESID 79 (Q): CB 28.256 28.256 28.013 0.243 RESID 79 (Q): H 7.179 7.179 8.070 -0.891 RESID 80 (Y): N 121.754 121.754 121.956 -0.202 RESID 80 (Y): HA 3.982 3.982 4.107 -0.125 RESID 80 (Y): CA 61.965 61.965 61.499 0.466 RESID 80 (Y): CB 38.227 38.227 38.727 -0.500 RESID 80 (Y): H 7.716 7.716 7.802 -0.086 RESID 81 (V): N 117.864 117.864 118.351 -0.487 RESID 81 (V): HA 3.264 3.264 3.315 -0.051 RESID 81 (V): CA 66.719 66.719 65.949 0.770 RESID 81 (V): CB 32.032 32.032 31.535 0.497 RESID 81 (V): H 8.536 8.536 8.581 -0.045 RESID 82 (A): N 121.044 121.044 121.922 -0.878 RESID 82 (A): HA 3.931 3.931 3.856 0.075 RESID 82 (A): CA 55.130 55.130 55.178 -0.048 RESID 82 (A): CB 18.588 18.588 18.097 0.491 RESID 82 (A): H 8.420 8.420 8.124 0.296 RESID 83 (T): N 109.020 109.020 110.548 -1.528 RESID 83 (T): HA 4.081 4.081 3.634 0.447 RESID 83 (T): CA 64.388 64.388 64.107 0.281 RESID 83 (T): CB 69.529 69.529 68.766 0.763 RESID 83 (T): H 7.558 7.558 7.550 0.008 RESID 84 (R): N 119.856 119.856 119.653 0.203 RESID 84 (R): HA 4.199 4.199 4.293 -0.094 RESID 84 (R): CA 56.279 56.279 57.842 -1.563 RESID 84 (R): CB 30.866 30.866 30.746 0.120 RESID 84 (R): H 7.368 7.368 7.422 -0.054 RESID 85 (S): N 114.607 114.607 114.852 -0.245 RESID 85 (S): HA 4.301 4.301 4.324 -0.023 RESID 85 (S): CA 58.927 58.927 58.004 0.923 RESID 85 (S): CB 63.778 63.778 63.048 0.730 RESID 85 (S): H 7.783 7.783 7.860 -0.077 RESID 86 (H): HA 4.608 4.608 4.397 0.211 RESID 86 (H): CA 56.102 56.102 56.413 -0.311 RESID 86 (H): CB 30.233 30.233 29.873 0.360 RESID 87 (H): N 125.453 125.453 123.010 2.443 RESID 87 (H): HA 4.421 4.421 4.229 0.192 RESID 87 (H): CA 57.381 57.381 56.205 1.176 RESID 87 (H): CB 30.430 30.430 30.605 -0.174 RESID 87 (H): H 8.102 8.102 8.467 -0.365 N HA C CA CB H RESID 4 (T): 0.760 -0.170 ----- -0.474 -0.521 -0.133 RESID 5 (E): 2.102 -0.244 ----- 0.751 0.004 -0.140 RESID 6 (A): 1.011 0.139 ----- -0.117 0.012 0.819 RESID 7 (Q): -1.474 0.012 ----- 0.306 -0.097 -0.019 RESID 8 (Y): 2.890 -0.094 ----- 1.436 -0.474 -0.025 RESID 9 (V): 1.553 -0.078 ----- 0.810 -0.599 -1.056 RESID 10 (A): 1.899 -0.365 ----- -0.089 -0.731 0.132 RESID 11 (P): ----- -0.138 ----- 1.113 0.581 ----- RESID 12 (T): 2.819 0.177 ----- -0.072 1.731 1.449 RESID 13 (N): -3.716 -0.070 ----- -0.226 -0.973 -0.304 RESID 14 (A): ----- 0.052 ----- 0.650 0.283 ----- RESID 15 (V): 2.982 0.475 ----- -1.402 0.348 -0.582 RESID 16 (E): 0.248 -0.362 ----- -0.062 1.785 -0.111 RESID 17 (S): -3.261 -0.152 ----- 0.945 -0.308 0.417 RESID 18 (K): 2.465 -0.039 ----- -1.366 -2.210 0.385 RESID 19 (L): -0.770 -0.042 ----- -0.084 0.673 0.977 RESID 20 (A): 1.254 0.072 ----- 1.162 -1.223 0.450 RESID 21 (E): -0.142 0.034 ----- 0.554 0.263 0.179 RESID 22 (I): 1.140 -0.173 ----- 2.499 1.850 0.930 RESID 23 (W): 0.188 -0.175 ----- 1.032 0.697 1.661 RESID 24 (E): -0.695 0.200 ----- 0.815 0.085 1.069 RESID 25 (R): 2.174 0.087 ----- 0.305 -0.019 0.185 RESID 26 (V): 1.646 -0.181 ----- 1.115 0.005 1.063 RESID 27 (L): -1.548 0.080 ----- -0.544 0.488 0.593 RESID 28 (G): 0.968 ----- ----- 0.888 ----- -0.095 RESID 29 (V): 0.236 -0.309 ----- 0.734 0.713 -0.483 RESID 30 (S): 1.106 -0.121 ----- -1.289 1.130 -0.122 RESID 31 (G): -3.838 ----- ----- 1.744 ----- -0.833 RESID 32 (I): -1.383 -0.194 ----- 2.272 1.798 0.240 RESID 33 (G): 0.795 ----- ----- 0.306 ----- 0.607 RESID 34 (I): -5.979 -0.098 ----- 0.585 -1.082 0.337 RESID 35 (L): 1.457 0.148 ----- -0.999 0.704 0.243 RESID 36 (D): 2.232 -0.092 ----- 1.187 -0.138 -0.827 RESID 37 (N): 0.293 -0.085 ----- 0.864 1.351 0.609 RESID 38 (F): -0.721 -0.429 ----- -0.556 1.978 0.849 RESID 39 (F): -2.169 -0.745 ----- -0.719 -0.412 -0.208 RESID 40 (Q): -0.631 0.200 ----- -0.911 1.388 0.221 RESID 41 (I): -6.309 0.586 ----- -0.704 -0.168 -0.518 RESID 42 (G): -0.106 ----- ----- 0.011 ----- -0.071 RESID 43 (G): -0.535 ----- ----- 1.149 ----- 0.348 RESID 44 (H): -5.887 -0.099 ----- 0.082 0.762 -1.475 RESID 45 (A): ----- 0.115 ----- 2.003 0.403 ----- RESID 46 (L): -0.571 0.353 ----- 0.189 -0.334 0.425 RESID 47 (K): 0.409 0.377 ----- -0.144 1.697 0.477 RESID 48 (A): 0.220 -0.084 ----- 0.046 0.231 0.315 RESID 49 (M): -0.001 0.038 ----- 0.961 0.608 0.104 RESID 50 (A): 2.002 0.289 ----- 0.167 0.265 -0.690 RESID 51 (V): -0.447 -0.244 ----- 0.663 -0.072 0.443 RESID 52 (A): -0.924 0.106 ----- 0.839 0.093 0.736 RESID 53 (A): 1.507 0.334 ----- 0.290 -0.056 0.074 RESID 54 (Q): 0.353 0.012 ----- 0.818 -0.133 0.089 RESID 55 (V): 0.150 -0.279 ----- 0.443 0.034 0.459 RESID 56 (H): 1.151 -0.423 ----- 1.792 0.205 -0.260 RESID 57 (R): 1.300 -0.328 ----- 0.664 0.283 -0.051 RESID 58 (E): -2.772 -0.269 ----- -0.099 -0.052 -0.244 RESID 59 (Y): -3.900 0.176 ----- 0.328 2.263 -0.026 RESID 60 (Q): 0.631 -0.783 ----- 0.825 -1.551 0.572 RESID 61 (V): -3.449 0.282 ----- 0.043 1.669 -1.345 RESID 62 (E): -2.829 0.555 ----- -0.434 0.882 0.290 RESID 63 (L): -1.981 0.091 ----- -0.772 0.314 0.698 RESID 64 (P): ----- -0.074 ----- 0.200 -0.669 ----- RESID 65 (L): 2.538 -0.141 ----- 0.927 -1.177 -0.199 RESID 66 (K): -3.747 -0.357 ----- 0.073 0.490 0.524 RESID 67 (V): 0.004 -0.074 ----- 0.226 -0.216 -0.424 RESID 68 (L): -0.810 0.048 ----- 0.441 0.825 -0.425 RESID 69 (F): -4.445 -0.433 ----- 0.086 0.038 -0.422 RESID 70 (A): -2.906 0.850 ----- 0.565 0.297 0.320 RESID 71 (Q): 1.100 0.088 ----- 0.641 -0.682 -0.376 RESID 72 (P): ----- 0.261 ----- 1.362 -0.048 ----- RESID 73 (T): -2.301 -0.104 ----- -0.420 -0.648 0.191 RESID 74 (I): 2.146 -0.187 ----- 2.208 0.652 1.631 RESID 75 (K): -1.549 -0.174 ----- -0.143 1.032 1.108 RESID 76 (A): -1.019 0.121 ----- 0.000 1.226 0.102 RESID 77 (L): 3.116 0.088 ----- 0.137 0.812 1.012 RESID 78 (A): -1.947 -0.139 ----- -0.354 1.227 0.720 RESID 79 (Q): 0.020 0.067 ----- 0.516 0.243 -0.891 RESID 80 (Y): -0.202 -0.125 ----- 0.466 -0.500 -0.086 RESID 81 (V): -0.487 -0.051 ----- 0.770 0.497 -0.045 RESID 82 (A): -0.878 0.075 ----- -0.048 0.491 0.296 RESID 83 (T): -1.528 0.447 ----- 0.281 0.763 0.008 RESID 84 (R): 0.203 -0.094 ----- -1.563 0.120 -0.054 RESID 85 (S): -0.245 -0.023 ----- 0.923 0.730 -0.077 RESID 86 (H): ----- 0.211 ----- -0.311 0.360 ----- RESID 87 (H): 2.443 0.192 ----- 1.176 -0.174 -0.365 DATA CS_STAT_INFO N RMS: 2.183 ppm Count: 78 Average Difference: 0.341 +/- 2.170 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 90 Average Difference: 0.050 +/- 0.353 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: 0.896 ppm Count: 85 Average Difference: -0.373 +/- 0.820 ppm DATA CS_STAT_INFO CB RMS: 0.877 ppm Count: 80 Average Difference: -0.271 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 78 Average Difference: -0.146 +/- 0.613 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.187 -0.027 RESID 3 (V): CA 63.130 63.130 61.726 1.404 RESID 3 (V): CB 32.605 32.605 32.211 0.394 RESID 4 (T): N 117.074 117.074 113.177 3.897 RESID 4 (T): HA 4.454 4.454 4.474 -0.020 RESID 4 (T): CA 61.454 61.454 61.023 0.431 RESID 4 (T): CB 70.203 70.203 68.901 1.302 RESID 4 (T): H 8.269 8.269 8.169 0.100 RESID 5 (E): N 122.628 122.628 118.601 4.027 RESID 5 (E): HA 4.305 4.305 3.938 0.367 RESID 5 (E): CA 56.689 56.689 57.074 -0.385 RESID 5 (E): CB 30.297 30.297 28.994 1.303 RESID 5 (E): H 8.465 8.465 8.702 -0.237 RESID 6 (A): N 124.915 124.915 121.572 3.343 RESID 6 (A): HA 4.301 4.301 4.143 0.158 RESID 6 (A): CA 52.392 52.392 53.125 -0.733 RESID 6 (A): CB 19.520 19.520 19.287 0.233 RESID 6 (A): H 8.333 8.333 7.481 0.852 RESID 7 (Q): N 120.476 120.476 122.606 -2.130 RESID 7 (Q): HA 4.275 4.275 4.305 -0.030 RESID 7 (Q): CA 55.512 55.512 55.266 0.246 RESID 7 (Q): CB 29.495 29.495 29.679 -0.184 RESID 7 (Q): H 8.340 8.340 8.127 0.213 RESID 8 (Y): N 124.499 124.499 124.825 -0.326 RESID 8 (Y): HA 4.386 4.386 4.164 0.222 RESID 8 (Y): CA 60.233 60.233 59.650 0.583 RESID 8 (Y): CB 38.173 38.173 38.780 -0.607 RESID 8 (Y): H 8.506 8.506 8.782 -0.276 RESID 9 (V): N 130.011 130.011 129.191 0.820 RESID 9 (V): HA 3.748 3.748 3.876 -0.128 RESID 9 (V): CA 61.317 61.317 61.003 0.314 RESID 9 (V): CB 34.738 34.738 34.681 0.056 RESID 9 (V): H 6.756 6.756 8.089 -1.333 RESID 10 (A): N 130.264 130.264 129.613 0.651 RESID 10 (A): HA 4.172 4.172 4.146 0.026 RESID 10 (A): CA 50.602 50.602 50.140 0.462 RESID 10 (A): CB 17.676 17.676 18.300 -0.624 RESID 10 (A): H 8.125 8.125 7.951 0.174 RESID 11 (P): HA 4.186 4.186 4.229 -0.043 RESID 11 (P): CA 63.808 63.808 62.931 0.877 RESID 11 (P): CB 32.674 32.674 32.082 0.592 RESID 12 (T): N 113.591 113.591 114.682 -1.091 RESID 12 (T): HA 4.469 4.469 4.431 0.038 RESID 12 (T): CA 61.950 61.950 61.407 0.543 RESID 12 (T): CB 71.622 71.622 68.956 2.666 RESID 12 (T): H 9.701 9.701 8.263 1.438 RESID 13 (N): N 116.088 116.088 117.791 -1.703 RESID 13 (N): HA 4.771 4.771 4.907 -0.136 RESID 13 (N): CA 51.947 51.947 52.155 -0.208 RESID 13 (N): CB 39.736 39.736 40.703 -0.967 RESID 13 (N): H 7.423 7.423 7.715 -0.292 RESID 14 (A): HA 4.136 4.136 4.120 0.016 RESID 14 (A): CA 55.484 55.484 55.052 0.432 RESID 14 (A): CB 19.020 19.020 18.573 0.447 RESID 15 (V): N 120.332 120.332 119.645 0.687 RESID 15 (V): HA 4.191 4.191 3.733 0.458 RESID 15 (V): CA 65.158 65.158 66.448 -1.290 RESID 15 (V): CB 31.513 31.513 31.380 0.133 RESID 15 (V): H 7.938 7.938 8.253 -0.315 RESID 16 (E): N 118.751 118.751 119.385 -0.634 RESID 16 (E): HA 3.550 3.550 3.864 -0.314 RESID 16 (E): CA 59.495 59.495 59.740 -0.245 RESID 16 (E): CB 30.851 30.851 28.958 1.893 RESID 16 (E): H 8.470 8.470 8.637 -0.167 RESID 17 (S): N 112.637 112.637 115.776 -3.139 RESID 17 (S): HA 3.968 3.968 4.055 -0.087 RESID 17 (S): CA 62.523 62.523 62.046 0.477 RESID 17 (S): CB 62.669 62.669 63.133 -0.464 RESID 17 (S): H 8.386 8.386 7.965 0.421 RESID 18 (K): N 124.394 124.394 121.856 2.538 RESID 18 (K): HA 4.287 4.287 4.101 0.186 RESID 18 (K): CA 57.421 57.421 58.943 -1.522 RESID 18 (K): CB 30.018 30.018 32.296 -2.278 RESID 18 (K): H 8.104 8.104 8.018 0.086 RESID 19 (L): N 118.589 118.589 119.379 -0.790 RESID 19 (L): HA 4.027 4.027 4.075 -0.048 RESID 19 (L): CA 58.178 58.178 58.233 -0.055 RESID 19 (L): CB 42.135 42.135 41.483 0.652 RESID 19 (L): H 8.742 8.742 8.051 0.691 RESID 20 (A): N 121.037 121.037 121.235 -0.198 RESID 20 (A): HA 3.775 3.775 3.694 0.081 RESID 20 (A): CA 56.194 56.194 55.034 1.160 RESID 20 (A): CB 16.862 16.862 17.981 -1.119 RESID 20 (A): H 8.199 8.199 7.823 0.376 RESID 21 (E): N 118.948 118.948 118.317 0.631 RESID 21 (E): HA 4.129 4.129 4.318 -0.189 RESID 21 (E): CA 59.788 59.788 59.211 0.577 RESID 21 (E): CB 29.887 29.887 29.656 0.231 RESID 21 (E): H 7.716 7.716 7.728 -0.012 RESID 22 (I): N 120.355 120.355 120.191 0.164 RESID 22 (I): HA 3.780 3.780 3.860 -0.080 RESID 22 (I): CA 65.850 65.850 64.626 1.224 RESID 22 (I): CB 38.677 38.677 37.614 1.063 RESID 22 (I): H 8.409 8.409 7.320 1.089 RESID 23 (W): N 120.272 120.272 119.901 0.371 RESID 23 (W): HA 4.191 4.191 4.347 -0.156 RESID 23 (W): CA 61.819 61.819 60.988 0.831 RESID 23 (W): CB 29.177 29.177 28.547 0.629 RESID 23 (W): H 9.551 9.551 8.080 1.471 RESID 24 (E): N 119.281 119.281 119.700 -0.419 RESID 24 (E): HA 4.210 4.210 4.180 0.030 RESID 24 (E): CA 60.695 60.695 59.605 1.090 RESID 24 (E): CB 29.397 29.397 29.357 0.040 RESID 24 (E): H 9.039 9.039 7.968 1.071 RESID 25 (R): N 119.408 119.408 118.596 0.812 RESID 25 (R): HA 4.205 4.205 4.106 0.099 RESID 25 (R): CA 59.015 59.015 58.642 0.373 RESID 25 (R): CB 30.246 30.246 30.470 -0.224 RESID 25 (R): H 8.060 8.060 7.638 0.422 RESID 26 (V): N 119.220 119.220 118.438 0.782 RESID 26 (V): HA 3.782 3.782 3.683 0.099 RESID 26 (V): CA 65.845 65.845 65.275 0.570 RESID 26 (V): CB 32.717 32.717 32.152 0.565 RESID 26 (V): H 8.475 8.475 7.518 0.957 RESID 27 (L): N 116.095 116.095 115.204 0.891 RESID 27 (L): HA 4.018 4.018 4.106 -0.088 RESID 27 (L): CA 55.757 55.757 55.450 0.307 RESID 27 (L): CB 42.504 42.504 42.268 0.236 RESID 27 (L): H 9.005 9.005 8.193 0.812 RESID 28 (G): N 108.722 108.722 108.143 0.579 RESID 28 (G): CA 46.721 46.721 45.976 0.745 RESID 28 (G): H 8.056 8.056 8.075 -0.019 RESID 29 (V): N 115.103 115.103 114.171 0.932 RESID 29 (V): HA 4.457 4.457 4.801 -0.344 RESID 29 (V): CA 59.845 59.845 59.093 0.752 RESID 29 (V): CB 35.477 35.477 35.032 0.445 RESID 29 (V): H 7.044 7.044 7.604 -0.560 RESID 30 (S): N 115.417 115.417 114.569 0.848 RESID 30 (S): HA 4.683 4.683 4.937 -0.254 RESID 30 (S): CA 56.970 56.970 57.507 -0.537 RESID 30 (S): CB 65.294 65.294 64.228 1.067 RESID 30 (S): H 8.151 8.151 8.276 -0.125 RESID 31 (G): N 112.008 112.008 113.483 -1.475 RESID 31 (G): CA 46.545 46.545 44.911 1.634 RESID 31 (G): H 8.573 8.573 8.584 -0.011 RESID 32 (I): N 121.204 121.204 120.360 0.844 RESID 32 (I): HA 3.898 3.898 4.538 -0.640 RESID 32 (I): CA 63.126 63.126 58.841 4.285 RESID 32 (I): CB 38.993 38.993 37.922 1.071 RESID 32 (I): H 8.241 8.241 7.854 0.387 RESID 33 (G): N 115.038 115.038 113.672 1.366 RESID 33 (G): CA 44.330 44.330 43.331 0.999 RESID 33 (G): H 8.760 8.760 9.106 -0.346 RESID 34 (I): N 110.067 110.067 116.428 -6.361 RESID 34 (I): HA 4.017 4.017 3.989 0.028 RESID 34 (I): CA 64.500 64.500 63.833 0.667 RESID 34 (I): CB 37.731 37.731 38.403 -0.672 RESID 34 (I): H 8.566 8.566 8.260 0.306 RESID 35 (L): N 117.052 117.052 114.578 2.474 RESID 35 (L): HA 4.692 4.692 4.515 0.177 RESID 35 (L): CA 53.247 53.247 54.467 -1.220 RESID 35 (L): CB 42.094 42.094 41.723 0.371 RESID 35 (L): H 8.191 8.191 7.813 0.378 RESID 36 (D): N 121.535 121.535 120.291 1.244 RESID 36 (D): HA 4.387 4.387 4.651 -0.264 RESID 36 (D): CA 55.244 55.244 53.067 2.177 RESID 36 (D): CB 41.170 41.170 41.488 -0.318 RESID 36 (D): H 7.098 7.098 7.930 -0.832 RESID 37 (N): N 123.266 123.266 122.154 1.112 RESID 37 (N): HA 4.954 4.954 5.019 -0.065 RESID 37 (N): CA 53.319 53.319 53.340 -0.021 RESID 37 (N): CB 39.610 39.610 39.025 0.585 RESID 37 (N): H 9.116 9.116 8.775 0.341 RESID 38 (F): N 126.469 126.469 127.986 -1.517 RESID 38 (F): HA 3.393 3.393 3.840 -0.447 RESID 38 (F): CA 61.965 61.965 62.431 -0.466 RESID 38 (F): CB 40.851 40.851 38.833 2.018 RESID 38 (F): H 9.344 9.344 8.691 0.653 RESID 39 (F): N 112.189 112.189 113.894 -1.705 RESID 39 (F): HA 3.933 3.933 4.569 -0.636 RESID 39 (F): CA 59.682 59.682 59.962 -0.281 RESID 39 (F): CB 38.040 38.040 38.338 -0.298 RESID 39 (F): H 8.052 8.052 7.824 0.228 RESID 40 (Q): N 119.928 119.928 119.300 0.628 RESID 40 (Q): HA 4.392 4.392 4.164 0.228 RESID 40 (Q): CA 57.191 57.191 58.083 -0.892 RESID 40 (Q): CB 29.466 29.466 28.264 1.202 RESID 40 (Q): H 8.297 8.297 7.716 0.581 RESID 41 (I): N 110.997 110.997 117.382 -6.385 RESID 41 (I): HA 4.493 4.493 3.870 0.623 RESID 41 (I): CA 61.348 61.348 62.812 -1.464 RESID 41 (I): CB 37.882 37.882 38.599 -0.717 RESID 41 (I): H 7.133 7.133 7.942 -0.809 RESID 42 (G): N 106.355 106.355 104.904 1.451 RESID 42 (G): CA 44.679 44.679 44.412 0.267 RESID 42 (G): H 7.433 7.433 7.412 0.021 RESID 43 (G): N 107.808 107.808 109.534 -1.726 RESID 43 (G): CA 45.389 45.389 44.436 0.953 RESID 43 (G): H 7.826 7.826 7.476 0.350 RESID 44 (H): N 112.337 112.337 117.014 -4.677 RESID 44 (H): HA 4.979 4.979 5.082 -0.103 RESID 44 (H): CA 54.773 54.773 54.806 -0.034 RESID 44 (H): CB 31.867 31.867 31.004 0.863 RESID 44 (H): H 6.369 6.369 7.780 -1.411 RESID 45 (A): HA 4.264 4.264 4.175 0.089 RESID 45 (A): CA 57.581 57.581 55.614 1.967 RESID 45 (A): CB 18.718 18.718 18.301 0.417 RESID 46 (L): N 117.791 117.791 118.307 -0.516 RESID 46 (L): HA 4.420 4.420 4.063 0.357 RESID 46 (L): CA 58.559 58.559 58.408 0.151 RESID 46 (L): CB 41.652 41.652 42.079 -0.427 RESID 46 (L): H 8.807 8.807 8.298 0.509 RESID 47 (K): N 118.822 118.822 117.960 0.862 RESID 47 (K): HA 4.200 4.200 3.861 0.339 RESID 47 (K): CA 58.352 58.352 58.544 -0.192 RESID 47 (K): CB 32.994 32.994 31.379 1.615 RESID 47 (K): H 7.589 7.589 7.202 0.387 RESID 48 (A): N 122.769 122.769 122.304 0.465 RESID 48 (A): HA 3.575 3.575 3.600 -0.025 RESID 48 (A): CA 55.102 55.102 54.970 0.132 RESID 48 (A): CB 18.239 18.239 17.889 0.350 RESID 48 (A): H 8.736 8.736 8.492 0.244 RESID 49 (M): N 116.936 116.936 116.201 0.735 RESID 49 (M): HA 4.169 4.169 4.048 0.121 RESID 49 (M): CA 58.869 58.869 59.324 -0.455 RESID 49 (M): CB 32.511 32.511 32.427 0.084 RESID 49 (M): H 8.000 8.000 7.810 0.190 RESID 50 (A): N 123.686 123.686 122.699 0.987 RESID 50 (A): HA 4.401 4.401 4.114 0.287 RESID 50 (A): CA 55.265 55.265 55.126 0.139 RESID 50 (A): CB 18.320 18.320 17.896 0.424 RESID 50 (A): H 7.389 7.389 7.440 -0.051 RESID 51 (V): N 118.885 118.885 119.396 -0.511 RESID 51 (V): HA 3.437 3.437 3.599 -0.162 RESID 51 (V): CA 66.975 66.975 65.927 1.048 RESID 51 (V): CB 31.268 31.268 30.730 0.537 RESID 51 (V): H 7.981 7.981 7.905 0.076 RESID 52 (A): N 121.555 121.555 121.548 0.007 RESID 52 (A): HA 3.990 3.990 3.902 0.088 RESID 52 (A): CA 56.056 56.056 55.015 1.041 RESID 52 (A): CB 18.099 18.099 18.109 -0.010 RESID 52 (A): H 8.499 8.499 8.191 0.308 RESID 53 (A): N 121.958 121.958 121.837 0.121 RESID 53 (A): HA 4.346 4.346 3.995 0.351 RESID 53 (A): CA 55.454 55.454 54.786 0.668 RESID 53 (A): CB 18.079 18.079 18.498 -0.419 RESID 53 (A): H 8.238 8.238 7.649 0.589 RESID 54 (Q): N 118.520 118.520 117.978 0.542 RESID 54 (Q): HA 4.157 4.157 4.079 0.078 RESID 54 (Q): CA 59.303 59.303 59.118 0.185 RESID 54 (Q): CB 28.684 28.684 28.953 -0.269 RESID 54 (Q): H 7.914 7.914 7.795 0.119 RESID 55 (V): N 121.643 121.643 120.400 1.243 RESID 55 (V): HA 3.673 3.673 3.973 -0.300 RESID 55 (V): CA 67.521 67.521 66.857 0.664 RESID 55 (V): CB 31.569 31.569 31.387 0.182 RESID 55 (V): H 8.915 8.915 8.490 0.425 RESID 56 (H): N 120.993 120.993 120.278 0.715 RESID 56 (H): HA 4.314 4.314 4.666 -0.352 RESID 56 (H): CA 60.994 60.994 59.000 1.994 RESID 56 (H): CB 30.226 30.226 29.892 0.334 RESID 56 (H): H 8.328 8.328 8.086 0.242 RESID 57 (R): N 119.241 119.241 117.790 1.451 RESID 57 (R): HA 3.963 3.963 4.247 -0.284 RESID 57 (R): CA 59.269 59.269 58.617 0.652 RESID 57 (R): CB 30.220 30.220 29.981 0.239 RESID 57 (R): H 7.849 7.849 7.807 0.042 RESID 58 (E): N 116.079 116.079 118.962 -2.883 RESID 58 (E): HA 3.944 3.944 4.195 -0.251 RESID 58 (E): CA 58.351 58.351 58.227 0.124 RESID 58 (E): CB 30.571 30.571 30.277 0.293 RESID 58 (E): H 7.874 7.874 8.115 -0.241 RESID 59 (Y): N 112.274 112.274 116.456 -4.182 RESID 59 (Y): HA 4.686 4.686 4.664 0.022 RESID 59 (Y): CA 58.616 58.616 57.730 0.886 RESID 59 (Y): CB 40.589 40.589 38.712 1.877 RESID 59 (Y): H 8.303 8.303 8.419 -0.116 RESID 60 (Q): N 115.629 115.629 116.184 -0.555 RESID 60 (Q): HA 3.481 3.481 4.271 -0.790 RESID 60 (Q): CA 57.418 57.418 56.797 0.621 RESID 60 (Q): CB 25.628 25.628 26.894 -1.266 RESID 60 (Q): H 8.382 8.382 7.763 0.619 RESID 61 (V): N 114.547 114.547 116.751 -2.204 RESID 61 (V): HA 4.347 4.347 4.147 0.200 RESID 61 (V): CA 60.118 60.118 60.296 -0.178 RESID 61 (V): CB 35.547 35.547 35.183 0.364 RESID 61 (V): H 6.532 6.532 7.947 -1.415 RESID 62 (E): N 125.938 125.938 127.864 -1.926 RESID 62 (E): HA 4.270 4.270 3.516 0.754 RESID 62 (E): CA 55.857 55.857 57.083 -1.226 RESID 62 (E): CB 30.334 30.334 30.182 0.152 RESID 62 (E): H 8.741 8.741 8.270 0.471 RESID 63 (L): N 127.837 127.837 127.472 0.365 RESID 63 (L): HA 4.845 4.845 4.846 -0.001 RESID 63 (L): CA 50.751 50.751 51.110 -0.359 RESID 63 (L): CB 43.313 43.313 43.279 0.034 RESID 63 (L): H 8.939 8.939 8.420 0.519 RESID 64 (P): HA 4.446 4.446 4.576 -0.130 RESID 64 (P): CA 62.060 62.060 61.994 0.066 RESID 64 (P): CB 32.346 32.346 32.770 -0.423 RESID 65 (L): N 126.325 126.325 124.355 1.970 RESID 65 (L): HA 3.772 3.772 4.059 -0.287 RESID 65 (L): CA 58.426 58.426 57.608 0.818 RESID 65 (L): CB 40.688 40.688 41.319 -0.631 RESID 65 (L): H 8.746 8.746 8.577 0.169 RESID 66 (K): N 114.157 114.157 118.773 -4.616 RESID 66 (K): HA 3.999 3.999 4.345 -0.346 RESID 66 (K): CA 59.383 59.383 59.050 0.333 RESID 66 (K): CB 32.166 32.166 31.738 0.428 RESID 66 (K): H 8.551 8.551 8.494 0.057 RESID 67 (V): N 119.827 119.827 118.445 1.382 RESID 67 (V): HA 3.611 3.611 3.847 -0.236 RESID 67 (V): CA 65.655 65.655 64.539 1.116 RESID 67 (V): CB 31.425 31.425 31.729 -0.304 RESID 67 (V): H 7.190 7.190 7.510 -0.320 RESID 68 (L): N 120.867 120.867 121.915 -1.048 RESID 68 (L): HA 3.922 3.922 3.919 0.003 RESID 68 (L): CA 58.322 58.322 57.909 0.413 RESID 68 (L): CB 41.911 41.911 41.027 0.884 RESID 68 (L): H 6.936 6.936 7.415 -0.479 RESID 69 (F): N 112.682 112.682 117.651 -4.969 RESID 69 (F): HA 4.265 4.265 4.789 -0.524 RESID 69 (F): CA 60.265 60.265 60.095 0.170 RESID 69 (F): CB 38.725 38.725 38.699 0.026 RESID 69 (F): H 8.201 8.201 8.620 -0.419 RESID 70 (A): N 118.803 118.803 121.972 -3.169 RESID 70 (A): HA 4.302 4.302 3.588 0.714 RESID 70 (A): CA 54.025 54.025 53.040 0.985 RESID 70 (A): CB 19.656 19.656 19.331 0.326 RESID 70 (A): H 7.448 7.448 7.273 0.175 RESID 71 (Q): N 116.280 116.280 116.141 0.139 RESID 71 (Q): HA 4.848 4.848 4.773 0.075 RESID 71 (Q): CA 53.120 53.120 52.547 0.573 RESID 71 (Q): CB 29.026 29.026 30.339 -1.313 RESID 71 (Q): H 7.561 7.561 8.060 -0.499 RESID 72 (P): HA 4.989 4.989 4.539 0.450 RESID 72 (P): CA 64.307 64.307 63.276 1.031 RESID 72 (P): CB 30.240 30.240 29.827 0.413 RESID 73 (T): N 109.972 109.972 110.098 -0.126 RESID 73 (T): HA 5.198 5.198 5.023 0.175 RESID 73 (T): CA 59.292 59.292 59.219 0.073 RESID 73 (T): CB 72.314 72.314 73.038 -0.724 RESID 73 (T): H 8.303 8.303 8.043 0.260 RESID 74 (I): N 125.105 125.105 122.695 2.410 RESID 74 (I): HA 3.061 3.061 3.272 -0.211 RESID 74 (I): CA 66.019 66.019 63.804 2.215 RESID 74 (I): CB 37.443 37.443 36.537 0.906 RESID 74 (I): H 9.908 9.908 8.889 1.019 RESID 75 (K): N 119.445 119.445 120.387 -0.942 RESID 75 (K): HA 3.797 3.797 4.123 -0.326 RESID 75 (K): CA 60.205 60.205 60.148 0.057 RESID 75 (K): CB 33.098 33.098 32.090 1.008 RESID 75 (K): H 9.024 9.024 7.576 1.448 RESID 76 (A): N 119.581 119.581 121.874 -2.293 RESID 76 (A): HA 4.216 4.216 4.097 0.119 RESID 76 (A): CA 54.809 54.809 54.811 -0.002 RESID 76 (A): CB 19.422 19.422 18.433 0.989 RESID 76 (A): H 7.621 7.621 7.337 0.284 RESID 77 (L): N 121.833 121.833 119.039 2.794 RESID 77 (L): HA 4.097 4.097 3.972 0.125 RESID 77 (L): CA 57.612 57.612 57.581 0.031 RESID 77 (L): CB 42.192 42.192 41.389 0.803 RESID 77 (L): H 8.915 8.915 8.114 0.801 RESID 78 (A): N 120.481 120.481 122.354 -1.873 RESID 78 (A): HA 3.751 3.751 3.850 -0.099 RESID 78 (A): CA 55.117 55.117 55.563 -0.446 RESID 78 (A): CB 19.603 19.603 18.235 1.368 RESID 78 (A): H 9.393 9.393 8.630 0.763 RESID 79 (Q): N 117.799 117.799 117.566 0.233 RESID 79 (Q): HA 4.069 4.069 3.986 0.083 RESID 79 (Q): CA 58.790 58.790 58.505 0.285 RESID 79 (Q): CB 28.256 28.256 28.522 -0.266 RESID 79 (Q): H 7.179 7.179 8.041 -0.862 RESID 80 (Y): N 121.754 121.754 122.680 -0.926 RESID 80 (Y): HA 3.982 3.982 4.082 -0.100 RESID 80 (Y): CA 61.965 61.965 61.720 0.245 RESID 80 (Y): CB 38.227 38.227 38.659 -0.432 RESID 80 (Y): H 7.716 7.716 8.087 -0.371 RESID 81 (V): N 117.864 117.864 119.078 -1.214 RESID 81 (V): HA 3.264 3.264 3.536 -0.272 RESID 81 (V): CA 66.719 66.719 66.007 0.712 RESID 81 (V): CB 32.032 32.032 31.337 0.695 RESID 81 (V): H 8.536 8.536 8.604 -0.068 RESID 82 (A): N 121.044 121.044 122.798 -1.754 RESID 82 (A): HA 3.931 3.931 4.104 -0.173 RESID 82 (A): CA 55.130 55.130 55.413 -0.283 RESID 82 (A): CB 18.588 18.588 18.168 0.420 RESID 82 (A): H 8.420 8.420 8.434 -0.014 RESID 83 (T): N 109.020 109.020 111.585 -2.565 RESID 83 (T): HA 4.081 4.081 4.044 0.037 RESID 83 (T): CA 64.388 64.388 64.992 -0.604 RESID 83 (T): CB 69.529 69.529 68.764 0.765 RESID 83 (T): H 7.558 7.558 8.061 -0.503 RESID 84 (R): N 119.856 119.856 118.497 1.359 RESID 84 (R): HA 4.199 4.199 4.235 -0.036 RESID 84 (R): CA 56.279 56.279 57.785 -1.506 RESID 84 (R): CB 30.866 30.866 30.725 0.141 RESID 84 (R): H 7.368 7.368 7.374 -0.006 RESID 85 (S): N 114.607 114.607 113.716 0.891 RESID 85 (S): HA 4.301 4.301 4.424 -0.123 RESID 85 (S): CA 58.927 58.927 61.070 -2.143 RESID 85 (S): CB 63.778 63.778 64.032 -0.255 RESID 85 (S): H 7.783 7.783 8.050 -0.267 RESID 86 (H): HA 4.608 4.608 4.638 -0.030 RESID 86 (H): CA 56.102 56.102 56.130 -0.028 RESID 86 (H): CB 30.233 30.233 29.750 0.483 RESID 87 (H): N 125.453 125.453 122.760 2.693 RESID 87 (H): HA 4.421 4.421 4.576 -0.155 RESID 87 (H): CA 57.381 57.381 54.958 2.423 RESID 87 (H): CB 30.430 30.430 30.726 -0.296 RESID 87 (H): H 8.102 8.102 8.331 -0.229 N HA C CA CB H RESID 4 (T): 3.897 -0.020 ----- 0.431 1.302 0.100 RESID 5 (E): 4.027 0.367 ----- -0.385 1.303 -0.237 RESID 6 (A): 3.343 0.158 ----- -0.733 0.233 0.852 RESID 7 (Q): -2.130 -0.030 ----- 0.246 -0.184 0.213 RESID 8 (Y): -0.326 0.222 ----- 0.583 -0.607 -0.276 RESID 9 (V): 0.820 -0.128 ----- 0.314 0.056 -1.333 RESID 10 (A): 0.651 0.026 ----- 0.462 -0.624 0.174 RESID 11 (P): ----- -0.043 ----- 0.877 0.592 ----- RESID 12 (T): -1.091 0.038 ----- 0.543 2.666 1.438 RESID 13 (N): -1.703 -0.136 ----- -0.208 -0.967 -0.292 RESID 14 (A): ----- 0.016 ----- 0.432 0.447 ----- RESID 15 (V): 0.687 0.458 ----- -1.290 0.133 -0.315 RESID 16 (E): -0.634 -0.314 ----- -0.245 1.893 -0.167 RESID 17 (S): -3.139 -0.087 ----- 0.477 -0.464 0.421 RESID 18 (K): 2.538 0.186 ----- -1.522 -2.278 0.086 RESID 19 (L): -0.790 -0.048 ----- -0.055 0.652 0.691 RESID 20 (A): -0.198 0.081 ----- 1.160 -1.119 0.376 RESID 21 (E): 0.631 -0.189 ----- 0.577 0.231 -0.012 RESID 22 (I): 0.164 -0.080 ----- 1.224 1.063 1.089 RESID 23 (W): 0.371 -0.156 ----- 0.831 0.629 1.471 RESID 24 (E): -0.419 0.030 ----- 1.090 0.040 1.071 RESID 25 (R): 0.812 0.099 ----- 0.373 -0.224 0.422 RESID 26 (V): 0.782 0.099 ----- 0.570 0.565 0.957 RESID 27 (L): 0.891 -0.088 ----- 0.307 0.236 0.812 RESID 28 (G): 0.579 ----- ----- 0.745 ----- -0.019 RESID 29 (V): 0.932 -0.344 ----- 0.752 0.445 -0.560 RESID 30 (S): 0.848 -0.254 ----- -0.537 1.067 -0.125 RESID 31 (G): -1.475 ----- ----- 1.634 ----- -0.011 RESID 32 (I): 0.844 -0.640 ----- 4.285 1.071 0.387 RESID 33 (G): 1.366 ----- ----- 0.999 ----- -0.346 RESID 34 (I): -6.361 0.028 ----- 0.667 -0.672 0.306 RESID 35 (L): 2.474 0.177 ----- -1.220 0.371 0.378 RESID 36 (D): 1.244 -0.264 ----- 2.177 -0.318 -0.832 RESID 37 (N): 1.112 -0.065 ----- -0.021 0.585 0.341 RESID 38 (F): -1.517 -0.447 ----- -0.466 2.018 0.653 RESID 39 (F): -1.705 -0.636 ----- -0.281 -0.298 0.228 RESID 40 (Q): 0.628 0.228 ----- -0.892 1.202 0.581 RESID 41 (I): -6.385 0.623 ----- -1.464 -0.717 -0.809 RESID 42 (G): 1.451 ----- ----- 0.267 ----- 0.021 RESID 43 (G): -1.726 ----- ----- 0.953 ----- 0.350 RESID 44 (H): -4.677 -0.103 ----- -0.034 0.863 -1.411 RESID 45 (A): ----- 0.089 ----- 1.967 0.417 ----- RESID 46 (L): -0.516 0.357 ----- 0.151 -0.427 0.509 RESID 47 (K): 0.862 0.339 ----- -0.192 1.615 0.387 RESID 48 (A): 0.465 -0.025 ----- 0.132 0.350 0.244 RESID 49 (M): 0.735 0.121 ----- -0.455 0.084 0.190 RESID 50 (A): 0.987 0.287 ----- 0.139 0.424 -0.051 RESID 51 (V): -0.511 -0.162 ----- 1.048 0.537 0.076 RESID 52 (A): 0.007 0.088 ----- 1.041 -0.010 0.308 RESID 53 (A): 0.121 0.351 ----- 0.668 -0.419 0.589 RESID 54 (Q): 0.542 0.078 ----- 0.185 -0.269 0.119 RESID 55 (V): 1.243 -0.300 ----- 0.664 0.182 0.425 RESID 56 (H): 0.715 -0.352 ----- 1.994 0.334 0.242 RESID 57 (R): 1.451 -0.284 ----- 0.652 0.239 0.042 RESID 58 (E): -2.883 -0.251 ----- 0.124 0.293 -0.241 RESID 59 (Y): -4.182 0.022 ----- 0.886 1.877 -0.116 RESID 60 (Q): -0.555 -0.790 ----- 0.621 -1.266 0.619 RESID 61 (V): -2.204 0.200 ----- -0.178 0.364 -1.415 RESID 62 (E): -1.926 0.754 ----- -1.226 0.152 0.471 RESID 63 (L): 0.365 -0.001 ----- -0.359 0.034 0.519 RESID 64 (P): ----- -0.130 ----- 0.066 -0.423 ----- RESID 65 (L): 1.970 -0.287 ----- 0.818 -0.631 0.169 RESID 66 (K): -4.616 -0.346 ----- 0.333 0.428 0.057 RESID 67 (V): 1.382 -0.236 ----- 1.116 -0.304 -0.320 RESID 68 (L): -1.048 0.003 ----- 0.413 0.884 -0.479 RESID 69 (F): -4.969 -0.524 ----- 0.170 0.026 -0.419 RESID 70 (A): -3.169 0.714 ----- 0.985 0.326 0.175 RESID 71 (Q): 0.139 0.075 ----- 0.573 -1.313 -0.499 RESID 72 (P): ----- 0.450 ----- 1.031 0.413 ----- RESID 73 (T): -0.126 0.175 ----- 0.073 -0.724 0.260 RESID 74 (I): 2.410 -0.211 ----- 2.215 0.906 1.019 RESID 75 (K): -0.942 -0.326 ----- 0.057 1.008 1.448 RESID 76 (A): -2.293 0.119 ----- -0.002 0.989 0.284 RESID 77 (L): 2.794 0.125 ----- 0.031 0.803 0.801 RESID 78 (A): -1.873 -0.099 ----- -0.446 1.368 0.763 RESID 79 (Q): 0.233 0.083 ----- 0.285 -0.266 -0.862 RESID 80 (Y): -0.926 -0.100 ----- 0.245 -0.432 -0.371 RESID 81 (V): -1.214 -0.272 ----- 0.712 0.695 -0.068 RESID 82 (A): -1.754 -0.173 ----- -0.283 0.420 -0.014 RESID 83 (T): -2.565 0.037 ----- -0.604 0.765 -0.503 RESID 84 (R): 1.359 -0.036 ----- -1.506 0.141 -0.006 RESID 85 (S): 0.891 -0.123 ----- -2.143 -0.255 -0.267 RESID 86 (H): ----- -0.030 ----- -0.028 0.483 ----- RESID 87 (H): 2.693 -0.155 ----- 2.423 -0.296 -0.229 DATA CS_STAT_INFO N RMS: 2.127 ppm Count: 78 Average Difference: 0.258 +/- 2.125 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 90 Average Difference: 0.048 +/- 0.334 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: 1.012 ppm Count: 85 Average Difference: -0.346 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 80 Average Difference: -0.264 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 78 Average Difference: -0.135 +/- 0.588 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.103 0.057 RESID 3 (V): CA 63.130 63.130 63.178 -0.048 RESID 3 (V): CB 32.605 32.605 32.596 0.009 RESID 4 (T): N 117.074 117.074 118.218 -1.144 RESID 4 (T): HA 4.454 4.454 4.600 -0.146 RESID 4 (T): CA 61.454 61.454 61.146 0.308 RESID 4 (T): CB 70.203 70.203 69.873 0.330 RESID 4 (T): H 8.269 8.269 8.194 0.075 RESID 5 (E): N 122.628 122.628 125.222 -2.594 RESID 5 (E): HA 4.305 4.305 4.290 0.015 RESID 5 (E): CA 56.689 56.689 57.045 -0.356 RESID 5 (E): CB 30.297 30.297 29.889 0.408 RESID 5 (E): H 8.465 8.465 8.704 -0.239 RESID 6 (A): N 124.915 124.915 123.866 1.049 RESID 6 (A): HA 4.301 4.301 4.261 0.040 RESID 6 (A): CA 52.392 52.392 52.310 0.082 RESID 6 (A): CB 19.520 19.520 19.082 0.438 RESID 6 (A): H 8.333 8.333 7.767 0.566 RESID 7 (Q): N 120.476 120.476 122.873 -2.397 RESID 7 (Q): HA 4.275 4.275 4.213 0.062 RESID 7 (Q): CA 55.512 55.512 55.400 0.112 RESID 7 (Q): CB 29.495 29.495 29.410 0.085 RESID 7 (Q): H 8.340 8.340 8.229 0.111 RESID 8 (Y): N 124.499 124.499 126.150 -1.651 RESID 8 (Y): HA 4.386 4.386 4.339 0.047 RESID 8 (Y): CA 60.233 60.233 59.703 0.530 RESID 8 (Y): CB 38.173 38.173 38.906 -0.733 RESID 8 (Y): H 8.506 8.506 8.761 -0.255 RESID 9 (V): N 130.011 130.011 129.019 0.992 RESID 9 (V): HA 3.748 3.748 3.914 -0.166 RESID 9 (V): CA 61.317 61.317 60.316 1.001 RESID 9 (V): CB 34.738 34.738 34.422 0.316 RESID 9 (V): H 6.756 6.756 7.452 -0.696 RESID 10 (A): N 130.264 130.264 129.000 1.264 RESID 10 (A): HA 4.172 4.172 4.118 0.054 RESID 10 (A): CA 50.602 50.602 50.508 0.094 RESID 10 (A): CB 17.676 17.676 18.259 -0.583 RESID 10 (A): H 8.125 8.125 8.053 0.072 RESID 11 (P): HA 4.186 4.186 4.297 -0.111 RESID 11 (P): CA 63.808 63.808 63.031 0.777 RESID 11 (P): CB 32.674 32.674 32.630 0.044 RESID 12 (T): N 113.591 113.591 111.198 2.393 RESID 12 (T): HA 4.469 4.469 4.430 0.039 RESID 12 (T): CA 61.950 61.950 61.569 0.381 RESID 12 (T): CB 71.622 71.622 71.058 0.564 RESID 12 (T): H 9.701 9.701 9.061 0.640 RESID 13 (N): N 116.088 116.088 120.298 -4.210 RESID 13 (N): HA 4.771 4.771 4.960 -0.189 RESID 13 (N): CA 51.947 51.947 52.313 -0.366 RESID 13 (N): CB 39.736 39.736 41.517 -1.781 RESID 13 (N): H 7.423 7.423 8.195 -0.772 RESID 14 (A): HA 4.136 4.136 4.091 0.045 RESID 14 (A): CA 55.484 55.484 54.775 0.709 RESID 14 (A): CB 19.020 19.020 18.535 0.485 RESID 15 (V): N 120.332 120.332 118.085 2.247 RESID 15 (V): HA 4.191 4.191 3.757 0.434 RESID 15 (V): CA 65.158 65.158 65.516 -0.358 RESID 15 (V): CB 31.513 31.513 31.642 -0.129 RESID 15 (V): H 7.938 7.938 7.878 0.060 RESID 16 (E): N 118.751 118.751 120.943 -2.192 RESID 16 (E): HA 3.550 3.550 3.846 -0.296 RESID 16 (E): CA 59.495 59.495 59.822 -0.327 RESID 16 (E): CB 30.851 30.851 29.045 1.806 RESID 16 (E): H 8.470 8.470 8.073 0.397 RESID 17 (S): N 112.637 112.637 113.807 -1.170 RESID 17 (S): HA 3.968 3.968 4.030 -0.062 RESID 17 (S): CA 62.523 62.523 61.609 0.914 RESID 17 (S): CB 62.669 62.669 62.998 -0.329 RESID 17 (S): H 8.386 8.386 8.386 0.000 RESID 18 (K): N 124.394 124.394 121.073 3.321 RESID 18 (K): HA 4.287 4.287 4.200 0.087 RESID 18 (K): CA 57.421 57.421 58.301 -0.880 RESID 18 (K): CB 30.018 30.018 32.662 -2.644 RESID 18 (K): H 8.104 8.104 7.520 0.584 RESID 19 (L): N 118.589 118.589 120.332 -1.743 RESID 19 (L): HA 4.027 4.027 4.059 -0.032 RESID 19 (L): CA 58.178 58.178 58.220 -0.042 RESID 19 (L): CB 42.135 42.135 41.430 0.705 RESID 19 (L): H 8.742 8.742 8.091 0.651 RESID 20 (A): N 121.037 121.037 120.187 0.850 RESID 20 (A): HA 3.775 3.775 3.620 0.155 RESID 20 (A): CA 56.194 56.194 55.307 0.887 RESID 20 (A): CB 16.862 16.862 17.953 -1.091 RESID 20 (A): H 8.199 8.199 8.071 0.128 RESID 21 (E): N 118.948 118.948 118.799 0.149 RESID 21 (E): HA 4.129 4.129 4.306 -0.177 RESID 21 (E): CA 59.788 59.788 59.121 0.667 RESID 21 (E): CB 29.887 29.887 29.624 0.263 RESID 21 (E): H 7.716 7.716 7.488 0.228 RESID 22 (I): N 120.355 120.355 119.348 1.007 RESID 22 (I): HA 3.780 3.780 3.989 -0.209 RESID 22 (I): CA 65.850 65.850 62.819 3.031 RESID 22 (I): CB 38.677 38.677 37.001 1.676 RESID 22 (I): H 8.409 8.409 7.615 0.794 RESID 23 (W): N 120.272 120.272 119.913 0.359 RESID 23 (W): HA 4.191 4.191 4.356 -0.165 RESID 23 (W): CA 61.819 61.819 60.526 1.293 RESID 23 (W): CB 29.177 29.177 28.607 0.570 RESID 23 (W): H 9.551 9.551 8.329 1.222 RESID 24 (E): N 119.281 119.281 119.908 -0.627 RESID 24 (E): HA 4.210 4.210 4.065 0.145 RESID 24 (E): CA 60.695 60.695 59.781 0.914 RESID 24 (E): CB 29.397 29.397 29.329 0.068 RESID 24 (E): H 9.039 9.039 8.005 1.034 RESID 25 (R): N 119.408 119.408 117.928 1.480 RESID 25 (R): HA 4.205 4.205 4.099 0.106 RESID 25 (R): CA 59.015 59.015 58.815 0.200 RESID 25 (R): CB 30.246 30.246 30.138 0.108 RESID 25 (R): H 8.060 8.060 7.743 0.317 RESID 26 (V): N 119.220 119.220 117.571 1.649 RESID 26 (V): HA 3.782 3.782 4.135 -0.353 RESID 26 (V): CA 65.845 65.845 63.866 1.979 RESID 26 (V): CB 32.717 32.717 32.833 -0.116 RESID 26 (V): H 8.475 8.475 7.707 0.768 RESID 27 (L): N 116.095 116.095 119.032 -2.937 RESID 27 (L): HA 4.018 4.018 4.041 -0.023 RESID 27 (L): CA 55.757 55.757 56.568 -0.811 RESID 27 (L): CB 42.504 42.504 42.221 0.283 RESID 27 (L): H 9.005 9.005 8.560 0.445 RESID 28 (G): N 108.722 108.722 107.622 1.100 RESID 28 (G): CA 46.721 46.721 45.384 1.337 RESID 28 (G): H 8.056 8.056 8.245 -0.189 RESID 29 (V): N 115.103 115.103 114.590 0.513 RESID 29 (V): HA 4.457 4.457 4.726 -0.269 RESID 29 (V): CA 59.845 59.845 59.525 0.320 RESID 29 (V): CB 35.477 35.477 34.344 1.133 RESID 29 (V): H 7.044 7.044 7.396 -0.352 RESID 30 (S): N 115.417 115.417 115.720 -0.303 RESID 30 (S): HA 4.683 4.683 4.848 -0.165 RESID 30 (S): CA 56.970 56.970 57.643 -0.673 RESID 30 (S): CB 65.294 65.294 63.845 1.449 RESID 30 (S): H 8.151 8.151 8.400 -0.249 RESID 31 (G): N 112.008 112.008 112.958 -0.950 RESID 31 (G): CA 46.545 46.545 44.993 1.552 RESID 31 (G): H 8.573 8.573 8.911 -0.338 RESID 32 (I): N 121.204 121.204 122.635 -1.431 RESID 32 (I): HA 3.898 3.898 4.354 -0.456 RESID 32 (I): CA 63.126 63.126 59.815 3.311 RESID 32 (I): CB 38.993 38.993 37.470 1.523 RESID 32 (I): H 8.241 8.241 7.910 0.331 RESID 33 (G): N 115.038 115.038 113.933 1.105 RESID 33 (G): CA 44.330 44.330 43.810 0.520 RESID 33 (G): H 8.760 8.760 8.498 0.262 RESID 34 (I): N 110.067 110.067 120.361 -10.294 RESID 34 (I): HA 4.017 4.017 3.809 0.208 RESID 34 (I): CA 64.500 64.500 64.147 0.353 RESID 34 (I): CB 37.731 37.731 37.793 -0.062 RESID 34 (I): H 8.566 8.566 8.583 -0.017 RESID 35 (L): N 117.052 117.052 113.174 3.878 RESID 35 (L): HA 4.692 4.692 4.580 0.112 RESID 35 (L): CA 53.247 53.247 53.548 -0.301 RESID 35 (L): CB 42.094 42.094 41.458 0.636 RESID 35 (L): H 8.191 8.191 7.634 0.557 RESID 36 (D): N 121.535 121.535 122.539 -1.004 RESID 36 (D): HA 4.387 4.387 4.586 -0.199 RESID 36 (D): CA 55.244 55.244 54.538 0.706 RESID 36 (D): CB 41.170 41.170 42.168 -0.998 RESID 36 (D): H 7.098 7.098 7.490 -0.392 RESID 37 (N): N 123.266 123.266 125.316 -2.050 RESID 37 (N): HA 4.954 4.954 5.014 -0.060 RESID 37 (N): CA 53.319 53.319 53.340 -0.021 RESID 37 (N): CB 39.610 39.610 38.857 0.753 RESID 37 (N): H 9.116 9.116 8.604 0.512 RESID 38 (F): N 126.469 126.469 128.668 -2.199 RESID 38 (F): HA 3.393 3.393 3.821 -0.428 RESID 38 (F): CA 61.965 61.965 61.911 0.054 RESID 38 (F): CB 40.851 40.851 38.641 2.210 RESID 38 (F): H 9.344 9.344 8.671 0.673 RESID 39 (F): N 112.189 112.189 114.872 -2.683 RESID 39 (F): HA 3.933 3.933 4.545 -0.612 RESID 39 (F): CA 59.682 59.682 59.929 -0.247 RESID 39 (F): CB 38.040 38.040 38.364 -0.324 RESID 39 (F): H 8.052 8.052 8.320 -0.268 RESID 40 (Q): N 119.928 119.928 120.127 -0.199 RESID 40 (Q): HA 4.392 4.392 4.199 0.193 RESID 40 (Q): CA 57.191 57.191 57.840 -0.649 RESID 40 (Q): CB 29.466 29.466 28.591 0.875 RESID 40 (Q): H 8.297 8.297 8.338 -0.041 RESID 41 (I): N 110.997 110.997 118.165 -7.168 RESID 41 (I): HA 4.493 4.493 3.934 0.559 RESID 41 (I): CA 61.348 61.348 61.283 0.065 RESID 41 (I): CB 37.882 37.882 36.075 1.807 RESID 41 (I): H 7.133 7.133 7.504 -0.371 RESID 42 (G): N 106.355 106.355 107.417 -1.062 RESID 42 (G): CA 44.679 44.679 45.413 -0.734 RESID 42 (G): H 7.433 7.433 7.676 -0.243 RESID 43 (G): N 107.808 107.808 108.096 -0.288 RESID 43 (G): CA 45.389 45.389 44.250 1.139 RESID 43 (G): H 7.826 7.826 7.373 0.453 RESID 44 (H): N 112.337 112.337 117.220 -4.883 RESID 44 (H): HA 4.979 4.979 5.028 -0.049 RESID 44 (H): CA 54.773 54.773 54.715 0.058 RESID 44 (H): CB 31.867 31.867 31.152 0.715 RESID 44 (H): H 6.369 6.369 7.851 -1.482 RESID 45 (A): HA 4.264 4.264 4.301 -0.037 RESID 45 (A): CA 57.581 57.581 55.226 2.355 RESID 45 (A): CB 18.718 18.718 18.303 0.415 RESID 46 (L): N 117.791 117.791 118.019 -0.228 RESID 46 (L): HA 4.420 4.420 4.117 0.303 RESID 46 (L): CA 58.559 58.559 57.640 0.919 RESID 46 (L): CB 41.652 41.652 42.220 -0.568 RESID 46 (L): H 8.807 8.807 7.916 0.891 RESID 47 (K): N 118.822 118.822 118.432 0.390 RESID 47 (K): HA 4.200 4.200 3.840 0.360 RESID 47 (K): CA 58.352 58.352 58.672 -0.320 RESID 47 (K): CB 32.994 32.994 31.407 1.587 RESID 47 (K): H 7.589 7.589 7.305 0.284 RESID 48 (A): N 122.769 122.769 121.514 1.255 RESID 48 (A): HA 3.575 3.575 3.601 -0.026 RESID 48 (A): CA 55.102 55.102 55.024 0.078 RESID 48 (A): CB 18.239 18.239 18.010 0.229 RESID 48 (A): H 8.736 8.736 8.180 0.556 RESID 49 (M): N 116.936 116.936 117.402 -0.466 RESID 49 (M): HA 4.169 4.169 4.177 -0.008 RESID 49 (M): CA 58.869 58.869 57.742 1.127 RESID 49 (M): CB 32.511 32.511 32.079 0.432 RESID 49 (M): H 8.000 8.000 7.633 0.367 RESID 50 (A): N 123.686 123.686 122.451 1.235 RESID 50 (A): HA 4.401 4.401 4.104 0.297 RESID 50 (A): CA 55.265 55.265 55.139 0.126 RESID 50 (A): CB 18.320 18.320 18.043 0.277 RESID 50 (A): H 7.389 7.389 7.842 -0.453 RESID 51 (V): N 118.885 118.885 118.376 0.509 RESID 51 (V): HA 3.437 3.437 3.652 -0.215 RESID 51 (V): CA 66.975 66.975 66.053 0.922 RESID 51 (V): CB 31.268 31.268 31.598 -0.330 RESID 51 (V): H 7.981 7.981 7.893 0.088 RESID 52 (A): N 121.555 121.555 122.674 -1.119 RESID 52 (A): HA 3.990 3.990 3.899 0.091 RESID 52 (A): CA 56.056 56.056 55.153 0.903 RESID 52 (A): CB 18.099 18.099 18.024 0.075 RESID 52 (A): H 8.499 8.499 7.942 0.557 RESID 53 (A): N 121.958 121.958 120.474 1.484 RESID 53 (A): HA 4.346 4.346 3.950 0.396 RESID 53 (A): CA 55.454 55.454 54.985 0.469 RESID 53 (A): CB 18.079 18.079 18.293 -0.214 RESID 53 (A): H 8.238 8.238 8.058 0.180 RESID 54 (Q): N 118.520 118.520 118.251 0.269 RESID 54 (Q): HA 4.157 4.157 4.152 0.005 RESID 54 (Q): CA 59.303 59.303 58.736 0.567 RESID 54 (Q): CB 28.684 28.684 28.555 0.129 RESID 54 (Q): H 7.914 7.914 7.721 0.193 RESID 55 (V): N 121.643 121.643 120.822 0.821 RESID 55 (V): HA 3.673 3.673 3.978 -0.305 RESID 55 (V): CA 67.521 67.521 66.894 0.627 RESID 55 (V): CB 31.569 31.569 31.278 0.291 RESID 55 (V): H 8.915 8.915 8.659 0.256 RESID 56 (H): N 120.993 120.993 119.220 1.773 RESID 56 (H): HA 4.314 4.314 4.690 -0.376 RESID 56 (H): CA 60.994 60.994 58.972 2.022 RESID 56 (H): CB 30.226 30.226 29.925 0.301 RESID 56 (H): H 8.328 8.328 8.359 -0.031 RESID 57 (R): N 119.241 119.241 118.017 1.224 RESID 57 (R): HA 3.963 3.963 4.218 -0.255 RESID 57 (R): CA 59.269 59.269 58.572 0.697 RESID 57 (R): CB 30.220 30.220 29.940 0.280 RESID 57 (R): H 7.849 7.849 7.820 0.029 RESID 58 (E): N 116.079 116.079 118.879 -2.800 RESID 58 (E): HA 3.944 3.944 4.194 -0.250 RESID 58 (E): CA 58.351 58.351 58.509 -0.158 RESID 58 (E): CB 30.571 30.571 30.619 -0.048 RESID 58 (E): H 7.874 7.874 8.246 -0.372 RESID 59 (Y): N 112.274 112.274 116.700 -4.426 RESID 59 (Y): HA 4.686 4.686 4.563 0.123 RESID 59 (Y): CA 58.616 58.616 58.184 0.432 RESID 59 (Y): CB 40.589 40.589 38.241 2.348 RESID 59 (Y): H 8.303 8.303 8.284 0.019 RESID 60 (Q): N 115.629 115.629 115.546 0.083 RESID 60 (Q): HA 3.481 3.481 4.277 -0.796 RESID 60 (Q): CA 57.418 57.418 56.681 0.737 RESID 60 (Q): CB 25.628 25.628 26.941 -1.313 RESID 60 (Q): H 8.382 8.382 7.883 0.499 RESID 61 (V): N 114.547 114.547 116.868 -2.321 RESID 61 (V): HA 4.347 4.347 4.150 0.197 RESID 61 (V): CA 60.118 60.118 60.301 -0.183 RESID 61 (V): CB 35.547 35.547 35.035 0.512 RESID 61 (V): H 6.532 6.532 7.939 -1.407 RESID 62 (E): N 125.938 125.938 128.671 -2.733 RESID 62 (E): HA 4.270 4.270 3.433 0.837 RESID 62 (E): CA 55.857 55.857 56.911 -1.054 RESID 62 (E): CB 30.334 30.334 29.993 0.341 RESID 62 (E): H 8.741 8.741 8.305 0.436 RESID 63 (L): N 127.837 127.837 128.775 -0.938 RESID 63 (L): HA 4.845 4.845 4.826 0.019 RESID 63 (L): CA 50.751 50.751 50.609 0.141 RESID 63 (L): CB 43.313 43.313 43.003 0.310 RESID 63 (L): H 8.939 8.939 8.224 0.715 RESID 64 (P): HA 4.446 4.446 4.511 -0.065 RESID 64 (P): CA 62.060 62.060 61.801 0.259 RESID 64 (P): CB 32.346 32.346 33.050 -0.704 RESID 65 (L): N 126.325 126.325 122.970 3.355 RESID 65 (L): HA 3.772 3.772 3.903 -0.131 RESID 65 (L): CA 58.426 58.426 57.704 0.722 RESID 65 (L): CB 40.688 40.688 42.102 -1.414 RESID 65 (L): H 8.746 8.746 8.917 -0.171 RESID 66 (K): N 114.157 114.157 118.677 -4.520 RESID 66 (K): HA 3.999 3.999 3.971 0.028 RESID 66 (K): CA 59.383 59.383 59.584 -0.201 RESID 66 (K): CB 32.166 32.166 31.783 0.383 RESID 66 (K): H 8.551 8.551 8.068 0.483 RESID 67 (V): N 119.827 119.827 119.254 0.573 RESID 67 (V): HA 3.611 3.611 3.467 0.144 RESID 67 (V): CA 65.655 65.655 65.864 -0.209 RESID 67 (V): CB 31.425 31.425 31.205 0.220 RESID 67 (V): H 7.190 7.190 7.505 -0.315 RESID 68 (L): N 120.867 120.867 121.405 -0.538 RESID 68 (L): HA 3.922 3.922 3.863 0.059 RESID 68 (L): CA 58.322 58.322 57.784 0.538 RESID 68 (L): CB 41.911 41.911 41.171 0.740 RESID 68 (L): H 6.936 6.936 7.205 -0.269 RESID 69 (F): N 112.682 112.682 116.772 -4.090 RESID 69 (F): HA 4.265 4.265 4.606 -0.341 RESID 69 (F): CA 60.265 60.265 59.391 0.875 RESID 69 (F): CB 38.725 38.725 38.457 0.268 RESID 69 (F): H 8.201 8.201 8.385 -0.184 RESID 70 (A): N 118.803 118.803 121.333 -2.530 RESID 70 (A): HA 4.302 4.302 3.822 0.480 RESID 70 (A): CA 54.025 54.025 53.238 0.787 RESID 70 (A): CB 19.656 19.656 19.089 0.567 RESID 70 (A): H 7.448 7.448 7.022 0.426 RESID 71 (Q): N 116.280 116.280 115.330 0.950 RESID 71 (Q): HA 4.848 4.848 4.747 0.101 RESID 71 (Q): CA 53.120 53.120 52.387 0.733 RESID 71 (Q): CB 29.026 29.026 29.917 -0.891 RESID 71 (Q): H 7.561 7.561 7.745 -0.184 RESID 72 (P): HA 4.989 4.989 4.573 0.416 RESID 72 (P): CA 64.307 64.307 63.288 1.019 RESID 72 (P): CB 30.240 30.240 30.509 -0.269 RESID 73 (T): N 109.972 109.972 111.978 -2.006 RESID 73 (T): HA 5.198 5.198 5.223 -0.025 RESID 73 (T): CA 59.292 59.292 59.693 -0.401 RESID 73 (T): CB 72.314 72.314 73.035 -0.721 RESID 73 (T): H 8.303 8.303 8.224 0.079 RESID 74 (I): N 125.105 125.105 123.857 1.248 RESID 74 (I): HA 3.061 3.061 3.438 -0.377 RESID 74 (I): CA 66.019 66.019 64.176 1.843 RESID 74 (I): CB 37.443 37.443 36.817 0.626 RESID 74 (I): H 9.908 9.908 9.067 0.841 RESID 75 (K): N 119.445 119.445 121.165 -1.720 RESID 75 (K): HA 3.797 3.797 3.843 -0.046 RESID 75 (K): CA 60.205 60.205 60.345 -0.140 RESID 75 (K): CB 33.098 33.098 32.089 1.009 RESID 75 (K): H 9.024 9.024 7.828 1.196 RESID 76 (A): N 119.581 119.581 121.606 -2.025 RESID 76 (A): HA 4.216 4.216 4.328 -0.112 RESID 76 (A): CA 54.809 54.809 54.821 -0.012 RESID 76 (A): CB 19.422 19.422 18.188 1.234 RESID 76 (A): H 7.621 7.621 8.263 -0.642 RESID 77 (L): N 121.833 121.833 118.900 2.933 RESID 77 (L): HA 4.097 4.097 3.968 0.129 RESID 77 (L): CA 57.612 57.612 57.531 0.081 RESID 77 (L): CB 42.192 42.192 41.376 0.816 RESID 77 (L): H 8.915 8.915 7.954 0.961 RESID 78 (A): N 120.481 120.481 122.129 -1.648 RESID 78 (A): HA 3.751 3.751 3.871 -0.120 RESID 78 (A): CA 55.117 55.117 55.543 -0.426 RESID 78 (A): CB 19.603 19.603 18.072 1.531 RESID 78 (A): H 9.393 9.393 8.733 0.660 RESID 79 (Q): N 117.799 117.799 117.295 0.504 RESID 79 (Q): HA 4.069 4.069 4.059 0.010 RESID 79 (Q): CA 58.790 58.790 58.391 0.400 RESID 79 (Q): CB 28.256 28.256 28.634 -0.378 RESID 79 (Q): H 7.179 7.179 8.201 -1.022 RESID 80 (Y): N 121.754 121.754 122.557 -0.803 RESID 80 (Y): HA 3.982 3.982 4.125 -0.143 RESID 80 (Y): CA 61.965 61.965 61.566 0.400 RESID 80 (Y): CB 38.227 38.227 38.859 -0.632 RESID 80 (Y): H 7.716 7.716 7.935 -0.219 RESID 81 (V): N 117.864 117.864 118.939 -1.075 RESID 81 (V): HA 3.264 3.264 3.402 -0.138 RESID 81 (V): CA 66.719 66.719 66.360 0.359 RESID 81 (V): CB 32.032 32.032 31.639 0.393 RESID 81 (V): H 8.536 8.536 8.803 -0.267 RESID 82 (A): N 121.044 121.044 121.944 -0.900 RESID 82 (A): HA 3.931 3.931 4.136 -0.205 RESID 82 (A): CA 55.130 55.130 55.092 0.038 RESID 82 (A): CB 18.588 18.588 18.504 0.084 RESID 82 (A): H 8.420 8.420 8.257 0.163 RESID 83 (T): N 109.020 109.020 112.005 -2.985 RESID 83 (T): HA 4.081 4.081 4.147 -0.066 RESID 83 (T): CA 64.388 64.388 65.331 -0.943 RESID 83 (T): CB 69.529 69.529 68.764 0.765 RESID 83 (T): H 7.558 7.558 7.632 -0.074 RESID 84 (R): N 119.856 119.856 120.938 -1.082 RESID 84 (R): HA 4.199 4.199 4.182 0.017 RESID 84 (R): CA 56.279 56.279 59.024 -2.745 RESID 84 (R): CB 30.866 30.866 30.334 0.532 RESID 84 (R): H 7.368 7.368 7.491 -0.123 RESID 85 (S): N 114.607 114.607 113.996 0.611 RESID 85 (S): HA 4.301 4.301 4.292 0.009 RESID 85 (S): CA 58.927 58.927 57.382 1.545 RESID 85 (S): CB 63.778 63.778 62.172 1.606 RESID 85 (S): H 7.783 7.783 8.199 -0.416 RESID 86 (H): HA 4.608 4.608 4.590 0.018 RESID 86 (H): CA 56.102 56.102 56.291 -0.189 RESID 86 (H): CB 30.233 30.233 30.384 -0.151 RESID 87 (H): N 125.453 125.453 120.994 4.459 RESID 87 (H): HA 4.421 4.421 4.594 -0.173 RESID 87 (H): CA 57.381 57.381 55.893 1.488 RESID 87 (H): CB 30.430 30.430 31.179 -0.749 RESID 87 (H): H 8.102 8.102 8.573 -0.471 N HA C CA CB H RESID 4 (T): -1.144 -0.146 ----- 0.308 0.330 0.075 RESID 5 (E): -2.594 0.015 ----- -0.356 0.408 -0.239 RESID 6 (A): 1.049 0.040 ----- 0.082 0.438 0.566 RESID 7 (Q): -2.397 0.062 ----- 0.112 0.085 0.111 RESID 8 (Y): -1.651 0.047 ----- 0.530 -0.733 -0.255 RESID 9 (V): 0.992 -0.166 ----- 1.001 0.316 -0.696 RESID 10 (A): 1.264 0.054 ----- 0.094 -0.583 0.072 RESID 11 (P): ----- -0.111 ----- 0.777 0.044 ----- RESID 12 (T): 2.393 0.039 ----- 0.381 0.564 0.640 RESID 13 (N): -4.210 -0.189 ----- -0.366 -1.781 -0.772 RESID 14 (A): ----- 0.045 ----- 0.709 0.485 ----- RESID 15 (V): 2.247 0.434 ----- -0.358 -0.129 0.060 RESID 16 (E): -2.192 -0.296 ----- -0.327 1.806 0.397 RESID 17 (S): -1.170 -0.062 ----- 0.914 -0.329 0.000 RESID 18 (K): 3.321 0.087 ----- -0.880 -2.644 0.584 RESID 19 (L): -1.743 -0.032 ----- -0.042 0.705 0.651 RESID 20 (A): 0.850 0.155 ----- 0.887 -1.091 0.128 RESID 21 (E): 0.149 -0.177 ----- 0.667 0.263 0.228 RESID 22 (I): 1.007 -0.209 ----- 3.031 1.676 0.794 RESID 23 (W): 0.359 -0.165 ----- 1.293 0.570 1.222 RESID 24 (E): -0.627 0.145 ----- 0.914 0.068 1.034 RESID 25 (R): 1.480 0.106 ----- 0.200 0.108 0.317 RESID 26 (V): 1.649 -0.353 ----- 1.979 -0.116 0.768 RESID 27 (L): -2.937 -0.023 ----- -0.811 0.283 0.445 RESID 28 (G): 1.100 ----- ----- 1.337 ----- -0.189 RESID 29 (V): 0.513 -0.269 ----- 0.320 1.133 -0.352 RESID 30 (S): -0.303 -0.165 ----- -0.673 1.449 -0.249 RESID 31 (G): -0.950 ----- ----- 1.552 ----- -0.338 RESID 32 (I): -1.431 -0.456 ----- 3.311 1.523 0.331 RESID 33 (G): 1.105 ----- ----- 0.520 ----- 0.262 RESID 34 (I): -10.294 0.208 ----- 0.353 -0.062 -0.017 RESID 35 (L): 3.878 0.112 ----- -0.301 0.636 0.557 RESID 36 (D): -1.004 -0.199 ----- 0.706 -0.998 -0.392 RESID 37 (N): -2.050 -0.060 ----- -0.021 0.753 0.512 RESID 38 (F): -2.199 -0.428 ----- 0.054 2.210 0.673 RESID 39 (F): -2.683 -0.612 ----- -0.247 -0.324 -0.268 RESID 40 (Q): -0.199 0.193 ----- -0.649 0.875 -0.041 RESID 41 (I): -7.168 0.559 ----- 0.065 1.807 -0.371 RESID 42 (G): -1.062 ----- ----- -0.734 ----- -0.243 RESID 43 (G): -0.288 ----- ----- 1.139 ----- 0.453 RESID 44 (H): -4.883 -0.049 ----- 0.058 0.715 -1.482 RESID 45 (A): ----- -0.037 ----- 2.355 0.415 ----- RESID 46 (L): -0.228 0.303 ----- 0.919 -0.568 0.891 RESID 47 (K): 0.390 0.360 ----- -0.320 1.587 0.284 RESID 48 (A): 1.255 -0.026 ----- 0.078 0.229 0.556 RESID 49 (M): -0.466 -0.008 ----- 1.127 0.432 0.367 RESID 50 (A): 1.235 0.297 ----- 0.126 0.277 -0.453 RESID 51 (V): 0.509 -0.215 ----- 0.922 -0.330 0.088 RESID 52 (A): -1.119 0.091 ----- 0.903 0.075 0.557 RESID 53 (A): 1.484 0.396 ----- 0.469 -0.214 0.180 RESID 54 (Q): 0.269 0.005 ----- 0.567 0.129 0.193 RESID 55 (V): 0.821 -0.305 ----- 0.627 0.291 0.256 RESID 56 (H): 1.773 -0.376 ----- 2.022 0.301 -0.031 RESID 57 (R): 1.224 -0.255 ----- 0.697 0.280 0.029 RESID 58 (E): -2.800 -0.250 ----- -0.158 -0.048 -0.372 RESID 59 (Y): -4.426 0.123 ----- 0.432 2.348 0.019 RESID 60 (Q): 0.083 -0.796 ----- 0.737 -1.313 0.499 RESID 61 (V): -2.321 0.197 ----- -0.183 0.512 -1.407 RESID 62 (E): -2.733 0.837 ----- -1.054 0.341 0.436 RESID 63 (L): -0.938 0.019 ----- 0.141 0.310 0.715 RESID 64 (P): ----- -0.065 ----- 0.259 -0.704 ----- RESID 65 (L): 3.355 -0.131 ----- 0.722 -1.414 -0.171 RESID 66 (K): -4.520 0.028 ----- -0.201 0.383 0.483 RESID 67 (V): 0.573 0.144 ----- -0.209 0.220 -0.315 RESID 68 (L): -0.538 0.059 ----- 0.538 0.740 -0.269 RESID 69 (F): -4.090 -0.341 ----- 0.875 0.268 -0.184 RESID 70 (A): -2.530 0.480 ----- 0.787 0.567 0.426 RESID 71 (Q): 0.950 0.101 ----- 0.733 -0.891 -0.184 RESID 72 (P): ----- 0.416 ----- 1.019 -0.269 ----- RESID 73 (T): -2.006 -0.025 ----- -0.401 -0.721 0.079 RESID 74 (I): 1.248 -0.377 ----- 1.843 0.626 0.841 RESID 75 (K): -1.720 -0.046 ----- -0.140 1.009 1.196 RESID 76 (A): -2.025 -0.112 ----- -0.012 1.234 -0.642 RESID 77 (L): 2.933 0.129 ----- 0.081 0.816 0.961 RESID 78 (A): -1.648 -0.120 ----- -0.426 1.531 0.660 RESID 79 (Q): 0.504 0.010 ----- 0.400 -0.378 -1.022 RESID 80 (Y): -0.803 -0.143 ----- 0.400 -0.632 -0.219 RESID 81 (V): -1.075 -0.138 ----- 0.359 0.393 -0.267 RESID 82 (A): -0.900 -0.205 ----- 0.038 0.084 0.163 RESID 83 (T): -2.985 -0.066 ----- -0.943 0.765 -0.074 RESID 84 (R): -1.082 0.017 ----- -2.745 0.532 -0.123 RESID 85 (S): 0.611 0.009 ----- 1.545 1.606 -0.416 RESID 86 (H): ----- 0.018 ----- -0.189 -0.151 ----- RESID 87 (H): 4.459 -0.173 ----- 1.488 -0.749 -0.471 DATA CS_STAT_INFO N RMS: 2.461 ppm Count: 78 Average Difference: 0.629 +/- 2.395 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 90 Average Difference: 0.043 +/- 0.330 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: 0.967 ppm Count: 85 Average Difference: -0.397 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 0.901 ppm Count: 80 Average Difference: -0.255 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 78 Average Difference: -0.106 +/- 0.532 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.507 -0.347 RESID 3 (V): CA 63.130 63.130 60.891 2.239 RESID 3 (V): CB 32.605 32.605 34.250 -1.645 RESID 4 (T): N 117.074 117.074 119.952 -2.878 RESID 4 (T): HA 4.454 4.454 4.279 0.175 RESID 4 (T): CA 61.454 61.454 63.079 -1.625 RESID 4 (T): CB 70.203 70.203 69.361 0.842 RESID 4 (T): H 8.269 8.269 8.177 0.092 RESID 5 (E): N 122.628 122.628 119.377 3.251 RESID 5 (E): HA 4.305 4.305 3.949 0.356 RESID 5 (E): CA 56.689 56.689 56.733 -0.044 RESID 5 (E): CB 30.297 30.297 29.368 0.929 RESID 5 (E): H 8.465 8.465 8.791 -0.326 RESID 6 (A): N 124.915 124.915 121.590 3.325 RESID 6 (A): HA 4.301 4.301 4.127 0.174 RESID 6 (A): CA 52.392 52.392 53.095 -0.703 RESID 6 (A): CB 19.520 19.520 19.461 0.059 RESID 6 (A): H 8.333 8.333 7.280 1.053 RESID 7 (Q): N 120.476 120.476 122.646 -2.170 RESID 7 (Q): HA 4.275 4.275 4.307 -0.032 RESID 7 (Q): CA 55.512 55.512 55.848 -0.336 RESID 7 (Q): CB 29.495 29.495 29.611 -0.116 RESID 7 (Q): H 8.340 8.340 8.186 0.154 RESID 8 (Y): N 124.499 124.499 121.466 3.033 RESID 8 (Y): HA 4.386 4.386 4.276 0.110 RESID 8 (Y): CA 60.233 60.233 59.460 0.773 RESID 8 (Y): CB 38.173 38.173 38.747 -0.574 RESID 8 (Y): H 8.506 8.506 8.409 0.097 RESID 9 (V): N 130.011 130.011 128.755 1.256 RESID 9 (V): HA 3.748 3.748 3.836 -0.088 RESID 9 (V): CA 61.317 61.317 60.503 0.814 RESID 9 (V): CB 34.738 34.738 34.937 -0.199 RESID 9 (V): H 6.756 6.756 8.196 -1.440 RESID 10 (A): N 130.264 130.264 128.413 1.851 RESID 10 (A): HA 4.172 4.172 4.241 -0.069 RESID 10 (A): CA 50.602 50.602 50.498 0.104 RESID 10 (A): CB 17.676 17.676 18.302 -0.626 RESID 10 (A): H 8.125 8.125 7.950 0.175 RESID 11 (P): HA 4.186 4.186 4.200 -0.014 RESID 11 (P): CA 63.808 63.808 63.120 0.688 RESID 11 (P): CB 32.674 32.674 32.461 0.213 RESID 12 (T): N 113.591 113.591 110.207 3.384 RESID 12 (T): HA 4.469 4.469 4.348 0.121 RESID 12 (T): CA 61.950 61.950 61.248 0.702 RESID 12 (T): CB 71.622 71.622 69.881 1.741 RESID 12 (T): H 9.701 9.701 8.924 0.777 RESID 13 (N): N 116.088 116.088 120.537 -4.449 RESID 13 (N): HA 4.771 4.771 4.837 -0.066 RESID 13 (N): CA 51.947 51.947 51.659 0.288 RESID 13 (N): CB 39.736 39.736 40.594 -0.858 RESID 13 (N): H 7.423 7.423 8.023 -0.600 RESID 14 (A): HA 4.136 4.136 4.036 0.100 RESID 14 (A): CA 55.484 55.484 54.859 0.625 RESID 14 (A): CB 19.020 19.020 18.436 0.584 RESID 15 (V): N 120.332 120.332 118.701 1.631 RESID 15 (V): HA 4.191 4.191 3.787 0.404 RESID 15 (V): CA 65.158 65.158 65.917 -0.759 RESID 15 (V): CB 31.513 31.513 31.761 -0.248 RESID 15 (V): H 7.938 7.938 7.956 -0.018 RESID 16 (E): N 118.751 118.751 120.499 -1.748 RESID 16 (E): HA 3.550 3.550 3.812 -0.262 RESID 16 (E): CA 59.495 59.495 59.547 -0.052 RESID 16 (E): CB 30.851 30.851 29.013 1.838 RESID 16 (E): H 8.470 8.470 7.790 0.680 RESID 17 (S): N 112.637 112.637 113.776 -1.139 RESID 17 (S): HA 3.968 3.968 4.082 -0.114 RESID 17 (S): CA 62.523 62.523 61.874 0.648 RESID 17 (S): CB 62.669 62.669 62.944 -0.275 RESID 17 (S): H 8.386 8.386 7.927 0.459 RESID 18 (K): N 124.394 124.394 121.051 3.343 RESID 18 (K): HA 4.287 4.287 4.186 0.101 RESID 18 (K): CA 57.421 57.421 58.636 -1.215 RESID 18 (K): CB 30.018 30.018 32.291 -2.273 RESID 18 (K): H 8.104 8.104 7.379 0.725 RESID 19 (L): N 118.589 118.589 120.041 -1.452 RESID 19 (L): HA 4.027 4.027 4.028 -0.001 RESID 19 (L): CA 58.178 58.178 58.365 -0.187 RESID 19 (L): CB 42.135 42.135 41.435 0.700 RESID 19 (L): H 8.742 8.742 7.800 0.942 RESID 20 (A): N 121.037 121.037 121.192 -0.155 RESID 20 (A): HA 3.775 3.775 3.695 0.080 RESID 20 (A): CA 56.194 56.194 55.143 1.051 RESID 20 (A): CB 16.862 16.862 17.915 -1.053 RESID 20 (A): H 8.199 8.199 8.064 0.135 RESID 21 (E): N 118.948 118.948 119.162 -0.214 RESID 21 (E): HA 4.129 4.129 4.082 0.047 RESID 21 (E): CA 59.788 59.788 59.378 0.410 RESID 21 (E): CB 29.887 29.887 29.688 0.199 RESID 21 (E): H 7.716 7.716 7.555 0.161 RESID 22 (I): N 120.355 120.355 119.335 1.020 RESID 22 (I): HA 3.780 3.780 3.974 -0.194 RESID 22 (I): CA 65.850 65.850 62.891 2.959 RESID 22 (I): CB 38.677 38.677 36.733 1.944 RESID 22 (I): H 8.409 8.409 7.600 0.809 RESID 23 (W): N 120.272 120.272 120.601 -0.329 RESID 23 (W): HA 4.191 4.191 4.388 -0.197 RESID 23 (W): CA 61.819 61.819 61.024 0.795 RESID 23 (W): CB 29.177 29.177 28.391 0.786 RESID 23 (W): H 9.551 9.551 8.501 1.050 RESID 24 (E): N 119.281 119.281 118.886 0.395 RESID 24 (E): HA 4.210 4.210 4.123 0.087 RESID 24 (E): CA 60.695 60.695 59.661 1.034 RESID 24 (E): CB 29.397 29.397 29.389 0.008 RESID 24 (E): H 9.039 9.039 8.352 0.687 RESID 25 (R): N 119.408 119.408 118.483 0.925 RESID 25 (R): HA 4.205 4.205 4.200 0.005 RESID 25 (R): CA 59.015 59.015 57.782 1.233 RESID 25 (R): CB 30.246 30.246 30.262 -0.016 RESID 25 (R): H 8.060 8.060 7.636 0.424 RESID 26 (V): N 119.220 119.220 119.013 0.207 RESID 26 (V): HA 3.782 3.782 3.780 0.002 RESID 26 (V): CA 65.845 65.845 65.810 0.035 RESID 26 (V): CB 32.717 32.717 32.016 0.701 RESID 26 (V): H 8.475 8.475 8.084 0.391 RESID 27 (L): N 116.095 116.095 115.781 0.314 RESID 27 (L): HA 4.018 4.018 4.056 -0.038 RESID 27 (L): CA 55.757 55.757 55.834 -0.077 RESID 27 (L): CB 42.504 42.504 42.278 0.226 RESID 27 (L): H 9.005 9.005 8.178 0.827 RESID 28 (G): N 108.722 108.722 107.355 1.367 RESID 28 (G): CA 46.721 46.721 45.522 1.199 RESID 28 (G): H 8.056 8.056 7.773 0.283 RESID 29 (V): N 115.103 115.103 114.922 0.181 RESID 29 (V): HA 4.457 4.457 4.768 -0.311 RESID 29 (V): CA 59.845 59.845 59.575 0.270 RESID 29 (V): CB 35.477 35.477 34.645 0.832 RESID 29 (V): H 7.044 7.044 7.605 -0.561 RESID 30 (S): N 115.417 115.417 115.415 0.002 RESID 30 (S): HA 4.683 4.683 4.604 0.079 RESID 30 (S): CA 56.970 56.970 57.181 -0.211 RESID 30 (S): CB 65.294 65.294 64.241 1.053 RESID 30 (S): H 8.151 8.151 8.280 -0.129 RESID 31 (G): N 112.008 112.008 113.904 -1.896 RESID 31 (G): CA 46.545 46.545 44.812 1.733 RESID 31 (G): H 8.573 8.573 8.975 -0.402 RESID 32 (I): N 121.204 121.204 122.636 -1.432 RESID 32 (I): HA 3.898 3.898 4.266 -0.368 RESID 32 (I): CA 63.126 63.126 59.978 3.148 RESID 32 (I): CB 38.993 38.993 36.603 2.390 RESID 32 (I): H 8.241 8.241 8.407 -0.166 RESID 33 (G): N 115.038 115.038 114.455 0.583 RESID 33 (G): CA 44.330 44.330 43.401 0.929 RESID 33 (G): H 8.760 8.760 8.400 0.360 RESID 34 (I): N 110.067 110.067 116.995 -6.928 RESID 34 (I): HA 4.017 4.017 3.893 0.124 RESID 34 (I): CA 64.500 64.500 64.225 0.275 RESID 34 (I): CB 37.731 37.731 38.191 -0.460 RESID 34 (I): H 8.566 8.566 8.396 0.170 RESID 35 (L): N 117.052 117.052 114.314 2.738 RESID 35 (L): HA 4.692 4.692 4.607 0.085 RESID 35 (L): CA 53.247 53.247 53.697 -0.450 RESID 35 (L): CB 42.094 42.094 41.296 0.798 RESID 35 (L): H 8.191 8.191 7.864 0.327 RESID 36 (D): N 121.535 121.535 123.137 -1.602 RESID 36 (D): HA 4.387 4.387 4.571 -0.184 RESID 36 (D): CA 55.244 55.244 56.019 -0.775 RESID 36 (D): CB 41.170 41.170 41.625 -0.455 RESID 36 (D): H 7.098 7.098 7.463 -0.365 RESID 37 (N): N 123.266 123.266 122.544 0.722 RESID 37 (N): HA 4.954 4.954 5.335 -0.381 RESID 37 (N): CA 53.319 53.319 53.363 -0.044 RESID 37 (N): CB 39.610 39.610 39.627 -0.017 RESID 37 (N): H 9.116 9.116 8.609 0.507 RESID 38 (F): N 126.469 126.469 126.461 0.008 RESID 38 (F): HA 3.393 3.393 3.815 -0.422 RESID 38 (F): CA 61.965 61.965 62.380 -0.416 RESID 38 (F): CB 40.851 40.851 38.888 1.964 RESID 38 (F): H 9.344 9.344 8.766 0.578 RESID 39 (F): N 112.189 112.189 115.038 -2.849 RESID 39 (F): HA 3.933 3.933 4.610 -0.677 RESID 39 (F): CA 59.682 59.682 60.755 -1.073 RESID 39 (F): CB 38.040 38.040 38.457 -0.417 RESID 39 (F): H 8.052 8.052 8.262 -0.210 RESID 40 (Q): N 119.928 119.928 119.286 0.642 RESID 40 (Q): HA 4.392 4.392 4.204 0.188 RESID 40 (Q): CA 57.191 57.191 58.186 -0.995 RESID 40 (Q): CB 29.466 29.466 28.280 1.186 RESID 40 (Q): H 8.297 8.297 7.994 0.303 RESID 41 (I): N 110.997 110.997 118.713 -7.716 RESID 41 (I): HA 4.493 4.493 4.107 0.386 RESID 41 (I): CA 61.348 61.348 61.558 -0.210 RESID 41 (I): CB 37.882 37.882 38.127 -0.245 RESID 41 (I): H 7.133 7.133 7.286 -0.153 RESID 42 (G): N 106.355 106.355 107.772 -1.417 RESID 42 (G): CA 44.679 44.679 44.904 -0.224 RESID 42 (G): H 7.433 7.433 7.768 -0.335 RESID 43 (G): N 107.808 107.808 108.532 -0.724 RESID 43 (G): CA 45.389 45.389 44.214 1.175 RESID 43 (G): H 7.826 7.826 7.285 0.541 RESID 44 (H): N 112.337 112.337 119.363 -7.026 RESID 44 (H): HA 4.979 4.979 5.034 -0.055 RESID 44 (H): CA 54.773 54.773 53.701 1.072 RESID 44 (H): CB 31.867 31.867 31.790 0.077 RESID 44 (H): H 6.369 6.369 7.307 -0.938 RESID 45 (A): HA 4.264 4.264 4.126 0.138 RESID 45 (A): CA 57.581 57.581 55.545 2.036 RESID 45 (A): CB 18.718 18.718 18.265 0.453 RESID 46 (L): N 117.791 117.791 118.459 -0.668 RESID 46 (L): HA 4.420 4.420 4.088 0.332 RESID 46 (L): CA 58.559 58.559 58.233 0.326 RESID 46 (L): CB 41.652 41.652 42.044 -0.392 RESID 46 (L): H 8.807 8.807 8.422 0.385 RESID 47 (K): N 118.822 118.822 118.027 0.795 RESID 47 (K): HA 4.200 4.200 3.897 0.303 RESID 47 (K): CA 58.352 58.352 58.326 0.026 RESID 47 (K): CB 32.994 32.994 31.296 1.698 RESID 47 (K): H 7.589 7.589 7.230 0.359 RESID 48 (A): N 122.769 122.769 122.932 -0.163 RESID 48 (A): HA 3.575 3.575 3.568 0.007 RESID 48 (A): CA 55.102 55.102 54.941 0.161 RESID 48 (A): CB 18.239 18.239 17.961 0.278 RESID 48 (A): H 8.736 8.736 8.327 0.409 RESID 49 (M): N 116.936 116.936 116.609 0.327 RESID 49 (M): HA 4.169 4.169 3.974 0.195 RESID 49 (M): CA 58.869 58.869 58.709 0.160 RESID 49 (M): CB 32.511 32.511 31.781 0.730 RESID 49 (M): H 8.000 8.000 8.219 -0.219 RESID 50 (A): N 123.686 123.686 121.252 2.434 RESID 50 (A): HA 4.401 4.401 4.100 0.301 RESID 50 (A): CA 55.265 55.265 54.931 0.334 RESID 50 (A): CB 18.320 18.320 17.875 0.445 RESID 50 (A): H 7.389 7.389 7.448 -0.059 RESID 51 (V): N 118.885 118.885 119.133 -0.248 RESID 51 (V): HA 3.437 3.437 3.557 -0.120 RESID 51 (V): CA 66.975 66.975 66.181 0.794 RESID 51 (V): CB 31.268 31.268 31.301 -0.033 RESID 51 (V): H 7.981 7.981 7.380 0.601 RESID 52 (A): N 121.555 121.555 121.474 0.081 RESID 52 (A): HA 3.990 3.990 3.900 0.090 RESID 52 (A): CA 56.056 56.056 54.940 1.116 RESID 52 (A): CB 18.099 18.099 18.034 0.065 RESID 52 (A): H 8.499 8.499 8.143 0.356 RESID 53 (A): N 121.958 121.958 121.398 0.560 RESID 53 (A): HA 4.346 4.346 4.079 0.267 RESID 53 (A): CA 55.454 55.454 54.997 0.457 RESID 53 (A): CB 18.079 18.079 18.233 -0.154 RESID 53 (A): H 8.238 8.238 7.644 0.594 RESID 54 (Q): N 118.520 118.520 118.410 0.110 RESID 54 (Q): HA 4.157 4.157 4.068 0.089 RESID 54 (Q): CA 59.303 59.303 58.869 0.434 RESID 54 (Q): CB 28.684 28.684 28.923 -0.239 RESID 54 (Q): H 7.914 7.914 7.705 0.209 RESID 55 (V): N 121.643 121.643 120.956 0.687 RESID 55 (V): HA 3.673 3.673 3.903 -0.230 RESID 55 (V): CA 67.521 67.521 67.127 0.394 RESID 55 (V): CB 31.569 31.569 31.893 -0.324 RESID 55 (V): H 8.915 8.915 8.701 0.214 RESID 56 (H): N 120.993 120.993 119.663 1.330 RESID 56 (H): HA 4.314 4.314 4.696 -0.382 RESID 56 (H): CA 60.994 60.994 58.959 2.035 RESID 56 (H): CB 30.226 30.226 29.883 0.343 RESID 56 (H): H 8.328 8.328 8.300 0.028 RESID 57 (R): N 119.241 119.241 117.753 1.488 RESID 57 (R): HA 3.963 3.963 4.246 -0.283 RESID 57 (R): CA 59.269 59.269 58.616 0.653 RESID 57 (R): CB 30.220 30.220 29.911 0.309 RESID 57 (R): H 7.849 7.849 7.859 -0.010 RESID 58 (E): N 116.079 116.079 118.862 -2.783 RESID 58 (E): HA 3.944 3.944 4.175 -0.231 RESID 58 (E): CA 58.351 58.351 58.435 -0.084 RESID 58 (E): CB 30.571 30.571 30.520 0.051 RESID 58 (E): H 7.874 7.874 8.026 -0.152 RESID 59 (Y): N 112.274 112.274 116.725 -4.451 RESID 59 (Y): HA 4.686 4.686 4.517 0.169 RESID 59 (Y): CA 58.616 58.616 58.436 0.180 RESID 59 (Y): CB 40.589 40.589 38.364 2.225 RESID 59 (Y): H 8.303 8.303 8.272 0.031 RESID 60 (Q): N 115.629 115.629 115.437 0.192 RESID 60 (Q): HA 3.481 3.481 4.255 -0.774 RESID 60 (Q): CA 57.418 57.418 56.850 0.568 RESID 60 (Q): CB 25.628 25.628 26.537 -0.909 RESID 60 (Q): H 8.382 8.382 7.857 0.525 RESID 61 (V): N 114.547 114.547 115.406 -0.859 RESID 61 (V): HA 4.347 4.347 4.296 0.051 RESID 61 (V): CA 60.118 60.118 59.514 0.604 RESID 61 (V): CB 35.547 35.547 35.509 0.038 RESID 61 (V): H 6.532 6.532 7.829 -1.297 RESID 62 (E): N 125.938 125.938 127.880 -1.942 RESID 62 (E): HA 4.270 4.270 3.734 0.536 RESID 62 (E): CA 55.857 55.857 56.189 -0.332 RESID 62 (E): CB 30.334 30.334 30.151 0.183 RESID 62 (E): H 8.741 8.741 8.432 0.309 RESID 63 (L): N 127.837 127.837 128.547 -0.710 RESID 63 (L): HA 4.845 4.845 4.897 -0.052 RESID 63 (L): CA 50.751 50.751 50.958 -0.207 RESID 63 (L): CB 43.313 43.313 43.120 0.193 RESID 63 (L): H 8.939 8.939 8.425 0.514 RESID 64 (P): HA 4.446 4.446 4.514 -0.068 RESID 64 (P): CA 62.060 62.060 62.032 0.028 RESID 64 (P): CB 32.346 32.346 32.784 -0.438 RESID 65 (L): N 126.325 126.325 123.274 3.051 RESID 65 (L): HA 3.772 3.772 3.891 -0.119 RESID 65 (L): CA 58.426 58.426 57.824 0.602 RESID 65 (L): CB 40.688 40.688 41.980 -1.292 RESID 65 (L): H 8.746 8.746 8.732 0.014 RESID 66 (K): N 114.157 114.157 118.678 -4.521 RESID 66 (K): HA 3.999 3.999 4.278 -0.279 RESID 66 (K): CA 59.383 59.383 59.782 -0.399 RESID 66 (K): CB 32.166 32.166 32.035 0.131 RESID 66 (K): H 8.551 8.551 8.409 0.142 RESID 67 (V): N 119.827 119.827 119.240 0.587 RESID 67 (V): HA 3.611 3.611 3.586 0.025 RESID 67 (V): CA 65.655 65.655 65.283 0.372 RESID 67 (V): CB 31.425 31.425 30.825 0.600 RESID 67 (V): H 7.190 7.190 7.845 -0.655 RESID 68 (L): N 120.867 120.867 122.419 -1.552 RESID 68 (L): HA 3.922 3.922 3.882 0.040 RESID 68 (L): CA 58.322 58.322 57.819 0.503 RESID 68 (L): CB 41.911 41.911 40.800 1.111 RESID 68 (L): H 6.936 6.936 7.288 -0.352 RESID 69 (F): N 112.682 112.682 117.699 -5.017 RESID 69 (F): HA 4.265 4.265 4.697 -0.432 RESID 69 (F): CA 60.265 60.265 59.851 0.414 RESID 69 (F): CB 38.725 38.725 38.656 0.069 RESID 69 (F): H 8.201 8.201 8.434 -0.233 RESID 70 (A): N 118.803 118.803 121.754 -2.951 RESID 70 (A): HA 4.302 4.302 3.651 0.651 RESID 70 (A): CA 54.025 54.025 53.347 0.678 RESID 70 (A): CB 19.656 19.656 19.093 0.563 RESID 70 (A): H 7.448 7.448 7.077 0.371 RESID 71 (Q): N 116.280 116.280 115.684 0.596 RESID 71 (Q): HA 4.848 4.848 4.758 0.090 RESID 71 (Q): CA 53.120 53.120 52.199 0.921 RESID 71 (Q): CB 29.026 29.026 29.677 -0.651 RESID 71 (Q): H 7.561 7.561 7.937 -0.376 RESID 72 (P): HA 4.989 4.989 4.635 0.354 RESID 72 (P): CA 64.307 64.307 63.094 1.213 RESID 72 (P): CB 30.240 30.240 30.392 -0.152 RESID 73 (T): N 109.972 109.972 111.748 -1.776 RESID 73 (T): HA 5.198 5.198 5.205 -0.007 RESID 73 (T): CA 59.292 59.292 59.608 -0.316 RESID 73 (T): CB 72.314 72.314 72.978 -0.663 RESID 73 (T): H 8.303 8.303 8.172 0.131 RESID 74 (I): N 125.105 125.105 123.685 1.420 RESID 74 (I): HA 3.061 3.061 3.320 -0.259 RESID 74 (I): CA 66.019 66.019 64.067 1.952 RESID 74 (I): CB 37.443 37.443 36.704 0.739 RESID 74 (I): H 9.908 9.908 9.042 0.866 RESID 75 (K): N 119.445 119.445 121.352 -1.907 RESID 75 (K): HA 3.797 3.797 3.843 -0.046 RESID 75 (K): CA 60.205 60.205 60.188 0.017 RESID 75 (K): CB 33.098 33.098 32.113 0.985 RESID 75 (K): H 9.024 9.024 7.948 1.076 RESID 76 (A): N 119.581 119.581 121.167 -1.586 RESID 76 (A): HA 4.216 4.216 4.101 0.115 RESID 76 (A): CA 54.809 54.809 54.855 -0.046 RESID 76 (A): CB 19.422 19.422 18.207 1.215 RESID 76 (A): H 7.621 7.621 8.218 -0.597 RESID 77 (L): N 121.833 121.833 118.947 2.886 RESID 77 (L): HA 4.097 4.097 4.009 0.088 RESID 77 (L): CA 57.612 57.612 57.439 0.173 RESID 77 (L): CB 42.192 42.192 41.352 0.840 RESID 77 (L): H 8.915 8.915 7.988 0.927 RESID 78 (A): N 120.481 120.481 122.485 -2.004 RESID 78 (A): HA 3.751 3.751 3.847 -0.096 RESID 78 (A): CA 55.117 55.117 55.509 -0.392 RESID 78 (A): CB 19.603 19.603 18.232 1.371 RESID 78 (A): H 9.393 9.393 8.666 0.727 RESID 79 (Q): N 117.799 117.799 117.243 0.556 RESID 79 (Q): HA 4.069 4.069 4.023 0.046 RESID 79 (Q): CA 58.790 58.790 58.425 0.365 RESID 79 (Q): CB 28.256 28.256 28.532 -0.276 RESID 79 (Q): H 7.179 7.179 7.817 -0.638 RESID 80 (Y): N 121.754 121.754 122.555 -0.801 RESID 80 (Y): HA 3.982 3.982 4.080 -0.098 RESID 80 (Y): CA 61.965 61.965 61.532 0.432 RESID 80 (Y): CB 38.227 38.227 38.727 -0.500 RESID 80 (Y): H 7.716 7.716 7.999 -0.283 RESID 81 (V): N 117.864 117.864 118.288 -0.424 RESID 81 (V): HA 3.264 3.264 3.366 -0.102 RESID 81 (V): CA 66.719 66.719 65.834 0.885 RESID 81 (V): CB 32.032 32.032 31.577 0.455 RESID 81 (V): H 8.536 8.536 8.588 -0.052 RESID 82 (A): N 121.044 121.044 122.975 -1.931 RESID 82 (A): HA 3.931 3.931 4.043 -0.112 RESID 82 (A): CA 55.130 55.130 54.971 0.159 RESID 82 (A): CB 18.588 18.588 18.480 0.108 RESID 82 (A): H 8.420 8.420 8.120 0.300 RESID 83 (T): N 109.020 109.020 110.574 -1.554 RESID 83 (T): HA 4.081 4.081 4.093 -0.012 RESID 83 (T): CA 64.388 64.388 64.438 -0.050 RESID 83 (T): CB 69.529 69.529 68.587 0.942 RESID 83 (T): H 7.558 7.558 7.888 -0.330 RESID 84 (R): N 119.856 119.856 117.226 2.630 RESID 84 (R): HA 4.199 4.199 4.316 -0.117 RESID 84 (R): CA 56.279 56.279 56.923 -0.645 RESID 84 (R): CB 30.866 30.866 31.375 -0.509 RESID 84 (R): H 7.368 7.368 7.391 -0.023 RESID 85 (S): N 114.607 114.607 112.432 2.175 RESID 85 (S): HA 4.301 4.301 4.341 -0.040 RESID 85 (S): CA 58.927 58.927 59.544 -0.617 RESID 85 (S): CB 63.778 63.778 63.610 0.168 RESID 85 (S): H 7.783 7.783 7.848 -0.065 RESID 86 (H): HA 4.608 4.608 4.903 -0.295 RESID 86 (H): CA 56.102 56.102 54.980 1.122 RESID 86 (H): CB 30.233 30.233 31.910 -1.677 RESID 87 (H): N 125.453 125.453 117.537 7.916 RESID 87 (H): HA 4.421 4.421 4.744 -0.323 RESID 87 (H): CA 57.381 57.381 55.513 1.868 RESID 87 (H): CB 30.430 30.430 32.167 -1.737 RESID 87 (H): H 8.102 8.102 8.635 -0.533 N HA C CA CB H RESID 4 (T): -2.878 0.175 ----- -1.625 0.842 0.092 RESID 5 (E): 3.251 0.356 ----- -0.044 0.929 -0.326 RESID 6 (A): 3.325 0.174 ----- -0.703 0.059 1.053 RESID 7 (Q): -2.170 -0.032 ----- -0.336 -0.116 0.154 RESID 8 (Y): 3.033 0.110 ----- 0.773 -0.574 0.097 RESID 9 (V): 1.256 -0.088 ----- 0.814 -0.199 -1.440 RESID 10 (A): 1.851 -0.069 ----- 0.104 -0.626 0.175 RESID 11 (P): ----- -0.014 ----- 0.688 0.213 ----- RESID 12 (T): 3.384 0.121 ----- 0.702 1.741 0.777 RESID 13 (N): -4.449 -0.066 ----- 0.288 -0.858 -0.600 RESID 14 (A): ----- 0.100 ----- 0.625 0.584 ----- RESID 15 (V): 1.631 0.404 ----- -0.759 -0.248 -0.018 RESID 16 (E): -1.748 -0.262 ----- -0.052 1.838 0.680 RESID 17 (S): -1.139 -0.114 ----- 0.648 -0.275 0.459 RESID 18 (K): 3.343 0.101 ----- -1.215 -2.273 0.725 RESID 19 (L): -1.452 -0.001 ----- -0.187 0.700 0.942 RESID 20 (A): -0.155 0.080 ----- 1.051 -1.053 0.135 RESID 21 (E): -0.214 0.047 ----- 0.410 0.199 0.161 RESID 22 (I): 1.020 -0.194 ----- 2.959 1.944 0.809 RESID 23 (W): -0.329 -0.197 ----- 0.795 0.786 1.050 RESID 24 (E): 0.395 0.087 ----- 1.034 0.008 0.687 RESID 25 (R): 0.925 0.005 ----- 1.233 -0.016 0.424 RESID 26 (V): 0.207 0.002 ----- 0.035 0.701 0.391 RESID 27 (L): 0.314 -0.038 ----- -0.077 0.226 0.827 RESID 28 (G): 1.367 ----- ----- 1.199 ----- 0.283 RESID 29 (V): 0.181 -0.311 ----- 0.270 0.832 -0.561 RESID 30 (S): 0.002 0.079 ----- -0.211 1.053 -0.129 RESID 31 (G): -1.896 ----- ----- 1.733 ----- -0.402 RESID 32 (I): -1.432 -0.368 ----- 3.148 2.390 -0.166 RESID 33 (G): 0.583 ----- ----- 0.929 ----- 0.360 RESID 34 (I): -6.928 0.124 ----- 0.275 -0.460 0.170 RESID 35 (L): 2.738 0.085 ----- -0.450 0.798 0.327 RESID 36 (D): -1.602 -0.184 ----- -0.775 -0.455 -0.365 RESID 37 (N): 0.722 -0.381 ----- -0.044 -0.017 0.507 RESID 38 (F): 0.008 -0.422 ----- -0.416 1.964 0.578 RESID 39 (F): -2.849 -0.677 ----- -1.073 -0.417 -0.210 RESID 40 (Q): 0.642 0.188 ----- -0.995 1.186 0.303 RESID 41 (I): -7.716 0.386 ----- -0.210 -0.245 -0.153 RESID 42 (G): -1.417 ----- ----- -0.224 ----- -0.335 RESID 43 (G): -0.724 ----- ----- 1.175 ----- 0.541 RESID 44 (H): -7.026 -0.055 ----- 1.072 0.077 -0.938 RESID 45 (A): ----- 0.138 ----- 2.036 0.453 ----- RESID 46 (L): -0.668 0.332 ----- 0.326 -0.392 0.385 RESID 47 (K): 0.795 0.303 ----- 0.026 1.698 0.359 RESID 48 (A): -0.163 0.007 ----- 0.161 0.278 0.409 RESID 49 (M): 0.327 0.195 ----- 0.160 0.730 -0.219 RESID 50 (A): 2.434 0.301 ----- 0.334 0.445 -0.059 RESID 51 (V): -0.248 -0.120 ----- 0.794 -0.033 0.601 RESID 52 (A): 0.081 0.090 ----- 1.116 0.065 0.356 RESID 53 (A): 0.560 0.267 ----- 0.457 -0.154 0.594 RESID 54 (Q): 0.110 0.089 ----- 0.434 -0.239 0.209 RESID 55 (V): 0.687 -0.230 ----- 0.394 -0.324 0.214 RESID 56 (H): 1.330 -0.382 ----- 2.035 0.343 0.028 RESID 57 (R): 1.488 -0.283 ----- 0.653 0.309 -0.010 RESID 58 (E): -2.783 -0.231 ----- -0.084 0.051 -0.152 RESID 59 (Y): -4.451 0.169 ----- 0.180 2.225 0.031 RESID 60 (Q): 0.192 -0.774 ----- 0.568 -0.909 0.525 RESID 61 (V): -0.859 0.051 ----- 0.604 0.038 -1.297 RESID 62 (E): -1.942 0.536 ----- -0.332 0.183 0.309 RESID 63 (L): -0.710 -0.052 ----- -0.207 0.193 0.514 RESID 64 (P): ----- -0.068 ----- 0.028 -0.438 ----- RESID 65 (L): 3.051 -0.119 ----- 0.602 -1.292 0.014 RESID 66 (K): -4.521 -0.279 ----- -0.399 0.131 0.142 RESID 67 (V): 0.587 0.025 ----- 0.372 0.600 -0.655 RESID 68 (L): -1.552 0.040 ----- 0.503 1.111 -0.352 RESID 69 (F): -5.017 -0.432 ----- 0.414 0.069 -0.233 RESID 70 (A): -2.951 0.651 ----- 0.678 0.563 0.371 RESID 71 (Q): 0.596 0.090 ----- 0.921 -0.651 -0.376 RESID 72 (P): ----- 0.354 ----- 1.213 -0.152 ----- RESID 73 (T): -1.776 -0.007 ----- -0.316 -0.663 0.131 RESID 74 (I): 1.420 -0.259 ----- 1.952 0.739 0.866 RESID 75 (K): -1.907 -0.046 ----- 0.017 0.985 1.076 RESID 76 (A): -1.586 0.115 ----- -0.046 1.215 -0.597 RESID 77 (L): 2.886 0.088 ----- 0.173 0.840 0.927 RESID 78 (A): -2.004 -0.096 ----- -0.392 1.371 0.727 RESID 79 (Q): 0.556 0.046 ----- 0.365 -0.276 -0.638 RESID 80 (Y): -0.801 -0.098 ----- 0.432 -0.500 -0.283 RESID 81 (V): -0.424 -0.102 ----- 0.885 0.455 -0.052 RESID 82 (A): -1.931 -0.112 ----- 0.159 0.108 0.300 RESID 83 (T): -1.554 -0.012 ----- -0.050 0.942 -0.330 RESID 84 (R): 2.630 -0.117 ----- -0.645 -0.509 -0.023 RESID 85 (S): 2.175 -0.040 ----- -0.617 0.168 -0.065 RESID 86 (H): ----- -0.295 ----- 1.122 -1.677 ----- RESID 87 (H): 7.916 -0.323 ----- 1.868 -1.737 -0.533 DATA CS_STAT_INFO N RMS: 2.546 ppm Count: 78 Average Difference: 0.307 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 90 Average Difference: 0.047 +/- 0.329 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: 0.938 ppm Count: 85 Average Difference: -0.396 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 80 Average Difference: -0.199 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 78 Average Difference: -0.132 +/- 0.518 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.026 0.134 RESID 3 (V): CA 63.130 63.130 62.719 0.410 RESID 3 (V): CB 32.605 32.605 32.080 0.525 RESID 4 (T): N 117.074 117.074 121.257 -4.183 RESID 4 (T): HA 4.454 4.454 4.533 -0.079 RESID 4 (T): CA 61.454 61.454 63.234 -1.780 RESID 4 (T): CB 70.203 70.203 68.635 1.568 RESID 4 (T): H 8.269 8.269 8.430 -0.161 RESID 5 (E): N 122.628 122.628 125.089 -2.461 RESID 5 (E): HA 4.305 4.305 4.429 -0.124 RESID 5 (E): CA 56.689 56.689 56.440 0.249 RESID 5 (E): CB 30.297 30.297 30.387 -0.090 RESID 5 (E): H 8.465 8.465 8.833 -0.368 RESID 6 (A): N 124.915 124.915 123.228 1.687 RESID 6 (A): HA 4.301 4.301 4.327 -0.026 RESID 6 (A): CA 52.392 52.392 52.074 0.318 RESID 6 (A): CB 19.520 19.520 19.501 0.019 RESID 6 (A): H 8.333 8.333 7.983 0.350 RESID 7 (Q): N 120.476 120.476 119.390 1.086 RESID 7 (Q): HA 4.275 4.275 4.377 -0.102 RESID 7 (Q): CA 55.512 55.512 55.273 0.239 RESID 7 (Q): CB 29.495 29.495 29.690 -0.195 RESID 7 (Q): H 8.340 8.340 8.372 -0.032 RESID 8 (Y): N 124.499 124.499 121.440 3.059 RESID 8 (Y): HA 4.386 4.386 4.380 0.006 RESID 8 (Y): CA 60.233 60.233 59.281 0.952 RESID 8 (Y): CB 38.173 38.173 38.436 -0.263 RESID 8 (Y): H 8.506 8.506 8.450 0.056 RESID 9 (V): N 130.011 130.011 129.666 0.345 RESID 9 (V): HA 3.748 3.748 3.690 0.058 RESID 9 (V): CA 61.317 61.317 60.545 0.772 RESID 9 (V): CB 34.738 34.738 34.444 0.294 RESID 9 (V): H 6.756 6.756 7.499 -0.743 RESID 10 (A): N 130.264 130.264 129.298 0.966 RESID 10 (A): HA 4.172 4.172 4.356 -0.184 RESID 10 (A): CA 50.602 50.602 51.009 -0.407 RESID 10 (A): CB 17.676 17.676 18.361 -0.685 RESID 10 (A): H 8.125 8.125 7.919 0.206 RESID 11 (P): HA 4.186 4.186 4.407 -0.221 RESID 11 (P): CA 63.808 63.808 63.088 0.720 RESID 11 (P): CB 32.674 32.674 32.176 0.498 RESID 12 (T): N 113.591 113.591 113.192 0.399 RESID 12 (T): HA 4.469 4.469 4.404 0.065 RESID 12 (T): CA 61.950 61.950 61.858 0.092 RESID 12 (T): CB 71.622 71.622 69.273 2.349 RESID 12 (T): H 9.701 9.701 8.095 1.606 RESID 13 (N): N 116.088 116.088 118.765 -2.677 RESID 13 (N): HA 4.771 4.771 4.912 -0.141 RESID 13 (N): CA 51.947 51.947 51.697 0.250 RESID 13 (N): CB 39.736 39.736 40.159 -0.423 RESID 13 (N): H 7.423 7.423 7.831 -0.408 RESID 14 (A): HA 4.136 4.136 4.019 0.117 RESID 14 (A): CA 55.484 55.484 54.990 0.493 RESID 14 (A): CB 19.020 19.020 18.480 0.540 RESID 15 (V): N 120.332 120.332 118.520 1.812 RESID 15 (V): HA 4.191 4.191 3.751 0.440 RESID 15 (V): CA 65.158 65.158 65.939 -0.781 RESID 15 (V): CB 31.513 31.513 31.333 0.180 RESID 15 (V): H 7.938 7.938 8.157 -0.219 RESID 16 (E): N 118.751 118.751 120.254 -1.503 RESID 16 (E): HA 3.550 3.550 3.863 -0.313 RESID 16 (E): CA 59.495 59.495 59.369 0.126 RESID 16 (E): CB 30.851 30.851 29.070 1.780 RESID 16 (E): H 8.470 8.470 7.764 0.706 RESID 17 (S): N 112.637 112.637 115.427 -2.790 RESID 17 (S): HA 3.968 3.968 4.087 -0.119 RESID 17 (S): CA 62.523 62.523 61.376 1.147 RESID 17 (S): CB 62.669 62.669 62.885 -0.216 RESID 17 (S): H 8.386 8.386 8.148 0.238 RESID 18 (K): N 124.394 124.394 121.327 3.067 RESID 18 (K): HA 4.287 4.287 4.084 0.203 RESID 18 (K): CA 57.421 57.421 59.266 -1.845 RESID 18 (K): CB 30.018 30.018 32.418 -2.400 RESID 18 (K): H 8.104 8.104 7.809 0.295 RESID 19 (L): N 118.589 118.589 119.085 -0.496 RESID 19 (L): HA 4.027 4.027 4.129 -0.102 RESID 19 (L): CA 58.178 58.178 58.134 0.044 RESID 19 (L): CB 42.135 42.135 41.533 0.602 RESID 19 (L): H 8.742 8.742 7.858 0.884 RESID 20 (A): N 121.037 121.037 119.946 1.091 RESID 20 (A): HA 3.775 3.775 3.738 0.037 RESID 20 (A): CA 56.194 56.194 54.948 1.246 RESID 20 (A): CB 16.862 16.862 18.068 -1.206 RESID 20 (A): H 8.199 8.199 8.238 -0.039 RESID 21 (E): N 118.948 118.948 119.035 -0.087 RESID 21 (E): HA 4.129 4.129 4.155 -0.026 RESID 21 (E): CA 59.788 59.788 59.234 0.554 RESID 21 (E): CB 29.887 29.887 29.750 0.137 RESID 21 (E): H 7.716 7.716 7.525 0.191 RESID 22 (I): N 120.355 120.355 119.770 0.585 RESID 22 (I): HA 3.780 3.780 3.945 -0.165 RESID 22 (I): CA 65.850 65.850 63.006 2.844 RESID 22 (I): CB 38.677 38.677 36.731 1.946 RESID 22 (I): H 8.409 8.409 7.475 0.934 RESID 23 (W): N 120.272 120.272 119.161 1.111 RESID 23 (W): HA 4.191 4.191 4.370 -0.179 RESID 23 (W): CA 61.819 61.819 61.312 0.506 RESID 23 (W): CB 29.177 29.177 28.305 0.872 RESID 23 (W): H 9.551 9.551 8.407 1.144 RESID 24 (E): N 119.281 119.281 119.806 -0.525 RESID 24 (E): HA 4.210 4.210 4.081 0.129 RESID 24 (E): CA 60.695 60.695 59.822 0.873 RESID 24 (E): CB 29.397 29.397 29.254 0.143 RESID 24 (E): H 9.039 9.039 7.762 1.277 RESID 25 (R): N 119.408 119.408 117.761 1.647 RESID 25 (R): HA 4.205 4.205 4.141 0.064 RESID 25 (R): CA 59.015 59.015 58.212 0.804 RESID 25 (R): CB 30.246 30.246 29.644 0.602 RESID 25 (R): H 8.060 8.060 7.933 0.127 RESID 26 (V): N 119.220 119.220 118.164 1.056 RESID 26 (V): HA 3.782 3.782 3.993 -0.211 RESID 26 (V): CA 65.845 65.845 64.459 1.386 RESID 26 (V): CB 32.717 32.717 32.348 0.369 RESID 26 (V): H 8.475 8.475 7.430 1.045 RESID 27 (L): N 116.095 116.095 118.031 -1.936 RESID 27 (L): HA 4.018 4.018 4.006 0.012 RESID 27 (L): CA 55.757 55.757 56.039 -0.282 RESID 27 (L): CB 42.504 42.504 41.855 0.649 RESID 27 (L): H 9.005 9.005 8.183 0.822 RESID 28 (G): N 108.722 108.722 107.035 1.687 RESID 28 (G): CA 46.721 46.721 45.447 1.274 RESID 28 (G): H 8.056 8.056 8.156 -0.100 RESID 29 (V): N 115.103 115.103 116.272 -1.169 RESID 29 (V): HA 4.457 4.457 4.836 -0.379 RESID 29 (V): CA 59.845 59.845 59.141 0.704 RESID 29 (V): CB 35.477 35.477 34.592 0.886 RESID 29 (V): H 7.044 7.044 7.557 -0.513 RESID 30 (S): N 115.417 115.417 113.962 1.455 RESID 30 (S): HA 4.683 4.683 5.038 -0.355 RESID 30 (S): CA 56.970 56.970 57.403 -0.433 RESID 30 (S): CB 65.294 65.294 64.825 0.469 RESID 30 (S): H 8.151 8.151 8.232 -0.081 RESID 31 (G): N 112.008 112.008 112.391 -0.383 RESID 31 (G): CA 46.545 46.545 44.848 1.697 RESID 31 (G): H 8.573 8.573 9.308 -0.735 RESID 32 (I): N 121.204 121.204 122.375 -1.171 RESID 32 (I): HA 3.898 3.898 4.271 -0.373 RESID 32 (I): CA 63.126 63.126 60.390 2.736 RESID 32 (I): CB 38.993 38.993 36.659 2.334 RESID 32 (I): H 8.241 8.241 7.617 0.624 RESID 33 (G): N 115.038 115.038 114.213 0.825 RESID 33 (G): CA 44.330 44.330 43.874 0.456 RESID 33 (G): H 8.760 8.760 8.310 0.450 RESID 34 (I): N 110.067 110.067 115.698 -5.631 RESID 34 (I): HA 4.017 4.017 4.027 -0.010 RESID 34 (I): CA 64.500 64.500 63.733 0.767 RESID 34 (I): CB 37.731 37.731 38.438 -0.707 RESID 34 (I): H 8.566 8.566 8.095 0.471 RESID 35 (L): N 117.052 117.052 113.786 3.266 RESID 35 (L): HA 4.692 4.692 4.623 0.069 RESID 35 (L): CA 53.247 53.247 53.642 -0.395 RESID 35 (L): CB 42.094 42.094 41.394 0.700 RESID 35 (L): H 8.191 8.191 7.897 0.294 RESID 36 (D): N 121.535 121.535 120.619 0.916 RESID 36 (D): HA 4.387 4.387 4.489 -0.102 RESID 36 (D): CA 55.244 55.244 54.339 0.905 RESID 36 (D): CB 41.170 41.170 41.411 -0.241 RESID 36 (D): H 7.098 7.098 7.477 -0.379 RESID 37 (N): N 123.266 123.266 123.385 -0.119 RESID 37 (N): HA 4.954 4.954 5.144 -0.190 RESID 37 (N): CA 53.319 53.319 53.485 -0.166 RESID 37 (N): CB 39.610 39.610 39.256 0.354 RESID 37 (N): H 9.116 9.116 8.431 0.685 RESID 38 (F): N 126.469 126.469 127.082 -0.613 RESID 38 (F): HA 3.393 3.393 3.910 -0.517 RESID 38 (F): CA 61.965 61.965 62.412 -0.447 RESID 38 (F): CB 40.851 40.851 38.827 2.024 RESID 38 (F): H 9.344 9.344 8.158 1.186 RESID 39 (F): N 112.189 112.189 114.231 -2.042 RESID 39 (F): HA 3.933 3.933 4.568 -0.635 RESID 39 (F): CA 59.682 59.682 60.104 -0.422 RESID 39 (F): CB 38.040 38.040 38.378 -0.338 RESID 39 (F): H 8.052 8.052 8.044 0.008 RESID 40 (Q): N 119.928 119.928 120.489 -0.561 RESID 40 (Q): HA 4.392 4.392 4.181 0.211 RESID 40 (Q): CA 57.191 57.191 58.116 -0.925 RESID 40 (Q): CB 29.466 29.466 28.216 1.250 RESID 40 (Q): H 8.297 8.297 7.970 0.327 RESID 41 (I): N 110.997 110.997 117.878 -6.881 RESID 41 (I): HA 4.493 4.493 3.987 0.506 RESID 41 (I): CA 61.348 61.348 61.576 -0.228 RESID 41 (I): CB 37.882 37.882 37.660 0.222 RESID 41 (I): H 7.133 7.133 7.430 -0.297 RESID 42 (G): N 106.355 106.355 107.222 -0.867 RESID 42 (G): CA 44.679 44.679 44.646 0.033 RESID 42 (G): H 7.433 7.433 7.645 -0.212 RESID 43 (G): N 107.808 107.808 108.848 -1.040 RESID 43 (G): CA 45.389 45.389 44.344 1.045 RESID 43 (G): H 7.826 7.826 7.482 0.344 RESID 44 (H): N 112.337 112.337 117.340 -5.003 RESID 44 (H): HA 4.979 4.979 5.052 -0.073 RESID 44 (H): CA 54.773 54.773 54.916 -0.144 RESID 44 (H): CB 31.867 31.867 30.822 1.046 RESID 44 (H): H 6.369 6.369 7.837 -1.468 RESID 45 (A): HA 4.264 4.264 4.170 0.094 RESID 45 (A): CA 57.581 57.581 55.587 1.994 RESID 45 (A): CB 18.718 18.718 18.312 0.406 RESID 46 (L): N 117.791 117.791 118.181 -0.390 RESID 46 (L): HA 4.420 4.420 4.058 0.362 RESID 46 (L): CA 58.559 58.559 58.408 0.151 RESID 46 (L): CB 41.652 41.652 42.099 -0.447 RESID 46 (L): H 8.807 8.807 8.457 0.350 RESID 47 (K): N 118.822 118.822 117.988 0.834 RESID 47 (K): HA 4.200 4.200 3.895 0.305 RESID 47 (K): CA 58.352 58.352 58.419 -0.067 RESID 47 (K): CB 32.994 32.994 31.416 1.578 RESID 47 (K): H 7.589 7.589 7.260 0.329 RESID 48 (A): N 122.769 122.769 122.267 0.502 RESID 48 (A): HA 3.575 3.575 3.519 0.056 RESID 48 (A): CA 55.102 55.102 54.860 0.242 RESID 48 (A): CB 18.239 18.239 17.914 0.325 RESID 48 (A): H 8.736 8.736 8.345 0.391 RESID 49 (M): N 116.936 116.936 115.917 1.019 RESID 49 (M): HA 4.169 4.169 4.040 0.129 RESID 49 (M): CA 58.869 58.869 59.188 -0.319 RESID 49 (M): CB 32.511 32.511 32.418 0.093 RESID 49 (M): H 8.000 8.000 7.975 0.025 RESID 50 (A): N 123.686 123.686 122.203 1.483 RESID 50 (A): HA 4.401 4.401 4.134 0.267 RESID 50 (A): CA 55.265 55.265 55.064 0.201 RESID 50 (A): CB 18.320 18.320 17.973 0.347 RESID 50 (A): H 7.389 7.389 7.417 -0.028 RESID 51 (V): N 118.885 118.885 119.053 -0.168 RESID 51 (V): HA 3.437 3.437 3.605 -0.168 RESID 51 (V): CA 66.975 66.975 66.749 0.226 RESID 51 (V): CB 31.268 31.268 31.082 0.185 RESID 51 (V): H 7.981 7.981 7.637 0.344 RESID 52 (A): N 121.555 121.555 121.670 -0.115 RESID 52 (A): HA 3.990 3.990 3.943 0.047 RESID 52 (A): CA 56.056 56.056 55.019 1.038 RESID 52 (A): CB 18.099 18.099 17.998 0.101 RESID 52 (A): H 8.499 8.499 7.790 0.709 RESID 53 (A): N 121.958 121.958 122.094 -0.136 RESID 53 (A): HA 4.346 4.346 3.978 0.368 RESID 53 (A): CA 55.454 55.454 54.885 0.569 RESID 53 (A): CB 18.079 18.079 18.350 -0.271 RESID 53 (A): H 8.238 8.238 7.591 0.647 RESID 54 (Q): N 118.520 118.520 118.225 0.295 RESID 54 (Q): HA 4.157 4.157 4.069 0.088 RESID 54 (Q): CA 59.303 59.303 58.927 0.376 RESID 54 (Q): CB 28.684 28.684 28.521 0.163 RESID 54 (Q): H 7.914 7.914 7.855 0.059 RESID 55 (V): N 121.643 121.643 120.577 1.066 RESID 55 (V): HA 3.673 3.673 4.096 -0.422 RESID 55 (V): CA 67.521 67.521 66.727 0.794 RESID 55 (V): CB 31.569 31.569 31.234 0.335 RESID 55 (V): H 8.915 8.915 8.643 0.272 RESID 56 (H): N 120.993 120.993 120.032 0.961 RESID 56 (H): HA 4.314 4.314 4.678 -0.364 RESID 56 (H): CA 60.994 60.994 59.243 1.751 RESID 56 (H): CB 30.226 30.226 29.924 0.302 RESID 56 (H): H 8.328 8.328 8.268 0.060 RESID 57 (R): N 119.241 119.241 117.862 1.379 RESID 57 (R): HA 3.963 3.963 4.241 -0.278 RESID 57 (R): CA 59.269 59.269 58.548 0.721 RESID 57 (R): CB 30.220 30.220 29.937 0.283 RESID 57 (R): H 7.849 7.849 8.222 -0.373 RESID 58 (E): N 116.079 116.079 118.772 -2.693 RESID 58 (E): HA 3.944 3.944 4.101 -0.157 RESID 58 (E): CA 58.351 58.351 58.377 -0.026 RESID 58 (E): CB 30.571 30.571 30.520 0.051 RESID 58 (E): H 7.874 7.874 8.101 -0.227 RESID 59 (Y): N 112.274 112.274 116.000 -3.726 RESID 59 (Y): HA 4.686 4.686 4.600 0.086 RESID 59 (Y): CA 58.616 58.616 58.167 0.449 RESID 59 (Y): CB 40.589 40.589 38.404 2.185 RESID 59 (Y): H 8.303 8.303 8.123 0.180 RESID 60 (Q): N 115.629 115.629 114.235 1.394 RESID 60 (Q): HA 3.481 3.481 4.257 -0.776 RESID 60 (Q): CA 57.418 57.418 56.686 0.732 RESID 60 (Q): CB 25.628 25.628 26.652 -1.024 RESID 60 (Q): H 8.382 8.382 7.902 0.480 RESID 61 (V): N 114.547 114.547 117.610 -3.063 RESID 61 (V): HA 4.347 4.347 4.189 0.158 RESID 61 (V): CA 60.118 60.118 60.136 -0.018 RESID 61 (V): CB 35.547 35.547 34.951 0.596 RESID 61 (V): H 6.532 6.532 7.489 -0.957 RESID 62 (E): N 125.938 125.938 128.952 -3.014 RESID 62 (E): HA 4.270 4.270 3.659 0.611 RESID 62 (E): CA 55.857 55.857 56.724 -0.867 RESID 62 (E): CB 30.334 30.334 30.417 -0.083 RESID 62 (E): H 8.741 8.741 8.462 0.279 RESID 63 (L): N 127.837 127.837 129.453 -1.616 RESID 63 (L): HA 4.845 4.845 4.770 0.075 RESID 63 (L): CA 50.751 50.751 50.551 0.200 RESID 63 (L): CB 43.313 43.313 43.012 0.301 RESID 63 (L): H 8.939 8.939 8.421 0.518 RESID 64 (P): HA 4.446 4.446 4.504 -0.058 RESID 64 (P): CA 62.060 62.060 61.735 0.325 RESID 64 (P): CB 32.346 32.346 32.897 -0.551 RESID 65 (L): N 126.325 126.325 123.000 3.325 RESID 65 (L): HA 3.772 3.772 3.971 -0.199 RESID 65 (L): CA 58.426 58.426 57.451 0.975 RESID 65 (L): CB 40.688 40.688 41.596 -0.908 RESID 65 (L): H 8.746 8.746 8.791 -0.045 RESID 66 (K): N 114.157 114.157 117.497 -3.340 RESID 66 (K): HA 3.999 3.999 4.423 -0.424 RESID 66 (K): CA 59.383 59.383 59.376 0.007 RESID 66 (K): CB 32.166 32.166 31.695 0.471 RESID 66 (K): H 8.551 8.551 8.086 0.465 RESID 67 (V): N 119.827 119.827 120.194 -0.367 RESID 67 (V): HA 3.611 3.611 3.805 -0.194 RESID 67 (V): CA 65.655 65.655 65.062 0.593 RESID 67 (V): CB 31.425 31.425 31.350 0.075 RESID 67 (V): H 7.190 7.190 7.749 -0.559 RESID 68 (L): N 120.867 120.867 122.628 -1.761 RESID 68 (L): HA 3.922 3.922 3.927 -0.005 RESID 68 (L): CA 58.322 58.322 57.992 0.330 RESID 68 (L): CB 41.911 41.911 41.100 0.811 RESID 68 (L): H 6.936 6.936 7.399 -0.463 RESID 69 (F): N 112.682 112.682 117.111 -4.429 RESID 69 (F): HA 4.265 4.265 4.720 -0.455 RESID 69 (F): CA 60.265 60.265 60.236 0.029 RESID 69 (F): CB 38.725 38.725 38.815 -0.090 RESID 69 (F): H 8.201 8.201 8.698 -0.497 RESID 70 (A): N 118.803 118.803 121.004 -2.201 RESID 70 (A): HA 4.302 4.302 3.675 0.627 RESID 70 (A): CA 54.025 54.025 52.960 1.065 RESID 70 (A): CB 19.656 19.656 19.820 -0.164 RESID 70 (A): H 7.448 7.448 7.183 0.265 RESID 71 (Q): N 116.280 116.280 116.538 -0.258 RESID 71 (Q): HA 4.848 4.848 4.760 0.088 RESID 71 (Q): CA 53.120 53.120 52.606 0.514 RESID 71 (Q): CB 29.026 29.026 29.046 -0.020 RESID 71 (Q): H 7.561 7.561 7.893 -0.332 RESID 72 (P): HA 4.989 4.989 4.605 0.384 RESID 72 (P): CA 64.307 64.307 63.191 1.116 RESID 72 (P): CB 30.240 30.240 30.504 -0.264 RESID 73 (T): N 109.972 109.972 111.954 -1.982 RESID 73 (T): HA 5.198 5.198 5.296 -0.098 RESID 73 (T): CA 59.292 59.292 59.589 -0.297 RESID 73 (T): CB 72.314 72.314 72.976 -0.662 RESID 73 (T): H 8.303 8.303 8.088 0.215 RESID 74 (I): N 125.105 125.105 123.764 1.341 RESID 74 (I): HA 3.061 3.061 3.273 -0.212 RESID 74 (I): CA 66.019 66.019 64.059 1.960 RESID 74 (I): CB 37.443 37.443 36.673 0.770 RESID 74 (I): H 9.908 9.908 8.538 1.370 RESID 75 (K): N 119.445 119.445 121.119 -1.674 RESID 75 (K): HA 3.797 3.797 4.028 -0.231 RESID 75 (K): CA 60.205 60.205 60.286 -0.081 RESID 75 (K): CB 33.098 33.098 32.101 0.997 RESID 75 (K): H 9.024 9.024 8.053 0.971 RESID 76 (A): N 119.581 119.581 120.927 -1.346 RESID 76 (A): HA 4.216 4.216 4.108 0.108 RESID 76 (A): CA 54.809 54.809 54.837 -0.028 RESID 76 (A): CB 19.422 19.422 18.244 1.178 RESID 76 (A): H 7.621 7.621 7.555 0.066 RESID 77 (L): N 121.833 121.833 118.935 2.898 RESID 77 (L): HA 4.097 4.097 3.988 0.109 RESID 77 (L): CA 57.612 57.612 57.480 0.132 RESID 77 (L): CB 42.192 42.192 41.436 0.756 RESID 77 (L): H 8.915 8.915 7.845 1.070 RESID 78 (A): N 120.481 120.481 122.353 -1.872 RESID 78 (A): HA 3.751 3.751 3.820 -0.069 RESID 78 (A): CA 55.117 55.117 55.333 -0.216 RESID 78 (A): CB 19.603 19.603 18.131 1.472 RESID 78 (A): H 9.393 9.393 8.727 0.666 RESID 79 (Q): N 117.799 117.799 117.821 -0.022 RESID 79 (Q): HA 4.069 4.069 4.050 0.019 RESID 79 (Q): CA 58.790 58.790 58.686 0.104 RESID 79 (Q): CB 28.256 28.256 28.953 -0.697 RESID 79 (Q): H 7.179 7.179 8.085 -0.906 RESID 80 (Y): N 121.754 121.754 121.761 -0.007 RESID 80 (Y): HA 3.982 3.982 4.144 -0.162 RESID 80 (Y): CA 61.965 61.965 61.410 0.555 RESID 80 (Y): CB 38.227 38.227 38.578 -0.351 RESID 80 (Y): H 7.716 7.716 7.937 -0.221 RESID 81 (V): N 117.864 117.864 118.749 -0.885 RESID 81 (V): HA 3.264 3.264 3.470 -0.206 RESID 81 (V): CA 66.719 66.719 66.026 0.693 RESID 81 (V): CB 32.032 32.032 31.636 0.397 RESID 81 (V): H 8.536 8.536 8.544 -0.008 RESID 82 (A): N 121.044 121.044 122.632 -1.588 RESID 82 (A): HA 3.931 3.931 4.020 -0.089 RESID 82 (A): CA 55.130 55.130 55.544 -0.414 RESID 82 (A): CB 18.588 18.588 18.343 0.245 RESID 82 (A): H 8.420 8.420 8.354 0.066 RESID 83 (T): N 109.020 109.020 111.006 -1.986 RESID 83 (T): HA 4.081 4.081 4.177 -0.096 RESID 83 (T): CA 64.388 64.388 64.514 -0.126 RESID 83 (T): CB 69.529 69.529 68.907 0.622 RESID 83 (T): H 7.558 7.558 7.899 -0.341 RESID 84 (R): N 119.856 119.856 118.649 1.207 RESID 84 (R): HA 4.199 4.199 4.321 -0.122 RESID 84 (R): CA 56.279 56.279 57.507 -1.228 RESID 84 (R): CB 30.866 30.866 30.643 0.223 RESID 84 (R): H 7.368 7.368 7.421 -0.053 RESID 85 (S): N 114.607 114.607 115.053 -0.446 RESID 85 (S): HA 4.301 4.301 4.375 -0.074 RESID 85 (S): CA 58.927 58.927 59.373 -0.446 RESID 85 (S): CB 63.778 63.778 63.421 0.357 RESID 85 (S): H 7.783 7.783 8.069 -0.286 RESID 86 (H): HA 4.608 4.608 4.875 -0.267 RESID 86 (H): CA 56.102 56.102 55.334 0.768 RESID 86 (H): CB 30.233 30.233 29.813 0.420 RESID 87 (H): N 125.453 125.453 124.059 1.394 RESID 87 (H): HA 4.421 4.421 4.277 0.144 RESID 87 (H): CA 57.381 57.381 57.022 0.359 RESID 87 (H): CB 30.430 30.430 29.965 0.465 RESID 87 (H): H 8.102 8.102 8.564 -0.462 N HA C CA CB H RESID 4 (T): -4.183 -0.079 ----- -1.780 1.568 -0.161 RESID 5 (E): -2.461 -0.124 ----- 0.249 -0.090 -0.368 RESID 6 (A): 1.687 -0.026 ----- 0.318 0.019 0.350 RESID 7 (Q): 1.086 -0.102 ----- 0.239 -0.195 -0.032 RESID 8 (Y): 3.059 0.006 ----- 0.952 -0.263 0.056 RESID 9 (V): 0.345 0.058 ----- 0.772 0.294 -0.743 RESID 10 (A): 0.966 -0.184 ----- -0.407 -0.685 0.206 RESID 11 (P): ----- -0.221 ----- 0.720 0.498 ----- RESID 12 (T): 0.399 0.065 ----- 0.092 2.349 1.606 RESID 13 (N): -2.677 -0.141 ----- 0.250 -0.423 -0.408 RESID 14 (A): ----- 0.117 ----- 0.493 0.540 ----- RESID 15 (V): 1.812 0.440 ----- -0.781 0.180 -0.219 RESID 16 (E): -1.503 -0.313 ----- 0.126 1.780 0.706 RESID 17 (S): -2.790 -0.119 ----- 1.147 -0.216 0.238 RESID 18 (K): 3.067 0.203 ----- -1.845 -2.400 0.295 RESID 19 (L): -0.496 -0.102 ----- 0.044 0.602 0.884 RESID 20 (A): 1.091 0.037 ----- 1.246 -1.206 -0.039 RESID 21 (E): -0.087 -0.026 ----- 0.554 0.137 0.191 RESID 22 (I): 0.585 -0.165 ----- 2.844 1.946 0.934 RESID 23 (W): 1.111 -0.179 ----- 0.506 0.872 1.144 RESID 24 (E): -0.525 0.129 ----- 0.873 0.143 1.277 RESID 25 (R): 1.647 0.064 ----- 0.804 0.602 0.127 RESID 26 (V): 1.056 -0.211 ----- 1.386 0.369 1.045 RESID 27 (L): -1.936 0.012 ----- -0.282 0.649 0.822 RESID 28 (G): 1.687 ----- ----- 1.274 ----- -0.100 RESID 29 (V): -1.169 -0.379 ----- 0.704 0.886 -0.513 RESID 30 (S): 1.455 -0.355 ----- -0.433 0.469 -0.081 RESID 31 (G): -0.383 ----- ----- 1.697 ----- -0.735 RESID 32 (I): -1.171 -0.373 ----- 2.736 2.334 0.624 RESID 33 (G): 0.825 ----- ----- 0.456 ----- 0.450 RESID 34 (I): -5.631 -0.010 ----- 0.767 -0.707 0.471 RESID 35 (L): 3.266 0.069 ----- -0.395 0.700 0.294 RESID 36 (D): 0.916 -0.102 ----- 0.905 -0.241 -0.379 RESID 37 (N): -0.119 -0.190 ----- -0.166 0.354 0.685 RESID 38 (F): -0.613 -0.517 ----- -0.447 2.024 1.186 RESID 39 (F): -2.042 -0.635 ----- -0.422 -0.338 0.008 RESID 40 (Q): -0.561 0.211 ----- -0.925 1.250 0.327 RESID 41 (I): -6.881 0.506 ----- -0.228 0.222 -0.297 RESID 42 (G): -0.867 ----- ----- 0.033 ----- -0.212 RESID 43 (G): -1.040 ----- ----- 1.045 ----- 0.344 RESID 44 (H): -5.003 -0.073 ----- -0.144 1.046 -1.468 RESID 45 (A): ----- 0.094 ----- 1.994 0.406 ----- RESID 46 (L): -0.390 0.362 ----- 0.151 -0.447 0.350 RESID 47 (K): 0.834 0.305 ----- -0.067 1.578 0.329 RESID 48 (A): 0.502 0.056 ----- 0.242 0.325 0.391 RESID 49 (M): 1.019 0.129 ----- -0.319 0.093 0.025 RESID 50 (A): 1.483 0.267 ----- 0.201 0.347 -0.028 RESID 51 (V): -0.168 -0.168 ----- 0.226 0.185 0.344 RESID 52 (A): -0.115 0.047 ----- 1.038 0.101 0.709 RESID 53 (A): -0.136 0.368 ----- 0.569 -0.271 0.647 RESID 54 (Q): 0.295 0.088 ----- 0.376 0.163 0.059 RESID 55 (V): 1.066 -0.422 ----- 0.794 0.335 0.272 RESID 56 (H): 0.961 -0.364 ----- 1.751 0.302 0.060 RESID 57 (R): 1.379 -0.278 ----- 0.721 0.283 -0.373 RESID 58 (E): -2.693 -0.157 ----- -0.026 0.051 -0.227 RESID 59 (Y): -3.726 0.086 ----- 0.449 2.185 0.180 RESID 60 (Q): 1.394 -0.776 ----- 0.732 -1.024 0.480 RESID 61 (V): -3.063 0.158 ----- -0.018 0.596 -0.957 RESID 62 (E): -3.014 0.611 ----- -0.867 -0.083 0.279 RESID 63 (L): -1.616 0.075 ----- 0.200 0.301 0.518 RESID 64 (P): ----- -0.058 ----- 0.325 -0.551 ----- RESID 65 (L): 3.325 -0.199 ----- 0.975 -0.908 -0.045 RESID 66 (K): -3.340 -0.424 ----- 0.007 0.471 0.465 RESID 67 (V): -0.367 -0.194 ----- 0.593 0.075 -0.559 RESID 68 (L): -1.761 -0.005 ----- 0.330 0.811 -0.463 RESID 69 (F): -4.429 -0.455 ----- 0.029 -0.090 -0.497 RESID 70 (A): -2.201 0.627 ----- 1.065 -0.164 0.265 RESID 71 (Q): -0.258 0.088 ----- 0.514 -0.020 -0.332 RESID 72 (P): ----- 0.384 ----- 1.116 -0.264 ----- RESID 73 (T): -1.982 -0.098 ----- -0.297 -0.662 0.215 RESID 74 (I): 1.341 -0.212 ----- 1.960 0.770 1.370 RESID 75 (K): -1.674 -0.231 ----- -0.081 0.997 0.971 RESID 76 (A): -1.346 0.108 ----- -0.028 1.178 0.066 RESID 77 (L): 2.898 0.109 ----- 0.132 0.756 1.070 RESID 78 (A): -1.872 -0.069 ----- -0.216 1.472 0.666 RESID 79 (Q): -0.022 0.019 ----- 0.104 -0.697 -0.906 RESID 80 (Y): -0.007 -0.162 ----- 0.555 -0.351 -0.221 RESID 81 (V): -0.885 -0.206 ----- 0.693 0.397 -0.008 RESID 82 (A): -1.588 -0.089 ----- -0.414 0.245 0.066 RESID 83 (T): -1.986 -0.096 ----- -0.126 0.622 -0.341 RESID 84 (R): 1.207 -0.122 ----- -1.228 0.223 -0.053 RESID 85 (S): -0.446 -0.074 ----- -0.446 0.357 -0.286 RESID 86 (H): ----- -0.267 ----- 0.768 0.420 ----- RESID 87 (H): 1.394 0.144 ----- 0.359 0.465 -0.462 DATA CS_STAT_INFO N RMS: 2.104 ppm Count: 78 Average Difference: 0.462 +/- 2.066 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 90 Average Difference: 0.067 +/- 0.332 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: 0.875 ppm Count: 85 Average Difference: -0.356 +/- 0.804 ppm DATA CS_STAT_INFO CB RMS: 0.869 ppm Count: 80 Average Difference: -0.332 +/- 0.808 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 78 Average Difference: -0.161 +/- 0.571 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.516 -0.356 RESID 3 (V): CA 63.130 63.130 60.527 2.603 RESID 3 (V): CB 32.605 32.605 33.407 -0.802 RESID 4 (T): N 117.074 117.074 116.708 0.366 RESID 4 (T): HA 4.454 4.454 4.611 -0.157 RESID 4 (T): CA 61.454 61.454 62.201 -0.747 RESID 4 (T): CB 70.203 70.203 69.918 0.284 RESID 4 (T): H 8.269 8.269 8.386 -0.117 RESID 5 (E): N 122.628 122.628 122.325 0.303 RESID 5 (E): HA 4.305 4.305 4.542 -0.237 RESID 5 (E): CA 56.689 56.689 55.715 0.974 RESID 5 (E): CB 30.297 30.297 30.434 -0.137 RESID 5 (E): H 8.465 8.465 8.600 -0.135 RESID 6 (A): N 124.915 124.915 123.458 1.457 RESID 6 (A): HA 4.301 4.301 4.318 -0.017 RESID 6 (A): CA 52.392 52.392 52.071 0.321 RESID 6 (A): CB 19.520 19.520 19.481 0.039 RESID 6 (A): H 8.333 8.333 7.679 0.654 RESID 7 (Q): N 120.476 120.476 118.719 1.757 RESID 7 (Q): HA 4.275 4.275 4.349 -0.074 RESID 7 (Q): CA 55.512 55.512 55.301 0.211 RESID 7 (Q): CB 29.495 29.495 29.593 -0.098 RESID 7 (Q): H 8.340 8.340 8.407 -0.067 RESID 8 (Y): N 124.499 124.499 121.341 3.158 RESID 8 (Y): HA 4.386 4.386 4.349 0.037 RESID 8 (Y): CA 60.233 60.233 58.809 1.424 RESID 8 (Y): CB 38.173 38.173 38.052 0.121 RESID 8 (Y): H 8.506 8.506 8.574 -0.068 RESID 9 (V): N 130.011 130.011 130.269 -0.258 RESID 9 (V): HA 3.748 3.748 3.796 -0.048 RESID 9 (V): CA 61.317 61.317 60.155 1.162 RESID 9 (V): CB 34.738 34.738 34.896 -0.158 RESID 9 (V): H 6.756 6.756 7.856 -1.100 RESID 10 (A): N 130.264 130.264 128.469 1.795 RESID 10 (A): HA 4.172 4.172 4.743 -0.571 RESID 10 (A): CA 50.602 50.602 50.910 -0.308 RESID 10 (A): CB 17.676 17.676 18.371 -0.695 RESID 10 (A): H 8.125 8.125 8.015 0.110 RESID 11 (P): HA 4.186 4.186 4.366 -0.180 RESID 11 (P): CA 63.808 63.808 62.984 0.824 RESID 11 (P): CB 32.674 32.674 32.073 0.601 RESID 12 (T): N 113.591 113.591 111.062 2.529 RESID 12 (T): HA 4.469 4.469 4.379 0.090 RESID 12 (T): CA 61.950 61.950 62.002 -0.052 RESID 12 (T): CB 71.622 71.622 69.481 2.142 RESID 12 (T): H 9.701 9.701 7.866 1.835 RESID 13 (N): N 116.088 116.088 118.873 -2.785 RESID 13 (N): HA 4.771 4.771 4.883 -0.112 RESID 13 (N): CA 51.947 51.947 51.538 0.409 RESID 13 (N): CB 39.736 39.736 40.681 -0.945 RESID 13 (N): H 7.423 7.423 7.820 -0.397 RESID 14 (A): HA 4.136 4.136 4.227 -0.091 RESID 14 (A): CA 55.484 55.484 54.729 0.755 RESID 14 (A): CB 19.020 19.020 18.737 0.283 RESID 15 (V): N 120.332 120.332 118.874 1.458 RESID 15 (V): HA 4.191 4.191 3.826 0.365 RESID 15 (V): CA 65.158 65.158 66.001 -0.843 RESID 15 (V): CB 31.513 31.513 31.440 0.073 RESID 15 (V): H 7.938 7.938 8.111 -0.173 RESID 16 (E): N 118.751 118.751 119.854 -1.103 RESID 16 (E): HA 3.550 3.550 3.945 -0.395 RESID 16 (E): CA 59.495 59.495 59.943 -0.448 RESID 16 (E): CB 30.851 30.851 29.056 1.795 RESID 16 (E): H 8.470 8.470 8.624 -0.154 RESID 17 (S): N 112.637 112.637 113.524 -0.887 RESID 17 (S): HA 3.968 3.968 4.166 -0.198 RESID 17 (S): CA 62.523 62.523 60.962 1.561 RESID 17 (S): CB 62.669 62.669 62.761 -0.092 RESID 17 (S): H 8.386 8.386 8.304 0.082 RESID 18 (K): N 124.394 124.394 121.661 2.733 RESID 18 (K): HA 4.287 4.287 4.135 0.152 RESID 18 (K): CA 57.421 57.421 58.947 -1.526 RESID 18 (K): CB 30.018 30.018 32.492 -2.474 RESID 18 (K): H 8.104 8.104 7.530 0.574 RESID 19 (L): N 118.589 118.589 119.835 -1.246 RESID 19 (L): HA 4.027 4.027 4.014 0.013 RESID 19 (L): CA 58.178 58.178 58.218 -0.040 RESID 19 (L): CB 42.135 42.135 41.480 0.655 RESID 19 (L): H 8.742 8.742 7.792 0.950 RESID 20 (A): N 121.037 121.037 119.326 1.711 RESID 20 (A): HA 3.775 3.775 3.666 0.109 RESID 20 (A): CA 56.194 56.194 54.823 1.371 RESID 20 (A): CB 16.862 16.862 18.129 -1.267 RESID 20 (A): H 8.199 8.199 7.977 0.222 RESID 21 (E): N 118.948 118.948 117.989 0.959 RESID 21 (E): HA 4.129 4.129 4.094 0.035 RESID 21 (E): CA 59.788 59.788 59.055 0.733 RESID 21 (E): CB 29.887 29.887 29.694 0.193 RESID 21 (E): H 7.716 7.716 7.609 0.107 RESID 22 (I): N 120.355 120.355 120.089 0.266 RESID 22 (I): HA 3.780 3.780 3.931 -0.151 RESID 22 (I): CA 65.850 65.850 62.975 2.875 RESID 22 (I): CB 38.677 38.677 36.759 1.918 RESID 22 (I): H 8.409 8.409 7.300 1.109 RESID 23 (W): N 120.272 120.272 119.463 0.809 RESID 23 (W): HA 4.191 4.191 4.332 -0.141 RESID 23 (W): CA 61.819 61.819 61.411 0.408 RESID 23 (W): CB 29.177 29.177 28.152 1.025 RESID 23 (W): H 9.551 9.551 8.029 1.522 RESID 24 (E): N 119.281 119.281 118.372 0.909 RESID 24 (E): HA 4.210 4.210 4.046 0.164 RESID 24 (E): CA 60.695 60.695 59.867 0.828 RESID 24 (E): CB 29.397 29.397 28.994 0.403 RESID 24 (E): H 9.039 9.039 8.269 0.770 RESID 25 (R): N 119.408 119.408 118.731 0.677 RESID 25 (R): HA 4.205 4.205 4.184 0.021 RESID 25 (R): CA 59.015 59.015 58.386 0.629 RESID 25 (R): CB 30.246 30.246 29.544 0.702 RESID 25 (R): H 8.060 8.060 7.772 0.288 RESID 26 (V): N 119.220 119.220 118.430 0.790 RESID 26 (V): HA 3.782 3.782 3.972 -0.190 RESID 26 (V): CA 65.845 65.845 64.876 0.969 RESID 26 (V): CB 32.717 32.717 32.176 0.541 RESID 26 (V): H 8.475 8.475 7.300 1.175 RESID 27 (L): N 116.095 116.095 115.508 0.587 RESID 27 (L): HA 4.018 4.018 4.046 -0.028 RESID 27 (L): CA 55.757 55.757 55.714 0.043 RESID 27 (L): CB 42.504 42.504 42.061 0.443 RESID 27 (L): H 9.005 9.005 8.346 0.659 RESID 28 (G): N 108.722 108.722 106.758 1.964 RESID 28 (G): CA 46.721 46.721 45.381 1.340 RESID 28 (G): H 8.056 8.056 7.942 0.114 RESID 29 (V): N 115.103 115.103 115.686 -0.583 RESID 29 (V): HA 4.457 4.457 4.650 -0.193 RESID 29 (V): CA 59.845 59.845 59.332 0.513 RESID 29 (V): CB 35.477 35.477 33.866 1.611 RESID 29 (V): H 7.044 7.044 7.351 -0.307 RESID 30 (S): N 115.417 115.417 116.398 -0.981 RESID 30 (S): HA 4.683 4.683 4.765 -0.082 RESID 30 (S): CA 56.970 56.970 58.097 -1.127 RESID 30 (S): CB 65.294 65.294 63.763 1.531 RESID 30 (S): H 8.151 8.151 8.253 -0.102 RESID 31 (G): N 112.008 112.008 116.351 -4.343 RESID 31 (G): CA 46.545 46.545 44.777 1.768 RESID 31 (G): H 8.573 8.573 9.361 -0.788 RESID 32 (I): N 121.204 121.204 121.275 -0.071 RESID 32 (I): HA 3.898 3.898 4.523 -0.625 RESID 32 (I): CA 63.126 63.126 59.299 3.827 RESID 32 (I): CB 38.993 38.993 38.031 0.962 RESID 32 (I): H 8.241 8.241 7.750 0.491 RESID 33 (G): N 115.038 115.038 112.983 2.055 RESID 33 (G): CA 44.330 44.330 43.464 0.866 RESID 33 (G): H 8.760 8.760 9.107 -0.347 RESID 34 (I): N 110.067 110.067 116.266 -6.199 RESID 34 (I): HA 4.017 4.017 4.096 -0.079 RESID 34 (I): CA 64.500 64.500 63.856 0.644 RESID 34 (I): CB 37.731 37.731 38.570 -0.839 RESID 34 (I): H 8.566 8.566 8.663 -0.097 RESID 35 (L): N 117.052 117.052 113.650 3.402 RESID 35 (L): HA 4.692 4.692 4.687 0.005 RESID 35 (L): CA 53.247 53.247 53.599 -0.352 RESID 35 (L): CB 42.094 42.094 41.266 0.828 RESID 35 (L): H 8.191 8.191 7.931 0.260 RESID 36 (D): N 121.535 121.535 120.327 1.208 RESID 36 (D): HA 4.387 4.387 4.572 -0.185 RESID 36 (D): CA 55.244 55.244 53.102 2.142 RESID 36 (D): CB 41.170 41.170 41.713 -0.543 RESID 36 (D): H 7.098 7.098 7.578 -0.480 RESID 37 (N): N 123.266 123.266 122.618 0.648 RESID 37 (N): HA 4.954 4.954 5.037 -0.083 RESID 37 (N): CA 53.319 53.319 53.350 -0.031 RESID 37 (N): CB 39.610 39.610 38.471 1.139 RESID 37 (N): H 9.116 9.116 8.754 0.362 RESID 38 (F): N 126.469 126.469 127.270 -0.801 RESID 38 (F): HA 3.393 3.393 3.789 -0.396 RESID 38 (F): CA 61.965 61.965 62.667 -0.702 RESID 38 (F): CB 40.851 40.851 38.844 2.007 RESID 38 (F): H 9.344 9.344 8.736 0.608 RESID 39 (F): N 112.189 112.189 115.073 -2.884 RESID 39 (F): HA 3.933 3.933 4.416 -0.483 RESID 39 (F): CA 59.682 59.682 60.773 -1.091 RESID 39 (F): CB 38.040 38.040 38.473 -0.433 RESID 39 (F): H 8.052 8.052 8.033 0.019 RESID 40 (Q): N 119.928 119.928 120.340 -0.412 RESID 40 (Q): HA 4.392 4.392 4.164 0.228 RESID 40 (Q): CA 57.191 57.191 58.345 -1.154 RESID 40 (Q): CB 29.466 29.466 28.564 0.902 RESID 40 (Q): H 8.297 8.297 8.016 0.281 RESID 41 (I): N 110.997 110.997 116.805 -5.808 RESID 41 (I): HA 4.493 4.493 3.923 0.570 RESID 41 (I): CA 61.348 61.348 62.114 -0.766 RESID 41 (I): CB 37.882 37.882 38.176 -0.294 RESID 41 (I): H 7.133 7.133 7.655 -0.522 RESID 42 (G): N 106.355 106.355 106.423 -0.068 RESID 42 (G): CA 44.679 44.679 44.636 0.043 RESID 42 (G): H 7.433 7.433 7.503 -0.070 RESID 43 (G): N 107.808 107.808 107.342 0.466 RESID 43 (G): CA 45.389 45.389 43.735 1.654 RESID 43 (G): H 7.826 7.826 7.490 0.336 RESID 44 (H): N 112.337 112.337 117.425 -5.088 RESID 44 (H): HA 4.979 4.979 5.043 -0.064 RESID 44 (H): CA 54.773 54.773 54.919 -0.146 RESID 44 (H): CB 31.867 31.867 30.914 0.953 RESID 44 (H): H 6.369 6.369 7.871 -1.502 RESID 45 (A): HA 4.264 4.264 4.181 0.083 RESID 45 (A): CA 57.581 57.581 55.640 1.941 RESID 45 (A): CB 18.718 18.718 18.275 0.443 RESID 46 (L): N 117.791 117.791 118.822 -1.031 RESID 46 (L): HA 4.420 4.420 4.007 0.413 RESID 46 (L): CA 58.559 58.559 58.059 0.500 RESID 46 (L): CB 41.652 41.652 42.133 -0.481 RESID 46 (L): H 8.807 8.807 8.464 0.343 RESID 47 (K): N 118.822 118.822 117.958 0.864 RESID 47 (K): HA 4.200 4.200 3.885 0.315 RESID 47 (K): CA 58.352 58.352 58.609 -0.257 RESID 47 (K): CB 32.994 32.994 31.426 1.568 RESID 47 (K): H 7.589 7.589 7.233 0.356 RESID 48 (A): N 122.769 122.769 122.431 0.338 RESID 48 (A): HA 3.575 3.575 3.512 0.063 RESID 48 (A): CA 55.102 55.102 54.885 0.217 RESID 48 (A): CB 18.239 18.239 17.896 0.343 RESID 48 (A): H 8.736 8.736 8.246 0.490 RESID 49 (M): N 116.936 116.936 117.686 -0.750 RESID 49 (M): HA 4.169 4.169 4.005 0.164 RESID 49 (M): CA 58.869 58.869 59.408 -0.540 RESID 49 (M): CB 32.511 32.511 32.621 -0.110 RESID 49 (M): H 8.000 8.000 8.174 -0.174 RESID 50 (A): N 123.686 123.686 122.124 1.562 RESID 50 (A): HA 4.401 4.401 4.085 0.316 RESID 50 (A): CA 55.265 55.265 55.181 0.084 RESID 50 (A): CB 18.320 18.320 18.046 0.274 RESID 50 (A): H 7.389 7.389 8.231 -0.842 RESID 51 (V): N 118.885 118.885 118.431 0.454 RESID 51 (V): HA 3.437 3.437 3.697 -0.261 RESID 51 (V): CA 66.975 66.975 65.602 1.373 RESID 51 (V): CB 31.268 31.268 31.417 -0.149 RESID 51 (V): H 7.981 7.981 7.627 0.354 RESID 52 (A): N 121.555 121.555 122.563 -1.008 RESID 52 (A): HA 3.990 3.990 3.882 0.108 RESID 52 (A): CA 56.056 56.056 55.143 0.913 RESID 52 (A): CB 18.099 18.099 18.045 0.054 RESID 52 (A): H 8.499 8.499 8.166 0.333 RESID 53 (A): N 121.958 121.958 119.799 2.159 RESID 53 (A): HA 4.346 4.346 4.093 0.253 RESID 53 (A): CA 55.454 55.454 54.943 0.511 RESID 53 (A): CB 18.079 18.079 18.341 -0.262 RESID 53 (A): H 8.238 8.238 7.971 0.267 RESID 54 (Q): N 118.520 118.520 118.358 0.162 RESID 54 (Q): HA 4.157 4.157 4.135 0.022 RESID 54 (Q): CA 59.303 59.303 58.602 0.701 RESID 54 (Q): CB 28.684 28.684 29.025 -0.341 RESID 54 (Q): H 7.914 7.914 7.713 0.201 RESID 55 (V): N 121.643 121.643 121.307 0.336 RESID 55 (V): HA 3.673 3.673 3.905 -0.232 RESID 55 (V): CA 67.521 67.521 67.234 0.287 RESID 55 (V): CB 31.569 31.569 31.429 0.140 RESID 55 (V): H 8.915 8.915 8.687 0.228 RESID 56 (H): N 120.993 120.993 119.121 1.872 RESID 56 (H): HA 4.314 4.314 4.757 -0.443 RESID 56 (H): CA 60.994 60.994 59.111 1.883 RESID 56 (H): CB 30.226 30.226 29.967 0.259 RESID 56 (H): H 8.328 8.328 8.455 -0.127 RESID 57 (R): N 119.241 119.241 117.856 1.385 RESID 57 (R): HA 3.963 3.963 4.281 -0.318 RESID 57 (R): CA 59.269 59.269 58.526 0.743 RESID 57 (R): CB 30.220 30.220 29.991 0.229 RESID 57 (R): H 7.849 7.849 7.579 0.270 RESID 58 (E): N 116.079 116.079 119.035 -2.956 RESID 58 (E): HA 3.944 3.944 4.222 -0.278 RESID 58 (E): CA 58.351 58.351 58.151 0.200 RESID 58 (E): CB 30.571 30.571 30.139 0.432 RESID 58 (E): H 7.874 7.874 8.267 -0.393 RESID 59 (Y): N 112.274 112.274 116.265 -3.991 RESID 59 (Y): HA 4.686 4.686 4.530 0.156 RESID 59 (Y): CA 58.616 58.616 58.425 0.191 RESID 59 (Y): CB 40.589 40.589 38.676 1.913 RESID 59 (Y): H 8.303 8.303 8.348 -0.045 RESID 60 (Q): N 115.629 115.629 115.983 -0.354 RESID 60 (Q): HA 3.481 3.481 4.304 -0.823 RESID 60 (Q): CA 57.418 57.418 56.632 0.786 RESID 60 (Q): CB 25.628 25.628 26.950 -1.322 RESID 60 (Q): H 8.382 8.382 7.863 0.519 RESID 61 (V): N 114.547 114.547 117.373 -2.826 RESID 61 (V): HA 4.347 4.347 4.125 0.222 RESID 61 (V): CA 60.118 60.118 60.114 0.004 RESID 61 (V): CB 35.547 35.547 34.978 0.569 RESID 61 (V): H 6.532 6.532 7.915 -1.383 RESID 62 (E): N 125.938 125.938 129.199 -3.261 RESID 62 (E): HA 4.270 4.270 3.693 0.577 RESID 62 (E): CA 55.857 55.857 56.230 -0.373 RESID 62 (E): CB 30.334 30.334 29.801 0.533 RESID 62 (E): H 8.741 8.741 8.474 0.267 RESID 63 (L): N 127.837 127.837 128.823 -0.986 RESID 63 (L): HA 4.845 4.845 4.844 0.001 RESID 63 (L): CA 50.751 50.751 50.930 -0.179 RESID 63 (L): CB 43.313 43.313 43.088 0.225 RESID 63 (L): H 8.939 8.939 8.305 0.634 RESID 64 (P): HA 4.446 4.446 4.599 -0.153 RESID 64 (P): CA 62.060 62.060 61.953 0.107 RESID 64 (P): CB 32.346 32.346 33.252 -0.906 RESID 65 (L): N 126.325 126.325 123.429 2.896 RESID 65 (L): HA 3.772 3.772 3.880 -0.108 RESID 65 (L): CA 58.426 58.426 58.190 0.236 RESID 65 (L): CB 40.688 40.688 42.157 -1.469 RESID 65 (L): H 8.746 8.746 8.710 0.036 RESID 66 (K): N 114.157 114.157 119.097 -4.940 RESID 66 (K): HA 3.999 3.999 4.334 -0.335 RESID 66 (K): CA 59.383 59.383 59.879 -0.496 RESID 66 (K): CB 32.166 32.166 32.239 -0.073 RESID 66 (K): H 8.551 8.551 8.414 0.137 RESID 67 (V): N 119.827 119.827 119.597 0.230 RESID 67 (V): HA 3.611 3.611 3.515 0.096 RESID 67 (V): CA 65.655 65.655 65.796 -0.141 RESID 67 (V): CB 31.425 31.425 31.344 0.081 RESID 67 (V): H 7.190 7.190 7.998 -0.808 RESID 68 (L): N 120.867 120.867 121.576 -0.709 RESID 68 (L): HA 3.922 3.922 3.863 0.059 RESID 68 (L): CA 58.322 58.322 57.656 0.666 RESID 68 (L): CB 41.911 41.911 40.934 0.977 RESID 68 (L): H 6.936 6.936 7.351 -0.415 RESID 69 (F): N 112.682 112.682 117.996 -5.314 RESID 69 (F): HA 4.265 4.265 4.688 -0.423 RESID 69 (F): CA 60.265 60.265 59.982 0.283 RESID 69 (F): CB 38.725 38.725 38.764 -0.039 RESID 69 (F): H 8.201 8.201 8.456 -0.255 RESID 70 (A): N 118.803 118.803 122.403 -3.600 RESID 70 (A): HA 4.302 4.302 3.425 0.877 RESID 70 (A): CA 54.025 54.025 53.563 0.462 RESID 70 (A): CB 19.656 19.656 19.123 0.533 RESID 70 (A): H 7.448 7.448 7.233 0.215 RESID 71 (Q): N 116.280 116.280 115.415 0.865 RESID 71 (Q): HA 4.848 4.848 4.742 0.106 RESID 71 (Q): CA 53.120 53.120 52.236 0.884 RESID 71 (Q): CB 29.026 29.026 30.134 -1.108 RESID 71 (Q): H 7.561 7.561 7.951 -0.390 RESID 72 (P): HA 4.989 4.989 4.647 0.342 RESID 72 (P): CA 64.307 64.307 63.087 1.220 RESID 72 (P): CB 30.240 30.240 30.114 0.126 RESID 73 (T): N 109.972 109.972 111.598 -1.626 RESID 73 (T): HA 5.198 5.198 5.355 -0.157 RESID 73 (T): CA 59.292 59.292 59.312 -0.020 RESID 73 (T): CB 72.314 72.314 73.258 -0.944 RESID 73 (T): H 8.303 8.303 8.060 0.243 RESID 74 (I): N 125.105 125.105 123.017 2.088 RESID 74 (I): HA 3.061 3.061 3.348 -0.287 RESID 74 (I): CA 66.019 66.019 63.977 2.042 RESID 74 (I): CB 37.443 37.443 36.600 0.843 RESID 74 (I): H 9.908 9.908 9.035 0.873 RESID 75 (K): N 119.445 119.445 121.258 -1.813 RESID 75 (K): HA 3.797 3.797 4.212 -0.415 RESID 75 (K): CA 60.205 60.205 60.039 0.166 RESID 75 (K): CB 33.098 33.098 32.070 1.028 RESID 75 (K): H 9.024 9.024 7.636 1.388 RESID 76 (A): N 119.581 119.581 121.481 -1.900 RESID 76 (A): HA 4.216 4.216 4.058 0.158 RESID 76 (A): CA 54.809 54.809 54.969 -0.160 RESID 76 (A): CB 19.422 19.422 18.075 1.347 RESID 76 (A): H 7.621 7.621 8.286 -0.665 RESID 77 (L): N 121.833 121.833 118.771 3.062 RESID 77 (L): HA 4.097 4.097 3.955 0.142 RESID 77 (L): CA 57.612 57.612 57.567 0.045 RESID 77 (L): CB 42.192 42.192 41.356 0.836 RESID 77 (L): H 8.915 8.915 7.840 1.075 RESID 78 (A): N 120.481 120.481 122.187 -1.706 RESID 78 (A): HA 3.751 3.751 3.863 -0.112 RESID 78 (A): CA 55.117 55.117 55.526 -0.409 RESID 78 (A): CB 19.603 19.603 18.145 1.458 RESID 78 (A): H 9.393 9.393 8.721 0.672 RESID 79 (Q): N 117.799 117.799 118.008 -0.209 RESID 79 (Q): HA 4.069 4.069 4.022 0.047 RESID 79 (Q): CA 58.790 58.790 58.609 0.181 RESID 79 (Q): CB 28.256 28.256 28.328 -0.072 RESID 79 (Q): H 7.179 7.179 8.541 -1.362 RESID 80 (Y): N 121.754 121.754 121.956 -0.202 RESID 80 (Y): HA 3.982 3.982 4.074 -0.092 RESID 80 (Y): CA 61.965 61.965 61.627 0.338 RESID 80 (Y): CB 38.227 38.227 38.698 -0.471 RESID 80 (Y): H 7.716 7.716 7.998 -0.282 RESID 81 (V): N 117.864 117.864 118.314 -0.450 RESID 81 (V): HA 3.264 3.264 3.401 -0.137 RESID 81 (V): CA 66.719 66.719 66.162 0.557 RESID 81 (V): CB 32.032 32.032 31.657 0.375 RESID 81 (V): H 8.536 8.536 8.715 -0.179 RESID 82 (A): N 121.044 121.044 121.910 -0.866 RESID 82 (A): HA 3.931 3.931 3.745 0.186 RESID 82 (A): CA 55.130 55.130 55.326 -0.196 RESID 82 (A): CB 18.588 18.588 18.088 0.500 RESID 82 (A): H 8.420 8.420 8.027 0.393 RESID 83 (T): N 109.020 109.020 111.924 -2.904 RESID 83 (T): HA 4.081 4.081 4.144 -0.063 RESID 83 (T): CA 64.388 64.388 64.171 0.217 RESID 83 (T): CB 69.529 69.529 68.728 0.801 RESID 83 (T): H 7.558 7.558 8.127 -0.569 RESID 84 (R): N 119.856 119.856 118.956 0.900 RESID 84 (R): HA 4.199 4.199 4.211 -0.012 RESID 84 (R): CA 56.279 56.279 57.856 -1.577 RESID 84 (R): CB 30.866 30.866 30.620 0.246 RESID 84 (R): H 7.368 7.368 7.283 0.085 RESID 85 (S): N 114.607 114.607 114.758 -0.151 RESID 85 (S): HA 4.301 4.301 4.323 -0.022 RESID 85 (S): CA 58.927 58.927 61.021 -2.094 RESID 85 (S): CB 63.778 63.778 63.533 0.245 RESID 85 (S): H 7.783 7.783 8.103 -0.320 RESID 86 (H): HA 4.608 4.608 4.782 -0.174 RESID 86 (H): CA 56.102 56.102 54.305 1.797 RESID 86 (H): CB 30.233 30.233 28.994 1.239 RESID 87 (H): N 125.453 125.453 125.225 0.228 RESID 87 (H): HA 4.421 4.421 4.542 -0.121 RESID 87 (H): CA 57.381 57.381 55.555 1.826 RESID 87 (H): CB 30.430 30.430 29.707 0.723 RESID 87 (H): H 8.102 8.102 8.991 -0.889 N HA C CA CB H RESID 4 (T): 0.366 -0.157 ----- -0.747 0.284 -0.117 RESID 5 (E): 0.303 -0.237 ----- 0.974 -0.137 -0.135 RESID 6 (A): 1.457 -0.017 ----- 0.321 0.039 0.654 RESID 7 (Q): 1.757 -0.074 ----- 0.211 -0.098 -0.067 RESID 8 (Y): 3.158 0.037 ----- 1.424 0.121 -0.068 RESID 9 (V): -0.258 -0.048 ----- 1.162 -0.158 -1.100 RESID 10 (A): 1.795 -0.571 ----- -0.308 -0.695 0.110 RESID 11 (P): ----- -0.180 ----- 0.824 0.601 ----- RESID 12 (T): 2.529 0.090 ----- -0.052 2.142 1.835 RESID 13 (N): -2.785 -0.112 ----- 0.409 -0.945 -0.397 RESID 14 (A): ----- -0.091 ----- 0.755 0.283 ----- RESID 15 (V): 1.458 0.365 ----- -0.843 0.073 -0.173 RESID 16 (E): -1.103 -0.395 ----- -0.448 1.795 -0.154 RESID 17 (S): -0.887 -0.198 ----- 1.561 -0.092 0.082 RESID 18 (K): 2.733 0.152 ----- -1.526 -2.474 0.574 RESID 19 (L): -1.246 0.013 ----- -0.040 0.655 0.950 RESID 20 (A): 1.711 0.109 ----- 1.371 -1.267 0.222 RESID 21 (E): 0.959 0.035 ----- 0.733 0.193 0.107 RESID 22 (I): 0.266 -0.151 ----- 2.875 1.918 1.109 RESID 23 (W): 0.809 -0.141 ----- 0.408 1.025 1.522 RESID 24 (E): 0.909 0.164 ----- 0.828 0.403 0.770 RESID 25 (R): 0.677 0.021 ----- 0.629 0.702 0.288 RESID 26 (V): 0.790 -0.190 ----- 0.969 0.541 1.175 RESID 27 (L): 0.587 -0.028 ----- 0.043 0.443 0.659 RESID 28 (G): 1.964 ----- ----- 1.340 ----- 0.114 RESID 29 (V): -0.583 -0.193 ----- 0.513 1.611 -0.307 RESID 30 (S): -0.981 -0.082 ----- -1.127 1.531 -0.102 RESID 31 (G): -4.343 ----- ----- 1.768 ----- -0.788 RESID 32 (I): -0.071 -0.625 ----- 3.827 0.962 0.491 RESID 33 (G): 2.055 ----- ----- 0.866 ----- -0.347 RESID 34 (I): -6.199 -0.079 ----- 0.644 -0.839 -0.097 RESID 35 (L): 3.402 0.005 ----- -0.352 0.828 0.260 RESID 36 (D): 1.208 -0.185 ----- 2.142 -0.543 -0.480 RESID 37 (N): 0.648 -0.083 ----- -0.031 1.139 0.362 RESID 38 (F): -0.801 -0.396 ----- -0.702 2.007 0.608 RESID 39 (F): -2.884 -0.483 ----- -1.091 -0.433 0.019 RESID 40 (Q): -0.412 0.228 ----- -1.154 0.902 0.281 RESID 41 (I): -5.808 0.570 ----- -0.766 -0.294 -0.522 RESID 42 (G): -0.068 ----- ----- 0.043 ----- -0.070 RESID 43 (G): 0.466 ----- ----- 1.654 ----- 0.336 RESID 44 (H): -5.088 -0.064 ----- -0.146 0.953 -1.502 RESID 45 (A): ----- 0.083 ----- 1.941 0.443 ----- RESID 46 (L): -1.031 0.413 ----- 0.500 -0.481 0.343 RESID 47 (K): 0.864 0.315 ----- -0.257 1.568 0.356 RESID 48 (A): 0.338 0.063 ----- 0.217 0.343 0.490 RESID 49 (M): -0.750 0.164 ----- -0.540 -0.110 -0.174 RESID 50 (A): 1.562 0.316 ----- 0.084 0.274 -0.842 RESID 51 (V): 0.454 -0.261 ----- 1.373 -0.149 0.354 RESID 52 (A): -1.008 0.108 ----- 0.913 0.054 0.333 RESID 53 (A): 2.159 0.253 ----- 0.511 -0.262 0.267 RESID 54 (Q): 0.162 0.022 ----- 0.701 -0.341 0.201 RESID 55 (V): 0.336 -0.232 ----- 0.287 0.140 0.228 RESID 56 (H): 1.872 -0.443 ----- 1.883 0.259 -0.127 RESID 57 (R): 1.385 -0.318 ----- 0.743 0.229 0.270 RESID 58 (E): -2.956 -0.278 ----- 0.200 0.432 -0.393 RESID 59 (Y): -3.991 0.156 ----- 0.191 1.913 -0.045 RESID 60 (Q): -0.354 -0.823 ----- 0.786 -1.322 0.519 RESID 61 (V): -2.826 0.222 ----- 0.004 0.569 -1.383 RESID 62 (E): -3.261 0.577 ----- -0.373 0.533 0.267 RESID 63 (L): -0.986 0.001 ----- -0.179 0.225 0.634 RESID 64 (P): ----- -0.153 ----- 0.107 -0.906 ----- RESID 65 (L): 2.896 -0.108 ----- 0.236 -1.469 0.036 RESID 66 (K): -4.940 -0.335 ----- -0.496 -0.073 0.137 RESID 67 (V): 0.230 0.096 ----- -0.141 0.081 -0.808 RESID 68 (L): -0.709 0.059 ----- 0.666 0.977 -0.415 RESID 69 (F): -5.314 -0.423 ----- 0.283 -0.039 -0.255 RESID 70 (A): -3.600 0.877 ----- 0.462 0.533 0.215 RESID 71 (Q): 0.865 0.106 ----- 0.884 -1.108 -0.390 RESID 72 (P): ----- 0.342 ----- 1.220 0.126 ----- RESID 73 (T): -1.626 -0.157 ----- -0.020 -0.944 0.243 RESID 74 (I): 2.088 -0.287 ----- 2.042 0.843 0.873 RESID 75 (K): -1.813 -0.415 ----- 0.166 1.028 1.388 RESID 76 (A): -1.900 0.158 ----- -0.160 1.347 -0.665 RESID 77 (L): 3.062 0.142 ----- 0.045 0.836 1.075 RESID 78 (A): -1.706 -0.112 ----- -0.409 1.458 0.672 RESID 79 (Q): -0.209 0.047 ----- 0.181 -0.072 -1.362 RESID 80 (Y): -0.202 -0.092 ----- 0.338 -0.471 -0.282 RESID 81 (V): -0.450 -0.137 ----- 0.557 0.375 -0.179 RESID 82 (A): -0.866 0.186 ----- -0.196 0.500 0.393 RESID 83 (T): -2.904 -0.063 ----- 0.217 0.801 -0.569 RESID 84 (R): 0.900 -0.012 ----- -1.577 0.246 0.085 RESID 85 (S): -0.151 -0.022 ----- -2.094 0.245 -0.320 RESID 86 (H): ----- -0.174 ----- 1.797 1.239 ----- RESID 87 (H): 0.228 -0.121 ----- 1.826 0.723 -0.889 DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 78 Average Difference: 0.329 +/- 2.180 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 90 Average Difference: 0.082 +/- 0.367 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: 1.084 ppm Count: 85 Average Difference: -0.429 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 0.903 ppm Count: 80 Average Difference: -0.287 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 78 Average Difference: -0.082 +/- 0.629 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.095 0.065 RESID 3 (V): CA 63.130 63.130 62.831 0.299 RESID 3 (V): CB 32.605 32.605 32.343 0.262 RESID 4 (T): N 117.074 117.074 115.272 1.802 RESID 4 (T): HA 4.454 4.454 4.337 0.117 RESID 4 (T): CA 61.454 61.454 63.457 -2.003 RESID 4 (T): CB 70.203 70.203 69.042 1.161 RESID 4 (T): H 8.269 8.269 7.577 0.692 RESID 5 (E): N 122.628 122.628 121.243 1.385 RESID 5 (E): HA 4.305 4.305 3.902 0.403 RESID 5 (E): CA 56.689 56.689 57.427 -0.738 RESID 5 (E): CB 30.297 30.297 29.624 0.673 RESID 5 (E): H 8.465 8.465 8.845 -0.380 RESID 6 (A): N 124.915 124.915 121.712 3.203 RESID 6 (A): HA 4.301 4.301 4.159 0.142 RESID 6 (A): CA 52.392 52.392 52.973 -0.581 RESID 6 (A): CB 19.520 19.520 19.365 0.155 RESID 6 (A): H 8.333 8.333 7.225 1.108 RESID 7 (Q): N 120.476 120.476 123.931 -3.455 RESID 7 (Q): HA 4.275 4.275 4.160 0.115 RESID 7 (Q): CA 55.512 55.512 56.306 -0.794 RESID 7 (Q): CB 29.495 29.495 29.408 0.087 RESID 7 (Q): H 8.340 8.340 8.187 0.153 RESID 8 (Y): N 124.499 124.499 125.216 -0.717 RESID 8 (Y): HA 4.386 4.386 4.545 -0.159 RESID 8 (Y): CA 60.233 60.233 58.547 1.686 RESID 8 (Y): CB 38.173 38.173 38.480 -0.307 RESID 8 (Y): H 8.506 8.506 8.534 -0.028 RESID 9 (V): N 130.011 130.011 129.943 0.068 RESID 9 (V): HA 3.748 3.748 3.953 -0.205 RESID 9 (V): CA 61.317 61.317 61.058 0.259 RESID 9 (V): CB 34.738 34.738 34.503 0.235 RESID 9 (V): H 6.756 6.756 8.383 -1.627 RESID 10 (A): N 130.264 130.264 131.366 -1.102 RESID 10 (A): HA 4.172 4.172 4.547 -0.375 RESID 10 (A): CA 50.602 50.602 50.274 0.328 RESID 10 (A): CB 17.676 17.676 18.383 -0.707 RESID 10 (A): H 8.125 8.125 8.203 -0.078 RESID 11 (P): HA 4.186 4.186 4.383 -0.197 RESID 11 (P): CA 63.808 63.808 62.920 0.888 RESID 11 (P): CB 32.674 32.674 32.236 0.438 RESID 12 (T): N 113.591 113.591 110.210 3.381 RESID 12 (T): HA 4.469 4.469 4.332 0.137 RESID 12 (T): CA 61.950 61.950 61.395 0.555 RESID 12 (T): CB 71.622 71.622 69.789 1.833 RESID 12 (T): H 9.701 9.701 8.135 1.566 RESID 13 (N): N 116.088 116.088 120.650 -4.562 RESID 13 (N): HA 4.771 4.771 4.799 -0.028 RESID 13 (N): CA 51.947 51.947 52.432 -0.485 RESID 13 (N): CB 39.736 39.736 39.940 -0.204 RESID 13 (N): H 7.423 7.423 7.786 -0.363 RESID 14 (A): HA 4.136 4.136 4.170 -0.034 RESID 14 (A): CA 55.484 55.484 54.690 0.795 RESID 14 (A): CB 19.020 19.020 18.884 0.136 RESID 15 (V): N 120.332 120.332 118.077 2.255 RESID 15 (V): HA 4.191 4.191 3.825 0.366 RESID 15 (V): CA 65.158 65.158 66.489 -1.331 RESID 15 (V): CB 31.513 31.513 31.172 0.341 RESID 15 (V): H 7.938 7.938 8.052 -0.114 RESID 16 (E): N 118.751 118.751 119.592 -0.841 RESID 16 (E): HA 3.550 3.550 3.921 -0.371 RESID 16 (E): CA 59.495 59.495 59.954 -0.459 RESID 16 (E): CB 30.851 30.851 29.051 1.800 RESID 16 (E): H 8.470 8.470 8.670 -0.200 RESID 17 (S): N 112.637 112.637 115.242 -2.605 RESID 17 (S): HA 3.968 3.968 3.999 -0.031 RESID 17 (S): CA 62.523 62.523 61.730 0.793 RESID 17 (S): CB 62.669 62.669 62.895 -0.226 RESID 17 (S): H 8.386 8.386 7.991 0.395 RESID 18 (K): N 124.394 124.394 121.557 2.837 RESID 18 (K): HA 4.287 4.287 4.098 0.189 RESID 18 (K): CA 57.421 57.421 59.204 -1.783 RESID 18 (K): CB 30.018 30.018 32.386 -2.368 RESID 18 (K): H 8.104 8.104 7.460 0.644 RESID 19 (L): N 118.589 118.589 119.220 -0.631 RESID 19 (L): HA 4.027 4.027 4.097 -0.070 RESID 19 (L): CA 58.178 58.178 58.192 -0.014 RESID 19 (L): CB 42.135 42.135 41.584 0.551 RESID 19 (L): H 8.742 8.742 7.893 0.849 RESID 20 (A): N 121.037 121.037 121.198 -0.161 RESID 20 (A): HA 3.775 3.775 3.587 0.188 RESID 20 (A): CA 56.194 56.194 54.879 1.315 RESID 20 (A): CB 16.862 16.862 17.946 -1.084 RESID 20 (A): H 8.199 8.199 7.948 0.251 RESID 21 (E): N 118.948 118.948 119.156 -0.208 RESID 21 (E): HA 4.129 4.129 4.030 0.099 RESID 21 (E): CA 59.788 59.788 59.536 0.252 RESID 21 (E): CB 29.887 29.887 29.637 0.250 RESID 21 (E): H 7.716 7.716 7.927 -0.211 RESID 22 (I): N 120.355 120.355 119.761 0.594 RESID 22 (I): HA 3.780 3.780 3.848 -0.068 RESID 22 (I): CA 65.850 65.850 65.047 0.803 RESID 22 (I): CB 38.677 38.677 38.094 0.583 RESID 22 (I): H 8.409 8.409 7.407 1.002 RESID 23 (W): N 120.272 120.272 119.561 0.711 RESID 23 (W): HA 4.191 4.191 4.343 -0.152 RESID 23 (W): CA 61.819 61.819 60.243 1.576 RESID 23 (W): CB 29.177 29.177 28.487 0.690 RESID 23 (W): H 9.551 9.551 7.725 1.826 RESID 24 (E): N 119.281 119.281 117.130 2.151 RESID 24 (E): HA 4.210 4.210 4.100 0.110 RESID 24 (E): CA 60.695 60.695 59.388 1.307 RESID 24 (E): CB 29.397 29.397 28.759 0.638 RESID 24 (E): H 9.039 9.039 8.096 0.943 RESID 25 (R): N 119.408 119.408 118.503 0.905 RESID 25 (R): HA 4.205 4.205 4.227 -0.022 RESID 25 (R): CA 59.015 59.015 58.300 0.715 RESID 25 (R): CB 30.246 30.246 30.272 -0.026 RESID 25 (R): H 8.060 8.060 7.701 0.359 RESID 26 (V): N 119.220 119.220 118.208 1.012 RESID 26 (V): HA 3.782 3.782 4.033 -0.251 RESID 26 (V): CA 65.845 65.845 64.767 1.077 RESID 26 (V): CB 32.717 32.717 33.108 -0.391 RESID 26 (V): H 8.475 8.475 7.660 0.815 RESID 27 (L): N 116.095 116.095 117.439 -1.344 RESID 27 (L): HA 4.018 4.018 4.198 -0.180 RESID 27 (L): CA 55.757 55.757 56.158 -0.401 RESID 27 (L): CB 42.504 42.504 42.617 -0.112 RESID 27 (L): H 9.005 9.005 8.537 0.468 RESID 28 (G): N 108.722 108.722 107.744 0.978 RESID 28 (G): CA 46.721 46.721 45.386 1.335 RESID 28 (G): H 8.056 8.056 7.935 0.121 RESID 29 (V): N 115.103 115.103 116.160 -1.057 RESID 29 (V): HA 4.457 4.457 4.672 -0.215 RESID 29 (V): CA 59.845 59.845 59.352 0.493 RESID 29 (V): CB 35.477 35.477 34.091 1.386 RESID 29 (V): H 7.044 7.044 7.539 -0.495 RESID 30 (S): N 115.417 115.417 116.176 -0.759 RESID 30 (S): HA 4.683 4.683 4.801 -0.118 RESID 30 (S): CA 56.970 56.970 58.461 -1.491 RESID 30 (S): CB 65.294 65.294 64.301 0.993 RESID 30 (S): H 8.151 8.151 8.294 -0.143 RESID 31 (G): N 112.008 112.008 116.616 -4.608 RESID 31 (G): CA 46.545 46.545 44.825 1.720 RESID 31 (G): H 8.573 8.573 9.574 -1.001 RESID 32 (I): N 121.204 121.204 121.856 -0.652 RESID 32 (I): HA 3.898 3.898 4.110 -0.212 RESID 32 (I): CA 63.126 63.126 60.751 2.376 RESID 32 (I): CB 38.993 38.993 38.526 0.467 RESID 32 (I): H 8.241 8.241 7.991 0.250 RESID 33 (G): N 115.038 115.038 111.420 3.618 RESID 33 (G): CA 44.330 44.330 43.813 0.517 RESID 33 (G): H 8.760 8.760 8.046 0.714 RESID 34 (I): N 110.067 110.067 116.618 -6.551 RESID 34 (I): HA 4.017 4.017 4.015 0.002 RESID 34 (I): CA 64.500 64.500 64.254 0.246 RESID 34 (I): CB 37.731 37.731 38.678 -0.947 RESID 34 (I): H 8.566 8.566 8.604 -0.038 RESID 35 (L): N 117.052 117.052 113.588 3.464 RESID 35 (L): HA 4.692 4.692 4.629 0.063 RESID 35 (L): CA 53.247 53.247 53.496 -0.249 RESID 35 (L): CB 42.094 42.094 41.169 0.925 RESID 35 (L): H 8.191 8.191 8.004 0.187 RESID 36 (D): N 121.535 121.535 122.875 -1.340 RESID 36 (D): HA 4.387 4.387 4.562 -0.175 RESID 36 (D): CA 55.244 55.244 55.996 -0.752 RESID 36 (D): CB 41.170 41.170 41.591 -0.421 RESID 36 (D): H 7.098 7.098 7.398 -0.300 RESID 37 (N): N 123.266 123.266 123.581 -0.315 RESID 37 (N): HA 4.954 4.954 5.064 -0.110 RESID 37 (N): CA 53.319 53.319 52.756 0.563 RESID 37 (N): CB 39.610 39.610 38.529 1.081 RESID 37 (N): H 9.116 9.116 8.712 0.404 RESID 38 (F): N 126.469 126.469 127.767 -1.298 RESID 38 (F): HA 3.393 3.393 3.808 -0.415 RESID 38 (F): CA 61.965 61.965 62.688 -0.723 RESID 38 (F): CB 40.851 40.851 38.792 2.059 RESID 38 (F): H 9.344 9.344 8.813 0.531 RESID 39 (F): N 112.189 112.189 114.015 -1.826 RESID 39 (F): HA 3.933 3.933 4.567 -0.634 RESID 39 (F): CA 59.682 59.682 60.194 -0.512 RESID 39 (F): CB 38.040 38.040 38.540 -0.500 RESID 39 (F): H 8.052 8.052 8.098 -0.046 RESID 40 (Q): N 119.928 119.928 119.268 0.660 RESID 40 (Q): HA 4.392 4.392 4.180 0.212 RESID 40 (Q): CA 57.191 57.191 57.981 -0.790 RESID 40 (Q): CB 29.466 29.466 28.911 0.555 RESID 40 (Q): H 8.297 8.297 7.807 0.490 RESID 41 (I): N 110.997 110.997 117.302 -6.305 RESID 41 (I): HA 4.493 4.493 3.840 0.653 RESID 41 (I): CA 61.348 61.348 63.172 -1.824 RESID 41 (I): CB 37.882 37.882 38.639 -0.757 RESID 41 (I): H 7.133 7.133 7.976 -0.843 RESID 42 (G): N 106.355 106.355 104.912 1.443 RESID 42 (G): CA 44.679 44.679 44.510 0.169 RESID 42 (G): H 7.433 7.433 7.426 0.007 RESID 43 (G): N 107.808 107.808 108.451 -0.643 RESID 43 (G): CA 45.389 45.389 43.967 1.422 RESID 43 (G): H 7.826 7.826 7.668 0.158 RESID 44 (H): N 112.337 112.337 117.614 -5.277 RESID 44 (H): HA 4.979 4.979 5.046 -0.067 RESID 44 (H): CA 54.773 54.773 54.413 0.360 RESID 44 (H): CB 31.867 31.867 31.474 0.393 RESID 44 (H): H 6.369 6.369 7.831 -1.462 RESID 45 (A): HA 4.264 4.264 4.278 -0.014 RESID 45 (A): CA 57.581 57.581 55.510 2.071 RESID 45 (A): CB 18.718 18.718 18.328 0.390 RESID 46 (L): N 117.791 117.791 118.270 -0.479 RESID 46 (L): HA 4.420 4.420 4.095 0.325 RESID 46 (L): CA 58.559 58.559 58.457 0.102 RESID 46 (L): CB 41.652 41.652 42.009 -0.357 RESID 46 (L): H 8.807 8.807 8.303 0.504 RESID 47 (K): N 118.822 118.822 118.250 0.572 RESID 47 (K): HA 4.200 4.200 3.863 0.337 RESID 47 (K): CA 58.352 58.352 58.405 -0.053 RESID 47 (K): CB 32.994 32.994 31.298 1.696 RESID 47 (K): H 7.589 7.589 7.161 0.428 RESID 48 (A): N 122.769 122.769 121.139 1.630 RESID 48 (A): HA 3.575 3.575 3.508 0.067 RESID 48 (A): CA 55.102 55.102 54.913 0.189 RESID 48 (A): CB 18.239 18.239 17.966 0.273 RESID 48 (A): H 8.736 8.736 8.239 0.497 RESID 49 (M): N 116.936 116.936 117.613 -0.677 RESID 49 (M): HA 4.169 4.169 4.084 0.085 RESID 49 (M): CA 58.869 58.869 59.042 -0.173 RESID 49 (M): CB 32.511 32.511 32.630 -0.119 RESID 49 (M): H 8.000 8.000 7.506 0.494 RESID 50 (A): N 123.686 123.686 122.862 0.824 RESID 50 (A): HA 4.401 4.401 4.083 0.318 RESID 50 (A): CA 55.265 55.265 55.216 0.049 RESID 50 (A): CB 18.320 18.320 17.974 0.346 RESID 50 (A): H 7.389 7.389 7.748 -0.359 RESID 51 (V): N 118.885 118.885 118.814 0.071 RESID 51 (V): HA 3.437 3.437 3.644 -0.207 RESID 51 (V): CA 66.975 66.975 65.864 1.111 RESID 51 (V): CB 31.268 31.268 30.851 0.417 RESID 51 (V): H 7.981 7.981 7.971 0.010 RESID 52 (A): N 121.555 121.555 122.332 -0.777 RESID 52 (A): HA 3.990 3.990 3.867 0.123 RESID 52 (A): CA 56.056 56.056 55.156 0.900 RESID 52 (A): CB 18.099 18.099 18.076 0.023 RESID 52 (A): H 8.499 8.499 7.474 1.025 RESID 53 (A): N 121.958 121.958 120.845 1.113 RESID 53 (A): HA 4.346 4.346 3.919 0.427 RESID 53 (A): CA 55.454 55.454 55.216 0.238 RESID 53 (A): CB 18.079 18.079 18.279 -0.200 RESID 53 (A): H 8.238 8.238 8.075 0.163 RESID 54 (Q): N 118.520 118.520 117.955 0.565 RESID 54 (Q): HA 4.157 4.157 4.157 0.001 RESID 54 (Q): CA 59.303 59.303 58.501 0.802 RESID 54 (Q): CB 28.684 28.684 28.885 -0.201 RESID 54 (Q): H 7.914 7.914 7.810 0.104 RESID 55 (V): N 121.643 121.643 121.559 0.084 RESID 55 (V): HA 3.673 3.673 3.818 -0.145 RESID 55 (V): CA 67.521 67.521 67.176 0.345 RESID 55 (V): CB 31.569 31.569 31.750 -0.181 RESID 55 (V): H 8.915 8.915 8.412 0.503 RESID 56 (H): N 120.993 120.993 119.466 1.527 RESID 56 (H): HA 4.314 4.314 4.588 -0.274 RESID 56 (H): CA 60.994 60.994 58.879 2.115 RESID 56 (H): CB 30.226 30.226 29.842 0.384 RESID 56 (H): H 8.328 8.328 8.608 -0.280 RESID 57 (R): N 119.241 119.241 117.575 1.666 RESID 57 (R): HA 3.963 3.963 4.169 -0.206 RESID 57 (R): CA 59.269 59.269 58.552 0.717 RESID 57 (R): CB 30.220 30.220 29.903 0.317 RESID 57 (R): H 7.849 7.849 7.641 0.208 RESID 58 (E): N 116.079 116.079 119.172 -3.093 RESID 58 (E): HA 3.944 3.944 4.209 -0.265 RESID 58 (E): CA 58.351 58.351 58.436 -0.085 RESID 58 (E): CB 30.571 30.571 30.333 0.238 RESID 58 (E): H 7.874 7.874 8.027 -0.153 RESID 59 (Y): N 112.274 112.274 116.579 -4.305 RESID 59 (Y): HA 4.686 4.686 4.548 0.138 RESID 59 (Y): CA 58.616 58.616 58.031 0.585 RESID 59 (Y): CB 40.589 40.589 38.264 2.325 RESID 59 (Y): H 8.303 8.303 8.469 -0.166 RESID 60 (Q): N 115.629 115.629 115.703 -0.074 RESID 60 (Q): HA 3.481 3.481 4.260 -0.779 RESID 60 (Q): CA 57.418 57.418 56.819 0.599 RESID 60 (Q): CB 25.628 25.628 26.658 -1.030 RESID 60 (Q): H 8.382 8.382 7.794 0.588 RESID 61 (V): N 114.547 114.547 116.448 -1.901 RESID 61 (V): HA 4.347 4.347 4.251 0.096 RESID 61 (V): CA 60.118 60.118 60.392 -0.274 RESID 61 (V): CB 35.547 35.547 34.119 1.428 RESID 61 (V): H 6.532 6.532 8.018 -1.486 RESID 62 (E): N 125.938 125.938 128.700 -2.762 RESID 62 (E): HA 4.270 4.270 3.421 0.849 RESID 62 (E): CA 55.857 55.857 57.087 -1.230 RESID 62 (E): CB 30.334 30.334 29.678 0.656 RESID 62 (E): H 8.741 8.741 8.264 0.477 RESID 63 (L): N 127.837 127.837 128.362 -0.525 RESID 63 (L): HA 4.845 4.845 4.815 0.030 RESID 63 (L): CA 50.751 50.751 51.405 -0.654 RESID 63 (L): CB 43.313 43.313 43.108 0.205 RESID 63 (L): H 8.939 8.939 8.463 0.476 RESID 64 (P): HA 4.446 4.446 4.500 -0.054 RESID 64 (P): CA 62.060 62.060 62.181 -0.121 RESID 64 (P): CB 32.346 32.346 32.636 -0.290 RESID 65 (L): N 126.325 126.325 124.607 1.718 RESID 65 (L): HA 3.772 3.772 3.930 -0.158 RESID 65 (L): CA 58.426 58.426 57.554 0.872 RESID 65 (L): CB 40.688 40.688 41.591 -0.903 RESID 65 (L): H 8.746 8.746 8.811 -0.065 RESID 66 (K): N 114.157 114.157 117.720 -3.563 RESID 66 (K): HA 3.999 3.999 4.280 -0.281 RESID 66 (K): CA 59.383 59.383 59.299 0.084 RESID 66 (K): CB 32.166 32.166 31.688 0.478 RESID 66 (K): H 8.551 8.551 8.063 0.488 RESID 67 (V): N 119.827 119.827 119.169 0.658 RESID 67 (V): HA 3.611 3.611 3.673 -0.062 RESID 67 (V): CA 65.655 65.655 64.486 1.169 RESID 67 (V): CB 31.425 31.425 31.324 0.101 RESID 67 (V): H 7.190 7.190 7.791 -0.601 RESID 68 (L): N 120.867 120.867 122.817 -1.950 RESID 68 (L): HA 3.922 3.922 3.861 0.061 RESID 68 (L): CA 58.322 58.322 57.871 0.451 RESID 68 (L): CB 41.911 41.911 40.844 1.067 RESID 68 (L): H 6.936 6.936 7.302 -0.366 RESID 69 (F): N 112.682 112.682 117.379 -4.697 RESID 69 (F): HA 4.265 4.265 4.655 -0.390 RESID 69 (F): CA 60.265 60.265 60.016 0.249 RESID 69 (F): CB 38.725 38.725 38.236 0.489 RESID 69 (F): H 8.201 8.201 8.532 -0.331 RESID 70 (A): N 118.803 118.803 121.881 -3.078 RESID 70 (A): HA 4.302 4.302 3.665 0.637 RESID 70 (A): CA 54.025 54.025 53.383 0.642 RESID 70 (A): CB 19.656 19.656 18.928 0.728 RESID 70 (A): H 7.448 7.448 7.034 0.414 RESID 71 (Q): N 116.280 116.280 115.444 0.836 RESID 71 (Q): HA 4.848 4.848 4.729 0.119 RESID 71 (Q): CA 53.120 53.120 52.256 0.864 RESID 71 (Q): CB 29.026 29.026 29.851 -0.825 RESID 71 (Q): H 7.561 7.561 7.923 -0.362 RESID 72 (P): HA 4.989 4.989 4.636 0.352 RESID 72 (P): CA 64.307 64.307 63.012 1.295 RESID 72 (P): CB 30.240 30.240 30.538 -0.298 RESID 73 (T): N 109.972 109.972 111.035 -1.063 RESID 73 (T): HA 5.198 5.198 5.198 -0.000 RESID 73 (T): CA 59.292 59.292 59.394 -0.102 RESID 73 (T): CB 72.314 72.314 72.908 -0.594 RESID 73 (T): H 8.303 8.303 8.030 0.273 RESID 74 (I): N 125.105 125.105 123.839 1.266 RESID 74 (I): HA 3.061 3.061 3.375 -0.314 RESID 74 (I): CA 66.019 66.019 63.632 2.387 RESID 74 (I): CB 37.443 37.443 36.824 0.619 RESID 74 (I): H 9.908 9.908 9.085 0.823 RESID 75 (K): N 119.445 119.445 121.240 -1.795 RESID 75 (K): HA 3.797 3.797 4.122 -0.325 RESID 75 (K): CA 60.205 60.205 60.206 -0.001 RESID 75 (K): CB 33.098 33.098 32.151 0.947 RESID 75 (K): H 9.024 9.024 8.284 0.741 RESID 76 (A): N 119.581 119.581 120.830 -1.249 RESID 76 (A): HA 4.216 4.216 4.134 0.082 RESID 76 (A): CA 54.809 54.809 54.904 -0.095 RESID 76 (A): CB 19.422 19.422 18.053 1.369 RESID 76 (A): H 7.621 7.621 8.203 -0.582 RESID 77 (L): N 121.833 121.833 118.787 3.046 RESID 77 (L): HA 4.097 4.097 3.958 0.139 RESID 77 (L): CA 57.612 57.612 57.618 -0.006 RESID 77 (L): CB 42.192 42.192 41.411 0.781 RESID 77 (L): H 8.915 8.915 7.896 1.019 RESID 78 (A): N 120.481 120.481 122.497 -2.016 RESID 78 (A): HA 3.751 3.751 3.889 -0.138 RESID 78 (A): CA 55.117 55.117 55.587 -0.470 RESID 78 (A): CB 19.603 19.603 18.276 1.327 RESID 78 (A): H 9.393 9.393 8.645 0.748 RESID 79 (Q): N 117.799 117.799 117.640 0.159 RESID 79 (Q): HA 4.069 4.069 3.997 0.072 RESID 79 (Q): CA 58.790 58.790 58.525 0.265 RESID 79 (Q): CB 28.256 28.256 28.474 -0.217 RESID 79 (Q): H 7.179 7.179 7.973 -0.794 RESID 80 (Y): N 121.754 121.754 122.427 -0.673 RESID 80 (Y): HA 3.982 3.982 4.108 -0.126 RESID 80 (Y): CA 61.965 61.965 61.503 0.462 RESID 80 (Y): CB 38.227 38.227 38.775 -0.548 RESID 80 (Y): H 7.716 7.716 7.918 -0.202 RESID 81 (V): N 117.864 117.864 118.780 -0.916 RESID 81 (V): HA 3.264 3.264 3.445 -0.181 RESID 81 (V): CA 66.719 66.719 66.269 0.450 RESID 81 (V): CB 32.032 32.032 31.003 1.029 RESID 81 (V): H 8.536 8.536 8.666 -0.130 RESID 82 (A): N 121.044 121.044 122.282 -1.238 RESID 82 (A): HA 3.931 3.931 4.016 -0.085 RESID 82 (A): CA 55.130 55.130 55.663 -0.533 RESID 82 (A): CB 18.588 18.588 18.261 0.327 RESID 82 (A): H 8.420 8.420 8.379 0.041 RESID 83 (T): N 109.020 109.020 110.764 -1.744 RESID 83 (T): HA 4.081 4.081 4.117 -0.036 RESID 83 (T): CA 64.388 64.388 64.513 -0.125 RESID 83 (T): CB 69.529 69.529 68.625 0.904 RESID 83 (T): H 7.558 7.558 7.596 -0.038 RESID 84 (R): N 119.856 119.856 119.676 0.180 RESID 84 (R): HA 4.199 4.199 4.186 0.013 RESID 84 (R): CA 56.279 56.279 58.503 -2.224 RESID 84 (R): CB 30.866 30.866 30.230 0.636 RESID 84 (R): H 7.368 7.368 7.247 0.121 RESID 85 (S): N 114.607 114.607 111.303 3.304 RESID 85 (S): HA 4.301 4.301 4.338 -0.037 RESID 85 (S): CA 58.927 58.927 58.207 0.720 RESID 85 (S): CB 63.778 63.778 63.530 0.248 RESID 85 (S): H 7.783 7.783 7.835 -0.052 RESID 86 (H): HA 4.608 4.608 4.378 0.230 RESID 86 (H): CA 56.102 56.102 56.815 -0.713 RESID 86 (H): CB 30.233 30.233 30.019 0.214 RESID 87 (H): N 125.453 125.453 128.951 -3.498 RESID 87 (H): HA 4.421 4.421 4.494 -0.073 RESID 87 (H): CA 57.381 57.381 55.825 1.556 RESID 87 (H): CB 30.430 30.430 27.477 2.953 RESID 87 (H): H 8.102 8.102 8.782 -0.680 N HA C CA CB H RESID 4 (T): 1.802 0.117 ----- -2.003 1.161 0.692 RESID 5 (E): 1.385 0.403 ----- -0.738 0.673 -0.380 RESID 6 (A): 3.203 0.142 ----- -0.581 0.155 1.108 RESID 7 (Q): -3.455 0.115 ----- -0.794 0.087 0.153 RESID 8 (Y): -0.717 -0.159 ----- 1.686 -0.307 -0.028 RESID 9 (V): 0.068 -0.205 ----- 0.259 0.235 -1.627 RESID 10 (A): -1.102 -0.375 ----- 0.328 -0.707 -0.078 RESID 11 (P): ----- -0.197 ----- 0.888 0.438 ----- RESID 12 (T): 3.381 0.137 ----- 0.555 1.833 1.566 RESID 13 (N): -4.562 -0.028 ----- -0.485 -0.204 -0.363 RESID 14 (A): ----- -0.034 ----- 0.795 0.136 ----- RESID 15 (V): 2.255 0.366 ----- -1.331 0.341 -0.114 RESID 16 (E): -0.841 -0.371 ----- -0.459 1.800 -0.200 RESID 17 (S): -2.605 -0.031 ----- 0.793 -0.226 0.395 RESID 18 (K): 2.837 0.189 ----- -1.783 -2.368 0.644 RESID 19 (L): -0.631 -0.070 ----- -0.014 0.551 0.849 RESID 20 (A): -0.161 0.188 ----- 1.315 -1.084 0.251 RESID 21 (E): -0.208 0.099 ----- 0.252 0.250 -0.211 RESID 22 (I): 0.594 -0.068 ----- 0.803 0.583 1.002 RESID 23 (W): 0.711 -0.152 ----- 1.576 0.690 1.826 RESID 24 (E): 2.151 0.110 ----- 1.307 0.638 0.943 RESID 25 (R): 0.905 -0.022 ----- 0.715 -0.026 0.359 RESID 26 (V): 1.012 -0.251 ----- 1.077 -0.391 0.815 RESID 27 (L): -1.344 -0.180 ----- -0.401 -0.112 0.468 RESID 28 (G): 0.978 ----- ----- 1.335 ----- 0.121 RESID 29 (V): -1.057 -0.215 ----- 0.493 1.386 -0.495 RESID 30 (S): -0.759 -0.118 ----- -1.491 0.993 -0.143 RESID 31 (G): -4.608 ----- ----- 1.720 ----- -1.001 RESID 32 (I): -0.652 -0.212 ----- 2.376 0.467 0.250 RESID 33 (G): 3.618 ----- ----- 0.517 ----- 0.714 RESID 34 (I): -6.551 0.002 ----- 0.246 -0.947 -0.038 RESID 35 (L): 3.464 0.063 ----- -0.249 0.925 0.187 RESID 36 (D): -1.340 -0.175 ----- -0.752 -0.421 -0.300 RESID 37 (N): -0.315 -0.110 ----- 0.563 1.081 0.404 RESID 38 (F): -1.298 -0.415 ----- -0.723 2.059 0.531 RESID 39 (F): -1.826 -0.634 ----- -0.512 -0.500 -0.046 RESID 40 (Q): 0.660 0.212 ----- -0.790 0.555 0.490 RESID 41 (I): -6.305 0.653 ----- -1.824 -0.757 -0.843 RESID 42 (G): 1.443 ----- ----- 0.169 ----- 0.007 RESID 43 (G): -0.643 ----- ----- 1.422 ----- 0.158 RESID 44 (H): -5.277 -0.067 ----- 0.360 0.393 -1.462 RESID 45 (A): ----- -0.014 ----- 2.071 0.390 ----- RESID 46 (L): -0.479 0.325 ----- 0.102 -0.357 0.504 RESID 47 (K): 0.572 0.337 ----- -0.053 1.696 0.428 RESID 48 (A): 1.630 0.067 ----- 0.189 0.273 0.497 RESID 49 (M): -0.677 0.085 ----- -0.173 -0.119 0.494 RESID 50 (A): 0.824 0.318 ----- 0.049 0.346 -0.359 RESID 51 (V): 0.071 -0.207 ----- 1.111 0.417 0.010 RESID 52 (A): -0.777 0.123 ----- 0.900 0.023 1.025 RESID 53 (A): 1.113 0.427 ----- 0.238 -0.200 0.163 RESID 54 (Q): 0.565 0.001 ----- 0.802 -0.201 0.104 RESID 55 (V): 0.084 -0.145 ----- 0.345 -0.181 0.503 RESID 56 (H): 1.527 -0.274 ----- 2.115 0.384 -0.280 RESID 57 (R): 1.666 -0.206 ----- 0.717 0.317 0.208 RESID 58 (E): -3.093 -0.265 ----- -0.085 0.238 -0.153 RESID 59 (Y): -4.305 0.138 ----- 0.585 2.325 -0.166 RESID 60 (Q): -0.074 -0.779 ----- 0.599 -1.030 0.588 RESID 61 (V): -1.901 0.096 ----- -0.274 1.428 -1.486 RESID 62 (E): -2.762 0.849 ----- -1.230 0.656 0.477 RESID 63 (L): -0.525 0.030 ----- -0.654 0.205 0.476 RESID 64 (P): ----- -0.054 ----- -0.121 -0.290 ----- RESID 65 (L): 1.718 -0.158 ----- 0.872 -0.903 -0.065 RESID 66 (K): -3.563 -0.281 ----- 0.084 0.478 0.488 RESID 67 (V): 0.658 -0.062 ----- 1.169 0.101 -0.601 RESID 68 (L): -1.950 0.061 ----- 0.451 1.067 -0.366 RESID 69 (F): -4.697 -0.390 ----- 0.249 0.489 -0.331 RESID 70 (A): -3.078 0.637 ----- 0.642 0.728 0.414 RESID 71 (Q): 0.836 0.119 ----- 0.864 -0.825 -0.362 RESID 72 (P): ----- 0.352 ----- 1.295 -0.298 ----- RESID 73 (T): -1.063 -0.000 ----- -0.102 -0.594 0.273 RESID 74 (I): 1.266 -0.314 ----- 2.387 0.619 0.823 RESID 75 (K): -1.795 -0.325 ----- -0.001 0.947 0.741 RESID 76 (A): -1.249 0.082 ----- -0.095 1.369 -0.582 RESID 77 (L): 3.046 0.139 ----- -0.006 0.781 1.019 RESID 78 (A): -2.016 -0.138 ----- -0.470 1.327 0.748 RESID 79 (Q): 0.159 0.072 ----- 0.265 -0.217 -0.794 RESID 80 (Y): -0.673 -0.126 ----- 0.462 -0.548 -0.202 RESID 81 (V): -0.916 -0.181 ----- 0.450 1.029 -0.130 RESID 82 (A): -1.238 -0.085 ----- -0.533 0.327 0.041 RESID 83 (T): -1.744 -0.036 ----- -0.125 0.904 -0.038 RESID 84 (R): 0.180 0.013 ----- -2.224 0.636 0.121 RESID 85 (S): 3.304 -0.037 ----- 0.720 0.248 -0.052 RESID 86 (H): ----- 0.230 ----- -0.713 0.214 ----- RESID 87 (H): -3.498 -0.073 ----- 1.556 2.953 -0.680 DATA CS_STAT_INFO N RMS: 2.306 ppm Count: 78 Average Difference: 0.495 +/- 2.266 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 90 Average Difference: 0.055 +/- 0.355 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: 85 Average Difference: -0.251 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 80 Average Difference: -0.335 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 78 Average Difference: -0.129 +/- 0.626 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.464 -0.304 RESID 3 (V): CA 63.130 63.130 60.609 2.521 RESID 3 (V): CB 32.605 32.605 34.998 -2.393 RESID 4 (T): N 117.074 117.074 114.940 2.134 RESID 4 (T): HA 4.454 4.454 4.381 0.073 RESID 4 (T): CA 61.454 61.454 61.971 -0.517 RESID 4 (T): CB 70.203 70.203 68.014 2.189 RESID 4 (T): H 8.269 8.269 8.296 -0.027 RESID 5 (E): N 122.628 122.628 118.220 4.408 RESID 5 (E): HA 4.305 4.305 3.925 0.380 RESID 5 (E): CA 56.689 56.689 57.386 -0.697 RESID 5 (E): CB 30.297 30.297 28.336 1.961 RESID 5 (E): H 8.465 8.465 8.212 0.253 RESID 6 (A): N 124.915 124.915 120.041 4.874 RESID 6 (A): HA 4.301 4.301 4.141 0.160 RESID 6 (A): CA 52.392 52.392 53.492 -1.100 RESID 6 (A): CB 19.520 19.520 18.814 0.706 RESID 6 (A): H 8.333 8.333 7.861 0.472 RESID 7 (Q): N 120.476 120.476 118.226 2.250 RESID 7 (Q): HA 4.275 4.275 4.282 -0.007 RESID 7 (Q): CA 55.512 55.512 55.530 -0.018 RESID 7 (Q): CB 29.495 29.495 29.274 0.221 RESID 7 (Q): H 8.340 8.340 7.651 0.689 RESID 8 (Y): N 124.499 124.499 126.186 -1.687 RESID 8 (Y): HA 4.386 4.386 4.415 -0.029 RESID 8 (Y): CA 60.233 60.233 58.757 1.476 RESID 8 (Y): CB 38.173 38.173 38.444 -0.271 RESID 8 (Y): H 8.506 8.506 8.445 0.061 RESID 9 (V): N 130.011 130.011 130.281 -0.270 RESID 9 (V): HA 3.748 3.748 3.828 -0.080 RESID 9 (V): CA 61.317 61.317 60.982 0.335 RESID 9 (V): CB 34.738 34.738 35.348 -0.610 RESID 9 (V): H 6.756 6.756 8.423 -1.667 RESID 10 (A): N 130.264 130.264 130.621 -0.357 RESID 10 (A): HA 4.172 4.172 4.471 -0.299 RESID 10 (A): CA 50.602 50.602 50.197 0.405 RESID 10 (A): CB 17.676 17.676 18.148 -0.472 RESID 10 (A): H 8.125 8.125 8.025 0.100 RESID 11 (P): HA 4.186 4.186 4.401 -0.215 RESID 11 (P): CA 63.808 63.808 62.957 0.851 RESID 11 (P): CB 32.674 32.674 32.514 0.160 RESID 12 (T): N 113.591 113.591 113.764 -0.173 RESID 12 (T): HA 4.469 4.469 4.358 0.111 RESID 12 (T): CA 61.950 61.950 61.635 0.315 RESID 12 (T): CB 71.622 71.622 69.234 2.389 RESID 12 (T): H 9.701 9.701 8.149 1.552 RESID 13 (N): N 116.088 116.088 118.361 -2.273 RESID 13 (N): HA 4.771 4.771 4.824 -0.053 RESID 13 (N): CA 51.947 51.947 51.635 0.312 RESID 13 (N): CB 39.736 39.736 40.234 -0.499 RESID 13 (N): H 7.423 7.423 7.671 -0.248 RESID 14 (A): HA 4.136 4.136 4.046 0.090 RESID 14 (A): CA 55.484 55.484 54.931 0.553 RESID 14 (A): CB 19.020 19.020 18.385 0.635 RESID 15 (V): N 120.332 120.332 118.478 1.854 RESID 15 (V): HA 4.191 4.191 3.773 0.418 RESID 15 (V): CA 65.158 65.158 65.959 -0.801 RESID 15 (V): CB 31.513 31.513 31.038 0.475 RESID 15 (V): H 7.938 7.938 8.273 -0.335 RESID 16 (E): N 118.751 118.751 119.954 -1.203 RESID 16 (E): HA 3.550 3.550 3.877 -0.327 RESID 16 (E): CA 59.495 59.495 59.592 -0.097 RESID 16 (E): CB 30.851 30.851 28.969 1.882 RESID 16 (E): H 8.470 8.470 7.848 0.622 RESID 17 (S): N 112.637 112.637 113.359 -0.722 RESID 17 (S): HA 3.968 3.968 4.141 -0.173 RESID 17 (S): CA 62.523 62.523 61.181 1.342 RESID 17 (S): CB 62.669 62.669 62.913 -0.244 RESID 17 (S): H 8.386 8.386 8.137 0.249 RESID 18 (K): N 124.394 124.394 121.471 2.923 RESID 18 (K): HA 4.287 4.287 4.168 0.119 RESID 18 (K): CA 57.421 57.421 58.745 -1.324 RESID 18 (K): CB 30.018 30.018 32.579 -2.561 RESID 18 (K): H 8.104 8.104 7.557 0.547 RESID 19 (L): N 118.589 118.589 119.852 -1.263 RESID 19 (L): HA 4.027 4.027 4.183 -0.156 RESID 19 (L): CA 58.178 58.178 57.839 0.339 RESID 19 (L): CB 42.135 42.135 41.653 0.482 RESID 19 (L): H 8.742 8.742 7.745 0.997 RESID 20 (A): N 121.037 121.037 121.177 -0.140 RESID 20 (A): HA 3.775 3.775 3.551 0.224 RESID 20 (A): CA 56.194 56.194 55.224 0.970 RESID 20 (A): CB 16.862 16.862 18.107 -1.245 RESID 20 (A): H 8.199 8.199 7.968 0.231 RESID 21 (E): N 118.948 118.948 117.466 1.482 RESID 21 (E): HA 4.129 4.129 4.023 0.106 RESID 21 (E): CA 59.788 59.788 59.643 0.145 RESID 21 (E): CB 29.887 29.887 29.367 0.520 RESID 21 (E): H 7.716 7.716 8.372 -0.656 RESID 22 (I): N 120.355 120.355 118.922 1.433 RESID 22 (I): HA 3.780 3.780 4.001 -0.221 RESID 22 (I): CA 65.850 65.850 63.194 2.656 RESID 22 (I): CB 38.677 38.677 36.462 2.215 RESID 22 (I): H 8.409 8.409 8.211 0.198 RESID 23 (W): N 120.272 120.272 119.374 0.898 RESID 23 (W): HA 4.191 4.191 4.416 -0.225 RESID 23 (W): CA 61.819 61.819 61.037 0.782 RESID 23 (W): CB 29.177 29.177 28.109 1.068 RESID 23 (W): H 9.551 9.551 8.015 1.536 RESID 24 (E): N 119.281 119.281 120.110 -0.829 RESID 24 (E): HA 4.210 4.210 4.312 -0.102 RESID 24 (E): CA 60.695 60.695 59.526 1.169 RESID 24 (E): CB 29.397 29.397 29.357 0.040 RESID 24 (E): H 9.039 9.039 7.646 1.393 RESID 25 (R): N 119.408 119.408 118.954 0.454 RESID 25 (R): HA 4.205 4.205 4.144 0.061 RESID 25 (R): CA 59.015 59.015 58.504 0.511 RESID 25 (R): CB 30.246 30.246 29.912 0.334 RESID 25 (R): H 8.060 8.060 7.898 0.162 RESID 26 (V): N 119.220 119.220 118.106 1.114 RESID 26 (V): HA 3.782 3.782 3.966 -0.184 RESID 26 (V): CA 65.845 65.845 65.195 0.650 RESID 26 (V): CB 32.717 32.717 31.999 0.718 RESID 26 (V): H 8.475 8.475 7.908 0.567 RESID 27 (L): N 116.095 116.095 116.181 -0.086 RESID 27 (L): HA 4.018 4.018 4.167 -0.149 RESID 27 (L): CA 55.757 55.757 55.444 0.313 RESID 27 (L): CB 42.504 42.504 42.288 0.216 RESID 27 (L): H 9.005 9.005 8.059 0.946 RESID 28 (G): N 108.722 108.722 107.844 0.878 RESID 28 (G): CA 46.721 46.721 45.466 1.255 RESID 28 (G): H 8.056 8.056 8.028 0.028 RESID 29 (V): N 115.103 115.103 117.484 -2.381 RESID 29 (V): HA 4.457 4.457 4.497 -0.040 RESID 29 (V): CA 59.845 59.845 60.088 -0.243 RESID 29 (V): CB 35.477 35.477 34.821 0.656 RESID 29 (V): H 7.044 7.044 7.403 -0.359 RESID 30 (S): N 115.417 115.417 115.746 -0.329 RESID 30 (S): HA 4.683 4.683 4.730 -0.047 RESID 30 (S): CA 56.970 56.970 57.439 -0.469 RESID 30 (S): CB 65.294 65.294 65.020 0.274 RESID 30 (S): H 8.151 8.151 8.274 -0.123 RESID 31 (G): N 112.008 112.008 110.781 1.227 RESID 31 (G): CA 46.545 46.545 44.847 1.698 RESID 31 (G): H 8.573 8.573 9.031 -0.458 RESID 32 (I): N 121.204 121.204 121.747 -0.543 RESID 32 (I): HA 3.898 3.898 4.249 -0.351 RESID 32 (I): CA 63.126 63.126 60.075 3.050 RESID 32 (I): CB 38.993 38.993 36.645 2.348 RESID 32 (I): H 8.241 8.241 7.689 0.552 RESID 33 (G): N 115.038 115.038 114.864 0.174 RESID 33 (G): CA 44.330 44.330 43.403 0.927 RESID 33 (G): H 8.760 8.760 8.848 -0.088 RESID 34 (I): N 110.067 110.067 119.487 -9.420 RESID 34 (I): HA 4.017 4.017 3.875 0.142 RESID 34 (I): CA 64.500 64.500 64.364 0.136 RESID 34 (I): CB 37.731 37.731 37.968 -0.237 RESID 34 (I): H 8.566 8.566 8.742 -0.176 RESID 35 (L): N 117.052 117.052 112.847 4.205 RESID 35 (L): HA 4.692 4.692 4.668 0.024 RESID 35 (L): CA 53.247 53.247 53.329 -0.082 RESID 35 (L): CB 42.094 42.094 40.977 1.117 RESID 35 (L): H 8.191 8.191 7.880 0.311 RESID 36 (D): N 121.535 121.535 123.265 -1.730 RESID 36 (D): HA 4.387 4.387 4.577 -0.190 RESID 36 (D): CA 55.244 55.244 55.428 -0.184 RESID 36 (D): CB 41.170 41.170 41.610 -0.440 RESID 36 (D): H 7.098 7.098 7.405 -0.307 RESID 37 (N): N 123.266 123.266 123.561 -0.295 RESID 37 (N): HA 4.954 4.954 5.138 -0.184 RESID 37 (N): CA 53.319 53.319 53.411 -0.092 RESID 37 (N): CB 39.610 39.610 39.124 0.486 RESID 37 (N): H 9.116 9.116 8.557 0.559 RESID 38 (F): N 126.469 126.469 128.239 -1.770 RESID 38 (F): HA 3.393 3.393 3.797 -0.404 RESID 38 (F): CA 61.965 61.965 62.468 -0.503 RESID 38 (F): CB 40.851 40.851 38.797 2.054 RESID 38 (F): H 9.344 9.344 8.791 0.553 RESID 39 (F): N 112.189 112.189 114.731 -2.542 RESID 39 (F): HA 3.933 3.933 4.071 -0.138 RESID 39 (F): CA 59.682 59.682 61.123 -1.441 RESID 39 (F): CB 38.040 38.040 38.420 -0.380 RESID 39 (F): H 8.052 8.052 8.012 0.040 RESID 40 (Q): N 119.928 119.928 119.047 0.881 RESID 40 (Q): HA 4.392 4.392 4.185 0.207 RESID 40 (Q): CA 57.191 57.191 57.856 -0.665 RESID 40 (Q): CB 29.466 29.466 28.515 0.951 RESID 40 (Q): H 8.297 8.297 7.996 0.301 RESID 41 (I): N 110.997 110.997 118.530 -7.533 RESID 41 (I): HA 4.493 4.493 4.047 0.446 RESID 41 (I): CA 61.348 61.348 61.319 0.029 RESID 41 (I): CB 37.882 37.882 37.831 0.051 RESID 41 (I): H 7.133 7.133 7.431 -0.298 RESID 42 (G): N 106.355 106.355 107.348 -0.993 RESID 42 (G): CA 44.679 44.679 44.638 0.041 RESID 42 (G): H 7.433 7.433 7.679 -0.246 RESID 43 (G): N 107.808 107.808 109.061 -1.253 RESID 43 (G): CA 45.389 45.389 44.286 1.103 RESID 43 (G): H 7.826 7.826 7.432 0.394 RESID 44 (H): N 112.337 112.337 114.763 -2.426 RESID 44 (H): HA 4.979 4.979 4.975 0.004 RESID 44 (H): CA 54.773 54.773 55.161 -0.388 RESID 44 (H): CB 31.867 31.867 30.509 1.358 RESID 44 (H): H 6.369 6.369 7.682 -1.313 RESID 45 (A): HA 4.264 4.264 4.271 -0.007 RESID 45 (A): CA 57.581 57.581 55.397 2.184 RESID 45 (A): CB 18.718 18.718 18.366 0.353 RESID 46 (L): N 117.791 117.791 118.243 -0.452 RESID 46 (L): HA 4.420 4.420 4.094 0.326 RESID 46 (L): CA 58.559 58.559 58.206 0.353 RESID 46 (L): CB 41.652 41.652 41.581 0.071 RESID 46 (L): H 8.807 8.807 8.395 0.412 RESID 47 (K): N 118.822 118.822 118.058 0.764 RESID 47 (K): HA 4.200 4.200 3.895 0.305 RESID 47 (K): CA 58.352 58.352 58.798 -0.446 RESID 47 (K): CB 32.994 32.994 31.533 1.461 RESID 47 (K): H 7.589 7.589 7.206 0.383 RESID 48 (A): N 122.769 122.769 121.770 0.999 RESID 48 (A): HA 3.575 3.575 3.573 0.002 RESID 48 (A): CA 55.102 55.102 54.845 0.257 RESID 48 (A): CB 18.239 18.239 17.926 0.313 RESID 48 (A): H 8.736 8.736 8.179 0.557 RESID 49 (M): N 116.936 116.936 117.092 -0.156 RESID 49 (M): HA 4.169 4.169 4.111 0.058 RESID 49 (M): CA 58.869 58.869 59.075 -0.206 RESID 49 (M): CB 32.511 32.511 32.742 -0.231 RESID 49 (M): H 8.000 8.000 7.703 0.297 RESID 50 (A): N 123.686 123.686 122.618 1.068 RESID 50 (A): HA 4.401 4.401 4.094 0.307 RESID 50 (A): CA 55.265 55.265 55.184 0.081 RESID 50 (A): CB 18.320 18.320 17.974 0.345 RESID 50 (A): H 7.389 7.389 7.851 -0.462 RESID 51 (V): N 118.885 118.885 118.935 -0.050 RESID 51 (V): HA 3.437 3.437 3.582 -0.145 RESID 51 (V): CA 66.975 66.975 66.511 0.464 RESID 51 (V): CB 31.268 31.268 31.579 -0.311 RESID 51 (V): H 7.981 7.981 8.050 -0.069 RESID 52 (A): N 121.555 121.555 121.455 0.100 RESID 52 (A): HA 3.990 3.990 3.954 0.036 RESID 52 (A): CA 56.056 56.056 54.874 1.182 RESID 52 (A): CB 18.099 18.099 18.027 0.072 RESID 52 (A): H 8.499 8.499 7.553 0.946 RESID 53 (A): N 121.958 121.958 121.372 0.586 RESID 53 (A): HA 4.346 4.346 3.964 0.382 RESID 53 (A): CA 55.454 55.454 54.934 0.520 RESID 53 (A): CB 18.079 18.079 18.322 -0.242 RESID 53 (A): H 8.238 8.238 7.908 0.330 RESID 54 (Q): N 118.520 118.520 118.239 0.281 RESID 54 (Q): HA 4.157 4.157 4.152 0.005 RESID 54 (Q): CA 59.303 59.303 58.517 0.786 RESID 54 (Q): CB 28.684 28.684 28.906 -0.222 RESID 54 (Q): H 7.914 7.914 7.834 0.080 RESID 55 (V): N 121.643 121.643 121.247 0.396 RESID 55 (V): HA 3.673 3.673 3.896 -0.223 RESID 55 (V): CA 67.521 67.521 67.134 0.387 RESID 55 (V): CB 31.569 31.569 31.889 -0.320 RESID 55 (V): H 8.915 8.915 8.768 0.147 RESID 56 (H): N 120.993 120.993 119.558 1.435 RESID 56 (H): HA 4.314 4.314 4.744 -0.430 RESID 56 (H): CA 60.994 60.994 59.013 1.981 RESID 56 (H): CB 30.226 30.226 29.806 0.420 RESID 56 (H): H 8.328 8.328 8.357 -0.029 RESID 57 (R): N 119.241 119.241 118.846 0.395 RESID 57 (R): HA 3.963 3.963 4.186 -0.223 RESID 57 (R): CA 59.269 59.269 58.619 0.650 RESID 57 (R): CB 30.220 30.220 29.881 0.339 RESID 57 (R): H 7.849 7.849 7.702 0.147 RESID 58 (E): N 116.079 116.079 118.942 -2.863 RESID 58 (E): HA 3.944 3.944 4.104 -0.160 RESID 58 (E): CA 58.351 58.351 58.508 -0.156 RESID 58 (E): CB 30.571 30.571 30.342 0.229 RESID 58 (E): H 7.874 7.874 8.076 -0.202 RESID 59 (Y): N 112.274 112.274 116.543 -4.269 RESID 59 (Y): HA 4.686 4.686 4.478 0.208 RESID 59 (Y): CA 58.616 58.616 59.033 -0.417 RESID 59 (Y): CB 40.589 40.589 38.435 2.154 RESID 59 (Y): H 8.303 8.303 8.204 0.099 RESID 60 (Q): N 115.629 115.629 114.667 0.962 RESID 60 (Q): HA 3.481 3.481 4.196 -0.715 RESID 60 (Q): CA 57.418 57.418 56.614 0.804 RESID 60 (Q): CB 25.628 25.628 26.605 -0.977 RESID 60 (Q): H 8.382 8.382 7.793 0.589 RESID 61 (V): N 114.547 114.547 116.969 -2.422 RESID 61 (V): HA 4.347 4.347 4.246 0.101 RESID 61 (V): CA 60.118 60.118 59.930 0.188 RESID 61 (V): CB 35.547 35.547 35.779 -0.232 RESID 61 (V): H 6.532 6.532 7.734 -1.202 RESID 62 (E): N 125.938 125.938 128.207 -2.269 RESID 62 (E): HA 4.270 4.270 3.529 0.741 RESID 62 (E): CA 55.857 55.857 56.770 -0.914 RESID 62 (E): CB 30.334 30.334 30.267 0.067 RESID 62 (E): H 8.741 8.741 8.257 0.484 RESID 63 (L): N 127.837 127.837 128.386 -0.549 RESID 63 (L): HA 4.845 4.845 4.658 0.187 RESID 63 (L): CA 50.751 50.751 50.338 0.413 RESID 63 (L): CB 43.313 43.313 42.096 1.217 RESID 63 (L): H 8.939 8.939 8.346 0.593 RESID 64 (P): HA 4.446 4.446 4.593 -0.147 RESID 64 (P): CA 62.060 62.060 62.033 0.027 RESID 64 (P): CB 32.346 32.346 33.093 -0.747 RESID 65 (L): N 126.325 126.325 124.761 1.564 RESID 65 (L): HA 3.772 3.772 3.891 -0.119 RESID 65 (L): CA 58.426 58.426 58.072 0.354 RESID 65 (L): CB 40.688 40.688 42.221 -1.532 RESID 65 (L): H 8.746 8.746 8.759 -0.013 RESID 66 (K): N 114.157 114.157 118.327 -4.170 RESID 66 (K): HA 3.999 3.999 4.170 -0.171 RESID 66 (K): CA 59.383 59.383 58.954 0.429 RESID 66 (K): CB 32.166 32.166 31.748 0.418 RESID 66 (K): H 8.551 8.551 8.437 0.114 RESID 67 (V): N 119.827 119.827 120.277 -0.450 RESID 67 (V): HA 3.611 3.611 3.579 0.032 RESID 67 (V): CA 65.655 65.655 65.579 0.076 RESID 67 (V): CB 31.425 31.425 31.531 -0.106 RESID 67 (V): H 7.190 7.190 7.752 -0.562 RESID 68 (L): N 120.867 120.867 122.027 -1.160 RESID 68 (L): HA 3.922 3.922 3.849 0.073 RESID 68 (L): CA 58.322 58.322 57.880 0.442 RESID 68 (L): CB 41.911 41.911 41.190 0.721 RESID 68 (L): H 6.936 6.936 7.233 -0.297 RESID 69 (F): N 112.682 112.682 116.884 -4.202 RESID 69 (F): HA 4.265 4.265 4.740 -0.475 RESID 69 (F): CA 60.265 60.265 59.730 0.535 RESID 69 (F): CB 38.725 38.725 38.230 0.495 RESID 69 (F): H 8.201 8.201 8.465 -0.264 RESID 70 (A): N 118.803 118.803 121.736 -2.933 RESID 70 (A): HA 4.302 4.302 3.942 0.360 RESID 70 (A): CA 54.025 54.025 53.389 0.636 RESID 70 (A): CB 19.656 19.656 19.213 0.443 RESID 70 (A): H 7.448 7.448 6.929 0.519 RESID 71 (Q): N 116.280 116.280 115.408 0.872 RESID 71 (Q): HA 4.848 4.848 4.769 0.079 RESID 71 (Q): CA 53.120 53.120 52.495 0.625 RESID 71 (Q): CB 29.026 29.026 29.858 -0.832 RESID 71 (Q): H 7.561 7.561 7.978 -0.417 RESID 72 (P): HA 4.989 4.989 4.690 0.299 RESID 72 (P): CA 64.307 64.307 63.026 1.281 RESID 72 (P): CB 30.240 30.240 30.180 0.060 RESID 73 (T): N 109.972 109.972 111.552 -1.580 RESID 73 (T): HA 5.198 5.198 5.266 -0.069 RESID 73 (T): CA 59.292 59.292 59.635 -0.343 RESID 73 (T): CB 72.314 72.314 72.987 -0.673 RESID 73 (T): H 8.303 8.303 8.103 0.200 RESID 74 (I): N 125.105 125.105 123.264 1.841 RESID 74 (I): HA 3.061 3.061 3.358 -0.297 RESID 74 (I): CA 66.019 66.019 64.032 1.987 RESID 74 (I): CB 37.443 37.443 36.781 0.662 RESID 74 (I): H 9.908 9.908 9.006 0.902 RESID 75 (K): N 119.445 119.445 121.266 -1.821 RESID 75 (K): HA 3.797 3.797 3.860 -0.063 RESID 75 (K): CA 60.205 60.205 60.221 -0.016 RESID 75 (K): CB 33.098 33.098 32.137 0.961 RESID 75 (K): H 9.024 9.024 8.159 0.865 RESID 76 (A): N 119.581 119.581 121.367 -1.786 RESID 76 (A): HA 4.216 4.216 4.105 0.111 RESID 76 (A): CA 54.809 54.809 54.850 -0.042 RESID 76 (A): CB 19.422 19.422 18.164 1.258 RESID 76 (A): H 7.621 7.621 8.269 -0.648 RESID 77 (L): N 121.833 121.833 118.913 2.920 RESID 77 (L): HA 4.097 4.097 3.966 0.131 RESID 77 (L): CA 57.612 57.612 57.487 0.125 RESID 77 (L): CB 42.192 42.192 41.367 0.825 RESID 77 (L): H 8.915 8.915 8.040 0.875 RESID 78 (A): N 120.481 120.481 122.447 -1.966 RESID 78 (A): HA 3.751 3.751 3.813 -0.062 RESID 78 (A): CA 55.117 55.117 55.347 -0.230 RESID 78 (A): CB 19.603 19.603 18.092 1.511 RESID 78 (A): H 9.393 9.393 8.618 0.775 RESID 79 (Q): N 117.799 117.799 117.832 -0.033 RESID 79 (Q): HA 4.069 4.069 4.022 0.047 RESID 79 (Q): CA 58.790 58.790 58.662 0.128 RESID 79 (Q): CB 28.256 28.256 28.955 -0.699 RESID 79 (Q): H 7.179 7.179 7.940 -0.761 RESID 80 (Y): N 121.754 121.754 121.497 0.257 RESID 80 (Y): HA 3.982 3.982 4.112 -0.130 RESID 80 (Y): CA 61.965 61.965 61.465 0.500 RESID 80 (Y): CB 38.227 38.227 38.648 -0.421 RESID 80 (Y): H 7.716 7.716 8.125 -0.409 RESID 81 (V): N 117.864 117.864 118.650 -0.786 RESID 81 (V): HA 3.264 3.264 3.453 -0.189 RESID 81 (V): CA 66.719 66.719 65.774 0.945 RESID 81 (V): CB 32.032 32.032 31.652 0.380 RESID 81 (V): H 8.536 8.536 8.663 -0.127 RESID 82 (A): N 121.044 121.044 122.226 -1.182 RESID 82 (A): HA 3.931 3.931 4.004 -0.073 RESID 82 (A): CA 55.130 55.130 55.268 -0.138 RESID 82 (A): CB 18.588 18.588 18.213 0.375 RESID 82 (A): H 8.420 8.420 8.257 0.163 RESID 83 (T): N 109.020 109.020 111.429 -2.409 RESID 83 (T): HA 4.081 4.081 4.236 -0.155 RESID 83 (T): CA 64.388 64.388 64.446 -0.058 RESID 83 (T): CB 69.529 69.529 68.725 0.804 RESID 83 (T): H 7.558 7.558 7.681 -0.123 RESID 84 (R): N 119.856 119.856 121.036 -1.180 RESID 84 (R): HA 4.199 4.199 4.372 -0.173 RESID 84 (R): CA 56.279 56.279 58.637 -2.358 RESID 84 (R): CB 30.866 30.866 30.501 0.365 RESID 84 (R): H 7.368 7.368 7.531 -0.163 RESID 85 (S): N 114.607 114.607 114.987 -0.380 RESID 85 (S): HA 4.301 4.301 4.330 -0.029 RESID 85 (S): CA 58.927 58.927 56.942 1.985 RESID 85 (S): CB 63.778 63.778 61.971 1.807 RESID 85 (S): H 7.783 7.783 8.065 -0.282 RESID 86 (H): HA 4.608 4.608 4.741 -0.133 RESID 86 (H): CA 56.102 56.102 56.408 -0.306 RESID 86 (H): CB 30.233 30.233 30.318 -0.085 RESID 87 (H): N 125.453 125.453 119.958 5.495 RESID 87 (H): HA 4.421 4.421 4.704 -0.283 RESID 87 (H): CA 57.381 57.381 57.070 0.311 RESID 87 (H): CB 30.430 30.430 30.601 -0.171 RESID 87 (H): H 8.102 8.102 8.623 -0.521 N HA C CA CB H RESID 4 (T): 2.134 0.073 ----- -0.517 2.189 -0.027 RESID 5 (E): 4.408 0.380 ----- -0.697 1.961 0.253 RESID 6 (A): 4.874 0.160 ----- -1.100 0.706 0.472 RESID 7 (Q): 2.250 -0.007 ----- -0.018 0.221 0.689 RESID 8 (Y): -1.687 -0.029 ----- 1.476 -0.271 0.061 RESID 9 (V): -0.270 -0.080 ----- 0.335 -0.610 -1.667 RESID 10 (A): -0.357 -0.299 ----- 0.405 -0.472 0.100 RESID 11 (P): ----- -0.215 ----- 0.851 0.160 ----- RESID 12 (T): -0.173 0.111 ----- 0.315 2.389 1.552 RESID 13 (N): -2.273 -0.053 ----- 0.312 -0.499 -0.248 RESID 14 (A): ----- 0.090 ----- 0.553 0.635 ----- RESID 15 (V): 1.854 0.418 ----- -0.801 0.475 -0.335 RESID 16 (E): -1.203 -0.327 ----- -0.097 1.882 0.622 RESID 17 (S): -0.722 -0.173 ----- 1.342 -0.244 0.249 RESID 18 (K): 2.923 0.119 ----- -1.324 -2.561 0.547 RESID 19 (L): -1.263 -0.156 ----- 0.339 0.482 0.997 RESID 20 (A): -0.140 0.224 ----- 0.970 -1.245 0.231 RESID 21 (E): 1.482 0.106 ----- 0.145 0.520 -0.656 RESID 22 (I): 1.433 -0.221 ----- 2.656 2.215 0.198 RESID 23 (W): 0.898 -0.225 ----- 0.782 1.068 1.536 RESID 24 (E): -0.829 -0.102 ----- 1.169 0.040 1.393 RESID 25 (R): 0.454 0.061 ----- 0.511 0.334 0.162 RESID 26 (V): 1.114 -0.184 ----- 0.650 0.718 0.567 RESID 27 (L): -0.086 -0.149 ----- 0.313 0.216 0.946 RESID 28 (G): 0.878 ----- ----- 1.255 ----- 0.028 RESID 29 (V): -2.381 -0.040 ----- -0.243 0.656 -0.359 RESID 30 (S): -0.329 -0.047 ----- -0.469 0.274 -0.123 RESID 31 (G): 1.227 ----- ----- 1.698 ----- -0.458 RESID 32 (I): -0.543 -0.351 ----- 3.050 2.348 0.552 RESID 33 (G): 0.174 ----- ----- 0.927 ----- -0.088 RESID 34 (I): -9.420 0.142 ----- 0.136 -0.237 -0.176 RESID 35 (L): 4.205 0.024 ----- -0.082 1.117 0.311 RESID 36 (D): -1.730 -0.190 ----- -0.184 -0.440 -0.307 RESID 37 (N): -0.295 -0.184 ----- -0.092 0.486 0.559 RESID 38 (F): -1.770 -0.404 ----- -0.503 2.054 0.553 RESID 39 (F): -2.542 -0.138 ----- -1.441 -0.380 0.040 RESID 40 (Q): 0.881 0.207 ----- -0.665 0.951 0.301 RESID 41 (I): -7.533 0.446 ----- 0.029 0.051 -0.298 RESID 42 (G): -0.993 ----- ----- 0.041 ----- -0.246 RESID 43 (G): -1.253 ----- ----- 1.103 ----- 0.394 RESID 44 (H): -2.426 0.004 ----- -0.388 1.358 -1.313 RESID 45 (A): ----- -0.007 ----- 2.184 0.353 ----- RESID 46 (L): -0.452 0.326 ----- 0.353 0.071 0.412 RESID 47 (K): 0.764 0.305 ----- -0.446 1.461 0.383 RESID 48 (A): 0.999 0.002 ----- 0.257 0.313 0.557 RESID 49 (M): -0.156 0.058 ----- -0.206 -0.231 0.297 RESID 50 (A): 1.068 0.307 ----- 0.081 0.345 -0.462 RESID 51 (V): -0.050 -0.145 ----- 0.464 -0.311 -0.069 RESID 52 (A): 0.100 0.036 ----- 1.182 0.072 0.946 RESID 53 (A): 0.586 0.382 ----- 0.520 -0.242 0.330 RESID 54 (Q): 0.281 0.005 ----- 0.786 -0.222 0.080 RESID 55 (V): 0.396 -0.223 ----- 0.387 -0.320 0.147 RESID 56 (H): 1.435 -0.430 ----- 1.981 0.420 -0.029 RESID 57 (R): 0.395 -0.223 ----- 0.650 0.339 0.147 RESID 58 (E): -2.863 -0.160 ----- -0.156 0.229 -0.202 RESID 59 (Y): -4.269 0.208 ----- -0.417 2.154 0.099 RESID 60 (Q): 0.962 -0.715 ----- 0.804 -0.977 0.589 RESID 61 (V): -2.422 0.101 ----- 0.188 -0.232 -1.202 RESID 62 (E): -2.269 0.741 ----- -0.914 0.067 0.484 RESID 63 (L): -0.549 0.187 ----- 0.413 1.217 0.593 RESID 64 (P): ----- -0.147 ----- 0.027 -0.747 ----- RESID 65 (L): 1.564 -0.119 ----- 0.354 -1.532 -0.013 RESID 66 (K): -4.170 -0.171 ----- 0.429 0.418 0.114 RESID 67 (V): -0.450 0.032 ----- 0.076 -0.106 -0.562 RESID 68 (L): -1.160 0.073 ----- 0.442 0.721 -0.297 RESID 69 (F): -4.202 -0.475 ----- 0.535 0.495 -0.264 RESID 70 (A): -2.933 0.360 ----- 0.636 0.443 0.519 RESID 71 (Q): 0.872 0.079 ----- 0.625 -0.832 -0.417 RESID 72 (P): ----- 0.299 ----- 1.281 0.060 ----- RESID 73 (T): -1.580 -0.069 ----- -0.343 -0.673 0.200 RESID 74 (I): 1.841 -0.297 ----- 1.987 0.662 0.902 RESID 75 (K): -1.821 -0.063 ----- -0.016 0.961 0.865 RESID 76 (A): -1.786 0.111 ----- -0.042 1.258 -0.648 RESID 77 (L): 2.920 0.131 ----- 0.125 0.825 0.875 RESID 78 (A): -1.966 -0.062 ----- -0.230 1.511 0.775 RESID 79 (Q): -0.033 0.047 ----- 0.128 -0.699 -0.761 RESID 80 (Y): 0.257 -0.130 ----- 0.500 -0.421 -0.409 RESID 81 (V): -0.786 -0.189 ----- 0.945 0.380 -0.127 RESID 82 (A): -1.182 -0.073 ----- -0.138 0.375 0.163 RESID 83 (T): -2.409 -0.155 ----- -0.058 0.804 -0.123 RESID 84 (R): -1.180 -0.173 ----- -2.358 0.365 -0.163 RESID 85 (S): -0.380 -0.029 ----- 1.985 1.807 -0.282 RESID 86 (H): ----- -0.133 ----- -0.306 -0.085 ----- RESID 87 (H): 5.495 -0.283 ----- 0.311 -0.171 -0.521 DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 78 Average Difference: 0.361 +/- 2.347 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 90 Average Difference: 0.052 +/- 0.332 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: 0.961 ppm Count: 85 Average Difference: -0.356 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 80 Average Difference: -0.331 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 78 Average Difference: -0.127 +/- 0.584 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.077 0.083 RESID 3 (V): CA 63.130 63.130 63.221 -0.091 RESID 3 (V): CB 32.605 32.605 32.019 0.586 RESID 4 (T): N 117.074 117.074 117.793 -0.719 RESID 4 (T): HA 4.454 4.454 4.507 -0.053 RESID 4 (T): CA 61.454 61.454 61.807 -0.353 RESID 4 (T): CB 70.203 70.203 68.888 1.316 RESID 4 (T): H 8.269 8.269 8.388 -0.119 RESID 5 (E): N 122.628 122.628 121.685 0.943 RESID 5 (E): HA 4.305 4.305 4.201 0.104 RESID 5 (E): CA 56.689 56.689 57.039 -0.350 RESID 5 (E): CB 30.297 30.297 29.696 0.601 RESID 5 (E): H 8.465 8.465 8.114 0.351 RESID 6 (A): N 124.915 124.915 120.751 4.164 RESID 6 (A): HA 4.301 4.301 4.586 -0.285 RESID 6 (A): CA 52.392 52.392 51.001 1.391 RESID 6 (A): CB 19.520 19.520 19.717 -0.197 RESID 6 (A): H 8.333 8.333 7.551 0.782 RESID 7 (Q): N 120.476 120.476 125.407 -4.931 RESID 7 (Q): HA 4.275 4.275 4.225 0.050 RESID 7 (Q): CA 55.512 55.512 55.322 0.190 RESID 7 (Q): CB 29.495 29.495 29.229 0.266 RESID 7 (Q): H 8.340 8.340 8.360 -0.020 RESID 8 (Y): N 124.499 124.499 122.373 2.126 RESID 8 (Y): HA 4.386 4.386 4.355 0.031 RESID 8 (Y): CA 60.233 60.233 58.838 1.395 RESID 8 (Y): CB 38.173 38.173 38.666 -0.493 RESID 8 (Y): H 8.506 8.506 8.538 -0.032 RESID 9 (V): N 130.011 130.011 129.142 0.869 RESID 9 (V): HA 3.748 3.748 3.750 -0.002 RESID 9 (V): CA 61.317 61.317 60.958 0.359 RESID 9 (V): CB 34.738 34.738 34.566 0.172 RESID 9 (V): H 6.756 6.756 8.098 -1.342 RESID 10 (A): N 130.264 130.264 128.133 2.131 RESID 10 (A): HA 4.172 4.172 4.592 -0.420 RESID 10 (A): CA 50.602 50.602 50.926 -0.324 RESID 10 (A): CB 17.676 17.676 18.462 -0.786 RESID 10 (A): H 8.125 8.125 7.923 0.202 RESID 11 (P): HA 4.186 4.186 4.455 -0.269 RESID 11 (P): CA 63.808 63.808 62.809 0.999 RESID 11 (P): CB 32.674 32.674 32.350 0.324 RESID 12 (T): N 113.591 113.591 111.740 1.851 RESID 12 (T): HA 4.469 4.469 4.386 0.083 RESID 12 (T): CA 61.950 61.950 62.083 -0.133 RESID 12 (T): CB 71.622 71.622 68.816 2.806 RESID 12 (T): H 9.701 9.701 8.065 1.636 RESID 13 (N): N 116.088 116.088 119.667 -3.579 RESID 13 (N): HA 4.771 4.771 4.837 -0.066 RESID 13 (N): CA 51.947 51.947 52.120 -0.173 RESID 13 (N): CB 39.736 39.736 40.358 -0.622 RESID 13 (N): H 7.423 7.423 7.832 -0.409 RESID 14 (A): HA 4.136 4.136 4.089 0.047 RESID 14 (A): CA 55.484 55.484 54.739 0.745 RESID 14 (A): CB 19.020 19.020 18.667 0.353 RESID 15 (V): N 120.332 120.332 117.636 2.696 RESID 15 (V): HA 4.191 4.191 3.739 0.452 RESID 15 (V): CA 65.158 65.158 66.428 -1.270 RESID 15 (V): CB 31.513 31.513 31.675 -0.162 RESID 15 (V): H 7.938 7.938 8.159 -0.221 RESID 16 (E): N 118.751 118.751 119.961 -1.210 RESID 16 (E): HA 3.550 3.550 3.848 -0.298 RESID 16 (E): CA 59.495 59.495 59.399 0.096 RESID 16 (E): CB 30.851 30.851 28.942 1.909 RESID 16 (E): H 8.470 8.470 7.973 0.497 RESID 17 (S): N 112.637 112.637 114.821 -2.184 RESID 17 (S): HA 3.968 3.968 4.013 -0.045 RESID 17 (S): CA 62.523 62.523 61.994 0.529 RESID 17 (S): CB 62.669 62.669 62.902 -0.233 RESID 17 (S): H 8.386 8.386 7.953 0.433 RESID 18 (K): N 124.394 124.394 121.404 2.990 RESID 18 (K): HA 4.287 4.287 4.278 0.009 RESID 18 (K): CA 57.421 57.421 59.408 -1.987 RESID 18 (K): CB 30.018 30.018 32.497 -2.479 RESID 18 (K): H 8.104 8.104 7.627 0.477 RESID 19 (L): N 118.589 118.589 119.494 -0.905 RESID 19 (L): HA 4.027 4.027 4.093 -0.066 RESID 19 (L): CA 58.178 58.178 58.400 -0.222 RESID 19 (L): CB 42.135 42.135 41.392 0.743 RESID 19 (L): H 8.742 8.742 7.661 1.081 RESID 20 (A): N 121.037 121.037 121.157 -0.120 RESID 20 (A): HA 3.775 3.775 3.701 0.074 RESID 20 (A): CA 56.194 56.194 55.076 1.118 RESID 20 (A): CB 16.862 16.862 17.956 -1.094 RESID 20 (A): H 8.199 8.199 7.806 0.393 RESID 21 (E): N 118.948 118.948 119.526 -0.578 RESID 21 (E): HA 4.129 4.129 4.067 0.062 RESID 21 (E): CA 59.788 59.788 59.373 0.415 RESID 21 (E): CB 29.887 29.887 29.771 0.116 RESID 21 (E): H 7.716 7.716 7.634 0.082 RESID 22 (I): N 120.355 120.355 120.161 0.194 RESID 22 (I): HA 3.780 3.780 3.828 -0.048 RESID 22 (I): CA 65.850 65.850 65.305 0.545 RESID 22 (I): CB 38.677 38.677 38.029 0.648 RESID 22 (I): H 8.409 8.409 7.785 0.624 RESID 23 (W): N 120.272 120.272 120.019 0.253 RESID 23 (W): HA 4.191 4.191 4.325 -0.134 RESID 23 (W): CA 61.819 61.819 60.996 0.823 RESID 23 (W): CB 29.177 29.177 28.711 0.466 RESID 23 (W): H 9.551 9.551 8.524 1.027 RESID 24 (E): N 119.281 119.281 118.419 0.862 RESID 24 (E): HA 4.210 4.210 3.973 0.237 RESID 24 (E): CA 60.695 60.695 59.720 0.975 RESID 24 (E): CB 29.397 29.397 29.230 0.168 RESID 24 (E): H 9.039 9.039 7.999 1.040 RESID 25 (R): N 119.408 119.408 118.492 0.916 RESID 25 (R): HA 4.205 4.205 4.155 0.050 RESID 25 (R): CA 59.015 59.015 58.356 0.659 RESID 25 (R): CB 30.246 30.246 29.898 0.349 RESID 25 (R): H 8.060 8.060 7.546 0.514 RESID 26 (V): N 119.220 119.220 118.390 0.830 RESID 26 (V): HA 3.782 3.782 3.912 -0.130 RESID 26 (V): CA 65.845 65.845 64.961 0.884 RESID 26 (V): CB 32.717 32.717 31.788 0.929 RESID 26 (V): H 8.475 8.475 7.453 1.022 RESID 27 (L): N 116.095 116.095 115.748 0.347 RESID 27 (L): HA 4.018 4.018 3.974 0.044 RESID 27 (L): CA 55.757 55.757 55.949 -0.192 RESID 27 (L): CB 42.504 42.504 42.032 0.472 RESID 27 (L): H 9.005 9.005 8.266 0.739 RESID 28 (G): N 108.722 108.722 107.723 0.999 RESID 28 (G): CA 46.721 46.721 45.569 1.151 RESID 28 (G): H 8.056 8.056 7.822 0.234 RESID 29 (V): N 115.103 115.103 115.778 -0.675 RESID 29 (V): HA 4.457 4.457 4.693 -0.236 RESID 29 (V): CA 59.845 59.845 59.505 0.340 RESID 29 (V): CB 35.477 35.477 34.318 1.159 RESID 29 (V): H 7.044 7.044 7.537 -0.493 RESID 30 (S): N 115.417 115.417 115.788 -0.371 RESID 30 (S): HA 4.683 4.683 4.802 -0.119 RESID 30 (S): CA 56.970 56.970 58.295 -1.325 RESID 30 (S): CB 65.294 65.294 63.644 1.650 RESID 30 (S): H 8.151 8.151 8.207 -0.056 RESID 31 (G): N 112.008 112.008 115.287 -3.279 RESID 31 (G): CA 46.545 46.545 45.089 1.456 RESID 31 (G): H 8.573 8.573 9.327 -0.754 RESID 32 (I): N 121.204 121.204 123.305 -2.101 RESID 32 (I): HA 3.898 3.898 4.077 -0.179 RESID 32 (I): CA 63.126 63.126 61.317 1.809 RESID 32 (I): CB 38.993 38.993 37.277 1.716 RESID 32 (I): H 8.241 8.241 7.685 0.556 RESID 33 (G): N 115.038 115.038 114.561 0.477 RESID 33 (G): CA 44.330 44.330 43.646 0.684 RESID 33 (G): H 8.760 8.760 8.259 0.501 RESID 34 (I): N 110.067 110.067 118.429 -8.362 RESID 34 (I): HA 4.017 4.017 3.910 0.107 RESID 34 (I): CA 64.500 64.500 64.609 -0.109 RESID 34 (I): CB 37.731 37.731 38.061 -0.330 RESID 34 (I): H 8.566 8.566 8.857 -0.291 RESID 35 (L): N 117.052 117.052 113.654 3.398 RESID 35 (L): HA 4.692 4.692 4.617 0.075 RESID 35 (L): CA 53.247 53.247 53.533 -0.286 RESID 35 (L): CB 42.094 42.094 41.131 0.963 RESID 35 (L): H 8.191 8.191 7.810 0.381 RESID 36 (D): N 121.535 121.535 123.037 -1.502 RESID 36 (D): HA 4.387 4.387 4.542 -0.155 RESID 36 (D): CA 55.244 55.244 55.859 -0.615 RESID 36 (D): CB 41.170 41.170 42.043 -0.873 RESID 36 (D): H 7.098 7.098 7.351 -0.253 RESID 37 (N): N 123.266 123.266 124.088 -0.822 RESID 37 (N): HA 4.954 4.954 5.332 -0.378 RESID 37 (N): CA 53.319 53.319 52.749 0.570 RESID 37 (N): CB 39.610 39.610 39.570 0.040 RESID 37 (N): H 9.116 9.116 8.491 0.625 RESID 38 (F): N 126.469 126.469 128.259 -1.790 RESID 38 (F): HA 3.393 3.393 3.753 -0.360 RESID 38 (F): CA 61.965 61.965 62.129 -0.164 RESID 38 (F): CB 40.851 40.851 38.820 2.031 RESID 38 (F): H 9.344 9.344 8.538 0.806 RESID 39 (F): N 112.189 112.189 115.292 -3.103 RESID 39 (F): HA 3.933 3.933 4.562 -0.629 RESID 39 (F): CA 59.682 59.682 60.694 -1.012 RESID 39 (F): CB 38.040 38.040 38.647 -0.607 RESID 39 (F): H 8.052 8.052 8.714 -0.662 RESID 40 (Q): N 119.928 119.928 120.955 -1.027 RESID 40 (Q): HA 4.392 4.392 4.151 0.241 RESID 40 (Q): CA 57.191 57.191 58.468 -1.278 RESID 40 (Q): CB 29.466 29.466 28.557 0.909 RESID 40 (Q): H 8.297 8.297 7.873 0.424 RESID 41 (I): N 110.997 110.997 117.182 -6.185 RESID 41 (I): HA 4.493 4.493 3.946 0.547 RESID 41 (I): CA 61.348 61.348 61.858 -0.509 RESID 41 (I): CB 37.882 37.882 37.752 0.130 RESID 41 (I): H 7.133 7.133 7.674 -0.541 RESID 42 (G): N 106.355 106.355 107.274 -0.919 RESID 42 (G): CA 44.679 44.679 44.972 -0.293 RESID 42 (G): H 7.433 7.433 7.721 -0.288 RESID 43 (G): N 107.808 107.808 108.073 -0.265 RESID 43 (G): CA 45.389 45.389 44.228 1.161 RESID 43 (G): H 7.826 7.826 7.523 0.303 RESID 44 (H): N 112.337 112.337 118.850 -6.513 RESID 44 (H): HA 4.979 4.979 4.976 0.003 RESID 44 (H): CA 54.773 54.773 54.561 0.212 RESID 44 (H): CB 31.867 31.867 31.013 0.854 RESID 44 (H): H 6.369 6.369 7.691 -1.322 RESID 45 (A): HA 4.264 4.264 4.136 0.129 RESID 45 (A): CA 57.581 57.581 55.587 1.994 RESID 45 (A): CB 18.718 18.718 18.259 0.459 RESID 46 (L): N 117.791 117.791 118.435 -0.644 RESID 46 (L): HA 4.420 4.420 3.997 0.423 RESID 46 (L): CA 58.559 58.559 57.952 0.607 RESID 46 (L): CB 41.652 41.652 42.059 -0.407 RESID 46 (L): H 8.807 8.807 8.448 0.359 RESID 47 (K): N 118.822 118.822 118.039 0.783 RESID 47 (K): HA 4.200 4.200 3.856 0.344 RESID 47 (K): CA 58.352 58.352 58.521 -0.169 RESID 47 (K): CB 32.994 32.994 31.429 1.565 RESID 47 (K): H 7.589 7.589 7.154 0.435 RESID 48 (A): N 122.769 122.769 122.807 -0.038 RESID 48 (A): HA 3.575 3.575 3.631 -0.056 RESID 48 (A): CA 55.102 55.102 54.994 0.108 RESID 48 (A): CB 18.239 18.239 17.938 0.301 RESID 48 (A): H 8.736 8.736 8.378 0.358 RESID 49 (M): N 116.936 116.936 117.266 -0.330 RESID 49 (M): HA 4.169 4.169 4.022 0.147 RESID 49 (M): CA 58.869 58.869 58.452 0.417 RESID 49 (M): CB 32.511 32.511 31.874 0.637 RESID 49 (M): H 8.000 8.000 8.399 -0.399 RESID 50 (A): N 123.686 123.686 121.455 2.231 RESID 50 (A): HA 4.401 4.401 4.107 0.294 RESID 50 (A): CA 55.265 55.265 55.077 0.188 RESID 50 (A): CB 18.320 18.320 18.113 0.207 RESID 50 (A): H 7.389 7.389 7.803 -0.414 RESID 51 (V): N 118.885 118.885 119.891 -1.006 RESID 51 (V): HA 3.437 3.437 3.586 -0.149 RESID 51 (V): CA 66.975 66.975 66.601 0.374 RESID 51 (V): CB 31.268 31.268 31.300 -0.032 RESID 51 (V): H 7.981 7.981 7.569 0.412 RESID 52 (A): N 121.555 121.555 121.962 -0.407 RESID 52 (A): HA 3.990 3.990 3.882 0.108 RESID 52 (A): CA 56.056 56.056 55.132 0.924 RESID 52 (A): CB 18.099 18.099 17.994 0.105 RESID 52 (A): H 8.499 8.499 8.048 0.451 RESID 53 (A): N 121.958 121.958 120.731 1.227 RESID 53 (A): HA 4.346 4.346 3.944 0.402 RESID 53 (A): CA 55.454 55.454 55.031 0.423 RESID 53 (A): CB 18.079 18.079 18.315 -0.236 RESID 53 (A): H 8.238 8.238 7.821 0.417 RESID 54 (Q): N 118.520 118.520 117.924 0.596 RESID 54 (Q): HA 4.157 4.157 4.186 -0.029 RESID 54 (Q): CA 59.303 59.303 58.533 0.770 RESID 54 (Q): CB 28.684 28.684 28.814 -0.130 RESID 54 (Q): H 7.914 7.914 7.695 0.219 RESID 55 (V): N 121.643 121.643 121.201 0.442 RESID 55 (V): HA 3.673 3.673 3.973 -0.300 RESID 55 (V): CA 67.521 67.521 66.884 0.637 RESID 55 (V): CB 31.569 31.569 31.241 0.328 RESID 55 (V): H 8.915 8.915 8.663 0.252 RESID 56 (H): N 120.993 120.993 119.331 1.662 RESID 56 (H): HA 4.314 4.314 4.593 -0.279 RESID 56 (H): CA 60.994 60.994 59.150 1.844 RESID 56 (H): CB 30.226 30.226 29.881 0.345 RESID 56 (H): H 8.328 8.328 8.426 -0.098 RESID 57 (R): N 119.241 119.241 117.840 1.401 RESID 57 (R): HA 3.963 3.963 4.200 -0.237 RESID 57 (R): CA 59.269 59.269 58.553 0.716 RESID 57 (R): CB 30.220 30.220 29.888 0.332 RESID 57 (R): H 7.849 7.849 7.620 0.229 RESID 58 (E): N 116.079 116.079 118.731 -2.652 RESID 58 (E): HA 3.944 3.944 4.151 -0.207 RESID 58 (E): CA 58.351 58.351 58.373 -0.022 RESID 58 (E): CB 30.571 30.571 30.630 -0.059 RESID 58 (E): H 7.874 7.874 8.064 -0.190 RESID 59 (Y): N 112.274 112.274 116.653 -4.379 RESID 59 (Y): HA 4.686 4.686 4.528 0.158 RESID 59 (Y): CA 58.616 58.616 58.532 0.084 RESID 59 (Y): CB 40.589 40.589 38.245 2.344 RESID 59 (Y): H 8.303 8.303 8.309 -0.006 RESID 60 (Q): N 115.629 115.629 114.207 1.422 RESID 60 (Q): HA 3.481 3.481 4.237 -0.756 RESID 60 (Q): CA 57.418 57.418 56.588 0.830 RESID 60 (Q): CB 25.628 25.628 26.348 -0.720 RESID 60 (Q): H 8.382 8.382 7.929 0.453 RESID 61 (V): N 114.547 114.547 117.692 -3.145 RESID 61 (V): HA 4.347 4.347 4.283 0.064 RESID 61 (V): CA 60.118 60.118 60.409 -0.291 RESID 61 (V): CB 35.547 35.547 35.355 0.192 RESID 61 (V): H 6.532 6.532 7.600 -1.068 RESID 62 (E): N 125.938 125.938 129.079 -3.141 RESID 62 (E): HA 4.270 4.270 3.280 0.990 RESID 62 (E): CA 55.857 55.857 56.813 -0.956 RESID 62 (E): CB 30.334 30.334 29.349 0.985 RESID 62 (E): H 8.741 8.741 8.386 0.355 RESID 63 (L): N 127.837 127.837 129.631 -1.794 RESID 63 (L): HA 4.845 4.845 4.811 0.034 RESID 63 (L): CA 50.751 50.751 50.776 -0.025 RESID 63 (L): CB 43.313 43.313 42.564 0.749 RESID 63 (L): H 8.939 8.939 8.030 0.909 RESID 64 (P): HA 4.446 4.446 4.573 -0.127 RESID 64 (P): CA 62.060 62.060 61.682 0.378 RESID 64 (P): CB 32.346 32.346 33.468 -1.122 RESID 65 (L): N 126.325 126.325 125.031 1.294 RESID 65 (L): HA 3.772 3.772 3.927 -0.155 RESID 65 (L): CA 58.426 58.426 57.610 0.816 RESID 65 (L): CB 40.688 40.688 41.771 -1.083 RESID 65 (L): H 8.746 8.746 8.812 -0.066 RESID 66 (K): N 114.157 114.157 118.290 -4.133 RESID 66 (K): HA 3.999 3.999 4.445 -0.446 RESID 66 (K): CA 59.383 59.383 59.041 0.342 RESID 66 (K): CB 32.166 32.166 31.873 0.293 RESID 66 (K): H 8.551 8.551 8.468 0.083 RESID 67 (V): N 119.827 119.827 119.372 0.455 RESID 67 (V): HA 3.611 3.611 3.731 -0.120 RESID 67 (V): CA 65.655 65.655 64.841 0.813 RESID 67 (V): CB 31.425 31.425 31.355 0.070 RESID 67 (V): H 7.190 7.190 7.970 -0.780 RESID 68 (L): N 120.867 120.867 121.541 -0.674 RESID 68 (L): HA 3.922 3.922 3.841 0.081 RESID 68 (L): CA 58.322 58.322 58.066 0.256 RESID 68 (L): CB 41.911 41.911 41.043 0.868 RESID 68 (L): H 6.936 6.936 7.471 -0.535 RESID 69 (F): N 112.682 112.682 114.604 -1.922 RESID 69 (F): HA 4.265 4.265 4.616 -0.351 RESID 69 (F): CA 60.265 60.265 59.630 0.634 RESID 69 (F): CB 38.725 38.725 38.951 -0.226 RESID 69 (F): H 8.201 8.201 8.367 -0.166 RESID 70 (A): N 118.803 118.803 121.191 -2.388 RESID 70 (A): HA 4.302 4.302 3.523 0.779 RESID 70 (A): CA 54.025 54.025 52.626 1.399 RESID 70 (A): CB 19.656 19.656 19.336 0.320 RESID 70 (A): H 7.448 7.448 7.194 0.254 RESID 71 (Q): N 116.280 116.280 113.704 2.576 RESID 71 (Q): HA 4.848 4.848 4.739 0.109 RESID 71 (Q): CA 53.120 53.120 52.467 0.653 RESID 71 (Q): CB 29.026 29.026 29.314 -0.288 RESID 71 (Q): H 7.561 7.561 8.174 -0.613 RESID 72 (P): HA 4.989 4.989 4.678 0.311 RESID 72 (P): CA 64.307 64.307 63.458 0.849 RESID 72 (P): CB 30.240 30.240 30.012 0.229 RESID 73 (T): N 109.972 109.972 112.142 -2.170 RESID 73 (T): HA 5.198 5.198 5.343 -0.145 RESID 73 (T): CA 59.292 59.292 59.466 -0.174 RESID 73 (T): CB 72.314 72.314 73.269 -0.955 RESID 73 (T): H 8.303 8.303 8.098 0.205 RESID 74 (I): N 125.105 125.105 123.881 1.224 RESID 74 (I): HA 3.061 3.061 3.275 -0.214 RESID 74 (I): CA 66.019 66.019 64.226 1.793 RESID 74 (I): CB 37.443 37.443 36.712 0.731 RESID 74 (I): H 9.908 9.908 9.003 0.905 RESID 75 (K): N 119.445 119.445 121.007 -1.562 RESID 75 (K): HA 3.797 3.797 4.053 -0.256 RESID 75 (K): CA 60.205 60.205 60.062 0.143 RESID 75 (K): CB 33.098 33.098 32.166 0.932 RESID 75 (K): H 9.024 9.024 8.094 0.930 RESID 76 (A): N 119.581 119.581 121.596 -2.015 RESID 76 (A): HA 4.216 4.216 4.071 0.145 RESID 76 (A): CA 54.809 54.809 54.965 -0.156 RESID 76 (A): CB 19.422 19.422 18.168 1.254 RESID 76 (A): H 7.621 7.621 8.183 -0.562 RESID 77 (L): N 121.833 121.833 118.796 3.037 RESID 77 (L): HA 4.097 4.097 3.927 0.170 RESID 77 (L): CA 57.612 57.612 57.800 -0.188 RESID 77 (L): CB 42.192 42.192 41.434 0.758 RESID 77 (L): H 8.915 8.915 8.216 0.699 RESID 78 (A): N 120.481 120.481 121.925 -1.444 RESID 78 (A): HA 3.751 3.751 3.883 -0.132 RESID 78 (A): CA 55.117 55.117 55.254 -0.137 RESID 78 (A): CB 19.603 19.603 18.116 1.487 RESID 78 (A): H 9.393 9.393 8.614 0.779 RESID 79 (Q): N 117.799 117.799 118.744 -0.945 RESID 79 (Q): HA 4.069 4.069 4.014 0.055 RESID 79 (Q): CA 58.790 58.790 58.841 -0.051 RESID 79 (Q): CB 28.256 28.256 28.944 -0.688 RESID 79 (Q): H 7.179 7.179 8.162 -0.983 RESID 80 (Y): N 121.754 121.754 121.597 0.157 RESID 80 (Y): HA 3.982 3.982 4.097 -0.115 RESID 80 (Y): CA 61.965 61.965 61.575 0.390 RESID 80 (Y): CB 38.227 38.227 38.566 -0.339 RESID 80 (Y): H 7.716 7.716 8.443 -0.727 RESID 81 (V): N 117.864 117.864 118.628 -0.764 RESID 81 (V): HA 3.264 3.264 3.613 -0.349 RESID 81 (V): CA 66.719 66.719 65.812 0.907 RESID 81 (V): CB 32.032 32.032 31.064 0.968 RESID 81 (V): H 8.536 8.536 8.588 -0.052 RESID 82 (A): N 121.044 121.044 122.513 -1.469 RESID 82 (A): HA 3.931 3.931 4.010 -0.079 RESID 82 (A): CA 55.130 55.130 55.501 -0.371 RESID 82 (A): CB 18.588 18.588 18.176 0.412 RESID 82 (A): H 8.420 8.420 8.305 0.115 RESID 83 (T): N 109.020 109.020 111.355 -2.335 RESID 83 (T): HA 4.081 4.081 4.093 -0.012 RESID 83 (T): CA 64.388 64.388 64.608 -0.220 RESID 83 (T): CB 69.529 69.529 68.835 0.694 RESID 83 (T): H 7.558 7.558 7.954 -0.396 RESID 84 (R): N 119.856 119.856 118.604 1.252 RESID 84 (R): HA 4.199 4.199 4.338 -0.139 RESID 84 (R): CA 56.279 56.279 58.139 -1.860 RESID 84 (R): CB 30.866 30.866 30.691 0.175 RESID 84 (R): H 7.368 7.368 7.365 0.003 RESID 85 (S): N 114.607 114.607 113.714 0.893 RESID 85 (S): HA 4.301 4.301 4.700 -0.399 RESID 85 (S): CA 58.927 58.927 59.856 -0.929 RESID 85 (S): CB 63.778 63.778 63.919 -0.141 RESID 85 (S): H 7.783 7.783 8.280 -0.497 RESID 86 (H): HA 4.608 4.608 4.189 0.419 RESID 86 (H): CA 56.102 56.102 57.335 -1.233 RESID 86 (H): CB 30.233 30.233 29.894 0.339 RESID 87 (H): N 125.453 125.453 117.076 8.377 RESID 87 (H): HA 4.421 4.421 4.093 0.328 RESID 87 (H): CA 57.381 57.381 56.744 0.637 RESID 87 (H): CB 30.430 30.430 26.941 3.489 RESID 87 (H): H 8.102 8.102 8.398 -0.296 N HA C CA CB H RESID 4 (T): -0.719 -0.053 ----- -0.353 1.316 -0.119 RESID 5 (E): 0.943 0.104 ----- -0.350 0.601 0.351 RESID 6 (A): 4.164 -0.285 ----- 1.391 -0.197 0.782 RESID 7 (Q): -4.931 0.050 ----- 0.190 0.266 -0.020 RESID 8 (Y): 2.126 0.031 ----- 1.395 -0.493 -0.032 RESID 9 (V): 0.869 -0.002 ----- 0.359 0.172 -1.342 RESID 10 (A): 2.131 -0.420 ----- -0.324 -0.786 0.202 RESID 11 (P): ----- -0.269 ----- 0.999 0.324 ----- RESID 12 (T): 1.851 0.083 ----- -0.133 2.806 1.636 RESID 13 (N): -3.579 -0.066 ----- -0.173 -0.622 -0.409 RESID 14 (A): ----- 0.047 ----- 0.745 0.353 ----- RESID 15 (V): 2.696 0.452 ----- -1.270 -0.162 -0.221 RESID 16 (E): -1.210 -0.298 ----- 0.096 1.909 0.497 RESID 17 (S): -2.184 -0.045 ----- 0.529 -0.233 0.433 RESID 18 (K): 2.990 0.009 ----- -1.987 -2.479 0.477 RESID 19 (L): -0.905 -0.066 ----- -0.222 0.743 1.081 RESID 20 (A): -0.120 0.074 ----- 1.118 -1.094 0.393 RESID 21 (E): -0.578 0.062 ----- 0.415 0.116 0.082 RESID 22 (I): 0.194 -0.048 ----- 0.545 0.648 0.624 RESID 23 (W): 0.253 -0.134 ----- 0.823 0.466 1.027 RESID 24 (E): 0.862 0.237 ----- 0.975 0.168 1.040 RESID 25 (R): 0.916 0.050 ----- 0.659 0.349 0.514 RESID 26 (V): 0.830 -0.130 ----- 0.884 0.929 1.022 RESID 27 (L): 0.347 0.044 ----- -0.192 0.472 0.739 RESID 28 (G): 0.999 ----- ----- 1.151 ----- 0.234 RESID 29 (V): -0.675 -0.236 ----- 0.340 1.159 -0.493 RESID 30 (S): -0.371 -0.119 ----- -1.325 1.650 -0.056 RESID 31 (G): -3.279 ----- ----- 1.456 ----- -0.754 RESID 32 (I): -2.101 -0.179 ----- 1.809 1.716 0.556 RESID 33 (G): 0.477 ----- ----- 0.684 ----- 0.501 RESID 34 (I): -8.362 0.107 ----- -0.109 -0.330 -0.291 RESID 35 (L): 3.398 0.075 ----- -0.286 0.963 0.381 RESID 36 (D): -1.502 -0.155 ----- -0.615 -0.873 -0.253 RESID 37 (N): -0.822 -0.378 ----- 0.570 0.040 0.625 RESID 38 (F): -1.790 -0.360 ----- -0.164 2.031 0.806 RESID 39 (F): -3.103 -0.629 ----- -1.012 -0.607 -0.662 RESID 40 (Q): -1.027 0.241 ----- -1.278 0.909 0.424 RESID 41 (I): -6.185 0.547 ----- -0.509 0.130 -0.541 RESID 42 (G): -0.919 ----- ----- -0.293 ----- -0.288 RESID 43 (G): -0.265 ----- ----- 1.161 ----- 0.303 RESID 44 (H): -6.513 0.003 ----- 0.212 0.854 -1.322 RESID 45 (A): ----- 0.129 ----- 1.994 0.459 ----- RESID 46 (L): -0.644 0.423 ----- 0.607 -0.407 0.359 RESID 47 (K): 0.783 0.344 ----- -0.169 1.565 0.435 RESID 48 (A): -0.038 -0.056 ----- 0.108 0.301 0.358 RESID 49 (M): -0.330 0.147 ----- 0.417 0.637 -0.399 RESID 50 (A): 2.231 0.294 ----- 0.188 0.207 -0.414 RESID 51 (V): -1.006 -0.149 ----- 0.374 -0.032 0.412 RESID 52 (A): -0.407 0.108 ----- 0.924 0.105 0.451 RESID 53 (A): 1.227 0.402 ----- 0.423 -0.236 0.417 RESID 54 (Q): 0.596 -0.029 ----- 0.770 -0.130 0.219 RESID 55 (V): 0.442 -0.300 ----- 0.637 0.328 0.252 RESID 56 (H): 1.662 -0.279 ----- 1.844 0.345 -0.098 RESID 57 (R): 1.401 -0.237 ----- 0.716 0.332 0.229 RESID 58 (E): -2.652 -0.207 ----- -0.022 -0.059 -0.190 RESID 59 (Y): -4.379 0.158 ----- 0.084 2.344 -0.006 RESID 60 (Q): 1.422 -0.756 ----- 0.830 -0.720 0.453 RESID 61 (V): -3.145 0.064 ----- -0.291 0.192 -1.068 RESID 62 (E): -3.141 0.990 ----- -0.956 0.985 0.355 RESID 63 (L): -1.794 0.034 ----- -0.025 0.749 0.909 RESID 64 (P): ----- -0.127 ----- 0.378 -1.122 ----- RESID 65 (L): 1.294 -0.155 ----- 0.816 -1.083 -0.066 RESID 66 (K): -4.133 -0.446 ----- 0.342 0.293 0.083 RESID 67 (V): 0.455 -0.120 ----- 0.813 0.070 -0.780 RESID 68 (L): -0.674 0.081 ----- 0.256 0.868 -0.535 RESID 69 (F): -1.922 -0.351 ----- 0.634 -0.226 -0.166 RESID 70 (A): -2.388 0.779 ----- 1.399 0.320 0.254 RESID 71 (Q): 2.576 0.109 ----- 0.653 -0.288 -0.613 RESID 72 (P): ----- 0.311 ----- 0.849 0.229 ----- RESID 73 (T): -2.170 -0.145 ----- -0.174 -0.955 0.205 RESID 74 (I): 1.224 -0.214 ----- 1.793 0.731 0.905 RESID 75 (K): -1.562 -0.256 ----- 0.143 0.932 0.930 RESID 76 (A): -2.015 0.145 ----- -0.156 1.254 -0.562 RESID 77 (L): 3.037 0.170 ----- -0.188 0.758 0.699 RESID 78 (A): -1.444 -0.132 ----- -0.137 1.487 0.779 RESID 79 (Q): -0.945 0.055 ----- -0.051 -0.688 -0.983 RESID 80 (Y): 0.157 -0.115 ----- 0.390 -0.339 -0.727 RESID 81 (V): -0.764 -0.349 ----- 0.907 0.968 -0.052 RESID 82 (A): -1.469 -0.079 ----- -0.371 0.412 0.115 RESID 83 (T): -2.335 -0.012 ----- -0.220 0.694 -0.396 RESID 84 (R): 1.252 -0.139 ----- -1.860 0.175 0.003 RESID 85 (S): 0.893 -0.399 ----- -0.929 -0.141 -0.497 RESID 86 (H): ----- 0.419 ----- -1.233 0.339 ----- RESID 87 (H): 8.377 0.328 ----- 0.637 3.489 -0.296 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 78 Average Difference: 0.454 +/- 2.503 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 90 Average Difference: 0.037 +/- 0.349 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: 0.834 ppm Count: 85 Average Difference: -0.247 +/- 0.801 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 80 Average Difference: -0.362 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 78 Average Difference: -0.114 +/- 0.590 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.142 0.018 RESID 3 (V): CA 63.130 63.130 61.188 1.942 RESID 3 (V): CB 32.605 32.605 32.922 -0.317 RESID 4 (T): N 117.074 117.074 119.385 -2.311 RESID 4 (T): HA 4.454 4.454 4.288 0.166 RESID 4 (T): CA 61.454 61.454 63.673 -2.219 RESID 4 (T): CB 70.203 70.203 68.942 1.261 RESID 4 (T): H 8.269 8.269 8.485 -0.216 RESID 5 (E): N 122.628 122.628 126.868 -4.240 RESID 5 (E): HA 4.305 4.305 4.496 -0.191 RESID 5 (E): CA 56.689 56.689 56.771 -0.082 RESID 5 (E): CB 30.297 30.297 30.129 0.168 RESID 5 (E): H 8.465 8.465 8.685 -0.220 RESID 6 (A): N 124.915 124.915 124.098 0.817 RESID 6 (A): HA 4.301 4.301 4.699 -0.398 RESID 6 (A): CA 52.392 52.392 51.434 0.958 RESID 6 (A): CB 19.520 19.520 20.473 -0.953 RESID 6 (A): H 8.333 8.333 8.034 0.299 RESID 7 (Q): N 120.476 120.476 121.265 -0.789 RESID 7 (Q): HA 4.275 4.275 4.292 -0.017 RESID 7 (Q): CA 55.512 55.512 55.121 0.391 RESID 7 (Q): CB 29.495 29.495 29.484 0.011 RESID 7 (Q): H 8.340 8.340 8.353 -0.013 RESID 8 (Y): N 124.499 124.499 122.048 2.451 RESID 8 (Y): HA 4.386 4.386 4.476 -0.090 RESID 8 (Y): CA 60.233 60.233 58.127 2.106 RESID 8 (Y): CB 38.173 38.173 38.589 -0.416 RESID 8 (Y): H 8.506 8.506 8.533 -0.027 RESID 9 (V): N 130.011 130.011 130.526 -0.515 RESID 9 (V): HA 3.748 3.748 3.910 -0.162 RESID 9 (V): CA 61.317 61.317 60.186 1.131 RESID 9 (V): CB 34.738 34.738 34.904 -0.166 RESID 9 (V): H 6.756 6.756 8.009 -1.253 RESID 10 (A): N 130.264 130.264 128.321 1.943 RESID 10 (A): HA 4.172 4.172 4.584 -0.412 RESID 10 (A): CA 50.602 50.602 50.811 -0.209 RESID 10 (A): CB 17.676 17.676 18.266 -0.590 RESID 10 (A): H 8.125 8.125 8.042 0.083 RESID 11 (P): HA 4.186 4.186 4.295 -0.109 RESID 11 (P): CA 63.808 63.808 63.116 0.692 RESID 11 (P): CB 32.674 32.674 32.308 0.366 RESID 12 (T): N 113.591 113.591 110.879 2.712 RESID 12 (T): HA 4.469 4.469 4.375 0.094 RESID 12 (T): CA 61.950 61.950 61.446 0.504 RESID 12 (T): CB 71.622 71.622 69.998 1.624 RESID 12 (T): H 9.701 9.701 8.929 0.772 RESID 13 (N): N 116.088 116.088 120.098 -4.010 RESID 13 (N): HA 4.771 4.771 4.855 -0.084 RESID 13 (N): CA 51.947 51.947 51.419 0.528 RESID 13 (N): CB 39.736 39.736 40.873 -1.137 RESID 13 (N): H 7.423 7.423 7.879 -0.456 RESID 14 (A): HA 4.136 4.136 4.052 0.084 RESID 14 (A): CA 55.484 55.484 54.817 0.667 RESID 14 (A): CB 19.020 19.020 18.472 0.548 RESID 15 (V): N 120.332 120.332 117.422 2.910 RESID 15 (V): HA 4.191 4.191 3.723 0.468 RESID 15 (V): CA 65.158 65.158 65.641 -0.483 RESID 15 (V): CB 31.513 31.513 31.710 -0.197 RESID 15 (V): H 7.938 7.938 8.248 -0.310 RESID 16 (E): N 118.751 118.751 120.680 -1.929 RESID 16 (E): HA 3.550 3.550 3.876 -0.326 RESID 16 (E): CA 59.495 59.495 59.706 -0.212 RESID 16 (E): CB 30.851 30.851 29.066 1.785 RESID 16 (E): H 8.470 8.470 7.923 0.547 RESID 17 (S): N 112.637 112.637 114.939 -2.302 RESID 17 (S): HA 3.968 3.968 4.089 -0.121 RESID 17 (S): CA 62.523 62.523 61.669 0.854 RESID 17 (S): CB 62.669 62.669 62.872 -0.203 RESID 17 (S): H 8.386 8.386 7.893 0.493 RESID 18 (K): N 124.394 124.394 121.497 2.897 RESID 18 (K): HA 4.287 4.287 4.023 0.264 RESID 18 (K): CA 57.421 57.421 59.172 -1.751 RESID 18 (K): CB 30.018 30.018 32.202 -2.184 RESID 18 (K): H 8.104 8.104 7.428 0.676 RESID 19 (L): N 118.589 118.589 119.661 -1.072 RESID 19 (L): HA 4.027 4.027 4.077 -0.050 RESID 19 (L): CA 58.178 58.178 58.435 -0.257 RESID 19 (L): CB 42.135 42.135 41.389 0.746 RESID 19 (L): H 8.742 8.742 8.000 0.742 RESID 20 (A): N 121.037 121.037 121.538 -0.501 RESID 20 (A): HA 3.775 3.775 3.659 0.116 RESID 20 (A): CA 56.194 56.194 55.245 0.949 RESID 20 (A): CB 16.862 16.862 17.939 -1.077 RESID 20 (A): H 8.199 8.199 8.411 -0.212 RESID 21 (E): N 118.948 118.948 118.527 0.421 RESID 21 (E): HA 4.129 4.129 4.096 0.033 RESID 21 (E): CA 59.788 59.788 59.547 0.241 RESID 21 (E): CB 29.887 29.887 29.545 0.342 RESID 21 (E): H 7.716 7.716 7.988 -0.272 RESID 22 (I): N 120.355 120.355 120.150 0.205 RESID 22 (I): HA 3.780 3.780 3.953 -0.173 RESID 22 (I): CA 65.850 65.850 63.906 1.944 RESID 22 (I): CB 38.677 38.677 36.986 1.691 RESID 22 (I): H 8.409 8.409 8.021 0.388 RESID 23 (W): N 120.272 120.272 120.103 0.169 RESID 23 (W): HA 4.191 4.191 4.382 -0.191 RESID 23 (W): CA 61.819 61.819 60.805 1.014 RESID 23 (W): CB 29.177 29.177 28.210 0.967 RESID 23 (W): H 9.551 9.551 8.853 0.698 RESID 24 (E): N 119.281 119.281 119.625 -0.344 RESID 24 (E): HA 4.210 4.210 4.082 0.128 RESID 24 (E): CA 60.695 60.695 59.825 0.870 RESID 24 (E): CB 29.397 29.397 29.577 -0.180 RESID 24 (E): H 9.039 9.039 8.260 0.779 RESID 25 (R): N 119.408 119.408 118.580 0.828 RESID 25 (R): HA 4.205 4.205 4.164 0.041 RESID 25 (R): CA 59.015 59.015 58.703 0.312 RESID 25 (R): CB 30.246 30.246 30.023 0.223 RESID 25 (R): H 8.060 8.060 8.034 0.026 RESID 26 (V): N 119.220 119.220 119.557 -0.337 RESID 26 (V): HA 3.782 3.782 3.742 0.040 RESID 26 (V): CA 65.845 65.845 65.663 0.182 RESID 26 (V): CB 32.717 32.717 32.112 0.605 RESID 26 (V): H 8.475 8.475 7.873 0.602 RESID 27 (L): N 116.095 116.095 115.898 0.197 RESID 27 (L): HA 4.018 4.018 4.036 -0.018 RESID 27 (L): CA 55.757 55.757 55.942 -0.185 RESID 27 (L): CB 42.504 42.504 42.080 0.424 RESID 27 (L): H 9.005 9.005 8.234 0.771 RESID 28 (G): N 108.722 108.722 107.140 1.582 RESID 28 (G): CA 46.721 46.721 45.649 1.072 RESID 28 (G): H 8.056 8.056 8.217 -0.161 RESID 29 (V): N 115.103 115.103 115.865 -0.762 RESID 29 (V): HA 4.457 4.457 4.772 -0.315 RESID 29 (V): CA 59.845 59.845 59.155 0.690 RESID 29 (V): CB 35.477 35.477 34.070 1.407 RESID 29 (V): H 7.044 7.044 7.538 -0.494 RESID 30 (S): N 115.417 115.417 115.041 0.376 RESID 30 (S): HA 4.683 4.683 4.881 -0.198 RESID 30 (S): CA 56.970 56.970 57.816 -0.845 RESID 30 (S): CB 65.294 65.294 64.118 1.176 RESID 30 (S): H 8.151 8.151 8.228 -0.077 RESID 31 (G): N 112.008 112.008 115.906 -3.898 RESID 31 (G): CA 46.545 46.545 44.727 1.818 RESID 31 (G): H 8.573 8.573 8.862 -0.289 RESID 32 (I): N 121.204 121.204 122.438 -1.234 RESID 32 (I): HA 3.898 3.898 4.052 -0.154 RESID 32 (I): CA 63.126 63.126 60.692 2.434 RESID 32 (I): CB 38.993 38.993 37.556 1.437 RESID 32 (I): H 8.241 8.241 7.565 0.676 RESID 33 (G): N 115.038 115.038 113.797 1.241 RESID 33 (G): CA 44.330 44.330 43.792 0.538 RESID 33 (G): H 8.760 8.760 8.269 0.491 RESID 34 (I): N 110.067 110.067 120.536 -10.469 RESID 34 (I): HA 4.017 4.017 3.874 0.143 RESID 34 (I): CA 64.500 64.500 64.197 0.303 RESID 34 (I): CB 37.731 37.731 37.812 -0.081 RESID 34 (I): H 8.566 8.566 8.604 -0.038 RESID 35 (L): N 117.052 117.052 113.228 3.824 RESID 35 (L): HA 4.692 4.692 4.615 0.077 RESID 35 (L): CA 53.247 53.247 53.596 -0.349 RESID 35 (L): CB 42.094 42.094 41.521 0.573 RESID 35 (L): H 8.191 8.191 7.753 0.438 RESID 36 (D): N 121.535 121.535 122.978 -1.443 RESID 36 (D): HA 4.387 4.387 4.657 -0.270 RESID 36 (D): CA 55.244 55.244 55.038 0.206 RESID 36 (D): CB 41.170 41.170 42.863 -1.693 RESID 36 (D): H 7.098 7.098 7.551 -0.453 RESID 37 (N): N 123.266 123.266 123.523 -0.257 RESID 37 (N): HA 4.954 4.954 5.420 -0.466 RESID 37 (N): CA 53.319 53.319 53.353 -0.034 RESID 37 (N): CB 39.610 39.610 39.545 0.065 RESID 37 (N): H 9.116 9.116 8.670 0.446 RESID 38 (F): N 126.469 126.469 126.973 -0.504 RESID 38 (F): HA 3.393 3.393 3.686 -0.293 RESID 38 (F): CA 61.965 61.965 62.346 -0.381 RESID 38 (F): CB 40.851 40.851 38.742 2.109 RESID 38 (F): H 9.344 9.344 8.700 0.644 RESID 39 (F): N 112.189 112.189 114.846 -2.657 RESID 39 (F): HA 3.933 3.933 4.509 -0.576 RESID 39 (F): CA 59.682 59.682 60.501 -0.819 RESID 39 (F): CB 38.040 38.040 38.314 -0.274 RESID 39 (F): H 8.052 8.052 8.035 0.017 RESID 40 (Q): N 119.928 119.928 120.127 -0.199 RESID 40 (Q): HA 4.392 4.392 4.184 0.208 RESID 40 (Q): CA 57.191 57.191 58.085 -0.894 RESID 40 (Q): CB 29.466 29.466 28.178 1.288 RESID 40 (Q): H 8.297 8.297 8.062 0.235 RESID 41 (I): N 110.997 110.997 117.385 -6.388 RESID 41 (I): HA 4.493 4.493 3.887 0.606 RESID 41 (I): CA 61.348 61.348 62.089 -0.741 RESID 41 (I): CB 37.882 37.882 38.100 -0.218 RESID 41 (I): H 7.133 7.133 7.493 -0.360 RESID 42 (G): N 106.355 106.355 106.337 0.018 RESID 42 (G): CA 44.679 44.679 44.574 0.105 RESID 42 (G): H 7.433 7.433 7.383 0.050 RESID 43 (G): N 107.808 107.808 108.254 -0.446 RESID 43 (G): CA 45.389 45.389 44.094 1.295 RESID 43 (G): H 7.826 7.826 7.543 0.283 RESID 44 (H): N 112.337 112.337 118.237 -5.900 RESID 44 (H): HA 4.979 4.979 5.027 -0.048 RESID 44 (H): CA 54.773 54.773 54.808 -0.035 RESID 44 (H): CB 31.867 31.867 30.875 0.992 RESID 44 (H): H 6.369 6.369 7.858 -1.489 RESID 45 (A): HA 4.264 4.264 4.203 0.061 RESID 45 (A): CA 57.581 57.581 55.573 2.008 RESID 45 (A): CB 18.718 18.718 18.298 0.420 RESID 46 (L): N 117.791 117.791 118.669 -0.878 RESID 46 (L): HA 4.420 4.420 4.080 0.340 RESID 46 (L): CA 58.559 58.559 58.335 0.224 RESID 46 (L): CB 41.652 41.652 42.019 -0.367 RESID 46 (L): H 8.807 8.807 8.380 0.427 RESID 47 (K): N 118.822 118.822 118.292 0.530 RESID 47 (K): HA 4.200 4.200 3.840 0.360 RESID 47 (K): CA 58.352 58.352 58.689 -0.337 RESID 47 (K): CB 32.994 32.994 31.344 1.650 RESID 47 (K): H 7.589 7.589 7.188 0.401 RESID 48 (A): N 122.769 122.769 122.623 0.146 RESID 48 (A): HA 3.575 3.575 3.525 0.050 RESID 48 (A): CA 55.102 55.102 55.030 0.072 RESID 48 (A): CB 18.239 18.239 18.082 0.157 RESID 48 (A): H 8.736 8.736 8.491 0.245 RESID 49 (M): N 116.936 116.936 117.156 -0.220 RESID 49 (M): HA 4.169 4.169 4.071 0.098 RESID 49 (M): CA 58.869 58.869 58.112 0.756 RESID 49 (M): CB 32.511 32.511 31.833 0.678 RESID 49 (M): H 8.000 8.000 8.002 -0.002 RESID 50 (A): N 123.686 123.686 122.042 1.644 RESID 50 (A): HA 4.401 4.401 4.075 0.326 RESID 50 (A): CA 55.265 55.265 55.132 0.133 RESID 50 (A): CB 18.320 18.320 17.961 0.359 RESID 50 (A): H 7.389 7.389 8.012 -0.623 RESID 51 (V): N 118.885 118.885 118.759 0.126 RESID 51 (V): HA 3.437 3.437 3.555 -0.118 RESID 51 (V): CA 66.975 66.975 66.263 0.712 RESID 51 (V): CB 31.268 31.268 31.324 -0.056 RESID 51 (V): H 7.981 7.981 7.563 0.418 RESID 52 (A): N 121.555 121.555 122.156 -0.601 RESID 52 (A): HA 3.990 3.990 3.894 0.096 RESID 52 (A): CA 56.056 56.056 55.058 0.998 RESID 52 (A): CB 18.099 18.099 18.075 0.024 RESID 52 (A): H 8.499 8.499 7.845 0.654 RESID 53 (A): N 121.958 121.958 120.040 1.918 RESID 53 (A): HA 4.346 4.346 4.050 0.296 RESID 53 (A): CA 55.454 55.454 55.057 0.397 RESID 53 (A): CB 18.079 18.079 18.287 -0.208 RESID 53 (A): H 8.238 8.238 8.106 0.132 RESID 54 (Q): N 118.520 118.520 118.221 0.299 RESID 54 (Q): HA 4.157 4.157 4.162 -0.005 RESID 54 (Q): CA 59.303 59.303 58.566 0.737 RESID 54 (Q): CB 28.684 28.684 29.076 -0.392 RESID 54 (Q): H 7.914 7.914 7.628 0.286 RESID 55 (V): N 121.643 121.643 121.543 0.100 RESID 55 (V): HA 3.673 3.673 3.830 -0.157 RESID 55 (V): CA 67.521 67.521 67.387 0.134 RESID 55 (V): CB 31.569 31.569 31.862 -0.293 RESID 55 (V): H 8.915 8.915 8.638 0.277 RESID 56 (H): N 120.993 120.993 118.962 2.031 RESID 56 (H): HA 4.314 4.314 4.699 -0.385 RESID 56 (H): CA 60.994 60.994 58.723 2.271 RESID 56 (H): CB 30.226 30.226 29.916 0.310 RESID 56 (H): H 8.328 8.328 8.577 -0.249 RESID 57 (R): N 119.241 119.241 118.110 1.131 RESID 57 (R): HA 3.963 3.963 4.231 -0.268 RESID 57 (R): CA 59.269 59.269 58.564 0.705 RESID 57 (R): CB 30.220 30.220 29.896 0.324 RESID 57 (R): H 7.849 7.849 7.647 0.202 RESID 58 (E): N 116.079 116.079 118.718 -2.639 RESID 58 (E): HA 3.944 3.944 4.244 -0.300 RESID 58 (E): CA 58.351 58.351 58.368 -0.017 RESID 58 (E): CB 30.571 30.571 30.715 -0.144 RESID 58 (E): H 7.874 7.874 8.166 -0.292 RESID 59 (Y): N 112.274 112.274 117.821 -5.547 RESID 59 (Y): HA 4.686 4.686 4.531 0.155 RESID 59 (Y): CA 58.616 58.616 59.397 -0.781 RESID 59 (Y): CB 40.589 40.589 38.342 2.247 RESID 59 (Y): H 8.303 8.303 8.601 -0.298 RESID 60 (Q): N 115.629 115.629 116.048 -0.419 RESID 60 (Q): HA 3.481 3.481 4.307 -0.826 RESID 60 (Q): CA 57.418 57.418 56.935 0.483 RESID 60 (Q): CB 25.628 25.628 26.818 -1.190 RESID 60 (Q): H 8.382 8.382 8.108 0.274 RESID 61 (V): N 114.547 114.547 116.920 -2.373 RESID 61 (V): HA 4.347 4.347 4.234 0.113 RESID 61 (V): CA 60.118 60.118 59.933 0.185 RESID 61 (V): CB 35.547 35.547 35.699 -0.152 RESID 61 (V): H 6.532 6.532 7.990 -1.458 RESID 62 (E): N 125.938 125.938 128.349 -2.411 RESID 62 (E): HA 4.270 4.270 3.467 0.803 RESID 62 (E): CA 55.857 55.857 56.762 -0.905 RESID 62 (E): CB 30.334 30.334 30.114 0.220 RESID 62 (E): H 8.741 8.741 8.350 0.391 RESID 63 (L): N 127.837 127.837 128.521 -0.684 RESID 63 (L): HA 4.845 4.845 4.734 0.111 RESID 63 (L): CA 50.751 50.751 50.524 0.227 RESID 63 (L): CB 43.313 43.313 42.037 1.276 RESID 63 (L): H 8.939 8.939 8.282 0.657 RESID 64 (P): HA 4.446 4.446 4.501 -0.055 RESID 64 (P): CA 62.060 62.060 61.909 0.151 RESID 64 (P): CB 32.346 32.346 33.200 -0.854 RESID 65 (L): N 126.325 126.325 124.055 2.270 RESID 65 (L): HA 3.772 3.772 3.931 -0.159 RESID 65 (L): CA 58.426 58.426 57.376 1.050 RESID 65 (L): CB 40.688 40.688 41.996 -1.308 RESID 65 (L): H 8.746 8.746 8.885 -0.139 RESID 66 (K): N 114.157 114.157 117.984 -3.827 RESID 66 (K): HA 3.999 3.999 4.335 -0.336 RESID 66 (K): CA 59.383 59.383 59.263 0.120 RESID 66 (K): CB 32.166 32.166 31.660 0.506 RESID 66 (K): H 8.551 8.551 8.113 0.438 RESID 67 (V): N 119.827 119.827 119.745 0.082 RESID 67 (V): HA 3.611 3.611 3.650 -0.039 RESID 67 (V): CA 65.655 65.655 64.730 0.925 RESID 67 (V): CB 31.425 31.425 31.767 -0.342 RESID 67 (V): H 7.190 7.190 7.423 -0.233 RESID 68 (L): N 120.867 120.867 123.199 -2.332 RESID 68 (L): HA 3.922 3.922 3.845 0.077 RESID 68 (L): CA 58.322 58.322 57.987 0.335 RESID 68 (L): CB 41.911 41.911 41.186 0.725 RESID 68 (L): H 6.936 6.936 7.458 -0.522 RESID 69 (F): N 112.682 112.682 117.083 -4.401 RESID 69 (F): HA 4.265 4.265 4.679 -0.414 RESID 69 (F): CA 60.265 60.265 60.011 0.254 RESID 69 (F): CB 38.725 38.725 38.422 0.303 RESID 69 (F): H 8.201 8.201 8.518 -0.317 RESID 70 (A): N 118.803 118.803 121.745 -2.942 RESID 70 (A): HA 4.302 4.302 3.451 0.851 RESID 70 (A): CA 54.025 54.025 53.340 0.685 RESID 70 (A): CB 19.656 19.656 19.015 0.641 RESID 70 (A): H 7.448 7.448 7.054 0.394 RESID 71 (Q): N 116.280 116.280 115.214 1.066 RESID 71 (Q): HA 4.848 4.848 4.746 0.102 RESID 71 (Q): CA 53.120 53.120 52.259 0.861 RESID 71 (Q): CB 29.026 29.026 29.887 -0.861 RESID 71 (Q): H 7.561 7.561 8.072 -0.511 RESID 72 (P): HA 4.989 4.989 4.711 0.278 RESID 72 (P): CA 64.307 64.307 63.044 1.263 RESID 72 (P): CB 30.240 30.240 30.091 0.149 RESID 73 (T): N 109.972 109.972 112.432 -2.460 RESID 73 (T): HA 5.198 5.198 5.304 -0.106 RESID 73 (T): CA 59.292 59.292 59.513 -0.221 RESID 73 (T): CB 72.314 72.314 73.222 -0.907 RESID 73 (T): H 8.303 8.303 8.052 0.251 RESID 74 (I): N 125.105 125.105 123.574 1.531 RESID 74 (I): HA 3.061 3.061 3.215 -0.154 RESID 74 (I): CA 66.019 66.019 64.148 1.871 RESID 74 (I): CB 37.443 37.443 36.605 0.838 RESID 74 (I): H 9.908 9.908 9.006 0.902 RESID 75 (K): N 119.445 119.445 121.024 -1.579 RESID 75 (K): HA 3.797 3.797 3.835 -0.038 RESID 75 (K): CA 60.205 60.205 60.176 0.029 RESID 75 (K): CB 33.098 33.098 32.093 1.005 RESID 75 (K): H 9.024 9.024 7.715 1.309 RESID 76 (A): N 119.581 119.581 121.580 -1.999 RESID 76 (A): HA 4.216 4.216 4.059 0.157 RESID 76 (A): CA 54.809 54.809 54.951 -0.142 RESID 76 (A): CB 19.422 19.422 18.161 1.261 RESID 76 (A): H 7.621 7.621 8.200 -0.579 RESID 77 (L): N 121.833 121.833 118.984 2.849 RESID 77 (L): HA 4.097 4.097 3.954 0.143 RESID 77 (L): CA 57.612 57.612 57.571 0.041 RESID 77 (L): CB 42.192 42.192 41.355 0.837 RESID 77 (L): H 8.915 8.915 8.077 0.838 RESID 78 (A): N 120.481 120.481 122.205 -1.724 RESID 78 (A): HA 3.751 3.751 3.852 -0.101 RESID 78 (A): CA 55.117 55.117 55.370 -0.253 RESID 78 (A): CB 19.603 19.603 18.096 1.508 RESID 78 (A): H 9.393 9.393 8.657 0.736 RESID 79 (Q): N 117.799 117.799 118.120 -0.321 RESID 79 (Q): HA 4.069 4.069 4.027 0.042 RESID 79 (Q): CA 58.790 58.790 58.837 -0.047 RESID 79 (Q): CB 28.256 28.256 28.934 -0.678 RESID 79 (Q): H 7.179 7.179 8.090 -0.911 RESID 80 (Y): N 121.754 121.754 121.762 -0.008 RESID 80 (Y): HA 3.982 3.982 4.113 -0.131 RESID 80 (Y): CA 61.965 61.965 61.800 0.165 RESID 80 (Y): CB 38.227 38.227 38.528 -0.301 RESID 80 (Y): H 7.716 7.716 8.372 -0.656 RESID 81 (V): N 117.864 117.864 119.028 -1.164 RESID 81 (V): HA 3.264 3.264 3.443 -0.179 RESID 81 (V): CA 66.719 66.719 65.764 0.955 RESID 81 (V): CB 32.032 32.032 31.407 0.625 RESID 81 (V): H 8.536 8.536 8.543 -0.007 RESID 82 (A): N 121.044 121.044 122.124 -1.080 RESID 82 (A): HA 3.931 3.931 4.048 -0.117 RESID 82 (A): CA 55.130 55.130 55.337 -0.207 RESID 82 (A): CB 18.588 18.588 18.286 0.302 RESID 82 (A): H 8.420 8.420 8.023 0.397 RESID 83 (T): N 109.020 109.020 113.001 -3.981 RESID 83 (T): HA 4.081 4.081 4.064 0.017 RESID 83 (T): CA 64.388 64.388 65.793 -1.405 RESID 83 (T): CB 69.529 69.529 68.828 0.701 RESID 83 (T): H 7.558 7.558 8.132 -0.574 RESID 84 (R): N 119.856 119.856 118.761 1.095 RESID 84 (R): HA 4.199 4.199 4.477 -0.278 RESID 84 (R): CA 56.279 56.279 57.128 -0.849 RESID 84 (R): CB 30.866 30.866 30.203 0.662 RESID 84 (R): H 7.368 7.368 7.371 -0.003 RESID 85 (S): N 114.607 114.607 114.789 -0.182 RESID 85 (S): HA 4.301 4.301 4.402 -0.101 RESID 85 (S): CA 58.927 58.927 57.018 1.909 RESID 85 (S): CB 63.778 63.778 63.659 0.119 RESID 85 (S): H 7.783 7.783 7.580 0.203 RESID 86 (H): HA 4.608 4.608 4.378 0.230 RESID 86 (H): CA 56.102 56.102 56.589 -0.487 RESID 86 (H): CB 30.233 30.233 28.975 1.258 RESID 87 (H): N 125.453 125.453 120.923 4.530 RESID 87 (H): HA 4.421 4.421 4.572 -0.151 RESID 87 (H): CA 57.381 57.381 55.950 1.431 RESID 87 (H): CB 30.430 30.430 29.883 0.547 RESID 87 (H): H 8.102 8.102 8.116 -0.014 N HA C CA CB H RESID 4 (T): -2.311 0.166 ----- -2.219 1.261 -0.216 RESID 5 (E): -4.240 -0.191 ----- -0.082 0.168 -0.220 RESID 6 (A): 0.817 -0.398 ----- 0.958 -0.953 0.299 RESID 7 (Q): -0.789 -0.017 ----- 0.391 0.011 -0.013 RESID 8 (Y): 2.451 -0.090 ----- 2.106 -0.416 -0.027 RESID 9 (V): -0.515 -0.162 ----- 1.131 -0.166 -1.253 RESID 10 (A): 1.943 -0.412 ----- -0.209 -0.590 0.083 RESID 11 (P): ----- -0.109 ----- 0.692 0.366 ----- RESID 12 (T): 2.712 0.094 ----- 0.504 1.624 0.772 RESID 13 (N): -4.010 -0.084 ----- 0.528 -1.137 -0.456 RESID 14 (A): ----- 0.084 ----- 0.667 0.548 ----- RESID 15 (V): 2.910 0.468 ----- -0.483 -0.197 -0.310 RESID 16 (E): -1.929 -0.326 ----- -0.212 1.785 0.547 RESID 17 (S): -2.302 -0.121 ----- 0.854 -0.203 0.493 RESID 18 (K): 2.897 0.264 ----- -1.751 -2.184 0.676 RESID 19 (L): -1.072 -0.050 ----- -0.257 0.746 0.742 RESID 20 (A): -0.501 0.116 ----- 0.949 -1.077 -0.212 RESID 21 (E): 0.421 0.033 ----- 0.241 0.342 -0.272 RESID 22 (I): 0.205 -0.173 ----- 1.944 1.691 0.388 RESID 23 (W): 0.169 -0.191 ----- 1.014 0.967 0.698 RESID 24 (E): -0.344 0.128 ----- 0.870 -0.180 0.779 RESID 25 (R): 0.828 0.041 ----- 0.312 0.223 0.026 RESID 26 (V): -0.337 0.040 ----- 0.182 0.605 0.602 RESID 27 (L): 0.197 -0.018 ----- -0.185 0.424 0.771 RESID 28 (G): 1.582 ----- ----- 1.072 ----- -0.161 RESID 29 (V): -0.762 -0.315 ----- 0.690 1.407 -0.494 RESID 30 (S): 0.376 -0.198 ----- -0.845 1.176 -0.077 RESID 31 (G): -3.898 ----- ----- 1.818 ----- -0.289 RESID 32 (I): -1.234 -0.154 ----- 2.434 1.437 0.676 RESID 33 (G): 1.241 ----- ----- 0.538 ----- 0.491 RESID 34 (I): -10.469 0.143 ----- 0.303 -0.081 -0.038 RESID 35 (L): 3.824 0.077 ----- -0.349 0.573 0.438 RESID 36 (D): -1.443 -0.270 ----- 0.206 -1.693 -0.453 RESID 37 (N): -0.257 -0.466 ----- -0.034 0.065 0.446 RESID 38 (F): -0.504 -0.293 ----- -0.381 2.109 0.644 RESID 39 (F): -2.657 -0.576 ----- -0.819 -0.274 0.017 RESID 40 (Q): -0.199 0.208 ----- -0.894 1.288 0.235 RESID 41 (I): -6.388 0.606 ----- -0.741 -0.218 -0.360 RESID 42 (G): 0.018 ----- ----- 0.105 ----- 0.050 RESID 43 (G): -0.446 ----- ----- 1.295 ----- 0.283 RESID 44 (H): -5.900 -0.048 ----- -0.035 0.992 -1.489 RESID 45 (A): ----- 0.061 ----- 2.008 0.420 ----- RESID 46 (L): -0.878 0.340 ----- 0.224 -0.367 0.427 RESID 47 (K): 0.530 0.360 ----- -0.337 1.650 0.401 RESID 48 (A): 0.146 0.050 ----- 0.072 0.157 0.245 RESID 49 (M): -0.220 0.098 ----- 0.756 0.678 -0.002 RESID 50 (A): 1.644 0.326 ----- 0.133 0.359 -0.623 RESID 51 (V): 0.126 -0.118 ----- 0.712 -0.056 0.418 RESID 52 (A): -0.601 0.096 ----- 0.998 0.024 0.654 RESID 53 (A): 1.918 0.296 ----- 0.397 -0.208 0.132 RESID 54 (Q): 0.299 -0.005 ----- 0.737 -0.392 0.286 RESID 55 (V): 0.100 -0.157 ----- 0.134 -0.293 0.277 RESID 56 (H): 2.031 -0.385 ----- 2.271 0.310 -0.249 RESID 57 (R): 1.131 -0.268 ----- 0.705 0.324 0.202 RESID 58 (E): -2.639 -0.300 ----- -0.017 -0.144 -0.292 RESID 59 (Y): -5.547 0.155 ----- -0.781 2.247 -0.298 RESID 60 (Q): -0.419 -0.826 ----- 0.483 -1.190 0.274 RESID 61 (V): -2.373 0.113 ----- 0.185 -0.152 -1.458 RESID 62 (E): -2.411 0.803 ----- -0.905 0.220 0.391 RESID 63 (L): -0.684 0.111 ----- 0.227 1.276 0.657 RESID 64 (P): ----- -0.055 ----- 0.151 -0.854 ----- RESID 65 (L): 2.270 -0.159 ----- 1.050 -1.308 -0.139 RESID 66 (K): -3.827 -0.336 ----- 0.120 0.506 0.438 RESID 67 (V): 0.082 -0.039 ----- 0.925 -0.342 -0.233 RESID 68 (L): -2.332 0.077 ----- 0.335 0.725 -0.522 RESID 69 (F): -4.401 -0.414 ----- 0.254 0.303 -0.317 RESID 70 (A): -2.942 0.851 ----- 0.685 0.641 0.394 RESID 71 (Q): 1.066 0.102 ----- 0.861 -0.861 -0.511 RESID 72 (P): ----- 0.278 ----- 1.263 0.149 ----- RESID 73 (T): -2.460 -0.106 ----- -0.221 -0.907 0.251 RESID 74 (I): 1.531 -0.154 ----- 1.871 0.838 0.902 RESID 75 (K): -1.579 -0.038 ----- 0.029 1.005 1.309 RESID 76 (A): -1.999 0.157 ----- -0.142 1.261 -0.579 RESID 77 (L): 2.849 0.143 ----- 0.041 0.837 0.838 RESID 78 (A): -1.724 -0.101 ----- -0.253 1.508 0.736 RESID 79 (Q): -0.321 0.042 ----- -0.047 -0.678 -0.911 RESID 80 (Y): -0.008 -0.131 ----- 0.165 -0.301 -0.656 RESID 81 (V): -1.164 -0.179 ----- 0.955 0.625 -0.007 RESID 82 (A): -1.080 -0.117 ----- -0.207 0.302 0.397 RESID 83 (T): -3.981 0.017 ----- -1.405 0.701 -0.574 RESID 84 (R): 1.095 -0.278 ----- -0.849 0.662 -0.003 RESID 85 (S): -0.182 -0.101 ----- 1.909 0.119 0.203 RESID 86 (H): ----- 0.230 ----- -0.487 1.258 ----- RESID 87 (H): 4.530 -0.151 ----- 1.431 0.547 -0.014 DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 78 Average Difference: 0.671 +/- 2.461 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 90 Average Difference: 0.051 +/- 0.350 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: 0.948 ppm Count: 85 Average Difference: -0.361 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 0.905 ppm Count: 80 Average Difference: -0.272 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 78 Average Difference: -0.080 +/- 0.537 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.550 -0.390 RESID 3 (V): CA 63.130 63.130 60.620 2.510 RESID 3 (V): CB 32.605 32.605 33.502 -0.897 RESID 4 (T): N 117.074 117.074 117.807 -0.733 RESID 4 (T): HA 4.454 4.454 4.376 0.078 RESID 4 (T): CA 61.454 61.454 63.311 -1.857 RESID 4 (T): CB 70.203 70.203 67.925 2.277 RESID 4 (T): H 8.269 8.269 8.441 -0.172 RESID 5 (E): N 122.628 122.628 123.831 -1.203 RESID 5 (E): HA 4.305 4.305 4.238 0.067 RESID 5 (E): CA 56.689 56.689 57.491 -0.802 RESID 5 (E): CB 30.297 30.297 30.174 0.123 RESID 5 (E): H 8.465 8.465 8.002 0.463 RESID 6 (A): N 124.915 124.915 121.540 3.375 RESID 6 (A): HA 4.301 4.301 4.400 -0.099 RESID 6 (A): CA 52.392 52.392 51.688 0.704 RESID 6 (A): CB 19.520 19.520 19.718 -0.198 RESID 6 (A): H 8.333 8.333 7.405 0.928 RESID 7 (Q): N 120.476 120.476 118.650 1.826 RESID 7 (Q): HA 4.275 4.275 4.482 -0.207 RESID 7 (Q): CA 55.512 55.512 54.571 0.941 RESID 7 (Q): CB 29.495 29.495 30.782 -1.287 RESID 7 (Q): H 8.340 8.340 8.338 0.002 RESID 8 (Y): N 124.499 124.499 124.886 -0.387 RESID 8 (Y): HA 4.386 4.386 4.650 -0.264 RESID 8 (Y): CA 60.233 60.233 58.876 1.357 RESID 8 (Y): CB 38.173 38.173 38.339 -0.166 RESID 8 (Y): H 8.506 8.506 8.540 -0.034 RESID 9 (V): N 130.011 130.011 129.861 0.150 RESID 9 (V): HA 3.748 3.748 3.956 -0.208 RESID 9 (V): CA 61.317 61.317 60.735 0.582 RESID 9 (V): CB 34.738 34.738 35.303 -0.565 RESID 9 (V): H 6.756 6.756 8.597 -1.841 RESID 10 (A): N 130.264 130.264 131.311 -1.047 RESID 10 (A): HA 4.172 4.172 4.467 -0.295 RESID 10 (A): CA 50.602 50.602 50.971 -0.369 RESID 10 (A): CB 17.676 17.676 17.887 -0.211 RESID 10 (A): H 8.125 8.125 8.087 0.038 RESID 11 (P): HA 4.186 4.186 4.277 -0.091 RESID 11 (P): CA 63.808 63.808 63.164 0.644 RESID 11 (P): CB 32.674 32.674 32.052 0.622 RESID 12 (T): N 113.591 113.591 109.988 3.603 RESID 12 (T): HA 4.469 4.469 4.370 0.099 RESID 12 (T): CA 61.950 61.950 61.136 0.814 RESID 12 (T): CB 71.622 71.622 69.916 1.706 RESID 12 (T): H 9.701 9.701 8.876 0.825 RESID 13 (N): N 116.088 116.088 120.109 -4.021 RESID 13 (N): HA 4.771 4.771 4.880 -0.109 RESID 13 (N): CA 51.947 51.947 51.750 0.197 RESID 13 (N): CB 39.736 39.736 41.032 -1.296 RESID 13 (N): H 7.423 7.423 7.664 -0.241 RESID 14 (A): HA 4.136 4.136 4.064 0.072 RESID 14 (A): CA 55.484 55.484 54.883 0.601 RESID 14 (A): CB 19.020 19.020 18.424 0.596 RESID 15 (V): N 120.332 120.332 118.236 2.096 RESID 15 (V): HA 4.191 4.191 3.672 0.519 RESID 15 (V): CA 65.158 65.158 66.370 -1.212 RESID 15 (V): CB 31.513 31.513 31.555 -0.042 RESID 15 (V): H 7.938 7.938 8.238 -0.300 RESID 16 (E): N 118.751 118.751 120.364 -1.613 RESID 16 (E): HA 3.550 3.550 3.894 -0.344 RESID 16 (E): CA 59.495 59.495 59.412 0.083 RESID 16 (E): CB 30.851 30.851 29.112 1.739 RESID 16 (E): H 8.470 8.470 7.804 0.666 RESID 17 (S): N 112.637 112.637 115.301 -2.664 RESID 17 (S): HA 3.968 3.968 4.093 -0.125 RESID 17 (S): CA 62.523 62.523 62.035 0.488 RESID 17 (S): CB 62.669 62.669 62.983 -0.314 RESID 17 (S): H 8.386 8.386 8.156 0.230 RESID 18 (K): N 124.394 124.394 121.838 2.556 RESID 18 (K): HA 4.287 4.287 4.116 0.171 RESID 18 (K): CA 57.421 57.421 59.181 -1.760 RESID 18 (K): CB 30.018 30.018 32.449 -2.431 RESID 18 (K): H 8.104 8.104 8.084 0.020 RESID 19 (L): N 118.589 118.589 119.206 -0.617 RESID 19 (L): HA 4.027 4.027 4.107 -0.080 RESID 19 (L): CA 58.178 58.178 58.164 0.014 RESID 19 (L): CB 42.135 42.135 41.671 0.464 RESID 19 (L): H 8.742 8.742 8.117 0.625 RESID 20 (A): N 121.037 121.037 121.453 -0.416 RESID 20 (A): HA 3.775 3.775 3.564 0.211 RESID 20 (A): CA 56.194 56.194 55.009 1.185 RESID 20 (A): CB 16.862 16.862 17.936 -1.074 RESID 20 (A): H 8.199 8.199 8.178 0.021 RESID 21 (E): N 118.948 118.948 119.641 -0.693 RESID 21 (E): HA 4.129 4.129 4.060 0.069 RESID 21 (E): CA 59.788 59.788 59.394 0.394 RESID 21 (E): CB 29.887 29.887 29.643 0.244 RESID 21 (E): H 7.716 7.716 7.694 0.022 RESID 22 (I): N 120.355 120.355 119.841 0.514 RESID 22 (I): HA 3.780 3.780 3.831 -0.051 RESID 22 (I): CA 65.850 65.850 65.453 0.397 RESID 22 (I): CB 38.677 38.677 37.861 0.816 RESID 22 (I): H 8.409 8.409 7.444 0.965 RESID 23 (W): N 120.272 120.272 119.731 0.541 RESID 23 (W): HA 4.191 4.191 4.416 -0.225 RESID 23 (W): CA 61.819 61.819 60.224 1.595 RESID 23 (W): CB 29.177 29.177 28.567 0.610 RESID 23 (W): H 9.551 9.551 7.778 1.773 RESID 24 (E): N 119.281 119.281 120.124 -0.843 RESID 24 (E): HA 4.210 4.210 4.084 0.126 RESID 24 (E): CA 60.695 60.695 59.866 0.829 RESID 24 (E): CB 29.397 29.397 29.420 -0.023 RESID 24 (E): H 9.039 9.039 8.432 0.607 RESID 25 (R): N 119.408 119.408 118.559 0.849 RESID 25 (R): HA 4.205 4.205 4.131 0.074 RESID 25 (R): CA 59.015 59.015 58.828 0.187 RESID 25 (R): CB 30.246 30.246 30.366 -0.120 RESID 25 (R): H 8.060 8.060 8.036 0.024 RESID 26 (V): N 119.220 119.220 118.544 0.676 RESID 26 (V): HA 3.782 3.782 3.883 -0.101 RESID 26 (V): CA 65.845 65.845 65.393 0.452 RESID 26 (V): CB 32.717 32.717 31.994 0.723 RESID 26 (V): H 8.475 8.475 7.708 0.767 RESID 27 (L): N 116.095 116.095 115.980 0.115 RESID 27 (L): HA 4.018 4.018 4.047 -0.029 RESID 27 (L): CA 55.757 55.757 55.706 0.051 RESID 27 (L): CB 42.504 42.504 42.420 0.084 RESID 27 (L): H 9.005 9.005 8.159 0.846 RESID 28 (G): N 108.722 108.722 107.214 1.508 RESID 28 (G): CA 46.721 46.721 45.396 1.325 RESID 28 (G): H 8.056 8.056 8.003 0.053 RESID 29 (V): N 115.103 115.103 114.622 0.481 RESID 29 (V): HA 4.457 4.457 4.808 -0.351 RESID 29 (V): CA 59.845 59.845 59.196 0.649 RESID 29 (V): CB 35.477 35.477 35.036 0.441 RESID 29 (V): H 7.044 7.044 7.672 -0.628 RESID 30 (S): N 115.417 115.417 115.036 0.381 RESID 30 (S): HA 4.683 4.683 4.781 -0.098 RESID 30 (S): CA 56.970 56.970 58.296 -1.326 RESID 30 (S): CB 65.294 65.294 63.959 1.335 RESID 30 (S): H 8.151 8.151 8.173 -0.022 RESID 31 (G): N 112.008 112.008 115.036 -3.028 RESID 31 (G): CA 46.545 46.545 44.889 1.656 RESID 31 (G): H 8.573 8.573 9.463 -0.890 RESID 32 (I): N 121.204 121.204 122.310 -1.106 RESID 32 (I): HA 3.898 3.898 4.059 -0.161 RESID 32 (I): CA 63.126 63.126 60.334 2.792 RESID 32 (I): CB 38.993 38.993 37.188 1.805 RESID 32 (I): H 8.241 8.241 7.637 0.604 RESID 33 (G): N 115.038 115.038 113.857 1.181 RESID 33 (G): CA 44.330 44.330 43.915 0.415 RESID 33 (G): H 8.760 8.760 8.496 0.264 RESID 34 (I): N 110.067 110.067 116.921 -6.854 RESID 34 (I): HA 4.017 4.017 3.967 0.050 RESID 34 (I): CA 64.500 64.500 64.222 0.278 RESID 34 (I): CB 37.731 37.731 38.279 -0.548 RESID 34 (I): H 8.566 8.566 8.593 -0.027 RESID 35 (L): N 117.052 117.052 114.728 2.324 RESID 35 (L): HA 4.692 4.692 4.580 0.112 RESID 35 (L): CA 53.247 53.247 53.803 -0.556 RESID 35 (L): CB 42.094 42.094 41.354 0.740 RESID 35 (L): H 8.191 8.191 7.868 0.323 RESID 36 (D): N 121.535 121.535 120.857 0.678 RESID 36 (D): HA 4.387 4.387 4.540 -0.153 RESID 36 (D): CA 55.244 55.244 56.115 -0.871 RESID 36 (D): CB 41.170 41.170 41.028 0.142 RESID 36 (D): H 7.098 7.098 7.901 -0.803 RESID 37 (N): N 123.266 123.266 123.541 -0.275 RESID 37 (N): HA 4.954 4.954 5.306 -0.352 RESID 37 (N): CA 53.319 53.319 53.273 0.046 RESID 37 (N): CB 39.610 39.610 39.661 -0.051 RESID 37 (N): H 9.116 9.116 8.772 0.344 RESID 38 (F): N 126.469 126.469 127.423 -0.954 RESID 38 (F): HA 3.393 3.393 3.777 -0.384 RESID 38 (F): CA 61.965 61.965 62.732 -0.767 RESID 38 (F): CB 40.851 40.851 38.739 2.112 RESID 38 (F): H 9.344 9.344 8.631 0.713 RESID 39 (F): N 112.189 112.189 114.306 -2.117 RESID 39 (F): HA 3.933 3.933 4.559 -0.626 RESID 39 (F): CA 59.682 59.682 60.517 -0.835 RESID 39 (F): CB 38.040 38.040 38.681 -0.641 RESID 39 (F): H 8.052 8.052 8.238 -0.186 RESID 40 (Q): N 119.928 119.928 119.147 0.781 RESID 40 (Q): HA 4.392 4.392 4.203 0.189 RESID 40 (Q): CA 57.191 57.191 57.909 -0.718 RESID 40 (Q): CB 29.466 29.466 28.982 0.484 RESID 40 (Q): H 8.297 8.297 7.868 0.429 RESID 41 (I): N 110.997 110.997 117.466 -6.469 RESID 41 (I): HA 4.493 4.493 3.865 0.628 RESID 41 (I): CA 61.348 61.348 62.931 -1.583 RESID 41 (I): CB 37.882 37.882 38.469 -0.588 RESID 41 (I): H 7.133 7.133 8.056 -0.923 RESID 42 (G): N 106.355 106.355 105.335 1.020 RESID 42 (G): CA 44.679 44.679 44.365 0.314 RESID 42 (G): H 7.433 7.433 7.408 0.025 RESID 43 (G): N 107.808 107.808 109.167 -1.359 RESID 43 (G): CA 45.389 45.389 44.139 1.250 RESID 43 (G): H 7.826 7.826 7.607 0.219 RESID 44 (H): N 112.337 112.337 117.458 -5.121 RESID 44 (H): HA 4.979 4.979 5.014 -0.035 RESID 44 (H): CA 54.773 54.773 54.735 0.038 RESID 44 (H): CB 31.867 31.867 30.985 0.882 RESID 44 (H): H 6.369 6.369 7.748 -1.379 RESID 45 (A): HA 4.264 4.264 4.162 0.102 RESID 45 (A): CA 57.581 57.581 55.584 1.997 RESID 45 (A): CB 18.718 18.718 18.370 0.348 RESID 46 (L): N 117.791 117.791 117.996 -0.205 RESID 46 (L): HA 4.420 4.420 4.100 0.320 RESID 46 (L): CA 58.559 58.559 58.162 0.397 RESID 46 (L): CB 41.652 41.652 42.044 -0.392 RESID 46 (L): H 8.807 8.807 8.334 0.473 RESID 47 (K): N 118.822 118.822 118.407 0.415 RESID 47 (K): HA 4.200 4.200 4.026 0.174 RESID 47 (K): CA 58.352 58.352 57.710 0.642 RESID 47 (K): CB 32.994 32.994 31.301 1.693 RESID 47 (K): H 7.589 7.589 7.409 0.180 RESID 48 (A): N 122.769 122.769 122.371 0.398 RESID 48 (A): HA 3.575 3.575 3.536 0.039 RESID 48 (A): CA 55.102 55.102 54.931 0.171 RESID 48 (A): CB 18.239 18.239 17.965 0.274 RESID 48 (A): H 8.736 8.736 8.322 0.414 RESID 49 (M): N 116.936 116.936 116.313 0.623 RESID 49 (M): HA 4.169 4.169 4.011 0.158 RESID 49 (M): CA 58.869 58.869 58.945 -0.076 RESID 49 (M): CB 32.511 32.511 32.049 0.462 RESID 49 (M): H 8.000 8.000 7.637 0.363 RESID 50 (A): N 123.686 123.686 122.653 1.033 RESID 50 (A): HA 4.401 4.401 4.073 0.328 RESID 50 (A): CA 55.265 55.265 54.996 0.269 RESID 50 (A): CB 18.320 18.320 17.973 0.347 RESID 50 (A): H 7.389 7.389 7.737 -0.348 RESID 51 (V): N 118.885 118.885 119.098 -0.213 RESID 51 (V): HA 3.437 3.437 3.624 -0.187 RESID 51 (V): CA 66.975 66.975 65.775 1.200 RESID 51 (V): CB 31.268 31.268 30.735 0.533 RESID 51 (V): H 7.981 7.981 7.417 0.564 RESID 52 (A): N 121.555 121.555 122.013 -0.458 RESID 52 (A): HA 3.990 3.990 3.859 0.131 RESID 52 (A): CA 56.056 56.056 55.094 0.962 RESID 52 (A): CB 18.099 18.099 18.114 -0.015 RESID 52 (A): H 8.499 8.499 7.520 0.979 RESID 53 (A): N 121.958 121.958 121.576 0.382 RESID 53 (A): HA 4.346 4.346 3.921 0.425 RESID 53 (A): CA 55.454 55.454 55.187 0.267 RESID 53 (A): CB 18.079 18.079 18.410 -0.331 RESID 53 (A): H 8.238 8.238 8.031 0.207 RESID 54 (Q): N 118.520 118.520 117.549 0.971 RESID 54 (Q): HA 4.157 4.157 4.123 0.034 RESID 54 (Q): CA 59.303 59.303 58.575 0.728 RESID 54 (Q): CB 28.684 28.684 28.899 -0.215 RESID 54 (Q): H 7.914 7.914 7.721 0.193 RESID 55 (V): N 121.643 121.643 121.485 0.158 RESID 55 (V): HA 3.673 3.673 3.923 -0.250 RESID 55 (V): CA 67.521 67.521 66.663 0.858 RESID 55 (V): CB 31.569 31.569 31.329 0.240 RESID 55 (V): H 8.915 8.915 8.040 0.875 RESID 56 (H): N 120.993 120.993 119.951 1.042 RESID 56 (H): HA 4.314 4.314 4.620 -0.306 RESID 56 (H): CA 60.994 60.994 59.008 1.986 RESID 56 (H): CB 30.226 30.226 29.910 0.316 RESID 56 (H): H 8.328 8.328 8.694 -0.366 RESID 57 (R): N 119.241 119.241 117.568 1.673 RESID 57 (R): HA 3.963 3.963 4.250 -0.287 RESID 57 (R): CA 59.269 59.269 58.694 0.575 RESID 57 (R): CB 30.220 30.220 29.974 0.246 RESID 57 (R): H 7.849 7.849 7.731 0.118 RESID 58 (E): N 116.079 116.079 118.819 -2.740 RESID 58 (E): HA 3.944 3.944 4.271 -0.327 RESID 58 (E): CA 58.351 58.351 57.973 0.378 RESID 58 (E): CB 30.571 30.571 30.388 0.183 RESID 58 (E): H 7.874 7.874 7.938 -0.064 RESID 59 (Y): N 112.274 112.274 116.926 -4.652 RESID 59 (Y): HA 4.686 4.686 4.684 0.002 RESID 59 (Y): CA 58.616 58.616 57.577 1.039 RESID 59 (Y): CB 40.589 40.589 38.475 2.114 RESID 59 (Y): H 8.303 8.303 8.514 -0.211 RESID 60 (Q): N 115.629 115.629 114.639 0.990 RESID 60 (Q): HA 3.481 3.481 4.292 -0.811 RESID 60 (Q): CA 57.418 57.418 56.816 0.602 RESID 60 (Q): CB 25.628 25.628 26.355 -0.727 RESID 60 (Q): H 8.382 8.382 8.113 0.269 RESID 61 (V): N 114.547 114.547 117.250 -2.703 RESID 61 (V): HA 4.347 4.347 4.237 0.110 RESID 61 (V): CA 60.118 60.118 60.382 -0.264 RESID 61 (V): CB 35.547 35.547 35.204 0.343 RESID 61 (V): H 6.532 6.532 7.503 -0.971 RESID 62 (E): N 125.938 125.938 127.912 -1.974 RESID 62 (E): HA 4.270 4.270 3.759 0.511 RESID 62 (E): CA 55.857 55.857 56.159 -0.302 RESID 62 (E): CB 30.334 30.334 29.929 0.405 RESID 62 (E): H 8.741 8.741 8.417 0.324 RESID 63 (L): N 127.837 127.837 129.751 -1.914 RESID 63 (L): HA 4.845 4.845 4.795 0.050 RESID 63 (L): CA 50.751 50.751 51.181 -0.430 RESID 63 (L): CB 43.313 43.313 43.064 0.249 RESID 63 (L): H 8.939 8.939 8.365 0.574 RESID 64 (P): HA 4.446 4.446 4.503 -0.057 RESID 64 (P): CA 62.060 62.060 62.085 -0.025 RESID 64 (P): CB 32.346 32.346 32.726 -0.380 RESID 65 (L): N 126.325 126.325 123.825 2.500 RESID 65 (L): HA 3.772 3.772 3.884 -0.112 RESID 65 (L): CA 58.426 58.426 58.092 0.334 RESID 65 (L): CB 40.688 40.688 42.063 -1.375 RESID 65 (L): H 8.746 8.746 8.711 0.035 RESID 66 (K): N 114.157 114.157 118.401 -4.244 RESID 66 (K): HA 3.999 3.999 4.307 -0.308 RESID 66 (K): CA 59.383 59.383 59.712 -0.329 RESID 66 (K): CB 32.166 32.166 32.074 0.092 RESID 66 (K): H 8.551 8.551 8.470 0.081 RESID 67 (V): N 119.827 119.827 119.113 0.714 RESID 67 (V): HA 3.611 3.611 3.655 -0.044 RESID 67 (V): CA 65.655 65.655 65.108 0.547 RESID 67 (V): CB 31.425 31.425 31.178 0.247 RESID 67 (V): H 7.190 7.190 7.801 -0.611 RESID 68 (L): N 120.867 120.867 122.817 -1.950 RESID 68 (L): HA 3.922 3.922 3.873 0.049 RESID 68 (L): CA 58.322 58.322 57.795 0.527 RESID 68 (L): CB 41.911 41.911 40.803 1.108 RESID 68 (L): H 6.936 6.936 7.248 -0.312 RESID 69 (F): N 112.682 112.682 117.462 -4.780 RESID 69 (F): HA 4.265 4.265 4.656 -0.391 RESID 69 (F): CA 60.265 60.265 60.034 0.231 RESID 69 (F): CB 38.725 38.725 38.530 0.195 RESID 69 (F): H 8.201 8.201 8.519 -0.318 RESID 70 (A): N 118.803 118.803 121.383 -2.580 RESID 70 (A): HA 4.302 4.302 3.543 0.759 RESID 70 (A): CA 54.025 54.025 53.245 0.780 RESID 70 (A): CB 19.656 19.656 19.019 0.637 RESID 70 (A): H 7.448 7.448 6.882 0.566 RESID 71 (Q): N 116.280 116.280 115.516 0.764 RESID 71 (Q): HA 4.848 4.848 4.748 0.100 RESID 71 (Q): CA 53.120 53.120 52.331 0.789 RESID 71 (Q): CB 29.026 29.026 29.898 -0.873 RESID 71 (Q): H 7.561 7.561 7.829 -0.268 RESID 72 (P): HA 4.989 4.989 4.674 0.315 RESID 72 (P): CA 64.307 64.307 63.066 1.241 RESID 72 (P): CB 30.240 30.240 30.593 -0.353 RESID 73 (T): N 109.972 109.972 112.608 -2.636 RESID 73 (T): HA 5.198 5.198 5.268 -0.070 RESID 73 (T): CA 59.292 59.292 59.739 -0.447 RESID 73 (T): CB 72.314 72.314 73.079 -0.765 RESID 73 (T): H 8.303 8.303 8.227 0.076 RESID 74 (I): N 125.105 125.105 123.916 1.189 RESID 74 (I): HA 3.061 3.061 3.384 -0.323 RESID 74 (I): CA 66.019 66.019 63.712 2.307 RESID 74 (I): CB 37.443 37.443 36.903 0.540 RESID 74 (I): H 9.908 9.908 9.057 0.851 RESID 75 (K): N 119.445 119.445 121.249 -1.804 RESID 75 (K): HA 3.797 3.797 3.882 -0.085 RESID 75 (K): CA 60.205 60.205 60.223 -0.018 RESID 75 (K): CB 33.098 33.098 32.167 0.931 RESID 75 (K): H 9.024 9.024 8.292 0.732 RESID 76 (A): N 119.581 119.581 121.108 -1.527 RESID 76 (A): HA 4.216 4.216 4.154 0.062 RESID 76 (A): CA 54.809 54.809 54.950 -0.142 RESID 76 (A): CB 19.422 19.422 18.051 1.371 RESID 76 (A): H 7.621 7.621 8.225 -0.604 RESID 77 (L): N 121.833 121.833 118.844 2.989 RESID 77 (L): HA 4.097 4.097 4.019 0.078 RESID 77 (L): CA 57.612 57.612 57.451 0.161 RESID 77 (L): CB 42.192 42.192 41.408 0.784 RESID 77 (L): H 8.915 8.915 7.824 1.091 RESID 78 (A): N 120.481 120.481 122.351 -1.870 RESID 78 (A): HA 3.751 3.751 3.920 -0.169 RESID 78 (A): CA 55.117 55.117 55.498 -0.381 RESID 78 (A): CB 19.603 19.603 18.375 1.228 RESID 78 (A): H 9.393 9.393 8.755 0.638 RESID 79 (Q): N 117.799 117.799 117.999 -0.200 RESID 79 (Q): HA 4.069 4.069 4.040 0.029 RESID 79 (Q): CA 58.790 58.790 58.387 0.403 RESID 79 (Q): CB 28.256 28.256 27.981 0.275 RESID 79 (Q): H 7.179 7.179 8.068 -0.889 RESID 80 (Y): N 121.754 121.754 121.823 -0.069 RESID 80 (Y): HA 3.982 3.982 4.096 -0.114 RESID 80 (Y): CA 61.965 61.965 61.574 0.391 RESID 80 (Y): CB 38.227 38.227 38.699 -0.472 RESID 80 (Y): H 7.716 7.716 7.950 -0.234 RESID 81 (V): N 117.864 117.864 118.709 -0.845 RESID 81 (V): HA 3.264 3.264 3.485 -0.221 RESID 81 (V): CA 66.719 66.719 66.154 0.565 RESID 81 (V): CB 32.032 32.032 31.882 0.150 RESID 81 (V): H 8.536 8.536 8.651 -0.115 RESID 82 (A): N 121.044 121.044 122.200 -1.156 RESID 82 (A): HA 3.931 3.931 3.982 -0.051 RESID 82 (A): CA 55.130 55.130 55.375 -0.245 RESID 82 (A): CB 18.588 18.588 18.191 0.397 RESID 82 (A): H 8.420 8.420 8.501 -0.081 RESID 83 (T): N 109.020 109.020 110.706 -1.686 RESID 83 (T): HA 4.081 4.081 4.321 -0.240 RESID 83 (T): CA 64.388 64.388 64.296 0.092 RESID 83 (T): CB 69.529 69.529 68.913 0.616 RESID 83 (T): H 7.558 7.558 7.772 -0.214 RESID 84 (R): N 119.856 119.856 120.157 -0.301 RESID 84 (R): HA 4.199 4.199 4.245 -0.046 RESID 84 (R): CA 56.279 56.279 58.461 -2.182 RESID 84 (R): CB 30.866 30.866 30.706 0.160 RESID 84 (R): H 7.368 7.368 7.412 -0.044 RESID 85 (S): N 114.607 114.607 115.415 -0.808 RESID 85 (S): HA 4.301 4.301 4.517 -0.216 RESID 85 (S): CA 58.927 58.927 58.303 0.624 RESID 85 (S): CB 63.778 63.778 62.117 1.661 RESID 85 (S): H 7.783 7.783 8.178 -0.395 RESID 86 (H): HA 4.608 4.608 4.361 0.247 RESID 86 (H): CA 56.102 56.102 57.519 -1.417 RESID 86 (H): CB 30.233 30.233 30.764 -0.531 RESID 87 (H): N 125.453 125.453 118.707 6.746 RESID 87 (H): HA 4.421 4.421 4.528 -0.107 RESID 87 (H): CA 57.381 57.381 55.863 1.518 RESID 87 (H): CB 30.430 30.430 28.991 1.438 RESID 87 (H): H 8.102 8.102 7.829 0.273 N HA C CA CB H RESID 4 (T): -0.733 0.078 ----- -1.857 2.277 -0.172 RESID 5 (E): -1.203 0.067 ----- -0.802 0.123 0.463 RESID 6 (A): 3.375 -0.099 ----- 0.704 -0.198 0.928 RESID 7 (Q): 1.826 -0.207 ----- 0.941 -1.287 0.002 RESID 8 (Y): -0.387 -0.264 ----- 1.357 -0.166 -0.034 RESID 9 (V): 0.150 -0.208 ----- 0.582 -0.565 -1.841 RESID 10 (A): -1.047 -0.295 ----- -0.369 -0.211 0.038 RESID 11 (P): ----- -0.091 ----- 0.644 0.622 ----- RESID 12 (T): 3.603 0.099 ----- 0.814 1.706 0.825 RESID 13 (N): -4.021 -0.109 ----- 0.197 -1.296 -0.241 RESID 14 (A): ----- 0.072 ----- 0.601 0.596 ----- RESID 15 (V): 2.096 0.519 ----- -1.212 -0.042 -0.300 RESID 16 (E): -1.613 -0.344 ----- 0.083 1.739 0.666 RESID 17 (S): -2.664 -0.125 ----- 0.488 -0.314 0.230 RESID 18 (K): 2.556 0.171 ----- -1.760 -2.431 0.020 RESID 19 (L): -0.617 -0.080 ----- 0.014 0.464 0.625 RESID 20 (A): -0.416 0.211 ----- 1.185 -1.074 0.021 RESID 21 (E): -0.693 0.069 ----- 0.394 0.244 0.022 RESID 22 (I): 0.514 -0.051 ----- 0.397 0.816 0.965 RESID 23 (W): 0.541 -0.225 ----- 1.595 0.610 1.773 RESID 24 (E): -0.843 0.126 ----- 0.829 -0.023 0.607 RESID 25 (R): 0.849 0.074 ----- 0.187 -0.120 0.024 RESID 26 (V): 0.676 -0.101 ----- 0.452 0.723 0.767 RESID 27 (L): 0.115 -0.029 ----- 0.051 0.084 0.846 RESID 28 (G): 1.508 ----- ----- 1.325 ----- 0.053 RESID 29 (V): 0.481 -0.351 ----- 0.649 0.441 -0.628 RESID 30 (S): 0.381 -0.098 ----- -1.326 1.335 -0.022 RESID 31 (G): -3.028 ----- ----- 1.656 ----- -0.890 RESID 32 (I): -1.106 -0.161 ----- 2.792 1.805 0.604 RESID 33 (G): 1.181 ----- ----- 0.415 ----- 0.264 RESID 34 (I): -6.854 0.050 ----- 0.278 -0.548 -0.027 RESID 35 (L): 2.324 0.112 ----- -0.556 0.740 0.323 RESID 36 (D): 0.678 -0.153 ----- -0.871 0.142 -0.803 RESID 37 (N): -0.275 -0.352 ----- 0.046 -0.051 0.344 RESID 38 (F): -0.954 -0.384 ----- -0.767 2.112 0.713 RESID 39 (F): -2.117 -0.626 ----- -0.835 -0.641 -0.186 RESID 40 (Q): 0.781 0.189 ----- -0.718 0.484 0.429 RESID 41 (I): -6.469 0.628 ----- -1.583 -0.588 -0.923 RESID 42 (G): 1.020 ----- ----- 0.314 ----- 0.025 RESID 43 (G): -1.359 ----- ----- 1.250 ----- 0.219 RESID 44 (H): -5.121 -0.035 ----- 0.038 0.882 -1.379 RESID 45 (A): ----- 0.102 ----- 1.997 0.348 ----- RESID 46 (L): -0.205 0.320 ----- 0.397 -0.392 0.473 RESID 47 (K): 0.415 0.174 ----- 0.642 1.693 0.180 RESID 48 (A): 0.398 0.039 ----- 0.171 0.274 0.414 RESID 49 (M): 0.623 0.158 ----- -0.076 0.462 0.363 RESID 50 (A): 1.033 0.328 ----- 0.269 0.347 -0.348 RESID 51 (V): -0.213 -0.187 ----- 1.200 0.533 0.564 RESID 52 (A): -0.458 0.131 ----- 0.962 -0.015 0.979 RESID 53 (A): 0.382 0.425 ----- 0.267 -0.331 0.207 RESID 54 (Q): 0.971 0.034 ----- 0.728 -0.215 0.193 RESID 55 (V): 0.158 -0.250 ----- 0.858 0.240 0.875 RESID 56 (H): 1.042 -0.306 ----- 1.986 0.316 -0.366 RESID 57 (R): 1.673 -0.287 ----- 0.575 0.246 0.118 RESID 58 (E): -2.740 -0.327 ----- 0.378 0.183 -0.064 RESID 59 (Y): -4.652 0.002 ----- 1.039 2.114 -0.211 RESID 60 (Q): 0.990 -0.811 ----- 0.602 -0.727 0.269 RESID 61 (V): -2.703 0.110 ----- -0.264 0.343 -0.971 RESID 62 (E): -1.974 0.511 ----- -0.302 0.405 0.324 RESID 63 (L): -1.914 0.050 ----- -0.430 0.249 0.574 RESID 64 (P): ----- -0.057 ----- -0.025 -0.380 ----- RESID 65 (L): 2.500 -0.112 ----- 0.334 -1.375 0.035 RESID 66 (K): -4.244 -0.308 ----- -0.329 0.092 0.081 RESID 67 (V): 0.714 -0.044 ----- 0.547 0.247 -0.611 RESID 68 (L): -1.950 0.049 ----- 0.527 1.108 -0.312 RESID 69 (F): -4.780 -0.391 ----- 0.231 0.195 -0.318 RESID 70 (A): -2.580 0.759 ----- 0.780 0.637 0.566 RESID 71 (Q): 0.764 0.100 ----- 0.789 -0.873 -0.268 RESID 72 (P): ----- 0.315 ----- 1.241 -0.353 ----- RESID 73 (T): -2.636 -0.070 ----- -0.447 -0.765 0.076 RESID 74 (I): 1.189 -0.323 ----- 2.307 0.540 0.851 RESID 75 (K): -1.804 -0.085 ----- -0.018 0.931 0.732 RESID 76 (A): -1.527 0.062 ----- -0.142 1.371 -0.604 RESID 77 (L): 2.989 0.078 ----- 0.161 0.784 1.091 RESID 78 (A): -1.870 -0.169 ----- -0.381 1.228 0.638 RESID 79 (Q): -0.200 0.029 ----- 0.403 0.275 -0.889 RESID 80 (Y): -0.069 -0.114 ----- 0.391 -0.472 -0.234 RESID 81 (V): -0.845 -0.221 ----- 0.565 0.150 -0.115 RESID 82 (A): -1.156 -0.051 ----- -0.245 0.397 -0.081 RESID 83 (T): -1.686 -0.240 ----- 0.092 0.616 -0.214 RESID 84 (R): -0.301 -0.046 ----- -2.182 0.160 -0.044 RESID 85 (S): -0.808 -0.216 ----- 0.624 1.661 -0.395 RESID 86 (H): ----- 0.247 ----- -1.417 -0.531 ----- RESID 87 (H): 6.746 -0.107 ----- 1.518 1.438 0.273 DATA CS_STAT_INFO N RMS: 2.275 ppm Count: 78 Average Difference: 0.456 +/- 2.244 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 90 Average Difference: 0.066 +/- 0.336 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: 0.979 ppm Count: 85 Average Difference: -0.311 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 80 Average Difference: -0.258 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 78 Average Difference: -0.105 +/- 0.591 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.304 -0.144 RESID 3 (V): CA 63.130 63.130 62.372 0.758 RESID 3 (V): CB 32.605 32.605 32.313 0.292 RESID 4 (T): N 117.074 117.074 115.490 1.584 RESID 4 (T): HA 4.454 4.454 4.388 0.066 RESID 4 (T): CA 61.454 61.454 61.550 -0.096 RESID 4 (T): CB 70.203 70.203 70.245 -0.042 RESID 4 (T): H 8.269 8.269 8.154 0.115 RESID 5 (E): N 122.628 122.628 121.593 1.035 RESID 5 (E): HA 4.305 4.305 4.604 -0.299 RESID 5 (E): CA 56.689 56.689 55.862 0.827 RESID 5 (E): CB 30.297 30.297 29.922 0.375 RESID 5 (E): H 8.465 8.465 8.562 -0.097 RESID 6 (A): N 124.915 124.915 122.291 2.624 RESID 6 (A): HA 4.301 4.301 4.382 -0.081 RESID 6 (A): CA 52.392 52.392 51.955 0.437 RESID 6 (A): CB 19.520 19.520 19.647 -0.127 RESID 6 (A): H 8.333 8.333 7.764 0.569 RESID 7 (Q): N 120.476 120.476 119.923 0.553 RESID 7 (Q): HA 4.275 4.275 4.169 0.106 RESID 7 (Q): CA 55.512 55.512 55.814 -0.302 RESID 7 (Q): CB 29.495 29.495 29.230 0.265 RESID 7 (Q): H 8.340 8.340 8.316 0.024 RESID 8 (Y): N 124.499 124.499 123.243 1.256 RESID 8 (Y): HA 4.386 4.386 4.389 -0.003 RESID 8 (Y): CA 60.233 60.233 59.063 1.170 RESID 8 (Y): CB 38.173 38.173 38.572 -0.399 RESID 8 (Y): H 8.506 8.506 8.403 0.103 RESID 9 (V): N 130.011 130.011 129.986 0.025 RESID 9 (V): HA 3.748 3.748 3.693 0.055 RESID 9 (V): CA 61.317 61.317 61.157 0.160 RESID 9 (V): CB 34.738 34.738 34.715 0.023 RESID 9 (V): H 6.756 6.756 8.071 -1.315 RESID 10 (A): N 130.264 130.264 131.316 -1.052 RESID 10 (A): HA 4.172 4.172 4.632 -0.460 RESID 10 (A): CA 50.602 50.602 50.673 -0.071 RESID 10 (A): CB 17.676 17.676 18.139 -0.463 RESID 10 (A): H 8.125 8.125 7.893 0.232 RESID 11 (P): HA 4.186 4.186 4.138 0.048 RESID 11 (P): CA 63.808 63.808 63.224 0.584 RESID 11 (P): CB 32.674 32.674 32.269 0.405 RESID 12 (T): N 113.591 113.591 110.593 2.998 RESID 12 (T): HA 4.469 4.469 4.379 0.090 RESID 12 (T): CA 61.950 61.950 61.712 0.238 RESID 12 (T): CB 71.622 71.622 70.584 1.038 RESID 12 (T): H 9.701 9.701 9.099 0.602 RESID 13 (N): N 116.088 116.088 120.655 -4.567 RESID 13 (N): HA 4.771 4.771 4.807 -0.036 RESID 13 (N): CA 51.947 51.947 52.705 -0.758 RESID 13 (N): CB 39.736 39.736 41.386 -1.650 RESID 13 (N): H 7.423 7.423 8.525 -1.102 RESID 14 (A): HA 4.136 4.136 4.182 -0.046 RESID 14 (A): CA 55.484 55.484 54.736 0.749 RESID 14 (A): CB 19.020 19.020 18.927 0.093 RESID 15 (V): N 120.332 120.332 118.193 2.139 RESID 15 (V): HA 4.191 4.191 3.665 0.526 RESID 15 (V): CA 65.158 65.158 66.593 -1.435 RESID 15 (V): CB 31.513 31.513 31.700 -0.187 RESID 15 (V): H 7.938 7.938 7.731 0.207 RESID 16 (E): N 118.751 118.751 120.044 -1.293 RESID 16 (E): HA 3.550 3.550 3.848 -0.298 RESID 16 (E): CA 59.495 59.495 59.660 -0.165 RESID 16 (E): CB 30.851 30.851 29.052 1.799 RESID 16 (E): H 8.470 8.470 8.575 -0.105 RESID 17 (S): N 112.637 112.637 114.094 -1.457 RESID 17 (S): HA 3.968 3.968 4.105 -0.137 RESID 17 (S): CA 62.523 62.523 61.407 1.116 RESID 17 (S): CB 62.669 62.669 62.885 -0.216 RESID 17 (S): H 8.386 8.386 8.077 0.309 RESID 18 (K): N 124.394 124.394 121.373 3.021 RESID 18 (K): HA 4.287 4.287 4.230 0.057 RESID 18 (K): CA 57.421 57.421 57.895 -0.474 RESID 18 (K): CB 30.018 30.018 32.367 -2.349 RESID 18 (K): H 8.104 8.104 7.635 0.469 RESID 19 (L): N 118.589 118.589 120.537 -1.948 RESID 19 (L): HA 4.027 4.027 3.973 0.054 RESID 19 (L): CA 58.178 58.178 58.593 -0.414 RESID 19 (L): CB 42.135 42.135 41.320 0.815 RESID 19 (L): H 8.742 8.742 7.812 0.930 RESID 20 (A): N 121.037 121.037 119.848 1.189 RESID 20 (A): HA 3.775 3.775 3.697 0.078 RESID 20 (A): CA 56.194 56.194 54.979 1.215 RESID 20 (A): CB 16.862 16.862 18.205 -1.343 RESID 20 (A): H 8.199 8.199 8.268 -0.069 RESID 21 (E): N 118.948 118.948 118.322 0.626 RESID 21 (E): HA 4.129 4.129 4.128 0.001 RESID 21 (E): CA 59.788 59.788 58.877 0.910 RESID 21 (E): CB 29.887 29.887 29.818 0.069 RESID 21 (E): H 7.716 7.716 7.627 0.089 RESID 22 (I): N 120.355 120.355 120.426 -0.071 RESID 22 (I): HA 3.780 3.780 3.819 -0.039 RESID 22 (I): CA 65.850 65.850 64.875 0.975 RESID 22 (I): CB 38.677 38.677 37.946 0.731 RESID 22 (I): H 8.409 8.409 7.682 0.727 RESID 23 (W): N 120.272 120.272 118.860 1.412 RESID 23 (W): HA 4.191 4.191 4.389 -0.198 RESID 23 (W): CA 61.819 61.819 60.448 1.371 RESID 23 (W): CB 29.177 29.177 28.564 0.613 RESID 23 (W): H 9.551 9.551 8.252 1.299 RESID 24 (E): N 119.281 119.281 119.360 -0.079 RESID 24 (E): HA 4.210 4.210 4.196 0.014 RESID 24 (E): CA 60.695 60.695 59.874 0.821 RESID 24 (E): CB 29.397 29.397 29.300 0.097 RESID 24 (E): H 9.039 9.039 7.719 1.320 RESID 25 (R): N 119.408 119.408 115.620 3.788 RESID 25 (R): HA 4.205 4.205 4.235 -0.030 RESID 25 (R): CA 59.015 59.015 58.262 0.753 RESID 25 (R): CB 30.246 30.246 29.964 0.282 RESID 25 (R): H 8.060 8.060 7.850 0.210 RESID 26 (V): N 119.220 119.220 114.559 4.661 RESID 26 (V): HA 3.782 3.782 4.260 -0.478 RESID 26 (V): CA 65.845 65.845 63.340 2.505 RESID 26 (V): CB 32.717 32.717 32.465 0.252 RESID 26 (V): H 8.475 8.475 7.394 1.081 RESID 27 (L): N 116.095 116.095 118.791 -2.696 RESID 27 (L): HA 4.018 4.018 4.040 -0.022 RESID 27 (L): CA 55.757 55.757 56.066 -0.309 RESID 27 (L): CB 42.504 42.504 42.223 0.281 RESID 27 (L): H 9.005 9.005 7.958 1.047 RESID 28 (G): N 108.722 108.722 108.088 0.634 RESID 28 (G): CA 46.721 46.721 45.597 1.124 RESID 28 (G): H 8.056 8.056 7.976 0.080 RESID 29 (V): N 115.103 115.103 115.257 -0.154 RESID 29 (V): HA 4.457 4.457 4.783 -0.326 RESID 29 (V): CA 59.845 59.845 59.133 0.712 RESID 29 (V): CB 35.477 35.477 34.795 0.682 RESID 29 (V): H 7.044 7.044 7.549 -0.505 RESID 30 (S): N 115.417 115.417 115.544 -0.127 RESID 30 (S): HA 4.683 4.683 5.052 -0.369 RESID 30 (S): CA 56.970 56.970 57.206 -0.236 RESID 30 (S): CB 65.294 65.294 64.153 1.141 RESID 30 (S): H 8.151 8.151 8.278 -0.127 RESID 31 (G): N 112.008 112.008 116.324 -4.316 RESID 31 (G): CA 46.545 46.545 44.896 1.649 RESID 31 (G): H 8.573 8.573 8.809 -0.236 RESID 32 (I): N 121.204 121.204 120.881 0.323 RESID 32 (I): HA 3.898 3.898 4.477 -0.579 RESID 32 (I): CA 63.126 63.126 59.153 3.974 RESID 32 (I): CB 38.993 38.993 38.391 0.602 RESID 32 (I): H 8.241 8.241 7.979 0.262 RESID 33 (G): N 115.038 115.038 112.452 2.586 RESID 33 (G): CA 44.330 44.330 43.538 0.792 RESID 33 (G): H 8.760 8.760 8.608 0.152 RESID 34 (I): N 110.067 110.067 116.273 -6.206 RESID 34 (I): HA 4.017 4.017 4.032 -0.015 RESID 34 (I): CA 64.500 64.500 63.870 0.630 RESID 34 (I): CB 37.731 37.731 38.757 -1.026 RESID 34 (I): H 8.566 8.566 8.398 0.168 RESID 35 (L): N 117.052 117.052 114.796 2.256 RESID 35 (L): HA 4.692 4.692 4.532 0.160 RESID 35 (L): CA 53.247 53.247 54.361 -1.114 RESID 35 (L): CB 42.094 42.094 41.643 0.451 RESID 35 (L): H 8.191 8.191 7.878 0.313 RESID 36 (D): N 121.535 121.535 119.331 2.204 RESID 36 (D): HA 4.387 4.387 4.620 -0.233 RESID 36 (D): CA 55.244 55.244 53.023 2.221 RESID 36 (D): CB 41.170 41.170 41.425 -0.255 RESID 36 (D): H 7.098 7.098 7.931 -0.833 RESID 37 (N): N 123.266 123.266 122.198 1.068 RESID 37 (N): HA 4.954 4.954 5.081 -0.127 RESID 37 (N): CA 53.319 53.319 52.612 0.707 RESID 37 (N): CB 39.610 39.610 38.782 0.828 RESID 37 (N): H 9.116 9.116 8.766 0.350 RESID 38 (F): N 126.469 126.469 127.681 -1.212 RESID 38 (F): HA 3.393 3.393 3.822 -0.429 RESID 38 (F): CA 61.965 61.965 62.382 -0.417 RESID 38 (F): CB 40.851 40.851 38.825 2.026 RESID 38 (F): H 9.344 9.344 8.802 0.542 RESID 39 (F): N 112.189 112.189 114.709 -2.520 RESID 39 (F): HA 3.933 3.933 4.393 -0.460 RESID 39 (F): CA 59.682 59.682 60.067 -0.385 RESID 39 (F): CB 38.040 38.040 38.227 -0.187 RESID 39 (F): H 8.052 8.052 8.008 0.044 RESID 40 (Q): N 119.928 119.928 120.556 -0.628 RESID 40 (Q): HA 4.392 4.392 4.167 0.225 RESID 40 (Q): CA 57.191 57.191 58.340 -1.149 RESID 40 (Q): CB 29.466 29.466 28.488 0.978 RESID 40 (Q): H 8.297 8.297 7.866 0.431 RESID 41 (I): N 110.997 110.997 116.651 -5.654 RESID 41 (I): HA 4.493 4.493 3.922 0.571 RESID 41 (I): CA 61.348 61.348 62.201 -0.853 RESID 41 (I): CB 37.882 37.882 38.302 -0.420 RESID 41 (I): H 7.133 7.133 7.709 -0.576 RESID 42 (G): N 106.355 106.355 106.364 -0.009 RESID 42 (G): CA 44.679 44.679 44.353 0.326 RESID 42 (G): H 7.433 7.433 7.496 -0.063 RESID 43 (G): N 107.808 107.808 109.013 -1.205 RESID 43 (G): CA 45.389 45.389 44.339 1.050 RESID 43 (G): H 7.826 7.826 7.600 0.226 RESID 44 (H): N 112.337 112.337 118.047 -5.710 RESID 44 (H): HA 4.979 4.979 4.928 0.051 RESID 44 (H): CA 54.773 54.773 54.536 0.237 RESID 44 (H): CB 31.867 31.867 31.098 0.769 RESID 44 (H): H 6.369 6.369 7.787 -1.418 RESID 45 (A): HA 4.264 4.264 4.202 0.062 RESID 45 (A): CA 57.581 57.581 55.511 2.070 RESID 45 (A): CB 18.718 18.718 18.283 0.435 RESID 46 (L): N 117.791 117.791 118.572 -0.781 RESID 46 (L): HA 4.420 4.420 4.099 0.321 RESID 46 (L): CA 58.559 58.559 58.211 0.348 RESID 46 (L): CB 41.652 41.652 41.338 0.314 RESID 46 (L): H 8.807 8.807 8.354 0.453 RESID 47 (K): N 118.822 118.822 118.163 0.659 RESID 47 (K): HA 4.200 4.200 3.898 0.302 RESID 47 (K): CA 58.352 58.352 58.792 -0.440 RESID 47 (K): CB 32.994 32.994 31.542 1.452 RESID 47 (K): H 7.589 7.589 7.191 0.398 RESID 48 (A): N 122.769 122.769 122.663 0.106 RESID 48 (A): HA 3.575 3.575 3.543 0.032 RESID 48 (A): CA 55.102 55.102 55.071 0.032 RESID 48 (A): CB 18.239 18.239 18.176 0.063 RESID 48 (A): H 8.736 8.736 8.559 0.177 RESID 49 (M): N 116.936 116.936 117.152 -0.216 RESID 49 (M): HA 4.169 4.169 4.114 0.055 RESID 49 (M): CA 58.869 58.869 58.091 0.778 RESID 49 (M): CB 32.511 32.511 31.970 0.542 RESID 49 (M): H 8.000 8.000 8.444 -0.444 RESID 50 (A): N 123.686 123.686 122.348 1.338 RESID 50 (A): HA 4.401 4.401 4.097 0.304 RESID 50 (A): CA 55.265 55.265 55.340 -0.075 RESID 50 (A): CB 18.320 18.320 18.082 0.238 RESID 50 (A): H 7.389 7.389 8.339 -0.950 RESID 51 (V): N 118.885 118.885 118.734 0.151 RESID 51 (V): HA 3.437 3.437 3.636 -0.199 RESID 51 (V): CA 66.975 66.975 65.257 1.718 RESID 51 (V): CB 31.268 31.268 30.407 0.861 RESID 51 (V): H 7.981 7.981 7.734 0.247 RESID 52 (A): N 121.555 121.555 122.581 -1.026 RESID 52 (A): HA 3.990 3.990 3.900 0.090 RESID 52 (A): CA 56.056 56.056 55.124 0.932 RESID 52 (A): CB 18.099 18.099 18.056 0.043 RESID 52 (A): H 8.499 8.499 7.927 0.572 RESID 53 (A): N 121.958 121.958 121.416 0.542 RESID 53 (A): HA 4.346 4.346 3.964 0.382 RESID 53 (A): CA 55.454 55.454 54.942 0.512 RESID 53 (A): CB 18.079 18.079 18.488 -0.409 RESID 53 (A): H 8.238 8.238 7.909 0.329 RESID 54 (Q): N 118.520 118.520 118.464 0.056 RESID 54 (Q): HA 4.157 4.157 4.064 0.093 RESID 54 (Q): CA 59.303 59.303 58.929 0.374 RESID 54 (Q): CB 28.684 28.684 28.960 -0.276 RESID 54 (Q): H 7.914 7.914 7.658 0.256 RESID 55 (V): N 121.643 121.643 121.095 0.548 RESID 55 (V): HA 3.673 3.673 3.884 -0.211 RESID 55 (V): CA 67.521 67.521 67.324 0.197 RESID 55 (V): CB 31.569 31.569 31.901 -0.332 RESID 55 (V): H 8.915 8.915 8.863 0.052 RESID 56 (H): N 120.993 120.993 119.372 1.621 RESID 56 (H): HA 4.314 4.314 4.656 -0.342 RESID 56 (H): CA 60.994 60.994 58.804 2.190 RESID 56 (H): CB 30.226 30.226 29.890 0.336 RESID 56 (H): H 8.328 8.328 8.307 0.021 RESID 57 (R): N 119.241 119.241 117.837 1.404 RESID 57 (R): HA 3.963 3.963 4.200 -0.237 RESID 57 (R): CA 59.269 59.269 58.552 0.717 RESID 57 (R): CB 30.220 30.220 29.898 0.322 RESID 57 (R): H 7.849 7.849 7.819 0.030 RESID 58 (E): N 116.079 116.079 118.917 -2.838 RESID 58 (E): HA 3.944 3.944 4.177 -0.233 RESID 58 (E): CA 58.351 58.351 58.514 -0.163 RESID 58 (E): CB 30.571 30.571 30.537 0.034 RESID 58 (E): H 7.874 7.874 8.242 -0.368 RESID 59 (Y): N 112.274 112.274 116.303 -4.029 RESID 59 (Y): HA 4.686 4.686 4.536 0.150 RESID 59 (Y): CA 58.616 58.616 58.439 0.177 RESID 59 (Y): CB 40.589 40.589 38.508 2.081 RESID 59 (Y): H 8.303 8.303 8.316 -0.013 RESID 60 (Q): N 115.629 115.629 114.930 0.699 RESID 60 (Q): HA 3.481 3.481 4.208 -0.727 RESID 60 (Q): CA 57.418 57.418 56.720 0.698 RESID 60 (Q): CB 25.628 25.628 26.655 -1.027 RESID 60 (Q): H 8.382 8.382 7.722 0.660 RESID 61 (V): N 114.547 114.547 116.237 -1.690 RESID 61 (V): HA 4.347 4.347 4.204 0.143 RESID 61 (V): CA 60.118 60.118 60.336 -0.218 RESID 61 (V): CB 35.547 35.547 35.877 -0.330 RESID 61 (V): H 6.532 6.532 7.823 -1.291 RESID 62 (E): N 125.938 125.938 128.603 -2.665 RESID 62 (E): HA 4.270 4.270 3.606 0.664 RESID 62 (E): CA 55.857 55.857 56.965 -1.108 RESID 62 (E): CB 30.334 30.334 30.257 0.077 RESID 62 (E): H 8.741 8.741 8.231 0.510 RESID 63 (L): N 127.837 127.837 127.254 0.583 RESID 63 (L): HA 4.845 4.845 4.838 0.007 RESID 63 (L): CA 50.751 50.751 51.415 -0.664 RESID 63 (L): CB 43.313 43.313 43.263 0.050 RESID 63 (L): H 8.939 8.939 8.644 0.295 RESID 64 (P): HA 4.446 4.446 4.514 -0.068 RESID 64 (P): CA 62.060 62.060 61.944 0.116 RESID 64 (P): CB 32.346 32.346 32.973 -0.627 RESID 65 (L): N 126.325 126.325 123.552 2.773 RESID 65 (L): HA 3.772 3.772 3.920 -0.148 RESID 65 (L): CA 58.426 58.426 57.845 0.581 RESID 65 (L): CB 40.688 40.688 41.974 -1.286 RESID 65 (L): H 8.746 8.746 8.978 -0.232 RESID 66 (K): N 114.157 114.157 117.397 -3.240 RESID 66 (K): HA 3.999 3.999 4.318 -0.319 RESID 66 (K): CA 59.383 59.383 59.314 0.069 RESID 66 (K): CB 32.166 32.166 31.459 0.708 RESID 66 (K): H 8.551 8.551 8.068 0.483 RESID 67 (V): N 119.827 119.827 118.572 1.255 RESID 67 (V): HA 3.611 3.611 3.861 -0.250 RESID 67 (V): CA 65.655 65.655 64.201 1.454 RESID 67 (V): CB 31.425 31.425 31.829 -0.404 RESID 67 (V): H 7.190 7.190 7.731 -0.541 RESID 68 (L): N 120.867 120.867 122.604 -1.737 RESID 68 (L): HA 3.922 3.922 3.860 0.062 RESID 68 (L): CA 58.322 58.322 58.128 0.194 RESID 68 (L): CB 41.911 41.911 41.038 0.873 RESID 68 (L): H 6.936 6.936 7.462 -0.526 RESID 69 (F): N 112.682 112.682 117.394 -4.712 RESID 69 (F): HA 4.265 4.265 4.822 -0.557 RESID 69 (F): CA 60.265 60.265 60.278 -0.013 RESID 69 (F): CB 38.725 38.725 38.743 -0.018 RESID 69 (F): H 8.201 8.201 8.583 -0.382 RESID 70 (A): N 118.803 118.803 122.480 -3.677 RESID 70 (A): HA 4.302 4.302 3.461 0.841 RESID 70 (A): CA 54.025 54.025 53.410 0.615 RESID 70 (A): CB 19.656 19.656 19.020 0.635 RESID 70 (A): H 7.448 7.448 7.175 0.273 RESID 71 (Q): N 116.280 116.280 115.381 0.899 RESID 71 (Q): HA 4.848 4.848 4.739 0.109 RESID 71 (Q): CA 53.120 53.120 52.326 0.794 RESID 71 (Q): CB 29.026 29.026 29.985 -0.959 RESID 71 (Q): H 7.561 7.561 8.107 -0.546 RESID 72 (P): HA 4.989 4.989 4.621 0.368 RESID 72 (P): CA 64.307 64.307 63.112 1.195 RESID 72 (P): CB 30.240 30.240 29.954 0.286 RESID 73 (T): N 109.972 109.972 110.838 -0.866 RESID 73 (T): HA 5.198 5.198 5.211 -0.013 RESID 73 (T): CA 59.292 59.292 59.325 -0.033 RESID 73 (T): CB 72.314 72.314 73.114 -0.800 RESID 73 (T): H 8.303 8.303 7.912 0.391 RESID 74 (I): N 125.105 125.105 123.555 1.550 RESID 74 (I): HA 3.061 3.061 3.280 -0.219 RESID 74 (I): CA 66.019 66.019 64.112 1.907 RESID 74 (I): CB 37.443 37.443 36.622 0.821 RESID 74 (I): H 9.908 9.908 8.960 0.948 RESID 75 (K): N 119.445 119.445 120.206 -0.761 RESID 75 (K): HA 3.797 3.797 3.883 -0.086 RESID 75 (K): CA 60.205 60.205 59.941 0.264 RESID 75 (K): CB 33.098 33.098 32.126 0.972 RESID 75 (K): H 9.024 9.024 8.058 0.966 RESID 76 (A): N 119.581 119.581 122.253 -2.672 RESID 76 (A): HA 4.216 4.216 4.096 0.120 RESID 76 (A): CA 54.809 54.809 54.846 -0.037 RESID 76 (A): CB 19.422 19.422 18.439 0.983 RESID 76 (A): H 7.621 7.621 7.425 0.196 RESID 77 (L): N 121.833 121.833 119.234 2.599 RESID 77 (L): HA 4.097 4.097 3.916 0.181 RESID 77 (L): CA 57.612 57.612 57.573 0.039 RESID 77 (L): CB 42.192 42.192 41.265 0.927 RESID 77 (L): H 8.915 8.915 7.923 0.992 RESID 78 (A): N 120.481 120.481 121.797 -1.316 RESID 78 (A): HA 3.751 3.751 3.788 -0.037 RESID 78 (A): CA 55.117 55.117 55.410 -0.293 RESID 78 (A): CB 19.603 19.603 17.997 1.606 RESID 78 (A): H 9.393 9.393 8.691 0.702 RESID 79 (Q): N 117.799 117.799 117.794 0.005 RESID 79 (Q): HA 4.069 4.069 4.039 0.030 RESID 79 (Q): CA 58.790 58.790 58.597 0.193 RESID 79 (Q): CB 28.256 28.256 28.993 -0.737 RESID 79 (Q): H 7.179 7.179 7.656 -0.477 RESID 80 (Y): N 121.754 121.754 122.072 -0.318 RESID 80 (Y): HA 3.982 3.982 4.092 -0.110 RESID 80 (Y): CA 61.965 61.965 61.654 0.312 RESID 80 (Y): CB 38.227 38.227 38.516 -0.289 RESID 80 (Y): H 7.716 7.716 8.236 -0.520 RESID 81 (V): N 117.864 117.864 119.434 -1.570 RESID 81 (V): HA 3.264 3.264 3.377 -0.113 RESID 81 (V): CA 66.719 66.719 66.339 0.380 RESID 81 (V): CB 32.032 32.032 31.433 0.600 RESID 81 (V): H 8.536 8.536 8.478 0.058 RESID 82 (A): N 121.044 121.044 122.326 -1.282 RESID 82 (A): HA 3.931 3.931 3.917 0.014 RESID 82 (A): CA 55.130 55.130 54.948 0.182 RESID 82 (A): CB 18.588 18.588 18.166 0.422 RESID 82 (A): H 8.420 8.420 8.114 0.306 RESID 83 (T): N 109.020 109.020 111.828 -2.808 RESID 83 (T): HA 4.081 4.081 4.167 -0.086 RESID 83 (T): CA 64.388 64.388 64.263 0.125 RESID 83 (T): CB 69.529 69.529 68.839 0.690 RESID 83 (T): H 7.558 7.558 8.001 -0.443 RESID 84 (R): N 119.856 119.856 117.612 2.244 RESID 84 (R): HA 4.199 4.199 4.303 -0.104 RESID 84 (R): CA 56.279 56.279 57.331 -1.052 RESID 84 (R): CB 30.866 30.866 31.131 -0.265 RESID 84 (R): H 7.368 7.368 7.347 0.021 RESID 85 (S): N 114.607 114.607 113.664 0.943 RESID 85 (S): HA 4.301 4.301 4.174 0.127 RESID 85 (S): CA 58.927 58.927 60.282 -1.355 RESID 85 (S): CB 63.778 63.778 63.432 0.346 RESID 85 (S): H 7.783 7.783 7.575 0.208 RESID 86 (H): HA 4.608 4.608 4.344 0.264 RESID 86 (H): CA 56.102 56.102 56.803 -0.701 RESID 86 (H): CB 30.233 30.233 29.768 0.465 RESID 87 (H): N 125.453 125.453 123.573 1.880 RESID 87 (H): HA 4.421 4.421 4.282 0.139 RESID 87 (H): CA 57.381 57.381 56.696 0.685 RESID 87 (H): CB 30.430 30.430 30.040 0.390 RESID 87 (H): H 8.102 8.102 8.215 -0.113 N HA C CA CB H RESID 4 (T): 1.584 0.066 ----- -0.096 -0.042 0.115 RESID 5 (E): 1.035 -0.299 ----- 0.827 0.375 -0.097 RESID 6 (A): 2.624 -0.081 ----- 0.437 -0.127 0.569 RESID 7 (Q): 0.553 0.106 ----- -0.302 0.265 0.024 RESID 8 (Y): 1.256 -0.003 ----- 1.170 -0.399 0.103 RESID 9 (V): 0.025 0.055 ----- 0.160 0.023 -1.315 RESID 10 (A): -1.052 -0.460 ----- -0.071 -0.463 0.232 RESID 11 (P): ----- 0.048 ----- 0.584 0.405 ----- RESID 12 (T): 2.998 0.090 ----- 0.238 1.038 0.602 RESID 13 (N): -4.567 -0.036 ----- -0.758 -1.650 -1.102 RESID 14 (A): ----- -0.046 ----- 0.749 0.093 ----- RESID 15 (V): 2.139 0.526 ----- -1.435 -0.187 0.207 RESID 16 (E): -1.293 -0.298 ----- -0.165 1.799 -0.105 RESID 17 (S): -1.457 -0.137 ----- 1.116 -0.216 0.309 RESID 18 (K): 3.021 0.057 ----- -0.474 -2.349 0.469 RESID 19 (L): -1.948 0.054 ----- -0.414 0.815 0.930 RESID 20 (A): 1.189 0.078 ----- 1.215 -1.343 -0.069 RESID 21 (E): 0.626 0.001 ----- 0.910 0.069 0.089 RESID 22 (I): -0.071 -0.039 ----- 0.975 0.731 0.727 RESID 23 (W): 1.412 -0.198 ----- 1.371 0.613 1.299 RESID 24 (E): -0.079 0.014 ----- 0.821 0.097 1.320 RESID 25 (R): 3.788 -0.030 ----- 0.753 0.282 0.210 RESID 26 (V): 4.661 -0.478 ----- 2.505 0.252 1.081 RESID 27 (L): -2.696 -0.022 ----- -0.309 0.281 1.047 RESID 28 (G): 0.634 ----- ----- 1.124 ----- 0.080 RESID 29 (V): -0.154 -0.326 ----- 0.712 0.682 -0.505 RESID 30 (S): -0.127 -0.369 ----- -0.236 1.141 -0.127 RESID 31 (G): -4.316 ----- ----- 1.649 ----- -0.236 RESID 32 (I): 0.323 -0.579 ----- 3.974 0.602 0.262 RESID 33 (G): 2.586 ----- ----- 0.792 ----- 0.152 RESID 34 (I): -6.206 -0.015 ----- 0.630 -1.026 0.168 RESID 35 (L): 2.256 0.160 ----- -1.114 0.451 0.313 RESID 36 (D): 2.204 -0.233 ----- 2.221 -0.255 -0.833 RESID 37 (N): 1.068 -0.127 ----- 0.707 0.828 0.350 RESID 38 (F): -1.212 -0.429 ----- -0.417 2.026 0.542 RESID 39 (F): -2.520 -0.460 ----- -0.385 -0.187 0.044 RESID 40 (Q): -0.628 0.225 ----- -1.149 0.978 0.431 RESID 41 (I): -5.654 0.571 ----- -0.853 -0.420 -0.576 RESID 42 (G): -0.009 ----- ----- 0.326 ----- -0.063 RESID 43 (G): -1.205 ----- ----- 1.050 ----- 0.226 RESID 44 (H): -5.710 0.051 ----- 0.237 0.769 -1.418 RESID 45 (A): ----- 0.062 ----- 2.070 0.435 ----- RESID 46 (L): -0.781 0.321 ----- 0.348 0.314 0.453 RESID 47 (K): 0.659 0.302 ----- -0.440 1.452 0.398 RESID 48 (A): 0.106 0.032 ----- 0.032 0.063 0.177 RESID 49 (M): -0.216 0.055 ----- 0.778 0.542 -0.444 RESID 50 (A): 1.338 0.304 ----- -0.075 0.238 -0.950 RESID 51 (V): 0.151 -0.199 ----- 1.718 0.861 0.247 RESID 52 (A): -1.026 0.090 ----- 0.932 0.043 0.572 RESID 53 (A): 0.542 0.382 ----- 0.512 -0.409 0.329 RESID 54 (Q): 0.056 0.093 ----- 0.374 -0.276 0.256 RESID 55 (V): 0.548 -0.211 ----- 0.197 -0.332 0.052 RESID 56 (H): 1.621 -0.342 ----- 2.190 0.336 0.021 RESID 57 (R): 1.404 -0.237 ----- 0.717 0.322 0.030 RESID 58 (E): -2.838 -0.233 ----- -0.163 0.034 -0.368 RESID 59 (Y): -4.029 0.150 ----- 0.177 2.081 -0.013 RESID 60 (Q): 0.699 -0.727 ----- 0.698 -1.027 0.660 RESID 61 (V): -1.690 0.143 ----- -0.218 -0.330 -1.291 RESID 62 (E): -2.665 0.664 ----- -1.108 0.077 0.510 RESID 63 (L): 0.583 0.007 ----- -0.664 0.050 0.295 RESID 64 (P): ----- -0.068 ----- 0.116 -0.627 ----- RESID 65 (L): 2.773 -0.148 ----- 0.581 -1.286 -0.232 RESID 66 (K): -3.240 -0.319 ----- 0.069 0.708 0.483 RESID 67 (V): 1.255 -0.250 ----- 1.454 -0.404 -0.541 RESID 68 (L): -1.737 0.062 ----- 0.194 0.873 -0.526 RESID 69 (F): -4.712 -0.557 ----- -0.013 -0.018 -0.382 RESID 70 (A): -3.677 0.841 ----- 0.615 0.635 0.273 RESID 71 (Q): 0.899 0.109 ----- 0.794 -0.959 -0.546 RESID 72 (P): ----- 0.368 ----- 1.195 0.286 ----- RESID 73 (T): -0.866 -0.013 ----- -0.033 -0.800 0.391 RESID 74 (I): 1.550 -0.219 ----- 1.907 0.821 0.948 RESID 75 (K): -0.761 -0.086 ----- 0.264 0.972 0.966 RESID 76 (A): -2.672 0.120 ----- -0.037 0.983 0.196 RESID 77 (L): 2.599 0.181 ----- 0.039 0.927 0.992 RESID 78 (A): -1.316 -0.037 ----- -0.293 1.606 0.702 RESID 79 (Q): 0.005 0.030 ----- 0.193 -0.737 -0.477 RESID 80 (Y): -0.318 -0.110 ----- 0.312 -0.289 -0.520 RESID 81 (V): -1.570 -0.113 ----- 0.380 0.600 0.058 RESID 82 (A): -1.282 0.014 ----- 0.182 0.422 0.306 RESID 83 (T): -2.808 -0.086 ----- 0.125 0.690 -0.443 RESID 84 (R): 2.244 -0.104 ----- -1.052 -0.265 0.021 RESID 85 (S): 0.943 0.127 ----- -1.355 0.346 0.208 RESID 86 (H): ----- 0.264 ----- -0.701 0.465 ----- RESID 87 (H): 1.880 0.139 ----- 0.685 0.390 -0.113 DATA CS_STAT_INFO N RMS: 2.281 ppm Count: 78 Average Difference: 0.273 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 90 Average Difference: 0.049 +/- 0.338 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: 0.986 ppm Count: 85 Average Difference: -0.394 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 0.794 ppm Count: 80 Average Difference: -0.201 +/- 0.773 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 78 Average Difference: -0.104 +/- 0.570 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.118 0.042 RESID 3 (V): CA 63.130 63.130 63.685 -0.555 RESID 3 (V): CB 32.605 32.605 32.093 0.512 RESID 4 (T): N 117.074 117.074 116.255 0.819 RESID 4 (T): HA 4.454 4.454 4.658 -0.204 RESID 4 (T): CA 61.454 61.454 61.368 0.086 RESID 4 (T): CB 70.203 70.203 70.862 -0.659 RESID 4 (T): H 8.269 8.269 7.928 0.341 RESID 5 (E): N 122.628 122.628 119.841 2.787 RESID 5 (E): HA 4.305 4.305 4.772 -0.467 RESID 5 (E): CA 56.689 56.689 55.424 1.265 RESID 5 (E): CB 30.297 30.297 30.654 -0.357 RESID 5 (E): H 8.465 8.465 8.684 -0.219 RESID 6 (A): N 124.915 124.915 123.331 1.584 RESID 6 (A): HA 4.301 4.301 4.492 -0.191 RESID 6 (A): CA 52.392 52.392 51.575 0.817 RESID 6 (A): CB 19.520 19.520 20.117 -0.597 RESID 6 (A): H 8.333 8.333 7.744 0.589 RESID 7 (Q): N 120.476 120.476 118.562 1.914 RESID 7 (Q): HA 4.275 4.275 4.439 -0.164 RESID 7 (Q): CA 55.512 55.512 54.944 0.568 RESID 7 (Q): CB 29.495 29.495 29.642 -0.146 RESID 7 (Q): H 8.340 8.340 8.408 -0.068 RESID 8 (Y): N 124.499 124.499 121.162 3.337 RESID 8 (Y): HA 4.386 4.386 4.337 0.049 RESID 8 (Y): CA 60.233 60.233 58.439 1.794 RESID 8 (Y): CB 38.173 38.173 38.502 -0.329 RESID 8 (Y): H 8.506 8.506 8.441 0.065 RESID 9 (V): N 130.011 130.011 129.441 0.570 RESID 9 (V): HA 3.748 3.748 3.943 -0.195 RESID 9 (V): CA 61.317 61.317 61.233 0.084 RESID 9 (V): CB 34.738 34.738 34.871 -0.133 RESID 9 (V): H 6.756 6.756 8.512 -1.756 RESID 10 (A): N 130.264 130.264 131.874 -1.610 RESID 10 (A): HA 4.172 4.172 4.507 -0.335 RESID 10 (A): CA 50.602 50.602 50.634 -0.032 RESID 10 (A): CB 17.676 17.676 18.090 -0.413 RESID 10 (A): H 8.125 8.125 8.113 0.012 RESID 11 (P): HA 4.186 4.186 4.219 -0.033 RESID 11 (P): CA 63.808 63.808 63.229 0.579 RESID 11 (P): CB 32.674 32.674 31.846 0.828 RESID 12 (T): N 113.591 113.591 114.249 -0.658 RESID 12 (T): HA 4.469 4.469 4.317 0.152 RESID 12 (T): CA 61.950 61.950 62.108 -0.158 RESID 12 (T): CB 71.622 71.622 69.896 1.726 RESID 12 (T): H 9.701 9.701 8.447 1.254 RESID 13 (N): N 116.088 116.088 120.739 -4.651 RESID 13 (N): HA 4.771 4.771 4.910 -0.139 RESID 13 (N): CA 51.947 51.947 52.190 -0.243 RESID 13 (N): CB 39.736 39.736 40.788 -1.052 RESID 13 (N): H 7.423 7.423 7.614 -0.191 RESID 14 (A): HA 4.136 4.136 4.040 0.096 RESID 14 (A): CA 55.484 55.484 54.824 0.660 RESID 14 (A): CB 19.020 19.020 18.378 0.642 RESID 15 (V): N 120.332 120.332 118.254 2.078 RESID 15 (V): HA 4.191 4.191 3.789 0.402 RESID 15 (V): CA 65.158 65.158 65.879 -0.721 RESID 15 (V): CB 31.513 31.513 30.990 0.523 RESID 15 (V): H 7.938 7.938 8.191 -0.253 RESID 16 (E): N 118.751 118.751 119.942 -1.191 RESID 16 (E): HA 3.550 3.550 3.903 -0.353 RESID 16 (E): CA 59.495 59.495 59.522 -0.027 RESID 16 (E): CB 30.851 30.851 28.975 1.876 RESID 16 (E): H 8.470 8.470 7.781 0.689 RESID 17 (S): N 112.637 112.637 115.734 -3.097 RESID 17 (S): HA 3.968 3.968 4.075 -0.107 RESID 17 (S): CA 62.523 62.523 61.571 0.952 RESID 17 (S): CB 62.669 62.669 62.792 -0.123 RESID 17 (S): H 8.386 8.386 8.025 0.361 RESID 18 (K): N 124.394 124.394 120.820 3.574 RESID 18 (K): HA 4.287 4.287 4.070 0.217 RESID 18 (K): CA 57.421 57.421 58.787 -1.366 RESID 18 (K): CB 30.018 30.018 32.107 -2.089 RESID 18 (K): H 8.104 8.104 7.523 0.581 RESID 19 (L): N 118.589 118.589 119.906 -1.317 RESID 19 (L): HA 4.027 4.027 4.001 0.026 RESID 19 (L): CA 58.178 58.178 58.514 -0.336 RESID 19 (L): CB 42.135 42.135 41.589 0.546 RESID 19 (L): H 8.742 8.742 7.725 1.017 RESID 20 (A): N 121.037 121.037 120.425 0.612 RESID 20 (A): HA 3.775 3.775 3.592 0.183 RESID 20 (A): CA 56.194 56.194 54.977 1.217 RESID 20 (A): CB 16.862 16.862 18.003 -1.141 RESID 20 (A): H 8.199 8.199 8.358 -0.159 RESID 21 (E): N 118.948 118.948 117.726 1.222 RESID 21 (E): HA 4.129 4.129 4.152 -0.023 RESID 21 (E): CA 59.788 59.788 59.178 0.610 RESID 21 (E): CB 29.887 29.887 29.607 0.280 RESID 21 (E): H 7.716 7.716 7.598 0.117 RESID 22 (I): N 120.355 120.355 119.907 0.448 RESID 22 (I): HA 3.780 3.780 3.928 -0.148 RESID 22 (I): CA 65.850 65.850 62.900 2.950 RESID 22 (I): CB 38.677 38.677 36.716 1.961 RESID 22 (I): H 8.409 8.409 7.392 1.017 RESID 23 (W): N 120.272 120.272 120.378 -0.106 RESID 23 (W): HA 4.191 4.191 4.361 -0.170 RESID 23 (W): CA 61.819 61.819 60.848 0.971 RESID 23 (W): CB 29.177 29.177 28.329 0.848 RESID 23 (W): H 9.551 9.551 7.939 1.613 RESID 24 (E): N 119.281 119.281 119.121 0.160 RESID 24 (E): HA 4.210 4.210 4.161 0.049 RESID 24 (E): CA 60.695 60.695 59.417 1.278 RESID 24 (E): CB 29.397 29.397 29.325 0.072 RESID 24 (E): H 9.039 9.039 7.796 1.243 RESID 25 (R): N 119.408 119.408 117.980 1.428 RESID 25 (R): HA 4.205 4.205 4.154 0.051 RESID 25 (R): CA 59.015 59.015 58.637 0.378 RESID 25 (R): CB 30.246 30.246 30.367 -0.121 RESID 25 (R): H 8.060 8.060 7.473 0.587 RESID 26 (V): N 119.220 119.220 118.763 0.457 RESID 26 (V): HA 3.782 3.782 3.901 -0.119 RESID 26 (V): CA 65.845 65.845 65.456 0.389 RESID 26 (V): CB 32.717 32.717 32.152 0.565 RESID 26 (V): H 8.475 8.475 7.609 0.866 RESID 27 (L): N 116.095 116.095 116.780 -0.685 RESID 27 (L): HA 4.018 4.018 3.919 0.099 RESID 27 (L): CA 55.757 55.757 56.639 -0.882 RESID 27 (L): CB 42.504 42.504 42.093 0.411 RESID 27 (L): H 9.005 9.005 8.475 0.530 RESID 28 (G): N 108.722 108.722 106.026 2.696 RESID 28 (G): CA 46.721 46.721 45.371 1.350 RESID 28 (G): H 8.056 8.056 7.732 0.324 RESID 29 (V): N 115.103 115.103 117.727 -2.624 RESID 29 (V): HA 4.457 4.457 4.487 -0.030 RESID 29 (V): CA 59.845 59.845 59.729 0.116 RESID 29 (V): CB 35.477 35.477 34.667 0.810 RESID 29 (V): H 7.044 7.044 7.495 -0.451 RESID 30 (S): N 115.417 115.417 115.554 -0.137 RESID 30 (S): HA 4.683 4.683 4.677 0.006 RESID 30 (S): CA 56.970 56.970 57.400 -0.430 RESID 30 (S): CB 65.294 65.294 64.462 0.832 RESID 30 (S): H 8.151 8.151 8.235 -0.084 RESID 31 (G): N 112.008 112.008 113.563 -1.555 RESID 31 (G): CA 46.545 46.545 44.748 1.797 RESID 31 (G): H 8.573 8.573 9.038 -0.465 RESID 32 (I): N 121.204 121.204 121.922 -0.718 RESID 32 (I): HA 3.898 3.898 4.073 -0.175 RESID 32 (I): CA 63.126 63.126 60.169 2.957 RESID 32 (I): CB 38.993 38.993 37.122 1.871 RESID 32 (I): H 8.241 8.241 8.396 -0.155 RESID 33 (G): N 115.038 115.038 114.330 0.708 RESID 33 (G): CA 44.330 44.330 43.731 0.599 RESID 33 (G): H 8.760 8.760 8.109 0.651 RESID 34 (I): N 110.067 110.067 118.789 -8.722 RESID 34 (I): HA 4.017 4.017 3.905 0.112 RESID 34 (I): CA 64.500 64.500 64.297 0.203 RESID 34 (I): CB 37.731 37.731 38.002 -0.271 RESID 34 (I): H 8.566 8.566 8.719 -0.152 RESID 35 (L): N 117.052 117.052 112.691 4.361 RESID 35 (L): HA 4.692 4.692 4.728 -0.036 RESID 35 (L): CA 53.247 53.247 53.146 0.101 RESID 35 (L): CB 42.094 42.094 41.319 0.775 RESID 35 (L): H 8.191 8.191 7.792 0.399 RESID 36 (D): N 121.535 121.535 122.250 -0.715 RESID 36 (D): HA 4.387 4.387 4.584 -0.197 RESID 36 (D): CA 55.244 55.244 54.470 0.774 RESID 36 (D): CB 41.170 41.170 41.919 -0.749 RESID 36 (D): H 7.098 7.098 7.499 -0.401 RESID 37 (N): N 123.266 123.266 125.103 -1.837 RESID 37 (N): HA 4.954 4.954 5.028 -0.074 RESID 37 (N): CA 53.319 53.319 53.371 -0.052 RESID 37 (N): CB 39.610 39.610 39.348 0.262 RESID 37 (N): H 9.116 9.116 8.567 0.549 RESID 38 (F): N 126.469 126.469 127.990 -1.521 RESID 38 (F): HA 3.393 3.393 3.723 -0.330 RESID 38 (F): CA 61.965 61.965 62.023 -0.058 RESID 38 (F): CB 40.851 40.851 38.589 2.262 RESID 38 (F): H 9.344 9.344 9.029 0.315 RESID 39 (F): N 112.189 112.189 114.406 -2.217 RESID 39 (F): HA 3.933 3.933 4.547 -0.614 RESID 39 (F): CA 59.682 59.682 60.031 -0.349 RESID 39 (F): CB 38.040 38.040 38.470 -0.430 RESID 39 (F): H 8.052 8.052 7.739 0.313 RESID 40 (Q): N 119.928 119.928 119.248 0.680 RESID 40 (Q): HA 4.392 4.392 4.161 0.231 RESID 40 (Q): CA 57.191 57.191 57.778 -0.587 RESID 40 (Q): CB 29.466 29.466 28.065 1.401 RESID 40 (Q): H 8.297 8.297 7.667 0.630 RESID 41 (I): N 110.997 110.997 117.286 -6.289 RESID 41 (I): HA 4.493 4.493 3.868 0.625 RESID 41 (I): CA 61.348 61.348 62.827 -1.479 RESID 41 (I): CB 37.882 37.882 38.450 -0.568 RESID 41 (I): H 7.133 7.133 7.985 -0.852 RESID 42 (G): N 106.355 106.355 105.368 0.987 RESID 42 (G): CA 44.679 44.679 44.511 0.168 RESID 42 (G): H 7.433 7.433 7.172 0.261 RESID 43 (G): N 107.808 107.808 108.427 -0.619 RESID 43 (G): CA 45.389 45.389 44.098 1.291 RESID 43 (G): H 7.826 7.826 7.442 0.384 RESID 44 (H): N 112.337 112.337 116.348 -4.011 RESID 44 (H): HA 4.979 4.979 5.042 -0.063 RESID 44 (H): CA 54.773 54.773 54.954 -0.181 RESID 44 (H): CB 31.867 31.867 30.897 0.970 RESID 44 (H): H 6.369 6.369 7.811 -1.442 RESID 45 (A): HA 4.264 4.264 4.213 0.051 RESID 45 (A): CA 57.581 57.581 55.603 1.978 RESID 45 (A): CB 18.718 18.718 18.340 0.378 RESID 46 (L): N 117.791 117.791 118.248 -0.457 RESID 46 (L): HA 4.420 4.420 4.089 0.331 RESID 46 (L): CA 58.559 58.559 58.276 0.283 RESID 46 (L): CB 41.652 41.652 42.067 -0.415 RESID 46 (L): H 8.807 8.807 8.480 0.327 RESID 47 (K): N 118.822 118.822 117.904 0.918 RESID 47 (K): HA 4.200 4.200 3.928 0.272 RESID 47 (K): CA 58.352 58.352 58.160 0.192 RESID 47 (K): CB 32.994 32.994 31.422 1.573 RESID 47 (K): H 7.589 7.589 7.220 0.369 RESID 48 (A): N 122.769 122.769 123.023 -0.254 RESID 48 (A): HA 3.575 3.575 3.634 -0.059 RESID 48 (A): CA 55.102 55.102 55.003 0.099 RESID 48 (A): CB 18.239 18.239 18.016 0.223 RESID 48 (A): H 8.736 8.736 8.377 0.359 RESID 49 (M): N 116.936 116.936 116.665 0.271 RESID 49 (M): HA 4.169 4.169 4.014 0.155 RESID 49 (M): CA 58.869 58.869 58.808 0.061 RESID 49 (M): CB 32.511 32.511 31.864 0.647 RESID 49 (M): H 8.000 8.000 7.984 0.016 RESID 50 (A): N 123.686 123.686 120.298 3.388 RESID 50 (A): HA 4.401 4.401 4.147 0.254 RESID 50 (A): CA 55.265 55.265 54.920 0.345 RESID 50 (A): CB 18.320 18.320 17.905 0.415 RESID 50 (A): H 7.389 7.389 7.670 -0.281 RESID 51 (V): N 118.885 118.885 119.980 -1.095 RESID 51 (V): HA 3.437 3.437 3.626 -0.189 RESID 51 (V): CA 66.975 66.975 66.173 0.802 RESID 51 (V): CB 31.268 31.268 31.376 -0.108 RESID 51 (V): H 7.981 7.981 7.185 0.796 RESID 52 (A): N 121.555 121.555 122.199 -0.644 RESID 52 (A): HA 3.990 3.990 3.883 0.107 RESID 52 (A): CA 56.056 56.056 55.225 0.831 RESID 52 (A): CB 18.099 18.099 18.037 0.062 RESID 52 (A): H 8.499 8.499 8.023 0.476 RESID 53 (A): N 121.958 121.958 119.706 2.252 RESID 53 (A): HA 4.346 4.346 4.093 0.253 RESID 53 (A): CA 55.454 55.454 55.028 0.426 RESID 53 (A): CB 18.079 18.079 18.307 -0.228 RESID 53 (A): H 8.238 8.238 7.940 0.298 RESID 54 (Q): N 118.520 118.520 117.881 0.639 RESID 54 (Q): HA 4.157 4.157 4.210 -0.053 RESID 54 (Q): CA 59.303 59.303 58.621 0.682 RESID 54 (Q): CB 28.684 28.684 28.876 -0.192 RESID 54 (Q): H 7.914 7.914 7.633 0.281 RESID 55 (V): N 121.643 121.643 121.468 0.175 RESID 55 (V): HA 3.673 3.673 3.943 -0.270 RESID 55 (V): CA 67.521 67.521 66.864 0.657 RESID 55 (V): CB 31.569 31.569 31.174 0.395 RESID 55 (V): H 8.915 8.915 8.440 0.475 RESID 56 (H): N 120.993 120.993 118.825 2.168 RESID 56 (H): HA 4.314 4.314 4.725 -0.411 RESID 56 (H): CA 60.994 60.994 58.929 2.065 RESID 56 (H): CB 30.226 30.226 29.929 0.297 RESID 56 (H): H 8.328 8.328 8.591 -0.263 RESID 57 (R): N 119.241 119.241 118.032 1.209 RESID 57 (R): HA 3.963 3.963 4.217 -0.254 RESID 57 (R): CA 59.269 59.269 58.593 0.676 RESID 57 (R): CB 30.220 30.220 29.970 0.251 RESID 57 (R): H 7.849 7.849 7.612 0.237 RESID 58 (E): N 116.079 116.079 118.931 -2.852 RESID 58 (E): HA 3.944 3.944 4.238 -0.294 RESID 58 (E): CA 58.351 58.351 58.059 0.291 RESID 58 (E): CB 30.571 30.571 30.328 0.243 RESID 58 (E): H 7.874 7.874 8.152 -0.278 RESID 59 (Y): N 112.274 112.274 117.032 -4.758 RESID 59 (Y): HA 4.686 4.686 4.513 0.173 RESID 59 (Y): CA 58.616 58.616 58.356 0.260 RESID 59 (Y): CB 40.589 40.589 38.582 2.007 RESID 59 (Y): H 8.303 8.303 8.254 0.049 RESID 60 (Q): N 115.629 115.629 114.148 1.481 RESID 60 (Q): HA 3.481 3.481 4.278 -0.797 RESID 60 (Q): CA 57.418 57.418 56.628 0.790 RESID 60 (Q): CB 25.628 25.628 26.331 -0.703 RESID 60 (Q): H 8.382 8.382 8.333 0.049 RESID 61 (V): N 114.547 114.547 117.289 -2.742 RESID 61 (V): HA 4.347 4.347 4.270 0.077 RESID 61 (V): CA 60.118 60.118 60.374 -0.256 RESID 61 (V): CB 35.547 35.547 35.802 -0.255 RESID 61 (V): H 6.532 6.532 7.505 -0.973 RESID 62 (E): N 125.938 125.938 128.082 -2.144 RESID 62 (E): HA 4.270 4.270 3.594 0.676 RESID 62 (E): CA 55.857 55.857 56.750 -0.893 RESID 62 (E): CB 30.334 30.334 30.509 -0.176 RESID 62 (E): H 8.741 8.741 8.357 0.384 RESID 63 (L): N 127.837 127.837 127.423 0.414 RESID 63 (L): HA 4.845 4.845 4.950 -0.105 RESID 63 (L): CA 50.751 50.751 50.993 -0.242 RESID 63 (L): CB 43.313 43.313 43.561 -0.248 RESID 63 (L): H 8.939 8.939 8.400 0.539 RESID 64 (P): HA 4.446 4.446 4.596 -0.150 RESID 64 (P): CA 62.060 62.060 61.726 0.334 RESID 64 (P): CB 32.346 32.346 33.191 -0.845 RESID 65 (L): N 126.325 126.325 124.144 2.181 RESID 65 (L): HA 3.772 3.772 3.991 -0.219 RESID 65 (L): CA 58.426 58.426 57.669 0.757 RESID 65 (L): CB 40.688 40.688 41.808 -1.120 RESID 65 (L): H 8.746 8.746 8.784 -0.038 RESID 66 (K): N 114.157 114.157 118.924 -4.767 RESID 66 (K): HA 3.999 3.999 4.354 -0.355 RESID 66 (K): CA 59.383 59.383 59.580 -0.197 RESID 66 (K): CB 32.166 32.166 32.175 -0.009 RESID 66 (K): H 8.551 8.551 8.548 0.003 RESID 67 (V): N 119.827 119.827 119.402 0.425 RESID 67 (V): HA 3.611 3.611 3.604 0.007 RESID 67 (V): CA 65.655 65.655 65.090 0.565 RESID 67 (V): CB 31.425 31.425 31.118 0.307 RESID 67 (V): H 7.190 7.190 7.790 -0.600 RESID 68 (L): N 120.867 120.867 122.680 -1.813 RESID 68 (L): HA 3.922 3.922 3.888 0.034 RESID 68 (L): CA 58.322 58.322 57.917 0.405 RESID 68 (L): CB 41.911 41.911 40.937 0.974 RESID 68 (L): H 6.936 6.936 7.306 -0.370 RESID 69 (F): N 112.682 112.682 116.339 -3.657 RESID 69 (F): HA 4.265 4.265 4.671 -0.406 RESID 69 (F): CA 60.265 60.265 59.788 0.477 RESID 69 (F): CB 38.725 38.725 38.484 0.241 RESID 69 (F): H 8.201 8.201 8.616 -0.415 RESID 70 (A): N 118.803 118.803 121.411 -2.608 RESID 70 (A): HA 4.302 4.302 3.567 0.735 RESID 70 (A): CA 54.025 54.025 53.235 0.790 RESID 70 (A): CB 19.656 19.656 19.045 0.611 RESID 70 (A): H 7.448 7.448 6.895 0.553 RESID 71 (Q): N 116.280 116.280 115.260 1.020 RESID 71 (Q): HA 4.848 4.848 4.767 0.081 RESID 71 (Q): CA 53.120 53.120 52.429 0.691 RESID 71 (Q): CB 29.026 29.026 29.674 -0.648 RESID 71 (Q): H 7.561 7.561 7.925 -0.364 RESID 72 (P): HA 4.989 4.989 4.605 0.384 RESID 72 (P): CA 64.307 64.307 63.431 0.876 RESID 72 (P): CB 30.240 30.240 30.079 0.161 RESID 73 (T): N 109.972 109.972 111.469 -1.497 RESID 73 (T): HA 5.198 5.198 5.063 0.135 RESID 73 (T): CA 59.292 59.292 59.490 -0.198 RESID 73 (T): CB 72.314 72.314 73.137 -0.823 RESID 73 (T): H 8.303 8.303 8.004 0.299 RESID 74 (I): N 125.105 125.105 123.735 1.370 RESID 74 (I): HA 3.061 3.061 3.330 -0.269 RESID 74 (I): CA 66.019 66.019 64.089 1.930 RESID 74 (I): CB 37.443 37.443 36.737 0.706 RESID 74 (I): H 9.908 9.908 9.057 0.851 RESID 75 (K): N 119.445 119.445 120.591 -1.146 RESID 75 (K): HA 3.797 3.797 4.190 -0.393 RESID 75 (K): CA 60.205 60.205 60.128 0.077 RESID 75 (K): CB 33.098 33.098 32.118 0.980 RESID 75 (K): H 9.024 9.024 7.701 1.323 RESID 76 (A): N 119.581 119.581 121.474 -1.893 RESID 76 (A): HA 4.216 4.216 4.156 0.060 RESID 76 (A): CA 54.809 54.809 54.864 -0.055 RESID 76 (A): CB 19.422 19.422 18.129 1.293 RESID 76 (A): H 7.621 7.621 7.390 0.231 RESID 77 (L): N 121.833 121.833 119.011 2.822 RESID 77 (L): HA 4.097 4.097 4.033 0.064 RESID 77 (L): CA 57.612 57.612 57.569 0.043 RESID 77 (L): CB 42.192 42.192 41.401 0.791 RESID 77 (L): H 8.915 8.915 8.071 0.844 RESID 78 (A): N 120.481 120.481 122.453 -1.972 RESID 78 (A): HA 3.751 3.751 3.886 -0.135 RESID 78 (A): CA 55.117 55.117 55.555 -0.438 RESID 78 (A): CB 19.603 19.603 18.359 1.244 RESID 78 (A): H 9.393 9.393 8.706 0.687 RESID 79 (Q): N 117.799 117.799 117.915 -0.116 RESID 79 (Q): HA 4.069 4.069 3.981 0.088 RESID 79 (Q): CA 58.790 58.790 58.514 0.276 RESID 79 (Q): CB 28.256 28.256 28.496 -0.240 RESID 79 (Q): H 7.179 7.179 8.021 -0.842 RESID 80 (Y): N 121.754 121.754 122.700 -0.946 RESID 80 (Y): HA 3.982 3.982 4.070 -0.088 RESID 80 (Y): CA 61.965 61.965 61.611 0.354 RESID 80 (Y): CB 38.227 38.227 38.596 -0.369 RESID 80 (Y): H 7.716 7.716 8.204 -0.488 RESID 81 (V): N 117.864 117.864 118.841 -0.977 RESID 81 (V): HA 3.264 3.264 3.247 0.017 RESID 81 (V): CA 66.719 66.719 66.100 0.619 RESID 81 (V): CB 32.032 32.032 30.880 1.152 RESID 81 (V): H 8.536 8.536 8.487 0.049 RESID 82 (A): N 121.044 121.044 121.999 -0.955 RESID 82 (A): HA 3.931 3.931 4.117 -0.186 RESID 82 (A): CA 55.130 55.130 54.845 0.285 RESID 82 (A): CB 18.588 18.588 18.512 0.076 RESID 82 (A): H 8.420 8.420 8.122 0.298 RESID 83 (T): N 109.020 109.020 111.896 -2.876 RESID 83 (T): HA 4.081 4.081 4.043 0.038 RESID 83 (T): CA 64.388 64.388 64.633 -0.245 RESID 83 (T): CB 69.529 69.529 68.697 0.832 RESID 83 (T): H 7.558 7.558 7.907 -0.349 RESID 84 (R): N 119.856 119.856 119.455 0.401 RESID 84 (R): HA 4.199 4.199 4.251 -0.052 RESID 84 (R): CA 56.279 56.279 57.386 -1.107 RESID 84 (R): CB 30.866 30.866 30.250 0.616 RESID 84 (R): H 7.368 7.368 7.498 -0.130 RESID 85 (S): N 114.607 114.607 114.360 0.247 RESID 85 (S): HA 4.301 4.301 4.477 -0.176 RESID 85 (S): CA 58.927 58.927 58.610 0.317 RESID 85 (S): CB 63.778 63.778 63.536 0.242 RESID 85 (S): H 7.783 7.783 7.700 0.083 RESID 86 (H): HA 4.608 4.608 4.429 0.179 RESID 86 (H): CA 56.102 56.102 55.838 0.264 RESID 86 (H): CB 30.233 30.233 30.265 -0.032 RESID 87 (H): N 125.453 125.453 122.905 2.548 RESID 87 (H): HA 4.421 4.421 4.406 0.015 RESID 87 (H): CA 57.381 57.381 55.592 1.789 RESID 87 (H): CB 30.430 30.430 31.640 -1.210 RESID 87 (H): H 8.102 8.102 8.857 -0.755 N HA C CA CB H RESID 4 (T): 0.819 -0.204 ----- 0.086 -0.659 0.341 RESID 5 (E): 2.787 -0.467 ----- 1.265 -0.357 -0.219 RESID 6 (A): 1.584 -0.191 ----- 0.817 -0.597 0.589 RESID 7 (Q): 1.914 -0.164 ----- 0.568 -0.146 -0.068 RESID 8 (Y): 3.337 0.049 ----- 1.794 -0.329 0.065 RESID 9 (V): 0.570 -0.195 ----- 0.084 -0.133 -1.756 RESID 10 (A): -1.610 -0.335 ----- -0.032 -0.413 0.012 RESID 11 (P): ----- -0.033 ----- 0.579 0.828 ----- RESID 12 (T): -0.658 0.152 ----- -0.158 1.726 1.254 RESID 13 (N): -4.651 -0.139 ----- -0.243 -1.052 -0.191 RESID 14 (A): ----- 0.096 ----- 0.660 0.642 ----- RESID 15 (V): 2.078 0.402 ----- -0.721 0.523 -0.253 RESID 16 (E): -1.191 -0.353 ----- -0.027 1.876 0.689 RESID 17 (S): -3.097 -0.107 ----- 0.952 -0.123 0.361 RESID 18 (K): 3.574 0.217 ----- -1.366 -2.089 0.581 RESID 19 (L): -1.317 0.026 ----- -0.336 0.546 1.017 RESID 20 (A): 0.612 0.183 ----- 1.217 -1.141 -0.159 RESID 21 (E): 1.222 -0.023 ----- 0.610 0.280 0.117 RESID 22 (I): 0.448 -0.148 ----- 2.950 1.961 1.017 RESID 23 (W): -0.106 -0.170 ----- 0.971 0.848 1.613 RESID 24 (E): 0.160 0.049 ----- 1.278 0.072 1.243 RESID 25 (R): 1.428 0.051 ----- 0.378 -0.121 0.587 RESID 26 (V): 0.457 -0.119 ----- 0.389 0.565 0.866 RESID 27 (L): -0.685 0.099 ----- -0.882 0.411 0.530 RESID 28 (G): 2.696 ----- ----- 1.350 ----- 0.324 RESID 29 (V): -2.624 -0.030 ----- 0.116 0.810 -0.451 RESID 30 (S): -0.137 0.006 ----- -0.430 0.832 -0.084 RESID 31 (G): -1.555 ----- ----- 1.797 ----- -0.465 RESID 32 (I): -0.718 -0.175 ----- 2.957 1.871 -0.155 RESID 33 (G): 0.708 ----- ----- 0.599 ----- 0.651 RESID 34 (I): -8.722 0.112 ----- 0.203 -0.271 -0.152 RESID 35 (L): 4.361 -0.036 ----- 0.101 0.775 0.399 RESID 36 (D): -0.715 -0.197 ----- 0.774 -0.749 -0.401 RESID 37 (N): -1.837 -0.074 ----- -0.052 0.262 0.549 RESID 38 (F): -1.521 -0.330 ----- -0.058 2.262 0.315 RESID 39 (F): -2.217 -0.614 ----- -0.349 -0.430 0.313 RESID 40 (Q): 0.680 0.231 ----- -0.587 1.401 0.630 RESID 41 (I): -6.289 0.625 ----- -1.479 -0.568 -0.852 RESID 42 (G): 0.987 ----- ----- 0.168 ----- 0.261 RESID 43 (G): -0.619 ----- ----- 1.291 ----- 0.384 RESID 44 (H): -4.011 -0.063 ----- -0.181 0.970 -1.442 RESID 45 (A): ----- 0.051 ----- 1.978 0.378 ----- RESID 46 (L): -0.457 0.331 ----- 0.283 -0.415 0.327 RESID 47 (K): 0.918 0.272 ----- 0.192 1.573 0.369 RESID 48 (A): -0.254 -0.059 ----- 0.099 0.223 0.359 RESID 49 (M): 0.271 0.155 ----- 0.061 0.647 0.016 RESID 50 (A): 3.388 0.254 ----- 0.345 0.415 -0.281 RESID 51 (V): -1.095 -0.189 ----- 0.802 -0.108 0.796 RESID 52 (A): -0.644 0.107 ----- 0.831 0.062 0.476 RESID 53 (A): 2.252 0.253 ----- 0.426 -0.228 0.298 RESID 54 (Q): 0.639 -0.053 ----- 0.682 -0.192 0.281 RESID 55 (V): 0.175 -0.270 ----- 0.657 0.395 0.475 RESID 56 (H): 2.168 -0.411 ----- 2.065 0.297 -0.263 RESID 57 (R): 1.209 -0.254 ----- 0.676 0.251 0.237 RESID 58 (E): -2.852 -0.294 ----- 0.291 0.243 -0.278 RESID 59 (Y): -4.758 0.173 ----- 0.260 2.007 0.049 RESID 60 (Q): 1.481 -0.797 ----- 0.790 -0.703 0.049 RESID 61 (V): -2.742 0.077 ----- -0.256 -0.255 -0.973 RESID 62 (E): -2.144 0.676 ----- -0.893 -0.176 0.384 RESID 63 (L): 0.414 -0.105 ----- -0.242 -0.248 0.539 RESID 64 (P): ----- -0.150 ----- 0.334 -0.845 ----- RESID 65 (L): 2.181 -0.219 ----- 0.757 -1.120 -0.038 RESID 66 (K): -4.767 -0.355 ----- -0.197 -0.009 0.003 RESID 67 (V): 0.425 0.007 ----- 0.565 0.307 -0.600 RESID 68 (L): -1.813 0.034 ----- 0.405 0.974 -0.370 RESID 69 (F): -3.657 -0.406 ----- 0.477 0.241 -0.415 RESID 70 (A): -2.608 0.735 ----- 0.790 0.611 0.553 RESID 71 (Q): 1.020 0.081 ----- 0.691 -0.648 -0.364 RESID 72 (P): ----- 0.384 ----- 0.876 0.161 ----- RESID 73 (T): -1.497 0.135 ----- -0.198 -0.823 0.299 RESID 74 (I): 1.370 -0.269 ----- 1.930 0.706 0.851 RESID 75 (K): -1.146 -0.393 ----- 0.077 0.980 1.323 RESID 76 (A): -1.893 0.060 ----- -0.055 1.293 0.231 RESID 77 (L): 2.822 0.064 ----- 0.043 0.791 0.844 RESID 78 (A): -1.972 -0.135 ----- -0.438 1.244 0.687 RESID 79 (Q): -0.116 0.088 ----- 0.276 -0.240 -0.842 RESID 80 (Y): -0.946 -0.088 ----- 0.354 -0.369 -0.488 RESID 81 (V): -0.977 0.017 ----- 0.619 1.152 0.049 RESID 82 (A): -0.955 -0.186 ----- 0.285 0.076 0.298 RESID 83 (T): -2.876 0.038 ----- -0.245 0.832 -0.349 RESID 84 (R): 0.401 -0.052 ----- -1.107 0.616 -0.130 RESID 85 (S): 0.247 -0.176 ----- 0.317 0.242 0.083 RESID 86 (H): ----- 0.179 ----- 0.264 -0.032 ----- RESID 87 (H): 2.548 0.015 ----- 1.789 -1.210 -0.755 DATA CS_STAT_INFO N RMS: 2.344 ppm Count: 78 Average Difference: 0.386 +/- 2.327 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 90 Average Difference: 0.061 +/- 0.346 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: 0.905 ppm Count: 85 Average Difference: -0.402 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 80 Average Difference: -0.249 +/- 0.826 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 78 Average Difference: -0.151 +/- 0.595 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.180 -0.020 RESID 3 (V): CA 63.130 63.130 63.034 0.096 RESID 3 (V): CB 32.605 32.605 33.028 -0.423 RESID 4 (T): N 117.074 117.074 116.878 0.196 RESID 4 (T): HA 4.454 4.454 4.524 -0.070 RESID 4 (T): CA 61.454 61.454 60.758 0.695 RESID 4 (T): CB 70.203 70.203 71.645 -1.442 RESID 4 (T): H 8.269 8.269 7.876 0.393 RESID 5 (E): N 122.628 122.628 124.080 -1.452 RESID 5 (E): HA 4.305 4.305 4.216 0.089 RESID 5 (E): CA 56.689 56.689 57.743 -1.054 RESID 5 (E): CB 30.297 30.297 29.125 1.172 RESID 5 (E): H 8.465 8.465 9.039 -0.574 RESID 6 (A): N 124.915 124.915 119.027 5.888 RESID 6 (A): HA 4.301 4.301 4.412 -0.111 RESID 6 (A): CA 52.392 52.392 51.978 0.414 RESID 6 (A): CB 19.520 19.520 19.369 0.151 RESID 6 (A): H 8.333 8.333 7.645 0.688 RESID 7 (Q): N 120.476 120.476 118.803 1.673 RESID 7 (Q): HA 4.275 4.275 4.171 0.104 RESID 7 (Q): CA 55.512 55.512 55.748 -0.236 RESID 7 (Q): CB 29.495 29.495 28.991 0.504 RESID 7 (Q): H 8.340 8.340 7.470 0.870 RESID 8 (Y): N 124.499 124.499 124.255 0.244 RESID 8 (Y): HA 4.386 4.386 4.385 0.001 RESID 8 (Y): CA 60.233 60.233 58.942 1.291 RESID 8 (Y): CB 38.173 38.173 38.486 -0.313 RESID 8 (Y): H 8.506 8.506 8.451 0.055 RESID 9 (V): N 130.011 130.011 129.762 0.249 RESID 9 (V): HA 3.748 3.748 3.851 -0.103 RESID 9 (V): CA 61.317 61.317 60.991 0.326 RESID 9 (V): CB 34.738 34.738 34.975 -0.237 RESID 9 (V): H 6.756 6.756 8.112 -1.356 RESID 10 (A): N 130.264 130.264 131.026 -0.762 RESID 10 (A): HA 4.172 4.172 4.680 -0.508 RESID 10 (A): CA 50.602 50.602 49.797 0.805 RESID 10 (A): CB 17.676 17.676 18.402 -0.726 RESID 10 (A): H 8.125 8.125 7.983 0.142 RESID 11 (P): HA 4.186 4.186 4.163 0.023 RESID 11 (P): CA 63.808 63.808 63.097 0.710 RESID 11 (P): CB 32.674 32.674 32.164 0.510 RESID 12 (T): N 113.591 113.591 118.094 -4.503 RESID 12 (T): HA 4.469 4.469 4.330 0.139 RESID 12 (T): CA 61.950 61.950 61.907 0.043 RESID 12 (T): CB 71.622 71.622 70.203 1.419 RESID 12 (T): H 9.701 9.701 8.845 0.856 RESID 13 (N): N 116.088 116.088 120.194 -4.106 RESID 13 (N): HA 4.771 4.771 4.877 -0.106 RESID 13 (N): CA 51.947 51.947 52.602 -0.655 RESID 13 (N): CB 39.736 39.736 41.424 -1.688 RESID 13 (N): H 7.423 7.423 8.132 -0.709 RESID 14 (A): HA 4.136 4.136 4.203 -0.067 RESID 14 (A): CA 55.484 55.484 54.667 0.817 RESID 14 (A): CB 19.020 19.020 18.974 0.046 RESID 15 (V): N 120.332 120.332 118.491 1.841 RESID 15 (V): HA 4.191 4.191 3.648 0.543 RESID 15 (V): CA 65.158 65.158 67.146 -1.988 RESID 15 (V): CB 31.513 31.513 31.571 -0.058 RESID 15 (V): H 7.938 7.938 8.865 -0.927 RESID 16 (E): N 118.751 118.751 119.860 -1.109 RESID 16 (E): HA 3.550 3.550 3.814 -0.264 RESID 16 (E): CA 59.495 59.495 59.767 -0.272 RESID 16 (E): CB 30.851 30.851 28.958 1.893 RESID 16 (E): H 8.470 8.470 8.396 0.074 RESID 17 (S): N 112.637 112.637 115.546 -2.909 RESID 17 (S): HA 3.968 3.968 3.966 0.002 RESID 17 (S): CA 62.523 62.523 61.719 0.804 RESID 17 (S): CB 62.669 62.669 62.961 -0.292 RESID 17 (S): H 8.386 8.386 7.892 0.494 RESID 18 (K): N 124.394 124.394 121.180 3.214 RESID 18 (K): HA 4.287 4.287 4.102 0.185 RESID 18 (K): CA 57.421 57.421 58.854 -1.433 RESID 18 (K): CB 30.018 30.018 32.222 -2.204 RESID 18 (K): H 8.104 8.104 7.755 0.349 RESID 19 (L): N 118.589 118.589 119.738 -1.149 RESID 19 (L): HA 4.027 4.027 4.090 -0.063 RESID 19 (L): CA 58.178 58.178 58.293 -0.115 RESID 19 (L): CB 42.135 42.135 41.510 0.625 RESID 19 (L): H 8.742 8.742 8.005 0.737 RESID 20 (A): N 121.037 121.037 121.081 -0.044 RESID 20 (A): HA 3.775 3.775 3.566 0.209 RESID 20 (A): CA 56.194 56.194 55.075 1.119 RESID 20 (A): CB 16.862 16.862 17.883 -1.021 RESID 20 (A): H 8.199 8.199 8.359 -0.160 RESID 21 (E): N 118.948 118.948 119.154 -0.206 RESID 21 (E): HA 4.129 4.129 4.274 -0.145 RESID 21 (E): CA 59.788 59.788 59.565 0.223 RESID 21 (E): CB 29.887 29.887 29.717 0.170 RESID 21 (E): H 7.716 7.716 7.933 -0.217 RESID 22 (I): N 120.355 120.355 119.361 0.994 RESID 22 (I): HA 3.780 3.780 3.915 -0.135 RESID 22 (I): CA 65.850 65.850 63.566 2.284 RESID 22 (I): CB 38.677 38.677 36.794 1.883 RESID 22 (I): H 8.409 8.409 7.712 0.697 RESID 23 (W): N 120.272 120.272 120.306 -0.034 RESID 23 (W): HA 4.191 4.191 4.367 -0.176 RESID 23 (W): CA 61.819 61.819 60.957 0.862 RESID 23 (W): CB 29.177 29.177 28.201 0.976 RESID 23 (W): H 9.551 9.551 8.206 1.345 RESID 24 (E): N 119.281 119.281 119.048 0.233 RESID 24 (E): HA 4.210 4.210 4.090 0.120 RESID 24 (E): CA 60.695 60.695 59.792 0.903 RESID 24 (E): CB 29.397 29.397 29.315 0.082 RESID 24 (E): H 9.039 9.039 7.937 1.102 RESID 25 (R): N 119.408 119.408 118.773 0.635 RESID 25 (R): HA 4.205 4.205 4.159 0.046 RESID 25 (R): CA 59.015 59.015 58.420 0.594 RESID 25 (R): CB 30.246 30.246 29.864 0.382 RESID 25 (R): H 8.060 8.060 7.843 0.217 RESID 26 (V): N 119.220 119.220 118.546 0.674 RESID 26 (V): HA 3.782 3.782 3.993 -0.211 RESID 26 (V): CA 65.845 65.845 64.659 1.186 RESID 26 (V): CB 32.717 32.717 32.005 0.712 RESID 26 (V): H 8.475 8.475 7.922 0.553 RESID 27 (L): N 116.095 116.095 115.653 0.442 RESID 27 (L): HA 4.018 4.018 4.086 -0.068 RESID 27 (L): CA 55.757 55.757 55.741 0.016 RESID 27 (L): CB 42.504 42.504 42.240 0.264 RESID 27 (L): H 9.005 9.005 8.302 0.703 RESID 28 (G): N 108.722 108.722 106.413 2.309 RESID 28 (G): CA 46.721 46.721 45.281 1.440 RESID 28 (G): H 8.056 8.056 8.073 -0.017 RESID 29 (V): N 115.103 115.103 116.839 -1.736 RESID 29 (V): HA 4.457 4.457 4.679 -0.222 RESID 29 (V): CA 59.845 59.845 59.824 0.021 RESID 29 (V): CB 35.477 35.477 33.515 1.962 RESID 29 (V): H 7.044 7.044 7.454 -0.410 RESID 30 (S): N 115.417 115.417 115.387 0.030 RESID 30 (S): HA 4.683 4.683 4.851 -0.168 RESID 30 (S): CA 56.970 56.970 58.113 -1.143 RESID 30 (S): CB 65.294 65.294 64.068 1.226 RESID 30 (S): H 8.151 8.151 8.180 -0.029 RESID 31 (G): N 112.008 112.008 116.973 -4.965 RESID 31 (G): CA 46.545 46.545 44.833 1.712 RESID 31 (G): H 8.573 8.573 8.949 -0.376 RESID 32 (I): N 121.204 121.204 122.219 -1.015 RESID 32 (I): HA 3.898 3.898 4.273 -0.375 RESID 32 (I): CA 63.126 63.126 59.567 3.559 RESID 32 (I): CB 38.993 38.993 37.727 1.266 RESID 32 (I): H 8.241 8.241 7.936 0.305 RESID 33 (G): N 115.038 115.038 114.309 0.729 RESID 33 (G): CA 44.330 44.330 43.733 0.597 RESID 33 (G): H 8.760 8.760 8.413 0.347 RESID 34 (I): N 110.067 110.067 120.190 -10.123 RESID 34 (I): HA 4.017 4.017 3.848 0.169 RESID 34 (I): CA 64.500 64.500 64.434 0.066 RESID 34 (I): CB 37.731 37.731 37.928 -0.197 RESID 34 (I): H 8.566 8.566 8.712 -0.146 RESID 35 (L): N 117.052 117.052 112.619 4.433 RESID 35 (L): HA 4.692 4.692 4.587 0.105 RESID 35 (L): CA 53.247 53.247 53.650 -0.403 RESID 35 (L): CB 42.094 42.094 41.090 1.004 RESID 35 (L): H 8.191 8.191 7.908 0.283 RESID 36 (D): N 121.535 121.535 121.708 -0.173 RESID 36 (D): HA 4.387 4.387 4.641 -0.254 RESID 36 (D): CA 55.244 55.244 53.843 1.401 RESID 36 (D): CB 41.170 41.170 42.215 -1.045 RESID 36 (D): H 7.098 7.098 7.491 -0.393 RESID 37 (N): N 123.266 123.266 124.772 -1.506 RESID 37 (N): HA 4.954 4.954 5.034 -0.080 RESID 37 (N): CA 53.319 53.319 53.465 -0.146 RESID 37 (N): CB 39.610 39.610 38.936 0.674 RESID 37 (N): H 9.116 9.116 8.754 0.362 RESID 38 (F): N 126.469 126.469 127.029 -0.560 RESID 38 (F): HA 3.393 3.393 3.722 -0.329 RESID 38 (F): CA 61.965 61.965 62.365 -0.401 RESID 38 (F): CB 40.851 40.851 38.629 2.222 RESID 38 (F): H 9.344 9.344 8.922 0.422 RESID 39 (F): N 112.189 112.189 114.927 -2.738 RESID 39 (F): HA 3.933 3.933 4.318 -0.385 RESID 39 (F): CA 59.682 59.682 60.563 -0.881 RESID 39 (F): CB 38.040 38.040 38.297 -0.258 RESID 39 (F): H 8.052 8.052 8.009 0.043 RESID 40 (Q): N 119.928 119.928 119.401 0.527 RESID 40 (Q): HA 4.392 4.392 4.137 0.255 RESID 40 (Q): CA 57.191 57.191 58.217 -1.026 RESID 40 (Q): CB 29.466 29.466 28.588 0.878 RESID 40 (Q): H 8.297 8.297 7.908 0.389 RESID 41 (I): N 110.997 110.997 116.388 -5.391 RESID 41 (I): HA 4.493 4.493 3.870 0.623 RESID 41 (I): CA 61.348 61.348 62.707 -1.359 RESID 41 (I): CB 37.882 37.882 38.451 -0.569 RESID 41 (I): H 7.133 7.133 7.827 -0.694 RESID 42 (G): N 106.355 106.355 105.848 0.507 RESID 42 (G): CA 44.679 44.679 44.414 0.265 RESID 42 (G): H 7.433 7.433 7.386 0.047 RESID 43 (G): N 107.808 107.808 108.536 -0.728 RESID 43 (G): CA 45.389 45.389 44.009 1.380 RESID 43 (G): H 7.826 7.826 7.698 0.128 RESID 44 (H): N 112.337 112.337 116.703 -4.366 RESID 44 (H): HA 4.979 4.979 4.990 -0.011 RESID 44 (H): CA 54.773 54.773 54.919 -0.146 RESID 44 (H): CB 31.867 31.867 30.836 1.031 RESID 44 (H): H 6.369 6.369 8.009 -1.640 RESID 45 (A): HA 4.264 4.264 4.240 0.024 RESID 45 (A): CA 57.581 57.581 55.666 1.915 RESID 45 (A): CB 18.718 18.718 18.311 0.407 RESID 46 (L): N 117.791 117.791 118.107 -0.316 RESID 46 (L): HA 4.420 4.420 4.092 0.328 RESID 46 (L): CA 58.559 58.559 57.721 0.838 RESID 46 (L): CB 41.652 41.652 42.177 -0.525 RESID 46 (L): H 8.807 8.807 8.388 0.419 RESID 47 (K): N 118.822 118.822 118.193 0.629 RESID 47 (K): HA 4.200 4.200 3.957 0.243 RESID 47 (K): CA 58.352 58.352 58.354 -0.002 RESID 47 (K): CB 32.994 32.994 31.464 1.530 RESID 47 (K): H 7.589 7.589 7.234 0.355 RESID 48 (A): N 122.769 122.769 122.564 0.205 RESID 48 (A): HA 3.575 3.575 3.461 0.114 RESID 48 (A): CA 55.102 55.102 54.940 0.163 RESID 48 (A): CB 18.239 18.239 17.965 0.274 RESID 48 (A): H 8.736 8.736 8.477 0.259 RESID 49 (M): N 116.936 116.936 117.453 -0.517 RESID 49 (M): HA 4.169 4.169 3.996 0.173 RESID 49 (M): CA 58.869 58.869 59.464 -0.595 RESID 49 (M): CB 32.511 32.511 32.474 0.037 RESID 49 (M): H 8.000 8.000 7.749 0.251 RESID 50 (A): N 123.686 123.686 122.348 1.338 RESID 50 (A): HA 4.401 4.401 4.068 0.333 RESID 50 (A): CA 55.265 55.265 55.319 -0.054 RESID 50 (A): CB 18.320 18.320 17.990 0.330 RESID 50 (A): H 7.389 7.389 7.556 -0.167 RESID 51 (V): N 118.885 118.885 118.739 0.146 RESID 51 (V): HA 3.437 3.437 3.634 -0.197 RESID 51 (V): CA 66.975 66.975 65.404 1.571 RESID 51 (V): CB 31.268 31.268 30.500 0.768 RESID 51 (V): H 7.981 7.981 7.604 0.377 RESID 52 (A): N 121.555 121.555 122.355 -0.800 RESID 52 (A): HA 3.990 3.990 3.900 0.090 RESID 52 (A): CA 56.056 56.056 55.073 0.983 RESID 52 (A): CB 18.099 18.099 18.127 -0.027 RESID 52 (A): H 8.499 8.499 8.124 0.375 RESID 53 (A): N 121.958 121.958 120.952 1.006 RESID 53 (A): HA 4.346 4.346 4.001 0.345 RESID 53 (A): CA 55.454 55.454 54.810 0.644 RESID 53 (A): CB 18.079 18.079 18.555 -0.476 RESID 53 (A): H 8.238 8.238 8.003 0.235 RESID 54 (Q): N 118.520 118.520 118.191 0.329 RESID 54 (Q): HA 4.157 4.157 4.148 0.009 RESID 54 (Q): CA 59.303 59.303 58.838 0.465 RESID 54 (Q): CB 28.684 28.684 28.886 -0.202 RESID 54 (Q): H 7.914 7.914 7.656 0.258 RESID 55 (V): N 121.643 121.643 120.614 1.029 RESID 55 (V): HA 3.673 3.673 4.019 -0.346 RESID 55 (V): CA 67.521 67.521 66.096 1.425 RESID 55 (V): CB 31.569 31.569 31.466 0.103 RESID 55 (V): H 8.915 8.915 8.673 0.242 RESID 56 (H): N 120.993 120.993 119.876 1.117 RESID 56 (H): HA 4.314 4.314 4.782 -0.468 RESID 56 (H): CA 60.994 60.994 59.120 1.874 RESID 56 (H): CB 30.226 30.226 29.882 0.344 RESID 56 (H): H 8.328 8.328 8.185 0.143 RESID 57 (R): N 119.241 119.241 117.836 1.405 RESID 57 (R): HA 3.963 3.963 4.189 -0.226 RESID 57 (R): CA 59.269 59.269 58.454 0.815 RESID 57 (R): CB 30.220 30.220 29.893 0.327 RESID 57 (R): H 7.849 7.849 7.608 0.241 RESID 58 (E): N 116.079 116.079 119.176 -3.097 RESID 58 (E): HA 3.944 3.944 4.147 -0.203 RESID 58 (E): CA 58.351 58.351 58.807 -0.456 RESID 58 (E): CB 30.571 30.571 30.324 0.247 RESID 58 (E): H 7.874 7.874 8.180 -0.306 RESID 59 (Y): N 112.274 112.274 116.400 -4.126 RESID 59 (Y): HA 4.686 4.686 4.572 0.114 RESID 59 (Y): CA 58.616 58.616 58.478 0.138 RESID 59 (Y): CB 40.589 40.589 38.609 1.980 RESID 59 (Y): H 8.303 8.303 8.330 -0.027 RESID 60 (Q): N 115.629 115.629 114.956 0.673 RESID 60 (Q): HA 3.481 3.481 4.188 -0.707 RESID 60 (Q): CA 57.418 57.418 56.932 0.486 RESID 60 (Q): CB 25.628 25.628 26.353 -0.725 RESID 60 (Q): H 8.382 8.382 7.808 0.574 RESID 61 (V): N 114.547 114.547 117.213 -2.666 RESID 61 (V): HA 4.347 4.347 4.315 0.032 RESID 61 (V): CA 60.118 60.118 59.970 0.148 RESID 61 (V): CB 35.547 35.547 34.448 1.099 RESID 61 (V): H 6.532 6.532 7.750 -1.218 RESID 62 (E): N 125.938 125.938 128.445 -2.507 RESID 62 (E): HA 4.270 4.270 3.417 0.853 RESID 62 (E): CA 55.857 55.857 56.596 -0.739 RESID 62 (E): CB 30.334 30.334 30.244 0.090 RESID 62 (E): H 8.741 8.741 8.497 0.244 RESID 63 (L): N 127.837 127.837 128.262 -0.425 RESID 63 (L): HA 4.845 4.845 4.832 0.013 RESID 63 (L): CA 50.751 50.751 50.942 -0.191 RESID 63 (L): CB 43.313 43.313 43.483 -0.170 RESID 63 (L): H 8.939 8.939 8.408 0.531 RESID 64 (P): HA 4.446 4.446 4.508 -0.062 RESID 64 (P): CA 62.060 62.060 61.946 0.114 RESID 64 (P): CB 32.346 32.346 32.892 -0.546 RESID 65 (L): N 126.325 126.325 122.169 4.156 RESID 65 (L): HA 3.772 3.772 3.903 -0.131 RESID 65 (L): CA 58.426 58.426 58.644 -0.218 RESID 65 (L): CB 40.688 40.688 42.262 -1.574 RESID 65 (L): H 8.746 8.746 8.722 0.024 RESID 66 (K): N 114.157 114.157 117.695 -3.538 RESID 66 (K): HA 3.999 3.999 4.401 -0.402 RESID 66 (K): CA 59.383 59.383 59.136 0.247 RESID 66 (K): CB 32.166 32.166 31.826 0.340 RESID 66 (K): H 8.551 8.551 8.494 0.057 RESID 67 (V): N 119.827 119.827 120.578 -0.751 RESID 67 (V): HA 3.611 3.611 3.764 -0.153 RESID 67 (V): CA 65.655 65.655 65.678 -0.023 RESID 67 (V): CB 31.425 31.425 31.634 -0.209 RESID 67 (V): H 7.190 7.190 7.814 -0.624 RESID 68 (L): N 120.867 120.867 122.354 -1.487 RESID 68 (L): HA 3.922 3.922 3.945 -0.023 RESID 68 (L): CA 58.322 58.322 57.964 0.358 RESID 68 (L): CB 41.911 41.911 41.220 0.691 RESID 68 (L): H 6.936 6.936 7.550 -0.614 RESID 69 (F): N 112.682 112.682 117.019 -4.337 RESID 69 (F): HA 4.265 4.265 4.757 -0.492 RESID 69 (F): CA 60.265 60.265 59.912 0.353 RESID 69 (F): CB 38.725 38.725 38.645 0.079 RESID 69 (F): H 8.201 8.201 8.707 -0.506 RESID 70 (A): N 118.803 118.803 121.971 -3.168 RESID 70 (A): HA 4.302 4.302 3.413 0.889 RESID 70 (A): CA 54.025 54.025 53.334 0.691 RESID 70 (A): CB 19.656 19.656 19.336 0.320 RESID 70 (A): H 7.448 7.448 7.376 0.072 RESID 71 (Q): N 116.280 116.280 115.623 0.657 RESID 71 (Q): HA 4.848 4.848 4.750 0.098 RESID 71 (Q): CA 53.120 53.120 52.398 0.722 RESID 71 (Q): CB 29.026 29.026 29.940 -0.914 RESID 71 (Q): H 7.561 7.561 8.040 -0.479 RESID 72 (P): HA 4.989 4.989 4.720 0.269 RESID 72 (P): CA 64.307 64.307 62.874 1.433 RESID 72 (P): CB 30.240 30.240 30.127 0.113 RESID 73 (T): N 109.972 109.972 111.341 -1.369 RESID 73 (T): HA 5.198 5.198 5.030 0.168 RESID 73 (T): CA 59.292 59.292 59.680 -0.388 RESID 73 (T): CB 72.314 72.314 72.831 -0.516 RESID 73 (T): H 8.303 8.303 8.026 0.277 RESID 74 (I): N 125.105 125.105 123.482 1.623 RESID 74 (I): HA 3.061 3.061 3.356 -0.295 RESID 74 (I): CA 66.019 66.019 63.829 2.190 RESID 74 (I): CB 37.443 37.443 36.803 0.640 RESID 74 (I): H 9.908 9.908 9.049 0.859 RESID 75 (K): N 119.445 119.445 120.784 -1.339 RESID 75 (K): HA 3.797 3.797 3.903 -0.106 RESID 75 (K): CA 60.205 60.205 60.117 0.088 RESID 75 (K): CB 33.098 33.098 32.185 0.913 RESID 75 (K): H 9.024 9.024 8.141 0.883 RESID 76 (A): N 119.581 119.581 121.248 -1.667 RESID 76 (A): HA 4.216 4.216 4.096 0.120 RESID 76 (A): CA 54.809 54.809 54.873 -0.064 RESID 76 (A): CB 19.422 19.422 18.306 1.116 RESID 76 (A): H 7.621 7.621 7.310 0.311 RESID 77 (L): N 121.833 121.833 119.081 2.752 RESID 77 (L): HA 4.097 4.097 3.971 0.126 RESID 77 (L): CA 57.612 57.612 57.662 -0.050 RESID 77 (L): CB 42.192 42.192 41.267 0.926 RESID 77 (L): H 8.915 8.915 8.153 0.762 RESID 78 (A): N 120.481 120.481 121.557 -1.076 RESID 78 (A): HA 3.751 3.751 3.868 -0.117 RESID 78 (A): CA 55.117 55.117 55.247 -0.130 RESID 78 (A): CB 19.603 19.603 18.091 1.512 RESID 78 (A): H 9.393 9.393 8.625 0.768 RESID 79 (Q): N 117.799 117.799 118.390 -0.591 RESID 79 (Q): HA 4.069 4.069 4.044 0.025 RESID 79 (Q): CA 58.790 58.790 58.727 0.063 RESID 79 (Q): CB 28.256 28.256 28.995 -0.740 RESID 79 (Q): H 7.179 7.179 7.660 -0.481 RESID 80 (Y): N 121.754 121.754 121.598 0.156 RESID 80 (Y): HA 3.982 3.982 4.122 -0.140 RESID 80 (Y): CA 61.965 61.965 61.638 0.327 RESID 80 (Y): CB 38.227 38.227 38.637 -0.410 RESID 80 (Y): H 7.716 7.716 8.504 -0.788 RESID 81 (V): N 117.864 117.864 118.651 -0.787 RESID 81 (V): HA 3.264 3.264 3.389 -0.125 RESID 81 (V): CA 66.719 66.719 65.939 0.780 RESID 81 (V): CB 32.032 32.032 31.572 0.460 RESID 81 (V): H 8.536 8.536 8.658 -0.122 RESID 82 (A): N 121.044 121.044 122.199 -1.155 RESID 82 (A): HA 3.931 3.931 3.995 -0.064 RESID 82 (A): CA 55.130 55.130 55.263 -0.133 RESID 82 (A): CB 18.588 18.588 18.179 0.409 RESID 82 (A): H 8.420 8.420 8.142 0.278 RESID 83 (T): N 109.020 109.020 112.226 -3.206 RESID 83 (T): HA 4.081 4.081 4.027 0.054 RESID 83 (T): CA 64.388 64.388 65.865 -1.477 RESID 83 (T): CB 69.529 69.529 68.778 0.751 RESID 83 (T): H 7.558 7.558 8.055 -0.497 RESID 84 (R): N 119.856 119.856 119.849 0.007 RESID 84 (R): HA 4.199 4.199 4.315 -0.116 RESID 84 (R): CA 56.279 56.279 59.009 -2.730 RESID 84 (R): CB 30.866 30.866 30.012 0.854 RESID 84 (R): H 7.368 7.368 7.357 0.011 RESID 85 (S): N 114.607 114.607 114.682 -0.075 RESID 85 (S): HA 4.301 4.301 4.393 -0.092 RESID 85 (S): CA 58.927 58.927 57.309 1.618 RESID 85 (S): CB 63.778 63.778 62.095 1.683 RESID 85 (S): H 7.783 7.783 8.127 -0.344 RESID 86 (H): HA 4.608 4.608 4.557 0.051 RESID 86 (H): CA 56.102 56.102 55.768 0.334 RESID 86 (H): CB 30.233 30.233 29.781 0.452 RESID 87 (H): N 125.453 125.453 124.891 0.562 RESID 87 (H): HA 4.421 4.421 4.505 -0.084 RESID 87 (H): CA 57.381 57.381 55.591 1.790 RESID 87 (H): CB 30.430 30.430 30.436 -0.006 RESID 87 (H): H 8.102 8.102 8.602 -0.500 N HA C CA CB H RESID 4 (T): 0.196 -0.070 ----- 0.695 -1.442 0.393 RESID 5 (E): -1.452 0.089 ----- -1.054 1.172 -0.574 RESID 6 (A): 5.888 -0.111 ----- 0.414 0.151 0.688 RESID 7 (Q): 1.673 0.104 ----- -0.236 0.504 0.870 RESID 8 (Y): 0.244 0.001 ----- 1.291 -0.313 0.055 RESID 9 (V): 0.249 -0.103 ----- 0.326 -0.237 -1.356 RESID 10 (A): -0.762 -0.508 ----- 0.805 -0.726 0.142 RESID 11 (P): ----- 0.023 ----- 0.710 0.510 ----- RESID 12 (T): -4.503 0.139 ----- 0.043 1.419 0.856 RESID 13 (N): -4.106 -0.106 ----- -0.655 -1.688 -0.709 RESID 14 (A): ----- -0.067 ----- 0.817 0.046 ----- RESID 15 (V): 1.841 0.543 ----- -1.988 -0.058 -0.927 RESID 16 (E): -1.109 -0.264 ----- -0.272 1.893 0.074 RESID 17 (S): -2.909 0.002 ----- 0.804 -0.292 0.494 RESID 18 (K): 3.214 0.185 ----- -1.433 -2.204 0.349 RESID 19 (L): -1.149 -0.063 ----- -0.115 0.625 0.737 RESID 20 (A): -0.044 0.209 ----- 1.119 -1.021 -0.160 RESID 21 (E): -0.206 -0.145 ----- 0.223 0.170 -0.217 RESID 22 (I): 0.994 -0.135 ----- 2.284 1.883 0.697 RESID 23 (W): -0.034 -0.176 ----- 0.862 0.976 1.345 RESID 24 (E): 0.233 0.120 ----- 0.903 0.082 1.102 RESID 25 (R): 0.635 0.046 ----- 0.594 0.382 0.217 RESID 26 (V): 0.674 -0.211 ----- 1.186 0.712 0.553 RESID 27 (L): 0.442 -0.068 ----- 0.016 0.264 0.703 RESID 28 (G): 2.309 ----- ----- 1.440 ----- -0.017 RESID 29 (V): -1.736 -0.222 ----- 0.021 1.962 -0.410 RESID 30 (S): 0.030 -0.168 ----- -1.143 1.226 -0.029 RESID 31 (G): -4.965 ----- ----- 1.712 ----- -0.376 RESID 32 (I): -1.015 -0.375 ----- 3.559 1.266 0.305 RESID 33 (G): 0.729 ----- ----- 0.597 ----- 0.347 RESID 34 (I): -10.123 0.169 ----- 0.066 -0.197 -0.146 RESID 35 (L): 4.433 0.105 ----- -0.403 1.004 0.283 RESID 36 (D): -0.173 -0.254 ----- 1.401 -1.045 -0.393 RESID 37 (N): -1.506 -0.080 ----- -0.146 0.674 0.362 RESID 38 (F): -0.560 -0.329 ----- -0.401 2.222 0.422 RESID 39 (F): -2.738 -0.385 ----- -0.881 -0.258 0.043 RESID 40 (Q): 0.527 0.255 ----- -1.026 0.878 0.389 RESID 41 (I): -5.391 0.623 ----- -1.359 -0.569 -0.694 RESID 42 (G): 0.507 ----- ----- 0.265 ----- 0.047 RESID 43 (G): -0.728 ----- ----- 1.380 ----- 0.128 RESID 44 (H): -4.366 -0.011 ----- -0.146 1.031 -1.640 RESID 45 (A): ----- 0.024 ----- 1.915 0.407 ----- RESID 46 (L): -0.316 0.328 ----- 0.838 -0.525 0.419 RESID 47 (K): 0.629 0.243 ----- -0.002 1.530 0.355 RESID 48 (A): 0.205 0.114 ----- 0.163 0.274 0.259 RESID 49 (M): -0.517 0.173 ----- -0.595 0.037 0.251 RESID 50 (A): 1.338 0.333 ----- -0.054 0.330 -0.167 RESID 51 (V): 0.146 -0.197 ----- 1.571 0.768 0.377 RESID 52 (A): -0.800 0.090 ----- 0.983 -0.027 0.375 RESID 53 (A): 1.006 0.345 ----- 0.644 -0.476 0.235 RESID 54 (Q): 0.329 0.009 ----- 0.465 -0.202 0.258 RESID 55 (V): 1.029 -0.346 ----- 1.425 0.103 0.242 RESID 56 (H): 1.117 -0.468 ----- 1.874 0.344 0.143 RESID 57 (R): 1.405 -0.226 ----- 0.815 0.327 0.241 RESID 58 (E): -3.097 -0.203 ----- -0.456 0.247 -0.306 RESID 59 (Y): -4.126 0.114 ----- 0.138 1.980 -0.027 RESID 60 (Q): 0.673 -0.707 ----- 0.486 -0.725 0.574 RESID 61 (V): -2.666 0.032 ----- 0.148 1.099 -1.218 RESID 62 (E): -2.507 0.853 ----- -0.739 0.090 0.244 RESID 63 (L): -0.425 0.013 ----- -0.191 -0.170 0.531 RESID 64 (P): ----- -0.062 ----- 0.114 -0.546 ----- RESID 65 (L): 4.156 -0.131 ----- -0.218 -1.574 0.024 RESID 66 (K): -3.538 -0.402 ----- 0.247 0.340 0.057 RESID 67 (V): -0.751 -0.153 ----- -0.023 -0.209 -0.624 RESID 68 (L): -1.487 -0.023 ----- 0.358 0.691 -0.614 RESID 69 (F): -4.337 -0.492 ----- 0.353 0.079 -0.506 RESID 70 (A): -3.168 0.889 ----- 0.691 0.320 0.072 RESID 71 (Q): 0.657 0.098 ----- 0.722 -0.914 -0.479 RESID 72 (P): ----- 0.269 ----- 1.433 0.113 ----- RESID 73 (T): -1.369 0.168 ----- -0.388 -0.516 0.277 RESID 74 (I): 1.623 -0.295 ----- 2.190 0.640 0.859 RESID 75 (K): -1.339 -0.106 ----- 0.088 0.913 0.883 RESID 76 (A): -1.667 0.120 ----- -0.064 1.116 0.311 RESID 77 (L): 2.752 0.126 ----- -0.050 0.926 0.762 RESID 78 (A): -1.076 -0.117 ----- -0.130 1.512 0.768 RESID 79 (Q): -0.591 0.025 ----- 0.063 -0.740 -0.481 RESID 80 (Y): 0.156 -0.140 ----- 0.327 -0.410 -0.788 RESID 81 (V): -0.787 -0.125 ----- 0.780 0.460 -0.122 RESID 82 (A): -1.155 -0.064 ----- -0.133 0.409 0.278 RESID 83 (T): -3.206 0.054 ----- -1.477 0.751 -0.497 RESID 84 (R): 0.007 -0.116 ----- -2.730 0.854 0.011 RESID 85 (S): -0.075 -0.092 ----- 1.618 1.683 -0.344 RESID 86 (H): ----- 0.051 ----- 0.334 0.452 ----- RESID 87 (H): 0.562 -0.084 ----- 1.790 -0.006 -0.500 DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 78 Average Difference: 0.589 +/- 2.377 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 90 Average Difference: 0.053 +/- 0.358 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: 1.032 ppm Count: 85 Average Difference: -0.326 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 80 Average Difference: -0.279 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 78 Average Difference: -0.078 +/- 0.557 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 3.817 0.343 RESID 3 (V): CA 63.130 63.130 63.039 0.091 RESID 3 (V): CB 32.605 32.605 31.244 1.361 RESID 4 (T): N 117.074 117.074 112.518 4.556 RESID 4 (T): HA 4.454 4.454 4.539 -0.085 RESID 4 (T): CA 61.454 61.454 61.005 0.449 RESID 4 (T): CB 70.203 70.203 69.733 0.470 RESID 4 (T): H 8.269 8.269 7.838 0.431 RESID 5 (E): N 122.628 122.628 121.679 0.949 RESID 5 (E): HA 4.305 4.305 4.285 0.020 RESID 5 (E): CA 56.689 56.689 57.117 -0.429 RESID 5 (E): CB 30.297 30.297 29.580 0.717 RESID 5 (E): H 8.465 8.465 8.375 0.090 RESID 6 (A): N 124.915 124.915 123.371 1.544 RESID 6 (A): HA 4.301 4.301 4.289 0.012 RESID 6 (A): CA 52.392 52.392 51.734 0.658 RESID 6 (A): CB 19.520 19.520 19.625 -0.105 RESID 6 (A): H 8.333 8.333 7.816 0.517 RESID 7 (Q): N 120.476 120.476 119.697 0.779 RESID 7 (Q): HA 4.275 4.275 4.306 -0.031 RESID 7 (Q): CA 55.512 55.512 55.044 0.468 RESID 7 (Q): CB 29.495 29.495 29.213 0.282 RESID 7 (Q): H 8.340 8.340 8.319 0.021 RESID 8 (Y): N 124.499 124.499 122.483 2.016 RESID 8 (Y): HA 4.386 4.386 4.470 -0.084 RESID 8 (Y): CA 60.233 60.233 59.690 0.544 RESID 8 (Y): CB 38.173 38.173 38.954 -0.781 RESID 8 (Y): H 8.506 8.506 8.647 -0.141 RESID 9 (V): N 130.011 130.011 129.194 0.817 RESID 9 (V): HA 3.748 3.748 3.823 -0.075 RESID 9 (V): CA 61.317 61.317 60.830 0.488 RESID 9 (V): CB 34.738 34.738 35.156 -0.417 RESID 9 (V): H 6.756 6.756 8.238 -1.482 RESID 10 (A): N 130.264 130.264 130.340 -0.076 RESID 10 (A): HA 4.172 4.172 4.228 -0.056 RESID 10 (A): CA 50.602 50.602 50.172 0.430 RESID 10 (A): CB 17.676 17.676 18.122 -0.446 RESID 10 (A): H 8.125 8.125 7.956 0.169 RESID 11 (P): HA 4.186 4.186 4.336 -0.150 RESID 11 (P): CA 63.808 63.808 62.827 0.981 RESID 11 (P): CB 32.674 32.674 32.461 0.213 RESID 12 (T): N 113.591 113.591 111.790 1.801 RESID 12 (T): HA 4.469 4.469 4.284 0.185 RESID 12 (T): CA 61.950 61.950 61.788 0.162 RESID 12 (T): CB 71.622 71.622 69.523 2.099 RESID 12 (T): H 9.701 9.701 8.031 1.670 RESID 13 (N): N 116.088 116.088 119.853 -3.765 RESID 13 (N): HA 4.771 4.771 4.797 -0.026 RESID 13 (N): CA 51.947 51.947 51.838 0.109 RESID 13 (N): CB 39.736 39.736 40.070 -0.334 RESID 13 (N): H 7.423 7.423 7.709 -0.286 RESID 14 (A): HA 4.136 4.136 4.069 0.067 RESID 14 (A): CA 55.484 55.484 54.750 0.734 RESID 14 (A): CB 19.020 19.020 18.462 0.558 RESID 15 (V): N 120.332 120.332 118.421 1.911 RESID 15 (V): HA 4.191 4.191 3.775 0.416 RESID 15 (V): CA 65.158 65.158 65.957 -0.799 RESID 15 (V): CB 31.513 31.513 31.260 0.253 RESID 15 (V): H 7.938 7.938 7.991 -0.053 RESID 16 (E): N 118.751 118.751 120.253 -1.502 RESID 16 (E): HA 3.550 3.550 3.839 -0.289 RESID 16 (E): CA 59.495 59.495 59.722 -0.228 RESID 16 (E): CB 30.851 30.851 28.966 1.885 RESID 16 (E): H 8.470 8.470 7.898 0.572 RESID 17 (S): N 112.637 112.637 114.329 -1.692 RESID 17 (S): HA 3.968 3.968 4.075 -0.107 RESID 17 (S): CA 62.523 62.523 61.724 0.798 RESID 17 (S): CB 62.669 62.669 62.824 -0.155 RESID 17 (S): H 8.386 8.386 7.839 0.547 RESID 18 (K): N 124.394 124.394 121.236 3.158 RESID 18 (K): HA 4.287 4.287 4.049 0.238 RESID 18 (K): CA 57.421 57.421 59.408 -1.987 RESID 18 (K): CB 30.018 30.018 32.412 -2.394 RESID 18 (K): H 8.104 8.104 7.530 0.574 RESID 19 (L): N 118.589 118.589 119.728 -1.139 RESID 19 (L): HA 4.027 4.027 4.092 -0.065 RESID 19 (L): CA 58.178 58.178 58.260 -0.082 RESID 19 (L): CB 42.135 42.135 41.343 0.792 RESID 19 (L): H 8.742 8.742 7.696 1.046 RESID 20 (A): N 121.037 121.037 121.744 -0.707 RESID 20 (A): HA 3.775 3.775 3.632 0.143 RESID 20 (A): CA 56.194 56.194 55.249 0.945 RESID 20 (A): CB 16.862 16.862 17.952 -1.090 RESID 20 (A): H 8.199 8.199 8.353 -0.154 RESID 21 (E): N 118.948 118.948 118.404 0.544 RESID 21 (E): HA 4.129 4.129 4.155 -0.026 RESID 21 (E): CA 59.788 59.788 59.403 0.385 RESID 21 (E): CB 29.887 29.887 29.603 0.284 RESID 21 (E): H 7.716 7.716 7.843 -0.127 RESID 22 (I): N 120.355 120.355 120.409 -0.054 RESID 22 (I): HA 3.780 3.780 3.825 -0.045 RESID 22 (I): CA 65.850 65.850 65.061 0.789 RESID 22 (I): CB 38.677 38.677 37.937 0.740 RESID 22 (I): H 8.409 8.409 7.533 0.876 RESID 23 (W): N 120.272 120.272 120.036 0.236 RESID 23 (W): HA 4.191 4.191 4.379 -0.188 RESID 23 (W): CA 61.819 61.819 60.597 1.222 RESID 23 (W): CB 29.177 29.177 28.525 0.652 RESID 23 (W): H 9.551 9.551 8.339 1.212 RESID 24 (E): N 119.281 119.281 119.189 0.092 RESID 24 (E): HA 4.210 4.210 4.100 0.110 RESID 24 (E): CA 60.695 60.695 60.056 0.639 RESID 24 (E): CB 29.397 29.397 29.370 0.027 RESID 24 (E): H 9.039 9.039 8.006 1.033 RESID 25 (R): N 119.408 119.408 117.814 1.594 RESID 25 (R): HA 4.205 4.205 4.150 0.055 RESID 25 (R): CA 59.015 59.015 58.665 0.350 RESID 25 (R): CB 30.246 30.246 29.921 0.326 RESID 25 (R): H 8.060 8.060 7.985 0.075 RESID 26 (V): N 119.220 119.220 116.779 2.441 RESID 26 (V): HA 3.782 3.782 4.038 -0.256 RESID 26 (V): CA 65.845 65.845 64.932 0.913 RESID 26 (V): CB 32.717 32.717 31.979 0.738 RESID 26 (V): H 8.475 8.475 7.466 1.009 RESID 27 (L): N 116.095 116.095 119.616 -3.521 RESID 27 (L): HA 4.018 4.018 3.951 0.067 RESID 27 (L): CA 55.757 55.757 56.322 -0.565 RESID 27 (L): CB 42.504 42.504 41.995 0.509 RESID 27 (L): H 9.005 9.005 8.200 0.805 RESID 28 (G): N 108.722 108.722 107.266 1.456 RESID 28 (G): CA 46.721 46.721 45.803 0.918 RESID 28 (G): H 8.056 8.056 7.981 0.075 RESID 29 (V): N 115.103 115.103 114.631 0.472 RESID 29 (V): HA 4.457 4.457 4.827 -0.370 RESID 29 (V): CA 59.845 59.845 59.021 0.824 RESID 29 (V): CB 35.477 35.477 34.437 1.040 RESID 29 (V): H 7.044 7.044 7.556 -0.512 RESID 30 (S): N 115.417 115.417 114.217 1.200 RESID 30 (S): HA 4.683 4.683 4.834 -0.151 RESID 30 (S): CA 56.970 56.970 57.449 -0.479 RESID 30 (S): CB 65.294 65.294 64.683 0.611 RESID 30 (S): H 8.151 8.151 8.292 -0.141 RESID 31 (G): N 112.008 112.008 112.569 -0.561 RESID 31 (G): CA 46.545 46.545 45.113 1.432 RESID 31 (G): H 8.573 8.573 9.133 -0.560 RESID 32 (I): N 121.204 121.204 122.060 -0.856 RESID 32 (I): HA 3.898 3.898 4.253 -0.355 RESID 32 (I): CA 63.126 63.126 60.024 3.102 RESID 32 (I): CB 38.993 38.993 37.797 1.196 RESID 32 (I): H 8.241 8.241 7.940 0.301 RESID 33 (G): N 115.038 115.038 113.735 1.303 RESID 33 (G): CA 44.330 44.330 43.637 0.693 RESID 33 (G): H 8.760 8.760 7.979 0.781 RESID 34 (I): N 110.067 110.067 117.707 -7.640 RESID 34 (I): HA 4.017 4.017 3.887 0.130 RESID 34 (I): CA 64.500 64.500 63.978 0.522 RESID 34 (I): CB 37.731 37.731 38.141 -0.410 RESID 34 (I): H 8.566 8.566 8.487 0.079 RESID 35 (L): N 117.052 117.052 113.305 3.747 RESID 35 (L): HA 4.692 4.692 4.625 0.067 RESID 35 (L): CA 53.247 53.247 53.577 -0.329 RESID 35 (L): CB 42.094 42.094 41.768 0.326 RESID 35 (L): H 8.191 8.191 7.759 0.432 RESID 36 (D): N 121.535 121.535 122.788 -1.253 RESID 36 (D): HA 4.387 4.387 4.623 -0.236 RESID 36 (D): CA 55.244 55.244 55.175 0.069 RESID 36 (D): CB 41.170 41.170 42.036 -0.866 RESID 36 (D): H 7.098 7.098 7.511 -0.413 RESID 37 (N): N 123.266 123.266 123.817 -0.551 RESID 37 (N): HA 4.954 4.954 4.963 -0.009 RESID 37 (N): CA 53.319 53.319 53.250 0.069 RESID 37 (N): CB 39.610 39.610 39.288 0.322 RESID 37 (N): H 9.116 9.116 8.761 0.355 RESID 38 (F): N 126.469 126.469 128.130 -1.661 RESID 38 (F): HA 3.393 3.393 3.805 -0.412 RESID 38 (F): CA 61.965 61.965 61.979 -0.014 RESID 38 (F): CB 40.851 40.851 38.626 2.225 RESID 38 (F): H 9.344 9.344 9.044 0.300 RESID 39 (F): N 112.189 112.189 115.078 -2.889 RESID 39 (F): HA 3.933 3.933 4.687 -0.754 RESID 39 (F): CA 59.682 59.682 59.619 0.063 RESID 39 (F): CB 38.040 38.040 38.221 -0.181 RESID 39 (F): H 8.052 8.052 8.580 -0.528 RESID 40 (Q): N 119.928 119.928 120.571 -0.643 RESID 40 (Q): HA 4.392 4.392 4.229 0.163 RESID 40 (Q): CA 57.191 57.191 58.041 -0.850 RESID 40 (Q): CB 29.466 29.466 28.614 0.852 RESID 40 (Q): H 8.297 8.297 8.112 0.185 RESID 41 (I): N 110.997 110.997 119.078 -8.081 RESID 41 (I): HA 4.493 4.493 3.898 0.595 RESID 41 (I): CA 61.348 61.348 61.217 0.131 RESID 41 (I): CB 37.882 37.882 36.033 1.849 RESID 41 (I): H 7.133 7.133 7.595 -0.462 RESID 42 (G): N 106.355 106.355 107.081 -0.726 RESID 42 (G): CA 44.679 44.679 45.339 -0.660 RESID 42 (G): H 7.433 7.433 7.656 -0.223 RESID 43 (G): N 107.808 107.808 108.185 -0.377 RESID 43 (G): CA 45.389 45.389 44.166 1.223 RESID 43 (G): H 7.826 7.826 7.371 0.455 RESID 44 (H): N 112.337 112.337 119.201 -6.864 RESID 44 (H): HA 4.979 4.979 4.997 -0.018 RESID 44 (H): CA 54.773 54.773 53.909 0.864 RESID 44 (H): CB 31.867 31.867 31.557 0.310 RESID 44 (H): H 6.369 6.369 7.280 -0.911 RESID 45 (A): HA 4.264 4.264 4.208 0.056 RESID 45 (A): CA 57.581 57.581 55.566 2.015 RESID 45 (A): CB 18.718 18.718 18.297 0.421 RESID 46 (L): N 117.791 117.791 118.479 -0.688 RESID 46 (L): HA 4.420 4.420 4.049 0.371 RESID 46 (L): CA 58.559 58.559 58.475 0.084 RESID 46 (L): CB 41.652 41.652 42.101 -0.449 RESID 46 (L): H 8.807 8.807 8.573 0.234 RESID 47 (K): N 118.822 118.822 118.567 0.255 RESID 47 (K): HA 4.200 4.200 3.896 0.304 RESID 47 (K): CA 58.352 58.352 59.569 -1.217 RESID 47 (K): CB 32.994 32.994 32.008 0.986 RESID 47 (K): H 7.589 7.589 7.385 0.204 RESID 48 (A): N 122.769 122.769 122.689 0.080 RESID 48 (A): HA 3.575 3.575 3.584 -0.009 RESID 48 (A): CA 55.102 55.102 54.990 0.112 RESID 48 (A): CB 18.239 18.239 18.002 0.237 RESID 48 (A): H 8.736 8.736 8.374 0.362 RESID 49 (M): N 116.936 116.936 117.280 -0.344 RESID 49 (M): HA 4.169 4.169 4.016 0.153 RESID 49 (M): CA 58.869 58.869 59.525 -0.656 RESID 49 (M): CB 32.511 32.511 32.527 -0.016 RESID 49 (M): H 8.000 8.000 8.251 -0.251 RESID 50 (A): N 123.686 123.686 122.248 1.438 RESID 50 (A): HA 4.401 4.401 4.129 0.272 RESID 50 (A): CA 55.265 55.265 55.149 0.116 RESID 50 (A): CB 18.320 18.320 17.971 0.349 RESID 50 (A): H 7.389 7.389 7.573 -0.184 RESID 51 (V): N 118.885 118.885 120.189 -1.304 RESID 51 (V): HA 3.437 3.437 3.604 -0.167 RESID 51 (V): CA 66.975 66.975 66.520 0.455 RESID 51 (V): CB 31.268 31.268 31.058 0.210 RESID 51 (V): H 7.981 7.981 7.798 0.183 RESID 52 (A): N 121.555 121.555 121.815 -0.260 RESID 52 (A): HA 3.990 3.990 3.892 0.098 RESID 52 (A): CA 56.056 56.056 55.243 0.813 RESID 52 (A): CB 18.099 18.099 18.041 0.058 RESID 52 (A): H 8.499 8.499 8.130 0.369 RESID 53 (A): N 121.958 121.958 121.011 0.947 RESID 53 (A): HA 4.346 4.346 4.091 0.255 RESID 53 (A): CA 55.454 55.454 55.066 0.388 RESID 53 (A): CB 18.079 18.079 18.239 -0.160 RESID 53 (A): H 8.238 8.238 8.023 0.215 RESID 54 (Q): N 118.520 118.520 118.186 0.334 RESID 54 (Q): HA 4.157 4.157 4.119 0.038 RESID 54 (Q): CA 59.303 59.303 58.896 0.407 RESID 54 (Q): CB 28.684 28.684 28.684 -0.000 RESID 54 (Q): H 7.914 7.914 7.916 -0.002 RESID 55 (V): N 121.643 121.643 121.068 0.575 RESID 55 (V): HA 3.673 3.673 4.017 -0.344 RESID 55 (V): CA 67.521 67.521 66.950 0.571 RESID 55 (V): CB 31.569 31.569 31.224 0.345 RESID 55 (V): H 8.915 8.915 8.814 0.101 RESID 56 (H): N 120.993 120.993 119.601 1.392 RESID 56 (H): HA 4.314 4.314 4.807 -0.493 RESID 56 (H): CA 60.994 60.994 59.120 1.873 RESID 56 (H): CB 30.226 30.226 29.957 0.269 RESID 56 (H): H 8.328 8.328 8.401 -0.073 RESID 57 (R): N 119.241 119.241 118.013 1.228 RESID 57 (R): HA 3.963 3.963 4.248 -0.285 RESID 57 (R): CA 59.269 59.269 58.614 0.655 RESID 57 (R): CB 30.220 30.220 30.041 0.178 RESID 57 (R): H 7.849 7.849 7.982 -0.133 RESID 58 (E): N 116.079 116.079 118.903 -2.824 RESID 58 (E): HA 3.944 3.944 4.196 -0.252 RESID 58 (E): CA 58.351 58.351 58.141 0.210 RESID 58 (E): CB 30.571 30.571 30.265 0.306 RESID 58 (E): H 7.874 7.874 8.205 -0.331 RESID 59 (Y): N 112.274 112.274 116.719 -4.445 RESID 59 (Y): HA 4.686 4.686 4.548 0.138 RESID 59 (Y): CA 58.616 58.616 58.425 0.191 RESID 59 (Y): CB 40.589 40.589 38.462 2.127 RESID 59 (Y): H 8.303 8.303 8.228 0.075 RESID 60 (Q): N 115.629 115.629 114.964 0.665 RESID 60 (Q): HA 3.481 3.481 4.296 -0.815 RESID 60 (Q): CA 57.418 57.418 56.700 0.718 RESID 60 (Q): CB 25.628 25.628 26.455 -0.827 RESID 60 (Q): H 8.382 8.382 7.924 0.458 RESID 61 (V): N 114.547 114.547 117.304 -2.757 RESID 61 (V): HA 4.347 4.347 4.270 0.077 RESID 61 (V): CA 60.118 60.118 60.205 -0.087 RESID 61 (V): CB 35.547 35.547 35.624 -0.077 RESID 61 (V): H 6.532 6.532 7.548 -1.016 RESID 62 (E): N 125.938 125.938 129.121 -3.183 RESID 62 (E): HA 4.270 4.270 3.480 0.790 RESID 62 (E): CA 55.857 55.857 56.747 -0.890 RESID 62 (E): CB 30.334 30.334 30.189 0.145 RESID 62 (E): H 8.741 8.741 8.521 0.220 RESID 63 (L): N 127.837 127.837 129.532 -1.695 RESID 63 (L): HA 4.845 4.845 4.773 0.072 RESID 63 (L): CA 50.751 50.751 50.680 0.071 RESID 63 (L): CB 43.313 43.313 43.054 0.259 RESID 63 (L): H 8.939 8.939 8.366 0.573 RESID 64 (P): HA 4.446 4.446 4.467 -0.021 RESID 64 (P): CA 62.060 62.060 62.084 -0.024 RESID 64 (P): CB 32.346 32.346 32.671 -0.325 RESID 65 (L): N 126.325 126.325 123.529 2.796 RESID 65 (L): HA 3.772 3.772 4.049 -0.277 RESID 65 (L): CA 58.426 58.426 57.792 0.634 RESID 65 (L): CB 40.688 40.688 41.369 -0.681 RESID 65 (L): H 8.746 8.746 8.546 0.200 RESID 66 (K): N 114.157 114.157 119.259 -5.102 RESID 66 (K): HA 3.999 3.999 4.369 -0.370 RESID 66 (K): CA 59.383 59.383 59.166 0.217 RESID 66 (K): CB 32.166 32.166 31.864 0.301 RESID 66 (K): H 8.551 8.551 8.554 -0.003 RESID 67 (V): N 119.827 119.827 119.761 0.066 RESID 67 (V): HA 3.611 3.611 3.861 -0.250 RESID 67 (V): CA 65.655 65.655 64.634 1.021 RESID 67 (V): CB 31.425 31.425 31.310 0.115 RESID 67 (V): H 7.190 7.190 7.492 -0.302 RESID 68 (L): N 120.867 120.867 123.418 -2.551 RESID 68 (L): HA 3.922 3.922 3.868 0.054 RESID 68 (L): CA 58.322 58.322 58.066 0.256 RESID 68 (L): CB 41.911 41.911 40.808 1.103 RESID 68 (L): H 6.936 6.936 7.459 -0.523 RESID 69 (F): N 112.682 112.682 116.275 -3.593 RESID 69 (F): HA 4.265 4.265 4.727 -0.462 RESID 69 (F): CA 60.265 60.265 60.061 0.204 RESID 69 (F): CB 38.725 38.725 38.856 -0.131 RESID 69 (F): H 8.201 8.201 8.617 -0.416 RESID 70 (A): N 118.803 118.803 121.386 -2.583 RESID 70 (A): HA 4.302 4.302 3.560 0.742 RESID 70 (A): CA 54.025 54.025 53.162 0.863 RESID 70 (A): CB 19.656 19.656 19.369 0.287 RESID 70 (A): H 7.448 7.448 7.228 0.220 RESID 71 (Q): N 116.280 116.280 116.099 0.181 RESID 71 (Q): HA 4.848 4.848 4.761 0.087 RESID 71 (Q): CA 53.120 53.120 52.519 0.601 RESID 71 (Q): CB 29.026 29.026 29.946 -0.920 RESID 71 (Q): H 7.561 7.561 8.106 -0.545 RESID 72 (P): HA 4.989 4.989 4.711 0.278 RESID 72 (P): CA 64.307 64.307 63.189 1.118 RESID 72 (P): CB 30.240 30.240 30.060 0.180 RESID 73 (T): N 109.972 109.972 110.330 -0.358 RESID 73 (T): HA 5.198 5.198 5.273 -0.075 RESID 73 (T): CA 59.292 59.292 59.178 0.114 RESID 73 (T): CB 72.314 72.314 73.108 -0.794 RESID 73 (T): H 8.303 8.303 8.009 0.294 RESID 74 (I): N 125.105 125.105 123.357 1.748 RESID 74 (I): HA 3.061 3.061 3.327 -0.266 RESID 74 (I): CA 66.019 66.019 63.964 2.055 RESID 74 (I): CB 37.443 37.443 36.629 0.814 RESID 74 (I): H 9.908 9.908 9.040 0.868 RESID 75 (K): N 119.445 119.445 121.125 -1.680 RESID 75 (K): HA 3.797 3.797 4.046 -0.249 RESID 75 (K): CA 60.205 60.205 60.054 0.151 RESID 75 (K): CB 33.098 33.098 32.076 1.022 RESID 75 (K): H 9.024 9.024 7.686 1.338 RESID 76 (A): N 119.581 119.581 121.119 -1.538 RESID 76 (A): HA 4.216 4.216 4.279 -0.063 RESID 76 (A): CA 54.809 54.809 54.820 -0.011 RESID 76 (A): CB 19.422 19.422 18.209 1.214 RESID 76 (A): H 7.621 7.621 8.063 -0.442 RESID 77 (L): N 121.833 121.833 119.206 2.627 RESID 77 (L): HA 4.097 4.097 3.936 0.161 RESID 77 (L): CA 57.612 57.612 57.725 -0.113 RESID 77 (L): CB 42.192 42.192 41.366 0.826 RESID 77 (L): H 8.915 8.915 8.142 0.773 RESID 78 (A): N 120.481 120.481 121.647 -1.166 RESID 78 (A): HA 3.751 3.751 3.854 -0.103 RESID 78 (A): CA 55.117 55.117 55.448 -0.331 RESID 78 (A): CB 19.603 19.603 18.246 1.357 RESID 78 (A): H 9.393 9.393 8.580 0.813 RESID 79 (Q): N 117.799 117.799 117.726 0.073 RESID 79 (Q): HA 4.069 4.069 4.043 0.026 RESID 79 (Q): CA 58.790 58.790 58.273 0.517 RESID 79 (Q): CB 28.256 28.256 28.561 -0.305 RESID 79 (Q): H 7.179 7.179 7.938 -0.759 RESID 80 (Y): N 121.754 121.754 122.725 -0.971 RESID 80 (Y): HA 3.982 3.982 4.046 -0.064 RESID 80 (Y): CA 61.965 61.965 61.934 0.032 RESID 80 (Y): CB 38.227 38.227 38.610 -0.383 RESID 80 (Y): H 7.716 7.716 8.279 -0.563 RESID 81 (V): N 117.864 117.864 118.623 -0.759 RESID 81 (V): HA 3.264 3.264 3.375 -0.111 RESID 81 (V): CA 66.719 66.719 66.258 0.461 RESID 81 (V): CB 32.032 32.032 31.700 0.332 RESID 81 (V): H 8.536 8.536 8.696 -0.160 RESID 82 (A): N 121.044 121.044 121.739 -0.695 RESID 82 (A): HA 3.931 3.931 3.896 0.035 RESID 82 (A): CA 55.130 55.130 55.486 -0.356 RESID 82 (A): CB 18.588 18.588 17.976 0.612 RESID 82 (A): H 8.420 8.420 7.975 0.445 RESID 83 (T): N 109.020 109.020 111.102 -2.082 RESID 83 (T): HA 4.081 4.081 4.091 -0.010 RESID 83 (T): CA 64.388 64.388 64.430 -0.042 RESID 83 (T): CB 69.529 69.529 68.729 0.800 RESID 83 (T): H 7.558 7.558 7.913 -0.355 RESID 84 (R): N 119.856 119.856 118.156 1.700 RESID 84 (R): HA 4.199 4.199 4.308 -0.109 RESID 84 (R): CA 56.279 56.279 57.368 -1.089 RESID 84 (R): CB 30.866 30.866 30.812 0.054 RESID 84 (R): H 7.368 7.368 7.377 -0.009 RESID 85 (S): N 114.607 114.607 113.649 0.958 RESID 85 (S): HA 4.301 4.301 4.407 -0.106 RESID 85 (S): CA 58.927 58.927 59.461 -0.534 RESID 85 (S): CB 63.778 63.778 63.766 0.012 RESID 85 (S): H 7.783 7.783 8.032 -0.249 RESID 86 (H): HA 4.608 4.608 4.469 0.139 RESID 86 (H): CA 56.102 56.102 56.689 -0.587 RESID 86 (H): CB 30.233 30.233 29.733 0.500 RESID 87 (H): N 125.453 125.453 125.080 0.373 RESID 87 (H): HA 4.421 4.421 4.387 0.034 RESID 87 (H): CA 57.381 57.381 57.113 0.268 RESID 87 (H): CB 30.430 30.430 30.476 -0.046 RESID 87 (H): H 8.102 8.102 8.854 -0.752 N HA C CA CB H RESID 4 (T): 4.556 -0.085 ----- 0.449 0.470 0.431 RESID 5 (E): 0.949 0.020 ----- -0.429 0.717 0.090 RESID 6 (A): 1.544 0.012 ----- 0.658 -0.105 0.517 RESID 7 (Q): 0.779 -0.031 ----- 0.468 0.282 0.021 RESID 8 (Y): 2.016 -0.084 ----- 0.544 -0.781 -0.141 RESID 9 (V): 0.817 -0.075 ----- 0.488 -0.417 -1.482 RESID 10 (A): -0.076 -0.056 ----- 0.430 -0.446 0.169 RESID 11 (P): ----- -0.150 ----- 0.981 0.213 ----- RESID 12 (T): 1.801 0.185 ----- 0.162 2.099 1.670 RESID 13 (N): -3.765 -0.026 ----- 0.109 -0.334 -0.286 RESID 14 (A): ----- 0.067 ----- 0.734 0.558 ----- RESID 15 (V): 1.911 0.416 ----- -0.799 0.253 -0.053 RESID 16 (E): -1.502 -0.289 ----- -0.228 1.885 0.572 RESID 17 (S): -1.692 -0.107 ----- 0.798 -0.155 0.547 RESID 18 (K): 3.158 0.238 ----- -1.987 -2.394 0.574 RESID 19 (L): -1.139 -0.065 ----- -0.082 0.792 1.046 RESID 20 (A): -0.707 0.143 ----- 0.945 -1.090 -0.154 RESID 21 (E): 0.544 -0.026 ----- 0.385 0.284 -0.127 RESID 22 (I): -0.054 -0.045 ----- 0.789 0.740 0.876 RESID 23 (W): 0.236 -0.188 ----- 1.222 0.652 1.212 RESID 24 (E): 0.092 0.110 ----- 0.639 0.027 1.033 RESID 25 (R): 1.594 0.055 ----- 0.350 0.326 0.075 RESID 26 (V): 2.441 -0.256 ----- 0.913 0.738 1.009 RESID 27 (L): -3.521 0.067 ----- -0.565 0.509 0.805 RESID 28 (G): 1.456 ----- ----- 0.918 ----- 0.075 RESID 29 (V): 0.472 -0.370 ----- 0.824 1.040 -0.512 RESID 30 (S): 1.200 -0.151 ----- -0.479 0.611 -0.141 RESID 31 (G): -0.561 ----- ----- 1.432 ----- -0.560 RESID 32 (I): -0.856 -0.355 ----- 3.102 1.196 0.301 RESID 33 (G): 1.303 ----- ----- 0.693 ----- 0.781 RESID 34 (I): -7.640 0.130 ----- 0.522 -0.410 0.079 RESID 35 (L): 3.747 0.067 ----- -0.329 0.326 0.432 RESID 36 (D): -1.253 -0.236 ----- 0.069 -0.866 -0.413 RESID 37 (N): -0.551 -0.009 ----- 0.069 0.322 0.355 RESID 38 (F): -1.661 -0.412 ----- -0.014 2.225 0.300 RESID 39 (F): -2.889 -0.754 ----- 0.063 -0.181 -0.528 RESID 40 (Q): -0.643 0.163 ----- -0.850 0.852 0.185 RESID 41 (I): -8.081 0.595 ----- 0.131 1.849 -0.462 RESID 42 (G): -0.726 ----- ----- -0.660 ----- -0.223 RESID 43 (G): -0.377 ----- ----- 1.223 ----- 0.455 RESID 44 (H): -6.864 -0.018 ----- 0.864 0.310 -0.911 RESID 45 (A): ----- 0.056 ----- 2.015 0.421 ----- RESID 46 (L): -0.688 0.371 ----- 0.084 -0.449 0.234 RESID 47 (K): 0.255 0.304 ----- -1.217 0.986 0.204 RESID 48 (A): 0.080 -0.009 ----- 0.112 0.237 0.362 RESID 49 (M): -0.344 0.153 ----- -0.656 -0.016 -0.251 RESID 50 (A): 1.438 0.272 ----- 0.116 0.349 -0.184 RESID 51 (V): -1.304 -0.167 ----- 0.455 0.210 0.183 RESID 52 (A): -0.260 0.098 ----- 0.813 0.058 0.369 RESID 53 (A): 0.947 0.255 ----- 0.388 -0.160 0.215 RESID 54 (Q): 0.334 0.038 ----- 0.407 -0.000 -0.002 RESID 55 (V): 0.575 -0.344 ----- 0.571 0.345 0.101 RESID 56 (H): 1.392 -0.493 ----- 1.873 0.269 -0.073 RESID 57 (R): 1.228 -0.285 ----- 0.655 0.178 -0.133 RESID 58 (E): -2.824 -0.252 ----- 0.210 0.306 -0.331 RESID 59 (Y): -4.445 0.138 ----- 0.191 2.127 0.075 RESID 60 (Q): 0.665 -0.815 ----- 0.718 -0.827 0.458 RESID 61 (V): -2.757 0.077 ----- -0.087 -0.077 -1.016 RESID 62 (E): -3.183 0.790 ----- -0.890 0.145 0.220 RESID 63 (L): -1.695 0.072 ----- 0.071 0.259 0.573 RESID 64 (P): ----- -0.021 ----- -0.024 -0.325 ----- RESID 65 (L): 2.796 -0.277 ----- 0.634 -0.681 0.200 RESID 66 (K): -5.102 -0.370 ----- 0.217 0.301 -0.003 RESID 67 (V): 0.066 -0.250 ----- 1.021 0.115 -0.302 RESID 68 (L): -2.551 0.054 ----- 0.256 1.103 -0.523 RESID 69 (F): -3.593 -0.462 ----- 0.204 -0.131 -0.416 RESID 70 (A): -2.583 0.742 ----- 0.863 0.287 0.220 RESID 71 (Q): 0.181 0.087 ----- 0.601 -0.920 -0.545 RESID 72 (P): ----- 0.278 ----- 1.118 0.180 ----- RESID 73 (T): -0.358 -0.075 ----- 0.114 -0.794 0.294 RESID 74 (I): 1.748 -0.266 ----- 2.055 0.814 0.868 RESID 75 (K): -1.680 -0.249 ----- 0.151 1.022 1.338 RESID 76 (A): -1.538 -0.063 ----- -0.011 1.214 -0.442 RESID 77 (L): 2.627 0.161 ----- -0.113 0.826 0.773 RESID 78 (A): -1.166 -0.103 ----- -0.331 1.357 0.813 RESID 79 (Q): 0.073 0.026 ----- 0.517 -0.305 -0.759 RESID 80 (Y): -0.971 -0.064 ----- 0.032 -0.383 -0.563 RESID 81 (V): -0.759 -0.111 ----- 0.461 0.332 -0.160 RESID 82 (A): -0.695 0.035 ----- -0.356 0.612 0.445 RESID 83 (T): -2.082 -0.010 ----- -0.042 0.800 -0.355 RESID 84 (R): 1.700 -0.109 ----- -1.089 0.054 -0.009 RESID 85 (S): 0.958 -0.106 ----- -0.534 0.012 -0.249 RESID 86 (H): ----- 0.139 ----- -0.587 0.500 ----- RESID 87 (H): 0.373 0.034 ----- 0.268 -0.046 -0.752 DATA CS_STAT_INFO N RMS: 2.372 ppm Count: 78 Average Difference: 0.475 +/- 2.339 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 90 Average Difference: 0.041 +/- 0.330 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: 0.803 ppm Count: 85 Average Difference: -0.305 +/- 0.748 ppm DATA CS_STAT_INFO CB RMS: 0.814 ppm Count: 80 Average Difference: -0.297 +/- 0.762 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 78 Average Difference: -0.109 +/- 0.563 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.123 0.037 RESID 3 (V): CA 63.130 63.130 62.063 1.067 RESID 3 (V): CB 32.605 32.605 32.748 -0.143 RESID 4 (T): N 117.074 117.074 115.776 1.298 RESID 4 (T): HA 4.454 4.454 4.467 -0.013 RESID 4 (T): CA 61.454 61.454 61.897 -0.443 RESID 4 (T): CB 70.203 70.203 69.984 0.219 RESID 4 (T): H 8.269 8.269 8.149 0.120 RESID 5 (E): N 122.628 122.628 122.268 0.360 RESID 5 (E): HA 4.305 4.305 4.485 -0.180 RESID 5 (E): CA 56.689 56.689 55.846 0.843 RESID 5 (E): CB 30.297 30.297 29.755 0.542 RESID 5 (E): H 8.465 8.465 8.604 -0.139 RESID 6 (A): N 124.915 124.915 122.194 2.721 RESID 6 (A): HA 4.301 4.301 4.207 0.094 RESID 6 (A): CA 52.392 52.392 52.935 -0.543 RESID 6 (A): CB 19.520 19.520 18.928 0.592 RESID 6 (A): H 8.333 8.333 7.917 0.416 RESID 7 (Q): N 120.476 120.476 118.314 2.162 RESID 7 (Q): HA 4.275 4.275 4.270 0.005 RESID 7 (Q): CA 55.512 55.512 55.824 -0.312 RESID 7 (Q): CB 29.495 29.495 29.140 0.355 RESID 7 (Q): H 8.340 8.340 7.637 0.703 RESID 8 (Y): N 124.499 124.499 126.080 -1.581 RESID 8 (Y): HA 4.386 4.386 4.334 0.052 RESID 8 (Y): CA 60.233 60.233 59.142 1.091 RESID 8 (Y): CB 38.173 38.173 38.666 -0.493 RESID 8 (Y): H 8.506 8.506 8.477 0.029 RESID 9 (V): N 130.011 130.011 129.493 0.518 RESID 9 (V): HA 3.748 3.748 3.886 -0.138 RESID 9 (V): CA 61.317 61.317 61.043 0.274 RESID 9 (V): CB 34.738 34.738 34.587 0.151 RESID 9 (V): H 6.756 6.756 8.004 -1.248 RESID 10 (A): N 130.264 130.264 129.728 0.536 RESID 10 (A): HA 4.172 4.172 4.158 0.014 RESID 10 (A): CA 50.602 50.602 50.501 0.101 RESID 10 (A): CB 17.676 17.676 18.228 -0.552 RESID 10 (A): H 8.125 8.125 8.053 0.072 RESID 11 (P): HA 4.186 4.186 4.318 -0.132 RESID 11 (P): CA 63.808 63.808 63.139 0.669 RESID 11 (P): CB 32.674 32.674 32.127 0.548 RESID 12 (T): N 113.591 113.591 112.026 1.565 RESID 12 (T): HA 4.469 4.469 4.372 0.097 RESID 12 (T): CA 61.950 61.950 61.661 0.289 RESID 12 (T): CB 71.622 71.622 70.202 1.420 RESID 12 (T): H 9.701 9.701 8.773 0.928 RESID 13 (N): N 116.088 116.088 121.131 -5.043 RESID 13 (N): HA 4.771 4.771 4.837 -0.066 RESID 13 (N): CA 51.947 51.947 52.409 -0.462 RESID 13 (N): CB 39.736 39.736 40.539 -0.803 RESID 13 (N): H 7.423 7.423 8.031 -0.608 RESID 14 (A): HA 4.136 4.136 4.027 0.109 RESID 14 (A): CA 55.484 55.484 54.915 0.569 RESID 14 (A): CB 19.020 19.020 18.494 0.526 RESID 15 (V): N 120.332 120.332 118.738 1.594 RESID 15 (V): HA 4.191 4.191 3.832 0.359 RESID 15 (V): CA 65.158 65.158 65.163 -0.005 RESID 15 (V): CB 31.513 31.513 31.548 -0.035 RESID 15 (V): H 7.938 7.938 7.973 -0.035 RESID 16 (E): N 118.751 118.751 120.857 -2.106 RESID 16 (E): HA 3.550 3.550 3.804 -0.254 RESID 16 (E): CA 59.495 59.495 59.764 -0.269 RESID 16 (E): CB 30.851 30.851 28.895 1.956 RESID 16 (E): H 8.470 8.470 7.784 0.686 RESID 17 (S): N 112.637 112.637 114.550 -1.913 RESID 17 (S): HA 3.968 3.968 3.994 -0.026 RESID 17 (S): CA 62.523 62.523 62.247 0.276 RESID 17 (S): CB 62.669 62.669 62.982 -0.313 RESID 17 (S): H 8.386 8.386 7.930 0.456 RESID 18 (K): N 124.394 124.394 120.917 3.477 RESID 18 (K): HA 4.287 4.287 4.310 -0.023 RESID 18 (K): CA 57.421 57.421 58.961 -1.540 RESID 18 (K): CB 30.018 30.018 32.106 -2.088 RESID 18 (K): H 8.104 8.104 7.432 0.672 RESID 19 (L): N 118.589 118.589 119.842 -1.253 RESID 19 (L): HA 4.027 4.027 4.155 -0.128 RESID 19 (L): CA 58.178 58.178 58.179 -0.001 RESID 19 (L): CB 42.135 42.135 41.404 0.731 RESID 19 (L): H 8.742 8.742 7.834 0.908 RESID 20 (A): N 121.037 121.037 120.990 0.047 RESID 20 (A): HA 3.775 3.775 3.625 0.150 RESID 20 (A): CA 56.194 56.194 55.043 1.151 RESID 20 (A): CB 16.862 16.862 18.191 -1.329 RESID 20 (A): H 8.199 8.199 8.359 -0.160 RESID 21 (E): N 118.948 118.948 118.559 0.389 RESID 21 (E): HA 4.129 4.129 4.097 0.032 RESID 21 (E): CA 59.788 59.788 58.896 0.892 RESID 21 (E): CB 29.887 29.887 29.500 0.387 RESID 21 (E): H 7.716 7.716 7.746 -0.030 RESID 22 (I): N 120.355 120.355 120.950 -0.595 RESID 22 (I): HA 3.780 3.780 3.809 -0.029 RESID 22 (I): CA 65.850 65.850 65.073 0.777 RESID 22 (I): CB 38.677 38.677 37.925 0.752 RESID 22 (I): H 8.409 8.409 7.448 0.961 RESID 23 (W): N 120.272 120.272 119.181 1.091 RESID 23 (W): HA 4.191 4.191 4.380 -0.189 RESID 23 (W): CA 61.819 61.819 60.789 1.030 RESID 23 (W): CB 29.177 29.177 28.517 0.660 RESID 23 (W): H 9.551 9.551 8.525 1.026 RESID 24 (E): N 119.281 119.281 119.246 0.035 RESID 24 (E): HA 4.210 4.210 4.075 0.135 RESID 24 (E): CA 60.695 60.695 60.248 0.447 RESID 24 (E): CB 29.397 29.397 29.240 0.157 RESID 24 (E): H 9.039 9.039 7.938 1.101 RESID 25 (R): N 119.408 119.408 117.018 2.390 RESID 25 (R): HA 4.205 4.205 4.169 0.036 RESID 25 (R): CA 59.015 59.015 58.562 0.452 RESID 25 (R): CB 30.246 30.246 29.856 0.390 RESID 25 (R): H 8.060 8.060 8.026 0.034 RESID 26 (V): N 119.220 119.220 117.929 1.291 RESID 26 (V): HA 3.782 3.782 4.024 -0.242 RESID 26 (V): CA 65.845 65.845 64.994 0.851 RESID 26 (V): CB 32.717 32.717 32.550 0.167 RESID 26 (V): H 8.475 8.475 7.358 1.117 RESID 27 (L): N 116.095 116.095 117.024 -0.929 RESID 27 (L): HA 4.018 4.018 4.063 -0.045 RESID 27 (L): CA 55.757 55.757 55.965 -0.208 RESID 27 (L): CB 42.504 42.504 42.310 0.194 RESID 27 (L): H 9.005 9.005 8.479 0.526 RESID 28 (G): N 108.722 108.722 107.581 1.141 RESID 28 (G): CA 46.721 46.721 45.820 0.901 RESID 28 (G): H 8.056 8.056 8.129 -0.073 RESID 29 (V): N 115.103 115.103 117.676 -2.573 RESID 29 (V): HA 4.457 4.457 4.516 -0.059 RESID 29 (V): CA 59.845 59.845 59.787 0.058 RESID 29 (V): CB 35.477 35.477 34.561 0.916 RESID 29 (V): H 7.044 7.044 7.538 -0.494 RESID 30 (S): N 115.417 115.417 114.905 0.512 RESID 30 (S): HA 4.683 4.683 4.875 -0.192 RESID 30 (S): CA 56.970 56.970 57.690 -0.720 RESID 30 (S): CB 65.294 65.294 64.618 0.676 RESID 30 (S): H 8.151 8.151 8.246 -0.095 RESID 31 (G): N 112.008 112.008 115.255 -3.247 RESID 31 (G): CA 46.545 46.545 45.216 1.329 RESID 31 (G): H 8.573 8.573 8.950 -0.377 RESID 32 (I): N 121.204 121.204 121.885 -0.681 RESID 32 (I): HA 3.898 3.898 4.301 -0.403 RESID 32 (I): CA 63.126 63.126 59.464 3.662 RESID 32 (I): CB 38.993 38.993 37.249 1.744 RESID 32 (I): H 8.241 8.241 8.138 0.103 RESID 33 (G): N 115.038 115.038 114.734 0.304 RESID 33 (G): CA 44.330 44.330 43.498 0.832 RESID 33 (G): H 8.760 8.760 8.539 0.221 RESID 34 (I): N 110.067 110.067 119.523 -9.456 RESID 34 (I): HA 4.017 4.017 3.818 0.199 RESID 34 (I): CA 64.500 64.500 64.296 0.204 RESID 34 (I): CB 37.731 37.731 37.757 -0.026 RESID 34 (I): H 8.566 8.566 8.422 0.144 RESID 35 (L): N 117.052 117.052 113.434 3.618 RESID 35 (L): HA 4.692 4.692 4.598 0.094 RESID 35 (L): CA 53.247 53.247 53.630 -0.383 RESID 35 (L): CB 42.094 42.094 41.391 0.703 RESID 35 (L): H 8.191 8.191 7.743 0.448 RESID 36 (D): N 121.535 121.535 123.027 -1.492 RESID 36 (D): HA 4.387 4.387 4.614 -0.227 RESID 36 (D): CA 55.244 55.244 55.498 -0.254 RESID 36 (D): CB 41.170 41.170 42.073 -0.903 RESID 36 (D): H 7.098 7.098 7.525 -0.427 RESID 37 (N): N 123.266 123.266 123.402 -0.136 RESID 37 (N): HA 4.954 4.954 5.216 -0.262 RESID 37 (N): CA 53.319 53.319 53.832 -0.513 RESID 37 (N): CB 39.610 39.610 39.481 0.129 RESID 37 (N): H 9.116 9.116 8.706 0.410 RESID 38 (F): N 126.469 126.469 127.303 -0.834 RESID 38 (F): HA 3.393 3.393 3.689 -0.296 RESID 38 (F): CA 61.965 61.965 62.489 -0.524 RESID 38 (F): CB 40.851 40.851 38.649 2.202 RESID 38 (F): H 9.344 9.344 8.947 0.397 RESID 39 (F): N 112.189 112.189 114.089 -1.900 RESID 39 (F): HA 3.933 3.933 4.301 -0.368 RESID 39 (F): CA 59.682 59.682 60.463 -0.781 RESID 39 (F): CB 38.040 38.040 38.252 -0.212 RESID 39 (F): H 8.052 8.052 8.146 -0.094 RESID 40 (Q): N 119.928 119.928 120.591 -0.663 RESID 40 (Q): HA 4.392 4.392 4.173 0.219 RESID 40 (Q): CA 57.191 57.191 58.017 -0.826 RESID 40 (Q): CB 29.466 29.466 27.881 1.585 RESID 40 (Q): H 8.297 8.297 7.892 0.405 RESID 41 (I): N 110.997 110.997 117.812 -6.815 RESID 41 (I): HA 4.493 4.493 3.920 0.573 RESID 41 (I): CA 61.348 61.348 62.241 -0.893 RESID 41 (I): CB 37.882 37.882 38.118 -0.236 RESID 41 (I): H 7.133 7.133 7.699 -0.566 RESID 42 (G): N 106.355 106.355 106.423 -0.068 RESID 42 (G): CA 44.679 44.679 44.662 0.017 RESID 42 (G): H 7.433 7.433 7.587 -0.154 RESID 43 (G): N 107.808 107.808 108.463 -0.655 RESID 43 (G): CA 45.389 45.389 44.304 1.085 RESID 43 (G): H 7.826 7.826 7.346 0.479 RESID 44 (H): N 112.337 112.337 116.861 -4.524 RESID 44 (H): HA 4.979 4.979 4.983 -0.004 RESID 44 (H): CA 54.773 54.773 55.027 -0.254 RESID 44 (H): CB 31.867 31.867 30.652 1.215 RESID 44 (H): H 6.369 6.369 7.758 -1.389 RESID 45 (A): HA 4.264 4.264 4.218 0.046 RESID 45 (A): CA 57.581 57.581 55.504 2.077 RESID 45 (A): CB 18.718 18.718 18.315 0.403 RESID 46 (L): N 117.791 117.791 118.015 -0.224 RESID 46 (L): HA 4.420 4.420 4.147 0.273 RESID 46 (L): CA 58.559 58.559 57.868 0.691 RESID 46 (L): CB 41.652 41.652 41.295 0.357 RESID 46 (L): H 8.807 8.807 8.334 0.473 RESID 47 (K): N 118.822 118.822 118.172 0.650 RESID 47 (K): HA 4.200 4.200 3.929 0.271 RESID 47 (K): CA 58.352 58.352 58.535 -0.183 RESID 47 (K): CB 32.994 32.994 31.469 1.525 RESID 47 (K): H 7.589 7.589 7.225 0.364 RESID 48 (A): N 122.769 122.769 122.820 -0.051 RESID 48 (A): HA 3.575 3.575 3.579 -0.004 RESID 48 (A): CA 55.102 55.102 55.094 0.008 RESID 48 (A): CB 18.239 18.239 18.048 0.191 RESID 48 (A): H 8.736 8.736 8.289 0.447 RESID 49 (M): N 116.936 116.936 117.061 -0.125 RESID 49 (M): HA 4.169 4.169 4.070 0.099 RESID 49 (M): CA 58.869 58.869 58.136 0.733 RESID 49 (M): CB 32.511 32.511 31.854 0.657 RESID 49 (M): H 8.000 8.000 7.727 0.273 RESID 50 (A): N 123.686 123.686 122.011 1.675 RESID 50 (A): HA 4.401 4.401 4.078 0.323 RESID 50 (A): CA 55.265 55.265 55.189 0.076 RESID 50 (A): CB 18.320 18.320 18.123 0.196 RESID 50 (A): H 7.389 7.389 7.736 -0.347 RESID 51 (V): N 118.885 118.885 119.255 -0.370 RESID 51 (V): HA 3.437 3.437 3.613 -0.176 RESID 51 (V): CA 66.975 66.975 66.539 0.436 RESID 51 (V): CB 31.268 31.268 31.256 0.012 RESID 51 (V): H 7.981 7.981 7.772 0.209 RESID 52 (A): N 121.555 121.555 122.065 -0.510 RESID 52 (A): HA 3.990 3.990 3.823 0.167 RESID 52 (A): CA 56.056 56.056 55.068 0.988 RESID 52 (A): CB 18.099 18.099 17.954 0.145 RESID 52 (A): H 8.499 8.499 7.927 0.572 RESID 53 (A): N 121.958 121.958 120.807 1.151 RESID 53 (A): HA 4.346 4.346 3.914 0.432 RESID 53 (A): CA 55.454 55.454 55.030 0.424 RESID 53 (A): CB 18.079 18.079 18.310 -0.231 RESID 53 (A): H 8.238 8.238 8.052 0.186 RESID 54 (Q): N 118.520 118.520 117.903 0.617 RESID 54 (Q): HA 4.157 4.157 4.142 0.015 RESID 54 (Q): CA 59.303 59.303 58.472 0.831 RESID 54 (Q): CB 28.684 28.684 28.968 -0.284 RESID 54 (Q): H 7.914 7.914 7.695 0.219 RESID 55 (V): N 121.643 121.643 121.343 0.300 RESID 55 (V): HA 3.673 3.673 3.866 -0.193 RESID 55 (V): CA 67.521 67.521 67.116 0.405 RESID 55 (V): CB 31.569 31.569 31.420 0.149 RESID 55 (V): H 8.915 8.915 8.387 0.528 RESID 56 (H): N 120.993 120.993 119.564 1.429 RESID 56 (H): HA 4.314 4.314 4.701 -0.387 RESID 56 (H): CA 60.994 60.994 58.925 2.069 RESID 56 (H): CB 30.226 30.226 29.953 0.273 RESID 56 (H): H 8.328 8.328 8.534 -0.206 RESID 57 (R): N 119.241 119.241 117.884 1.357 RESID 57 (R): HA 3.963 3.963 4.258 -0.295 RESID 57 (R): CA 59.269 59.269 58.567 0.702 RESID 57 (R): CB 30.220 30.220 29.913 0.307 RESID 57 (R): H 7.849 7.849 7.738 0.111 RESID 58 (E): N 116.079 116.079 118.887 -2.808 RESID 58 (E): HA 3.944 3.944 4.260 -0.316 RESID 58 (E): CA 58.351 58.351 58.464 -0.113 RESID 58 (E): CB 30.571 30.571 30.688 -0.117 RESID 58 (E): H 7.874 7.874 8.110 -0.236 RESID 59 (Y): N 112.274 112.274 116.507 -4.233 RESID 59 (Y): HA 4.686 4.686 4.497 0.189 RESID 59 (Y): CA 58.616 58.616 58.517 0.099 RESID 59 (Y): CB 40.589 40.589 38.250 2.339 RESID 59 (Y): H 8.303 8.303 8.442 -0.139 RESID 60 (Q): N 115.629 115.629 114.958 0.671 RESID 60 (Q): HA 3.481 3.481 4.271 -0.790 RESID 60 (Q): CA 57.418 57.418 56.693 0.725 RESID 60 (Q): CB 25.628 25.628 26.944 -1.316 RESID 60 (Q): H 8.382 8.382 7.828 0.554 RESID 61 (V): N 114.547 114.547 117.223 -2.676 RESID 61 (V): HA 4.347 4.347 4.181 0.166 RESID 61 (V): CA 60.118 60.118 59.935 0.183 RESID 61 (V): CB 35.547 35.547 35.219 0.328 RESID 61 (V): H 6.532 6.532 7.889 -1.357 RESID 62 (E): N 125.938 125.938 128.146 -2.208 RESID 62 (E): HA 4.270 4.270 3.261 1.009 RESID 62 (E): CA 55.857 55.857 56.627 -0.770 RESID 62 (E): CB 30.334 30.334 29.489 0.845 RESID 62 (E): H 8.741 8.741 8.345 0.396 RESID 63 (L): N 127.837 127.837 129.974 -2.137 RESID 63 (L): HA 4.845 4.845 4.676 0.169 RESID 63 (L): CA 50.751 50.751 50.871 -0.120 RESID 63 (L): CB 43.313 43.313 42.947 0.366 RESID 63 (L): H 8.939 8.939 8.135 0.804 RESID 64 (P): HA 4.446 4.446 4.468 -0.022 RESID 64 (P): CA 62.060 62.060 61.541 0.519 RESID 64 (P): CB 32.346 32.346 33.005 -0.659 RESID 65 (L): N 126.325 126.325 122.483 3.842 RESID 65 (L): HA 3.772 3.772 3.939 -0.167 RESID 65 (L): CA 58.426 58.426 57.744 0.682 RESID 65 (L): CB 40.688 40.688 41.586 -0.898 RESID 65 (L): H 8.746 8.746 8.883 -0.137 RESID 66 (K): N 114.157 114.157 118.860 -4.703 RESID 66 (K): HA 3.999 3.999 4.464 -0.465 RESID 66 (K): CA 59.383 59.383 59.003 0.380 RESID 66 (K): CB 32.166 32.166 31.645 0.521 RESID 66 (K): H 8.551 8.551 8.576 -0.025 RESID 67 (V): N 119.827 119.827 120.027 -0.200 RESID 67 (V): HA 3.611 3.611 3.672 -0.061 RESID 67 (V): CA 65.655 65.655 65.109 0.546 RESID 67 (V): CB 31.425 31.425 31.184 0.241 RESID 67 (V): H 7.190 7.190 7.831 -0.641 RESID 68 (L): N 120.867 120.867 122.487 -1.620 RESID 68 (L): HA 3.922 3.922 3.860 0.062 RESID 68 (L): CA 58.322 58.322 58.132 0.190 RESID 68 (L): CB 41.911 41.911 41.059 0.852 RESID 68 (L): H 6.936 6.936 7.415 -0.479 RESID 69 (F): N 112.682 112.682 116.421 -3.739 RESID 69 (F): HA 4.265 4.265 4.724 -0.459 RESID 69 (F): CA 60.265 60.265 59.928 0.337 RESID 69 (F): CB 38.725 38.725 38.709 0.015 RESID 69 (F): H 8.201 8.201 8.694 -0.493 RESID 70 (A): N 118.803 118.803 122.022 -3.219 RESID 70 (A): HA 4.302 4.302 3.474 0.828 RESID 70 (A): CA 54.025 54.025 53.389 0.636 RESID 70 (A): CB 19.656 19.656 19.155 0.501 RESID 70 (A): H 7.448 7.448 7.166 0.282 RESID 71 (Q): N 116.280 116.280 115.214 1.066 RESID 71 (Q): HA 4.848 4.848 4.740 0.108 RESID 71 (Q): CA 53.120 53.120 52.459 0.661 RESID 71 (Q): CB 29.026 29.026 30.002 -0.976 RESID 71 (Q): H 7.561 7.561 8.025 -0.464 RESID 72 (P): HA 4.989 4.989 4.734 0.255 RESID 72 (P): CA 64.307 64.307 62.930 1.377 RESID 72 (P): CB 30.240 30.240 30.365 -0.125 RESID 73 (T): N 109.972 109.972 112.457 -2.485 RESID 73 (T): HA 5.198 5.198 5.282 -0.084 RESID 73 (T): CA 59.292 59.292 59.698 -0.406 RESID 73 (T): CB 72.314 72.314 72.905 -0.591 RESID 73 (T): H 8.303 8.303 8.034 0.269 RESID 74 (I): N 125.105 125.105 123.639 1.466 RESID 74 (I): HA 3.061 3.061 3.350 -0.289 RESID 74 (I): CA 66.019 66.019 64.338 1.681 RESID 74 (I): CB 37.443 37.443 36.828 0.615 RESID 74 (I): H 9.908 9.908 8.914 0.994 RESID 75 (K): N 119.445 119.445 121.113 -1.668 RESID 75 (K): HA 3.797 3.797 3.831 -0.034 RESID 75 (K): CA 60.205 60.205 60.269 -0.064 RESID 75 (K): CB 33.098 33.098 32.094 1.004 RESID 75 (K): H 9.024 9.024 8.001 1.023 RESID 76 (A): N 119.581 119.581 121.087 -1.506 RESID 76 (A): HA 4.216 4.216 4.374 -0.158 RESID 76 (A): CA 54.809 54.809 54.789 0.019 RESID 76 (A): CB 19.422 19.422 18.182 1.240 RESID 76 (A): H 7.621 7.621 8.295 -0.674 RESID 77 (L): N 121.833 121.833 118.975 2.858 RESID 77 (L): HA 4.097 4.097 4.020 0.077 RESID 77 (L): CA 57.612 57.612 57.500 0.112 RESID 77 (L): CB 42.192 42.192 41.455 0.737 RESID 77 (L): H 8.915 8.915 7.978 0.937 RESID 78 (A): N 120.481 120.481 122.563 -2.082 RESID 78 (A): HA 3.751 3.751 3.913 -0.162 RESID 78 (A): CA 55.117 55.117 55.591 -0.474 RESID 78 (A): CB 19.603 19.603 18.284 1.319 RESID 78 (A): H 9.393 9.393 8.655 0.737 RESID 79 (Q): N 117.799 117.799 117.589 0.210 RESID 79 (Q): HA 4.069 4.069 3.995 0.074 RESID 79 (Q): CA 58.790 58.790 58.528 0.262 RESID 79 (Q): CB 28.256 28.256 28.539 -0.283 RESID 79 (Q): H 7.179 7.179 8.450 -1.271 RESID 80 (Y): N 121.754 121.754 122.376 -0.622 RESID 80 (Y): HA 3.982 3.982 4.090 -0.108 RESID 80 (Y): CA 61.965 61.965 61.611 0.354 RESID 80 (Y): CB 38.227 38.227 38.728 -0.501 RESID 80 (Y): H 7.716 7.716 7.964 -0.248 RESID 81 (V): N 117.864 117.864 119.070 -1.206 RESID 81 (V): HA 3.264 3.264 3.496 -0.232 RESID 81 (V): CA 66.719 66.719 65.811 0.908 RESID 81 (V): CB 32.032 32.032 31.477 0.555 RESID 81 (V): H 8.536 8.536 8.545 -0.009 RESID 82 (A): N 121.044 121.044 122.387 -1.343 RESID 82 (A): HA 3.931 3.931 3.870 0.061 RESID 82 (A): CA 55.130 55.130 55.658 -0.528 RESID 82 (A): CB 18.588 18.588 18.055 0.533 RESID 82 (A): H 8.420 8.420 8.354 0.066 RESID 83 (T): N 109.020 109.020 110.668 -1.648 RESID 83 (T): HA 4.081 4.081 3.194 0.887 RESID 83 (T): CA 64.388 64.388 64.162 0.226 RESID 83 (T): CB 69.529 69.529 68.589 0.940 RESID 83 (T): H 7.558 7.558 7.526 0.032 RESID 84 (R): N 119.856 119.856 118.352 1.504 RESID 84 (R): HA 4.199 4.199 4.061 0.138 RESID 84 (R): CA 56.279 56.279 58.023 -1.744 RESID 84 (R): CB 30.866 30.866 30.278 0.588 RESID 84 (R): H 7.368 7.368 7.237 0.131 RESID 85 (S): N 114.607 114.607 113.529 1.078 RESID 85 (S): HA 4.301 4.301 4.288 0.013 RESID 85 (S): CA 58.927 58.927 61.125 -2.198 RESID 85 (S): CB 63.778 63.778 63.838 -0.060 RESID 85 (S): H 7.783 7.783 7.843 -0.060 RESID 86 (H): HA 4.608 4.608 3.986 0.622 RESID 86 (H): CA 56.102 56.102 55.999 0.103 RESID 86 (H): CB 30.233 30.233 28.888 1.345 RESID 87 (H): N 125.453 125.453 120.067 5.386 RESID 87 (H): HA 4.421 4.421 4.578 -0.157 RESID 87 (H): CA 57.381 57.381 53.551 3.830 RESID 87 (H): CB 30.430 30.430 29.742 0.688 RESID 87 (H): H 8.102 8.102 7.485 0.617 N HA C CA CB H RESID 4 (T): 1.298 -0.013 ----- -0.443 0.219 0.120 RESID 5 (E): 0.360 -0.180 ----- 0.843 0.542 -0.139 RESID 6 (A): 2.721 0.094 ----- -0.543 0.592 0.416 RESID 7 (Q): 2.162 0.005 ----- -0.312 0.355 0.703 RESID 8 (Y): -1.581 0.052 ----- 1.091 -0.493 0.029 RESID 9 (V): 0.518 -0.138 ----- 0.274 0.151 -1.248 RESID 10 (A): 0.536 0.014 ----- 0.101 -0.552 0.072 RESID 11 (P): ----- -0.132 ----- 0.669 0.548 ----- RESID 12 (T): 1.565 0.097 ----- 0.289 1.420 0.928 RESID 13 (N): -5.043 -0.066 ----- -0.462 -0.803 -0.608 RESID 14 (A): ----- 0.109 ----- 0.569 0.526 ----- RESID 15 (V): 1.594 0.359 ----- -0.005 -0.035 -0.035 RESID 16 (E): -2.106 -0.254 ----- -0.269 1.956 0.686 RESID 17 (S): -1.913 -0.026 ----- 0.276 -0.313 0.456 RESID 18 (K): 3.477 -0.023 ----- -1.540 -2.088 0.672 RESID 19 (L): -1.253 -0.128 ----- -0.001 0.731 0.908 RESID 20 (A): 0.047 0.150 ----- 1.151 -1.329 -0.160 RESID 21 (E): 0.389 0.032 ----- 0.892 0.387 -0.030 RESID 22 (I): -0.595 -0.029 ----- 0.777 0.752 0.961 RESID 23 (W): 1.091 -0.189 ----- 1.030 0.660 1.026 RESID 24 (E): 0.035 0.135 ----- 0.447 0.157 1.101 RESID 25 (R): 2.390 0.036 ----- 0.452 0.390 0.034 RESID 26 (V): 1.291 -0.242 ----- 0.851 0.167 1.117 RESID 27 (L): -0.929 -0.045 ----- -0.208 0.194 0.526 RESID 28 (G): 1.141 ----- ----- 0.901 ----- -0.073 RESID 29 (V): -2.573 -0.059 ----- 0.058 0.916 -0.494 RESID 30 (S): 0.512 -0.192 ----- -0.720 0.676 -0.095 RESID 31 (G): -3.247 ----- ----- 1.329 ----- -0.377 RESID 32 (I): -0.681 -0.403 ----- 3.662 1.744 0.103 RESID 33 (G): 0.304 ----- ----- 0.832 ----- 0.221 RESID 34 (I): -9.456 0.199 ----- 0.204 -0.026 0.144 RESID 35 (L): 3.618 0.094 ----- -0.383 0.703 0.448 RESID 36 (D): -1.492 -0.227 ----- -0.254 -0.903 -0.427 RESID 37 (N): -0.136 -0.262 ----- -0.513 0.129 0.410 RESID 38 (F): -0.834 -0.296 ----- -0.524 2.202 0.397 RESID 39 (F): -1.900 -0.368 ----- -0.781 -0.212 -0.094 RESID 40 (Q): -0.663 0.219 ----- -0.826 1.585 0.405 RESID 41 (I): -6.815 0.573 ----- -0.893 -0.236 -0.566 RESID 42 (G): -0.068 ----- ----- 0.017 ----- -0.154 RESID 43 (G): -0.655 ----- ----- 1.085 ----- 0.479 RESID 44 (H): -4.524 -0.004 ----- -0.254 1.215 -1.389 RESID 45 (A): ----- 0.046 ----- 2.077 0.403 ----- RESID 46 (L): -0.224 0.273 ----- 0.691 0.357 0.473 RESID 47 (K): 0.650 0.271 ----- -0.183 1.525 0.364 RESID 48 (A): -0.051 -0.004 ----- 0.008 0.191 0.447 RESID 49 (M): -0.125 0.099 ----- 0.733 0.657 0.273 RESID 50 (A): 1.675 0.323 ----- 0.076 0.196 -0.347 RESID 51 (V): -0.370 -0.176 ----- 0.436 0.012 0.209 RESID 52 (A): -0.510 0.167 ----- 0.988 0.145 0.572 RESID 53 (A): 1.151 0.432 ----- 0.424 -0.231 0.186 RESID 54 (Q): 0.617 0.015 ----- 0.831 -0.284 0.219 RESID 55 (V): 0.300 -0.193 ----- 0.405 0.149 0.528 RESID 56 (H): 1.429 -0.387 ----- 2.069 0.273 -0.206 RESID 57 (R): 1.357 -0.295 ----- 0.702 0.307 0.111 RESID 58 (E): -2.808 -0.316 ----- -0.113 -0.117 -0.236 RESID 59 (Y): -4.233 0.189 ----- 0.099 2.339 -0.139 RESID 60 (Q): 0.671 -0.790 ----- 0.725 -1.316 0.554 RESID 61 (V): -2.676 0.166 ----- 0.183 0.328 -1.357 RESID 62 (E): -2.208 1.009 ----- -0.770 0.845 0.396 RESID 63 (L): -2.137 0.169 ----- -0.120 0.366 0.804 RESID 64 (P): ----- -0.022 ----- 0.519 -0.659 ----- RESID 65 (L): 3.842 -0.167 ----- 0.682 -0.898 -0.137 RESID 66 (K): -4.703 -0.465 ----- 0.380 0.521 -0.025 RESID 67 (V): -0.200 -0.061 ----- 0.546 0.241 -0.641 RESID 68 (L): -1.620 0.062 ----- 0.190 0.852 -0.479 RESID 69 (F): -3.739 -0.459 ----- 0.337 0.015 -0.493 RESID 70 (A): -3.219 0.828 ----- 0.636 0.501 0.282 RESID 71 (Q): 1.066 0.108 ----- 0.661 -0.976 -0.464 RESID 72 (P): ----- 0.255 ----- 1.377 -0.125 ----- RESID 73 (T): -2.485 -0.084 ----- -0.406 -0.591 0.269 RESID 74 (I): 1.466 -0.289 ----- 1.681 0.615 0.994 RESID 75 (K): -1.668 -0.034 ----- -0.064 1.004 1.023 RESID 76 (A): -1.506 -0.158 ----- 0.019 1.240 -0.674 RESID 77 (L): 2.858 0.077 ----- 0.112 0.737 0.937 RESID 78 (A): -2.082 -0.162 ----- -0.474 1.319 0.737 RESID 79 (Q): 0.210 0.074 ----- 0.262 -0.283 -1.271 RESID 80 (Y): -0.622 -0.108 ----- 0.354 -0.501 -0.248 RESID 81 (V): -1.206 -0.232 ----- 0.908 0.555 -0.009 RESID 82 (A): -1.343 0.061 ----- -0.528 0.533 0.066 RESID 83 (T): -1.648 0.887 ----- 0.226 0.940 0.032 RESID 84 (R): 1.504 0.138 ----- -1.744 0.588 0.131 RESID 85 (S): 1.078 0.013 ----- -2.198 -0.060 -0.060 RESID 86 (H): ----- 0.622 ----- 0.103 1.345 ----- RESID 87 (H): 5.386 -0.157 ----- 3.830 0.688 0.617 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 78 Average Difference: 0.481 +/- 2.388 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 90 Average Difference: 0.016 +/- 0.360 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: 0.960 ppm Count: 85 Average Difference: -0.313 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 80 Average Difference: -0.319 +/- 0.781 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 78 Average Difference: -0.127 +/- 0.566 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 4.160 4.160 4.128 0.032 RESID 3 (V): CA 63.130 63.130 62.455 0.675 RESID 3 (V): CB 32.605 32.605 32.465 0.140 RESID 4 (T): N 117.074 117.074 119.322 -2.248 RESID 4 (T): HA 4.454 4.454 4.502 -0.048 RESID 4 (T): CA 61.454 61.454 62.216 -0.762 RESID 4 (T): CB 70.203 70.203 70.037 0.166 RESID 4 (T): H 8.269 8.269 8.305 -0.036 RESID 5 (E): N 122.628 122.628 125.427 -2.799 RESID 5 (E): HA 4.305 4.305 4.439 -0.134 RESID 5 (E): CA 56.689 56.689 56.231 0.458 RESID 5 (E): CB 30.297 30.297 29.671 0.626 RESID 5 (E): H 8.465 8.465 8.717 -0.252 RESID 6 (A): N 124.915 124.915 123.072 1.843 RESID 6 (A): HA 4.301 4.301 4.303 -0.002 RESID 6 (A): CA 52.392 52.392 51.872 0.520 RESID 6 (A): CB 19.520 19.520 19.768 -0.248 RESID 6 (A): H 8.333 8.333 7.786 0.547 RESID 7 (Q): N 120.476 120.476 119.618 0.858 RESID 7 (Q): HA 4.275 4.275 4.563 -0.288 RESID 7 (Q): CA 55.512 55.512 54.387 1.125 RESID 7 (Q): CB 29.495 29.495 30.697 -1.202 RESID 7 (Q): H 8.340 8.340 8.369 -0.029 RESID 8 (Y): N 124.499 124.499 123.471 1.028 RESID 8 (Y): HA 4.386 4.386 4.391 -0.005 RESID 8 (Y): CA 60.233 60.233 59.081 1.152 RESID 8 (Y): CB 38.173 38.173 38.763 -0.590 RESID 8 (Y): H 8.506 8.506 8.257 0.249 RESID 9 (V): N 130.011 130.011 128.477 1.534 RESID 9 (V): HA 3.748 3.748 3.774 -0.026 RESID 9 (V): CA 61.317 61.317 61.181 0.136 RESID 9 (V): CB 34.738 34.738 34.483 0.255 RESID 9 (V): H 6.756 6.756 8.331 -1.575 RESID 10 (A): N 130.264 130.264 129.680 0.584 RESID 10 (A): HA 4.172 4.172 4.780 -0.608 RESID 10 (A): CA 50.602 50.602 50.697 -0.095 RESID 10 (A): CB 17.676 17.676 18.494 -0.818 RESID 10 (A): H 8.125 8.125 7.995 0.130 RESID 11 (P): HA 4.186 4.186 4.267 -0.081 RESID 11 (P): CA 63.808 63.808 62.959 0.849 RESID 11 (P): CB 32.674 32.674 32.219 0.455 RESID 12 (T): N 113.591 113.591 115.544 -1.953 RESID 12 (T): HA 4.469 4.469 4.461 0.008 RESID 12 (T): CA 61.950 61.950 61.414 0.536 RESID 12 (T): CB 71.622 71.622 69.795 1.827 RESID 12 (T): H 9.701 9.701 9.019 0.682 RESID 13 (N): N 116.088 116.088 120.215 -4.127 RESID 13 (N): HA 4.771 4.771 4.869 -0.098 RESID 13 (N): CA 51.947 51.947 52.198 -0.251 RESID 13 (N): CB 39.736 39.736 41.114 -1.378 RESID 13 (N): H 7.423 7.423 8.022 -0.599 RESID 14 (A): HA 4.136 4.136 4.092 0.044 RESID 14 (A): CA 55.484 55.484 54.807 0.677 RESID 14 (A): CB 19.020 19.020 18.640 0.380 RESID 15 (V): N 120.332 120.332 117.919 2.413 RESID 15 (V): HA 4.191 4.191 3.707 0.484 RESID 15 (V): CA 65.158 65.158 66.488 -1.330 RESID 15 (V): CB 31.513 31.513 31.230 0.283 RESID 15 (V): H 7.938 7.938 8.891 -0.953 RESID 16 (E): N 118.751 118.751 119.730 -0.979 RESID 16 (E): HA 3.550 3.550 3.853 -0.303 RESID 16 (E): CA 59.495 59.495 59.792 -0.297 RESID 16 (E): CB 30.851 30.851 28.991 1.860 RESID 16 (E): H 8.470 8.470 8.515 -0.045 RESID 17 (S): N 112.637 112.637 113.853 -1.216 RESID 17 (S): HA 3.968 3.968 4.115 -0.147 RESID 17 (S): CA 62.523 62.523 61.910 0.613 RESID 17 (S): CB 62.669 62.669 62.899 -0.230 RESID 17 (S): H 8.386 8.386 8.084 0.302 RESID 18 (K): N 124.394 124.394 121.688 2.706 RESID 18 (K): HA 4.287 4.287 4.101 0.186 RESID 18 (K): CA 57.421 57.421 58.862 -1.441 RESID 18 (K): CB 30.018 30.018 32.086 -2.068 RESID 18 (K): H 8.104 8.104 7.548 0.556 RESID 19 (L): N 118.589 118.589 120.036 -1.447 RESID 19 (L): HA 4.027 4.027 4.087 -0.060 RESID 19 (L): CA 58.178 58.178 58.469 -0.291 RESID 19 (L): CB 42.135 42.135 41.208 0.927 RESID 19 (L): H 8.742 8.742 7.731 1.011 RESID 20 (A): N 121.037 121.037 121.239 -0.202 RESID 20 (A): HA 3.775 3.775 3.770 0.005 RESID 20 (A): CA 56.194 56.194 55.223 0.971 RESID 20 (A): CB 16.862 16.862 18.252 -1.390 RESID 20 (A): H 8.199 8.199 8.458 -0.259 RESID 21 (E): N 118.948 118.948 118.594 0.354 RESID 21 (E): HA 4.129 4.129 4.117 0.012 RESID 21 (E): CA 59.788 59.788 58.908 0.880 RESID 21 (E): CB 29.887 29.887 29.570 0.317 RESID 21 (E): H 7.716 7.716 7.861 -0.145 RESID 22 (I): N 120.355 120.355 121.495 -1.140 RESID 22 (I): HA 3.780 3.780 3.786 -0.006 RESID 22 (I): CA 65.850 65.850 65.329 0.521 RESID 22 (I): CB 38.677 38.677 37.931 0.746 RESID 22 (I): H 8.409 8.409 7.928 0.481 RESID 23 (W): N 120.272 120.272 119.391 0.881 RESID 23 (W): HA 4.191 4.191 4.361 -0.170 RESID 23 (W): CA 61.819 61.819 61.739 0.080 RESID 23 (W): CB 29.177 29.177 28.461 0.716 RESID 23 (W): H 9.551 9.551 8.803 0.748 RESID 24 (E): N 119.281 119.281 119.246 0.035 RESID 24 (E): HA 4.210 4.210 4.019 0.191 RESID 24 (E): CA 60.695 60.695 60.021 0.674 RESID 24 (E): CB 29.397 29.397 29.157 0.239 RESID 24 (E): H 9.039 9.039 7.917 1.122 RESID 25 (R): N 119.408 119.408 118.657 0.751 RESID 25 (R): HA 4.205 4.205 4.140 0.065 RESID 25 (R): CA 59.015 59.015 58.981 0.034 RESID 25 (R): CB 30.246 30.246 30.263 -0.017 RESID 25 (R): H 8.060 8.060 8.124 -0.064 RESID 26 (V): N 119.220 119.220 119.092 0.128 RESID 26 (V): HA 3.782 3.782 3.919 -0.137 RESID 26 (V): CA 65.845 65.845 64.838 1.007 RESID 26 (V): CB 32.717 32.717 32.016 0.701 RESID 26 (V): H 8.475 8.475 7.306 1.169 RESID 27 (L): N 116.095 116.095 116.804 -0.709 RESID 27 (L): HA 4.018 4.018 4.099 -0.081 RESID 27 (L): CA 55.757 55.757 55.755 0.002 RESID 27 (L): CB 42.504 42.504 42.102 0.402 RESID 27 (L): H 9.005 9.005 8.445 0.560 RESID 28 (G): N 108.722 108.722 107.731 0.991 RESID 28 (G): CA 46.721 46.721 45.571 1.150 RESID 28 (G): H 8.056 8.056 7.955 0.101 RESID 29 (V): N 115.103 115.103 115.256 -0.153 RESID 29 (V): HA 4.457 4.457 4.741 -0.284 RESID 29 (V): CA 59.845 59.845 59.404 0.441 RESID 29 (V): CB 35.477 35.477 34.040 1.437 RESID 29 (V): H 7.044 7.044 7.538 -0.494 RESID 30 (S): N 115.417 115.417 114.906 0.511 RESID 30 (S): HA 4.683 4.683 4.756 -0.073 RESID 30 (S): CA 56.970 56.970 57.367 -0.397 RESID 30 (S): CB 65.294 65.294 64.638 0.656 RESID 30 (S): H 8.151 8.151 8.246 -0.095 RESID 31 (G): N 112.008 112.008 112.601 -0.593 RESID 31 (G): CA 46.545 46.545 44.901 1.644 RESID 31 (G): H 8.573 8.573 9.068 -0.495 RESID 32 (I): N 121.204 121.204 122.723 -1.519 RESID 32 (I): HA 3.898 3.898 4.264 -0.366 RESID 32 (I): CA 63.126 63.126 59.684 3.442 RESID 32 (I): CB 38.993 38.993 37.353 1.640 RESID 32 (I): H 8.241 8.241 7.713 0.528 RESID 33 (G): N 115.038 115.038 114.855 0.183 RESID 33 (G): CA 44.330 44.330 43.980 0.350 RESID 33 (G): H 8.760 8.760 8.447 0.313 RESID 34 (I): N 110.067 110.067 117.833 -7.766 RESID 34 (I): HA 4.017 4.017 4.041 -0.024 RESID 34 (I): CA 64.500 64.500 64.088 0.412 RESID 34 (I): CB 37.731 37.731 38.384 -0.653 RESID 34 (I): H 8.566 8.566 8.604 -0.038 RESID 35 (L): N 117.052 117.052 114.371 2.681 RESID 35 (L): HA 4.692 4.692 4.578 0.114 RESID 35 (L): CA 53.247 53.247 53.748 -0.501 RESID 35 (L): CB 42.094 42.094 40.745 1.349 RESID 35 (L): H 8.191 8.191 7.940 0.251 RESID 36 (D): N 121.535 121.535 121.291 0.244 RESID 36 (D): HA 4.387 4.387 4.499 -0.112 RESID 36 (D): CA 55.244 55.244 54.086 1.158 RESID 36 (D): CB 41.170 41.170 41.756 -0.586 RESID 36 (D): H 7.098 7.098 7.425 -0.327 RESID 37 (N): N 123.266 123.266 123.216 0.050 RESID 37 (N): HA 4.954 4.954 5.144 -0.190 RESID 37 (N): CA 53.319 53.319 53.437 -0.118 RESID 37 (N): CB 39.610 39.610 38.945 0.665 RESID 37 (N): H 9.116 9.116 8.522 0.594 RESID 38 (F): N 126.469 126.469 127.350 -0.881 RESID 38 (F): HA 3.393 3.393 3.964 -0.571 RESID 38 (F): CA 61.965 61.965 62.329 -0.364 RESID 38 (F): CB 40.851 40.851 38.932 1.919 RESID 38 (F): H 9.344 9.344 8.601 0.743 RESID 39 (F): N 112.189 112.189 114.808 -2.619 RESID 39 (F): HA 3.933 3.933 4.452 -0.519 RESID 39 (F): CA 59.682 59.682 60.184 -0.503 RESID 39 (F): CB 38.040 38.040 38.477 -0.437 RESID 39 (F): H 8.052 8.052 8.003 0.049 RESID 40 (Q): N 119.928 119.928 120.490 -0.562 RESID 40 (Q): HA 4.392 4.392 4.167 0.225 RESID 40 (Q): CA 57.191 57.191 58.358 -1.167 RESID 40 (Q): CB 29.466 29.466 28.548 0.918 RESID 40 (Q): H 8.297 8.297 8.068 0.229 RESID 41 (I): N 110.997 110.997 116.459 -5.462 RESID 41 (I): HA 4.493 4.493 3.898 0.595 RESID 41 (I): CA 61.348 61.348 62.318 -0.970 RESID 41 (I): CB 37.882 37.882 38.315 -0.433 RESID 41 (I): H 7.133 7.133 7.698 -0.565 RESID 42 (G): N 106.355 106.355 106.308 0.047 RESID 42 (G): CA 44.679 44.679 44.415 0.264 RESID 42 (G): H 7.433 7.433 7.440 -0.007 RESID 43 (G): N 107.808 107.808 109.389 -1.581 RESID 43 (G): CA 45.389 45.389 44.373 1.016 RESID 43 (G): H 7.826 7.826 7.424 0.402 RESID 44 (H): N 112.337 112.337 117.331 -4.994 RESID 44 (H): HA 4.979 4.979 5.104 -0.125 RESID 44 (H): CA 54.773 54.773 54.622 0.151 RESID 44 (H): CB 31.867 31.867 31.060 0.807 RESID 44 (H): H 6.369 6.369 7.893 -1.524 RESID 45 (A): HA 4.264 4.264 4.254 0.010 RESID 45 (A): CA 57.581 57.581 55.610 1.971 RESID 45 (A): CB 18.718 18.718 18.325 0.394 RESID 46 (L): N 117.791 117.791 118.017 -0.226 RESID 46 (L): HA 4.420 4.420 4.116 0.304 RESID 46 (L): CA 58.559 58.559 58.070 0.489 RESID 46 (L): CB 41.652 41.652 41.442 0.210 RESID 46 (L): H 8.807 8.807 8.523 0.284 RESID 47 (K): N 118.822 118.822 118.121 0.701 RESID 47 (K): HA 4.200 4.200 3.921 0.279 RESID 47 (K): CA 58.352 58.352 59.403 -1.051 RESID 47 (K): CB 32.994 32.994 32.111 0.883 RESID 47 (K): H 7.589 7.589 7.339 0.250 RESID 48 (A): N 122.769 122.769 122.562 0.207 RESID 48 (A): HA 3.575 3.575 3.526 0.049 RESID 48 (A): CA 55.102 55.102 54.919 0.183 RESID 48 (A): CB 18.239 18.239 17.990 0.249 RESID 48 (A): H 8.736 8.736 8.433 0.303 RESID 49 (M): N 116.936 116.936 115.824 1.112 RESID 49 (M): HA 4.169 4.169 4.069 0.100 RESID 49 (M): CA 58.869 58.869 59.263 -0.394 RESID 49 (M): CB 32.511 32.511 32.410 0.101 RESID 49 (M): H 8.000 8.000 8.199 -0.199 RESID 50 (A): N 123.686 123.686 122.098 1.588 RESID 50 (A): HA 4.401 4.401 4.156 0.245 RESID 50 (A): CA 55.265 55.265 54.979 0.286 RESID 50 (A): CB 18.320 18.320 18.087 0.233 RESID 50 (A): H 7.389 7.389 7.652 -0.263 RESID 51 (V): N 118.885 118.885 119.782 -0.897 RESID 51 (V): HA 3.437 3.437 3.546 -0.109 RESID 51 (V): CA 66.975 66.975 66.739 0.236 RESID 51 (V): CB 31.268 31.268 31.115 0.153 RESID 51 (V): H 7.981 7.981 7.429 0.552 RESID 52 (A): N 121.555 121.555 121.823 -0.268 RESID 52 (A): HA 3.990 3.990 3.873 0.117 RESID 52 (A): CA 56.056 56.056 55.217 0.839 RESID 52 (A): CB 18.099 18.099 17.988 0.111 RESID 52 (A): H 8.499 8.499 8.083 0.416 RESID 53 (A): N 121.958 121.958 120.419 1.539 RESID 53 (A): HA 4.346 4.346 4.052 0.294 RESID 53 (A): CA 55.454 55.454 55.178 0.276 RESID 53 (A): CB 18.079 18.079 18.163 -0.084 RESID 53 (A): H 8.238 8.238 7.739 0.499 RESID 54 (Q): N 118.520 118.520 117.978 0.542 RESID 54 (Q): HA 4.157 4.157 4.119 0.038 RESID 54 (Q): CA 59.303 59.303 58.625 0.678 RESID 54 (Q): CB 28.684 28.684 28.817 -0.133 RESID 54 (Q): H 7.914 7.914 7.721 0.193 RESID 55 (V): N 121.643 121.643 121.558 0.085 RESID 55 (V): HA 3.673 3.673 3.862 -0.189 RESID 55 (V): CA 67.521 67.521 67.221 0.300 RESID 55 (V): CB 31.569 31.569 31.690 -0.121 RESID 55 (V): H 8.915 8.915 8.732 0.183 RESID 56 (H): N 120.993 120.993 119.410 1.583 RESID 56 (H): HA 4.314 4.314 4.773 -0.459 RESID 56 (H): CA 60.994 60.994 59.023 1.971 RESID 56 (H): CB 30.226 30.226 29.926 0.300 RESID 56 (H): H 8.328 8.328 8.619 -0.291 RESID 57 (R): N 119.241 119.241 117.845 1.396 RESID 57 (R): HA 3.963 3.963 4.282 -0.319 RESID 57 (R): CA 59.269 59.269 58.586 0.683 RESID 57 (R): CB 30.220 30.220 30.026 0.194 RESID 57 (R): H 7.849 7.849 7.626 0.223 RESID 58 (E): N 116.079 116.079 118.883 -2.804 RESID 58 (E): HA 3.944 3.944 4.251 -0.307 RESID 58 (E): CA 58.351 58.351 57.973 0.378 RESID 58 (E): CB 30.571 30.571 30.287 0.284 RESID 58 (E): H 7.874 7.874 8.127 -0.253 RESID 59 (Y): N 112.274 112.274 117.124 -4.850 RESID 59 (Y): HA 4.686 4.686 4.527 0.159 RESID 59 (Y): CA 58.616 58.616 58.027 0.589 RESID 59 (Y): CB 40.589 40.589 38.520 2.069 RESID 59 (Y): H 8.303 8.303 8.362 -0.059 RESID 60 (Q): N 115.629 115.629 115.539 0.090 RESID 60 (Q): HA 3.481 3.481 4.282 -0.801 RESID 60 (Q): CA 57.418 57.418 56.694 0.724 RESID 60 (Q): CB 25.628 25.628 26.843 -1.215 RESID 60 (Q): H 8.382 8.382 8.351 0.031 RESID 61 (V): N 114.547 114.547 116.319 -1.772 RESID 61 (V): HA 4.347 4.347 4.056 0.291 RESID 61 (V): CA 60.118 60.118 60.205 -0.087 RESID 61 (V): CB 35.547 35.547 35.245 0.302 RESID 61 (V): H 6.532 6.532 7.824 -1.292 RESID 62 (E): N 125.938 125.938 127.335 -1.397 RESID 62 (E): HA 4.270 4.270 3.678 0.592 RESID 62 (E): CA 55.857 55.857 57.052 -1.195 RESID 62 (E): CB 30.334 30.334 30.399 -0.065 RESID 62 (E): H 8.741 8.741 8.224 0.517 RESID 63 (L): N 127.837 127.837 126.801 1.036 RESID 63 (L): HA 4.845 4.845 4.855 -0.010 RESID 63 (L): CA 50.751 50.751 50.787 -0.036 RESID 63 (L): CB 43.313 43.313 42.080 1.233 RESID 63 (L): H 8.939 8.939 8.446 0.493 RESID 64 (P): HA 4.446 4.446 4.605 -0.159 RESID 64 (P): CA 62.060 62.060 62.040 0.020 RESID 64 (P): CB 32.346 32.346 32.785 -0.439 RESID 65 (L): N 126.325 126.325 122.655 3.670 RESID 65 (L): HA 3.772 3.772 3.932 -0.160 RESID 65 (L): CA 58.426 58.426 57.898 0.527 RESID 65 (L): CB 40.688 40.688 42.284 -1.596 RESID 65 (L): H 8.746 8.746 8.689 0.057 RESID 66 (K): N 114.157 114.157 118.750 -4.593 RESID 66 (K): HA 3.999 3.999 4.350 -0.351 RESID 66 (K): CA 59.383 59.383 59.073 0.310 RESID 66 (K): CB 32.166 32.166 31.780 0.386 RESID 66 (K): H 8.551 8.551 8.566 -0.015 RESID 67 (V): N 119.827 119.827 119.198 0.629 RESID 67 (V): HA 3.611 3.611 3.719 -0.108 RESID 67 (V): CA 65.655 65.655 64.897 0.758 RESID 67 (V): CB 31.425 31.425 31.928 -0.503 RESID 67 (V): H 7.190 7.190 7.658 -0.468 RESID 68 (L): N 120.867 120.867 122.361 -1.494 RESID 68 (L): HA 3.922 3.922 3.874 0.048 RESID 68 (L): CA 58.322 58.322 57.942 0.380 RESID 68 (L): CB 41.911 41.911 41.196 0.716 RESID 68 (L): H 6.936 6.936 7.468 -0.532 RESID 69 (F): N 112.682 112.682 117.426 -4.744 RESID 69 (F): HA 4.265 4.265 4.774 -0.509 RESID 69 (F): CA 60.265 60.265 60.364 -0.099 RESID 69 (F): CB 38.725 38.725 38.860 -0.135 RESID 69 (F): H 8.201 8.201 8.606 -0.405 RESID 70 (A): N 118.803 118.803 121.737 -2.934 RESID 70 (A): HA 4.302 4.302 3.573 0.729 RESID 70 (A): CA 54.025 54.025 53.259 0.766 RESID 70 (A): CB 19.656 19.656 19.110 0.546 RESID 70 (A): H 7.448 7.448 7.462 -0.014 RESID 71 (Q): N 116.280 116.280 115.964 0.316 RESID 71 (Q): HA 4.848 4.848 4.745 0.103 RESID 71 (Q): CA 53.120 53.120 52.308 0.812 RESID 71 (Q): CB 29.026 29.026 29.771 -0.745 RESID 71 (Q): H 7.561 7.561 8.104 -0.543 RESID 72 (P): HA 4.989 4.989 4.743 0.246 RESID 72 (P): CA 64.307 64.307 63.124 1.183 RESID 72 (P): CB 30.240 30.240 30.183 0.057 RESID 73 (T): N 109.972 109.972 111.438 -1.466 RESID 73 (T): HA 5.198 5.198 5.413 -0.215 RESID 73 (T): CA 59.292 59.292 59.276 0.016 RESID 73 (T): CB 72.314 72.314 73.201 -0.887 RESID 73 (T): H 8.303 8.303 7.955 0.348 RESID 74 (I): N 125.105 125.105 123.391 1.714 RESID 74 (I): HA 3.061 3.061 3.171 -0.110 RESID 74 (I): CA 66.019 66.019 64.590 1.429 RESID 74 (I): CB 37.443 37.443 36.624 0.819 RESID 74 (I): H 9.908 9.908 8.460 1.448 RESID 75 (K): N 119.445 119.445 120.756 -1.311 RESID 75 (K): HA 3.797 3.797 3.832 -0.035 RESID 75 (K): CA 60.205 60.205 60.236 -0.030 RESID 75 (K): CB 33.098 33.098 32.151 0.947 RESID 75 (K): H 9.024 9.024 8.139 0.885 RESID 76 (A): N 119.581 119.581 121.094 -1.513 RESID 76 (A): HA 4.216 4.216 4.275 -0.059 RESID 76 (A): CA 54.809 54.809 54.846 -0.037 RESID 76 (A): CB 19.422 19.422 18.181 1.241 RESID 76 (A): H 7.621 7.621 8.265 -0.644 RESID 77 (L): N 121.833 121.833 119.033 2.800 RESID 77 (L): HA 4.097 4.097 3.975 0.122 RESID 77 (L): CA 57.612 57.612 57.643 -0.031 RESID 77 (L): CB 42.192 42.192 41.464 0.728 RESID 77 (L): H 8.915 8.915 7.814 1.101 RESID 78 (A): N 120.481 120.481 122.479 -1.998 RESID 78 (A): HA 3.751 3.751 3.855 -0.104 RESID 78 (A): CA 55.117 55.117 55.588 -0.471 RESID 78 (A): CB 19.603 19.603 18.242 1.361 RESID 78 (A): H 9.393 9.393 8.630 0.763 RESID 79 (Q): N 117.799 117.799 117.330 0.469 RESID 79 (Q): HA 4.069 4.069 4.034 0.035 RESID 79 (Q): CA 58.790 58.790 58.533 0.257 RESID 79 (Q): CB 28.256 28.256 28.542 -0.286 RESID 79 (Q): H 7.179 7.179 8.344 -1.165 RESID 80 (Y): N 121.754 121.754 122.559 -0.805 RESID 80 (Y): HA 3.982 3.982 4.080 -0.098 RESID 80 (Y): CA 61.965 61.965 61.536 0.429 RESID 80 (Y): CB 38.227 38.227 38.672 -0.445 RESID 80 (Y): H 7.716 7.716 7.924 -0.208 RESID 81 (V): N 117.864 117.864 118.729 -0.865 RESID 81 (V): HA 3.264 3.264 3.341 -0.077 RESID 81 (V): CA 66.719 66.719 65.972 0.747 RESID 81 (V): CB 32.032 32.032 31.716 0.316 RESID 81 (V): H 8.536 8.536 8.655 -0.119 RESID 82 (A): N 121.044 121.044 122.871 -1.827 RESID 82 (A): HA 3.931 3.931 4.031 -0.100 RESID 82 (A): CA 55.130 55.130 55.165 -0.035 RESID 82 (A): CB 18.588 18.588 18.214 0.374 RESID 82 (A): H 8.420 8.420 8.354 0.066 RESID 83 (T): N 109.020 109.020 112.576 -3.556 RESID 83 (T): HA 4.081 4.081 4.024 0.057 RESID 83 (T): CA 64.388 64.388 65.295 -0.907 RESID 83 (T): CB 69.529 69.529 68.660 0.869 RESID 83 (T): H 7.558 7.558 7.927 -0.369 RESID 84 (R): N 119.856 119.856 118.388 1.468 RESID 84 (R): HA 4.199 4.199 3.905 0.294 RESID 84 (R): CA 56.279 56.279 58.422 -2.143 RESID 84 (R): CB 30.866 30.866 30.241 0.625 RESID 84 (R): H 7.368 7.368 7.184 0.184 RESID 85 (S): N 114.607 114.607 112.087 2.520 RESID 85 (S): HA 4.301 4.301 4.318 -0.017 RESID 85 (S): CA 58.927 58.927 59.562 -0.635 RESID 85 (S): CB 63.778 63.778 63.433 0.345 RESID 85 (S): H 7.783 7.783 7.623 0.160 RESID 86 (H): HA 4.608 4.608 4.702 -0.094 RESID 86 (H): CA 56.102 56.102 54.393 1.709 RESID 86 (H): CB 30.233 30.233 29.129 1.104 RESID 87 (H): N 125.453 125.453 120.708 4.745 RESID 87 (H): HA 4.421 4.421 4.415 0.006 RESID 87 (H): CA 57.381 57.381 57.251 0.130 RESID 87 (H): CB 30.430 30.430 30.636 -0.206 RESID 87 (H): H 8.102 8.102 8.478 -0.376 N HA C CA CB H RESID 4 (T): -2.248 -0.048 ----- -0.762 0.166 -0.036 RESID 5 (E): -2.799 -0.134 ----- 0.458 0.626 -0.252 RESID 6 (A): 1.843 -0.002 ----- 0.520 -0.248 0.547 RESID 7 (Q): 0.858 -0.288 ----- 1.125 -1.202 -0.029 RESID 8 (Y): 1.028 -0.005 ----- 1.152 -0.590 0.249 RESID 9 (V): 1.534 -0.026 ----- 0.136 0.255 -1.575 RESID 10 (A): 0.584 -0.608 ----- -0.095 -0.818 0.130 RESID 11 (P): ----- -0.081 ----- 0.849 0.455 ----- RESID 12 (T): -1.953 0.008 ----- 0.536 1.827 0.682 RESID 13 (N): -4.127 -0.098 ----- -0.251 -1.378 -0.599 RESID 14 (A): ----- 0.044 ----- 0.677 0.380 ----- RESID 15 (V): 2.413 0.484 ----- -1.330 0.283 -0.953 RESID 16 (E): -0.979 -0.303 ----- -0.297 1.860 -0.045 RESID 17 (S): -1.216 -0.147 ----- 0.613 -0.230 0.302 RESID 18 (K): 2.706 0.186 ----- -1.441 -2.068 0.556 RESID 19 (L): -1.447 -0.060 ----- -0.291 0.927 1.011 RESID 20 (A): -0.202 0.005 ----- 0.971 -1.390 -0.259 RESID 21 (E): 0.354 0.012 ----- 0.880 0.317 -0.145 RESID 22 (I): -1.140 -0.006 ----- 0.521 0.746 0.481 RESID 23 (W): 0.881 -0.170 ----- 0.080 0.716 0.748 RESID 24 (E): 0.035 0.191 ----- 0.674 0.239 1.122 RESID 25 (R): 0.751 0.065 ----- 0.034 -0.017 -0.064 RESID 26 (V): 0.128 -0.137 ----- 1.007 0.701 1.169 RESID 27 (L): -0.709 -0.081 ----- 0.002 0.402 0.560 RESID 28 (G): 0.991 ----- ----- 1.150 ----- 0.101 RESID 29 (V): -0.153 -0.284 ----- 0.441 1.437 -0.494 RESID 30 (S): 0.511 -0.073 ----- -0.397 0.656 -0.095 RESID 31 (G): -0.593 ----- ----- 1.644 ----- -0.495 RESID 32 (I): -1.519 -0.366 ----- 3.442 1.640 0.528 RESID 33 (G): 0.183 ----- ----- 0.350 ----- 0.313 RESID 34 (I): -7.766 -0.024 ----- 0.412 -0.653 -0.038 RESID 35 (L): 2.681 0.114 ----- -0.501 1.349 0.251 RESID 36 (D): 0.244 -0.112 ----- 1.158 -0.586 -0.327 RESID 37 (N): 0.050 -0.190 ----- -0.118 0.665 0.594 RESID 38 (F): -0.881 -0.571 ----- -0.364 1.919 0.743 RESID 39 (F): -2.619 -0.519 ----- -0.503 -0.437 0.049 RESID 40 (Q): -0.562 0.225 ----- -1.167 0.918 0.229 RESID 41 (I): -5.462 0.595 ----- -0.970 -0.433 -0.565 RESID 42 (G): 0.047 ----- ----- 0.264 ----- -0.007 RESID 43 (G): -1.581 ----- ----- 1.016 ----- 0.402 RESID 44 (H): -4.994 -0.125 ----- 0.151 0.807 -1.524 RESID 45 (A): ----- 0.010 ----- 1.971 0.394 ----- RESID 46 (L): -0.226 0.304 ----- 0.489 0.210 0.284 RESID 47 (K): 0.701 0.279 ----- -1.051 0.883 0.250 RESID 48 (A): 0.207 0.049 ----- 0.183 0.249 0.303 RESID 49 (M): 1.112 0.100 ----- -0.394 0.101 -0.199 RESID 50 (A): 1.588 0.245 ----- 0.286 0.233 -0.263 RESID 51 (V): -0.897 -0.109 ----- 0.236 0.153 0.552 RESID 52 (A): -0.268 0.117 ----- 0.839 0.111 0.416 RESID 53 (A): 1.539 0.294 ----- 0.276 -0.084 0.499 RESID 54 (Q): 0.542 0.038 ----- 0.678 -0.133 0.193 RESID 55 (V): 0.085 -0.189 ----- 0.300 -0.121 0.183 RESID 56 (H): 1.583 -0.459 ----- 1.971 0.300 -0.291 RESID 57 (R): 1.396 -0.319 ----- 0.683 0.194 0.223 RESID 58 (E): -2.804 -0.307 ----- 0.378 0.284 -0.253 RESID 59 (Y): -4.850 0.159 ----- 0.589 2.069 -0.059 RESID 60 (Q): 0.090 -0.801 ----- 0.724 -1.215 0.031 RESID 61 (V): -1.772 0.291 ----- -0.087 0.302 -1.292 RESID 62 (E): -1.397 0.592 ----- -1.195 -0.065 0.517 RESID 63 (L): 1.036 -0.010 ----- -0.036 1.233 0.493 RESID 64 (P): ----- -0.159 ----- 0.020 -0.439 ----- RESID 65 (L): 3.670 -0.160 ----- 0.527 -1.596 0.057 RESID 66 (K): -4.593 -0.351 ----- 0.310 0.386 -0.015 RESID 67 (V): 0.629 -0.108 ----- 0.758 -0.503 -0.468 RESID 68 (L): -1.494 0.048 ----- 0.380 0.716 -0.532 RESID 69 (F): -4.744 -0.509 ----- -0.099 -0.135 -0.405 RESID 70 (A): -2.934 0.729 ----- 0.766 0.546 -0.014 RESID 71 (Q): 0.316 0.103 ----- 0.812 -0.745 -0.543 RESID 72 (P): ----- 0.246 ----- 1.183 0.057 ----- RESID 73 (T): -1.466 -0.215 ----- 0.016 -0.887 0.348 RESID 74 (I): 1.714 -0.110 ----- 1.429 0.819 1.448 RESID 75 (K): -1.311 -0.035 ----- -0.030 0.947 0.885 RESID 76 (A): -1.513 -0.059 ----- -0.037 1.241 -0.644 RESID 77 (L): 2.800 0.122 ----- -0.031 0.728 1.101 RESID 78 (A): -1.998 -0.104 ----- -0.471 1.361 0.763 RESID 79 (Q): 0.469 0.035 ----- 0.257 -0.286 -1.165 RESID 80 (Y): -0.805 -0.098 ----- 0.429 -0.445 -0.208 RESID 81 (V): -0.865 -0.077 ----- 0.747 0.316 -0.119 RESID 82 (A): -1.827 -0.100 ----- -0.035 0.374 0.066 RESID 83 (T): -3.556 0.057 ----- -0.907 0.869 -0.369 RESID 84 (R): 1.468 0.294 ----- -2.143 0.625 0.184 RESID 85 (S): 2.520 -0.017 ----- -0.635 0.345 0.160 RESID 86 (H): ----- -0.094 ----- 1.709 1.104 ----- RESID 87 (H): 4.745 0.006 ----- 0.130 -0.206 -0.376 DATA CS_STAT_INFO N RMS: 2.228 ppm Count: 78 Average Difference: 0.465 +/- 2.193 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 90 Average Difference: 0.053 +/- 0.324 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: 0.873 ppm Count: 85 Average Difference: -0.287 +/- 0.829 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 80 Average Difference: -0.246 +/- 0.817 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 78 Average Difference: -0.064 +/- 0.580 ppm